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 1zy1_1_B DATA FIRST_RESID 2 DATA SEQUENCE DLPEIVASGD PVLHEKAREV DPGEIGSERI QKIIDDMIKV MRLAPGVGLA DATA SEQUENCE APQIGVPLRI IVLEDTKEYI SYAPKEEILA QERRHFDLMV MVNPVLKERS DATA SEQUENCE NKKALFFEGC LSVDGFRAAV ERYLEVVVTG YDRQGKRIEV NASGWQARIL DATA SEQUENCE QHECDHLDGN LYVDKMVPRT FRTVDNLDLP LAEGCPKLGS H VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.305 176.300 0.008 0.000 2.045 2 D CA 0.000 54.004 54.000 0.007 0.000 0.868 2 D CB 0.000 40.804 40.800 0.007 0.000 0.688 3 L N 2.913 124.141 121.223 0.009 0.000 2.322 3 L HA 0.586 4.927 4.340 0.001 0.000 0.279 3 L C -1.597 175.279 176.870 0.011 0.000 1.036 3 L CA -1.435 53.411 54.840 0.010 0.000 0.807 3 L CB 1.759 43.825 42.059 0.011 0.000 1.226 3 L HN 0.345 nan 8.230 nan 0.000 0.433 4 P HA 0.235 nan 4.420 nan 0.000 0.274 4 P C -0.719 176.589 177.300 0.013 0.000 1.237 4 P CA -0.255 62.852 63.100 0.011 0.000 0.793 4 P CB 0.727 32.433 31.700 0.010 0.000 0.977 5 E N 2.174 122.384 120.200 0.016 0.000 2.216 5 E HA 0.373 4.724 4.350 0.001 0.000 0.279 5 E C 0.254 176.867 176.600 0.020 0.000 0.997 5 E CA -0.903 55.509 56.400 0.019 0.000 0.817 5 E CB 0.260 29.973 29.700 0.021 0.000 1.096 5 E HN 0.492 nan 8.360 nan 0.000 0.393 6 I N 1.693 122.277 120.570 0.023 0.000 2.775 6 I HA 0.078 4.249 4.170 0.001 0.000 0.290 6 I C 0.915 177.052 176.117 0.033 0.000 1.203 6 I CA -0.199 61.115 61.300 0.023 0.000 1.433 6 I CB 0.802 38.819 38.000 0.028 0.000 1.354 6 I HN 0.572 nan 8.210 nan 0.000 0.579 7 V N 3.872 123.804 119.914 0.030 0.000 2.732 7 V HA 0.760 4.881 4.120 0.001 0.000 0.297 7 V C 0.337 176.466 176.094 0.059 0.000 1.060 7 V CA -0.643 61.681 62.300 0.040 0.000 1.038 7 V CB 1.182 33.024 31.823 0.032 0.000 1.003 7 V HN 0.815 nan 8.190 nan 0.000 0.481 8 A N 3.017 125.881 122.820 0.073 0.000 2.311 8 A HA 0.744 5.065 4.320 0.001 0.000 0.334 8 A C 0.459 178.112 177.584 0.115 0.000 1.139 8 A CA -0.587 51.508 52.037 0.097 0.000 0.830 8 A CB 0.958 20.017 19.000 0.098 0.000 1.234 8 A HN 1.091 nan 8.150 nan 0.000 0.483 9 S N -0.488 115.297 115.700 0.141 0.000 2.593 9 S HA 0.340 4.811 4.470 0.001 0.000 0.303 9 S C 1.423 176.152 174.600 0.214 0.000 1.267 9 S CA 1.528 59.860 58.200 0.220 0.000 1.047 9 S CB 0.278 63.584 63.200 0.177 0.000 0.777 9 S HN 2.227 nan 8.310 nan 0.000 0.498 10 G N 2.565 111.572 108.800 0.346 0.000 2.561 10 G HA2 -0.198 3.763 3.960 0.001 0.000 0.203 10 G HA3 -0.198 3.763 3.960 0.001 0.000 0.203 10 G C -0.108 174.892 174.900 0.167 0.000 1.101 10 G CA -0.021 45.155 45.100 0.126 0.000 0.711 10 G HN 0.715 nan 8.290 nan 0.000 0.511 11 D N 3.054 123.562 120.400 0.180 0.000 2.368 11 D HA 0.303 4.944 4.640 0.001 0.000 0.268 11 D C -0.498 175.912 176.300 0.184 0.000 1.298 11 D CA -1.028 53.050 54.000 0.130 0.000 0.938 11 D CB 1.184 42.034 40.800 0.084 0.000 1.101 11 D HN 0.127 nan 8.370 nan 0.000 0.509 12 P HA -0.239 nan 4.420 nan 0.000 0.219 12 P C 1.589 178.960 177.300 0.118 0.000 1.151 12 P CA 0.544 63.742 63.100 0.165 0.000 0.850 12 P CB 0.244 31.993 31.700 0.082 0.000 0.784 13 V N -1.237 118.716 119.914 0.066 0.000 2.453 13 V HA -0.240 3.881 4.120 0.001 0.000 0.252 13 V C 1.891 177.979 176.094 -0.011 0.000 1.068 13 V CA 1.894 64.211 62.300 0.028 0.000 1.070 13 V CB -0.866 30.970 31.823 0.021 0.000 0.664 13 V HN 0.006 nan 8.190 nan 0.000 0.461 14 L N -0.588 120.585 121.223 -0.083 0.000 2.418 14 L HA 0.083 4.424 4.340 0.001 0.000 0.218 14 L C 1.608 178.236 176.870 -0.403 0.000 1.125 14 L CA 1.214 55.902 54.840 -0.254 0.000 0.835 14 L CB -0.494 41.319 42.059 -0.409 0.000 0.953 14 L HN 0.467 nan 8.230 nan 0.000 0.454 15 H N -1.292 117.787 119.070 0.015 0.000 2.469 15 H HA 0.395 4.952 4.556 0.002 0.000 0.286 15 H C -0.470 174.855 175.328 -0.006 0.000 1.106 15 H CA -0.257 55.787 56.048 -0.007 0.000 1.055 15 H CB 0.103 29.855 29.762 -0.017 0.000 1.618 15 H HN 0.239 nan 8.280 nan 0.000 0.559 16 E N 0.798 121.034 120.200 0.060 0.000 2.340 16 E HA 0.207 4.558 4.350 0.001 0.000 0.273 16 E C -0.703 175.911 176.600 0.022 0.000 0.891 16 E CA -1.121 55.305 56.400 0.043 0.000 0.757 16 E CB 2.502 32.228 29.700 0.043 0.000 1.231 16 E HN 0.101 nan 8.360 nan 0.000 0.439 17 K N 1.561 121.972 120.400 0.019 0.000 2.447 17 K HA 0.213 4.534 4.320 0.001 0.000 0.281 17 K C -0.479 176.130 176.600 0.016 0.000 1.031 17 K CA -0.036 56.260 56.287 0.015 0.000 1.019 17 K CB 0.443 32.951 32.500 0.013 0.000 0.918 17 K HN 0.558 nan 8.250 nan 0.000 0.476 18 A N 4.802 127.633 122.820 0.018 0.000 2.322 18 A HA 0.281 4.602 4.320 0.001 0.000 0.269 18 A C -0.464 177.130 177.584 0.017 0.000 1.094 18 A CA -0.590 51.458 52.037 0.018 0.000 0.807 18 A CB 0.372 19.384 19.000 0.021 0.000 1.047 18 A HN 0.907 nan 8.150 nan 0.000 0.487 19 R N 1.638 122.146 120.500 0.013 0.000 2.459 19 R HA 0.376 4.717 4.340 0.001 0.000 0.281 19 R C -0.656 175.651 176.300 0.011 0.000 1.050 19 R CA -0.532 55.575 56.100 0.011 0.000 1.055 19 R CB 0.765 31.069 30.300 0.007 0.000 1.045 19 R HN 0.720 nan 8.270 nan 0.000 0.495 20 E N 1.067 121.274 120.200 0.012 0.000 2.398 20 E HA 0.036 4.387 4.350 0.001 0.000 0.263 20 E C -0.322 176.275 176.600 -0.005 0.000 1.046 20 E CA -0.270 56.137 56.400 0.012 0.000 0.908 20 E CB 1.369 31.080 29.700 0.018 0.000 0.963 20 E HN 0.277 nan 8.360 nan 0.000 0.431 21 V N 2.170 122.075 119.914 -0.015 0.000 2.567 21 V HA 0.051 4.171 4.120 0.001 0.000 0.289 21 V C -0.385 175.664 176.094 -0.074 0.000 1.049 21 V CA -0.424 61.852 62.300 -0.039 0.000 0.969 21 V CB 1.706 33.505 31.823 -0.042 0.000 0.995 21 V HN 0.666 nan 8.190 nan 0.000 0.471 22 D N 7.040 127.395 120.400 -0.075 0.000 2.383 22 D HA 0.319 4.960 4.640 0.001 0.000 0.252 22 D C -2.538 173.658 176.300 -0.172 0.000 1.166 22 D CA -1.146 52.795 54.000 -0.098 0.000 0.879 22 D CB 1.236 41.997 40.800 -0.065 0.000 1.164 22 D HN 0.433 nan 8.370 nan 0.000 0.462 23 P HA 0.172 nan 4.420 nan 0.000 0.268 23 P C 0.762 177.927 177.300 -0.224 0.000 1.205 23 P CA 0.410 63.248 63.100 -0.435 0.000 0.771 23 P CB 1.095 32.475 31.700 -0.533 0.000 0.858 24 G N 2.524 111.208 108.800 -0.193 0.000 3.079 24 G HA2 -0.284 3.677 3.960 0.001 0.000 0.214 24 G HA3 -0.284 3.677 3.960 0.001 0.000 0.214 24 G C 1.199 176.052 174.900 -0.078 0.000 1.335 24 G CA -0.145 44.897 45.100 -0.097 0.000 0.822 24 G HN 0.485 nan 8.290 nan 0.000 0.545 25 E N 1.133 121.284 120.200 -0.083 0.000 2.396 25 E HA -0.017 4.334 4.350 0.001 0.000 0.200 25 E C 2.546 179.110 176.600 -0.060 0.000 1.023 25 E CA 1.023 57.387 56.400 -0.060 0.000 0.857 25 E CB -0.123 29.544 29.700 -0.056 0.000 0.775 25 E HN 0.751 nan 8.360 nan 0.000 0.525 26 I N 