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 1xs1_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRLCDRDIEA WLDEGRLSIN PRPPVERING ATVDVRLGNK FRTFRGHTAA DATA SEQUENCE FIDLSGPKDE VSAALDRVMS DEIVLDEGEA FYLHPGELAL AVTLESVTLP DATA SEQUENCE ADLVGWLDGR SSLARLGLMV HVTAHRIDPG WSGCIVLEFY NSGKLPLALR DATA SEQUENCE PGMLIGALSF EPLSGPAVRP YNRREDAKYR NQQGAVASRI DKD 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.617 32.600 0.029 0.000 1.302 2 R N 3.869 124.375 120.500 0.011 0.000 2.457 2 R HA 0.598 4.938 4.340 -0.001 0.000 0.284 2 R C -0.636 175.667 176.300 0.005 0.000 1.024 2 R CA -0.742 55.367 56.100 0.014 0.000 1.025 2 R CB 1.135 31.443 30.300 0.014 0.000 1.063 2 R HN 0.781 nan 8.270 nan 0.000 0.493 3 L N 3.187 124.403 121.223 -0.012 0.000 2.477 3 L HA 0.036 4.375 4.340 -0.001 0.000 0.272 3 L C 1.211 178.093 176.870 0.019 0.000 1.157 3 L CA -0.449 54.370 54.840 -0.035 0.000 0.889 3 L CB -0.016 41.952 42.059 -0.152 0.000 1.158 3 L HN 0.765 nan 8.230 nan 0.000 0.473 4 C N 1.150 120.466 119.300 0.027 0.000 2.758 4 C HA 0.064 4.524 4.460 -0.001 0.000 0.371 4 C C 1.750 176.767 174.990 0.044 0.000 1.342 4 C CA -0.287 58.753 59.018 0.036 0.000 2.257 4 C CB 0.427 28.189 27.740 0.036 0.000 2.621 4 C HN 0.947 nan 8.230 nan 0.000 0.730 5 D N 0.589 121.017 120.400 0.046 0.000 2.116 5 D HA -0.221 4.418 4.640 -0.001 0.000 0.193 5 D C 2.037 178.367 176.300 0.049 0.000 0.998 5 D CA 1.583 55.614 54.000 0.051 0.000 0.836 5 D CB -0.497 40.330 40.800 0.045 0.000 0.951 5 D HN 0.729 nan 8.370 nan 0.000 0.449 6 R N 0.253 120.782 120.500 0.048 0.000 2.115 6 R HA -0.096 4.243 4.340 -0.001 0.000 0.230 6 R C 1.078 177.423 176.300 0.075 0.000 1.111 6 R CA 1.273 57.405 56.100 0.053 0.000 0.976 6 R CB -0.102 30.225 30.300 0.046 0.000 0.870 6 R HN 0.236 nan 8.270 nan 0.000 0.445 7 D N 0.414 120.866 120.400 0.087 0.000 2.183 7 D HA -0.087 4.552 4.640 -0.001 0.000 0.203 7 D C 1.947 178.350 176.300 0.171 0.000 0.969 7 D CA 0.730 54.823 54.000 0.156 0.000 0.842 7 D CB -0.048 40.846 40.800 0.158 0.000 0.957 7 D HN 0.285 nan 8.370 nan 0.000 0.484 8 I N 1.305 121.904 120.570 0.048 0.000 2.151 8 I HA -0.282 3.887 4.170 -0.001 0.000 0.243 8 I C 2.210 178.350 176.117 0.038 0.000 1.080 8 I CA 1.315 62.601 61.300 -0.024 0.000 1.339 8 I CB -0.301 37.700 38.000 0.001 0.000 1.039 8 I HN -0.016 nan 8.210 nan 0.000 0.409 9 E N 0.909 121.144 120.200 0.058 0.000 2.110 9 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 9 E C 2.354 178.998 176.600 0.073 0.000 0.988 9 E CA 1.240 57.672 56.400 0.052 0.000 0.804 9 E CB -0.201 29.525 29.700 0.043 0.000 0.745 9 E HN 0.527 nan 8.360 nan 0.000 0.458 10 A N 0.489 123.376 122.820 0.112 0.000 1.933 10 A HA -0.181 4.138 4.320 -0.001 0.000 0.218 10 A C 1.599 179.242 177.584 0.098 0.000 1.175 10 A CA 1.205 53.303 52.037 0.102 0.000 0.628 10 A CB -0.789 18.291 19.000 0.133 0.000 0.814 10 A HN 0.336 nan 8.150 nan 0.000 0.444 11 W N -0.302 120.952 121.300 -0.076 0.000 2.476 11 W HA 0.120 4.779 4.660 -0.001 0.000 0.281 11 W C 2.030 178.485 176.519 -0.107 0.000 1.230 11 W CA 0.735 58.020 57.345 -0.100 0.000 1.287 11 W CB -0.497 28.873 29.460 -0.150 0.000 1.108 11 W HN 0.210 nan 8.180 nan 0.000 0.567 12 L N -0.317 120.969 121.223 0.105 0.000 2.044 12 L HA -0.186 4.153 4.340 -0.001 0.000 0.205 12 L C 2.064 178.941 176.870 0.012 0.000 1.075 12 L CA 1.230 56.088 54.840 0.030 0.000 0.747 12 L CB -0.798 41.264 42.059 0.005 0.000 0.903 12 L HN -0.163 nan 8.230 nan 0.000 0.435 13 D N -0.032 120.374 120.400 0.010 0.000 2.149 13 D HA -0.247 4.392 4.640 -0.001 0.000 0.198 13 D C 2.014 178.297 176.300 -0.029 0.000 0.990 13 D CA 1.481 55.476 54.000 -0.007 0.000 0.839 13 D CB -0.036 40.761 40.800 -0.005 0.000 0.948 13 D HN 0.488 nan 8.370 nan 0.000 0.460 14 E N 0.227 120.396 120.200 -0.052 0.000 2.107 14 E HA -0.061 4.288 4.350 -0.001 0.000 0.191 14 E C 0.917 177.474 176.600 -0.073 0.000 0.982 14 E CA 1.154 57.500 56.400 -0.090 0.000 0.809 14 E CB 0.010 29.603 29.700 -0.178 0.000 0.756 14 E HN 0.175 nan 8.360 nan 0.000 0.459 15 G N 1.041 109.813 108.800 -0.047 0.000 2.270 15 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.224 15 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.224 15 G C 0.472 175.352 174.900 -0.032 0.000 1.079 15 G CA 0.272 45.353 45.100 -0.031 0.000 0.807 15 G HN 0.132 nan 8.290 nan 0.000 0.492 16 R N -1.294 119.194 120.500 -0.020 0.000 2.225 16 R HA 0.394 4.733 4.340 -0.001 0.000 0.194 16 R C 0.981 177.335 176.300 0.090 0.000 0.949 16 R CA 0.220 56.327 56.100 0.012 0.000 1.088 16 R CB -0.199 30.069 30.300 -0.053 0.000 1.106 16 R HN 0.621 nan 8.270 nan 0.000 0.566 17 L N 1.575 122.874 121.223 0.126 0.000 2.275 17 L HA 0.512 4.851 4.340 -0.001 0.000 0.288 17 L C -0.506 176.374 176.870 0.016 0.000 1.046 17 L CA -0.232 54.653 54.840 0.075 0.000 0.805 17 L CB 1.390 43.477 42.059 0.046 0.000 1.193 17 L HN 0.226 nan 8.230 nan 0.000 0.426 18 S N 5.427 121.135 115.700 0.014 0.000 2.548 18 S HA 0.805 5.274 4.470 -0.001 0.000 0.286 18 S C -0.791 173.825 174.600 0.027 0.000 1.098 18 S CA -0.743 57.463 58.200 0.009 0.000 0.930 18 S CB 1.339 64.543 63.200 0.007 0.000 1.070 18 S HN 0.510 nan 8.310 nan 0.000 0.480 19 I N 2.815 123.401 120.570 0.027 0.000 2.468 19 I HA 0.396 4.566 4.170 -0.001 0.000 0.284 19 I C -0.863 175.275 176.117 0.035 0.000 1.038 19 I CA -0.555 60.775 61.300 0.051 0.000 1.083 19 I CB 1.853 39.897 38.000 0.073 0.000 1.223 19 I HN 0.668 nan 8.210 nan 0.000 0.443 20 N N 8.781 127.500 118.700 0.031 0.000 2.476 20 N HA 0.482 5.221 4.740 -0.001 0.000 0.257 20 N C -2.682 172.841 175.510 0.021 0.000 0.970 20 N CA -1.932 51.129 53.050 0.019 0.000 0.938 20 N CB 1.825 40.317 38.487 0.007 0.000 1.144 20 N HN 0.196 nan 8.380 nan 0.000 0.500 21 P HA 0.162 nan 4.420 nan 0.000 0.276 21 P C -0.710 176.605 177.300 0.026 0.000 1.252 21 P CA -0.427 62.684 63.100 0.019 0.000 0.802 21 P CB 1.006 32.717 31.700 0.017 0.000 1.035 22 R N 2.027 122.540 120.500 0.023 0.000 2.242 22 R HA 0.281 4.620 4.340 -0.001 0.000 0.334 22 R C -1.954 174.364 176.300 0.029 0.000 1.071 22 R CA -1.579 54.536 56.100 0.026 0.000 0.922 22 R CB -0.488 29.824 30.300 0.019 0.000 1.023 22 R HN 0.354 nan 8.270 nan 0.000 0.458 23 P HA 0.049 nan 4.420 nan 0.000 0.267 23 P C -2.430 174.890 177.300 0.033 0.000 1.200 23 P CA -0.825 62.297 63.100 0.037 0.000 0.772 23 P CB 0.101 31.830 31.700 0.048 0.000 0.855 24 P HA -0.001 nan 4.420 nan 0.000 0.273 24 P C 0.936 178.253 177.300 0.028 0.000 1.250 24 P CA -0.204 62.911 63.100 0.025 0.000 0.793 24 P CB 0.688 32.401 31.700 0.022 0.000 1.011 25 V N 0.791 120.720 119.914 0.025 0.000 2.568 25 V HA -0.232 3.887 4.120 -0.001 0.000 0.253 25 V C 2.212 178.322 176.094 