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 2vcv_1_A DATA FIRST_RESID 4 DATA SEQUENCE KPKLHYFNGR GRMEPIRWLL AAAGVEFEEK FIGSAEDLGK LRNDGSLMFQ DATA SEQUENCE QVPMVEIDGM KLVQTRAILN YIASKYNLYG KDIKERALID MYTEGMADLN DATA SEQUENCE EMILLLPLCR PEEKDAKIAL IKEKTKSRYF PAFEKVLQSH GQDYLVGNKL DATA SEQUENCE SRADISLVEL LYYVEELDSS LISNFPLLKA LKTRISNLPT VKKFLQPGSP DATA SEQUENCE RKPPADAKAL EEARKIFRF 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.664 176.600 0.107 0.000 0.988 4 K CA 0.000 56.338 56.287 0.085 0.000 0.838 4 K CB 0.000 32.534 32.500 0.057 0.000 1.064 5 P HA -0.004 nan 4.420 nan 0.000 0.266 5 P C -1.215 176.162 177.300 0.128 0.000 1.195 5 P CA -0.064 63.116 63.100 0.134 0.000 0.768 5 P CB 0.497 32.282 31.700 0.142 0.000 0.838 6 K N 3.244 123.701 120.400 0.095 0.000 2.358 6 K HA 0.405 4.724 4.320 -0.002 0.000 0.260 6 K C -0.959 175.673 176.600 0.053 0.000 0.956 6 K CA -0.488 55.831 56.287 0.054 0.000 0.834 6 K CB 0.487 32.998 32.500 0.018 0.000 1.102 6 K HN 0.360 nan 8.250 nan 0.000 0.431 7 L N 5.153 126.376 121.223 0.001 0.000 2.264 7 L HA 0.371 4.710 4.340 -0.002 0.000 0.289 7 L C -0.083 176.791 176.870 0.006 0.000 1.044 7 L CA -0.843 54.015 54.840 0.030 0.000 0.807 7 L CB 0.886 42.929 42.059 -0.026 0.000 1.192 7 L HN 0.551 nan 8.230 nan 0.000 0.425 8 H N 4.006 123.150 119.070 0.123 0.000 2.594 8 H HA 0.427 4.981 4.556 -0.002 0.000 0.304 8 H C -1.233 174.322 175.328 0.379 0.000 1.068 8 H CA -0.141 56.022 56.048 0.193 0.000 1.308 8 H CB 1.464 31.320 29.762 0.156 0.000 1.409 8 H HN 0.500 nan 8.280 nan 0.000 0.460 9 Y N 2.380 122.868 120.300 0.313 0.000 2.750 9 Y HA 0.116 4.666 4.550 -0.001 0.000 0.335 9 Y C -1.075 175.108 175.900 0.472 0.000 1.252 9 Y CA -1.681 56.659 58.100 0.399 0.000 1.064 9 Y CB 0.967 39.620 38.460 0.321 0.000 1.321 9 Y HN 0.448 nan 8.280 nan 0.000 0.451 10 F N 1.667 121.588 119.950 -0.049 0.000 2.403 10 F HA 0.341 4.867 4.527 -0.002 0.000 0.320 10 F C 0.273 176.145 175.800 0.121 0.000 1.176 10 F CA -0.403 57.608 58.000 0.017 0.000 1.206 10 F CB 0.374 39.319 39.000 -0.093 0.000 1.235 10 F HN 0.540 nan 8.300 nan 0.000 0.565 11 N N 1.576 119.949 118.700 -0.545 0.000 2.744 11 N HA 0.445 5.184 4.740 -0.002 0.000 0.290 11 N C -0.444 174.463 175.510 -1.005 0.000 1.206 11 N CA 0.141 52.615 53.050 -0.960 0.000 1.119 11 N CB -0.568 37.312 38.487 -1.012 0.000 1.449 11 N HN 1.034 nan 8.380 nan 0.000 0.514 12 G N 0.850 108.953 108.800 -1.162 0.000 2.451 12 G HA2 0.088 4.047 3.960 -0.002 0.000 0.292 12 G HA3 0.088 4.047 3.960 -0.002 0.000 0.292 12 G C 0.077 174.796 174.900 -0.301 0.000 1.427 12 G CA -0.684 43.904 45.100 -0.853 0.000 0.792 12 G HN 0.297 nan 8.290 nan 0.000 0.498 13 R N -0.140 120.381 120.500 0.034 0.000 2.082 13 R HA 0.149 4.488 4.340 -0.002 0.000 0.228 13 R C 2.332 178.796 176.300 0.273 0.000 1.140 13 R CA 1.772 57.962 56.100 0.150 0.000 0.920 13 R CB -0.862 29.498 30.300 0.100 0.000 0.828 13 R HN 1.341 nan 8.270 nan 0.000 0.430 14 G N 0.774 109.814 108.800 0.399 0.000 2.660 14 G HA2 -0.405 3.554 3.960 -0.002 0.000 0.338 14 G HA3 -0.405 3.554 3.960 -0.002 0.000 0.338 14 G C 0.613 175.597 174.900 0.141 0.000 1.336 14 G CA 1.019 46.362 45.100 0.405 0.000 0.990 14 G HN 0.421 nan 8.290 nan 0.000 0.537 15 R N -0.701 119.820 120.500 0.034 0.000 2.280 15 R HA 0.230 4.569 4.340 -0.002 0.000 0.195 15 R C 2.498 178.638 176.300 -0.268 0.000 0.935 15 R CA 0.894 56.925 56.100 -0.114 0.000 1.033 15 R CB -0.091 30.157 30.300 -0.086 0.000 0.964 15 R HN 0.432 nan 8.270 nan 0.000 0.489 16 M N 1.147 120.406 119.600 -0.569 0.000 2.419 16 M HA -0.043 4.436 4.480 -0.002 0.000 0.264 16 M C 1.738 177.958 176.300 -0.134 0.000 1.082 16 M CA 1.505 56.523 55.300 -0.471 0.000 1.119 16 M CB 0.093 32.255 32.600 -0.729 0.000 1.398 16 M HN -0.135 nan 8.290 nan 0.000 0.453 17 E N 0.308 120.510 120.200 0.003 0.000 2.085 17 E HA -0.140 4.209 4.350 -0.002 0.000 0.194 17 E C -0.892 175.864 176.600 0.261 0.000 0.994 17 E CA 1.820 58.347 56.400 0.211 0.000 0.801 17 E CB -1.273 28.617 29.700 0.318 0.000 0.743 17 E HN 0.334 nan 8.360 nan 0.000 0.453 18 P HA -0.130 nan 4.420 nan 0.000 0.218 18 P C 1.014 178.334 177.300 0.034 0.000 1.148 18 P CA 1.214 64.343 63.100 0.048 0.000 0.822 18 P CB 0.000 31.680 31.700 -0.034 0.000 0.784 19 I N -1.017 119.537 120.570 -0.028 0.000 2.202 19 I HA -0.226 3.943 4.170 -0.002 0.000 0.242 19 I C 2.542 178.539 176.117 -0.200 0.000 1.091 19 I CA 1.405 62.639 61.300 -0.110 0.000 1.368 19 I CB -0.406 37.508 38.000 -0.143 0.000 1.058 19 I HN -0.154 nan 8.210 nan 0.000 0.410 20 R N -0.246 120.159 120.500 -0.159 0.000 2.080 20 R HA -0.225 4.114 4.340 -0.002 0.000 0.236 20 R C 2.158 178.259 176.300 -0.332 0.000 1.137 20 R CA 2.104 58.093 56.100 -0.186 0.000 0.943 20 R CB -0.618 29.805 30.300 0.204 0.000 0.846 20 R HN 0.328 nan 8.270 nan 0.000 0.431 21 W N 0.827 121.884 121.300 -0.404 0.000 2.317 21 W HA -0.215 4.444 4.660 -0.002 0.000 0.318 21 W C 2.168 178.404 176.519 -0.471 0.000 1.227 21 W CA 1.025 57.997 57.345 -0.622 0.000 1.269 21 W CB -0.648 28.670 29.460 -0.237 0.000 1.155 21 W HN 0.089 nan 8.180 nan 0.000 0.484 22 L N -0.204 120.992 121.223 -0.046 0.000 2.027 22 L HA -0.132 4.206 4.340 -0.002 0.000 0.206 22 L C 2.188 178.969 176.870 -0.148 0.000 1.074 22 L CA 1.789 56.585 54.840 -0.073 0.000 0.745 22 L CB -1.125 40.903 42.059 -0.053 0.000 0.898 22 L HN -0.024 nan 8.230 nan 0.000 0.433 23 L N -0.792 120.315 121.223 -0.194 0.000 1.989 23 L HA -0.223 4.116 4.340 -0.002 0.000 0.211 23 L C 2.672 179.459 176.870 -0.138 0.000 1.071 23 L CA 1.404 56.130 54.840 -0.190 0.000 0.749 23 L CB -1.007 40.919 42.059 -0.221 0.000 0.890 23 L HN 0.352 nan 8.230 nan 0.000 0.431 24 A N -0.106 122.616 122.820 -0.162 0.000 1.940 24 A HA -0.191 4.128 4.320 -0.002 0.000 0.219 24 A C 2.486 179.928 177.584 -0.236 0.000 1.176 24 A CA 1.832 53.736 52.037 -0.221 0.000 0.631 24 A CB -0.720 17.911 19.000 -0.615 0.000 0.814 24 A HN 0.437 nan 8.150 nan 0.000 0.446 25 A N -0.500 122.165 122.820 -0.257 0.000 1.969 25 A HA 0.282 4.600 4.320 -0.002 0.000 0.218 25 A C 2.202 179.725 177.584 -0.101 0.000 1.169 25 A CA 1.625 53.583 52.037 -0.133 0.000 0.635 25 A CB -0.658 18.310 19.000 -0.054 0.000 0.810 25 A HN 1.093 nan 8.150 nan 0.000 0.445 26 A N -1.488 121.246 122.820 -0.144 0.000 2.278 26 A HA 0.429 4.748 4.320 -0.002 0.000 0.212 26 A C 1.630 179.100 177.584 -0.189 0.000 1.213 26 A CA 1.007 52.945 52.037 -0.165 0.000 0.840 26 A CB -1.074 17.772 19.000 -0.255 0.000 0.866 26 A HN 1.835 nan 8.150 nan 0.000 0.489 27 G N -1.099 107.612 108.800 -0.147 0.000 2.176 27 G HA2 -0.190 3.768 3.960 -0.002 0.000 0.252 27 G HA3 -0.190 3.768 3.960 -0.002 0.000 0.252 27 G C 0.051 174.871 174.900 -0.133 0.000 1.024 27 G CA 0.283 45.315 45.100 -0.113 0.000 0.755 27 G HN 0.801 nan 8.290 nan 0.000 0.507 28 V N 0.674 120.482 119.914 -0.176 0.000 2.383 28 V HA 0.319 4.438 4.120 -0.002 0.000 0.275 28 V C 0.717 176.812 176.094 0.002 0.000 1.036 28 V CA -0.667 61.539 62.300 -0.157 0.000 0.889 28 V CB 1.499 33.097 31.823 -0.376 0.000 0.985 28 V HN 0.422 nan 8.190 nan 0.000 0.459 29 E N 4.893 125.082 120.200 -0.018 0.000 2.344 29 E HA 0.417 4.766 4.350 -0.002 0.000 0.270 29 E C -0.841 175.789 176.600 0.050 0.000 1.021 29 E CA 0.041 56.406 56.400 -0.058 0.000 0.887 29 E CB 0.776 30.436 29.700 -0.067 0.000 0.997 29 E HN 0.601 nan 8.360 nan 0.000 0.429 30 F N -0.269 119.656 119.950 -0.042 0.000 2.613 30 F HA 0.552 5.078 4.527 -0.002 0.000 0.314 30 F C -0.432 175.339 175.800 -0.049 0.000 1.075 30 F CA -1.219 56.760 58.000 -0.035 0.000 0.945 30 F CB 1.114 40.097 39.000 -0.030 0.000 1.310 30 F HN 0.172 nan 8.300 nan 0.000 0.467 31 E N 0.603 