0.223 120.742 120.570 -0.086 0.000 2.163 26 I HA -0.203 3.968 4.170 0.001 0.000 0.243 26 I C 2.455 178.550 176.117 -0.037 0.000 1.085 26 I CA 1.392 62.649 61.300 -0.071 0.000 1.347 26 I CB -0.627 37.312 38.000 -0.102 0.000 1.044 26 I HN 0.095 nan 8.210 nan 0.000 0.408 27 G N 0.083 108.863 108.800 -0.033 0.000 2.471 27 G HA2 -0.181 3.780 3.960 0.001 0.000 0.219 27 G HA3 -0.181 3.780 3.960 0.001 0.000 0.219 27 G C 0.977 175.868 174.900 -0.014 0.000 1.125 27 G CA 0.301 45.391 45.100 -0.016 0.000 0.775 27 G HN 0.360 nan 8.290 nan 0.000 0.548 28 S N -0.269 115.420 115.700 -0.019 0.000 2.549 28 S HA 0.279 4.750 4.470 0.001 0.000 0.278 28 S C 1.839 176.433 174.600 -0.010 0.000 1.344 28 S CA 0.930 59.121 58.200 -0.015 0.000 1.025 28 S CB 0.626 63.815 63.200 -0.018 0.000 0.851 28 S HN 0.648 nan 8.310 nan 0.000 0.530 29 E N 3.954 124.150 120.200 -0.007 0.000 2.017 29 E HA -0.170 4.181 4.350 0.001 0.000 0.193 29 E C 1.980 178.578 176.600 -0.003 0.000 0.997 29 E CA 1.900 58.298 56.400 -0.004 0.000 0.804 29 E CB -0.834 28.864 29.700 -0.003 0.000 0.757 29 E HN 0.854 nan 8.360 nan 0.000 0.448 30 R N -0.299 120.198 120.500 -0.004 0.000 2.143 30 R HA -0.124 4.217 4.340 0.001 0.000 0.239 30 R C 2.632 178.930 176.300 -0.004 0.000 1.126 30 R CA 2.025 58.123 56.100 -0.004 0.000 0.927 30 R CB -0.769 29.528 30.300 -0.005 0.000 0.860 30 R HN 0.477 nan 8.270 nan 0.000 0.433 31 I N 0.715 121.281 120.570 -0.007 0.000 2.264 31 I HA -0.269 3.902 4.170 0.001 0.000 0.248 31 I C 2.308 178.423 176.117 -0.003 0.000 1.111 31 I CA 1.157 62.452 61.300 -0.008 0.000 1.382 31 I CB -0.218 37.772 38.000 -0.017 0.000 1.060 31 I HN 0.228 nan 8.210 nan 0.000 0.418 32 Q N 0.679 120.478 119.800 -0.002 0.000 2.378 32 Q HA -0.098 4.243 4.340 0.001 0.000 0.205 32 Q C 2.447 178.449 176.000 0.004 0.000 0.954 32 Q CA 1.299 57.103 55.803 0.002 0.000 0.901 32 Q CB -0.196 28.543 28.738 0.002 0.000 0.981 32 Q HN 0.611 nan 8.270 nan 0.000 0.483 33 K N 1.171 121.573 120.400 0.003 0.000 2.007 33 K HA -0.029 4.292 4.320 0.001 0.000 0.206 33 K C 1.930 178.534 176.600 0.005 0.000 1.047 33 K CA 1.102 57.391 56.287 0.004 0.000 0.937 33 K CB -0.900 31.601 32.500 0.002 0.000 0.718 33 K HN 0.180 nan 8.250 nan 0.000 0.438 34 I N 0.742 121.315 120.570 0.005 0.000 2.151 34 I HA -0.277 3.894 4.170 0.001 0.000 0.243 34 I C 2.578 178.700 176.117 0.009 0.000 1.080 34 I CA 1.645 62.948 61.300 0.006 0.000 1.339 34 I CB -0.403 37.599 38.000 0.005 0.000 1.039 34 I HN 0.243 nan 8.210 nan 0.000 0.409 35 I N 0.546 121.122 120.570 0.011 0.000 2.248 35 I HA -0.327 3.844 4.170 0.001 0.000 0.248 35 I C 2.106 178.233 176.117 0.015 0.000 1.107 35 I CA 1.361 62.670 61.300 0.015 0.000 1.373 35 I CB -0.605 37.406 38.000 0.018 0.000 1.055 35 I HN 0.298 nan 8.210 nan 0.000 0.418 36 D N 1.020 121.427 120.400 0.012 0.000 2.097 36 D HA -0.159 4.481 4.640 0.001 0.000 0.197 36 D C 1.720 178.027 176.300 0.011 0.000 0.984 36 D CA 1.506 55.513 54.000 0.011 0.000 0.826 36 D CB -0.362 40.443 40.800 0.009 0.000 0.973 36 D HN 0.343 nan 8.370 nan 0.000 0.460 37 D N 0.467 120.872 120.400 0.010 0.000 2.103 37 D HA -0.154 4.487 4.640 0.001 0.000 0.190 37 D C 2.246 178.552 176.300 0.010 0.000 0.997 37 D CA 0.971 54.977 54.000 0.009 0.000 0.833 37 D CB -0.213 40.592 40.800 0.008 0.000 0.961 37 D HN 0.159 nan 8.370 nan 0.000 0.447 38 M N 0.025 119.631 119.600 0.010 0.000 2.110 38 M HA -0.204 4.277 4.480 0.001 0.000 0.257 38 M C 2.320 178.629 176.300 0.015 0.000 1.071 38 M CA 1.449 56.755 55.300 0.010 0.000 1.096 38 M CB -0.576 32.031 32.600 0.011 0.000 1.300 38 M HN 0.075 nan 8.290 nan 0.000 0.411 39 I N -0.050 120.531 120.570 0.019 0.000 2.194 39 I HA -0.354 3.817 4.170 0.001 0.000 0.246 39 I C 2.496 178.625 176.117 0.020 0.000 1.093 39 I CA 1.445 62.758 61.300 0.022 0.000 1.355 39 I CB -0.590 37.422 38.000 0.020 0.000 1.046 39 I HN 0.335 nan 8.210 nan 0.000 0.413 40 K N 0.465 120.875 120.400 0.016 0.000 2.002 40 K HA -0.121 4.200 4.320 0.001 0.000 0.209 40 K C 2.142 178.754 176.600 0.019 0.000 1.048 40 K CA 1.424 57.720 56.287 0.015 0.000 0.930 40 K CB -0.438 32.069 32.500 0.012 0.000 0.714 40 K HN 0.205 nan 8.250 nan 0.000 0.438 41 V N 2.254 122.178 119.914 0.017 0.000 2.295 41 V HA -0.268 3.853 4.120 0.001 0.000 0.246 41 V C 2.509 178.616 176.094 0.022 0.000 1.049 41 V CA 1.847 64.158 62.300 0.018 0.000 1.024 41 V CB -0.521 31.309 31.823 0.012 0.000 0.648 41 V HN 0.398 nan 8.190 nan 0.000 0.447 42 M N -0.306 119.308 119.600 0.023 0.000 2.267 42 M HA -0.219 4.262 4.480 0.001 0.000 0.263 42 M C 2.292 178.623 176.300 0.052 0.000 1.063 42 M CA 1.869 57.186 55.300 0.028 0.000 1.090 42 M CB -0.103 32.515 32.600 0.030 0.000 1.392 42 M HN 0.220 nan 8.290 nan 0.000 0.422 43 R N -0.598 119.934 120.500 0.054 0.000 2.156 43 R HA 0.019 4.360 4.340 0.001 0.000 0.207 43 R C 2.043 178.381 176.300 0.063 0.000 1.040 43 R CA 0.479 56.624 56.100 0.075 0.000 1.013 43 R CB -0.276 30.049 30.300 0.043 0.000 0.931 43 R HN 0.295 nan 8.270 nan 0.000 0.465 44 L N 0.980 122.227 121.223 0.041 0.000 2.017 44 L HA 0.044 4.385 4.340 0.001 0.000 0.208 44 L C 0.522 177.415 176.870 0.038 0.000 1.073 44 L CA 1.534 56.395 54.840 0.034 0.000 0.745 44 L CB -0.486 41.588 42.059 0.025 0.000 0.894 44 L HN 0.023 nan 8.230 nan 0.000 0.432 45 A N -0.400 122.442 122.820 0.036 0.000 2.305 45 A HA 0.633 4.954 4.320 0.001 0.000 0.322 45 A C -2.346 175.260 177.584 0.035 0.000 1.187 45 A CA -1.530 50.526 52.037 0.032 0.000 0.825 45 A CB 0.002 19.016 19.000 0.024 0.000 1.164 45 A HN 0.194 nan 8.150 nan 0.000 0.498 46 P HA 0.198 nan 4.420 nan 0.000 0.257 46 P C 0.200 177.443 177.300 -0.096 0.000 1.269 46 P CA 0.753 63.867 63.100 0.022 0.000 1.122 46 P CB 0.200 31.923 31.700 0.037 0.000 1.285 47 G N 1.069 109.817 108.800 -0.088 0.000 2.481 47 G HA2 0.452 4.413 3.960 0.001 0.000 0.315 47 G HA3 0.452 4.413 3.960 0.001 0.000 0.315 47 G C 0.568 175.377 174.900 -0.153 0.000 1.231 47 G CA -0.802 44.227 45.100 -0.119 0.000 0.968 47 G HN 0.224 nan 8.290 nan 0.000 0.482 48 V N -1.138 118.694 119.914 -0.136 0.000 3.621 48 V HA 0.651 4.772 4.120 0.001 0.000 0.285 48 V C 0.818 176.928 176.094 0.027 0.000 1.346 48 V CA 0.671 62.937 62.300 -0.056 0.000 1.104 48 V CB -0.147 31.673 31.823 -0.005 0.000 0.913 48 V HN 1.078 nan 8.190 nan 0.000 0.432 49 G N -0.257 108.549 108.800 0.010 0.000 2.660 49 G HA2 0.664 4.624 3.960 0.001 0.000 0.290 49 G HA3 0.664 4.624 3.960 0.001 0.000 0.290 49 G C -2.195 172.721 174.900 0.026 0.000 1.432 49 G CA -0.562 44.567 45.100 0.049 0.000 0.807 49 G HN 0.256 nan 8.290 nan 0.000 0.485 50 L N -0.232 121.006 121.223 0.026 0.000 