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 2wn2_1_B DATA FIRST_RESID 2 DATA SEQUENCE STQGLVQLLA NAQCHLRTST NYNGVHTQFN SALNYKNNGT NTIDGSEAWC DATA SEQUENCE SSIVDTNQYI VAGCEVPRTF MCVALQGRGD ADQWVTSYKI RYSLDNVSWF DATA SEQUENCE EYRNGAAVTG VTDRNTVVNH FFDTPIRARS IAIHPLTWNG HISLRCEFYT DATA SEQUENCE QPVQSSVTQV GADIYTGDNC ALNTGSGKRE VVVPVKFQFE FATLPKVALN DATA SEQUENCE FDQIDCTDAT NQTRIGVQPR NITTKGFDCV FYTWNENKVY SLRADYIATA DATA SEQUENCE LE 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 0.000 174.643 174.600 0.072 0.000 1.055 2 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 2 S CB 0.000 63.212 63.200 0.021 0.000 0.593 3 T N -0.126 114.424 114.554 -0.007 0.000 3.174 3 T HA 0.343 4.695 4.350 0.004 0.000 0.269 3 T C 0.274 174.981 174.700 0.011 0.000 1.017 3 T CA -0.296 61.761 62.100 -0.072 0.000 0.899 3 T CB 0.123 68.685 68.868 -0.510 0.000 1.077 3 T HN 0.458 nan 8.240 nan 0.000 0.552 4 Q N 0.833 120.645 119.800 0.020 0.000 2.349 4 Q HA 0.350 4.692 4.340 0.004 0.000 0.287 4 Q C 1.412 177.438 176.000 0.042 0.000 1.044 4 Q CA 1.423 57.245 55.803 0.031 0.000 0.918 4 Q CB -0.019 28.729 28.738 0.015 0.000 1.242 4 Q HN 0.689 nan 8.270 nan 0.000 0.405 5 G N 2.907 111.736 108.800 0.048 0.000 2.184 5 G HA2 -0.265 3.697 3.960 0.004 0.000 0.264 5 G HA3 -0.265 3.697 3.960 0.004 0.000 0.264 5 G C -0.019 174.917 174.900 0.060 0.000 0.975 5 G CA 0.399 45.526 45.100 0.045 0.000 0.642 5 G HN 0.513 nan 8.290 nan 0.000 0.536 6 L N 0.596 121.876 121.223 0.095 0.000 2.360 6 L HA 0.625 4.968 4.340 0.004 0.000 0.271 6 L C 0.888 177.837 176.870 0.132 0.000 1.057 6 L CA -1.287 53.628 54.840 0.125 0.000 0.803 6 L CB 1.663 43.836 42.059 0.190 0.000 1.207 6 L HN -0.091 nan 8.230 nan 0.000 0.445 7 V N 1.819 121.782 119.914 0.082 0.000 2.488 7 V HA 0.057 4.179 4.120 0.004 0.000 0.277 7 V C 0.176 176.281 176.094 0.018 0.000 1.046 7 V CA -0.341 61.981 62.300 0.038 0.000 0.986 7 V CB 0.951 32.766 31.823 -0.014 0.000 0.989 7 V HN 0.722 nan 8.190 nan 0.000 0.475 8 Q N 4.476 124.265 119.800 -0.019 0.000 2.389 8 Q HA 0.302 4.644 4.340 0.004 0.000 0.244 8 Q C 0.896 176.834 176.000 -0.103 0.000 1.056 8 Q CA -0.219 55.483 55.803 -0.168 0.000 0.908 8 Q CB 0.945 29.627 28.738 -0.093 0.000 1.273 8 Q HN 0.691 nan 8.270 nan 0.000 0.471 9 L N 1.722 122.891 121.223 -0.090 0.000 1.989 9 L HA -0.264 4.079 4.340 0.004 0.000 0.211 9 L C 1.588 178.469 176.870 0.018 0.000 1.071 9 L CA 1.197 56.035 54.840 -0.003 0.000 0.749 9 L CB -0.218 41.891 42.059 0.083 0.000 0.890 9 L HN 0.636 nan 8.230 nan 0.000 0.431 10 L N -0.271 120.965 121.223 0.022 0.000 2.027 10 L HA -0.142 4.201 4.340 0.004 0.000 0.206 10 L C 2.776 179.658 176.870 0.019 0.000 1.074 10 L CA 1.911 56.770 54.840 0.032 0.000 0.745 10 L CB -1.054 41.023 42.059 0.030 0.000 0.898 10 L HN 0.170 nan 8.230 nan 0.000 0.433 11 A N -0.534 122.285 122.820 -0.003 0.000 1.917 11 A HA -0.227 4.096 4.320 0.004 0.000 0.219 11 A C 2.020 179.615 177.584 0.018 0.000 1.182 11 A CA 2.010 54.054 52.037 0.012 0.000 0.633 11 A CB -0.657 18.346 19.000 0.004 0.000 0.819 11 A HN 0.561 nan 8.150 nan 0.000 0.448 12 N N -0.566 118.140 118.700 0.010 0.000 2.461 12 N HA 0.200 4.942 4.740 0.004 0.000 0.188 12 N C 0.708 176.231 175.510 0.022 0.000 1.134 12 N CA 0.805 53.863 53.050 0.014 0.000 0.878 12 N CB 0.043 38.535 38.487 0.007 0.000 0.972 12 N HN 0.615 nan 8.380 nan 0.000 0.456 13 A N 0.840 123.678 122.820 0.030 0.000 2.822 13 A HA -0.196 4.126 4.320 0.004 0.000 0.287 13 A C 1.232 178.840 177.584 0.041 0.000 1.479 13 A CA 0.655 52.717 52.037 0.041 0.000 0.779 13 A CB -1.596 17.429 19.000 0.041 0.000 1.022 13 A HN 0.278 nan 8.150 nan 0.000 0.532 14 Q N -1.475 118.345 119.800 0.034 0.000 2.403 14 Q HA 0.139 4.481 4.340 0.004 0.000 0.203 14 Q C 0.867 176.895 176.000 0.046 0.000 0.932 14 Q CA 1.304 57.125 55.803 0.030 0.000 0.945 14 Q CB 0.039 28.782 28.738 0.008 0.000 1.045 14 Q HN 1.374 nan 8.270 nan 0.000 0.511 15 C N -2.014 117.324 119.300 0.063 0.000 2.898 15 C HA 0.662 5.125 4.460 0.004 0.000 0.304 15 C C -0.013 175.038 174.990 0.102 0.000 1.237 15 C CA -1.403 57.663 59.018 0.080 0.000 1.529 15 C CB 1.046 28.831 27.740 0.075 0.000 2.021 15 C HN 0.356 nan 8.230 nan 0.000 0.474 16 H N 0.594 119.680 119.070 0.027 0.000 2.562 16 H HA 0.703 5.261 4.556 0.003 0.000 0.352 16 H C -0.894 174.436 175.328 0.003 0.000 1.125 16 H CA -0.250 55.808 56.048 0.018 0.000 1.379 16 H CB 0.626 30.396 29.762 0.014 0.000 1.464 16 H HN 0.748 nan 8.280 nan 0.000 0.563 17 L N 5.663 126.465 121.223 -0.701 0.000 2.319 17 L HA 0.465 4.807 4.340 0.004 0.000 0.281 17 L C -0.098 176.391 176.870 -0.636 0.000 1.005 17 L CA -0.583 53.964 54.840 -0.488 0.000 0.828 17 L CB 1.428 43.289 42.059 -0.331 0.000 1.227 17 L HN 0.545 nan 8.230 nan 0.000 0.415 18 R N 1.877 122.175 120.500 -0.336 0.000 2.562 18 R HA 0.688 5.030 4.340 0.004 0.000 0.298 18 R C -0.696 175.450 176.300 -0.257 0.000 0.961 18 R CA -0.316 55.658 56.100 -0.210 0.000 0.881 18 R CB 1.890 32.194 30.300 0.006 0.000 1.159 18 R HN 0.711 nan 8.270 nan 0.000 0.450 19 T N -0.216 114.133 114.554 -0.341 0.000 2.932 19 T HA 0.212 4.564 4.350 0.004 0.000 0.289 19 T C 1.195 175.657 174.700 -0.397 0.000 1.039 19 T CA -0.381 61.402 62.100 -0.528 0.000 1.024 19 T CB 1.762 70.168 68.868 -0.769 0.000 1.090 19 T HN 0.609 nan 8.240 nan 0.000 0.496 20 S N 1.248 116.544 115.700 -0.673 0.000 2.345 20 S HA 0.109 4.582 4.470 0.004 0.000 0.220 20 S C 1.057 175.515 174.600 -0.237 0.000 1.031 20 S CA 0.960 58.738 58.200 -0.702 0.000 0.996 20 S CB -0.995 61.567 63.200 -1.063 0.000 0.882 20 S HN 1.406 nan 8.310 nan 0.000 0.445 21 T N -0.642 113.880 114.554 -0.054 0.000 2.853 21 T HA 0.611 4.963 4.350 0.004 0.000 0.311 21 T C -1.860 172.973 174.700 0.221 0.000 1.307 21 T CA -1.115 61.005 62.100 0.032 0.000 1.019 21 T CB 1.630 70.490 68.868 -0.013 0.000 1.264 21 T HN 0.154 nan 8.240 nan 0.000 0.497 22 N N 0.783 119.577 118.700 0.155 0.000 2.354 22 N HA 0.299 5.042 4.740 0.004 0.000 0.287 22 N C 0.022 175.593 175.510 0.102 0.000 1.016 22 N CA -0.715 52.462 53.050 0.212 0.000 0.871 22 N CB 1.804 40.395 38.487 0.172 0.000 1.299 22 N HN 0.742 nan 8.380 nan 0.000 0.482 23 Y N 2.938 123.194 120.300 -0.074 0.000 2.069 23 Y HA -0.325 4.227 4.550 0.004 0.000 0.278 23 Y C 0.763 176.555 175.900 -0.181 0.000 1.175 23 Y CA 2.126 60.104 58.100 -0.203 0.000 1.134 23 Y CB 0.217 38.401 38.460 -0.460 0.000 0.965 23 Y HN 0.794 nan 8.280 nan 0.000 0.498 24 N N -3.434 115.233 118.700 -0.054 0.000 3.526 24 N HA 0.195 4.937 4.740 0.004 0.000 0.328 24 N C 0.732 176.311 175.510 0.116 0.000 1.601 24 N CA -0.060 52.965 53.050 -0.041 0.000 0.834 24 N CB 0.036 38.450 38.487 -0.121 0.000 1.983 24 N HN -0.019 nan 8.380 nan 0.000 0.579 25 G N -1.051 107.809 108.800 0.099 0.000 2.679 25 G HA2 0.107 4.069 3.960 0.004 0.000 0.212 25 G HA3 0.107 4.069 3.960 0.004 0.000 0.212 25 G C 0.718 175.718 174.900 0.165 0.000 1.137 25 G CA 1.009 46.177 45.100 0.113 0.000 0.787 25 G HN 0.879 nan 8.290 nan 0.000 0.534 26 V N -3.295 116.752 119.914 0.220 0.000 3.085 26 V HA 0.447 4.569 4.120 0.004 0.000 0.345 26 V C 0.394 176.522 176.094 0.057 0.000 1.397 26 V CA -0.515 61.878 62.300 0.154 0.000 1.165 26 V CB -0.700 31.182 31.823 0.097 0.000 1.153 26 V HN 0.187 nan 8.190 nan 0.000 0.495 27 H N 0.770 119.903 119.070 0.105 0.000 2.549 27 H HA 0.420 4.978 4.556 0.003 0.000 0.253 27 H C 1.077 176.485 175.328 0.133 0.000 1.170 27 H CA 0.466 56.566 56.048 0.086 0.000 0.943 27 H CB 0.422 30.236 29.762 0.086 0.000 1.849 27 H HN 0.641 nan 8.280 nan 0.000 0.603 28 T N -1.975 112.697 114.554 0.198 0.000 2.852 28 T HA 0.010 4.362 4.350 0.004 0.000 0.281 28 T C 1.632 176.391 174.700 0.099 0.000 0.993 28 T CA -0.810 61.375 62.100 0.143 0.000 0.933 28 T CB 1.106 69.907 68.868 -0.112 0.000 1.187 28 T HN 0.329 nan 8.240 nan 0.000 0.559 29 Q N -0.161 119.567 119.800 -0.120 0.000 2.439 29 Q HA -0.089 4.253 4.340 0.004 0.000 0.211 29 Q C 1.417 177.354 176.000 -0.105 0.000 0.978 29 Q CA 1.132 56.819 55.803 -0.194 0.000 0.897 29 Q CB -0.735 27.772 28.738 -0.385 0.000 0.956 29 Q HN 0.680 nan 8.270 nan 0.000 0.483 30 F N 2.264 122.151 119.950 -0.104 0.000 2.307 30 F HA -0.088 4.441 4.527 0.003 0.000 0.301 30 F C 1.086 176.698 175.800 -0.313 0.000 1.076 30 F CA 0.723 58.642 58.000 -0.135 0.000 1.383 30 F CB -0.375 38.578 39.000 -0.078 0.000 1.055 30 F HN 0.201 nan 8.300 nan 0.000 0.526 31 N N -1.003 117.551 118.700 -0.244 0.000 2.279 31 N HA 0.018 4.760 4.740 0.004 0.000 0.226 31 N C 1.375 176.578 175.510 -0.511 0.000 1.126 31 N CA 0.584 53.120 53.050 -0.857 0.000 0.846 31 N CB -0.154 37.982 38.487 -0.586 0.000 1.050 31 N HN 0.169 nan 8.380 nan 0.000 0.502 32 S N -1.434 114.148 115.700 -0.196 0.000 2.517 32 S HA 0.330 4.802 4.470 0.004 0.000 0.214 32 S C 0.991 175.593 174.600 0.004 0.000 0.991 32 S CA -0.561 57.624 58.200 -0.025 0.000 0.906 32 S CB 0.249 63.451 63.200 0.003 0.000 0.789 32 S HN 0.221 nan 8.310 nan 0.000 0.513 33 A N 2.152 124.978 122.820 0.011 0.000 2.462 33 A HA 0.517 4.839 4.320 0.004 0.000 0.243 33 A C 0.172 177.813 177.584 0.094 0.000 1.076 33 A CA -0.507 51.565 52.037 0.059 0.000 0.773 33 A CB -0.218 18.838 19.000 0.093 0.000 1.010 33 A HN 0.516 nan 8.150 nan 0.000 0.493 34 L N 2.537 123.789 121.223 0.048 0.000 2.593 34 L HA -0.058 4.284 4.340 0.004 0.000 0.287 34 L C 0.815 177.739 176.870 0.090 0.000 1.243 34 L CA 1.402 56.276 54.840 0.057 0.000 0.890 34 L CB -0.443 41.635 42.059 0.032 0.000 1.134 34 L HN 0.878 nan 8.230 nan 0.000 0.502 35 N N 1.877 120.632 118.700 0.092 0.000 2.828 35 N HA -0.342 4.400 4.740 0.004 0.000 0.248 35 N C -0.308 175.260 175.510 0.096 0.000 1.044 35 N CA 1.179 54.276 53.050 0.078 0.000 0.851 35 N CB -1.834 36.684 38.487 0.052 0.000 1.136 35 N HN 0.693 nan 8.380 nan 0.000 0.572 36 Y N 2.104 122.418 120.300 0.023 0.000 2.721 36 Y HA 0.072 4.623 4.550 0.002 0.000 0.329 36 Y C 0.444 176.355 175.900 0.018 0.000 1.211 36 Y CA 0.676 58.790 58.100 0.024 0.000 1.512 36 Y CB 0.411 38.892 38.460 0.036 0.000 1.249 36 Y HN -0.042 nan 8.280 nan 0.000 0.549 37 K N 5.528 125.570 120.400 -0.597 0.000 2.422 37 K HA 0.319 4.641 4.320 0.004 0.000 0.251 37 K C -0.919 175.247 176.600 -0.723 0.000 0.933 37 K CA -1.118 54.861 56.287 -0.513 0.000 0.798 37 K CB 1.485 33.850 32.500 -0.226 0.000 1.238 37 K HN 0.799 nan 8.250 nan 0.000 0.428 38 N N 0.182 118.600 118.700 -0.471 0.000 3.255 38 N HA 0.151 4.893 4.740 0.004 0.000 0.359 38 N C -0.875 174.551 175.510 -0.141 0.000 1.463 38 N CA -0.799 52.066 53.050 -0.308 0.000 0.695 38 N CB 0.018 38.413 38.487 -0.152 0.000 1.581 38 N HN 0.310 nan 8.380 nan 0.000 0.622 39 N N -0.784 117.872 118.700 -0.074 0.000 2.415 39 N HA 0.219 4.961 4.740 0.004 0.000 0.250 39 N C 0.737 176.228 175.510 -0.032 0.000 1.127 39 N CA 0.024 53.047 53.050 -0.046 0.000 0.945 39 N CB 0.328 38.800 38.487 -0.025 0.000 1.196 39 N HN 0.727 nan 8.380 nan 0.000 0.499 40 G N 1.588 110.367 108.800 -0.035 0.000 2.598 40 G HA2 -0.184 3.778 3.960 0.004 0.000 0.215 40 G HA3 -0.184 3.778 3.960 0.004 0.000 0.215 40 G C 1.154 176.047 174.900 -0.012 0.000 1.131 40 G CA 1.121 46.208 45.100 -0.021 0.000 0.785 40 G HN 0.647 nan 8.290 nan 0.000 0.539 41 T N -3.377 111.170 114.554 -0.012 0.000 3.069 41 T HA 0.213 4.566 4.350 0.004 0.000 0.252 41 T C 0.495 175.194 174.700 -0.002 0.000 1.053 41 T CA -0.418 61.678 62.100 -0.006 0.000 0.964 41 T CB 0.306 69.169 68.868 -0.007 0.000 1.005 41 T HN 0.052 nan 8.240 nan 0.000 0.532 42 N N 1.464 120.164 118.700 -0.001 0.000 2.410 42 N HA 0.240 4.982 4.740 0.004 0.000 0.287 42 N C 0.931 176.446 175.510 0.009 0.000 1.044 42 N CA -0.051 53.001 53.050 0.005 0.000 0.881 42 N CB 2.323 40.812 38.487 0.004 0.000 1.405 42 N HN 0.235 nan 8.380 nan 0.000 0.490 43 T N 0.389 114.952 114.554 0.015 0.000 3.035 43 T HA -0.083 4.270 4.350 0.004 0.000 0.268 43 T C 1.903 176.621 174.700 0.030 0.000 1.109 43 T CA 0.827 62.940 62.100 0.022 0.000 1.119 43 T CB -0.401 68.484 68.868 0.029 0.000 0.900 43 T HN 0.639 nan 8.240 nan 0.000 0.503 44 I N 1.102 121.690 120.570 0.029 0.000 2.676 44 I HA -0.008 4.164 4.170 0.004 0.000 0.259 44 I C 1.609 177.751 176.117 0.042 0.000 1.194 44 I CA 1.423 62.746 61.300 0.038 0.000 1.473 44 I CB -0.497 37.523 38.000 0.032 0.000 1.096 44 I HN 0.092 nan 8.210 nan 0.000 0.443 45 D N 1.090 121.510 120.400 0.034 0.000 2.328 45 D HA 0.230 4.872 4.640 0.004 0.000 0.226 45 D C 1.220 177.537 176.300 0.027 0.000 1.066 45 D CA 0.709 54.736 54.000 0.045 0.000 0.861 45 D CB -0.135 40.697 40.800 0.053 0.000 0.912 45 D HN 0.573 nan 8.370 nan 0.000 0.521 46 G N 0.817 109.603 108.800 -0.024 0.000 2.525 46 G HA2 -0.214 3.748 3.960 0.004 0.000 0.248 46 G HA3 -0.214 3.748 3.960 0.004 0.000 0.248 46 G C -0.093 174.675 174.900 -0.220 0.000 1.238 46 G CA 0.270 45.257 45.100 -0.189 0.000 0.926 46 G HN 0.913 nan 8.290 nan 0.000 0.574 47 S N -0.200 115.238 115.700 -0.437 0.000 2.616 47 S HA 0.628 5.100 4.470 0.004 0.000 0.277 47 S C 0.071 174.696 174.600 0.041 0.000 1.234 47 S CA 0.041 58.102 58.200 -0.231 0.000 1.028 47 S CB 1.944 64.949 63.200 -0.325 0.000 0.988 47 S HN 0.682 nan 8.310 nan 0.000 0.522 48 E N 1.275 121.548 120.200 0.122 0.000 2.110 48 E HA 0.509 4.861 4.350 0.004 0.000 0.300 48 E C -0.107 176.612 176.600 0.198 0.000 1.278 48 E CA -0.298 56.280 56.400 0.297 0.000 1.365 48 E CB -0.108 29.700 29.700 0.179 0.000 1.283 48 E HN 0.763 nan 8.360 nan 0.000 0.490 49 A N 1.355 124.237 122.820 0.104 0.000 2.549 49 A HA 0.202 4.524 4.320 0.004 0.000 0.297 49 A C -2.121 175.493 177.584 0.050 0.000 0.983 49 A CA -1.063 51.010 52.037 0.061 0.000 0.654 49 A CB 0.164 19.187 19.000 0.038 0.000 1.319 49 A HN 0.391 nan 8.150 nan 0.000 0.428 50 W N 1.905 123.170 121.300 -0.058 0.000 2.304 50 W HA 0.578 5.239 4.660 0.002 0.000 0.313 50 W C -0.677 175.846 176.519 0.007 0.000 1.323 50 W CA -0.439 56.881 57.345 -0.042 0.000 1.223 50 W CB 0.781 30.198 29.460 -0.072 0.000 1.237 50 W HN 0.769 nan 8.180 nan 0.000 0.535 51 C N 6.052 124.934 119.300 -0.698 0.000 2.441 51 C HA 0.598 5.060 4.460 0.004 0.000 0.318 51 C C 0.655 175.189 174.990 -0.761 0.000 1.222 51 C CA -0.822 57.758 59.018 -0.730 0.000 1.474 51 C CB 0.486 28.038 27.740 -0.314 0.000 2.125 51 C HN 0.744 nan 8.230 nan 0.000 0.479 52 S N 1.633 116.853 115.700 -0.800 0.000 2.600 52 S HA 0.307 4.779 4.470 0.004 0.000 0.265 52 S C 0.969 175.570 174.600 0.002 0.000 1.325 52 S CA 0.253 58.229 58.200 -0.373 0.000 1.002 52 S CB 0.928 63.860 63.200 -0.446 0.000 0.921 52 S HN 1.057 nan 8.310 nan 0.000 0.554 53 S N 0.571 116.287 115.700 0.027 0.000 2.475 53 S HA 0.268 4.740 4.470 0.004 0.000 0.224 53 S C 0.429 175.031 174.600 0.004 0.000 1.042 53 S CA -0.363 57.887 58.200 0.083 0.000 0.935 53 S CB -0.637 62.559 63.200 -0.006 0.000 0.801 53 S HN 0.677 nan 8.310 nan 0.000 0.509 54 I N 2.512 123.035 120.570 -0.078 0.000 2.353 54 I HA 0.362 4.534 4.170 0.004 0.000 0.293 54 I C -1.010 174.963 176.117 -0.241 0.000 0.992 54 I CA -0.836 60.397 61.300 -0.111 0.000 1.268 54 I CB 1.947 39.896 38.000 -0.085 0.000 1.387 54 I HN -0.024 nan 8.210 nan 0.000 0.478 55 V N 6.045 125.808 119.914 -0.251 0.000 2.277 55 V HA 0.344 4.466 4.120 0.004 0.000 0.269 55 V C -0.546 175.433 176.094 -0.191 0.000 1.036 55 V CA -0.234 61.809 62.300 -0.429 0.000 0.821 55 V CB 0.324 31.889 31.823 -0.431 0.000 1.052 55 V HN 0.896 nan 8.190 nan 0.000 0.462 56 D N 2.295 122.562 120.400 -0.221 0.000 2.838 56 D HA 0.178 4.820 4.640 0.004 0.000 0.334 56 D C 0.583 176.960 176.300 0.130 0.000 1.315 56 D CA 0.154 54.197 54.000 0.073 0.000 0.917 56 D CB 1.325 42.158 40.800 0.055 0.000 1.435 56 D HN 0.247 nan 8.370 nan 0.000 0.517 57 T N -2.678 112.026 114.554 0.251 0.000 3.235 57 T HA 0.218 4.571 4.350 0.004 0.000 0.251 57 T C 0.134 174.968 174.700 0.222 0.000 1.060 57 T CA -0.239 62.038 62.100 0.295 0.000 0.949 57 T CB -0.621 68.405 68.868 0.263 0.000 1.020 57 T HN 0.340 nan 8.240 nan 0.000 0.564 58 N N 1.147 119.940 118.700 0.155 0.000 2.204 58 N HA 0.126 4.868 4.740 0.004 0.000 0.219 58 N C -0.055 175.556 175.510 0.169 0.000 1.151 58 N CA -0.122 53.038 53.050 0.184 0.000 0.867 58 N CB 0.508 39.068 38.487 0.121 0.000 1.043 58 N HN 0.453 nan 8.380 nan 0.000 0.516 59 Q N 0.779 120.626 119.800 0.078 0.000 2.256 59 Q HA 0.337 4.679 4.340 0.004 0.000 0.232 59 Q C -0.361 175.649 176.000 0.017 0.000 0.965 59 Q CA -0.288 55.488 55.803 -0.046 0.000 0.908 59 Q CB 1.035 29.732 28.738 -0.069 0.000 1.209 59 Q HN 0.293 nan 8.270 nan 0.000 0.489 60 Y N -2.242 118.044 120.300 -0.022 0.000 2.702 60 Y HA 0.658 5.210 4.550 0.004 0.000 0.336 60 Y C -1.594 174.049 175.900 -0.429 0.000 1.203 60 Y CA -1.280 56.639 58.100 -0.301 0.000 1.072 60 Y CB 0.980 38.938 38.460 -0.836 0.000 1.327 60 Y HN 0.543 nan 8.280 nan 0.000 0.456 61 I N 2.506 122.928 120.570 -0.247 0.000 2.466 61 I HA 0.729 4.901 4.170 0.004 0.000 0.289 61 I C -1.619 174.452 176.117 -0.076 0.000 1.026 61 I CA -1.065 59.985 61.300 -0.417 0.000 1.078 61 I CB 1.492 39.083 38.000 -0.682 0.000 1.249 61 I HN 0.611 nan 8.210 nan 0.000 0.429 62 V N 7.147 127.032 119.914 -0.050 0.000 2.435 62 V HA 0.711 4.833 4.120 0.004 0.000 0.290 62 V C 0.232 176.315 176.094 -0.018 0.000 1.030 62 V CA -0.538 61.770 62.300 0.014 0.000 0.881 62 V CB 1.367 33.211 31.823 0.034 0.000 0.983 62 V HN 0.806 nan 8.190 nan 0.000 0.445 63 A N 3.460 126.265 122.820 -0.024 0.000 2.288 63 A HA 0.844 5.166 4.320 0.004 0.000 0.320 63 A C 0.252 177.827 177.584 -0.017 0.000 1.217 63 A CA -0.182 51.832 52.037 -0.039 0.000 0.840 63 A CB 1.092 20.038 19.000 -0.090 0.000 1.179 63 A HN 1.083 nan 8.150 nan 0.000 0.504 64 G N 0.551 109.385 108.800 0.056 0.000 2.478 64 G HA2 0.515 4.477 3.960 0.004 0.000 0.317 64 G HA3 