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 1qgt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDIDPYKEFG ATVELLSFLP SDFFPSVRDL LDTASALYRE ALESPEHCSP DATA SEQUENCE HHTALRQAIL CWGELMTLAT WVGNNLEDPA SRDLVVNYVN TNMGLKIRQL DATA SEQUENCE LWFHISCLTF GRETVLEYLV SFGVWIRTPP AYRPPNAPIL ST 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 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 D N 4.143 124.544 120.400 0.001 0.000 2.479 2 D HA 0.458 5.098 4.640 0.000 0.000 0.247 2 D C -0.247 176.053 176.300 0.001 0.000 1.119 2 D CA -0.150 53.852 54.000 0.003 0.000 0.922 2 D CB 0.972 41.776 40.800 0.006 0.000 1.014 2 D HN 0.508 nan 8.370 nan 0.000 0.510 3 I N 0.937 121.505 120.570 -0.003 0.000 2.352 3 I HA 0.126 4.296 4.170 0.000 0.000 0.290 3 I C 0.628 176.740 176.117 -0.009 0.000 1.036 3 I CA -0.279 61.016 61.300 -0.008 0.000 1.336 3 I CB 0.904 38.896 38.000 -0.013 0.000 1.407 3 I HN 0.122 nan 8.210 nan 0.000 0.497 4 D N 9.189 129.586 120.400 -0.005 0.000 2.280 4 D HA 0.244 4.884 4.640 0.000 0.000 0.243 4 D C -1.661 174.611 176.300 -0.046 0.000 1.129 4 D CA -2.006 51.996 54.000 0.003 0.000 0.848 4 D CB 2.183 43.004 40.800 0.034 0.000 1.107 4 D HN 0.186 nan 8.370 nan 0.000 0.471 5 P HA -0.177 nan 4.420 nan 0.000 0.217 5 P C 0.468 177.488 177.300 -0.468 0.000 1.158 5 P CA 1.479 64.349 63.100 -0.385 0.000 0.887 5 P CB -0.031 31.244 31.700 -0.708 0.000 0.792 6 Y N -1.595 118.639 120.300 -0.110 0.000 2.466 6 Y HA 0.185 4.735 4.550 0.000 0.000 0.272 6 Y C 2.226 178.099 175.900 -0.045 0.000 1.169 6 Y CA 0.043 58.032 58.100 -0.184 0.000 1.285 6 Y CB -0.527 37.660 38.460 -0.455 0.000 1.078 6 Y HN -0.110 nan 8.280 nan 0.000 0.523 7 K N 1.652 122.104 120.400 0.086 0.000 1.973 7 K HA -0.252 4.068 4.320 0.000 0.000 0.212 7 K C 2.126 178.750 176.600 0.041 0.000 1.047 7 K CA 2.052 58.373 56.287 0.056 0.000 0.937 7 K CB -0.134 32.378 32.500 0.020 0.000 0.721 7 K HN 0.530 nan 8.250 nan 0.000 0.440 8 E N -0.375 119.812 120.200 -0.021 0.000 2.273 8 E HA -0.210 4.140 4.350 0.000 0.000 0.198 8 E C 0.745 177.214 176.600 -0.218 0.000 1.002 8 E CA 1.167 57.469 56.400 -0.162 0.000 0.828 8 E CB -0.287 29.227 29.700 -0.310 0.000 0.747 8 E HN 0.318 nan 8.360 nan 0.000 0.491 9 F N 0.648 120.628 119.950 0.050 0.000 2.701 9 F HA 0.372 4.899 4.527 0.000 0.000 0.295 9 F C 1.555 177.488 175.800 0.223 0.000 1.165 9 F CA 0.321 58.411 58.000 0.150 0.000 1.399 9 F CB 0.766 39.929 39.000 0.272 0.000 0.996 9 F HN 0.197 nan 8.300 nan 0.000 0.513 10 G N 0.181 109.121 108.800 0.233 0.000 2.196 10 G HA2 -0.223 3.737 3.960 0.000 0.000 0.268 10 G HA3 -0.223 3.737 3.960 0.000 0.000 0.268 10 G C 0.482 175.484 174.900 0.171 0.000 0.975 10 G CA 0.304 45.517 45.100 0.189 0.000 0.648 10 G HN 0.736 nan 8.290 nan 0.000 0.538 11 A N -1.957 120.959 122.820 0.160 0.000 3.540 11 A HA 1.037 5.357 4.320 0.000 0.000 0.180 11 A C 0.357 177.937 177.584 -0.006 0.000 1.231 11 A CA 0.671 52.733 52.037 0.041 0.000 0.873 11 A CB 1.446 20.413 19.000 -0.054 0.000 1.548 11 A HN 1.842 nan 8.150 nan 0.000 0.570 12 T N -2.479 112.016 114.554 -0.097 0.000 3.343 12 T HA 0.248 4.598 4.350 0.000 0.000 0.383 12 T C 0.457 175.074 174.700 -0.138 0.000 1.615 12 T CA 0.297 62.371 62.100 -0.043 0.000 1.153 12 T CB 0.623 69.470 68.868 -0.035 0.000 1.434 12 T HN 1.683 nan 8.240 nan 0.000 0.476 13 V N 3.568 123.476 119.914 -0.010 0.000 2.311 13 V HA -0.202 3.918 4.120 0.000 0.000 0.256 13 V C 2.155 178.186 176.094 -0.106 0.000 1.077 13 V CA 3.267 65.533 62.300 -0.057 0.000 1.067 13 V CB -0.523 31.339 31.823 0.065 0.000 0.659 13 V HN 0.996 nan 8.190 nan 0.000 0.451 14 E N -0.663 119.499 120.200 -0.063 0.000 2.058 14 E HA -0.232 4.118 4.350 0.000 0.000 0.194 14 E C 1.904 178.440 176.600 -0.106 0.000 0.997 14 E CA 1.808 58.185 56.400 -0.037 0.000 0.801 14 E CB -0.424 29.271 29.700 -0.008 0.000 0.746 14 E HN 0.589 nan 8.360 nan 0.000 0.450 15 L N 0.299 121.374 121.223 -0.247 0.000 2.017 15 L HA -0.139 4.201 4.340 0.000 0.000 0.208 15 L C 1.952 178.536 176.870 -0.477 0.000 1.073 15 L CA 1.594 56.110 54.840 -0.540 0.000 0.745 15 L CB -0.437 41.354 42.059 -0.446 0.000 0.894 15 L HN 0.182 nan 8.230 nan 0.000 0.432 16 L N -0.398 120.627 121.223 -0.331 0.000 2.187 16 L HA -0.233 4.107 4.340 0.000 0.000 0.213 16 L C 2.694 179.520 176.870 -0.074 0.000 1.100 16 L CA 1.338 56.039 54.840 -0.231 0.000 0.765 16 L CB -0.765 41.024 42.059 -0.450 0.000 0.904 16 L HN 0.573 nan 8.230 nan 0.000 0.437 17 S N -0.176 115.508 115.700 -0.026 0.000 2.420 17 S HA -0.245 4.225 4.470 0.000 0.000 0.237 17 S C 1.911 176.636 174.600 0.207 0.000 1.023 17 S CA 0.968 59.224 58.200 0.092 0.000 0.991 17 S CB -0.606 62.667 63.200 0.123 0.000 0.792 17 S HN 0.295 nan 8.310 nan 0.000 0.488 18 F N 1.834 121.744 119.950 -0.067 0.000 2.091 18 F HA 0.134 4.661 4.527 0.000 0.000 0.299 18 F C 1.377 177.075 175.800 -0.170 