2.735 50 L HA 0.684 5.024 4.340 0.001 0.000 0.258 50 L C -1.067 175.781 176.870 -0.037 0.000 0.920 50 L CA -0.397 54.425 54.840 -0.030 0.000 0.958 50 L CB 1.257 43.307 42.059 -0.015 0.000 1.499 50 L HN 1.286 nan 8.230 nan 0.000 0.441 51 A N 2.755 125.505 122.820 -0.116 0.000 2.350 51 A HA 0.785 5.106 4.320 0.001 0.000 0.324 51 A C 0.998 178.551 177.584 -0.050 0.000 1.118 51 A CA 0.174 52.174 52.037 -0.061 0.000 0.783 51 A CB 1.595 20.570 19.000 -0.043 0.000 1.236 51 A HN 1.291 nan 8.150 nan 0.000 0.457 52 A N 2.678 125.492 122.820 -0.010 0.000 1.909 52 A HA -0.135 4.186 4.320 0.001 0.000 0.221 52 A C -0.353 177.225 177.584 -0.009 0.000 1.223 52 A CA 2.610 54.644 52.037 -0.005 0.000 0.658 52 A CB -1.856 17.149 19.000 0.008 0.000 0.831 52 A HN 0.608 nan 8.150 nan 0.000 0.462 53 P HA -0.181 nan 4.420 nan 0.000 0.218 53 P C 1.298 178.589 177.300 -0.015 0.000 1.146 53 P CA 1.501 64.600 63.100 -0.001 0.000 0.813 53 P CB -0.165 31.544 31.700 0.015 0.000 0.778 54 Q N -0.743 119.028 119.800 -0.048 0.000 2.364 54 Q HA -0.095 4.246 4.340 0.001 0.000 0.209 54 Q C 1.657 177.645 176.000 -0.020 0.000 0.977 54 Q CA 0.922 56.693 55.803 -0.054 0.000 0.885 54 Q CB -0.411 28.251 28.738 -0.128 0.000 0.941 54 Q HN 0.450 nan 8.270 nan 0.000 0.464 55 I N -5.543 115.019 120.570 -0.014 0.000 3.974 55 I HA 0.454 4.625 4.170 0.001 0.000 0.334 55 I C 0.787 176.907 176.117 0.004 0.000 1.437 55 I CA 0.268 61.567 61.300 -0.001 0.000 1.113 55 I CB 0.570 38.570 38.000 -0.001 0.000 1.063 55 I HN 0.085 nan 8.210 nan 0.000 0.400 56 G N 1.614 110.417 108.800 0.004 0.000 2.141 56 G HA2 -0.195 3.766 3.960 0.001 0.000 0.231 56 G HA3 -0.195 3.766 3.960 0.001 0.000 0.231 56 G C 0.001 174.906 174.900 0.008 0.000 0.984 56 G CA 0.025 45.130 45.100 0.009 0.000 0.660 56 G HN 0.281 nan 8.290 nan 0.000 0.525 57 V N 2.129 122.046 119.914 0.006 0.000 2.333 57 V HA 0.400 4.521 4.120 0.001 0.000 0.274 57 V C -0.951 175.148 176.094 0.008 0.000 1.028 57 V CA -1.040 61.264 62.300 0.006 0.000 0.851 57 V CB 1.582 33.408 31.823 0.005 0.000 1.000 57 V HN 0.180 nan 8.190 nan 0.000 0.456 58 P HA 0.119 nan 4.420 nan 0.000 0.269 58 P C -0.280 177.027 177.300 0.011 0.000 1.601 58 P CA 0.365 63.472 63.100 0.012 0.000 0.831 58 P CB 0.097 31.805 31.700 0.012 0.000 1.688 59 L N -0.051 121.179 121.223 0.011 0.000 2.322 59 L HA 0.454 4.795 4.340 0.001 0.000 0.269 59 L C 1.088 177.969 176.870 0.018 0.000 1.012 59 L CA -1.188 53.658 54.840 0.011 0.000 0.815 59 L CB 1.943 44.006 42.059 0.006 0.000 1.295 59 L HN -0.159 nan 8.230 nan 0.000 0.438 60 R N 2.481 122.994 120.500 0.022 0.000 2.593 60 R HA 0.526 4.867 4.340 0.001 0.000 0.282 60 R C -1.032 175.290 176.300 0.037 0.000 1.300 60 R CA 0.014 56.133 56.100 0.032 0.000 1.221 60 R CB -0.135 30.187 30.300 0.037 0.000 1.157 60 R HN 0.438 nan 8.270 nan 0.000 0.555 61 I N 4.300 124.890 120.570 0.035 0.000 2.571 61 I HA 0.409 4.580 4.170 0.001 0.000 0.289 61 I C -0.226 175.914 176.117 0.039 0.000 1.115 61 I CA -0.981 60.341 61.300 0.038 0.000 1.045 61 I CB 2.092 40.108 38.000 0.027 0.000 1.238 61 I HN 0.367 nan 8.210 nan 0.000 0.424 62 I N 4.558 125.157 120.570 0.049 0.000 2.689 62 I HA 0.874 5.045 4.170 0.001 0.000 0.299 62 I C -0.962 175.191 176.117 0.060 0.000 1.059 62 I CA -1.015 60.317 61.300 0.053 0.000 1.055 62 I CB 2.341 40.381 38.000 0.067 0.000 1.243 62 I HN 0.348 nan 8.210 nan 0.000 0.425 63 V N 4.401 124.352 119.914 0.061 0.000 2.638 63 V HA 0.802 4.923 4.120 0.001 0.000 0.306 63 V C -0.714 175.437 176.094 0.095 0.000 1.052 63 V CA -0.538 61.806 62.300 0.072 0.000 0.885 63 V CB 1.433 33.288 31.823 0.052 0.000 0.999 63 V HN 0.938 nan 8.190 nan 0.000 0.424 64 L N 1.456 122.764 121.223 0.142 0.000 2.376 64 L HA 1.023 5.364 4.340 0.001 0.000 0.258 64 L C -0.697 176.284 176.870 0.185 0.000 1.013 64 L CA -0.659 54.305 54.840 0.205 0.000 0.822 64 L CB 2.256 44.508 42.059 0.321 0.000 1.388 64 L HN 1.057 nan 8.230 nan 0.000 0.413 65 E N 0.507 120.702 120.200 -0.008 0.000 2.649 65 E HA 0.223 4.574 4.350 0.001 0.000 0.308 65 E C -2.272 173.983 176.600 -0.574 0.000 1.017 65 E CA -0.582 55.574 56.400 -0.407 0.000 0.848 65 E CB 2.079 31.701 29.700 -0.131 0.000 1.240 65 E HN 0.746 nan 8.360 nan 0.000 0.421 66 D N 3.281 123.027 120.400 -1.091 0.000 2.462 66 D HA 0.281 4.922 4.640 0.001 0.000 0.245 66 D C -0.889 175.299 176.300 -0.187 0.000 1.122 66 D CA -0.125 53.611 54.000 -0.440 0.000 0.864 66 D CB 1.765 42.336 40.800 -0.383 0.000 1.098 66 D HN 0.450 nan 8.370 nan 0.000 0.541 67 T N 1.407 115.903 114.554 -0.095 0.000 2.907 67 T HA 0.147 4.498 4.350 0.001 0.000 0.298 67 T C 1.389 176.004 174.700 -0.141 0.000 1.017 67 T CA -0.510 61.451 62.100 -0.232 0.000 1.118 67 T CB 1.686 70.201 68.868 -0.588 0.000 0.948 67 T HN 0.205 nan 8.240 nan 0.000 0.531 68 K N 0.426 120.705 120.400 -0.201 0.000 2.574 68 K HA -0.049 4.271 4.320 0.001 0.000 0.193 68 K C 1.962 178.417 176.600 -0.243 0.000 1.035 68 K CA 0.582 56.696 56.287 -0.288 0.000 0.982 68 K CB 0.123 32.311 32.500 -0.519 0.000 0.795 68 K HN 0.704 nan 8.250 nan 0.000 0.491 69 E N -0.670 119.366 120.200 -0.274 0.000 2.127 69 E HA -0.062 4.289 4.350 0.001 0.000 0.191 69 E C 1.193 177.605 176.600 -0.313 0.000 0.964 69 E CA 0.248 56.448 56.400 -0.333 0.000 0.832 69 E CB 0.066 29.545 29.700 -0.367 0.000 0.790 69 E HN 0.333 nan 8.360 nan 0.000 0.465 70 Y N 1.210 121.379 120.300 -0.219 0.000 2.030 70 Y HA -0.303 4.248 4.550 0.002 0.000 0.274 70 Y C 2.507 178.320 175.900 -0.145 0.000 1.153 70 Y CA 1.157 59.162 58.100 -0.159 0.000 1.115 70 Y CB -0.184 38.223 38.460 -0.088 0.000 0.969 70 Y HN 0.070 nan 8.280 nan 0.000 0.488 71 I N 0.218 120.807 120.570 0.031 0.000 2.145 71 I HA -0.427 3.744 4.170 0.001 0.000 0.244 71 I C 2.659 178.744 176.117 -0.053 0.000 1.075 71 I CA 1.731 63.012 61.300 -0.033 0.000 1.332 71 I CB -0.829 37.152 38.000 -0.032 0.000 1.033 71 I HN 0.325 nan 8.210 nan 0.000 0.410 72 S N 0.859 116.495 115.700 -0.106 0.000 2.389 72 S HA -0.260 4.211 4.470 0.001 0.000 0.231 72 S C 1.440 176.075 174.600 0.058 0.000 1.052 72 S CA 1.378 59.524 58.200 -0.090 0.000 1.053 72 S CB -0.893 62.183 63.200 -0.205 0.000 0.886 72 S HN 0.423 nan 8.310 nan 0.000 0.456 73 Y N 3.137 123.421 120.300 -0.027 0.000 3.007 73 Y HA 0.733 5.284 4.550 0.002 0.000 0.390 73 Y C 0.736 176.608 175.900 -0.048 0.000 1.065 73 Y CA -1.054 57.029 58.100 -0.030 0.000 1.845 73 Y CB -1.424 37.028 38.460 -0.013 0.000 1.828 73 Y HN 0.553 nan 8.280 nan 0.000 0.458 74 A N -0.299 122.567 122.820 0.076 0.000 2.606 74 A HA 0.710 5.031 4.320 0.001 0.000 0.293 74 A C -2.951 174.618 177.584 -0.026 0.000 1.082 74 A