REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1nr0_1_A DATA FIRST_RESID 2 DATA SEQUENCE SEFSQTALFP SLPRTARGTA VVLGNTPAGD KIQYCNGTSV YTVPVGSLTD DATA SEQUENCE TEIYTEHSHQ TTVAKTSPSG YYCASGDVHG NVRIWDTTQT THILKTTIPV DATA SEQUENCE FSGPVKDISW DSESKRIAAV GEGRERFGHV FLFDTGTSNG NLTGQARAMN DATA SEQUENCE SVDFKPSRPF RIISGSDDNT VAIFEGPPFK FKSTFGEHTK FVHSVRYNPD DATA SEQUENCE GSLFASTGGD GTIVLYNGVD GTKTGVFEDD SLKNVAHSGS VFGLTWSPDG DATA SEQUENCE TKIASASADK TIKIWNVATL KVEKTIPVGT RIEDQQLGII WTKQALVSIS DATA SEQUENCE ANGFINFVNP ELGSIDQVRY GHNKAITALS SSADGKTLFS ADAEGHINSW DATA SEQUENCE DISTGISNRV FPDVHATMIT GIKTTSKGDL FTVSWDDHLK VVPAGGSGVD DATA SEQUENCE SSKAVANKLS SQPLGLAVSA DGDIAVAACY KHIAIYSHGK LTEVPISYNS DATA SEQUENCE SCVALSNDKQ FVAVGGQDSK VHVYKLSGAS VSEVKTIVHP AEITSVAFSN DATA SEQUENCE NGAFLVATDQ SRKVIPYSVA NNFELAHTNS WTFHTAKVAC VSWSPDNVRL DATA SEQUENCE ATGSLDNSVI VWNMNKPSDH PIIIKGAHAM SSVNSVIWLN ETTIVSAGQD DATA SEQUENCE SNIKFWNVPF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.495 174.600 -0.176 0.000 1.055 2 S CA 0.000 58.075 58.200 -0.208 0.000 1.107 2 S CB 0.000 63.127 63.200 -0.122 0.000 0.593 3 E N 0.574 120.688 120.200 -0.144 0.000 2.427 3 E HA 0.527 4.877 4.350 0.000 0.000 0.196 3 E C 0.481 177.166 176.600 0.141 0.000 1.028 3 E CA 0.971 57.395 56.400 0.039 0.000 0.864 3 E CB -0.630 29.168 29.700 0.163 0.000 0.813 3 E HN 1.439 nan 8.360 nan 0.000 0.514 4 F N -3.084 116.843 119.950 -0.038 0.000 2.773 4 F HA 0.653 5.180 4.527 0.000 0.000 0.314 4 F C -0.689 175.151 175.800 0.067 0.000 1.160 4 F CA -0.910 57.092 58.000 0.003 0.000 0.920 4 F CB 1.120 40.097 39.000 -0.038 0.000 1.323 4 F HN 0.049 nan 8.300 nan 0.000 0.457 5 S N 0.247 116.085 115.700 0.230 0.000 2.533 5 S HA 0.388 4.858 4.470 0.000 0.000 0.271 5 S C -1.791 172.960 174.600 0.252 0.000 1.143 5 S CA -0.901 57.384 58.200 0.141 0.000 0.891 5 S CB 1.838 65.029 63.200 -0.015 0.000 1.105 5 S HN 1.103 nan 8.310 nan 0.000 0.468 6 Q N 1.292 121.157 119.800 0.107 0.000 2.295 6 Q HA 0.361 4.701 4.340 0.000 0.000 0.259 6 Q C 0.849 176.729 176.000 -0.201 0.000 0.976 6 Q CA 0.122 55.736 55.803 -0.315 0.000 0.923 6 Q CB 0.808 29.224 28.738 -0.537 0.000 1.185 6 Q HN 0.959 nan 8.270 nan 0.000 0.410 7 T N 0.482 114.915 114.554 -0.201 0.000 3.037 7 T HA 0.524 4.874 4.350 0.000 0.000 0.251 7 T C 0.271 174.875 174.700 -0.161 0.000 1.079 7 T CA 0.313 62.334 62.100 -0.132 0.000 1.067 7 T CB 0.525 69.340 68.868 -0.087 0.000 0.948 7 T HN 0.539 nan 8.240 nan 0.000 0.496 8 A N 0.405 123.101 122.820 -0.207 0.000 2.608 8 A HA 0.717 5.037 4.320 0.000 0.000 0.292 8 A C -2.324 175.166 177.584 -0.157 0.000 1.066 8 A CA -0.949 50.976 52.037 -0.186 0.000 0.676 8 A CB 1.257 20.040 19.000 -0.361 0.000 1.277 8 A HN 0.521 nan 8.150 nan 0.000 0.413 9 L N 0.702 121.892 121.223 -0.055 0.000 2.438 9 L HA 0.857 5.197 4.340 0.000 0.000 0.270 9 L C -2.124 174.892 176.870 0.242 0.000 0.972 9 L CA -0.411 54.421 54.840 -0.013 0.000 0.831 9 L CB 1.471 43.530 42.059 0.001 0.000 1.273 9 L HN 0.488 nan 8.230 nan 0.000 0.405 10 F N 6.535 126.452 119.950 -0.055 0.000 2.293 10 F HA 0.526 5.053 4.527 0.000 0.000 0.370 10 F C -2.100 173.655 175.800 -0.074 0.000 1.090 10 F CA -2.870 55.026 58.000 -0.174 0.000 1.133 10 F CB 0.491 39.036 39.000 -0.758 0.000 1.360 10 F HN 0.342 nan 8.300 nan 0.000 0.489 11 P HA 0.061 nan 4.420 nan 0.000 0.274 11 P C 0.116 177.538 177.300 0.204 0.000 1.237 11 P CA -0.140 63.097 63.100 0.227 0.000 0.793 11 P CB 1.466 33.312 31.700 0.245 0.000 0.977 12 S N 1.490 117.224 115.700 0.057 0.000 2.563 12 S HA 0.115 4.585 4.470 0.000 0.000 0.284 12 S C 0.422 175.006 174.600 -0.026 0.000 1.331 12 S CA -0.402 57.800 58.200 0.003 0.000 1.047 12 S CB -0.556 62.554 63.200 -0.150 0.000 0.859 12 S HN 0.277 nan 8.310 nan 0.000 0.514 13 L N 4.634 125.874 121.223 0.029 0.000 2.468 13 L HA 0.469 4.809 4.340 0.000 0.000 0.254 13 L C -1.713 174.990 176.870 -0.279 0.000 1.171 13 L CA -2.339 52.434 54.840 -0.112 0.000 0.809 13 L CB 0.526 42.569 42.059 -0.028 0.000 1.155 13 L HN 0.569 nan 8.230 nan 0.000 0.473 14 P HA 0.050 nan 4.420 nan 0.000 0.274 14 P C -1.081 176.124 177.300 -0.159 0.000 1.231 14 P CA -0.463 62.366 63.100 -0.451 0.000 0.790 14 P CB 0.672 31.963 31.700 -0.681 0.000 0.951 15 R N 1.623 122.109 120.500 -0.023 0.000 2.537 15 R HA 0.302 4.642 4.340 0.000 0.000 0.280 15 R C -0.068 176.201 176.300 -0.051 0.000 1.058 15 R CA 0.365 56.465 56.100 -0.001 0.000 1.057 15 R CB -0.032 30.302 30.300 0.056 0.000 0.973 15 R HN 0.643 nan 8.270 nan 0.000 0.438 16 T N 0.582 115.095 114.554 -0.068 0.000 2.903 16 T HA 0.771 5.121 4.350 0.000 0.000 0.299 16 T C -1.129 173.518 174.700 -0.090 0.000 1.093 16 T CA -0.861 61.174 62.100 -0.108 0.000 1.002 16 T CB 2.018 70.790 68.868 -0.160 0.000 1.127 16 T HN 0.663 nan 8.240 nan 0.000 0.488 17 A N 1.852 124.602 122.820 -0.116 0.000 2.422 17 A HA 0.756 5.076 4.320 0.000 0.000 0.302 17 A C -0.090 177.410 177.584 -0.140 0.000 1.041 17 A CA -1.084 50.898 52.037 -0.092 0.000 0.708 17 A CB 1.188 20.152 19.000 -0.059 0.000 1.257 17 A HN 0.904 nan 8.150 nan 0.000 0.414 18 R N 0.760 121.196 120.500 -0.107 0.000 2.566 18 R HA 0.271 4.611 4.340 0.000 0.000 0.273 18 R C 1.288 177.503 176.300 -0.142 0.000 0.981 18 R CA 1.468 57.497 56.100 -0.119 0.000 1.091 18 R CB 0.164 30.430 30.300 -0.058 0.000 0.924 18 R HN 1.851 nan 8.270 nan 0.000 0.411 19 G N 2.372 111.046 108.800 -0.210 0.000 2.258 19 G HA2 -0.299 3.661 3.960 0.000 0.000 0.274 19 G HA3 -0.299 3.661 3.960 0.000 0.000 0.274 19 G C -0.216 174.478 174.900 -0.343 0.000 1.021 19 G CA 0.789 45.777 45.100 -0.187 0.000 0.798 19 G HN 0.580 nan 8.290 nan 0.000 0.507 20 T N 0.082 114.305 114.554 -0.551 0.000 2.848 20 T HA 0.721 5.071 4.350 0.000 0.000 0.285 20 T C 0.445 174.805 174.700 -0.566 0.000 0.995 20 T CA 0.203 62.066 62.100 -0.393 0.000 0.970 20 T CB 1.887 70.645 68.868 -0.183 0.000 0.976 20 T HN 1.299 nan 8.240 nan 0.000 0.441 21 A N 2.756 125.331 122.820 -0.408 0.000 2.445 21 A HA 0.577 4.897 4.320 0.000 0.000 0.242 21 A C 0.030 177.526 177.584 -0.147 0.000 1.075 21 A CA -0.316 51.562 52.037 -0.266 0.000 0.777 21 A CB 0.152 19.134 19.000 -0.030 0.000 1.013 21 A HN 0.691 nan 8.150 nan 0.000 0.493 22 V N 3.006 122.851 119.914 -0.115 0.000 2.459 22 V HA 0.420 4.540 4.120 0.000 0.000 0.295 22 V C -0.232 175.867 176.094 0.007 0.000 1.029 22 V CA -0.494 61.772 62.300 -0.057 0.000 0.874 22 V CB 1.522 33.290 31.823 -0.092 0.000 0.985 22 V HN 0.635 nan 8.190 nan 0.000 0.438 23 V N 6.324 126.269 119.914 0.051 0.000 2.459 23 V HA 0.520 4.640 4.120 0.000 0.000 0.295 23 V C -0.107 176.055 176.094 0.113 0.000 1.029 23 V CA -0.475 61.875 62.300 0.084 0.000 0.874 23 V CB 1.605 33.486 31.823 0.096 0.000 0.985 23 V HN 0.631 nan 8.190 nan 0.000 0.438 24 L N 3.495 124.787 121.223 0.115 0.000 2.334 24 L HA 0.914 5.254 4.340 0.000 0.000 0.270 24 L C 0.738 177.688 176.870 0.133 0.000 1.018 24 L CA -0.344 54.581 54.840 0.141 0.000 0.811 24 L CB 1.748 43.879 42.059 0.120 0.000 1.271 24 L HN 0.759 nan 8.230 nan 0.000 0.443 25 G N 0.508 109.388 108.800 0.133 0.000 2.788 25 G HA2 0.679 4.639 3.960 0.000 0.000 0.293 25 G HA3 0.679 4.639 3.960 0.000 0.000 0.293 25 G C -1.586 173.365 174.900 0.085 0.000 1.305 25 G CA -0.565 44.600 45.100 0.108 0.000 1.005 25 G HN 0.821 nan 8.290 nan 0.000 0.496 26 N N -2.097 116.634 118.700 0.051 0.000 2.859 26 N HA 0.499 5.239 4.740 0.000 0.000 0.250 26 N C -0.598 174.899 175.510 -0.021 0.000 1.341 26 N CA -0.555 52.514 53.050 0.032 0.000 0.881 26 N CB 1.422 39.943 38.487 0.057 0.000 1.516 26 N HN 0.633 nan 8.380 nan 0.000 0.503 27 T N -2.388 112.150 114.554 -0.027 0.000 2.904 27 T HA 0.382 4.732 4.350 0.000 0.000 0.290 27 T C -1.807 172.845 174.700 -0.081 0.000 1.018 27 T CA -1.349 60.705 62.100 -0.077 0.000 1.075 27 T CB 1.133 69.967 68.868 -0.056 0.000 0.986 27 T HN 0.341 nan 8.240 nan 0.000 0.523 28 P HA -0.177 nan 4.420 nan 0.000 0.217 28 P C 1.539 178.794 177.300 -0.074 0.000 1.162 28 P CA 1.815 64.837 63.100 -0.131 0.000 0.901 28 P CB -0.257 31.327 31.700 -0.193 0.000 0.793 29 A N -1.589 121.194 122.820 -0.061 0.000 2.168 29 A HA 0.305 4.625 4.320 0.000 0.000 0.215 29 A C 1.780 179.368 177.584 0.007 0.000 1.152 29 A CA 1.150 53.171 52.037 -0.028 0.000 0.716 29 A CB -1.367 17.618 19.000 -0.026 0.000 0.794 29 A HN 0.296 nan 8.150 nan 0.000 0.465 30 G N 0.284 109.092 108.800 0.013 0.000 2.143 30 G HA2 -0.319 3.641 3.960 0.000 0.000 0.249 30 G HA3 -0.319 3.641 3.960 0.000 0.000 0.249 30 G C 0.457 175.399 174.900 0.070 0.000 0.981 30 G CA 0.803 45.936 45.100 0.054 0.000 0.665 30 G HN 0.778 nan 8.290 nan 0.000 0.528 31 D N -0.127 120.302 120.400 0.048 0.000 2.355 31 D HA 0.095 4.735 4.640 0.000 0.000 0.218 31 D C 0.799 177.142 176.300 0.073 0.000 1.004 31 D CA 0.780 54.815 54.000 0.058 0.000 0.880 31 D CB 0.258 41.079 40.800 0.034 0.000 0.911 31 D HN 0.528 nan 8.370 nan 0.000 0.528 32 K N 0.274 120.714 120.400 0.067 0.000 2.498 32 K HA 0.511 4.831 4.320 0.000 0.000 0.254 32 K C -0.402 176.244 176.600 0.076 0.000 0.933 32 K CA -0.849 55.483 56.287 0.075 0.000 0.806 32 K CB 2.898 35.428 32.500 0.050 0.000 1.301 32 K HN 0.011 nan 8.250 nan 0.000 0.432 33 I N -1.762 118.864 120.570 0.094 0.000 2.947 33 I HA 0.482 4.652 4.170 0.000 0.000 0.314 33 I C -0.939 175.215 176.117 0.061 0.000 1.028 33 I CA -0.881 60.476 61.300 0.094 0.000 1.077 33 I CB 1.744 39.820 38.000 0.126 0.000 1.274 33 I HN 0.464 nan 8.210 nan 0.000 0.485 34 Q N 2.131 121.982 119.800 0.085 0.000 2.331 34 Q HA 0.540 4.880 4.340 0.000 0.000 0.272 34 Q C -1.881 174.220 176.000 0.168 0.000 1.062 34 Q CA -0.728 55.104 55.803 0.049 0.000 0.806 34 Q CB 2.786 31.570 28.738 0.076 0.000 1.312 34 Q HN 0.737 nan 8.270 nan 0.000 0.431 35 Y N -2.164 118.255 120.300 0.198 0.000 2.705 35 Y HA 0.786 5.336 4.550 0.000 0.000 0.332 35 Y C -1.313 174.750 175.900 0.272 0.000 1.221 35 Y CA -1.430 56.776 58.100 0.177 0.000 1.059 35 Y CB 0.758 39.284 38.460 0.111 0.000 1.298 35 Y HN 0.612 nan 8.280 nan 0.000 0.459 36 C N 1.574 121.194 119.300 0.535 0.000 2.614 36 C HA 0.834 5.294 4.460 0.000 0.000 0.320 36 C C -0.729 174.516 174.990 0.425 0.000 1.200 36 C CA -0.469 58.822 59.018 0.455 0.000 1.700 36 C CB 1.295 29.189 27.740 0.258 0.000 2.275 36 C HN 0.823 nan 8.230 nan 0.000 0.492 37 N N -0.605 118.372 118.700 0.462 0.000 2.504 37 N HA 0.573 5.313 4.740 0.000 0.000 0.268 37 N C 0.081 175.779 175.510 0.314 0.000 1.184 37 N CA 1.114 54.363 53.050 0.331 0.000 0.875 37 N CB 1.632 40.277 38.487 0.263 0.000 1.630 37 N HN 1.285 nan 8.380 nan 0.000 0.486 38 G N 1.027 109.949 108.800 0.203 0.000 2.611 38 G HA2 -0.311 3.649 3.960 0.000 0.000 0.301 38 G HA3 -0.311 3.649 3.960 0.000 0.000 0.301 38 G C 0.434 175.411 174.900 0.129 0.000 1.233 38 G CA 1.095 46.290 45.100 0.158 0.000 0.993 38 G HN 1.391 nan 8.290 nan 0.000 0.553 39 T N -2.171 112.442 114.554 0.098 0.000 3.214 39 T HA 0.658 5.008 4.350 0.000 0.000 0.264 39 T C 0.477 175.205 174.700 0.047 0.000 1.012 39 T CA 0.862 63.007 62.100 0.075 0.000 0.901 39 T CB 0.285 69.185 68.868 0.054 0.000 1.070 39 T HN 0.778 nan 8.240 nan 0.000 0.561 40 S N 0.534 116.267 115.700 0.055 0.000 2.664 40 S HA 0.758 5.228 4.470 0.000 0.000 0.304 40 S C -0.569 174.029 174.600 -0.002 0.000 1.099 40 S CA -0.713 57.451 58.200 -0.060 0.000 1.003 40 S CB 1.965 65.017 63.200 -0.248 0.000 1.092 40 S HN 0.245 nan 8.310 nan 0.000 0.525 41 V N 2.355 122.223 119.914 -0.076 0.000 2.487 41 V HA 0.419 4.539 4.120 0.000 0.000 0.298 41 V C -1.640 174.345 176.094 -0.182 0.000 1.028 41 V CA -0.609 61.738 62.300 0.077 0.000 0.860 41 V CB 0.907 32.943 31.823 0.356 0.000 0.991 41 V HN 0.805 nan 8.190 nan 0.000 0.427 42 Y N 1.820 122.111 120.300 -0.014 0.000 2.331 42 Y HA 0.539 5.089 4.550 0.000 0.000 0.338 42 Y C 0.779 176.552 175.900 -0.212 0.000 0.992 42 Y CA -0.608 57.391 58.100 -0.168 0.000 1.121 42 Y CB 1.948 40.146 38.460 -0.437 0.000 1.184 42 Y HN 0.499 nan 8.280 nan 0.000 0.469 43 T N 4.032 118.596 114.554 0.018 0.000 2.874 43 T HA 0.415 4.765 4.350 0.000 0.000 0.321 43 T C -0.640 174.078 174.700 0.031 0.000 1.075 43 T CA -0.562 61.553 62.100 0.024 0.000 0.966 43 T CB 0.072 68.984 68.868 0.073 0.000 1.001 43 T HN 0.278 nan 8.240 nan 0.000 0.476 44 V N 7.454 127.371 119.914 0.004 0.000 2.370 44 V HA 0.379 4.499 4.120 0.000 0.000 0.279 44 V C -1.969 174.194 176.094 0.114 0.000 1.029 44 V CA -2.257 60.085 62.300 0.071 0.000 0.870 44 V CB 1.194 33.070 31.823 0.088 0.000 0.984 44 V HN 0.624 nan 8.190 nan 0.000 0.451 45 P HA 0.105 nan 4.420 nan 0.000 0.275 45 P C 0.947 178.324 177.300 0.128 0.000 1.227 45 P CA -0.011 63.149 63.100 0.099 0.000 0.781 45 P CB 1.674 33.414 31.700 0.065 0.000 0.906 46 V N 0.849 120.846 119.914 0.138 0.000 2.667 46 V HA 0.078 4.198 4.120 0.000 0.000 0.252 46 V C 1.738 177.830 176.094 -0.004 0.000 1.065 46 V CA 1.920 64.318 62.300 0.164 0.000 1.083 46 V CB -1.616 30.338 31.823 0.217 0.000 0.692 46 V HN 0.609 nan 8.190 nan 0.000 0.468 47 G N -0.400 108.402 108.800 0.004 0.000 3.434 47 G HA2 0.423 4.383 3.960 0.000 0.000 0.258 47 G HA3 0.423 4.383 3.960 0.000 0.000 0.258 47 G C 0.220 175.100 174.900 -0.034 0.000 1.128 47 G CA 0.701 45.780 45.100 -0.034 0.000 0.792 47 G HN 0.641 nan 8.290 nan 0.000 0.539 48 S N -0.609 115.079 115.700 -0.020 0.000 2.546 48 S HA 0.449 4.919 4.470 0.000 0.000 0.272 48 S C 0.299 174.904 174.600 0.009 0.000 1.140 48 S CA -0.683 57.513 58.200 -0.007 0.000 0.920 48 S CB 1.166 64.374 63.200 0.014 0.000 1.083 48 S HN 0.013 nan 8.310 nan 0.000 0.476 49 L N 3.491 124.717 121.223 0.004 0.000 2.640 49 L HA 0.232 4.572 4.340 0.000 0.000 0.230 49 L C 1.662 178.594 176.870 0.104 0.000 1.123 49 L CA 0.585 55.443 54.840 0.029 0.000 0.900 49 L CB 0.083 42.120 42.059 -0.036 0.000 1.146 49 L HN 0.897 nan 8.230 nan 0.000 0.484 50 T N -7.077 107.534 114.554 0.095 0.000 3.016 50 T HA 0.123 4.473 4.350 0.000 0.000 0.271 50 T C 0.720 175.461 174.700 0.069 0.000 0.968 50 T CA -0.244 61.931 62.100 0.124 0.000 0.891 50 T CB 0.247 69.160 68.868 0.075 0.000 1.149 50 T HN -0.033 nan 8.240 nan 0.000 0.524 51 D N 2.303 122.738 120.400 0.058 0.000 2.525 51 D HA 0.195 4.835 4.640 0.000 0.000 0.229 51 D C -0.063 176.273 176.300 0.061 0.000 1.202 51 D CA -0.035 53.990 54.000 0.041 0.000 0.828 51 D CB 0.624 41.439 40.800 0.026 0.000 1.008 51 D HN 0.297 nan 8.370 nan 0.000 0.493 52 T N 1.370 115.978 114.554 0.090 0.000 2.932 52 T HA 0.070 4.420 4.350 0.000 0.000 0.312 52 T C 0.585 175.340 174.700 0.092 0.000 1.071 52 T CA 0.316 62.481 62.100 0.109 0.000 1.128 52 T CB 1.213 70.181 68.868 0.165 0.000 0.984 52 T HN 0.073 nan 8.240 nan 0.000 0.549 53 E N 1.735 121.988 120.200 0.088 0.000 2.212 53 E HA 0.607 4.957 4.350 0.000 0.000 0.270 53 E C -0.527 176.091 176.600 0.029 0.000 0.956 53 E CA -0.653 55.794 56.400 0.079 0.000 0.825 53 E CB 1.685 31.455 29.700 0.116 0.000 1.167 53 E HN 0.458 nan 8.360 nan 0.000 0.400 54 I N 1.766 122.326 120.570 -0.017 0.000 2.582 54 I HA 0.293 4.463 4.170 0.000 0.000 0.292 54 I C -1.372 174.665 176.117 -0.133 0.000 1.066 54 I CA -1.132 60.054 61.300 -0.189 0.000 1.053 54 I CB 1.497 39.345 38.000 -0.254 0.000 1.241 54 I HN 0.521 nan 8.210 nan 0.000 0.421 55 Y N 4.321 124.386 120.300 -0.392 0.000 2.328 55 Y HA 0.529 5.079 4.550 0.000 0.000 0.336 55 Y C -0.798 174.866 175.900 -0.394 0.000 0.960 55 Y CA -0.495 57.276 58.100 -0.549 0.000 1.134 55 Y CB 1.769 39.590 38.460 -1.066 0.000 1.166 55 Y HN 0.485 nan 8.280 nan 0.000 0.464 56 T N 6.660 120.777 114.554 -0.728 0.000 3.150 56 T HA 0.275 4.625 4.350 0.000 0.000 0.383 56 T C 0.118 174.451 174.700 -0.611 0.000 1.313 56 T CA -0.446 61.337 62.100 -0.529 0.000 1.235 56 T CB 0.363 69.070 68.868 -0.268 0.000 1.088 56 T HN 0.829 nan 8.240 nan 0.000 0.556 57 E N 0.231 119.961 120.200 -0.782 0.000 2.603 57 E HA 0.065 4.415 4.350 0.000 0.000 0.224 57 E C 0.152 176.587 176.600 -0.274 0.000 0.896 57 E CA -0.364 55.703 56.400 -0.554 0.000 1.224 57 E CB 0.580 29.841 29.700 -0.731 0.000 1.206 57 E HN 0.577 nan 8.360 nan 0.000 0.576 58 H N 0.887 119.851 119.070 -0.176 0.000 2.790 58 H HA 0.046 4.602 4.556 0.000 0.000 0.358 58 H C 1.280 176.589 175.328 -0.032 0.000 1.103 58 H CA 0.925 56.970 56.048 -0.006 0.000 1.426 58 H CB 1.509 31.318 29.762 0.079 0.000 1.424 58 H HN 0.098 nan 8.280 nan 0.000 0.599 59 S N 1.829 117.595 115.700 0.110 0.000 2.503 59 S HA 0.020 4.490 4.470 0.000 0.000 0.215 59 S C 0.326 174.831 174.600 -0.159 0.000 1.003 59 S CA -0.088 58.075 58.200 -0.062 0.000 0.910 59 S CB 0.245 63.356 63.200 -0.148 0.000 0.790 59 S HN 0.570 nan 8.310 nan 0.000 0.514 60 H N 1.347 120.467 119.070 0.083 0.000 2.595 60 H HA 0.527 5.083 4.556 -0.000 0.000 0.346 60 H C -0.247 175.134 175.328 0.089 0.000 1.181 60 H CA -0.770 55.327 56.048 0.082 0.000 1.242 60 H CB 0.460 30.285 29.762 0.104 0.000 1.652 60 H HN 0.014 nan 8.280 nan 0.000 0.548 61 Q N 1.556 121.475 119.800 0.199 0.000 2.269 61 Q HA 0.043 4.383 4.340 0.000 0.000 0.300 61 Q C -0.029 176.024 176.000 0.089 0.000 1.070 61 Q CA 0.181 56.061 55.803 0.128 0.000 0.957 61 Q CB 0.072 28.883 28.738 0.121 0.000 1.131 61 Q HN 0.773 nan 8.270 nan 0.000 0.377 62 T N -0.617 113.956 114.554 0.032 0.000 2.913 62 T HA 0.303 4.653 4.350 0.000 0.000 0.297 62 T C 1.193 175.918 174.700 0.042 0.000 1.029 62 T CA -0.077 61.991 62.100 -0.054 0.000 1.104 62 T CB 0.929 69.757 68.868 -0.066 0.000 0.964 62 T HN 0.662 nan 8.240 nan 0.000 0.532 63 T N -0.558 114.020 114.554 0.041 0.000 3.151 63 T HA 0.347 4.697 4.350 0.000 0.000 0.239 63 T C 0.533 175.296 174.700 0.104 0.000 0.979 63 T CA 0.185 62.335 62.100 0.083 0.000 1.194 63 T CB 0.065 68.988 68.868 0.092 0.000 0.982 63 T HN 0.697 nan 8.240 nan 0.000 0.428 64 V N 0.641 120.619 119.914 0.107 0.000 2.971 64 V HA 0.830 4.950 4.120 0.000 0.000 0.309 64 V C -1.938 174.243 176.094 0.146 0.000 1.130 64 V CA -0.627 61.750 62.300 0.129 0.000 0.964 64 V CB 1.728 33.621 31.823 0.118 0.000 1.029 64 V HN 0.923 nan 8.190 nan 0.000 0.427 65 A N 5.816 128.734 122.820 0.163 0.000 2.398 65 A HA 0.956 5.276 4.320 0.000 0.000 0.301 65 A C -1.250 176.420 177.584 0.144 0.000 1.041 65 A CA -0.750 51.392 52.037 0.175 0.000 0.711 65 A CB 1.851 20.987 19.000 0.226 0.000 1.240 65 A HN 0.624 nan 8.150 nan 0.000 0.420 66 K N 1.510 121.997 120.400 0.146 0.000 2.427 66 K HA 0.564 4.884 4.320 0.000 0.000 0.252 66 K C -0.945 175.765 176.600 0.183 0.000 0.931 66 K CA -0.413 55.982 56.287 0.179 0.000 0.793 66 K CB 2.101 34.763 32.500 0.269 0.000 1.211 66 K HN 0.646 nan 8.250 nan 0.000 0.426 67 T N 1.529 116.075 114.554 -0.014 0.000 2.845 67 T HA 0.184 4.534 4.350 0.000 0.000 0.288 67 T C 0.504 174.865 174.700 -0.565 0.000 0.980 67 T CA -0.334 61.621 62.100 -0.242 0.000 1.071 67 T CB 0.782 69.505 68.868 -0.242 0.000 0.941 67 T HN 0.639 nan 8.240 nan 0.000 0.487 68 S N 3.644 118.638 115.700 -1.177 0.000 2.576 68 S HA 0.107 4.577 4.470 0.000 0.000 0.272 68 S C -1.829 172.252 174.600 -0.865 0.000 1.352 68 S CA -0.960 56.172 58.200 -1.780 0.000 1.021 68 S CB 0.228 62.138 63.200 -2.150 0.000 0.887 68 S HN 0.361 nan 8.310 nan 0.000 0.542 69 P HA -0.077 nan 4.420 nan 0.000 0.220 69 P C 1.648 178.683 177.300 -0.443 0.000 1.148 69 P CA 1.461 64.312 63.100 -0.416 0.000 0.803 69 P CB -0.171 31.342 31.700 -0.311 0.000 0.782 70 S N -1.912 113.457 115.700 -0.552 0.000 2.481 70 S HA 0.099 4.569 4.470 0.000 0.000 0.231 70 S C 1.879 175.912 174.600 -0.945 0.000 0.996 70 S CA 0.872 58.681 58.200 -0.653 0.000 0.942 70 S CB -1.393 61.491 63.200 -0.526 0.000 0.768 70 S HN 0.279 nan 8.310 nan 0.000 0.520 71 G N 0.235 108.601 108.800 -0.723 0.000 2.179 71 G HA2 -0.315 3.645 3.960 0.000 0.000 0.260 71 G HA3 -0.315 3.645 3.960 0.000 0.000 0.260 71 G C 0.439 175.033 174.900 -0.510 0.000 0.977 71 G CA 0.544 45.294 45.100 -0.585 0.000 0.641 71 G HN 0.588 nan 8.290 nan 0.000 0.533 72 Y N -0.800 119.285 120.300 -0.358 0.000 2.519 72 Y HA 0.454 5.004 4.550 0.000 0.000 0.287 72 Y C 1.154 176.646 175.900 -0.680 0.000 1.128 72 Y CA -0.065 57.757 58.100 -0.463 0.000 1.282 72 Y CB -0.030 38.144 38.460 -0.477 0.000 1.027 72 Y HN 0.392 nan 8.280 nan 0.000 0.551 73 Y N -2.259 117.868 120.300 -0.289 0.000 2.553 73 Y HA 0.496 5.046 4.550 0.000 0.000 0.347 73 Y C -0.661 174.978 175.900 -0.436 0.000 1.019 73 Y CA -1.914 56.016 58.100 -0.284 0.000 1.032 73 Y CB 1.692 40.073 38.460 -0.132 0.000 1.284 73 Y HN -0.224 nan 8.280 nan 0.000 0.466 74 C N 2.283 121.299 119.300 -0.473 0.000 2.441 74 C HA 0.932 5.392 4.460 0.000 0.000 0.318 74 C C -0.626 174.056 174.990 -0.513 0.000 1.222 74 C CA -0.357 58.252 59.018 -0.682 0.000 1.474 74 C CB -0.529 26.247 27.740 -1.607 0.000 2.125 74 C HN 0.889 nan 8.230 nan 0.000 0.479 75 A N 4.659 127.484 122.820 0.008 0.000 2.287 75 A HA 0.811 5.131 4.320 0.000 0.000 0.317 75 A C -0.129 177.527 177.584 0.119 0.000 1.220 75 A CA -0.168 51.883 52.037 0.024 0.000 0.835 75 A CB 0.730 19.626 19.000 -0.173 0.000 1.180 75 A HN 1.477 nan 8.150 nan 0.000 0.500 76 S N 1.581 117.465 115.700 0.307 0.000 2.521 76 S HA 0.851 5.321 4.470 0.000 0.000 0.295 76 S C 0.068 174.887 174.600 0.366 0.000 1.098 76 S CA -0.183 58.247 58.200 0.383 0.000 0.999 76 S CB 1.659 65.241 63.200 0.636 0.000 1.034 76 S HN 1.359 nan 8.310 nan 0.000 0.483 77 G N 0.932 109.842 108.800 0.185 0.000 2.509 77 G HA2 0.726 4.686 3.960 0.000 0.000 0.328 77 G HA3 0.726 4.686 3.960 0.000 0.000 0.328 77 G C -1.314 173.595 174.900 0.016 0.000 1.194 77 G CA -0.787 44.402 