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 2vdh_1_F DATA FIRST_RESID 9 DATA SEQUENCE AGAGFKAGVK DYRLTYYTPD YVVRDTDILA AFRMTPQPGV PPEECGAAVA DATA SEQUENCE AESSTGTWTT VWTDGLTSLD RYKGRCYDIE PVPGEDNQYI AYVAYXIDLF DATA SEQUENCE EEGSVTNMFT SIVGNVFGFK ALRALRLEDL RIPPAYVKTF VGXPHGIQVE DATA SEQUENCE RDKLNKYGRG LLGSTIKPKL GLSAKNYGRA VYECLRGGLD FTXDDENVNS DATA SEQUENCE QPFMRWRDRF LFVAEAIYKA QAETGEVKGH YLNATAGTCE EMMKRAVXAK DATA SEQUENCE ELGVPIIMHD YLTGGFTANT SLAIYCRDNG LLLHIHRAMH AVIDRQRNHG DATA SEQUENCE IHFRVLAKAL RMSGGDHLHS GTVVGKLEGE REVTLGFVDL MRDDYVEKDR DATA SEQUENCE SRGIYFTQDW XSMPGVMPVA SGGIHVWHMP ALVEIFGDDA CLQFGGGTLG DATA SEQUENCE HPWGNAPGAA ANRVALEACT QARNEGRDLA REGGDVIRSA cKWSPELAAA DATA SEQUENCE cEVWKEIKFE FDTIDKL 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.587 177.584 0.006 0.000 1.274 9 A CA 0.000 52.039 52.037 0.004 0.000 0.836 9 A CB 0.000 19.001 19.000 0.002 0.000 0.831 10 G N 0.673 109.479 108.800 0.010 0.000 2.535 10 G HA2 0.690 4.651 3.960 0.002 0.000 0.282 10 G HA3 0.690 4.651 3.960 0.002 0.000 0.282 10 G C 0.618 175.528 174.900 0.017 0.000 1.350 10 G CA 0.022 45.130 45.100 0.012 0.000 1.039 10 G HN 2.151 nan 8.290 nan 0.000 0.509 11 A N -0.550 122.282 122.820 0.021 0.000 2.484 11 A HA 0.572 4.893 4.320 0.002 0.000 0.268 11 A C 0.865 178.480 177.584 0.051 0.000 1.114 11 A CA 0.524 52.579 52.037 0.029 0.000 0.780 11 A CB -0.395 18.620 19.000 0.026 0.000 1.061 11 A HN 1.210 nan 8.150 nan 0.000 0.505 12 G N 0.651 109.485 108.800 0.058 0.000 2.938 12 G HA2 0.533 4.494 3.960 0.002 0.000 0.258 12 G HA3 0.533 4.494 3.960 0.002 0.000 0.258 12 G C -0.719 174.280 174.900 0.166 0.000 1.356 12 G CA -0.656 44.503 45.100 0.098 0.000 1.052 12 G HN 0.703 nan 8.290 nan 0.000 0.550 13 F N 1.169 121.138 119.950 0.033 0.000 2.411 13 F HA 0.564 5.092 4.527 0.002 0.000 0.355 13 F C 0.223 176.037 175.800 0.024 0.000 1.117 13 F CA -1.180 56.850 58.000 0.050 0.000 1.139 13 F CB 1.102 40.157 39.000 0.092 0.000 1.120 13 F HN 0.126 nan 8.300 nan 0.000 0.493 14 K N 6.227 126.381 120.400 -0.408 0.000 2.449 14 K HA 0.616 4.937 4.320 0.002 0.000 0.257 14 K C -0.771 175.419 176.600 -0.682 0.000 0.989 14 K CA -0.598 55.375 56.287 -0.524 0.000 0.916 14 K CB 1.140 33.511 32.500 -0.215 0.000 1.136 14 K HN 0.818 nan 8.250 nan 0.000 0.439 15 A N 2.537 124.808 122.820 -0.915 0.000 2.445 15 A HA 0.614 4.935 4.320 0.002 0.000 0.242 15 A C 0.464 177.910 177.584 -0.231 0.000 1.075 15 A CA 0.858 52.581 52.037 -0.523 0.000 0.777 15 A CB 0.157 18.950 19.000 -0.344 0.000 1.013 15 A HN 0.965 nan 8.150 nan 0.000 0.493 16 G N -0.870 107.848 108.800 -0.137 0.000 2.355 16 G HA2 0.331 4.292 3.960 0.002 0.000 0.619 16 G HA3 0.331 4.292 3.960 0.002 0.000 0.619 16 G C -0.998 173.835 174.900 -0.112 0.000 1.337 16 G CA -0.419 44.619 45.100 -0.104 0.000 0.993 16 G HN 1.397 nan 8.290 nan 0.000 0.599 17 V N 1.687 121.561 119.914 -0.067 0.000 2.465 17 V HA 0.623 4.744 4.120 0.002 0.000 0.279 17 V C 0.696 176.757 176.094 -0.055 0.000 1.045 17 V CA 0.501 62.767 62.300 -0.056 0.000 0.938 17 V CB 1.047 32.907 31.823 0.062 0.000 0.986 17 V HN 1.028 nan 8.190 nan 0.000 0.467 18 K N 2.128 122.476 120.400 -0.087 0.000 2.409 18 K HA 0.621 4.942 4.320 0.002 0.000 0.252 18 K C -1.305 175.231 176.600 -0.107 0.000 1.036 18 K CA -1.089 55.157 56.287 -0.068 0.000 0.871 18 K CB 1.596 34.068 32.500 -0.047 0.000 1.374 18 K HN 0.312 nan 8.250 nan 0.000 0.459 19 D N 0.856 121.225 120.400 -0.051 0.000 2.455 19 D HA 0.023 4.664 4.640 0.002 0.000 0.241 19 D C 0.603 176.912 176.300 0.014 0.000 1.138 19 D CA 0.212 54.198 54.000 -0.024 0.000 0.877 19 D CB 0.227 41.045 40.800 0.030 0.000 1.187 19 D HN 0.438 nan 8.370 nan 0.000 0.451 20 Y N 1.468 121.829 120.300 0.102 0.000 2.207 20 Y HA -0.216 4.335 4.550 0.002 0.000 0.287 20 Y C 2.380 178.405 175.900 0.209 0.000 1.156 20 Y CA 1.273 59.475 58.100 0.171 0.000 1.182 20 Y CB -0.244 38.257 38.460 0.069 0.000 0.979 20 Y HN 0.468 nan 8.280 nan 0.000 0.521 21 R N 0.310 120.973 120.500 0.272 0.000 2.193 21 R HA -0.122 4.219 4.340 0.002 0.000 0.229 21 R C 1.631 178.046 176.300 0.192 0.000 1.110 21 R CA 1.484 57.718 56.100 0.224 0.000 0.988 21 R CB -1.009 29.358 30.300 0.111 0.000 0.871 21 R HN 0.354 nan 8.270 nan 0.000 0.458 22 L N 0.689 121.990 121.223 0.130 0.000 2.275 22 L HA -0.052 4.289 4.340 0.002 0.000 0.215 22 L C 1.429 178.305 176.870 0.009 0.000 1.119 22 L CA 1.349 56.227 54.840 0.064 0.000 0.790 22 L CB -0.100 41.980 42.059 0.035 0.000 0.919 22 L HN 0.310 nan 8.230 nan 0.000 0.443 23 T N -3.243 111.302 114.554 -0.015 0.000 3.019 23 T HA 0.056 4.407 4.350 0.002 0.000 0.247 23 T C 1.031 175.494 174.700 -0.396 0.000 0.992 23 T CA 0.211 62.149 62.100 -0.271 0.000 1.036 23 T CB 0.135 68.721 68.868 -0.470 0.000 1.063 23 T HN 0.091 nan 8.240 nan 0.000 0.476 24 Y N -0.292 120.052 120.300 0.073 0.000 2.444 24 Y HA 0.416 4.968 4.550 0.002 0.000 0.249 24 Y C 0.106 176.057 175.900 0.085 0.000 1.134 24 Y CA -1.135 56.991 58.100 0.043 0.000 1.261 24 Y CB 0.392 38.875 38.460 0.038 0.000 1.143 24 Y HN 0.177 nan 8.280 nan 0.000 0.523 25 Y N 2.212 122.561 120.300 0.082 0.000 2.385 25 Y HA 0.414 4.965 4.550 0.002 0.000 0.341 25 Y C 0.003 175.922 175.900 0.031 0.000 0.965 25 Y CA -1.390 56.739 58.100 0.048 0.000 1.180 25 Y CB 0.700 39.183 38.460 0.040 0.000 1.139 25 Y HN 0.027 nan 8.280 nan 0.000 0.502 26 T N 5.649 120.015 114.554 -0.313 0.000 3.317 26 T HA 0.271 4.622 4.350 0.002 0.000 0.361 26 T C -2.403 172.152 174.700 -0.240 0.000 1.499 26 T CA -1.703 60.251 62.100 -0.243 0.000 1.529 26 T CB 1.061 69.861 68.868 -0.113 0.000 0.997 26 T HN 0.453 nan 8.240 nan 0.000 0.624 27 P HA 0.064 nan 4.420 nan 0.000 0.230 27 P C 0.269 177.536 177.300 -0.055 0.000 1.158 27 P CA 0.712 63.641 63.100 -0.285 0.000 0.769 27 P CB 0.249 31.725 31.700 -0.374 0.000 0.807 28 D N -1.867 118.509 120.400 -0.041 0.000 2.340 28 D HA 0.004 4.645 4.640 0.002 0.000 0.217 28 D C 0.328 176.648 176.300 0.034 0.000 1.081 28 D CA -0.314 53.685 54.000 -0.002 0.000 0.842 28 D CB -0.421 40.368 40.800 -0.018 0.000 0.934 28 D HN 0.185 nan 8.370 nan 0.000 0.511 29 Y N 1.929 122.193 120.300 -0.060 0.000 2.526 29 Y HA 0.108 4.659 4.550 0.002 0.000 0.330 29 Y C -0.149 175.682 175.900 -0.114 0.000 1.156 29 Y CA -0.247 57.806 58.100 -0.077 0.000 1.419 29 Y CB 0.597 39.018 38.460 -0.064 0.000 1.250 29 Y HN -0.329 nan 8.280 nan 0.000 0.540 30 V N 8.538 128.017 119.914 -0.724 0.000 2.364 30 V HA 0.205 4.326 4.120 0.002 0.000 0.272 30 V C -0.206 175.244 176.094 -1.073 0.000 1.036 30 V CA -0.851 61.051 62.300 -0.664 0.000 0.880 30 V CB 0.639 32.231 31.823 -0.385 0.000 0.991 30 V HN 0.732 nan 8.190 nan 0.000 0.460 31 V N 4.402 123.818 119.914 -0.829 0.000 2.763 31 V HA 0.377 4.498 4.120 0.002 0.000 0.306 31 V C 0.563 176.420 176.094 -0.394 0.000 1.059 31 V CA -0.500 61.410 62.300 -0.650 0.000 1.138 31 V CB 0.128 31.653 31.823 -0.497 0.000 0.940 31 V HN 0.846 nan 8.190 nan 0.000 0.489 32 R N 2.856 123.216 120.500 -0.233 0.000 2.560 32 R HA 0.306 4.647 4.340 0.002 0.000 0.270 32 R C 0.123 176.368 176.300 -0.091 0.000 1.074 32 R CA -0.551 55.472 56.100 -0.127 0.000 1.140 32 R CB 0.476 30.749 30.300 -0.045 0.000 1.073 32 R HN 0.750 nan 8.270 nan 0.000 0.527 33 D N 0.438 120.797 120.400 -0.067 0.000 2.363 33 D HA -0.071 4.570 4.640 0.002 0.000 0.220 33 D C 1.401 177.681 176.300 -0.033 0.000 0.994 33 D CA 1.189 55.158 54.000 -0.051 0.000 0.890 33 D CB 0.178 40.957 40.800 -0.035 0.000 0.906 33 D HN 0.635 nan 8.370 nan 0.000 0.530 34 T N -2.822 111.722 114.554 -0.016 0.000 3.040 34 T HA 0.045 4.396 4.350 0.002 0.000 0.250 34 T C 0.507 175.214 174.700 0.012 0.000 1.058 34 T CA -0.506 61.598 62.100 0.008 0.000 0.988 34 T CB 0.360 69.245 68.868 0.029 0.000 0.993 34 T HN -0.251 nan 8.240 nan 0.000 0.519 35 D N 1.834 122.238 120.400 0.007 0.000 2.414 35 D HA 0.306 4.947 4.640 0.002 0.000 0.242 35 D C -0.143 176.147 176.300 -0.016 0.000 1.129 35 D CA -0.344 53.680 54.000 0.039 0.000 0.885 35 D CB 0.601 41.434 40.800 0.056 0.000 1.198 35 D HN 0.191 nan 8.370 nan 0.000 0.437 36 I N 2.083 122.666 120.570 0.023 0.000 2.395 36 I HA 0.146 4.317 4.170 0.002 0.000 0.289 36 I C 0.088 176.241 176.117 0.059 0.000 1.023 36 I CA -0.104 61.153 61.300 -0.072 0.000 1.350 36 I CB 0.484 38.318 38.000 -0.276 0.000 1.409 36 I HN 0.066 nan 8.210 nan 0.000 0.507 37 L N 6.021 127.147 121.223 -0.162 0.000 2.346 37 L HA 0.886 5.227 4.340 0.002 0.000 0.276 37 L C -0.175 176.560 176.870 -0.224 0.000 1.006 37 L CA -0.814 53.911 54.840 -0.191 0.000 0.817 37 L CB 1.653 43.370 42.059 -0.569 0.000 1.272 37 L HN 0.657 nan 8.230 nan 0.000 0.421 38 A N 2.075 124.966 122.820 0.118 0.000 2.355 38 A HA 0.892 5.213 4.320 0.002 0.000 0.317 38 A C -0.679 176.961 177.584 0.094 0.000 1.094 38 A CA -0.540 51.522 52.037 0.042 0.000 0.764 38 A CB 1.737 20.715 19.000 -0.036 0.000 1.230 38 A HN 0.763 nan 8.150 nan 0.000 0.448 39 A N 1.809 124.553 122.820 -0.126 0.000 2.267 39 A HA 0.729 5.050 4.320 0.002 0.000 0.315 39 A C -1.203 176.027 177.584 -0.590 0.000 1.297 39 A CA -0.280 51.479 52.037 -0.464 0.000 0.865 39 A CB -0.095 18.470 19.000 -0.727 0.000 1.165 39 A HN 0.624 nan 8.150 nan 0.000 0.513 40 F N 1.557 121.307 119.950 -0.333 0.000 2.427 40 F HA 0.479 5.006 4.527 0.002 0.000 0.346 40 F C 0.881 176.539 175.800 -0.237 0.000 1.120 40 F CA -0.363 57.483 58.000 -0.256 0.000 1.033 40 F CB 1.694 40.553 39.000 -0.236 0.000 1.126 40 F HN 0.604 nan 8.300 nan 0.000 0.462 41 R N 5.232 125.732 120.500 0.000 0.000 2.210 41 R HA 0.473 4.814 4.340 0.002 0.000 0.338 41 R C -1.031 175.290 176.300 0.035 0.000 1.062 41 R CA -0.248 55.859 56.100 0.011 0.000 0.902 41 R CB 0.562 30.868 30.300 0.011 0.000 1.050 41 R HN 0.853 nan 8.270 nan 0.000 0.461 42 M N 3.565 123.194 119.600 0.048 0.000 2.321 42 M HA 0.300 4.781 4.480 0.002 0.000 0.315 42 M C -1.231 175.126 176.300 0.095 0.000 1.052 42 M CA -0.334 54.983 55.300 0.028 0.000 0.936 42 M CB 2.342 34.941 32.600 -0.003 0.000 1.639 42 M HN 0.450 nan 8.290 nan 0.000 0.433 43 T N 6.089 120.684 114.554 0.068 0.000 2.977 43 T HA 0.461 4.812 4.350 0.002 0.000 0.346 43 T C -2.646 172.097 174.700 0.072 0.000 1.140 43 T CA -1.151 61.004 62.100 0.092 0.000 1.040 43 T CB 0.730 69.643 68.868 0.075 0.000 1.046 43 T HN 0.404 nan 8.240 nan 0.000 0.494 44 P HA 0.153 nan 4.420 nan 0.000 0.272 44 P C 0.111 177.439 177.300 0.046 0.000 1.230 44 P CA -0.609 62.514 63.100 0.038 0.000 0.788 44 P CB 0.579 32.288 31.700 0.015 0.000 0.949 45 Q N 2.033 121.852 119.800 0.032 0.000 2.421 45 Q HA 0.158 4.499 4.340 0.002 0.000 0.255 45 Q C -1.910 174.109 176.000 0.030 0.000 1.013 45 Q CA -1.328 54.495 55.803 0.032 0.000 0.895 45 Q CB -0.578 28.178 28.738 0.030 0.000 1.271 45 Q HN 0.361 nan 8.270 nan 0.000 0.460 46 P HA -0.037 nan 4.420 nan 0.000 0.264 46 P C 0.474 177.786 177.300 0.019 0.000 1.193 46 P CA 0.834 63.950 63.100 0.027 0.000 0.763 46 P CB 0.322 32.036 31.700 0.023 0.000 0.810 47 G N 1.477 110.287 108.800 0.016 0.000 2.175 47 G HA2 -0.188 3.773 3.960 0.002 0.000 0.244 47 G HA3 -0.188 3.773 3.960 0.002 0.000 0.244 47 G C -0.144 174.758 174.900 0.003 0.000 0.982 47 G CA -0.118 44.988 45.100 0.010 0.000 0.641 47 G HN 0.538 nan 8.290 nan 0.000 0.527 48 V N 2.291 122.205 119.914 -0.001 0.000 2.347 48 V HA 0.477 4.598 4.120 0.002 0.000 0.280 48 V C -1.629 174.430 176.094 -0.059 0.000 1.021 48 V CA -1.669 60.620 62.300 -0.017 0.000 0.847 48 V CB 1.481 33.301 31.823 -0.006 0.000 0.990 48 V HN 0.133 nan 8.190 nan 0.000 0.444 49 P HA 0.192 nan 4.420 nan 0.000 0.268 49 P C -2.071 175.083 177.300 -0.243 0.000 1.205 49 P CA -1.285 61.728 63.100 -0.145 0.000 0.771 49 P CB 0.235 31.859 31.700 -0.128 0.000 0.858 50 P HA -0.191 nan 4.420 nan 0.000 0.216 50 P C 1.065 178.095 177.300 -0.451 0.000 1.150 50 P CA 1.512 64.262 63.100 -0.584 0.000 0.843 50 P CB 0.066 31.110 31.700 -1.093 0.000 0.787 51 E N -0.481 119.435 120.200 -0.473 0.000 2.077 51 E HA -0.207 4.144 4.350 0.002 0.000 0.193 51 E C 2.041 178.381 176.600 -0.433 0.000 0.989 51 E CA 1.141 57.133 56.400 -0.680 0.000 0.800 51 E CB -0.630 28.548 29.700 -0.869 0.000 0.746 51 E HN 0.253 nan 8.360 nan 0.000 0.452 52 E N 0.068 120.117 120.200 -0.253 0.000 2.107 52 E HA -0.131 4.220 4.350 0.002 0.000 0.191 52 E C 1.884 178.420 176.600 -0.107 0.000 0.982 52 E CA 0.930 57.272 56.400 -0.096 0.000 0.809 52 E CB -0.559 29.122 29.700 -0.032 0.000 0.756 52 E HN 0.296 nan 8.360 nan 0.000 0.459 53 C N -0.344 118.853 119.300 -0.172 0.000 2.453 53 C HA 0.083 4.543 4.460 0.002 0.000 0.277 53 C C 2.677 177.498 174.990 -0.281 0.000 1.262 53 C CA 1.352 60.247 59.018 -0.205 0.000 1.718 53 C CB -1.369 26.259 27.740 -0.185 0.000 2.031 53 C HN 0.633 nan 8.230 nan 0.000 0.480 54 G N -0.100 108.546 108.800 -0.256 0.000 2.418 54 G HA2 -0.045 3.916 3.960 0.002 0.000 0.217 54 G HA3 -0.045 3.916 3.960 0.002 0.000 0.217 54 G C 1.947 176.726 174.900 -0.202 0.000 1.158 54 G CA 1.063 46.028 45.100 -0.226 0.000 0.771 54 G HN 0.712 nan 8.290 nan 0.000 0.545 55 A N 1.164 123.903 122.820 -0.134 0.000 1.933 55 A HA 0.276 4.597 4.320 0.002 0.000 0.218 55 A C 2.809 180.206 177.584 -0.312 0.000 1.175 55 A CA 2.185 54.200 52.037 -0.038 0.000 0.628 55 A CB -0.743 18.340 19.000 0.138 0.000 0.814 55 A HN 0.763 nan 8.150 nan 0.000 0.444 56 A N -0.542 121.954 122.820 -0.539 0.000 1.902 56 A HA -0.009 4.312 4.320 0.002 0.000 0.217 56 A C 2.228 179.206 177.584 -1.011 0.000 1.181 56 A CA 1.799 53.119 52.037 -1.195 0.000 0.623 56 A CB -0.918 17.509 19.000 -0.954 0.000 0.818 56 A HN 0.383 nan 8.150 nan 0.000 0.443 57 V N -0.155 119.312 119.914 -0.746 0.000 2.295 57 V HA -0.251 3.870 4.120 0.002 0.000 0.246 57 V C 3.065 178.838 176.094 -0.535 0.000 1.049 57 V CA 1.952 63.812 62.300 -0.733 0.000 1.024 57 V CB -1.248 30.081 31.823 -0.825 0.000 0.648 57 V HN 0.622 nan 8.190 nan 0.000 0.447 58 A N -0.034 122.543 122.820 -0.405 0.000 1.877 58 A HA -0.141 4.180 4.320 0.002 0.000 0.216 58 A C 2.427 179.799 177.584 -0.353 0.000 1.186 58 A CA 2.248 54.130 52.037 -0.258 0.000 0.620 58 A CB -0.826 18.102 19.000 -0.120 0.000 0.822 58 A HN 0.570 nan 8.150 nan 0.000 0.443 59 A N -0.467 121.921 122.820 -0.720 0.000 1.858 59 A HA -0.131 4.190 4.320 0.002 0.000 0.216 59 A C 1.837 179.087 177.584 -0.557 0.000 1.190 59 A CA 1.539 52.885 52.037 -1.152 0.000 0.617 59 A CB -0.400 17.793 19.000 -1.345 0.000 0.827 59 A HN 0.489 nan 8.150 nan 0.000 0.443 60 E N 0.281 120.174 120.200 -0.511 0.000 2.489 60 E HA -0.014 4.337 4.350 0.002 0.000 0.193 60 E C 1.294 177.800 176.600 -0.155 0.000 1.057 60 E CA 0.803 57.032 56.400 -0.284 0.000 0.866 60 E CB -0.010 29.461 29.700 -0.383 0.000 0.916 60 E HN 0.713 nan 8.360 nan 0.000 0.500 61 S N -0.920 114.701 115.700 -0.132 0.000 2.554 61 S HA 0.122 4.593 4.470 0.002 0.000 0.226 61 S C 1.412 176.062 174.600 0.083 0.000 0.980 61 S CA 0.248 58.457 58.200 0.015 0.000 0.939 61 S CB 0.350 63.620 63.200 0.116 0.000 0.832 61 S HN 0.144 nan 8.310 nan 0.000 0.486 62 S N 1.586 117.306 115.700 0.032 0.000 4.238 62 S HA 0.173 4.644 4.470 0.002 0.000 0.167 62 S C 1.379 175.990 174.600 0.017 0.000 0.921 62 S CA 0.629 58.869 58.200 0.066 0.000 1.128 62 S CB -0.201 63.105 63.200 0.176 0.000 1.636 62 S HN 0.533 nan 8.310 nan 0.000 0.753 63 T N -1.028 113.553 114.554 0.046 0.000 2.986 63 T HA 0.491 4.842 4.350 0.002 0.000 0.264 63 T C 0.784 175.524 174.700 0.068 0.000 0.964 63 T CA 0.377 62.518 62.100 0.068 0.000 0.895 63 T CB 0.189 69.147 68.868 0.149 0.000 1.163 63 T HN 0.728 nan 8.240 nan 0.000 0.517 64 G N 0.202 109.002 108.800 -0.001 0.000 2.461 64 G HA2 0.577 4.538 3.960 0.002 0.000 0.329 64 G HA3 0.577 4.538 3.960 0.002 0.000 0.329 64 G C -0.924 174.023 174.900 0.079 0.000 1.170 64 G CA -0.318 44.809 45.100 0.045 0.000 0.935 64 G HN 0.278 nan 8.290 nan 0.000 0.492 65 T N -1.091 113.547 114.554 0.139 0.000 2.693 65 T HA 0.417 4.768 4.350 0.002 0.000 0.278 