CA -1.841 50.193 52.037 -0.006 0.000 0.685 74 A CB 0.924 19.884 19.000 -0.067 0.000 1.284 74 A HN 0.024 nan 8.150 nan 0.000 0.408 75 P HA 0.305 nan 4.420 nan 0.000 0.262 75 P C 1.081 178.353 177.300 -0.046 0.000 1.199 75 P CA 0.782 63.861 63.100 -0.034 0.000 0.763 75 P CB 0.726 32.408 31.700 -0.031 0.000 0.790 76 K N 3.012 123.392 120.400 -0.033 0.000 2.103 76 K HA -0.207 4.114 4.320 0.001 0.000 0.207 76 K C 2.087 178.666 176.600 -0.036 0.000 1.048 76 K CA 2.396 58.661 56.287 -0.037 0.000 0.930 76 K CB -1.784 30.703 32.500 -0.022 0.000 0.716 76 K HN 0.563 nan 8.250 nan 0.000 0.444 77 E N 1.008 121.195 120.200 -0.022 0.000 2.085 77 E HA -0.252 4.099 4.350 0.001 0.000 0.194 77 E C 1.947 178.537 176.600 -0.018 0.000 0.994 77 E CA 1.781 58.175 56.400 -0.009 0.000 0.801 77 E CB -0.541 29.161 29.700 0.004 0.000 0.743 77 E HN 0.905 nan 8.360 nan 0.000 0.453 78 E N -0.495 119.681 120.200 -0.040 0.000 2.028 78 E HA -0.068 4.283 4.350 0.001 0.000 0.190 78 E C 2.225 178.718 176.600 -0.178 0.000 0.984 78 E CA 0.865 57.220 56.400 -0.074 0.000 0.800 78 E CB -0.219 29.433 29.700 -0.080 0.000 0.758 78 E HN 0.529 nan 8.360 nan 0.000 0.448 79 I N 1.131 121.588 120.570 -0.189 0.000 2.399 79 I HA -0.272 3.899 4.170 0.001 0.000 0.254 79 I C 2.338 178.352 176.117 -0.172 0.000 1.146 79 I CA 0.444 61.603 61.300 -0.235 0.000 1.412 79 I CB -0.126 37.779 38.000 -0.159 0.000 1.076 79 I HN 0.300 nan 8.210 nan 0.000 0.432 80 L N 0.745 121.907 121.223 -0.103 0.000 1.961 80 L HA -0.112 4.229 4.340 0.001 0.000 0.209 80 L C 2.650 179.492 176.870 -0.048 0.000 1.075 80 L CA 2.208 57.018 54.840 -0.051 0.000 0.749 80 L CB -0.929 41.121 42.059 -0.015 0.000 0.890 80 L HN 0.157 nan 8.230 nan 0.000 0.433 81 A N -0.647 122.160 122.820 -0.021 0.000 1.915 81 A HA -0.337 3.984 4.320 0.001 0.000 0.220 81 A C 2.040 179.601 177.584 -0.037 0.000 1.198 81 A CA 2.386 54.461 52.037 0.064 0.000 0.647 81 A CB -0.986 18.122 19.000 0.179 0.000 0.825 81 A HN 0.783 nan 8.150 nan 0.000 0.456 82 Q N -0.744 118.819 119.800 -0.394 0.000 2.444 82 Q HA 0.104 4.445 4.340 0.001 0.000 0.206 82 Q C -0.556 175.331 176.000 -0.189 0.000 0.948 82 Q CA 0.410 55.807 55.803 -0.676 0.000 0.946 82 Q CB -0.109 27.999 28.738 -1.050 0.000 1.027 82 Q HN 0.734 nan 8.270 nan 0.000 0.513 83 E N 1.158 121.305 120.200 -0.089 0.000 2.328 83 E HA -0.242 4.108 4.350 0.001 0.000 0.233 83 E C -0.202 176.418 176.600 0.034 0.000 1.219 83 E CA 0.175 56.576 56.400 0.001 0.000 0.717 83 E CB -1.033 28.699 29.700 0.053 0.000 1.210 83 E HN 0.320 nan 8.360 nan 0.000 0.381 84 R N 1.753 122.223 120.500 -0.051 0.000 2.296 84 R HA 0.181 4.522 4.340 0.001 0.000 0.327 84 R C -0.249 176.089 176.300 0.063 0.000 1.137 84 R CA -0.236 55.865 56.100 0.002 0.000 1.020 84 R CB 0.336 30.435 30.300 -0.335 0.000 1.110 84 R HN 0.084 nan 8.270 nan 0.000 0.499 85 R N 2.886 123.479 120.500 0.156 0.000 2.540 85 R HA 0.247 4.587 4.340 0.001 0.000 0.287 85 R C -0.058 176.423 176.300 0.301 0.000 0.980 85 R CA -0.979 55.233 56.100 0.185 0.000 0.966 85 R CB 0.926 31.299 30.300 0.120 0.000 1.106 85 R HN 0.582 nan 8.270 nan 0.000 0.480 86 H N 1.390 120.558 119.070 0.164 0.000 2.615 86 H HA 0.313 4.870 4.556 0.001 0.000 0.363 86 H C -0.633 174.861 175.328 0.276 0.000 1.148 86 H CA -0.536 55.601 56.048 0.149 0.000 1.401 86 H CB 0.651 30.419 29.762 0.011 0.000 1.461 86 H HN 0.559 nan 8.280 nan 0.000 0.588 87 F N -0.870 119.022 119.950 -0.096 0.000 2.645 87 F HA 0.358 4.885 4.527 0.001 0.000 0.310 87 F C -1.028 174.764 175.800 -0.013 0.000 1.102 87 F CA -1.437 56.480 58.000 -0.138 0.000 0.952 87 F CB 0.816 39.775 39.000 -0.068 0.000 1.326 87 F HN 0.318 nan 8.300 nan 0.000 0.456 88 D N 1.963 122.418 120.400 0.091 0.000 2.360 88 D HA 0.225 4.865 4.640 0.001 0.000 0.242 88 D C 0.116 176.447 176.300 0.052 0.000 1.184 88 D CA -0.365 53.653 54.000 0.030 0.000 0.930 88 D CB 1.119 41.949 40.800 0.051 0.000 1.161 88 D HN 0.723 nan 8.370 nan 0.000 0.447 89 L N 0.464 121.692 121.223 0.007 0.000 2.605 89 L HA 0.031 4.372 4.340 0.001 0.000 0.296 89 L C -0.246 176.684 176.870 0.101 0.000 1.255 89 L CA 0.877 55.737 54.840 0.035 0.000 0.879 89 L CB -0.072 42.000 42.059 0.020 0.000 1.124 89 L HN 0.473 nan 8.230 nan 0.000 0.507 90 M N 4.775 124.454 119.600 0.132 0.000 2.378 90 M HA 0.599 5.080 4.480 0.001 0.000 0.289 90 M C -1.893 174.469 176.300 0.104 0.000 1.136 90 M CA -0.646 54.735 55.300 0.135 0.000 0.917 90 M CB 1.896 34.618 32.600 0.203 0.000 1.669 90 M HN 0.372 nan 8.290 nan 0.000 0.461 91 V N 5.428 125.389 119.914 0.079 0.000 2.588 91 V HA 0.622 4.743 4.120 0.001 0.000 0.304 91 V C -0.774 175.361 176.094 0.068 0.000 1.042 91 V CA -0.474 61.867 62.300 0.068 0.000 0.877 91 V CB 2.161 34.017 31.823 0.056 0.000 0.996 91 V HN 0.930 nan 8.190 nan 0.000 0.425 92 M N 5.255 124.896 119.600 0.068 0.000 2.213 92 M HA 0.539 5.020 4.480 0.001 0.000 0.286 92 M C -0.887 175.462 176.300 0.081 0.000 1.008 92 M CA -0.732 54.612 55.300 0.074 0.000 0.937 92 M CB 2.240 34.876 32.600 0.059 0.000 1.600 92 M HN 0.562 nan 8.290 nan 0.000 0.450 93 V N 0.792 120.773 119.914 0.111 0.000 2.532 93 V HA 0.599 4.720 4.120 0.001 0.000 0.295 93 V C 0.304 176.489 176.094 0.152 0.000 1.041 93 V CA -0.683 61.679 62.300 0.103 0.000 0.926 93 V CB 1.445 33.310 31.823 0.069 0.000 0.992 93 V HN 1.003 nan 8.190 nan 0.000 0.457 94 N N 0.901 119.666 118.700 0.108 0.000 2.727 94 N HA -0.121 4.620 4.740 0.001 0.000 0.249 94 N C -2.197 173.382 175.510 0.115 0.000 1.048 94 N CA 1.283 54.406 53.050 0.122 0.000 0.714 94 N CB -1.494 37.103 38.487 0.182 0.000 0.959 94 N HN 0.886 nan 8.380 nan 0.000 0.544 95 P HA 0.204 nan 4.420 nan 0.000 0.272 95 P C -0.404 176.916 177.300 0.034 0.000 1.230 95 P CA -0.142 62.988 63.100 0.050 0.000 0.788 95 P CB 1.176 32.903 31.700 0.044 0.000 0.949 96 V N 3.397 123.319 119.914 0.013 0.000 2.488 96 V HA 0.280 4.401 4.120 0.001 0.000 0.293 96 V C 0.152 176.240 176.094 -0.009 0.000 1.027 96 V CA -0.602 61.700 62.300 0.004 0.000 0.862 96 V CB 1.536 33.357 31.823 -0.003 0.000 1.008 96 V HN 0.487 nan 8.190 nan 0.000 0.428 97 L N 4.827 126.048 121.223 -0.004 0.000 2.343 97 L HA 0.946 5.286 4.340 0.001 0.000 0.275 97 L C 0.004 176.856 176.870 -0.030 0.000 1.056 97 L CA -0.007 54.825 54.840 -0.013 0.000 0.804 97 L CB 1.272 43.334 42.059 0.006 0.000 1.203 97 L HN 0.724 nan 8.230 nan 0.000 0.440 98 K N 4.318 124.683 120.400 -0.058 0.000 2.550 98 K HA 0.407 4.728 4.320 0.001 0.000 0.252 98 K C -0.878 175.623 176.600 -0.164 0.000 0.943 98 K CA -0.685 55.540 56.287 -0.103 0.000 0.806 98 K CB 1.320 33.766 32.500 -0.089 0.000 1.289 98 K HN 0.705 nan 