45.100 0.148 0.000 0.967 77 G HN 0.871 nan 8.290 nan 0.000 0.488 78 D N -2.657 117.794 120.400 0.084 0.000 2.636 78 D HA 0.312 4.952 4.640 0.000 0.000 0.275 78 D C 1.098 177.474 176.300 0.126 0.000 1.130 78 D CA -0.139 53.903 54.000 0.070 0.000 1.031 78 D CB 1.109 42.003 40.800 0.156 0.000 1.451 78 D HN 0.663 nan 8.370 nan 0.000 0.505 79 V N -2.237 117.763 119.914 0.144 0.000 3.241 79 V HA -0.054 4.067 4.120 0.000 0.000 0.269 79 V C 1.604 177.769 176.094 0.118 0.000 1.151 79 V CA 1.731 64.116 62.300 0.141 0.000 1.158 79 V CB -1.319 30.595 31.823 0.150 0.000 0.764 79 V HN 0.710 nan 8.190 nan 0.000 0.508 80 H N 1.176 120.199 119.070 -0.078 0.000 2.525 80 H HA 0.398 4.954 4.556 -0.000 0.000 0.275 80 H C 1.766 177.045 175.328 -0.081 0.000 0.984 80 H CA 0.891 56.804 56.048 -0.225 0.000 1.264 80 H CB 0.414 29.725 29.762 -0.753 0.000 1.432 80 H HN 0.586 nan 8.280 nan 0.000 0.549 81 G N 0.085 108.890 108.800 0.008 0.000 2.154 81 G HA2 -0.227 3.733 3.960 0.000 0.000 0.186 81 G HA3 -0.227 3.733 3.960 0.000 0.000 0.186 81 G C -0.523 174.273 174.900 -0.172 0.000 1.000 81 G CA -0.113 44.922 45.100 -0.108 0.000 0.664 81 G HN 0.365 nan 8.290 nan 0.000 0.513 82 N N -0.041 118.662 118.700 0.005 0.000 2.498 82 N HA 0.543 5.283 4.740 0.000 0.000 0.287 82 N C -0.411 175.157 175.510 0.097 0.000 1.097 82 N CA -0.071 53.005 53.050 0.044 0.000 0.973 82 N CB 2.216 40.792 38.487 0.149 0.000 1.153 82 N HN 0.070 nan 8.380 nan 0.000 0.472 83 V N 2.876 122.823 119.914 0.055 0.000 2.409 83 V HA 0.335 4.455 4.120 0.000 0.000 0.290 83 V C 0.111 176.306 176.094 0.168 0.000 1.017 83 V CA -0.668 61.716 62.300 0.141 0.000 0.841 83 V CB 1.204 33.085 31.823 0.098 0.000 1.003 83 V HN 0.484 nan 8.190 nan 0.000 0.426 84 R N 4.847 125.521 120.500 0.290 0.000 2.312 84 R HA 0.692 5.032 4.340 0.000 0.000 0.311 84 R C -0.953 175.586 176.300 0.399 0.000 1.004 84 R CA -0.482 55.795 56.100 0.296 0.000 0.902 84 R CB 1.802 32.242 30.300 0.234 0.000 1.073 84 R HN 0.586 nan 8.270 nan 0.000 0.457 85 I N 4.272 125.044 120.570 0.337 0.000 2.382 85 I HA 0.419 4.589 4.170 0.000 0.000 0.286 85 I C -0.422 175.937 176.117 0.404 0.000 1.002 85 I CA -0.603 60.855 61.300 0.264 0.000 1.135 85 I CB 0.805 38.956 38.000 0.251 0.000 1.288 85 I HN 0.489 nan 8.210 nan 0.000 0.448 86 W N 3.775 125.221 121.300 0.243 0.000 2.962 86 W HA 0.480 5.140 4.660 0.000 0.000 0.341 86 W C -0.914 175.746 176.519 0.235 0.000 1.155 86 W CA -1.266 56.200 57.345 0.201 0.000 1.165 86 W CB 0.457 29.873 29.460 -0.072 0.000 1.435 86 W HN 0.419 nan 8.180 nan 0.000 0.546 87 D N 0.769 121.441 120.400 0.453 0.000 2.424 87 D HA 0.136 4.776 4.640 0.000 0.000 0.244 87 D C 1.296 177.788 176.300 0.320 0.000 1.134 87 D CA 0.759 54.850 54.000 0.152 0.000 0.881 87 D CB 1.582 42.458 40.800 0.126 0.000 1.191 87 D HN 0.419 nan 8.370 nan 0.000 0.445 88 T N -1.140 113.467 114.554 0.088 0.000 3.014 88 T HA -0.043 4.307 4.350 0.000 0.000 0.250 88 T C 1.782 176.593 174.700 0.186 0.000 1.060 88 T CA 0.630 62.845 62.100 0.192 0.000 1.040 88 T CB -0.416 68.422 68.868 -0.050 0.000 0.971 88 T HN 0.480 nan 8.240 nan 0.000 0.497 89 T N -0.209 114.390 114.554 0.075 0.000 2.951 89 T HA 0.108 4.458 4.350 0.000 0.000 0.268 89 T C 0.773 175.484 174.700 0.018 0.000 1.073 89 T CA 0.293 62.417 62.100 0.041 0.000 1.134 89 T CB -0.256 68.610 68.868 -0.005 0.000 0.884 89 T HN 0.512 nan 8.240 nan 0.000 0.479 90 Q N 0.544 120.342 119.800 -0.003 0.000 2.413 90 Q HA 0.399 4.739 4.340 0.000 0.000 0.276 90 Q C 1.031 176.846 176.000 -0.309 0.000 1.099 90 Q CA -0.208 55.541 55.803 -0.091 0.000 0.814 90 Q CB 2.028 30.727 28.738 -0.065 0.000 1.379 90 Q HN 0.329 nan 8.270 nan 0.000 0.436 91 T N -3.299 111.075 114.554 -0.300 0.000 2.977 91 T HA -0.164 4.186 4.350 0.000 0.000 0.271 91 T C 1.631 176.039 174.700 -0.487 0.000 1.105 91 T CA 1.787 63.613 62.100 -0.455 0.000 1.116 91 T CB -0.462 68.300 68.868 -0.175 0.000 0.878 91 T HN 0.790 nan 8.240 nan 0.000 0.509 92 T N -1.495 112.898 114.554 -0.268 0.000 3.023 92 T HA -0.074 4.276 4.350 0.000 0.000 0.266 92 T C 0.701 175.418 174.700 0.028 0.000 1.093 92 T CA 0.623 62.666 62.100 -0.095 0.000 1.129 92 T CB -0.725 68.126 68.868 -0.029 0.000 0.899 92 T HN 0.598 nan 8.240 nan 0.000 0.491 93 H N 1.253 120.408 119.070 0.142 0.000 2.557 93 H HA -0.104 4.452 4.556 0.000 0.000 0.319 93 H C -0.073 175.407 175.328 0.253 0.000 1.102 93 H CA 0.283 56.472 56.048 0.235 0.000 1.126 93 H CB -2.240 27.680 29.762 0.264 0.000 1.498 93 H HN 0.400 nan 8.280 nan 0.000 0.411 94 I N 1.066 121.799 120.570 0.272 0.000 2.826 94 I HA -0.172 3.998 4.170 0.000 0.000 0.295 94 I C 1.403 177.707 176.117 0.312 0.000 1.213 94 I CA 0.055 61.496 61.300 0.236 0.000 1.436 94 I CB -0.188 37.908 38.000 0.161 0.000 1.348 94 I HN 0.166 nan 8.210 nan 0.000 0.570 95 L N 7.740 129.129 121.223 0.277 0.000 2.462 95 L HA 0.003 4.343 4.340 0.000 0.000 0.272 95 L C 1.238 178.264 176.870 0.259 0.000 1.166 95 L CA 0.416 55.436 54.840 0.300 0.000 0.880 95 L CB 0.266 42.454 42.059 0.214 0.000 1.142 95 L HN 0.577 nan 8.230 nan 0.000 0.473 96 K N 2.664 123.251 120.400 0.310 0.000 2.099 96 K HA 0.196 4.516 4.320 0.000 0.000 0.203 96 K C -0.204 176.470 176.600 0.123 0.000 1.047 96 K CA 1.169 57.598 56.287 0.237 0.000 0.963 96 K CB 0.356 33.037 32.500 0.302 0.000 0.759 96 K HN 0.736 nan 8.250 nan 0.000 0.451 97 T N -1.026 113.609 114.554 0.136 0.000 2.942 97 T HA 0.283 4.633 4.350 0.000 0.000 0.327 97 T C -1.629 173.122 174.700 0.086 0.000 1.360 97 T CA -0.794 61.346 62.100 0.067 0.000 1.055 97 T CB 1.764 70.644 68.868 0.020 0.000 1.261 97 T HN 0.022 nan 8.240 nan 0.000 0.485 98 T N 2.086 116.658 114.554 0.031 0.000 2.879 98 T HA 0.753 5.103 4.350 0.000 0.000 0.290 98 T C -1.412 173.251 174.700 -0.060 0.000 0.993 98 T CA -0.625 61.486 62.100 0.019 0.000 0.975 98 T CB 0.565 69.448 68.868 0.025 0.000 0.981 98 T HN 0.623 nan 8.240 nan 0.000 0.439 99 I N 7.161 127.656 120.570 -0.125 0.000 2.466 99 I HA 0.572 4.742 4.170 0.000 0.000 0.289 99 I C -2.490 173.487 176.117 -0.233 0.000 1.026 99 I CA -3.030 58.123 61.300 -0.245 0.000 1.078 99 I CB 2.817 40.495 38.000 -0.537 0.000 1.249 99 I HN 0.406 nan 8.210 nan 0.000 0.429 100 P HA 0.060 nan 4.420 nan 0.000 0.274 100 P C 0.899 178.024 177.300 -0.292 0.000 1.470 100 P CA -0.224 62.762 63.100 -0.190 0.000 1.001 100 P CB 0.961 32.592 31.700 -0.115 0.000 1.332 101 V N 1.648 121.311 119.914 -0.419 0.000 2.515 101 V HA 0.010 4.130 4.120 0.000 0.000 0.250 101 V C 0.539 176.376 176.094 -0.428 0.000 1.058 101 V CA 1.197 63.200 62.300 -0.495 0.000 1.064 101 V CB -1.548 29.905 31.823 -0.617 0.000 0.675 101 V HN 0.385 nan 8.190 nan 0.000 0.461 102 F N -2.749 117.125 119.950 -0.126 0.000 2.842 102 F HA 0.688 5.215 4.527 -0.000 0.000 0.319 102 F C -0.684 175.020 175.800 -0.160 0.000 1.159 102 F CA -1.465 56.446 58.000 -0.149 0.000 0.902 102 F CB 0.526 39.449 39.000 -0.128 0.000 1.311 102 F HN -0.291 nan 8.300 nan 0.000 0.453 103 S N 1.136 116.927 115.700 0.153 0.000 2.473 103 S HA 0.719 5.189 4.470 0.000 0.000 0.312 103 S C 0.199 174.828 174.600 0.048 0.000 1.087 103 S CA 0.151 58.341 58.200 -0.018 0.000 1.077 103 S CB -0.000 63.147 63.200 -0.088 0.000 1.065 103 S HN 1.414 nan 8.310 nan 0.000 0.510 104 G N 3.945 112.808 108.800 0.104 0.000 2.352 104 G HA2 0.204 4.164 3.960 0.000 0.000 0.302 104 G HA3 0.204 4.164 3.960 0.000 0.000 0.302 104 G C -3.632 171.421 174.900 0.255 0.000 1.370 104 G CA -1.019 44.149 45.100 0.113 0.000 0.918 104 G HN 0.281 nan 8.290 nan 0.000 0.610 105 P HA 0.392 nan 4.420 nan 0.000 0.276 105 P C 0.084 177.603 177.300 0.365 0.000 1.230 105 P CA -0.050 63.187 63.100 0.229 0.000 0.776 105 P CB 1.507 33.290 31.700 0.139 0.000 0.888 106 V N 5.463 125.573 119.914 0.326 0.000 2.488 106 V HA 0.080 4.200 4.120 0.000 0.000 0.277 106 V C 1.648 177.875 176.094 0.222 0.000 1.046 106 V CA 0.398 62.901 62.300 0.339 0.000 0.986 106 V CB 0.556 32.474 31.823 0.159 0.000 0.989 106 V HN 0.571 nan 8.190 nan 0.000 0.475 107 K N 1.997 122.525 120.400 0.213 0.000 2.276 107 K HA 0.202 4.522 4.320 0.000 0.000 0.198 107 K C 0.013 176.687 176.600 0.123 0.000 1.052 107 K CA 0.280 56.650 56.287 0.138 0.000 0.984 107 K CB 0.410 32.974 32.500 0.105 0.000 0.836 107 K HN 0.684 nan 8.250 nan 0.000 0.490 108 D N -0.559 119.919 120.400 0.129 0.000 2.609 108 D HA 0.456 5.096 4.640 0.000 0.000 0.239 108 D C -1.579 174.770 176.300 0.082 0.000 1.229 108 D CA -0.526 53.535 54.000 0.101 0.000 0.808 108 D CB 1.810 42.662 40.800 0.087 0.000 1.448 108 D HN -0.136 nan 8.370 nan 0.000 0.433 109 I N 0.887 121.493 120.570 0.060 0.000 2.686 109 I HA 0.420 4.590 4.170 0.000 0.000 0.295 109 I C -0.852 175.271 176.117 0.011 0.000 1.114 109 I CA -0.714 60.589 61.300 0.005 0.000 1.038 109 I CB 2.230 40.226 38.000 -0.006 0.000 1.238 109 I HN 0.183 nan 8.210 nan 0.000 0.420 110 S N 4.405 120.082 115.700 -0.038 0.000 2.571 110 S HA 0.561 5.031 4.470 0.000 0.000 0.284 110 S C -1.781 172.895 174.600 0.127 0.000 1.128 110 S CA -0.444 57.808 58.200 0.088 0.000 0.970 110 S CB 0.829 64.085 63.200 0.092 0.000 1.039 110 S HN 0.433 nan 8.310 nan 0.000 0.485 111 W N 3.599 124.900 121.300 0.003 0.000 2.449 111 W HA 0.372 5.032 4.660 0.000 0.000 0.331 111 W C 0.535 176.824 176.519 -0.383 0.000 1.119 111 W CA -0.297 56.935 57.345 -0.188 0.000 1.240 111 W CB 0.712 30.032 29.460 -0.235 0.000 1.251 111 W HN 0.701 nan 8.180 nan 0.000 0.576 112 D N -0.145 119.847 120.400 -0.679 0.000 2.411 112 D HA 0.012 4.652 4.640 0.000 0.000 0.251 112 D C 1.289 177.282 176.300 -0.512 0.000 1.201 112 D CA -0.033 53.263 54.000 -1.173 0.000 0.996 112 D CB 0.782 40.490 40.800 -1.821 0.000 1.101 112 D HN 0.368 nan 8.370 nan 0.000 0.504 113 S N -0.413 115.011 115.700 -0.459 0.000 2.442 113 S HA -0.177 4.293 4.470 0.000 0.000 0.236 113 S C 1.037 175.511 174.600 -0.210 0.000 1.007 113 S CA 0.754 58.804 58.200 -0.249 0.000 0.965 113 S CB -0.558 62.559 63.200 -0.138 0.000 0.773 113 S HN 0.625 nan 8.310 nan 0.000 0.504 114 E N 1.044 121.099 120.200 -0.242 0.000 2.479 114 E HA 0.206 4.556 4.350 0.000 0.000 0.193 114 E C -0.119 176.391 176.600 -0.151 0.000 1.049 114 E CA 0.210 56.525 56.400 -0.141 0.000 0.870 114 E CB -0.047 29.604 29.700 -0.082 0.000 0.944 114 E HN 0.441 nan 8.360 nan 0.000 0.492 115 S N 0.352 115.927 115.700 -0.209 0.000 3.641 115 S HA -0.222 4.248 4.470 0.000 0.000 0.346 115 S C 0.809 175.336 174.600 -0.120 0.000 1.074 115 S CA 1.095 59.142 58.200 -0.256 0.000 1.026 115 S CB -1.066 61.868 63.200 -0.444 0.000 0.908 115 S HN 0.376 nan 8.310 nan 0.000 0.479 116 K N -0.567 119.836 120.400 0.004 0.000 2.436 116 K HA 0.195 4.515 4.320 0.000 0.000 0.198 116 K C 0.751 177.437 176.600 0.143 0.000 1.174 116 K CA 0.188 56.587 56.287 0.187 0.000 0.951 116 K CB 0.560 33.112 32.500 0.087 0.000 1.040 116 K HN 0.289 nan 8.250 nan 0.000 0.536 117 R N 0.555 120.978 120.500 -0.128 0.000 2.854 117 R HA 0.576 4.916 4.340 0.000 0.000 0.271 117 R C -0.766 175.262 176.300 -0.454 0.000 0.996 117 R CA -0.652 55.281 56.100 -0.278 0.000 0.961 117 R CB 2.028 32.162 30.300 -0.276 0.000 1.182 117 R HN -0.089 nan 8.270 nan 0.000 0.479 118 I N 0.923 121.088 120.570 -0.675 0.000 2.569 118 I HA 0.443 4.613 4.170 0.000 0.000 0.290 118 I C -0.849 174.844 176.117 -0.707 0.000 1.088 118 I CA -0.834 59.969 61.300 -0.828 0.000 1.047 118 I CB 2.279 39.470 38.000 -1.347 0.000 1.237 118 I HN 0.669 nan 8.210 nan 0.000 0.421 119 A N 4.989 127.604 122.820 -0.342 0.000 2.303 119 A HA 0.923 5.243 4.320 0.000 0.000 0.320 119 A C -0.634 176.836 177.584 -0.190 0.000 1.192 119 A CA -0.441 51.383 52.037 -0.354 0.000 0.821 119 A CB 1.277 19.928 19.000 -0.582 0.000 1.188 119 A HN 0.779 nan 8.150 nan 0.000 0.492 120 A N 1.909 124.712 122.820 -0.028 0.000 2.371 120 A HA 0.792 5.112 4.320 0.000 0.000 0.311 120 A C -0.329 177.391 177.584 0.228 0.000 1.068 120 A CA -0.216 51.871 52.037 0.084 0.000 0.744 120 A CB 1.255 20.323 19.000 0.114 0.000 1.239 120 A HN 2.152 nan 8.150 nan 0.000 0.435 121 V N -0.431 119.642 119.914 0.265 0.000 3.040 121 V HA 1.070 5.191 4.120 0.000 0.000 0.312 121 V C 0.146 176.466 176.094 0.377 0.000 1.115 121 V CA 0.181 62.678 62.300 0.330 0.000 0.998 121 V CB 1.272 33.174 31.823 0.131 0.000 1.042 121 V HN 2.129 nan 8.190 nan 0.000 0.433 122 G N 1.649 110.539 108.800 0.150 0.000 2.393 122 G HA2 0.479 4.439 3.960 0.000 0.000 0.264 122 G HA3 0.479 4.439 3.960 0.000 0.000 0.264 122 G C -1.596 173.181 174.900 -0.204 0.000 1.221 122 G CA -0.114 45.006 45.100 0.033 0.000 0.912 122 G HN 1.067 nan 8.290 nan 0.000 0.483 123 E N 0.085 120.169 120.200 -0.193 0.000 2.055 123 E HA 0.594 4.944 4.350 0.000 0.000 0.274 123 E C 0.124 176.534 176.600 -0.316 0.000 0.949 123 E CA 0.005 56.357 56.400 -0.080 0.000 0.775 123 E CB 0.629 30.321 29.700 -0.012 0.000 1.097 123 E HN 0.906 nan 8.360 nan 0.000 0.404 124 G N 3.422 111.937 108.800 -0.474 0.000 2.524 124 G HA2 0.224 4.184 3.960 0.000 0.000 0.310 124 G HA3 0.224 4.184 3.960 0.000 0.000 0.310 124 G C 0.210 174.867 174.900 -0.405 0.000 1.279 124 G CA -0.714 44.055 45.100 -0.552 0.000 0.974 124 G HN 0.558 nan 8.290 nan 0.000 0.484 125 R N 0.274 120.638 120.500 -0.226 0.000 2.075 125 R HA -0.076 4.264 4.340 0.000 0.000 0.232 125 R C 1.935 178.079 176.300 -0.261 0.000 1.126 125 R CA 1.998 57.976 56.100 -0.203 0.000 0.963 125 R CB 0.088 30.320 30.300 -0.114 0.000 0.858 125 R HN 0.597 nan 8.270 nan 0.000 0.435 126 E N 1.202 121.266 120.200 -0.226 0.000 2.400 126 E HA -0.033 4.317 4.350 0.000 0.000 0.195 126 E C 0.174 176.604 176.600 -0.282 0.000 1.012 126 E CA 0.259 56.532 56.400 -0.210 0.000 0.875 126 E CB 0.163 29.786 29.700 -0.129 0.000 0.859 126 E HN 0.504 nan 8.360 nan 0.000 0.498 127 R N -1.902 118.358 120.500 -0.401 0.000 2.765 127 R HA 0.361 4.701 4.340 0.000 0.000 0.277 127 R C -0.872 175.054 176.300 -0.623 0.000 1.028 127 R CA -0.730 55.106 56.100 -0.440 0.000 0.860 127 R CB -0.301 29.916 30.300 -0.139 0.000 1.270 127 R HN -0.154 nan 8.270 nan 0.000 0.484 128 F N -0.378 119.464 119.950 -0.179 0.000 2.704 128 F HA 0.476 5.003 4.527 0.000 0.000 0.304 128 F C 0.959 176.662 175.800 -0.161 0.000 1.094 128 F CA 0.406 58.214 58.000 -0.322 0.000 1.275 128 F CB 1.539 40.422 39.000 -0.195 0.000 1.073 128 F HN 0.798 nan 8.300 nan 0.000 0.586 129 G N -1.310 107.605 108.800 0.192 0.000 2.704 129 G HA2 0.470 4.430 3.960 0.000 0.000 0.293 129 G HA3 0.470 4.430 3.960 0.000 0.000 0.293 129 G C -2.196 172.885 174.900 0.302 0.000 1.421 129 G CA -0.465 44.798 45.100 0.272 0.000 0.870 129 G HN 0.167 nan 8.290 nan 0.000 0.492 130 H N -0.589 118.569 119.070 0.146 0.000 3.029 130 H HA 0.577 5.133 4.556 0.000 0.000 0.358 130 H C -1.857 173.543 175.328 0.121 0.000 1.129 130 H CA -0.675 55.449 56.048 0.126 0.000 1.230 130 H CB 2.836 32.686 29.762 0.146 0.000 1.827 130 H HN 0.580 nan 8.280 nan 0.000 0.530 131 V N 6.864 126.653 119.914 -0.208 0.000 2.604 131 V HA 0.685 4.805 4.120 0.000 0.000 0.305 131 V C -1.498 174.427 176.094 -0.281 0.000 1.043 131 V CA -0.267 61.862 62.300 -0.285 0.000 0.888 131 V CB 1.203 32.867 31.823 -0.264 0.000 0.995 131 V HN 0.641 nan 8.190 nan 0.000 0.429 132 F N 4.033 123.790 119.950 -0.321 0.000 2.877 132 F HA 0.675 5.203 4.527 0.000 0.000 0.319 132 F C -1.755 173.971 175.800 -0.124 0.000 1.174 132 F CA -1.468 56.380 58.000 -0.254 0.000 0.903 132 F CB 1.202 39.980 39.000 -0.370 0.000 1.357 132 F HN 0.381 nan 8.300 nan 0.000 0.472 133 L N 2.872 124.164 121.223 0.114 0.000 2.305 133 L HA 0.276 4.616 4.340 0.000 0.000 0.281 133 L C 1.134 178.055 176.870 0.085 0.000 1.085 133 L CA -0.730 54.128 54.840 0.029 0.000 0.813 133 L CB 1.098 43.160 42.059 0.005 0.000 1.157 133 L HN 0.906 nan 8.230 nan 0.000 0.436 134 F N 1.464 121.342 119.950 -0.121 0.000 2.202 134 F HA -0.217 4.310 4.527 0.000 0.000 0.301 134 F C 1.797 177.575 175.800 -0.036 0.000 1.082 134 F CA 1.410 59.340 58.000 -0.116 0.000 1.313 134 F CB -0.344 38.540 39.000 -0.193 0.000 1.024 134 F HN 0.655 nan 8.300 nan 0.000 0.495 135 D N -0.204 119.440 120.400 -1.259 0.000 2.346 135 D HA -0.043 4.597 4.640 0.000 0.000 0.206 135 D C 1.599 177.647 176.300 -0.420 0.000 1.001 135 D CA 1.391 54.738 54.000 -1.088 0.000 0.871 135 D CB -0.732 39.188 40.800 -1.467 0.000 0.943 135 D HN 0.512 nan 8.370 nan 0.000 0.518 136 T N -5.386 109.015 114.554 -0.255 0.000 2.969 136 T HA 0.411 4.761 4.350 0.000 0.000 0.258 136 T C 1.686 176.352 174.700 -0.056 0.000 0.962 136 T CA 0.500 62.526 62.100 -0.125 0.000 0.903 136 T CB 0.532 69.342 68.868 -0.098 0.000 1.177 136 T HN 0.293 nan 8.240 nan 0.000 0.511 137 G N 1.678 110.482 108.800 0.007 0.000 2.159 137 G HA2 -0.247 3.713 3.960 0.000 0.000 0.256 137 G HA3 -0.247 3.713 3.960 0.000 0.000 0.256 137 G C 0.154 175.081 174.900 0.046 0.000 0.977 137 G CA 0.131 45.223 45.100 -0.013 0.000 0.652 137 G HN 0.757 nan 8.290 nan 0.000 0.531 138 T N 1.587 116.181 114.554 0.067 0.000 2.829 138 T HA 0.398 4.748 4.350 0.000 0.000 0.293 138 T C 0.885 175.656 174.700 0.118 0.000 0.970 138 T CA 0.881 63.023 62.100 0.070 0.000 1.168 138 T CB 1.320 70.212 68.868 0.040 0.000 0.911 138 T HN 0.768 nan 8.240 nan 0.000 0.535 139 S N 2.688 118.465 115.700 0.129 0.000 2.546 139 S HA -0.003 4.467 4.470 0.000 0.000 0.290 139 S C 0.976 175.641 174.600 0.109 0.000 1.290 139 S CA -0.282 58.005 58.200 0.144 0.000 1.069 139 S CB -0.085 63.243 63.200 0.214 0.000 0.846 139 S HN 0.831 nan 8.310 nan 0.000 0.495 140 N N 2.617 121.378 118.700 0.101 0.000 2.291 140 N HA 0.354 5.094 4.740 0.000 0.000 0.244 140 N C 0.207 175.845 175.510 0.214 0.000 1.216 140 N CA 0.179 53.318 53.050 0.148 0.000 0.879 140 N CB 0.178 38.773 38.487 0.180 0.000 1.167 140 N HN 0.838 nan 8.380 nan 0.000 0.515 141 G N 0.544 109.446 108.800 0.169 0.000 2.350 141 G HA2 -0.010 3.950 3.960 0.000 0.000 0.276 141 G HA3 -0.010 3.950 3.960 0.000 0.000 0.276 141 G C -2.062 172.934 174.900 0.159 0.000 1.313 141 G CA -0.849 44.364 45.100 0.189 0.000 0.903 141 G HN 0.235 nan 8.290 nan 0.000 0.490 142 N N -0.679 118.112 118.700 0.152 0.000 2.287 142 N HA 0.541 5.281 4.740 0.000 0.000 0.289 142 N C -0.297 175.241 175.510 0.047 0.000 1.066 142 N CA -0.773 52.352 53.050 0.126 0.000 0.841 142 N CB 1.613 40.186 38.487 0.143 0.000 1.599 142 N HN 0.373 nan 8.380 nan 0.000 0.476 143 L N 2.199 123.397 121.223 -0.042 0.000 3.110 143 L HA 0.240 4.580 4.340 0.000 0.000 0.266 143 L C 0.135 177.081 176.870 0.127 0.000 1.257 143 L CA -0.099 54.552 54.840 -0.317 0.000 1.038 143 L CB 0.448 42.200 42.059 -0.510 0.000 1.395 143 L HN 0.531 nan 8.230 nan 0.000 0.566 144 T N 0.176 114.866 114.554 0.226 0.000 2.926 144 T HA 0.374 4.724 4.350 0.000 0.000 0.307 144 T C 1.118 175.989 174.700 0.286 0.000 1.059 144 T CA 0.972 63.198 62.100 0.209 0.000 1.122 144 T CB 1.551 70.486 68.868 0.112 0.000 0.972 144 T HN 0.586 nan 8.240 nan 0.000 0.545 145 G N 1.809 110.701 108.800 0.152 0.000 3.465 145 G HA2 -0.057 3.903 3.960 0.000 0.000 0.219 145 G HA3 -0.057 3.903 3.960 0.000 0.000 0.219 145 G C -0.144 174.762 174.900 0.011 0.000 0.984 145 G CA -0.523 44.555 45.100 -0.038 0.000 0.864 145 G HN 0.605 nan 8.290 nan 0.000 0.485 146 Q N -0.049 119.834 119.800 0.139 0.000 2.266 146 Q HA 0.703 5.043 4.340 0.000 0.000 0.261 146 Q C 0.906 176.934 176.000 0.047 0.000 0.985 146 Q CA -0.104 55.731 55.803 0.053 0.000 0.873 146 Q CB 2.047 30.801 28.738 0.026 0.000 1.306 146 Q HN 0.302 nan 8.270 nan 0.000 0.447 147 A N 2.431 125.221 122.820 -0.050 0.000 2.178 147 A HA 0.122 4.442 4.320 0.000 0.000 0.211 147 A C 0.460 177.937 177.584 -0.178 0.000 1.157 147 A CA 0.690 52.722 52.037 -0.008 0.000 0.780 147 A CB 0.311 19.302 19.000 -0.015 0.000 0.828 147 A HN 0.620 nan 8.150 nan 0.000 0.476 148 R N -2.555 117.562 120.500 -0.639 0.000 2.846 148 R HA 0.609 4.949 4.340 0.000 0.000 0.263 148 R C -0.306 175.055 176.300 -1.564 0.000 1.080 148 R CA -0.526 55.001 56.100 -0.954 0.000 0.961 148 R CB 1.114 31.136 30.300 -0.462 0.000 1.231 148 R HN 0.197 nan 8.270 nan 0.000 0.465 149 A N 1.475 123.612 122.820 -1.138 0.000 2.608 149 A HA -0.034 4.286 4.320 0.000 0.000 0.239 149 A C -0.085 177.186 177.584 -0.521 0.000 1.018 149 A CA 0.803 52.407 52.037 -0.722 0.000 0.766 149 A CB -0.234 18.565 19.000 -0.334 0.000 0.928 149 A HN 0.512 nan 8.150 nan 0.000 0.512 150 M N 3.207 122.628 119.600 -0.298 0.000 2.113 150 M HA 0.190 4.670 4.480 0.000 0.000 0.352 150 M C 0.514 176.778 176.300 -0.060 0.000 1.170 150 M CA -0.353 54.867 55.300 -0.133 0.000 1.053 150 M CB 1.025 33.618 32.600 -0.011 0.000 1.601 150 M HN 0.775 nan 8.290 nan 0.000 0.459 151 N N 0.448 119.120 118.700 -0.046 0.000 2.388 151 N HA 0.072 4.812 4.740 0.000 0.000 0.176 151 N C -0.129 175.420 175.510 0.064 0.000 1.062 151 N CA 0.221 53.283 53.050 0.021 0.000 0.895 151 N CB 0.851 39.368 38.487 0.050 0.000 1.018 151 N HN 0.515 nan 8.380 nan 0.000 0.456 152 S N -0.088 115.642 115.700 0.049 0.000 2.533 152 S HA 0.586 5.056 4.470 0.000 0.000 0.271 152 S C -1.691 172.929 174.600 0.034 0.000 1.143 152 S CA -0.564 57.673 58.200 0.062 0.000 0.891 152 S CB 1.630 64.878 63.200 0.080 0.000 1.105 152 S HN -0.126 nan 8.310 nan 0.000 0.468 153 V N 2.763 122.691 119.914 0.023 0.000 3.087 153 V HA 0.844 4.964 4.120 0.000 0.000 0.306 153 V C -2.104 173.975 176.094 -0.024 0.000 1.187 153 V CA -0.405 61.875 62.300 -0.033 0.000 0.999 153 V CB 2.402 34.174 31.823 -0.085 0.000 1.049 153 V HN 1.003 nan 8.190 nan 0.000 0.431 154 D N 2.786 123.148 120.400 -0.064 0.000 2.836 154 D HA 