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 1sm8_1_B DATA FIRST_RESID 0 DATA SEQUENCE HMSTTLAIVR LDPGLPLPSR AHDGDAGVDL YSAEDVELAP GRRALVRTGV DATA SEQUENCE AVAVPFGMVG LVHPRSGLAT RVGLSIVNSP GTIDAGYRGE IKVALINLDP DATA SEQUENCE AAPIVVHRGD RIAQLLVQRV ELVELVEVSS FDEAGLA 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.331 175.328 0.005 0.000 0.993 0 H CA 0.000 56.051 56.048 0.005 0.000 1.023 0 H CB 0.000 nan 29.762 nan 0.000 1.292 1 M N 2.845 122.448 119.600 0.005 0.000 2.513 1 M HA 0.371 4.840 4.480 -0.018 0.000 0.341 1 M C 0.612 176.916 176.300 0.006 0.000 1.689 1 M CA 0.723 56.027 55.300 0.006 0.000 1.202 1 M CB -0.110 32.494 32.600 0.006 0.000 1.996 1 M HN 0.829 nan 8.290 nan 0.000 0.458 2 S N 3.086 118.790 115.700 0.006 0.000 2.505 2 S HA 0.562 5.021 4.470 -0.018 0.000 0.273 2 S C 0.069 174.674 174.600 0.008 0.000 1.123 2 S CA -0.459 57.745 58.200 0.006 0.000 1.006 2 S CB 1.694 64.896 63.200 0.004 0.000 1.243 2 S HN 0.791 nan 8.310 nan 0.000 0.498 3 T N 0.029 114.589 114.554 0.009 0.000 2.870 3 T HA 0.660 4.999 4.350 -0.018 0.000 0.277 3 T C -0.469 174.238 174.700 0.011 0.000 1.000 3 T CA -0.191 61.916 62.100 0.012 0.000 0.982 3 T CB 0.894 69.772 68.868 0.017 0.000 1.249 3 T HN 0.885 nan 8.240 nan 0.000 0.589 4 T N 0.538 115.099 114.554 0.013 0.000 2.948 4 T HA 0.719 5.058 4.350 -0.018 0.000 0.285 4 T C -0.918 173.791 174.700 0.015 0.000 1.019 4 T CA -0.849 61.258 62.100 0.012 0.000 1.013 4 T CB 1.281 70.156 68.868 0.012 0.000 1.117 4 T HN 0.449 nan 8.240 nan 0.000 0.533 5 L N 1.575 122.806 121.223 0.014 0.000 2.372 5 L HA 0.729 5.058 4.340 -0.018 0.000 0.273 5 L C -0.083 176.798 176.870 0.017 0.000 0.989 5 L CA -0.752 54.099 54.840 0.017 0.000 0.841 5 L CB 0.834 42.902 42.059 0.015 0.000 1.225 5 L HN 1.025 nan 8.230 nan 0.000 0.414 6 A N 6.101 128.932 122.820 0.018 0.000 2.492 6 A HA 0.484 4.793 4.320 -0.018 0.000 0.254 6 A C -0.351 177.243 177.584 0.016 0.000 1.091 6 A CA 0.036 52.082 52.037 0.015 0.000 0.768 6 A CB -0.145 18.863 19.000 0.013 0.000 1.028 6 A HN 0.829 nan 8.150 nan 0.000 0.498 7 I N 3.180 123.759 120.570 0.015 0.000 2.545 7 I HA 0.549 4.708 4.170 -0.018 0.000 0.292 7 I C -1.229 174.897 176.117 0.014 0.000 1.040 7 I CA -0.773 60.538 61.300 0.019 0.000 1.068 7 I CB 2.047 40.062 38.000 0.026 0.000 1.251 7 I HN 0.317 nan 8.210 nan 0.000 0.424 8 V N 7.756 127.677 119.914 0.012 0.000 2.357 8 V HA 0.425 4.534 4.120 -0.018 0.000 0.284 8 V C 0.325 176.426 176.094 0.012 0.000 1.018 8 V CA -0.633 61.670 62.300 0.006 0.000 0.841 8 V CB 1.367 33.187 31.823 -0.005 0.000 0.991 8 V HN 0.644 nan 8.190 nan 0.000 0.437 9 R N 4.422 124.929 120.500 0.012 0.000 2.609 9 R HA 0.263 4.592 4.340 -0.018 0.000 0.271 9 R C 1.115 177.420 176.300 0.009 0.000 1.403 9 R CA -0.179 55.930 56.100 0.015 0.000 1.138 9 R CB 0.113 30.418 30.300 0.008 0.000 1.142 9 R HN 0.711 nan 8.270 nan 0.000 0.559 10 L N 0.403 121.634 121.223 0.012 0.000 2.129 10 L HA -0.176 4.154 4.340 -0.018 0.000 0.212 10 L C 1.090 177.965 176.870 0.008 0.000 1.087 10 L CA 1.296 56.140 54.840 0.008 0.000 0.757 10 L CB -0.142 41.924 42.059 0.011 0.000 0.896 10 L HN 0.478 nan 8.230 nan 0.000 0.434 11 D N 0.443 120.850 120.400 0.011 0.000 2.472 11 D HA 0.135 4.764 4.640 -0.018 0.000 0.234 11 D C -1.825 174.472 176.300 -0.005 0.000 1.088 11 D CA -2.078 51.926 54.000 0.006 0.000 0.882 11 D CB 1.439 42.247 40.800 0.013 0.000 1.037 11 D HN -0.008 nan 8.370 nan 0.000 0.520 12 P HA 0.042 nan 4.420 nan 0.000 0.251 12 P C 0.930 178.212 177.300 -0.030 0.000 1.251 12 P CA 0.178 63.267 63.100 -0.018 0.000 0.763 12 P CB 0.167 31.859 31.700 -0.014 0.000 1.067 13 G N -0.684 108.096 108.800 -0.034 0.000 2.921 13 G HA2 0.199 4.149 3.960 -0.018 0.000 0.213 13 G HA3 0.199 4.149 3.960 -0.018 0.000 0.213 13 G C 0.527 175.379 174.900 -0.081 0.000 1.143 13 G CA -0.064 45.008 45.100 -0.047 0.000 0.764 13 G HN 0.199 nan 8.290 nan 0.000 0.542 14 L N 0.556 121.723 121.223 -0.093 0.000 2.352 14 L HA 0.437 4.767 4.340 -0.018 0.000 0.269 14 L C -2.138 174.589 176.870 -0.239 0.000 1.034 14 L CA -2.121 52.606 54.840 -0.187 0.000 0.806 14 L CB 1.717 43.701 42.059 -0.125 0.000 1.244 14 L HN -0.147 nan 8.230 nan 0.000 0.447 15 P HA 0.111 nan 4.420 nan 0.000 0.274 15 P C -1.022 176.206 177.300 -0.119 0.000 1.260 15 P CA -0.538 62.373 63.100 -0.315 0.000 0.793 15 P CB 0.483 31.907 31.700 -0.459 0.000 1.048 16 L N 2.248 123.469 121.223 -0.003 0.000 2.292 16 L HA 0.456 4.785 4.340 -0.018 0.000 0.284 16 L C -2.374 174.594 176.870 0.164 0.000 1.065 16 L CA -2.254 52.627 54.840 0.068 0.000 0.806 16 L CB -0.017 42.064 42.059 0.035 0.000 1.175 16 L HN 0.241 nan 8.230 nan 0.000 0.431 17 P HA 0.264 nan 4.420 nan 0.000 0.267 17 P C -1.295 