120.904 120.200 0.170 0.000 2.212 31 E HA 0.432 4.781 4.350 -0.002 0.000 0.270 31 E C -1.324 175.309 176.600 0.054 0.000 0.956 31 E CA -1.037 55.377 56.400 0.023 0.000 0.825 31 E CB 2.217 31.897 29.700 -0.034 0.000 1.167 31 E HN 0.633 nan 8.360 nan 0.000 0.400 32 E N 1.521 121.631 120.200 -0.150 0.000 2.210 32 E HA 0.232 4.581 4.350 -0.002 0.000 0.266 32 E C -0.986 175.247 176.600 -0.611 0.000 0.883 32 E CA -0.615 55.571 56.400 -0.356 0.000 0.761 32 E CB 2.189 31.587 29.700 -0.503 0.000 1.156 32 E HN 0.126 nan 8.360 nan 0.000 0.412 33 K N 3.841 123.927 120.400 -0.523 0.000 2.334 33 K HA 0.262 4.581 4.320 -0.002 0.000 0.265 33 K C -1.193 175.271 176.600 -0.226 0.000 1.039 33 K CA -0.556 55.474 56.287 -0.428 0.000 0.920 33 K CB 0.380 32.593 32.500 -0.478 0.000 1.160 33 K HN 0.262 nan 8.250 nan 0.000 0.451 34 F N 4.921 124.880 119.950 0.015 0.000 2.445 34 F HA 0.254 4.779 4.527 -0.002 0.000 0.359 34 F C 0.683 176.521 175.800 0.063 0.000 1.101 34 F CA -0.770 57.261 58.000 0.052 0.000 1.177 34 F CB 0.297 39.319 39.000 0.036 0.000 1.110 34 F HN 0.310 nan 8.300 nan 0.000 0.522 35 I N 3.294 124.046 120.570 0.302 0.000 2.436 35 I HA 0.135 4.304 4.170 -0.002 0.000 0.289 35 I C 1.305 177.494 176.117 0.119 0.000 1.083 35 I CA 0.447 61.847 61.300 0.167 0.000 1.372 35 I CB 0.633 38.704 38.000 0.119 0.000 1.408 35 I HN 0.855 nan 8.210 nan 0.000 0.516 36 G N 4.071 112.913 108.800 0.070 0.000 2.939 36 G HA2 0.180 4.139 3.960 -0.002 0.000 0.216 36 G HA3 0.180 4.139 3.960 -0.002 0.000 0.216 36 G C 0.276 175.163 174.900 -0.023 0.000 1.125 36 G CA 0.400 45.525 45.100 0.040 0.000 0.766 36 G HN 0.618 nan 8.290 nan 0.000 0.541 37 S N -2.117 113.550 115.700 -0.055 0.000 2.656 37 S HA 0.640 5.109 4.470 -0.002 0.000 0.273 37 S C 0.968 175.497 174.600 -0.119 0.000 1.168 37 S CA 0.272 58.422 58.200 -0.083 0.000 0.817 37 S CB 1.248 64.422 63.200 -0.044 0.000 1.146 37 S HN 0.558 nan 8.310 nan 0.000 0.475 38 A N 0.368 123.119 122.820 -0.115 0.000 2.019 38 A HA 0.020 4.339 4.320 -0.002 0.000 0.219 38 A C 1.726 179.275 177.584 -0.058 0.000 1.164 38 A CA 1.849 53.824 52.037 -0.103 0.000 0.644 38 A CB -1.040 17.913 19.000 -0.080 0.000 0.805 38 A HN 0.828 nan 8.150 nan 0.000 0.449 39 E N 0.347 120.522 120.200 -0.041 0.000 2.107 39 E HA -0.088 4.261 4.350 -0.002 0.000 0.191 39 E C 1.481 178.077 176.600 -0.007 0.000 0.982 39 E CA 1.132 57.521 56.400 -0.018 0.000 0.809 39 E CB -0.164 29.529 29.700 -0.012 0.000 0.756 39 E HN 0.531 nan 8.360 nan 0.000 0.459 40 D N 0.106 120.502 120.400 -0.007 0.000 2.084 40 D HA -0.149 4.490 4.640 -0.002 0.000 0.194 40 D C 1.943 178.259 176.300 0.027 0.000 0.990 40 D CA 0.690 54.701 54.000 0.019 0.000 0.826 40 D CB -0.350 40.468 40.800 0.030 0.000 0.971 40 D HN 0.071 nan 8.370 nan 0.000 0.453 41 L N 1.039 122.259 121.223 -0.006 0.000 2.012 41 L HA -0.057 4.282 4.340 -0.002 0.000 0.210 41 L C 2.255 179.138 176.870 0.021 0.000 1.073 41 L CA 2.204 57.049 54.840 0.009 0.000 0.748 41 L CB -0.980 41.046 42.059 -0.054 0.000 0.891 41 L HN 0.091 nan 8.230 nan 0.000 0.431 42 G N -0.849 107.954 108.800 0.005 0.000 2.469 42 G HA2 -0.383 3.576 3.960 -0.002 0.000 0.219 42 G HA3 -0.383 3.576 3.960 -0.002 0.000 0.219 42 G C 1.734 176.643 174.900 0.015 0.000 1.150 42 G CA 1.091 46.197 45.100 0.010 0.000 0.763 42 G HN 0.459 nan 8.290 nan 0.000 0.561 43 K N -0.026 120.385 120.400 0.017 0.000 2.025 43 K HA 0.079 4.398 4.320 -0.002 0.000 0.207 43 K C 2.576 179.186 176.600 0.018 0.000 1.049 43 K CA 0.742 57.041 56.287 0.019 0.000 0.933 43 K CB -0.286 32.229 32.500 0.025 0.000 0.714 43 K HN 0.341 nan 8.250 nan 0.000 0.438 44 L N 0.766 122.004 121.223 0.025 0.000 2.079 44 L HA -0.209 4.129 4.340 -0.002 0.000 0.210 44 L C 2.707 179.577 176.870 -0.000 0.000 1.081 44 L CA 1.295 56.139 54.840 0.007 0.000 0.752 44 L CB -0.358 41.712 42.059 0.019 0.000 0.896 44 L HN 0.216 nan 8.230 nan 0.000 0.433 45 R N 0.041 120.552 120.500 0.017 0.000 2.073 45 R HA -0.134 4.205 4.340 -0.002 0.000 0.234 45 R C 1.863 178.166 176.300 0.006 0.000 1.134 45 R CA 1.801 57.912 56.100 0.018 0.000 0.952 45 R CB -0.500 29.819 30.300 0.031 0.000 0.850 45 R HN 0.547 nan 8.270 nan 0.000 0.433 46 N N 0.198 118.902 118.700 0.006 0.000 2.457 46 N HA -0.081 4.658 4.740 -0.002 0.000 0.180 46 N C 0.627 176.135 175.510 -0.004 0.000 1.050 46 N CA 0.355 53.406 53.050 0.003 0.000 0.906 46 N CB 0.150 38.640 38.487 0.005 0.000 0.968 46 N HN 0.130 nan 8.380 nan 0.000 0.445 47 D N -0.209 120.187 120.400 -0.007 0.000 2.347 47 D HA 0.043 4.682 4.640 -0.002 0.000 0.213 47 D C 1.476 177.762 176.300 -0.023 0.000 0.985 47 D CA 0.541 54.533 54.000 -0.013 0.000 0.879 47 D CB 0.096 40.889 40.800 -0.012 0.000 0.919 47 D HN 0.340 nan 8.370 nan 0.000 0.526 48 G N 0.459 109.242 108.800 -0.028 0.000 2.159 48 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.256 48 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.256 48 G C 1.308 176.172 174.900 -0.060 0.000 0.977 48 G CA 0.648 45.723 45.100 -0.041 0.000 0.652 48 G HN 0.302 nan 8.290 nan 0.000 0.531 49 S N -0.528 115.134 115.700 -0.063 0.000 2.474 49 S HA 0.192 4.661 4.470 -0.002 0.000 0.235 49 S C 0.935 175.476 174.600 -0.098 0.000 0.997 49 S CA 0.732 58.877 58.200 -0.093 0.000 0.949 49 S CB 0.027 63.150 63.200 -0.129 0.000 0.766 49 S HN 0.540 nan 8.310 nan 0.000 0.517 50 L N 1.321 122.500 121.223 -0.072 0.000 2.316 50 L HA 0.419 4.758 4.340 -0.002 0.000 0.280 50 L C 0.928 177.740 176.870 -0.097 0.000 1.006 50 L CA -0.271 54.537 54.840 -0.053 0.000 0.836 50 L CB 1.227 43.291 42.059 0.008 0.000 1.221 50 L HN 0.101 nan 8.230 nan 0.000 0.418 51 M N 2.554 122.037 119.600 -0.195 0.000 2.080 51 M HA -0.152 4.327 4.480 -0.002 0.000 0.260 51 M C 0.461 176.457 176.300 -0.506 0.000 1.068 51 M CA 2.381 57.420 55.300 -0.435 0.000 1.109 51 M CB 0.146 32.322 32.600 -0.706 0.000 1.342 51 M HN 0.484 nan 8.290 nan 0.000 0.405 52 F N 1.037 120.996 119.950 0.015 0.000 2.684 52 F HA 0.221 4.746 4.527 -0.002 0.000 0.298 52 F C 0.914 176.734 175.800 0.033 0.000 1.120 52 F CA -0.013 57.999 58.000 0.021 0.000 1.332 52 F CB -0.596 38.416 39.000 0.020 0.000 0.986 52 F HN 0.428 nan 8.300 nan 0.000 0.524 53 Q N -0.576 119.299 119.800 0.125 0.000 2.468 53 Q HA -0.308 4.031 4.340 -0.002 0.000 0.256 53 Q C -0.924 175.162 176.000 0.144 0.000 0.984 53 Q CA 1.137 57.004 55.803 0.106 0.000 1.110 53 Q CB -2.221 26.570 28.738 0.088 0.000 1.527 53 Q HN 0.574 nan 8.270 nan 0.000 0.535 54 Q N 0.172 120.076 119.800 0.174 0.000 2.416 54 Q HA 0.810 5.149 4.340 -0.002 0.000 0.279 54 Q C -0.142 175.983 176.000 0.208 0.000 1.101 54 Q CA -0.411 55.509 55.803 0.195 0.000 0.830 54 Q CB 2.583 31.424 28.738 0.172 0.000 1.402 54 Q HN 0.350 nan 8.270 nan 0.000 0.445 55 V N -2.465 117.615 119.914 0.276 0.000 3.103 55 V HA 0.681 4.800 4.120 -0.002 0.000 0.318 55 V C -2.618 173.676 176.094 0.332 0.000 1.114 55 V CA -2.708 59.793 62.300 0.334 0.000 1.020 55 V CB 0.934 33.056 31.823 0.499 0.000 1.085 55 V HN 0.585 nan 8.190 nan 0.000 0.446 56 P HA 0.231 nan 4.420 nan 0.000 0.265 56 P C -0.644 176.755 177.300 0.164 0.000 1.193 56 P CA 0.191 63.407 63.100 0.192 0.000 0.765 56 P CB 0.207 31.877 31.700 -0.049 0.000 0.823 57 M N 3.649 123.363 119.600 0.190 0.000 2.395 57 M HA 0.431 4.910 4.480 -0.002 0.000 0.307 57 M C -1.826 174.563 176.300 0.148 0.000 1.091 57 M CA -0.892 54.474 55.300 0.110 0.000 0.919 57 M CB 2.236 34.849 32.600 0.022 0.000 1.662 57 M HN 0.006 nan 8.290 nan 0.000 0.440 58 V N 4.242 124.208 119.914 0.086 0.000 2.525 58 V HA 0.340 4.458 4.120 -0.002 0.000 0.299 58 V C -0.620 175.513 176.094 0.066 0.000 1.034 58 V CA -0.756 61.604 62.300 0.100 0.000 0.863 58 V CB 2.110 