0.402 5.042 4.640 0.000 0.000 0.215 154 D C -1.508 174.788 176.300 -0.005 0.000 1.255 154 D CA -0.185 53.837 54.000 0.036 0.000 0.822 154 D CB 1.563 42.461 40.800 0.163 0.000 1.656 154 D HN 0.315 nan 8.370 nan 0.000 0.511 155 F N 1.655 121.572 119.950 -0.056 0.000 2.389 155 F HA 0.337 4.864 4.527 -0.000 0.000 0.337 155 F C 1.146 176.748 175.800 -0.330 0.000 1.112 155 F CA -0.306 57.578 58.000 -0.194 0.000 1.192 155 F CB 1.061 39.904 39.000 -0.262 0.000 1.185 155 F HN 0.116 nan 8.300 nan 0.000 0.552 156 K N 5.549 125.735 120.400 -0.357 0.000 2.339 156 K HA 0.184 4.504 4.320 0.000 0.000 0.286 156 K C -1.814 174.634 176.600 -0.254 0.000 1.050 156 K CA -1.446 54.266 56.287 -0.959 0.000 0.956 156 K CB 0.898 32.966 32.500 -0.721 0.000 0.990 156 K HN 0.223 nan 8.250 nan 0.000 0.475 157 P HA -0.071 nan 4.420 nan 0.000 0.237 157 P C -0.412 176.939 177.300 0.085 0.000 1.178 157 P CA 0.462 63.528 63.100 -0.057 0.000 0.766 157 P CB 0.281 31.943 31.700 -0.063 0.000 0.876 158 S N -1.155 114.605 115.700 0.101 0.000 2.677 158 S HA 0.577 5.048 4.470 0.000 0.000 0.304 158 S C -0.020 174.638 174.600 0.097 0.000 1.108 158 S CA -0.999 57.272 58.200 0.119 0.000 0.944 158 S CB 2.087 65.297 63.200 0.017 0.000 1.127 158 S HN -0.149 nan 8.310 nan 0.000 0.511 159 R N 1.077 121.486 120.500 -0.151 0.000 2.500 159 R HA 0.509 4.849 4.340 0.000 0.000 0.277 159 R C -2.348 173.854 176.300 -0.163 0.000 1.026 159 R CA -1.898 53.967 56.100 -0.393 0.000 1.058 159 R CB 0.354 30.319 30.300 -0.559 0.000 1.078 159 R HN 0.587 nan 8.270 nan 0.000 0.509 160 P HA 0.054 nan 4.420 nan 0.000 0.275 160 P C -0.635 176.654 177.300 -0.018 0.000 1.228 160 P CA 0.038 63.035 63.100 -0.172 0.000 0.786 160 P CB 0.442 32.104 31.700 -0.064 0.000 0.927 161 F N 2.353 122.359 119.950 0.094 0.000 2.471 161 F HA 0.240 4.767 4.527 0.000 0.000 0.353 161 F C 1.657 177.653 175.800 0.326 0.000 1.113 161 F CA -0.279 57.848 58.000 0.210 0.000 1.262 161 F CB 0.597 39.803 39.000 0.344 0.000 1.146 161 F HN 0.078 nan 8.300 nan 0.000 0.578 162 R N 3.087 123.897 120.500 0.516 0.000 2.799 162 R HA 0.645 4.985 4.340 0.000 0.000 0.270 162 R C -1.372 175.019 176.300 0.151 0.000 1.010 162 R CA -1.034 55.301 56.100 0.390 0.000 0.916 162 R CB 2.434 32.907 30.300 0.289 0.000 1.228 162 R HN 0.620 nan 8.270 nan 0.000 0.469 163 I N 2.708 123.315 120.570 0.062 0.000 2.582 163 I HA 0.483 4.653 4.170 0.000 0.000 0.292 163 I C -0.019 176.132 176.117 0.058 0.000 1.066 163 I CA -0.937 60.234 61.300 -0.215 0.000 1.053 163 I CB 2.257 39.880 38.000 -0.629 0.000 1.241 163 I HN 0.493 nan 8.210 nan 0.000 0.421 164 I N 2.632 123.178 120.570 -0.040 0.000 2.693 164 I HA 0.841 5.011 4.170 0.000 0.000 0.303 164 I C -0.351 175.734 176.117 -0.052 0.000 1.025 164 I CA -0.404 60.812 61.300 -0.141 0.000 1.086 164 I CB 2.196 39.828 38.000 -0.612 0.000 1.268 164 I HN 0.578 nan 8.210 nan 0.000 0.440 165 S N 2.288 117.995 115.700 0.012 0.000 2.556 165 S HA 0.881 5.351 4.470 0.000 0.000 0.271 165 S C -0.559 174.063 174.600 0.037 0.000 1.135 165 S CA -0.626 57.605 58.200 0.052 0.000 0.858 165 S CB 1.541 64.836 63.200 0.159 0.000 1.114 165 S HN 1.185 nan 8.310 nan 0.000 0.468 166 G N -0.016 108.799 108.800 0.025 0.000 2.495 166 G HA2 0.666 4.626 3.960 0.000 0.000 0.318 166 G HA3 0.666 4.626 3.960 0.000 0.000 0.318 166 G C -0.892 173.986 174.900 -0.036 0.000 1.257 166 G CA -0.614 44.493 45.100 0.012 0.000 0.962 166 G HN 1.004 nan 8.290 nan 0.000 0.483 167 S N -0.004 115.652 115.700 -0.073 0.000 2.632 167 S HA 0.401 4.871 4.470 0.000 0.000 0.289 167 S C 0.038 174.480 174.600 -0.263 0.000 1.115 167 S CA -0.591 57.501 58.200 -0.180 0.000 0.889 167 S CB 1.929 65.019 63.200 -0.183 0.000 1.116 167 S HN 0.338 nan 8.310 nan 0.000 0.486 168 D N 1.251 121.371 120.400 -0.466 0.000 2.378 168 D HA 0.001 4.641 4.640 0.000 0.000 0.222 168 D C 0.879 176.986 176.300 -0.323 0.000 0.980 168 D CA 0.860 54.389 54.000 -0.785 0.000 0.907 168 D CB -0.087 40.069 40.800 -1.074 0.000 0.899 168 D HN 0.708 nan 8.370 nan 0.000 0.527 169 D N -0.892 119.386 120.400 -0.204 0.000 2.328 169 D HA -0.056 4.584 4.640 0.000 0.000 0.226 169 D C 0.212 176.522 176.300 0.015 0.000 1.066 169 D CA -0.018 53.939 54.000 -0.073 0.000 0.861 169 D CB -0.133 40.609 40.800 -0.096 0.000 0.912 169 D HN -0.157 nan 8.370 nan 0.000 0.521 170 N N -0.828 117.897 118.700 0.042 0.000 2.965 170 N HA -0.159 4.581 4.740 0.000 0.000 0.232 170 N C -0.123 175.461 175.510 0.123 0.000 0.913 170 N CA 1.533 54.645 53.050 0.102 0.000 0.981 170 N CB -2.122 36.438 38.487 0.122 0.000 1.077 170 N HN 0.657 nan 8.380 nan 0.000 0.589 171 T N -2.653 111.949 114.554 0.080 0.000 2.944 171 T HA 0.725 5.075 4.350 0.000 0.000 0.284 171 T C 0.170 174.946 174.700 0.127 0.000 1.010 171 T CA -0.658 61.510 62.100 0.113 0.000 1.025 171 T CB 2.574 71.479 68.868 0.062 0.000 1.079 171 T HN -0.081 nan 8.240 nan 0.000 0.516 172 V N 1.348 121.371 119.914 0.180 0.000 2.448 172 V HA 0.756 4.876 4.120 0.000 0.000 0.295 172 V C 0.260 176.422 176.094 0.114 0.000 1.025 172 V CA -0.821 61.578 62.300 0.166 0.000 0.859 172 V CB 1.008 32.968 31.823 0.229 0.000 0.988 172 V HN 1.335 nan 8.190 nan 0.000 0.431 173 A N 5.336 128.163 122.820 0.013 0.000 2.356 173 A HA 0.946 5.266 4.320 0.000 0.000 0.323 173 A C -0.971 176.437 177.584 -0.294 0.000 1.119 173 A CA -0.649 51.275 52.037 -0.188 0.000 0.790 173 A CB 1.471 20.386 19.000 -0.141 0.000 1.273 173 A HN 0.862 nan 8.150 nan 0.000 0.452 174 I N 0.539 120.767 120.570 -0.570 0.000 2.647 174 I HA 0.734 4.904 4.170 0.000 0.000 0.295 174 I C -1.871 173.835 176.117 -0.686 0.000 1.078 174 I CA -0.880 60.197 61.300 -0.372 0.000 1.048 174 I CB 1.513 39.502 38.000 -0.019 0.000 1.239 174 I HN 0.577 nan 8.210 nan 0.000 0.421 175 F N 4.903 124.825 119.950 -0.048 0.000 2.532 175 F HA 0.490 5.017 4.527 0.000 0.000 0.321 175 F C -0.216 175.704 175.800 0.201 0.000 1.089 175 F CA -0.604 57.425 58.000 0.049 0.000 0.926 175 F CB 1.807 40.872 39.000 0.109 0.000 1.168 175 F HN 0.392 nan 8.300 nan 0.000 0.459 176 E N 0.990 121.403 120.200 0.354 0.000 2.221 176 E HA 0.899 5.249 4.350 0.000 0.000 0.268 176 E C -0.437 176.230 176.600 0.112 0.000 0.933 176 E CA -1.077 55.487 56.400 0.273 0.000 0.809 176 E CB 2.531 32.303 29.700 0.121 0.000 1.190 176 E HN 0.817 nan 8.360 nan 0.000 0.406 177 G N 1.129 109.810 108.800 -0.200 0.000 2.341 177 G HA2 0.317 4.277 3.960 0.000 0.000 0.299 177 G HA3 0.317 4.277 3.960 0.000 0.000 0.299 177 G C -3.074 171.440 174.900 -0.643 0.000 1.274 177 G CA -0.813 43.786 45.100 -0.836 0.000 0.853 177 G HN 0.521 nan 8.290 nan 0.000 0.493 178 P HA 0.424 nan 4.420 nan 0.000 0.282 178 P C -2.428 174.700 177.300 -0.287 0.000 1.259 178 P CA -1.073 61.609 63.100 -0.696 0.000 0.826 178 P CB 1.119 32.656 31.700 -0.271 0.000 1.064 179 P HA 0.268 nan 4.420 nan 0.000 0.275 179 P C -0.692 176.454 177.300 -0.257 0.000 1.228 179 P CA -0.103 62.900 63.100 -0.161 0.000 0.786 179 P CB 0.342 32.033 31.700 -0.016 0.000 0.927 180 F N 1.795 121.801 119.950 0.093 0.000 2.412 180 F HA 0.314 4.841 4.527 -0.000 0.000 0.348 180 F C 1.389 177.274 175.800 0.142 0.000 1.102 180 F CA 0.414 58.479 58.000 0.108 0.000 1.196 180 F CB 0.918 39.941 39.000 0.038 0.000 1.144 180 F HN 0.297 nan 8.300 nan 0.000 0.541 181 K N 2.577 123.202 120.400 0.374 0.000 2.536 181 K HA 0.450 4.770 4.320 0.000 0.000 0.269 181 K C -1.323 175.581 176.600 0.507 0.000 0.965 181 K CA -0.966 55.554 56.287 0.389 0.000 0.860 181 K CB 1.470 34.108 32.500 0.231 0.000 1.423 181 K HN 0.393 nan 8.250 nan 0.000 0.438 182 F N 2.397 122.568 119.950 0.368 0.000 2.607 182 F HA 0.026 4.554 4.527 0.000 0.000 0.374 182 F C 1.067 176.845 175.800 -0.037 0.000 1.104 182 F CA 0.936 58.974 58.000 0.063 0.000 1.296 182 F CB 0.996 40.010 39.000 0.023 0.000 1.085 182 F HN 0.844 nan 8.300 nan 0.000 0.584 183 K N 1.865 121.681 120.400 -0.974 0.000 2.363 183 K HA 0.312 4.632 4.320 0.000 0.000 0.215 183 K C -0.434 175.603 176.600 -0.938 0.000 1.179 183 K CA 0.339 56.257 56.287 -0.615 0.000 0.856 183 K CB 0.540 32.851 32.500 -0.314 0.000 1.371 183 K HN 0.653 nan 8.250 nan 0.000 0.455 184 S N -0.737 114.190 115.700 -1.288 0.000 2.638 184 S HA 0.316 4.786 4.470 0.000 0.000 0.274 184 S C -1.255 172.659 174.600 -1.143 0.000 1.157 184 S CA -0.785 56.798 58.200 -1.028 0.000 0.826 184 S CB 1.902 64.713 63.200 -0.649 0.000 1.139 184 S HN 0.243 nan 8.310 nan 0.000 0.474 185 T N 0.690 114.744 114.554 -0.833 0.000 2.907 185 T HA 0.813 5.163 4.350 0.000 0.000 0.292 185 T C -1.995 172.112 174.700 -0.988 0.000 1.043 185 T CA -0.468 61.266 62.100 -0.610 0.000 1.003 185 T CB 0.392 69.227 68.868 -0.055 0.000 1.084 185 T HN 0.324 nan 8.240 nan 0.000 0.483 186 F N 1.138 121.119 119.950 0.051 0.000 2.561 186 F HA 0.598 5.125 4.527 0.000 0.000 0.313 186 F C 0.866 176.719 175.800 0.088 0.000 1.126 186 F CA -1.053 56.994 58.000 0.079 0.000 0.918 186 F CB 2.313 41.381 39.000 0.113 0.000 1.199 186 F HN 0.692 nan 8.300 nan 0.000 0.444 187 G N 1.501 110.435 108.800 0.223 0.000 4.098 187 G HA2 0.137 4.097 3.960 0.000 0.000 0.300 187 G HA3 0.137 4.097 3.960 0.000 0.000 0.300 187 G C 0.703 175.660 174.900 0.095 0.000 1.187 187 G CA -0.203 44.982 45.100 0.141 0.000 0.964 187 G HN 0.497 nan 8.290 nan 0.000 0.559 188 E N 0.539 120.781 120.200 0.071 0.000 2.150 188 E HA -0.060 4.290 4.350 0.000 0.000 0.193 188 E C 0.379 176.876 176.600 -0.171 0.000 0.985 188 E CA 0.689 57.033 56.400 -0.092 0.000 0.814 188 E CB 0.017 29.593 29.700 -0.206 0.000 0.752 188 E HN 0.452 nan 8.360 nan 0.000 0.466 189 H N -0.079 119.050 119.070 0.098 0.000 2.551 189 H HA 0.125 4.681 4.556 0.000 0.000 0.358 189 H C 1.253 176.607 175.328 0.044 0.000 1.151 189 H CA 0.856 56.941 56.048 0.062 0.000 1.374 189 H CB 1.253 31.056 29.762 0.068 0.000 1.473 189 H HN 0.026 nan 8.280 nan 0.000 0.574 190 T N -1.069 113.584 114.554 0.166 0.000 3.044 190 T HA 0.295 4.645 4.350 0.000 0.000 0.260 190 T C 0.513 175.247 174.700 0.058 0.000 1.019 190 T CA -0.163 61.988 62.100 0.085 0.000 0.921 190 T CB 0.818 69.714 68.868 0.047 0.000 1.053 190 T HN 0.349 nan 8.240 nan 0.000 0.533 191 K N 0.098 120.534 120.400 0.061 0.000 2.430 191 K HA 0.540 4.860 4.320 0.000 0.000 0.268 191 K C -1.146 175.486 176.600 0.054 0.000 1.043 191 K CA -1.185 55.095 56.287 -0.011 0.000 0.899 191 K CB 1.051 33.483 32.500 -0.114 0.000 1.472 191 K HN -0.089 nan 8.250 nan 0.000 0.451 192 F N 1.451 121.285 119.950 -0.193 0.000 2.623 192 F HA -0.060 4.467 4.527 0.000 0.000 0.381 192 F C 0.610 176.107 175.800 -0.505 0.000 1.081 192 F CA -0.367 57.440 58.000 -0.322 0.000 1.293 192 F CB -0.262 38.498 39.000 -0.401 0.000 1.006 192 F HN -0.003 nan 8.300 nan 0.000 0.578 193 V N 5.429 125.219 119.914 -0.208 0.000 2.364 193 V HA 0.117 4.237 4.120 0.000 0.000 0.272 193 V C 0.648 176.611 176.094 -0.218 0.000 1.036 193 V CA -0.283 61.850 62.300 -0.278 0.000 0.880 193 V CB 0.904 32.650 31.823 -0.129 0.000 0.991 193 V HN 0.754 nan 8.190 nan 0.000 0.460 194 H N 1.758 120.817 119.070 -0.018 0.000 2.582 194 H HA 0.285 4.841 4.556 0.000 0.000 0.269 194 H C 0.874 176.233 175.328 0.052 0.000 0.962 194 H CA 0.575 56.653 56.048 0.049 0.000 1.230 194 H CB 0.890 30.710 29.762 0.098 0.000 1.445 194 H HN 0.586 nan 8.280 nan 0.000 0.528 195 S N 0.794 116.574 115.700 0.133 0.000 2.603 195 S HA 0.422 4.892 4.470 0.000 0.000 0.274 195 S C -1.526 173.144 174.600 0.117 0.000 1.168 195 S CA -0.767 57.508 58.200 0.126 0.000 0.963 195 S CB 0.868 64.148 63.200 0.134 0.000 1.078 195 S HN 0.139 nan 8.310 nan 0.000 0.477 196 V N 3.126 123.110 119.914 0.118 0.000 2.638 196 V HA 0.889 5.009 4.120 0.000 0.000 0.306 196 V C -0.979 175.207 176.094 0.153 0.000 1.052 196 V CA -0.779 61.597 62.300 0.127 0.000 0.885 196 V CB 1.827 33.664 31.823 0.024 0.000 0.999 196 V HN 0.815 nan 8.190 nan 0.000 0.424 197 R N 2.900 123.555 120.500 0.258 0.000 2.584 197 R HA 0.484 4.824 4.340 0.000 0.000 0.276 197 R C -1.674 174.871 176.300 0.409 0.000 1.046 197 R CA -0.529 55.776 56.100 0.342 0.000 0.906 197 R CB 2.238 32.807 30.300 0.449 0.000 1.215 197 R HN 0.898 nan 8.270 nan 0.000 0.449 198 Y N 1.643 122.063 120.300 0.199 0.000 2.301 198 Y HA 0.084 4.634 4.550 0.000 0.000 0.328 198 Y C 1.339 176.945 175.900 -0.490 0.000 1.242 198 Y CA 0.118 58.225 58.100 0.013 0.000 1.323 198 Y CB 0.902 39.363 38.460 0.001 0.000 1.266 198 Y HN 0.605 nan 8.280 nan 0.000 0.527 199 N N 2.111 120.308 118.700 -0.840 0.000 2.347 199 N HA 0.166 4.906 4.740 0.000 0.000 0.253 199 N C -2.349 172.890 175.510 -0.452 0.000 1.274 199 N CA -1.891 50.334 53.050 -1.375 0.000 0.941 199 N CB -0.302 37.156 38.487 -1.715 0.000 1.200 199 N HN 0.193 nan 8.380 nan 0.000 0.514 200 P HA -0.131 nan 4.420 nan 0.000 0.215 200 P C 0.227 177.465 177.300 -0.104 0.000 1.153 200 P CA 1.657 64.675 63.100 -0.137 0.000 0.853 200 P CB -0.036 31.606 31.700 -0.096 0.000 0.788 201 D N -2.308 118.026 120.400 -0.111 0.000 2.340 201 D HA 0.101 4.741 4.640 0.000 0.000 0.220 201 D C 1.370 177.646 176.300 -0.040 0.000 1.039 201 D CA 0.552 54.514 54.000 -0.064 0.000 0.866 201 D CB -1.032 39.738 40.800 -0.050 0.000 0.913 201 D HN 0.205 nan 8.370 nan 0.000 0.523 202 G N 0.334 109.113 108.800 -0.034 0.000 2.189 202 G HA2 -0.386 3.574 3.960 0.000 0.000 0.267 202 G HA3 -0.386 3.574 3.960 0.000 0.000 0.267 202 G C 1.228 176.227 174.900 0.164 0.000 0.975 202 G CA 0.976 46.108 45.100 0.053 0.000 0.644 202 G HN 0.698 nan 8.290 nan 0.000 0.537 203 S N -0.992 114.747 115.700 0.066 0.000 2.481 203 S HA 0.501 4.971 4.470 0.000 0.000 0.231 203 S C 0.826 175.481 174.600 0.090 0.000 0.996 203 S CA 1.130 59.372 58.200 0.071 0.000 0.942 203 S CB 0.193 63.403 63.200 0.016 0.000 0.768 203 S HN 0.845 nan 8.310 nan 0.000 0.520 204 L N 0.161 121.425 121.223 0.067 0.000 2.469 204 L HA 0.701 5.041 4.340 0.000 0.000 0.256 204 L C -1.109 175.787 176.870 0.042 0.000 1.006 204 L CA -1.358 53.501 54.840 0.032 0.000 0.832 204 L CB 2.090 44.187 42.059 0.062 0.000 1.421 204 L HN 0.326 nan 8.230 nan 0.000 0.410 205 F N -0.158 119.787 119.950 -0.008 0.000 2.613 205 F HA 0.998 5.525 4.527 0.000 0.000 0.314 205 F C -0.791 175.228 175.800 0.364 0.000 1.075 205 F CA -1.039 56.936 58.000 -0.042 0.000 0.945 205 F CB 1.655 40.193 39.000 -0.769 0.000 1.310 205 F HN 0.490 nan 8.300 nan 0.000 0.467 206 A N 1.132 124.372 122.820 0.699 0.000 2.469 206 A HA 0.897 5.217 4.320 0.000 0.000 0.299 206 A C -0.956 176.923 177.584 0.492 0.000 1.098 206 A CA -0.232 52.118 52.037 0.521 0.000 0.737 206 A CB 1.453 20.611 19.000 0.262 0.000 1.312 206 A HN 1.539 nan 8.150 nan 0.000 0.414 207 S N -0.174 115.820 115.700 0.490 0.000 2.595 207 S HA 0.917 5.387 4.470 0.000 0.000 0.281 207 S C -0.500 174.283 174.600 0.305 0.000 1.117 207 S CA -0.142 58.309 58.200 0.419 0.000 0.873 207 S CB 1.935 65.501 63.200 0.611 0.000 1.108 207 S HN 1.660 nan 8.310 nan 0.000 0.477 208 T N -0.366 114.233 114.554 0.075 0.000 2.718 208 T HA 0.804 5.154 4.350 0.000 0.000 0.306 208 T C -0.225 174.327 174.700 -0.246 0.000 1.485 208 T CA 0.256 62.316 62.100 -0.066 0.000 0.997 208 T CB 0.950 69.816 68.868 -0.003 0.000 1.504 208 T HN 1.834 nan 8.240 nan 0.000 0.497 209 G N 0.014 108.677 108.800 -0.230 0.000 2.435 209 G HA2 0.457 4.417 3.960 0.000 0.000 0.228 209 G HA3 0.457 4.417 3.960 0.000 0.000 0.228 209 G C 0.885 175.691 174.900 -0.156 0.000 1.198 209 G CA 0.502 45.470 45.100 -0.221 0.000 0.948 209 G HN 1.218 nan 8.290 nan 0.000 0.487 210 G N 0.247 108.922 108.800 -0.208 0.000 2.448 210 G HA2 0.001 3.961 3.960 0.000 0.000 0.219 210 G HA3 0.001 3.961 3.960 0.000 0.000 0.219 210 G C 1.130 175.969 174.900 -0.103 0.000 1.127 210 G CA 1.962 46.978 45.100 -0.139 0.000 0.766 210 G HN 0.841 nan 8.290 nan 0.000 0.552 211 D N -0.790 119.574 120.400 -0.060 0.000 2.363 211 D HA 0.221 4.861 4.640 0.000 0.000 0.226 211 D C 1.765 178.080 176.300 0.023 0.000 1.020 211 D CA 0.584 54.585 54.000 0.001 0.000 0.892 211 D CB -0.608 40.233 40.800 0.068 0.000 0.900 211 D HN 0.386 nan 8.370 nan 0.000 0.531 212 G N -0.029 108.776 108.800 0.008 0.000 2.155 212 G HA2 -0.281 3.679 3.960 0.000 0.000 0.257 212 G HA3 -0.281 3.679 3.960 0.000 0.000 0.257 212 G C 0.448 175.398 174.900 0.083 0.000 0.983 212 G CA 0.869 46.001 45.100 0.054 0.000 0.676 212 G HN 0.863 nan 8.290 nan 0.000 0.528 213 T N -1.552 113.057 114.554 0.092 0.000 2.945 213 T HA 0.770 5.120 4.350 0.000 0.000 0.286 213 T C -0.081 174.679 174.700 0.100 0.000 1.025 213 T CA -0.946 61.200 62.100 0.077 0.000 1.039 213 T CB 2.457 71.369 68.868 0.073 0.000 1.068 213 T HN 0.557 nan 8.240 nan 0.000 0.497 214 I N 2.062 122.629 120.570 -0.004 0.000 2.410 214 I HA 0.435 4.605 4.170 0.000 0.000 0.286 214 I C -0.758 175.391 176.117 0.053 0.000 1.009 214 I CA -1.224 60.074 61.300 -0.002 0.000 1.111 214 I CB 2.101 39.920 38.000 -0.302 0.000 1.262 214 I HN 0.435 nan 8.210 nan 0.000 0.443 215 V N 6.561 126.510 119.914 0.059 0.000 2.483 215 V HA 0.436 4.556 4.120 0.000 0.000 0.295 215 V C -0.294 175.662 176.094 -0.229 0.000 1.035 215 V CA -0.727 61.449 62.300 -0.205 0.000 0.896 215 V CB 2.132 33.717 31.823 -0.396 0.000 0.986 215 V HN 0.417 nan 8.190 nan 0.000 0.447 216 L N 5.184 126.136 121.223 -0.452 0.000 2.317 216 L HA 0.682 5.022 4.340 0.000 0.000 0.281 216 L C -1.125 175.367 176.870 -0.630 0.000 1.024 216 L CA -0.049 54.612 54.840 -0.298 0.000 0.810 216 L CB 1.268 43.188 42.059 -0.232 0.000 1.240 216 L HN 0.596 nan 8.230 nan 0.000 0.427 217 Y N 1.844 121.837 120.300 -0.513 0.000 2.581 217 Y HA 0.374 4.924 4.550 0.000 0.000 0.345 217 Y C -0.083 175.431 175.900 -0.643 0.000 1.036 217 Y CA -1.159 56.490 58.100 -0.752 0.000 1.042 217 Y CB 1.299 38.913 38.460 -1.409 0.000 1.289 217 Y HN 0.660 nan 8.280 nan 0.000 0.471 218 N N 0.267 118.810 118.700 -0.262 0.000 2.483 218 N HA 0.132 4.872 4.740 0.000 0.000 0.264 218 N C 1.091 176.574 175.510 -0.045 0.000 1.197 218 N CA 0.706 53.685 53.050 -0.118 0.000 0.927 218 N CB 1.191 39.643 38.487 -0.058 0.000 1.065 218 N HN 0.881 nan 8.380 nan 0.000 0.461 219 G N 2.075 110.948 108.800 0.122 0.000 2.432 219 G HA2 -0.211 3.749 3.960 0.000 0.000 0.219 219 G HA3 -0.211 3.749 3.960 0.000 0.000 0.219 219 G C 1.181 176.372 174.900 0.485 0.000 1.135 219 G CA 0.775 46.147 45.100 0.453 0.000 0.767 219 G HN 0.502 nan 8.290 nan 0.000 0.550 220 V N 1.447 121.521 119.914 0.267 0.000 2.535 220 V HA 0.032 4.153 4.120 0.000 0.000 0.246 220 V C 1.906 178.123 176.094 0.205 0.000 1.045 220 V CA 2.349 64.781 62.300 0.218 0.000 1.058 220 V CB 0.113 32.012 31.823 0.126 0.000 0.689 220 V HN 0.594 nan 8.190 nan 0.000 0.461 221 D N -1.844 118.659 120.400 0.172 0.000 2.469 221 D HA 0.259 4.899 4.640 0.000 0.000 0.213 221 D C 1.395 177.802 176.300 0.179 0.000 1.135 221 D CA 0.693 54.791 54.000 0.163 0.000 0.834 221 D CB 0.288 41.153 40.800 0.108 0.000 1.009 221 D HN 0.469 nan 8.370 nan 0.000 0.507 222 G N 0.837 109.709 108.800 0.119 0.000 2.155 222 G HA2 -0.295 3.665 3.960 0.000 0.000 0.257 222 G HA3 -0.295 3.665 3.960 0.000 0.000 0.257 222 G C 0.473 175.057 174.900 -0.526 0.000 0.983 222 G CA 0.638 45.605 45.100 -0.222 0.000 0.676 222 G HN 0.781 nan 8.290 nan 0.000 0.528 223 T N -1.246 113.188 114.554 -0.200 0.000 2.870 223 T HA 0.462 4.812 4.350 0.000 0.000 0.300 223 T C 0.456 175.042 174.700 -0.190 0.000 0.989 223 T CA 0.173 62.182 62.100 -0.151 0.000 1.139 223 T CB 1.887 70.720 68.868 -0.059 0.000 0.920 223 T HN 0.569 nan 8.240 nan 0.000 0.537 224 K N 2.368 122.636 120.400 -0.219 0.000 2.451 224 K HA 0.041 4.361 4.320 0.000 0.000 0.280 224 K C 1.223 177.637 176.600 -0.311 0.000 1.020 224 K CA 0.315 56.359 56.287 -0.404 0.000 1.008 224 K CB 0.287 32.553 32.500 -0.391 0.000 0.917 224 K HN 0.912 nan 8.250 nan 0.000 0.478 225 T N 0.334 114.672 114.554 -0.359 0.000 2.990 225 T HA 0.339 4.689 4.350 0.000 0.000 0.250 225 T C 0.683 175.215 174.700 -0.279 0.000 1.041 225 T CA 0.149 62.095 62.100 -0.257 0.000 1.010 225 T CB 0.525 69.268 68.868 -0.207 0.000 1.003 225 T HN 0.688 nan 8.240 nan 0.000 0.499 226 G N 0.678 109.256 108.800 -0.369 0.000 2.315 226 G HA2 0.455 4.415 3.960 0.000 0.000 0.294 226 G HA3 0.455 4.415 3.960 0.000 0.000 0.294 226 G C -1.743 172.893 174.900 -0.441 0.000 1.300 226 G CA -0.227 44.653 45.100 -0.367 0.000 0.843 226 G HN 1.036 nan 8.290 nan 0.000 0.527 227 V N -2.464 117.204 119.914 -0.411 0.000 2.876 227 V HA 0.877 4.997 4.120 0.000 0.000 0.312 227 V C -0.659 175.175 176.094 -0.434 0.000 1.085 227 V CA -1.366 60.711 62.300 -0.372 0.000 0.945 227 V CB 1.605 33.289 31.823 -0.232 0.000 1.017 227 V HN 0.743 nan 8.190 nan 0.000 0.428 228 F N 1.519 121.278 119.950 -0.319 0.000 2.429 228 F HA 0.555 5.082 4.527 0.000 0.000 0.348 228 F C 0.933 176.613 175.800 -0.201 0.000 1.109 228 F CA 0.260 58.046 58.000 -0.355 0.000 1.232 228 F CB 0.895 39.370 39.000 -0.875 0.000 1.157 228 F HN 0.614 nan 8.300 nan 0.000 0.564 229 E N 1.375 121.681 120.200 0.178 0.000 2.222 229 E HA 0.218 4.568 4.350 0.000 0.000 0.267 229 E C -1.496 175.319 176.600 0.359 0.000 0.884 229 E CA -0.938 55.578 56.400 0.193 0.000 0.764 229 E CB 2.126 31.875 29.700 0.081 0.000 1.169 229 E HN 0.345 nan 8.360 nan 0.000 0.413 230 D N 2.296 122.851 120.400 0.258 0.000 2.481 230 D HA 0.101 4.741 4.640 0.000 0.000 0.246 230 D C -0.270 176.076 176.300 0.076 0.000 1.109 230 D CA -0.446 53.651 54.000 0.162 0.000 0.845 230 D CB 1.215 42.097 40.800 0.138 0.000 1.160 230 D HN 0.271 nan 8.370 nan 0.000 0.534 231 D N 1.565 121.992 120.400 0.044 0.000 2.392 231 D