176.058 177.300 0.088 0.000 1.200 17 P CA -0.034 63.170 63.100 0.173 0.000 0.772 17 P CB 0.727 32.478 31.700 0.086 0.000 0.855 18 S N 1.059 116.792 115.700 0.054 0.000 2.671 18 S HA 0.530 4.989 4.470 -0.018 0.000 0.277 18 S C -0.942 173.649 174.600 -0.015 0.000 1.165 18 S CA -1.129 57.083 58.200 0.019 0.000 0.822 18 S CB 1.582 64.797 63.200 0.024 0.000 1.150 18 S HN 0.351 nan 8.310 nan 0.000 0.479 19 R N 0.623 121.108 120.500 -0.025 0.000 2.230 19 R HA 0.569 4.898 4.340 -0.018 0.000 0.337 19 R C 1.373 177.620 176.300 -0.089 0.000 1.063 19 R CA 0.120 56.197 56.100 -0.038 0.000 0.935 19 R CB 0.216 30.505 30.300 -0.018 0.000 1.121 19 R HN 0.862 nan 8.270 nan 0.000 0.486 20 A N 3.705 126.442 122.820 -0.139 0.000 1.896 20 A HA -0.216 4.093 4.320 -0.018 0.000 0.220 20 A C 0.135 177.344 177.584 -0.625 0.000 1.206 20 A CA 1.532 53.349 52.037 -0.367 0.000 0.647 20 A CB -0.449 18.338 19.000 -0.354 0.000 0.828 20 A HN 0.821 nan 8.150 nan 0.000 0.455 21 H N -2.823 116.247 119.070 0.000 0.000 2.797 21 H HA 0.381 4.925 4.556 -0.019 0.000 0.372 21 H C 0.285 175.612 175.328 -0.001 0.000 1.168 21 H CA -0.593 55.455 56.048 0.001 0.000 1.163 21 H CB 1.041 30.803 29.762 -0.000 0.000 1.778 21 H HN 0.097 nan 8.280 nan 0.000 0.551 22 D N 1.770 122.239 120.400 0.116 0.000 2.116 22 D HA -0.142 4.487 4.640 -0.018 0.000 0.193 22 D C 1.929 178.259 176.300 0.051 0.000 0.998 22 D CA 1.931 55.967 54.000 0.060 0.000 0.836 22 D CB -0.330 40.500 40.800 0.049 0.000 0.951 22 D HN 0.817 nan 8.370 nan 0.000 0.449 23 G N 0.262 109.098 108.800 0.060 0.000 2.985 23 G HA2 -0.077 3.873 3.960 -0.018 0.000 0.209 23 G HA3 -0.077 3.873 3.960 -0.018 0.000 0.209 23 G C 0.124 175.046 174.900 0.038 0.000 1.165 23 G CA -0.226 44.896 45.100 0.036 0.000 0.776 23 G HN 0.036 nan 8.290 nan 0.000 0.541 24 D N 0.924 121.363 120.400 0.066 0.000 2.502 24 D HA 0.292 4.921 4.640 -0.018 0.000 0.249 24 D C 1.626 177.938 176.300 0.020 0.000 1.188 24 D CA 0.487 54.523 54.000 0.060 0.000 0.890 24 D CB 1.369 42.231 40.800 0.103 0.000 1.140 24 D HN 0.103 nan 8.370 nan 0.000 0.505 25 A N 3.203 126.027 122.820 0.007 0.000 1.903 25 A HA -0.007 4.303 4.320 -0.018 0.000 0.219 25 A C 1.283 178.840 177.584 -0.046 0.000 1.191 25 A CA 1.964 53.989 52.037 -0.019 0.000 0.638 25 A CB -0.427 18.561 19.000 -0.021 0.000 0.823 25 A HN 0.582 nan 8.150 nan 0.000 0.451 26 G N -2.756 106.014 108.800 -0.050 0.000 3.176 26 G HA2 0.555 4.504 3.960 -0.018 0.000 0.272 26 G HA3 0.555 4.504 3.960 -0.018 0.000 0.272 26 G C -0.749 174.121 174.900 -0.050 0.000 1.349 26 G CA 0.183 45.241 45.100 -0.071 0.000 0.953 26 G HN 1.204 nan 8.290 nan 0.000 0.559 27 V N -2.080 117.798 119.914 -0.061 0.000 2.735 27 V HA 0.581 4.690 4.120 -0.018 0.000 0.310 27 V C -1.170 174.871 176.094 -0.090 0.000 1.061 27 V CA -1.159 61.107 62.300 -0.058 0.000 0.913 27 V CB 1.972 33.773 31.823 -0.036 0.000 1.005 27 V HN 0.574 nan 8.190 nan 0.000 0.428 28 D N 3.935 124.257 120.400 -0.130 0.000 2.350 28 D HA 0.430 5.060 4.640 -0.018 0.000 0.249 28 D C -0.308 175.795 176.300 -0.329 0.000 1.119 28 D CA 0.281 54.147 54.000 -0.222 0.000 0.886 28 D CB 2.046 42.678 40.800 -0.279 0.000 1.195 28 D HN 0.531 nan 8.370 nan 0.000 0.437 29 L N 2.373 123.429 121.223 -0.279 0.000 2.309 29 L HA 0.319 4.648 4.340 -0.018 0.000 0.282 29 L C -0.234 176.447 176.870 -0.315 0.000 1.036 29 L CA -0.879 53.829 54.840 -0.219 0.000 0.806 29 L CB 0.602 42.618 42.059 -0.071 0.000 1.220 29 L HN 0.286 nan 8.230 nan 0.000 0.429 30 Y N 0.256 120.566 120.300 0.016 0.000 2.458 30 Y HA 0.302 4.844 4.550 -0.013 0.000 0.322 30 Y C 0.681 176.594 175.900 0.022 0.000 1.259 30 Y CA -0.405 57.707 58.100 0.019 0.000 1.302 30 Y CB 1.504 39.975 38.460 0.018 0.000 1.314 30 Y HN 0.459 nan 8.280 nan 0.000 0.509 31 S N 0.394 116.213 115.700 0.198 0.000 2.438 31 S HA 0.528 4.987 4.470 -0.018 0.000 0.293 31 S C 0.608 175.279 174.600 0.117 0.000 1.141 31 S CA -0.267 58.006 58.200 0.121 0.000 1.080 31 S CB 0.687 63.943 63.200 0.092 0.000 0.978 31 S HN 0.814 nan 8.310 nan 0.000 0.479 32 A N 4.211 127.084 122.820 0.089 0.000 2.119 32 A HA 0.199 4.509 4.320 -0.018 0.000 0.216 32 A C 0.706 178.323 177.584 0.055 0.000 1.152 32 A CA 0.435 52.511 52.037 0.065 0.000 0.708 32 A CB -0.253 18.779 19.000 0.053 0.000 0.805 32 A HN 0.907 nan 8.150 nan 0.000 0.460 33 E N -0.504 119.732 120.200 0.060 0.000 2.339 33 E HA 0.477 4.816 4.350 -0.018 0.000 0.262 33 E C -1.701 174.941 176.600 0.070 0.000 0.934 33 E CA -1.129 55.304 56.400 0.055 0.000 0.802 33 E CB 0.944 30.670 29.700 0.044 0.000 1.275 33 E HN 0.041 nan 8.360 nan 0.000 0.427 34 D N 1.015 121.459 120.400 0.074 0.000 2.274 34 D HA 0.388 5.017 4.640 -0.018 0.000 0.239 34 D C -0.769 175.569 