0.027 0.000 1.072 25 V CA 2.043 64.358 62.300 0.026 0.000 1.084 25 V CB -1.245 30.591 31.823 0.022 0.000 0.676 25 V HN 0.562 nan 8.190 nan 0.000 0.469 26 E N -0.380 119.834 120.200 0.024 0.000 2.268 26 E HA -0.105 4.244 4.350 -0.001 0.000 0.195 26 E C 1.953 178.569 176.600 0.027 0.000 0.995 26 E CA 0.647 57.061 56.400 0.023 0.000 0.836 26 E CB -0.030 29.682 29.700 0.021 0.000 0.763 26 E HN 0.398 nan 8.360 nan 0.000 0.491 27 R N -0.032 120.487 120.500 0.032 0.000 2.432 27 R HA 0.287 4.626 4.340 -0.001 0.000 0.260 27 R C -0.185 176.143 176.300 0.047 0.000 0.935 27 R CA 0.023 56.145 56.100 0.037 0.000 1.080 27 R CB 0.604 30.927 30.300 0.038 0.000 1.155 27 R HN 0.156 nan 8.270 nan 0.000 0.531 28 I N 2.551 123.148 120.570 0.046 0.000 2.382 28 I HA 0.185 4.354 4.170 -0.001 0.000 0.285 28 I C -0.884 175.260 176.117 0.046 0.000 1.007 28 I CA -0.721 60.612 61.300 0.055 0.000 1.142 28 I CB 1.277 39.310 38.000 0.055 0.000 1.289 28 I HN 0.097 nan 8.210 nan 0.000 0.453 29 N N 3.918 122.646 118.700 0.047 0.000 2.935 29 N HA 0.695 5.434 4.740 -0.001 0.000 0.248 29 N C -0.014 175.517 175.510 0.035 0.000 1.276 29 N CA -0.220 52.852 53.050 0.037 0.000 0.906 29 N CB 1.246 39.750 38.487 0.030 0.000 1.564 29 N HN 0.654 nan 8.380 nan 0.000 0.500 30 G N 0.682 109.500 108.800 0.030 0.000 2.687 30 G HA2 -0.001 3.958 3.960 -0.001 0.000 0.303 30 G HA3 -0.001 3.958 3.960 -0.001 0.000 0.303 30 G C 0.338 175.257 174.900 0.031 0.000 1.209 30 G CA 1.239 46.355 45.100 0.026 0.000 0.968 30 G HN 1.866 nan 8.290 nan 0.000 0.549 31 A N 0.103 122.943 122.820 0.032 0.000 2.543 31 A HA 0.725 5.044 4.320 -0.001 0.000 0.279 31 A C 0.401 178.016 177.584 0.051 0.000 0.917 31 A CA 1.469 53.531 52.037 0.042 0.000 1.036 31 A CB 0.073 19.088 19.000 0.025 0.000 1.227 31 A HN 2.105 nan 8.150 nan 0.000 0.503 32 T N -3.009 111.578 114.554 0.056 0.000 2.883 32 T HA 0.670 5.019 4.350 -0.001 0.000 0.296 32 T C -0.964 173.793 174.700 0.095 0.000 1.117 32 T CA -0.735 61.396 62.100 0.053 0.000 1.006 32 T CB 1.861 70.736 68.868 0.012 0.000 1.191 32 T HN 0.269 nan 8.240 nan 0.000 0.508 33 V N 2.249 122.232 119.914 0.115 0.000 2.378 33 V HA 0.341 4.460 4.120 -0.001 0.000 0.288 33 V C -0.376 175.757 176.094 0.066 0.000 1.016 33 V CA -0.918 61.454 62.300 0.120 0.000 0.840 33 V CB 1.313 33.262 31.823 0.211 0.000 0.994 33 V HN 0.923 nan 8.190 nan 0.000 0.431 34 D N 3.330 123.761 120.400 0.052 0.000 2.423 34 D HA 0.286 4.926 4.640 -0.001 0.000 0.238 34 D C 0.134 176.460 176.300 0.043 0.000 1.142 34 D CA 0.300 54.324 54.000 0.039 0.000 0.884 34 D CB 1.926 42.748 40.800 0.036 0.000 1.199 34 D HN 0.477 nan 8.370 nan 0.000 0.438 35 V N -0.770 119.165 119.914 0.035 0.000 2.864 35 V HA 0.654 4.773 4.120 -0.001 0.000 0.314 35 V C -0.069 176.047 176.094 0.037 0.000 1.073 35 V CA -1.099 61.221 62.300 0.035 0.000 0.956 35 V CB 2.289 34.125 31.823 0.022 0.000 1.023 35 V HN 0.353 nan 8.190 nan 0.000 0.435 36 R N 1.390 121.910 120.500 0.034 0.000 2.758 36 R HA 0.673 5.012 4.340 -0.001 0.000 0.265 36 R C -1.074 175.248 176.300 0.036 0.000 1.016 36 R CA -0.999 55.124 56.100 0.038 0.000 1.040 36 R CB 1.923 32.243 30.300 0.034 0.000 1.152 36 R HN 0.723 nan 8.270 nan 0.000 0.503 37 L N 1.011 122.267 121.223 0.054 0.000 2.397 37 L HA 0.308 4.647 4.340 -0.001 0.000 0.271 37 L C 0.495 177.370 176.870 0.008 0.000 1.148 37 L CA 0.580 55.452 54.840 0.053 0.000 0.825 37 L CB 1.160 43.298 42.059 0.131 0.000 1.117 37 L HN 0.746 nan 8.230 nan 0.000 0.456 38 G N 2.276 111.031 108.800 -0.075 0.000 2.485 38 G HA2 0.077 4.036 3.960 -0.001 0.000 0.260 38 G HA3 0.077 4.036 3.960 -0.001 0.000 0.260 38 G C -0.028 174.824 174.900 -0.080 0.000 1.459 38 G CA -0.097 44.946 45.100 -0.095 0.000 1.060 38 G HN 0.731 nan 8.290 nan 0.000 0.546 39 N N -0.630 118.028 118.700 -0.070 0.000 2.595 39 N HA 0.115 4.854 4.740 -0.001 0.000 0.291 39 N C -1.027 174.540 175.510 0.096 0.000 1.706 39 N CA -0.113 53.007 53.050 0.117 0.000 0.867 39 N CB 0.259 38.828 38.487 0.137 0.000 1.414 39 N HN 0.385 nan 8.380 nan 0.000 0.492 40 K N 0.816 121.135 120.400 -0.136 0.000 2.507 40 K HA 0.422 4.741 4.320 -0.001 0.000 0.251 40 K C -1.376 175.056 176.600 -0.279 0.000 0.943 40 K CA -0.443 55.807 56.287 -0.062 0.000 0.794 40 K CB 1.683 34.133 32.500 -0.085 0.000 1.188 40 K HN -0.089 nan 8.250 nan 0.000 0.428 41 F N 0.621 120.548 119.950 -0.039 0.000 2.599 41 F HA 0.552 5.079 4.527 -0.001 0.000 0.311 41 F C -0.011 175.759 175.800 -0.049 0.000 1.076 41 F CA -0.866 57.069 58.000 -0.109 0.000 0.937 41 F CB 2.187 41.086 39.000 -0.169 0.000 1.282 41 F HN 0.204 nan 8.300 nan 0.000 0.460 42 R N 0.076 120.625 120.500 0.082 0.000 2.686 42 R HA 0.733 5.072 4.340 -0.001 0.000 0.283 42 R C -0.942 175.349 176.300 -0.015 0.000 0.978 42 R CA -0.663 55.435 56.100 -0.003 0.000 0.897 42 R CB 2.470 32.683 30.300 -0.144 0.000 1.192 42 R HN 0.876 nan 8.270 nan 0.000 0.457 43 T N -1.147 113.389 114.554 -0.029 0.000 2.883 43 T HA 0.632 4.981 4.350 -0.001 0.000 0.284 43 T C -0.540 173.999 174.700 -0.268 0.000 1.041 43 T CA -0.656 61.457 62.100 0.021 0.000 1.007 43 T CB 0.931 69.942 68.868 0.238 0.000 1.220 43 T HN 0.200 nan 8.240 nan 0.000 0.552 44 F N 0.079 120.115 119.950 0.143 0.000 2.522 44 F HA 0.597 5.123 4.527 -0.002 0.000 0.324 44 F C 0.831 176.691 175.800 0.099 0.000 1.077 44 F CA -1.211 56.852 58.000 0.105 0.000 0.944 44 F CB 1.984 41.043 39.000 0.099 0.000 1.175 44 F HN 0.353 nan 8.300 nan 0.000 0.468 45 R N 1.180 121.817 120.500 0.229 0.000 2.505 45 R HA 0.290 4.629 4.340 -0.001 0.000 0.284 45 R C 0.914 177.255 176.300 0.067 0.000 1.324 45 R CA -0.326 55.858 56.100 0.139 0.000 1.432 45 R CB 0.838 31.164 30.300 0.043 0.000 1.107 45 R HN 0.981 nan 8.270 nan 0.000 0.587 46 G N 1.996 110.887 108.800 0.152 0.000 2.422 46 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.218 46 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.218 46 G C 1.272 176.212 174.900 0.067 0.000 1.140 46 G CA 0.408 45.575 45.100 0.111 0.000 0.775 46 G HN 0.719 nan 8.290 nan 0.000 0.545 47 H N 0.657 119.769 119.070 0.070 0.000 2.545 47 H HA -0.034 4.521 4.556 -0.001 0.000 0.282 47 H C 1.872 177.232 175.328 0.054 0.000 1.020 47 H CA 1.582 57.663 56.048 0.056 0.000 1.243 47 H CB -0.690 29.099 29.762 0.046 0.000 1.377 47 H HN 0.405 nan 8.280 nan 0.000 0.581 48 T N -2.353 111.953 114.554 -0.413 0.000 3.081 48 T HA 0.555 4.905 4.350 -0.001 0.000 0.250 48 T C 0.768 175.418 174.700 -0.082 0.000 1.100 48 T CA 0.102 62.046 62.100 -0.259 0.000 1.038 48 T CB 0.153 68.838 68.868 -0.305 0.000 0.962 48 T HN 0.568 nan 8.240 nan 0.000 0.516 49 A N -0.361 122.439 122.820 -0.034 0.000 2.547 49 A HA 0.871 5.190 4.320 -0.001 0.000 0.297 49 A C 0.898 