0.000 1.103 18 F CA -0.057 57.909 58.000 -0.057 0.000 1.228 18 F CB -1.133 37.850 39.000 -0.029 0.000 0.984 18 F HN 0.211 nan 8.300 nan 0.000 0.477 19 L N 2.026 123.136 121.223 -0.189 0.000 2.462 19 L HA 0.122 4.462 4.340 0.000 0.000 0.272 19 L C -2.049 174.620 176.870 -0.336 0.000 1.166 19 L CA -1.779 52.626 54.840 -0.726 0.000 0.880 19 L CB 0.046 41.489 42.059 -1.028 0.000 1.142 19 L HN -0.193 nan 8.230 nan 0.000 0.473 20 P HA 0.104 nan 4.420 nan 0.000 0.271 20 P C 0.477 177.837 177.300 0.098 0.000 1.220 20 P CA -0.084 63.005 63.100 -0.018 0.000 0.768 20 P CB 1.128 32.869 31.700 0.069 0.000 0.848 21 S N 2.323 118.137 115.700 0.191 0.000 2.390 21 S HA -0.225 4.245 4.470 0.000 0.000 0.234 21 S C 1.070 175.842 174.600 0.286 0.000 1.063 21 S CA 2.116 60.484 58.200 0.281 0.000 1.108 21 S CB -0.972 62.315 63.200 0.146 0.000 0.975 21 S HN 0.728 nan 8.310 nan 0.000 0.442 22 D N 0.219 120.725 120.400 0.176 0.000 2.826 22 D HA 0.030 4.670 4.640 0.000 0.000 0.247 22 D C 0.405 176.791 176.300 0.143 0.000 1.238 22 D CA -0.097 53.985 54.000 0.138 0.000 0.894 22 D CB -0.552 40.310 40.800 0.104 0.000 1.100 22 D HN 0.523 nan 8.370 nan 0.000 0.453 23 F N -0.392 119.487 119.950 -0.119 0.000 2.729 23 F HA 0.350 4.877 4.527 0.000 0.000 0.304 23 F C -0.265 175.242 175.800 -0.488 0.000 1.008 23 F CA -0.859 56.945 58.000 -0.328 0.000 1.188 23 F CB 0.218 38.916 39.000 -0.504 0.000 0.980 23 F HN -0.259 nan 8.300 nan 0.000 0.627 24 F N 4.943 124.700 119.950 -0.321 0.000 2.538 24 F HA 0.313 4.840 4.527 0.000 0.000 0.371 24 F C -1.570 174.011 175.800 -0.365 0.000 1.087 24 F CA -2.212 55.475 58.000 -0.523 0.000 1.250 24 F CB -0.535 38.309 39.000 -0.260 0.000 1.110 24 F HN -0.065 nan 8.300 nan 0.000 0.570 25 P HA 0.038 nan 4.420 nan 0.000 0.275 25 P C -0.493 176.766 177.300 -0.069 0.000 1.270 25 P CA -0.519 62.497 63.100 -0.141 0.000 0.791 25 P CB 0.420 32.040 31.700 -0.133 0.000 1.089 26 S N -0.845 114.815 115.700 -0.067 0.000 2.552 26 S HA 0.012 4.482 4.470 0.000 0.000 0.289 26 S C 1.490 176.018 174.600 -0.120 0.000 1.304 26 S CA -0.522 57.634 58.200 -0.075 0.000 1.063 26 S CB -0.301 62.870 63.200 -0.048 0.000 0.848 26 S HN 0.216 nan 8.310 nan 0.000 0.499 27 V N 4.026 123.814 119.914 -0.210 0.000 2.250 27 V HA -0.274 3.846 4.120 0.000 0.000 0.250 27 V C 2.823 178.787 176.094 -0.216 0.000 1.060 27 V CA 2.653 64.733 62.300 -0.366 0.000 1.030 27 V CB -1.229 30.140 31.823 -0.757 0.000 0.643 27 V HN 1.015 nan 8.190 nan 0.000 0.445 28 R N 0.735 121.167 120.500 -0.113 0.000 2.196 28 R HA -0.234 4.106 4.340 0.000 0.000 0.227 28 R C 2.004 178.279 176.300 -0.043 0.000 1.108 28 R CA 2.630 58.709 56.100 -0.036 0.000 0.884 28 R CB -1.278 29.022 30.300 -0.000 0.000 0.839 28 R HN 0.537 nan 8.270 nan 0.000 0.431 29 D N 0.037 120.414 120.400 -0.039 0.000 2.242 29 D HA -0.235 4.405 4.640 0.000 0.000 0.190 29 D C 1.914 178.191 176.300 -0.038 0.000 1.012 29 D CA 1.667 55.647 54.000 -0.033 0.000 0.875 29 D CB -0.341 40.437 40.800 -0.037 0.000 0.922 29 D HN 0.182 nan 8.370 nan 0.000 0.448 30 L N 0.342 121.531 121.223 -0.057 0.000 1.956 30 L HA -0.185 4.155 4.340 0.000 0.000 0.216 30 L C 2.749 179.589 176.870 -0.051 0.000 1.073 30 L CA 1.309 56.116 54.840 -0.055 0.000 0.762 30 L CB -1.267 40.744 42.059 -0.080 0.000 0.889 30 L HN 0.180 nan 8.230 nan 0.000 0.433 31 L N -0.538 120.646 121.223 -0.064 0.000 1.990 31 L HA -0.293 4.047 4.340 0.000 0.000 0.213 31 L C 2.389 179.259 176.870 0.000 0.000 1.072 31 L CA 1.532 56.357 54.840 -0.024 0.000 0.755 31 L CB -0.906 41.150 42.059 -0.004 0.000 0.889 31 L HN 0.291 nan 8.230 nan 0.000 0.432 32 D N -0.115 120.284 120.400 -0.002 0.000 2.126 32 D HA -0.184 4.456 4.640 0.000 0.000 0.190 32 D C 2.154 178.460 176.300 0.010 0.000 1.001 32 D CA 2.132 56.136 54.000 0.006 0.000 0.841 32 D CB -0.438 40.363 40.800 0.001 0.000 0.949 32 D HN 0.322 nan 8.370 nan 0.000 0.446 33 T N 0.496 115.052 114.554 0.003 0.000 2.915 33 T HA -0.034 4.316 4.350 0.000 0.000 0.269 33 T C 1.951 176.693 174.700 0.071 0.000 1.071 33 T CA 1.201 63.311 62.100 0.016 0.000 1.132 33 T CB -0.190 68.674 68.868 -0.007 0.000 0.878 33 T HN 0.216 nan 8.240 nan 0.000 0.479 34 A N 1.344 124.200 122.820 0.060 0.000 1.855 34 A HA -0.065 4.255 4.320 0.000 0.000 0.215 34 A C 2.564 180.245 177.584 0.162 0.000 1.191 34 A CA 1.920 54.033 52.037 0.127 0.000 0.613 34 A CB -1.154 17.854 19.000 0.013 0.000 0.829 34 A HN 0.446 nan 8.150 nan 0.000 0.442 35 S N -0.464 115.282 115.700 0.077 0.000 2.419 35 S HA -0.003 4.467 4.470 0.000 0.000 0.233 35 S C 2.034 176.649 174.600 0.025 0.000 1.016 35 S CA 1.419 59.652 58.200 0.055 0.000 0.974 35 S CB -0.449 62.773 63.200 0.037 0.000 0.786 35 S HN 0.777 nan 8.310 nan 0.000 0.492 36 A N 0.916 123.746 122.820 0.017 0.000 1.930 36 A HA 0.167 4.487 4.320 0.000 0.000 0.217 36 A C 1.552 179.080 177.584 -0.094 0.000 1.175 