176.300 0.062 0.000 1.104 34 D CA -0.194 53.867 54.000 0.102 0.000 0.840 34 D CB 1.926 42.801 40.800 0.125 0.000 1.100 34 D HN 0.147 nan 8.370 nan 0.000 0.477 35 V N 1.762 121.700 119.914 0.039 0.000 3.049 35 V HA 0.367 4.476 4.120 -0.018 0.000 0.309 35 V C -0.407 175.681 176.094 -0.010 0.000 1.148 35 V CA -0.900 61.409 62.300 0.016 0.000 0.990 35 V CB 2.827 34.657 31.823 0.012 0.000 1.039 35 V HN 0.443 nan 8.190 nan 0.000 0.430 36 E N 2.354 122.550 120.200 -0.007 0.000 2.241 36 E HA 0.587 4.926 4.350 -0.018 0.000 0.263 36 E C -1.807 174.786 176.600 -0.013 0.000 0.882 36 E CA -0.601 55.787 56.400 -0.019 0.000 0.769 36 E CB 1.724 31.417 29.700 -0.011 0.000 1.185 36 E HN 0.636 nan 8.360 nan 0.000 0.415 37 L N 3.899 125.111 121.223 -0.019 0.000 2.262 37 L HA 0.538 4.867 4.340 -0.018 0.000 0.288 37 L C 0.369 177.232 176.870 -0.012 0.000 1.035 37 L CA -0.642 54.190 54.840 -0.013 0.000 0.820 37 L CB 1.284 43.335 42.059 -0.014 0.000 1.204 37 L HN 0.610 nan 8.230 nan 0.000 0.424 38 A N 5.843 128.658 122.820 -0.008 0.000 2.346 38 A HA 0.484 4.793 4.320 -0.018 0.000 0.252 38 A C -2.299 175.281 177.584 -0.007 0.000 1.089 38 A CA -1.164 50.868 52.037 -0.007 0.000 0.797 38 A CB -0.310 18.687 19.000 -0.004 0.000 1.047 38 A HN 0.445 nan 8.150 nan 0.000 0.494 39 P HA 0.134 nan 4.420 nan 0.000 0.263 39 P C 1.091 178.387 177.300 -0.006 0.000 1.175 39 P CA 2.187 65.283 63.100 -0.007 0.000 0.761 39 P CB 0.378 32.075 31.700 -0.006 0.000 0.794 40 G N 1.795 110.591 108.800 -0.007 0.000 2.270 40 G HA2 -0.276 3.673 3.960 -0.018 0.000 0.268 40 G HA3 -0.276 3.673 3.960 -0.018 0.000 0.268 40 G C 0.452 175.348 174.900 -0.006 0.000 0.982 40 G CA -0.044 45.052 45.100 -0.006 0.000 0.628 40 G HN 0.491 nan 8.290 nan 0.000 0.544 41 R N 0.761 121.257 120.500 -0.006 0.000 2.531 41 R HA 0.636 4.966 4.340 -0.018 0.000 0.273 41 R C 1.075 177.372 176.300 -0.005 0.000 1.070 41 R CA -0.112 55.986 56.100 -0.005 0.000 1.112 41 R CB 0.692 30.989 30.300 -0.004 0.000 1.049 41 R HN 0.825 nan 8.270 nan 0.000 0.508 42 R N -0.314 120.184 120.500 -0.004 0.000 2.912 42 R HA 0.897 5.226 4.340 -0.018 0.000 0.262 42 R C -1.296 175.003 176.300 -0.001 0.000 1.057 42 R CA -1.078 55.020 56.100 -0.004 0.000 0.981 42 R CB 1.790 32.088 30.300 -0.004 0.000 1.201 42 R HN 0.528 nan 8.270 nan 0.000 0.484 43 A N 0.861 123.681 122.820 0.000 0.000 2.605 43 A HA 0.471 4.781 4.320 -0.018 0.000 0.294 43 A C -2.013 175.574 177.584 0.006 0.000 1.062 43 A CA -0.787 51.252 52.037 0.004 0.000 0.682 43 A CB 1.905 20.909 19.000 0.005 0.000 1.278 43 A HN 0.546 nan 8.150 nan 0.000 0.410 44 L N 2.260 123.489 121.223 0.010 0.000 2.259 44 L HA 0.621 4.950 4.340 -0.018 0.000 0.288 44 L C -0.784 176.097 176.870 0.019 0.000 1.051 44 L CA -0.139 54.708 54.840 0.013 0.000 0.824 44 L CB 0.893 42.960 42.059 0.014 0.000 1.206 44 L HN 0.466 nan 8.230 nan 0.000 0.429 45 V N 5.700 125.627 119.914 0.021 0.000 2.483 45 V HA 0.519 4.629 4.120 -0.018 0.000 0.295 45 V C 0.485 176.600 176.094 0.037 0.000 1.035 45 V CA -0.857 61.460 62.300 0.028 0.000 0.896 45 V CB 1.542 33.381 31.823 0.026 0.000 0.986 45 V HN 0.628 nan 8.190 nan 0.000 0.447 46 R N 1.773 122.299 120.500 0.043 0.000 2.539 46 R HA 0.336 4.665 4.340 -0.018 0.000 0.275 46 R C 1.072 177.408 176.300 0.061 0.000 1.077 46 R CA 0.301 56.432 56.100 0.051 0.000 1.097 46 R CB 0.823 31.152 30.300 0.049 0.000 1.018 46 R HN 0.920 nan 8.270 nan 0.000 0.483 47 T N -1.794 112.801 114.554 0.068 0.000 3.040 47 T HA 0.150 4.489 4.350 -0.018 0.000 0.250 47 T C 1.260 176.015 174.700 0.093 0.000 1.058 47 T CA 0.233 62.382 62.100 0.082 0.000 0.988 47 T CB 0.465 69.377 68.868 0.073 0.000 0.993 47 T HN 0.821 nan 8.240 nan 0.000 0.519 48 G N 1.148 109.991 108.800 0.071 0.000 2.198 48 G HA2 -0.134 3.816 3.960 -0.018 0.000 0.260 48 G HA3 -0.134 3.816 3.960 -0.018 0.000 0.260 48 G C 0.105 175.040 174.900 0.057 0.000 1.025 48 G CA 0.518 45.653 45.100 0.059 0.000 0.769 48 G HN 1.722 nan 8.290 nan 0.000 0.507 49 V N -4.493 115.458 119.914 0.063 0.000 3.147 49 V HA 1.015 5.125 4.120 -0.018 0.000 0.306 49 V C -0.176 175.951 176.094 0.055 0.000 1.209 49 V CA -0.498 61.836 62.300 0.056 0.000 1.023 49 V CB 1.770 33.634 31.823 0.068 0.000 1.059 49 V HN 1.950 nan 8.190 nan 0.000 0.435 50 A N 2.071 124.912 122.820 0.036 0.000 2.454 50 A HA 1.048 5.358 4.320 -0.018 0.000 0.302 50 A C -0.500 177.100 177.584 0.027 0.000 1.079 50 A CA -0.182 51.868 52.037 0.023 0.000 0.731 50 A CB 2.005 20.986 19.000 -0.032 0.000 1.299 50 A HN 2.450 nan 8.150 nan 0.000 0.413 51 V N -2.681 117.258 119.914 0.041 0.000 3.167 51 V HA 0.969 5.078 4.120 -0.018 0.000 0.310 51 V C -0.081 176.036 176.094 0.039 0.000 1.207 51 V CA -0.442 61.884 62.300 0.042 0.000 