178.527 177.584 0.076 0.000 1.056 49 A CA -0.356 51.688 52.037 0.012 0.000 0.688 49 A CB 0.816 19.807 19.000 -0.015 0.000 1.282 49 A HN 0.263 nan 8.150 nan 0.000 0.400 50 A N 1.149 124.055 122.820 0.143 0.000 1.935 50 A HA 0.581 4.900 4.320 -0.001 0.000 0.214 50 A C 0.541 178.331 177.584 0.345 0.000 1.178 50 A CA 1.704 53.880 52.037 0.232 0.000 0.640 50 A CB -0.382 18.791 19.000 0.289 0.000 0.825 50 A HN 1.891 nan 8.150 nan 0.000 0.447 51 F N -3.956 116.001 119.950 0.013 0.000 2.877 51 F HA 0.721 5.248 4.527 -0.001 0.000 0.319 51 F C -1.479 174.331 175.800 0.017 0.000 1.174 51 F CA -1.610 56.397 58.000 0.011 0.000 0.903 51 F CB 0.931 39.936 39.000 0.008 0.000 1.357 51 F HN -0.158 nan 8.300 nan 0.000 0.472 52 I N 1.406 121.919 120.570 -0.095 0.000 2.466 52 I HA 0.274 4.443 4.170 -0.001 0.000 0.289 52 I C -1.410 174.620 176.117 -0.145 0.000 1.026 52 I CA -0.539 60.613 61.300 -0.246 0.000 1.078 52 I CB 1.742 39.698 38.000 -0.073 0.000 1.249 52 I HN 0.504 nan 8.210 nan 0.000 0.429 53 D N 6.510 126.753 120.400 -0.262 0.000 2.441 53 D HA 0.251 4.890 4.640 -0.001 0.000 0.221 53 D C 0.961 177.255 176.300 -0.009 0.000 1.156 53 D CA -0.062 53.920 54.000 -0.029 0.000 0.896 53 D CB 0.933 41.719 40.800 -0.023 0.000 1.028 53 D HN 0.452 nan 8.370 nan 0.000 0.509 54 L N 1.665 122.906 121.223 0.030 0.000 2.353 54 L HA -0.064 4.276 4.340 -0.001 0.000 0.220 54 L C 1.198 178.083 176.870 0.024 0.000 1.133 54 L CA 0.701 55.557 54.840 0.026 0.000 0.798 54 L CB -0.068 42.014 42.059 0.039 0.000 0.922 54 L HN 0.230 nan 8.230 nan 0.000 0.445 55 S N -0.258 115.460 115.700 0.030 0.000 2.327 55 S HA 0.530 4.999 4.470 -0.001 0.000 0.203 55 S C 0.073 174.688 174.600 0.025 0.000 1.326 55 S CA -0.414 57.801 58.200 0.026 0.000 1.248 55 S CB 0.337 63.556 63.200 0.030 0.000 1.199 55 S HN 0.336 nan 8.310 nan 0.000 0.422 56 G N 1.601 110.408 108.800 0.011 0.000 3.015 56 G HA2 0.662 4.622 3.960 -0.001 0.000 0.281 56 G HA3 0.662 4.622 3.960 -0.001 0.000 0.281 56 G C -3.154 171.743 174.900 -0.004 0.000 1.386 56 G CA -1.638 43.467 45.100 0.008 0.000 0.959 56 G HN 0.233 nan 8.290 nan 0.000 0.522 57 P HA 0.078 nan 4.420 nan 0.000 0.258 57 P C 0.696 177.985 177.300 -0.017 0.000 1.172 57 P CA 0.088 63.182 63.100 -0.009 0.000 0.762 57 P CB 1.089 32.785 31.700 -0.007 0.000 0.764 58 K N 4.590 124.982 120.400 -0.013 0.000 2.044 58 K HA -0.260 4.059 4.320 -0.001 0.000 0.210 58 K C 1.331 177.920 176.600 -0.018 0.000 1.049 58 K CA 2.341 58.619 56.287 -0.015 0.000 0.927 58 K CB -0.322 32.170 32.500 -0.013 0.000 0.713 58 K HN 0.467 nan 8.250 nan 0.000 0.443 59 D N 0.350 120.740 120.400 -0.017 0.000 2.084 59 D HA -0.209 4.430 4.640 -0.001 0.000 0.194 59 D C 1.505 177.791 176.300 -0.024 0.000 0.990 59 D CA 1.720 55.710 54.000 -0.017 0.000 0.826 59 D CB -0.707 40.086 40.800 -0.012 0.000 0.971 59 D HN 0.532 nan 8.370 nan 0.000 0.453 60 E N 0.180 120.363 120.200 -0.029 0.000 2.118 60 E HA -0.120 4.229 4.350 -0.001 0.000 0.195 60 E C 2.339 178.900 176.600 -0.065 0.000 0.992 60 E CA 1.148 57.520 56.400 -0.046 0.000 0.804 60 E CB 0.011 29.682 29.700 -0.049 0.000 0.741 60 E HN 0.191 nan 8.360 nan 0.000 0.458 61 V N 0.487 120.366 119.914 -0.058 0.000 2.346 61 V HA -0.225 3.894 4.120 -0.001 0.000 0.244 61 V C 2.378 178.448 176.094 -0.039 0.000 1.037 61 V CA 1.647 63.909 62.300 -0.063 0.000 1.029 61 V CB -0.479 31.316 31.823 -0.048 0.000 0.663 61 V HN 0.268 nan 8.190 nan 0.000 0.454 62 S N 0.365 116.050 115.700 -0.025 0.000 2.372 62 S HA -0.287 4.183 4.470 -0.001 0.000 0.227 62 S C 2.112 176.703 174.600 -0.016 0.000 1.044 62 S CA 2.123 60.315 58.200 -0.014 0.000 1.050 62 S CB -0.396 62.797 63.200 -0.011 0.000 0.901 62 S HN 0.626 nan 8.310 nan 0.000 0.447 63 A N 1.451 124.256 122.820 -0.024 0.000 1.873 63 A HA 0.245 4.564 4.320 -0.001 0.000 0.215 63 A C 2.547 180.113 177.584 -0.030 0.000 1.186 63 A CA 1.915 53.938 52.037 -0.023 0.000 0.616 63 A CB -1.564 17.422 19.000 -0.024 0.000 0.823 63 A HN 0.857 nan 8.150 nan 0.000 0.442 64 A N -0.142 122.649 122.820 -0.049 0.000 1.903 64 A HA -0.178 4.141 4.320 -0.001 0.000 0.219 64 A C 2.212 179.781 177.584 -0.025 0.000 1.191 64 A CA 1.822 53.824 52.037 -0.059 0.000 0.638 64 A CB -0.748 18.184 19.000 -0.112 0.000 0.823 64 A HN 0.492 nan 8.150 nan 0.000 0.451 65 L N -0.728 120.488 121.223 -0.011 0.000 1.976 65 L HA -0.208 4.131 4.340 -0.001 0.000 0.209 65 L C 2.281 179.159 176.870 0.014 0.000 1.071 65 L CA 1.684 56.535 54.840 0.019 0.000 0.746 65 L CB -0.714 41.361 42.059 0.025 0.000 0.890 65 L HN 0.294 nan 8.230 nan 0.000 0.432 66 D N -0.457 119.944 120.400 0.002 0.000 2.182 66 D HA -0.195 4.444 4.640 -0.001 0.000 0.201 66 D C 2.242 178.538 176.300 -0.007 0.000 0.986 66 D CA 0.997 54.995 54.000 -0.002 0.000 0.847 66 D CB -0.096 40.702 40.800 -0.003 0.000 0.942 66 D HN 0.146 nan 8.370 nan 0.000 0.467 67 R N 0.228 120.719 120.500 -0.014 0.000 2.088 67 R HA -0.141 4.198 4.340 -0.001 0.000 0.232 67 R C 2.328 178.612 176.300 -0.026 0.000 1.136 67 R CA 1.826 57.910 56.100 -0.027 0.000 0.926 67 R CB -0.292 29.985 30.300 -0.038 0.000 0.837 67 R HN 0.244 nan 8.270 nan 0.000 0.429 68 V N -1.615 118.301 119.914 0.003 0.000 3.129 68 V HA 0.127 4.246 4.120 -0.001 0.000 0.259 68 V C 0.770 176.899 176.094 0.057 0.000 1.116 68 V CA 0.354 62.683 62.300 0.047 0.000 1.127 68 V CB -0.118 31.773 31.823 0.113 0.000 0.742 68 V HN 0.058 nan 8.190 nan 0.000 0.474 69 M N 2.740 122.342 119.600 0.003 0.000 2.211 69 M HA 0.372 4.851 4.480 -0.001 0.000 0.356 69 M C 0.654 176.910 176.300 -0.074 0.000 1.216 69 M CA 0.472 55.716 55.300 -0.094 0.000 1.134 69 M CB 0.878 33.423 32.600 -0.092 0.000 1.564 69 M HN 0.630 nan 8.290 nan 0.000 0.463 70 S N 1.968 117.602 115.700 -0.109 0.000 2.593 70 S HA 0.193 4.662 4.470 -0.001 0.000 0.269 70 S C -0.028 174.560 174.600 -0.019 0.000 1.334 70 S CA -0.708 57.474 58.200 -0.029 0.000 1.015 70 S CB 0.622 63.824 63.200 0.003 0.000 0.912 70 S HN 0.608 nan 8.310 nan 0.000 0.541 71 D N 1.017 121.425 120.400 0.013 0.000 2.362 71 D HA 0.081 4.720 4.640 -0.001 0.000 0.238 71 D C 0.344 176.663 176.300 0.031 0.000 1.212 71 D CA 0.194 54.206 54.000 0.020 0.000 0.902 71 D CB 0.233 41.051 40.800 0.031 0.000 1.180 71 D HN 0.775 nan 8.370 nan 0.000 0.445 72 E N 0.295 120.515 120.200 0.033 0.000 2.384 72 E HA 0.122 4.472 4.350 -0.001 0.000 0.266 72 E C -0.432 176.226 176.600 0.097 0.000 1.012 72 E CA -0.227 56.206 56.400 0.055 0.000 0.901 72 E CB 0.450 30.172 29.700 0.037 0.000 0.967 72 E HN 0.255 nan 8.360 nan 0.000 0.435 73 I N 4.843 125.510 120.570 0.161 0.000 2.304 73 I HA 0.137 4.306 4.170 -0.001 0.000 0.291 73 I C -0.693 175.569 176.117 0.242 0.000 1.018 73 I CA -0.635 60.788 61.300 0.205 0.000 1.260 