33.956 31.823 0.039 0.000 0.999 58 V HN 0.802 nan 8.190 nan 0.000 0.423 59 E N 5.178 125.448 120.200 0.117 0.000 2.070 59 E HA 0.505 4.854 4.350 -0.002 0.000 0.282 59 E C -0.660 175.974 176.600 0.056 0.000 1.104 59 E CA 0.017 56.460 56.400 0.071 0.000 0.876 59 E CB 1.653 31.423 29.700 0.117 0.000 1.055 59 E HN 0.560 nan 8.360 nan 0.000 0.401 60 I N 2.289 122.866 120.570 0.011 0.000 2.619 60 I HA 0.127 4.296 4.170 -0.002 0.000 0.292 60 I C -1.070 175.043 176.117 -0.006 0.000 1.100 60 I CA -0.581 60.740 61.300 0.036 0.000 1.043 60 I CB 1.565 39.614 38.000 0.081 0.000 1.239 60 I HN 0.340 nan 8.210 nan 0.000 0.420 61 D N 5.818 126.250 120.400 0.052 0.000 2.686 61 D HA -0.197 4.442 4.640 -0.002 0.000 0.235 61 D C 0.980 177.278 176.300 -0.004 0.000 1.160 61 D CA 1.744 55.772 54.000 0.047 0.000 0.645 61 D CB -1.181 39.687 40.800 0.114 0.000 1.039 61 D HN 1.223 nan 8.370 nan 0.000 0.423 62 G N -1.577 107.220 108.800 -0.005 0.000 2.205 62 G HA2 -0.365 3.594 3.960 -0.002 0.000 0.261 62 G HA3 -0.365 3.594 3.960 -0.002 0.000 0.261 62 G C 0.401 175.275 174.900 -0.044 0.000 0.980 62 G CA 0.605 45.694 45.100 -0.017 0.000 0.632 62 G HN 0.460 nan 8.290 nan 0.000 0.533 63 M N 0.144 119.697 119.600 -0.078 0.000 2.367 63 M HA 0.431 4.910 4.480 -0.002 0.000 0.339 63 M C 0.239 176.489 176.300 -0.083 0.000 1.177 63 M CA -0.257 54.979 55.300 -0.107 0.000 1.068 63 M CB 1.475 33.957 32.600 -0.196 0.000 1.602 63 M HN -0.034 nan 8.290 nan 0.000 0.457 64 K N 2.833 123.185 120.400 -0.080 0.000 2.291 64 K HA 0.343 4.662 4.320 -0.002 0.000 0.242 64 K C -1.283 175.270 176.600 -0.078 0.000 1.098 64 K CA -0.558 55.685 56.287 -0.074 0.000 1.036 64 K CB 0.389 32.839 32.500 -0.083 0.000 1.655 64 K HN 0.361 nan 8.250 nan 0.000 0.432 65 L N 3.888 125.068 121.223 -0.072 0.000 2.313 65 L HA 0.174 4.513 4.340 -0.002 0.000 0.282 65 L C -0.132 176.730 176.870 -0.013 0.000 1.092 65 L CA -0.301 54.501 54.840 -0.064 0.000 0.831 65 L CB 0.937 42.933 42.059 -0.104 0.000 1.159 65 L HN 0.290 nan 8.230 nan 0.000 0.442 66 V N 2.714 122.635 119.914 0.012 0.000 3.177 66 V HA 0.712 4.831 4.120 -0.002 0.000 0.319 66 V C -0.872 175.283 176.094 0.102 0.000 1.125 66 V CA -0.826 61.516 62.300 0.070 0.000 1.029 66 V CB 1.708 33.592 31.823 0.102 0.000 1.119 66 V HN 0.769 nan 8.190 nan 0.000 0.452 67 Q N 0.285 120.154 119.800 0.115 0.000 2.913 67 Q HA -0.129 4.209 4.340 -0.002 0.000 0.133 67 Q C 0.826 176.849 176.000 0.040 0.000 1.532 67 Q CA 0.853 56.706 55.803 0.083 0.000 0.409 67 Q CB -1.514 27.288 28.738 0.106 0.000 0.617 67 Q HN 1.180 nan 8.270 nan 0.000 0.320 68 T N 2.191 116.752 114.554 0.011 0.000 2.665 68 T HA -0.217 4.132 4.350 -0.002 0.000 0.268 68 T C 1.699 176.394 174.700 -0.007 0.000 1.035 68 T CA 1.926 64.017 62.100 -0.015 0.000 1.151 68 T CB 0.013 68.858 68.868 -0.039 0.000 0.862 68 T HN 0.421 nan 8.240 nan 0.000 0.438 69 R N 0.862 121.363 120.500 0.000 0.000 2.115 69 R HA 0.073 4.411 4.340 -0.002 0.000 0.230 69 R C 2.814 179.133 176.300 0.031 0.000 1.111 69 R CA 1.138 57.242 56.100 0.005 0.000 0.976 69 R CB -0.442 29.863 30.300 0.009 0.000 0.870 69 R HN 0.379 nan 8.270 nan 0.000 0.445 70 A N 1.363 124.211 122.820 0.046 0.000 1.898 70 A HA -0.122 4.197 4.320 -0.002 0.000 0.216 70 A C 2.134 179.765 177.584 0.079 0.000 1.181 70 A CA 1.165 53.243 52.037 0.068 0.000 0.620 70 A CB -0.370 18.669 19.000 0.065 0.000 0.819 70 A HN 0.162 nan 8.150 nan 0.000 0.442 71 I N -0.570 120.032 120.570 0.053 0.000 2.233 71 I HA -0.198 3.970 4.170 -0.002 0.000 0.243 71 I C 2.333 178.500 176.117 0.084 0.000 1.093 71 I CA 0.893 62.231 61.300 0.064 0.000 1.380 71 I CB -0.368 37.645 38.000 0.022 0.000 1.067 71 I HN 0.234 nan 8.210 nan 0.000 0.413 72 L N 0.615 121.853 121.223 0.026 0.000 2.083 72 L HA -0.208 4.131 4.340 -0.002 0.000 0.209 72 L C 2.314 179.163 176.870 -0.035 0.000 1.083 72 L CA 1.231 56.061 54.840 -0.017 0.000 0.752 72 L CB -0.676 41.347 42.059 -0.061 0.000 0.899 72 L HN 0.307 nan 8.230 nan 0.000 0.433 73 N N -0.679 118.023 118.700 0.003 0.000 2.120 73 N HA -0.238 4.501 4.740 -0.002 0.000 0.188 73 N C 1.696 177.286 175.510 0.132 0.000 1.024 73 N CA 1.255 54.326 53.050 0.035 0.000 0.852 73 N CB -0.442 38.134 38.487 0.149 0.000 1.003 73 N HN 0.299 nan 8.380 nan 0.000 0.424 74 Y N 1.305 121.629 120.300 0.040 0.000 2.145 74 Y HA -0.062 4.487 4.550 -0.002 0.000 0.286 74 Y C 2.131 178.045 175.900 0.024 0.000 1.145 74 Y CA 1.392 59.513 58.100 0.034 0.000 1.148 74 Y CB -0.353 38.119 38.460 0.020 0.000 0.981 74 Y HN -0.010 nan 8.280 nan 0.000 0.507 75 I N -0.082 120.561 120.570 0.121 0.000 2.179 75 I HA -0.340 3.829 4.170 -0.002 0.000 0.242 75 I C 2.688 178.856 176.117 0.084 0.000 1.088 75 I CA 1.221 62.602 61.300 0.136 0.000 1.357 75 I CB -0.822 37.292 38.000 0.191 0.000 1.051 75 I HN 0.328 nan 8.210 nan 0.000 0.409 76 A N 0.145 122.969 122.820 0.006 0.000 1.873 76 A HA -0.246 4.073 4.320 -0.002 0.000 0.218 76 A C 2.495 180.106 177.584 0.046 0.000 1.193 76 A CA 2.487 54.508 52.037 -0.026 0.000 0.629 76 A CB -0.913 17.934 19.000 -0.256 0.000 0.826 76 A HN 0.394 nan 8.150 nan 0.000 0.447 77 S N -0.764 114.979 115.700 0.071 0.000 2.356 77 S HA -0.165 4.304 4.470 -0.002 0.000 0.223 77 S C 2.040 176.519 174.600 -0.201 0.000 1.032 77 S CA 1.627 59.832 58.200 0.007 0.000 1.005 77 S CB -0.257 62.935 63.200 -0.013 0.000 0.867 77 S HN 0.656 nan 8.310 nan 0.000 0.449 78 K N -0.012 120.127 120.400 -0.434 0.000 2.057 78 K HA -0.108 4.210 4.320 -0.002 0.000 0.207 78 K C 0.659 176.911 176.600 -0.581 0.000 1.049 78 K CA 1.340 57.219 56.287 -0.679 0.000 0.931 78 K CB -0.131 31.713 32.500 -1.094 0.000 0.714 78 K HN 0.405 nan 8.250 nan 0.000 0.440 79 Y N 0.977 121.214 120.300 -0.106 0.000 2.625 79 Y HA 0.224 4.773 4.550 -0.002 0.000 0.285 79 Y C -0.280 175.591 175.900 -0.049 0.000 1.168 79 Y CA -0.560 57.502 58.100 -0.064 0.000 1.250 79 Y CB 0.133 38.561 38.460 -0.052 0.000 1.130 79 Y HN 0.127 nan 8.280 nan 0.000 0.526 80 N N 0.437 119.157 118.700 0.033 0.000 2.758 80 N HA -0.189 4.550 4.740 -0.002 0.000 0.248 80 N C -0.610 174.920 175.510 0.035 0.000 1.076 80 N CA 0.720 53.783 53.050 0.022 0.000 0.696 80 N CB -1.623 36.867 38.487 0.006 0.000 0.979 80 N HN 0.461 nan 8.380 nan 0.000 0.550 81 L N -0.866 120.392 121.223 0.058 0.000 3.288 81 L HA 0.229 4.568 4.340 -0.002 0.000 0.293 81 L C 0.164 177.083 176.870 0.082 0.000 1.294 81 L CA -0.161 54.702 54.840 0.039 0.000 1.006 81 L CB 0.213 42.281 42.059 0.014 0.000 1.407 81 L HN 0.108 nan 8.230 nan 0.000 0.592 82 Y N 0.909 121.188 120.300 -0.036 0.000 2.696 82 Y HA 0.524 5.072 4.550 -0.002 0.000 0.255 82 Y C 0.905 176.780 175.900 -0.042 0.000 1.103 82 Y CA -0.584 57.494 58.100 -0.037 0.000 1.126 82 Y CB 0.232 38.667 38.460 -0.042 0.000 1.197 82 Y HN 0.246 nan 8.280 nan 0.000 0.574 83 G N 2.040 110.917 108.800 0.129 0.000 2.750 83 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.228 83 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.228 83 G C 0.716 175.606 174.900 -0.016 0.000 1.367 83 G CA 0.201 45.323 45.100 0.036 0.000 0.871 83 G HN 0.498 nan 8.290 nan 0.000 0.560 84 K N -0.506 119.872 120.400 -0.037 0.000 2.412 84 K HA 0.435 4.753 4.320 -0.002 0.000 0.202 84 K C 0.346 176.907 176.600 -0.065 0.000 1.102 84 K CA 1.043 57.301 56.287 -0.048 0.000 1.027 84 K CB 0.645 33.124 32.500 -0.036 0.000 0.931 84 K HN 0.866 nan 8.250 nan 0.000 0.557 85 D N -0.822 119.532 120.400 -0.077 0.000 2.759 85 D HA 0.086 4.725 4.640 -0.002 0.000 0.321 85 D C 0.508 176.746 176.300 -0.103 0.000 1.267 85 D CA -0.857 53.095 54.000 -0.081 0.000 0.933 85 D CB 0.292 41.059 40.800 -0.054 0.000 1.431 85 D HN -0.081 nan 8.370 nan 0.000 0.504 86 I N -0.140 120.376 120.570 -0.090 0.000 2.315 86 I HA -0.176 3.992 4.170 -0.002 0.000 0.248 86 I C 1.689 177.763 176.117 -0.073 0.000 1.117 86 I CA 1.111 62.356 61.300 -0.092 0.000 1.404 86 I CB 0.006 37.965 38.000 -0.069 0.000 1.071 86 I HN 0.323 nan 8.210 nan 0.000 0.419 87 K N 0.306 120.674 120.400 -0.053 0.000 2.103 87 K HA -0.145 4.174 4.320 -0.002 0.000 0.204 87 K C 1.906 178.477 176.600 -0.047 0.000 1.052 87 K CA 1.271 57.534 56.287 -0.040 0.000 0.945 87 K CB -0.062 32.424 32.500 -0.023 0.000 0.722 87 K HN 0.432 nan 8.250 nan 0.000 0.443 88 E N 0.548 120.719 120.200 -0.048 0.000 2.106 88 E HA -0.130 4.219 4.350 -0.002 0.000 0.192 88 E C 2.070 178.643 176.600 -0.045 0.000 0.984 88 E CA 0.733 57.108 56.400 -0.042 0.000 0.806 88 E CB 0.054 29.740 29.700 -0.024 0.000 0.750 88 E HN 0.206 nan 8.360 nan 0.000 0.458 89 R N 0.469 120.926 120.500 -0.072 0.000 2.096 89 R HA -0.102 4.237 4.340 -0.002 0.000 0.235 89 R C 2.349 178.646 176.300 -0.004 0.000 1.127 89 R CA 1.003 57.067 56.100 -0.061 0.000 0.968 89 R CB -0.255 29.867 30.300 -0.295 0.000 0.861 89 R HN 0.096 nan 8.270 nan 0.000 0.440 90 A N 1.343 124.133 122.820 -0.050 0.000 1.877 90 A HA -0.137 4.182 4.320 -0.002 0.000 0.216 90 A C 2.189 179.706 177.584 -0.112 0.000 1.186 90 A CA 1.110 53.117 52.037 -0.049 0.000 0.620 90 A CB -0.532 18.443 19.000 -0.042 0.000 0.822 90 A HN 0.162 nan 8.150 nan 0.000 0.443 91 L N -0.765 120.341 121.223 -0.195 0.000 1.994 91 L HA -0.202 4.137 4.340 -0.002 0.000 0.208 91 L C 2.550 178.970 176.870 -0.751 0.000 1.071 91 L CA 1.557 56.095 54.840 -0.503 0.000 0.745 91 L CB -0.616 41.203 42.059 -0.400 0.000 0.892 91 L HN 0.363 nan 8.230 nan 0.000 0.431 92 I N -0.182 120.193 120.570 -0.325 0.000 2.226 92 I HA -0.304 3.865 4.170 -0.002 0.000 0.245 92 I C 2.151 178.248 176.117 -0.034 0.000 1.100 92 I CA 1.216 62.437 61.300 -0.131 0.000 1.374 92 I CB -0.380 37.666 38.000 0.077 0.000 1.057 92 I HN 0.270 nan 8.210 nan 0.000 0.413 93 D N 0.373 120.787 120.400 0.024 0.000 2.084 93 D HA -0.221 4.417 4.640 -0.002 0.000 0.194 93 D C 2.129 178.469 176.300 0.066 0.000 0.990 93 D CA 1.348 55.386 54.000 0.064 0.000 0.826 93 D CB -0.265 40.588 40.800 0.089 0.000 0.971 93 D HN 0.256 nan 8.370 nan 0.000 0.453 94 M N -0.304 119.318 119.600 0.037 0.000 2.073 94 M HA -0.260 4.219 4.480 -0.002 0.000 0.258 94 M C 1.962 178.460 176.300 0.330 0.000 1.070 94 M CA 1.468 56.847 55.300 0.132 0.000 1.103 94 M CB -0.101 32.554 32.600 0.090 0.000 1.321 94 M HN 0.010 nan 8.290 nan 0.000 0.405 95 Y N 0.309 120.727 120.300 0.195 0.000 2.097 95 Y HA -0.227 4.322 4.550 -0.002 0.000 0.282 95 Y C 3.014 179.032 175.900 0.197 0.000 1.152 95 Y CA 1.919 60.207 58.100 0.313 0.000 1.136 95 Y CB -2.133 36.466 38.460 0.232 0.000 0.975 95 Y HN 0.457 nan 8.280 nan 0.000 0.498 96 T N -2.009 112.682 114.554 0.229 0.000 2.867 96 T HA -0.120 4.229 4.350 -0.002 0.000 0.268 96 T C 1.596 176.343 174.700 0.078 0.000 1.057 96 T CA 1.331 63.476 62.100 0.075 0.000 1.136 96 T CB -0.140 68.723 68.868 -0.009 0.000 0.874 96 T HN 0.171 nan 8.240 nan 0.000 0.466 97 E N 1.486 121.757 120.200 0.118 0.000 2.072 97 E HA 0.009 4.358 4.350 -0.002 0.000 0.191 97 E C 2.575 179.254 176.600 0.132 0.000 0.985 97 E CA 1.271 57.731 56.400 0.099 0.000 0.801 97 E CB -1.045 28.714 29.700 0.099 0.000 0.750 97 E HN 0.671 nan 8.360 nan 0.000 0.452 98 G N 1.216 110.159 108.800 0.238 0.000 2.476 98 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.218 98 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.218 98 G C 1.719 176.712 174.900 0.155 0.000 1.164 98 G CA 1.323 46.623 45.100 0.334 0.000 0.768 98 G HN 0.183 nan 8.290 nan 0.000 0.560 99 M N 0.849 120.551 119.600 0.171 0.000 2.108 99 M HA -0.014 4.465 4.480 -0.002 0.000 0.261 99 M C 3.037 179.267 176.300 -0.116 0.000 1.066 99 M CA 1.450 56.724 55.300 -0.043 0.000 1.107 99 M CB -0.276 32.242 32.600 -0.136 0.000 1.356 99 M HN 0.303 nan 8.290 nan 0.000 0.406 100 A N 0.381 123.166 122.820 -0.059 0.000 1.933 100 A HA -0.194 4.125 4.320 -0.002 0.000 0.218 100 A C 1.726 179.265 177.584 -0.074 0.000 1.175 100 A CA 2.017 54.019 52.037 -0.057 0.000 0.628 100 A CB -0.716 18.268 19.000 -0.027 0.000 0.814 100 A HN 0.394 nan 8.150 nan 0.000 0.444 101 D N -0.452 119.902 120.400 -0.076 0.000 2.097 101 D HA -0.138 4.501 4.640 -0.002 0.000 0.195 101 D C 1.836 178.027 176.300 -0.181 0.000 0.989 101 D CA 1.332 55.289 54.000 -0.071 0.000 0.827 101 D CB -0.430 40.400 40.800 0.049 0.000 0.966 101 D HN 0.347 nan 8.370 nan 0.000 0.456 102 L N 1.181 122.131 121.223 -0.454 0.000 2.056 102 L HA -0.127 4.212 4.340 -0.002 0.000 0.207 102 L C 1.789 178.554 176.870 -0.175 0.000 1.078 102 L CA 1.627 56.209 54.840 -0.429 0.000 0.749 102 L CB -0.934 40.702 42.059 -0.705 0.000 0.901 102 L HN -0.069 nan 8.230 nan 0.000 0.433 103 N N -0.549 118.074 118.700 -0.129 0.000 2.094 103 N HA -0.294 4.445 4.740 -0.002 0.000 0.191 103 N C 1.885 177.375 175.510 -0.033 0.000 1.023 103 N CA 1.628 54.658 53.050 -0.035 0.000 0.857 103 N CB -0.114 38.360 38.487 -0.021 0.000 1.013 103 N HN 0.439 nan 8.380 nan 0.000 0.426 104 E N -0.035 120.135 120.200 -0.051 0.000 2.051 104 E HA -0.146 4.203 4.350 -0.002 0.000 0.192 104 E C 1.965 178.542 176.600 -0.038 0.000 0.991 104 E CA 1.471 57.846 56.400 -0.042 0.000 0.799 104 E CB -0.156 29.521 29.700 -0.038 0.000 0.748 104 E HN 0.468 nan 8.360 nan 0.000 0.449 105 M N -0.292 119.286 119.600 -0.036 0.000 2.065 105 M HA -0.183 4.295 4.480 -0.002 0.000 0.259 105 M C 2.287 178.572 176.300 -0.024 0.000 1.069 105 M CA 1.622 56.908 55.300 -0.024 0.000 1.110 105 M CB -0.485 32.106 32.600 -0.015 0.000 1.328 105 M HN 0.152 nan 8.290 nan 0.000 0.405 106 I N 0.040 120.595 120.570 -0.025 0.000 2.226 106 I HA -0.277 3.892 4.170 -0.002 0.000 0.245 106 I C 2.491 178.585 176.117 -0.040 0.000 1.100 106 I CA 0.867 62.154 61.300 -0.022 0.000 1.374 106 I CB -0.523 37.478 38.000 0.002 0.000 1.057 106 I HN 0.264 nan 8.210 nan 0.000 0.413 107 L N 0.985 122.182 121.223 -0.044 0.000 2.043 107 L HA -0.203 4.136 4.340 -0.002 0.000 0.212 107 L C 2.099 178.939 176.870 -0.049 0.000 1.075 107 L CA 2.035 56.843 54.840 -0.053 0.000 0.752 107 L CB -0.408 41.624 42.059 -0.045 0.000 0.891 107 L HN 0.176 nan 8.230 nan 0.000 0.432 108 L N -1.539 119.657 121.223 -0.045 0.000 2.567 108 L HA -0.004 4.335 4.340 -0.002 0.000 0.225 108 L C 2.094 178.951 176.870 -0.021 0.000 1.119 108 L CA -0.357 54.456 54.840 -0.045 0.000 0.871 108 L CB -0.295 41.735 42.059 -0.048 0.000 1.036 108 L HN 0.266 nan 8.230 nan 0.000 0.459 109 L N 1.744 122.957 121.223 -0.016 0.000 2.034 109 L HA -0.167 4.172 4.340 -0.002 0.000 0.217 109 L C -0.384 176.490 176.870 0.007 0.000 1.077 109 L CA 2.348 57.185 54.840 -0.004 0.000 0.769 109 L CB -1.422 40.633 42.059 -0.006 0.000 0.890 109 L HN 0.137 nan 8.230 nan 0.000 0.435 110 P HA -0.158 nan 4.420 nan 0.000 0.220 110 P C 1.811 179.138 177.300 0.046 0.000 1.144 110 P CA 1.274 64.393 63.100 0.031 0.000 0.800 110 P CB -0.066 31.659 31.700 0.042 0.000 0.772 111 L N -2.648 118.599 121.223 0.041 0.000 2.492 111 L HA 0.018 4.357 4.340 -0.002 0.000 0.223 111 L C 0.869 177.763 176.870 0.040 0.000 1.132 111 L CA -0.057 54.817 54.840 0.058 0.000 0.850 111 L CB -0.549 41.539 42.059 0.048 0.000 0.966 111 L HN -0.069 nan 8.230 nan 0.000 0.454 112 C N 1.227 120.542 119.300 0.025 0.000 2.585 112 C HA 0.192 4.651 4.460 -0.002 0.000 0.406 112 C C 1.261 176.263 174.990 0.020 0.000 1.312 112 C CA -0.819 58.210 59.018 0.019 0.000 1.924 112 C CB -0.051 27.697 27.740 0.012 0.000 2.578 112 C HN 0.352 nan 8.230 nan 0.000 0.580 113 R N 3.913 124.423 120.500 0.018 0.000 2.734 113 R HA 0.072 4.411 4.340 -0.002 