65 T C 0.597 175.434 174.700 0.227 0.000 0.994 65 T CA -0.475 61.753 62.100 0.213 0.000 1.033 65 T CB 0.812 69.756 68.868 0.128 0.000 1.342 65 T HN 0.683 nan 8.240 nan 0.000 0.538 66 W N 0.798 122.199 121.300 0.169 0.000 2.800 66 W HA 0.289 4.950 4.660 0.002 0.000 0.249 66 W C 0.266 176.765 176.519 -0.032 0.000 1.294 66 W CA 0.451 57.850 57.345 0.091 0.000 1.402 66 W CB -1.016 28.508 29.460 0.107 0.000 1.126 66 W HN 0.537 nan 8.180 nan 0.000 0.652 67 T N 0.877 114.977 114.554 -0.756 0.000 2.883 67 T HA 0.323 4.674 4.350 0.002 0.000 0.301 67 T C -0.455 174.021 174.700 -0.373 0.000 1.158 67 T CA -0.326 61.347 62.100 -0.712 0.000 1.007 67 T CB 1.837 69.901 68.868 -1.340 0.000 1.186 67 T HN -0.214 nan 8.240 nan 0.000 0.499 68 T N 2.720 117.165 114.554 -0.182 0.000 2.888 68 T HA 0.449 4.800 4.350 0.002 0.000 0.301 68 T C 0.238 175.001 174.700 0.105 0.000 1.001 68 T CA -0.316 61.784 62.100 -0.000 0.000 1.147 68 T CB 0.160 69.070 68.868 0.070 0.000 0.931 68 T HN 0.673 nan 8.240 nan 0.000 0.541 69 V N 2.773 122.718 119.914 0.051 0.000 2.667 69 V HA 0.515 4.636 4.120 0.002 0.000 0.308 69 V C 1.086 177.054 176.094 -0.211 0.000 1.048 69 V CA -1.155 61.096 62.300 -0.080 0.000 0.928 69 V CB 1.453 33.141 31.823 -0.224 0.000 1.004 69 V HN 1.049 nan 8.190 nan 0.000 0.444 70 W N 2.111 122.998 121.300 -0.688 0.000 2.467 70 W HA -0.058 4.603 4.660 0.002 0.000 0.275 70 W C 1.421 177.708 176.519 -0.387 0.000 1.239 70 W CA 1.288 58.058 57.345 -0.958 0.000 1.266 70 W CB -1.607 26.960 29.460 -1.488 0.000 1.112 70 W HN 0.750 nan 8.180 nan 0.000 0.576 71 T N -0.950 112.983 114.554 -1.034 0.000 2.962 71 T HA -0.204 4.147 4.350 0.002 0.000 0.270 71 T C 1.127 175.606 174.700 -0.368 0.000 1.088 71 T CA 1.518 63.065 62.100 -0.921 0.000 1.127 71 T CB -0.622 67.620 68.868 -1.043 0.000 0.883 71 T HN -0.105 nan 8.240 nan 0.000 0.493 72 D N 2.159 122.416 120.400 -0.238 0.000 2.172 72 D HA -0.088 4.553 4.640 0.002 0.000 0.196 72 D C 2.302 178.582 176.300 -0.033 0.000 0.999 72 D CA 1.557 55.503 54.000 -0.090 0.000 0.856 72 D CB -0.929 39.855 40.800 -0.027 0.000 0.934 72 D HN 0.611 nan 8.370 nan 0.000 0.453 73 G N -0.126 108.672 108.800 -0.003 0.000 2.509 73 G HA2 -0.121 3.840 3.960 0.002 0.000 0.218 73 G HA3 -0.121 3.840 3.960 0.002 0.000 0.218 73 G C 1.580 176.508 174.900 0.046 0.000 1.124 73 G CA -0.002 45.129 45.100 0.051 0.000 0.776 73 G HN 0.282 nan 8.290 nan 0.000 0.547 74 L N -0.300 120.932 121.223 0.015 0.000 2.418 74 L HA 0.175 4.516 4.340 0.002 0.000 0.218 74 L C 1.609 178.487 176.870 0.014 0.000 1.125 74 L CA 0.382 55.233 54.840 0.019 0.000 0.835 74 L CB 0.110 42.161 42.059 -0.014 0.000 0.953 74 L HN 0.218 nan 8.230 nan 0.000 0.454 75 T N -2.366 112.197 114.554 0.014 0.000 2.724 75 T HA 0.291 4.642 4.350 0.002 0.000 0.274 75 T C -0.535 174.221 174.700 0.093 0.000 0.984 75 T CA -0.435 61.703 62.100 0.064 0.000 1.024 75 T CB 2.008 70.897 68.868 0.035 0.000 1.320 75 T HN -0.134 nan 8.240 nan 0.000 0.555 76 S N 1.629 117.431 115.700 0.170 0.000 2.601 76 S HA 0.368 4.839 4.470 0.002 0.000 0.312 76 S C 0.837 175.506 174.600 0.116 0.000 1.107 76 S CA -0.711 57.541 58.200 0.087 0.000 1.129 76 S CB 0.383 63.586 63.200 0.005 0.000 0.982 76 S HN 0.575 nan 8.310 nan 0.000 0.469 77 L N 4.437 125.700 121.223 0.068 0.000 2.131 77 L HA 0.028 4.369 4.340 0.002 0.000 0.210 77 L C 1.736 178.592 176.870 -0.023 0.000 1.092 77 L CA 1.905 56.776 54.840 0.051 0.000 0.759 77 L CB -0.474 41.580 42.059 -0.008 0.000 0.903 77 L HN 0.605 nan 8.230 nan 0.000 0.435 78 D N -0.875 119.486 120.400 -0.065 0.000 2.149 78 D HA -0.234 4.407 4.640 0.002 0.000 0.198 78 D C 2.302 178.519 176.300 -0.139 0.000 0.990 78 D CA 1.090 55.028 54.000 -0.104 0.000 0.839 78 D CB -0.080 40.671 40.800 -0.083 0.000 0.948 78 D HN 0.309 nan 8.370 nan 0.000 0.460 79 R N -0.916 119.462 120.500 -0.204 0.000 2.115 79 R HA -0.105 4.236 4.340 0.002 0.000 0.226 79 R C 1.382 177.402 176.300 -0.466 0.000 1.100 79 R CA 0.994 56.857 56.100 -0.396 0.000 0.980 79 R CB 0.042 29.964 30.300 -0.631 0.000 0.875 79 R HN 0.229 nan 8.270 nan 0.000 0.445 80 Y N 0.535 120.818 120.300 -0.030 0.000 2.498 80 Y HA 0.144 4.695 4.550 0.002 0.000 0.259 80 Y C 0.219 176.116 175.900 -0.006 0.000 1.086 80 Y CA -0.210 57.877 58.100 -0.021 0.000 1.287 80 Y CB 0.202 38.647 38.460 -0.025 0.000 1.146 80 Y HN -0.057 nan 8.280 nan 0.000 0.523 81 K N 1.179 121.645 120.400 0.111 0.000 2.414 81 K HA 0.327 4.648 4.320 0.002 0.000 0.272 81 K C 0.635 177.277 176.600 0.069 0.000 0.993 81 K CA 0.058 56.428 56.287 0.138 0.000 0.964 81 K CB 0.587 33.113 32.500 0.043 0.000 0.925 81 K HN 0.127 nan 8.250 nan 0.000 0.487 82 G N 2.242 111.117 108.800 0.125 0.000 2.527 82 G HA2 0.207 4.168 3.960 0.002 0.000 0.248 82 G HA3 0.207 4.168 3.960 0.002 0.000 0.248 82 G C -0.787 174.086 174.900 -0.044 0.000 1.231 82 G CA -0.863 44.193 45.100 -0.073 0.000 0.838 82 G HN 0.643 nan 8.290 nan 0.000 0.570 83 R N 0.336 120.731 120.500 -0.175 0.000 2.502 83 R HA 0.259 4.600 4.340 0.002 0.000 0.298 83 R C -1.012 175.313 176.300 0.042 0.000 1.018 83 R CA -0.631 55.409 56.100 -0.101 0.000 0.899 83 R CB 1.694 31.777 30.300 -0.360 0.000 1.181 83 R HN 0.531 nan 8.270 nan 0.000 0.444 84 C N 5.179 124.531 119.300 0.086 0.000 2.540 84 C HA 0.188 4.649 4.460 0.002 0.000 0.377 84 C C 1.049 176.136 174.990 0.162 0.000 1.274 84 C CA -0.355 58.738 59.018 0.125 0.000 1.718 84 C CB -1.142 26.702 27.740 0.173 0.000 2.391 84 C HN 0.982 nan 8.230 nan 0.000 0.565 85 Y N 1.955 122.338 120.300 0.139 0.000 2.445 85 Y HA 0.532 5.083 4.550 0.002 0.000 0.247 85 Y C 0.179 176.145 175.900 0.110 0.000 1.129 85 Y CA -0.452 57.703 58.100 0.092 0.000 1.251 85 Y CB 0.054 38.630 38.460 0.193 0.000 1.176 85 Y HN 0.514 nan 8.280 nan 0.000 0.522 86 D N 0.639 120.963 120.400 -0.127 0.000 2.836 86 D HA 0.435 5.076 4.640 0.002 0.000 0.215 86 D C -1.651 174.760 176.300 0.184 0.000 1.255 86 D CA -0.334 53.675 54.000 0.015 0.000 0.822 86 D CB 1.874 42.576 40.800 -0.162 0.000 1.656 86 D HN 0.193 nan 8.370 nan 0.000 0.511 87 I N 2.162 122.867 120.570 0.225 0.000 2.447 87 I HA 0.333 4.504 4.170 0.002 0.000 0.287 87 I C -0.287 175.971 176.117 0.236 0.000 1.023 87 I CA -0.684 60.745 61.300 0.216 0.000 1.083 87 I CB 2.109 40.169 38.000 0.101 0.000 1.245 87 I HN 0.195 nan 8.210 nan 0.000 0.434 88 E N 8.135 128.507 120.200 0.287 0.000 2.158 88 E HA 0.431 4.782 4.350 0.002 0.000 0.271 88 E C -2.457 174.283 176.600 0.233 0.000 0.911 88 E CA -2.122 54.428 56.400 0.250 0.000 0.767 88 E CB 1.925 31.813 29.700 0.314 0.000 1.120 88 E HN 0.229 nan 8.360 nan 0.000 0.405 89 P HA 0.025 nan 4.420 nan 0.000 0.275 89 P C -0.540 176.738 177.300 -0.036 0.000 1.228 89 P CA -0.275 62.843 63.100 0.030 0.000 0.786 89 P CB 0.974 32.695 31.700 0.034 0.000 0.927 90 V N 5.331 125.160 119.914 -0.141 0.000 2.406 90 V HA 0.214 4.335 4.120 0.002 0.000 0.272 90 V C -1.666 174.381 176.094 -0.078 0.000 1.043 90 V CA -1.675 60.577 62.300 -0.080 0.000 0.915 90 V CB 0.710 32.485 31.823 -0.079 0.000 0.988 90 V HN 0.584 nan 8.190 nan 0.000 0.466 91 P HA 0.281 nan 4.420 nan 0.000 0.276 91 P C 0.750 178.032 177.300 -0.030 0.000 1.243 91 P CA 0.707 63.787 63.100 -0.033 0.000 0.768 91 P CB 1.212 32.900 31.700 -0.020 0.000 0.856 92 G N 1.793 110.575 108.800 -0.031 0.000 2.179 92 G HA2 -0.141 3.820 3.960 0.002 0.000 0.220 92 G HA3 -0.141 3.820 3.960 0.002 0.000 0.220 92 G C -0.166 174.715 174.900 -0.031 0.000 0.990 92 G CA -0.343 44.744 45.100 -0.023 0.000 0.646 92 G HN 0.563 nan 8.290 nan 0.000 0.517 93 E N 0.485 120.651 120.200 -0.057 0.000 2.248 93 E HA 0.379 4.730 4.350 0.002 0.000 0.267 93 E C -0.055 176.483 176.600 -0.103 0.000 0.877 93 E CA -0.711 55.645 56.400 -0.074 0.000 0.759 93 E CB 1.560 31.203 29.700 -0.094 0.000 1.182 93 E HN 0.142 nan 8.360 nan 0.000 0.418 94 D N 0.920 121.275 120.400 -0.074 0.000 2.162 94 D HA -0.102 4.539 4.640 0.002 0.000 0.203 94 D C 0.713 176.956 176.300 -0.094 0.000 0.967 94 D CA 1.020 54.982 54.000 -0.063 0.000 0.840 94 D CB 0.369 41.156 40.800 -0.022 0.000 0.972 94 D HN 0.249 nan 8.370 nan 0.000 0.482 95 N N -0.027 118.609 118.700 -0.106 0.000 2.536 95 N HA 0.047 4.788 4.740 0.002 0.000 0.286 95 N C -1.172 174.273 175.510 -0.109 0.000 1.577 95 N CA -0.043 52.973 53.050 -0.056 0.000 0.883 95 N CB 0.576 39.086 38.487 0.039 0.000 1.390 95 N HN -0.056 nan 8.380 nan 0.000 0.491 96 Q N 0.324 119.911 119.800 -0.355 0.000 2.365 96 Q HA 0.418 4.759 4.340 0.002 0.000 0.269 96 Q C -1.520 174.136 176.000 -0.574 0.000 1.061 96 Q CA -0.696 54.946 55.803 -0.267 0.000 0.816 96 Q CB 2.018 30.681 28.738 -0.125 0.000 1.325 96 Q HN 0.235 nan 8.270 nan 0.000 0.446 97 Y N 1.067 121.367 120.300 0.001 0.000 2.492 97 Y HA 0.406 4.957 4.550 0.002 0.000 0.346 97 Y C -0.399 175.494 175.900 -0.011 0.000 0.997 97 Y CA -1.086 57.016 58.100 0.003 0.000 1.025 97 Y CB 1.392 39.846 38.460 -0.011 0.000 1.263 97 Y HN 0.422 nan 8.280 nan 0.000 0.454 98 I N 2.929 123.581 120.570 0.138 0.000 2.301 98 I HA 0.421 4.592 4.170 0.002 0.000 0.292 98 I C 0.213 176.314 176.117 -0.027 0.000 1.046 98 I CA -0.568 60.729 61.300 -0.005 0.000 1.282 98 I CB 0.273 38.265 38.000 -0.014 0.000 1.409 98 I HN 0.705 nan 8.210 nan 0.000 0.484 99 A N 7.543 130.319 122.820 -0.074 0.000 2.274 99 A HA 0.613 4.934 4.320 0.002 0.000 0.309 99 A C -1.144 176.356 177.584 -0.139 0.000 1.226 99 A CA -0.362 51.654 52.037 -0.034 0.000 0.853 99 A CB 0.294 19.282 19.000 -0.019 0.000 1.146 99 A HN 0.538 nan 8.150 nan 0.000 0.518 100 Y N 1.654 121.908 120.300 -0.077 0.000 2.328 100 Y HA 0.480 5.031 4.550 0.002 0.000 0.337 100 Y C 0.081 175.816 175.900 -0.275 0.000 1.008 100 Y CA -0.344 57.639 58.100 -0.196 0.000 1.129 100 Y CB 1.842 39.971 38.460 -0.551 0.000 1.185 100 Y HN 0.396 nan 8.280 nan 0.000 0.476 101 V N 3.123 123.142 119.914 0.175 0.000 2.540 101 V HA 0.793 4.914 4.120 0.002 0.000 0.302 101 V C -0.316 175.892 176.094 0.190 0.000 1.035 101 V CA -1.070 61.303 62.300 0.121 0.000 0.873 101 V CB 1.605 33.443 31.823 0.025 0.000 0.992 101 V HN 0.844 nan 8.190 nan 0.000 0.428 102 A N 4.206 127.113 122.820 0.146 0.000 2.304 102 A HA 0.894 5.215 4.320 0.002 0.000 0.323 102 A C -1.294 176.158 177.584 -0.220 0.000 1.195 102 A CA -0.325 51.750 52.037 0.062 0.000 0.826 102 A CB 0.620 19.715 19.000 0.159 0.000 1.184 102 A HN 0.729 nan 8.150 nan 0.000 0.496 106 D N 1.733 122.218 120.400 0.142 0.000 2.311 106 D HA -0.062 4.579 4.640 0.002 0.000 0.212 106 D C 2.029 178.369 176.300 0.068 0.000 0.972 106 D CA 1.279 55.364 54.000 0.142 0.000 0.887 106 D CB 0.006 40.938 40.800 0.220 0.000 0.915 106 D HN 0.442 nan 8.370 nan 0.000 0.497 107 L N -0.840 120.338 121.223 -0.075 0.000 2.376 107 L HA 0.003 4.344 4.340 0.002 0.000 0.219 107 L C 0.195 176.727 176.870 -0.564 0.000 1.133 107 L CA 0.374 54.971 54.840 -0.406 0.000 0.816 107 L CB -0.150 41.486 42.059 -0.706 0.000 0.933 107 L HN -0.099 nan 8.230 nan 0.000 0.449 108 F N -0.293 119.615 119.950 -0.071 0.000 2.469 108 F HA 0.288 4.816 4.527 0.001 0.000 0.332 108 F C 0.655 176.480 175.800 0.042 0.000 1.103 108 F CA -1.137 56.813 58.000 -0.083 0.000 0.979 108 F CB 1.071 39.838 39.000 -0.388 0.000 1.137 108 F HN -0.177 nan 8.300 nan 0.000 0.463 109 E N 2.175 122.529 120.200 0.256 0.000 2.299 109 E HA 0.103 4.454 4.350 0.002 0.000 0.272 109 E C -0.704 176.037 176.600 0.233 0.000 1.043 109 E CA -0.530 55.978 56.400 0.181 0.000 0.895 109 E CB 0.485 30.247 29.700 0.103 0.000 1.011 109 E HN 0.511 nan 8.360 nan 0.000 0.432 110 E N 2.838 123.123 120.200 0.143 0.000 2.608 110 E HA 0.088 4.439 4.350 0.002 0.000 0.259 110 E C 0.994 177.380 176.600 -0.357 0.000 0.951 110 E CA 1.460 57.839 56.400 -0.035 0.000 0.945 110 E CB 0.343 30.022 29.700 -0.036 0.000 0.916 110 E HN 0.830 nan 8.360 nan 0.000 0.477 111 G N 2.581 110.771 108.800 -1.016 0.000 2.168 111 G HA2 -0.338 3.623 3.960 0.002 0.000 0.263 111 G HA3 -0.338 3.623 3.960 0.002 0.000 0.263 111 G C 0.348 174.774 174.900 -0.791 0.000 0.977 111 G CA 0.462 44.761 45.100 -1.336 0.000 0.659 111 G HN 0.581 nan 8.290 nan 0.000 0.533 112 S N -0.452 115.019 115.700 -0.382 0.000 2.601 112 S HA 0.553 5.024 4.470 0.002 0.000 0.312 112 S C 1.454 176.217 174.600 0.271 0.000 1.107 112 S CA 0.094 58.319 58.200 0.041 0.000 1.129 112 S CB 1.381 64.621 63.200 0.066 0.000 0.982 112 S HN 0.547 nan 8.310 nan 0.000 0.469 113 V N 4.973 125.050 119.914 0.272 0.000 2.427 113 V HA -0.114 4.007 4.120 0.002 0.000 0.248 113 V C 2.559 178.592 176.094 -0.100 0.000 1.051 113 V CA 2.366 64.675 62.300 0.015 0.000 1.048 113 V CB -1.043 30.529 31.823 -0.418 0.000 0.666 113 V HN 0.863 nan 8.190 nan 0.000 0.456 114 T N 0.286 114.815 114.554 -0.041 0.000 2.624 114 T HA -0.303 4.048 4.350 0.002 0.000 0.268 114 T C 1.913 176.704 174.700 0.150 0.000 1.041 114 T CA 2.152 64.290 62.100 0.063 0.000 1.159 114 T CB -0.533 68.405 68.868 0.116 0.000 0.863 114 T HN 0.585 nan 8.240 nan 0.000 0.434 115 N N 0.437 119.240 118.700 0.173 0.000 2.142 115 N HA -0.077 4.664 4.740 0.002 0.000 0.186 115 N C 2.117 177.799 175.510 0.285 0.000 1.023 115 N CA 1.164 54.333 53.050 0.199 0.000 0.852 115 N CB -0.232 38.369 38.487 0.190 0.000 0.998 115 N HN 0.408 nan 8.380 nan 0.000 0.424 116 M N -0.304 119.519 119.600 0.372 0.000 2.108 116 M HA -0.172 4.309 4.480 0.002 0.000 0.261 116 M C 1.525 177.989 176.300 0.273 0.000 1.066 116 M CA 1.519 57.051 55.300 0.387 0.000 1.107 116 M CB -0.167 32.599 32.600 0.277 0.000 1.356 116 M HN 0.041 nan 8.290 nan 0.000 0.406 117 F N 0.461 120.421 119.950 0.018 0.000 2.134 117 F HA -0.166 4.362 4.527 0.002 0.000 0.299 117 F C 2.503 178.335 175.800 0.054 0.000 1.097 117 F CA 1.841 59.846 58.000 0.008 0.000 1.264 117 F CB -1.165 37.817 39.000 -0.030 0.000 1.001 117 F HN 0.175 nan 8.300 nan 0.000 0.479 118 T N -1.253 113.445 114.554 0.239 0.000 2.759 118 T HA -0.172 4.179 4.350 0.002 0.000 0.269 118 T C 2.308 177.064 174.700 0.093 0.000 1.042 118 T CA 1.696 63.886 62.100 0.151 0.000 1.140 118 T CB -0.378 68.563 68.868 0.122 0.000 0.864 118 T HN 0.152 nan 8.240 nan 0.000 0.455 119 S N 0.749 116.488 115.700 0.064 0.000 2.336 119 S HA 0.141 4.612 4.470 0.002 0.000 0.216 119 S C 2.066 176.662 174.600 -0.006 0.000 1.032 119 S CA 0.633 58.823 58.200 -0.017 0.000 0.973 119 S CB -0.272 62.840 63.200 -0.147 0.000 0.888 119 S HN 0.396 nan 8.310 nan 0.000 0.455 120 I N 1.629 122.178 120.570 -0.034 0.000 2.394 120 I HA -0.072 4.099 4.170 0.002 0.000 0.251 120 I C 1.604 177.841 176.117 0.200 0.000 1.136 120 I CA 1.023 62.322 61.300 -0.003 0.000 1.425 120 I CB -0.113 37.795 38.000 -0.154 0.000 1.079 120 I HN 0.255 nan 8.210 nan 0.000 0.425 121 V N -2.962 117.029 119.914 0.128 0.000 3.159 121 V HA 0.477 4.597 4.120 0.002 0.000 0.333 121 V C 1.544 177.758 176.094 0.201 0.000 1.424 121 V CA 0.249 62.703 62.300 0.256 0.000 1.125 121 V CB -0.333 31.467 31.823 -0.039 0.000 1.075 121 V HN 0.215 nan 8.190 nan 0.000 0.482 122 G N 1.850 110.751 108.800 0.167 0.000 2.484 122 G HA2 -0.156 3.805 3.960 0.002 0.000 0.215 122 G HA3 -0.156 3.805 3.960 0.002 0.000 0.215 122 G C 1.193 176.194 174.900 0.168 0.000 1.219 122 G CA 1.404 46.589 45.100 0.142 0.000 0.791 122 G HN 0.548 nan 8.290 nan 0.000 0.550 123 N N -0.504 118.309 118.700 0.189 0.000 2.360 123 N HA 0.003 4.744 4.740 0.002 0.000 0.211 123 N C 2.265 177.955 175.510 0.300 0.000 1.147 123 N CA 0.880 54.068 53.050 0.229 0.000 0.866 123 N CB 0.369 38.993 38.487 0.228 0.000 1.206 123 N HN 0.274 nan 8.380 nan 0.000 0.478 124 V N -1.122 118.896 119.914 0.173 0.000 2.720 124 V HA -0.056 4.065 4.120 0.002 0.000 0.256 124 V C 1.588 177.686 176.094 0.006 0.000 1.082 124 V CA 1.311 63.566 62.300 -0.076 0.000 1.101 124 V CB -1.173 30.392 31.823 -0.431 0.000 0.693 124 V HN -0.057 nan 8.190 nan 0.000 0.479 125 F N 2.249 122.237 119.950 0.063 0.000 2.748 125 F HA 0.350 4.879 4.527 0.002 0.000 0.299 125 F C 2.276 178.196 175.800 0.201 0.000 1.154 125 