36 A CA 1.313 53.335 52.037 -0.025 0.000 0.627 36 A CB -0.328 18.662 19.000 -0.018 0.000 0.815 36 A HN 0.625 nan 8.150 nan 0.000 0.443 37 L N -4.200 116.932 121.223 -0.151 0.000 3.267 37 L HA 0.434 4.774 4.340 0.000 0.000 0.289 37 L C 0.093 176.333 176.870 -1.049 0.000 1.260 37 L CA -0.091 54.433 54.840 -0.527 0.000 1.034 37 L CB 0.173 41.853 42.059 -0.632 0.000 1.413 37 L HN 0.277 nan 8.230 nan 0.000 0.594 38 Y N -1.895 118.389 120.300 -0.027 0.000 2.861 38 Y HA 0.163 4.713 4.550 0.000 0.000 0.284 38 Y C 2.055 177.964 175.900 0.014 0.000 1.006 38 Y CA -0.715 57.382 58.100 -0.005 0.000 1.245 38 Y CB 0.197 38.617 38.460 -0.066 0.000 1.415 38 Y HN -0.025 nan 8.280 nan 0.000 0.586 39 R N 1.675 122.229 120.500 0.091 0.000 2.168 39 R HA -0.256 4.084 4.340 0.000 0.000 0.242 39 R C 1.912 178.250 176.300 0.064 0.000 1.123 39 R CA 2.610 58.749 56.100 0.065 0.000 0.928 39 R CB -0.341 29.975 30.300 0.028 0.000 0.873 39 R HN 0.152 nan 8.270 nan 0.000 0.434 40 E N -0.108 120.114 120.200 0.037 0.000 2.054 40 E HA -0.289 4.061 4.350 0.000 0.000 0.225 40 E C 1.847 178.484 176.600 0.062 0.000 1.048 40 E CA 2.143 58.562 56.400 0.032 0.000 0.899 40 E CB -1.092 28.611 29.700 0.006 0.000 0.801 40 E HN 0.483 nan 8.360 nan 0.000 0.495 41 A N 0.742 123.623 122.820 0.102 0.000 1.859 41 A HA -0.251 4.069 4.320 0.000 0.000 0.218 41 A C 2.658 180.340 177.584 0.165 0.000 1.209 41 A CA 2.425 54.547 52.037 0.142 0.000 0.639 41 A CB -1.222 17.955 19.000 0.296 0.000 0.835 41 A HN 0.355 nan 8.150 nan 0.000 0.450 42 L N -0.661 120.691 121.223 0.216 0.000 2.034 42 L HA -0.311 4.029 4.340 0.000 0.000 0.217 42 L C 2.650 179.574 176.870 0.089 0.000 1.077 42 L CA 2.144 57.078 54.840 0.156 0.000 0.769 42 L CB -0.754 41.373 42.059 0.113 0.000 0.890 42 L HN 0.527 nan 8.230 nan 0.000 0.435 43 E N -0.373 119.868 120.200 0.069 0.000 2.208 43 E HA -0.081 4.269 4.350 0.000 0.000 0.193 43 E C 1.323 177.935 176.600 0.020 0.000 0.988 43 E CA 0.586 57.009 56.400 0.037 0.000 0.828 43 E CB -0.032 29.686 29.700 0.030 0.000 0.763 43 E HN 0.494 nan 8.360 nan 0.000 0.478 44 S N 2.166 117.879 115.700 0.021 0.000 2.540 44 S HA -0.052 4.418 4.470 0.000 0.000 0.272 44 S C -1.775 172.808 174.600 -0.029 0.000 1.357 44 S CA -0.586 57.611 58.200 -0.006 0.000 1.011 44 S CB 0.575 63.768 63.200 -0.013 0.000 0.852 44 S HN -0.068 nan 8.310 nan 0.000 0.535 45 P HA 0.316 nan 4.420 nan 0.000 0.274 45 P C -1.057 176.156 177.300 -0.145 0.000 1.673 45 P CA -0.144 62.907 63.100 -0.083 0.000 1.193 45 P CB -0.262 31.401 31.700 -0.061 0.000 1.571 46 E N 0.080 120.191 120.200 -0.148 0.000 2.260 46 E HA 0.213 4.563 4.350 0.000 0.000 0.266 46 E C -0.871 175.629 176.600 -0.167 0.000 0.887 46 E CA -0.922 55.352 56.400 -0.211 0.000 0.777 46 E CB 0.432 30.078 29.700 -0.091 0.000 1.205 46 E HN 0.220 nan 8.360 nan 0.000 0.414 47 H N 0.416 119.477 119.070 -0.014 0.000 3.140 47 H HA -0.025 4.531 4.556 0.000 0.000 0.316 47 H C 0.350 175.641 175.328 -0.061 0.000 0.986 47 H CA -0.217 55.827 56.048 -0.006 0.000 1.397 47 H CB 0.275 30.042 29.762 0.009 0.000 1.377 47 H HN 0.568 nan 8.280 nan 0.000 0.585 48 C N 1.497 120.778 119.300 -0.030 0.000 2.735 48 C HA 0.255 4.715 4.460 0.000 0.000 0.271 48 C C 0.614 175.511 174.990 -0.154 0.000 1.281 48 C CA 0.863 59.709 59.018 -0.287 0.000 1.719 48 C CB -1.029 26.169 27.740 -0.904 0.000 2.024 48 C HN 0.992 nan 8.230 nan 0.000 0.566 49 S N -1.331 114.419 115.700 0.083 0.000 2.683 49 S HA 0.208 4.678 4.470 0.000 0.000 0.278 49 S C -2.699 172.051 174.600 0.250 0.000 1.059 49 S CA -0.519 57.804 58.200 0.206 0.000 0.847 49 S CB 0.511 63.929 63.200 0.363 0.000 1.078 49 S HN -0.153 nan 8.310 nan 0.000 0.456 50 P HA -0.176 nan 4.420 nan 0.000 0.215 50 P C 1.315 178.839 177.300 0.373 0.000 1.153 50 P CA 1.546 64.741 63.100 0.158 0.000 0.853 50 P CB -0.408 31.217 31.700 -0.125 0.000 0.788 51 H N -0.587 118.778 119.070 0.492 0.000 2.265 51 H HA -0.161 4.395 4.556 0.000 0.000 0.295 51 H C 2.354 177.559 175.328 -0.205 0.000 1.084 51 H CA 1.528 57.593 56.048 0.029 0.000 1.261 51 H CB -0.956 28.821 29.762 0.026 0.000 1.360 51 H HN 0.342 nan 8.280 nan 0.000 0.487 52 H N 0.067 119.168 119.070 0.052 0.000 2.265 52 H HA -0.136 4.420 4.556 0.000 0.000 0.293 52 H C 2.262 177.565 175.328 -0.041 0.000 1.089 52 H CA 2.113 58.153 56.048 -0.015 0.000 1.244 52 H CB -0.329 29.464 29.762 0.051 0.000 1.355 52 H HN 0.337 nan 8.280 nan 0.000 0.485 53 T N 1.166 115.812 114.554 0.153 0.000 2.570 53 T HA -0.263 4.087 4.350 0.000 0.000 0.266 53 T C 2.299 176.987 174.700 -0.019 0.000 1.071 53 T CA 1.737 63.890 62.100 0.088 0.000 1.172 53 T CB -0.810 68.123 68.868 0.109 0.000 0.864 53 T HN 0.511 nan 8.240 nan 0.000 0.421 54 A N 1.609 124.365 122.820 -0.106 0.000 1.859 54 A HA -0.154 4.166 4.320 0.000 0.000 0.218 54 A C 2.302 179.731 177.584 -0.258 0.000 1.209 54 A CA 2.138 54.025 52.037 -0.250 0.000 0.639 54 A CB -1.216 17.349 19.000 -0.725 0.000 0.835 54 A HN 0.417 nan 8.150 nan 0.000 0.450 55 L N -0.232 120.751 121.223 -0.400 0.000 1.997 55 L HA -0.255 4.085 4.340 0.000 0.000 0.216 55 L C 2.465 179.280 176.870 -0.093 0.000 1.074 55 L CA 2.549 57.261 54.840 -0.214 0.000 0.763 55 L CB -0.810 41.083 42.059 -0.278 0.000 0.890 55 L HN 0.442 nan 8.230 nan 0.000 0.434 56 R N -0.961 119.500 120.500 -0.065 0.000 2.122 56 R HA -0.232 4.108 4.340 0.000 0.000 0.236 56 R C 2.288 178.592 176.300 0.007 0.000 1.129 56 R CA 2.300 58.397 56.100 -0.005 0.000 0.925 56 R CB -0.609 29.705 30.300 0.024 0.000 0.850 56 R HN 0.571 nan 8.270 nan 0.000 0.431 57 Q N -0.073 119.729 119.800 0.003 0.000 2.014 57 Q HA -0.223 4.117 4.340 0.000 0.000 0.207 57 Q C 2.283 178.301 176.000 0.030 0.000 0.993 57 Q CA 1.869 57.682 55.803 0.016 0.000 0.850 57 Q CB -0.552 28.193 28.738 0.012 0.000 0.916 57 Q HN 0.424 nan 8.270 nan 0.000 0.417 58 A N 1.045 123.878 122.820 0.022 0.000 1.903 58 A HA -0.229 4.091 4.320 0.000 0.000 0.219 58 A C 2.215 179.853 177.584 0.090 0.000 1.191 58 A CA 1.685 53.754 52.037 0.053 0.000 0.638 58 A CB -0.906 18.124 19.000 0.051 0.000 0.823 58 A HN 0.321 nan 8.150 nan 0.000 0.451 59 I N -0.223 120.387 120.570 0.065 0.000 2.091 59 I HA -0.314 3.856 4.170 0.000 0.000 0.239 59 I C 2.467 178.672 176.117 0.147 0.000 1.061 59 I CA 1.609 62.971 61.300 0.103 0.000 1.317 59 I CB -0.325 37.713 38.000 0.064 0.000 1.031 59 I HN 0.340 nan 8.210 nan 0.000 0.401 60 L N -0.332 120.945 121.223 0.090 0.000 2.043 60 L HA -0.346 3.994 4.340 0.000 0.000 0.212 60 L C 2.848 179.765 176.870 0.078 0.000 1.075 60 L CA 1.505 56.389 54.840 0.073 0.000 0.752 60 L CB -0.979 41.105 42.059 0.042 0.000 0.891 60 L HN 0.553 nan 8.230 nan 0.000 0.432 61 C N 0.205 119.559 119.300 0.092 0.000 2.413 61 C HA -0.265 4.195 4.460 0.000 0.000 0.277 61 C C 2.813 177.880 174.990 0.128 0.000 1.228 61 C CA 0.762 59.832 59.018 0.086 0.000 1.731 61 C CB -1.180 26.615 27.740 0.091 0.000 2.042 61 C HN 0.791 nan 8.230 nan 0.000 0.468 62 W N 1.449 122.745 121.300 -0.008 0.000 2.304 62 W HA -0.105 4.555 4.660 0.000 0.000 0.315 62 W C 2.095 178.613 176.519 -0.002 0.000 1.233 62 W CA 1.689 59.030 57.345 -0.006 0.000 1.261 62 W CB -0.935 28.523 29.460 -0.003 0.000 1.150 62 W HN 0.513 nan 8.180 nan 0.000 0.494 63 G N 0.696 109.505 108.800 0.016 0.000 2.491 63 G HA2 -0.367 3.593 3.960 0.000 0.000 0.218 63 G HA3 -0.367 3.593 3.960 0.000 0.000 0.218 63 G C 1.281 176.063 174.900 -0.197 0.000 1.180 63 G CA 1.446 46.472 45.100 -0.123 0.000 0.774 63 G HN 0.210 nan 8.290 nan 0.000 0.562 64 E N 0.368 120.496 120.200 -0.120 0.000 2.097 64 E HA -0.085 4.265 4.350 0.000 0.000 0.196 64 E C 2.701 179.189 176.600 -0.188 0.000 1.000 64 E CA 0.405 56.732 56.400 -0.121 0.000 0.804 64 E CB -0.537 29.117 29.700 -0.076 0.000 0.740 64 E HN 0.445 nan 8.360 nan 0.000 0.454 65 L N -0.328 120.738 121.223 -0.261 0.000 2.012 65 L HA -0.237 4.104 4.340 0.000 0.000 0.210 65 L C 2.350 178.975 176.870 -0.409 0.000 1.073 65 L CA 1.132 55.772 54.840 -0.334 0.000 0.748 65 L CB -0.467 41.318 42.059 -0.458 0.000 0.891 65 L HN 0.237 nan 8.230 nan 0.000 0.431 66 M N -0.821 118.423 119.600 -0.595 0.000 2.108 66 M HA -0.166 4.314 4.480 0.000 0.000 0.261 66 M C 2.315 178.488 176.300 -0.211 0.000 1.066 66 M CA 1.801 56.826 55.300 -0.458 0.000 1.107 66 M CB -1.596 30.718 32.600 -0.477 0.000 1.356 66 M HN 0.184 nan 8.290 nan 0.000 0.406 67 T N 1.284 115.738 114.554 -0.167 0.000 2.701 67 T HA -0.114 4.236 4.350 0.000 0.000 0.263 67 T C 1.863 176.545 174.700 -0.031 0.000 1.040 67 T CA 1.429 63.487 62.100 -0.071 0.000 1.147 67 T CB -0.451 68.380 68.868 -0.063 0.000 0.865 67 T HN 0.410 nan 8.240 nan 0.000 0.426 68 L N 1.516 122.690 121.223 -0.082 0.000 2.043 68 L HA -0.114 4.226 4.340 0.000 0.000 0.212 68 L C 2.517 179.416 176.870 0.048 0.000 1.075 68 L CA 2.177 56.985 54.840 -0.053 0.000 0.752 68 L CB -0.771 41.230 42.059 -0.097 0.000 0.891 68 L HN 0.212 nan 8.230 nan 0.000 0.432 69 A N -1.416 121.392 122.820 -0.020 0.000 1.940 69 A HA -0.181 4.139 4.320 0.000 0.000 0.219 69 A C 2.261 179.878 177.584 0.055 0.000 1.176 69 A CA 2.296 54.335 52.037 0.003 0.000 0.631 69 A CB -1.153 17.797 19.000 -0.083 0.000 0.814 69 A HN 0.570 nan 8.150 nan 0.000 0.446 70 T N -2.020 112.568 114.554 0.057 0.000 2.671 70 T HA -0.139 4.211 4.350 0.000 0.000 0.250 70 T C 1.442 176.235 174.700 0.154 0.000 1.068 70 T CA 1.237 63.383 62.100 0.076 0.000 1.177 70 T CB -0.445 68.456 68.868 0.055 0.000 0.876 70 T HN 0.729 nan 8.240 nan 0.000 0.405 71 W N 1.455 122.736 121.300 -0.033 0.000 2.285 71 W HA -0.236 4.424 4.660 0.000 0.000 0.290 71 W C 1.887 178.395 176.519 -0.019 0.000 1.217 71 W CA 0.754 58.085 57.345 -0.024 0.000 1.207 71 W CB -0.450 28.995 29.460 -0.025 0.000 1.136 71 W HN 0.008 nan 8.180 nan 0.000 0.546 72 