0.000 0.266 113 R C -1.469 174.838 176.300 0.012 0.000 1.044 113 R CA -0.631 55.478 56.100 0.015 0.000 1.128 113 R CB -0.007 30.300 30.300 0.013 0.000 1.010 113 R HN 0.507 nan 8.270 nan 0.000 0.461 114 P HA -0.206 nan 4.420 nan 0.000 0.217 114 P C 0.205 177.510 177.300 0.008 0.000 1.148 114 P CA 1.456 64.562 63.100 0.010 0.000 0.834 114 P CB 0.241 31.946 31.700 0.008 0.000 0.783 115 E N -0.196 120.009 120.200 0.008 0.000 2.216 115 E HA -0.153 4.196 4.350 -0.002 0.000 0.192 115 E C 1.744 178.349 176.600 0.007 0.000 0.988 115 E CA 0.963 57.367 56.400 0.007 0.000 0.834 115 E CB -0.870 28.833 29.700 0.006 0.000 0.772 115 E HN 0.571 nan 8.360 nan 0.000 0.479 116 E N 0.897 121.101 120.200 0.008 0.000 2.415 116 E HA 0.058 4.407 4.350 -0.002 0.000 0.197 116 E C 1.793 178.398 176.600 0.008 0.000 1.007 116 E CA 0.009 56.413 56.400 0.007 0.000 0.890 116 E CB -0.006 29.699 29.700 0.008 0.000 0.891 116 E HN 0.037 nan 8.360 nan 0.000 0.496 117 K N 1.152 121.557 120.400 0.009 0.000 2.032 117 K HA -0.187 4.132 4.320 -0.002 0.000 0.209 117 K C 1.188 177.793 176.600 0.008 0.000 1.048 117 K CA 2.025 58.317 56.287 0.009 0.000 0.927 117 K CB 0.003 32.509 32.500 0.010 0.000 0.712 117 K HN 0.033 nan 8.250 nan 0.000 0.441 118 D N 0.110 120.515 120.400 0.007 0.000 2.144 118 D HA -0.138 4.501 4.640 -0.002 0.000 0.199 118 D C 1.671 177.975 176.300 0.006 0.000 0.984 118 D CA 1.295 55.299 54.000 0.007 0.000 0.834 118 D CB -0.167 40.637 40.800 0.006 0.000 0.955 118 D HN 0.325 nan 8.370 nan 0.000 0.465 119 A N 0.382 123.205 122.820 0.005 0.000 1.898 119 A HA -0.173 4.146 4.320 -0.002 0.000 0.216 119 A C 2.087 179.673 177.584 0.005 0.000 1.181 119 A CA 1.617 53.657 52.037 0.004 0.000 0.620 119 A CB -0.337 18.666 19.000 0.004 0.000 0.819 119 A HN 0.047 nan 8.150 nan 0.000 0.442 120 K N 0.179 120.582 120.400 0.005 0.000 2.025 120 K HA 0.015 4.333 4.320 -0.002 0.000 0.207 120 K C 1.617 178.219 176.600 0.004 0.000 1.049 120 K CA 1.474 57.764 56.287 0.005 0.000 0.933 120 K CB -0.526 31.977 32.500 0.005 0.000 0.714 120 K HN 0.507 nan 8.250 nan 0.000 0.438 121 I N 0.262 120.835 120.570 0.004 0.000 2.208 121 I HA -0.307 3.862 4.170 -0.002 0.000 0.245 121 I C 2.189 178.307 176.117 0.001 0.000 1.097 121 I CA 1.360 62.663 61.300 0.003 0.000 1.363 121 I CB -0.348 37.656 38.000 0.006 0.000 1.051 121 I HN 0.212 nan 8.210 nan 0.000 0.413 122 A N 0.467 123.289 122.820 0.002 0.000 1.898 122 A HA -0.187 4.132 4.320 -0.002 0.000 0.216 122 A C 2.240 179.823 177.584 -0.001 0.000 1.181 122 A CA 1.370 53.407 52.037 0.001 0.000 0.620 122 A CB -0.710 18.292 19.000 0.002 0.000 0.819 122 A HN 0.383 nan 8.150 nan 0.000 0.442 123 L N 0.050 121.274 121.223 0.002 0.000 2.056 123 L HA -0.089 4.250 4.340 -0.002 0.000 0.207 123 L C 2.205 179.080 176.870 0.008 0.000 1.078 123 L CA 1.644 56.487 54.840 0.005 0.000 0.749 123 L CB -0.399 41.665 42.059 0.009 0.000 0.901 123 L HN 0.436 nan 8.230 nan 0.000 0.433 124 I N -0.499 120.073 120.570 0.004 0.000 2.127 124 I HA -0.353 3.816 4.170 -0.002 0.000 0.241 124 I C 2.473 178.574 176.117 -0.026 0.000 1.075 124 I CA 1.599 62.897 61.300 -0.003 0.000 1.334 124 I CB -0.485 37.509 38.000 -0.010 0.000 1.040 124 I HN 0.247 nan 8.210 nan 0.000 0.405 125 K N 0.238 120.621 120.400 -0.028 0.000 2.032 125 K HA -0.245 4.074 4.320 -0.002 0.000 0.209 125 K C 2.189 178.764 176.600 -0.042 0.000 1.048 125 K CA 1.503 57.765 56.287 -0.042 0.000 0.927 125 K CB -0.270 32.220 32.500 -0.018 0.000 0.712 125 K HN 0.288 nan 8.250 nan 0.000 0.441 126 E N 1.330 121.518 120.200 -0.021 0.000 2.072 126 E HA -0.183 4.166 4.350 -0.002 0.000 0.191 126 E C 1.786 178.370 176.600 -0.028 0.000 0.985 126 E CA 1.258 57.648 56.400 -0.017 0.000 0.801 126 E CB 0.226 29.920 29.700 -0.010 0.000 0.750 126 E HN 0.054 nan 8.360 nan 0.000 0.452 127 K N 0.145 120.537 120.400 -0.015 0.000 2.057 127 K HA -0.050 4.268 4.320 -0.002 0.000 0.206 127 K C 2.252 178.852 176.600 0.000 0.000 1.050 127 K CA 1.369 57.652 56.287 -0.006 0.000 0.935 127 K CB -0.900 31.663 32.500 0.104 0.000 0.715 127 K HN 0.164 nan 8.250 nan 0.000 0.439 128 T N 1.467 115.996 114.554 -0.042 0.000 2.665 128 T HA -0.158 4.191 4.350 -0.002 0.000 0.268 128 T C 1.958 176.465 174.700 -0.321 0.000 1.035 128 T CA 1.656 63.588 62.100 -0.280 0.000 1.151 128 T CB -0.057 68.495 68.868 -0.526 0.000 0.862 128 T HN 0.247 nan 8.240 nan 0.000 0.438 129 K N 0.747 121.064 120.400 -0.138 0.000 2.167 129 K HA 0.015 4.334 4.320 -0.002 0.000 0.203 129 K C 2.539 179.209 176.600 0.116 0.000 1.052 129 K CA 1.291 57.617 56.287 0.065 0.000 0.956 129 K CB 0.079 32.637 32.500 0.097 0.000 0.735 129 K HN 0.405 nan 8.250 nan 0.000 0.451 130 S N -0.956 114.743 115.700 -0.001 0.000 2.520 130 S HA 0.162 4.630 4.470 -0.002 0.000 0.219 130 S C 1.689 176.219 174.600 -0.115 0.000 1.028 130 S CA -0.315 57.873 58.200 -0.020 0.000 0.921 130 S CB 0.496 63.677 63.200 -0.032 0.000 0.844 130 S HN 0.079 nan 8.310 nan 0.000 0.495 131 R N -0.776 119.588 120.500 -0.227 0.000 2.191 131 R HA 0.437 4.775 4.340 -0.002 0.000 0.187 131 R C 1.340 177.303 176.300 -0.562 0.000 1.078 131 R CA 0.524 56.340 56.100 -0.472 0.000 1.139 131 R CB -0.346 29.501 30.300 -0.755 0.000 1.120 131 R HN 0.344 nan 8.270 nan 0.000 0.536 132 Y N -0.849 119.365 120.300 -0.142 0.000 2.205 132 Y HA 0.112 4.661 4.550 -0.002 0.000 0.292 132 Y C 1.842 177.690 175.900 -0.086 0.000 1.119 132 Y CA 0.727 58.746 58.100 -0.135 0.000 1.117 132 Y CB -0.473 38.029 38.460 0.069 0.000 1.037 132 Y HN -0.051 nan 8.280 nan 0.000 0.510 133 F N 0.356 120.166 119.950 -0.234 0.000 2.126 133 F HA -0.106 4.420 4.527 -0.002 0.000 0.299 133 F C -0.533 174.850 175.800 -0.695 0.000 1.096 133 F CA 0.660 58.270 58.000 -0.650 0.000 1.255 133 F CB -2.379 35.834 39.000 -1.313 0.000 0.997 133 F HN 0.066 nan 8.300 nan 0.000 0.479 134 P HA -0.178 nan 4.420 nan 0.000 0.216 134 P C 1.665 178.894 177.300 -0.119 0.000 1.153 134 P CA 2.427 65.542 63.100 0.026 0.000 0.858 134 P CB -0.233 31.499 31.700 0.055 0.000 0.789 135 A N -1.118 121.524 122.820 -0.297 0.000 1.883 135 A HA -0.194 4.125 4.320 -0.002 0.000 0.217 135 A C 1.864 179.160 177.584 -0.481 0.000 1.186 135 A CA 1.717 53.480 52.037 -0.456 0.000 0.624 135 A CB -1.784 16.803 19.000 -0.689 0.000 0.822 135 A HN 0.113 nan 8.150 nan 0.000 0.444 136 F N -0.499 119.351 119.950 -0.167 0.000 2.512 136 F HA 0.104 4.629 4.527 -0.002 0.000 0.296 136 F C 2.175 177.850 175.800 -0.208 0.000 1.110 136 F CA 1.047 58.901 58.000 -0.244 0.000 1.446 136 F CB -0.451 38.406 39.000 -0.239 0.000 1.092 136 F HN 0.315 nan 8.300 nan 0.000 0.554 137 E N 1.114 121.301 120.200 -0.022 0.000 2.107 137 E HA -0.166 4.183 4.350 -0.002 0.000 0.191 137 E C 2.197 178.783 176.600 -0.024 0.000 0.982 137 E CA 1.180 57.589 56.400 0.015 0.000 0.809 137 E CB -0.110 29.698 29.700 0.180 0.000 0.756 137 E HN 0.248 nan 8.360 nan 0.000 0.459 138 K N -0.074 120.296 120.400 -0.050 0.000 2.057 138 K HA -0.132 4.187 4.320 -0.002 0.000 0.207 138 K C 2.122 178.644 176.600 -0.131 0.000 1.049 138 K CA 1.369 57.611 56.287 -0.074 0.000 0.931 138 K CB -0.304 32.151 32.500 -0.075 0.000 0.714 138 K HN 0.186 nan 8.250 nan 0.000 0.440 139 V N 1.290 121.103 119.914 -0.168 0.000 2.343 139 V HA -0.215 3.903 4.120 -0.002 0.000 0.247 139 V C 1.975 177.756 176.094 -0.521 0.000 1.051 139 V CA 1.617 63.769 62.300 -0.246 0.000 1.036 139 V CB -0.226 31.483 31.823 -0.191 0.000 0.654 139 V HN 0.345 nan 8.190 nan 0.000 0.451 140 L N -0.152 120.879 121.223 -0.321 0.000 2.046 140 L HA -0.168 4.171 4.340 -0.002 0.000 0.208 140 L C 2.729 179.464 176.870 -0.226 0.000 1.077 140 L CA 2.012 56.689 54.840 -0.273 0.000 0.747 140 L CB -0.744 41.274 