F CA 0.999 59.063 58.000 0.107 0.000 1.446 125 F CB -0.470 38.579 39.000 0.083 0.000 1.112 125 F HN 0.332 nan 8.300 nan 0.000 0.584 126 G N -1.640 107.374 108.800 0.356 0.000 3.159 126 G HA2 0.026 3.987 3.960 0.002 0.000 0.232 126 G HA3 0.026 3.987 3.960 0.002 0.000 0.232 126 G C 0.171 175.182 174.900 0.185 0.000 1.116 126 G CA -0.200 45.044 45.100 0.239 0.000 0.767 126 G HN 0.009 nan 8.290 nan 0.000 0.547 127 F N 1.717 121.677 119.950 0.016 0.000 2.602 127 F HA 0.164 4.691 4.527 0.001 0.000 0.385 127 F C 1.779 177.573 175.800 -0.011 0.000 1.063 127 F CA 0.198 58.188 58.000 -0.017 0.000 1.233 127 F CB 1.006 39.966 39.000 -0.067 0.000 1.067 127 F HN -0.041 nan 8.300 nan 0.000 0.564 128 K N 2.777 123.176 120.400 -0.000 0.000 2.211 128 K HA -0.188 4.133 4.320 0.002 0.000 0.204 128 K C 1.885 178.521 176.600 0.060 0.000 1.047 128 K CA 1.314 57.604 56.287 0.006 0.000 0.935 128 K CB -0.124 32.343 32.500 -0.055 0.000 0.728 128 K HN 0.706 nan 8.250 nan 0.000 0.452 129 A N 0.942 123.837 122.820 0.126 0.000 2.206 129 A HA 0.051 4.372 4.320 0.002 0.000 0.211 129 A C 0.590 178.215 177.584 0.069 0.000 1.158 129 A CA 0.328 52.430 52.037 0.109 0.000 0.761 129 A CB -0.386 18.712 19.000 0.164 0.000 0.801 129 A HN 0.217 nan 8.150 nan 0.000 0.473 130 L N -5.601 115.667 121.223 0.075 0.000 2.341 130 L HA 0.676 5.017 4.340 0.002 0.000 0.267 130 L C 0.532 177.438 176.870 0.060 0.000 1.009 130 L CA -0.774 54.090 54.840 0.040 0.000 0.819 130 L CB 1.399 43.450 42.059 -0.014 0.000 1.323 130 L HN -0.026 nan 8.230 nan 0.000 0.425 131 R N 1.263 121.797 120.500 0.058 0.000 2.237 131 R HA 0.691 5.032 4.340 0.002 0.000 0.195 131 R C -0.079 176.276 176.300 0.091 0.000 0.956 131 R CA 0.603 56.739 56.100 0.059 0.000 1.029 131 R CB 0.548 30.876 30.300 0.047 0.000 0.972 131 R HN 0.846 nan 8.270 nan 0.000 0.493 132 A N 0.847 123.749 122.820 0.136 0.000 2.594 132 A HA 0.570 4.891 4.320 0.002 0.000 0.296 132 A C -2.120 175.575 177.584 0.186 0.000 1.056 132 A CA -0.647 51.559 52.037 0.281 0.000 0.693 132 A CB 1.585 20.715 19.000 0.216 0.000 1.278 132 A HN 0.042 nan 8.150 nan 0.000 0.408 133 L N 0.853 122.192 121.223 0.193 0.000 2.493 133 L HA 0.798 5.139 4.340 0.002 0.000 0.265 133 L C -0.647 176.170 176.870 -0.088 0.000 0.954 133 L CA -0.110 54.640 54.840 -0.151 0.000 0.844 133 L CB 1.934 43.636 42.059 -0.595 0.000 1.302 133 L HN 0.827 nan 8.230 nan 0.000 0.405 134 R N 4.113 124.638 120.500 0.042 0.000 2.532 134 R HA 0.545 4.886 4.340 0.002 0.000 0.297 134 R C -1.766 174.620 176.300 0.144 0.000 0.984 134 R CA -0.904 55.295 56.100 0.165 0.000 0.884 134 R CB 1.702 32.070 30.300 0.114 0.000 1.182 134 R HN 0.677 nan 8.270 nan 0.000 0.442 135 L N 4.631 125.976 121.223 0.203 0.000 2.325 135 L HA 0.208 4.548 4.340 0.002 0.000 0.284 135 L C 0.781 177.557 176.870 -0.156 0.000 1.089 135 L CA 0.587 55.356 54.840 -0.119 0.000 0.836 135 L CB 0.997 42.976 42.059 -0.133 0.000 1.184 135 L HN 0.702 nan 8.230 nan 0.000 0.444 136 E N 2.252 122.251 120.200 -0.337 0.000 2.166 136 E HA 0.092 4.443 4.350 0.002 0.000 0.192 136 E C -0.246 176.135 176.600 -0.366 0.000 0.967 136 E CA 0.509 56.669 56.400 -0.399 0.000 0.840 136 E CB 0.435 29.642 29.700 -0.821 0.000 0.795 136 E HN 0.684 nan 8.360 nan 0.000 0.470 137 D N -1.107 119.078 120.400 -0.359 0.000 2.623 137 D HA 0.396 5.037 4.640 0.002 0.000 0.241 137 D C -1.526 174.830 176.300 0.094 0.000 1.241 137 D CA -0.452 53.503 54.000 -0.076 0.000 0.788 137 D CB 1.444 42.226 40.800 -0.029 0.000 1.413 137 D HN -0.154 nan 8.370 nan 0.000 0.429 138 L N 1.393 122.690 121.223 0.122 0.000 2.408 138 L HA 0.518 4.859 4.340 0.002 0.000 0.268 138 L C -0.246 176.560 176.870 -0.108 0.000 0.986 138 L CA -0.935 53.883 54.840 -0.038 0.000 0.820 138 L CB 2.215 44.194 42.059 -0.133 0.000 1.303 138 L HN 0.178 nan 8.230 nan 0.000 0.411 139 R N 4.310 124.529 120.500 -0.468 0.000 2.204 139 R HA 0.388 4.729 4.340 0.002 0.000 0.341 139 R C -0.955 175.136 176.300 -0.347 0.000 1.035 139 R CA -0.627 55.199 56.100 -0.457 0.000 0.887 139 R CB 0.478 30.325 30.300 -0.756 0.000 1.114 139 R HN 0.438 nan 8.270 nan 0.000 0.473 140 I N 7.701 128.070 120.570 -0.334 0.000 2.301 140 I HA 0.278 4.449 4.170 0.002 0.000 0.292 140 I C -1.961 174.004 176.117 -0.252 0.000 1.046 140 I CA -2.717 58.416 61.300 -0.278 0.000 1.282 140 I CB 0.999 38.801 38.000 -0.329 0.000 1.409 140 I HN 0.255 nan 8.210 nan 0.000 0.484 141 P HA 0.238 nan 4.420 nan 0.000 0.275 141 P C -2.272 175.008 177.300 -0.034 0.000 1.228 141 P CA -1.506 61.541 63.100 -0.088 0.000 0.786 141 P CB 0.553 32.228 31.700 -0.041 0.000 0.927 142 P HA -0.227 nan 4.420 nan 0.000 0.217 142 P C 1.510 178.849 177.300 0.064 0.000 1.151 142 P CA 2.368 65.478 63.100 0.018 0.000 0.849 142 P CB -0.452 31.266 31.700 0.030 0.000 0.787 143 A N -2.272 120.593 122.820 0.075 0.000 2.019 143 A HA -0.224 4.097 4.320 0.002 0.000 0.219 143 A C 2.165 179.863 177.584 0.189 0.000 1.164 143 A CA 1.412 53.513 52.037 0.108 0.000 0.644 143 A CB -1.575 17.480 19.000 0.092 0.000 0.805 143 A HN 0.178 nan 8.150 nan 0.000 0.449 144 Y N -0.389 119.938 120.300 0.044 0.000 2.389 144 Y HA 0.036 4.587 4.550 0.002 0.000 0.292 144 Y C 2.331 178.372 175.900 0.235 0.000 1.117 144 Y CA 0.822 58.984 58.100 0.103 0.000 1.195 144 Y CB -0.231 38.246 38.460 0.027 0.000 1.076 144 Y HN 0.035 nan 8.280 nan 0.000 0.548 145 V N 0.933 120.907 119.914 0.099 0.000 2.324 145 V HA -0.347 3.774 4.120 0.002 0.000 0.250 145 V C 2.276 178.472 176.094 0.170 0.000 1.060 145 V CA 2.158 64.504 62.300 0.076 0.000 1.042 145 V CB -0.526 31.331 31.823 0.056 0.000 0.650 145 V HN 0.253 nan 8.190 nan 0.000 0.450 146 K N 0.493 120.966 120.400 0.122 0.000 2.360 146 K HA -0.115 4.206 4.320 0.002 0.000 0.201 146 K C 2.092 178.731 176.600 0.064 0.000 1.046 146 K CA 1.636 57.980 56.287 0.095 0.000 0.945 146 K CB -0.872 31.672 32.500 0.074 0.000 0.750 146 K HN 0.778 nan 8.250 nan 0.000 0.464 147 T N -2.056 112.516 114.554 0.030 0.000 3.113 147 T HA 0.056 4.407 4.350 0.002 0.000 0.256 147 T C 0.540 175.067 174.700 -0.287 0.000 1.131 147 T CA -0.059 61.956 62.100 -0.142 0.000 1.074 147 T CB -0.226 68.485 68.868 -0.262 0.000 0.944 147 T HN -0.156 nan 8.240 nan 0.000 0.516 148 F N 0.412 120.279 119.950 -0.137 0.000 2.422 148 F HA 0.540 5.068 4.527 0.001 0.000 0.333 148 F C 1.344 177.104 175.800 -0.068 0.000 1.095 148 F CA -1.418 56.514 58.000 -0.114 0.000 1.038 148 F CB 1.567 40.487 39.000 -0.133 0.000 1.156 148 F HN -0.270 nan 8.300 nan 0.000 0.483 149 V N 2.159 122.131 119.914 0.097 0.000 2.343 149 V HA -0.009 4.112 4.120 0.002 0.000 0.247 149 V C 1.389 177.510 176.094 0.045 0.000 1.051 149 V CA 1.581 63.906 62.300 0.041 0.000 1.036 149 V CB -1.345 30.482 31.823 0.005 0.000 0.654 149 V HN 1.160 nan 8.190 nan 0.000 0.451 153 H N -0.811 118.228 119.070 -0.050 0.000 1.955 153 H HA 0.481 5.038 4.556 0.001 0.000 0.196 153 H C 1.003 176.313 175.328 -0.030 0.000 0.891 153 H CA 1.131 57.159 56.048 -0.033 0.000 1.001 153 H CB 0.494 30.238 29.762 -0.030 0.000 1.195 153 H HN 0.284 nan 8.280 nan 0.000 0.384 154 G N 1.154 110.005 108.800 0.085 0.000 2.746 154 G HA2 -0.211 3.750 3.960 0.002 0.000 0.685 154 G HA3 -0.211 3.750 3.960 0.002 0.000 0.685 154 G C 0.764 175.699 174.900 0.059 0.000 1.350 154 G CA -0.027 45.092 45.100 0.031 0.000 0.837 154 G HN 0.208 nan 8.290 nan 0.000 0.564 155 I N 0.295 120.890 120.570 0.042 0.000 2.163 155 I HA -0.251 3.920 4.170 0.002 0.000 0.243 155 I C 2.942 179.104 176.117 0.074 0.000 1.085 155 I CA 2.402 63.738 61.300 0.061 0.000 1.347 155 I CB -0.226 37.802 38.000 0.047 0.000 1.044 155 I HN 0.769 nan 8.210 nan 0.000 0.408 156 Q N 1.013 120.857 119.800 0.074 0.000 2.020 156 Q HA -0.197 4.144 4.340 0.002 0.000 0.202 156 Q C 2.350 178.410 176.000 0.099 0.000 0.982 156 Q CA 2.307 58.167 55.803 0.094 0.000 0.838 156 Q CB -0.070 28.717 28.738 0.081 0.000 0.899 156 Q HN 0.382 nan 8.270 nan 0.000 0.423 157 V N 1.471 121.438 119.914 0.090 0.000 2.358 157 V HA -0.245 3.876 4.120 0.002 0.000 0.246 157 V C 2.392 178.517 176.094 0.053 0.000 1.047 157 V CA 2.164 64.518 62.300 0.091 0.000 1.035 157 V CB -0.815 31.086 31.823 0.130 0.000 0.658 157 V HN 0.525 nan 8.190 nan 0.000 0.452 158 E N 0.523 120.752 120.200 0.049 0.000 2.049 158 E HA -0.291 4.060 4.350 0.002 0.000 0.198 158 E C 2.453 179.061 176.600 0.012 0.000 1.007 158 E CA 1.770 58.182 56.400 0.020 0.000 0.809 158 E CB -0.161 29.583 29.700 0.073 0.000 0.749 158 E HN 0.488 nan 8.360 nan 0.000 0.450 159 R N 0.215 120.721 120.500 0.009 0.000 2.105 159 R HA -0.141 4.200 4.340 0.002 0.000 0.239 159 R C 2.040 178.221 176.300 -0.199 0.000 1.135 159 R CA 1.582 57.612 56.100 -0.117 0.000 0.967 159 R CB -0.215 30.054 30.300 -0.052 0.000 0.861 159 R HN 0.342 nan 8.270 nan 0.000 0.442 160 D N 0.422 120.837 120.400 0.025 0.000 2.117 160 D HA -0.115 4.526 4.640 0.002 0.000 0.198 160 D C 1.771 178.095 176.300 0.040 0.000 0.982 160 D CA 1.131 55.200 54.000 0.115 0.000 0.828 160 D CB -0.016 40.874 40.800 0.151 0.000 0.967 160 D HN 0.184 nan 8.370 nan 0.000 0.464 161 K N 0.312 120.713 120.400 0.002 0.000 2.097 161 K HA 0.006 4.327 4.320 0.002 0.000 0.205 161 K C 2.164 178.753 176.600 -0.018 0.000 1.050 161 K CA 0.492 56.772 56.287 -0.012 0.000 0.938 161 K CB -0.029 32.437 32.500 -0.056 0.000 0.718 161 K HN 0.225 nan 8.250 nan 0.000 0.442 162 L N 0.502 121.698 121.223 -0.045 0.000 2.509 162 L HA 0.046 4.387 4.340 0.002 0.000 0.222 162 L C 0.588 177.387 176.870 -0.119 0.000 1.123 162 L CA -0.017 54.790 54.840 -0.055 0.000 0.856 162 L CB -0.565 41.477 42.059 -0.029 0.000 0.985 162 L HN 0.359 nan 8.230 nan 0.000 0.456 163 N N 1.439 120.032 118.700 -0.178 0.000 2.740 163 N HA -0.188 4.553 4.740 0.002 0.000 0.248 163 N C -0.521 174.771 175.510 -0.364 0.000 1.062 163 N CA 0.446 53.379 53.050 -0.194 0.000 0.704 163 N CB -0.372 38.117 38.487 0.004 0.000 0.968 163 N HN 0.382 nan 8.380 nan 0.000 0.547 164 K N 1.530 121.523 120.400 -0.678 0.000 2.502 164 K HA 0.386 4.707 4.320 0.002 0.000 0.254 164 K C -1.445 174.795 176.600 -0.599 0.000 0.947 164 K CA -0.337 55.677 56.287 -0.455 0.000 0.834 164 K CB 1.038 33.389 32.500 -0.248 0.000 1.112 164 K HN 0.116 nan 8.250 nan 0.000 0.427 165 Y N -0.561 119.747 120.300 0.014 0.000 2.562 165 Y HA 0.458 5.009 4.550 0.002 0.000 0.345 165 Y C 1.044 176.953 175.900 0.014 0.000 1.045 165 Y CA -0.741 57.370 58.100 0.018 0.000 1.028 165 Y CB 2.560 41.030 38.460 0.018 0.000 1.297 165 Y HN 0.727 nan 8.280 nan 0.000 0.463 166 G N 1.348 110.258 108.800 0.183 0.000 2.176 166 G HA2 -0.179 3.782 3.960 0.002 0.000 0.232 166 G HA3 -0.179 3.782 3.960 0.002 0.000 0.232 166 G C -0.229 174.713 174.900 0.070 0.000 0.986 166 G CA 0.136 45.300 45.100 0.107 0.000 0.643 166 G HN 0.916 nan 8.290 nan 0.000 0.522 167 R N -1.305 119.233 120.500 0.063 0.000 2.712 167 R HA 0.620 4.961 4.340 0.002 0.000 0.272 167 R C 0.315 176.639 176.300 0.041 0.000 1.032 167 R CA -0.501 55.626 56.100 0.046 0.000 0.874 167 R CB 0.121 30.439 30.300 0.031 0.000 1.256 167 R HN 1.010 nan 8.270 nan 0.000 0.468 168 G N 1.395 110.221 108.800 0.043 0.000 2.544 168 G HA2 0.352 4.313 3.960 0.002 0.000 0.242 168 G HA3 0.352 4.313 3.960 0.002 0.000 0.242 168 G C -0.091 174.824 174.900 0.025 0.000 1.247 168 G CA -0.846 44.276 45.100 0.036 0.000 0.840 168 G HN 0.388 nan 8.290 nan 0.000 0.578 169 L N 0.378 121.616 121.223 0.025 0.000 2.436 169 L HA 0.378 4.719 4.340 0.002 0.000 0.265 169 L C 0.291 177.197 176.870 0.060 0.000 1.168 169 L CA -0.378 54.485 54.840 0.038 0.000 0.815 169 L CB 0.852 42.994 42.059 0.138 0.000 1.109 169 L HN 0.218 nan 8.230 nan 0.000 0.462 170 L N 1.329 122.581 121.223 0.048 0.000 2.341 170 L HA 0.702 5.043 4.340 0.002 0.000 0.278 170 L C 0.196 177.132 176.870 0.109 0.000 1.005 170 L CA -0.261 54.638 54.840 0.097 0.000 0.818 170 L CB 1.863 43.959 42.059 0.062 0.000 1.259 170 L HN 0.736 nan 8.230 nan 0.000 0.418 171 G N 0.840 109.725 108.800 0.141 0.000 3.022 171 G HA2 0.677 4.638 3.960 0.002 0.000 0.284 171 G HA3 0.677 4.638 3.960 0.002 0.000 0.284 171 G C -1.602 173.337 174.900 0.063 0.000 1.375 171 G CA -0.465 44.686 45.100 0.086 0.000 0.902 171 G HN 0.453 nan 8.290 nan 0.000 0.538 172 S N -1.435 114.248 115.700 -0.028 0.000 2.560 172 S HA 0.563 5.034 4.470 0.002 0.000 0.283 172 S C -0.869 173.691 174.600 -0.067 0.000 1.141 172 S CA -0.513 57.686 58.200 -0.003 0.000 0.902 172 S CB 1.261 64.480 63.200 0.031 0.000 1.104 172 S HN 0.765 nan 8.310 nan 0.000 0.454 173 T N 5.297 119.835 114.554 -0.027 0.000 2.806 173 T HA 0.425 4.776 4.350 0.002 0.000 0.290 173 T C 0.357 175.051 174.700 -0.010 0.000 0.966 173 T CA -0.560 61.533 62.100 -0.013 0.000 1.060 173 T CB 0.236 69.129 68.868 0.040 0.000 0.927 173 T HN 0.543 nan 8.240 nan 0.000 0.485 174 I N 3.801 124.351 120.570 -0.033 0.000 2.648 174 I HA 0.222 4.393 4.170 0.002 0.000 0.284 174 I C 0.659 176.740 176.117 -0.061 0.000 1.153 174 I CA 0.028 61.244 61.300 -0.139 0.000 1.426 174 I CB -0.086 37.602 38.000 -0.520 0.000 1.381 174 I HN 0.448 nan 8.210 nan 0.000 0.571 175 K N 6.569 126.937 120.400 -0.055 0.000 2.435 175 K HA 0.573 4.893 4.320 0.002 0.000 0.251 175 K C -2.447 174.144 176.600 -0.015 0.000 0.954 175 K CA -1.651 54.635 56.287 -0.002 0.000 0.820 175 K CB 1.622 34.137 32.500 0.026 0.000 1.292 175 K HN 0.279 nan 8.250 nan 0.000 0.436 176 P HA 0.152 nan 4.420 nan 0.000 0.270 176 P C 0.293 177.613 177.300 0.032 0.000 1.223 176 P CA -0.181 62.924 63.100 0.009 0.000 0.785 176 P CB 0.872 32.563 31.700 -0.016 0.000 0.923 177 K N 0.296 120.718 120.400 0.035 0.000 2.034 177 K HA -0.096 4.225 4.320 0.002 0.000 0.214 177 K C 0.764 177.417 176.600 0.089 0.000 1.051 177 K CA 1.326 57.654 56.287 0.069 0.000 0.931 177 K CB -0.336 32.190 32.500 0.043 0.000 0.715 177 K HN 0.399 nan 8.250 nan 0.000 0.446 178 L N -2.171 119.030 121.223 -0.037 0.000 2.333 178 L HA 0.436 4.777 4.340 0.002 0.000 0.263 178 L C 0.799 177.324 176.870 -0.575 0.000 1.014 178 L CA -0.344 54.334 54.840 -0.271 0.000 0.820 178 L CB 2.209 44.134 42.059 -0.223 0.000 1.352 178 L HN 0.464 nan 8.230 nan 0.000 0.421 179 G N 0.911 108.898 108.800 -1.355 0.000 2.253 179 G HA2 -0.182 3.779 3.960 0.002 0.000 0.209 179 G HA3 -0.182 3.779 3.960 0.002 0.000 0.209 179 G C -0.107 174.619 174.900 -0.290 0.000 0.997 179 G CA -0.575 44.019 45.100 -0.845 0.000 0.640 179 G HN 0.316 nan 8.290 nan 0.000 0.496 180 L N 2.637 123.827 121.223 -0.055 0.000 2.397 180 L HA 0.509 4.850 4.340 0.002 0.000 0.271 180 L C 1.544 178.611 176.870 0.330 0.000 1.148 180 L CA 0.054 54.999 54.840 0.175 0.000 0.825 180 L CB 1.308 43.523 42.059 0.259 0.000 1.117 180 L HN 0.487 nan 8.230 nan 0.000 0.456 181 S N 1.913 117.748 115.700 0.225 0.000 2.593 181 S HA 0.224 4.695 4.470 0.002 0.000 0.269 181 S C 1.161 175.876 174.600 0.191 0.000 1.334 181 S CA -0.167 58.150 58.200 0.195 0.000 1.015 181 S CB 1.490 64.746 63.200 0.092 0.000 0.912 181 S HN 0.712 nan 8.310 nan 0.000 0.541 182 A N 1.634 124.545 122.820 0.153 0.000 1.917 182 A HA -0.165 4.156 4.320 0.002 0.000 0.219 182 A C 2.124 179.717 177.584 0.015 0.000 1.182 182 A CA 2.216 54.366 52.037 0.189 0.000 0.633 182 A CB -1.040 18.151 19.000 0.318 0.000 0.819 182 A HN 0.937 nan 8.150 nan 0.000 0.448 183 K N 0.107 120.308 120.400 -0.332 0.000 2.025 183 K HA -0.102 4.219 4.320 0.002 0.000 0.207 183 K C 1.713 178.140 176.600 -0.289 0.000 1.049 183 K CA 1.758 57.581 56.287 -0.772 0.000 0.933 183 K CB -0.282 31.783 32.500 -0.726 0.000 0.714 183 K HN 0.423 nan 8.250 nan 0.000 0.438 184 N N -0.314 118.327 118.700 -0.099 0.000 2.166 184 N HA -0.167 4.574 4.740 0.002 0.000 0.186 184 N C 1.597 177.131 175.510 0.040 0.000 1.019 184 N CA 1.112 54.154 53.050 -0.013 0.000 0.856 184 N CB -0.411 38.087 38.487 0.018 0.000 0.993 184 N HN 0.239 nan 8.380 nan 0.000 0.426 185 Y N 1.274 121.575 120.300 0.001 0.000 2.081 185 Y HA -0.178 4.373 4.550 0.001 0.000 0.280 185 Y C 2.491 