1.059 51 V CB 1.652 33.510 31.823 0.058 0.000 1.079 51 V HN 1.971 nan 8.190 nan 0.000 0.446 52 A N 1.267 124.110 122.820 0.038 0.000 2.842 52 A HA 0.710 5.020 4.320 -0.018 0.000 0.339 52 A C -0.374 177.241 177.584 0.052 0.000 1.177 52 A CA -0.458 51.604 52.037 0.042 0.000 0.797 52 A CB 0.209 19.226 19.000 0.028 0.000 1.094 52 A HN 1.135 nan 8.150 nan 0.000 0.474 53 V N 3.397 123.350 119.914 0.065 0.000 2.493 53 V HA 0.091 4.200 4.120 -0.018 0.000 0.292 53 V C -1.931 174.202 176.094 0.065 0.000 1.016 53 V CA -0.603 61.730 62.300 0.054 0.000 1.097 53 V CB 0.459 32.313 31.823 0.052 0.000 0.947 53 V HN 0.640 nan 8.190 nan 0.000 0.479 54 P HA 0.020 nan 4.420 nan 0.000 0.267 54 P C -0.280 177.085 177.300 0.108 0.000 1.200 54 P CA -0.307 62.845 63.100 0.087 0.000 0.772 54 P CB 0.317 32.055 31.700 0.063 0.000 0.855 55 F N 2.161 122.120 119.950 0.015 0.000 2.607 55 F HA 0.275 4.791 4.527 -0.017 0.000 0.374 55 F C 1.600 177.408 175.800 0.013 0.000 1.104 55 F CA 2.015 60.024 58.000 0.015 0.000 1.296 55 F CB -0.292 38.716 39.000 0.013 0.000 1.085 55 F HN 0.659 nan 8.300 nan 0.000 0.584 56 G N 4.541 112.926 108.800 -0.691 0.000 2.176 56 G HA2 -0.272 3.677 3.960 -0.018 0.000 0.253 56 G HA3 -0.272 3.677 3.960 -0.018 0.000 0.253 56 G C -0.026 174.749 174.900 -0.209 0.000 0.979 56 G CA 0.241 45.079 45.100 -0.436 0.000 0.641 56 G HN 0.648 nan 8.290 nan 0.000 0.530 57 M N -0.463 119.047 119.600 -0.149 0.000 2.716 57 M HA 0.774 5.244 4.480 -0.018 0.000 0.307 57 M C -0.468 175.794 176.300 -0.063 0.000 1.223 57 M CA -1.018 54.236 55.300 -0.077 0.000 0.871 57 M CB 2.875 35.454 32.600 -0.034 0.000 1.739 57 M HN 0.243 nan 8.290 nan 0.000 0.475 58 V N -0.021 119.869 119.914 -0.040 0.000 3.040 58 V HA 0.934 5.043 4.120 -0.018 0.000 0.312 58 V C -0.896 175.189 176.094 -0.015 0.000 1.115 58 V CA -0.356 61.929 62.300 -0.025 0.000 0.998 58 V CB 2.371 34.178 31.823 -0.028 0.000 1.042 58 V HN 0.897 nan 8.190 nan 0.000 0.433 59 G N 4.175 112.972 108.800 -0.006 0.000 2.372 59 G HA2 0.673 4.622 3.960 -0.018 0.000 0.323 59 G HA3 0.673 4.622 3.960 -0.018 0.000 0.323 59 G C -1.482 173.410 174.900 -0.013 0.000 1.152 59 G CA -0.562 44.531 45.100 -0.010 0.000 0.906 59 G HN 0.724 nan 8.290 nan 0.000 0.460 60 L N 1.837 123.039 121.223 -0.035 0.000 2.346 60 L HA 0.467 4.796 4.340 -0.018 0.000 0.276 60 L C -0.362 176.497 176.870 -0.019 0.000 1.006 60 L CA -1.081 53.762 54.840 0.004 0.000 0.817 60 L CB 2.583 44.677 42.059 0.058 0.000 1.272 60 L HN 0.207 nan 8.230 nan 0.000 0.421 61 V N 2.439 122.410 119.914 0.096 0.000 2.311 61 V HA 0.337 4.447 4.120 -0.018 0.000 0.275 61 V C -0.106 176.134 176.094 0.244 0.000 1.022 61 V CA -0.466 61.888 62.300 0.091 0.000 0.830 61 V CB 0.303 32.152 31.823 0.043 0.000 1.012 61 V HN 0.652 nan 8.190 nan 0.000 0.452 62 H N 4.796 123.852 119.070 -0.024 0.000 2.595 62 H HA 0.446 4.979 4.556 -0.039 0.000 0.346 62 H C -2.401 172.913 175.328 -0.025 0.000 1.181 62 H CA -2.306 53.728 56.048 -0.022 0.000 1.242 62 H CB 2.352 32.102 29.762 -0.020 0.000 1.652 62 H HN 0.397 nan 8.280 nan 0.000 0.548 63 P HA 0.159 nan 4.420 nan 0.000 0.276 63 P C -0.696 176.626 177.300 0.037 0.000 1.261 63 P CA -0.493 62.627 63.100 0.034 0.000 0.800 63 P CB 0.852 32.553 31.700 0.003 0.000 1.066 64 R N 0.576 121.084 120.500 0.013 0.000 2.207 64 R HA 0.196 4.525 4.340 -0.018 0.000 0.334 64 R C 1.337 177.641 176.300 0.006 0.000 1.013 64 R CA -0.103 56.002 56.100 0.008 0.000 0.858 64 R CB 0.611 30.907 30.300 -0.007 0.000 1.094 64 R HN 0.552 nan 8.270 nan 0.000 0.457 65 S N 2.283 117.989 115.700 0.009 0.000 2.365 65 S HA -0.212 4.247 4.470 -0.018 0.000 0.225 65 S C 2.027 176.628 174.600 0.001 0.000 1.039 65 S CA 1.231 59.434 58.200 0.004 0.000 1.033 65 S CB -0.591 62.612 63.200 0.006 0.000 0.887 65 S HN 0.805 nan 8.310 nan 0.000 0.447 66 G N 2.726 111.528 108.800 0.003 0.000 2.672 66 G HA2 -0.214 3.735 3.960 -0.018 0.000 0.218 66 G HA3 -0.214 3.735 3.960 -0.018 0.000 0.218 66 G C 1.409 176.308 174.900 -0.001 0.000 1.238 66 G CA 1.315 46.416 45.100 0.002 0.000 0.791 66 G HN 0.519 nan 8.290 nan 0.000 0.606 67 L N 0.929 122.151 121.223 -0.003 0.000 2.187 67 L HA -0.095 4.234 4.340 -0.018 0.000 0.213 67 L C 3.391 180.257 176.870 -0.007 0.000 1.100 67 L CA 0.851 55.687 54.840 -0.006 0.000 0.765 67 L CB -0.493 41.561 42.059 -0.009 0.000 0.904 67 L HN 0.359 nan 8.230 nan 0.000 0.437 68 A N -0.177 122.640 122.820 -0.006 0.000 1.877 68 A HA -0.185 4.124 4.320 -0.018 0.000 0.216 68 A C 2.398 179.977 177.584 -0.008 0.000 1.186 68 A CA 2.375 54.407 52.037 -0.008 0.000 0.620 68 A CB -0.785 18.210 19.000 -0.008 0.000 0.822 68 A HN 0.358 nan 8.150 nan 0.000 0.443 69 T N -0.525 114.025 114.554 -0.006 0.000 2.732 69 T HA -0.071 4.269 4.350 -0.018 0.000 0.261 69 T C 2.110 176.807 174.700 -0.005 0.000 1.040 69 T CA 1.329 63.425 62.100 -0.006 0.000 1.145 69 T CB -0.223 68.643 68.868 -0.004 0.000 0.866 69 T HN 0.477 nan 8.240 nan 0.000 0.427 70 R N 0.733 121.231 120.500 -0.004 0.000 2.083 70 R HA -0.065 4.265 4.340 -0.018 0.000 0.237 70 R C 2.326 178.623 176.300 -0.006 0.000 1.137 70 R CA 1.779 57.877 56.100 -0.004 0.000 0.951 70 R CB -0.393 29.906 30.300 -0.002 0.000 0.851 70 R HN 0.457 nan 8.270 nan 0.000 0.434 71 V N -4.749 115.160 119.914 -0.008 0.000 3.432 71 V HA 0.481 4.590 4.120 -0.018 0.000 0.298 71 V C 0.745 176.832 176.094 -0.011 0.000 1.464 71 V CA 0.283 62.577 62.300 -0.011 0.000 1.046 71 V CB 0.642 32.456 31.823 -0.015 0.000 0.887 71 V HN 0.429 nan 8.190 nan 0.000 0.441 72 G N 1.225 110.018 108.800 -0.011 0.000 2.160 72 G HA2 -0.233 3.716 3.960 -0.018 0.000 0.244 72 G HA3 -0.233 3.716 3.960 -0.018 0.000 0.244 72 G C -0.325 174.567 174.900 -0.012 0.000 1.022 72 G CA 0.387 45.480 45.100 -0.011 0.000 0.741 72 G HN 0.839 nan 8.290 nan 0.000 0.508 73 L N 1.241 122.456 121.223 -0.013 0.000 2.360 73 L HA 0.781 5.110 4.340 -0.018 0.000 0.276 73 L C 0.438 177.300 176.870 -0.012 0.000 1.121 73 L CA 0.733 55.565 54.840 -0.013 0.000 0.845 73 L CB 1.442 43.492 42.059 -0.014 0.000 1.143 73 L HN 0.340 nan 8.230 nan 0.000 0.452 74 S N 4.454 120.146 115.700 -0.012 0.000 2.806 74 S HA 0.736 5.195 4.470 -0.018 0.000 0.306 74 S C -0.956 173.637 174.600 -0.012 0.000 1.167 74 S CA -0.716 57.476 58.200 -0.014 0.000 0.847 74 S CB 1.001 64.192 63.200 -0.016 0.000 1.216 74 S HN 0.481 nan 8.310 nan 0.000 0.532 75 I N 2.487 123.048 120.570 -0.014 0.000 2.468 75 I HA 0.287 4.446 4.170 -0.018 0.000 0.284 75 I C 1.026 177.134 176.117 -0.016 0.000 1.038 75 I CA -0.615 60.679 61.300 -0.012 0.000 1.083 75 I CB 1.921 39.917 38.000 -0.006 0.000 1.223 75 I HN 0.476 nan 8.210 nan 0.000 0.443 76 V N 4.581 124.487 119.914 -0.014 0.000 2.277 76 V HA -0.318 3.791 4.120 -0.018 0.000 0.253 76 V C 1.864 177.947 176.094 -0.019 0.000 1.067 76 V CA 2.445 64.735 62.300 -0.016 0.000 1.047 76 V CB -0.659 31.157 31.823 -0.013 0.000 0.649 76 V HN 0.991 nan 8.190 nan 0.000 0.447 77 N N -0.382 118.307 118.700 -0.019 0.000 2.295 77 N HA 0.027 4.756 4.740 -0.018 0.000 0.221 77 N C 0.503 175.998 175.510 -0.024 0.000 1.129 77 N CA 0.293 53.330 53.050 -0.023 0.000 0.836 77 N CB 0.303 38.776 38.487 -0.024 0.000 1.040 77 N HN 0.386 nan 8.380 nan 0.000 0.494 78 S N 2.507 118.191 115.700 -0.028 0.000 2.552 78 S HA 0.142 4.601 4.470 -0.018 0.000 0.289 78 S C -2.157 172.409 174.600 -0.057 0.000 1.304 78 S CA -0.788 57.389 58.200 -0.039 0.000 1.063 78 S CB 0.120 63.286 63.200 -0.057 0.000 0.848 78 S HN 0.307 nan 8.310 nan 0.000 0.499 79 P HA 0.296 nan 4.420 nan 0.000 0.293 79 P C -0.009 177.301 177.300 0.016 0.000 1.300 79 P CA -0.419 62.668 63.100 -0.021 0.000 0.792 79 P CB 0.755 32.428 31.700 -0.045 0.000 0.925 80 G N 2.679 111.496 108.800 0.028 0.000 2.353 80 G HA2 0.231 4.181 3.960 -0.018 0.000 0.239 80 G HA3 0.231 4.181 3.960 -0.018 0.000 0.239 80 G C -0.183 174.717 174.900 -0.000 0.000 1.295 80 G CA 0.011 45.111 45.100 -0.000 0.000 0.884 80 G HN 0.453 nan 8.290 nan 0.000 0.537 81 T N 3.607 118.142 114.554 -0.031 0.000 2.749 81 T HA 0.357 4.696 4.350 -0.018 0.000 0.287 81 T C 0.210 174.867 174.700 -0.073 0.000 0.970 81 T CA -0.358 61.722 62.100 -0.034 0.000 0.980 81 T CB 1.096 69.944 68.868 -0.034 0.000 0.924 81 T HN 0.238 nan 8.240 nan 0.000 0.456 82 I N 3.964 124.504 120.570 -0.051 0.000 2.306 82 I HA 0.244 4.404 4.170 -0.018 0.000 0.288 82 I C 0.426 176.538 176.117 -0.008 0.000 1.036 82 I CA -0.834 60.431 61.300 -0.058 0.000 1.221 82 I CB 0.711 38.714 38.000 0.005 0.000 1.385 82 I HN 0.553 nan 8.210 nan 0.000 0.472 83 D N 4.616 125.011 120.400 -0.008 0.000 2.382 83 D HA 0.137 4.766 4.640 -0.018 0.000 0.240 83 D C 1.140 177.498 176.300 0.098 0.000 1.146 83 D CA -0.021 54.003 54.000 0.040 0.000 0.897 83 D CB 1.709 42.534 40.800 0.042 0.000 1.197 83 D HN 0.587 nan 8.370 nan 0.000 0.432 84 A N 2.054 124.919 122.820 0.075 0.000 2.024 84 A HA -0.101 4.209 4.320 -0.018 0.000 0.220 84 A C 1.925 179.592 177.584 0.138 0.000 1.164 84 A CA 1.866 53.963 52.037 0.100 0.000 0.643 84 A CB -0.499 18.553 19.000 0.087 0.000 0.806 84 A HN 0.641 nan 8.150 nan 0.000 0.451 85 G N -2.780 106.109 108.800 0.149 0.000 2.880 85 G HA2 0.177 4.127 3.960 -0.018 0.000 0.209 85 G HA3 0.177 4.127 3.960 -0.018 0.000 0.209 85 G C 0.363 175.348 174.900 0.142 0.000 1.157 85 G CA -0.019 45.162 45.100 0.136 0.000 0.779 85 G HN 0.446 nan 8.290 nan 0.000 0.539 86 Y N 1.627 121.948 120.300 0.035 0.000 2.442 86 Y HA 0.372 4.933 4.550 0.019 0.000 0.330 86 Y C 1.026 