8.250 nan 0.000 0.435 99 E N 1.965 121.974 120.200 -0.319 0.000 2.398 99 E HA 0.132 4.482 4.350 0.001 0.000 0.263 99 E C -0.285 176.151 176.600 -0.272 0.000 1.046 99 E CA -0.295 55.841 56.400 -0.440 0.000 0.908 99 E CB 1.074 30.077 29.700 -1.161 0.000 0.963 99 E HN 0.630 nan 8.360 nan 0.000 0.431 100 R N 0.795 121.186 120.500 -0.182 0.000 2.300 100 R HA 0.076 4.417 4.340 0.001 0.000 0.199 100 R C 0.134 176.373 176.300 -0.103 0.000 0.920 100 R CA 0.553 56.584 56.100 -0.115 0.000 1.046 100 R CB 0.123 30.379 30.300 -0.073 0.000 0.984 100 R HN 0.770 nan 8.270 nan 0.000 0.493 101 S N -0.283 115.338 115.700 -0.131 0.000 2.622 101 S HA 0.002 4.472 4.470 0.001 0.000 0.275 101 S C -0.337 174.233 174.600 -0.050 0.000 1.112 101 S CA -1.041 57.114 58.200 -0.075 0.000 0.837 101 S CB 0.581 63.763 63.200 -0.031 0.000 1.082 101 S HN 0.193 nan 8.310 nan 0.000 0.456 102 N N 0.710 119.422 118.700 0.021 0.000 2.501 102 N HA -0.008 4.733 4.740 0.001 0.000 0.195 102 N C 0.023 175.633 175.510 0.166 0.000 1.213 102 N CA -0.078 53.071 53.050 0.164 0.000 0.864 102 N CB -0.340 38.223 38.487 0.127 0.000 0.999 102 N HN 0.676 nan 8.380 nan 0.000 0.454 103 K N 0.991 121.439 120.400 0.080 0.000 2.416 103 K HA 0.094 4.415 4.320 0.001 0.000 0.283 103 K C -0.302 176.323 176.600 0.042 0.000 1.037 103 K CA 0.331 56.601 56.287 -0.028 0.000 0.995 103 K CB 0.518 32.979 32.500 -0.065 0.000 0.938 103 K HN 0.149 nan 8.250 nan 0.000 0.475 104 K N 1.290 121.666 120.400 -0.039 0.000 2.395 104 K HA 0.703 5.024 4.320 0.001 0.000 0.245 104 K C -1.329 175.255 176.600 -0.027 0.000 1.017 104 K CA -1.033 55.235 56.287 -0.032 0.000 0.852 104 K CB 2.119 34.565 32.500 -0.090 0.000 1.311 104 K HN 0.571 nan 8.250 nan 0.000 0.452 105 A N 1.166 123.984 122.820 -0.003 0.000 2.515 105 A HA 0.699 5.020 4.320 0.001 0.000 0.296 105 A C -1.796 175.737 177.584 -0.085 0.000 1.094 105 A CA -0.712 51.341 52.037 0.028 0.000 0.718 105 A CB 1.299 20.474 19.000 0.292 0.000 1.307 105 A HN 0.592 nan 8.150 nan 0.000 0.408 106 L N 1.554 122.551 121.223 -0.378 0.000 2.372 106 L HA 0.769 5.110 4.340 0.001 0.000 0.274 106 L C -1.929 174.444 176.870 -0.828 0.000 0.988 106 L CA -0.307 54.274 54.840 -0.431 0.000 0.833 106 L CB 0.872 42.712 42.059 -0.365 0.000 1.236 106 L HN 0.817 nan 8.230 nan 0.000 0.410 107 F N 2.103 122.038 119.950 -0.025 0.000 2.715 107 F HA 0.424 4.952 4.527 0.001 0.000 0.318 107 F C -0.519 175.258 175.800 -0.039 0.000 1.141 107 F CA -0.603 57.424 58.000 0.044 0.000 0.950 107 F CB 1.521 40.734 39.000 0.354 0.000 1.374 107 F HN 0.098 nan 8.300 nan 0.000 0.477 108 F N 1.521 121.701 119.950 0.384 0.000 2.438 108 F HA 0.327 4.855 4.527 0.001 0.000 0.356 108 F C 0.350 176.269 175.800 0.198 0.000 1.099 108 F CA 0.129 58.260 58.000 0.219 0.000 1.185 108 F CB 0.614 39.708 39.000 0.157 0.000 1.115 108 F HN 0.293 nan 8.300 nan 0.000 0.526 109 E N 1.027 121.330 120.200 0.170 0.000 2.281 109 E HA 0.761 5.112 4.350 0.001 0.000 0.262 109 E C -0.524 175.893 176.600 -0.305 0.000 0.933 109 E CA -1.016 55.326 56.400 -0.097 0.000 0.809 109 E CB 2.260 31.815 29.700 -0.242 0.000 1.242 109 E HN 0.765 nan 8.360 nan 0.000 0.418 110 G N 0.143 108.721 108.800 -0.370 0.000 2.733 110 G HA2 0.447 4.408 3.960 0.001 0.000 0.297 110 G HA3 0.447 4.408 3.960 0.001 0.000 0.297 110 G C -1.645 173.175 174.900 -0.134 0.000 1.422 110 G CA -0.381 44.559 45.100 -0.267 0.000 0.942 110 G HN 0.580 nan 8.290 nan 0.000 0.510 111 C N 2.206 121.651 119.300 0.242 0.000 2.529 111 C HA 0.633 5.094 4.460 0.001 0.000 0.329 111 C C 1.585 176.758 174.990 0.304 0.000 1.194 111 C CA -0.777 58.501 59.018 0.434 0.000 1.779 111 C CB 0.550 28.782 27.740 0.821 0.000 2.322 111 C HN 0.716 nan 8.230 nan 0.000 0.500 112 L N 2.825 124.183 121.223 0.225 0.000 2.478 112 L HA 0.072 4.413 4.340 0.001 0.000 0.223 112 L C 1.976 178.941 176.870 0.157 0.000 1.140 112 L CA 0.741 55.666 54.840 0.142 0.000 0.842 112 L CB -0.298 41.805 42.059 0.074 0.000 0.953 112 L HN 0.722 nan 8.230 nan 0.000 0.452 113 S N -0.956 114.873 115.700 0.215 0.000 2.556 113 S HA 0.166 4.637 4.470 0.001 0.000 0.216 113 S C 0.558 175.286 174.600 0.213 0.000 0.970 113 S CA 0.001 58.312 58.200 0.186 0.000 0.912 113 S CB 0.579 63.889 63.200 0.182 0.000 0.790 113 S HN 0.096 nan 8.310 nan 0.000 0.504 114 V N 3.447 123.529 119.914 0.280 0.000 2.666 114 V HA 0.186 4.307 4.120 0.001 0.000 0.261 114 V C -0.815 175.501 176.094 0.370 0.000 0.892 114 V CA -1.022 61.472 62.300 0.325 0.000 0.937 114 V CB 0.722 32.756 31.823 0.352 0.000 1.063 114 V HN 0.395 nan 8.190 nan 0.000 0.494 115 D N 1.400 121.964 120.400 0.274 0.000 2.283 115 D HA 0.541 5.181 4.640 0.001 0.000 0.248 115 D C 1.063 177.457 176.300 0.157 0.000 1.072 115 D CA 0.454 54.572 54.000 0.195 0.000 0.929 115 D CB 2.130 42.998 40.800 0.114 0.000 1.182 115 D HN 0.628 nan 8.370 nan 0.000 0.433 116 G N 0.137 108.927 108.800 -0.016 0.000 2.194 116 G HA2 -0.182 3.779 3.960 0.001 0.000 0.236 116 G HA3 -0.182 3.779 3.960 0.001 0.000 0.236 116 G C -0.234 174.263 174.900 -0.672 0.000 0.987 116 G CA 0.013 44.920 45.100 -0.323 0.000 0.635 116 G HN 0.461 nan 8.290 nan 0.000 0.520 117 F N 0.406 120.346 119.950 -0.015 0.000 2.576 117 F HA 0.896 5.424 4.527 0.001 0.000 0.313 117 F C 0.391 176.166 175.800 -0.041 0.000 1.078 117 F CA -1.030 56.881 58.000 -0.148 0.000 0.921 117 F CB 1.817 40.654 39.000 -0.270 0.000 1.232 117 F HN -0.081 nan 8.300 nan 0.000 0.459 118 R N 1.357 121.898 120.500 0.068 0.000 2.867 118 R HA 0.943 5.284 4.340 0.001 0.000 0.268 118 R C -1.517 174.958 176.300 0.292 0.000 1.014 118 R CA -1.470 54.718 56.100 0.148 0.000 0.946 118 R CB 2.062 32.386 30.300 0.039 0.000 1.208 118 R HN 0.788 nan 8.270 nan 0.000 0.477 119 A N 0.164 123.282 122.820 0.498 0.000 2.582 119 A HA 0.629 4.950 4.320 0.001 0.000 0.297 119 A C -1.276 176.486 177.584 0.296 0.000 1.059 119 A CA -0.410 51.971 52.037 0.574 0.000 0.705 119 A CB 1.532 20.956 19.000 0.706 0.000 1.279 119 A HN 0.709 nan 8.150 nan 0.000 0.404 120 A N 1.125 123.880 122.820 -0.107 0.000 2.484 120 A HA 0.531 4.852 4.320 0.001 0.000 0.268 120 A C 0.406 177.919 177.584 -0.117 0.000 1.114 120 A CA 0.499 52.266 52.037 -0.450 0.000 0.780 120 A CB -0.645 17.925 19.000 -0.716 0.000 1.061 120 A HN 2.263 nan 8.150 nan 0.000 0.505 121 V N 1.211 121.085 119.914 -0.068 0.000 2.735 121 V HA 0.645 4.766 4.120 0.001 0.000 0.310 121 V C -0.342 175.717 176.094 -0.058 0.000 1.061 121 V CA -0.832 61.461 62.300 -0.013 0.000 0.913 121 V CB 1.716 33.581 31.823 0.070 0.000 1.005 121 V HN 0.913 nan 8.190 nan 0.000 0.428 122 E N 3.914 124.067 120.200 -0.079 0.000 2.283 122 