178.401 175.900 0.016 0.000 1.163 185 Y CA 1.979 60.103 58.100 0.040 0.000 1.135 185 Y CB -0.656 37.854 38.460 0.084 0.000 0.970 185 Y HN 0.095 nan 8.280 nan 0.000 0.498 186 G N -0.910 107.990 108.800 0.167 0.000 2.421 186 G HA2 -0.247 3.714 3.960 0.002 0.000 0.217 186 G HA3 -0.247 3.714 3.960 0.002 0.000 0.217 186 G C 1.720 176.677 174.900 0.094 0.000 1.143 186 G CA 0.697 45.871 45.100 0.123 0.000 0.784 186 G HN 0.330 nan 8.290 nan 0.000 0.541 187 R N 0.577 121.104 120.500 0.046 0.000 2.073 187 R HA 0.002 4.343 4.340 0.002 0.000 0.234 187 R C 2.774 179.120 176.300 0.076 0.000 1.134 187 R CA 1.618 57.766 56.100 0.080 0.000 0.952 187 R CB -0.414 29.897 30.300 0.018 0.000 0.850 187 R HN 0.254 nan 8.270 nan 0.000 0.433 188 A N 0.368 123.188 122.820 -0.001 0.000 1.898 188 A HA -0.077 4.244 4.320 0.002 0.000 0.216 188 A C 2.295 179.857 177.584 -0.036 0.000 1.181 188 A CA 1.494 53.503 52.037 -0.046 0.000 0.620 188 A CB -0.533 18.391 19.000 -0.126 0.000 0.819 188 A HN 0.234 nan 8.150 nan 0.000 0.442 189 V N -1.018 118.887 119.914 -0.015 0.000 2.255 189 V HA -0.312 3.809 4.120 0.002 0.000 0.247 189 V C 2.410 178.544 176.094 0.067 0.000 1.051 189 V CA 2.285 64.607 62.300 0.037 0.000 1.018 189 V CB -1.109 30.735 31.823 0.035 0.000 0.641 189 V HN 0.751 nan 8.190 nan 0.000 0.445 190 Y N 1.461 121.759 120.300 -0.004 0.000 2.165 190 Y HA -0.227 4.325 4.550 0.003 0.000 0.286 190 Y C 2.536 178.436 175.900 0.000 0.000 1.155 190 Y CA 1.989 60.092 58.100 0.004 0.000 1.164 190 Y CB -0.328 38.140 38.460 0.014 0.000 0.978 190 Y HN 0.290 nan 8.280 nan 0.000 0.513 191 E N -0.569 119.431 120.200 -0.333 0.000 2.150 191 E HA -0.179 4.172 4.350 0.002 0.000 0.193 191 E C 2.465 178.916 176.600 -0.248 0.000 0.985 191 E CA 1.250 57.413 56.400 -0.394 0.000 0.814 191 E CB -0.796 28.795 29.700 -0.182 0.000 0.752 191 E HN 0.552 nan 8.360 nan 0.000 0.466 192 C N 0.680 119.895 119.300 -0.143 0.000 2.462 192 C HA -0.048 4.413 4.460 0.002 0.000 0.278 192 C C 2.863 177.793 174.990 -0.099 0.000 1.253 192 C CA 0.303 59.266 59.018 -0.093 0.000 1.713 192 C CB -1.114 26.600 27.740 -0.043 0.000 2.049 192 C HN 0.356 nan 8.230 nan 0.000 0.477 193 L N 1.286 122.460 121.223 -0.082 0.000 2.083 193 L HA -0.168 4.173 4.340 0.002 0.000 0.209 193 L C 2.896 179.714 176.870 -0.085 0.000 1.083 193 L CA 1.837 56.642 54.840 -0.058 0.000 0.752 193 L CB -0.739 41.322 42.059 0.002 0.000 0.899 193 L HN 0.489 nan 8.230 nan 0.000 0.433 194 R N 0.412 120.814 120.500 -0.164 0.000 2.189 194 R HA -0.064 4.277 4.340 0.002 0.000 0.223 194 R C 1.941 178.166 176.300 -0.125 0.000 1.092 194 R CA 1.297 57.302 56.100 -0.158 0.000 0.989 194 R CB -0.669 29.430 30.300 -0.334 0.000 0.876 194 R HN 0.251 nan 8.270 nan 0.000 0.457 195 G N -0.661 108.058 108.800 -0.135 0.000 2.712 195 G HA2 0.223 4.184 3.960 0.002 0.000 0.212 195 G HA3 0.223 4.184 3.960 0.002 0.000 0.212 195 G C 0.925 175.776 174.900 -0.082 0.000 1.142 195 G CA 0.345 45.380 45.100 -0.108 0.000 0.789 195 G HN 0.586 nan 8.290 nan 0.000 0.535 196 G N -0.844 107.910 108.800 -0.076 0.000 2.559 196 G HA2 -0.138 3.823 3.960 0.002 0.000 0.202 196 G HA3 -0.138 3.823 3.960 0.002 0.000 0.202 196 G C 0.240 175.096 174.900 -0.072 0.000 0.992 196 G CA -0.403 44.658 45.100 -0.064 0.000 0.764 196 G HN 0.296 nan 8.290 nan 0.000 0.525 197 L N 1.481 122.659 121.223 -0.075 0.000 2.397 197 L HA 0.365 4.706 4.340 0.002 0.000 0.271 197 L C 0.973 177.763 176.870 -0.134 0.000 1.148 197 L CA -0.704 54.092 54.840 -0.075 0.000 0.825 197 L CB 0.666 42.700 42.059 -0.042 0.000 1.117 197 L HN -0.014 nan 8.230 nan 0.000 0.456 198 D N 1.512 121.780 120.400 -0.221 0.000 2.162 198 D HA 0.030 4.671 4.640 0.002 0.000 0.203 198 D C -0.082 175.853 176.300 -0.610 0.000 0.967 198 D CA 1.559 55.270 54.000 -0.482 0.000 0.840 198 D CB 0.273 40.648 40.800 -0.709 0.000 0.972 198 D HN 0.154 nan 8.370 nan 0.000 0.482 199 F N -0.091 119.821 119.950 -0.063 0.000 2.588 199 F HA 0.318 4.846 4.527 0.000 0.000 0.314 199 F C 0.652 176.292 175.800 -0.266 0.000 1.069 199 F CA -1.044 56.850 58.000 -0.176 0.000 0.931 199 F CB 1.776 40.619 39.000 -0.262 0.000 1.260 199 F HN -0.338 nan 8.300 nan 0.000 0.465 203 D N 1.315 121.844 120.400 0.215 0.000 2.419 203 D HA -0.037 4.604 4.640 0.002 0.000 0.236 203 D C 1.590 177.887 176.300 -0.005 0.000 1.165 203 D CA 0.117 54.176 54.000 0.098 0.000 0.882 203 D CB 1.049 41.921 40.800 0.119 0.000 1.201 203 D HN 0.413 nan 8.370 nan 0.000 0.443 204 E N 2.611 122.690 120.200 -0.201 0.000 2.171 204 E HA -0.277 4.074 4.350 0.002 0.000 0.197 204 E C 0.758 177.253 176.600 -0.174 0.000 0.997 204 E CA 1.318 57.480 56.400 -0.396 0.000 0.810 204 E CB -0.411 28.671 29.700 -1.031 0.000 0.738 204 E HN 0.516 nan 8.360 nan 0.000 0.467 205 N N 0.983 119.635 118.700 -0.080 0.000 2.336 205 N HA -0.004 4.737 4.740 0.002 0.000 0.189 205 N C 0.128 175.677 175.510 0.064 0.000 1.113 205 N CA -0.000 53.044 53.050 -0.010 0.000 0.858 205 N CB -0.003 38.490 38.487 0.009 0.000 0.970 205 N HN -0.038 nan 8.380 nan 0.000 0.471 206 V N 1.884 121.853 119.914 0.091 0.000 2.397 206 V HA 0.154 4.275 4.120 0.002 0.000 0.262 206 V C 0.288 176.429 176.094 0.078 0.000 1.047 206 V CA -0.090 62.287 62.300 0.128 0.000 1.003 206 V CB -0.510 31.405 31.823 0.153 0.000 1.037 206 V HN 0.324 nan 8.190 nan 0.000 0.480 207 N N 2.617 121.346 118.700 0.048 0.000 3.039 207 N HA 0.243 4.984 4.740 0.002 0.000 0.188 207 N C -0.205 175.327 175.510 0.036 0.000 1.310 207 N CA -0.357 52.713 53.050 0.033 0.000 1.111 207 N CB 0.586 39.069 38.487 -0.006 0.000 1.311 207 N HN 0.499 nan 8.380 nan 0.000 0.490 208 S N 0.316 116.012 115.700 -0.008 0.000 2.736 208 S HA 0.448 4.919 4.470 0.002 0.000 0.285 208 S C -1.746 172.775 174.600 -0.133 0.000 1.163 208 S CA -0.402 57.794 58.200 -0.008 0.000 1.025 208 S CB 1.050 64.360 63.200 0.184 0.000 1.030 208 S HN 0.248 nan 8.310 nan 0.000 0.486 209 Q N 3.471 123.069 119.800 -0.337 0.000 2.495 209 Q HA 0.491 4.832 4.340 0.002 0.000 0.287 209 Q C -2.060 173.661 176.000 -0.465 0.000 1.078 209 Q CA -1.889 53.642 55.803 -0.453 0.000 0.793 209 Q CB 1.773 30.030 28.738 -0.801 0.000 1.459 209 Q HN 0.264 nan 8.270 nan 0.000 0.422 210 P HA -0.193 nan 4.420 nan 0.000 0.216 210 P C 0.578 177.828 177.300 -0.084 0.000 1.150 210 P CA 1.380 64.415 63.100 -0.109 0.000 0.843 210 P CB 0.027 31.734 31.700 0.012 0.000 0.787 211 F N -2.456 117.508 119.950 0.025 0.000 2.502 211 F HA 0.229 4.757 4.527 0.001 0.000 0.298 211 F C 0.979 176.798 175.800 0.032 0.000 1.111 211 F CA 0.228 58.246 58.000 0.030 0.000 1.445 211 F CB -0.593 38.431 39.000 0.039 0.000 1.081 211 F HN -0.170 nan 8.300 nan 0.000 0.558 212 M N 1.296 120.655 119.600 -0.402 0.000 2.355 212 M HA 0.323 4.804 4.480 0.002 0.000 0.232 212 M C -1.451 174.690 176.300 -0.266 0.000 0.988 212 M CA -0.527 54.654 55.300 -0.198 0.000 0.931 212 M CB 1.029 33.616 32.600 -0.020 0.000 2.294 212 M HN -0.187 nan 8.290 nan 0.000 0.459 213 R N 3.575 123.977 120.500 -0.163 0.000 2.531 213 R HA 0.299 4.640 4.340 0.002 0.000 0.273 213 R C 1.049 177.258 176.300 -0.151 0.000 1.070 213 R CA -0.213 55.786 56.100 -0.167 0.000 1.112 213 R CB 0.530 30.701 30.300 -0.214 0.000 1.049 213 R HN 0.953 nan 8.270 nan 0.000 0.508 214 W N 3.378 124.560 121.300 -0.196 0.000 2.358 214 W HA -0.110 4.566 4.660 0.026 0.000 0.303 214 W C 1.179 177.506 176.519 -0.321 0.000 1.208 214 W CA 0.667 57.865 57.345 -0.245 0.000 1.274 214 W CB -0.467 28.769 29.460 -0.373 0.000 1.138 214 W HN 0.555 nan 8.180 nan 0.000 0.515 215 R N 1.043 120.805 120.500 -1.229 0.000 2.115 215 R HA -0.122 4.219 4.340 0.002 0.000 0.226 215 R C 1.824 177.850 176.300 -0.456 0.000 1.100 215 R CA 1.845 57.224 56.100 -1.201 0.000 0.980 215 R CB -0.350 28.972 30.300 -1.630 0.000 0.875 215 R HN -0.055 nan 8.270 nan 0.000 0.445 216 D N 0.216 120.411 120.400 -0.340 0.000 2.104 216 D HA -0.220 4.421 4.640 0.002 0.000 0.194 216 D C 1.851 178.191 176.300 0.067 0.000 0.994 216 D CA 1.181 55.104 54.000 -0.129 0.000 0.830 216 D CB -0.240 40.546 40.800 -0.022 0.000 0.959 216 D HN 0.240 nan 8.370 nan 0.000 0.452 217 R N -0.298 120.282 120.500 0.132 0.000 2.080 217 R HA -0.163 4.178 4.340 0.002 0.000 0.236 217 R C 2.316 178.806 176.300 0.318 0.000 1.137 217 R CA 1.178 57.422 56.100 0.241 0.000 0.943 217 R CB -0.374 30.024 30.300 0.164 0.000 0.846 217 R HN 0.045 nan 8.270 nan 0.000 0.431 218 F N 0.736 120.714 119.950 0.047 0.000 2.126 218 F HA -0.185 4.343 4.527 0.002 0.000 0.299 218 F C 2.136 177.940 175.800 0.005 0.000 1.096 218 F CA 0.984 59.026 58.000 0.070 0.000 1.255 218 F CB -0.792 38.306 39.000 0.162 0.000 0.997 218 F HN 0.056 nan 8.300 nan 0.000 0.479 219 L N -1.449 119.845 121.223 0.119 0.000 2.017 219 L HA -0.205 4.136 4.340 0.002 0.000 0.208 219 L C 2.312 179.137 176.870 -0.076 0.000 1.073 219 L CA 1.618 56.422 54.840 -0.061 0.000 0.745 219 L CB -0.981 40.923 42.059 -0.257 0.000 0.894 219 L HN -0.040 nan 8.230 nan 0.000 0.432 220 F N -1.566 118.414 119.950 0.050 0.000 2.186 220 F HA -0.153 4.360 4.527 -0.024 0.000 0.299 220 F C 2.378 178.186 175.800 0.013 0.000 1.090 220 F CA 0.939 58.961 58.000 0.036 0.000 1.307 220 F CB -0.973 38.056 39.000 0.050 0.000 1.019 220 F HN -0.185 nan 8.300 nan 0.000 0.489 221 V N -0.173 119.834 119.914 0.156 0.000 2.343 221 V HA -0.298 3.823 4.120 0.002 0.000 0.247 221 V C 2.595 178.653 176.094 -0.059 0.000 1.051 221 V CA 1.693 63.982 62.300 -0.017 0.000 1.036 221 V CB -1.307 30.391 31.823 -0.208 0.000 0.654 221 V HN 0.341 nan 8.190 nan 0.000 0.451 222 A N -0.558 122.232 122.820 -0.049 0.000 1.883 222 A HA -0.309 4.012 4.320 0.002 0.000 0.217 222 A C 2.277 179.809 177.584 -0.087 0.000 1.186 222 A CA 2.178 54.132 52.037 -0.138 0.000 0.624 222 A CB -0.585 18.421 19.000 0.010 0.000 0.822 222 A HN 0.618 nan 8.150 nan 0.000 0.444 223 E N -0.266 119.972 120.200 0.063 0.000 2.049 223 E HA -0.203 4.148 4.350 0.002 0.000 0.198 223 E C 2.238 178.878 176.600 0.067 0.000 1.007 223 E CA 1.238 57.706 56.400 0.113 0.000 0.809 223 E CB -0.279 29.496 29.700 0.125 0.000 0.749 223 E HN 0.550 nan 8.360 nan 0.000 0.450 224 A N 1.144 123.997 122.820 0.056 0.000 1.883 224 A HA -0.205 4.116 4.320 0.002 0.000 0.217 224 A C 2.203 179.837 177.584 0.084 0.000 1.186 224 A CA 1.597 53.685 52.037 0.085 0.000 0.624 224 A CB -0.768 18.304 19.000 0.120 0.000 0.822 224 A HN 0.343 nan 8.150 nan 0.000 0.444 225 I N -1.776 118.770 120.570 -0.039 0.000 2.151 225 I HA -0.320 3.851 4.170 0.002 0.000 0.243 225 I C 2.391 178.474 176.117 -0.057 0.000 1.080 225 I CA 1.665 62.899 61.300 -0.111 0.000 1.339 225 I CB -0.432 37.371 38.000 -0.329 0.000 1.039 225 I HN 0.411 nan 8.210 nan 0.000 0.409 226 Y N 0.539 120.879 120.300 0.066 0.000 2.314 226 Y HA -0.154 4.395 4.550 -0.001 0.000 0.293 226 Y C 2.501 178.425 175.900 0.041 0.000 1.129 226 Y CA 0.894 59.022 58.100 0.047 0.000 1.201 226 Y CB -0.665 37.814 38.460 0.031 0.000 0.999 226 Y HN 0.102 nan 8.280 nan 0.000 0.541 227 K N 0.251 120.749 120.400 0.164 0.000 2.025 227 K HA -0.124 4.197 4.320 0.002 0.000 0.207 227 K C 2.298 179.010 176.600 0.186 0.000 1.049 227 K CA 1.131 57.464 56.287 0.077 0.000 0.933 227 K CB -0.223 32.178 32.500 -0.164 0.000 0.714 227 K HN 0.209 nan 8.250 nan 0.000 0.438 228 A N 1.100 124.085 122.820 0.276 0.000 1.933 228 A HA -0.229 4.092 4.320 0.002 0.000 0.218 228 A C 2.084 179.753 177.584 0.142 0.000 1.175 228 A CA 1.645 53.834 52.037 0.254 0.000 0.628 228 A CB -0.610 18.505 19.000 0.191 0.000 0.814 228 A HN 0.557 nan 8.150 nan 0.000 0.444 229 Q N -0.498 119.381 119.800 0.132 0.000 2.050 229 Q HA -0.135 4.206 4.340 0.002 0.000 0.202 229 Q C 2.183 178.243 176.000 0.100 0.000 0.980 229 Q CA 1.728 57.597 55.803 0.110 0.000 0.840 229 Q CB -0.365 28.464 28.738 0.151 0.000 0.898 229 Q HN 0.597 nan 8.270 nan 0.000 0.424 230 A N 0.654 123.543 122.820 0.113 0.000 1.933 230 A HA -0.248 4.073 4.320 0.002 0.000 0.218 230 A C 1.887 179.516 177.584 0.075 0.000 1.175 230 A CA 1.706 53.792 52.037 0.082 0.000 0.628 230 A CB -0.672 18.372 19.000 0.073 0.000 0.814 230 A HN 0.632 nan 8.150 nan 0.000 0.444 231 E N -0.575 119.684 120.200 0.098 0.000 2.072 231 E HA -0.157 4.194 4.350 0.002 0.000 0.191 231 E C 2.000 178.638 176.600 0.064 0.000 0.985 231 E CA 1.788 58.245 56.400 0.095 0.000 0.801 231 E CB -0.042 29.751 29.700 0.154 0.000 0.750 231 E HN 0.740 nan 8.360 nan 0.000 0.452 232 T N -4.220 110.368 114.554 0.056 0.000 3.040 232 T HA 0.261 4.612 4.350 0.002 0.000 0.252 232 T C 1.542 176.258 174.700 0.027 0.000 1.064 232 T CA 0.603 62.721 62.100 0.032 0.000 1.110 232 T CB 0.598 69.476 68.868 0.016 0.000 0.921 232 T HN 0.314 nan 8.240 nan 0.000 0.480 233 G N 1.197 110.018 108.800 0.035 0.000 2.159 233 G HA2 -0.213 3.748 3.960 0.002 0.000 0.256 233 G HA3 -0.213 3.748 3.960 0.002 0.000 0.256 233 G C -0.248 174.665 174.900 0.021 0.000 0.977 233 G CA 0.210 45.328 45.100 0.030 0.000 0.652 233 G HN 0.669 nan 8.290 nan 0.000 0.531 234 E N -0.417 119.790 120.200 0.013 0.000 2.202 234 E HA 0.522 4.873 4.350 0.002 0.000 0.272 234 E C 0.268 176.862 176.600 -0.010 0.000 0.951 234 E CA -1.018 55.376 56.400 -0.009 0.000 0.813 234 E CB 2.436 32.117 29.700 -0.032 0.000 1.151 234 E HN 0.059 nan 8.360 nan 0.000 0.398 235 V N 3.988 123.888 119.914 -0.024 0.000 2.599 235 V HA -0.013 4.108 4.120 0.002 0.000 0.300 235 V C 0.235 176.288 176.094 -0.068 0.000 1.034 235 V CA 0.511 62.800 62.300 -0.018 0.000 1.115 235 V CB 0.029 31.842 31.823 -0.017 0.000 0.934 235 V HN 0.505 nan 8.190 nan 0.000 0.485 236 K N 3.275 123.660 120.400 -0.024 0.000 2.340 236 K HA 0.828 5.149 4.320 0.002 0.000 0.244 236 K C 0.021 176.642 176.600 0.035 0.000 0.973 236 K CA -0.433 55.824 56.287 -0.049 0.000 0.828 236 K CB 2.434 34.928 32.500 -0.011 0.000 1.226 236 K HN 0.819 nan 8.250 nan 0.000 0.437 237 G N 0.126 108.998 108.800 0.121 0.000 2.695 237 G HA2 0.412 4.373 3.960 0.002 0.000 0.290 237 G HA3 0.412 4.373 3.960 0.002 0.000 0.290 237 G C -1.878 173.214 174.900 0.321 0.000 1.410 237 G CA -0.264 45.018 45.100 0.303 0.000 0.844 237 G HN 0.554 nan 8.290 nan 0.000 0.478 238 H N 0.228 119.367 119.070 0.115 0.000 2.934 238 H HA 0.315 4.874 4.556 0.005 0.000 0.340 238 H C -1.194 174.148 175.328 0.023 0.000 1.008 238 H CA -0.600 55.444 56.048 -0.007 0.000 1.317 238 H CB 1.342 31.093 29.762 -0.018 0.000 1.670 238 H HN 0.371 nan 8.280 nan 0.000 0.516 239 Y N 5.592 125.673 120.300 -0.365 0.000 2.680 239 Y HA 0.121 4.672 4.550 0.001 0.000 0.356 239 Y C 0.685 176.501 175.900 -0.139 0.000 1.122 239 Y CA -0.594 57.350 58.100 -0.260 0.000 1.509 239 Y CB -0.655 37.599 38.460 -0.343 0.000 1.245 239 Y HN 0.324 nan 8.280 nan 0.000 0.513 240 L N 3.645 124.913 121.223 0.074 0.000 2.360 240 L HA 0.158 4.499 4.340 0.002 0.000 0.276 240 L C 0.686 177.562 176.870 0.011 0.000 1.121 240 L CA 0.022 54.802 54.840 -0.101 0.000 0.845 240 L CB 0.381 41.983 42.059 -0.762 0.000 1.143 240 L HN 0.609 nan 8.230 nan 0.000 0.452 241 N N 1.848 120.633 118.700 0.142 0.000 2.420 241 N HA 0.178 4.919 4.740 0.002 0.000 0.262 241 N C 0.582 176.225 175.510 0.222 0.000 1.144 241 N CA -0.092 53.064 53.050 0.176 0.000 0.952 241 N CB 1.029 39.606 38.487 0.149 0.000 1.081 241 N HN 0.778 nan 8.380 nan 0.000 0.480 242 A N 2.687 125.598 122.820 0.152 0.000 2.238 242 A HA 0.067 4.388 4.320 0.002 0.000 0.210 242 A C 0.713 178.314 177.584 0.028 0.000 1.179 242 A CA 0.022 52.094 52.037 0.058 0.000 0.827 242 A CB 0.058 19.061 19.000 0.006 0.000 0.856 242 A HN 0.583 nan 8.150 nan 0.000 0.488 243 T N 1.819 116.449 114.554 0.128 0.000 2.905 243 T HA 0.430 4.781 4.350 0.002 0.000 0.299 243 T C 0.204 174.900 174.700 -0.006 0.000 1.024 243 T CA 0.958 63.133 62.100 0.126 0.000 1.151 243 T CB 0.563 69.445 68.868 0.023 0.000 0.987 243 T HN 0.728 nan 8.240 nan 0.000 0.535 244 A N 2.434 125.244 122.820 -0.018 0.000 2.588 244 A HA 0.797 5.118 4.320 0.002 0.000 0.290 244 A C 1.296 178.849 177.584 -0.052 0.000 