176.940 175.900 0.024 0.000 1.129 86 Y CA -0.498 57.618 58.100 0.026 0.000 1.365 86 Y CB 0.795 39.268 38.460 0.022 0.000 1.233 86 Y HN -0.100 nan 8.280 nan 0.000 0.529 87 R N 4.050 124.232 120.500 -0.531 0.000 2.572 87 R HA 0.246 4.575 4.340 -0.018 0.000 0.370 87 R C 0.431 176.366 176.300 -0.609 0.000 1.005 87 R CA 0.291 56.147 56.100 -0.406 0.000 1.146 87 R CB 0.515 30.696 30.300 -0.198 0.000 1.390 87 R HN 0.859 nan 8.270 nan 0.000 0.553 88 G N 0.535 108.500 108.800 -1.392 0.000 2.588 88 G HA2 0.120 4.069 3.960 -0.018 0.000 0.281 88 G HA3 0.120 4.069 3.960 -0.018 0.000 0.281 88 G C -0.554 174.151 174.900 -0.324 0.000 1.236 88 G CA -0.372 44.223 45.100 -0.841 0.000 0.969 88 G HN 0.120 nan 8.290 nan 0.000 0.504 89 E N -0.885 119.313 120.200 -0.004 0.000 2.373 89 E HA 0.184 4.523 4.350 -0.018 0.000 0.267 89 E C -0.030 176.721 176.600 0.251 0.000 1.032 89 E CA -0.397 56.067 56.400 0.106 0.000 0.889 89 E CB 0.512 30.256 29.700 0.073 0.000 0.984 89 E HN 0.239 nan 8.360 nan 0.000 0.425 90 I N 4.206 124.892 120.570 0.194 0.000 2.496 90 I HA 0.133 4.292 4.170 -0.018 0.000 0.285 90 I C 0.261 176.437 176.117 0.099 0.000 1.080 90 I CA 0.174 61.571 61.300 0.161 0.000 1.404 90 I CB 0.681 38.748 38.000 0.111 0.000 1.403 90 I HN 0.399 nan 8.210 nan 0.000 0.539 91 K N 5.053 125.493 120.400 0.067 0.000 2.375 91 K HA 0.701 5.010 4.320 -0.018 0.000 0.249 91 K C -1.456 175.155 176.600 0.019 0.000 0.942 91 K CA -0.829 55.484 56.287 0.044 0.000 0.806 91 K CB 2.966 35.493 32.500 0.045 0.000 1.227 91 K HN 0.234 nan 8.250 nan 0.000 0.430 92 V N 1.511 121.435 119.914 0.018 0.000 2.448 92 V HA 0.370 4.479 4.120 -0.018 0.000 0.295 92 V C -0.302 175.796 176.094 0.006 0.000 1.025 92 V CA -0.958 61.347 62.300 0.009 0.000 0.859 92 V CB 1.487 33.316 31.823 0.010 0.000 0.988 92 V HN 0.915 nan 8.190 nan 0.000 0.431 93 A N 6.715 129.534 122.820 -0.001 0.000 2.922 93 A HA 0.540 4.850 4.320 -0.018 0.000 0.298 93 A C -0.003 177.579 177.584 -0.003 0.000 1.588 93 A CA -0.188 51.847 52.037 -0.002 0.000 1.288 93 A CB -0.602 18.393 19.000 -0.007 0.000 1.130 93 A HN 0.807 nan 8.150 nan 0.000 0.557 94 L N 2.142 123.364 121.223 -0.001 0.000 2.416 94 L HA 0.425 4.754 4.340 -0.018 0.000 0.272 94 L C 0.160 177.027 176.870 -0.006 0.000 1.161 94 L CA 0.107 54.945 54.840 -0.004 0.000 0.845 94 L CB 0.937 42.994 42.059 -0.003 0.000 1.119 94 L HN 0.656 nan 8.230 nan 0.000 0.464 95 I N 3.073 123.638 120.570 -0.008 0.000 2.619 95 I HA 0.286 4.446 4.170 -0.018 0.000 0.292 95 I C -0.795 175.315 176.117 -0.011 0.000 1.100 95 I CA -0.634 60.661 61.300 -0.009 0.000 1.043 95 I CB 2.028 40.023 38.000 -0.009 0.000 1.239 95 I HN 0.533 nan 8.210 nan 0.000 0.420 96 N N 7.600 126.294 118.700 -0.011 0.000 2.437 96 N HA 0.265 4.994 4.740 -0.018 0.000 0.243 96 N C 0.060 175.563 175.510 -0.011 0.000 1.041 96 N CA -0.121 52.922 53.050 -0.012 0.000 0.940 96 N CB 0.732 39.212 38.487 -0.012 0.000 1.133 96 N HN 0.722 nan 8.380 nan 0.000 0.506 97 L N 1.408 122.625 121.223 -0.011 0.000 2.612 97 L HA 0.177 4.506 4.340 -0.018 0.000 0.230 97 L C 0.554 177.418 176.870 -0.010 0.000 1.140 97 L CA -0.087 54.747 54.840 -0.010 0.000 0.896 97 L CB -0.351 41.701 42.059 -0.012 0.000 1.065 97 L HN 0.490 nan 8.230 nan 0.000 0.447 98 D N -0.018 120.376 120.400 -0.010 0.000 2.344 98 D HA 0.090 4.720 4.640 -0.018 0.000 0.244 98 D C -1.593 174.703 176.300 -0.008 0.000 1.134 98 D CA -1.375 52.620 54.000 -0.009 0.000 0.930 98 D CB 1.561 42.356 40.800 -0.009 0.000 1.175 98 D HN -0.162 nan 8.370 nan 0.000 0.437 99 P HA 0.166 nan 4.420 nan 0.000 0.230 99 P C -0.302 176.995 177.300 -0.005 0.000 1.168 99 P CA 0.582 63.678 63.100 -0.006 0.000 0.793 99 P CB 0.567 32.264 31.700 -0.005 0.000 0.851 100 A N -1.499 121.318 122.820 -0.005 0.000 1.895 100 A HA 0.579 4.888 4.320 -0.018 0.000 0.198 100 A C 0.940 178.521 177.584 -0.005 0.000 1.709 100 A CA 0.356 52.390 52.037 -0.005 0.000 1.194 100 A CB -0.460 18.538 19.000 -0.004 0.000 1.260 100 A HN 0.100 nan 8.150 nan 0.000 0.441 101 A N 1.855 124.671 122.820 -0.006 0.000 2.354 101 A HA 0.626 4.935 4.320 -0.018 0.000 0.281 101 A C -2.551 175.027 177.584 -0.010 0.000 1.174 101 A CA -1.187 50.846 52.037 -0.007 0.000 0.828 101 A CB -0.371 18.625 19.000 -0.007 0.000 1.099 101 A HN 0.213 nan 8.150 nan 0.000 0.516 102 P HA 0.229 nan 4.420 nan 0.000 0.271 102 P C -0.633 176.654 177.300 -0.022 0.000 1.238 102 P CA 0.146 63.238 63.100 -0.015 0.000 0.794 102 P CB 0.446 32.138 31.700 -0.012 0.000 0.959 103 I N 0.236 120.789 120.570 -0.029 0.000 2.447 103 I HA 0.225 4.385 4.170 -0.018 0.000 0.287 103 I C -0.787 175.291 176.117 -0.064 0.000 1.023 103 I CA -0.902 60.373 61.300 -0.042 0.000 1.083 103 I CB 1.952 39.931 38.000 -0.035 