HA -0.114 4.527 4.640 0.000 0.000 0.228 231 D C 1.597 177.904 176.300 0.012 0.000 1.003 231 D CA 0.602 54.617 54.000 0.024 0.000 0.917 231 D CB 0.235 41.043 40.800 0.014 0.000 0.890 231 D HN 0.426 nan 8.370 nan 0.000 0.532 232 S N -0.945 114.760 115.700 0.007 0.000 2.535 232 S HA 0.126 4.596 4.470 0.000 0.000 0.214 232 S C 0.773 175.379 174.600 0.009 0.000 0.980 232 S CA -0.305 57.896 58.200 0.001 0.000 0.907 232 S CB 0.312 63.506 63.200 -0.011 0.000 0.790 232 S HN 0.052 nan 8.310 nan 0.000 0.510 233 L N 0.817 122.052 121.223 0.020 0.000 2.303 233 L HA 0.560 4.901 4.340 0.000 0.000 0.266 233 L C -0.196 176.688 176.870 0.023 0.000 1.011 233 L CA -0.988 53.867 54.840 0.025 0.000 0.818 233 L CB 1.763 43.845 42.059 0.039 0.000 1.326 233 L HN -0.035 nan 8.230 nan 0.000 0.435 234 K N 1.957 122.368 120.400 0.019 0.000 2.266 234 K HA 0.197 4.517 4.320 0.000 0.000 0.274 234 K C -0.343 176.265 176.600 0.012 0.000 1.090 234 K CA -0.227 56.068 56.287 0.013 0.000 0.925 234 K CB 0.159 32.664 32.500 0.008 0.000 1.225 234 K HN 0.619 nan 8.250 nan 0.000 0.458 235 N N 0.571 119.276 118.700 0.009 0.000 2.741 235 N HA -0.176 4.564 4.740 0.000 0.000 0.251 235 N C -0.735 174.779 175.510 0.007 0.000 1.112 235 N CA 1.387 54.437 53.050 0.001 0.000 0.750 235 N CB -1.630 36.852 38.487 -0.008 0.000 1.119 235 N HN 0.416 nan 8.380 nan 0.000 0.561 236 V N -5.731 114.198 119.914 0.025 0.000 3.114 236 V HA 0.914 5.034 4.120 0.000 0.000 0.308 236 V C 0.890 177.019 176.094 0.058 0.000 1.168 236 V CA -0.245 62.077 62.300 0.036 0.000 1.015 236 V CB 1.907 33.758 31.823 0.048 0.000 1.050 236 V HN -0.059 nan 8.190 nan 0.000 0.433 237 A N 0.453 123.302 122.820 0.049 0.000 1.984 237 A HA 0.341 4.661 4.320 0.000 0.000 0.214 237 A C 0.911 178.512 177.584 0.029 0.000 1.173 237 A CA 0.880 52.958 52.037 0.068 0.000 0.673 237 A CB -0.341 18.543 19.000 -0.194 0.000 0.830 237 A HN 0.949 nan 8.150 nan 0.000 0.453 238 H N -1.523 117.631 119.070 0.139 0.000 2.961 238 H HA 0.287 4.843 4.556 0.000 0.000 0.371 238 H C -0.028 175.329 175.328 0.047 0.000 1.190 238 H CA 0.207 56.317 56.048 0.103 0.000 1.138 238 H CB 1.836 31.643 29.762 0.074 0.000 1.816 238 H HN 0.240 nan 8.280 nan 0.000 0.551 239 S N 0.290 116.093 115.700 0.172 0.000 2.710 239 S HA 0.326 4.796 4.470 0.000 0.000 0.224 239 S C 0.795 175.428 174.600 0.056 0.000 0.948 239 S CA 0.115 58.367 58.200 0.087 0.000 0.949 239 S CB 0.179 63.417 63.200 0.064 0.000 0.778 239 S HN 0.754 nan 8.310 nan 0.000 0.498 240 G N 0.332 109.163 108.800 0.052 0.000 2.645 240 G HA2 0.499 4.459 3.960 0.000 0.000 0.292 240 G HA3 0.499 4.459 3.960 0.000 0.000 0.292 240 G C -1.081 173.764 174.900 -0.093 0.000 1.415 240 G CA -0.613 44.476 45.100 -0.019 0.000 0.785 240 G HN 0.180 nan 8.290 nan 0.000 0.483 241 S N -1.493 114.090 115.700 -0.195 0.000 2.558 241 S HA 0.300 4.770 4.470 0.000 0.000 0.288 241 S C 0.164 174.441 174.600 -0.538 0.000 1.318 241 S CA -0.217 57.755 58.200 -0.380 0.000 1.056 241 S CB 0.296 63.137 63.200 -0.599 0.000 0.853 241 S HN 0.891 nan 8.310 nan 0.000 0.505 242 V N 6.934 126.592 119.914 -0.428 0.000 2.334 242 V HA 0.362 4.482 4.120 0.000 0.000 0.281 242 V C 0.037 175.942 176.094 -0.314 0.000 1.016 242 V CA -0.453 61.636 62.300 -0.352 0.000 0.832 242 V CB 0.796 32.541 31.823 -0.132 0.000 0.999 242 V HN 0.963 nan 8.190 nan 0.000 0.439 243 F N 2.692 122.603 119.950 -0.065 0.000 2.615 243 F HA 0.476 5.003 4.527 0.000 0.000 0.297 243 F C 1.448 177.232 175.800 -0.028 0.000 1.124 243 F CA 0.493 58.427 58.000 -0.109 0.000 1.451 243 F CB 0.257 39.144 39.000 -0.190 0.000 1.103 243 F HN 0.640 nan 8.300 nan 0.000 0.569 244 G N -0.168 108.706 108.800 0.123 0.000 2.616 244 G HA2 0.528 4.488 3.960 0.000 0.000 0.294 244 G HA3 0.528 4.488 3.960 0.000 0.000 0.294 244 G C -2.116 172.829 174.900 0.075 0.000 1.489 244 G CA -0.838 44.327 45.100 0.109 0.000 0.836 244 G HN 0.040 nan 8.290 nan 0.000 0.527 245 L N -1.484 119.787 121.223 0.081 0.000 2.359 245 L HA 1.025 5.365 4.340 0.000 0.000 0.256 245 L C -0.184 176.749 176.870 0.105 0.000 1.026 245 L CA -1.150 53.721 54.840 0.052 0.000 0.828 245 L CB 1.726 43.763 42.059 -0.037 0.000 1.406 245 L HN 0.816 nan 8.230 nan 0.000 0.413 246 T N -0.961 113.658 114.554 0.108 0.000 2.885 246 T HA 0.612 4.962 4.350 0.000 0.000 0.322 246 T C -2.147 172.704 174.700 0.253 0.000 1.387 246 T CA -0.239 62.009 62.100 0.247 0.000 1.041 246 T CB 0.615 69.659 68.868 0.294 0.000 1.287 246 T HN 0.553 nan 8.240 nan 0.000 0.491 247 W N 2.787 124.198 121.300 0.185 0.000 2.512 247 W HA 0.596 5.256 4.660 -0.000 0.000 0.335 247 W C 0.872 177.289 176.519 -0.170 0.000 1.088 247 W CA -0.521 56.862 57.345 0.062 0.000 1.236 247 W CB 1.135 30.616 29.460 0.034 0.000 1.307 247 W HN 0.779 nan 8.180 nan 0.000 0.567 248 S N 1.782 117.256 115.700 -0.376 0.000 2.585 248 S HA 0.174 4.644 4.470 0.000 0.000 0.273 248 S C -1.779 172.523 174.600 -0.497 0.000 1.339 248 S CA -0.806 56.635 58.200 -1.265 0.000 1.028 248 S CB 1.167 63.496 63.200 -1.451 0.000 0.906 248 S HN 0.293 nan 8.310 nan 0.000 0.528 249 P HA -0.135 nan 4.420 nan 0.000 0.217 249 P C 0.660 177.884 177.300 -0.126 0.000 1.148 249 P CA 1.570 64.558 63.100 -0.186 0.000 0.828 249 P CB -0.152 31.471 31.700 -0.129 0.000 0.783 250 D N -2.448 117.866 120.400 -0.143 0.000 2.340 250 D HA 0.106 4.746 4.640 0.000 0.000 0.220 250 D C 1.426 177.710 176.300 -0.027 0.000 1.039 250 D CA 0.511 54.470 54.000 -0.070 0.000 0.866 250 D CB -1.044 39.724 40.800 -0.052 0.000 0.913 250 D HN 0.185 nan 8.370 nan 0.000 0.523 251 G N 0.316 109.115 108.800 -0.001 0.000 2.189 251 G HA2 -0.380 3.580 3.960 0.000 0.000 0.267 251 G HA3 -0.380 3.580 3.960 0.000 0.000 0.267 251 G C 1.182 176.238 174.900 0.261 0.000 0.975 251 G CA 1.154 46.346 45.100 0.153 0.000 0.644 251 G HN 0.641 nan 8.290 nan 0.000 0.537 252 T N -2.659 111.966 114.554 0.119 0.000 3.088 252 T HA 0.435 4.785 4.350 0.000 0.000 0.259 252 T C 0.835 175.618 174.700 0.139 0.000 1.122 252 T CA 1.274 63.453 62.100 0.132 0.000 1.095 252 T CB 0.391 69.301 68.868 0.070 0.000 0.930 252 T HN 0.568 nan 8.240 nan 0.000 0.508 253 K N 0.050 120.499 120.400 0.082 0.000 2.512 253 K HA 0.707 5.027 4.320 0.000 0.000 0.263 253 K C -1.427 175.172 176.600 -0.001 0.000 0.966 253 K CA -0.905 55.424 56.287 0.071 0.000 0.851 253 K CB 2.584 35.147 32.500 0.106 0.000 1.395 253 K HN 0.064 nan 8.250 nan 0.000 0.440 254 I N 1.136 121.713 120.570 0.012 0.000 2.608 254 I HA 0.476 4.646 4.170 0.000 0.000 0.295 254 I C -0.945 175.329 176.117 0.262 0.000 1.049 254 I CA -0.873 60.356 61.300 -0.119 0.000 1.063 254 I CB 2.149 39.744 38.000 -0.674 0.000 1.248 254 I HN 0.700 nan 8.210 nan 0.000 0.424 255 A N 4.043 127.044 122.820 0.300 0.000 2.342 255 A HA 0.841 5.161 4.320 0.000 0.000 0.323 255 A C -0.522 177.164 177.584 0.170 0.000 1.125 255 A CA -0.456 51.712 52.037 0.219 0.000 0.785 255 A CB 1.392 20.418 19.000 0.043 0.000 1.221 255 A HN 0.685 nan 8.150 nan 0.000 0.463 256 S N 0.581 116.421 115.700 0.234 0.000 2.568 256 S HA 0.868 5.338 4.470 0.000 0.000 0.293 256 S C -0.429 174.243 174.600 0.120 0.000 1.089 256 S CA -0.170 58.161 58.200 0.219 0.000 0.945 256 S CB 1.871 65.332 63.200 0.436 0.000 1.077 256 S HN 1.955 nan 8.310 nan 0.000 0.485 257 A N 1.151 123.978 122.820 0.010 0.000 2.330 257 A HA 0.852 5.172 4.320 0.000 0.000 0.313 257 A C -0.195 177.297 177.584 -0.155 0.000 1.124 257 A CA -0.691 51.318 52.037 -0.048 0.000 0.774 257 A CB 1.457 20.457 19.000 0.000 0.000 1.198 257 A HN 1.021 nan 8.150 nan 0.000 0.465 258 S N 0.927 116.484 115.700 -0.239 0.000 2.599 258 S HA 0.612 5.082 4.470 0.000 0.000 0.287 258 S C 1.001 175.559 174.600 -0.069 0.000 1.105 258 S CA 0.182 58.191 58.200 -0.319 0.000 0.899 258 S CB 1.669 64.382 63.200 -0.811 0.000 1.100 258 S HN 1.701 nan 8.310 nan 0.000 0.482 259 A N 1.711 124.508 122.820 -0.038 0.000 2.125 259 A HA -0.031 4.289 4.320 0.000 0.000 0.219 259 A C 1.303 178.902 177.584 0.025 0.000 1.156 259 A CA 1.759 53.853 52.037 0.094 0.000 0.671 259 A CB -0.784 18.282 19.000 0.110 0.000 0.794 259 A HN 0.907 nan 8.150 nan 0.000 0.459 260 D N -0.851 119.543 120.400 -0.010 0.000 2.371 260 D HA -0.057 4.583 4.640 0.000 0.000 0.234 260 D C 0.460 176.776 176.300 0.027 0.000 1.049 260 D CA 0.463 54.480 54.000 0.029 0.000 0.907 260 D CB -0.638 40.215 40.800 0.087 0.000 0.891 260 D HN 0.490 nan 8.370 nan 0.000 0.531 261 K N -1.320 119.084 120.400 0.008 0.000 3.339 261 K HA -0.159 4.161 4.320 0.000 0.000 0.299 261 K C -0.089 176.510 176.600 -0.002 0.000 1.270 261 K CA 1.169 57.454 56.287 -0.003 0.000 0.875 261 K CB -2.685 29.811 32.500 -0.006 0.000 1.298 261 K HN 0.593 nan 8.250 nan 0.000 0.485 262 T N -2.036 112.527 114.554 0.015 0.000 2.916 262 T HA 0.797 5.147 4.350 0.000 0.000 0.292 262 T C -0.198 174.521 174.700 0.032 0.000 1.064 262 T CA -1.052 61.066 62.100 0.030 0.000 1.011 262 T CB 2.125 71.044 68.868 0.085 0.000 1.152 262 T HN 0.140 nan 8.240 nan 0.000 0.510 263 I N 1.002 121.577 120.570 0.007 0.000 2.433 263 I HA 0.503 4.673 4.170 0.000 0.000 0.292 263 I C -0.059 176.046 176.117 -0.020 0.000 1.001 263 I CA -0.733 60.562 61.300 -0.007 0.000 1.119 263 I CB 1.994 39.944 38.000 -0.084 0.000 1.289 263 I HN 0.532 nan 8.210 nan 0.000 0.438 264 K N 6.384 126.792 120.400 0.013 0.000 2.316 264 K HA 0.673 4.993 4.320 0.000 0.000 0.251 264 K C -1.181 175.188 176.600 -0.385 0.000 0.934 264 K CA -0.677 55.446 56.287 -0.274 0.000 0.802 264 K CB 2.606 34.817 32.500 -0.481 0.000 1.171 264 K HN 0.448 nan 8.250 nan 0.000 0.426 265 I N 2.231 122.498 120.570 -0.504 0.000 2.377 265 I HA 0.371 4.541 4.170 0.000 0.000 0.293 265 I C -1.019 174.806 176.117 -0.486 0.000 0.987 265 I CA -0.787 60.339 61.300 -0.290 0.000 1.185 265 I CB 0.964 38.903 38.000 -0.103 0.000 1.341 265 I HN 0.432 nan 8.210 nan 0.000 0.455 266 W N 4.520 125.782 121.300 -0.065 0.000 2.689 266 W HA 0.370 5.030 4.660 0.000 0.000 0.340 266 W C 0.137 176.674 176.519 0.030 0.000 1.060 266 W CA -0.628 56.669 57.345 -0.080 0.000 1.218 266 W CB 0.681 29.899 29.460 -0.403 0.000 1.410 266 W HN 0.326 nan 8.180 nan 0.000 0.528 267 N N 1.703 120.609 118.700 0.344 0.000 2.420 267 N HA 0.085 4.825 4.740 0.000 0.000 0.249 267 N C 0.565 176.293 175.510 0.362 0.000 1.033 267 N CA 0.039 53.246 53.050 0.263 0.000 0.944 267 N CB 1.574 40.168 38.487 0.178 0.000 1.113 267 N HN 0.365 nan 8.380 nan 0.000 0.502 268 V N 4.027 124.136 119.914 0.325 0.000 2.332 268 V HA -0.244 3.876 4.120 0.000 0.000 0.248 268 V C 2.370 178.570 176.094 0.176 0.000 1.055 268 V CA 2.302 64.809 62.300 0.345 0.000 1.038 268 V CB -0.914 31.114 31.823 0.342 0.000 0.651 268 V HN 0.781 nan 8.190 nan 0.000 0.450 269 A N 0.717 123.620 122.820 0.138 0.000 1.902 269 A HA -0.218 4.102 4.320 0.000 0.000 0.217 269 A C 2.422 180.025 177.584 0.031 0.000 1.181 269 A CA 2.550 54.630 52.037 0.071 0.000 0.623 269 A CB -0.848 18.192 19.000 0.066 0.000 0.818 269 A HN 0.639 nan 8.150 nan 0.000 0.443 270 T N -3.735 110.853 114.554 0.057 0.000 3.065 270 T HA 0.341 4.691 4.350 0.000 0.000 0.252 270 T C 0.750 175.454 174.700 0.008 0.000 1.099 270 T CA 0.527 62.647 62.100 0.032 0.000 1.063 270 T CB -0.384 68.519 68.868 0.057 0.000 0.948 270 T HN 0.654 nan 8.240 nan 0.000 0.506 271 L N -0.547 120.685 121.223 0.014 0.000 4.040 271 L HA -0.155 4.185 4.340 0.000 0.000 0.410 271 L C -0.528 176.455 176.870 0.189 0.000 1.187 271 L CA 0.499 55.257 54.840 -0.137 0.000 0.956 271 L CB -1.352 40.462 42.059 -0.408 0.000 2.022 271 L HN 0.332 nan 8.230 nan 0.000 0.897 272 K N 0.141 120.726 120.400 0.309 0.000 2.267 272 K HA 0.605 4.925 4.320 0.000 0.000 0.246 272 K C -0.061 176.771 176.600 0.386 0.000 0.954 272 K CA -0.716 55.763 56.287 0.319 0.000 0.824 272 K CB 2.476 35.063 32.500 0.145 0.000 1.167 272 K HN -0.113 nan 8.250 nan 0.000 0.431 273 V N 1.529 121.577 119.914 0.224 0.000 2.740 273 V HA -0.042 4.079 4.120 0.000 0.000 0.303 273 V C 1.254 177.227 176.094 -0.201 0.000 1.054 273 V CA 0.905 62.995 62.300 -0.350 0.000 1.106 273 V CB 0.882 32.275 31.823 -0.717 0.000 0.957 273 V HN 0.933 nan 8.190 nan 0.000 0.486 274 E N 3.637 123.677 120.200 -0.267 0.000 2.306 274 E HA 0.238 4.588 4.350 0.000 0.000 0.201 274 E C -0.175 176.326 176.600 -0.164 0.000 0.874 274 E CA -0.011 56.308 56.400 -0.134 0.000 0.972 274 E CB 0.462 30.131 29.700 -0.052 0.000 0.957 274 E HN 0.561 nan 8.360 nan 0.000 0.492 275 K N 0.634 120.885 120.400 -0.249 0.000 2.498 275 K HA 0.361 4.681 4.320 0.000 0.000 0.254 275 K C -1.393 175.039 176.600 -0.280 0.000 0.933 275 K CA -0.558 55.605 56.287 -0.207 0.000 0.806 275 K CB 2.054 34.465 32.500 -0.148 0.000 1.301 275 K HN -0.125 nan 8.250 nan 0.000 0.432 276 T N 2.566 116.994 114.554 -0.209 0.000 2.809 276 T HA 0.559 4.909 4.350 0.000 0.000 0.284 276 T C 0.084 174.711 174.700 -0.122 0.000 0.992 276 T CA -0.515 61.469 62.100 -0.192 0.000 0.957 276 T CB 0.516 69.283 68.868 -0.169 0.000 0.942 276 T HN 0.335 nan 8.240 nan 0.000 0.439 277 I N 6.178 126.685 120.570 -0.104 0.000 2.428 277 I HA 0.289 4.460 4.170 0.000 0.000 0.279 277 I C -2.192 173.892 176.117 -0.054 0.000 1.040 277 I CA -2.422 58.830 61.300 -0.080 0.000 1.171 277 I CB 1.508 39.450 38.000 -0.096 0.000 1.312 277 I HN 0.283 nan 8.210 nan 0.000 0.470 278 P HA 0.085 nan 4.420 nan 0.000 0.276 278 P C 0.621 177.901 177.300 -0.034 0.000 1.235 278 P CA -0.059 63.023 63.100 -0.029 0.000 0.772 278 P CB 2.345 34.030 31.700 -0.025 0.000 0.871 279 V N 2.248 122.143 119.914 -0.032 0.000 2.825 279 V HA 0.286 4.406 4.120 0.000 0.000 0.246 279 V C 1.318 177.393 176.094 -0.031 0.000 1.068 279 V CA 1.740 64.019 62.300 -0.035 0.000 1.088 279 V CB -0.478 31.321 31.823 -0.039 0.000 0.733 279 V HN 0.940 nan 8.190 nan 0.000 0.468 280 G N -0.564 108.217 108.800 -0.032 0.000 2.342 280 G HA2 0.366 4.326 3.960 0.000 0.000 0.297 280 G HA3 0.366 4.326 3.960 0.000 0.000 0.297 280 G C 0.089 174.971 174.900 -0.029 0.000 1.313 280 G CA 0.445 45.523 45.100 -0.037 0.000 0.830 280 G HN 0.069 nan 8.290 nan 0.000 0.506 281 T N -2.063 112.475 114.554 -0.027 0.000 3.044 281 T HA 0.348 4.698 4.350 0.000 0.000 0.260 281 T C 0.844 175.539 174.700 -0.008 0.000 1.019 281 T CA -0.068 62.025 62.100 -0.012 0.000 0.921 281 T CB 0.174 69.042 68.868 -0.001 0.000 1.053 281 T HN 0.481 nan 8.240 nan 0.000 0.533 282 R N 0.464 120.950 120.500 -0.024 0.000 2.528 282 R HA 0.521 4.861 4.340 0.000 0.000 0.271 282 R C 1.326 177.611 176.300 -0.024 0.000 1.056 282 R CA -0.494 55.597 56.100 -0.014 0.000 1.117 282 R CB 1.029 31.312 30.300 -0.028 0.000 1.085 282 R HN 0.082 nan 8.270 nan 0.000 0.530 283 I N 1.357 121.921 120.570 -0.011 0.000 2.335 283 I HA -0.277 3.893 4.170 0.000 0.000 0.251 283 I C 0.760 176.846 176.117 -0.053 0.000 1.129 283 I CA 1.740 63.029 61.300 -0.018 0.000 1.402 283 I CB 0.150 38.148 38.000 -0.004 0.000 1.069 283 I HN 0.625 nan 8.210 nan 0.000 0.424 284 E N 0.549 120.701 120.200 -0.080 0.000 2.418 284 E HA -0.142 4.208 4.350 0.000 0.000 0.197 284 E C 1.159 177.654 176.600 -0.175 0.000 1.026 284 E CA 0.636 56.944 56.400 -0.154 0.000 0.862 284 E CB -0.195 29.376 29.700 -0.214 0.000 0.799 284 E HN 0.512 nan 8.360 nan 0.000 0.518 285 D N 0.811 121.141 120.400 -0.116 0.000 2.340 285 D HA -0.027 4.614 4.640 0.000 0.000 0.220 285 D C 0.041 176.298 176.300 -0.071 0.000 1.039 285 D CA 0.215 54.157 54.000 -0.095 0.000 0.866 285 D CB 0.053 40.813 40.800 -0.067 0.000 0.913 285 D HN 0.315 nan 8.370 nan 0.000 0.523 286 Q N 0.937 120.699 119.800 -0.063 0.000 2.361 286 Q HA 0.047 4.387 4.340 0.000 0.000 0.276 286 Q C 0.187 176.159 176.000 -0.046 0.000 1.022 286 Q CA 0.283 56.072 55.803 -0.024 0.000 0.898 286 Q CB 0.688 29.432 28.738 0.010 0.000 1.246 286 Q HN 0.003 nan 8.270 nan 0.000 0.410 287 Q N 2.386 122.184 119.800 -0.005 0.000 2.303 287 Q HA 0.216 4.556 4.340 0.000 0.000 0.257 287 Q C 0.284 176.305 176.000 0.034 0.000 0.941 287 Q CA -0.005 55.784 55.803 -0.024 0.000 0.931 287 Q CB 1.249 29.968 28.738 -0.031 0.000 1.215 287 Q HN 0.664 nan 8.270 nan 0.000 0.437 288 L N 0.003 121.170 121.223 -0.094 0.000 2.638 288 L HA 0.404 4.744 4.340 0.000 0.000 0.232 288 L C 0.849 177.663 176.870 -0.092 0.000 1.099 288 L CA -0.009 54.703 54.840 -0.213 0.000 0.883 288 L CB 0.672 42.486 42.059 -0.409 0.000 1.136 288 L HN 0.600 nan 8.230 nan 0.000 0.492 289 G N 0.149 108.920 108.800 -0.048 0.000 2.673 289 G HA2 0.621 4.581 3.960 0.000 0.000 0.292 289 G HA3 0.621 4.581 3.960 0.000 0.000 0.292 289 G C -1.990 172.898 174.900 -0.020 0.000 1.450 289 G CA -0.269 44.823 45.100 -0.014 0.000 0.837 289 G HN -0.119 nan 8.290 nan 0.000 0.505 290 I N -0.111 120.465 120.570 0.010 0.000 2.908 290 I HA 0.790 4.960 4.170 0.000 0.000 0.300 290 I C -1.910 174.232 176.117 0.043 0.000 1.385 290 I CA -1.148 60.149 61.300 -0.006 0.000 1.004 290 I CB 2.281 40.276 38.000 -0.008 0.000 1.309 290 I HN 0.683 nan 8.210 nan 0.000 0.449 291 I N 5.039 125.628 120.570 0.033 0.000 2.787 291 I HA 0.355 4.525 4.170 0.000 0.000 0.294 291 I C -2.268 173.939 176.117 0.151 0.000 1.365 291 I CA -0.336 61.033 61.300 0.116 0.000 1.029 291 I CB 2.085 40.149 38.000 0.107 0.000 1.313 291 I HN 0.652 nan 8.210 nan 0.000 0.431 292 W N 7.549 128.885 121.300 0.059 0.000 2.411 292 W HA 0.564 5.224 4.660 -0.000 0.000 0.317 292 W C -0.483 176.078 176.519 0.070 0.000 1.030 292 W CA -0.496 56.886 57.345 0.061 0.000 1.239 292 W CB 1.618 31.128 29.460 0.085 0.000 1.304 292 W HN 0.641 nan 8.180 nan 0.000 0.437 293 T N 1.191 116.007 114.554 0.436 0.000 2.938 293 T HA 0.396 4.746 4.350 0.000 0.000 0.285 293 T C 0.877 175.731 174.700 0.258 0.000 1.028 293 T CA -0.632 61.623 62.100 0.257 0.000 1.005 293 T CB 1.965 70.934 68.868 0.169 0.000 1.157 293 T HN 0.394 nan 8.240 nan 0.000 0.550 294 K N -0.147 120.337 120.400 0.139 0.000 2.442 294 K HA -0.015 4.305 4.320 0.000 0.000 0.198 294 K C 1.895 178.575 176.600 0.133 0.000 1.044 294 K CA 1.230 57.580 56.287 0.104 0.000 0.948 294 K CB 0.004 32.533 32.500 0.049 0.000 0.762 294 K HN 0.566 nan 8.250 nan 0.000 0.472 295 Q N -1.325 118.568 119.800 0.156 0.000 2.245 295 Q HA 0.266 4.606 4.340 0.000 0.000 0.250 295 Q C -0.488 175.622 176.000 0.183 0.000 0.830 295 Q CA -0.205 55.686 55.803 0.146 0.000 0.950 295 Q CB 1.668 30.472 28.738 0.110 0.000 1.124 295 Q HN 0.165 nan 8.270 nan 0.000 0.502 296 A N 0.823 123.773 122.820 0.217 0.000 2.608 296 A HA 0.563 4.883 4.320 0.000 0.000 0.292 296 A C -2.262 175.363 177.584 0.068 0.000 1.066 296 A CA -0.662 51.482 52.037 0.178 0.000 0.676 296 A CB 1.192 20.346 19.000 0.257 0.000 1.277 296 A HN 0.081 nan 8.150 nan 0.000 0.413 297 L N 1.752 122.875 121.223 -0.166 0.000 2.294 297 L HA 0.747 5.087 4.340 0.000 0.000 0.283 297 L C -1.275 175.375 176.870 -0.367 0.000 1.015 297 L CA -0.345 54.211 54.840 -0.472 0.000 0.831 297 L CB 1.225 42.678 42.059 -1.010 0.000 1.217 297 L HN 0.497 nan 8.230 nan 0.000 0.420 298 V N 3.832 123.546 119.914 -0.334 0.000 2.555 298 V HA 0.692 4.812 4.120 0.000 0.000 0.302 298 V C -0.112 175.812 176.094 -0.283 0.000 1.038 298 V CA -0.455 61.582 62.300 -0.438 0.000 0.887 298 V CB 1.817 33.295 31.823 -0.576 0.000 0.991 298 V HN 0.822 nan 8.190 nan 0.000 0.434 299 S N 4.366 119.903 115.700 -0.272 0.000 2.536 299 S HA 0.762 5.232 4.470 0.000 0.000 0.298 299 S C -1.038 173.458 174.600 -0.174 0.000 1.083 299 S CA -0.621 57.472 58.200 -0.178 0.000 0.995 299 S CB 1.101 64.211 63.200 -0.150 0.000 1.058 299 S HN 0.471 nan 8.310 nan 0.000 0.488 300 I N 3.448 123.933 120.570 -0.142 0.000 2.378 300 I HA 0.384 4.554 4.170 0.000 0.000 0.291 300 I C 0.611 176.640 176.117 -0.146 0.000 0.992 300 I CA -0.427 60.780 61.300 -0.154 0.000 1.154 300 I CB 1.216 39.115 38.000 -0.169 0.000 1.315 300 I HN 0.506 nan 8.210 nan 0.000 0.448 301 S N 3.709 119.320 115.700 -0.148 0.000 2.632 301 S HA 0.374 4.844 4.470 0.000 0.000 0.267 301 S C 1.364 175.821 174.600 -0.238 0.000 1.276 301 S CA -0.147 57.947 58.200 -0.177 0.000 0.998 301 S CB 1.568 64.655 63.200 -0.188 0.000 0.953 301 S HN 0.764 nan 8.310 nan 0.000 0.547 302 A N 1.886 124.564 122.820 -0.238 0.000 2.070 302 A HA -0.139 4.181 4.320 0.000 0.000 0.220 302 A C 1.549 178.960 177.584 -0.288 0.000 1.159 302 A CA 1.671 53.562 52.037 -0.243 0.000 0.656 302 A CB -0.774 18.107 19.000 -0.197 0.000 0.800 302 A HN 0.856 nan 8.150 nan 0.000 0.453 303 N N -1.548 116.895 118.700 -0.429 0.000 2.398 303 N HA 0.278 5.018 4.740 0.000 0.000 0.188 303 N C 1.030 176.213 175.510 -0.546 0.000 1.122 303 N CA 1.148 53.843 53.050 -0.592 0.000 0.866 303 N CB -0.152 37.721 38.487 -1.024 0.000 0.970 303 N HN 0.653 nan 8.380 nan 0.000 0.462 304 G N -1.233 107.345 108.800 -0.370 0.000 2.217 304 G HA2 -0.260 3.700 3.960 0.000 0.000 0.246 304 G HA3 -0.260 3.700 3.960 0.000 0.000 0.246 304 G C -0.218 174.633 174.900 -0.081 0.000 0.990 304 G CA -0.110 44.859 45.100 -0.219 0.000 0.627 304 G HN 0.221 nan 8.290 nan 0.000 0.522 305 F N 1.165 120.999 119.950 -0.194 0.000 2.602 305 F HA 0.464 4.991 4.527 0.000 0.000 0.367 305 F C 1.345 176.993 175.800 -0.254 0.000 1.126 305 F CA -1.064 56.793 58.000 -0.238 0.000 1.321 305 F CB 0.230 39.078 39.000 -0.253 0.000 1.094 305 F HN 0.013 nan 8.300 nan 0.000 0.594 306 I N 4.191 124.723 120.570 -0.062 0.000 2.330 306 I HA 0.216 4.386 4.170 0.000 0.000 0.289 306 I C -0.278 175.757 176.117 -0.135 0.000 1.001 306 I CA -0.498 60.724 61.300 -0.131 0.000 1.193 306 I CB 0.604 38.568 38.000 -0.061 0.000 1.345 306 I HN 0.374 nan 8.210 nan 0.000 0.461 307 N N 6.862 125.446 