E HA 0.526 4.877 4.350 0.001 0.000 0.278 122 E C -0.819 175.697 176.600 -0.141 0.000 1.027 122 E CA -0.741 55.590 56.400 -0.115 0.000 0.843 122 E CB 0.789 30.409 29.700 -0.134 0.000 1.062 122 E HN 0.694 nan 8.360 nan 0.000 0.401 123 R N 2.854 123.275 120.500 -0.132 0.000 2.808 123 R HA 0.270 4.611 4.340 0.001 0.000 0.272 123 R C -1.051 175.153 176.300 -0.159 0.000 0.995 123 R CA -0.888 55.120 56.100 -0.154 0.000 0.917 123 R CB 0.785 31.050 30.300 -0.059 0.000 1.217 123 R HN 0.559 nan 8.270 nan 0.000 0.471 124 Y N 1.029 121.322 120.300 -0.011 0.000 2.480 124 Y HA -0.057 4.494 4.550 0.002 0.000 0.338 124 Y C 1.684 177.578 175.900 -0.009 0.000 1.220 124 Y CA -0.177 57.913 58.100 -0.016 0.000 1.430 124 Y CB 0.701 39.148 38.460 -0.022 0.000 1.311 124 Y HN 0.299 nan 8.280 nan 0.000 0.575 125 L N 1.377 122.700 121.223 0.166 0.000 2.162 125 L HA 0.086 4.427 4.340 0.001 0.000 0.205 125 L C 0.147 177.059 176.870 0.069 0.000 1.086 125 L CA 1.597 56.496 54.840 0.098 0.000 0.778 125 L CB -0.470 41.627 42.059 0.063 0.000 0.928 125 L HN 0.684 nan 8.230 nan 0.000 0.446 126 E N -1.063 119.174 120.200 0.061 0.000 2.222 126 E HA 0.519 4.870 4.350 0.001 0.000 0.267 126 E C -1.300 175.291 176.600 -0.015 0.000 0.884 126 E CA -0.304 56.102 56.400 0.010 0.000 0.764 126 E CB 3.140 32.835 29.700 -0.009 0.000 1.169 126 E HN -0.138 nan 8.360 nan 0.000 0.413 127 V N 2.590 122.485 119.914 -0.032 0.000 3.120 127 V HA 0.497 4.618 4.120 0.001 0.000 0.303 127 V C -1.763 174.296 176.094 -0.059 0.000 1.238 127 V CA -0.736 61.532 62.300 -0.053 0.000 1.008 127 V CB 2.411 34.221 31.823 -0.021 0.000 1.064 127 V HN 0.438 nan 8.190 nan 0.000 0.434 128 V N 6.054 125.929 119.914 -0.065 0.000 2.588 128 V HA 0.805 4.926 4.120 0.001 0.000 0.304 128 V C -1.226 174.836 176.094 -0.053 0.000 1.042 128 V CA -0.144 62.120 62.300 -0.060 0.000 0.877 128 V CB 1.982 33.769 31.823 -0.061 0.000 0.996 128 V HN 0.795 nan 8.190 nan 0.000 0.425 129 V N 6.234 126.120 119.914 -0.048 0.000 2.444 129 V HA 0.584 4.705 4.120 0.001 0.000 0.294 129 V C 0.435 176.503 176.094 -0.043 0.000 1.022 129 V CA -0.042 62.235 62.300 -0.038 0.000 0.850 129 V CB 1.832 33.640 31.823 -0.025 0.000 0.992 129 V HN 1.053 nan 8.190 nan 0.000 0.426 130 T N 1.479 116.005 114.554 -0.047 0.000 2.880 130 T HA 0.974 5.324 4.350 0.001 0.000 0.279 130 T C 0.387 175.045 174.700 -0.070 0.000 0.990 130 T CA 0.180 62.236 62.100 -0.072 0.000 0.938 130 T CB 1.921 70.739 68.868 -0.083 0.000 1.206 130 T HN 1.674 nan 8.240 nan 0.000 0.573 131 G N -0.417 108.295 108.800 -0.145 0.000 2.247 131 G HA2 0.245 4.206 3.960 0.001 0.000 0.229 131 G HA3 0.245 4.206 3.960 0.001 0.000 0.229 131 G C -2.013 172.705 174.900 -0.304 0.000 1.345 131 G CA -0.919 44.105 45.100 -0.128 0.000 1.100 131 G HN 0.849 nan 8.290 nan 0.000 0.473 132 Y N 1.462 121.766 120.300 0.006 0.000 2.499 132 Y HA 0.542 5.093 4.550 0.001 0.000 0.347 132 Y C 0.254 176.160 175.900 0.010 0.000 0.987 132 Y CA -0.226 57.878 58.100 0.007 0.000 1.044 132 Y CB 1.952 40.416 38.460 0.007 0.000 1.245 132 Y HN 0.861 nan 8.280 nan 0.000 0.461 133 D N 0.165 120.664 120.400 0.165 0.000 2.398 133 D HA 0.135 4.775 4.640 0.001 0.000 0.247 133 D C 1.208 177.568 176.300 0.100 0.000 1.227 133 D CA -0.671 53.389 54.000 0.102 0.000 0.980 133 D CB 0.649 41.490 40.800 0.068 0.000 1.106 133 D HN 0.581 nan 8.370 nan 0.000 0.493 134 R N -0.818 119.723 120.500 0.068 0.000 2.154 134 R HA -0.263 4.078 4.340 0.001 0.000 0.248 134 R C 1.832 178.159 176.300 0.044 0.000 1.155 134 R CA 2.315 58.446 56.100 0.051 0.000 0.979 134 R CB -0.635 29.689 30.300 0.041 0.000 0.869 134 R HN 0.656 nan 8.270 nan 0.000 0.452 135 Q N -0.091 119.740 119.800 0.051 0.000 2.212 135 Q HA 0.242 4.583 4.340 0.001 0.000 0.213 135 Q C 0.972 177.006 176.000 0.056 0.000 0.874 135 Q CA 0.524 56.353 55.803 0.043 0.000 0.965 135 Q CB -0.008 28.752 28.738 0.037 0.000 1.074 135 Q HN 0.632 nan 8.270 nan 0.000 0.473 136 G N -1.741 107.107 108.800 0.079 0.000 2.160 136 G HA2 0.072 4.033 3.960 0.001 0.000 0.251 136 G HA3 0.072 4.033 3.960 0.001 0.000 0.251 136 G C 0.334 175.386 174.900 0.253 0.000 1.008 136 G CA 0.899 46.057 45.100 0.097 0.000 0.724 136 G HN 1.491 nan 8.290 nan 0.000 0.514 137 K N -0.096 120.443 120.400 0.232 0.000 2.206 137 K HA 0.865 5.186 4.320 0.001 0.000 0.264 137 K C 0.394 177.046 176.600 0.087 0.000 0.967 137 K CA -0.388 56.007 56.287 0.179 0.000 0.844 137 K CB 0.822 33.371 32.500 0.082 0.000 1.099 137 K HN 0.683 nan 8.250 nan 0.000 0.441 138 R N 1.644 122.105 120.500 -0.066 0.000 2.494 138 R HA 0.132 4.473 4.340 0.001 0.000 0.291 138 R C 0.165 176.363 176.300 -0.170 0.000 0.953 138 R CA 0.559 56.460 56.100 -0.331 0.000 1.098 138 R CB -1.013 29.123 30.300 -0.273 0.000 0.911 138 R HN 0.780 nan 8.270 nan 0.000 0.407 139 I N -1.049 119.413 120.570 -0.180 0.000 2.969 139 I HA 0.555 4.726 4.170 0.001 0.000 0.307 139 I C -0.865 175.195 176.117 -0.096 0.000 1.149 139 I CA -0.971 60.272 61.300 -0.094 0.000 1.008 139 I CB 2.652 40.626 38.000 -0.044 0.000 1.232 139 I HN 0.538 nan 8.210 nan 0.000 0.435 140 E N 3.245 123.404 120.200 -0.067 0.000 2.502 140 E HA 0.435 4.786 4.350 0.001 0.000 0.261 140 E C -1.809 174.761 176.600 -0.051 0.000 0.974 140 E CA -0.503 55.859 56.400 -0.063 0.000 0.795 140 E CB 2.042 31.704 29.700 -0.063 0.000 1.385 140 E HN 0.569 nan 8.360 nan 0.000 0.400 141 V N 4.253 124.138 119.914 -0.049 0.000 2.498 141 V HA 0.291 4.412 4.120 0.001 0.000 0.279 141 V C 0.214 176.272 176.094 -0.060 0.000 1.048 141 V CA -0.547 61.722 62.300 -0.052 0.000 0.967 141 V CB 1.218 33.010 31.823 -0.052 0.000 0.988 141 V HN 0.602 nan 8.190 nan 0.000 0.473 142 N N 3.113 121.775 118.700 -0.064 0.000 2.362 142 N HA 0.813 5.554 4.740 0.001 0.000 0.298 142 N C -0.494 174.966 175.510 -0.082 0.000 1.048 142 N CA -0.153 52.858 53.050 -0.065 0.000 0.858 142 N CB 2.443 40.898 38.487 -0.052 0.000 1.218 142 N HN 0.840 nan 8.380 nan 0.000 0.488 143 A N 0.742 123.511 122.820 -0.084 0.000 2.610 143 A HA 0.749 5.070 4.320 0.001 0.000 0.291 143 A C -0.901 176.641 177.584 -0.071 0.000 1.086 143 A CA -0.560 51.414 52.037 -0.106 0.000 0.677 143 A CB 1.220 20.114 19.000 -0.176 0.000 1.278 143 A HN 0.637 nan 8.150 nan 0.000 0.414 144 S N -0.798 114.865 115.700 -0.061 0.000 2.705 144 S HA 0.928 5.399 4.470 0.001 0.000 0.280 144 S C 0.573 175.178 174.600 0.008 0.000 1.174 144 S CA 0.374 58.565 58.200 -0.016 0.000 0.823 144 S CB 0.679 63.879 63.200 -0.001 0.000 1.162 144 S HN 2.877 nan 8.310 nan 0.000 0.487 145 G N 0.709 109.542 108.800 0.055 0.000 2.601 145 G HA2 -0.317 3.644 3.960 0.001 0.000 0.261 145 G HA3 -0.317 3.644 3.960 0.001 0.000 0.261 145 G C 0.606 175.598 174.900 0.155 0.000 1.289 145 G CA 0.317 45.485 45.100 0.113 0.000 0.920 145 G HN 1.077 nan 8.290 nan 0.000 0.571 146 W N 0.828 122.101 121.300 -0.044 0.000 2.331 146 W HA -0.181 4.480 4.660 0.001 0.000 0.291 146 W C 2.663 179.187 176.519 0.008 0.000 1.214 146 W CA 2.153 59.484 57.345 -0.023 0.000 1.228 146 W CB 0.004 29.458 29.460 -0.011 0.000 1.135 146 W HN 0.787 nan 8.180 nan 0.000 0.537 147 Q N 0.156 119.999 119.800 0.072 0.000 2.084 147 Q HA -0.179 4.162 4.340 0.001 0.000 0.202 147 Q C 2.387 178.279 176.000 -0.180 0.000 0.978 147 Q CA 2.153 57.842 55.803 -0.189 0.000 0.844 147 Q CB -0.439 27.992 28.738 -0.511 0.000 0.898 147 Q HN 0.147 nan 8.270 nan 0.000 0.426 148 A N 1.083 123.834 122.820 -0.116 0.000 1.933 148 A HA -0.237 4.084 4.320 0.001 0.000 0.218 148 A C 2.061 179.596 177.584 -0.083 0.000 1.175 148 A CA 1.606 53.596 52.037 -0.077 0.000 0.628 148 A CB -0.667 18.320 19.000 -0.023 0.000 0.814 148 A HN 0.461 nan 8.150 nan 0.000 0.444 149 R N 0.020 120.427 120.500 -0.154 0.000 2.080 149 R HA -0.126 4.215 4.340 0.001 0.000 0.236 149 R C 1.938 178.103 176.300 -0.224 0.000 1.137 149 R CA 2.079 58.028 56.100 -0.252 0.000 0.943 149 R CB -0.520 29.438 30.300 -0.571 0.000 0.846 149 R HN 0.524 nan 8.270 nan 0.000 0.431 150 I N 0.901 121.308 120.570 -0.271 0.000 2.163 150 I HA -0.334 3.837 4.170 0.001 0.000 0.243 150 I C 2.383 178.510 176.117 0.017 0.000 1.085 150 I CA 1.367 62.595 61.300 -0.121 0.000 1.347 150 I CB -0.424 37.562 38.000 -0.024 0.000 1.044 150 I HN 0.265 nan 8.210 nan 0.000 0.408 151 L N 0.169 121.386 121.223 -0.010 0.000 2.013 151 L HA -0.291 4.050 4.340 0.001 0.000 0.212 151 L C 2.780 179.678 176.870 0.047 0.000 1.073 151 L CA 1.686 56.538 54.840 0.020 0.000 0.753 151 L CB -0.624 41.423 42.059 -0.021 0.000 0.890 151 L HN 0.337 nan 8.230 nan 0.000 0.432 152 Q N -1.336 118.485 119.800 0.034 0.000 2.096 152 Q HA -0.279 4.062 4.340 0.001 0.000 0.204 152 Q C 2.074 178.114 176.000 0.066 0.000 0.982 152 Q CA 1.907 57.739 55.803 0.049 0.000 0.850 152 Q CB -0.300 28.463 28.738 0.043 0.000 0.901 152 Q HN 0.535 nan 8.270 nan 0.000 0.422 153 H N 0.898 119.963 119.070 -0.008 0.000 2.253 153 H HA -0.153 4.404 4.556 0.001 0.000 0.296 153 H C 1.935 177.357 175.328 0.157 0.000 1.074 153 H CA 2.016 58.087 56.048 0.039 0.000 1.263 153 H CB 0.231 30.004 29.762 0.020 0.000 1.363 153 H HN 0.139 nan 8.280 nan 0.000 0.489 154 E N -0.096 120.294 120.200 0.317 0.000 2.085 154 E HA -0.181 4.170 4.350 0.001 0.000 0.194 154 E C 2.726 179.427 176.600 0.168 0.000 0.994 154 E CA 1.143 57.707 56.400 0.274 0.000 0.801 154 E CB -1.073 28.731 29.700 0.174 0.000 0.743 154 E HN 0.510 nan 8.360 nan 0.000 0.453 155 C N 1.565 120.925 119.300 0.099 0.000 2.425 155 C HA -0.107 4.354 4.460 0.001 0.000 0.277 155 C C 2.224 177.231 174.990 0.029 0.000 1.280 155 C CA 0.568 59.622 59.018 0.060 0.000 1.744 155 C CB -0.783 26.983 27.740 0.043 0.000 1.989 155 C HN 0.403 nan 8.230 nan 0.000 0.491 156 D N -0.223 120.164 120.400 -0.022 0.000 2.123 156 D HA -0.138 4.503 4.640 0.001 0.000 0.196 156 D C 1.895 178.118 176.300 -0.129 0.000 0.992 156 D CA 1.264 55.202 54.000 -0.103 0.000 0.833 156 D CB -0.663 40.015 40.800 -0.203 0.000 0.954 156 D HN 0.609 nan 8.370 nan 0.000 0.455 157 H N 0.571 119.580 119.070 -0.101 0.000 2.319 157 H HA -0.076 4.481 4.556 0.001 0.000 0.297 157 H C 2.297 177.595 175.328 -0.051 0.000 1.097 157 H CA 0.758 56.754 56.048 -0.086 0.000 1.285 157 H CB -0.309 29.415 29.762 -0.063 0.000 1.368 157 H HN 0.199 nan 8.280 nan 0.000 0.495 158 L N 0.470 121.752 121.223 0.099 0.000 2.549 158 L HA -0.134 4.207 4.340 0.001 0.000 0.230 158 L C 0.884 177.770 176.870 0.026 0.000 1.162 158 L CA 0.769 55.642 54.840 0.056 0.000 0.834 158 L CB -0.125 41.965 42.059 0.051 0.000 0.947 158 L HN 0.125 nan 8.230 nan 0.000 0.452 159 D N -0.467 119.936 120.400 0.005 0.000 2.469 159 D HA 0.165 4.806 4.640 0.001 0.000 0.213 159 D C 1.325 177.617 176.300 -0.014 0.000 1.135 159 D CA 0.730 54.727 54.000 -0.004 0.000 0.834 159 D CB 1.052 41.847 40.800 -0.008 0.000 1.009 159 D HN 0.241 nan 8.370 nan 0.000 0.507 160 G N 1.679 110.461 108.800 -0.030 0.000 2.149 160 G HA2 -0.224 3.737 3.960 0.001 0.000 0.235 160 G HA3 -0.224 3.737 3.960 0.001 0.000 0.235 160 G C -0.161 174.702 174.900 -0.062 0.000 1.018 160 G CA -0.462 44.615 45.100 -0.038 0.000 0.728 160 G HN 0.171 nan 8.290 nan 0.000 0.508 161 N N 0.010 118.633 118.700 -0.129 0.000 2.354 161 N HA 0.654 5.394 4.740 0.001 0.000 0.287 161 N C -0.011 175.320 175.510 -0.299 0.000 1.016 161 N CA -0.360 52.599 53.050 -0.153 0.000 0.871 161 N CB 1.932 40.350 38.487 -0.115 0.000 1.299 161 N HN 0.251 nan 8.380 nan 0.000 0.482 162 L N 1.776 122.863 121.223 -0.228 0.000 2.330 162 L HA 0.366 4.707 4.340 0.001 0.000 0.271 162 L C 1.565 178.348 176.870 -0.144 0.000 1.013 162 L CA -1.007 53.677 54.840 -0.260 0.000 0.816 162 L CB 1.071 43.014 42.059 -0.193 0.000 1.287 162 L HN 0.635 nan 8.230 nan 0.000 0.435 163 Y N 1.103 121.339 120.300 -0.105 0.000 2.241 163 Y HA -0.195 4.356 4.550 0.002 0.000 0.286 163 Y C 1.942 177.860 175.900 0.029 0.000 1.166 163 Y CA 1.293 59.391 58.100 -0.003 0.000 1.203 163 Y CB -1.168 37.361 38.460 0.116 0.000 0.977 163 Y HN 0.377 nan 8.280 nan 0.000 0.529 164 V N -1.015 118.576 119.914 -0.538 0.000 2.439 164 V HA -0.296 3.824 4.120 0.001 0.000 0.253 164 V C 1.175 177.159 176.094 -0.184 0.000 1.074 164 V CA 2.262 64.328 62.300 -0.389 0.000 1.076 164 V CB -0.661 30.879 31.823 -0.473 0.000 0.664 164 V HN 0.479 nan 8.190 nan 0.000 0.461 165 D N 0.069 120.387 120.400 -0.136 0.000 2.325 165 D HA 0.144 4.784 4.640 0.001 0.000 0.225 165 D C 1.266 177.535 176.300 -0.051 0.000 1.096 165 D CA 0.350 54.295 54.000 -0.092 0.000 0.844 165 D CB 0.315 41.066 40.800 -0.082 0.000 0.925 165 D HN 0.620 nan 8.370 nan 0.000 0.513 166 K N 0.251 120.641 120.400 -0.017 0.000 2.520 166 K HA 0.189 4.510 4.320 0.001 0.000 0.206 166 K C 0.734 177.357 176.600 0.039 0.000 1.122 166 K CA -0.099 56.192 56.287 0.005 0.000 1.045 166 K CB 0.988 33.497 32.500 0.015 0.000 0.932 166 K HN 0.132 nan 8.250 nan 0.000 0.571 167 M N 0.025 119.665 119.600 0.067 0.000 2.247 167 M HA 0.293 4.774 4.480 0.001 0.000 0.326 167 M C 0.249 176.579 176.300 0.050 0.000 1.134 167 M CA -0.590 54.775 55.300 0.109 0.000 1.136 167 M CB 0.738 33.468 32.600 0.217 0.000 1.454 167 M HN -0.373 nan 8.290 nan 0.000 0.467 168 V N 2.495 122.433 119.914 0.040 0.000 2.508 168 V HA 0.207 4.328 4.120 0.001 0.000 0.281 168 V C -2.001 174.119 176.094 0.043 0.000 1.041 168 V CA -1.289 