73 I CB 1.350 39.522 38.000 0.287 0.000 1.390 73 I HN 0.230 nan 8.210 nan 0.000 0.475 74 V N 7.639 127.655 119.914 0.169 0.000 2.347 74 V HA 0.304 4.423 4.120 -0.001 0.000 0.280 74 V C 0.398 176.584 176.094 0.152 0.000 1.021 74 V CA -0.672 61.730 62.300 0.170 0.000 0.847 74 V CB 1.423 33.310 31.823 0.107 0.000 0.990 74 V HN 0.511 nan 8.190 nan 0.000 0.444 75 L N 4.293 125.630 121.223 0.190 0.000 2.485 75 L HA 0.206 4.545 4.340 -0.001 0.000 0.275 75 L C 0.187 177.109 176.870 0.086 0.000 1.207 75 L CA 0.338 55.249 54.840 0.120 0.000 0.855 75 L CB 0.356 42.501 42.059 0.143 0.000 1.114 75 L HN 0.591 nan 8.230 nan 0.000 0.485 76 D N 2.166 122.601 120.400 0.058 0.000 2.181 76 D HA 0.127 4.766 4.640 -0.001 0.000 0.248 76 D C -0.354 175.970 176.300 0.040 0.000 1.020 76 D CA -0.455 53.574 54.000 0.048 0.000 0.891 76 D CB 1.130 41.953 40.800 0.039 0.000 1.187 76 D HN 0.428 nan 8.370 nan 0.000 0.443 77 E N 0.434 120.656 120.200 0.037 0.000 3.691 77 E HA -0.059 4.290 4.350 -0.001 0.000 0.274 77 E C 0.883 177.499 176.600 0.028 0.000 0.807 77 E CA 0.668 57.087 56.400 0.032 0.000 0.979 77 E CB -0.523 29.194 29.700 0.027 0.000 0.904 77 E HN 0.758 nan 8.360 nan 0.000 0.568 78 G N 2.499 111.314 108.800 0.026 0.000 2.166 78 G HA2 -0.370 3.589 3.960 -0.001 0.000 0.260 78 G HA3 -0.370 3.589 3.960 -0.001 0.000 0.260 78 G C 0.045 174.955 174.900 0.016 0.000 0.986 78 G CA 0.851 45.964 45.100 0.020 0.000 0.683 78 G HN 0.614 nan 8.290 nan 0.000 0.527 79 E N -0.416 119.792 120.200 0.014 0.000 2.232 79 E HA 0.787 5.136 4.350 -0.001 0.000 0.264 79 E C 0.360 176.923 176.600 -0.062 0.000 0.973 79 E CA -0.039 56.359 56.400 -0.003 0.000 0.849 79 E CB 1.508 31.218 29.700 0.017 0.000 1.198 79 E HN 0.680 nan 8.360 nan 0.000 0.407 80 A N 1.401 124.118 122.820 -0.172 0.000 2.354 80 A HA 0.575 4.894 4.320 -0.001 0.000 0.321 80 A C -1.553 175.706 177.584 -0.542 0.000 1.125 80 A CA -0.539 51.274 52.037 -0.373 0.000 0.799 80 A CB 0.628 19.298 19.000 -0.549 0.000 1.293 80 A HN 0.587 nan 8.150 nan 0.000 0.452 81 F N 1.414 120.962 119.950 -0.671 0.000 2.385 81 F HA 0.583 5.109 4.527 -0.001 0.000 0.360 81 F C -1.115 174.335 175.800 -0.583 0.000 1.122 81 F CA -0.355 57.248 58.000 -0.663 0.000 1.090 81 F CB 0.655 39.056 39.000 -0.998 0.000 1.150 81 F HN 0.505 nan 8.300 nan 0.000 0.472 82 Y N 7.223 127.275 120.300 -0.414 0.000 2.504 82 Y HA 0.337 4.887 4.550 -0.001 0.000 0.351 82 Y C -0.352 175.406 175.900 -0.236 0.000 0.988 82 Y CA -0.648 57.281 58.100 -0.285 0.000 1.239 82 Y CB 0.744 39.082 38.460 -0.203 0.000 1.128 82 Y HN 0.470 nan 8.280 nan 0.000 0.525 83 L N 5.718 126.947 121.223 0.011 0.000 2.259 83 L HA 0.316 4.655 4.340 -0.001 0.000 0.288 83 L C -0.336 176.486 176.870 -0.079 0.000 1.051 83 L CA -0.133 54.786 54.840 0.132 0.000 0.824 83 L CB -0.284 41.866 42.059 0.150 0.000 1.206 83 L HN 0.563 nan 8.230 nan 0.000 0.429 84 H N 4.924 124.025 119.070 0.052 0.000 2.482 84 H HA 0.326 4.881 4.556 -0.001 0.000 0.344 84 H C -2.208 173.091 175.328 -0.048 0.000 1.151 84 H CA -1.752 54.296 56.048 0.001 0.000 1.300 84 H CB 0.984 30.746 29.762 -0.001 0.000 1.494 84 H HN 0.415 nan 8.280 nan 0.000 0.542 85 P HA -0.076 nan 4.420 nan 0.000 0.263 85 P C 0.888 178.158 177.300 -0.050 0.000 1.175 85 P CA 1.439 64.504 63.100 -0.059 0.000 0.761 85 P CB 0.290 31.980 31.700 -0.017 0.000 0.794 86 G N 1.082 109.775 108.800 -0.177 0.000 2.179 86 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.260 86 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.260 86 G C -0.006 174.951 174.900 0.095 0.000 0.977 86 G CA -0.207 44.891 45.100 -0.004 0.000 0.641 86 G HN 0.529 nan 8.290 nan 0.000 0.533 87 E N -0.246 119.961 120.200 0.012 0.000 2.179 87 E HA 0.615 4.964 4.350 -0.001 0.000 0.275 87 E C -0.282 176.473 176.600 0.259 0.000 0.945 87 E CA -0.896 55.608 56.400 0.174 0.000 0.792 87 E CB 2.221 32.047 29.700 0.210 0.000 1.125 87 E HN 0.298 nan 8.360 nan 0.000 0.397 88 L N 1.843 123.272 121.223 0.343 0.000 2.307 88 L HA 0.624 4.964 4.340 -0.001 0.000 0.282 88 L C -0.905 176.275 176.870 0.516 0.000 1.051 88 L CA -0.259 54.821 54.840 0.400 0.000 0.804 88 L CB 1.234 43.416 42.059 0.205 0.000 1.197 88 L HN 0.577 nan 8.230 nan 0.000 0.431 89 A N 5.459 128.560 122.820 0.468 0.000 2.475 89 A HA 0.753 5.072 4.320 -0.001 0.000 0.301 89 A C -1.411 176.282 177.584 0.182 0.000 1.059 89 A CA -0.684 51.590 52.037 0.396 0.000 0.710 89 A CB 1.113 20.329 19.000 0.360 0.000 1.288 89 A HN 0.694 nan 8.150 nan 0.000 0.408 90 L N 1.177 122.424 121.223 0.040 0.000 2.325 90 L HA 0.797 5.136 4.340 -0.001 0.000 0.279 90 L C 0.566 177.240 176.870 -0.327 0.000 1.054 90 L CA -0.218 54.535 54.840 -0.145 0.000 0.804 90 L CB 1.550 43.538 42.059 -0.119 0.000 1.200 90 L HN 0.946 nan 8.230 nan 0.000 0.436 91 A N 2.367 124.860 122.820 -0.545 0.000 2.583 91 A HA 0.895 5.214 4.320 -0.001 0.000 0.299 91 A C -1.511 175.746 177.584 -0.544 0.000 1.258 91 A CA -0.542 51.061 52.037 -0.724 0.000 0.682 91 A CB 1.954 20.365 19.000 -0.981 0.000 1.332 91 A HN 0.418 nan 8.150 nan 0.000 0.485 92 V N -0.125 119.490 119.914 -0.497 0.000 3.087 92 V HA 0.663 4.782 4.120 -0.001 0.000 0.306 92 V C -0.116 175.847 176.094 -0.219 0.000 1.187 92 V CA 0.199 62.320 62.300 -0.298 0.000 0.999 92 V CB 2.324 34.014 31.823 -0.223 0.000 1.049 92 V HN 1.620 nan 8.190 nan 0.000 0.431 93 T N 2.876 117.352 114.554 -0.130 0.000 2.898 93 T HA 0.281 4.630 4.350 -0.001 0.000 0.301 93 T C 0.926 175.600 174.700 -0.044 0.000 1.049 93 T CA 0.162 62.222 62.100 -0.067 0.000 1.095 93 T CB 1.136 69.987 68.868 -0.029 0.000 0.976 93 T HN 0.750 nan 8.240 nan 0.000 0.539 94 L N 0.485 121.696 121.223 -0.019 0.000 2.027 94 L HA 0.152 4.491 4.340 -0.001 0.000 0.206 94 L C 0.794 177.669 176.870 0.008 0.000 1.074 94 L CA 1.660 56.497 54.840 -0.005 0.000 0.745 94 L CB -1.105 40.960 42.059 0.009 0.000 0.898 94 L HN 0.738 nan 8.230 nan 0.000 0.433 95 E N 0.120 120.332 120.200 0.020 0.000 2.360 95 E HA 0.179 4.528 4.350 -0.001 0.000 0.269 95 E C -0.039 176.589 176.600 0.048 0.000 1.022 95 E CA 0.187 56.609 56.400 0.036 0.000 0.887 95 E CB 0.685 30.416 29.700 0.052 0.000 0.990 95 E HN 0.165 nan 8.360 nan 0.000 0.426 96 S N 1.887 117.612 115.700 0.042 0.000 2.562 96 S HA 0.443 4.912 4.470 -0.001 0.000 0.275 96 S C -0.635 174.011 174.600 0.077 0.000 1.281 96 S CA -0.707 57.522 58.200 0.048 0.000 1.045 96 S CB 0.437 63.637 63.200 0.000 0.000 0.962 96 S HN 0.263 nan 8.310 nan 0.000 0.503 97 V N 4.107 124.100 119.914 0.130 0.000 2.656 97 V HA 0.524 4.643 4.120 -0.001 0.000 0.307 97 V C -0.296 175.873 176.094 0.125 0.000 1.051 97 V CA -0.648 61.756 62.300 0.174 0.000 0.893 97 V CB 2.309 34.297 31.823 0.274 0.000 0.999 97 V HN 0.939 nan 