118.700 -0.192 0.000 2.437 307 N HA 0.342 5.082 4.740 0.000 0.000 0.259 307 N C -1.016 174.357 175.510 -0.229 0.000 0.983 307 N CA -0.383 52.583 53.050 -0.140 0.000 0.937 307 N CB 1.424 39.838 38.487 -0.121 0.000 1.122 307 N HN 0.295 nan 8.380 nan 0.000 0.499 308 F N 1.304 121.178 119.950 -0.127 0.000 2.404 308 F HA 0.217 4.744 4.527 0.000 0.000 0.358 308 F C 0.714 176.438 175.800 -0.127 0.000 1.120 308 F CA -0.660 57.272 58.000 -0.113 0.000 1.144 308 F CB 0.797 39.742 39.000 -0.092 0.000 1.133 308 F HN 0.057 nan 8.300 nan 0.000 0.495 309 V N 3.597 123.463 119.914 -0.080 0.000 2.546 309 V HA 0.141 4.261 4.120 0.000 0.000 0.284 309 V C 0.051 176.083 176.094 -0.103 0.000 1.050 309 V CA -0.915 61.309 62.300 -0.126 0.000 0.981 309 V CB 1.478 33.154 31.823 -0.245 0.000 0.990 309 V HN 0.728 nan 8.190 nan 0.000 0.474 310 N N 5.931 124.585 118.700 -0.077 0.000 2.589 310 N HA 0.298 5.038 4.740 0.000 0.000 0.232 310 N C -1.525 173.944 175.510 -0.069 0.000 1.015 310 N CA -1.617 51.404 53.050 -0.048 0.000 0.931 310 N CB 1.484 39.957 38.487 -0.025 0.000 1.150 310 N HN 0.416 nan 8.380 nan 0.000 0.512 311 P HA -0.129 nan 4.420 nan 0.000 0.223 311 P C 0.313 177.623 177.300 0.017 0.000 1.151 311 P CA 1.089 64.154 63.100 -0.058 0.000 0.787 311 P CB 0.493 32.184 31.700 -0.015 0.000 0.788 312 E N 0.375 120.594 120.200 0.031 0.000 2.033 312 E HA 0.009 4.359 4.350 0.000 0.000 0.189 312 E C 2.297 178.900 176.600 0.006 0.000 0.979 312 E CA 0.855 57.275 56.400 0.034 0.000 0.802 312 E CB -0.804 28.919 29.700 0.039 0.000 0.763 312 E HN 0.350 nan 8.360 nan 0.000 0.449 313 L N -0.115 121.104 121.223 -0.007 0.000 2.313 313 L HA 0.109 4.449 4.340 0.000 0.000 0.214 313 L C 1.038 177.888 176.870 -0.033 0.000 1.119 313 L CA 0.552 55.382 54.840 -0.017 0.000 0.809 313 L CB -0.398 41.651 42.059 -0.017 0.000 0.933 313 L HN 0.244 nan 8.230 nan 0.000 0.449 314 G N 1.282 110.054 108.800 -0.046 0.000 2.289 314 G HA2 -0.237 3.723 3.960 0.000 0.000 0.280 314 G HA3 -0.237 3.723 3.960 0.000 0.000 0.280 314 G C 0.143 175.003 174.900 -0.067 0.000 1.089 314 G CA 0.374 45.432 45.100 -0.069 0.000 0.939 314 G HN 0.516 nan 8.290 nan 0.000 0.499 315 S N -1.343 114.318 115.700 -0.064 0.000 2.752 315 S HA 0.822 5.292 4.470 0.000 0.000 0.284 315 S C -0.542 174.023 174.600 -0.057 0.000 1.189 315 S CA -1.296 56.870 58.200 -0.056 0.000 0.835 315 S CB 1.889 65.064 63.200 -0.041 0.000 1.192 315 S HN 0.631 nan 8.310 nan 0.000 0.506 316 I N 1.950 122.492 120.570 -0.047 0.000 2.315 316 I HA 0.349 4.519 4.170 0.000 0.000 0.291 316 I C 0.916 177.018 176.117 -0.025 0.000 1.006 316 I CA -0.183 61.093 61.300 -0.040 0.000 1.265 316 I CB 0.880 38.854 38.000 -0.043 0.000 1.387 316 I HN 0.980 nan 8.210 nan 0.000 0.475 317 D N 4.428 124.825 120.400 -0.005 0.000 2.120 317 D HA -0.070 4.570 4.640 0.000 0.000 0.202 317 D C 0.639 176.922 176.300 -0.029 0.000 0.972 317 D CA 1.267 55.262 54.000 -0.009 0.000 0.837 317 D CB 0.663 41.465 40.800 0.003 0.000 0.989 317 D HN 0.618 nan 8.370 nan 0.000 0.469 318 Q N -0.076 119.720 119.800 -0.007 0.000 2.331 318 Q HA 0.511 4.851 4.340 0.000 0.000 0.272 318 Q C -1.990 173.979 176.000 -0.053 0.000 1.062 318 Q CA -0.839 54.920 55.803 -0.074 0.000 0.806 318 Q CB 2.307 30.906 28.738 -0.232 0.000 1.312 318 Q HN -0.057 nan 8.270 nan 0.000 0.431 319 V N 3.836 123.631 119.914 -0.199 0.000 2.540 319 V HA 0.527 4.647 4.120 0.000 0.000 0.302 319 V C -0.541 175.171 176.094 -0.637 0.000 1.035 319 V CA -0.701 61.359 62.300 -0.399 0.000 0.873 319 V CB 1.823 33.271 31.823 -0.625 0.000 0.992 319 V HN 0.735 nan 8.190 nan 0.000 0.428 320 R N 3.753 123.979 120.500 -0.456 0.000 2.229 320 R HA 0.542 4.882 4.340 0.000 0.000 0.328 320 R C -1.133 174.790 176.300 -0.628 0.000 1.009 320 R CA -0.281 55.586 56.100 -0.388 0.000 0.864 320 R CB 1.189 31.469 30.300 -0.033 0.000 1.085 320 R HN 0.626 nan 8.270 nan 0.000 0.453 321 Y N 0.400 120.437 120.300 -0.439 0.000 2.564 321 Y HA 0.699 5.249 4.550 0.000 0.000 0.347 321 Y C 1.428 177.131 175.900 -0.328 0.000 1.284 321 Y CA 0.107 57.841 58.100 -0.610 0.000 1.449 321 Y CB 1.022 38.948 38.460 -0.890 0.000 1.606 321 Y HN 0.746 nan 8.280 nan 0.000 0.594 322 G N -1.367 107.370 108.800 -0.106 0.000 2.288 322 G HA2 0.104 4.064 3.960 0.000 0.000 0.227 322 G HA3 0.104 4.064 3.960 0.000 0.000 0.227 322 G C -1.822 173.058 174.900 -0.034 0.000 1.339 322 G CA -0.986 44.153 45.100 0.064 0.000 1.057 322 G HN 0.638 nan 8.290 nan 0.000 0.470 323 H N 0.466 119.730 119.070 0.323 0.000 2.821 323 H HA 0.506 5.062 4.556 0.000 0.000 0.373 323 H C 0.155 175.579 175.328 0.160 0.000 1.165 323 H CA -0.047 56.147 56.048 0.243 0.000 1.154 323 H CB 2.111 32.030 29.762 0.260 0.000 1.765 323 H HN 0.635 nan 8.280 nan 0.000 0.549 324 N N -0.151 118.700 118.700 0.251 0.000 2.118 324 N HA 0.030 4.770 4.740 0.000 0.000 0.226 324 N C -0.254 175.345 175.510 0.148 0.000 1.305 324 N CA -0.224 52.914 53.050 0.147 0.000 0.890 324 N CB 0.936 39.457 38.487 0.056 0.000 1.118 324 N HN 0.152 nan 8.380 nan 0.000 0.511 325 K N 0.722 121.236 120.400 0.191 0.000 2.238 325 K HA 0.651 4.971 4.320 0.000 0.000 0.239 325 K C -0.309 176.346 176.600 0.092 0.000 0.987 325 K CA -0.855 55.513 56.287 0.134 0.000 0.857 325 K CB 1.525 34.111 32.500 0.144 0.000 1.154 325 K HN 0.147 nan 8.250 nan 0.000 0.439 326 A N 2.042 124.885 122.820 0.037 0.000 2.566 326 A HA 0.071 4.391 4.320 0.000 0.000 0.245 326 A C 0.318 177.859 177.584 -0.072 0.000 1.056 326 A CA 0.191 52.221 52.037 -0.011 0.000 0.757 326 A CB -0.809 18.174 19.000 -0.028 0.000 0.979 326 A HN 0.583 nan 8.150 nan 0.000 0.508 327 I N 3.005 123.506 120.570 -0.115 0.000 2.441 327 I HA 0.144 4.314 4.170 0.000 0.000 0.287 327 I C 1.532 177.573 176.117 -0.127 0.000 1.049 327 I CA 0.426 61.607 61.300 -0.198 0.000 1.381 327 I CB 1.391 39.253 38.000 -0.229 0.000 1.409 327 I HN 0.878 nan 8.210 nan 0.000 0.523 328 T N 1.573 116.061 114.554 -0.109 0.000 2.985 328 T HA 0.552 4.902 4.350 0.000 0.000 0.254 328 T C 0.259 174.931 174.700 -0.047 0.000 1.021 328 T CA -0.093 61.954 62.100 -0.088 0.000 0.957 328 T CB 0.531 69.325 68.868 -0.123 0.000 1.047 328 T HN 0.642 nan 8.240 nan 0.000 0.511 329 A N 0.627 123.438 122.820 -0.015 0.000 2.604 329 A HA 0.767 5.087 4.320 0.000 0.000 0.295 329 A C -1.845 175.788 177.584 0.081 0.000 1.067 329 A CA -0.876 51.181 52.037 0.034 0.000 0.683 329 A CB 1.184 20.215 19.000 0.053 0.000 1.281 329 A HN 0.334 nan 8.150 nan 0.000 0.407 330 L N 0.616 121.897 121.223 0.098 0.000 2.409 330 L HA 0.863 5.203 4.340 0.000 0.000 0.262 330 L C -0.238 176.737 176.870 0.176 0.000 0.992 330 L CA -0.673 54.252 54.840 0.143 0.000 0.817 330 L CB 2.455 44.559 42.059 0.075 0.000 1.350 330 L HN 0.748 nan 8.230 nan 0.000 0.411 331 S N 0.647 116.497 115.700 0.249 0.000 2.563 331 S HA 0.543 5.013 4.470 0.000 0.000 0.279 331 S C -0.982 173.826 174.600 0.345 0.000 1.155 331 S CA -0.539 57.811 58.200 0.250 0.000 0.928 331 S CB 1.585 64.910 63.200 0.208 0.000 1.107 331 S HN 0.674 nan 8.310 nan 0.000 0.462 332 S N 2.872 118.747 115.700 0.292 0.000 2.608 332 S HA 0.775 5.245 4.470 0.000 0.000 0.291 332 S C 0.328 175.113 174.600 0.308 0.000 1.146 332 S CA -0.481 57.914 58.200 0.325 0.000 1.043 332 S CB 1.333 64.690 63.200 0.262 0.000 1.037 332 S HN 1.200 nan 8.310 nan 0.000 0.520 333 S N 1.138 117.041 115.700 0.339 0.000 2.593 333 S HA 0.505 4.975 4.470 0.000 0.000 0.269 333 S C 1.397 176.119 174.600 0.203 0.000 1.334 333 S CA -0.412 57.957 58.200 0.281 0.000 1.015 333 S CB 0.479 63.866 63.200 0.311 0.000 0.912 333 S HN 1.308 nan 8.310 nan 0.000 0.541 334 A N 1.453 124.372 122.820 0.164 0.000 1.940 334 A HA -0.130 4.190 4.320 0.000 0.000 0.219 334 A C 1.624 179.287 177.584 0.131 0.000 1.176 334 A CA 1.819 53.937 52.037 0.135 0.000 0.631 334 A CB -1.299 17.767 19.000 0.110 0.000 0.814 334 A HN 1.013 nan 8.150 nan 0.000 0.446 335 D N -2.140 118.340 120.400 0.134 0.000 2.363 335 D HA 0.277 4.917 4.640 0.000 0.000 0.226 335 D C 1.187 177.566 176.300 0.131 0.000 1.020 335 D CA 0.860 54.932 54.000 0.120 0.000 0.892 335 D CB -0.699 40.166 40.800 0.109 0.000 0.900 335 D HN 0.723 nan 8.370 nan 0.000 0.531 336 G N 0.269 109.163 108.800 0.158 0.000 2.168 336 G HA2 -0.401 3.559 3.960 0.000 0.000 0.257 336 G HA3 -0.401 3.559 3.960 0.000 0.000 0.257 336 G C 1.126 176.125 174.900 0.165 0.000 0.997 336 G CA 0.760 45.962 45.100 0.170 0.000 0.708 336 G HN 0.360 nan 8.290 nan 0.000 0.520 337 K N -0.384 120.111 120.400 0.157 0.000 2.334 337 K HA 0.275 4.595 4.320 0.000 0.000 0.195 337 K C 1.087 177.781 176.600 0.156 0.000 1.045 337 K CA 1.149 57.519 56.287 0.138 0.000 1.004 337 K CB 0.495 33.060 32.500 0.108 0.000 0.837 337 K HN 0.386 nan 8.250 nan 0.000 0.510 338 T N 0.298 114.965 114.554 0.188 0.000 2.893 338 T HA 0.540 4.890 4.350 0.000 0.000 0.291 338 T C -1.508 173.331 174.700 0.230 0.000 1.028 338 T CA -0.705 61.494 62.100 0.165 0.000 0.995 338 T CB 1.851 70.789 68.868 0.116 0.000 1.051 338 T HN -0.126 nan 8.240 nan 0.000 0.470 339 L N 2.786 124.125 121.223 0.194 0.000 2.362 339 L HA 0.753 5.093 4.340 0.000 0.000 0.275 339 L C -1.841 175.141 176.870 0.187 0.000 0.998 339 L CA -0.600 54.424 54.840 0.307 0.000 0.820 339 L CB 0.800 43.105 42.059 0.410 0.000 1.270 339 L HN 0.538 nan 8.230 nan 0.000 0.415 340 F N 2.731 122.886 119.950 0.342 0.000 2.443 340 F HA 0.723 5.250 4.527 0.000 0.000 0.335 340 F C 0.279 176.290 175.800 0.351 0.000 1.104 340 F CA -0.328 57.871 58.000 0.332 0.000 1.013 340 F CB 2.182 41.318 39.000 0.226 0.000 1.136 340 F HN 0.537 nan 8.300 nan 0.000 0.470 341 S N 1.614 117.660 115.700 0.577 0.000 2.538 341 S HA 0.947 5.417 4.470 0.000 0.000 0.288 341 S C -0.942 173.953 174.600 0.491 0.000 1.108 341 S CA -0.815 57.684 58.200 0.499 0.000 0.971 341 S CB 1.743 65.329 63.200 0.644 0.000 1.041 341 S HN 0.892 nan 8.310 nan 0.000 0.483 342 A N 2.007 124.994 122.820 0.278 0.000 2.356 342 A HA 0.895 5.215 4.320 0.000 0.000 0.323 342 A C -0.716 176.912 177.584 0.073 0.000 1.119 342 A CA -0.716 51.469 52.037 0.247 0.000 0.790 342 A CB 1.069 20.166 19.000 0.163 0.000 1.273 342 A HN 0.997 nan 8.150 nan 0.000 0.452 343 D N -0.681 119.791 120.400 0.120 0.000 2.585 343 D HA 0.572 5.212 4.640 0.000 0.000 0.254 343 D C 0.650 176.918 176.300 -0.054 0.000 1.067 343 D CA 0.035 54.041 54.000 0.009 0.000 1.090 343 D CB 1.107 41.992 40.800 0.141 0.000 1.408 343 D HN 0.475 nan 8.370 nan 0.000 0.554 344 A N -0.864 121.905 122.820 -0.086 0.000 2.216 344 A HA -0.070 4.250 4.320 0.000 0.000 0.214 344 A C 1.106 178.590 177.584 -0.166 0.000 1.160 344 A CA 0.874 52.807 52.037 -0.173 0.000 0.725 344 A CB -0.600 18.314 19.000 -0.144 0.000 0.784 344 A HN 0.568 nan 8.150 nan 0.000 0.472 345 E N -1.692 118.435 120.200 -0.122 0.000 2.558 345 E HA 0.314 4.664 4.350 0.000 0.000 0.205 345 E C 0.909 177.287 176.600 -0.371 0.000 1.006 345 E CA 0.191 56.473 56.400 -0.197 0.000 0.961 345 E CB 0.242 29.866 29.700 -0.126 0.000 1.044 345 E HN 0.644 nan 8.360 nan 0.000 0.465 346 G N 1.721 110.381 108.800 -0.233 0.000 2.176 346 G HA2 -0.270 3.690 3.960 0.000 0.000 0.253 346 G HA3 -0.270 3.690 3.960 0.000 0.000 0.253 346 G C -0.028 174.823 174.900 -0.082 0.000 0.979 346 G CA 0.177 45.193 45.100 -0.141 0.000 0.641 346 G HN 0.459 nan 8.290 nan 0.000 0.530 347 H N -0.401 118.763 119.070 0.156 0.000 2.562 347 H HA 0.689 5.245 4.556 0.000 0.000 0.352 347 H C 0.501 175.977 175.328 0.247 0.000 1.125 347 H CA -0.023 56.133 56.048 0.181 0.000 1.379 347 H CB 1.173 31.042 29.762 0.179 0.000 1.464 347 H HN 0.263 nan 8.280 nan 0.000 0.563 348 I N 2.217 122.983 120.570 0.326 0.000 2.582 348 I HA 0.231 4.401 4.170 0.000 0.000 0.292 348 I C -0.642 175.563 176.117 0.146 0.000 1.066 348 I CA -0.768 60.713 61.300 0.302 0.000 1.053 348 I CB 1.754 39.917 38.000 0.273 0.000 1.241 348 I HN 0.642 nan 8.210 nan 0.000 0.421 349 N N 2.862 121.634 118.700 0.120 0.000 2.265 349 N HA 0.411 5.151 4.740 0.000 0.000 0.300 349 N C -1.287 174.085 175.510 -0.230 0.000 1.148 349 N CA -0.532 52.398 53.050 -0.200 0.000 0.772 349 N CB 2.495 40.687 38.487 -0.492 0.000 1.434 349 N HN 0.433 nan 8.380 nan 0.000 0.481 350 S N 0.387 115.776 115.700 -0.518 0.000 2.509 350 S HA 0.691 5.161 4.470 0.000 0.000 0.297 350 S C -1.660 172.576 174.600 -0.606 0.000 1.118 350 S CA -0.629 57.194 58.200 -0.629 0.000 1.074 350 S CB 0.472 63.315 63.200 -0.595 0.000 1.038 350 S HN 0.419 nan 8.310 nan 0.000 0.498 351 W N 1.775 122.928 121.300 -0.246 0.000 2.883 351 W HA 0.349 5.009 4.660 0.000 0.000 0.335 351 W C -0.898 175.570 176.519 -0.085 0.000 1.083 351 W CA -0.808 56.456 57.345 -0.135 0.000 1.233 351 W CB 0.945 30.431 29.460 0.044 0.000 1.412 351 W HN 0.613 nan 8.180 nan 0.000 0.490 352 D N 2.641 123.098 120.400 0.094 0.000 2.339 352 D HA 0.220 4.860 4.640 0.000 0.000 0.241 352 D C 1.023 177.418 176.300 0.159 0.000 1.183 352 D CA 0.031 54.079 54.000 0.080 0.000 0.859 352 D CB 0.796 41.599 40.800 0.006 0.000 1.067 352 D HN 0.420 nan 8.370 nan 0.000 0.484 353 I N 2.408 123.116 120.570 0.231 0.000 2.264 353 I HA -0.291 3.879 4.170 0.000 0.000 0.248 353 I C 2.229 178.409 176.117 0.104 0.000 1.111 353 I CA 1.215 62.672 61.300 0.262 0.000 1.382 353 I CB -0.286 37.857 38.000 0.238 0.000 1.060 353 I HN 0.479 nan 8.210 nan 0.000 0.418 354 S N -0.808 114.927 115.700 0.060 0.000 2.461 354 S HA -0.091 4.379 4.470 0.000 0.000 0.228 354 S C 1.752 176.351 174.600 -0.001 0.000 1.005 354 S CA 1.152 59.357 58.200 0.009 0.000 0.942 354 S CB -0.538 62.671 63.200 0.015 0.000 0.776 354 S HN 0.601 nan 8.310 nan 0.000 0.514 355 T N -4.170 110.387 114.554 0.005 0.000 2.964 355 T HA 0.553 4.903 4.350 0.000 0.000 0.249 355 T C 1.643 176.301 174.700 -0.069 0.000 1.000 355 T CA 0.709 62.792 62.100 -0.028 0.000 0.992 355 T CB 0.049 68.892 68.868 -0.042 0.000 1.087 355 T HN 1.134 nan 8.240 nan 0.000 0.489 356 G N 1.788 110.490 108.800 -0.163 0.000 2.175 356 G HA2 -0.192 3.768 3.960 0.000 0.000 0.244 356 G HA3 -0.192 3.768 3.960 0.000 0.000 0.244 356 G C 0.058 174.756 174.900 -0.337 0.000 0.982 356 G CA -0.046 44.704 45.100 -0.583 0.000 0.641 356 G HN 0.672 nan 8.290 nan 0.000 0.527 357 I N 2.621 123.084 120.570 -0.178 0.000 2.668 357 I HA 0.313 4.483 4.170 0.000 0.000 0.285 357 I C 1.215 177.217 176.117 -0.193 0.000 1.168 357 I CA 0.753 61.964 61.300 -0.148 0.000 1.424 357 I CB 0.837 38.769 38.000 -0.113 0.000 1.377 357 I HN 0.399 nan 8.210 nan 0.000 0.560 358 S N 5.649 121.183 115.700 -0.276 0.000 2.638 358 S HA 0.515 4.985 4.470 0.000 0.000 0.298 358 S C -0.618 173.755 174.600 -0.378 0.000 1.111 358 S CA -0.917 56.945 58.200 -0.563 0.000 1.027 358 S CB 2.161 64.802 63.200 -0.931 0.000 1.064 358 S HN 0.753 nan 8.310 nan 0.000 0.525 359 N N 0.005 118.333 118.700 -0.619 0.000 2.425 359 N HA 0.318 5.058 4.740 0.000 0.000 0.289 359 N C -1.497 173.528 175.510 -0.808 0.000 1.074 359 N CA -0.556 52.066 53.050 -0.713 0.000 0.905 359 N CB 1.437 39.653 38.487 -0.452 0.000 1.586 359 N HN 0.612 nan 8.380 nan 0.000 0.490 360 R N 3.212 123.023 120.500 -1.147 0.000 2.265 360 R HA 0.300 4.640 4.340 0.000 0.000 0.314 360 R C -1.096 175.017 176.300 -0.312 0.000 1.053 360 R CA -0.267 55.444 56.100 -0.648 0.000 0.931 360 R CB 0.719 30.648 30.300 -0.619 0.000 1.024 360 R HN 0.229 nan 8.270 nan 0.000 0.457 361 V N 6.578 126.429 119.914 -0.104 0.000 2.529 361 V HA 0.203 4.323 4.120 0.000 0.000 0.292 361 V C -0.287 175.890 176.094 0.138 0.000 1.028 361 V CA 0.556 62.869 62.300 0.020 0.000 1.074 361 V CB -0.306 31.565 31.823 0.079 0.000 0.958 361 V HN 0.676 nan 8.190 nan 0.000 0.481 362 F N 7.399 127.313 119.950 -0.061 0.000 2.588 362 F HA 0.669 5.196 4.527 0.000 0.000 0.314 362 F C -2.248 173.534 175.800 -0.029 0.000 1.134 362 F CA -1.898 56.084 58.000 -0.030 0.000 0.961 362 F CB 1.975 40.953 39.000 -0.035 0.000 1.239 362 F HN 0.376 nan 8.300 nan 0.000 0.448 363 P HA 0.130 nan 4.420 nan 0.000 0.272 363 P C -1.136 175.930 177.300 -0.390 0.000 1.254 363 P CA -0.145 62.347 63.100 -1.013 0.000 0.795 363 P CB 0.567 31.820 31.700 -0.746 0.000 1.022 364 D N -0.221 120.003 120.400 -0.293 0.000 2.383 364 D HA 0.024 4.664 4.640 0.000 0.000 0.252 364 D C 1.388 177.612 176.300 -0.126 0.000 1.166 364 D CA -0.124 53.840 54.000 -0.060 0.000 0.879 364 D CB 1.086 41.910 40.800 0.039 0.000 1.164 364 D HN -0.083 nan 8.370 nan 0.000 0.462 365 V N 3.281 123.134 119.914 -0.102 0.000 2.358 365 V HA -0.137 3.983 4.120 0.000 0.000 0.246 365 V C 0.929 176.736 176.094 -0.479 0.000 1.047 365 V CA 1.301 63.448 62.300 -0.255 0.000 1.035 365 V CB -0.304 31.415 31.823 -0.173 0.000 0.658 365 V HN 0.561 nan 8.190 nan 0.000 0.452 366 H N -2.164 116.875 119.070 -0.052 0.000 2.865 366 H HA 0.624 5.180 4.556 0.000 0.000 0.372 366 H C 0.432 175.711 175.328 -0.082 0.000 1.173 366 H CA 0.033 56.042 56.048 -0.065 0.000 1.147 366 H CB 2.219 31.952 29.762 -0.048 0.000 1.805 366 H HN 0.067 nan 8.280 nan 0.000 0.553 367 A N 0.991 123.845 122.820 0.057 0.000 2.348 367 A HA 0.187 4.507 4.320 0.000 0.000 0.224 367 A C 0.896 178.471 177.584 -0.014 0.000 1.227 367 A CA 0.580 52.615 52.037 -0.004 0.000 0.885 367 A CB 0.457 19.458 19.000 0.001 0.000 0.933 367 A HN 0.545 nan 8.150 nan 0.000 0.506 368 T N -1.938 112.622 114.554 0.011 0.000 2.618 368 T HA 0.468 4.818 4.350 0.000 0.000 0.286 368 T C -0.465 174.160 174.700 -0.124 0.000 1.027 368 T CA -0.576 61.508 62.100 -0.025 0.000 1.063 368 T CB 0.767 69.677 68.868 0.070 0.000 1.440 368 T HN 0.249 nan 8.240 nan 0.000 0.505 369 M N 2.000 121.451 119.600 -0.249 0.000 2.248 369 M HA 0.286 4.766 4.480 0.000 0.000 0.343 369 M C -0.867 175.160 176.300 -0.457 0.000 1.243 369 M CA 0.566 55.554 55.300 -0.519 0.000 1.025 369 M CB -0.010 31.864 32.600 -1.210 0.000 1.759 369 M HN 0.397 nan 8.290 nan 0.000 0.452 370 I N 4.984 125.332 120.570 -0.371 0.000 2.339 370 I HA 0.168 4.338 4.170 0.000 0.000 0.290 370 I C 0.907 176.882 176.117 -0.236 0.000 0.994 370 I CA -0.352 60.782 61.300 -0.277 0.000 1.191 370 I CB 1.587 39.511 38.000 -0.126 0.000 1.343 370 I HN 0.784 nan 8.210 nan 0.000 0.458 371 T N 0.826 115.279 114.554 -0.167 0.000 3.054 371 T HA 0.433 4.783 4.350 0.000 0.000 0.255 371 T C 0.475 175.170 174.700 -0.008 0.000 1.035 371 T CA -0.379 61.674 62.100 -0.079 0.000 0.941 371 T CB 0.396 69.275 68.868 0.018 0.000 1.026 371 T HN 0.774 nan 8.240 nan 0.000 0.533 372 G N 1.421 110.220 108.800 -0.002 0.000 2.473 372 G HA2 0.515 4.475 3.960 0.000 0.000 0.298 372 G HA3 0.515 4.475 3.960 0.000 0.000 0.298 372 G C -1.753 173.191 174.900 0.073 0.000 1.575 372 G CA -0.941 44.187 45.100 0.046 0.000 0.846 372 G HN 0.774 nan 8.290 nan 0.000 0.585 373 I N -1.844 118.785 120.570 0.098 0.000 2.752 373 I HA 0.871 5.041 4.170 0.000 0.000 0.295 373 I C -1.537 174.651 176.117 0.119 0.000 1.219 373 I CA -1.200 60.173 61.300 0.121 0.000 1.030 373 I CB 2.742 40.825 38.000 0.138 0.000 1.259 373 I HN 0.260 nan 8.210 nan 0.000 0.423 374 K N 3.660 124.131 120.400 0.119 0.000 2.525 374 K HA 0.443 4.763 4.320 0.000 0.000 0.254 374 K C -0.705 175.943 176.600 0.081 0.000 0.934 374 K CA -0.496 55.847 56.287 0.094 0.000 0.802 374 K CB 2.464 34.995 32.500 0.052 0.000 1.295 374 K HN 0.955 nan 8.250 nan 0.000 0.433 375 T N -1.326 113.256 114.554 0.047 0.000 2.874 375 T HA 0.598 4.948 4.350 0.000 0.000 0.281 375 T C 0.452 175.194 174.700 0.070 0.000 0.994 375 T CA -0.391 61.717 62.100 0.013 0.000 1.015 375 T CB 1.071 69.947 68.868 0.013 0.000 1.028 375 T HN 0.578 nan 8.240 nan 0.000 0.523 376 T N -2.019 112.591 114.554 0.093 0.000 2.916 376 T HA 0.455 4.805 4.350 0.000 0.000 0.292 376 T C 1.273 176.029 174.700 0.092 0.000 1.055 376 T CA -0.297 61.861 62.100 0.096 0.000 1.009 376 T CB 1.459 70.423 68.868 0.160 0.000 1.118 376 T HN 0.821 nan 8.240 nan 0.000 0.497 377 S N 0.201 115.950 115.700 0.081 0.000 2.571 377 S HA -0.130 4.340 4.470 0.000 0.000 0.245 377 S C 1.200 175.848 174.600 0.080 0.000 0.976 377 S CA 0.801 59.049 58.200 0.079 0.000 0.954 377 S CB -0.793 62.447 63.200 0.066 0.000 0.756 377 S HN 0.941 nan 8.310 nan 0.000 0.535 378 K N -0.411 120.041 120.400 0.087 0.000 2.387 378 K HA 0.498 4.818 4.320 0.000 0.000 0.203 378 K C 1.185 177.833 176.600 0.079 0.000 1.030 378 K CA 0.240 56.575 56.287 0.081 0.000 1.099 378 K CB -0.071 32.480 32.500 0.083 0.000 0.863 378 K HN 0.386 nan 8.250 nan 0.000 0.529 379 G N 1.110 109.959 108.800 0.082 0.000 2.176 379 G HA2 -0.200 3.760 3.960 0.000 0.000 0.253 379 G HA3 -0.200 3.760 3.960 0.000 0.000 0.253 379 G C -0.513 174.405 174.900 0.030 0.000 0.979 379 G CA 0.230 45.371 45.100 0.069 0.000 0.641 379 G HN 0.479 nan 8.290 nan 0.000 0.530 380 D N -0.367 120.065 120.400 0.054 0.000 2.348 380 D HA 0.590 5.230 4.640 0.000 0.000 0.249 380 D C 0.002 176.307 176.300 0.008 0.000 1.110 380 D CA -0.053 53.960 54.000 0.022 0.000 0.967 380 D CB 2.003 42.840 40.800 0.062 0.000 1.139 380 D HN 0.217 nan 8.370 nan 0.000 0.466 381 L N 1.479 122.664 121.223 -0.065 0.000 2.404 381 L HA 0.360 4.700 4.340 0.000 0.000 0.272 381 L C -1.455 175.426 176.870 0.020 0.000 0.980 381 L CA -0.497 54.309 54.840 -0.057 0.000 0.836 381 L CB 0.969 42.865 42.059 -0.271 0.000 1.238 381 L HN 0.105 nan 8.230 nan 0.000 0.408 382 F N 2.427 122.350 119.950 -0.045 0.000 2.379 382 F HA 0.764 5.291 4.527 0.000 0.000 0.332 382 F C 0.810 176.615 175.800 0.009 0.000 1.096 382 F CA -0.140 57.850 58.000 -0.017 0.000 1.105 382 F CB 1.963 40.961 39.000 -0.003 0.000 1.189 382 F HN 0.553 nan 8.300 nan 0.000 0.515 383 T N -0.199 