42.059 -0.068 0.000 0.896 140 L HN 0.416 nan 8.230 nan 0.000 0.432 141 Q N 0.532 120.241 119.800 -0.151 0.000 2.084 141 Q HA -0.180 4.158 4.340 -0.002 0.000 0.202 141 Q C 2.370 178.317 176.000 -0.089 0.000 0.978 141 Q CA 2.333 58.087 55.803 -0.082 0.000 0.844 141 Q CB -0.309 28.402 28.738 -0.045 0.000 0.898 141 Q HN 0.551 nan 8.270 nan 0.000 0.426 142 S N -0.098 115.515 115.700 -0.144 0.000 2.359 142 S HA -0.223 4.246 4.470 -0.002 0.000 0.224 142 S C 1.728 176.322 174.600 -0.009 0.000 1.035 142 S CA 1.516 59.667 58.200 -0.082 0.000 1.018 142 S CB -0.800 62.352 63.200 -0.080 0.000 0.876 142 S HN 0.799 nan 8.310 nan 0.000 0.448 143 H N -0.684 118.408 119.070 0.037 0.000 2.654 143 H HA 0.509 5.064 4.556 -0.002 0.000 0.264 143 H C 1.548 176.895 175.328 0.033 0.000 0.954 143 H CA -0.155 55.918 56.048 0.041 0.000 1.199 143 H CB -0.795 29.002 29.762 0.058 0.000 1.446 143 H HN 0.553 nan 8.280 nan 0.000 0.516 144 G N 0.499 109.471 108.800 0.287 0.000 2.168 144 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.257 144 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.257 144 G C -0.067 174.955 174.900 0.203 0.000 0.997 144 G CA 0.557 45.769 45.100 0.187 0.000 0.708 144 G HN 0.628 nan 8.290 nan 0.000 0.520 145 Q N -0.833 119.176 119.800 0.349 0.000 2.193 145 Q HA 0.455 4.794 4.340 -0.002 0.000 0.246 145 Q C 0.530 176.573 176.000 0.072 0.000 0.959 145 Q CA -0.736 55.122 55.803 0.092 0.000 0.904 145 Q CB 0.785 29.432 28.738 -0.153 0.000 1.238 145 Q HN 0.076 nan 8.270 nan 0.000 0.469 146 D N -0.450 119.927 120.400 -0.038 0.000 2.269 146 D HA -0.027 4.612 4.640 -0.002 0.000 0.208 146 D C -0.514 175.456 176.300 -0.549 0.000 0.963 146 D CA 1.294 55.117 54.000 -0.295 0.000 0.864 146 D CB 0.237 40.785 40.800 -0.420 0.000 0.936 146 D HN 0.294 nan 8.370 nan 0.000 0.505 147 Y N -1.068 119.260 120.300 0.046 0.000 2.536 147 Y HA 0.307 4.855 4.550 -0.002 0.000 0.347 147 Y C 1.189 177.157 175.900 0.114 0.000 1.000 147 Y CA -0.903 57.230 58.100 0.054 0.000 1.051 147 Y CB 1.377 39.852 38.460 0.024 0.000 1.259 147 Y HN -0.370 nan 8.280 nan 0.000 0.468 148 L N 0.726 122.130 121.223 0.303 0.000 2.042 148 L HA -0.079 4.260 4.340 -0.002 0.000 0.210 148 L C -0.156 176.977 176.870 0.438 0.000 1.076 148 L CA 1.137 56.197 54.840 0.366 0.000 0.749 148 L CB -0.271 41.975 42.059 0.313 0.000 0.893 148 L HN 0.316 nan 8.230 nan 0.000 0.432 149 V N -1.014 119.067 119.914 0.279 0.000 2.623 149 V HA 0.531 4.650 4.120 -0.002 0.000 0.304 149 V C 0.615 176.749 176.094 0.067 0.000 1.054 149 V CA -0.232 62.174 62.300 0.177 0.000 0.882 149 V CB 1.283 33.193 31.823 0.145 0.000 1.002 149 V HN 0.375 nan 8.190 nan 0.000 0.424 150 G N 4.438 113.245 108.800 0.013 0.000 2.168 150 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.257 150 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.257 150 G C 0.550 175.434 174.900 -0.026 0.000 0.997 150 G CA 0.761 45.853 45.100 -0.015 0.000 0.708 150 G HN 1.482 nan 8.290 nan 0.000 0.520 151 N N -1.326 117.360 118.700 -0.023 0.000 2.721 151 N HA -0.192 4.547 4.740 -0.002 0.000 0.249 151 N C -0.031 175.511 175.510 0.054 0.000 1.072 151 N CA 2.346 55.425 53.050 0.047 0.000 0.710 151 N CB -0.823 37.670 38.487 0.009 0.000 0.993 151 N HN 1.210 nan 8.380 nan 0.000 0.547 152 K N -0.293 120.058 120.400 -0.082 0.000 2.562 152 K HA 0.408 4.727 4.320 -0.002 0.000 0.267 152 K C -1.188 175.042 176.600 -0.617 0.000 0.938 152 K CA -0.885 55.164 56.287 -0.397 0.000 0.840 152 K CB 0.830 33.220 32.500 -0.184 0.000 1.390 152 K HN 0.045 nan 8.250 nan 0.000 0.428 153 L N 3.364 124.053 121.223 -0.890 0.000 2.477 153 L HA 0.250 4.588 4.340 -0.002 0.000 0.272 153 L C -0.597 176.170 176.870 -0.173 0.000 1.157 153 L CA 0.986 55.509 54.840 -0.528 0.000 0.889 153 L CB 0.484 42.319 42.059 -0.374 0.000 1.158 153 L HN 0.713 nan 8.230 nan 0.000 0.473 154 S N 4.088 119.761 115.700 -0.045 0.000 2.709 154 S HA 0.529 4.998 4.470 -0.002 0.000 0.302 154 S C 0.931 175.529 174.600 -0.003 0.000 1.127 154 S CA -0.421 57.775 58.200 -0.006 0.000 0.905 154 S CB 1.343 64.562 63.200 0.032 0.000 1.151 154 S HN 0.782 nan 8.310 nan 0.000 0.510 155 R N 0.275 120.752 120.500 -0.039 0.000 2.170 155 R HA -0.108 4.231 4.340 -0.002 0.000 0.242 155 R C 1.936 178.195 176.300 -0.068 0.000 1.145 155 R CA 1.630 57.684 56.100 -0.077 0.000 0.984 155 R CB -1.269 28.928 30.300 -0.171 0.000 0.869 155 R HN 0.654 nan 8.270 nan 0.000 0.455 156 A N 2.214 125.018 122.820 -0.027 0.000 1.877 156 A HA -0.195 4.124 4.320 -0.002 0.000 0.216 156 A C 1.735 179.291 177.584 -0.047 0.000 1.186 156 A CA 1.781 53.817 52.037 -0.002 0.000 0.620 156 A CB -0.480 18.600 19.000 0.134 0.000 0.822 156 A HN 0.446 nan 8.150 nan 0.000 0.443 157 D N 0.107 120.518 120.400 0.018 0.000 2.117 157 D HA -0.136 4.503 4.640 -0.002 0.000 0.197 157 D C 1.917 178.199 176.300 -0.030 0.000 0.987 157 D CA 1.245 55.257 54.000 0.019 0.000 0.829 157 D CB -0.274 40.625 40.800 0.166 0.000 0.961 157 D HN 0.348 nan 8.370 nan 0.000 0.460 158 I N 1.017 121.579 120.570 -0.013 0.000 2.202 158 I HA -0.189 3.980 4.170 -0.002 0.000 0.242 158 I C 2.672 178.684 176.117 -0.176 0.000 1.091 158 I CA 0.772 62.065 61.300 -0.012 0.000 1.368 158 I CB -1.365 36.659 38.000 0.040 0.000 1.058 158 I HN -0.063 nan 8.210 nan 0.000 0.410 159 S N 0.988 116.572 115.700 -0.193 0.000 2.370 159 S HA -0.190 4.279 4.470 -0.002 0.000 0.226 159 S C 2.016 176.402 174.600 -0.358 0.000 1.033 159 S CA 1.327 59.360 58.200 -0.278 0.000 1.011 159 S CB -0.332 62.746 63.200 -0.203 0.000 0.852 159 S HN 0.330 nan 8.310 nan 0.000 0.457 160 L N 1.461 122.484 121.223 -0.333 0.000 2.056 160 L HA 0.106 4.445 4.340 -0.002 0.000 0.207 160 L C 2.305 178.969 176.870 -0.344 0.000 1.078 160 L CA 1.553 56.158 54.840 -0.392 0.000 0.749 160 L CB -0.896 40.889 42.059 -0.458 0.000 0.901 160 L HN 0.229 nan 8.230 nan 0.000 0.433 161 V N -0.179 119.560 119.914 -0.291 0.000 2.358 161 V HA -0.255 3.864 4.120 -0.002 0.000 0.246 161 V C 2.572 178.468 176.094 -0.329 0.000 1.047 161 V CA 1.771 63.949 62.300 -0.204 0.000 1.035 161 V CB -0.586 31.243 31.823 0.008 0.000 0.658 161 V HN 0.583 nan 8.190 nan 0.000 0.452 162 E N 0.038 119.709 120.200 -0.882 0.000 2.070 162 E HA -0.301 4.048 4.350 -0.002 0.000 0.197 162 E C 2.210 178.217 176.600 -0.988 0.000 1.004 162 E CA 1.883 57.423 56.400 -1.432 0.000 0.805 162 E CB -0.163 28.380 29.700 -1.928 0.000 0.744 162 E HN 0.425 nan 8.360 nan 0.000 0.451 163 L N 1.121 121.955 121.223 -0.647 0.000 2.017 163 L HA -0.160 4.179 4.340 -0.002 0.000 0.208 163 L C 2.254 179.021 176.870 -0.172 0.000 1.073 163 L CA 1.541 56.160 54.840 -0.369 0.000 0.745 163 L CB -0.590 41.339 42.059 -0.216 0.000 0.894 163 L HN 0.236 nan 8.230 nan 0.000 0.432 164 L N -1.823 119.295 121.223 -0.175 0.000 2.079 164 L HA -0.275 4.064 4.340 -0.002 0.000 0.210 164 L C 2.464 179.268 176.870 -0.111 0.000 1.081 164 L CA 1.406 56.178 54.840 -0.114 0.000 0.752 164 L CB -0.807 41.096 42.059 -0.260 0.000 0.896 164 L HN 0.280 nan 8.230 nan 0.000 0.433 165 Y N -1.541 118.689 120.300 -0.117 0.000 2.242 165 Y HA -0.219 4.330 4.550 -0.002 0.000 0.291 165 Y C 2.440 178.430 175.900 0.150 0.000 1.137 165 Y CA 1.232 59.337 58.100 0.008 0.000 1.181 165 Y CB -0.334 38.147 38.460 0.034 0.000 0.989 165 Y HN 0.065 nan 8.280 nan 0.000 0.527 166 Y N -1.547 118.854 120.300 0.168 0.000 2.263 166 Y HA -0.143 4.406 4.550 -0.002 0.000 0.292 166 Y C 2.465 178.413 175.900 0.080 0.000 1.130 166 Y CA 0.160 58.324 58.100 0.106 0.000 1.179 166 Y CB -1.263 37.227 38.460 0.051 0.000 0.998 166 Y HN -0.096 nan 8.280 nan 0.000 0.532 167 V N 0.293 120.345 119.914 0.229 0.000 2.358 167 V HA -0.279 3.840 4.120 -0.002 