0.000 1.245 103 I HN -0.093 nan 8.210 nan 0.000 0.434 104 V N 7.412 127.263 119.914 -0.104 0.000 2.333 104 V HA 0.296 4.405 4.120 -0.018 0.000 0.274 104 V C 0.087 176.011 176.094 -0.283 0.000 1.028 104 V CA -0.575 61.619 62.300 -0.177 0.000 0.851 104 V CB 1.702 33.402 31.823 -0.206 0.000 1.000 104 V HN 0.381 nan 8.190 nan 0.000 0.456 105 V N 5.460 125.252 119.914 -0.203 0.000 2.439 105 V HA 0.412 4.522 4.120 -0.018 0.000 0.282 105 V C -0.187 175.832 176.094 -0.124 0.000 1.039 105 V CA -0.584 61.624 62.300 -0.153 0.000 0.913 105 V CB 1.107 32.903 31.823 -0.046 0.000 0.983 105 V HN 0.862 nan 8.190 nan 0.000 0.460 106 H N 3.128 122.217 119.070 0.031 0.000 2.472 106 H HA 0.448 4.994 4.556 -0.018 0.000 0.338 106 H C 0.345 175.698 175.328 0.043 0.000 1.133 106 H CA -0.931 55.135 56.048 0.031 0.000 1.216 106 H CB 1.323 31.102 29.762 0.029 0.000 1.497 106 H HN 0.574 nan 8.280 nan 0.000 0.500 107 R N 1.748 122.355 120.500 0.178 0.000 2.504 107 R HA 0.026 4.355 4.340 -0.018 0.000 0.291 107 R C 0.551 176.913 176.300 0.103 0.000 0.974 107 R CA 1.376 57.540 56.100 0.107 0.000 1.077 107 R CB -0.247 30.089 30.300 0.060 0.000 0.926 107 R HN 1.092 nan 8.270 nan 0.000 0.407 108 G N 3.015 111.885 108.800 0.117 0.000 2.195 108 G HA2 -0.202 3.747 3.960 -0.018 0.000 0.224 108 G HA3 -0.202 3.747 3.960 -0.018 0.000 0.224 108 G C -0.371 174.684 174.900 0.258 0.000 0.990 108 G CA 0.101 45.266 45.100 0.108 0.000 0.639 108 G HN 0.662 nan 8.290 nan 0.000 0.514 109 D N 0.563 121.103 120.400 0.233 0.000 2.313 109 D HA 0.483 5.112 4.640 -0.018 0.000 0.247 109 D C 0.842 177.247 176.300 0.175 0.000 1.094 109 D CA -0.185 53.936 54.000 0.200 0.000 0.925 109 D CB 0.569 41.441 40.800 0.119 0.000 1.188 109 D HN 0.327 nan 8.370 nan 0.000 0.430 110 R N 1.415 121.940 120.500 0.042 0.000 2.210 110 R HA 0.270 4.600 4.340 -0.018 0.000 0.338 110 R C 1.070 177.322 176.300 -0.080 0.000 1.062 110 R CA -0.136 55.862 56.100 -0.169 0.000 0.902 110 R CB 0.540 30.714 30.300 -0.210 0.000 1.050 110 R HN 0.484 nan 8.270 nan 0.000 0.461 111 I N -1.456 119.070 120.570 -0.074 0.000 4.070 111 I HA 0.470 4.629 4.170 -0.018 0.000 0.328 111 I C 0.382 176.478 176.117 -0.036 0.000 1.298 111 I CA -0.142 61.138 61.300 -0.035 0.000 1.173 111 I CB 0.622 38.618 38.000 -0.007 0.000 1.051 111 I HN 0.453 nan 8.210 nan 0.000 0.409 112 A N 1.538 124.322 122.820 -0.060 0.000 2.540 112 A HA 0.638 4.947 4.320 -0.018 0.000 0.291 112 A C -1.627 175.919 177.584 -0.064 0.000 1.083 112 A CA -0.707 51.308 52.037 -0.037 0.000 0.650 112 A CB 0.987 19.979 19.000 -0.013 0.000 1.292 112 A HN 0.379 nan 8.150 nan 0.000 0.435 113 Q N 0.022 119.800 119.800 -0.038 0.000 2.394 113 Q HA 0.792 5.121 4.340 -0.018 0.000 0.273 113 Q C -1.688 174.263 176.000 -0.083 0.000 1.089 113 Q CA -0.865 54.898 55.803 -0.067 0.000 0.812 113 Q CB 2.169 30.873 28.738 -0.058 0.000 1.353 113 Q HN 0.915 nan 8.270 nan 0.000 0.438 114 L N 2.610 123.774 121.223 -0.098 0.000 2.305 114 L HA 0.510 4.839 4.340 -0.018 0.000 0.284 114 L C -1.823 174.959 176.870 -0.146 0.000 1.013 114 L CA -0.489 54.285 54.840 -0.110 0.000 0.819 114 L CB 1.377 43.403 42.059 -0.056 0.000 1.227 114 L HN 0.720 nan 8.230 nan 0.000 0.417 115 L N 5.035 126.124 121.223 -0.225 0.000 2.332 115 L HA 0.749 5.078 4.340 -0.018 0.000 0.269 115 L C -0.710 176.089 176.870 -0.118 0.000 1.016 115 L CA -0.587 54.133 54.840 -0.200 0.000 0.809 115 L CB 2.190 44.055 42.059 -0.323 0.000 1.280 115 L HN 0.330 nan 8.230 nan 0.000 0.447 116 V N 1.152 121.020 119.914 -0.076 0.000 2.577 116 V HA 0.565 4.674 4.120 -0.018 0.000 0.303 116 V C -0.552 175.521 176.094 -0.035 0.000 1.042 116 V CA -0.659 61.615 62.300 -0.044 0.000 0.872 116 V CB 1.647 33.454 31.823 -0.026 0.000 0.998 116 V HN 0.753 nan 8.190 nan 0.000 0.423 117 Q N 2.637 122.420 119.800 -0.028 0.000 2.528 117 Q HA 0.636 4.965 4.340 -0.018 0.000 0.289 117 Q C -0.802 175.181 176.000 -0.028 0.000 1.091 117 Q CA -1.090 54.700 55.803 -0.022 0.000 0.797 117 Q CB 3.105 31.835 28.738 -0.014 0.000 1.466 117 Q HN 0.599 nan 8.270 nan 0.000 0.436 118 R N -0.004 120.480 120.500 -0.028 0.000 2.577 118 R HA 0.565 4.895 4.340 -0.018 0.000 0.269 118 R C -0.915 175.356 176.300 -0.048 0.000 1.084 118 R CA -0.438 55.637 56.100 -0.042 0.000 1.163 118 R CB 1.123 31.403 30.300 -0.033 0.000 1.100 118 R HN 0.293 nan 8.270 nan 0.000 0.547 119 V N 1.839 121.710 119.914 -0.072 0.000 2.668 119 V HA 0.140 4.250 4.120 -0.018 0.000 0.304 119 V C -1.063 174.982 176.094 -0.082 0.000 1.071 119 V CA -0.791 61.468 62.300 -0.069 0.000 0.894 119 V CB 2.013 33.791 31.823 -0.074 0.000 1.008 119 V HN 0.645 nan 8.190 nan 0.000 0.425 120 E N 5.905 126.072 120.200 -0.055 0.000 2.406 120 E HA 0.156 4.495 4.350 -0.018 0.000 0.258 120 E C -0.194 176.372 176.600 -0.057 0.000 1.043 120 E CA 0.220 56.591 56.400 -0.048 0.000 0.929 120 E CB 0.888 30.572 29.700 -0.027 0.000 0.969 120 E HN 0.585 nan 8.360 nan 0.000 0.462 121 L N 4.737 125.916 121.223 -0.073 0.000 2.536 121 L HA 0.085 4.414 4.340 -0.018 0.000 0.242 121 L C 0.503 177.359 176.870 -0.022 0.000 1.280 121 L CA -0.679 54.121 54.840 -0.067 0.000 1.221 121 L CB -0.278 41.712 42.059 -0.114 0.000 1.449 121 L HN 0.243 nan 8.230 nan 0.000 0.405 122 V N -0.825 119.081 119.914 -0.014 0.000 3.032 122 V HA 0.078 4.187 4.120 -0.018 0.000 0.307 122 V C 0.272 176.372 176.094 0.011 0.000 1.097 122 V CA -0.441 61.860 62.300 0.002 0.000 1.191 122 V CB 1.068 32.894 31.823 0.004 0.000 0.964 122 V HN 0.726 nan 8.190 nan 0.000 0.494 123 E N 2.967 123.178 120.200 0.017 0.000 2.113 123 E HA 0.468 4.807 4.350 -0.018 0.000 0.273 123 E C -1.224 175.388 176.600 0.021 0.000 0.924 123 E CA -0.981 55.432 56.400 0.021 0.000 0.764 123 E CB 1.445 31.160 29.700 0.024 0.000 1.104 123 E HN 0.729 nan 8.360 nan 0.000 0.406 124 L N 4.366 125.601 121.223 0.020 0.000 2.410 124 L HA 0.158 4.488 4.340 -0.018 0.000 0.273 124 L C -0.476 176.405 176.870 0.018 0.000 1.152 124 L CA 0.051 54.904 54.840 0.021 0.000 0.855 124 L CB 1.373 43.443 42.059 0.017 0.000 1.129 124 L HN 0.422 nan 8.230 nan 0.000 0.463 125 V N 3.636 123.563 119.914 0.022 0.000 2.305 125 V HA 0.224 4.334 4.120 -0.018 0.000 0.275 125 V C 0.253 176.352 176.094 0.008 0.000 1.020 125 V CA -0.851 61.459 62.300 0.017 0.000 0.811 125 V CB 1.029 32.866 31.823 0.023 0.000 1.031 125 V HN 0.744 nan 8.190 nan 0.000 0.439 126 E N 3.447 123.643 120.200 -0.006 0.000 2.414 126 E HA 0.361 4.700 4.350 -0.018 0.000 0.263 126 E C -0.470 176.108 176.600 -0.038 0.000 1.000 126 E CA -0.137 56.246 56.400 -0.028 0.000 0.914 126 E CB 1.280 30.962 29.700 -0.030 0.000 0.948 126 E HN 0.624 nan 8.360 nan 0.000 0.444 127 V N 1.222 121.091 119.914 -0.074 0.000 2.962 127 V HA 0.306 4.416 4.120 -0.018 0.000 0.313 127 V C 0.965 176.984 176.094 -0.125 0.000 1.099 127 V CA 0.006 62.258 62.300 -0.081 0.000 0.971 127 V CB 1.459 33.241 31.823 -0.069 0.000 1.028 127 V HN 0.816 nan 8.190 nan 0.000 0.430 128 S N 1.845 117.488 115.700 -0.095 0.000 2.368 128 S HA 0.020 4.480 4.470 -0.018 0.000 0.225 128 S C 0.899 175.410 174.600 -0.149 0.000 1.030 128 S CA 0.991 59.133 58.200 -0.097 0.000 0.999 128 S CB -0.563 62.602 63.200 -0.059 0.000 0.844 128 S HN 2.269 nan 8.310 nan 0.000 0.459 129 S N -1.477 114.122 115.700 -0.169 0.000 2.578 129 S HA 0.564 5.023 4.470 -0.018 0.000 0.272 129 S C 0.018 174.511 174.600 -0.178 0.000 1.145 129 S CA -0.884 57.176 58.200 -0.233 0.000 0.835 129 S CB -0.287 62.850 63.200 -0.105 0.000 1.104 129 S HN 0.095 nan 8.310 nan 0.000 0.458 130 F N 0.963 120.912 119.950 -0.001 0.000 2.134 130 F HA -0.073 4.442 4.527 -0.019 0.000 0.299 130 F C 2.598 178.397 175.800 -0.001 0.000 1.097 130 F CA 1.490 59.489 58.000 -0.001 0.000 1.264 130 F CB -0.104 38.895 39.000 -0.001 0.000 1.001 130 F HN 0.709 nan 8.300 nan 0.000 0.479 131 D N 0.593 121.096 120.400 0.172 0.000 2.092 131 D HA -0.184 4.445 4.640 -0.018 0.000 0.193 131 D C 1.950 178.286 176.300 0.061 0.000 0.994 131 D CA 1.413 55.471 54.000 0.097 0.000 0.828 131 D CB -0.145 40.694 40.800 0.066 0.000 0.963 131 D HN 0.373 nan 8.370 nan 0.000 0.450 132 E N -0.165 120.056 120.200 0.036 0.000 2.204 132 E HA -0.108 4.232 4.350 -0.018 0.000 0.195 132 E C 1.696 178.311 176.600 0.026 0.000 0.990 132 E CA 0.740 57.151 56.400 0.018 0.000 0.821 132 E CB 0.036 29.734 29.700 -0.004 0.000 0.750 132 E HN 0.212 nan 8.360 nan 0.000 0.477 133 A N 0.072 122.919 122.820 0.045 0.000 2.238 133 A HA 0.298 4.607 4.320 -0.018 0.000 0.210 133 A C 1.541 179.167 177.584 0.070 0.000 1.179 133 A CA 0.649 52.719 52.037 0.056 0.000 0.827 133 A CB 0.023 19.067 19.000 0.075 0.000 0.856 133 A HN 0.273 nan 8.150 nan 0.000 0.488 134 G N -0.931 107.913 108.800 0.074 0.000 2.182 134 G HA2 -0.193 3.756 3.960 -0.018 0.000 0.248 134 G HA3 -0.193 3.756 3.960 -0.018 0.000 0.248 134 G C 0.287 175.228 174.900 0.068 0.000 1.042 134 G CA 0.384 45.520 45.100 0.059 0.000 0.775 134 G HN 0.527 nan 8.290 nan 0.000 0.501 135 L N -0.283 121.009 121.223 0.115 0.000 3.014 135 L HA 0.540 4.869 4.340 -0.018 0.000 0.263 135 L C 1.804 178.684 176.870 0.017 0.000 1.207 135 L CA 0.076 54.965 54.840 0.082 0.000 1.017 135 L CB 0.056 42.228 42.059 0.188 0.000 1.360 135 L HN 0.508 nan 8.230 nan 0.000 0.560 136 A N 0.000 122.855 122.820 0.058 0.000 2.254 136 A HA 0.000 4.309 4.320 -0.018 0.000 0.244 136 A CA 0.000 52.057 52.037 0.033 0.000 0.836 136 A CB 0.000 19.026 19.000 0.043 0.000 0.831 136 A HN 0.000 nan 8.150 nan 0.000 0.486