114.462 114.554 0.179 0.000 2.894 383 T HA 0.761 5.111 4.350 0.000 0.000 0.309 383 T C -1.167 173.626 174.700 0.155 0.000 1.208 383 T CA -0.875 61.331 62.100 0.177 0.000 1.016 383 T CB 1.277 70.290 68.868 0.242 0.000 1.192 383 T HN 0.702 nan 8.240 nan 0.000 0.491 384 V N -1.013 118.927 119.914 0.044 0.000 2.876 384 V HA 0.992 5.112 4.120 0.000 0.000 0.312 384 V C -0.272 175.682 176.094 -0.232 0.000 1.085 384 V CA -0.595 61.689 62.300 -0.027 0.000 0.945 384 V CB 1.290 33.133 31.823 0.034 0.000 1.017 384 V HN 1.354 nan 8.190 nan 0.000 0.428 385 S N 1.949 117.487 115.700 -0.271 0.000 2.638 385 S HA 0.575 5.045 4.470 0.000 0.000 0.274 385 S C -0.737 173.904 174.600 0.069 0.000 1.157 385 S CA -0.474 57.535 58.200 -0.318 0.000 0.826 385 S CB 1.785 64.448 63.200 -0.895 0.000 1.139 385 S HN 0.807 nan 8.310 nan 0.000 0.474 386 W N 1.992 123.227 121.300 -0.108 0.000 2.848 386 W HA 0.122 4.782 4.660 0.000 0.000 0.241 386 W C 1.094 177.608 176.519 -0.009 0.000 1.289 386 W CA 0.543 57.858 57.345 -0.049 0.000 1.396 386 W CB -0.789 28.643 29.460 -0.046 0.000 1.138 386 W HN 0.823 nan 8.180 nan 0.000 0.677 387 D N -1.226 119.309 120.400 0.225 0.000 2.325 387 D HA -0.070 4.570 4.640 0.000 0.000 0.234 387 D C -0.062 176.401 176.300 0.272 0.000 1.122 387 D CA 0.254 54.382 54.000 0.214 0.000 0.850 387 D CB -0.647 40.272 40.800 0.198 0.000 0.921 387 D HN -0.104 nan 8.370 nan 0.000 0.513 388 D N 0.285 120.798 120.400 0.187 0.000 2.708 388 D HA -0.205 4.435 4.640 0.000 0.000 0.236 388 D C -0.783 175.540 176.300 0.038 0.000 1.146 388 D CA 0.796 54.854 54.000 0.098 0.000 0.662 388 D CB -1.598 39.222 40.800 0.033 0.000 1.059 388 D HN 0.594 nan 8.370 nan 0.000 0.428 389 H N -0.757 118.354 119.070 0.069 0.000 2.768 389 H HA 0.570 5.126 4.556 0.000 0.000 0.371 389 H C -0.265 175.116 175.328 0.088 0.000 1.151 389 H CA -0.865 55.231 56.048 0.081 0.000 1.165 389 H CB 2.083 31.924 29.762 0.132 0.000 1.722 389 H HN 0.036 nan 8.280 nan 0.000 0.543 390 L N 3.591 124.875 121.223 0.102 0.000 2.319 390 L HA 0.396 4.736 4.340 0.000 0.000 0.281 390 L C -0.915 175.946 176.870 -0.015 0.000 1.005 390 L CA -0.496 54.362 54.840 0.030 0.000 0.828 390 L CB 0.455 42.462 42.059 -0.087 0.000 1.227 390 L HN 0.446 nan 8.230 nan 0.000 0.415 391 K N 4.054 124.472 120.400 0.030 0.000 2.281 391 K HA 0.677 4.997 4.320 0.000 0.000 0.242 391 K C -1.393 175.078 176.600 -0.214 0.000 0.971 391 K CA -0.962 55.273 56.287 -0.086 0.000 0.834 391 K CB 2.847 35.288 32.500 -0.097 0.000 1.181 391 K HN 0.316 nan 8.250 nan 0.000 0.435 392 V N 2.334 122.063 119.914 -0.308 0.000 2.380 392 V HA 0.156 4.276 4.120 0.000 0.000 0.286 392 V C -0.416 175.501 176.094 -0.295 0.000 1.015 392 V CA -0.995 61.012 62.300 -0.488 0.000 0.834 392 V CB 1.320 32.752 31.823 -0.652 0.000 1.009 392 V HN 0.596 nan 8.190 nan 0.000 0.428 393 V N 4.871 124.645 119.914 -0.233 0.000 2.432 393 V HA 0.686 4.806 4.120 0.000 0.000 0.275 393 V C -2.203 173.815 176.094 -0.125 0.000 1.043 393 V CA -1.716 60.496 62.300 -0.147 0.000 0.925 393 V CB 1.017 32.780 31.823 -0.100 0.000 0.985 393 V HN 0.647 nan 8.190 nan 0.000 0.466 394 P HA 0.517 nan 4.420 nan 0.000 0.284 394 P C 0.310 177.599 177.300 -0.019 0.000 1.292 394 P CA -0.331 62.739 63.100 -0.050 0.000 0.800 394 P CB 1.604 33.278 31.700 -0.043 0.000 1.188 395 A N -0.266 122.555 122.820 0.002 0.000 2.169 395 A HA 0.228 4.549 4.320 0.000 0.000 0.210 395 A C 2.127 179.723 177.584 0.021 0.000 1.168 395 A CA 1.171 53.221 52.037 0.022 0.000 0.813 395 A CB -1.616 17.406 19.000 0.036 0.000 0.861 395 A HN 0.575 nan 8.150 nan 0.000 0.481 396 G N 0.698 109.505 108.800 0.010 0.000 2.649 396 G HA2 -0.219 3.741 3.960 0.000 0.000 0.220 396 G HA3 -0.219 3.741 3.960 0.000 0.000 0.220 396 G C 1.585 176.490 174.900 0.009 0.000 1.189 396 G CA 1.542 46.647 45.100 0.009 0.000 0.777 396 G HN 0.707 nan 8.290 nan 0.000 0.602 397 G N -0.168 108.635 108.800 0.006 0.000 2.459 397 G HA2 0.000 3.960 3.960 0.000 0.000 0.217 397 G HA3 0.000 3.960 3.960 0.000 0.000 0.217 397 G C 1.738 176.644 174.900 0.009 0.000 1.183 397 G CA 2.471 47.575 45.100 0.006 0.000 0.776 397 G HN 1.202 nan 8.290 nan 0.000 0.552 398 S N -3.636 112.071 115.700 0.013 0.000 2.391 398 S HA 0.425 4.895 4.470 0.000 0.000 0.275 398 S C 1.225 175.837 174.600 0.019 0.000 1.032 398 S CA 0.736 58.941 58.200 0.009 0.000 1.421 398 S CB 0.669 63.867 63.200 -0.005 0.000 1.176 398 S HN 1.225 nan 8.310 nan 0.000 0.615 399 G N 1.429 110.253 108.800 0.041 0.000 4.137 399 G HA2 0.296 4.256 3.960 0.000 0.000 0.194 399 G HA3 0.296 4.256 3.960 0.000 0.000 0.194 399 G C -0.487 174.482 174.900 0.114 0.000 0.891 399 G CA 0.433 45.579 45.100 0.077 0.000 0.946 399 G HN 1.299 nan 8.290 nan 0.000 0.332 400 V N -0.837 119.143 119.914 0.109 0.000 2.524 400 V HA 0.768 4.888 4.120 0.000 0.000 0.297 400 V C -0.734 175.386 176.094 0.043 0.000 1.035 400 V CA -0.257 62.098 62.300 0.092 0.000 0.867 400 V CB 0.859 32.781 31.823 0.165 0.000 1.004 400 V HN 0.632 nan 8.190 nan 0.000 0.426 401 D N 2.702 123.108 120.400 0.010 0.000 2.453 401 D HA 0.622 5.262 4.640 0.000 0.000 0.223 401 D C 1.090 177.368 176.300 -0.036 0.000 1.183 401 D CA 0.381 54.375 54.000 -0.011 0.000 0.933 401 D CB 1.175 41.967 40.800 -0.015 0.000 1.038 401 D HN 1.382 nan 8.370 nan 0.000 0.513 402 S N -0.038 115.637 115.700 -0.041 0.000 2.593 402 S HA 0.359 4.829 4.470 0.000 0.000 0.217 402 S C 2.394 176.932 174.600 -0.102 0.000 0.966 402 S CA 1.179 59.331 58.200 -0.079 0.000 0.914 402 S CB -0.370 62.783 63.200 -0.079 0.000 0.776 402 S HN 0.882 nan 8.310 nan 0.000 0.523 403 S N 0.427 116.084 115.700 -0.072 0.000 2.369 403 S HA 0.274 4.744 4.470 0.000 0.000 0.225 403 S C 1.173 175.723 174.600 -0.082 0.000 1.043 403 S CA 2.172 60.330 58.200 -0.070 0.000 1.074 403 S CB -0.523 62.653 63.200 -0.039 0.000 0.962 403 S HN 1.402 nan 8.310 nan 0.000 0.433 404 K N -0.796 119.561 120.400 -0.072 0.000 2.579 404 K HA 0.800 5.120 4.320 0.000 0.000 0.257 404 K C -0.817 175.741 176.600 -0.070 0.000 0.950 404 K CA 0.003 56.245 56.287 -0.074 0.000 0.862 404 K CB 0.439 32.905 32.500 -0.057 0.000 1.317 404 K HN 1.908 nan 8.250 nan 0.000 0.436 405 A N 0.165 122.936 122.820 -0.082 0.000 2.566 405 A HA 0.803 5.124 4.320 0.000 0.000 0.290 405 A C -0.469 177.067 177.584 -0.080 0.000 1.071 405 A CA 0.062 52.051 52.037 -0.079 0.000 0.658 405 A CB 0.774 19.715 19.000 -0.098 0.000 1.285 405 A HN 2.082 nan 8.150 nan 0.000 0.427 406 V N 0.924 120.799 119.914 -0.066 0.000 2.555 406 V HA 0.373 4.493 4.120 0.000 0.000 0.299 406 V C 0.505 176.566 176.094 -0.056 0.000 1.012 406 V CA 1.063 63.337 62.300 -0.043 0.000 1.180 406 V CB -0.089 31.725 31.823 -0.014 0.000 0.887 406 V HN 2.042 nan 8.190 nan 0.000 0.476 407 A N 5.617 128.434 122.820 -0.004 0.000 2.318 407 A HA 0.828 5.148 4.320 0.000 0.000 0.324 407 A C -0.409 177.256 177.584 0.135 0.000 1.170 407 A CA -0.856 51.228 52.037 0.078 0.000 0.810 407 A CB 0.894 19.932 19.000 0.062 0.000 1.198 407 A HN 0.977 nan 8.150 nan 0.000 0.484 408 N N 1.321 120.084 118.700 0.105 0.000 2.399 408 N HA 0.372 5.112 4.740 0.000 0.000 0.284 408 N C -0.817 174.529 175.510 -0.272 0.000 1.025 408 N CA -0.686 52.344 53.050 -0.033 0.000 0.885 408 N CB 1.996 40.456 38.487 -0.045 0.000 1.339 408 N HN 0.695 nan 8.380 nan 0.000 0.487 409 K N 2.231 122.391 120.400 -0.400 0.000 2.326 409 K HA 0.307 4.627 4.320 0.000 0.000 0.275 409 K C -0.795 175.618 176.600 -0.311 0.000 1.018 409 K CA -0.171 55.749 56.287 -0.612 0.000 0.962 409 K CB 0.563 32.826 32.500 -0.395 0.000 0.953 409 K HN 0.459 nan 8.250 nan 0.000 0.475 410 L N 2.463 123.521 121.223 -0.276 0.000 2.334 410 L HA 0.227 4.567 4.340 0.000 0.000 0.272 410 L C 1.126 177.880 176.870 -0.193 0.000 1.020 410 L CA -0.571 54.158 54.840 -0.185 0.000 0.812 410 L CB 1.970 43.960 42.059 -0.114 0.000 1.264 410 L HN 0.744 nan 8.230 nan 0.000 0.439 411 S N -0.245 115.283 115.700 -0.288 0.000 2.453 411 S HA -0.016 4.455 4.470 0.000 0.000 0.231 411 S C 0.478 174.976 174.600 -0.170 0.000 1.005 411 S CA 0.613 58.606 58.200 -0.345 0.000 0.949 411 S CB -0.027 62.712 63.200 -0.768 0.000 0.774 411 S HN 0.796 nan 8.310 nan 0.000 0.510 412 S N -0.136 115.515 115.700 -0.082 0.000 2.607 412 S HA 0.439 4.909 4.470 0.000 0.000 0.273 412 S C -1.021 173.618 174.600 0.064 0.000 1.148 412 S CA -0.941 57.317 58.200 0.097 0.000 0.833 412 S CB 1.422 64.817 63.200 0.325 0.000 1.130 412 S HN 0.198 nan 8.310 nan 0.000 0.470 413 Q N 1.857 121.689 119.800 0.054 0.000 2.263 413 Q HA 0.210 4.550 4.340 0.000 0.000 0.289 413 Q C -2.221 173.834 176.000 0.092 0.000 1.061 413 Q CA -1.332 54.486 55.803 0.026 0.000 0.927 413 Q CB 0.382 29.050 28.738 -0.117 0.000 1.154 413 Q HN 0.432 nan 8.270 nan 0.000 0.378 414 P HA 0.058 nan 4.420 nan 0.000 0.287 414 P C -0.409 176.995 177.300 0.174 0.000 1.281 414 P CA 0.132 63.305 63.100 0.123 0.000 0.781 414 P CB 0.946 32.701 31.700 0.093 0.000 0.903 415 L N 1.805 123.123 121.223 0.159 0.000 2.575 415 L HA 0.399 4.739 4.340 0.000 0.000 0.228 415 L C 1.265 178.215 176.870 0.133 0.000 1.075 415 L CA 0.429 55.375 54.840 0.177 0.000 0.867 415 L CB 0.196 42.359 42.059 0.173 0.000 1.097 415 L HN 0.504 nan 8.230 nan 0.000 0.485 416 G N 0.025 108.893 108.800 0.114 0.000 2.692 416 G HA2 0.583 4.543 3.960 0.000 0.000 0.291 416 G HA3 0.583 4.543 3.960 0.000 0.000 0.291 416 G C -2.307 172.648 174.900 0.093 0.000 1.423 416 G CA -0.310 44.850 45.100 0.099 0.000 0.843 416 G HN -0.171 nan 8.290 nan 0.000 0.486 417 L N 0.379 121.656 121.223 0.089 0.000 2.455 417 L HA 0.928 5.268 4.340 0.000 0.000 0.264 417 L C -0.516 176.404 176.870 0.083 0.000 0.968 417 L CA -0.535 54.356 54.840 0.084 0.000 0.827 417 L CB 2.051 44.161 42.059 0.085 0.000 1.317 417 L HN 1.236 nan 8.230 nan 0.000 0.407 418 A N 4.011 126.872 122.820 0.069 0.000 2.449 418 A HA 0.908 5.228 4.320 0.000 0.000 0.302 418 A C -1.751 175.827 177.584 -0.010 0.000 1.048 418 A CA -0.529 51.547 52.037 0.064 0.000 0.708 418 A CB 1.934 21.003 19.000 0.115 0.000 1.274 418 A HN 0.641 nan 8.150 nan 0.000 0.410 419 V N 1.384 121.263 119.914 -0.058 0.000 2.888 419 V HA 0.583 4.703 4.120 0.000 0.000 0.309 419 V C 0.446 176.469 176.094 -0.118 0.000 1.114 419 V CA -0.452 61.728 62.300 -0.198 0.000 0.940 419 V CB 2.122 33.675 31.823 -0.450 0.000 1.021 419 V HN 1.214 nan 8.190 nan 0.000 0.426 420 S N 2.615 118.244 115.700 -0.119 0.000 2.585 420 S HA 0.511 4.981 4.470 0.000 0.000 0.273 420 S C 1.422 175.991 174.600 -0.051 0.000 1.339 420 S CA 0.154 58.322 58.200 -0.054 0.000 1.028 420 S CB 1.481 64.659 63.200 -0.037 0.000 0.906 420 S HN 1.429 nan 8.310 nan 0.000 0.528 421 A N 2.059 124.875 122.820 -0.007 0.000 1.884 421 A HA -0.231 4.089 4.320 0.000 0.000 0.219 421 A C 1.721 179.316 177.584 0.019 0.000 1.197 421 A CA 2.127 54.174 52.037 0.016 0.000 0.637 421 A CB -1.476 17.543 19.000 0.031 0.000 0.827 421 A HN 1.013 nan 8.150 nan 0.000 0.450 422 D N -2.076 118.334 120.400 0.018 0.000 2.371 422 D HA 0.253 4.893 4.640 0.000 0.000 0.221 422 D C 1.242 177.573 176.300 0.052 0.000 0.986 422 D CA 1.127 55.149 54.000 0.036 0.000 0.899 422 D CB -0.787 40.030 40.800 0.029 0.000 0.902 422 D HN 1.026 nan 8.370 nan 0.000 0.530 423 G N 0.437 109.239 108.800 0.003 0.000 2.184 423 G HA2 -0.330 3.630 3.960 0.000 0.000 0.264 423 G HA3 -0.330 3.630 3.960 0.000 0.000 0.264 423 G C 0.762 175.704 174.900 0.069 0.000 0.975 423 G CA 0.412 45.510 45.100 -0.004 0.000 0.642 423 G HN 0.330 nan 8.290 nan 0.000 0.536 424 D N -0.019 120.410 120.400 0.049 0.000 2.178 424 D HA 0.043 4.683 4.640 0.000 0.000 0.201 424 D C 1.401 177.750 176.300 0.081 0.000 0.980 424 D CA 1.144 55.190 54.000 0.076 0.000 0.842 424 D CB 0.282 41.106 40.800 0.041 0.000 0.948 424 D HN 0.589 nan 8.370 nan 0.000 0.472 425 I N -0.130 120.452 120.570 0.020 0.000 2.582 425 I HA 0.498 4.668 4.170 0.000 0.000 0.292 425 I C -0.822 175.274 176.117 -0.035 0.000 1.066 425 I CA -0.931 60.384 61.300 0.025 0.000 1.053 425 I CB 2.423 40.433 38.000 0.018 0.000 1.241 425 I HN -0.244 nan 8.210 nan 0.000 0.421 426 A N 5.614 128.460 122.820 0.045 0.000 2.393 426 A HA 0.887 5.207 4.320 0.000 0.000 0.306 426 A C -1.283 176.353 177.584 0.086 0.000 1.050 426 A CA -0.541 51.497 52.037 0.001 0.000 0.724 426 A CB 1.836 20.858 19.000 0.037 0.000 1.248 426 A HN 0.397 nan 8.150 nan 0.000 0.424 427 V N 0.997 120.945 119.914 0.058 0.000 2.588 427 V HA 0.768 4.888 4.120 0.000 0.000 0.304 427 V C 0.184 176.320 176.094 0.071 0.000 1.042 427 V CA -0.330 62.011 62.300 0.069 0.000 0.877 427 V CB 1.665 33.527 31.823 0.065 0.000 0.996 427 V HN 1.374 nan 8.190 nan 0.000 0.425 428 A N 3.351 126.211 122.820 0.067 0.000 2.318 428 A HA 0.883 5.203 4.320 0.000 0.000 0.317 428 A C 0.106 177.729 177.584 0.065 0.000 1.159 428 A CA -0.371 51.708 52.037 0.068 0.000 0.799 428 A CB 1.250 20.286 19.000 0.059 0.000 1.194 428 A HN 1.377 nan 8.150 nan 0.000 0.479 429 A N 1.942 124.811 122.820 0.081 0.000 2.310 429 A HA 0.533 4.853 4.320 0.000 0.000 0.300 429 A C 0.106 177.744 177.584 0.090 0.000 1.269 429 A CA -0.201 51.887 52.037 0.084 0.000 0.909 429 A CB -0.710 18.356 19.000 0.111 0.000 1.144 429 A HN 0.896 nan 8.150 nan 0.000 0.540 430 C N 0.831 120.175 119.300 0.074 0.000 2.505 430 C HA 0.390 4.850 4.460 0.000 0.000 0.358 430 C C 1.524 176.580 174.990 0.110 0.000 1.226 430 C CA -0.344 58.739 59.018 0.109 0.000 1.900 430 C CB 0.622 28.433 27.740 0.118 0.000 2.306 430 C HN 0.958 nan 8.230 nan 0.000 0.512 431 Y N 1.047 121.350 120.300 0.006 0.000 2.207 431 Y HA -0.129 4.421 4.550 -0.000 0.000 0.287 431 Y C 1.981 177.824 175.900 -0.094 0.000 1.156 431 Y CA 1.911 59.991 58.100 -0.033 0.000 1.182 431 Y CB 0.132 38.569 38.460 -0.038 0.000 0.979 431 Y HN 0.547 nan 8.280 nan 0.000 0.521 432 K N -1.052 119.307 120.400 -0.069 0.000 2.477 432 K HA 0.204 4.524 4.320 0.000 0.000 0.208 432 K C -0.844 175.361 176.600 -0.659 0.000 1.117 432 K CA 0.117 56.166 56.287 -0.397 0.000 1.039 432 K CB 0.696 32.983 32.500 -0.354 0.000 0.937 432 K HN 0.318 nan 8.250 nan 0.000 0.570 433 H N -0.955 118.019 119.070 -0.160 0.000 2.990 433 H HA 0.479 5.035 4.556 0.000 0.000 0.343 433 H C -0.872 174.373 175.328 -0.138 0.000 1.270 433 H CA -0.590 55.368 56.048 -0.151 0.000 1.118 433 H CB 1.641 31.348 29.762 -0.092 0.000 1.861 433 H HN -0.174 nan 8.280 nan 0.000 0.544 434 I N 1.401 121.970 120.570 -0.002 0.000 2.382 434 I HA 0.536 4.706 4.170 0.000 0.000 0.285 434 I C -0.366 175.746 176.117 -0.008 0.000 1.007 434 I CA -0.719 60.554 61.300 -0.046 0.000 1.142 434 I CB 1.139 39.044 38.000 -0.158 0.000 1.289 434 I HN 0.640 nan 8.210 nan 0.000 0.453 435 A N 8.193 131.022 122.820 0.015 0.000 2.274 435 A HA 0.771 5.091 4.320 0.000 0.000 0.309 435 A C -0.483 177.128 177.584 0.045 0.000 1.226 435 A CA -0.367 51.683 52.037 0.022 0.000 0.853 435 A CB 0.431 19.442 19.000 0.018 0.000 1.146 435 A HN 0.681 nan 8.150 nan 0.000 0.518 436 I N 1.706 122.306 120.570 0.050 0.000 2.441 436 I HA 0.292 4.462 4.170 0.000 0.000 0.295 436 I C -1.161 175.042 176.117 0.144 0.000 0.994 436 I CA -0.506 60.836 61.300 0.070 0.000 1.144 436 I CB 1.732 39.741 38.000 0.015 0.000 1.314 436 I HN 0.709 nan 8.210 nan 0.000 0.445 437 Y N 5.598 125.906 120.300 0.013 0.000 2.363 437 Y HA 0.620 5.170 4.550 0.000 0.000 0.325 437 Y C -0.092 175.829 175.900 0.035 0.000 0.984 437 Y CA -0.637 57.483 58.100 0.033 0.000 1.248 437 Y CB 1.455 39.988 38.460 0.120 0.000 1.116 437 Y HN 0.643 nan 8.280 nan 0.000 0.470 438 S N 5.482 120.980 115.700 -0.337 0.000 2.745 438 S HA 0.381 4.851 4.470 0.000 0.000 0.283 438 S C -0.289 173.891 174.600 -0.701 0.000 1.170 438 S CA -0.576 57.465 58.200 -0.264 0.000 1.119 438 S CB -0.100 63.029 63.200 -0.118 0.000 1.035 438 S HN 0.978 nan 8.310 nan 0.000 0.483 439 H N 1.509 120.400 119.070 -0.297 0.000 2.591 439 H HA -0.226 4.331 4.556 0.000 0.000 0.325 439 H C 0.987 176.149 175.328 -0.276 0.000 1.096 439 H CA 1.060 56.969 56.048 -0.231 0.000 1.108 439 H CB -1.869 27.829 29.762 -0.106 0.000 1.590 439 H HN 2.211 nan 8.280 nan 0.000 0.399 440 G N -0.949 107.538 108.800 -0.521 0.000 2.490 440 G HA2 -0.202 3.758 3.960 0.000 0.000 0.214 440 G HA3 -0.202 3.758 3.960 0.000 0.000 0.214 440 G C 0.571 175.291 174.900 -0.300 0.000 1.151 440 G CA 1.056 45.976 45.100 -0.301 0.000 0.684 440 G HN 1.354 nan 8.290 nan 0.000 0.518 441 K N 0.509 120.680 120.400 -0.383 0.000 2.378 441 K HA 0.719 5.039 4.320 0.000 0.000 0.288 441 K C -0.004 176.488 176.600 -0.180 0.000 1.057 441 K CA 0.335 56.477 56.287 -0.242 0.000 0.971 441 K CB 0.893 33.238 32.500 -0.258 0.000 0.975 441 K HN 1.485 nan 8.250 nan 0.000 0.475 442 L N 3.020 124.244 121.223 0.001 0.000 2.259 442 L HA 0.385 4.725 4.340 0.000 0.000 0.288 442 L C -0.313 176.570 176.870 0.022 0.000 1.051 442 L CA 0.236 55.151 54.840 0.126 0.000 0.824 442 L CB 1.149 43.305 42.059 0.163 0.000 1.206 442 L HN 0.645 nan 8.230 nan 0.000 0.429 443 T N 4.612 119.169 114.554 0.005 0.000 2.767 443 T HA 0.434 4.784 4.350 0.000 0.000 0.284 443 T C -0.461 174.233 174.700 -0.010 0.000 0.973 443 T CA -0.446 61.643 62.100 -0.018 0.000 0.996 443 T CB 0.745 69.593 68.868 -0.035 0.000 0.927 443 T HN 0.566 nan 8.240 nan 0.000 0.456 444 E N 1.916 122.104 120.200 -0.020 0.000 2.171 444 E HA 0.512 4.862 4.350 0.000 0.000 0.271 444 E C -0.986 175.628 176.600 0.023 0.000 0.916 444 E CA -0.839 55.553 56.400 -0.013 0.000 0.774 444 E CB 2.085 31.735 29.700 -0.084 0.000 1.128 444 E HN 0.260 nan 8.360 nan 0.000 0.403 445 V N 5.082 125.011 119.914 0.026 0.000 2.357 445 V HA 0.284 4.404 4.120 0.000 0.000 0.284 445 V C -2.058 174.029 176.094 -0.011 0.000 1.018 445 V CA -1.964 60.332 62.300 -0.006 0.000 0.841 445 V CB 1.234 33.011 31.823 -0.076 0.000 0.991 445 V HN 0.581 nan 8.190 nan 0.000 0.437 446 P HA 0.354 nan 4.420 nan 0.000 0.271 446 P C -0.668 176.481 177.300 -0.251 0.000 1.218 446 P CA 0.011 62.985 63.100 -0.211 0.000 0.780 446 P CB 1.243 32.837 31.700 -0.176 0.000 0.901 447 I N -1.214 119.117 120.570 -0.398 0.000 2.846 447 I HA 0.441 4.611 4.170 0.000 0.000 0.307 447 I C 1.083 176.937 176.117 -0.438 0.000 1.053 447 I CA -0.962 60.067 61.300 -0.452 0.000 1.050 447 I CB 2.071 39.575 38.000 -0.827 0.000 1.239 447 I HN 0.229 nan 8.210 nan 0.000 0.439 448 S N 1.481 116.996 115.700 -0.308 0.000 2.478 448 S HA 0.085 4.555 4.470 0.000 0.000 0.222 448 S C 0.476 174.981 174.600 -0.159 0.000 1.008 448 S CA -0.049 58.049 58.200 -0.170 0.000 0.928 448 S CB -0.573 62.612 63.200 -0.024 0.000 0.781 448 S HN 0.742 nan 8.310 nan 0.000 0.518 449 Y N 1.121 121.308 120.300 -0.187 0.000 2.565 449 Y HA 0.716 5.266 4.550 0.000 0.000 0.325 449 Y C -0.516 175.237 175.900 -0.244 0.000 1.221 449 Y CA -1.977 56.018 58.100 -0.175 0.000 1.316 449 Y CB -0.028 38.359 38.460 -0.121 0.000 1.404 449 Y HN -0.116 nan 8.280 nan 0.000 0.527 450 N N 0.521 119.141 118.700 -0.134 0.000 2.419 450 N HA 0.401 5.141 4.740 0.000 0.000 0.277 450 N C -1.007 174.526 175.510 0.038 0.000 1.006 450 N CA -0.756 52.111 53.050 -0.305 0.000 0.923 450 N CB 1.374 39.616 38.487 -0.409 0.000 1.140 450 N HN 0.795 nan 8.380 nan 0.000 0.488 451 S N 0.638 116.335 115.700 -0.004 0.000 2.645 451 S HA 0.378 4.848 4.470 0.000 0.000 0.266 451 S C 0.832 175.532 174.600 0.166 0.000 1.258 451 S CA -0.355 57.957 58.200 0.186 0.000 0.990 451 S CB 1.397 64.681 63.200 0.140 0.000 0.967 451 S HN 0.625 nan 8.310 nan 0.000 0.556 452 S N -1.587 114.211 115.700 0.163 0.000 2.648 452 S HA 0.314 4.784 4.470 0.000 0.000 0.270 452 S C 0.446 175.117 174.600 0.117 0.000 1.080 452 S CA 0.154 58.436 58.200 0.135 0.000 1.159 452 S CB -0.959 62.306 63.200 0.109 0.000 1.091 452 S HN 1.680 nan 8.310 nan 0.000 0.605 453 C N -0.618 118.753 119.300 0.119 0.000 3.275 453 C HA 0.924 5.384 4.460 0.000 0.000 0.340 453 C C -1.095 173.967 174.990 0.121 0.000 1.366 453 C CA -0.471 58.611 59.018 0.105 0.000 1.227 453 C CB 1.047 28.833 27.740 0.077 0.000 1.512 453 C HN 0.678 nan 8.230 nan 0.000 0.461 454 V N 0.231 120.219 119.914 0.122 0.000 3.147 454 V HA 0.921 5.041 4.120 0.000 0.000 0.299 454 V C -0.813 175.382 176.094 0.167 0.000 1.302 454 V CA 0.609 62.998 62.300 0.148 0.000 1.015 454 V CB 1.984 33.892 31.823 0.142 0.000 1.086 454 V HN 2.496 nan 8.190 nan 0.000 0.437 455 A N 4.749 127.705 122.820 0.226 0.000 2.515 455 A HA 0.920 5.240 4.320 0.000 0.000 0.298 455 A C -1.919 175.935 177.584 0.450 0.000 1.059 455 A CA -0.560 51.667 52.037 0.316 0.000 0.698 455 A CB 1.843 21.023 19.000 0.300 0.000 1.289 455 A HN 1.535 nan 8.150 nan 0.000 0.404 456 L N 2.043 123.494 121.223 0.381 0.000 2.356 456 L HA 0.648 4.988 4.340 0.000 0.000 0.277 456 L C 0.544 177.474 176.870 0.101 0.000 0.996 456 L CA 0.065 55.045 54.840 0.234 0.000 0.822 456 L CB 1.828 43.959 42.059 0.120 0.000 1.256 456 L HN 0.899 nan 8.230 nan 0.000 0.413 457 S N 2.540 118.058 115.700 -0.304 0.000 2.573 457 S HA 0.054 4.524 4.470 0.000 0.000 0.277 457 S C 0.971 175.468 174.600 -0.171 0.000 1.346 457 S CA 0.187 58.050 58.200 -0.562 0.000 1.034 457 S CB 0.436 63.178 63.200 -0.764 0.000 0.879 457 S HN 0.804 nan 8.310 nan 0.000 0.528 458 N N 1.786 120.421 118.700 -0.109 0.000 2.137 458 N HA -0.191 4.549 4.740 0.000 0.000 0.190 458 N C 0.970 176.445 175.510 -0.058 0.000 1.017 458 N CA 1.918 54.940 53.050 -0.046 0.000 0.859 458 N CB -0.425 38.042 38.487 -0.034 0.000 1.002 458 N HN 0.885 nan 8.380 nan 0.000 0.428 459 D N -0.577 119.772 120.400 -0.085 0.000 2.328 459 D HA -0.008 4.632 4.640 0.000 0.000 0.226 459 D