V N 0.834 121.050 119.914 0.502 0.000 2.323 72 V HA -0.167 3.953 4.120 0.000 0.000 0.244 72 V C 2.422 178.526 176.094 0.017 0.000 1.041 72 V CA 2.253 64.753 62.300 0.334 0.000 1.025 72 V CB -1.311 30.683 31.823 0.284 0.000 0.656 72 V HN 0.382 nan 8.190 nan 0.000 0.451 73 G N -1.126 107.691 108.800 0.029 0.000 2.559 73 G HA2 -0.198 3.762 3.960 0.000 0.000 0.216 73 G HA3 -0.198 3.762 3.960 0.000 0.000 0.216 73 G C 1.141 175.989 174.900 -0.086 0.000 1.126 73 G CA 0.592 45.679 45.100 -0.022 0.000 0.778 73 G HN 0.573 nan 8.290 nan 0.000 0.543 74 N N -0.220 118.388 118.700 -0.153 0.000 2.204 74 N HA 0.101 4.841 4.740 0.000 0.000 0.219 74 N C 0.417 175.694 175.510 -0.389 0.000 1.151 74 N CA -0.160 52.763 53.050 -0.211 0.000 0.867 74 N CB 0.314 38.706 38.487 -0.160 0.000 1.043 74 N HN 0.135 nan 8.380 nan 0.000 0.516 75 N N -0.148 118.242 118.700 -0.517 0.000 2.008 75 N HA 0.103 4.843 4.740 0.000 0.000 0.228 75 N C -0.944 174.295 175.510 -0.451 0.000 1.375 75 N CA -0.101 52.529 53.050 -0.701 0.000 0.856 75 N CB 1.517 39.018 38.487 -1.643 0.000 1.096 75 N HN 0.020 nan 8.380 nan 0.000 0.489 76 L N 2.764 123.816 121.223 -0.286 0.000 2.257 76 L HA 0.195 4.535 4.340 0.000 0.000 0.290 76 L C 1.547 178.352 176.870 -0.108 0.000 1.044 76 L CA 0.370 55.126 54.840 -0.140 0.000 0.810 76 L CB 1.606 43.632 42.059 -0.055 0.000 1.193 76 L HN 0.272 nan 8.230 nan 0.000 0.425 77 E N 2.667 122.815 120.200 -0.087 0.000 2.033 77 E HA -0.154 4.196 4.350 0.000 0.000 0.189 77 E C 0.398 176.972 176.600 -0.042 0.000 0.979 77 E CA 0.422 56.782 56.400 -0.066 0.000 0.802 77 E CB -0.016 29.650 29.700 -0.057 0.000 0.763 77 E HN 0.498 nan 8.360 nan 0.000 0.449 78 D N 2.349 122.731 120.400 -0.031 0.000 2.349 78 D HA -0.003 4.637 4.640 0.000 0.000 0.266 78 D C -1.376 174.916 176.300 -0.014 0.000 1.293 78 D CA -1.966 52.023 54.000 -0.018 0.000 0.926 78 D CB 1.021 41.814 40.800 -0.011 0.000 1.090 78 D HN -0.024 nan 8.370 nan 0.000 0.502 79 P HA -0.314 nan 4.420 nan 0.000 0.208 79 P C 1.258 178.560 177.300 0.002 0.000 1.180 79 P CA 2.223 65.319 63.100 -0.006 0.000 0.935 79 P CB -0.249 31.448 31.700 -0.005 0.000 0.785 80 A N 0.610 123.432 122.820 0.004 0.000 1.853 80 A HA -0.366 3.954 4.320 0.000 0.000 0.255 80 A C 2.500 180.092 177.584 0.013 0.000 2.273 80 A CA 4.271 56.313 52.037 0.008 0.000 0.797 80 A CB -2.078 16.925 19.000 0.006 0.000 0.844 80 A HN 0.511 nan 8.150 nan 0.000 0.520 81 S N -0.705 115.001 115.700 0.010 0.000 2.406 81 S HA -0.109 4.361 4.470 0.000 0.000 0.224 81 S C 2.004 176.618 174.600 0.023 0.000 1.030 81 S CA 1.017 59.225 58.200 0.015 0.000 0.958 81 S CB -0.447 62.759 63.200 0.010 0.000 0.811 81 S HN 0.755 nan 8.310 nan 0.000 0.489 82 R N 2.303 122.812 120.500 0.017 0.000 2.097 82 R HA -0.212 4.128 4.340 0.000 0.000 0.236 82 R C 1.274 177.595 176.300 0.035 0.000 1.135 82 R CA 2.402 58.515 56.100 0.021 0.000 0.934 82 R CB -1.472 28.826 30.300 -0.004 0.000 0.846 82 R HN 0.331 nan 8.270 nan 0.000 0.431 83 D N 0.878 121.295 120.400 0.028 0.000 2.158 83 D HA -0.164 4.476 4.640 0.000 0.000 0.197 83 D C 2.008 178.339 176.300 0.052 0.000 0.995 83 D CA 0.929 54.951 54.000 0.037 0.000 0.846 83 D CB -0.190 40.627 40.800 0.029 0.000 0.941 83 D HN 0.159 nan 8.370 nan 0.000 0.456 84 L N 0.418 121.668 121.223 0.046 0.000 2.042 84 L HA -0.152 4.188 4.340 0.000 0.000 0.210 84 L C 2.380 179.298 176.870 0.080 0.000 1.076 84 L CA 1.244 56.115 54.840 0.052 0.000 0.749 84 L CB -0.624 41.452 42.059 0.029 0.000 0.893 84 L HN -0.092 nan 8.230 nan 0.000 0.432 85 V N -1.511 118.450 119.914 0.077 0.000 2.273 85 V HA -0.186 3.934 4.120 0.000 0.000 0.242 85 V C 2.333 178.510 176.094 0.138 0.000 1.035 85 V CA 1.264 63.630 62.300 0.110 0.000 1.013 85 V CB 0.015 31.894 31.823 0.094 0.000 0.652 85 V HN 0.233 nan 8.190 nan 0.000 0.452 86 V N 0.998 120.972 119.914 0.101 0.000 2.876 86 V HA -0.287 3.833 4.120 0.000 0.000 0.265 86 V C 1.922 178.070 176.094 0.090 0.000 1.135 86 V CA 2.254 64.604 62.300 0.084 0.000 1.152 86 V CB -1.302 30.558 31.823 0.061 0.000 0.727 86 V HN 0.560 nan 8.190 nan 0.000 0.511 87 N N -1.365 117.404 118.700 0.115 0.000 2.511 87 N HA 0.022 4.762 4.740 0.000 0.000 0.190 87 N C 1.585 177.177 175.510 0.138 0.000 1.037 87 N CA 0.575 53.693 53.050 0.113 0.000 0.895 87 N CB -0.335 38.215 38.487 0.105 0.000 1.149 87 N HN 0.434 nan 8.380 nan 0.000 0.437 88 Y N 1.517 121.847 120.300 0.049 0.000 2.096 88 Y HA -0.286 4.264 4.550 0.000 0.000 0.278 88 Y C 1.975 177.913 175.900 0.062 0.000 1.192 88 Y CA 1.589 59.719 58.100 0.051 0.000 1.143 88 Y CB -0.614 37.870 38.460 0.040 0.000 0.963 88 Y HN -0.127 nan 8.280 nan 0.000 0.505 89 V N 0.633 120.623 119.914 0.126 0.000 2.214 89 V HA -0.386 3.734 4.120 0.000 0.000 0.245 89 V C 1.970 178.074 176.094 0.016 0.000 1.047 89 V CA 2.510 64.822 62.300 0.021 0.000 0.998 89 V CB -0.883 30.955 31.823 0.025 