8.190 nan 0.000 0.426 98 T N 6.170 120.778 114.554 0.089 0.000 2.812 98 T HA 0.644 4.993 4.350 -0.001 0.000 0.282 98 T C -0.676 174.084 174.700 0.101 0.000 0.990 98 T CA -0.337 61.789 62.100 0.044 0.000 0.960 98 T CB 0.841 69.705 68.868 -0.007 0.000 0.948 98 T HN 0.341 nan 8.240 nan 0.000 0.438 99 L N 5.587 126.891 121.223 0.135 0.000 2.346 99 L HA 0.532 4.871 4.340 -0.001 0.000 0.276 99 L C -2.057 174.887 176.870 0.123 0.000 1.006 99 L CA -2.451 52.474 54.840 0.141 0.000 0.817 99 L CB 2.063 44.218 42.059 0.159 0.000 1.272 99 L HN 0.340 nan 8.230 nan 0.000 0.421 100 P HA 0.066 nan 4.420 nan 0.000 0.275 100 P C 0.228 177.601 177.300 0.123 0.000 1.270 100 P CA -0.348 62.828 63.100 0.127 0.000 0.791 100 P CB 0.963 32.763 31.700 0.168 0.000 1.089 101 A N 0.464 123.345 122.820 0.102 0.000 2.121 101 A HA -0.111 4.208 4.320 -0.001 0.000 0.218 101 A C 1.091 178.734 177.584 0.098 0.000 1.154 101 A CA 1.458 53.549 52.037 0.091 0.000 0.679 101 A CB -1.065 17.977 19.000 0.069 0.000 0.795 101 A HN 0.647 nan 8.150 nan 0.000 0.458 102 D N -1.391 119.089 120.400 0.134 0.000 2.559 102 D HA 0.362 5.001 4.640 -0.001 0.000 0.234 102 D C -0.308 176.091 176.300 0.166 0.000 1.226 102 D CA -0.189 53.901 54.000 0.150 0.000 0.830 102 D CB 0.012 40.917 40.800 0.175 0.000 1.028 102 D HN 0.229 nan 8.370 nan 0.000 0.492 103 L N 0.231 121.522 121.223 0.114 0.000 2.455 103 L HA 0.523 4.862 4.340 -0.001 0.000 0.264 103 L C -1.678 175.186 176.870 -0.009 0.000 0.968 103 L CA -1.010 53.849 54.840 0.032 0.000 0.827 103 L CB 2.408 44.460 42.059 -0.011 0.000 1.317 103 L HN -0.118 nan 8.230 nan 0.000 0.407 104 V N 4.042 123.914 119.914 -0.071 0.000 2.628 104 V HA 0.973 5.092 4.120 -0.001 0.000 0.306 104 V C 0.068 175.941 176.094 -0.367 0.000 1.045 104 V CA 0.263 62.418 62.300 -0.241 0.000 0.905 104 V CB 1.751 33.400 31.823 -0.290 0.000 0.997 104 V HN 0.899 nan 8.190 nan 0.000 0.436 105 G N 4.064 112.504 108.800 -0.600 0.000 2.568 105 G HA2 0.687 4.646 3.960 -0.001 0.000 0.313 105 G HA3 0.687 4.646 3.960 -0.001 0.000 0.313 105 G C -2.074 172.155 174.900 -1.118 0.000 1.227 105 G CA -0.709 43.986 45.100 -0.675 0.000 0.979 105 G HN 0.732 nan 8.290 nan 0.000 0.486 106 W N -0.013 120.984 121.300 -0.505 0.000 2.957 106 W HA 0.504 5.164 4.660 -0.002 0.000 0.336 106 W C -0.747 175.497 176.519 -0.458 0.000 1.087 106 W CA -0.791 56.209 57.345 -0.575 0.000 1.235 106 W CB 2.281 31.431 29.460 -0.515 0.000 1.399 106 W HN 0.441 nan 8.180 nan 0.000 0.480 107 L N 4.615 125.729 121.223 -0.181 0.000 2.275 107 L HA 0.518 4.857 4.340 -0.001 0.000 0.288 107 L C -0.545 176.382 176.870 0.096 0.000 1.046 107 L CA 0.289 55.077 54.840 -0.086 0.000 0.805 107 L CB 0.239 42.206 42.059 -0.153 0.000 1.193 107 L HN 0.279 nan 8.230 nan 0.000 0.426 108 D N 3.226 123.669 120.400 0.073 0.000 2.299 108 D HA 0.510 5.149 4.640 -0.001 0.000 0.243 108 D C 0.203 176.572 176.300 0.115 0.000 0.982 108 D CA -0.147 53.924 54.000 0.119 0.000 0.924 108 D CB 1.910 42.754 40.800 0.074 0.000 1.238 108 D HN 0.693 nan 8.370 nan 0.000 0.484 109 G N 0.305 109.186 108.800 0.135 0.000 2.735 109 G HA2 0.400 4.359 3.960 -0.001 0.000 0.192 109 G HA3 0.400 4.359 3.960 -0.001 0.000 0.192 109 G C -0.342 174.598 174.900 0.066 0.000 1.547 109 G CA -0.310 44.856 45.100 0.109 0.000 1.080 109 G HN 0.347 nan 8.290 nan 0.000 0.569 110 R N -1.307 119.222 120.500 0.048 0.000 2.621 110 R HA 0.403 4.743 4.340 -0.001 0.000 0.284 110 R C 0.780 177.091 176.300 0.018 0.000 0.998 110 R CA -0.496 55.622 56.100 0.030 0.000 0.895 110 R CB 1.945 32.260 30.300 0.026 0.000 1.195 110 R HN 0.444 nan 8.270 nan 0.000 0.450 111 S N 0.621 116.329 115.700 0.013 0.000 2.374 111 S HA -0.178 4.291 4.470 -0.001 0.000 0.227 111 S C 1.525 176.125 174.600 0.001 0.000 1.037 111 S CA 2.064 60.267 58.200 0.006 0.000 1.024 111 S CB 0.009 63.212 63.200 0.004 0.000 0.861 111 S HN 0.635 nan 8.310 nan 0.000 0.456 112 S N 0.914 116.615 115.700 0.001 0.000 2.399 112 S HA 0.031 4.501 4.470 -0.001 0.000 0.231 112 S C 1.689 176.282 174.600 -0.011 0.000 1.022 112 S CA 1.060 59.257 58.200 -0.005 0.000 0.983 112 S CB -0.284 62.914 63.200 -0.003 0.000 0.803 112 S HN 0.439 nan 8.310 nan 0.000 0.480 113 L N 0.635 121.852 121.223 -0.010 0.000 2.127 113 L HA 0.046 4.385 4.340 -0.001 0.000 0.203 113 L C 2.770 179.629 176.870 -0.019 0.000 1.080 113 L CA 0.985 55.812 54.840 -0.021 0.000 0.768 113 L CB -0.689 41.360 42.059 -0.016 0.000 0.924 113 L HN 0.288 nan 8.230 nan 0.000 0.444 114 A N 0.381 123.198 122.820 -0.005 0.000 1.972 114 A HA -0.190 4.129 4.320 -0.001 0.000 0.219 114 A C 2.245 179.824 177.584 -0.008 0.000 1.169 114 A CA 1.372 53.406 52.037 -0.004 0.000 0.635 114 A CB -0.478 18.523 19.000 0.001 0.000 0.810 114 A HN 0.339 nan 8.150 nan 0.000 0.446 115 R N -0.969 119.525 120.500 -0.010 0.000 2.323 115 R HA 0.213 4.552 4.340 -0.001 0.000 0.198 115 R C 0.387 176.677 176.300 -0.016 0.000 0.988 115 R CA 0.375 56.468 56.100 -0.011 0.000 1.041 115 R CB -0.139 30.156 30.300 -0.009 0.000 0.926 115 R HN 0.461 nan 8.270 nan 0.000 0.476 116 L N -0.977 120.232 121.223 -0.023 0.000 3.014 116 L HA 0.334 4.673 4.340 -0.001 0.000 0.263 116 L C 0.866 177.713 176.870 -0.038 0.000 1.207 116 L CA -0.081 54.740 54.840 -0.032 0.000 1.017 116 L CB 1.109 43.143 42.059 -0.042 0.000 1.360 116 L HN 0.302 nan 8.230 nan 0.000 0.560 117 G N 0.831 109.616 108.800 -0.026 0.000 2.159 117 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.256 117 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.256 117 G C -0.094 174.794 174.900 -0.019 0.000 0.977 117 G CA -0.025 45.064 45.100 -0.018 0.000 0.652 117 G HN 0.174 nan 8.290 nan 0.000 0.531 118 L N 1.771 122.975 121.223 -0.032 0.000 2.325 118 L HA 0.706 5.045 4.340 -0.001 0.000 0.284 118 L C 0.784 177.671 176.870 0.029 0.000 1.089 118 L CA -0.321 54.498 54.840 -0.034 0.000 0.836 118 L CB 0.337 42.338 42.059 -0.097 0.000 1.184 118 L HN 0.253 nan 8.230 nan 0.000 0.444 119 M N 5.048 124.701 119.600 0.089 0.000 2.211 119 M HA 0.184 4.663 4.480 -0.001 0.000 0.356 119 M C 1.075 177.500 176.300 0.208 0.000 1.216 119 M CA -0.259 55.100 55.300 0.098 0.000 1.134 119 M CB 1.360 34.020 32.600 0.101 0.000 1.564 119 M HN 0.590 nan 8.290 nan 0.000 0.463 120 V N -0.541 119.482 119.914 0.183 0.000 3.661 120 V HA 0.235 4.354 4.120 -0.001 0.000 0.271 120 V C -0.092 176.112 176.094 0.183 0.000 1.315 120 V CA 0.494 62.977 62.300 0.305 0.000 1.072 120 V CB -0.904 31.099 31.823 0.300 0.000 0.830 120 V HN 1.010 nan 8.190 nan 0.000 0.443 121 H N -2.370 116.730 119.070 0.049 0.000 2.980 121 H HA 0.788 5.343 4.556 -0.001 0.000 0.367 121 H C -1.528 173.800 175.328 -0.001 0.000 1.206 121 H CA -1.029 55.016 56.048 -0.005 0.000 