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 1wm5_1_A DATA FIRST_RESID -3 DATA SEQUENCE AMGSMSLVEA ISLWNEGVLA ADKKDWKGAL DAFSAVQDPH SRICFNIGCM DATA SEQUENCE YTILKNMTEA EKAFTRSINR DKHLAVAYFQ RGMLYYQTEK YDLAIKDLKE DATA SEQUENCE ALIQLRGNQL IDYKILGLQF KLFACEVLYN IAFMYAKKEE WKKAEEQLAL DATA SEQUENCE ATSMKSEPRH SKIDKAMECV WKQKLYEPVV IPVGKLFRPN ERQVAQLXXK DATA SEQUENCE DYLGKAT 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 -3 A HA 0.000 nan 4.320 nan 0.000 0.244 -3 A C 0.000 177.588 177.584 0.007 0.000 1.274 -3 A CA 0.000 52.040 52.037 0.006 0.000 0.836 -3 A CB 0.000 19.003 19.000 0.005 0.000 0.831 -2 M N 0.878 120.482 119.600 0.007 0.000 2.556 -2 M HA 0.347 4.827 4.480 0.000 0.000 0.245 -2 M C 1.375 177.680 176.300 0.008 0.000 1.128 -2 M CA 1.063 56.368 55.300 0.008 0.000 1.069 -2 M CB 0.154 32.758 32.600 0.008 0.000 1.469 -2 M HN 1.061 nan 8.290 nan 0.000 0.494 -1 G N 0.489 109.293 108.800 0.007 0.000 2.525 -1 G HA2 -0.221 3.739 3.960 0.000 0.000 0.248 -1 G HA3 -0.221 3.739 3.960 0.000 0.000 0.248 -1 G C -0.369 174.536 174.900 0.007 0.000 1.238 -1 G CA -0.303 44.802 45.100 0.008 0.000 0.926 -1 G HN 0.386 nan 8.290 nan 0.000 0.574 0 S N -0.429 115.277 115.700 0.009 0.000 2.739 0 S HA 0.671 5.141 4.470 0.000 0.000 0.306 0 S C 0.509 175.116 174.600 0.011 0.000 1.115 0 S CA 0.074 58.279 58.200 0.008 0.000 0.985 0 S CB 1.506 64.711 63.200 0.008 0.000 1.133 0 S HN 0.844 nan 8.310 nan 0.000 0.541 1 M N 2.814 122.420 119.600 0.010 0.000 2.251 1 M HA 0.084 4.564 4.480 0.000 0.000 0.343 1 M C 0.375 176.688 176.300 0.022 0.000 1.245 1 M CA -0.094 55.215 55.300 0.014 0.000 1.061 1 M CB 0.249 32.855 32.600 0.011 0.000 1.723 1 M HN 0.793 nan 8.290 nan 0.000 0.449 2 S N 4.365 120.081 115.700 0.026 0.000 2.624 2 S HA 0.121 4.592 4.470 0.000 0.000 0.263 2 S C 0.673 175.301 174.600 0.047 0.000 1.287 2 S CA -0.910 57.310 58.200 0.033 0.000 0.990 2 S CB 1.070 64.287 63.200 0.028 0.000 0.950 2 S HN 0.863 nan 8.310 nan 0.000 0.561 3 L N 1.999 123.255 121.223 0.056 0.000 2.056 3 L HA 0.023 4.363 4.340 0.000 0.000 0.207 3 L C 2.302 179.226 176.870 0.090 0.000 1.078 3 L CA 1.541 56.430 54.840 0.082 0.000 0.749 3 L CB -0.908 41.199 42.059 0.080 0.000 0.901 3 L HN 0.691 nan 8.230 nan 0.000 0.433 4 V N -0.192 119.760 119.914 0.062 0.000 2.343 4 V HA -0.285 3.835 4.120 0.000 0.000 0.247 4 V C 2.514 178.642 176.094 0.057 0.000 1.051 4 V CA 2.033 64.365 62.300 0.053 0.000 1.036 4 V CB -0.595 31.244 31.823 0.027 0.000 0.654 4 V HN 0.511 nan 8.190 nan 0.000 0.451 5 E N -0.054 120.176 120.200 0.051 0.000 2.150 5 E HA -0.163 4.187 4.350 0.000 0.000 0.193 5 E C 2.297 178.941 176.600 0.074 0.000 0.985 5 E CA 1.192 57.621 56.400 0.048 0.000 0.814 5 E CB -0.266 29.454 29.700 0.034 0.000 0.752 5 E HN 0.623 nan 8.360 nan 0.000 0.466 6 A N 0.911 123.786 122.820 0.092 0.000 1.873 