C 0.002 176.246 176.300 -0.092 0.000 1.066 459 D CA 0.152 54.104 54.000 -0.080 0.000 0.861 459 D CB -0.297 40.452 40.800 -0.085 0.000 0.912 459 D HN 0.278 nan 8.370 nan 0.000 0.521 460 K N -1.355 118.989 120.400 -0.092 0.000 3.349 460 K HA -0.226 4.095 4.320 0.000 0.000 0.310 460 K C 0.879 177.409 176.600 -0.116 0.000 1.267 460 K CA 1.003 57.243 56.287 -0.078 0.000 0.920 460 K CB -1.172 31.297 32.500 -0.052 0.000 1.240 460 K HN 0.150 nan 8.250 nan 0.000 0.453 461 Q N -0.511 119.169 119.800 -0.200 0.000 2.212 461 Q HA 0.137 4.477 4.340 0.000 0.000 0.199 461 Q C 0.375 176.111 176.000 -0.440 0.000 0.950 461 Q CA 1.287 56.872 55.803 -0.363 0.000 0.863 461 Q CB 0.230 28.635 28.738 -0.555 0.000 0.944 461 Q HN 0.298 nan 8.270 nan 0.000 0.465 462 F N -0.745 119.151 119.950 -0.091 0.000 2.522 462 F HA 0.484 5.011 4.527 0.000 0.000 0.324 462 F C -0.158 175.684 175.800 0.069 0.000 1.077 462 F CA -1.279 56.725 58.000 0.006 0.000 0.944 462 F CB 1.720 40.720 39.000 0.000 0.000 1.175 462 F HN -0.461 nan 8.300 nan 0.000 0.468 463 V N 2.276 122.467 119.914 0.462 0.000 2.482 463 V HA 0.719 4.839 4.120 0.000 0.000 0.295 463 V C -0.622 175.774 176.094 0.503 0.000 1.026 463 V CA -0.918 61.630 62.300 0.413 0.000 0.856 463 V CB 1.461 33.442 31.823 0.263 0.000 1.001 463 V HN 0.888 nan 8.190 nan 0.000 0.424 464 A N 5.123 128.234 122.820 0.485 0.000 2.271 464 A HA 0.820 5.140 4.320 0.000 0.000 0.317 464 A C -0.670 177.051 177.584 0.227 0.000 1.245 464 A CA -0.466 51.730 52.037 0.265 0.000 0.857 464 A CB 1.122 20.140 19.000 0.030 0.000 1.175 464 A HN 0.686 nan 8.150 nan 0.000 0.512 465 V N 2.977 123.051 119.914 0.267 0.000 2.357 465 V HA 0.566 4.686 4.120 0.000 0.000 0.284 465 V C 0.965 177.182 176.094 0.204 0.000 1.018 465 V CA -0.315 62.152 62.300 0.277 0.000 0.841 465 V CB 1.299 33.380 31.823 0.430 0.000 0.991 465 V HN 1.063 nan 8.190 nan 0.000 0.437 466 G N 3.018 111.893 108.800 0.124 0.000 2.467 466 G HA2 0.582 4.542 3.960 0.000 0.000 0.257 466 G HA3 0.582 4.542 3.960 0.000 0.000 0.257 466 G C 0.135 175.112 174.900 0.129 0.000 1.227 466 G CA 0.129 45.255 45.100 0.044 0.000 0.835 466 G HN 1.013 nan 8.290 nan 0.000 0.556 467 G N -0.232 108.607 108.800 0.065 0.000 2.537 467 G HA2 0.456 4.416 3.960 0.000 0.000 0.308 467 G HA3 0.456 4.416 3.960 0.000 0.000 0.308 467 G C 0.287 175.240 174.900 0.089 0.000 1.237 467 G CA -0.549 44.638 45.100 0.145 0.000 0.968 467 G HN 0.537 nan 8.290 nan 0.000 0.481 468 Q N -0.320 119.562 119.800 0.137 0.000 2.415 468 Q HA 0.002 4.342 4.340 0.000 0.000 0.206 468 Q C 0.635 176.675 176.000 0.067 0.000 0.946 468 Q CA 0.568 56.426 55.803 0.092 0.000 0.951 468 Q CB 0.359 29.161 28.738 0.107 0.000 1.026 468 Q HN 0.699 nan 8.270 nan 0.000 0.510 469 D N -1.616 118.822 120.400 0.063 0.000 2.342 469 D HA 0.039 4.679 4.640 0.000 0.000 0.221 469 D C 0.044 176.333 176.300 -0.018 0.000 1.101 469 D CA -0.196 53.823 54.000 0.032 0.000 0.837 469 D CB 0.331 41.163 40.800 0.053 0.000 0.938 469 D HN -0.151 nan 8.370 nan 0.000 0.508 470 S N -0.898 114.787 115.700 -0.025 0.000 3.586 470 S HA -0.182 4.288 4.470 0.000 0.000 0.309 470 S C -0.065 174.478 174.600 -0.094 0.000 1.195 470 S CA 0.641 58.819 58.200 -0.036 0.000 0.895 470 S CB -1.484 61.717 63.200 0.001 0.000 0.983 470 S HN 0.559 nan 8.310 nan 0.000 0.563 471 K N 0.142 120.427 120.400 -0.191 0.000 2.375 471 K HA 0.652 4.972 4.320 0.000 0.000 0.249 471 K C -0.607 175.726 176.600 -0.445 0.000 0.942 471 K CA -0.808 55.258 56.287 -0.367 0.000 0.806 471 K CB 2.261 34.395 32.500 -0.611 0.000 1.227 471 K HN 0.001 nan 8.250 nan 0.000 0.430 472 V N 3.097 122.732 119.914 -0.465 0.000 2.333 472 V HA 0.178 4.298 4.120 0.000 0.000 0.274 472 V C -0.870 174.917 176.094 -0.512 0.000 1.028 472 V CA -0.798 61.273 62.300 -0.382 0.000 0.851 472 V CB 0.482 32.097 31.823 -0.348 0.000 1.000 472 V HN 0.653 nan 8.190 nan 0.000 0.456 473 H N 2.880 121.771 119.070 -0.299 0.000 2.705 473 H HA 0.491 5.047 4.556 0.000 0.000 0.291 473 H C -0.261 174.847 175.328 -0.367 0.000 1.085 473 H CA -0.350 55.465 56.048 -0.388 0.000 1.357 473 H CB 1.230 30.810 29.762 -0.304 0.000 1.419 473 H HN 0.431 nan 8.280 nan 0.000 0.462 474 V N 5.340 124.992 119.914 -0.438 0.000 2.370 474 V HA 0.223 4.343 4.120 0.000 0.000 0.279 474 V C -0.615 175.333 176.094 -0.244 0.000 1.029 474 V CA -0.657 61.459 62.300 -0.306 0.000 0.870 474 V CB -0.053 31.349 31.823 -0.703 0.000 0.984 474 V HN 0.645 nan 8.190 nan 0.000 0.451 475 Y N 2.856 123.253 120.300 0.162 0.000 2.509 475 Y HA 0.575 5.125 4.550 0.000 0.000 0.341 475 Y C 0.371 176.414 175.900 0.239 0.000 1.038 475 Y CA -1.246 56.960 58.100 0.177 0.000 1.089 475 Y CB 1.420 39.959 38.460 0.132 0.000 1.241 475 Y HN 0.323 nan 8.280 nan 0.000 0.468 476 K N 2.180 122.763 120.400 0.304 0.000 2.201 476 K HA 0.350 4.670 4.320 0.000 0.000 0.278 476 K C -1.285 175.365 176.600 0.083 0.000 1.027 476 K CA -0.727 55.618 56.287 0.097 0.000 0.909 476 K CB 1.597 34.113 32.500 0.027 0.000 1.062 476 K HN 0.591 nan 8.250 nan 0.000 0.465 477 L N 2.365 123.589 121.223 0.002 0.000 2.262 477 L HA 0.245 4.585 4.340 0.000 0.000 0.288 477 L C -0.680 176.176 176.870 -0.023 0.000 1.035 477 L CA 0.262 55.107 54.840 0.008 0.000 0.820 477 L CB 1.147 43.212 42.059 0.009 0.000 1.204 477 L HN 0.379 nan 8.230 nan 0.000 0.424 478 S N 4.247 119.943 115.700 -0.007 0.000 2.532 478 S HA 0.686 5.156 4.470 0.000 0.000 0.318 478 S C 0.676 175.274 174.600 -0.005 0.000 1.083 478 S CA -0.023 58.169 58.200 -0.012 0.000 1.131 478 S CB 0.873 64.069 63.200 -0.006 0.000 0.973 478 S HN 1.200 nan 8.310 nan 0.000 0.468 479 G N 3.480 112.278 108.800 -0.003 0.000 2.601 479 G HA2 -0.280 3.680 3.960 0.000 0.000 0.306 479 G HA3 -0.280 3.680 3.960 0.000 0.000 0.306 479 G C 0.644 175.544 174.900 -0.000 0.000 1.172 479 G CA 0.244 45.349 45.100 0.007 0.000 0.966 479 G HN 1.332 nan 8.290 nan 0.000 0.542 480 A N -0.167 122.647 122.820 -0.010 0.000 2.574 480 A HA 0.766 5.086 4.320 0.000 0.000 0.283 480 A C 0.581 178.152 177.584 -0.022 0.000 1.270 480 A CA 1.640 53.663 52.037 -0.025 0.000 0.945 480 A CB 0.072 19.047 19.000 -0.042 0.000 1.127 480 A HN 1.783 nan 8.150 nan 0.000 0.522 481 S N -0.168 115.523 115.700 -0.014 0.000 2.548 481 S HA 0.698 5.168 4.470 0.000 0.000 0.286 481 S C -0.714 173.885 174.600 -0.002 0.000 1.098 481 S CA -0.157 58.037 58.200 -0.011 0.000 0.930 481 S CB 1.640 64.841 63.200 0.001 0.000 1.070 481 S HN 1.019 nan 8.310 nan 0.000 0.480 482 V N 1.132 121.043 119.914 -0.005 0.000 2.823 482 V HA 0.945 5.065 4.120 0.000 0.000 0.312 482 V C -0.340 175.851 176.094 0.161 0.000 1.072 482 V CA -0.672 61.653 62.300 0.042 0.000 0.937 482 V CB 1.504 33.232 31.823 -0.158 0.000 1.013 482 V HN 0.780 nan 8.190 nan 0.000 0.430 483 S N 1.742 117.604 115.700 0.270 0.000 2.647 483 S HA 0.406 4.876 4.470 0.000 0.000 0.300 483 S C -0.600 174.168 174.600 0.280 0.000 1.129 483 S CA -0.508 57.840 58.200 0.247 0.000 1.029 483 S CB 1.263 64.542 63.200 0.131 0.000 1.007 483 S HN 1.077 nan 8.310 nan 0.000 0.484 484 E N 3.335 123.649 120.200 0.190 0.000 2.299 484 E HA 0.205 4.555 4.350 0.000 0.000 0.272 484 E C 0.984 177.538 176.600 -0.077 0.000 1.043 484 E CA -0.211 56.080 56.400 -0.181 0.000 0.895 484 E CB 0.610 30.125 29.700 -0.309 0.000 1.011 484 E HN 0.609 nan 8.360 nan 0.000 0.432 485 V N 1.406 121.278 119.914 -0.069 0.000 3.661 485 V HA 0.370 4.490 4.120 0.000 0.000 0.271 485 V C 0.117 176.183 176.094 -0.047 0.000 1.315 485 V CA 0.032 62.341 62.300 0.015 0.000 1.072 485 V CB 0.066 31.988 31.823 0.165 0.000 0.830 485 V HN 0.449 nan 8.190 nan 0.000 0.443 486 K N 0.180 120.464 120.400 -0.194 0.000 2.569 486 K HA 0.584 4.904 4.320 0.000 0.000 0.259 486 K C -1.268 175.108 176.600 -0.374 0.000 0.932 486 K CA 0.074 56.209 56.287 -0.253 0.000 0.833 486 K CB 2.070 34.381 32.500 -0.314 0.000 1.340 486 K HN 0.168 nan 8.250 nan 0.000 0.429 487 T N 4.491 118.847 114.554 -0.330 0.000 2.815 487 T HA 0.523 4.873 4.350 0.000 0.000 0.289 487 T C -0.288 174.185 174.700 -0.379 0.000 1.000 487 T CA -0.524 61.324 62.100 -0.420 0.000 0.958 487 T CB 0.150 68.808 68.868 -0.350 0.000 0.944 487 T HN 0.410 nan 8.240 nan 0.000 0.442 488 I N 3.031 123.336 120.570 -0.442 0.000 2.359 488 I HA 0.413 4.583 4.170 0.000 0.000 0.294 488 I C -0.120 175.866 176.117 -0.218 0.000 0.987 488 I CA -1.087 59.998 61.300 -0.359 0.000 1.225 488 I CB 1.554 39.228 38.000 -0.543 0.000 1.366 488 I HN 0.246 nan 8.210 nan 0.000 0.466 489 V N 6.139 125.980 119.914 -0.121 0.000 2.439 489 V HA 0.336 4.456 4.120 0.000 0.000 0.282 489 V C 0.073 176.196 176.094 0.048 0.000 1.039 489 V CA -0.440 61.830 62.300 -0.050 0.000 0.913 489 V CB 0.972 32.751 31.823 -0.075 0.000 0.983 489 V HN 0.637 nan 8.190 nan 0.000 0.460 490 H N 4.915 123.938 119.070 -0.079 0.000 2.737 490 H HA 0.337 4.893 4.556 0.000 0.000 0.358 490 H C -1.791 173.515 175.328 -0.037 0.000 1.187 490 H CA -1.800 54.225 56.048 -0.038 0.000 1.221 490 H CB 2.554 32.299 29.762 -0.028 0.000 1.799 490 H HN 0.359 nan 8.280 nan 0.000 0.568 491 P HA 0.096 nan 4.420 nan 0.000 0.231 491 P C -0.510 176.816 177.300 0.044 0.000 1.168 491 P CA 0.592 63.710 63.100 0.030 0.000 0.779 491 P CB 0.760 32.463 31.700 0.005 0.000 0.844 492 A N -1.370 121.496 122.820 0.076 0.000 2.568 492 A HA 0.393 4.713 4.320 0.000 0.000 0.291 492 A C -1.115 176.493 177.584 0.040 0.000 1.159 492 A CA -0.714 51.353 52.037 0.050 0.000 0.679 492 A CB 0.409 19.436 19.000 0.045 0.000 1.285 492 A HN -0.133 nan 8.150 nan 0.000 0.428 493 E N 0.763 120.977 120.200 0.023 0.000 2.452 493 E HA 0.146 4.496 4.350 0.000 0.000 0.261 493 E C -0.327 176.260 176.600 -0.022 0.000 0.987 493 E CA 0.062 56.466 56.400 0.008 0.000 0.926 493 E CB 0.260 29.976 29.700 0.027 0.000 0.934 493 E HN 0.360 nan 8.360 nan 0.000 0.452 494 I N 2.890 123.421 120.570 -0.065 0.000 2.634 494 I HA -0.053 4.117 4.170 0.000 0.000 0.284 494 I C 1.627 177.721 176.117 -0.038 0.000 1.124 494 I CA 0.466 61.694 61.300 -0.119 0.000 1.417 494 I CB 0.636 38.535 38.000 -0.169 0.000 1.396 494 I HN 0.692 nan 8.210 nan 0.000 0.571 495 T N 0.092 114.625 114.554 -0.035 0.000 2.978 495 T HA 0.190 4.540 4.350 0.000 0.000 0.248 495 T C 0.518 175.221 174.700 0.005 0.000 1.018 495 T CA 0.306 62.404 62.100 -0.002 0.000 1.026 495 T CB 0.286 69.151 68.868 -0.005 0.000 1.032 495 T HN 0.672 nan 8.240 nan 0.000 0.485 496 S N 0.374 116.070 115.700 -0.007 0.000 2.565 496 S HA 0.719 5.189 4.470 0.000 0.000 0.269 496 S C -1.284 173.322 174.600 0.009 0.000 1.153 496 S CA -0.372 57.837 58.200 0.015 0.000 0.835 496 S CB 1.857 65.068 63.200 0.019 0.000 1.122 496 S HN 1.086 nan 8.310 nan 0.000 0.462 497 V N -2.062 117.875 119.914 0.038 0.000 3.087 497 V HA 1.073 5.193 4.120 0.000 0.000 0.306 497 V C -0.451 175.703 176.094 0.099 0.000 1.187 497 V CA -0.486 61.836 62.300 0.036 0.000 0.999 497 V CB 0.916 32.736 31.823 -0.005 0.000 1.049 497 V HN 2.255 nan 8.190 nan 0.000 0.431 498 A N 1.963 124.863 122.820 0.133 0.000 2.577 498 A HA 0.850 5.170 4.320 0.000 0.000 0.297 498 A C -1.686 176.132 177.584 0.390 0.000 1.060 498 A CA -0.370 51.855 52.037 0.313 0.000 0.697 498 A CB 1.368 20.616 19.000 0.414 0.000 1.281 498 A HN 0.909 nan 8.150 nan 0.000 0.402 499 F N 1.755 121.913 119.950 0.348 0.000 2.422 499 F HA 0.552 5.079 4.527 0.000 0.000 0.333 499 F C 1.359 177.028 175.800 -0.217 0.000 1.095 499 F CA 0.180 58.253 58.000 0.121 0.000 1.038 499 F CB 2.113 41.173 39.000 0.100 0.000 1.156 499 F HN 0.659 nan 8.300 nan 0.000 0.483 500 S N 1.886 117.233 115.700 -0.588 0.000 2.585 500 S HA 0.113 4.583 4.470 0.000 0.000 0.273 500 S C 0.888 175.341 174.600 -0.245 0.000 1.339 500 S CA -0.829 56.854 58.200 -0.861 0.000 1.028 500 S CB 0.668 63.174 63.200 -1.156 0.000 0.906 500 S HN 0.621 nan 8.310 nan 0.000 0.528 501 N N 2.494 121.118 118.700 -0.127 0.000 2.205 501 N HA -0.146 4.594 4.740 0.000 0.000 0.186 501 N C 1.167 176.629 175.510 -0.081 0.000 1.015 501 N CA 1.508 54.532 53.050 -0.045 0.000 0.862 501 N CB -0.749 37.739 38.487 0.001 0.000 0.986 501 N HN 0.906 nan 8.380 nan 0.000 0.429 502 N N -0.211 118.406 118.700 -0.138 0.000 2.383 502 N HA 0.058 4.798 4.740 0.000 0.000 0.192 502 N C 1.045 176.455 175.510 -0.166 0.000 1.141 502 N CA 0.745 53.710 53.050 -0.141 0.000 0.851 502 N CB -0.299 38.094 38.487 -0.156 0.000 0.976 502 N HN 0.174 nan 8.380 nan 0.000 0.465 503 G N -0.859 107.846 108.800 -0.160 0.000 2.175 503 G HA2 -0.356 3.604 3.960 0.000 0.000 0.265 503 G HA3 -0.356 3.604 3.960 0.000 0.000 0.265 503 G C 1.081 175.863 174.900 -0.196 0.000 0.979 503 G CA 0.726 45.755 45.100 -0.119 0.000 0.663 503 G HN 0.787 nan 8.290 nan 0.000 0.533 504 A N -1.086 121.498 122.820 -0.394 0.000 1.929 504 A HA 0.550 4.870 4.320 0.000 0.000 0.216 504 A C 0.767 177.916 177.584 -0.725 0.000 1.176 504 A CA 1.468 53.095 52.037 -0.683 0.000 0.628 504 A CB -0.051 18.309 19.000 -1.066 0.000 0.816 504 A HN 0.759 nan 8.150 nan 0.000 0.444 505 F N -2.274 117.558 119.950 -0.197 0.000 2.577 505 F HA 0.659 5.186 4.527 0.000 0.000 0.318 505 F C -0.543 175.269 175.800 0.020 0.000 1.065 505 F CA -1.670 56.267 58.000 -0.105 0.000 0.929 505 F CB 1.776 40.690 39.000 -0.144 0.000 1.237 505 F HN 0.004 nan 8.300 nan 0.000 0.468 506 L N 2.464 123.921 121.223 0.390 0.000 2.362 506 L HA 0.874 5.214 4.340 0.000 0.000 0.275 506 L C -1.606 175.501 176.870 0.395 0.000 0.998 506 L CA -0.728 54.214 54.840 0.169 0.000 0.820 506 L CB 1.713 43.785 42.059 0.021 0.000 1.270 506 L HN 0.509 nan 8.230 nan 0.000 0.415 507 V N 4.783 124.924 119.914 0.378 0.000 2.680 507 V HA 0.987 5.107 4.120 0.000 0.000 0.309 507 V C -0.694 175.490 176.094 0.151 0.000 1.052 507 V CA 0.187 62.641 62.300 0.256 0.000 0.908 507 V CB 1.783 33.689 31.823 0.137 0.000 1.001 507 V HN 1.170 nan 8.190 nan 0.000 0.431 508 A N 3.753 126.666 122.820 0.155 0.000 2.414 508 A HA 0.922 5.242 4.320 0.000 0.000 0.306 508 A C -0.273 177.360 177.584 0.082 0.000 1.054 508 A CA -0.064 52.021 52.037 0.080 0.000 0.724 508 A CB 2.032 21.051 19.000 0.033 0.000 1.267 508 A HN 1.247 nan 8.150 nan 0.000 0.418 509 T N -0.902 113.653 114.554 0.002 0.000 2.932 509 T HA 0.807 5.157 4.350 0.000 0.000 0.289 509 T C -0.768 173.931 174.700 -0.002 0.000 1.039 509 T CA -0.224 61.895 62.100 0.030 0.000 1.024 509 T CB 1.648 70.521 68.868 0.008 0.000 1.090 509 T HN 0.869 nan 8.240 nan 0.000 0.496 510 D N -0.445 119.988 120.400 0.057 0.000 2.610 510 D HA 0.250 4.890 4.640 0.000 0.000 0.271 510 D C 0.726 177.051 176.300 0.041 0.000 1.174 510 D CA -0.886 53.139 54.000 0.041 0.000 0.949 510 D CB 0.880 41.749 40.800 0.115 0.000 1.430 510 D HN 0.460 nan 8.370 nan 0.000 0.467 511 Q N -0.668 119.152 119.800 0.032 0.000 2.437 511 Q HA -0.055 4.285 4.340 0.000 0.000 0.210 511 Q C 1.027 177.047 176.000 0.034 0.000 0.972 511 Q CA 1.131 56.950 55.803 0.027 0.000 0.903 511 Q CB -0.033 28.720 28.738 0.024 0.000 0.967 511 Q HN 0.565 nan 8.270 nan 0.000 0.486 512 S N -0.521 115.207 115.700 0.047 0.000 2.671 512 S HA 0.085 4.555 4.470 0.000 0.000 0.220 512 S C 0.330 174.962 174.600 0.053 0.000 0.951 512 S CA -0.277 57.949 58.200 0.043 0.000 0.932 512 S CB 0.091 63.315 63.200 0.040 0.000 0.777 512 S HN 0.371 nan 8.310 nan 0.000 0.508 513 R N -0.903 119.636 120.500 0.066 0.000 3.908 513 R HA -0.119 4.221 4.340 0.000 0.000 0.381 513 R C -0.216 176.168 176.300 0.139 0.000 1.135 513 R CA 1.099 57.261 56.100 0.105 0.000 0.990 513 R CB -2.242 28.126 30.300 0.112 0.000 1.557 513 R HN 0.547 nan 8.270 nan 0.000 0.535 514 K N 1.148 121.610 120.400 0.104 0.000 2.110 514 K HA 0.538 4.858 4.320 0.000 0.000 0.263 514 K C -0.504 176.136 176.600 0.068 0.000 0.975 514 K CA -0.548 55.790 56.287 0.085 0.000 0.895 514 K CB 1.517 34.042 32.500 0.041 0.000 1.060 514 K HN -0.045 nan 8.250 nan 0.000 0.448 515 V N 5.699 125.606 119.914 -0.012 0.000 2.407 515 V HA 0.434 4.554 4.120 0.000 0.000 0.291 515 V C -0.585 175.431 176.094 -0.130 0.000 1.018 515 V CA -0.711 61.520 62.300 -0.114 0.000 0.842 515 V CB 1.195 32.737 31.823 -0.469 0.000 0.996 515 V HN 0.648 nan 8.190 nan 0.000 0.426 516 I N 7.469 127.950 120.570 -0.148 0.000 2.468 516 I HA 0.452 4.622 4.170 0.000 0.000 0.285 516 I C -2.675 173.074 176.117 -0.613 0.000 1.039 516 I CA -1.792 59.247 61.300 -0.434 0.000 1.074 516 I CB 3.021 40.739 38.000 -0.471 0.000 1.228 516 I HN 0.405 nan 8.210 nan 0.000 0.436 517 P HA 0.405 nan 4.420 nan 0.000 0.290 517 P C -1.753 175.067 177.300 -0.801 0.000 1.275 517 P CA -0.502 62.274 63.100 -0.539 0.000 0.841 517 P CB 1.296 32.771 31.700 -0.376 0.000 1.042 518 Y N -1.043 119.282 120.300 0.041 0.000 2.499 518 Y HA 0.366 4.916 4.550 -0.000 0.000 0.347 518 Y C 0.904 176.914 175.900 0.183 0.000 0.987 518 Y CA -0.876 57.269 58.100 0.075 0.000 1.044 518 Y CB 2.023 40.575 38.460 0.153 0.000 1.245 518 Y HN 0.217 nan 8.280 nan 0.000 0.461 519 S N 1.431 117.284 115.700 0.255 0.000 2.416 519 S HA 0.225 4.695 4.470 0.000 0.000 0.287 519 S C 0.830 175.344 174.600 -0.143 0.000 1.139 519 S CA -0.497 57.799 58.200 0.160 0.000 1.058 519 S CB 0.150 63.416 63.200 0.110 0.000 0.967 519 S HN 0.598 nan 8.310 nan 0.000 0.495 520 V N 5.999 125.739 119.914 -0.290 0.000 2.287 520 V HA -0.201 3.919 4.120 0.000 0.000 0.248 520 V C 2.774 178.495 176.094 -0.622 0.000 1.053 520 V CA 2.363 64.197 62.300 -0.776 0.000 1.027 520 V CB -1.302 30.234 31.823 -0.477 0.000 0.646 520 V HN 0.961 nan 8.190 nan 0.000 0.447 521 A N -0.428 122.202 122.820 -0.318 0.000 2.070 521 A HA -0.203 4.117 4.320 0.000 0.000 0.220 521 A C 1.797 179.287 177.584 -0.158 0.000 1.159 521 A CA 1.617 53.537 52.037 -0.195 0.000 0.656 521 A CB -0.675 18.242 19.000 -0.138 0.000 0.800 521 A HN 0.639 nan 8.150 nan 0.000 0.453 522 N N -0.098 118.505 118.700 -0.162 0.000 2.714 522 N HA 0.030 4.770 4.740 0.000 0.000 0.298 522 N C -0.014 175.446 175.510 -0.082 0.000 1.298 522 N CA 0.101 53.099 53.050 -0.088 0.000 1.007 522 N CB -0.288 38.175 38.487 -0.039 0.000 1.318 522 N HN 0.304 nan 8.380 nan 0.000 0.516 523 N N 1.114 119.741 118.700 -0.123 0.000 2.721 523 N HA -0.263 4.477 4.740 0.000 0.000 0.249 523 N C -0.920 174.659 175.510 0.115 0.000 1.072 523 N CA 0.747 53.797 53.050 -0.001 0.000 0.710 523 N CB -1.841 36.678 38.487 0.053 0.000 0.993 523 N HN 0.501 nan 8.380 nan 0.000 0.547 524 F N -2.423 117.503 119.950 -0.040 0.000 3.091 524 F HA -0.287 4.240 4.527 0.000 0.000 0.288 524 F C 0.826 176.647 175.800 0.035 0.000 0.907 524 F CA 1.069 59.047 58.000 -0.036 0.000 1.028 524 F CB -1.425 37.458 39.000 -0.196 0.000 1.022 524 F HN 0.196 nan 8.300 nan 0.000 0.665 525 E N 0.596 120.889 120.200 0.155 0.000 2.371 525 E HA 0.362 4.712 4.350 0.000 0.000 0.257 525 E C 0.704 177.430 176.600 0.210 0.000 1.134 525 E CA -0.728 55.760 56.400 0.146 0.000 0.919 525 E CB 0.612 30.347 29.700 0.057 0.000 1.025 525 E HN 0.266 nan 8.360 nan 0.000 0.438 526 L N 1.393 122.688 121.223 0.119 0.000 2.578 526 L HA -0.096 4.244 4.340 0.000 0.000 0.279 526 L C 1.424 178.201 176.870 -0.154 0.000 1.227 526 L CA 0.117 54.896 54.840 -0.101 0.000 0.900 526 L CB 0.252 42.200 42.059 -0.185 0.000 1.144 526 L HN 0.624 nan 8.230 nan 0.000 0.496 527 A N 3.671 126.308 122.820 -0.304 0.000 2.016 527 A HA 0.002 4.322 4.320 0.000 0.000 0.217 527 A C 0.666 178.141 177.584 -0.181 0.000 1.162 527 A CA 0.926 52.847 52.037 -0.194 0.000 0.662 527 A CB -0.353 18.476 19.000 -0.285 0.000 0.812 527 A HN 0.902 nan 8.150 nan 0.000 0.450 528 H N -4.121 114.759 119.070 -0.317 0.000 2.981 528 H HA 0.350 4.906 4.556 0.000 0.000 0.327 528 H C -0.415 174.725 175.328 -0.314 0.000 1.342 528 H CA 0.156 56.024 56.048 -0.300 0.000 1.123 528 H CB 0.465 29.998 29.762 -0.381 0.000 1.851 528 H HN 0.043 nan 8.280 nan 0.000 0.531 529 T N -1.425 113.109 114.554 -0.034 0.000 3.134 529 T HA 0.195 4.545 4.350 0.000 0.000 0.260 529 T C -0.122 174.563 174.700 -0.024 0.000 1.027 529 T CA -0.469 61.580 62.100 -0.085 0.000 0.913 529 T CB -0.881 67.949 68.868 -0.063 0.000 1.046 529 T HN 0.446 nan 8.240 nan 0.000 0.553 530 N N 1.642 120.408 118.700 0.109 0.000 2.503 530 N HA 0.349 5.089 4.740 0.000 0.000 0.267 530 N C -0.381 175.129 175.510 -0.001 0.000 1.214 530 N CA -0.202 52.861 53.050 0.022 0.000 0.959 530 N CB 0.998 39.434 38.487 -0.085 0.000 1.142 530 N HN 0.133 nan 8.380 nan 0.000 0.455 531 S N 1.260 117.012 115.700 0.087 0.000 2.409 531 S HA 0.168 4.638 4.470 0.000 0.000 0.308 531 S C -0.862 173.953 174.600 0.358 0.000 1.080 531 S CA -0.660 57.602 58.200 0.103 0.000 1.081 531 S CB -0.214 63.004 63.200 0.030 0.000 1.009 531 S HN 0.447 nan 8.310 nan 0.000 0.502 532 W N 4.491 125.840 121.300 0.082 0.000 1.611 532 W HA 0.265 4.925 4.660 -0.000 0.000 0.395 532 W C 0.714 177.308 176.519 0.125 0.000 0.698 532 W CA -1.108 56.322 57.345 0.141 0.000 1.845 532 W CB -0.679 28.552 29.460 -0.382 0.000 1.818 532 W HN 0.647 nan 8.180 nan 0.000 0.270 533 T N -1.427 113.324 114.554 0.328 0.000 3.444 533 T HA 0.238 4.588 4.350 0.000 0.000 0.265 533 T C 0.503 175.187 174.700 -0.027 0.000 1.537 533 T CA -0.282 61.896 62.100 0.130 0.000 1.530 533 T CB -0.831 68.032 68.868 -0.008 0.000 0.958 533 T HN -0.030 nan 8.240 nan 0.000 0.684 534 F N -0.032 120.021 119.950 0.171 0.000 2.678 534 F HA 0.289 4.817 4.527 0.000 0.000 0.291 534 F C 1.628 177.393 175.800 -0.057 0.000 1.123 534 F CA -0.548 57.437 58.000 -0.025 0.000 1.395 534 F CB -0.053 38.803 39.000 -0.239 0.000 1.121 534 F HN 0.405 nan 8.300 nan 0.000 0.592 535 H N 0.503 119.716 119.070 0.238 0.000 2.790 535 H HA 0.090 4.646 