1.126 121 H CB 1.906 31.659 29.762 -0.015 0.000 1.838 121 H HN -0.119 nan 8.280 nan 0.000 0.552 122 V N 3.096 123.003 119.914 -0.012 0.000 2.239 122 V HA 0.161 4.280 4.120 -0.001 0.000 0.267 122 V C 0.345 176.452 176.094 0.022 0.000 1.056 122 V CA 0.009 62.270 62.300 -0.065 0.000 0.830 122 V CB -0.015 31.784 31.823 -0.041 0.000 1.090 122 V HN 1.232 nan 8.190 nan 0.000 0.459 123 T N 1.131 115.694 114.554 0.015 0.000 3.538 123 T HA -0.217 4.132 4.350 -0.001 0.000 0.385 123 T C 0.118 174.935 174.700 0.194 0.000 0.766 123 T CA 0.909 63.084 62.100 0.125 0.000 1.906 123 T CB -1.277 67.611 68.868 0.034 0.000 1.760 123 T HN 1.764 nan 8.240 nan 0.000 0.678 124 A N 1.611 124.621 122.820 0.318 0.000 2.768 124 A HA 0.672 4.991 4.320 -0.001 0.000 0.299 124 A C 0.123 177.731 177.584 0.039 0.000 1.171 124 A CA -0.265 51.858 52.037 0.144 0.000 0.759 124 A CB 0.437 19.467 19.000 0.051 0.000 1.267 124 A HN 1.201 nan 8.150 nan 0.000 0.421 125 H N -0.186 118.746 119.070 -0.229 0.000 2.750 125 H HA 0.453 5.009 4.556 -0.001 0.000 0.252 125 H C 0.195 175.376 175.328 -0.244 0.000 1.176 125 H CA -0.442 55.353 56.048 -0.421 0.000 0.987 125 H CB 0.254 29.491 29.762 -0.876 0.000 1.810 125 H HN 0.453 nan 8.280 nan 0.000 0.630 126 R N 1.909 122.210 120.500 -0.332 0.000 2.254 126 R HA 0.265 4.604 4.340 -0.001 0.000 0.318 126 R C -0.832 175.029 176.300 -0.732 0.000 1.031 126 R CA -0.726 54.918 56.100 -0.760 0.000 0.905 126 R CB 0.641 30.567 30.300 -0.623 0.000 1.050 126 R HN 0.280 nan 8.270 nan 0.000 0.456 127 I N 4.483 124.539 120.570 -0.856 0.000 2.328 127 I HA 0.215 4.384 4.170 -0.001 0.000 0.287 127 I C -0.024 175.748 176.117 -0.576 0.000 1.012 127 I CA -0.604 60.242 61.300 -0.757 0.000 1.195 127 I CB 1.079 38.689 38.000 -0.649 0.000 1.350 127 I HN 0.531 nan 8.210 nan 0.000 0.464 128 D N 8.302 128.426 120.400 -0.460 0.000 2.339 128 D HA 0.229 4.868 4.640 -0.001 0.000 0.245 128 D C -2.187 174.091 176.300 -0.037 0.000 1.115 128 D CA -0.966 52.893 54.000 -0.235 0.000 0.917 128 D CB 1.107 41.813 40.800 -0.156 0.000 1.192 128 D HN 0.258 nan 8.370 nan 0.000 0.428 129 P HA 0.008 nan 4.420 nan 0.000 0.262 129 P C 0.761 178.153 177.300 0.154 0.000 1.182 129 P CA 0.422 63.566 63.100 0.073 0.000 0.761 129 P CB 0.592 32.328 31.700 0.061 0.000 0.795 130 G N 2.274 111.170 108.800 0.160 0.000 2.194 130 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.236 130 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.236 130 G C -0.048 174.990 174.900 0.230 0.000 0.987 130 G CA -0.301 44.906 45.100 0.179 0.000 0.635 130 G HN 0.632 nan 8.290 nan 0.000 0.520 131 W N 1.585 122.904 121.300 0.031 0.000 2.181 131 W HA 0.604 5.263 4.660 -0.001 0.000 0.335 131 W C -0.349 176.175 176.519 0.009 0.000 1.310 131 W CA 0.679 58.005 57.345 -0.032 0.000 1.226 131 W CB 1.224 30.572 29.460 -0.188 0.000 1.155 131 W HN 0.350 nan 8.180 nan 0.000 0.565 132 S N 3.959 119.020 115.700 -1.064 0.000 2.750 132 S HA 0.675 5.144 4.470 -0.001 0.000 0.276 132 S C -0.468 173.428 174.600 -1.173 0.000 1.165 132 S CA 0.253 57.937 58.200 -0.860 0.000 1.047 132 S CB 0.435 63.409 63.200 -0.377 0.000 1.056 132 S HN 1.051 nan 8.310 nan 0.000 0.481 133 G N 2.069 110.368 108.800 -0.836 0.000 2.321 133 G HA2 0.292 4.252 3.960 -0.001 0.000 0.298 133 G HA3 0.292 4.252 3.960 -0.001 0.000 0.298 133 G C -0.889 174.069 174.900 0.097 0.000 1.385 133 G CA -0.512 44.342 45.100 -0.411 0.000 0.856 133 G HN 0.833 nan 8.290 nan 0.000 0.584 134 C N -0.127 119.241 119.300 0.115 0.000 2.652 134 C HA 0.548 5.008 4.460 -0.001 0.000 0.412 134 C C 0.994 176.145 174.990 0.267 0.000 1.294 134 C CA -0.066 59.041 59.018 0.149 0.000 2.127 134 C CB -0.484 27.283 27.740 0.045 0.000 2.691 134 C HN 0.495 nan 8.230 nan 0.000 0.615 135 I N 2.407 123.050 120.570 0.122 0.000 2.331 135 I HA 0.242 4.411 4.170 -0.001 0.000 0.292 135 I C 0.110 176.148 176.117 -0.131 0.000 0.998 135 I CA 0.014 61.290 61.300 -0.041 0.000 1.267 135 I CB 0.847 38.769 38.000 -0.130 0.000 1.386 135 I HN 0.346 nan 8.210 nan 0.000 0.476 136 V N 7.675 127.473 119.914 -0.194 0.000 2.649 136 V HA 0.296 4.415 4.120 -0.001 0.000 0.292 136 V C 0.180 176.109 176.094 -0.273 0.000 1.055 136 V CA -0.262 61.893 62.300 -0.240 0.000 1.023 136 V CB 1.358 33.031 31.823 -0.251 0.000 0.992 136 V HN 0.446 nan 8.190 nan 0.000 0.480 137 L N 4.261 125.275 121.223 -0.347 0.000 2.346 137 L HA 0.611 4.951 4.340 -0.001 0.000 0.274 137 L C -0.751 175.866 176.870 -0.421 0.000 1.007 137 L CA -0.717 53.877 54.840 -0.411 0.000 0.818 137 L CB 2.053 43.721 42.059 -0.651 0.000 1.284 137 L HN 0.541 nan 8.230 nan 0.000 0.424 138 E N 2.584 122.642 120.200 -0.237 0.000 2.149 138 E HA 0.392 4.741 4.350 -0.001 0.000 0.255 138 E C -1.243 175.385 176.600 0.047 0.000 0.888 138 E CA -0.036 56.313 56.400 -0.085 0.000 0.742 138 E CB 0.926 30.632 29.700 0.010 0.000 1.164 138 E HN 0.228 nan 8.360 nan 0.000 0.422 139 F N 2.470 122.471 119.950 0.086 0.000 2.410 139 F HA 0.350 4.876 4.527 -0.001 0.000 0.348 139 F C -0.217 175.694 175.800 0.185 0.000 1.106 139 F CA -0.919 57.141 58.000 0.100 0.000 1.163 139 F CB 0.777 39.819 39.000 0.071 0.000 1.129 139 F HN 0.391 nan 8.300 nan 0.000 0.516 140 Y N 4.068 124.508 120.300 0.234 0.000 2.354 140 Y HA 0.282 4.831 4.550 -0.002 0.000 0.330 140 Y C -0.962 174.991 175.900 0.089 0.000 1.011 140 Y CA -1.303 56.878 58.100 0.135 0.000 1.099 140 Y CB 0.941 39.441 38.460 0.067 0.000 1.179 140 Y HN 0.484 nan 8.280 nan 0.000 0.442 141 N N 3.140 121.485 118.700 -0.591 0.000 2.469 141 N HA 0.075 4.815 4.740 -0.001 0.000 0.239 141 N C 0.233 175.382 175.510 -0.602 0.000 1.053 141 N CA 0.424 53.219 53.050 -0.425 0.000 0.937 141 N CB 0.992 39.328 38.487 -0.251 0.000 1.163 141 N HN 0.657 nan 8.380 nan 0.000 0.509 142 S N 0.986 116.529 115.700 -0.261 0.000 2.605 142 S HA 0.235 4.704 4.470 -0.001 0.000 0.217 142 S C 0.960 175.543 174.600 -0.028 0.000 0.958 142 S CA -0.265 57.912 58.200 -0.038 0.000 0.919 142 S CB -0.014 63.294 63.200 0.180 0.000 0.780 142 S HN 0.422 nan 8.310 nan 0.000 0.507 143 G N 0.904 109.661 108.800 -0.073 0.000 2.702 143 G HA2 0.472 4.431 3.960 -0.001 0.000 0.254 143 G HA3 0.472 4.431 3.960 -0.001 0.000 0.254 143 G C 0.362 175.239 174.900 -0.039 0.000 1.380 143 G CA -0.662 44.412 45.100 -0.042 0.000 1.042 143 G HN 0.111 nan 8.290 nan 0.000 0.557 144 K N -1.301 119.081 120.400 -0.029 0.000 2.354 144 K HA 0.332 4.651 4.320 -0.001 0.000 0.194 144 K C -0.069 176.519 176.600 -0.020 0.000 1.038 144 K CA 0.128 56.404 56.287 -0.018 0.000 1.052 144 K CB 0.219 32.713 32.500 -0.011 0.000 0.861 144 K HN 0.176 nan 8.250 nan 0.000 0.535 145 L N 1.131 122.334 121.223 -0.035 0.000 2.401 145 L HA 0.369 4.708 4.340 -0.001 0.000 0.266 