61.017 62.300 0.010 0.000 1.016 168 V CB 0.176 31.979 31.823 -0.034 0.000 0.984 168 V HN 0.721 nan 8.190 nan 0.000 0.478 169 P HA 0.037 nan 4.420 nan 0.000 0.263 169 P C 0.489 177.828 177.300 0.065 0.000 1.175 169 P CA 0.322 63.444 63.100 0.036 0.000 0.761 169 P CB 0.134 31.843 31.700 0.014 0.000 0.794 170 R N -0.409 120.148 120.500 0.095 0.000 3.954 170 R HA -0.178 4.163 4.340 0.001 0.000 0.422 170 R C 0.979 177.385 176.300 0.177 0.000 1.091 170 R CA 1.504 57.678 56.100 0.124 0.000 1.168 170 R CB -3.054 27.297 30.300 0.085 0.000 1.752 170 R HN 0.679 nan 8.270 nan 0.000 0.547 171 T N -2.891 111.792 114.554 0.216 0.000 3.037 171 T HA 0.134 4.485 4.350 0.001 0.000 0.251 171 T C 0.568 175.525 174.700 0.429 0.000 1.079 171 T CA -0.310 61.967 62.100 0.295 0.000 1.067 171 T CB 0.068 69.034 68.868 0.163 0.000 0.948 171 T HN 0.241 nan 8.240 nan 0.000 0.496 172 F N 4.160 124.246 119.950 0.227 0.000 2.629 172 F HA 0.278 4.806 4.527 0.001 0.000 0.369 172 F C 0.830 176.791 175.800 0.269 0.000 1.125 172 F CA 0.124 58.272 58.000 0.246 0.000 1.330 172 F CB 0.463 39.535 39.000 0.121 0.000 1.071 172 F HN 0.384 nan 8.300 nan 0.000 0.595 173 R N 2.111 122.486 120.500 -0.209 0.000 2.765 173 R HA 0.320 4.660 4.340 0.001 0.000 0.277 173 R C -1.580 174.673 176.300 -0.079 0.000 1.028 173 R CA -1.106 54.971 56.100 -0.039 0.000 0.860 173 R CB 0.450 30.743 30.300 -0.012 0.000 1.270 173 R HN 0.434 nan 8.270 nan 0.000 0.484 174 T N 1.156 115.642 114.554 -0.114 0.000 2.918 174 T HA 0.099 4.450 4.350 0.001 0.000 0.302 174 T C 1.682 176.207 174.700 -0.292 0.000 1.045 174 T CA -0.032 61.838 62.100 -0.383 0.000 1.114 174 T CB 1.342 70.036 68.868 -0.289 0.000 0.965 174 T HN 0.578 nan 8.240 nan 0.000 0.540 175 V N 0.465 120.188 119.914 -0.318 0.000 2.469 175 V HA -0.170 3.950 4.120 0.001 0.000 0.251 175 V C 1.740 177.720 176.094 -0.189 0.000 1.064 175 V CA 1.759 63.929 62.300 -0.217 0.000 1.066 175 V CB -0.551 31.166 31.823 -0.175 0.000 0.667 175 V HN 0.714 nan 8.190 nan 0.000 0.461 176 D N 1.395 121.685 120.400 -0.183 0.000 2.084 176 D HA -0.130 4.511 4.640 0.001 0.000 0.194 176 D C 1.646 177.869 176.300 -0.128 0.000 0.990 176 D CA 1.779 55.697 54.000 -0.137 0.000 0.826 176 D CB -0.513 40.216 40.800 -0.119 0.000 0.971 176 D HN 0.525 nan 8.370 nan 0.000 0.453 177 N N 1.093 119.716 118.700 -0.128 0.000 2.485 177 N HA -0.040 4.701 4.740 0.001 0.000 0.199 177 N C 1.659 177.077 175.510 -0.153 0.000 1.236 177 N CA -0.082 52.905 53.050 -0.104 0.000 0.852 177 N CB 0.153 38.603 38.487 -0.061 0.000 1.018 177 N HN 0.135 nan 8.380 nan 0.000 0.457 178 L N 1.274 122.367 121.223 -0.215 0.000 2.013 178 L HA -0.146 4.195 4.340 0.001 0.000 0.212 178 L C 1.114 177.778 176.870 -0.344 0.000 1.073 178 L CA 1.955 56.580 54.840 -0.359 0.000 0.753 178 L CB -0.402 41.457 42.059 -0.333 0.000 0.890 178 L HN 0.043 nan 8.230 nan 0.000 0.432 179 D N -0.450 119.835 120.400 -0.192 0.000 2.349 179 D HA 0.071 4.712 4.640 0.001 0.000 0.224 179 D C 0.917 177.180 176.300 -0.062 0.000 1.029 179 D CA 0.110 54.040 54.000 -0.117 0.000 0.879 179 D CB 0.041 40.795 40.800 -0.077 0.000 0.906 179 D HN 0.301 nan 8.370 nan 0.000 0.528 180 L N 1.625 122.810 121.223 -0.064 0.000 2.483 180 L HA 0.103 4.444 4.340 0.001 0.000 0.275 180 L C -1.714 175.166 176.870 0.015 0.000 1.220 180 L CA -1.386 53.443 54.840 -0.019 0.000 0.833 180 L CB -0.253 41.796 42.059 -0.016 0.000 1.102 180 L HN -0.239 nan 8.230 nan 0.000 0.490 181 P HA 0.023 nan 4.420 nan 0.000 0.270 181 P C -0.814 176.537 177.300 0.085 0.000 1.221 181 P CA -0.092 63.042 63.100 0.057 0.000 0.788 181 P CB 0.384 32.109 31.700 0.043 0.000 0.904 182 L N 0.727 122.011 121.223 0.102 0.000 2.326 182 L HA 0.446 4.787 4.340 0.001 0.000 0.278 182 L C 0.880 177.797 176.870 0.078 0.000 1.092 182 L CA -0.994 53.916 54.840 0.116 0.000 0.810 182 L CB 0.707 42.832 42.059 0.110 0.000 1.153 182 L HN 0.419 nan 8.230 nan 0.000 0.439 183 A N 2.683 125.550 122.820 0.079 0.000 2.492 183 A HA 0.094 4.415 4.320 0.001 0.000 0.236 183 A C 0.343 177.955 177.584 0.046 0.000 1.078 183 A CA -0.317 51.756 52.037 0.059 0.000 0.773 183 A CB 0.054 19.091 19.000 0.062 0.000 1.023 183 A HN 0.843 nan 8.150 nan 0.000 0.504 184 E N 0.548 120.769 120.200 0.035 0.000 2.376 184 E HA 0.401 4.752 4.350 0.001 0.000 0.266 184 E C 0.861 177.475 176.600 0.023 0.000 1.009 184 E CA 0.151 56.567 56.400 0.027 0.000 0.902 184 E CB 0.212 29.925 29.700 0.022 0.000 0.972 184 E HN 1.639 nan 8.360 nan 0.000 0.439 185 G N 2.865 111.675 108.800 0.017 0.000 2.339 185 G HA2 -0.283 3.677 3.960 0.001 0.000 0.209 185 G HA3 -0.283 3.677 3.960 0.001 0.000 0.209 185 G C 0.302 175.208 174.900 0.009 0.000 1.015 185 G CA -0.181 44.926 45.100 0.012 0.000 0.635 185 G HN 0.746 nan 8.290 nan 0.000 0.499 186 C N 3.485 122.795 119.300 0.016 0.000 2.665 186 C HA 0.483 4.944 4.460 0.001 0.000 0.416 186 C C -0.481 174.505 174.990 -0.006 0.000 1.305 186 C CA -0.396 58.628 59.018 0.010 0.000 1.903 186 C CB 0.291 28.047 27.740 0.028 0.000 2.704 186 C HN 0.517 nan 8.230 nan 0.000 0.629 187 P HA 0.369 nan 4.420 nan 0.000 0.272 187 P C -0.312 176.958 177.300 -0.049 0.000 1.254 187 P CA 0.021 63.096 63.100 -0.042 0.000 0.795 187 P CB 0.387 32.049 31.700 -0.064 0.000 1.022 188 K N 0.965 121.331 120.400 -0.056 0.000 2.156 188 K HA 0.377 4.698 4.320 0.001 0.000 0.271 188 K C -0.084 176.444 176.600 -0.120 0.000 0.995 188 K CA -0.659 55.594 56.287 -0.057 0.000 0.890 188 K CB -0.098 32.382 32.500 -0.032 0.000 1.073 188 K HN 0.434 nan 8.250 nan 0.000 0.454 189 L N 1.892 123.031 121.223 -0.139 0.000 2.426 189 L HA 0.590 4.931 4.340 0.001 0.000 0.271 189 L C 1.156 177.814 176.870 -0.354 0.000 1.169 189 L CA 0.864 55.525 54.840 -0.298 0.000 0.836 189 L CB 0.785 42.715 42.059 -0.215 0.000 1.112 189 L HN 1.186 nan 8.230 nan 0.000 0.465 190 G N 2.078 110.443 108.800 -0.725 0.000 2.298 190 G HA2 -0.077 3.884 3.960 0.001 0.000 0.309 190 G HA3 -0.077 3.884 3.960 0.001 0.000 0.309 190 G C -0.721 174.044 174.900 -0.226 0.000 1.279 190 G CA -0.286 44.539 45.100 -0.457 0.000 1.042 190 G HN 0.536 nan 8.290 nan 0.000 0.480 191 S N -0.481 115.230 115.700 0.019 0.000 2.414 191 S HA 0.758 5.229 4.470 0.001 0.000 0.267 191 S C 0.175 174.837 174.600 0.102 0.000 1.165 191 S CA 0.540 58.775 58.200 0.058 0.000 1.028 191 S CB 0.686 63.949 63.200 0.106 0.000 1.154 191 S HN 1.378 nan 8.310 nan 0.000 0.472 192 H N 0.000 119.081 119.070 0.019 0.000 2.539 192 H HA 0.000 4.557 4.556 0.001 0.000 0.296 192 H CA 0.000 56.054 56.048 0.009 0.000 1.023 192 H CB 0.000 29.766 29.762 0.006 0.000 1.292 192 H HN 0.000 nan 8.280 nan 0.000 0.496