6 A HA -0.153 4.168 4.320 0.000 0.000 0.215 6 A C 2.059 179.784 177.584 0.234 0.000 1.186 6 A CA 0.989 53.100 52.037 0.122 0.000 0.616 6 A CB -0.356 18.705 19.000 0.102 0.000 0.823 6 A HN 0.086 nan 8.150 nan 0.000 0.442 7 I N -0.077 120.639 120.570 0.245 0.000 2.286 7 I HA -0.185 3.985 4.170 0.000 0.000 0.248 7 I C 2.761 178.985 176.117 0.179 0.000 1.115 7 I CA 1.758 63.220 61.300 0.270 0.000 1.392 7 I CB -0.540 37.549 38.000 0.149 0.000 1.065 7 I HN 0.354 nan 8.210 nan 0.000 0.418 8 S N 0.122 115.892 115.700 0.117 0.000 2.356 8 S HA -0.145 4.325 4.470 0.000 0.000 0.223 8 S C 2.117 176.778 174.600 0.102 0.000 1.032 8 S CA 1.345 59.589 58.200 0.074 0.000 1.005 8 S CB -0.347 62.877 63.200 0.040 0.000 0.867 8 S HN 0.398 nan 8.310 nan 0.000 0.449 9 L N -0.193 121.111 121.223 0.136 0.000 2.093 9 L HA -0.045 4.295 4.340 0.000 0.000 0.208 9 L C 2.464 179.498 176.870 0.274 0.000 1.085 9 L CA 1.280 56.206 54.840 0.143 0.000 0.755 9 L CB -0.522 41.607 42.059 0.116 0.000 0.904 9 L HN 0.513 nan 8.230 nan 0.000 0.435 10 W N 1.688 123.067 121.300 0.132 0.000 2.355 10 W HA -0.241 4.419 4.660 0.000 0.000 0.309 10 W C 2.371 179.034 176.519 0.241 0.000 1.206 10 W CA 1.843 59.334 57.345 0.243 0.000 1.284 10 W CB -0.756 28.800 29.460 0.160 0.000 1.145 10 W HN 0.224 nan 8.180 nan 0.000 0.502 11 N N 0.560 119.390 118.700 0.217 0.000 2.120 11 N HA -0.254 4.486 4.740 0.000 0.000 0.188 11 N C 1.830 177.382 175.510 0.069 0.000 1.024 11 N CA 2.245 55.315 53.050 0.033 0.000 0.852 11 N CB -0.659 37.810 38.487 -0.030 0.000 1.003 11 N HN 0.428 nan 8.380 nan 0.000 0.424 12 E N -0.997 119.243 120.200 0.066 0.000 2.110 12 E HA -0.107 4.243 4.350 0.000 0.000 0.193 12 E C 1.896 178.462 176.600 -0.057 0.000 0.988 12 E CA 1.304 57.704 56.400 -0.000 0.000 0.804 12 E CB -0.535 29.159 29.700 -0.011 0.000 0.745 12 E HN 0.485 nan 8.360 nan 0.000 0.458 13 G N 0.734 109.491 108.800 -0.072 0.000 2.402 13 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 13 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 13 G C 1.665 176.478 174.900 -0.144 0.000 1.162 13 G CA 1.217 46.022 45.100 -0.493 0.000 0.777 13 G HN 0.337 nan 8.290 nan 0.000 0.539 14 V N -0.944 119.142 119.914 0.286 0.000 2.548 14 V HA 0.093 4.214 4.120 0.000 0.000 0.249 14 V C 2.654 178.828 176.094 0.133 0.000 1.055 14 V CA 1.023 63.519 62.300 0.327 0.000 1.065 14 V CB -0.517 31.498 31.823 0.321 0.000 0.681 14 V HN 0.297 nan 8.190 nan 0.000 0.462 15 L N 0.670 121.924 121.223 0.053 0.000 2.093 15 L HA -0.032 4.309 4.340 0.000 0.000 0.208 15 L C 3.013 179.862 176.870 -0.035 0.000 1.085 15 L CA 1.593 56.435 54.840 0.003 0.000 0.755 15 L CB -0.813 41.236 42.059 -0.016 0.000 0.904 15 L HN 0.439 nan 8.230 nan 0.000 0.435 16 A N 0.049 122.827 122.820 -0.070 0.000 1.898 16 A HA -0.109 4.211 4.320 0.000 0.000 0.216 16 A C 2.542 180.045 