0.000 0.633 89 V HN 0.475 nan 8.190 nan 0.000 0.446 90 N N -1.375 117.363 118.700 0.062 0.000 2.503 90 N HA -0.139 4.601 4.740 0.000 0.000 0.189 90 N C 1.329 176.937 175.510 0.164 0.000 1.048 90 N CA 1.597 54.738 53.050 0.153 0.000 0.905 90 N CB 0.086 38.643 38.487 0.117 0.000 0.951 90 N HN 0.551 nan 8.380 nan 0.000 0.446 91 T N -1.698 112.891 114.554 0.059 0.000 3.221 91 T HA 0.137 4.487 4.350 0.000 0.000 0.250 91 T C 1.218 175.888 174.700 -0.051 0.000 0.988 91 T CA -0.144 61.969 62.100 0.022 0.000 1.163 91 T CB 0.038 68.920 68.868 0.024 0.000 1.098 91 T HN 0.186 nan 8.240 nan 0.000 0.422 92 N N 2.143 120.726 118.700 -0.195 0.000 2.092 92 N HA 0.002 4.742 4.740 0.000 0.000 0.189 92 N C 2.047 177.428 175.510 -0.216 0.000 1.040 92 N CA 1.111 54.007 53.050 -0.257 0.000 0.845 92 N CB -0.223 37.960 38.487 -0.507 0.000 1.017 92 N HN 0.253 nan 8.380 nan 0.000 0.426 93 M N 1.098 120.518 119.600 -0.300 0.000 2.144 93 M HA -0.100 4.380 4.480 0.000 0.000 0.260 93 M C 2.459 178.798 176.300 0.065 0.000 1.067 93 M CA 1.577 56.821 55.300 -0.093 0.000 1.095 93 M CB -1.257 31.314 32.600 -0.049 0.000 1.365 93 M HN 0.237 nan 8.290 nan 0.000 0.406 94 G N 1.165 110.042 108.800 0.129 0.000 2.491 94 G HA2 -0.260 3.700 3.960 0.000 0.000 0.218 94 G HA3 -0.260 3.700 3.960 0.000 0.000 0.218 94 G C 1.544 176.386 174.900 -0.096 0.000 1.180 94 G CA 1.150 46.296 45.100 0.077 0.000 0.774 94 G HN 0.427 nan 8.290 nan 0.000 0.562 95 L N 0.461 121.635 121.223 -0.081 0.000 1.976 95 L HA -0.207 4.133 4.340 0.000 0.000 0.223 95 L C 2.965 179.732 176.870 -0.172 0.000 1.081 95 L CA 2.601 57.371 54.840 -0.117 0.000 0.784 95 L CB -0.335 41.674 42.059 -0.084 0.000 0.896 95 L HN 0.108 nan 8.230 nan 0.000 0.438 96 K N -0.216 120.114 120.400 -0.116 0.000 2.000 96 K HA -0.248 4.072 4.320 0.000 0.000 0.218 96 K C 2.082 178.623 176.600 -0.097 0.000 1.053 96 K CA 2.070 58.298 56.287 -0.098 0.000 0.946 96 K CB -0.784 31.696 32.500 -0.033 0.000 0.723 96 K HN 0.386 nan 8.250 nan 0.000 0.446 97 I N 1.369 121.906 120.570 -0.055 0.000 2.300 97 I HA -0.301 3.870 4.170 0.000 0.000 0.252 97 I C 2.454 178.473 176.117 -0.164 0.000 1.119 97 I CA 1.409 62.668 61.300 -0.069 0.000 1.384 97 I CB -0.715 37.250 38.000 -0.058 0.000 1.062 97 I HN 0.272 nan 8.210 nan 0.000 0.426 98 R N 0.121 120.490 120.500 -0.218 0.000 2.062 98 R HA -0.164 4.176 4.340 0.000 0.000 0.231 98 R C 2.265 178.467 176.300 -0.163 0.000 1.136 98 R CA 1.253 57.235 56.100 -0.197 0.000 0.948 98 R CB -0.270 29.922 30.300 -0.181 0.000 0.845 98 R HN 0.480 nan 8.270 nan 0.000 0.430 99 Q N 0.425 119.969 119.800 -0.426 0.000 2.014 99 Q HA -0.238 4.102 4.340 0.000 0.000 0.207 99 Q C 2.187 178.257 176.000 0.116 0.000 0.993 99 Q CA 1.611 57.106 55.803 -0.513 0.000 0.850 99 Q CB -0.312 28.105 28.738 -0.535 0.000 0.916 99 Q HN 0.129 nan 8.270 nan 0.000 0.417 100 L N 0.590 121.877 121.223 0.106 0.000 1.976 100 L HA -0.271 4.069 4.340 0.000 0.000 0.223 100 L C 2.242 179.218 176.870 0.176 0.000 1.081 100 L CA 1.806 56.736 54.840 0.150 0.000 0.784 100 L CB -0.852 41.241 42.059 0.057 0.000 0.896 100 L HN 0.279 nan 8.230 nan 0.000 0.438 101 L N -2.594 118.686 121.223 0.095 0.000 2.129 101 L HA -0.282 4.058 4.340 0.000 0.000 0.212 101 L C 2.328 179.255 176.870 0.095 0.000 1.087 101 L CA 1.682 56.555 54.840 0.054 0.000 0.757 101 L CB -0.709 41.332 42.059 -0.030 0.000 0.896 101 L HN 0.529 nan 8.230 nan 0.000 0.434 102 W N 0.571 121.883 121.300 0.019 0.000 2.418 102 W HA -0.238 4.422 4.660 0.000 0.000 0.319 102 W C 2.505 179.037 176.519 0.022 0.000 1.183 102 W CA 1.097 58.469 57.345 0.046 0.000 1.327 102 W CB -0.640 28.977 29.460 0.262 0.000 1.163 102 W HN 0.052 nan 8.180 nan 0.000 0.479 103 F N 0.729 120.833 119.950 0.256 0.000 2.147 103 F HA -0.331 4.196 4.527 0.000 0.000 0.301 103 F C 2.482 178.039 175.800 -0.406 0.000 1.084 103 F CA 2.631 60.526 58.000 -0.176 0.000 1.268 103 F CB -0.679 38.416 39.000 0.159 0.000 1.009 103 F HN -0.010 nan 8.300 nan 0.000 0.486 104 H N -0.182 118.760 119.070 -0.213 0.000 2.329 104 H HA 0.057 4.613 4.556 0.000 0.000 0.306 104 H C 2.620 177.610 175.328 -0.564 0.000 1.062 104 H CA 1.775 57.609 56.048 -0.357 0.000 1.364 104 H CB -0.685 28.951 29.762 -0.210 0.000 1.409 104 H HN 0.286 nan 8.280 nan 0.000 0.519 105 I N 0.368 120.706 120.570 -0.388 0.000 2.248 105 I HA -0.277 3.893 4.170 0.000 0.000 0.248 105 I C 2.447 178.150 176.117 -0.690 0.000 1.107 105 I CA 0.959 61.917 61.300 -0.570 0.000 1.373 105 I CB -0.161 37.604 38.000 -0.393 0.000 1.055 105 I HN 0.083 nan 8.210 nan 0.000 0.418 106 S N -0.250 114.950 115.700 -0.833 0.000 2.356 106 S HA -0.186 4.284 4.470 0.000 0.000 0.223 106 S C 2.165 176.228 174.600 -0.896 0.000 1.032 106 S CA 1.412 58.981 58.200 -1.051 0.000 1.005 106 S CB -0.255 62.004 63.200 -1.568 0.000 0.867 106 S HN 0.502 nan 8.310 nan 0.000 0.449 107 C N 1.249 