145 L C -2.558 174.269 176.870 -0.072 0.000 0.991 145 L CA -2.109 52.708 54.840 -0.039 0.000 0.818 145 L CB 2.045 44.083 42.059 -0.034 0.000 1.321 145 L HN -0.208 nan 8.230 nan 0.000 0.413 146 P HA 0.091 nan 4.420 nan 0.000 0.264 146 P C -1.233 175.979 177.300 -0.147 0.000 1.179 146 P CA 0.267 63.235 63.100 -0.220 0.000 0.763 146 P CB 0.320 31.815 31.700 -0.342 0.000 0.806 147 L N 1.766 122.894 121.223 -0.158 0.000 2.356 147 L HA 0.627 4.966 4.340 -0.001 0.000 0.277 147 L C 0.162 176.961 176.870 -0.120 0.000 0.996 147 L CA -1.074 53.695 54.840 -0.118 0.000 0.822 147 L CB 1.932 43.911 42.059 -0.133 0.000 1.256 147 L HN 0.300 nan 8.230 nan 0.000 0.413 148 A N 5.483 128.237 122.820 -0.110 0.000 2.269 148 A HA 0.708 5.027 4.320 -0.001 0.000 0.302 148 A C -0.471 177.014 177.584 -0.165 0.000 1.266 148 A CA -0.345 51.567 52.037 -0.209 0.000 0.894 148 A CB 0.198 19.086 19.000 -0.185 0.000 1.147 148 A HN 0.683 nan 8.150 nan 0.000 0.537 149 L N 3.653 124.783 121.223 -0.155 0.000 2.287 149 L HA 0.531 4.870 4.340 -0.001 0.000 0.287 149 L C 0.180 177.052 176.870 0.004 0.000 1.022 149 L CA -0.339 54.469 54.840 -0.053 0.000 0.814 149 L CB 1.265 43.322 42.059 -0.004 0.000 1.217 149 L HN 0.734 nan 8.230 nan 0.000 0.420 150 R N 3.208 123.724 120.500 0.026 0.000 2.562 150 R HA 0.489 4.829 4.340 -0.001 0.000 0.298 150 R C -2.568 173.797 176.300 0.109 0.000 0.961 150 R CA -2.072 54.059 56.100 0.052 0.000 0.881 150 R CB 1.429 31.735 30.300 0.009 0.000 1.159 150 R HN 0.268 nan 8.270 nan 0.000 0.450 151 P HA -0.082 nan 4.420 nan 0.000 0.264 151 P C 0.722 178.069 177.300 0.077 0.000 1.179 151 P CA 1.147 64.325 63.100 0.130 0.000 0.763 151 P CB 0.558 32.336 31.700 0.129 0.000 0.806 152 G N 1.622 110.460 108.800 0.063 0.000 2.241 152 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.244 152 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.244 152 G C 0.238 175.164 174.900 0.042 0.000 0.998 152 G CA 0.332 45.460 45.100 0.046 0.000 0.621 152 G HN 0.680 nan 8.290 nan 0.000 0.519 153 M N 0.621 120.251 119.600 0.049 0.000 2.240 153 M HA 0.657 5.136 4.480 -0.001 0.000 0.333 153 M C 0.535 176.860 176.300 0.042 0.000 1.110 153 M CA -0.324 54.999 55.300 0.038 0.000 1.173 153 M CB 0.553 33.171 32.600 0.031 0.000 1.458 153 M HN -0.002 nan 8.290 nan 0.000 0.458 154 L N 3.022 124.265 121.223 0.033 0.000 2.565 154 L HA 0.049 4.388 4.340 -0.001 0.000 0.275 154 L C 0.674 177.569 176.870 0.042 0.000 1.137 154 L CA -0.095 54.766 54.840 0.035 0.000 0.915 154 L CB 0.174 42.249 42.059 0.027 0.000 1.232 154 L HN 0.821 nan 8.230 nan 0.000 0.473 155 I N 1.631 122.237 120.570 0.061 0.000 4.035 155 I HA 0.398 4.567 4.170 -0.001 0.000 0.321 155 I C 0.824 176.998 176.117 0.095 0.000 1.289 155 I CA 0.320 61.676 61.300 0.093 0.000 1.236 155 I CB 0.544 38.636 38.000 0.154 0.000 1.076 155 I HN 0.581 nan 8.210 nan 0.000 0.418 156 G N -0.071 108.767 108.800 0.064 0.000 2.341 156 G HA2 0.661 4.620 3.960 -0.001 0.000 0.299 156 G HA3 0.661 4.620 3.960 -0.001 0.000 0.299 156 G C -1.932 172.987 174.900 0.032 0.000 1.274 156 G CA -0.095 45.039 45.100 0.057 0.000 0.853 156 G HN 0.364 nan 8.290 nan 0.000 0.493 157 A N -0.809 122.021 122.820 0.017 0.000 2.515 157 A HA 0.848 5.167 4.320 -0.001 0.000 0.298 157 A C -1.158 176.387 177.584 -0.065 0.000 1.059 157 A CA -0.530 51.502 52.037 -0.009 0.000 0.698 157 A CB 1.430 20.431 19.000 0.002 0.000 1.289 157 A HN 0.955 nan 8.150 nan 0.000 0.404 158 L N 1.811 122.959 121.223 -0.125 0.000 2.329 158 L HA 0.695 5.034 4.340 -0.001 0.000 0.279 158 L C 0.460 177.053 176.870 -0.462 0.000 1.014 158 L CA -0.518 54.118 54.840 -0.339 0.000 0.814 158 L CB 2.150 43.938 42.059 -0.452 0.000 1.257 158 L HN 0.871 nan 8.230 nan 0.000 0.424 159 S N 1.058 116.431 115.700 -0.544 0.000 2.638 159 S HA 0.822 5.291 4.470 -0.001 0.000 0.302 159 S C -0.978 173.228 174.600 -0.656 0.000 1.096 159 S CA -0.697 57.257 58.200 -0.410 0.000 0.953 159 S CB 1.784 64.918 63.200 -0.110 0.000 1.107 159 S HN 0.287 nan 8.310 nan 0.000 0.503 160 F N -0.004 119.913 119.950 -0.054 0.000 2.556 160 F HA 0.602 5.128 4.527 -0.001 0.000 0.314 160 F C 0.087 175.809 175.800 -0.130 0.000 1.106 160 F CA -0.544 57.373 58.000 -0.139 0.000 0.911 160 F CB 2.256 41.098 39.000 -0.264 0.000 1.190 160 F HN 0.729 nan 8.300 nan 0.000 0.448 161 E N 4.049 124.286 120.200 0.062 0.000 2.244 161 E HA 0.414 4.763 4.350 -0.001 0.000 0.260 161 E C -2.731 173.865 176.600 -0.007 0.000 0.884 161 E CA -2.599 53.833 56.400 0.053 0.000 0.777 161 E CB 1.975 31.796 29.700 0.201 0.000 1.197 161 E HN 0.140 nan 8.360 nan 0.000 0.416 162 P HA 0.002 nan 4.420 nan 0.000 0.266 162 P C -0.593 176.745 177.300 0.064 0.000 1.195 162 P CA 0.262 63.373 63.100 0.018 0.000 0.768 162 P CB 0.541 32.285 31.700 0.074 0.000 0.838 163 L N 1.457 122.729 121.223 0.081 0.000 2.416 163 L HA 0.203 4.542 4.340 -0.001 0.000 0.262 163 L C 1.985 178.902 176.870 0.078 0.000 1.093 163 L CA -0.253 54.633 54.840 0.076 0.000 0.801 163 L CB 0.644 42.745 42.059 0.070 0.000 1.191 163 L HN 0.419 nan 8.230 nan 0.000 0.459 164 S N -0.289 115.451 115.700 0.066 0.000 2.383 164 S HA -0.031 4.438 4.470 -0.001 0.000 0.229 164 S C 0.694 175.329 174.600 0.059 0.000 1.030 164 S CA 0.712 58.947 58.200 0.058 0.000 1.002 164 S CB -0.336 62.893 63.200 0.049 0.000 0.829 164 S HN 0.846 nan 8.310 nan 0.000 0.467 165 G N 0.315 109.151 108.800 0.060 0.000 2.708 165 G HA2 0.599 4.558 3.960 -0.001 0.000 0.289 165 G HA3 0.599 4.558 3.960 -0.001 0.000 0.289 165 G C -3.536 171.403 174.900 0.064 0.000 1.416 165 G CA -1.745 43.390 45.100 0.058 0.000 0.829 165 G HN 0.065 nan 8.290 nan 0.000 0.480 166 P HA 0.380 nan 4.420 nan 0.000 0.267 166 P C 0.281 177.613 177.300 0.053 0.000 1.209 166 P CA 0.091 63.228 63.100 0.062 0.000 0.763 166 P CB 0.938 32.669 31.700 0.051 0.000 0.816 167 A N 3.566 126.420 122.820 0.057 0.000 2.565 167 A HA -0.007 4.312 4.320 -0.001 0.000 0.237 167 A C 1.506 179.115 177.584 0.042 0.000 1.053 167 A CA 0.084 52.151 52.037 0.051 0.000 0.755 167 A CB -0.237 18.798 19.000 0.059 0.000 0.980 167 A HN 0.448 nan 8.150 nan 0.000 0.506 168 V N 2.860 122.794 119.914 0.035 0.000 2.591 168 V HA -0.028 4.091 4.120 -0.001 0.000 0.249 168 V C 1.414 177.522 176.094 0.023 0.000 1.053 168 V CA 1.724 64.039 62.300 0.026 0.000 1.068 168 V CB -0.651 31.185 31.823 0.022 0.000 0.689 168 V HN 0.787 nan 8.190 nan 0.000 0.462 169 R N 0.846 121.364 120.500 0.029 0.000 2.748 169 R HA 0.299 4.639 4.340 -0.001 0.000 0.283 169 R C -2.598 173.726 176.300 0.041 0.000 1.507 169 R CA -1.201 54.912 56.100 0.023 0.000 1.666 169 R CB 0.953 31.262 30.300 0.014 0.000 1.237 169 R HN 0.372 nan 8.270 nan 0.000 0.633 170 P HA -0.025 nan 4.420 nan 