1.136 244 A CA -0.304 51.685 52.037 -0.080 0.000 0.681 244 A CB 0.668 19.569 19.000 -0.165 0.000 1.282 244 A HN 0.758 nan 8.150 nan 0.000 0.421 245 G N -0.671 108.093 108.800 -0.060 0.000 2.448 245 G HA2 0.331 4.292 3.960 0.002 0.000 0.218 245 G HA3 0.331 4.292 3.960 0.002 0.000 0.218 245 G C 0.674 175.550 174.900 -0.040 0.000 1.135 245 G CA 1.814 46.888 45.100 -0.043 0.000 0.784 245 G HN 1.659 nan 8.290 nan 0.000 0.543 246 T N -4.266 110.256 114.554 -0.054 0.000 2.896 246 T HA 0.295 4.646 4.350 0.002 0.000 0.297 246 T C 0.912 175.571 174.700 -0.069 0.000 1.108 246 T CA -0.218 61.852 62.100 -0.050 0.000 1.004 246 T CB 1.362 70.202 68.868 -0.047 0.000 1.159 246 T HN -0.056 nan 8.240 nan 0.000 0.499 247 C N 0.768 120.031 119.300 -0.062 0.000 2.413 247 C HA -0.021 4.440 4.460 0.002 0.000 0.277 247 C C 2.574 177.499 174.990 -0.108 0.000 1.265 247 C CA 0.831 59.800 59.018 -0.083 0.000 1.752 247 C CB -1.376 26.327 27.740 -0.062 0.000 1.998 247 C HN 1.005 nan 8.230 nan 0.000 0.489 248 E N 0.969 121.116 120.200 -0.089 0.000 2.072 248 E HA -0.136 4.215 4.350 0.002 0.000 0.191 248 E C 2.249 178.773 176.600 -0.127 0.000 0.985 248 E CA 0.930 57.275 56.400 -0.092 0.000 0.801 248 E CB -0.291 29.373 29.700 -0.060 0.000 0.750 248 E HN 0.526 nan 8.360 nan 0.000 0.452 249 E N 0.194 120.312 120.200 -0.136 0.000 2.047 249 E HA -0.170 4.181 4.350 0.002 0.000 0.191 249 E C 2.033 178.449 176.600 -0.307 0.000 0.987 249 E CA 0.804 57.082 56.400 -0.204 0.000 0.799 249 E CB -0.292 29.301 29.700 -0.178 0.000 0.752 249 E HN 0.315 nan 8.360 nan 0.000 0.449 250 M N -0.186 119.268 119.600 -0.244 0.000 2.082 250 M HA -0.208 4.273 4.480 0.002 0.000 0.258 250 M C 1.962 178.077 176.300 -0.309 0.000 1.069 250 M CA 1.444 56.588 55.300 -0.260 0.000 1.102 250 M CB -0.005 32.476 32.600 -0.199 0.000 1.336 250 M HN 0.039 nan 8.290 nan 0.000 0.404 251 M N -0.075 119.352 119.600 -0.289 0.000 2.175 251 M HA -0.165 4.316 4.480 0.002 0.000 0.264 251 M C 1.941 178.044 176.300 -0.329 0.000 1.063 251 M CA 1.626 56.714 55.300 -0.353 0.000 1.119 251 M CB -1.150 31.281 32.600 -0.282 0.000 1.377 251 M HN 0.265 nan 8.290 nan 0.000 0.415 252 K N -0.026 120.213 120.400 -0.268 0.000 2.063 252 K HA -0.149 4.172 4.320 0.002 0.000 0.208 252 K C 2.132 178.543 176.600 -0.315 0.000 1.048 252 K CA 1.425 57.585 56.287 -0.211 0.000 0.928 252 K CB -0.025 32.385 32.500 -0.150 0.000 0.713 252 K HN 0.291 nan 8.250 nan 0.000 0.442 253 R N -0.135 119.988 120.500 -0.627 0.000 2.075 253 R HA -0.079 4.262 4.340 0.002 0.000 0.232 253 R C 2.354 178.624 176.300 -0.049 0.000 1.126 253 R CA 1.234 56.917 56.100 -0.695 0.000 0.963 253 R CB -0.320 29.471 30.300 -0.848 0.000 0.858 253 R HN 0.177 nan 8.270 nan 0.000 0.435 254 A N 1.193 123.927 122.820 -0.142 0.000 1.902 254 A HA -0.033 4.288 4.320 0.002 0.000 0.217 254 A C 1.418 179.011 177.584 0.015 0.000 1.181 254 A CA 0.789 52.779 52.037 -0.079 0.000 0.623 254 A CB -0.417 18.375 19.000 -0.346 0.000 0.818 254 A HN 0.050 nan 8.150 nan 0.000 0.443 258 K N 0.835 121.369 120.400 0.223 0.000 2.044 258 K HA -0.192 4.129 4.320 0.002 0.000 0.210 258 K C 1.435 178.132 176.600 0.163 0.000 1.049 258 K CA 2.062 58.466 56.287 0.196 0.000 0.927 258 K CB -0.195 32.453 32.500 0.245 0.000 0.713 258 K HN 0.625 nan 8.250 nan 0.000 0.443 259 E N 0.363 120.663 120.200 0.168 0.000 2.268 259 E HA -0.104 4.247 4.350 0.002 0.000 0.195 259 E C 1.881 178.565 176.600 0.139 0.000 0.995 259 E CA 0.607 57.089 56.400 0.136 0.000 0.836 259 E CB 0.057 29.832 29.700 0.125 0.000 0.763 259 E HN 0.345 nan 8.360 nan 0.000 0.491 260 L N -0.604 120.722 121.223 0.171 0.000 2.492 260 L HA 0.107 4.448 4.340 0.002 0.000 0.223 260 L C 1.444 178.455 176.870 0.234 0.000 1.132 260 L CA 0.415 55.371 54.840 0.193 0.000 0.850 260 L CB 0.025 42.203 42.059 0.199 0.000 0.966 260 L HN 0.278 nan 8.230 nan 0.000 0.454 261 G N 0.741 109.656 108.800 0.191 0.000 2.143 261 G HA2 -0.256 3.705 3.960 0.002 0.000 0.248 261 G HA3 -0.256 3.705 3.960 0.002 0.000 0.248 261 G C 0.348 175.382 174.900 0.223 0.000 0.991 261 G CA 0.278 45.495 45.100 0.195 0.000 0.689 261 G HN 0.254 nan 8.290 nan 0.000 0.522 262 V N -2.321 117.692 119.914 0.165 0.000 2.953 262 V HA 0.747 4.868 4.120 0.002 0.000 0.304 262 V C -0.021 176.126 176.094 0.087 0.000 1.073 262 V CA -0.940 61.413 62.300 0.088 0.000 1.064 262 V CB 1.289 33.110 31.823 -0.003 0.000 1.047 262 V HN 0.043 nan 8.190 nan 0.000 0.478 263 P HA 0.239 nan 4.420 nan 0.000 0.224 263 P C 0.148 177.478 177.300 0.050 0.000 1.157 263 P CA 0.828 63.975 63.100 0.079 0.000 0.799 263 P CB 0.586 32.360 31.700 0.124 0.000 0.809 264 I N -0.187 120.418 120.570 0.057 0.000 2.692 264 I HA 0.362 4.533 4.170 0.002 0.000 0.293 264 I C -1.128 174.999 176.117 0.018 0.000 1.200 264 I CA -1.595 59.710 61.300 0.009 0.000 1.036 264 I CB 2.255 40.241 38.000 -0.023 0.000 1.258 264 I HN -0.248 nan 8.210 nan 0.000 0.421 265 I N 4.666 125.230 120.570 -0.010 0.000 3.067 265 I HA 0.682 4.853 4.170 0.002 0.000 0.312 265 I C -0.783 175.338 176.117 0.007 0.000 1.073 265 I CA -0.941 60.364 61.300 0.009 0.000 1.016 265 I CB 2.122 40.141 38.000 0.032 0.000 1.227 265 I HN 0.689 nan 8.210 nan 0.000 0.456 266 M N 1.765 121.411 119.600 0.077 0.000 2.644 266 M HA 0.635 5.116 4.480 0.002 0.000 0.304 266 M C -1.528 174.881 176.300 0.181 0.000 1.215 266 M CA -0.501 54.880 55.300 0.134 0.000 0.871 266 M CB 2.163 34.913 32.600 0.250 0.000 1.740 266 M HN 0.789 nan 8.290 nan 0.000 0.464 267 H N -0.078 119.016 119.070 0.040 0.000 2.865 267 H HA 0.450 5.007 4.556 0.001 0.000 0.362 267 H C -1.899 173.465 175.328 0.060 0.000 1.114 267 H CA -0.532 55.531 56.048 0.025 0.000 1.208 267 H CB 1.743 31.503 29.762 -0.003 0.000 1.727 267 H HN 0.759 nan 8.280 nan 0.000 0.534 268 D N 4.968 125.116 120.400 -0.420 0.000 2.453 268 D HA -0.006 4.635 4.640 0.002 0.000 0.223 268 D C 0.742 176.714 176.300 -0.546 0.000 1.183 268 D CA -0.175 53.636 54.000 -0.316 0.000 0.933 268 D CB -0.161 40.495 40.800 -0.240 0.000 1.038 268 D HN 0.629 nan 8.370 nan 0.000 0.513 269 Y N 0.954 120.968 120.300 -0.476 0.000 2.421 269 Y HA -0.012 4.538 4.550 0.001 0.000 0.292 269 Y C 1.196 176.794 175.900 -0.503 0.000 1.136 269 Y CA 0.780 58.622 58.100 -0.430 0.000 1.255 269 Y CB -0.371 37.933 38.460 -0.259 0.000 0.991 269 Y HN 0.232 nan 8.280 nan 0.000 0.552 270 L N 0.256 120.945 121.223 -0.890 0.000 2.253 270 L HA -0.014 4.327 4.340 0.002 0.000 0.205 270 L C 2.584 179.184 176.870 -0.450 0.000 1.078 270 L CA 1.293 55.641 54.840 -0.821 0.000 0.805 270 L CB -0.658 40.956 42.059 -0.741 0.000 0.963 270 L HN 0.385 nan 8.230 nan 0.000 0.459 271 T N -3.438 110.914 114.554 -0.336 0.000 2.978 271 T HA 0.004 4.355 4.350 0.002 0.000 0.262 271 T C 1.888 176.471 174.700 -0.194 0.000 1.063 271 T CA 0.825 62.793 62.100 -0.221 0.000 1.140 271 T CB -0.446 68.321 68.868 -0.168 0.000 0.886 271 T HN 0.295 nan 8.240 nan 0.000 0.470 272 G N 1.354 110.007 108.800 -0.246 0.000 2.394 272 G HA2 0.434 4.395 3.960 0.002 0.000 0.215 272 G HA3 0.434 4.395 3.960 0.002 0.000 0.215 272 G C 0.874 175.734 174.900 -0.066 0.000 1.165 272 G CA 0.239 45.268 45.100 -0.118 0.000 0.784 272 G HN 1.245 nan 8.290 nan 0.000 0.535 273 G N -1.951 106.744 108.800 -0.175 0.000 2.587 273 G HA2 -0.007 3.954 3.960 0.002 0.000 0.686 273 G HA3 -0.007 3.954 3.960 0.002 0.000 0.686 273 G C 0.128 174.947 174.900 -0.135 0.000 1.236 273 G CA -0.175 44.800 45.100 -0.207 0.000 0.820 273 G HN 0.088 nan 8.290 nan 0.000 0.645 274 F N 0.560 120.501 119.950 -0.015 0.000 2.186 274 F HA 0.003 4.532 4.527 0.003 0.000 0.299 274 F C 3.110 178.931 175.800 0.035 0.000 1.090 274 F CA 2.253 60.261 58.000 0.013 0.000 1.307 274 F CB -0.625 38.332 39.000 -0.072 0.000 1.019 274 F HN 0.553 nan 8.300 nan 0.000 0.489 275 T N -0.050 114.619 114.554 0.192 0.000 2.674 275 T HA -0.212 4.138 4.350 0.002 0.000 0.265 275 T C 2.337 177.081 174.700 0.074 0.000 1.039 275 T CA 1.499 63.669 62.100 0.116 0.000 1.150 275 T CB -0.746 68.170 68.868 0.080 0.000 0.864 275 T HN 0.284 nan 8.240 nan 0.000 0.427 276 A N 2.117 124.972 122.820 0.058 0.000 1.877 276 A HA -0.174 4.147 4.320 0.002 0.000 0.216 276 A C 2.279 179.833 177.584 -0.049 0.000 1.186 276 A CA 1.770 53.807 52.037 0.001 0.000 0.620 276 A CB -0.879 18.140 19.000 0.032 0.000 0.822 276 A HN 0.550 nan 8.150 nan 0.000 0.443 277 N N -0.546 118.197 118.700 0.073 0.000 2.120 277 N HA -0.151 4.590 4.740 0.002 0.000 0.188 277 N C 1.668 177.202 175.510 0.041 0.000 1.024 277 N CA 2.117 55.210 53.050 0.072 0.000 0.852 277 N CB -0.225 38.427 38.487 0.275 0.000 1.003 277 N HN 0.451 nan 8.380 nan 0.000 0.424 278 T N 0.228 114.839 114.554 0.095 0.000 2.708 278 T HA -0.074 4.277 4.350 0.002 0.000 0.266 278 T C 2.140 176.858 174.700 0.031 0.000 1.037 278 T CA 1.444 63.591 62.100 0.079 0.000 1.146 278 T CB -0.397 68.536 68.868 0.109 0.000 0.865 278 T HN 0.221 nan 8.240 nan 0.000 0.435 279 S N 1.345 117.052 115.700 0.012 0.000 2.365 279 S HA -0.094 4.377 4.470 0.002 0.000 0.225 279 S C 1.947 176.544 174.600 -0.004 0.000 1.039 279 S CA 0.963 59.162 58.200 -0.001 0.000 1.033 279 S CB -0.569 62.617 63.200 -0.023 0.000 0.887 279 S HN 0.246 nan 8.310 nan 0.000 0.447 280 L N 1.764 122.946 121.223 -0.069 0.000 2.046 280 L HA 0.007 4.348 4.340 0.002 0.000 0.208 280 L C 2.403 179.279 176.870 0.009 0.000 1.077 280 L CA 1.874 56.667 54.840 -0.079 0.000 0.747 280 L CB -1.127 40.776 42.059 -0.260 0.000 0.896 280 L HN 0.255 nan 8.230 nan 0.000 0.432 281 A N -0.324 122.488 122.820 -0.013 0.000 1.908 281 A HA -0.225 4.096 4.320 0.002 0.000 0.218 281 A C 2.280 179.858 177.584 -0.010 0.000 1.181 281 A CA 2.246 54.276 52.037 -0.012 0.000 0.627 281 A CB -0.920 18.071 19.000 -0.015 0.000 0.818 281 A HN 0.517 nan 8.150 nan 0.000 0.445 282 I N -2.287 118.289 120.570 0.009 0.000 2.226 282 I HA -0.251 3.920 4.170 0.002 0.000 0.245 282 I C 2.441 178.564 176.117 0.010 0.000 1.100 282 I CA 1.658 62.957 61.300 -0.001 0.000 1.374 282 I CB -0.387 37.618 38.000 0.010 0.000 1.057 282 I HN 0.536 nan 8.210 nan 0.000 0.413 283 Y N 0.937 121.210 120.300 -0.046 0.000 2.181 283 Y HA -0.327 4.224 4.550 0.002 0.000 0.288 283 Y C 2.722 178.609 175.900 -0.022 0.000 1.146 283 Y CA 1.685 59.765 58.100 -0.033 0.000 1.164 283 Y CB -0.369 38.069 38.460 -0.038 0.000 0.982 283 Y HN 0.184 nan 8.280 nan 0.000 0.515 284 C N 0.074 119.427 119.300 0.089 0.000 2.425 284 C HA -0.126 4.335 4.460 0.002 0.000 0.277 284 C C 2.735 177.689 174.990 -0.059 0.000 1.280 284 C CA 1.326 60.374 59.018 0.050 0.000 1.744 284 C CB -1.195 26.595 27.740 0.082 0.000 1.989 284 C HN 0.565 nan 8.230 nan 0.000 0.491 285 R N 1.906 122.318 120.500 -0.147 0.000 2.083 285 R HA -0.106 4.235 4.340 0.002 0.000 0.237 285 R C 1.457 177.661 176.300 -0.160 0.000 1.137 285 R CA 2.034 57.998 56.100 -0.226 0.000 0.951 285 R CB -0.883 29.306 30.300 -0.185 0.000 0.851 285 R HN 0.422 nan 8.270 nan 0.000 0.434 286 D N -0.433 119.861 120.400 -0.176 0.000 2.347 286 D HA -0.016 4.625 4.640 0.002 0.000 0.215 286 D C 0.357 176.527 176.300 -0.217 0.000 0.976 286 D CA 0.687 54.579 54.000 -0.180 0.000 0.884 286 D CB 0.074 40.761 40.800 -0.189 0.000 0.915 286 D HN 0.353 nan 8.370 nan 0.000 0.526 287 N N -0.767 117.777 118.700 -0.260 0.000 2.143 287 N HA 0.100 4.841 4.740 0.002 0.000 0.222 287 N C 0.864 176.347 175.510 -0.046 0.000 1.264 287 N CA 0.358 53.275 53.050 -0.222 0.000 0.897 287 N CB 1.966 40.165 38.487 -0.480 0.000 1.092 287 N HN 0.058 nan 8.380 nan 0.000 0.516 288 G N 1.753 110.579 108.800 0.043 0.000 2.198 288 G HA2 -0.260 3.701 3.960 0.002 0.000 0.257 288 G HA3 -0.260 3.701 3.960 0.002 0.000 0.257 288 G C -0.227 174.745 174.900 0.120 0.000 1.042 288 G CA 0.062 45.257 45.100 0.157 0.000 0.791 288 G HN 0.222 nan 8.290 nan 0.000 0.502 289 L N 0.038 121.367 121.223 0.176 0.000 2.307 289 L HA 0.557 4.898 4.340 0.002 0.000 0.282 289 L C 1.147 178.094 176.870 0.128 0.000 1.051 289 L CA -1.080 53.828 54.840 0.113 0.000 0.804 289 L CB 1.271 43.408 42.059 0.130 0.000 1.197 289 L HN 0.077 nan 8.230 nan 0.000 0.431 290 L N 3.883 125.077 121.223 -0.048 0.000 2.426 290 L HA 0.161 4.502 4.340 0.002 0.000 0.271 290 L C -0.358 176.443 176.870 -0.114 0.000 1.169 290 L CA -0.192 54.589 54.840 -0.099 0.000 0.836 290 L CB 0.682 42.607 42.059 -0.223 0.000 1.112 290 L HN 0.379 nan 8.230 nan 0.000 0.465 291 L N 3.422 124.554 121.223 -0.152 0.000 2.318 291 L HA 0.326 4.667 4.340 0.002 0.000 0.277 291 L C -0.467 176.218 176.870 -0.309 0.000 1.008 291 L CA -0.270 54.472 54.840 -0.164 0.000 0.846 291 L CB 0.848 42.862 42.059 -0.074 0.000 1.220 291 L HN 0.455 nan 8.230 nan 0.000 0.423 292 H N 5.374 124.161 119.070 -0.472 0.000 2.620 292 H HA 0.507 5.064 4.556 0.002 0.000 0.313 292 H C -0.755 174.460 175.328 -0.189 0.000 1.075 292 H CA -0.416 55.322 56.048 -0.516 0.000 1.397 292 H CB 0.645 29.843 29.762 -0.940 0.000 1.446 292 H HN 0.495 nan 8.280 nan 0.000 0.493 293 I N 5.932 126.148 120.570 -0.590 0.000 2.336 293 I HA 0.111 4.282 4.170 0.002 0.000 0.292 293 I C 0.182 176.116 176.117 -0.306 0.000 0.991 293 I CA -0.383 60.719 61.300 -0.331 0.000 1.227 293 I CB 0.829 38.623 38.000 -0.344 0.000 1.366 293 I HN 0.729 nan 8.210 nan 0.000 0.466 294 H N 7.495 126.461 119.070 -0.174 0.000 2.458 294 H HA 0.312 4.869 4.556 0.003 0.000 0.330 294 H C 0.365 175.647 175.328 -0.077 0.000 1.111 294 H CA -0.468 55.438 56.048 -0.236 0.000 1.245 294 H CB 1.408 31.063 29.762 -0.178 0.000 1.456 294 H HN 0.578 nan 8.280 nan 0.000 0.488 295 R N 3.149 123.464 120.500 -0.307 0.000 2.568 295 R HA 0.399 4.739 4.340 0.002 0.000 0.288 295 R C 0.188 176.502 176.300 0.024 0.000 1.077 295 R CA -0.420 55.685 56.100 0.009 0.000 1.102 295 R CB -0.055 30.207 30.300 -0.064 0.000 1.278 295 R HN 0.358 nan 8.270 nan 0.000 0.560 296 A N 1.483 124.419 122.820 0.193 0.000 2.587 296 A HA 0.044 4.365 4.320 0.002 0.000 0.235 296 A C 0.973 178.559 177.584 0.003 0.000 1.044 296 A CA 0.880 53.015 52.037 0.163 0.000 0.754 296 A CB -0.139 18.925 19.000 0.107 0.000 0.968 296 A HN 0.848 nan 8.150 nan 0.000 0.509 297 M N 0.170 119.764 119.600 -0.010 0.000 2.995 297 M HA -0.305 4.176 4.480 0.002 0.000 0.207 297 M C 1.092 177.337 176.300 -0.093 0.000 0.593 297 M CA 1.882 57.136 55.300 -0.078 0.000 0.791 297 M CB -2.000 30.533 32.600 -0.113 0.000 2.827 297 M HN 1.274 nan 8.290 nan 0.000 0.293 298 H N -0.775 118.230 119.070 -0.108 0.000 2.352 298 H HA 0.161 4.718 4.556 0.001 0.000 0.299 298 H C 1.726 177.018 175.328 -0.060 0.000 1.097 298 H CA 2.086 58.095 56.048 -0.065 0.000 1.311 298 H CB -0.544 29.206 29.762 -0.021 0.000 1.377 298 H HN 0.499 nan 8.280 nan 0.000 0.504 299 A N 1.155 123.422 122.820 -0.923 0.000 2.121 299 A HA -0.015 4.306 4.320 0.002 0.000 0.218 299 A C 2.526 179.950 177.584 -0.267 0.000 1.154 299 A CA 1.058 52.715 52.037 -0.635 0.000 0.679 299 A CB -0.738 17.885 19.000 -0.627 0.000 0.795 299 A HN 0.362 nan 8.150 nan 0.000 0.458 300 V N -0.147 119.648 119.914 -0.199 0.000 2.392 300 V HA -0.279 3.842 4.120 0.002 0.000 0.249 300 V C 2.258 178.315 176.094 -0.062 0.000 1.059 300 V CA 2.290 64.527 62.300 -0.105 0.000 1.051 300 V CB -0.546 31.226 31.823 -0.086 0.000 0.658 300 V HN 0.621 nan 8.190 nan 0.000 0.455 301 I N 0.508 121.040 120.570 -0.063 0.000 2.731 301 I HA -0.027 4.144 4.170 0.002 0.000 0.260 301 I C 1.719 177.837 176.117 0.001 0.000 1.138 301 I CA 1.184 62.473 61.300 -0.018 0.000 1.461 301 I CB -0.113 37.888 38.000 0.002 0.000 1.128 301 I HN 0.469 nan 8.210 nan 0.000 0.438 302 D N -0.520 119.867 120.400 -0.023 0.000 2.433 302 D HA -0.025 4.616 4.640 0.002 0.000 0.211 302 D C 1.833 178.114 176.300 -0.032 0.000 1.114 302 D CA -0.060 53.936 54.000 -0.007 0.000 0.837 302 D CB 0.031 40.855 40.800 0.040 0.000 0.984 302 D HN -0.077 nan 8.370 nan 0.000 0.505 303 R N 0.251 120.723 120.500 -0.047 0.000 2.062 303 R HA 0.043 4.384 4.340 0.002 0.000 0.229 303 R C 0.468 176.785 176.300 0.028 