120.025 119.300 -0.873 0.000 2.462 107 C HA 0.044 4.504 4.460 0.000 0.000 0.278 107 C C 2.501 177.133 174.990 -0.596 0.000 1.253 107 C CA 0.310 58.877 59.018 -0.751 0.000 1.713 107 C CB -1.466 25.643 27.740 -1.051 0.000 2.049 107 C HN 0.531 nan 8.230 nan 0.000 0.477 108 L N 0.332 121.174 121.223 -0.636 0.000 2.137 108 L HA -0.224 4.116 4.340 0.000 0.000 0.213 108 L C 2.537 179.280 176.870 -0.212 0.000 1.085 108 L CA 1.938 56.507 54.840 -0.452 0.000 0.760 108 L CB -1.041 40.535 42.059 -0.804 0.000 0.893 108 L HN 0.491 nan 8.230 nan 0.000 0.434 109 T N -1.336 113.014 114.554 -0.340 0.000 2.939 109 T HA -0.010 4.340 4.350 0.000 0.000 0.254 109 T C 1.302 175.987 174.700 -0.025 0.000 1.041 109 T CA 0.855 62.811 62.100 -0.239 0.000 1.142 109 T CB 0.071 68.578 68.868 -0.603 0.000 0.874 109 T HN 0.107 nan 8.240 nan 0.000 0.452 110 F N 0.562 120.390 119.950 -0.204 0.000 2.680 110 F HA 0.528 5.055 4.527 0.000 0.000 0.290 110 F C 1.372 177.080 175.800 -0.154 0.000 1.114 110 F CA -0.527 57.373 58.000 -0.167 0.000 1.333 110 F CB -0.078 38.806 39.000 -0.194 0.000 1.091 110 F HN 0.204 nan 8.300 nan 0.000 0.606 111 G N 0.795 109.569 108.800 -0.043 0.000 3.326 111 G HA2 -0.107 3.853 3.960 0.000 0.000 0.681 111 G HA3 -0.107 3.853 3.960 0.000 0.000 0.681 111 G C 0.417 175.261 174.900 -0.092 0.000 1.255 111 G CA -0.290 44.766 45.100 -0.073 0.000 0.976 111 G HN 0.210 nan 8.290 nan 0.000 0.563 112 R N 0.867 121.298 120.500 -0.115 0.000 2.191 112 R HA -0.265 4.075 4.340 0.000 0.000 0.248 112 R C 2.264 178.600 176.300 0.060 0.000 1.127 112 R CA 2.778 58.881 56.100 0.004 0.000 0.943 112 R CB -0.188 30.240 30.300 0.213 0.000 0.891 112 R HN 0.616 nan 8.270 nan 0.000 0.439 113 E N -0.264 119.979 120.200 0.072 0.000 2.013 113 E HA -0.171 4.179 4.350 0.000 0.000 0.202 113 E C 2.061 178.711 176.600 0.083 0.000 1.018 113 E CA 2.225 58.676 56.400 0.084 0.000 0.834 113 E CB -0.879 28.862 29.700 0.069 0.000 0.770 113 E HN 0.540 nan 8.360 nan 0.000 0.459 114 T N 1.463 116.054 114.554 0.061 0.000 2.620 114 T HA -0.214 4.136 4.350 0.000 0.000 0.267 114 T C 2.165 176.937 174.700 0.121 0.000 1.044 114 T CA 2.050 64.195 62.100 0.074 0.000 1.161 114 T CB -0.877 68.018 68.868 0.045 0.000 0.862 114 T HN -0.029 nan 8.240 nan 0.000 0.438 115 V N 1.628 121.576 119.914 0.057 0.000 2.252 115 V HA -0.176 3.944 4.120 0.000 0.000 0.249 115 V C 2.621 178.842 176.094 0.213 0.000 1.056 115 V CA 1.767 64.091 62.300 0.040 0.000 1.022 115 V CB -0.779 30.894 31.823 -0.250 0.000 0.641 115 V HN 0.446 nan 8.190 nan 0.000 0.445 116 L N -0.687 120.647 121.223 0.186 0.000 1.994 116 L HA -0.232 4.108 4.340 0.000 0.000 0.208 116 L C 2.533 179.525 176.870 0.203 0.000 1.071 116 L CA 1.920 56.889 54.840 0.216 0.000 0.745 116 L CB -0.734 41.435 42.059 0.184 0.000 0.892 116 L HN 0.333 nan 8.230 nan 0.000 0.431 117 E N -0.655 119.653 120.200 0.180 0.000 2.086 117 E HA -0.310 4.040 4.350 0.000 0.000 0.200 117 E C 1.994 178.736 176.600 0.236 0.000 1.012 117 E CA 1.936 58.440 56.400 0.172 0.000 0.812 117 E CB -0.283 29.501 29.700 0.141 0.000 0.743 117 E HN 0.372 nan 8.360 nan 0.000 0.453 118 Y N 1.126 121.518 120.300 0.153 0.000 2.040 118 Y HA -0.318 4.232 4.550 0.000 0.000 0.275 118 Y C 1.919 177.973 175.900 0.257 0.000 1.171 118 Y CA 1.957 60.181 58.100 0.207 0.000 1.123 118 Y CB -0.503 38.107 38.460 0.250 0.000 0.963 118 Y HN -0.002 nan 8.280 nan 0.000 0.493 119 L N -1.196 120.242 121.223 0.358 0.000 1.997 119 L HA -0.333 4.007 4.340 0.000 0.000 0.216 119 L C 2.461 179.468 176.870 0.229 0.000 1.074 119 L CA 1.734 56.697 54.840 0.205 0.000 0.763 119 L CB -1.195 40.963 42.059 0.164 0.000 0.890 119 L HN 0.177 nan 8.230 nan 0.000 0.434 120 V N -0.881 119.155 119.914 0.203 0.000 2.261 120 V HA -0.291 3.829 4.120 0.000 0.000 0.246 120 V C 2.593 178.834 176.094 0.245 0.000 1.047 120 V CA 2.120 64.595 62.300 0.291 0.000 1.015 120 V CB -0.181 31.762 31.823 0.199 0.000 0.642 120 V HN 0.388 nan 8.190 nan 0.000 0.446 121 S N -0.843 114.944 115.700 0.145 0.000 2.440 121 S HA -0.213 4.257 4.470 0.000 0.000 0.240 121 S C 1.632 176.252 174.600 0.032 0.000 1.014 121 S CA 1.913 60.158 58.200 0.076 0.000 0.980 121 S CB -0.407 62.828 63.200 0.058 0.000 0.775 121 S HN 0.621 nan 8.310 nan 0.000 0.499 122 F N 1.823 121.675 119.950 -0.163 0.000 2.147 122 F HA 0.180 4.707 4.527 0.000 0.000 0.291 122 F C 2.220 178.015 175.800 -0.008 0.000 1.093 122 F CA 0.879 58.744 58.000 -0.226 0.000 1.263 122 F CB -1.163 37.542 39.000 -0.491 0.000 1.036 122 F HN 0.191 nan 8.300 nan 0.000 0.481 123 G N 1.187 110.219 108.800 0.387 0.000 2.875 123 G HA2 -0.395 3.565 3.960 0.000 0.000 0.220 123 G HA3 -0.395 3.565 3.960 0.000 0.000 0.220 123 G C 1.606 176.494 174.900 -0.020 0.000 1.293 123 G CA 2.777 47.912 45.100 0.058 0.000 0.789 123 G HN 0.448 nan 8.290 nan 0.000 0.677 124 V N -0.099 119.801 119.914 -0.023 