0.515 4.477 3.960 0.004 0.000 0.317 64 G C -0.830 174.122 174.900 0.087 0.000 1.259 64 G CA -0.302 44.849 45.100 0.085 0.000 0.933 64 G HN 0.815 nan 8.290 nan 0.000 0.478 65 C N 1.720 121.065 119.300 0.075 0.000 2.379 65 C HA 0.402 4.865 4.460 0.004 0.000 0.323 65 C C 1.347 176.362 174.990 0.042 0.000 1.262 65 C CA -0.535 58.519 59.018 0.060 0.000 1.581 65 C CB 1.569 29.346 27.740 0.062 0.000 2.221 65 C HN 0.938 nan 8.230 nan 0.000 0.497 66 E N 0.727 120.945 120.200 0.030 0.000 2.285 66 E HA -0.012 4.340 4.350 0.004 0.000 0.194 66 E C 0.072 176.678 176.600 0.010 0.000 0.997 66 E CA 0.828 57.239 56.400 0.018 0.000 0.845 66 E CB 0.279 29.986 29.700 0.013 0.000 0.782 66 E HN 0.497 nan 8.360 nan 0.000 0.491 67 V N 3.673 123.591 119.914 0.007 0.000 2.370 67 V HA 0.182 4.304 4.120 0.004 0.000 0.279 67 V C -2.268 173.822 176.094 -0.007 0.000 1.029 67 V CA -2.155 60.144 62.300 -0.003 0.000 0.870 67 V CB 1.134 32.951 31.823 -0.010 0.000 0.984 67 V HN -0.015 nan 8.190 nan 0.000 0.451 68 P HA 0.233 nan 4.420 nan 0.000 0.266 68 P C -0.606 176.671 177.300 -0.037 0.000 1.195 68 P CA -0.040 63.059 63.100 -0.001 0.000 0.768 68 P CB 0.540 32.239 31.700 -0.000 0.000 0.838 69 R N 1.106 121.574 120.500 -0.055 0.000 2.854 69 R HA 0.540 4.882 4.340 0.004 0.000 0.271 69 R C -0.520 175.689 176.300 -0.151 0.000 0.994 69 R CA -0.636 55.342 56.100 -0.203 0.000 0.945 69 R CB 0.827 30.799 30.300 -0.547 0.000 1.194 69 R HN 0.273 nan 8.270 nan 0.000 0.476 70 T N 2.492 116.940 114.554 -0.178 0.000 2.781 70 T HA 0.374 4.726 4.350 0.004 0.000 0.305 70 T C -0.382 174.255 174.700 -0.105 0.000 1.001 70 T CA -0.279 61.780 62.100 -0.069 0.000 0.950 70 T CB -0.230 68.622 68.868 -0.026 0.000 0.955 70 T HN 0.174 nan 8.240 nan 0.000 0.471 71 F N 4.110 124.051 119.950 -0.015 0.000 2.444 71 F HA 0.227 4.756 4.527 0.003 0.000 0.360 71 F C 1.516 177.464 175.800 0.248 0.000 1.106 71 F CA -0.722 57.336 58.000 0.098 0.000 1.170 71 F CB 0.813 39.804 39.000 -0.014 0.000 1.113 71 F HN 0.414 nan 8.300 nan 0.000 0.521 72 M N 2.132 121.965 119.600 0.388 0.000 2.447 72 M HA 0.100 4.582 4.480 0.004 0.000 0.266 72 M C 0.276 176.657 176.300 0.135 0.000 1.120 72 M CA 0.614 56.104 55.300 0.318 0.000 1.166 72 M CB -0.312 32.427 32.600 0.231 0.000 1.349 72 M HN 0.555 nan 8.290 nan 0.000 0.463 73 C N -0.003 119.311 119.300 0.023 0.000 3.090 73 C HA 0.683 5.145 4.460 0.004 0.000 0.347 73 C C -1.268 173.673 174.990 -0.082 0.000 1.147 73 C CA -0.907 57.777 59.018 -0.557 0.000 1.305 73 C CB 1.169 28.230 27.740 -1.131 0.000 1.692 73 C HN 0.175 nan 8.230 nan 0.000 0.506 74 V N 5.238 124.968 119.914 -0.306 0.000 2.540 74 V HA 0.890 5.012 4.120 0.004 0.000 0.302 74 V C 0.137 176.162 176.094 -0.114 0.000 1.035 74 V CA 0.358 62.587 62.300 -0.118 0.000 0.873 74 V CB 1.575 33.397 31.823 -0.001 0.000 0.992 74 V HN 1.487 nan 8.190 nan 0.000 0.428 75 A N 6.619 129.392 122.820 -0.079 0.000 2.304 75 A HA 0.846 5.168 4.320 0.004 0.000 0.323 75 A C -1.088 176.438 177.584 -0.096 0.000 1.195 75 A CA -0.534 51.496 52.037 -0.012 0.000 0.826 75 A CB 1.307 20.393 19.000 0.144 0.000 1.184 75 A HN 0.985 nan 8.150 nan 0.000 0.496 76 L N 1.251 122.450 121.223 -0.041 0.000 2.330 76 L HA 0.700 5.042 4.340 0.004 0.000 0.271 76 L C -0.164 176.711 176.870 0.008 0.000 1.013 76 L CA -0.030 54.777 54.840 -0.054 0.000 0.816 76 L CB 1.869 43.902 42.059 -0.044 0.000 1.287 76 L HN 0.861 nan 8.230 nan 0.000 0.435 77 Q N 1.209 121.022 119.800 0.022 0.000 2.435 77 Q HA 0.597 4.939 4.340 0.004 0.000 0.282 77 Q C -0.721 175.329 176.000 0.084 0.000 1.020 77 Q CA -0.538 55.288 55.803 0.039 0.000 0.820 77 Q CB 1.942 30.702 28.738 0.037 0.000 1.436 77 Q HN 0.870 nan 8.270 nan 0.000 0.395 78 G N 1.259 110.118 108.800 0.098 0.000 2.508 78 G HA2 0.265 4.227 3.960 0.004 0.000 0.278 78 G HA3 0.265 4.227 3.960 0.004 0.000 0.278 78 G C -0.777 174.225 174.900 0.169 0.000 1.389 78 G CA -0.508 44.718 45.100 0.210 0.000 1.050 78 G HN 0.641 nan 8.290 nan 0.000 0.522 79 R N -0.533 120.086 120.500 0.199 0.000 2.340 79 R HA 0.331 4.673 4.340 0.004 0.000 0.300 79 R C 1.479 177.857 176.300 0.131 0.000 1.069 79 R CA 0.321 56.503 56.100 0.136 0.000 0.984 79 R CB 0.681 31.038 30.300 0.093 0.000 1.003 79 R HN 0.482 nan 8.270 nan 0.000 0.459 80 G N 2.664 111.526 108.800 0.105 0.000 2.448 80 G HA2 -0.226 3.736 3.960 0.004 0.000 0.218 80 G HA3 -0.226 3.736 3.960 0.004 0.000 0.218 80 G C 0.599 175.537 174.900 0.064 0.000 1.135 80 G CA 0.773 45.919 45.100 0.078 0.000 0.784 80 G HN 0.868 nan 8.290 nan 0.000 0.543 81 D N -0.562 119.873 120.400 0.059 0.000 2.433 81 D HA 0.460 5.102 4.640 0.004 0.000 0.211 81 D C 0.658 176.982 176.300 0.039 0.000 1.114 81 D CA 0.495 54.518 54.000 0.038 0.000 0.837 81 D CB 0.533 41.345 40.800 0.019 0.000 0.984 81 D HN 0.292 nan 8.370 nan 0.000 0.505 82 A N 0.102 122.957 122.820 0.059 0.000 2.610 82 A HA 0.415 4.737 4.320 0.004 0.000 0.291 82 A C -1.537 176.110 177.584 0.105 0.000 1.086 82 A CA -0.741 51.325 52.037 0.050 0.000 0.677 82 A CB 1.206 20.202 19.000 -0.007 0.000 1.278 82 A HN -0.113 nan 8.150 nan 0.000 0.414 83 D N 1.968 122.417 120.400 0.080 0.000 2.688 83 D HA 0.304 4.946 4.640 0.004 0.000 0.228 83 D C -0.448 175.736 176.300 -0.193 0.000 1.116 83 D CA 0.814 54.880 54.000 0.110 0.000 1.023 83 D CB 0.052 40.888 40.800 0.060 0.000 1.100 83 D HN 0.425 nan 8.370 nan 0.000 0.487 84 Q N 0.989 120.773 119.800 -0.026 0.000 2.321 84 Q HA 0.610 4.952 4.340 0.004 0.000 0.270 84 Q C -0.964 175.115 176.000 0.131 0.000 1.032 84 Q CA -1.078 54.649 55.803 -0.127 0.000 0.784 84 Q CB 2.248 30.950 28.738 -0.060 0.000 1.264 84 Q HN 0.359 nan 8.270 nan 0.000 0.448 85 W N -0.379 120.973 121.300 0.087 0.000 3.059 85 W HA 0.627 5.289 4.660 0.003 0.000 0.329 85 W C -2.106 174.503 176.519 0.150 0.000 1.246 85 W CA -0.975 56.424 57.345 0.089 0.000 1.190 85 W CB 0.189 29.696 29.460 0.078 0.000 1.423 85 W HN 0.215 nan 8.180 nan 0.000 0.571 86 V N 2.611 122.790 119.914 0.442 0.000 2.364 86 V HA 0.256 4.378 4.120 0.004 0.000 0.272 86 V C 1.022 177.384 176.094 0.446 0.000 1.036 86 V CA 0.329 62.867 62.300 0.398 0.000 0.880 86 V CB 0.993 32.995 31.823 0.299 0.000 0.991 86 V HN 0.815 nan 8.190 nan 0.000 0.460 87 T N 0.314 115.110 114.554 0.403 0.000 3.035 87 T HA 0.115 4.467 4.350 0.004 0.000 0.259 87 T C 0.674 175.528 174.700 0.257 0.000 1.078 87 T CA 0.591 62.891 62.100 0.333 0.000 1.132 87 T CB 0.146 69.166 68.868 0.254 0.000 0.900 87 T HN 0.788 nan 8.240 nan 0.000 0.480 88 S N 0.159 116.028 115.700 0.282 0.000 2.565 88 S HA 0.681 5.153 4.470 0.004 0.000 0.269 88 S C -1.616 173.194 174.600 0.349 0.000 1.153 88 S CA -1.177 57.151 58.200 0.213 0.000 0.835 88 S CB 1.676 64.925 63.200 0.081 0.000 1.122 88 S HN 0.743 nan 8.310 nan 0.000 0.462 89 Y N -1.036 119.364 120.300 0.166 0.000 2.656 89 Y HA 0.780 5.332 4.550 0.004 0.000 0.334 89 Y C -1.215 174.808 175.900 0.206 0.000 1.179 89 Y CA -1.233 56.994 58.100 0.212 0.000 1.050 89 Y CB 0.663 39.262 38.460 0.232 0.000 1.308 89 Y HN 1.015 nan 8.280 nan 0.000 0.456 90 K N 1.801 122.433 120.400 0.386 0.000 2.238 90 K HA 0.798 5.120 4.320 0.004 0.000 0.239 90 K C -1.458 175.453 176.600 0.519 0.000 0.987 90 K CA -0.821 55.659 56.287 0.322 0.000 0.857 90 K CB 2.366 34.993 32.500 0.211 0.000 1.154 90 K HN 0.637 nan 8.250 nan 0.000 0.439 91 I N 1.711 122.572 120.570 0.485 0.000 2.465 91 I HA 0.392 4.564 4.170 0.004 0.000 0.291 91 I C -0.318 176.051 176.117 0.421 0.000 1.014 91 I CA -0.718 60.894 61.300 0.520 0.000 1.093 91 I CB 1.791 40.120 38.000 0.549 0.000 1.267 91 I HN 0.704 nan 8.210 nan 0.000 0.431 92 R N 5.376 126.116 120.500 0.401 0.000 2.854 92 R HA 0.727 5.069 4.340 0.004 0.000 0.271 92 R C -1.563 174.987 176.300 0.416 0.000 0.994 92 R CA -0.784 55.521 56.100 0.342 0.000 0.945 92 R CB 2.915 33.376 30.300 0.267 0.000 1.194 92 R HN 0.591 nan 8.270 nan 0.000 0.476 93 Y N -2.647 117.741 120.300 0.146 0.000 2.656 93 Y HA 0.669 5.221 4.550 0.003 0.000 0.334 93 Y C -1.214 174.210 175.900 -0.793 0.000 1.179 93 Y CA -1.029 56.843 58.100 -0.380 0.000 1.050 93 Y CB 1.871 40.110 38.460 -0.368 0.000 1.308 93 Y HN 0.472 nan 8.280 nan 0.000 0.456 94 S N 1.454 116.532 115.700 -1.037 0.000 2.548 94 S HA 0.488 4.960 4.470 0.004 0.000 0.276 94 S C -0.713 173.664 174.600 -0.370 0.000 1.129 94 S CA -0.598 57.048 58.200 -0.924 0.000 0.931 94 S CB 1.609 63.735 63.200 -1.789 0.000 1.068 94 S HN 0.908 nan 8.310 nan 0.000 0.480 95 L N 3.885 125.039 121.223 -0.116 0.000 2.200 95 L HA 0.351 4.693 4.340 0.004 0.000 0.200 95 L C 1.731 178.566 176.870 -0.058 0.000 1.072 95 L CA 2.015 56.828 54.840 -0.044 0.000 0.787 95 L CB -0.442 41.630 42.059 0.022 0.000 0.957 95 L HN 0.849 nan 8.230 nan 0.000 0.459 96 D N -1.957 118.415 120.400 -0.048 0.000 2.339 96 D HA -0.053 4.589 4.640 0.004 0.000 0.217 96 D C 0.396 176.675 176.300 -0.034 0.000 1.050 96 D CA 