0.000 1.128 303 R CA 1.173 57.253 56.100 -0.033 0.000 0.960 303 R CB -0.156 30.105 30.300 -0.065 0.000 0.855 303 R HN 0.062 nan 8.270 nan 0.000 0.432 304 Q N 0.413 120.244 119.800 0.052 0.000 2.259 304 Q HA 0.080 4.421 4.340 0.002 0.000 0.249 304 Q C 0.346 176.416 176.000 0.116 0.000 0.914 304 Q CA 0.066 55.918 55.803 0.082 0.000 0.904 304 Q CB 1.376 30.168 28.738 0.089 0.000 1.213 304 Q HN 0.244 nan 8.270 nan 0.000 0.428 305 R N 2.172 122.741 120.500 0.114 0.000 2.148 305 R HA -0.116 4.225 4.340 0.002 0.000 0.223 305 R C 1.271 177.647 176.300 0.126 0.000 1.088 305 R CA 1.447 57.623 56.100 0.127 0.000 0.985 305 R CB 0.307 30.671 30.300 0.105 0.000 0.880 305 R HN 0.640 nan 8.270 nan 0.000 0.451 306 N N -1.077 117.702 118.700 0.131 0.000 2.415 306 N HA -0.106 4.635 4.740 0.002 0.000 0.176 306 N C -0.357 175.284 175.510 0.218 0.000 1.042 306 N CA 0.709 53.845 53.050 0.143 0.000 0.902 306 N CB 0.095 38.654 38.487 0.120 0.000 0.986 306 N HN 0.254 nan 8.380 nan 0.000 0.447 307 H N -1.466 117.678 119.070 0.124 0.000 3.026 307 H HA 0.571 5.128 4.556 0.001 0.000 0.352 307 H C 0.036 175.471 175.328 0.179 0.000 1.090 307 H CA 0.346 56.501 56.048 0.178 0.000 1.268 307 H CB 1.421 31.272 29.762 0.149 0.000 1.816 307 H HN 0.335 nan 8.280 nan 0.000 0.518 308 G N 2.581 111.360 108.800 -0.034 0.000 2.225 308 G HA2 0.012 3.973 3.960 0.002 0.000 0.203 308 G HA3 0.012 3.973 3.960 0.002 0.000 0.203 308 G C -1.579 173.328 174.900 0.012 0.000 1.335 308 G CA -0.304 44.781 45.100 -0.025 0.000 1.183 308 G HN 0.634 nan 8.290 nan 0.000 0.488 309 I N 0.966 121.542 120.570 0.009 0.000 2.533 309 I HA 0.343 4.514 4.170 0.002 0.000 0.290 309 I C 0.138 176.313 176.117 0.097 0.000 1.056 309 I CA -0.879 60.445 61.300 0.040 0.000 1.057 309 I CB 2.054 40.052 38.000 -0.004 0.000 1.240 309 I HN 0.666 nan 8.210 nan 0.000 0.423 310 H N 4.657 123.755 119.070 0.047 0.000 2.790 310 H HA 0.017 4.574 4.556 0.002 0.000 0.358 310 H C 0.412 175.812 175.328 0.121 0.000 1.103 310 H CA 0.573 56.682 56.048 0.101 0.000 1.426 310 H CB 1.121 30.935 29.762 0.086 0.000 1.424 310 H HN 0.652 nan 8.280 nan 0.000 0.599 311 F N 4.911 124.617 119.950 -0.406 0.000 2.202 311 F HA -0.208 4.320 4.527 0.001 0.000 0.301 311 F C 2.611 178.333 175.800 -0.130 0.000 1.082 311 F CA 1.695 59.538 58.000 -0.263 0.000 1.313 311 F CB -0.120 38.586 39.000 -0.490 0.000 1.024 311 F HN 0.673 nan 8.300 nan 0.000 0.495 312 R N -0.338 120.215 120.500 0.088 0.000 2.127 312 R HA -0.119 4.222 4.340 0.002 0.000 0.238 312 R C 1.714 177.990 176.300 -0.041 0.000 1.134 312 R CA 1.920 58.047 56.100 0.046 0.000 0.975 312 R CB -1.363 29.156 30.300 0.366 0.000 0.865 312 R HN 0.306 nan 8.270 nan 0.000 0.447 313 V N 1.726 121.647 119.914 0.012 0.000 2.407 313 V HA -0.120 4.001 4.120 0.002 0.000 0.245 313 V C 2.428 178.566 176.094 0.074 0.000 1.041 313 V CA 1.299 63.618 62.300 0.032 0.000 1.040 313 V CB -0.359 31.471 31.823 0.011 0.000 0.671 313 V HN 0.257 nan 8.190 nan 0.000 0.455 314 L N 0.313 121.547 121.223 0.018 0.000 2.131 314 L HA -0.116 4.225 4.340 0.002 0.000 0.210 314 L C 2.663 179.464 176.870 -0.114 0.000 1.092 314 L CA 1.394 56.301 54.840 0.112 0.000 0.759 314 L CB -0.756 41.381 42.059 0.131 0.000 0.903 314 L HN 0.363 nan 8.230 nan 0.000 0.435 315 A N 0.080 122.547 122.820 -0.589 0.000 1.897 315 A HA -0.153 4.168 4.320 0.002 0.000 0.215 315 A C 2.354 179.818 177.584 -0.200 0.000 1.181 315 A CA 1.213 52.912 52.037 -0.563 0.000 0.620 315 A CB -0.215 18.303 19.000 -0.803 0.000 0.821 315 A HN 0.258 nan 8.150 nan 0.000 0.443 316 K N -0.189 120.187 120.400 -0.041 0.000 2.057 316 K HA -0.064 4.257 4.320 0.002 0.000 0.207 316 K C 2.330 178.985 176.600 0.090 0.000 1.049 316 K CA 1.071 57.456 56.287 0.163 0.000 0.931 316 K CB -0.323 32.313 32.500 0.227 0.000 0.714 316 K HN 0.427 nan 8.250 nan 0.000 0.440 317 A N 1.950 124.814 122.820 0.073 0.000 1.883 317 A HA -0.183 4.138 4.320 0.002 0.000 0.217 317 A C 2.059 179.645 177.584 0.003 0.000 1.186 317 A CA 1.204 53.244 52.037 0.006 0.000 0.624 317 A CB -0.670 18.353 19.000 0.038 0.000 0.822 317 A HN 0.261 nan 8.150 nan 0.000 0.444 318 L N -0.379 120.866 121.223 0.036 0.000 2.083 318 L HA -0.147 4.194 4.340 0.002 0.000 0.209 318 L C 2.495 179.244 176.870 -0.201 0.000 1.083 318 L CA 2.368 57.111 54.840 -0.162 0.000 0.752 318 L CB -0.833 40.876 42.059 -0.584 0.000 0.899 318 L HN 0.555 nan 8.230 nan 0.000 0.433 319 R N -0.616 119.747 120.500 -0.230 0.000 2.096 319 R HA -0.176 4.165 4.340 0.002 0.000 0.235 319 R C 2.287 178.436 176.300 -0.251 0.000 1.127 319 R CA 1.653 57.564 56.100 -0.316 0.000 0.968 319 R CB -0.080 29.874 30.300 -0.577 0.000 0.861 319 R HN 0.367 nan 8.270 nan 0.000 0.440 320 M N -0.993 118.473 119.600 -0.224 0.000 2.156 320 M HA -0.084 4.397 4.480 0.002 0.000 0.264 320 M C 2.451 178.669 176.300 -0.137 0.000 1.067 320 M CA 1.481 56.565 55.300 -0.360 0.000 1.131 320 M CB -0.088 31.991 32.600 -0.867 0.000 1.368 320 M HN 0.098 nan 8.290 nan 0.000 0.416 321 S N -0.319 115.351 115.700 -0.050 0.000 2.368 321 S HA 0.128 4.599 4.470 0.002 0.000 0.224 321 S C 0.828 175.460 174.600 0.054 0.000 1.029 321 S CA 1.176 59.437 58.200 0.101 0.000 0.988 321 S CB -0.249 63.087 63.200 0.228 0.000 0.838 321 S HN 0.636 nan 8.310 nan 0.000 0.462 322 G N -1.485 107.296 108.800 -0.032 0.000 3.088 322 G HA2 0.426 4.387 3.960 0.002 0.000 0.620 322 G HA3 0.426 4.387 3.960 0.002 0.000 0.620 322 G C -0.348 174.486 174.900 -0.109 0.000 1.375 322 G CA -0.451 44.609 45.100 -0.065 0.000 1.016 322 G HN 1.002 nan 8.290 nan 0.000 0.590 323 G N 0.672 109.386 108.800 -0.143 0.000 2.633 323 G HA2 0.587 4.548 3.960 0.002 0.000 0.299 323 G HA3 0.587 4.548 3.960 0.002 0.000 0.299 323 G C -0.140 174.667 174.900 -0.154 0.000 1.501 323 G CA 0.233 45.232 45.100 -0.167 0.000 0.887 323 G HN 0.351 nan 8.290 nan 0.000 0.561 324 D N -0.204 120.099 120.400 -0.161 0.000 2.240 324 D HA 0.073 4.714 4.640 0.002 0.000 0.206 324 D C 0.416 176.705 176.300 -0.019 0.000 0.963 324 D CA 1.109 55.038 54.000 -0.119 0.000 0.863 324 D CB 0.310 41.014 40.800 -0.160 0.000 0.973 324 D HN 0.598 nan 8.370 nan 0.000 0.501 325 H N -0.774 118.165 119.070 -0.218 0.000 2.679 325 H HA 0.557 5.114 4.556 0.001 0.000 0.367 325 H C -1.068 174.055 175.328 -0.340 0.000 1.162 325 H CA -1.085 54.808 56.048 -0.259 0.000 1.181 325 H CB 2.630 32.225 29.762 -0.278 0.000 1.693 325 H HN -0.127 nan 8.280 nan 0.000 0.538 326 L N 1.879 123.026 121.223 -0.127 0.000 2.464 326 L HA 0.219 4.560 4.340 0.002 0.000 0.266 326 L C -0.809 176.029 176.870 -0.054 0.000 0.965 326 L CA -0.406 54.349 54.840 -0.141 0.000 0.833 326 L CB 1.520 43.501 42.059 -0.130 0.000 1.296 326 L HN 0.722 nan 8.230 nan 0.000 0.405 327 H N 2.656 121.595 119.070 -0.219 0.000 3.034 327 H HA 0.124 4.680 4.556 0.001 0.000 0.324 327 H C 0.376 175.614 175.328 -0.151 0.000 1.015 327 H CA 0.904 56.825 56.048 -0.213 0.000 1.429 327 H CB 0.959 30.516 29.762 -0.343 0.000 1.429 327 H HN 0.776 nan 8.280 nan 0.000 0.585 328 S N 1.936 117.626 115.700 -0.017 0.000 2.578 328 S HA 0.287 4.758 4.470 0.002 0.000 0.228 328 S C 0.996 175.708 174.600 0.186 0.000 1.022 328 S CA 0.118 58.447 58.200 0.216 0.000 0.967 328 S CB 1.069 64.483 63.200 0.356 0.000 0.914 328 S HN 1.078 nan 8.310 nan 0.000 0.515 329 G N 1.125 109.918 108.800 -0.012 0.000 2.707 329 G HA2 -0.094 3.867 3.960 0.002 0.000 0.686 329 G HA3 -0.094 3.867 3.960 0.002 0.000 0.686 329 G C 0.288 175.237 174.900 0.083 0.000 1.315 329 G CA 0.126 45.235 45.100 0.016 0.000 0.832 329 G HN 0.958 nan 8.290 nan 0.000 0.573 330 T N -2.995 111.583 114.554 0.040 0.000 2.990 330 T HA 0.430 4.781 4.350 0.002 0.000 0.250 330 T C 1.917 176.685 174.700 0.114 0.000 1.041 330 T CA 1.446 63.581 62.100 0.058 0.000 1.010 330 T CB 0.343 69.134 68.868 -0.128 0.000 1.003 330 T HN 2.300 nan 8.240 nan 0.000 0.499 331 V N 0.801 120.754 119.914 0.065 0.000 0.516 331 V HA -0.340 3.781 4.120 0.002 0.000 0.092 331 V C 2.114 178.216 176.094 0.014 0.000 2.243 331 V CA 1.975 64.294 62.300 0.032 0.000 3.573 331 V CB -2.030 29.793 31.823 0.000 0.000 0.862 331 V HN 0.696 nan 8.190 nan 0.000 0.902 332 V N -1.016 118.878 119.914 -0.032 0.000 3.608 332 V HA 0.659 4.780 4.120 0.002 0.000 0.269 332 V C 1.270 177.280 176.094 -0.140 0.000 1.245 332 V CA 1.423 63.689 62.300 -0.057 0.000 1.138 332 V CB -0.086 31.701 31.823 -0.060 0.000 0.841 332 V HN 0.957 nan 8.190 nan 0.000 0.451 333 G N 1.309 109.972 108.800 -0.228 0.000 2.574 333 G HA2 0.296 4.256 3.960 0.002 0.000 0.248 333 G HA3 0.296 4.256 3.960 0.002 0.000 0.248 333 G C 0.715 175.328 174.900 -0.479 0.000 1.422 333 G CA 0.014 44.898 45.100 -0.360 0.000 1.051 333 G HN 0.473 nan 8.290 nan 0.000 0.560 334 K N -1.174 118.729 120.400 -0.828 0.000 2.432 334 K HA 0.179 4.500 4.320 0.002 0.000 0.196 334 K C 0.182 176.579 176.600 -0.337 0.000 1.038 334 K CA 0.351 56.105 56.287 -0.889 0.000 0.986 334 K CB -0.204 31.759 32.500 -0.895 0.000 0.782 334 K HN 0.174 nan 8.250 nan 0.000 0.485 335 L N 1.590 122.673 121.223 -0.234 0.000 2.330 335 L HA 0.321 4.662 4.340 0.002 0.000 0.271 335 L C -0.154 176.679 176.870 -0.061 0.000 1.013 335 L CA -0.990 53.775 54.840 -0.126 0.000 0.816 335 L CB 1.849 43.849 42.059 -0.099 0.000 1.287 335 L HN 0.077 nan 8.230 nan 0.000 0.435 336 E N 0.636 120.817 120.200 -0.031 0.000 2.373 336 E HA 0.507 4.858 4.350 0.002 0.000 0.267 336 E C -0.405 176.222 176.600 0.046 0.000 1.032 336 E CA -0.135 56.275 56.400 0.017 0.000 0.889 336 E CB 0.874 30.583 29.700 0.014 0.000 0.984 336 E HN 0.740 nan 8.360 nan 0.000 0.425 337 G N 4.189 113.033 108.800 0.073 0.000 1.985 337 G HA2 -0.023 3.938 3.960 0.002 0.000 0.303 337 G HA3 -0.023 3.938 3.960 0.002 0.000 0.303 337 G C -1.071 173.883 174.900 0.089 0.000 1.730 337 G CA -0.724 44.443 45.100 0.112 0.000 1.057 337 G HN 0.465 nan 8.290 nan 0.000 0.515 338 E N 2.278 122.539 120.200 0.102 0.000 2.392 338 E HA 0.125 4.476 4.350 0.002 0.000 0.264 338 E C 1.472 178.080 176.600 0.014 0.000 1.024 338 E CA -0.531 55.909 56.400 0.067 0.000 0.903 338 E CB 1.013 30.765 29.700 0.087 0.000 0.963 338 E HN 0.584 nan 8.360 nan 0.000 0.432 339 R N 3.246 123.737 120.500 -0.015 0.000 2.115 339 R HA -0.202 4.139 4.340 0.002 0.000 0.239 339 R C 1.450 177.688 176.300 -0.105 0.000 1.133 339 R CA 1.904 57.961 56.100 -0.073 0.000 0.935 339 R CB 0.072 30.337 30.300 -0.058 0.000 0.853 339 R HN 0.517 nan 8.270 nan 0.000 0.433 340 E N -0.009 120.153 120.200 -0.063 0.000 2.072 340 E HA -0.110 4.241 4.350 0.002 0.000 0.190 340 E C 2.173 178.728 176.600 -0.075 0.000 0.982 340 E CA 0.936 57.295 56.400 -0.068 0.000 0.803 340 E CB -0.327 29.351 29.700 -0.037 0.000 0.755 340 E HN 0.208 nan 8.360 nan 0.000 0.453 341 V N 1.637 121.538 119.914 -0.022 0.000 2.282 341 V HA -0.283 3.838 4.120 0.002 0.000 0.249 341 V C 2.380 178.352 176.094 -0.203 0.000 1.057 341 V CA 2.332 64.657 62.300 0.042 0.000 1.032 341 V CB -0.909 31.049 31.823 0.226 0.000 0.645 341 V HN 0.301 nan 8.190 nan 0.000 0.447 342 T N 0.312 114.655 114.554 -0.352 0.000 2.708 342 T HA -0.131 4.220 4.350 0.002 0.000 0.266 342 T C 1.879 176.120 174.700 -0.764 0.000 1.037 342 T CA 1.599 63.194 62.100 -0.842 0.000 1.146 342 T CB -0.336 68.307 68.868 -0.376 0.000 0.865 342 T HN 0.309 nan 8.240 nan 0.000 0.435 343 L N 0.786 121.762 121.223 -0.412 0.000 2.079 343 L HA -0.049 4.292 4.340 0.002 0.000 0.210 343 L C 2.974 179.720 176.870 -0.207 0.000 1.081 343 L CA 1.305 55.972 54.840 -0.288 0.000 0.752 343 L CB -1.121 40.818 42.059 -0.200 0.000 0.896 343 L HN 0.361 nan 8.230 nan 0.000 0.433 344 G N 1.221 109.910 108.800 -0.185 0.000 2.480 344 G HA2 -0.335 3.626 3.960 0.002 0.000 0.216 344 G HA3 -0.335 3.626 3.960 0.002 0.000 0.216 344 G C 1.290 176.215 174.900 0.042 0.000 1.200 344 G CA 1.206 46.277 45.100 -0.049 0.000 0.782 344 G HN 0.495 nan 8.290 nan 0.000 0.554 345 F N 0.472 120.509 119.950 0.144 0.000 2.558 345 F HA 0.287 4.815 4.527 0.002 0.000 0.298 345 F C 2.189 178.073 175.800 0.141 0.000 1.119 345 F CA -0.036 58.062 58.000 0.163 0.000 1.451 345 F CB -0.847 38.289 39.000 0.226 0.000 1.091 345 F HN 0.001 nan 8.300 nan 0.000 0.563 346 V N 1.325 121.312 119.914 0.121 0.000 2.295 346 V HA -0.259 3.862 4.120 0.002 0.000 0.246 346 V C 2.166 178.333 176.094 0.122 0.000 1.049 346 V CA 2.349 64.748 62.300 0.166 0.000 1.024 346 V CB -0.684 31.179 31.823 0.066 0.000 0.648 346 V HN 0.221 nan 8.190 nan 0.000 0.447 347 D N 0.050 120.496 120.400 0.078 0.000 2.123 347 D HA -0.142 4.499 4.640 0.002 0.000 0.196 347 D C 2.083 178.467 176.300 0.141 0.000 0.992 347 D CA 1.233 55.287 54.000 0.090 0.000 0.833 347 D CB -0.275 40.567 40.800 0.070 0.000 0.954 347 D HN 0.336 nan 8.370 nan 0.000 0.455 348 L N -0.277 121.064 121.223 0.197 0.000 2.191 348 L HA -0.104 4.237 4.340 0.002 0.000 0.212 348 L C 2.438 179.393 176.870 0.142 0.000 1.103 348 L CA 0.663 55.681 54.840 0.295 0.000 0.769 348 L CB -0.210 42.049 42.059 0.334 0.000 0.908 348 L HN 0.058 nan 8.230 nan 0.000 0.438 349 M N -1.287 118.352 119.600 0.065 0.000 2.236 349 M HA -0.110 4.371 4.480 0.002 0.000 0.266 349 M C 2.244 178.443 176.300 -0.169 0.000 1.070 349 M CA 1.639 56.890 55.300 -0.082 0.000 1.137 349 M CB -0.048 32.577 32.600 0.041 0.000 1.378 349 M HN 0.112 nan 8.290 nan 0.000 0.426 350 R N -0.695 119.768 120.500 -0.061 0.000 2.195 350 R HA 0.109 4.450 4.340 0.002 0.000 0.197 350 R C -0.121 176.157 176.300 -0.037 0.000 0.990 350 R CA 0.233 56.306 56.100 -0.046 0.000 1.048 350 R CB 0.234 30.547 30.300 0.022 0.000 0.997 350 R HN 0.235 nan 8.270 nan 0.000 0.502 351 D N 0.322 120.732 120.400 0.016 0.000 2.312 351 D HA 0.011 4.652 4.640 0.002 0.000 0.248 351 D C 0.245 176.645 176.300 0.167 0.000 1.086 351 D CA -0.076 53.983 54.000 0.098 0.000 0.948 351 D CB 1.385 42.272 40.800 0.145 0.000 1.162 351 D HN -0.101 nan 8.370 nan 0.000 0.446 352 D N -0.687 119.842 120.400 0.215 0.000 2.249 352 D HA -0.085 4.556 4.640 0.002 0.000 0.205 352 D C -0.651 175.909 176.300 0.433 0.000 0.962 352 D CA 0.621 54.804 54.000 0.305 0.000 0.860 352 D CB 0.265 41.194 40.800 0.215 0.000 0.955 352 D HN 0.325 nan 8.370 nan 0.000 0.505 353 Y N -0.210 120.212 120.300 0.204 0.000 2.362 353 Y HA 0.434 4.985 4.550 0.002 0.000 0.326 353 Y C -1.707 174.270 175.900 0.128 0.000 1.083 353 Y CA -0.962 57.222 58.100 0.141 0.000 1.073 353 Y CB 1.579 40.090 38.460 0.085 0.000 1.211 353 Y HN -0.323 nan 8.280 nan 0.000 0.433 354 V N 5.902 125.742 119.914 -0.123 0.000 2.443 354 V HA 0.353 4.474 4.120 0.002 0.000 0.293 354 V C -0.523 175.467 176.094 -0.173 0.000 1.021 354 V CA -0.999 61.282 62.300 -0.033 0.000 0.848 354 V CB 1.549 33.411 31.823 0.065 0.000 0.998 354 V HN 0.714 nan 8.190 nan 0.000 0.424 355 E N 2.756 122.930 120.200 -0.043 0.000 2.343 355 E HA 0.220 4.571 4.350 0.002 0.000 0.269 355 E C -0.072 176.519 176.600 -0.014 0.000 1.047 355 E CA -0.713 55.670 56.400 -0.029 0.000 0.874 355 E CB 1.443 31.191 29.700 0.081 0.000 1.033 355 E HN 0.540 nan 8.360 nan 0.000 0.409 356 K N 2.083 122.476 120.400 -0.012 0.000 2.543 356 K HA -0.162 4.159 4.320 0.002 0.000 0.279 356 K C -0.725 175.855 176.600 -0.033 0.000 1.001 356 K CA 0.843 57.119 56.287 -0.017 0.000 1.088 356 K CB 0.237 32.730 32.500 -0.012 0.000 0.863 356 K HN 0.376 nan 8.250 nan 0.000 0.488 357 D N 4.078 124.443 120.400 -0.058 0.000 2.445 357 D HA 0.147 4.788 4.640 0.002 0.000 0.236 357 D C 0.308 176.540 176.300 -0.112 0.000 1.315 357 D CA -0.473 53.488 54.000 -0.065 0.000 0.924 357 D CB 0.556 41.336 40.800 -0.034 0.000 1.447 357 D HN 0.476 nan 8.370 nan 0.000 0.532 358 R N 0.662 121.063 120.500 -0.164 0.000 2.193 358 R HA -0.068 4.273 4.340 0.002 0.000 0.229 358 R C 1.792 177.992 176.300 -0.167 0.000 1.110 358 R CA 1.094 57.044 56.100 -0.250 0.000 0.988 358 R CB -0.518 29.607 30.300 -0.292 0.000 0.871 358 R HN 0.479 nan 8.270 nan 0.000 0.458 359 S N 0.116 115.753 115.700 -0.105 0.000 2.507 359 S HA -0.031 4.440 