0.000 0.246 167 V C 2.351 178.529 176.094 0.140 0.000 1.047 167 V CA 2.119 64.511 62.300 0.153 0.000 1.035 167 V CB -0.596 31.342 31.823 0.192 0.000 0.658 167 V HN 0.376 nan 8.190 nan 0.000 0.452 168 E N 0.372 120.657 120.200 0.142 0.000 2.085 168 E HA -0.287 4.061 4.350 -0.002 0.000 0.194 168 E C 2.123 178.799 176.600 0.127 0.000 0.994 168 E CA 1.764 58.231 56.400 0.113 0.000 0.801 168 E CB -0.138 29.602 29.700 0.066 0.000 0.743 168 E HN 0.717 nan 8.360 nan 0.000 0.453 169 E N 0.148 120.449 120.200 0.169 0.000 2.085 169 E HA -0.222 4.127 4.350 -0.002 0.000 0.194 169 E C 2.121 178.780 176.600 0.099 0.000 0.994 169 E CA 1.186 57.673 56.400 0.146 0.000 0.801 169 E CB -0.122 29.684 29.700 0.176 0.000 0.743 169 E HN 0.245 nan 8.360 nan 0.000 0.453 170 L N 0.713 121.993 121.223 0.094 0.000 1.988 170 L HA -0.033 4.306 4.340 -0.002 0.000 0.207 170 L C 0.212 177.114 176.870 0.053 0.000 1.071 170 L CA 1.587 56.464 54.840 0.061 0.000 0.744 170 L CB 0.397 42.485 42.059 0.049 0.000 0.893 170 L HN -0.057 nan 8.230 nan 0.000 0.433 171 D N -2.082 118.354 120.400 0.060 0.000 2.591 171 D HA 0.123 4.762 4.640 -0.002 0.000 0.222 171 D C 0.383 176.725 176.300 0.071 0.000 1.360 171 D CA 0.589 54.621 54.000 0.054 0.000 0.967 171 D CB 1.294 42.116 40.800 0.038 0.000 1.456 171 D HN 0.181 nan 8.370 nan 0.000 0.588 172 S N 1.482 117.224 115.700 0.070 0.000 2.561 172 S HA -0.081 4.388 4.470 -0.002 0.000 0.225 172 S C 1.493 176.144 174.600 0.085 0.000 0.977 172 S CA 1.054 59.300 58.200 0.076 0.000 0.926 172 S CB -0.140 63.097 63.200 0.061 0.000 0.769 172 S HN 0.339 nan 8.310 nan 0.000 0.533 173 S N 1.044 116.793 115.700 0.081 0.000 2.548 173 S HA 0.267 4.736 4.470 -0.002 0.000 0.215 173 S C 1.610 176.286 174.600 0.128 0.000 0.976 173 S CA -0.164 58.087 58.200 0.085 0.000 0.908 173 S CB -0.692 62.543 63.200 0.057 0.000 0.781 173 S HN 0.498 nan 8.310 nan 0.000 0.519 174 L N 0.738 122.050 121.223 0.147 0.000 2.083 174 L HA 0.079 4.418 4.340 -0.002 0.000 0.209 174 L C 2.407 179.545 176.870 0.445 0.000 1.083 174 L CA 1.317 56.272 54.840 0.192 0.000 0.752 174 L CB -0.427 41.666 42.059 0.056 0.000 0.899 174 L HN 0.360 nan 8.230 nan 0.000 0.433 175 I N -0.260 120.594 120.570 0.473 0.000 3.444 175 I HA -0.185 3.984 4.170 -0.002 0.000 0.287 175 I C 2.431 178.762 176.117 0.356 0.000 1.302 175 I CA 0.541 62.153 61.300 0.520 0.000 1.368 175 I CB 0.072 38.217 38.000 0.242 0.000 1.048 175 I HN 0.327 nan 8.210 nan 0.000 0.487 176 S N 0.387 116.222 115.700 0.225 0.000 2.383 176 S HA -0.208 4.261 4.470 -0.002 0.000 0.229 176 S C 1.436 176.025 174.600 -0.018 0.000 1.030 176 S CA 1.271 59.520 58.200 0.082 0.000 1.002 176 S CB -0.486 62.743 63.200 0.048 0.000 0.829 176 S HN 0.546 nan 8.310 nan 0.000 0.467 177 N N 0.428 119.036 118.700 -0.153 0.000 2.327 177 N HA 0.245 4.984 4.740 -0.002 0.000 0.231 177 N C -1.374 173.655 175.510 -0.802 0.000 1.130 177 N CA 0.072 52.850 53.050 -0.453 0.000 0.845 177 N CB 0.218 38.396 38.487 -0.515 0.000 1.073 177 N HN 0.402 nan 8.380 nan 0.000 0.496 178 F N 0.552 120.514 119.950 0.020 0.000 2.660 178 F HA 0.346 4.872 4.527 -0.002 0.000 0.352 178 F C -1.644 174.121 175.800 -0.058 0.000 1.257 178 F CA -1.914 56.073 58.000 -0.021 0.000 1.200 178 F CB 1.513 40.491 39.000 -0.037 0.000 1.473 178 F HN -0.104 nan 8.300 nan 0.000 0.561 179 P HA -0.166 nan 4.420 nan 0.000 0.215 179 P C 1.675 178.977 177.300 0.003 0.000 1.153 179 P CA 1.477 64.583 63.100 0.009 0.000 0.853 179 P CB 0.611 32.303 31.700 -0.013 0.000 0.788 180 L N -1.304 119.926 121.223 0.013 0.000 2.141 180 L HA -0.088 4.251 4.340 -0.002 0.000 0.209 180 L C 2.824 179.663 176.870 -0.051 0.000 1.094 180 L CA 0.928 55.758 54.840 -0.016 0.000 0.763 180 L CB -0.824 41.229 42.059 -0.010 0.000 0.908 180 L HN -0.101 nan 8.230 nan 0.000 0.437 181 L N -0.329 120.856 121.223 -0.062 0.000 2.056 181 L HA -0.204 4.135 4.340 -0.002 0.000 0.207 181 L C 2.618 179.393 176.870 -0.158 0.000 1.078 181 L CA 1.325 56.061 54.840 -0.172 0.000 0.749 181 L CB -0.439 41.409 42.059 -0.351 0.000 0.901 181 L HN 0.218 nan 8.230 nan 0.000 0.433 182 K N 0.197 120.540 120.400 -0.095 0.000 2.032 182 K HA -0.197 4.121 4.320 -0.002 0.000 0.209 182 K C 2.203 178.758 176.600 -0.075 0.000 1.048 182 K CA 1.619 57.859 56.287 -0.079 0.000 0.927 182 K CB -0.296 32.183 32.500 -0.035 0.000 0.712 182 K HN 0.294 nan 8.250 nan 0.000 0.441 183 A N 1.141 123.923 122.820 -0.063 0.000 1.930 183 A HA -0.127 4.192 4.320 -0.002 0.000 0.217 183 A C 2.090 179.627 177.584 -0.078 0.000 1.175 183 A CA 1.043 53.044 52.037 -0.059 0.000 0.627 183 A CB -0.441 18.529 19.000 -0.050 0.000 0.815 183 A HN 0.258 nan 8.150 nan 0.000 0.443 184 L N 0.023 121.186 121.223 -0.099 0.000 2.017 184 L HA -0.116 4.222 4.340 -0.002 0.000 0.208 184 L C 2.291 179.109 176.870 -0.085 0.000 1.073 184 L CA 2.648 57.419 54.840 -0.115 0.000 0.745 184 L CB -0.498 41.484 42.059 -0.128 0.000 0.894 184 L HN 0.432 nan 8.230 nan 0.000 0.432 185 K N -1.300 119.039 120.400 -0.101 0.000 2.063 185 K HA -0.193 4.126 4.320 -0.002 0.000 0.208 185 K C 1.844 178.442 176.600 -0.005 0.000 1.048 185 K CA 2.102 58.339 56.287 -0.083 0.000 0.928 185 K CB -0.244 32.140 32.500 -0.194 0.000 0.713 185 K HN 0.447 nan 8.250 nan 0.000 0.442 186 T N 0.437 114.978 114.554 -0.021 0.000 2.708 186 T HA -0.133 4.215 4.350 -0.002 0.000 0.266 186 T C 1.827 176.544 174.700 0.028 0.000 1.037 186 T CA 1.329 63.437 62.100 0.014 0.000 1.146 186 T CB -0.228 68.637 68.868 -0.005 0.000 0.865 186 T HN 0.312 nan 8.240 nan 0.000 0.435 187 R N 0.345 120.841 120.500 -0.006 0.000 2.094 187 R HA -0.112 4.226 4.340 -0.002 0.000 0.239 187 R C 2.299 178.625 176.300 0.044 0.000 1.137 187 R CA 1.552 57.645 56.100 -0.012 0.000 0.943 187 R CB -0.370 29.869 30.300 -0.100 0.000 0.850 187 R HN 0.256 nan 8.270 nan 0.000 0.433 188 I N 0.487 121.096 120.570 0.064 0.000 2.226 188 I HA -0.194 3.974 4.170 -0.002 0.000 0.245 188 I C 2.193 178.409 176.117 0.165 0.000 1.100 188 I CA 1.362 62.744 61.300 0.136 0.000 1.374 188 I CB -1.262 36.827 38.000 0.149 0.000 1.057 188 I HN 0.130 nan 8.210 nan 0.000 0.413 189 S N 1.399 117.208 115.700 0.182 0.000 2.419 189 S HA -0.121 4.348 4.470 -0.002 0.000 0.233 189 S C 1.589 176.265 174.600 0.127 0.000 1.016 189 S CA 0.995 59.318 58.200 0.205 0.000 0.974 189 S CB -0.268 63.090 63.200 0.263 0.000 0.786 189 S HN 0.486 nan 8.310 nan 0.000 0.492 190 N N 0.994 119.752 118.700 0.097 0.000 2.424 190 N HA 0.159 4.898 4.740 -0.002 0.000 0.178 190 N C 0.110 175.658 175.510 0.063 0.000 1.060 190 N CA 0.120 53.212 53.050 0.069 0.000 0.901 190 N CB -0.273 38.247 38.487 0.054 0.000 0.979 190 N HN 0.385 nan 8.380 nan 0.000 0.451 191 L N 2.205 123.476 121.223 0.079 0.000 2.559 191 L HA 0.010 4.349 4.340 -0.002 0.000 0.274 191 L C -0.984 175.915 176.870 0.047 0.000 1.205 191 L CA -0.992 53.890 54.840 0.070 0.000 0.907 191 L CB 0.176 42.289 42.059 0.090 0.000 1.153 191 L HN -0.114 nan 8.230 nan 0.000 0.490 192 P HA -0.218 nan 4.420 nan 0.000 0.216 192 P C 1.572 178.876 177.300 0.008 0.000 1.154 192 P CA 1.807 64.916 63.100 0.016 0.000 0.865 192 P CB 0.017 31.722 31.700 0.010 0.000 0.789 193 T N -3.526 111.030 114.554 0.002 0.000 2.821 193 T HA -0.081 4.268 4.350 -0.002 0.000 0.267 193 T C 1.814 176.508 174.700 -0.011 0.000 1.046 193 T CA 1.227 63.317 62.100 -0.016 0.000 1.139 193 T CB -1.426 67.420 68.868 -0.038 0.000 0.871 193 T HN -0.102 nan 8.240 nan 0.000 0.454 194 V N 1.875 121.794 119.914 0.009 0.000 2.323 194 V HA -0.070 4.049 4.120 -0.002 0.000 0.244 194 V C 2.780 178.887 176.094 0.021 0.000 1.041 194 V CA 1.806 64.117 62.300 0.019 0.000 1.025 194 V CB -0.734 31.151 31.823 0.103 0.000 