0.323 54.308 54.000 -0.025 0.000 0.856 96 D CB -0.736 40.069 40.800 0.007 0.000 0.922 96 D HN 0.544 nan 8.370 nan 0.000 0.518 97 N N -1.423 117.220 118.700 -0.094 0.000 2.741 97 N HA -0.173 4.569 4.740 0.004 0.000 0.250 97 N C 0.191 175.746 175.510 0.076 0.000 1.115 97 N CA 0.588 53.631 53.050 -0.013 0.000 0.724 97 N CB -1.064 37.446 38.487 0.038 0.000 1.090 97 N HN 0.179 nan 8.380 nan 0.000 0.558 98 V N -2.162 117.772 119.914 0.034 0.000 3.029 98 V HA 0.169 4.291 4.120 0.004 0.000 0.230 98 V C 0.702 176.832 176.094 0.059 0.000 1.254 98 V CA 0.708 63.044 62.300 0.060 0.000 1.276 98 V CB 0.980 32.819 31.823 0.028 0.000 1.080 98 V HN 0.152 nan 8.190 nan 0.000 0.495 99 S N 0.210 115.890 115.700 -0.033 0.000 2.442 99 S HA 0.498 4.970 4.470 0.004 0.000 0.297 99 S C -1.335 173.018 174.600 -0.411 0.000 1.131 99 S CA -0.406 57.683 58.200 -0.185 0.000 1.092 99 S CB 0.799 63.883 63.200 -0.194 0.000 0.998 99 S HN 0.349 nan 8.310 nan 0.000 0.478 100 W N 2.327 123.236 121.300 -0.651 0.000 2.578 100 W HA 0.702 5.364 4.660 0.003 0.000 0.346 100 W C -0.734 175.110 176.519 -1.124 0.000 1.075 100 W CA -0.644 56.306 57.345 -0.658 0.000 1.233 100 W CB 0.786 30.013 29.460 -0.388 0.000 1.358 100 W HN 0.497 nan 8.180 nan 0.000 0.574 101 F N 0.535 120.293 119.950 -0.319 0.000 2.603 101 F HA 0.396 4.925 4.527 0.004 0.000 0.317 101 F C -0.000 175.552 175.800 -0.413 0.000 1.066 101 F CA -1.359 56.376 58.000 -0.442 0.000 0.941 101 F CB 1.648 40.242 39.000 -0.676 0.000 1.291 101 F HN 0.098 nan 8.300 nan 0.000 0.472 102 E N 0.958 121.168 120.200 0.017 0.000 2.151 102 E HA 0.140 4.492 4.350 0.004 0.000 0.275 102 E C -1.428 175.333 176.600 0.268 0.000 0.936 102 E CA -0.875 55.592 56.400 0.112 0.000 0.777 102 E CB 2.035 31.778 29.700 0.072 0.000 1.108 102 E HN 0.611 nan 8.360 nan 0.000 0.401 103 Y N 2.976 123.443 120.300 0.279 0.000 2.717 103 Y HA -0.122 4.430 4.550 0.004 0.000 0.330 103 Y C 0.727 176.742 175.900 0.191 0.000 1.217 103 Y CA 0.404 58.681 58.100 0.296 0.000 1.506 103 Y CB 0.280 38.920 38.460 0.300 0.000 1.268 103 Y HN 0.669 nan 8.280 nan 0.000 0.561 104 R N 3.699 124.018 120.500 -0.302 0.000 3.641 104 R HA -0.345 3.997 4.340 0.004 0.000 0.286 104 R C -0.134 176.110 176.300 -0.094 0.000 1.153 104 R CA 0.812 56.725 56.100 -0.311 0.000 0.775 104 R CB -1.889 28.112 30.300 -0.497 0.000 1.215 104 R HN 0.940 nan 8.270 nan 0.000 0.474 105 N N -1.304 117.393 118.700 -0.003 0.000 2.710 105 N HA -0.241 4.501 4.740 0.004 0.000 0.249 105 N C 0.855 176.375 175.510 0.017 0.000 1.059 105 N CA 2.095 55.160 53.050 0.024 0.000 0.720 105 N CB -1.225 37.270 38.487 0.013 0.000 0.983 105 N HN 0.894 nan 8.380 nan 0.000 0.544 106 G N -2.576 106.244 108.800 0.033 0.000 2.157 106 G HA2 -0.129 3.833 3.960 0.004 0.000 0.239 106 G HA3 -0.129 3.833 3.960 0.004 0.000 0.239 106 G C 0.294 175.209 174.900 0.024 0.000 0.982 106 G CA 0.753 45.876 45.100 0.038 0.000 0.650 106 G HN 1.070 nan 8.290 nan 0.000 0.527 107 A N 0.158 122.972 122.820 -0.010 0.000 2.425 107 A HA 0.816 5.138 4.320 0.004 0.000 0.242 107 A C 1.107 178.677 177.584 -0.024 0.000 1.077 107 A CA 0.948 52.970 52.037 -0.025 0.000 0.781 107 A CB 0.378 19.344 19.000 -0.057 0.000 1.020 107 A HN 2.117 nan 8.150 nan 0.000 0.494 108 A N 1.075 123.877 122.820 -0.030 0.000 2.462 108 A HA 0.500 4.822 4.320 0.004 0.000 0.243 108 A C 0.022 177.519 177.584 -0.146 0.000 1.076 108 A CA -0.083 51.917 52.037 -0.061 0.000 0.773 108 A CB -0.080 18.901 19.000 -0.032 0.000 1.010 108 A HN 1.073 nan 8.150 nan 0.000 0.493 109 V N 2.193 121.915 119.914 -0.321 0.000 2.513 109 V HA 0.327 4.449 4.120 0.004 0.000 0.299 109 V C 0.550 176.361 176.094 -0.473 0.000 1.035 109 V CA -0.530 61.463 62.300 -0.512 0.000 0.889 109 V CB 1.872 33.161 31.823 -0.891 0.000 0.988 109 V HN 0.949 nan 8.190 nan 0.000 0.440 110 T N 4.255 118.672 114.554 -0.228 0.000 2.834 110 T HA 0.371 4.723 4.350 0.004 0.000 0.298 110 T C 0.764 175.508 174.700 0.073 0.000 0.966 110 T CA 0.546 62.620 62.100 -0.043 0.000 1.141 110 T CB 1.031 69.916 68.868 0.028 0.000 0.905 110 T HN 0.961 nan 8.240 nan 0.000 0.535 111 G N 2.074 110.992 108.800 0.197 0.000 2.975 111 G HA2 0.603 4.565 3.960 0.004 0.000 0.159 111 G HA3 0.603 4.565 3.960 0.004 0.000 0.159 111 G C 0.143 175.162 174.900 0.199 0.000 1.525 111 G CA -0.173 45.136 45.100 0.348 0.000 1.075 111 G HN 0.809 nan 8.290 nan 0.000 0.574 112 V N -3.265 116.756 119.914 0.178 0.000 3.096 112 V HA 0.800 4.922 4.120 0.004 0.000 0.319 112 V C 0.592 176.626 176.094 -0.099 0.000 1.103 112 V CA 0.344 62.652 62.300 0.013 0.000 1.016 112 V CB 1.541 33.337 31.823 -0.045 0.000 1.090 112 V HN 0.990 nan 8.190 nan 0.000 0.449 113 T N -2.117 112.206 114.554 -0.386 0.000 3.111 113 T HA 0.410 4.762 4.350 0.004 0.000 0.284 113 T C -0.129 173.852 174.700 -1.198 0.000 0.983 113 T CA 0.474 62.278 62.100 -0.493 0.000 0.900 113 T CB -0.612 68.163 68.868 -0.155 0.000 1.132 113 T HN 1.166 nan 8.240 nan 0.000 0.531 114 D N -0.317 119.095 120.400 -1.646 0.000 2.779 114 D HA 0.314 4.957 4.640 0.004 0.000 0.331 114 D C 0.799 176.539 176.300 -0.933 0.000 1.331 114 D CA -0.958 52.094 54.000 -1.580 0.000 0.866 114 D CB 0.758 41.174 40.800 -0.641 0.000 1.409 114 D HN -0.127 nan 8.370 nan 0.000 0.486 115 R N -0.836 119.449 120.500 -0.358 0.000 2.075 115 R HA 0.097 4.439 4.340 0.004 0.000 0.232 115 R C 0.808 177.093 176.300 -0.025 0.000 1.126 115 R CA 1.244 57.345 56.100 0.002 0.000 0.963 115 R CB -0.178 30.170 30.300 0.080 0.000 0.858 115 R HN 0.430 nan 8.270 nan 0.000 0.435 116 N N -0.938 117.716 118.700 -0.076 0.000 2.239 116 N HA 0.027 4.769 4.740 0.004 0.000 0.208 116 N C -0.438 175.045 175.510 -0.045 0.000 1.200 116 N CA 0.272 53.302 53.050 -0.034 0.000 0.895 116 N CB 1.108 39.583 38.487 -0.020 0.000 1.085 116 N HN -0.023 nan 8.380 nan 0.000 0.500 117 T N 1.929 116.431 114.554 -0.086 0.000 2.752 117 T HA 0.238 4.590 4.350 0.004 0.000 0.295 117 T C 0.567 175.238 174.700 -0.049 0.000 0.923 117 T CA -0.151 61.909 62.100 -0.068 0.000 1.112 117 T CB 1.588 70.403 68.868 -0.089 0.000 0.884 117 T HN -0.238 nan 8.240 nan 0.000 0.525 118 V N 4.743 124.648 119.914 -0.016 0.000 2.614 118 V HA 0.177 4.299 4.120 0.004 0.000 0.291 118 V C 0.324 176.425 176.094 0.012 0.000 1.049 118 V CA -0.349 61.955 62.300 0.006 0.000 1.038 118 V CB 1.182 33.019 31.823 0.024 0.000 0.980 118 V HN 0.650 nan 8.190 nan 0.000 0.481 119 V N 5.302 125.234 119.914 0.030 0.000 2.350 119 V HA 0.385 4.507 4.120 0.004 0.000 0.285 119 V C -0.044 176.091 176.094 0.069 0.000 1.014 119 V CA -0.923 61.410 62.300 0.055 0.000 0.831 119 V CB 1.535 33.406 31.823 0.080 0.000 1.000 119 V HN 0.839 nan 8.190 nan 0.000 0.433 120 N N 2.548 121.277 118.700 0.049 0.000 2.499 120 N HA 0.304 5.046 4.740 0.004 0.000 0.281 120 N C -0.619 174.916 175.510 0.042 0.000 1.098 120 N CA -0.220 52.822 53.050 -0.013 0.000 0.979 120 N CB 0.948 39.408 38.487 -0.044 0.000 1.121 120 N HN 0.794 nan 8.380 nan 0.000 0.466 121 H N 1.559 120.532 119.070 -0.162 0.000 2.708 121 H HA 0.363 4.921 4.556 0.003 0.000 0.320 121 H C -1.168 173.884 175.328 -0.459 0.000 0.991 121 H CA -0.565 55.385 56.048 -0.162 0.000 1.243 121 H CB 0.038 29.744 29.762 -0.093 0.000 1.446 121 H HN 0.303 nan 8.280 nan 0.000 0.502 122 F N 5.537 125.042 119.950 -0.742 0.000 2.424 122 F HA 0.225 4.754 4.527 0.004 0.000 0.356 122 F C -0.091 175.297 175.800 -0.687 0.000 1.110 122 F CA -0.340 57.310 58.000 -0.584 0.000 1.161 122 F CB 0.232 39.058 39.000 -0.291 0.000 1.115 122 F HN 0.476 nan 8.300 nan 0.000 0.507 123 F N 3.089 122.995 119.950 -0.073 0.000 2.563 123 F HA -0.013 4.516 4.527 0.003 0.000 0.363 123 F C 1.620 177.526 175.800 0.177 0.000 1.123 123 F CA -0.133 57.882 58.000 0.025 0.000 1.307 123 F CB 0.275 39.211 39.000 -0.106 0.000 1.115 123 F HN 0.519 nan 8.300 nan 0.000 0.592 124 D N 0.726 121.466 120.400 0.566 0.000 2.149 124 D HA -0.132 4.510 4.640 0.004 0.000 0.194 124 D C 0.574 177.028 176.300 0.257 0.000 1.001 124 D CA 1.568 55.779 54.000 0.353 0.000 0.849 124 D CB -0.114 40.890 40.800 0.340 0.000 0.939 124 D HN 0.406 nan 8.370 nan 0.000 0.449 125 T N 0.857 115.586 114.554 0.292 0.000 2.886 125 T HA 0.400 4.752 4.350 0.004 0.000 0.292 125 T C -2.624 172.189 174.700 0.187 0.000 1.012 125 T CA -1.393 60.819 62.100 0.186 0.000 0.982 125 T CB 2.561 71.505 68.868 0.127 0.000 1.018 125 T HN -0.250 nan 8.240 nan 0.000 0.451 126 P HA 0.200 nan 4.420 nan 0.000 0.266 126 P C -0.737 176.559 177.300 -0.007 0.000 1.193 126 P CA -0.084 63.100 63.100 0.139 0.000 0.770 126 P CB 0.369 32.140 31.700 0.119 0.000 0.836 127 I N 2.723 123.221 120.570 -0.119 0.000 2.339 127 I HA 0.298 4.470 4.170 0.004 0.000 0.290 127 I C 0.744 176.764 176.117 -0.161 0.000 0.994 127 I CA -0.872 60.204 61.300 -0.373 0.000 1.191 127 I CB 1.289 38.746 38.000 -0.906 0.000 1.343 127 I HN 0.157 nan 8.210 nan 0.000 