177.584 -0.135 0.000 1.181 16 A CA 1.505 53.467 52.037 -0.124 0.000 0.620 16 A CB -0.620 18.279 19.000 -0.168 0.000 0.819 16 A HN 0.375 nan 8.150 nan 0.000 0.442 17 A N 0.193 122.997 122.820 -0.026 0.000 1.940 17 A HA -0.204 4.116 4.320 0.000 0.000 0.219 17 A C 1.693 179.276 177.584 -0.002 0.000 1.176 17 A CA 1.937 54.030 52.037 0.094 0.000 0.631 17 A CB -0.649 18.572 19.000 0.368 0.000 0.814 17 A HN 0.444 nan 8.150 nan 0.000 0.446 18 D N -0.223 120.190 120.400 0.023 0.000 2.221 18 D HA -0.107 4.533 4.640 0.000 0.000 0.204 18 D C 1.469 177.720 176.300 -0.081 0.000 0.982 18 D CA 1.237 55.243 54.000 0.009 0.000 0.857 18 D CB -0.168 40.643 40.800 0.017 0.000 0.934 18 D HN 0.527 nan 8.370 nan 0.000 0.475 19 K N 0.154 120.456 120.400 -0.162 0.000 2.417 19 K HA 0.122 4.443 4.320 0.000 0.000 0.196 19 K C 0.191 176.560 176.600 -0.385 0.000 1.023 19 K CA -0.069 56.093 56.287 -0.208 0.000 1.122 19 K CB 0.504 32.901 32.500 -0.173 0.000 0.850 19 K HN -0.028 nan 8.250 nan 0.000 0.521 20 K N 0.796 120.799 120.400 -0.662 0.000 3.281 20 K HA -0.173 4.148 4.320 0.000 0.000 0.295 20 K C -0.465 175.264 176.600 -1.451 0.000 1.233 20 K CA 0.927 56.347 56.287 -1.444 0.000 0.866 20 K CB -1.213 30.829 32.500 -0.764 0.000 1.265 20 K HN 0.177 nan 8.250 nan 0.000 0.482 21 D N 0.196 120.105 120.400 -0.818 0.000 2.631 21 D HA 0.126 4.766 4.640 0.000 0.000 0.227 21 D C 0.803 176.909 176.300 -0.324 0.000 1.146 21 D CA -0.422 53.284 54.000 -0.491 0.000 1.009 21 D CB -0.225 40.409 40.800 -0.278 0.000 1.057 21 D HN 0.247 nan 8.370 nan 0.000 0.509 22 W N 1.941 123.213 121.300 -0.047 0.000 2.338 22 W HA -0.154 4.506 4.660 0.000 0.000 0.304 22 W C 2.076 178.533 176.519 -0.103 0.000 1.212 22 W CA 0.217 57.526 57.345 -0.059 0.000 1.264 22 W CB -0.053 29.384 29.460 -0.037 0.000 1.142 22 W HN 0.208 nan 8.180 nan 0.000 0.512 23 K N 0.195 120.657 120.400 0.104 0.000 2.057 23 K HA -0.055 4.265 4.320 0.000 0.000 0.206 23 K C 2.482 179.046 176.600 -0.060 0.000 1.050 23 K CA 1.399 57.694 56.287 0.012 0.000 0.935 23 K CB -0.885 31.623 32.500 0.014 0.000 0.715 23 K HN 0.234 nan 8.250 nan 0.000 0.439 24 G N 1.038 109.785 108.800 -0.088 0.000 2.422 24 G HA2 -0.264 3.697 3.960 0.000 0.000 0.218 24 G HA3 -0.264 3.697 3.960 0.000 0.000 0.218 24 G C 1.606 176.381 174.900 -0.209 0.000 1.146 24 G CA 0.934 45.956 45.100 -0.130 0.000 0.769 24 G HN 0.346 nan 8.290 nan 0.000 0.547 25 A N 0.496 123.178 122.820 -0.230 0.000 1.858 25 A HA 0.032 4.352 4.320 0.000 0.000 0.216 25 A C 2.348 179.540 177.584 -0.653 0.000 1.190 25 A CA 1.604 53.345 52.037 -0.493 0.000 0.617 25 A CB -0.564 18.305 19.000 -0.217 0.000 0.827 25 A HN 0.334 nan 8.150 nan 0.000 0.443 26 L N 0.244 121.309 121.223 -0.263 0.000 2.079 26 L HA -0.190 4.150 4.340 0.000 0.000 0.210 26 L C 1.738 178.525 176.870 -0.138 0.000 1.081 26 L CA 2.226 