4.470 0.002 0.000 0.235 359 S C 1.477 176.043 174.600 -0.057 0.000 0.988 359 S CA 0.587 58.745 58.200 -0.071 0.000 0.944 359 S CB 0.036 63.205 63.200 -0.052 0.000 0.762 359 S HN 0.255 nan 8.310 nan 0.000 0.526 360 R N -0.124 120.339 120.500 -0.061 0.000 2.596 360 R HA 0.311 4.652 4.340 0.002 0.000 0.369 360 R C 1.121 177.408 176.300 -0.023 0.000 1.042 360 R CA 0.310 56.386 56.100 -0.040 0.000 1.120 360 R CB 0.502 30.780 30.300 -0.036 0.000 1.353 360 R HN 0.502 nan 8.270 nan 0.000 0.564 361 G N 1.688 110.456 108.800 -0.054 0.000 2.148 361 G HA2 -0.272 3.689 3.960 0.002 0.000 0.254 361 G HA3 -0.272 3.689 3.960 0.002 0.000 0.254 361 G C 0.135 175.068 174.900 0.054 0.000 0.981 361 G CA -0.095 44.993 45.100 -0.021 0.000 0.670 361 G HN 0.272 nan 8.290 nan 0.000 0.528 362 I N 0.895 121.456 120.570 -0.016 0.000 2.281 362 I HA 0.333 4.504 4.170 0.002 0.000 0.293 362 I C 1.273 177.362 176.117 -0.046 0.000 1.085 362 I CA -0.931 60.394 61.300 0.043 0.000 1.257 362 I CB 0.443 38.464 38.000 0.035 0.000 1.430 362 I HN 0.054 nan 8.210 nan 0.000 0.489 363 Y N 5.164 125.344 120.300 -0.199 0.000 2.475 363 Y HA 0.143 4.694 4.550 0.002 0.000 0.289 363 Y C 0.304 175.862 175.900 -0.570 0.000 1.121 363 Y CA 0.563 58.400 58.100 -0.438 0.000 1.257 363 Y CB -0.033 38.006 38.460 -0.702 0.000 1.026 363 Y HN 0.299 nan 8.280 nan 0.000 0.555 364 F N -1.675 118.371 119.950 0.161 0.000 2.576 364 F HA 0.373 4.900 4.527 0.001 0.000 0.313 364 F C 0.240 176.021 175.800 -0.032 0.000 1.078 364 F CA -1.831 56.208 58.000 0.066 0.000 0.921 364 F CB 0.979 40.010 39.000 0.052 0.000 1.232 364 F HN -0.499 nan 8.300 nan 0.000 0.459 365 T N 1.999 116.625 114.554 0.120 0.000 2.853 365 T HA 0.187 4.538 4.350 0.002 0.000 0.298 365 T C -0.337 174.249 174.700 -0.189 0.000 0.978 365 T CA 0.088 62.136 62.100 -0.087 0.000 1.152 365 T CB 0.333 69.134 68.868 -0.111 0.000 0.914 365 T HN 0.425 nan 8.240 nan 0.000 0.539 366 Q N 2.954 122.562 119.800 -0.321 0.000 2.333 366 Q HA 0.338 4.679 4.340 0.002 0.000 0.268 366 Q C -1.343 174.324 176.000 -0.555 0.000 1.007 366 Q CA -0.667 54.883 55.803 -0.423 0.000 0.810 366 Q CB 1.188 29.704 28.738 -0.370 0.000 1.264 366 Q HN 0.482 nan 8.270 nan 0.000 0.452 367 D N 3.996 124.111 120.400 -0.475 0.000 2.414 367 D HA 0.253 4.894 4.640 0.002 0.000 0.232 367 D C -1.114 175.052 176.300 -0.223 0.000 1.070 367 D CA -0.255 53.622 54.000 -0.205 0.000 0.839 367 D CB 0.399 41.215 40.800 0.027 0.000 1.079 367 D HN 0.476 nan 8.370 nan 0.000 0.521 371 M N 3.869 123.546 119.600 0.127 0.000 2.260 371 M HA 0.180 4.661 4.480 0.002 0.000 0.348 371 M C -2.632 173.653 176.300 -0.026 0.000 1.342 371 M CA -0.807 54.532 55.300 0.064 0.000 1.040 371 M CB 0.273 32.944 32.600 0.118 0.000 1.810 371 M HN -0.139 nan 8.290 nan 0.000 0.453 372 P HA 0.126 nan 4.420 nan 0.000 0.268 372 P C -0.504 176.700 177.300 -0.159 0.000 1.208 372 P CA -0.125 62.932 63.100 -0.072 0.000 0.777 372 P CB 0.404 32.074 31.700 -0.051 0.000 0.875 373 G N 0.896 109.620 108.800 -0.126 0.000 2.476 373 G HA2 0.429 4.390 3.960 0.002 0.000 0.269 373 G HA3 0.429 4.390 3.960 0.002 0.000 0.269 373 G C -0.773 174.051 174.900 -0.126 0.000 1.195 373 G CA -0.380 44.622 45.100 -0.163 0.000 0.843 373 G HN 0.354 nan 8.290 nan 0.000 0.545 374 V N 2.642 122.466 119.914 -0.150 0.000 2.427 374 V HA 0.303 4.424 4.120 0.002 0.000 0.286 374 V C 0.390 176.460 176.094 -0.041 0.000 1.034 374 V CA -0.714 61.524 62.300 -0.103 0.000 0.893 374 V CB 1.498 33.225 31.823 -0.160 0.000 0.982 374 V HN 0.820 nan 8.190 nan 0.000 0.452 375 M N 9.515 129.119 119.600 0.006 0.000 2.227 375 M HA 0.323 4.804 4.480 0.002 0.000 0.349 375 M C -2.323 173.934 176.300 -0.071 0.000 1.443 375 M CA -1.204 54.086 55.300 -0.016 0.000 1.110 375 M CB 0.765 33.359 32.600 -0.010 0.000 1.773 375 M HN 0.368 nan 8.290 nan 0.000 0.463 376 P HA 0.138 nan 4.420 nan 0.000 0.275 376 P C -1.290 175.857 177.300 -0.254 0.000 1.227 376 P CA -0.291 62.769 63.100 -0.067 0.000 0.781 376 P CB 0.776 32.527 31.700 0.085 0.000 0.906 377 V N 2.728 122.453 119.914 -0.314 0.000 2.378 377 V HA 0.499 4.620 4.120 0.002 0.000 0.288 377 V C 0.463 176.230 176.094 -0.546 0.000 1.016 377 V CA -0.807 61.213 62.300 -0.467 0.000 0.840 377 V CB 1.153 32.654 31.823 -0.537 0.000 0.994 377 V HN 0.690 nan 8.190 nan 0.000 0.431 378 A N 3.959 126.397 122.820 -0.636 0.000 2.260 378 A HA 0.812 5.133 4.320 0.002 0.000 0.308 378 A C 0.075 177.374 177.584 -0.475 0.000 1.254 378 A CA -0.207 51.469 52.037 -0.601 0.000 0.874 378 A CB 0.920 19.401 19.000 -0.865 0.000 1.153 378 A HN 0.909 nan 8.150 nan 0.000 0.527 379 S N 1.815 117.305 115.700 -0.350 0.000 2.535 379 S HA 0.740 5.211 4.470 0.002 0.000 0.272 379 S C -0.560 173.922 174.600 -0.196 0.000 1.149 379 S CA 0.424 58.452 58.200 -0.288 0.000 0.888 379 S CB 1.219 64.309 63.200 -0.182 0.000 1.110 379 S HN 2.619 nan 8.310 nan 0.000 0.463 380 G N 1.684 110.353 108.800 -0.218 0.000 3.306 380 G HA2 0.455 4.416 3.960 0.002 0.000 0.672 380 G HA3 0.455 4.416 3.960 0.002 0.000 0.672 380 G C 0.868 175.599 174.900 -0.281 0.000 1.212 380 G CA 0.371 45.357 45.100 -0.189 0.000 1.150 380 G HN 2.207 nan 8.290 nan 0.000 0.509 381 G N 0.352 109.006 108.800 -0.244 0.000 2.179 381 G HA2 -0.067 3.894 3.960 0.002 0.000 0.257 381 G HA3 -0.067 3.894 3.960 0.002 0.000 0.257 381 G C 0.689 175.536 174.900 -0.088 0.000 1.010 381 G CA 1.087 46.023 45.100 -0.273 0.000 0.736 381 G HN 2.260 nan 8.290 nan 0.000 0.513 382 I N -1.911 118.582 120.570 -0.128 0.000 2.664 382 I HA 0.935 5.106 4.170 0.002 0.000 0.308 382 I C 0.314 176.616 176.117 0.309 0.000 0.984 382 I CA -1.158 60.135 61.300 -0.012 0.000 1.213 382 I CB 1.430 39.263 38.000 -0.278 0.000 1.379 382 I HN 0.358 nan 8.210 nan 0.000 0.501 383 H N 1.046 120.488 119.070 0.621 0.000 2.928 383 H HA 0.427 4.984 4.556 0.001 0.000 0.285 383 H C 0.634 176.120 175.328 0.263 0.000 1.438 383 H CA -0.428 55.779 56.048 0.265 0.000 1.176 383 H CB 0.498 30.140 29.762 -0.201 0.000 1.864 383 H HN 0.358 nan 8.280 nan 0.000 0.567 384 V N -2.717 117.347 119.914 0.251 0.000 2.317 384 V HA -0.294 3.827 4.120 0.002 0.000 0.251 384 V C 1.384 177.495 176.094 0.028 0.000 1.065 384 V CA 2.044 64.351 62.300 0.012 0.000 1.049 384 V CB -1.290 30.452 31.823 -0.135 0.000 0.651 384 V HN 0.796 nan 8.190 nan 0.000 0.450 385 W N -0.241 121.183 121.300 0.207 0.000 2.525 385 W HA 0.035 4.696 4.660 0.001 0.000 0.259 385 W C 2.587 179.065 176.519 -0.069 0.000 1.253 385 W CA 1.111 58.487 57.345 0.053 0.000 1.262 385 W CB -0.477 29.041 29.460 0.096 0.000 1.122 385 W HN 0.377 nan 8.180 nan 0.000 0.607 386 H N -0.933 118.252 119.070 0.192 0.000 2.548 386 H HA 0.018 4.575 4.556 0.001 0.000 0.268 386 H C 1.893 177.313 175.328 0.154 0.000 0.975 386 H CA 0.976 57.094 56.048 0.117 0.000 1.195 386 H CB -0.358 29.415 29.762 0.018 0.000 1.397 386 H HN 0.178 nan 8.280 nan 0.000 0.572 387 M N 1.566 121.320 119.600 0.257 0.000 2.082 387 M HA -0.083 4.398 4.480 0.002 0.000 0.258 387 M C -0.950 175.447 176.300 0.163 0.000 1.069 387 M CA 1.686 57.109 55.300 0.205 0.000 1.102 387 M CB -0.856 31.807 32.600 0.106 0.000 1.336 387 M HN 0.061 nan 8.290 nan 0.000 0.404 388 P HA -0.059 nan 4.420 nan 0.000 0.216 388 P C 1.103 178.476 177.300 0.121 0.000 1.153 388 P CA 2.138 65.307 63.100 0.114 0.000 0.848 388 P CB -0.363 31.402 31.700 0.109 0.000 0.787 389 A N -0.614 122.294 122.820 0.147 0.000 1.898 389 A HA -0.146 4.175 4.320 0.002 0.000 0.216 389 A C 2.245 179.909 177.584 0.133 0.000 1.181 389 A CA 1.360 53.474 52.037 0.127 0.000 0.620 389 A CB -1.643 17.447 19.000 0.150 0.000 0.819 389 A HN 0.100 nan 8.150 nan 0.000 0.442 390 L N -0.550 120.790 121.223 0.195 0.000 2.017 390 L HA -0.163 4.178 4.340 0.002 0.000 0.208 390 L C 2.527 179.574 176.870 0.294 0.000 1.073 390 L CA 1.200 56.211 54.840 0.285 0.000 0.745 390 L CB -0.585 41.622 42.059 0.247 0.000 0.894 390 L HN 0.245 nan 8.230 nan 0.000 0.432 391 V N -0.392 119.638 119.914 0.193 0.000 2.407 391 V HA -0.257 3.864 4.120 0.002 0.000 0.248 391 V C 2.555 178.715 176.094 0.110 0.000 1.055 391 V CA 1.763 64.153 62.300 0.150 0.000 1.049 391 V CB -0.533 31.354 31.823 0.107 0.000 0.662 391 V HN 0.491 nan 8.190 nan 0.000 0.455 392 E N 0.303 120.551 120.200 0.079 0.000 2.072 392 E HA -0.181 4.170 4.350 0.002 0.000 0.191 392 E C 2.191 178.775 176.600 -0.026 0.000 0.985 392 E CA 1.505 57.923 56.400 0.030 0.000 0.801 392 E CB -0.088 29.628 29.700 0.026 0.000 0.750 392 E HN 0.604 nan 8.360 nan 0.000 0.452 393 I N -0.276 120.247 120.570 -0.079 0.000 2.202 393 I HA -0.245 3.926 4.170 0.002 0.000 0.242 393 I C 1.996 177.869 176.117 -0.406 0.000 1.091 393 I CA 1.157 62.263 61.300 -0.323 0.000 1.368 393 I CB -0.184 37.484 38.000 -0.553 0.000 1.058 393 I HN 0.042 nan 8.210 nan 0.000 0.410 394 F N 0.172 120.118 119.950 -0.008 0.000 2.505 394 F HA 0.333 4.861 4.527 0.003 0.000 0.289 394 F C 1.616 177.417 175.800 0.001 0.000 1.101 394 F CA 0.614 58.608 58.000 -0.010 0.000 1.446 394 F CB -0.652 38.338 39.000 -0.017 0.000 1.123 394 F HN 0.144 nan 8.300 nan 0.000 0.564 395 G N 0.753 109.651 108.800 0.163 0.000 2.642 395 G HA2 -0.279 3.682 3.960 0.002 0.000 0.231 395 G HA3 -0.279 3.682 3.960 0.002 0.000 0.231 395 G C 0.154 175.124 174.900 0.118 0.000 1.338 395 G CA 0.088 45.254 45.100 0.110 0.000 0.883 395 G HN 0.149 nan 8.290 nan 0.000 0.570 396 D N 0.512 120.964 120.400 0.087 0.000 2.224 396 D HA 0.066 4.707 4.640 0.002 0.000 0.205 396 D C 0.876 177.218 176.300 0.070 0.000 0.965 396 D CA 1.205 55.250 54.000 0.076 0.000 0.852 396 D CB -0.114 40.729 40.800 0.071 0.000 0.947 396 D HN 0.378 nan 8.370 nan 0.000 0.494 397 D N 0.851 121.297 120.400 0.077 0.000 2.608 397 D HA 0.464 5.105 4.640 0.002 0.000 0.224 397 D C -0.327 176.001 176.300 0.047 0.000 1.123 397 D CA 0.138 54.175 54.000 0.061 0.000 1.030 397 D CB 0.132 40.971 40.800 0.064 0.000 1.093 397 D HN 0.025 nan 8.370 nan 0.000 0.497 398 A N 0.394 123.213 122.820 -0.001 0.000 2.599 398 A HA 0.476 4.797 4.320 0.002 0.000 0.294 398 A C -1.148 176.356 177.584 -0.134 0.000 1.055 398 A CA -0.792 51.185 52.037 -0.099 0.000 0.683 398 A CB 1.293 20.222 19.000 -0.119 0.000 1.278 398 A HN 0.393 nan 8.150 nan 0.000 0.412 399 C N 2.244 121.405 119.300 -0.232 0.000 2.329 399 C HA 0.780 5.241 4.460 0.002 0.000 0.329 399 C C -0.608 174.239 174.990 -0.238 0.000 1.275 399 C CA -0.552 58.363 59.018 -0.172 0.000 1.726 399 C CB -0.927 26.696 27.740 -0.194 0.000 2.291 399 C HN 0.658 nan 8.230 nan 0.000 0.514 400 L N 6.367 127.510 121.223 -0.133 0.000 2.287 400 L HA 0.509 4.850 4.340 0.002 0.000 0.287 400 L C -0.090 176.656 176.870 -0.206 0.000 1.022 400 L CA -0.073 54.639 54.840 -0.214 0.000 0.814 400 L CB 1.050 43.092 42.059 -0.028 0.000 1.217 400 L HN 0.642 nan 8.230 nan 0.000 0.420 401 Q N 3.266 122.799 119.800 -0.445 0.000 2.322 401 Q HA 0.528 4.869 4.340 0.002 0.000 0.265 401 Q C -1.480 174.189 176.000 -0.552 0.000 0.985 401 Q CA -0.413 55.200 55.803 -0.316 0.000 0.849 401 Q CB 2.300 30.920 28.738 -0.196 0.000 1.274 401 Q HN 0.432 nan 8.270 nan 0.000 0.449 402 F N 1.136 121.055 119.950 -0.052 0.000 2.552 402 F HA 0.335 4.862 4.527 0.001 0.000 0.369 402 F C 0.930 176.707 175.800 -0.039 0.000 1.112 402 F CA -0.683 57.287 58.000 -0.051 0.000 1.129 402 F CB 1.183 40.157 39.000 -0.043 0.000 1.360 402 F HN 0.749 nan 8.300 nan 0.000 0.473 403 G N 1.509 110.348 108.800 0.065 0.000 2.607 403 G HA2 -0.024 3.937 3.960 0.002 0.000 0.215 403 G HA3 -0.024 3.937 3.960 0.002 0.000 0.215 403 G C 1.787 176.732 174.900 0.075 0.000 1.275 403 G CA 0.691 45.824 45.100 0.055 0.000 0.842 403 G HN 0.733 nan 8.290 nan 0.000 0.555 404 G N 0.481 109.316 108.800 0.059 0.000 2.448 404 G HA2 0.121 4.082 3.960 0.002 0.000 0.219 404 G HA3 0.121 4.082 3.960 0.002 0.000 0.219 404 G C 1.600 176.528 174.900 0.047 0.000 1.127 404 G CA 1.250 46.398 45.100 0.080 0.000 0.766 404 G HN 0.683 nan 8.290 nan 0.000 0.552 405 G N -0.775 108.002 108.800 -0.038 0.000 2.848 405 G HA2 0.198 4.159 3.960 0.002 0.000 0.208 405 G HA3 0.198 4.159 3.960 0.002 0.000 0.208 405 G C 1.333 176.287 174.900 0.090 0.000 1.152 405 G CA 1.410 46.384 45.100 -0.210 0.000 0.789 405 G HN 0.388 nan 8.290 nan 0.000 0.531 406 T N 0.184 114.842 114.554 0.174 0.000 3.182 406 T HA 0.090 4.441 4.350 0.002 0.000 0.244 406 T C 1.924 176.743 174.700 0.200 0.000 0.981 406 T CA -0.141 62.062 62.100 0.172 0.000 1.182 406 T CB -0.048 68.880 68.868 0.099 0.000 1.043 406 T HN 0.046 nan 8.240 nan 0.000 0.424 407 L N 1.636 122.953 121.223 0.156 0.000 2.622 407 L HA 0.257 4.598 4.340 0.002 0.000 0.233 407 L C 2.158 179.145 176.870 0.196 0.000 1.156 407 L CA 0.836 55.757 54.840 0.136 0.000 0.866 407 L CB -0.196 41.908 42.059 0.075 0.000 0.980 407 L HN 0.382 nan 8.230 nan 0.000 0.448 408 G N -3.227 105.763 108.800 0.317 0.000 3.159 408 G HA2 -0.056 3.905 3.960 0.002 0.000 0.232 408 G HA3 -0.056 3.905 3.960 0.002 0.000 0.232 408 G C 0.499 175.622 174.900 0.371 0.000 1.116 408 G CA -0.319 45.019 45.100 0.397 0.000 0.767 408 G HN 0.256 nan 8.290 nan 0.000 0.547 409 H N 2.086 121.323 119.070 0.278 0.000 3.001 409 H HA 0.052 4.609 4.556 0.001 0.000 0.334 409 H C -1.031 174.269 175.328 -0.046 0.000 1.034 409 H CA -0.873 55.189 56.048 0.024 0.000 1.420 409 H CB 1.957 31.740 29.762 0.035 0.000 1.405 409 H HN 0.024 nan 8.280 nan 0.000 0.593 410 P HA -0.142 nan 4.420 nan 0.000 0.221 410 P C 0.685 178.210 177.300 0.376 0.000 1.145 410 P CA 1.152 64.238 63.100 -0.022 0.000 0.795 410 P CB 0.086 31.672 31.700 -0.190 0.000 0.775 411 W N 0.154 121.627 121.300 0.289 0.000 3.220 411 W HA 0.518 5.179 4.660 0.001 0.000 0.328 411 W C 1.074 177.637 176.519 0.073 0.000 1.205 411 W CA 0.390 57.830 57.345 0.158 0.000 1.773 411 W CB -0.624 28.920 29.460 0.139 0.000 1.086 411 W HN 0.047 nan 8.180 nan 0.000 0.622 412 G N 0.898 109.869 108.800 0.286 0.000 2.498 412 G HA2 -0.276 3.685 3.960 0.002 0.000 0.651 412 G HA3 -0.276 3.685 3.960 0.002 0.000 0.651 412 G C 0.588 175.522 174.900 0.056 0.000 1.284 412 G CA -0.216 44.964 45.100 0.134 0.000 0.950 412 G HN -0.047 nan 8.290 nan 0.000 0.511 413 N N -0.030 118.677 118.700 0.012 0.000 2.106 413 N HA 0.031 4.772 4.740 0.002 0.000 0.188 413 N C 2.721 178.179 175.510 -0.087 0.000 1.029 413 N CA 2.519 55.553 53.050 -0.027 0.000 0.848 413 N CB -0.648 37.813 38.487 -0.042 0.000 1.007 413 N HN 1.077 nan 8.380 nan 0.000 0.423 414 A N 1.418 124.174 122.820 -0.105 0.000 1.877 414 A HA -0.038 4.283 4.320 0.002 0.000 0.216 414 A C -0.234 177.264 177.584 -0.144 0.000 1.186 414 A CA 1.320 53.278 52.037 -0.131 0.000 0.620 414 A CB -1.500 17.417 19.000 -0.138 0.000 0.822 414 A HN 0.234 nan 8.150 nan 0.000 0.443 415 P HA -0.043 nan 4.420 nan 0.000 0.218 415 P C 1.715 178.661 177.300 -0.590 0.000 1.149 415 P CA 1.551 64.482 63.100 -0.281 0.000 0.817 415 P CB -0.356 31.264 31.700 -0.135 0.000 0.785 416 G N 0.463 108.915 108.800 -0.579 0.000 2.446 416 G HA2 -0.276 3.685 3.960 0.002 0.000 0.217 416 G HA3 -0.276 3.685 3.960 0.002 0.000 0.217 416 G C 1.676 176.481 174.900 -0.159 0.000 1.168 416 G CA 1.035 45.943 45.100 -0.320 0.000 0.771 416 G HN 0.325 nan 8.290 nan 0.000 0.551 417 A N 1.081 123.817 122.820 -0.138 0.000 1.902 417 A HA 0.300 4.621 4.320 0.002 0.000 0.217 417 A C 2.809 180.319 177.584 -0.124 0.000 1.181 417 A CA 2.220 54.191 52.037 -0.111 0.000 0.623 417 A CB -0.752 18.192 19.000 -0.094 0.000 0.818 417 A HN 0.802 nan 8.150 nan 0.000 0.443 418 A N -0.174 122.565 122.820 -0.135 0.000 1.930 418 A HA 0.195 4.516 4.320 0.002 0.000 0.217 418 A C 2.476 179.998 177.584 -0.104 0.000 1.175 418 A CA 1.936 53.911 52.037 -0.104 0.000 0.627 418 A CB -0.925 18.019 19.000 -0.093 0.000 0.815 418 A HN 1.001 nan 8.150 nan 0.000 0.443 419 A N 0.494 123.227 122.820 -0.144 0.000 1.877 419 A HA -0.230 4.091 4.320 0.002 0.000 0.216 419 A C 1.895 179.397 177.584 -0.138 0.000 1.186 419 A CA 1.839 53.807 52.037 -0.116 0.000 0.620 