0.458 128 R N 5.804 126.215 120.500 -0.149 0.000 2.216 128 R HA 0.715 5.057 4.340 0.004 0.000 0.332 128 R C -0.995 175.284 176.300 -0.036 0.000 1.056 128 R CA 0.015 56.090 56.100 -0.042 0.000 0.901 128 R CB 0.620 30.899 30.300 -0.036 0.000 1.039 128 R HN 0.770 nan 8.270 nan 0.000 0.456 129 A N 3.794 126.658 122.820 0.074 0.000 2.610 129 A HA 0.459 4.781 4.320 0.004 0.000 0.291 129 A C -0.267 177.393 177.584 0.127 0.000 1.086 129 A CA -0.776 51.285 52.037 0.041 0.000 0.677 129 A CB 1.430 20.346 19.000 -0.141 0.000 1.278 129 A HN 0.757 nan 8.150 nan 0.000 0.414 130 R N -0.157 120.347 120.500 0.008 0.000 2.103 130 R HA 0.274 4.616 4.340 0.004 0.000 0.212 130 R C -0.020 176.279 176.300 -0.002 0.000 1.107 130 R CA 1.039 57.155 56.100 0.027 0.000 1.025 130 R CB 0.191 30.480 30.300 -0.017 0.000 0.929 130 R HN 0.638 nan 8.270 nan 0.000 0.456 131 S N 0.234 115.836 115.700 -0.163 0.000 2.532 131 S HA 0.538 5.011 4.470 0.004 0.000 0.301 131 S C -0.859 173.528 174.600 -0.354 0.000 1.083 131 S CA -0.630 57.467 58.200 -0.171 0.000 1.025 131 S CB 2.387 65.595 63.200 0.014 0.000 1.056 131 S HN 0.169 nan 8.310 nan 0.000 0.494 132 I N 1.349 121.750 120.570 -0.282 0.000 2.752 132 I HA 0.744 4.916 4.170 0.004 0.000 0.295 132 I C -1.519 174.565 176.117 -0.055 0.000 1.219 132 I CA -0.525 60.567 61.300 -0.346 0.000 1.030 132 I CB 1.634 39.010 38.000 -1.040 0.000 1.259 132 I HN 0.780 nan 8.210 nan 0.000 0.423 133 A N 7.496 130.440 122.820 0.207 0.000 2.422 133 A HA 0.758 5.080 4.320 0.004 0.000 0.302 133 A C -1.302 176.516 177.584 0.391 0.000 1.041 133 A CA -0.487 51.708 52.037 0.262 0.000 0.708 133 A CB 1.246 20.374 19.000 0.214 0.000 1.257 133 A HN 0.600 nan 8.150 nan 0.000 0.414 134 I N 3.031 123.789 120.570 0.312 0.000 2.315 134 I HA 0.264 4.436 4.170 0.004 0.000 0.291 134 I C -0.362 175.895 176.117 0.233 0.000 1.006 134 I CA -0.156 61.327 61.300 0.305 0.000 1.265 134 I CB 0.820 38.887 38.000 0.111 0.000 1.387 134 I HN 0.591 nan 8.210 nan 0.000 0.475 135 H N 6.976 126.252 119.070 0.342 0.000 2.691 135 H HA 0.294 4.853 4.556 0.004 0.000 0.281 135 H C -2.401 173.139 175.328 0.353 0.000 1.121 135 H CA -1.826 54.419 56.048 0.328 0.000 1.254 135 H CB 1.216 31.140 29.762 0.270 0.000 1.390 135 H HN 0.216 nan 8.280 nan 0.000 0.491 136 P HA 0.002 nan 4.420 nan 0.000 0.268 136 P C 0.573 178.148 177.300 0.458 0.000 1.204 136 P CA 0.220 63.563 63.100 0.405 0.000 0.768 136 P CB 1.261 33.118 31.700 0.263 0.000 0.842 137 L N 0.954 122.448 121.223 0.453 0.000 2.547 137 L HA 0.197 4.539 4.340 0.004 0.000 0.218 137 L C 0.947 177.955 176.870 0.230 0.000 1.048 137 L CA 0.632 55.681 54.840 0.348 0.000 0.859 137 L CB 0.097 42.284 42.059 0.213 0.000 1.128 137 L HN 0.424 nan 8.230 nan 0.000 0.483 138 T N -2.547 112.132 114.554 0.208 0.000 2.903 138 T HA 0.551 4.904 4.350 0.004 0.000 0.299 138 T C -1.501 173.284 174.700 0.142 0.000 1.093 138 T CA -0.625 61.384 62.100 -0.152 0.000 1.002 138 T CB 2.194 70.969 68.868 -0.155 0.000 1.127 138 T HN 0.223 nan 8.240 nan 0.000 0.488 139 W N 0.614 121.915 121.300 0.001 0.000 3.074 139 W HA 0.737 5.400 4.660 0.005 0.000 0.332 139 W C -1.610 174.813 176.519 -0.160 0.000 1.253 139 W CA -1.067 56.247 57.345 -0.052 0.000 1.180 139 W CB 0.906 30.311 29.460 -0.091 0.000 1.445 139 W HN 0.820 nan 8.180 nan 0.000 0.573 140 N N 0.647 119.275 118.700 -0.121 0.000 2.444 140 N HA 0.483 5.225 4.740 0.004 0.000 0.262 140 N C 0.822 176.152 175.510 -0.300 0.000 0.974 140 N CA 0.837 53.638 53.050 -0.414 0.000 0.933 140 N CB 1.515 39.314 38.487 -1.147 0.000 1.137 140 N HN 1.229 nan 8.380 nan 0.000 0.498 141 G N 2.080 110.818 108.800 -0.103 0.000 3.444 141 G HA2 -0.310 3.652 3.960 0.004 0.000 0.222 141 G HA3 -0.310 3.652 3.960 0.004 0.000 0.222 141 G C -0.057 174.895 174.900 0.087 0.000 1.358 141 G CA 0.830 45.896 45.100 -0.057 0.000 0.880 141 G HN 0.873 nan 8.290 nan 0.000 0.555 142 H N -1.086 117.940 119.070 -0.074 0.000 3.003 142 H HA 0.603 5.161 4.556 0.004 0.000 0.327 142 H C -0.727 174.348 175.328 -0.423 0.000 1.353 142 H CA -0.741 55.142 56.048 -0.274 0.000 1.142 142 H CB 0.873 30.445 29.762 -0.317 0.000 1.864 142 H HN 0.284 nan 8.280 nan 0.000 0.529 143 I N 3.177 123.149 120.570 -0.996 0.000 2.311 143 I HA 0.236 4.408 4.170 0.004 0.000 0.297 143 I C -0.538 175.290 176.117 -0.483 0.000 1.131 143 I CA 0.488 61.333 61.300 -0.758 0.000 1.289 143 I CB -0.020 37.369 38.000 -1.018 0.000 1.446 143 I HN 0.323 nan 8.210 nan 0.000 0.524 144 S N 7.257 122.808 115.700 -0.248 0.000 2.619 144 S HA 0.795 5.267 4.470 0.004 0.000 0.280 144 S C -0.730 173.853 174.600 -0.029 0.000 1.150 144 S CA -0.700 57.392 58.200 -0.180 0.000 0.978 144 S CB 2.093 65.248 63.200 -0.076 0.000 1.041 144 S HN 0.449 nan 8.310 nan 0.000 0.485 145 L N 0.213 121.444 121.223 0.013 0.000 2.540 145 L HA 0.808 5.150 4.340 0.004 0.000 0.256 145 L C -1.096 175.854 176.870 0.133 0.000 1.001 145 L CA -0.978 53.928 54.840 0.111 0.000 0.843 145 L CB 1.468 43.606 42.059 0.132 0.000 1.436 145 L HN 0.501 nan 8.230 nan 0.000 0.410 146 R N 0.426 120.986 120.500 0.101 0.000 2.778 146 R HA 0.953 5.295 4.340 0.004 0.000 0.277 146 R C -1.028 175.283 176.300 0.018 0.000 0.977 146 R CA -0.346 55.801 56.100 0.078 0.000 0.950 146 R CB 1.993 32.350 30.300 0.095 0.000 1.165 146 R HN 1.074 nan 8.270 nan 0.000 0.474 147 C N -0.812 118.473 119.300 -0.025 0.000 3.318 147 C HA 0.820 5.282 4.460 0.004 0.000 0.322 147 C C -1.308 173.577 174.990 -0.175 0.000 1.398 147 C CA -0.819 58.118 59.018 -0.135 0.000 1.339 147 C CB 1.756 29.357 27.740 -0.232 0.000 1.668 147 C HN 0.877 nan 8.230 nan 0.000 0.462 148 E N -0.342 119.671 120.200 -0.312 0.000 2.366 148 E HA 0.760 5.113 4.350 0.004 0.000 0.278 148 E C -2.087 174.169 176.600 -0.573 0.000 0.923 148 E CA -0.373 55.799 56.400 -0.380 0.000 0.761 148 E CB 1.460 30.920 29.700 -0.400 0.000 1.231 148 E HN 0.591 nan 8.360 nan 0.000 0.443 149 F N 2.552 122.372 119.950 -0.216 0.000 2.495 149 F HA 0.512 5.040 4.527 0.003 0.000 0.327 149 F C -0.695 174.945 175.800 -0.265 0.000 1.103 149 F CA -0.604 57.385 58.000 -0.018 0.000 0.949 149 F CB 1.294 40.462 39.000 0.281 0.000 1.142 149 F HN 0.336 nan 8.300 nan 0.000 0.457 150 Y N 0.861 121.292 120.300 0.220 0.000 2.328 150 Y HA 0.525 5.078 4.550 0.004 0.000 0.336 150 Y C 0.330 176.248 175.900 0.031 0.000 0.960 150 Y CA -1.028 57.114 58.100 0.072 0.000 1.134 150 Y CB 1.823 40.279 38.460 -0.008 0.000 1.166 150 Y HN 0.582 nan 8.280 nan 0.000 0.464 151 T N -0.307 114.270 114.554 0.037 0.000 2.930 151 T HA 0.421 4.773 4.350 0.004 0.000 0.290 151 T C -0.446 174.232 174.700 -0.037 0.000 1.052 151 T CA -1.264 60.760 62.100 -0.126 0.000 1.017 151 T CB 1.520 70.142 68.868 -0.410 0.000 1.137 151 T HN 0.380 nan 8.240 nan 0.000 0.511 152 Q N 1.342 121.114 119.800 -0.047 0.000 2.395 152 Q HA 0.263 4.605 4.340 0.004 0.000 0.271 152 Q C -2.285 173.691 176.000 -0.040 0.000 1.026 152 Q CA -1.447 54.345 55.803 -0.018 0.000 0.900 152 Q CB -0.039 28.691 28.738 -0.014 0.000 1.266 152 Q HN 0.502 nan 8.270 nan 0.000 0.430 153 P HA -0.034 nan 4.420 nan 0.000 0.267 153 P C -0.524 176.757 177.300 -0.032 0.000 1.200 153 P CA -0.024 63.063 63.100 -0.022 0.000 0.772 153 P CB 0.407 32.102 31.700 -0.007 0.000 0.855 154 V N 0.051 119.944 119.914 -0.035 0.000 2.834 154 V HA 0.549 4.672 4.120 0.004 0.000 0.313 154 V C -0.345 175.737 176.094 -0.021 0.000 1.060 154 V CA -0.705 61.574 62.300 -0.034 0.000 0.989 154 V CB 1.589 33.388 31.823 -0.041 0.000 1.041 154 V HN 0.304 nan 8.190 nan 0.000 0.459 155 Q N 1.571 121.361 119.800 -0.018 0.000 2.342 155 Q HA 0.596 4.938 4.340 0.004 0.000 0.267 155 Q C -0.760 175.236 176.000 -0.008 0.000 1.038 155 Q CA -0.222 55.574 55.803 -0.012 0.000 0.832 155 Q CB 2.076 30.806 28.738 -0.013 0.000 1.323 155 Q HN 0.965 nan 8.270 nan 0.000 0.448 156 S N 0.960 116.658 115.700 -0.002 0.000 2.519 156 S HA 0.620 5.092 4.470 0.004 0.000 0.309 156 S C -0.712 173.895 174.600 0.013 0.000 1.100 156 S CA -0.372 57.832 58.200 0.007 0.000 1.059 156 S CB 0.651 63.858 63.200 0.011 0.000 1.008 156 S HN 0.585 nan 8.310 nan 0.000 0.478 157 S N 3.174 118.886 115.700 0.019 0.000 2.568 157 S HA 0.860 5.332 4.470 0.004 0.000 0.302 157 S C -0.896 173.746 174.600 0.070 0.000 1.082 157 S CA -0.688 57.529 58.200 0.027 0.000 1.009 157 S CB 1.525 64.730 63.200 0.009 0.000 1.069 157 S HN 0.565 nan 8.310 nan 0.000 0.500 158 V N 1.759 121.743 119.914 0.117 0.000 2.531 158 V HA 0.620 4.742 4.120 0.004 0.000 0.301 158 V C -0.398 175.868 176.094 0.286 0.000 1.034 158 V CA -0.431 62.005 62.300 0.227 0.000 0.865 158 V CB 1.835 33.861 31.823 0.339 0.000 0.995 158 V HN 1.078 nan 8.190 nan 0.000 0.424 159 T N 4.825 119.525 114.554 0.243 0.000 2.841 159 T HA 0.561 4.913 4.350 0.004 0.000 0.283 159 T C -0.778 174.027 174.700 0.175 0.000 1.000 159 T CA -0.583 61.634 62.100 0.194 0.000 0.977 159 