56.971 54.840 -0.158 0.000 0.752 26 L CB -0.797 41.133 42.059 -0.215 0.000 0.896 26 L HN 0.373 nan 8.230 nan 0.000 0.433 27 D N -0.681 119.632 120.400 -0.146 0.000 2.097 27 D HA -0.159 4.481 4.640 0.000 0.000 0.195 27 D C 2.166 178.406 176.300 -0.100 0.000 0.989 27 D CA 1.563 55.505 54.000 -0.097 0.000 0.827 27 D CB -0.122 40.626 40.800 -0.086 0.000 0.966 27 D HN 0.428 nan 8.370 nan 0.000 0.456 28 A N 0.324 123.031 122.820 -0.188 0.000 1.897 28 A HA -0.109 4.211 4.320 0.000 0.000 0.215 28 A C 1.984 179.550 177.584 -0.030 0.000 1.181 28 A CA 0.819 52.768 52.037 -0.146 0.000 0.620 28 A CB -0.796 18.070 19.000 -0.223 0.000 0.821 28 A HN 0.083 nan 8.150 nan 0.000 0.443 29 F N 0.966 120.908 119.950 -0.012 0.000 2.134 29 F HA -0.092 4.436 4.527 0.000 0.000 0.299 29 F C 2.699 178.452 175.800 -0.078 0.000 1.097 29 F CA 1.206 59.177 58.000 -0.049 0.000 1.264 29 F CB -1.108 37.852 39.000 -0.067 0.000 1.001 29 F HN 0.111 nan 8.300 nan 0.000 0.479 30 S N -0.265 115.507 115.700 0.121 0.000 2.507 30 S HA -0.015 4.455 4.470 0.000 0.000 0.235 30 S C 2.128 176.741 174.600 0.022 0.000 0.988 30 S CA 0.722 58.950 58.200 0.048 0.000 0.944 30 S CB -0.483 62.736 63.200 0.032 0.000 0.762 30 S HN 0.334 nan 8.310 nan 0.000 0.526 31 A N 0.814 123.647 122.820 0.022 0.000 2.169 31 A HA 0.255 4.575 4.320 0.000 0.000 0.212 31 A C 0.868 178.457 177.584 0.008 0.000 1.153 31 A CA 0.069 52.112 52.037 0.010 0.000 0.756 31 A CB -0.066 18.937 19.000 0.005 0.000 0.813 31 A HN 0.265 nan 8.150 nan 0.000 0.471 32 V N 1.656 121.574 119.914 0.007 0.000 2.572 32 V HA 0.055 4.175 4.120 0.000 0.000 0.291 32 V C 0.542 176.611 176.094 -0.042 0.000 1.039 32 V CA -0.190 62.096 62.300 -0.023 0.000 1.055 32 V CB 1.082 32.861 31.823 -0.074 0.000 0.969 32 V HN 0.667 nan 8.190 nan 0.000 0.482 33 Q N 3.533 123.312 119.800 -0.035 0.000 2.286 33 Q HA 0.151 4.491 4.340 0.000 0.000 0.257 33 Q C -0.200 175.770 176.000 -0.050 0.000 0.941 33 Q CA -0.355 55.428 55.803 -0.032 0.000 0.912 33 Q CB 0.355 29.083 28.738 -0.016 0.000 1.192 33 Q HN 0.841 nan 8.270 nan 0.000 0.410 34 D N 3.076 123.446 120.400 -0.049 0.000 2.697 34 D HA -0.127 4.513 4.640 0.000 0.000 0.238 34 D C -2.330 173.912 176.300 -0.096 0.000 1.152 34 D CA 0.482 54.449 54.000 -0.054 0.000 0.666 34 D CB -0.262 40.519 40.800 -0.032 0.000 1.037 34 D HN 0.497 nan 8.370 nan 0.000 0.423 35 P HA -0.013 nan 4.420 nan 0.000 0.265 35 P C 0.189 177.347 177.300 -0.238 0.000 1.193 35 P CA 0.217 63.155 63.100 -0.270 0.000 0.765 35 P CB 0.484 32.036 31.700 -0.247 0.000 0.823 36 H N -0.354 118.591 119.070 -0.208 0.000 2.548 36 H HA 0.258 4.814 4.556 0.000 0.000 0.366 36 H C 1.406 176.584 175.328 -0.250 0.000 1.433 36 H CA -0.553 55.370 56.048 -0.209 0.000 1.443 36 H CB -0.764 28.865 29.762 -0.221 0.000 1.594 36 H HN 0.223 nan 8.280 nan 0.000 0.608 37 S N -0.503 