0.000 0.276 170 P C 0.137 177.507 177.300 0.117 0.000 1.244 170 P CA -0.390 62.768 63.100 0.096 0.000 0.801 170 P CB 0.914 32.666 31.700 0.086 0.000 1.006 171 Y N 2.165 122.500 120.300 0.060 0.000 2.165 171 Y HA -0.274 4.275 4.550 -0.001 0.000 0.286 171 Y C 2.278 178.212 175.900 0.056 0.000 1.155 171 Y CA 2.519 60.668 58.100 0.082 0.000 1.164 171 Y CB -0.408 38.150 38.460 0.164 0.000 0.978 171 Y HN 0.403 nan 8.280 nan 0.000 0.513 172 N N 0.343 119.130 118.700 0.144 0.000 2.381 172 N HA -0.166 4.573 4.740 -0.001 0.000 0.182 172 N C 1.356 176.844 175.510 -0.036 0.000 1.025 172 N CA 1.414 54.488 53.050 0.041 0.000 0.888 172 N CB -0.554 37.957 38.487 0.040 0.000 0.965 172 N HN 0.413 nan 8.380 nan 0.000 0.438 173 R N -0.096 120.382 120.500 -0.035 0.000 2.312 173 R HA 0.158 4.497 4.340 -0.001 0.000 0.205 173 R C 0.474 176.723 176.300 -0.084 0.000 0.904 173 R CA -0.392 55.678 56.100 -0.050 0.000 1.052 173 R CB 0.262 30.547 30.300 -0.025 0.000 1.014 173 R HN 0.152 nan 8.270 nan 0.000 0.503 174 R N 2.474 122.892 120.500 -0.137 0.000 2.370 174 R HA -0.046 4.294 4.340 -0.001 0.000 0.309 174 R C 0.867 177.067 176.300 -0.166 0.000 1.059 174 R CA 0.143 56.150 56.100 -0.155 0.000 0.981 174 R CB 0.559 30.729 30.300 -0.218 0.000 0.972 174 R HN 0.261 nan 8.270 nan 0.000 0.437 175 E N 2.714 122.847 120.200 -0.111 0.000 2.085 175 E HA -0.250 4.099 4.350 -0.001 0.000 0.194 175 E C 0.155 176.687 176.600 -0.112 0.000 0.994 175 E CA 1.574 57.916 56.400 -0.095 0.000 0.801 175 E CB -0.068 29.593 29.700 -0.065 0.000 0.743 175 E HN 0.750 nan 8.360 nan 0.000 0.453 176 D N 0.799 121.127 120.400 -0.119 0.000 2.463 176 D HA 0.241 4.881 4.640 -0.001 0.000 0.224 176 D C -0.044 176.160 176.300 -0.160 0.000 1.174 176 D CA -0.296 53.635 54.000 -0.115 0.000 0.829 176 D CB 0.040 40.794 40.800 -0.077 0.000 0.993 176 D HN 0.240 nan 8.370 nan 0.000 0.497 177 A N 0.790 123.453 122.820 -0.263 0.000 2.462 177 A HA 0.226 4.546 4.320 -0.001 0.000 0.243 177 A C 1.036 178.469 177.584 -0.251 0.000 1.076 177 A CA -0.285 51.512 52.037 -0.400 0.000 0.773 177 A CB 0.543 18.878 19.000 -1.109 0.000 1.010 177 A HN 0.173 nan 8.150 nan 0.000 0.493 178 K N 0.780 121.055 120.400 -0.209 0.000 2.334 178 K HA 0.098 4.417 4.320 -0.001 0.000 0.195 178 K C -0.368 175.992 176.600 -0.400 0.000 1.045 178 K CA 0.974 57.008 56.287 -0.422 0.000 1.004 178 K CB 0.310 32.331 32.500 -0.798 0.000 0.837 178 K HN 0.794 nan 8.250 nan 0.000 0.510 179 Y N 1.231 121.748 120.300 0.361 0.000 2.720 179 Y HA 0.273 4.822 4.550 -0.001 0.000 0.268 179 Y C -0.171 175.971 175.900 0.404 0.000 1.142 179 Y CA -0.954 57.383 58.100 0.394 0.000 1.193 179 Y CB 0.397 39.136 38.460 0.465 0.000 1.176 179 Y HN -0.234 nan 8.280 nan 0.000 0.542 180 R N 1.110 121.829 120.500 0.364 0.000 2.585 180 R HA -0.053 4.287 4.340 -0.001 0.000 0.275 180 R C 0.330 176.597 176.300 -0.056 0.000 1.018 180 R CA 0.431 56.604 56.100 0.122 0.000 1.072 180 R CB -0.113 30.211 30.300 0.040 0.000 0.953 180 R HN 0.465 nan 8.270 nan 0.000 0.419 181 N N 1.209 119.747 118.700 -0.270 0.000 2.716 181 N HA -0.255 4.484 4.740 -0.001 0.000 0.250 181 N C -0.483 174.944 175.510 -0.137 0.000 1.033 181 N CA 0.607 53.501 53.050 -0.260 0.000 0.727 181 N CB -0.449 37.948 38.487 -0.151 0.000 0.950 181 N HN 0.580 nan 8.380 nan 0.000 0.541 182 Q N 0.458 120.203 119.800 -0.092 0.000 2.300 182 Q HA -0.028 4.311 4.340 -0.001 0.000 0.280 182 Q C 0.489 176.508 176.000 0.032 0.000 1.033 182 Q CA 0.524 56.373 55.803 0.077 0.000 0.903 182 Q CB 0.843 29.753 28.738 0.286 0.000 1.195 182 Q HN 0.485 nan 8.270 nan 0.000 0.386 183 Q N 2.158 121.972 119.800 0.023 0.000 2.126 183 Q HA 0.314 4.654 4.340 -0.001 0.000 0.233 183 Q C -0.310 175.686 176.000 -0.007 0.000 0.788 183 Q CA 0.344 56.148 55.803 0.002 0.000 0.968 183 Q CB 1.335 30.065 28.738 -0.014 0.000 1.163 183 Q HN 0.818 nan 8.270 nan 0.000 0.471 184 G N -0.684 108.113 108.800 -0.005 0.000 2.735 184 G HA2 0.596 4.555 3.960 -0.001 0.000 0.301 184 G HA3 0.596 4.555 3.960 -0.001 0.000 0.301 184 G C -0.960 173.906 174.900 -0.057 0.000 1.279 184 G CA -0.478 44.604 45.100 -0.030 0.000 1.019 184 G HN 0.134 nan 8.290 nan 0.000 0.497 185 A N 0.328 123.091 122.820 -0.096 0.000 2.993 185 A HA 0.440 4.760 4.320 -0.001 0.000 0.281 185 A C 0.445 177.979 177.584 -0.084 0.000 1.847 185 A CA -0.162 51.794 52.037 -0.135 0.000 1.470 185 A CB -0.961 17.929 19.000 -0.184 0.000 1.028 185 A HN 0.592 nan 8.150 nan 0.000 0.604 186 V N 2.240 122.122 119.914 -0.054 0.000 2.529 186 V HA 0.276 4.395 4.120 -0.001 0.000 0.292 186 V C 1.236 177.328 176.094 -0.003 0.000 1.028 186 V CA 0.201 62.504 62.300 0.005 0.000 1.074 186 V CB 0.243 32.117 31.823 0.084 0.000 0.958 186 V HN 0.910 nan 8.190 nan 0.000 0.481 187 A N 4.553 127.385 122.820 0.019 0.000 2.409 187 A HA 0.380 4.699 4.320 -0.001 0.000 0.246 187 A C 0.873 178.526 177.584 0.115 0.000 1.099 187 A CA 0.324 52.379 52.037 0.030 0.000 0.789 187 A CB 0.155 19.163 19.000 0.014 0.000 1.053 187 A HN 1.013 nan 8.150 nan 0.000 0.503 188 S N -0.709 115.070 115.700 0.131 0.000 2.560 188 S HA 0.164 4.634 4.470 -0.001 0.000 0.284 188 S C 0.592 175.311 174.600 0.199 0.000 1.327 188 S CA 0.032 58.349 58.200 0.195 0.000 1.055 188 S CB 0.051 63.348 63.200 0.162 0.000 0.868 188 S HN 0.551 nan 8.310 nan 0.000 0.506 189 R N 3.269 123.917 120.500 0.246 0.000 2.767 189 R HA 0.282 4.621 4.340 -0.001 0.000 0.377 189 R C 1.013 177.341 176.300 0.047 0.000 1.151 189 R CA -0.237 55.920 56.100 0.096 0.000 1.046 189 R CB -0.126 30.163 30.300 -0.018 0.000 1.404 189 R HN 0.689 nan 8.270 nan 0.000 0.580 190 I N 2.360 122.979 120.570 0.083 0.000 2.423 190 I HA -0.301 3.868 4.170 -0.001 0.000 0.254 190 I C 1.878 178.008 176.117 0.022 0.000 1.151 190 I CA 1.740 63.073 61.300 0.055 0.000 1.421 190 I CB 0.003 38.041 38.000 0.064 0.000 1.079 190 I HN 0.305 nan 8.210 nan 0.000 0.431 191 D N -0.074 120.335 120.400 0.015 0.000 2.351 191 D HA -0.224 4.415 4.640 -0.001 0.000 0.216 191 D C 1.429 177.721 176.300 -0.013 0.000 0.968 191 D CA 0.759 54.758 54.000 -0.001 0.000 0.899 191 D CB -0.383 40.415 40.800 -0.004 0.000 0.907 191 D HN 0.345 nan 8.370 nan 0.000 0.514 192 K N 0.441 120.827 120.400 -0.024 0.000 2.487 192 K HA 0.032 4.351 4.320 -0.001 0.000 0.192 192 K C 0.139 176.719 176.600 -0.034 0.000 1.027 192 K CA -0.085 56.178 56.287 -0.041 0.000 1.054 192 K CB 0.100 32.554 32.500 -0.075 0.000 0.824 192 K HN 0.200 nan 8.250 nan 0.000 0.510 193 D N 0.000 120.389 120.400 -0.018 0.000 6.856 193 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 193 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 193 D CB 0.000 40.803 40.800 0.005 0.000 0.688 193 D HN 0.000 nan 8.370 nan 0.000 0.683