T CB 1.611 70.536 68.868 0.095 0.000 0.979 159 T HN 0.680 nan 8.240 nan 0.000 0.446 160 Q N 1.637 121.525 119.800 0.147 0.000 2.340 160 Q HA 0.638 4.980 4.340 0.004 0.000 0.268 160 Q C -1.159 174.875 176.000 0.057 0.000 1.031 160 Q CA -0.878 54.940 55.803 0.025 0.000 0.804 160 Q CB 2.793 31.404 28.738 -0.211 0.000 1.286 160 Q HN 0.355 nan 8.270 nan 0.000 0.448 161 V N 1.295 121.181 119.914 -0.046 0.000 2.427 161 V HA 0.714 4.836 4.120 0.004 0.000 0.286 161 V C 0.168 176.034 176.094 -0.379 0.000 1.034 161 V CA -0.438 61.750 62.300 -0.187 0.000 0.893 161 V CB 1.734 33.496 31.823 -0.103 0.000 0.982 161 V HN 0.872 nan 8.190 nan 0.000 0.452 162 G N 3.040 111.281 108.800 -0.931 0.000 2.609 162 G HA2 0.709 4.671 3.960 0.004 0.000 0.308 162 G HA3 0.709 4.671 3.960 0.004 0.000 0.308 162 G C -0.697 173.948 174.900 -0.425 0.000 1.369 162 G CA -0.301 44.296 45.100 -0.838 0.000 0.958 162 G HN 1.035 nan 8.290 nan 0.000 0.499 163 A N 2.518 125.257 122.820 -0.135 0.000 2.312 163 A HA 0.715 5.037 4.320 0.004 0.000 0.326 163 A C 0.124 177.744 177.584 0.061 0.000 1.172 163 A CA -0.356 51.665 52.037 -0.027 0.000 0.821 163 A CB 0.525 19.514 19.000 -0.018 0.000 1.166 163 A HN 0.849 nan 8.150 nan 0.000 0.493 164 D N 0.197 120.659 120.400 0.104 0.000 2.809 164 D HA -0.117 4.525 4.640 0.004 0.000 0.234 164 D C -0.210 176.215 176.300 0.208 0.000 1.111 164 D CA 0.697 54.772 54.000 0.124 0.000 0.726 164 D CB -1.507 39.322 40.800 0.049 0.000 1.089 164 D HN 0.391 nan 8.370 nan 0.000 0.436 165 I N 0.650 121.399 120.570 0.300 0.000 2.533 165 I HA 0.168 4.340 4.170 0.004 0.000 0.284 165 I C 0.546 176.995 176.117 0.552 0.000 1.109 165 I CA 0.044 61.576 61.300 0.386 0.000 1.412 165 I CB -0.349 37.887 38.000 0.393 0.000 1.396 165 I HN 0.018 nan 8.210 nan 0.000 0.543 166 Y N 5.060 125.498 120.300 0.230 0.000 2.477 166 Y HA 0.249 4.801 4.550 0.003 0.000 0.347 166 Y C 1.351 177.161 175.900 -0.150 0.000 0.981 166 Y CA -1.139 56.960 58.100 -0.000 0.000 1.033 166 Y CB 1.959 40.422 38.460 0.006 0.000 1.245 166 Y HN 0.717 nan 8.280 nan 0.000 0.455 167 T N 0.642 114.599 114.554 -0.995 0.000 2.915 167 T HA 0.387 4.739 4.350 0.004 0.000 0.269 167 T C 0.862 175.134 174.700 -0.714 0.000 1.071 167 T CA 0.800 62.402 62.100 -0.829 0.000 1.132 167 T CB -0.732 67.624 68.868 -0.853 0.000 0.878 167 T HN 1.691 nan 8.240 nan 0.000 0.479 168 G N 1.117 109.174 108.800 -1.238 0.000 2.663 168 G HA2 0.012 3.974 3.960 0.004 0.000 0.686 168 G HA3 0.012 3.974 3.960 0.004 0.000 0.686 168 G C -1.418 173.079 174.900 -0.670 0.000 1.246 168 G CA -0.638 44.043 45.100 -0.698 0.000 0.795 168 G HN 0.376 nan 8.290 nan 0.000 0.627 169 D N 0.500 120.748 120.400 -0.254 0.000 2.414 169 D HA 0.359 5.001 4.640 0.004 0.000 0.242 169 D C 1.278 177.160 176.300 -0.697 0.000 1.129 169 D CA 0.788 54.581 54.000 -0.344 0.000 0.885 169 D CB 0.521 41.303 40.800 -0.030 0.000 1.198 169 D HN 0.887 nan 8.370 nan 0.000 0.437 170 N N 0.367 118.155 118.700 -1.520 0.000 2.705 170 N HA -0.209 4.533 4.740 0.004 0.000 0.255 170 N C -0.285 174.937 175.510 -0.479 0.000 1.008 170 N CA 0.451 52.901 53.050 -1.000 0.000 0.742 170 N CB -1.216 36.950 38.487 -0.536 0.000 0.906 170 N HN 0.553 nan 8.380 nan 0.000 0.541 171 C N -1.725 117.313 119.300 -0.437 0.000 2.560 171 C HA 0.759 5.221 4.460 0.004 0.000 0.334 171 C C 2.356 177.247 174.990 -0.165 0.000 1.404 171 C CA -0.083 58.768 59.018 -0.278 0.000 2.410 171 C CB 0.173 27.730 27.740 -0.306 0.000 2.268 171 C HN 0.599 nan 8.230 nan 0.000 0.673 172 A N 0.092 122.849 122.820 -0.106 0.000 2.125 172 A HA 0.032 4.354 4.320 0.004 0.000 0.219 172 A C 1.977 179.546 177.584 -0.025 0.000 1.156 172 A CA 1.284 53.290 52.037 -0.052 0.000 0.671 172 A CB -0.793 18.193 19.000 -0.023 0.000 0.794 172 A HN 0.882 nan 8.150 nan 0.000 0.459 173 L N -0.532 120.675 121.223 -0.026 0.000 2.622 173 L HA -0.047 4.295 4.340 0.004 0.000 0.233 173 L C 1.734 178.600 176.870 -0.006 0.000 1.156 173 L CA 0.547 55.393 54.840 0.010 0.000 0.866 173 L CB -0.498 41.576 42.059 0.026 0.000 0.980 173 L HN 0.300 nan 8.230 nan 0.000 0.448 174 N N -0.048 118.634 118.700 -0.031 0.000 2.336 174 N HA -0.018 4.724 4.740 0.004 0.000 0.189 174 N C 0.296 175.803 175.510 -0.004 0.000 1.113 174 N CA 0.267 53.308 53.050 -0.014 0.000 0.858 174 N CB 0.310 38.780 38.487 -0.029 0.000 0.970 174 N HN 0.348 nan 8.380 nan 0.000 0.471 175 T N -4.222 110.329 114.554 -0.004 0.000 2.883 175 T HA 0.758 5.110 4.350 0.004 0.000 0.296 175 T C 0.238 174.945 174.700 0.011 0.000 1.117 175 T CA -0.216 61.886 62.100 0.002 0.000 1.006 175 T CB 1.875 70.741 68.868 -0.002 0.000 1.191 175 T HN 0.183 nan 8.240 nan 0.000 0.508 176 G N 0.646 109.454 108.800 0.013 0.000 2.757 176 G HA2 0.254 4.216 3.960 0.004 0.000 0.638 176 G HA3 0.254 4.216 3.960 0.004 0.000 0.638 176 G C -0.550 174.366 174.900 0.027 0.000 1.344 176 G CA -0.359 44.754 45.100 0.021 0.000 0.855 176 G HN 1.263 nan 8.290 nan 0.000 0.537 177 S N -0.312 115.410 115.700 0.036 0.000 2.570 177 S HA 1.006 5.478 4.470 0.004 0.000 0.286 177 S C 0.712 175.353 174.600 0.068 0.000 1.099 177 S CA 0.954 59.181 58.200 0.044 0.000 0.913 177 S CB 1.416 64.637 63.200 0.035 0.000 1.085 177 S HN 2.782 nan 8.310 nan 0.000 0.480 178 G N 1.951 110.808 108.800 0.094 0.000 2.698 178 G HA2 -0.096 3.866 3.960 0.004 0.000 0.225 178 G HA3 -0.096 3.866 3.960 0.004 0.000 0.225 178 G C -0.781 174.231 174.900 0.186 0.000 1.345 178 G CA -0.513 44.666 45.100 0.132 0.000 0.871 178 G HN 0.769 nan 8.290 nan 0.000 0.540 179 K N 0.688 121.201 120.400 0.190 0.000 2.447 179 K HA 0.552 4.874 4.320 0.004 0.000 0.281 179 K C 0.438 177.136 176.600 0.163 0.000 1.031 179 K CA 0.645 57.059 56.287 0.212 0.000 1.019 179 K CB 0.100 32.663 32.500 0.105 0.000 0.918 179 K HN 0.637 nan 8.250 nan 0.000 0.476 180 R N 3.280 123.907 120.500 0.212 0.000 2.673 180 R HA 0.398 4.740 4.340 0.004 0.000 0.281 180 R C -0.888 175.544 176.300 0.220 0.000 0.991 180 R CA -0.772 55.428 56.100 0.167 0.000 0.896 180 R CB 2.080 32.461 30.300 0.134 0.000 1.201 180 R HN 0.658 nan 8.270 nan 0.000 0.457 181 E N 1.209 121.512 120.200 0.171 0.000 2.314 181 E HA 0.432 4.784 4.350 0.004 0.000 0.272 181 E C -1.349 175.347 176.600 0.161 0.000 0.884 181 E CA -0.923 55.600 56.400 0.206 0.000 0.753 181 E CB 3.132 32.917 29.700 0.143 0.000 1.213 181 E HN 0.074 nan 8.360 nan 0.000 0.432 182 V N 2.649 122.689 119.914 0.210 0.000 2.444 182 V HA 0.293 4.415 4.120 0.004 0.000 0.294 182 V C -0.571 175.659 176.094 0.227 0.000 1.022 182 V CA -0.756 61.649 62.300 0.175 0.000 0.850 182 V CB 1.742 33.645 31.823 0.132 0.000 0.992 182 V HN 0.414 nan 8.190 nan 0.000 0.426 183 V N 5.931 125.925 119.914 0.133 0.000 2.370 183 V HA 0.468 4.590 4.120 0.004 0.000 0.283 183 V C -0.201 175.936 176.094 0.072 0.000 1.023 183 V CA -0.542 61.810 62.300 0.088 0.000 0.857 183 V CB 1.854 33.697 31.823 0.034 0.000 0.985 183 V HN 0.590 nan 8.190 nan 0.000 0.443 184 V N 7.617 127.568 119.914 0.061 0.000 2.326 184 V HA 0.357 4.479 4.120 0.004 0.000 0.281 184 V C -2.387 173.639 176.094 -0.114 0.000 1.015 184 V CA -1.964 60.353 62.300 0.028 0.000 0.823 184 V CB 1.643 33.562 31.823 0.159 0.000 1.009 184 V HN 0.723 nan 8.190 nan 0.000 0.436 185 P HA 0.237 nan 4.420 nan 0.000 0.271 185 P C -0.753 176.347 177.300 -0.333 0.000 1.216 185 P CA 0.044 63.000 63.100 -0.240 0.000 0.776 185 P CB 0.887 32.490 31.700 -0.162 0.000 0.881 186 V N 4.162 123.725 119.914 -0.585 0.000 2.588 186 V HA 0.337 4.459 4.120 0.004 0.000 0.304 186 V C -0.052 175.657 176.094 -0.642 0.000 1.042 186 V CA -0.588 61.318 62.300 -0.655 0.000 0.877 186 V CB 1.904 33.011 31.823 -1.194 0.000 0.996 186 V HN 0.410 nan 8.190 nan 0.000 0.425 187 K N 4.181 124.348 120.400 -0.387 0.000 2.274 187 K HA 0.623 4.945 4.320 0.004 0.000 0.262 187 K C -0.961 175.517 176.600 -0.203 0.000 0.961 187 K CA -0.458 55.630 56.287 -0.331 0.000 0.833 187 K CB 1.458 33.863 32.500 -0.157 0.000 1.102 187 K HN 0.396 nan 8.250 nan 0.000 0.436 188 F N 1.909 121.830 119.950 -0.048 0.000 2.496 188 F HA -0.028 4.501 4.527 0.004 0.000 0.344 188 F C 2.209 177.937 175.800 -0.120 0.000 1.155 188 F CA -0.161 57.794 58.000 -0.075 0.000 1.302 188 F CB 0.428 39.294 39.000 -0.223 0.000 1.159 188 F HN 0.638 nan 8.300 nan 0.000 0.595 189 Q N 1.540 121.383 119.800 0.072 0.000 2.135 189 Q HA -0.148 4.194 4.340 0.004 0.000 0.204 189 Q C -0.367 175.685 176.000 0.086 0.000 0.981 189 Q CA 1.497 57.331 55.803 0.053 0.000 0.856 189 Q CB 0.012 28.791 28.738 0.069 0.000 0.902 189 Q HN 0.563 nan 8.270 nan 0.000 0.425 190 F N -1.449 118.485 119.950 -0.027 0.000 2.603 190 F HA 0.516 5.045 4.527 0.004 0.000 0.317 190 F C -0.943 174.789 175.800 -0.114 0.000 1.066 190 F CA -1.627 56.330 58.000 -0.071 0.000 0.941 190 F CB 1.081 40.016 39.000 -0.108 0.000 1.291 190 F HN -0.177 nan 8.300 nan 0.000 0.472 191 E N 1.976 122.292 120.200 