419 A CB -0.865 18.094 19.000 -0.068 0.000 0.822 419 A HN 0.702 nan 8.150 nan 0.000 0.443 420 N N -1.131 117.449 118.700 -0.201 0.000 2.142 420 N HA -0.169 4.572 4.740 0.002 0.000 0.186 420 N C 1.974 177.359 175.510 -0.210 0.000 1.023 420 N CA 1.362 54.210 53.050 -0.338 0.000 0.852 420 N CB -0.145 38.023 38.487 -0.533 0.000 0.998 420 N HN 0.432 nan 8.380 nan 0.000 0.424 421 R N 1.252 121.675 120.500 -0.129 0.000 2.073 421 R HA -0.030 4.311 4.340 0.002 0.000 0.234 421 R C 1.790 178.070 176.300 -0.033 0.000 1.134 421 R CA 1.104 57.164 56.100 -0.066 0.000 0.952 421 R CB -0.808 29.463 30.300 -0.050 0.000 0.850 421 R HN 0.010 nan 8.270 nan 0.000 0.433 422 V N 1.024 120.930 119.914 -0.013 0.000 2.287 422 V HA -0.271 3.850 4.120 0.002 0.000 0.248 422 V C 2.394 178.489 176.094 0.001 0.000 1.053 422 V CA 2.096 64.422 62.300 0.044 0.000 1.027 422 V CB -1.102 30.792 31.823 0.118 0.000 0.646 422 V HN 0.569 nan 8.190 nan 0.000 0.447 423 A N -0.207 122.582 122.820 -0.052 0.000 1.883 423 A HA -0.230 4.091 4.320 0.002 0.000 0.217 423 A C 2.183 179.744 177.584 -0.039 0.000 1.186 423 A CA 2.288 54.282 52.037 -0.071 0.000 0.624 423 A CB -0.631 18.290 19.000 -0.132 0.000 0.822 423 A HN 0.477 nan 8.150 nan 0.000 0.444 424 L N -0.006 121.196 121.223 -0.035 0.000 2.017 424 L HA -0.136 4.205 4.340 0.002 0.000 0.208 424 L C 2.164 179.037 176.870 0.005 0.000 1.073 424 L CA 2.460 57.302 54.840 0.004 0.000 0.745 424 L CB -0.659 41.409 42.059 0.015 0.000 0.894 424 L HN 0.516 nan 8.230 nan 0.000 0.432 425 E N -0.409 119.788 120.200 -0.006 0.000 2.106 425 E HA -0.167 4.184 4.350 0.002 0.000 0.192 425 E C 2.160 178.744 176.600 -0.026 0.000 0.984 425 E CA 0.967 57.360 56.400 -0.011 0.000 0.806 425 E CB -0.259 29.434 29.700 -0.011 0.000 0.750 425 E HN 0.665 nan 8.360 nan 0.000 0.458 426 A N 1.041 123.841 122.820 -0.033 0.000 1.877 426 A HA -0.210 4.111 4.320 0.002 0.000 0.216 426 A C 2.485 180.052 177.584 -0.028 0.000 1.186 426 A CA 1.364 53.372 52.037 -0.049 0.000 0.620 426 A CB -0.942 18.030 19.000 -0.047 0.000 0.822 426 A HN 0.361 nan 8.150 nan 0.000 0.443 427 C N -1.010 118.286 119.300 -0.008 0.000 2.413 427 C HA -0.089 4.372 4.460 0.002 0.000 0.276 427 C C 3.037 178.035 174.990 0.014 0.000 1.248 427 C CA 1.526 60.551 59.018 0.012 0.000 1.742 427 C CB -1.625 26.135 27.740 0.033 0.000 2.017 427 C HN 0.653 nan 8.230 nan 0.000 0.481 428 T N 0.135 114.698 114.554 0.014 0.000 2.708 428 T HA -0.261 4.090 4.350 0.002 0.000 0.266 428 T C 1.878 176.580 174.700 0.004 0.000 1.037 428 T CA 1.726 63.836 62.100 0.017 0.000 1.146 428 T CB -0.402 68.478 68.868 0.019 0.000 0.865 428 T HN 0.668 nan 8.240 nan 0.000 0.435 429 Q N 0.510 120.302 119.800 -0.012 0.000 2.084 429 Q HA -0.095 4.246 4.340 0.002 0.000 0.202 429 Q C 2.502 178.489 176.000 -0.021 0.000 0.978 429 Q CA 1.438 57.227 55.803 -0.025 0.000 0.844 429 Q CB -0.269 28.439 28.738 -0.050 0.000 0.898 429 Q HN 0.544 nan 8.270 nan 0.000 0.426 430 A N 1.418 124.227 122.820 -0.019 0.000 1.877 430 A HA -0.214 4.107 4.320 0.002 0.000 0.216 430 A C 2.146 179.729 177.584 -0.001 0.000 1.186 430 A CA 1.483 53.513 52.037 -0.012 0.000 0.620 430 A CB -0.740 18.256 19.000 -0.007 0.000 0.822 430 A HN 0.423 nan 8.150 nan 0.000 0.443 431 R N 0.214 120.719 120.500 0.007 0.000 2.094 431 R HA -0.194 4.147 4.340 0.002 0.000 0.239 431 R C 1.893 178.198 176.300 0.008 0.000 1.137 431 R CA 2.079 58.186 56.100 0.012 0.000 0.943 431 R CB -0.647 29.666 30.300 0.021 0.000 0.850 431 R HN 0.737 nan 8.270 nan 0.000 0.433 432 N N 0.040 118.744 118.700 0.006 0.000 2.205 432 N HA -0.171 4.570 4.740 0.002 0.000 0.186 432 N C 1.115 176.624 175.510 -0.001 0.000 1.015 432 N CA 1.247 54.299 53.050 0.003 0.000 0.862 432 N CB -0.041 38.447 38.487 0.002 0.000 0.986 432 N HN 0.458 nan 8.380 nan 0.000 0.429 433 E N -0.452 119.745 120.200 -0.006 0.000 2.502 433 E HA 0.045 4.396 4.350 0.002 0.000 0.194 433 E C 0.920 177.518 176.600 -0.004 0.000 1.062 433 E CA 0.116 56.511 56.400 -0.008 0.000 0.867 433 E CB 0.362 30.053 29.700 -0.015 0.000 0.888 433 E HN 0.473 nan 8.360 nan 0.000 0.510 434 G N 1.657 110.457 108.800 0.000 0.000 2.168 434 G HA2 -0.220 3.741 3.960 0.002 0.000 0.197 434 G HA3 -0.220 3.741 3.960 0.002 0.000 0.197 434 G C 0.110 175.012 174.900 0.004 0.000 0.997 434 G CA -0.550 44.551 45.100 0.002 0.000 0.658 434 G HN 0.048 nan 8.290 nan 0.000 0.513 435 R N 0.730 121.233 120.500 0.005 0.000 2.490 435 R HA 0.352 4.693 4.340 0.002 0.000 0.280 435 R C -0.888 175.420 176.300 0.013 0.000 1.077 435 R CA -0.529 55.576 56.100 0.009 0.000 1.065 435 R CB 0.858 31.162 30.300 0.008 0.000 1.003 435 R HN 0.190 nan 8.270 nan 0.000 0.470 436 D N 3.356 123.766 120.400 0.016 0.000 2.347 436 D HA 0.065 4.706 4.640 0.002 0.000 0.235 436 D C 0.960 177.275 176.300 0.026 0.000 1.149 436 D CA -0.168 53.843 54.000 0.018 0.000 0.850 436 D CB 0.944 41.754 40.800 0.016 0.000 1.061 436 D HN 0.421 nan 8.370 nan 0.000 0.487 437 L N 3.147 124.388 121.223 0.030 0.000 2.291 437 L HA -0.026 4.315 4.340 0.002 0.000 0.214 437 L C 2.333 179.232 176.870 0.048 0.000 1.120 437 L CA 0.668 55.533 54.840 0.042 0.000 0.799 437 L CB -0.133 41.953 42.059 0.046 0.000 0.925 437 L HN 0.436 nan 8.230 nan 0.000 0.446 438 A N 0.211 123.053 122.820 0.036 0.000 2.121 438 A HA -0.121 4.200 4.320 0.002 0.000 0.218 438 A C 2.251 179.857 177.584 0.037 0.000 1.154 438 A CA 1.341 53.398 52.037 0.034 0.000 0.679 438 A CB -0.215 18.796 19.000 0.020 0.000 0.795 438 A HN 0.419 nan 8.150 nan 0.000 0.458 439 R N -1.938 118.583 120.500 0.035 0.000 2.507 439 R HA 0.185 4.526 4.340 0.002 0.000 0.230 439 R C 0.764 177.086 176.300 0.037 0.000 0.897 439 R CA 0.451 56.570 56.100 0.032 0.000 1.006 439 R CB 0.425 30.738 30.300 0.022 0.000 1.341 439 R HN 0.445 nan 8.270 nan 0.000 0.604 440 E N 0.106 120.330 120.200 0.041 0.000 2.583 440 E HA 0.132 4.483 4.350 0.002 0.000 0.213 440 E C 1.251 177.887 176.600 0.060 0.000 0.989 440 E CA 0.022 56.449 56.400 0.045 0.000 0.991 440 E CB 1.187 30.907 29.700 0.033 0.000 1.040 440 E HN 0.340 nan 8.360 nan 0.000 0.481 441 G N 1.439 110.283 108.800 0.072 0.000 2.476 441 G HA2 -0.298 3.663 3.960 0.002 0.000 0.218 441 G HA3 -0.298 3.663 3.960 0.002 0.000 0.218 441 G C 1.495 176.471 174.900 0.127 0.000 1.164 441 G CA 0.975 46.130 45.100 0.092 0.000 0.768 441 G HN 0.385 nan 8.290 nan 0.000 0.560 442 G N 0.662 109.558 108.800 0.160 0.000 2.442 442 G HA2 -0.204 3.757 3.960 0.002 0.000 0.219 442 G HA3 -0.204 3.757 3.960 0.002 0.000 0.219 442 G C 1.491 176.508 174.900 0.194 0.000 1.141 442 G CA 1.379 46.623 45.100 0.242 0.000 0.763 442 G HN 0.346 nan 8.290 nan 0.000 0.554 443 D N 0.174 120.645 120.400 0.120 0.000 2.117 443 D HA -0.088 4.553 4.640 0.002 0.000 0.197 443 D C 2.802 179.141 176.300 0.064 0.000 0.987 443 D CA 0.781 54.833 54.000 0.087 0.000 0.829 443 D CB -0.451 40.384 40.800 0.059 0.000 0.961 443 D HN 0.214 nan 8.370 nan 0.000 0.460 444 V N 1.484 121.429 119.914 0.051 0.000 2.295 444 V HA -0.220 3.901 4.120 0.002 0.000 0.246 444 V C 2.465 178.560 176.094 0.002 0.000 1.049 444 V CA 1.023 63.336 62.300 0.022 0.000 1.024 444 V CB -0.247 31.587 31.823 0.019 0.000 0.648 444 V HN 0.180 nan 8.190 nan 0.000 0.447 445 I N -0.092 120.477 120.570 -0.002 0.000 2.202 445 I HA -0.170 4.001 4.170 0.002 0.000 0.242 445 I C 2.676 178.718 176.117 -0.125 0.000 1.091 445 I CA 1.582 62.811 61.300 -0.119 0.000 1.368 445 I CB -1.226 36.630 38.000 -0.239 0.000 1.058 445 I HN 0.308 nan 8.210 nan 0.000 0.410 446 R N 0.453 120.959 120.500 0.009 0.000 2.103 446 R HA -0.148 4.193 4.340 0.002 0.000 0.242 446 R C 2.449 178.777 176.300 0.048 0.000 1.142 446 R CA 1.849 57.990 56.100 0.069 0.000 0.960 446 R CB -0.319 30.078 30.300 0.163 0.000 0.858 446 R HN 0.325 nan 8.270 nan 0.000 0.439 447 S N 0.607 116.333 115.700 0.043 0.000 2.382 447 S HA -0.131 4.340 4.470 0.002 0.000 0.228 447 S C 2.059 176.703 174.600 0.074 0.000 1.027 447 S CA 1.207 59.437 58.200 0.049 0.000 0.991 447 S CB -0.129 63.085 63.200 0.024 0.000 0.823 447 S HN 0.482 nan 8.310 nan 0.000 0.469 448 A N 0.892 123.739 122.820 0.044 0.000 1.898 448 A HA -0.104 4.217 4.320 0.002 0.000 0.216 448 A C 2.390 180.035 177.584 0.102 0.000 1.181 448 A CA 1.441 53.535 52.037 0.095 0.000 0.620 448 A CB -1.246 17.769 19.000 0.025 0.000 0.819 448 A HN 0.658 nan 8.150 nan 0.000 0.442 449 c N -0.321 118.272 118.600 -0.013 0.000 2.422 449 c HA -0.054 4.517 4.570 0.002 0.000 0.279 449 c C 2.524 176.625 174.090 0.018 0.000 1.305 449 c CA 1.065 57.368 56.329 -0.043 0.000 1.757 449 c CB -1.197 41.250 42.510 -0.106 0.000 1.962 449 c HN 0.579 nan 8.230 nan 0.000 0.499 450 K N -0.665 119.774 120.400 0.065 0.000 2.211 450 K HA -0.166 4.154 4.320 0.002 0.000 0.203 450 K C 1.811 178.486 176.600 0.125 0.000 1.050 450 K CA 1.548 57.885 56.287 0.084 0.000 0.945 450 K CB -0.146 32.410 32.500 0.092 0.000 0.732 450 K HN 0.752 nan 8.250 nan 0.000 0.451 451 W N 0.889 122.178 121.300 -0.017 0.000 2.539 451 W HA 0.092 4.753 4.660 0.002 0.000 0.281 451 W C 0.518 177.032 176.519 -0.007 0.000 1.220 451 W CA 0.408 57.747 57.345 -0.011 0.000 1.332 451 W CB 0.316 29.767 29.460 -0.015 0.000 1.095 451 W HN -0.262 nan 8.180 nan 0.000 0.571 452 S N 0.920 116.523 115.700 -0.163 0.000 2.438 452 S HA 0.305 4.776 4.470 0.002 0.000 0.316 452 S C -1.590 172.896 174.600 -0.189 0.000 1.084 452 S CA -1.579 56.404 58.200 -0.362 0.000 1.107 452 S CB 1.369 64.477 63.200 -0.153 0.000 0.981 452 S HN -0.136 nan 8.310 nan 0.000 0.466 453 P HA -0.025 nan 4.420 nan 0.000 0.217 453 P C 0.895 178.108 177.300 -0.145 0.000 1.150 453 P CA 0.929 64.020 63.100 -0.016 0.000 0.832 453 P CB 0.194 31.991 31.700 0.161 0.000 0.787 454 E N -0.487 119.630 120.200 -0.139 0.000 2.058 454 E HA -0.170 4.181 4.350 0.002 0.000 0.194 454 E C 1.854 178.328 176.600 -0.211 0.000 0.997 454 E CA 0.886 57.119 56.400 -0.279 0.000 0.801 454 E CB -1.275 28.337 29.700 -0.147 0.000 0.746 454 E HN 0.094 nan 8.360 nan 0.000 0.450 455 L N 0.426 121.557 121.223 -0.154 0.000 2.056 455 L HA -0.022 4.319 4.340 0.002 0.000 0.207 455 L C 2.032 178.791 176.870 -0.186 0.000 1.078 455 L CA 2.018 56.776 54.840 -0.137 0.000 0.749 455 L CB -1.002 40.997 42.059 -0.099 0.000 0.901 455 L HN 0.118 nan 8.230 nan 0.000 0.433 456 A N -0.428 122.286 122.820 -0.178 0.000 1.908 456 A HA -0.154 4.167 4.320 0.002 0.000 0.218 456 A C 2.466 179.909 177.584 -0.235 0.000 1.181 456 A CA 1.981 53.924 52.037 -0.156 0.000 0.627 456 A CB -1.166 17.778 19.000 -0.093 0.000 0.818 456 A HN 0.568 nan 8.150 nan 0.000 0.445 457 A N -0.221 122.356 122.820 -0.405 0.000 1.902 457 A HA 0.142 4.463 4.320 0.002 0.000 0.217 457 A C 2.516 179.700 177.584 -0.667 0.000 1.181 457 A CA 2.202 53.865 52.037 -0.625 0.000 0.623 457 A CB -1.018 17.246 19.000 -1.226 0.000 0.818 457 A HN 1.068 nan 8.150 nan 0.000 0.443 458 A N -0.869 121.621 122.820 -0.551 0.000 1.873 458 A HA -0.157 4.164 4.320 0.002 0.000 0.215 458 A C 2.308 179.786 177.584 -0.176 0.000 1.186 458 A CA 1.622 53.422 52.037 -0.396 0.000 0.616 458 A CB -1.367 17.660 19.000 0.044 0.000 0.823 458 A HN 0.616 nan 8.150 nan 0.000 0.442 459 c N -0.696 117.817 118.600 -0.145 0.000 2.401 459 c HA -0.133 4.438 4.570 0.002 0.000 0.276 459 c C 2.676 176.920 174.090 0.256 0.000 1.233 459 c CA 1.297 57.640 56.329 0.023 0.000 1.753 459 c CB -1.166 41.260 42.510 -0.140 0.000 2.029 459 c HN 0.657 nan 8.230 nan 0.000 0.478 460 E N 0.504 120.693 120.200 -0.019 0.000 2.047 460 E HA -0.138 4.213 4.350 0.002 0.000 0.191 460 E C 2.225 178.731 176.600 -0.157 0.000 0.987 460 E CA 1.201 57.568 56.400 -0.056 0.000 0.799 460 E CB -0.054 29.575 29.700 -0.119 0.000 0.752 460 E HN 0.488 nan 8.360 nan 0.000 0.449 461 V N 0.100 119.783 119.914 -0.385 0.000 2.407 461 V HA -0.202 3.919 4.120 0.002 0.000 0.248 461 V C 1.530 177.332 176.094 -0.486 0.000 1.055 461 V CA 1.303 63.239 62.300 -0.606 0.000 1.049 461 V CB -0.329 30.784 31.823 -1.182 0.000 0.662 461 V HN 0.406 nan 8.190 nan 0.000 0.455 462 W N -0.457 120.780 121.300 -0.104 0.000 2.991 462 W HA 0.340 5.000 4.660 0.001 0.000 0.391 462 W C 1.858 178.247 176.519 -0.217 0.000 1.054 462 W CA -0.941 56.252 57.345 -0.255 0.000 1.856 462 W CB -0.298 28.814 29.460 -0.580 0.000 1.132 462 W HN 0.258 nan 8.180 nan 0.000 0.601 463 K N 1.189 121.619 120.400 0.050 0.000 2.074 463 K HA -0.196 4.125 4.320 0.002 0.000 0.209 463 K C 1.237 177.638 176.600 -0.332 0.000 1.048 463 K CA 1.565 57.708 56.287 -0.240 0.000 0.926 463 K CB 0.280 32.694 32.500 -0.142 0.000 0.713 463 K HN -0.102 nan 8.250 nan 0.000 0.444 464 E N 0.358 120.455 120.200 -0.171 0.000 2.465 464 E HA 0.021 4.372 4.350 0.002 0.000 0.191 464 E C -0.094 176.436 176.600 -0.117 0.000 1.053 464 E CA 0.144 56.451 56.400 -0.154 0.000 0.869 464 E CB 0.375 30.006 29.700 -0.114 0.000 0.977 464 E HN 0.236 nan 8.360 nan 0.000 0.483 465 I N 2.069 122.597 120.570 -0.069 0.000 2.301 465 I HA 0.207 4.378 4.170 0.002 0.000 0.292 465 I C 0.334 176.453 176.117 0.003 0.000 1.046 465 I CA -0.117 61.156 61.300 -0.045 0.000 1.282 465 I CB 0.223 38.251 38.000 0.048 0.000 1.409 465 I HN -0.274 nan 8.210 nan 0.000 0.484 466 K N 5.526 125.795 120.400 -0.218 0.000 2.443 466 K HA 0.625 4.946 4.320 0.002 0.000 0.251 466 K C -1.389 174.957 176.600 -0.423 0.000 0.972 466 K CA -0.603 55.604 56.287 -0.134 0.000 0.833 466 K CB 2.545 35.008 32.500 -0.061 0.000 1.317 466 K HN 0.146 nan 8.250 nan 0.000 0.441 467 F N 1.527 121.568 119.950 0.152 0.000 2.552 467 F HA 0.287 4.815 4.527 0.002 0.000 0.369 467 F C -0.495 175.365 175.800 0.099 0.000 1.112 467 F CA -0.533 57.569 58.000 0.170 0.000 1.129 467 F CB 1.394 40.529 39.000 0.226 0.000 1.360 467 F HN 0.307 nan 8.300 nan 0.000 0.473 468 E N 3.405 123.576 120.200 -0.048 0.000 2.186 468 E HA 0.529 4.880 4.350 0.002 0.000 0.255 468 E C -1.243 175.141 176.600 -0.361 0.000 0.881 468 E CA -0.416 55.924 56.400 -0.100 0.000 0.752 468 E CB 1.602 31.240 29.700 -0.104 0.000 1.176 468 E HN 0.288 nan 8.360 nan 0.000 0.421 469 F N 0.452 120.451 119.950 0.082 0.000 2.613 469 F HA 0.210 4.739 4.527 0.002 0.000 0.314 469 F C 0.176 176.008 175.800 0.053 0.000 1.075 469 F CA -1.204 56.836 58.000 0.066 0.000 0.945 469 F CB 1.446 40.492 39.000 0.077 0.000 1.310 469 F HN 0.227 nan 8.300 nan 0.000 0.467 470 D N 0.970 121.520 120.400 0.250 0.000 2.493 470 D HA 0.108 4.749 4.640 0.002 0.000 0.240 470 D C -0.432 175.953 176.300 0.143 0.000 1.142 470 D CA 0.529 54.621 54.000 0.154 0.000 0.872 470 D CB 0.717 41.590 40.800 0.123 0.000 1.173 470 D HN 0.410 nan 8.370 nan 0.000 0.467 471 T N 5.666 120.286 114.554 0.110 0.000 2.851 471 T HA 0.108 4.459 4.350 0.002 0.000 0.298 471 T C 1.427 176.175 174.700 0.081 0.000 0.977 471 T CA -0.753 61.405 62.100 0.097 0.000 1.126 471 T CB 0.828 69.750 68.868 0.090 0.000 0.916 471 T HN 0.290 nan 8.240 nan 0.000 0.529 472 I N 1.616 122.229 120.570 0.071 0.000 2.296 472 I HA 0.027 4.198 4.170 0.002 0.000 0.242 472 I C 1.416 177.580 176.117 0.079 0.000 1.087 472 I CA 0.880 62.217 61.300 0.062 0.000 1.393 472 I CB -0.660 37.364 38.000 0.039 0.000 1.093 472 I HN 0.576 nan 8.210 nan 0.000 0.421 473 D N 2.752 123.208 120.400 0.093 0.000 2.608 473 D HA 0.072 4.713 4.640 0.002 0.000 0.224 473 D C 0.072 176.464 176.300 0.153 0.000 1.123 473 D CA 0.147 54.228 54.000 0.135 0.000 1.030 473 D CB -0.227 40.661 40.800 0.147 0.000 1.093 473 D HN 0.060 nan 8.370 nan 0.000 0.497 474 K N 1.518 121.991 120.400 0.122 0.000 2.118 474 K HA 0.351 4.672 4.320 0.002 0.000 0.264 474 K C 0.620 177.285 176.600 0.109 0.000 1.000 474 K CA -0.814 55.535 56.287 0.104 0.000 0.929 474 K CB 1.425 33.970 32.500 0.075 0.000 1.021 474 K HN 0.264 nan 8.250 nan 0.000 0.463 475 L N 0.000 121.274 121.223 0.085 0.000 2.949 475 L HA 0.000 4.341 4.340 0.002 0.000 0.249 475 L CA 0.000 54.879 54.840 0.065 0.000 0.813 475 L CB 0.000 42.076 42.059 0.028 0.000 0.961 475 L HN 0.000 nan 8.230 nan 0.000 0.502