4.556 -0.000 0.000 0.358 535 H C 1.307 176.672 175.328 0.061 0.000 1.103 535 H CA 1.107 57.226 56.048 0.118 0.000 1.426 535 H CB 1.080 30.917 29.762 0.125 0.000 1.424 535 H HN 0.060 nan 8.280 nan 0.000 0.599 536 T N -0.558 114.102 114.554 0.175 0.000 3.092 536 T HA 0.594 4.944 4.350 0.000 0.000 0.258 536 T C 0.429 175.166 174.700 0.062 0.000 1.031 536 T CA 0.007 62.158 62.100 0.085 0.000 0.925 536 T CB 0.218 69.116 68.868 0.050 0.000 1.036 536 T HN 0.637 nan 8.240 nan 0.000 0.544 537 A N 0.887 123.747 122.820 0.068 0.000 2.599 537 A HA 0.654 4.974 4.320 0.000 0.000 0.290 537 A C -0.698 176.881 177.584 -0.009 0.000 1.101 537 A CA -1.175 50.874 52.037 0.020 0.000 0.674 537 A CB 0.967 19.968 19.000 0.001 0.000 1.277 537 A HN 0.309 nan 8.150 nan 0.000 0.419 538 K N 0.730 121.117 120.400 -0.021 0.000 2.543 538 K HA 0.176 4.496 4.320 0.000 0.000 0.279 538 K C -0.502 176.033 176.600 -0.108 0.000 1.001 538 K CA 0.279 56.544 56.287 -0.037 0.000 1.088 538 K CB -0.010 32.476 32.500 -0.023 0.000 0.863 538 K HN 0.429 nan 8.250 nan 0.000 0.488 539 V N 4.615 124.463 119.914 -0.111 0.000 2.530 539 V HA 0.154 4.274 4.120 0.000 0.000 0.282 539 V C 1.019 177.045 176.094 -0.114 0.000 1.048 539 V CA 0.381 62.565 62.300 -0.194 0.000 0.997 539 V CB 0.981 32.744 31.823 -0.099 0.000 0.987 539 V HN 0.989 nan 8.190 nan 0.000 0.477 540 A N 3.789 126.531 122.820 -0.130 0.000 2.085 540 A HA 0.333 4.653 4.320 0.000 0.000 0.208 540 A C 0.886 178.442 177.584 -0.048 0.000 1.191 540 A CA 0.877 52.869 52.037 -0.076 0.000 0.799 540 A CB 0.052 19.000 19.000 -0.086 0.000 0.877 540 A HN 1.020 nan 8.150 nan 0.000 0.473 541 C N -3.756 115.513 119.300 -0.050 0.000 3.311 541 C HA 0.803 5.263 4.460 0.000 0.000 0.325 541 C C -0.870 174.123 174.990 0.006 0.000 1.352 541 C CA -0.825 58.185 59.018 -0.014 0.000 1.308 541 C CB 0.950 28.679 27.740 -0.019 0.000 1.619 541 C HN 0.535 nan 8.230 nan 0.000 0.469 542 V N 0.674 120.607 119.914 0.032 0.000 3.087 542 V HA 0.910 5.030 4.120 0.000 0.000 0.306 542 V C -0.854 175.288 176.094 0.080 0.000 1.187 542 V CA 0.481 62.801 62.300 0.033 0.000 0.999 542 V CB 2.199 34.010 31.823 -0.020 0.000 1.049 542 V HN 1.674 nan 8.190 nan 0.000 0.431 543 S N 4.118 119.881 115.700 0.106 0.000 2.535 543 S HA 0.640 5.110 4.470 0.000 0.000 0.272 543 S C -2.037 172.716 174.600 0.256 0.000 1.149 543 S CA -0.524 57.826 58.200 0.250 0.000 0.888 543 S CB 1.168 64.584 63.200 0.359 0.000 1.110 543 S HN 0.693 nan 8.310 nan 0.000 0.463 544 W N 2.554 123.975 121.300 0.202 0.000 2.376 544 W HA 0.574 5.234 4.660 0.000 0.000 0.322 544 W C 0.994 177.220 176.519 -0.490 0.000 1.160 544 W CA -0.180 57.139 57.345 -0.044 0.000 1.218 544 W CB 1.448 30.930 29.460 0.036 0.000 1.205 544 W HN 0.688 nan 8.180 nan 0.000 0.559 545 S N 2.910 118.111 115.700 -0.832 0.000 2.593 545 S HA 0.164 4.634 4.470 0.000 0.000 0.269 545 S C -1.428 173.021 174.600 -0.252 0.000 1.334 545 S CA -1.002 56.487 58.200 -1.184 0.000 1.015 545 S CB 0.852 63.195 63.200 -1.428 0.000 0.912 545 S HN 0.267 nan 8.310 nan 0.000 0.541 546 P HA -0.037 nan 4.420 nan 0.000 0.225 546 P C 0.471 177.791 177.300 0.032 0.000 1.148 546 P CA 0.845 63.968 63.100 0.038 0.000 0.779 546 P CB -0.148 31.610 31.700 0.096 0.000 0.780 547 D N -1.600 118.815 120.400 0.024 0.000 2.363 547 D HA -0.096 4.544 4.640 0.000 0.000 0.226 547 D C 0.334 176.671 176.300 0.063 0.000 1.020 547 D CA 0.035 54.071 54.000 0.059 0.000 0.892 547 D CB -1.234 39.632 40.800 0.110 0.000 0.900 547 D HN -0.028 nan 8.370 nan 0.000 0.531 548 N N -0.976 117.764 118.700 0.066 0.000 2.713 548 N HA -0.159 4.581 4.740 0.000 0.000 0.251 548 N C 0.357 176.025 175.510 0.263 0.000 1.117 548 N CA 0.974 54.062 53.050 0.063 0.000 0.770 548 N CB -1.261 37.189 38.487 -0.062 0.000 1.137 548 N HN 0.332 nan 8.380 nan 0.000 0.566 549 V N -1.059 119.049 119.914 0.322 0.000 3.251 549 V HA 0.142 4.262 4.120 0.000 0.000 0.239 549 V C 1.114 177.433 176.094 0.375 0.000 1.332 549 V CA 0.569 63.098 62.300 0.381 0.000 1.224 549 V CB 0.719 32.681 31.823 0.231 0.000 1.004 549 V HN 0.104 nan 8.190 nan 0.000 0.464 550 R N 0.951 121.577 120.500 0.210 0.000 2.643 550 R HA 0.803 5.143 4.340 0.000 0.000 0.272 550 R C -1.009 175.262 176.300 -0.050 0.000 0.995 550 R CA -0.424 55.734 56.100 0.096 0.000 1.032 550 R CB 1.828 32.158 30.300 0.050 0.000 1.126 550 R HN 0.345 nan 8.270 nan 0.000 0.505 551 L N -2.352 118.907 121.223 0.059 0.000 2.568 551 L HA 0.958 5.298 4.340 0.000 0.000 0.257 551 L C -1.383 175.755 176.870 0.446 0.000 1.024 551 L CA -1.154 53.705 54.840 0.032 0.000 0.854 551 L CB 2.285 43.947 42.059 -0.662 0.000 1.460 551 L HN 0.669 nan 8.230 nan 0.000 0.409 552 A N 0.364 123.464 122.820 0.465 0.000 2.475 552 A HA 0.946 5.266 4.320 0.000 0.000 0.301 552 A C -0.563 177.132 177.584 0.186 0.000 1.059 552 A CA -0.081 52.111 52.037 0.258 0.000 0.710 552 A CB 1.939 20.929 19.000 -0.017 0.000 1.288 552 A HN 0.954 nan 8.150 nan 0.000 0.408 553 T N -1.086 113.590 114.554 0.202 0.000 2.906 553 T HA 0.804 5.154 4.350 0.000 0.000 0.295 553 T C -0.026 174.738 174.700 0.107 0.000 1.061 553 T CA -0.158 62.069 62.100 0.213 0.000 1.000 553 T CB 1.819 70.962 68.868 0.459 0.000 1.103 553 T HN 1.579 nan 8.240 nan 0.000 0.486 554 G N 0.000 108.787 108.800 -0.023 0.000 2.495 554 G HA2 0.626 4.586 3.960 0.000 0.000 0.318 554 G HA3 0.626 4.586 3.960 0.000 0.000 0.318 554 G C -1.028 173.731 174.900 -0.235 0.000 1.257 554 G CA -0.716 44.317 45.100 -0.111 0.000 0.962 554 G HN 0.932 nan 8.290 nan 0.000 0.483 555 S N 0.518 116.055 115.700 -0.272 0.000 2.627 555 S HA 0.421 4.891 4.470 0.000 0.000 0.283 555 S C 0.595 175.095 174.600 -0.166 0.000 1.127 555 S CA -0.650 57.346 58.200 -0.340 0.000 0.863 555 S CB 1.479 64.264 63.200 -0.692 0.000 1.121 555 S HN 0.285 nan 8.310 nan 0.000 0.479 556 L N 2.352 123.499 121.223 -0.128 0.000 2.456 556 L HA 0.076 4.416 4.340 0.000 0.000 0.224 556 L C 1.538 178.382 176.870 -0.042 0.000 1.148 556 L CA 1.407 56.205 54.840 -0.069 0.000 0.825 556 L CB -0.672 41.359 42.059 -0.048 0.000 0.937 556 L HN 0.821 nan 8.230 nan 0.000 0.450 557 D N -2.531 117.847 120.400 -0.037 0.000 2.336 557 D HA -0.092 4.548 4.640 0.000 0.000 0.229 557 D C 0.487 176.791 176.300 0.006 0.000 1.061 557 D CA 0.193 54.197 54.000 0.007 0.000 0.875 557 D CB -0.245 40.590 40.800 0.060 0.000 0.904 557 D HN 0.216 nan 8.370 nan 0.000 0.525 558 N N -1.236 117.458 118.700 -0.010 0.000 2.984 558 N HA -0.173 4.567 4.740 0.000 0.000 0.227 558 N C -0.341 175.165 175.510 -0.007 0.000 0.903 558 N CA 1.225 54.278 53.050 0.006 0.000 0.995 558 N CB -1.938 36.559 38.487 0.016 0.000 1.065 558 N HN 0.559 nan 8.380 nan 0.000 0.585 559 S N -1.120 114.569 115.700 -0.018 0.000 2.718 559 S HA 0.823 5.293 4.470 0.000 0.000 0.300 559 S C 0.006 174.552 174.600 -0.090 0.000 1.117 559 S CA -0.601 57.550 58.200 -0.082 0.000 1.002 559 S CB 2.998 66.149 63.200 -0.082 0.000 1.092 559 S HN 0.010 nan 8.310 nan 0.000 0.542 560 V N 1.473 121.216 119.914 -0.286 0.000 2.604 560 V HA 0.565 4.685 4.120 0.000 0.000 0.305 560 V C -0.665 175.157 176.094 -0.454 0.000 1.043 560 V CA -0.685 61.412 62.300 -0.339 0.000 0.888 560 V CB 1.413 32.881 31.823 -0.591 0.000 0.995 560 V HN 0.880 nan 8.190 nan 0.000 0.429 561 I N 4.218 124.543 120.570 -0.408 0.000 2.498 561 I HA 0.494 4.664 4.170 0.000 0.000 0.290 561 I C -0.874 174.776 176.117 -0.778 0.000 1.032 561 I CA -0.887 59.965 61.300 -0.748 0.000 1.073 561 I CB 2.373 39.725 38.000 -1.080 0.000 1.251 561 I HN 0.247 nan 8.210 nan 0.000 0.426 562 V N 5.177 124.612 119.914 -0.799 0.000 2.398 562 V HA 0.350 4.470 4.120 0.000 0.000 0.286 562 V C -0.906 174.788 176.094 -0.666 0.000 1.026 562 V CA -0.423 61.588 62.300 -0.480 0.000 0.868 562 V CB 1.074 32.747 31.823 -0.250 0.000 0.982 562 V HN 0.574 nan 8.190 nan 0.000 0.443 563 W N 2.818 123.921 121.300 -0.329 0.000 2.578 563 W HA 0.600 5.260 4.660 -0.000 0.000 0.353 563 W C 0.133 176.500 176.519 -0.252 0.000 1.088 563 W CA -0.636 56.366 57.345 -0.571 0.000 1.235 563 W CB 0.939 29.754 29.460 -1.075 0.000 1.362 563 W HN 0.470 nan 8.180 nan 0.000 0.592 564 N N 1.754 120.498 118.700 0.074 0.000 2.531 564 N HA 0.188 4.928 4.740 0.000 0.000 0.268 564 N C 0.539 176.242 175.510 0.323 0.000 1.023 564 N CA -0.349 52.818 53.050 0.195 0.000 0.896 564 N CB 0.929 39.496 38.487 0.133 0.000 1.233 564 N HN 0.340 nan 8.380 nan 0.000 0.512 565 M N 1.435 121.235 119.600 0.334 0.000 2.267 565 M HA -0.059 4.421 4.480 0.000 0.000 0.263 565 M C 0.575 176.963 176.300 0.146 0.000 1.063 565 M CA 0.903 56.350 55.300 0.246 0.000 1.090 565 M CB -0.678 31.998 32.600 0.128 0.000 1.392 565 M HN 0.471 nan 8.290 nan 0.000 0.422 566 N N 0.623 119.417 118.700 0.156 0.000 2.494 566 N HA -0.021 4.719 4.740 0.000 0.000 0.182 566 N C 0.023 175.580 175.510 0.079 0.000 1.076 566 N CA 0.651 53.767 53.050 0.109 0.000 0.908 566 N CB 0.280 38.825 38.487 0.097 0.000 0.967 566 N HN 0.176 nan 8.380 nan 0.000 0.449 567 K N 0.313 120.770 120.400 0.094 0.000 2.992 567 K HA 0.212 4.532 4.320 0.000 0.000 0.178 567 K C -2.115 174.545 176.600 0.100 0.000 1.122 567 K CA -1.142 55.189 56.287 0.073 0.000 0.926 567 K CB 2.164 34.709 32.500 0.075 0.000 1.121 567 K HN -0.011 nan 8.250 nan 0.000 0.610 568 P HA -0.142 nan 4.420 nan 0.000 0.225 568 P C 0.924 178.271 177.300 0.079 0.000 1.148 568 P CA 1.116 64.145 63.100 -0.118 0.000 0.779 568 P CB 0.355 31.534 31.700 -0.869 0.000 0.780 569 S N -2.695 113.041 115.700 0.061 0.000 2.548 569 S HA 0.059 4.529 4.470 0.000 0.000 0.215 569 S C 0.661 175.343 174.600 0.136 0.000 0.976 569 S CA -0.319 57.945 58.200 0.107 0.000 0.908 569 S CB -0.640 62.596 63.200 0.060 0.000 0.781 569 S HN -0.052 nan 8.310 nan 0.000 0.519 570 D N 2.212 122.681 120.400 0.115 0.000 2.362 570 D HA 0.152 4.792 4.640 0.000 0.000 0.242 570 D C -0.030 176.289 176.300 0.030 0.000 1.132 570 D CA 0.076 54.123 54.000 0.078 0.000 0.907 570 D CB 0.263 41.091 40.800 0.048 0.000 1.195 570 D HN 0.261 nan 8.370 nan 0.000 0.429 571 H N 2.242 121.251 119.070 -0.102 0.000 2.764 571 H HA 0.164 4.720 4.556 0.000 0.000 0.341 571 H C -2.100 172.945 175.328 -0.471 0.000 1.072 571 H CA -1.345 54.530 56.048 -0.289 0.000 1.444 571 H CB 0.668 30.337 29.762 -0.155 0.000 1.458 571 H HN 0.223 nan 8.280 nan 0.000 0.572 572 P HA 0.157 nan 4.420 nan 0.000 0.275 572 P C -0.137 176.861 177.300 -0.503 0.000 1.266 572 P CA -0.421 62.182 63.100 -0.828 0.000 0.793 572 P CB 1.455 32.141 31.700 -1.690 0.000 1.074 573 I N 0.880 121.130 120.570 -0.533 0.000 2.312 573 I HA 0.249 4.419 4.170 0.000 0.000 0.291 573 I C 0.422 176.209 176.117 -0.550 0.000 1.031 573 I CA -0.405 60.664 61.300 -0.384 0.000 1.293 573 I CB 0.232 38.062 38.000 -0.284 0.000 1.403 573 I HN 0.080 nan 8.210 nan 0.000 0.484 574 I N 7.694 127.999 120.570 -0.441 0.000 2.328 574 I HA 0.311 4.481 4.170 0.000 0.000 0.287 574 I C 0.022 175.785 176.117 -0.590 0.000 1.012 574 I CA -0.417 60.585 61.300 -0.497 0.000 1.195 574 I CB 1.141 38.957 38.000 -0.307 0.000 1.350 574 I HN 0.436 nan 8.210 nan 0.000 0.464 575 I N 7.014 127.082 120.570 -0.837 0.000 2.243 575 I HA 0.106 4.276 4.170 0.000 0.000 0.297 575 I C 0.981 176.751 176.117 -0.579 0.000 1.161 575 I CA -0.148 60.477 61.300 -1.124 0.000 1.298 575 I CB 0.060 37.135 38.000 -1.542 0.000 1.475 575 I HN 0.639 nan 8.210 nan 0.000 0.561 576 K N 4.227 124.434 120.400 -0.323 0.000 2.382 576 K HA 0.413 4.733 4.320 0.000 0.000 0.275 576 K C 1.219 177.758 176.600 -0.102 0.000 1.009 576 K CA 0.144 56.335 56.287 -0.159 0.000 0.970 576 K CB 0.219 32.674 32.500 -0.074 0.000 0.934 576 K HN 0.955 nan 8.250 nan 0.000 0.479 577 G N 0.432 109.194 108.800 -0.063 0.000 2.283 577 G HA2 -0.009 3.951 3.960 0.000 0.000 0.280 577 G HA3 -0.009 3.951 3.960 0.000 0.000 0.280 577 G C 1.317 176.225 174.900 0.013 0.000 1.029 577 G CA 1.049 46.141 45.100 -0.014 0.000 0.840 577 G HN 1.968 nan 8.290 nan 0.000 0.505 578 A N -0.542 122.252 122.820 -0.043 0.000 1.903 578 A HA -0.074 4.246 4.320 0.000 0.000 0.219 578 A C 1.174 178.857 177.584 0.166 0.000 1.191 578 A CA 1.712 53.760 52.037 0.018 0.000 0.638 578 A CB -0.208 18.708 19.000 -0.140 0.000 0.823 578 A HN 0.775 nan 8.150 nan 0.000 0.451 579 H N -1.149 117.956 119.070 0.058 0.000 2.887 579 H HA 0.470 5.026 4.556 0.000 0.000 0.300 579 H C -0.180 175.162 175.328 0.025 0.000 1.038 579 H CA -0.399 55.688 56.048 0.066 0.000 1.352 579 H CB 0.906 30.698 29.762 0.049 0.000 1.473 579 H HN 0.466 nan 8.280 nan 0.000 0.503 580 A N 4.062 126.923 122.820 0.068 0.000 2.548 580 A HA 0.031 4.351 4.320 0.000 0.000 0.247 580 A C 1.252 178.848 177.584 0.020 0.000 1.067 580 A CA 0.085 52.131 52.037 0.016 0.000 0.757 580 A CB -0.198 18.777 19.000 -0.042 0.000 0.996 580 A HN 1.087 nan 8.150 nan 0.000 0.504 581 M N 0.536 120.138 119.600 0.003 0.000 2.612 581 M HA -0.194 4.286 4.480 0.000 0.000 0.194 581 M C 0.272 176.586 176.300 0.024 0.000 0.530 581 M CA 1.361 56.661 55.300 -0.001 0.000 0.548 581 M CB -1.977 30.611 32.600 -0.020 0.000 2.013 581 M HN 0.891 nan 8.290 nan 0.000 0.711 582 S N -0.172 115.556 115.700 0.047 0.000 2.540 582 S HA 0.666 5.136 4.470 0.000 0.000 0.275 582 S C 0.089 174.700 174.600 0.018 0.000 1.123 582 S CA -0.071 58.160 58.200 0.051 0.000 0.907 582 S CB 1.872 65.139 63.200 0.110 0.000 1.081 582 S HN 0.396 nan 8.310 nan 0.000 0.476 583 S N 2.396 118.083 115.700 -0.022 0.000 2.576 583 S HA 0.516 4.986 4.470 0.000 0.000 0.276 583 S C -0.196 174.319 174.600 -0.141 0.000 1.339 583 S CA -0.581 57.579 58.200 -0.066 0.000 1.039 583 S CB 0.762 63.925 63.200 -0.061 0.000 0.902 583 S HN 0.694 nan 8.310 nan 0.000 0.516 584 V N 3.639 123.445 119.914 -0.180 0.000 2.318 584 V HA 0.248 4.368 4.120 0.000 0.000 0.271 584 V C 0.407 176.377 176.094 -0.207 0.000 1.030 584 V CA -0.763 61.359 62.300 -0.296 0.000 0.844 584 V CB 0.407 32.084 31.823 -0.244 0.000 1.015 584 V HN 0.888 nan 8.190 nan 0.000 0.460 585 N N 2.162 120.742 118.700 -0.200 0.000 2.424 585 N HA 0.046 4.786 4.740 0.000 0.000 0.178 585 N C 0.578 176.030 175.510 -0.098 0.000 1.060 585 N CA 0.365 53.339 53.050 -0.127 0.000 0.901 585 N CB 0.764 39.186 38.487 -0.108 0.000 0.979 585 N HN 0.583 nan 8.380 nan 0.000 0.451 586 S N -0.028 115.603 115.700 -0.115 0.000 2.536 586 S HA 0.590 5.060 4.470 0.000 0.000 0.271 586 S C -1.431 173.121 174.600 -0.080 0.000 1.134 586 S CA -0.689 57.471 58.200 -0.067 0.000 0.897 586 S CB 1.124 64.300 63.200 -0.041 0.000 1.094 586 S HN -0.029 nan 8.310 nan 0.000 0.473 587 V N 3.026 122.913 119.914 -0.045 0.000 2.808 587 V HA 0.891 5.011 4.120 0.000 0.000 0.308 587 V C -0.728 175.365 176.094 -0.002 0.000 1.099 587 V CA -0.883 61.375 62.300 -0.069 0.000 0.920 587 V CB 1.148 32.909 31.823 -0.103 0.000 1.014 587 V HN 1.042 nan 8.190 nan 0.000 0.425 588 I N -0.370 120.184 120.570 -0.026 0.000 3.006 588 I HA 0.809 4.979 4.170 0.000 0.000 0.306 588 I C -1.787 174.376 176.117 0.075 0.000 1.250 588 I CA -0.832 60.537 61.300 0.116 0.000 0.996 588 I CB 2.491 40.570 38.000 0.132 0.000 1.261 588 I HN 0.711 nan 8.210 nan 0.000 0.442 589 W N 3.617 124.977 121.300 0.099 0.000 2.478 589 W HA 0.609 5.269 4.660 -0.000 0.000 0.318 589 W C 0.562 177.155 176.519 0.123 0.000 1.062 589 W CA -0.512 56.898 57.345 0.108 0.000 1.210 589 W CB 1.519 31.058 29.460 0.131 0.000 1.325 589 W HN 0.389 nan 8.180 nan 0.000 0.496 590 L N 2.346 123.763 121.223 0.322 0.000 2.354 590 L HA 0.080 4.420 4.340 0.000 0.000 0.212 590 L C 0.165 177.193 176.870 0.263 0.000 1.091 590 L CA 0.672 55.670 54.840 0.263 0.000 0.828 590 L CB -0.368 41.830 42.059 0.232 0.000 0.973 590 L HN 0.610 nan 8.230 nan 0.000 0.461 591 N N -2.593 116.294 118.700 0.312 0.000 3.308 591 N HA -0.037 4.704 4.740 0.000 0.000 0.276 591 N C 0.003 175.726 175.510 0.355 0.000 1.533 591 N CA -0.552 52.661 53.050 0.272 0.000 0.878 591 N CB 0.227 38.836 38.487 0.202 0.000 1.566 591 N HN 0.017 nan 8.380 nan 0.000 0.546 592 E N -1.559 118.805 120.200 0.273 0.000 2.463 592 E HA -0.103 4.247 4.350 0.000 0.000 0.201 592 E C -0.033 176.707 176.600 0.233 0.000 1.045 592 E CA 1.477 58.042 56.400 0.276 0.000 0.872 592 E CB -0.465 29.442 29.700 0.346 0.000 0.797 592 E HN 0.716 nan 8.360 nan 0.000 0.538 593 T N -2.831 111.837 114.554 0.192 0.000 3.209 593 T HA 0.174 4.524 4.350 0.000 0.000 0.295 593 T C 0.028 174.784 174.700 0.092 0.000 0.977 593 T CA -0.503 61.622 62.100 0.041 0.000 0.922 593 T CB 0.736 69.531 68.868 -0.121 0.000 1.152 593 T HN -0.058 nan 8.240 nan 0.000 0.527 594 T N 2.387 117.046 114.554 0.175 0.000 2.881 594 T HA 0.672 5.022 4.350 0.000 0.000 0.291 594 T C -0.682 174.012 174.700 -0.011 0.000 0.990 594 T CA -0.486 61.671 62.100 0.096 0.000 0.976 594 T CB 1.468 70.423 68.868 0.145 0.000 0.970 594 T HN 0.277 nan 8.240 nan 0.000 0.438 595 I N 2.542 123.021 120.570 -0.151 0.000 2.603 595 I HA 0.640 4.810 4.170 0.000 0.000 0.300 595 I C -0.630 175.401 176.117 -0.143 0.000 1.017 595 I CA -1.228 59.876 61.300 -0.327 0.000 1.098 595 I CB 2.142 39.781 38.000 -0.602 0.000 1.279 595 I HN 0.260 nan 8.210 nan 0.000 0.437 596 V N 3.840 123.609 119.914 -0.241 0.000 2.540 596 V HA 0.549 4.669 4.120 0.000 0.000 0.302 596 V C -0.211 175.737 176.094 -0.243 0.000 1.035 596 V CA -0.474 61.555 62.300 -0.452 0.000 0.873 596 V CB 1.833 33.261 31.823 -0.658 0.000 0.992 596 V HN 0.881 nan 8.190 nan 0.000 0.428 597 S N 2.948 118.563 115.700 -0.142 0.000 2.599 597 S HA 0.981 5.451 4.470 0.000 0.000 0.294 597 S C -0.593 173.995 174.600 -0.020 0.000 1.094 597 S CA -0.432 57.763 58.200 -0.008 0.000 0.931 597 S CB 2.344 65.671 63.200 0.212 0.000 1.093 597 S HN 1.488 nan 8.310 nan 0.000 0.488 598 A N 0.680 123.413 122.820 -0.144 0.000 2.449 598 A HA 0.945 5.265 4.320 0.000 0.000 0.302 598 A C -0.008 177.355 177.584 -0.368 0.000 1.048 598 A CA -0.437 51.517 52.037 -0.138 0.000 0.708 598 A CB 1.382 20.319 19.000 -0.105 0.000 1.274 598 A HN 1.518 nan 8.150 nan 0.000 0.410 599 G N -0.739 107.882 108.800 -0.299 0.000 2.816 599 G HA2 0.456 4.416 3.960 0.000 0.000 0.288 599 G HA3 0.456 4.416 3.960 0.000 0.000 0.288 599 G C 0.257 175.113 174.900 -0.074 0.000 1.334 599 G CA -0.271 44.646 45.100 -0.304 0.000 0.978 599 G HN 0.681 nan 8.290 nan 0.000 0.493 600 Q N -0.277 119.491 119.800 -0.054 0.000 2.297 600 Q HA -0.108 4.232 4.340 0.000 0.000 0.208 600 Q C 1.703 177.736 176.000 0.055 0.000 0.981 600 Q CA 2.232 58.031 55.803 -0.007 0.000 0.876 600 Q CB 0.022 28.757 28.738 -0.005 0.000 0.921 600 Q HN 0.650 nan 8.270 nan 0.000 0.446 601 D N -2.149 118.318 120.400 0.111 0.000 2.349 601 D HA 0.019 4.659 4.640 0.000 0.000 0.224 601 D C 0.078 176.500 176.300 0.204 0.000 1.029 601 D CA 0.752 54.860 54.000 0.180 0.000 0.879 601 D CB -0.047 40.895 40.800 0.237 0.000 0.906 601 D HN 0.099 nan 8.370 nan 0.000 0.528 602 S N -1.474 114.318 115.700 0.153 0.000 3.018 602 S HA -0.208 4.262 4.470 0.000 0.000 0.274 602 S C -0.165 174.555 174.600 0.199 0.000 1.300 602 S CA 0.486 58.782 58.200 0.161 0.000 1.179 602 S CB -2.374 60.939 63.200 0.188 0.000 1.427 602 S HN 0.641 nan 8.310 nan 0.000 0.668 603 N N 0.151 118.988 118.700 0.228 0.000 2.487 603 N HA 0.685 5.425 4.740 0.000 0.000 0.292 603 N C -0.590 175.026 175.510 0.176 0.000 1.108 603 N CA -0.408 52.767 53.050 0.207 0.000 0.956 603 N CB 0.961 39.562 38.487 0.190 0.000 1.176 603 N HN 0.223 nan 8.380 nan 0.000 0.484 604 I N 1.707 122.284 120.570 0.011 0.000 2.418 604 I HA 0.299 4.469 4.170 0.000 0.000 0.287 604 I C -0.588 175.341 176.117 -0.313 0.000 1.008 604 I CA -0.581 60.618 61.300 -0.168 0.000 1.104 604 I CB 1.324 39.112 38.000 -0.353 0.000 1.264 604 I HN 0.303 nan 8.210 nan 0.000 0.438 605 K N 5.896 126.083 120.400 -0.355 0.000 2.259 605 K HA 0.626 4.946 4.320 0.000 0.000 0.252 605 K C -1.400 174.701 176.600 -0.831 0.000 0.936 605 K CA -0.677 55.287 56.287 -0.540 0.000 0.810 605 K CB 2.375 34.548 32.500 -0.545 0.000 1.143 605 K HN 0.210 nan 8.250 nan 0.000 0.427 606 F N 1.205 120.671 119.950 -0.807 0.000 2.436 606 F HA 0.418 4.945 4.527 0.000 0.000 0.340 606 F C -0.716 174.632 175.800 -0.754 0.000 1.113 606 F CA -0.473 57.160 58.000 -0.613 0.000 1.022 606 F CB 1.016 39.739 39.000 -0.462 0.000 1.128 606 F HN 0.396 nan 8.300 nan 0.000 0.466 607 W N 2.075 123.354 121.300 -0.034 0.000 2.739 607 W HA 0.394 5.054 4.660 0.000 0.000 0.331 607 W C -0.582 175.913 176.519 -0.040 0.000 1.049 607 W CA -0.797 56.523 57.345 -0.042 0.000 1.234 607 W CB 1.340 30.725 29.460 -0.126 0.000 1.404 607 W HN 0.326 nan 8.180 nan 0.000 0.477 608 N N 1.997 120.826 118.700 0.215 0.000 2.426 608 N HA 0.513 5.253 4.740 0.000 0.000 0.257 608 N C -1.596 173.991 175.510 0.128 0.000 1.002 608 N CA -0.230 52.891 53.050 0.118 0.000 0.942 608 N CB 0.969 39.497 38.487 0.070 0.000 1.112 608 N HN 0.238 nan 8.380 nan 0.000 0.499 609 V N 6.215 126.157 119.914 0.047 0.000 2.340 609 V HA 0.421 4.541 4.120 0.000 0.000 0.277 609 V C -1.959 174.089 176.094 -0.077 0.000 1.017 609 V CA -1.389 60.922 62.300 0.018 0.000 0.820 609 V CB 0.923 32.720 31.823 -0.042 0.000 1.028 609 V HN 0.704 nan 8.190 nan 0.000 0.436 610 P HA 0.264 nan 4.420 nan 0.000 0.273 610 P C -0.096 177.120 177.300 -0.139 0.000 1.250 610 P CA -0.210 62.814 63.100 -0.127 0.000 0.793 610 P CB 0.934 32.626 31.700 -0.013 0.000 1.011 611 F N 0.000 120.004 119.950 0.090 0.000 2.286 611 F HA 0.000 4.527 4.527 0.000 0.000 0.279 611 F CA 0.000 58.047 58.000 0.079 0.000 1.383 611 F CB 0.000 39.044 39.000 0.074 0.000 1.145 611 F HN 0.000 nan 8.300 nan 0.000 0.574