0.193 0.000 2.316 191 E HA 0.252 4.604 4.350 0.004 0.000 0.275 191 E C -1.189 175.529 176.600 0.195 0.000 1.029 191 E CA -0.547 55.948 56.400 0.158 0.000 0.871 191 E CB 0.528 30.333 29.700 0.175 0.000 1.022 191 E HN 0.522 nan 8.360 nan 0.000 0.418 192 F N 2.433 122.472 119.950 0.148 0.000 2.496 192 F HA 0.133 4.662 4.527 0.003 0.000 0.344 192 F C 1.400 177.274 175.800 0.122 0.000 1.155 192 F CA 0.446 58.519 58.000 0.122 0.000 1.302 192 F CB 0.864 39.849 39.000 -0.024 0.000 1.159 192 F HN 0.682 nan 8.300 nan 0.000 0.595 193 A N 1.028 124.048 122.820 0.334 0.000 2.014 193 A HA 0.071 4.393 4.320 0.004 0.000 0.218 193 A C 0.912 178.579 177.584 0.139 0.000 1.163 193 A CA 1.518 53.668 52.037 0.189 0.000 0.652 193 A CB -0.736 18.349 19.000 0.141 0.000 0.808 193 A HN 0.735 nan 8.150 nan 0.000 0.449 194 T N -4.160 110.471 114.554 0.129 0.000 2.887 194 T HA 0.548 4.900 4.350 0.004 0.000 0.292 194 T C -0.583 174.116 174.700 -0.002 0.000 1.087 194 T CA -0.819 61.311 62.100 0.050 0.000 1.009 194 T CB 0.910 69.783 68.868 0.010 0.000 1.203 194 T HN 0.225 nan 8.240 nan 0.000 0.518 195 L N 3.505 124.709 121.223 -0.031 0.000 2.477 195 L HA 0.377 4.719 4.340 0.004 0.000 0.272 195 L C -2.045 174.701 176.870 -0.207 0.000 1.157 195 L CA -1.070 53.729 54.840 -0.069 0.000 0.889 195 L CB -0.052 41.984 42.059 -0.039 0.000 1.158 195 L HN 0.532 nan 8.230 nan 0.000 0.473 196 P HA 0.247 nan 4.420 nan 0.000 0.278 196 P C -1.432 175.688 177.300 -0.300 0.000 1.258 196 P CA -0.653 62.122 63.100 -0.543 0.000 0.811 196 P CB 1.039 32.130 31.700 -1.016 0.000 1.063 197 K N 0.169 120.400 120.400 -0.281 0.000 2.123 197 K HA 0.578 4.900 4.320 0.004 0.000 0.259 197 K C -0.891 175.586 176.600 -0.206 0.000 0.960 197 K CA -0.967 55.201 56.287 -0.198 0.000 0.872 197 K CB 1.631 34.042 32.500 -0.149 0.000 1.079 197 K HN 0.165 nan 8.250 nan 0.000 0.440 198 V N 1.725 121.517 119.914 -0.204 0.000 2.525 198 V HA 0.430 4.552 4.120 0.004 0.000 0.299 198 V C -0.670 175.314 176.094 -0.183 0.000 1.034 198 V CA -1.021 61.139 62.300 -0.233 0.000 0.863 198 V CB 1.570 33.102 31.823 -0.485 0.000 0.999 198 V HN 0.911 nan 8.190 nan 0.000 0.423 199 A N 5.013 127.775 122.820 -0.097 0.000 2.290 199 A HA 0.897 5.220 4.320 0.004 0.000 0.310 199 A C -0.954 176.611 177.584 -0.031 0.000 1.202 199 A CA -0.375 51.624 52.037 -0.063 0.000 0.837 199 A CB 0.905 19.890 19.000 -0.025 0.000 1.139 199 A HN 0.979 nan 8.150 nan 0.000 0.509 200 L N 2.976 124.160 121.223 -0.064 0.000 2.555 200 L HA 0.513 4.855 4.340 0.004 0.000 0.264 200 L C -1.177 175.616 176.870 -0.128 0.000 0.972 200 L CA -0.014 54.804 54.840 -0.037 0.000 0.876 200 L CB 1.243 43.252 42.059 -0.083 0.000 1.216 200 L HN 0.813 nan 8.230 nan 0.000 0.415 201 N N 3.640 122.287 118.700 -0.090 0.000 2.262 201 N HA 0.593 5.336 4.740 0.004 0.000 0.295 201 N C -1.351 174.117 175.510 -0.069 0.000 1.161 201 N CA -0.636 52.317 53.050 -0.161 0.000 0.767 201 N CB 1.496 39.958 38.487 -0.042 0.000 1.499 201 N HN 0.299 nan 8.380 nan 0.000 0.476 202 F N 1.013 121.031 119.950 0.113 0.000 2.529 202 F HA 0.089 4.618 4.527 0.004 0.000 0.365 202 F C 1.323 177.186 175.800 0.105 0.000 1.102 202 F CA 0.070 58.148 58.000 0.131 0.000 1.271 202 F CB 0.629 39.694 39.000 0.109 0.000 1.120 202 F HN 0.650 nan 8.300 nan 0.000 0.579 203 D N 0.408 120.998 120.400 0.317 0.000 2.500 203 D HA 0.034 4.676 4.640 0.004 0.000 0.218 203 D C -0.092 176.298 176.300 0.149 0.000 1.140 203 D CA 0.084 54.198 54.000 0.190 0.000 0.830 203 D CB 0.351 41.231 40.800 0.133 0.000 1.055 203 D HN 0.581 nan 8.370 nan 0.000 0.512 204 Q N 0.313 120.222 119.800 0.182 0.000 2.281 204 Q HA 0.538 4.880 4.340 0.004 0.000 0.263 204 Q C -1.886 174.164 176.000 0.085 0.000 0.989 204 Q CA -0.567 55.298 55.803 0.104 0.000 0.852 204 Q CB 2.018 30.800 28.738 0.075 0.000 1.337 204 Q HN 0.070 nan 8.270 nan 0.000 0.418 205 I N 2.659 123.228 120.570 -0.001 0.000 2.466 205 I HA 0.385 4.557 4.170 0.004 0.000 0.289 205 I C -1.139 174.950 176.117 -0.046 0.000 1.026 205 I CA -0.591 60.658 61.300 -0.086 0.000 1.078 205 I CB 2.077 39.948 38.000 -0.216 0.000 1.249 205 I HN 0.481 nan 8.210 nan 0.000 0.429 206 D N 6.728 127.116 120.400 -0.020 0.000 2.358 206 D HA 0.462 5.104 4.640 0.004 0.000 0.253 206 D C -1.285 175.015 176.300 -0.000 0.000 1.288 206 D CA -0.133 53.861 54.000 -0.009 0.000 0.950 206 D CB 1.379 42.213 40.800 0.057 0.000 1.197 206 D HN 0.673 nan 8.370 nan 0.000 0.550 207 C N 0.684 119.955 119.300 -0.049 0.000 3.173 207 C HA 0.868 5.330 4.460 0.004 0.000 0.310 207 C C -0.153 174.801 174.990 -0.060 0.000 1.306 207 C CA -0.649 58.340 59.018 -0.049 0.000 1.426 207 C CB 1.289 28.974 27.740 -0.092 0.000 1.800 207 C HN 0.419 nan 8.230 nan 0.000 0.470 208 T N 2.242 116.765 114.554 -0.053 0.000 2.829 208 T HA 0.560 4.912 4.350 0.004 0.000 0.282 208 T C -0.265 174.390 174.700 -0.075 0.000 0.990 208 T CA 0.012 62.078 62.100 -0.056 0.000 1.028 208 T CB 1.151 69.996 68.868 -0.039 0.000 0.951 208 T HN 0.960 nan 8.240 nan 0.000 0.460 209 D N 1.120 121.477 120.400 -0.072 0.000 2.360 209 D HA 0.434 5.076 4.640 0.004 0.000 0.242 209 D C -0.583 175.673 176.300 -0.074 0.000 1.184 209 D CA -0.829 53.123 54.000 -0.080 0.000 0.930 209 D CB 0.545 41.304 40.800 -0.068 0.000 1.161 209 D HN 0.626 nan 8.370 nan 0.000 0.447 210 A N 0.767 123.538 122.820 -0.083 0.000 2.410 210 A HA 0.546 4.869 4.320 0.004 0.000 0.289 210 A C 0.099 177.648 177.584 -0.059 0.000 1.200 210 A CA -0.643 51.351 52.037 -0.071 0.000 0.751 210 A CB 0.185 19.130 19.000 -0.092 0.000 1.161 210 A HN 0.718 nan 8.150 nan 0.000 0.459 211 T N 3.301 117.831 114.554 -0.041 0.000 3.639 211 T HA -0.204 4.148 4.350 0.004 0.000 0.386 211 T C 0.723 175.403 174.700 -0.033 0.000 0.764 211 T CA 1.333 63.415 62.100 -0.031 0.000 1.954 211 T CB -1.767 67.087 68.868 -0.023 0.000 1.755 211 T HN 1.175 nan 8.240 nan 0.000 0.715 212 N N -2.230 116.447 118.700 -0.038 0.000 2.936 212 N HA -0.177 4.565 4.740 0.004 0.000 0.236 212 N C 0.090 175.573 175.510 -0.046 0.000 0.930 212 N CA 1.689 54.716 53.050 -0.038 0.000 0.966 212 N CB -0.475 37.996 38.487 -0.026 0.000 1.090 212 N HN 0.760 nan 8.380 nan 0.000 0.592 213 Q N 0.888 120.651 119.800 -0.062 0.000 2.241 213 Q HA 0.450 4.792 4.340 0.004 0.000 0.254 213 Q C -0.774 175.155 176.000 -0.118 0.000 0.917 213 Q CA 0.070 55.826 55.803 -0.079 0.000 0.919 213 Q CB 1.194 29.880 28.738 -0.087 0.000 1.237 213 Q HN 0.081 nan 8.270 nan 0.000 0.434 214 T N 4.798 119.281 114.554 -0.118 0.000 2.795 214 T HA 0.601 4.953 4.350 0.004 0.000 0.282 214 T C -0.681 173.885 174.700 -0.223 0.000 0.980 214 T CA -0.559 61.449 62.100 -0.155 0.000 1.012 214 T CB 0.517 69.317 68.868 -0.113 0.000 0.936 214 T HN 0.454 nan 8.240 nan 0.000 0.457 215 R N 3.292 123.575 120.500 -0.362 0.000 2.507 215 R HA 0.584 4.926 4.340 0.004 0.000 0.298 215 R C -0.773 175.237 176.300 -0.484 0.000 1.087 215 R CA -0.543 55.146 56.100 -0.685 0.000 0.917 215 R CB 1.140 30.596 30.300 -1.407 0.000 1.173 215 R HN 0.687 nan 8.270 nan 0.000 0.472 216 I N -1.645 118.839 120.570 -0.144 0.000 2.894 216 I HA 0.930 5.102 4.170 0.004 0.000 0.302 216 I C -0.560 175.692 176.117 0.225 0.000 1.188 216 I CA -1.045 60.256 61.300 0.001 0.000 1.014 216 I CB 2.826 40.709 38.000 -0.195 0.000 1.242 216 I HN 0.550 nan 8.210 nan 0.000 0.430 217 G N 2.359 111.148 108.800 -0.018 0.000 2.698 217 G HA2 0.639 4.601 3.960 0.004 0.000 0.293 217 G HA3 0.639 4.601 3.960 0.004 0.000 0.293 217 G C -2.195 172.422 174.900 -0.471 0.000 1.437 217 G CA -0.829 44.016 45.100 -0.426 0.000 0.852 217 G HN 0.802 nan 8.290 nan 0.000 0.499 218 V N -0.067 119.684 119.914 -0.272 0.000 2.891 218 V HA 0.859 4.981 4.120 0.004 0.000 0.304 218 V C -1.637 174.434 176.094 -0.038 0.000 1.171 218 V CA -0.530 61.668 62.300 -0.170 0.000 0.943 218 V CB 2.219 33.824 31.823 -0.363 0.000 1.037 218 V HN 1.149 nan 8.190 nan 0.000 0.427 219 Q N 6.589 126.409 119.800 0.032 0.000 2.352 219 Q HA 0.634 4.976 4.340 0.004 0.000 0.270 219 Q C -3.054 172.934 176.000 -0.019 0.000 1.006 219 Q CA -1.266 54.549 55.803 0.019 0.000 0.880 219 Q CB 3.379 32.181 28.738 0.107 0.000 1.392 219 Q HN 0.513 nan 8.270 nan 0.000 0.401 220 P HA 0.378 nan 4.420 nan 0.000 0.275 220 P C -1.319 175.976 177.300 -0.010 0.000 1.228 220 P CA -0.378 62.696 63.100 -0.043 0.000 0.786 220 P CB 0.774 32.249 31.700 -0.375 0.000 0.927 221 R N 2.144 122.683 120.500 0.065 0.000 2.673 221 R HA 0.324 4.666 4.340 0.004 0.000 0.281 221 R C -0.688 175.636 176.300 0.040 0.000 0.991 221 R CA -0.522 55.588 56.100 0.017 0.000 0.896 221 R CB 0.843 31.141 30.300 -0.004 0.000 1.201 221 R HN 0.446 nan 8.270 nan 0.000 0.457 222 N N 2.320 121.027 118.700 0.012 0.000 2.756 222 N HA -0.191 4.551 4.740 0.004 0.000 0.248 222 N C -0.663 174.874 175.510 0.045 0.000 1.062 222 N CA 0.856 53.915 53.050 0.015 0.000 0.696 222 N CB -1.337 37.151 