0.656 194 V HN 0.484 nan 8.190 nan 0.000 0.451 195 K N 0.734 121.152 120.400 0.031 0.000 2.059 195 K HA -0.305 4.014 4.320 -0.002 0.000 0.212 195 K C 2.296 178.887 176.600 -0.015 0.000 1.050 195 K CA 2.293 58.590 56.287 0.016 0.000 0.927 195 K CB -0.250 32.264 32.500 0.024 0.000 0.714 195 K HN 0.394 nan 8.250 nan 0.000 0.447 196 K N -0.427 119.968 120.400 -0.008 0.000 2.097 196 K HA -0.180 4.139 4.320 -0.002 0.000 0.206 196 K C 2.044 178.626 176.600 -0.031 0.000 1.049 196 K CA 1.416 57.690 56.287 -0.022 0.000 0.933 196 K CB -0.244 32.248 32.500 -0.013 0.000 0.717 196 K HN 0.170 nan 8.250 nan 0.000 0.442 197 F N 1.505 121.330 119.950 -0.208 0.000 2.216 197 F HA -0.065 4.460 4.527 -0.002 0.000 0.300 197 F C 1.490 177.090 175.800 -0.333 0.000 1.085 197 F CA 1.157 58.974 58.000 -0.306 0.000 1.326 197 F CB 0.047 38.767 39.000 -0.466 0.000 1.027 197 F HN -0.030 nan 8.300 nan 0.000 0.497 198 L N -0.445 120.601 121.223 -0.295 0.000 2.554 198 L HA 0.033 4.372 4.340 -0.002 0.000 0.226 198 L C 0.875 177.607 176.870 -0.230 0.000 1.137 198 L CA 0.083 54.721 54.840 -0.337 0.000 0.863 198 L CB -0.496 41.430 42.059 -0.221 0.000 0.985 198 L HN 0.050 nan 8.230 nan 0.000 0.451 199 Q N 0.332 120.024 119.800 -0.180 0.000 2.368 199 Q HA 0.225 4.564 4.340 -0.002 0.000 0.237 199 Q C -2.059 173.850 176.000 -0.151 0.000 0.987 199 Q CA -2.015 53.712 55.803 -0.126 0.000 0.896 199 Q CB 0.370 29.058 28.738 -0.083 0.000 1.241 199 Q HN -0.075 nan 8.270 nan 0.000 0.485 200 P HA -0.054 nan 4.420 nan 0.000 0.268 200 P C 0.314 177.550 177.300 -0.106 0.000 1.208 200 P CA 0.826 63.864 63.100 -0.102 0.000 0.777 200 P CB 0.303 31.963 31.700 -0.067 0.000 0.875 201 G N 0.488 109.226 108.800 -0.103 0.000 2.184 201 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.264 201 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.264 201 G C 0.424 175.261 174.900 -0.106 0.000 0.975 201 G CA 0.457 45.504 45.100 -0.088 0.000 0.642 201 G HN 0.857 nan 8.290 nan 0.000 0.536 202 S N -0.166 115.438 115.700 -0.161 0.000 2.645 202 S HA 0.618 5.087 4.470 -0.002 0.000 0.266 202 S C -0.844 173.662 174.600 -0.157 0.000 1.258 202 S CA -0.477 57.615 58.200 -0.180 0.000 0.990 202 S CB 1.586 64.608 63.200 -0.296 0.000 0.967 202 S HN -0.017 nan 8.310 nan 0.000 0.556 203 P HA 0.051 nan 4.420 nan 0.000 0.236 203 P C 0.283 177.606 177.300 0.039 0.000 1.172 203 P CA 0.306 63.469 63.100 0.105 0.000 0.759 203 P CB -0.038 31.854 31.700 0.320 0.000 0.843 204 R N 0.952 121.197 120.500 -0.425 0.000 2.585 204 R HA 0.075 4.414 4.340 -0.002 0.000 0.275 204 R C -0.031 176.165 176.300 -0.173 0.000 1.018 204 R CA 0.428 56.199 56.100 -0.548 0.000 1.072 204 R CB 0.182 29.815 30.300 -1.112 0.000 0.953 204 R HN -0.129 nan 8.270 nan 0.000 0.419 205 K N 5.094 125.485 120.400 -0.015 0.000 2.123 205 K HA 0.440 4.759 4.320 -0.002 0.000 0.259 205 K C -2.276 174.336 176.600 0.019 0.000 0.960 205 K CA -1.825 54.461 56.287 -0.001 0.000 0.872 205 K CB 1.517 34.028 32.500 0.019 0.000 1.079 205 K HN 0.411 nan 8.250 nan 0.000 0.440 206 P HA 0.278 nan 4.420 nan 0.000 0.278 206 P C -2.620 174.693 177.300 0.021 0.000 1.266 206 P CA -1.693 61.414 63.100 0.012 0.000 0.807 206 P CB 0.049 31.747 31.700 -0.003 0.000 1.094 207 P HA 0.080 nan 4.420 nan 0.000 0.266 207 P C -0.266 177.048 177.300 0.023 0.000 1.195 207 P CA 0.257 63.354 63.100 -0.006 0.000 0.768 207 P CB -0.000 31.703 31.700 0.006 0.000 0.838 208 A N 2.809 125.648 122.820 0.032 0.000 2.511 208 A HA 0.349 4.668 4.320 -0.002 0.000 0.242 208 A C 0.420 178.036 177.584 0.054 0.000 1.069 208 A CA 0.148 52.231 52.037 0.077 0.000 0.763 208 A CB -0.379 18.679 19.000 0.097 0.000 1.001 208 A HN 0.642 nan 8.150 nan 0.000 0.498 209 D N 0.789 121.226 120.400 0.062 0.000 2.712 209 D HA 0.600 5.238 4.640 -0.002 0.000 0.252 209 D C 0.991 177.320 176.300 0.047 0.000 1.123 209 D CA 0.041 54.068 54.000 0.045 0.000 1.109 209 D CB 0.490 41.312 40.800 0.036 0.000 1.313 209 D HN 0.400 nan 8.370 nan 0.000 0.629 210 A N -0.315 122.525 122.820 0.034 0.000 1.883 210 A HA -0.204 4.114 4.320 -0.002 0.000 0.217 210 A C 1.964 179.565 177.584 0.027 0.000 1.186 210 A CA 2.000 54.053 52.037 0.028 0.000 0.624 210 A CB -0.859 18.152 19.000 0.018 0.000 0.822 210 A HN 0.550 nan 8.150 nan 0.000 0.444 211 K N -0.658 119.758 120.400 0.028 0.000 2.155 211 K HA 0.042 4.361 4.320 -0.002 0.000 0.203 211 K C 2.150 178.774 176.600 0.040 0.000 1.052 211 K CA 0.844 57.145 56.287 0.024 0.000 0.948 211 K CB -0.234 32.278 32.500 0.020 0.000 0.728 211 K HN 0.401 nan 8.250 nan 0.000 0.448 212 A N 1.267 124.129 122.820 0.071 0.000 1.933 212 A HA -0.168 4.151 4.320 -0.002 0.000 0.218 212 A C 1.972 179.604 177.584 0.080 0.000 1.175 212 A CA 1.159 53.270 52.037 0.123 0.000 0.628 212 A CB -0.462 18.645 19.000 0.179 0.000 0.814 212 A HN 0.336 nan 8.150 nan 0.000 0.444 213 L N 0.015 121.280 121.223 0.070 0.000 2.056 213 L HA -0.104 4.235 4.340 -0.002 0.000 0.207 213 L C 2.234 179.108 176.870 0.008 0.000 1.078 213 L CA 2.525 57.411 54.840 0.078 0.000 0.749 213 L CB -0.656 41.453 42.059 0.084 0.000 0.901 213 L HN 0.582 nan 8.230 nan 0.000 0.433 214 E N -0.395 119.795 120.200 -0.017 0.000 2.058 214 E HA -0.269 4.080 4.350 -0.002 0.000 0.194 214 E C 1.968 178.517 176.600 -0.084 0.000 0.997 214 E CA 1.740 58.105 56.400 -0.060 0.000 0.801 214 E CB -0.036 29.641 29.700 -0.038 0.000 0.746 214 E HN 0.666 nan 8.360 nan 0.000 0.450 215 E N -0.070 120.099 120.200 -0.052 0.000 2.072 215 E HA -0.157 4.192 4.350 -0.002 0.000 0.191 215 E C 1.993 178.516 176.600 -0.129 0.000 0.985 215 E CA 0.864 57.224 56.400 -0.066 0.000 0.801 215 E CB -0.101 29.595 29.700 -0.006 0.000 0.750 215 E HN 0.301 nan 8.360 nan 0.000 0.452 216 A N 1.372 124.109 122.820 -0.138 0.000 1.930 216 A HA -0.160 4.158 4.320 -0.002 0.000 0.217 216 A C 2.022 179.639 177.584 0.055 0.000 1.175 216 A CA 1.032 53.019 52.037 -0.084 0.000 0.627 216 A CB -0.313 18.648 19.000 -0.066 0.000 0.815 216 A HN 0.062 nan 8.150 nan 0.000 0.443 217 R N -0.228 120.110 120.500 -0.271 0.000 2.096 217 R HA -0.092 4.246 4.340 -0.002 0.000 0.235 217 R C 1.719 177.808 176.300 -0.351 0.000 1.127 217 R CA 1.559 57.239 56.100 -0.699 0.000 0.968 217 R CB -0.202 29.711 30.300 -0.645 0.000 0.861 217 R HN 0.478 nan 8.270 nan 0.000 0.440 218 K N -0.088 120.176 120.400 -0.226 0.000 2.418 218 K HA 0.063 4.382 4.320 -0.002 0.000 0.195 218 K C 1.781 178.275 176.600 -0.176 0.000 1.035 218 K CA 0.544 56.731 56.287 -0.168 0.000 1.003 218 K CB 0.311 32.734 32.500 -0.129 0.000 0.793 218 K HN 0.189 nan 8.250 nan 0.000 0.494 219 I N -0.709 119.710 120.570 -0.251 0.000 2.628 219 I HA -0.098 4.071 4.170 -0.002 0.000 0.255 219 I C 1.218 177.079 176.117 -0.426 0.000 1.119 219 I CA 0.986 62.031 61.300 -0.425 0.000 1.448 219 I CB 0.138 37.698 38.000 -0.734 0.000 1.133 219 I HN -0.019 nan 8.210 nan 0.000 0.438 220 F N 0.306 120.265 119.950 0.014 0.000 2.717 220 F HA 0.250 4.777 4.527 -0.001 0.000 0.295 220 F C 0.683 176.560 175.800 0.129 0.000 1.117 220 F CA -0.298 57.773 58.000 0.118 0.000 1.361 220 F CB 0.029 39.184 39.000 0.259 0.000 1.112 220 F HN -0.188 nan 8.300 nan 0.000 0.594 221 R N -0.106 120.478 120.500 0.140 0.000 3.423 221 R HA -0.209 4.129 4.340 -0.002 0.000 0.271 221 R C -0.642 175.712 176.300 0.091 0.000 1.093 221 R CA 0.463 56.583 56.100 0.033 0.000 0.730 221 R CB -2.626 27.700 30.300 0.043 0.000 1.190 221 R HN 0.427 nan 8.270 nan 0.000 0.437 222 F N 0.000 119.980 119.950 0.051 0.000 2.286 222 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 222 F CA 0.000 58.015 58.000 0.025 0.000 1.383 222 F CB 0.000 39.008 39.000 0.013 0.000 1.145 222 F HN 0.000 nan 8.300 nan 0.000 0.574