0.000 2.352 124 V HA -0.419 3.702 4.120 0.000 0.000 0.242 124 V C 2.181 178.253 176.094 -0.038 0.000 1.032 124 V CA 3.214 65.498 62.300 -0.027 0.000 1.108 124 V CB -1.670 30.168 31.823 0.024 0.000 0.838 124 V HN 0.722 nan 8.190 nan 0.000 0.488 125 W N 0.316 121.463 121.300 -0.254 0.000 2.274 125 W HA -0.275 4.385 4.660 0.000 0.000 0.333 125 W C 2.547 178.874 176.519 -0.319 0.000 1.290 125 W CA 2.565 59.724 57.345 -0.311 0.000 1.208 125 W CB -0.609 28.566 29.460 -0.475 0.000 1.155 125 W HN 0.256 nan 8.180 nan 0.000 0.462 126 I N 1.468 121.972 120.570 -0.111 0.000 2.143 126 I HA -0.346 3.824 4.170 0.000 0.000 0.245 126 I C 2.228 178.141 176.117 -0.340 0.000 1.068 126 I CA 2.143 63.237 61.300 -0.343 0.000 1.326 126 I CB -1.134 36.941 38.000 0.125 0.000 1.028 126 I HN 0.246 nan 8.210 nan 0.000 0.412 127 R N -0.396 119.968 120.500 -0.225 0.000 2.323 127 R HA 0.030 4.370 4.340 0.000 0.000 0.198 127 R C 0.480 176.657 176.300 -0.204 0.000 0.988 127 R CA 0.135 56.113 56.100 -0.205 0.000 1.041 127 R CB -0.665 29.518 30.300 -0.194 0.000 0.926 127 R HN 0.275 nan 8.270 nan 0.000 0.476 128 T N 3.669 118.063 114.554 -0.267 0.000 2.794 128 T HA 0.193 4.543 4.350 0.000 0.000 0.296 128 T C -2.373 172.209 174.700 -0.196 0.000 0.949 128 T CA -1.401 60.575 62.100 -0.208 0.000 1.101 128 T CB 1.426 70.161 68.868 -0.221 0.000 0.905 128 T HN -0.064 nan 8.240 nan 0.000 0.516 129 P HA 0.033 nan 4.420 nan 0.000 0.261 129 P C -1.886 175.349 177.300 -0.109 0.000 1.173 129 P CA -1.043 62.021 63.100 -0.060 0.000 0.760 129 P CB 0.109 31.844 31.700 0.059 0.000 0.783 130 P HA -0.319 nan 4.420 nan 0.000 0.217 130 P C 1.340 178.502 177.300 -0.230 0.000 1.158 130 P CA 2.384 65.363 63.100 -0.202 0.000 0.887 130 P CB -0.376 31.224 31.700 -0.167 0.000 0.792 131 A N -1.693 120.957 122.820 -0.284 0.000 1.971 131 A HA -0.238 4.082 4.320 0.000 0.000 0.222 131 A C 1.406 178.502 177.584 -0.813 0.000 1.182 131 A CA 2.136 53.822 52.037 -0.585 0.000 0.649 131 A CB -1.781 16.770 19.000 -0.748 0.000 0.818 131 A HN 0.328 nan 8.150 nan 0.000 0.458 132 Y N -2.251 117.988 120.300 -0.102 0.000 2.588 132 Y HA 0.331 4.881 4.550 0.000 0.000 0.247 132 Y C 0.729 176.559 175.900 -0.117 0.000 1.157 132 Y CA -0.574 57.472 58.100 -0.091 0.000 1.215 132 Y CB 0.207 38.621 38.460 -0.076 0.000 1.245 132 Y HN 0.197 nan 8.280 nan 0.000 0.534 133 R N 3.893 124.337 120.500 -0.094 0.000 2.351 133 R HA 0.182 4.522 4.340 0.000 0.000 0.318 133 R C -2.360 173.892 176.300 -0.081 0.000 1.055 133 R CA -1.620 54.345 56.100 -0.225 0.000 0.968 133 R CB 0.154 30.133 30.300 -0.535 0.000 0.974 133 R HN -0.028 nan 8.270 nan 0.000 0.439 134 P HA -0.109 nan 4.420 nan 0.000 0.269 134 P C -2.204 175.230 177.300 0.223 0.000 1.200 134 P CA -0.788 62.413 63.100 0.169 0.000 0.779 134 P CB 0.221 32.060 31.700 0.230 0.000 0.841 135 P HA -0.130 nan 4.420 nan 0.000 0.213 135 P C 0.289 177.698 177.300 0.183 0.000 1.170 135 P CA 1.401 64.581 63.100 0.133 0.000 0.893 135 P CB -0.156 31.589 31.700 0.075 0.000 0.784 136 N N 0.739 119.514 118.700 0.124 0.000 2.518 136 N HA 0.341 5.081 4.740 0.000 0.000 0.283 136 N C -0.153 175.323 175.510 -0.057 0.000 1.119 136 N CA -0.405 52.670 53.050 0.041 0.000 0.983 136 N CB 1.555 40.044 38.487 0.003 0.000 1.139 136 N HN 0.014 nan 8.380 nan 0.000 0.465 137 A N 1.786 124.364 122.820 -0.402 0.000 2.242 137 A HA 0.585 4.905 4.320 0.000 0.000 0.304 137 A C -2.151 174.982 177.584 -0.750 0.000 1.100 137 A CA -1.397 49.801 52.037 -1.400 0.000 0.860 137 A CB -0.129 17.569 19.000 -2.171 0.000 1.168 137 A HN 0.665 nan 8.150 nan 0.000 0.503 138 P HA 0.398 nan 4.420 nan 0.000 0.274 138 P C -0.873 176.481 177.300 0.090 0.000 1.231 138 P CA 0.087 63.045 63.100 -0.237 0.000 0.790 138 P CB 1.035 32.595 31.700 -0.233 0.000 0.951 139 I N 1.457 122.197 120.570 0.284 0.000 2.752 139 I HA 0.249 4.419 4.170 0.000 0.000 0.295 139 I C -0.672 175.601 176.117 0.261 0.000 1.219 139 I CA -1.376 60.160 61.300 0.393 0.000 1.030 139 I CB 2.169 40.273 38.000 0.172 0.000 1.259 139 I HN 0.209 nan 8.210 nan 0.000 0.423 140 L N 5.021 126.278 121.223 0.056 0.000 2.461 140 L HA 0.260 4.600 4.340 0.000 0.000 0.272 140 L C 0.064 176.845 176.870 -0.148 0.000 1.197 140 L CA 0.527 55.303 54.840 -0.108 0.000 0.836 140 L CB 1.268 43.343 42.059 0.027 0.000 1.105 140 L HN 0.663 nan 8.230 nan 0.000 0.477 141 S N 0.970 116.234 115.700 -0.727 0.000 2.551 141 S HA 0.249 4.719 4.470 0.000 0.000 0.325 141 S C -0.639 173.452 174.600 -0.849 0.000 0.963 141 S CA -0.296 57.477 58.200 -0.711 0.000 0.876 141 S CB 0.506 63.570 63.200 -0.227 0.000 1.132 141 S HN 0.877 nan 8.310 nan 0.000 0.458 142 T N 0.000 114.007 114.554 -0.912 0.000 3.816 142 T HA 0.000 4.350 4.350 0.000 0.000 0.228 142 T CA 0.000 61.843 62.100 -0.429 0.000 1.349 142 T CB 0.000 68.761 68.868 -0.179 0.000 0.612 142 T HN 0.000 nan 8.240 nan 0.000 0.658