38.487 0.002 0.000 0.946 222 N HN 0.558 nan 8.380 nan 0.000 0.548 223 I N 0.820 121.418 120.570 0.047 0.000 2.598 223 I HA 0.005 4.177 4.170 0.004 0.000 0.284 223 I C 1.538 177.706 176.117 0.085 0.000 1.140 223 I CA 0.538 61.890 61.300 0.086 0.000 1.420 223 I CB 0.542 38.551 38.000 0.014 0.000 1.387 223 I HN 0.275 nan 8.210 nan 0.000 0.553 224 T N -0.078 114.557 114.554 0.135 0.000 2.773 224 T HA 0.256 4.608 4.350 0.004 0.000 0.278 224 T C 1.082 175.949 174.700 0.278 0.000 1.011 224 T CA -0.035 62.150 62.100 0.141 0.000 1.014 224 T CB 1.372 70.294 68.868 0.091 0.000 1.293 224 T HN 0.627 nan 8.240 nan 0.000 0.554 225 T N -1.544 113.160 114.554 0.250 0.000 3.007 225 T HA 0.051 4.403 4.350 0.004 0.000 0.270 225 T C 1.353 176.359 174.700 0.509 0.000 1.107 225 T CA 0.750 63.075 62.100 0.374 0.000 1.118 225 T CB -0.407 68.615 68.868 0.257 0.000 0.889 225 T HN 0.678 nan 8.240 nan 0.000 0.506 226 K N 0.432 121.034 120.400 0.337 0.000 2.334 226 K HA 0.484 4.806 4.320 0.004 0.000 0.195 226 K C 1.171 177.731 176.600 -0.066 0.000 1.045 226 K CA 0.304 56.717 56.287 0.211 0.000 1.004 226 K CB 0.705 33.249 32.500 0.073 0.000 0.837 226 K HN 0.501 nan 8.250 nan 0.000 0.510 227 G N 0.705 109.309 108.800 -0.327 0.000 2.336 227 G HA2 0.335 4.297 3.960 0.004 0.000 0.286 227 G HA3 0.335 4.297 3.960 0.004 0.000 0.286 227 G C -1.873 172.800 174.900 -0.379 0.000 1.269 227 G CA -0.804 43.693 45.100 -1.005 0.000 0.873 227 G HN 0.117 nan 8.290 nan 0.000 0.494 228 F N -1.815 117.819 119.950 -0.525 0.000 2.807 228 F HA 0.719 5.248 4.527 0.003 0.000 0.316 228 F C -2.049 173.602 175.800 -0.249 0.000 1.162 228 F CA -1.392 56.429 58.000 -0.299 0.000 0.910 228 F CB 1.104 39.956 39.000 -0.246 0.000 1.314 228 F HN 0.338 nan 8.300 nan 0.000 0.454 229 D N 1.675 122.044 120.400 -0.052 0.000 2.317 229 D HA 0.213 4.856 4.640 0.004 0.000 0.234 229 D C -0.887 175.426 176.300 0.021 0.000 1.112 229 D CA 0.007 53.935 54.000 -0.119 0.000 0.840 229 D CB 1.588 42.361 40.800 -0.044 0.000 1.078 229 D HN 0.857 nan 8.370 nan 0.000 0.486 230 C N 4.423 123.630 119.300 -0.156 0.000 2.416 230 C HA 0.285 4.748 4.460 0.004 0.000 0.355 230 C C 0.014 174.899 174.990 -0.175 0.000 1.211 230 C CA -0.425 58.539 59.018 -0.091 0.000 1.699 230 C CB -1.279 26.345 27.740 -0.194 0.000 2.310 230 C HN 0.291 nan 8.230 nan 0.000 0.539 231 V N 8.382 128.227 119.914 -0.116 0.000 2.318 231 V HA 0.358 4.480 4.120 0.004 0.000 0.271 231 V C -0.099 176.022 176.094 0.045 0.000 1.030 231 V CA -0.128 62.177 62.300 0.008 0.000 0.844 231 V CB 0.119 31.986 31.823 0.074 0.000 1.015 231 V HN 0.711 nan 8.190 nan 0.000 0.460 232 F N 5.695 125.781 119.950 0.226 0.000 2.385 232 F HA 0.713 5.243 4.527 0.004 0.000 0.336 232 F C 0.115 176.092 175.800 0.294 0.000 1.100 232 F CA -0.397 57.728 58.000 0.208 0.000 1.116 232 F CB 1.073 40.152 39.000 0.131 0.000 1.166 232 F HN 0.598 nan 8.300 nan 0.000 0.511 233 Y N -0.812 119.714 120.300 0.375 0.000 2.638 233 Y HA 0.756 5.308 4.550 0.003 0.000 0.335 233 Y C -0.778 175.345 175.900 0.372 0.000 1.155 233 Y CA -1.182 57.102 58.100 0.308 0.000 1.046 233 Y CB 1.668 40.275 38.460 0.244 0.000 1.303 233 Y HN 0.590 nan 8.280 nan 0.000 0.460 234 T N 0.199 115.059 114.554 0.510 0.000 2.778 234 T HA 0.737 5.089 4.350 0.004 0.000 0.293 234 T C -2.120 172.952 174.700 0.619 0.000 1.144 234 T CA -0.439 61.911 62.100 0.415 0.000 1.010 234 T CB 1.127 70.046 68.868 0.084 0.000 1.325 234 T HN 1.058 nan 8.240 nan 0.000 0.515 235 W N 1.111 122.491 121.300 0.133 0.000 2.940 235 W HA 0.690 5.353 4.660 0.004 0.000 0.394 235 W C -0.062 176.499 176.519 0.069 0.000 1.155 235 W CA -0.426 56.982 57.345 0.106 0.000 1.165 235 W CB -0.062 29.469 29.460 0.118 0.000 1.492 235 W HN 0.937 nan 8.180 nan 0.000 0.593 236 N N -0.383 118.434 118.700 0.195 0.000 1.220 236 N HA -0.279 4.463 4.740 0.004 0.000 0.114 236 N C 0.712 176.224 175.510 0.003 0.000 0.835 236 N CA 1.872 54.952 53.050 0.051 0.000 0.863 236 N CB -0.930 37.510 38.487 -0.078 0.000 0.992 236 N HN 0.794 nan 8.380 nan 0.000 0.632 237 E N 0.998 121.174 120.200 -0.040 0.000 2.465 237 E HA 0.132 4.484 4.350 0.004 0.000 0.191 237 E C -0.302 176.265 176.600 -0.055 0.000 1.053 237 E CA 0.075 56.456 56.400 -0.031 0.000 0.869 237 E CB -0.575 29.110 29.700 -0.025 0.000 0.977 237 E HN 0.322 nan 8.360 nan 0.000 0.483 238 N N 1.894 120.532 118.700 -0.102 0.000 2.479 238 N HA 0.021 4.763 4.740 0.004 0.000 0.257 238 N C -0.161 175.311 175.510 -0.063 0.000 1.232 238 N CA 0.394 53.374 53.050 -0.116 0.000 0.920 238 N CB 0.622 38.982 38.487 -0.211 0.000 1.105 238 N HN -0.237 nan 8.380 nan 0.000 0.444 239 K N 1.351 121.721 120.400 -0.050 0.000 2.358 239 K HA 0.443 4.766 4.320 0.004 0.000 0.260 239 K C -1.248 175.343 176.600 -0.016 0.000 0.956 239 K CA -0.637 55.638 56.287 -0.020 0.000 0.834 239 K CB 1.835 34.332 32.500 -0.006 0.000 1.102 239 K HN 0.186 nan 8.250 nan 0.000 0.431 240 V N 4.333 124.244 119.914 -0.006 0.000 2.378 240 V HA 0.156 4.278 4.120 0.004 0.000 0.288 240 V C 0.736 176.846 176.094 0.027 0.000 1.016 240 V CA -0.704 61.595 62.300 -0.001 0.000 0.840 240 V CB 1.016 32.825 31.823 -0.023 0.000 0.994 240 V HN 0.793 nan 8.190 nan 0.000 0.431 241 Y N 4.506 124.761 120.300 -0.074 0.000 2.243 241 Y HA 0.100 4.652 4.550 0.004 0.000 0.293 241 Y C 1.203 177.039 175.900 -0.107 0.000 1.124 241 Y CA 1.242 59.299 58.100 -0.072 0.000 1.159 241 Y CB 0.621 39.052 38.460 -0.049 0.000 1.008 241 Y HN 0.734 nan 8.280 nan 0.000 0.527 242 S N -0.848 114.912 115.700 0.101 0.000 2.567 242 S HA 0.609 5.081 4.470 0.004 0.000 0.270 242 S C -1.654 172.911 174.600 -0.058 0.000 1.152 242 S CA -1.028 57.121 58.200 -0.085 0.000 0.835 242 S CB 1.671 64.892 63.200 0.036 0.000 1.115 242 S HN 0.117 nan 8.310 nan 0.000 0.459 243 L N 0.813 121.904 121.223 -0.220 0.000 2.445 243 L HA 0.705 5.047 4.340 0.004 0.000 0.262 243 L C -0.417 176.415 176.870 -0.063 0.000 0.974 243 L CA -0.660 54.129 54.840 -0.086 0.000 0.822 243 L CB 2.501 44.562 42.059 0.003 0.000 1.339 243 L HN 0.837 nan 8.230 nan 0.000 0.409 244 R N 1.538 122.230 120.500 0.320 0.000 2.750 244 R HA 0.920 5.262 4.340 0.004 0.000 0.281 244 R C -1.537 175.080 176.300 0.529 0.000 0.972 244 R CA -0.429 55.936 56.100 0.442 0.000 0.912 244 R CB 2.373 32.857 30.300 0.306 0.000 1.187 244 R HN 0.773 nan 8.270 nan 0.000 0.464 245 A N 2.636 125.766 122.820 0.517 0.000 2.539 245 A HA 0.508 4.831 4.320 0.004 0.000 0.296 245 A C -1.706 176.040 177.584 0.269 0.000 1.073 245 A CA -0.876 51.375 52.037 0.356 0.000 0.700 245 A CB 1.721 20.881 19.000 0.266 0.000 1.296 245 A HN 0.681 nan 8.150 nan 0.000 0.405 246 D N 0.523 121.032 120.400 0.182 0.000 2.228 246 D HA 0.568 5.210 4.640 0.004 0.000 0.247 246 D C -0.938 175.466 176.300 0.172 0.000 0.995 246 D CA 0.425 54.502 54.000 0.129 0.000 0.903 246 D CB 1.516 42.348 40.800 0.053 0.000 1.205 246 D HN 0.543 nan 8.370 nan 0.000 0.459 247 Y N -1.183 119.200 120.300 0.138 0.000 2.562 247 Y HA 0.754 5.306 4.550 0.003 0.000 0.343 247 Y C -1.185 174.775 175.900 0.100 0.000 1.025 247 Y CA -1.264 56.908 58.100 0.121 0.000 1.082 247 Y CB 1.029 39.632 38.460 0.238 0.000 1.264 247 Y HN 0.069 nan 8.280 nan 0.000 0.478 248 I N 2.759 123.481 120.570 0.253 0.000 2.468 248 I HA 0.672 4.844 4.170 0.004 0.000 0.285 248 I C -0.726 175.500 176.117 0.181 0.000 1.039 248 I CA -0.911 60.482 61.300 0.156 0.000 1.074 248 I CB 1.848 39.879 38.000 0.052 0.000 1.228 248 I HN 0.862 nan 8.210 nan 0.000 0.436 249 A N 4.049 127.003 122.820 0.223 0.000 2.318 249 A HA 0.914 5.236 4.320 0.004 0.000 0.317 249 A C -0.386 177.143 177.584 -0.092 0.000 1.159 249 A CA -0.427 51.627 52.037 0.028 0.000 0.799 249 A CB 0.861 19.879 19.000 0.031 0.000 1.194 249 A HN 0.579 nan 8.150 nan 0.000 0.479 250 T N 1.633 116.024 114.554 -0.272 0.000 2.881 250 T HA 0.681 5.033 4.350 0.004 0.000 0.290 250 T C -0.234 174.192 174.700 -0.456 0.000 1.000 250 T CA -0.026 61.914 62.100 -0.266 0.000 0.978 250 T CB 1.600 70.400 68.868 -0.113 0.000 0.997 250 T HN 1.180 nan 8.240 nan 0.000 0.443 251 A N 3.398 125.933 122.820 -0.475 0.000 2.340 251 A HA 0.905 5.228 4.320 0.004 0.000 0.331 251 A C -0.870 176.637 177.584 -0.129 0.000 1.140 251 A CA -0.691 51.118 52.037 -0.381 0.000 0.801 251 A CB 0.795 19.513 19.000 -0.469 0.000 1.234 251 A HN 0.809 nan 8.150 nan 0.000 0.469 252 L N 1.858 123.023 121.223 -0.097 0.000 2.334 252 L HA 0.502 4.844 4.340 0.004 0.000 0.273 252 L C -0.005 176.855 176.870 -0.017 0.000 1.013 252 L CA -0.612 54.202 54.840 -0.044 0.000 0.816 252 L CB 1.304 43.334 42.059 -0.050 0.000 1.278 252 L HN 0.898 nan 8.230 nan 0.000 0.431 253 E N 0.000 120.199 120.200 -0.001 0.000 2.725 253 E HA 0.000 4.352 4.350 0.004 0.000 0.291 253 E CA 0.000 56.404 56.400 0.006 0.000 0.976 253 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 253 E HN 0.000 nan 8.360 nan 0.000 0.440