115.200 115.700 0.006 0.000 2.387 37 S HA -0.198 4.272 4.470 0.000 0.000 0.230 37 S C 1.942 176.449 174.600 -0.155 0.000 1.035 37 S CA 1.713 59.864 58.200 -0.083 0.000 1.014 37 S CB -0.295 62.834 63.200 -0.117 0.000 0.836 37 S HN 0.568 nan 8.310 nan 0.000 0.466 38 R N 0.293 120.638 120.500 -0.260 0.000 2.115 38 R HA 0.121 4.461 4.340 0.000 0.000 0.230 38 R C 2.127 178.216 176.300 -0.353 0.000 1.111 38 R CA 1.074 56.808 56.100 -0.611 0.000 0.976 38 R CB -0.304 29.452 30.300 -0.907 0.000 0.870 38 R HN 0.402 nan 8.270 nan 0.000 0.445 39 I N -0.231 120.063 120.570 -0.460 0.000 2.286 39 I HA -0.279 3.891 4.170 0.000 0.000 0.245 39 I C 2.134 178.018 176.117 -0.388 0.000 1.104 39 I CA 0.785 61.702 61.300 -0.639 0.000 1.397 39 I CB -0.198 37.317 38.000 -0.808 0.000 1.072 39 I HN 0.242 nan 8.210 nan 0.000 0.417 40 C N 0.380 119.534 119.300 -0.243 0.000 2.425 40 C HA -0.210 4.250 4.460 0.000 0.000 0.277 40 C C 2.733 177.641 174.990 -0.136 0.000 1.280 40 C CA 0.571 59.489 59.018 -0.167 0.000 1.744 40 C CB -1.099 26.576 27.740 -0.109 0.000 1.989 40 C HN 0.535 nan 8.230 nan 0.000 0.491 41 F N 2.828 122.679 119.950 -0.165 0.000 2.102 41 F HA -0.142 4.385 4.527 0.000 0.000 0.298 41 F C 2.114 177.866 175.800 -0.080 0.000 1.105 41 F CA 1.992 60.002 58.000 0.018 0.000 1.239 41 F CB -0.593 38.513 39.000 0.175 0.000 0.991 41 F HN 0.172 nan 8.300 nan 0.000 0.474 42 N N 0.962 119.732 118.700 0.116 0.000 2.104 42 N HA -0.188 4.552 4.740 0.000 0.000 0.190 42 N C 2.044 177.392 175.510 -0.269 0.000 1.024 42 N CA 1.894 54.855 53.050 -0.148 0.000 0.853 42 N CB -0.558 37.483 38.487 -0.744 0.000 1.008 42 N HN 0.390 nan 8.380 nan 0.000 0.424 43 I N 0.284 120.664 120.570 -0.317 0.000 2.226 43 I HA -0.176 3.994 4.170 0.000 0.000 0.245 43 I C 2.349 178.276 176.117 -0.317 0.000 1.100 43 I CA 1.277 62.451 61.300 -0.210 0.000 1.374 43 I CB -0.657 37.260 38.000 -0.139 0.000 1.057 43 I HN 0.166 nan 8.210 nan 0.000 0.413 44 G N 0.031 108.468 108.800 -0.605 0.000 2.442 44 G HA2 -0.246 3.714 3.960 0.000 0.000 0.219 44 G HA3 -0.246 3.714 3.960 0.000 0.000 0.219 44 G C 1.697 176.151 174.900 -0.743 0.000 1.141 44 G CA 0.990 45.384 45.100 -1.176 0.000 0.763 44 G HN 0.408 nan 8.290 nan 0.000 0.554 45 C N 0.508 119.542 119.300 -0.442 0.000 2.446 45 C HA 0.039 4.499 4.460 0.000 0.000 0.277 45 C C 2.989 177.878 174.990 -0.167 0.000 1.275 45 C CA 0.788 59.712 59.018 -0.155 0.000 1.727 45 C CB -0.617 27.081 27.740 -0.070 0.000 2.010 45 C HN 0.371 nan 8.230 nan 0.000 0.486 46 M N -0.171 119.342 119.600 -0.144 0.000 2.080 46 M HA -0.120 4.360 4.480 0.000 0.000 0.260 46 M C 1.986 178.172 176.300 -0.191 0.000 1.068 46 M CA 1.876 57.089 55.300 -0.146 0.000 1.109 46 M CB -1.580 30.981 32.600 -0.065 0.000 1.342 46 M HN 0.403 nan 8.290 nan 0.000 0.405 47 Y N 0.872 121.086 120.300 -0.144 0.000 2.274 47 Y HA -0.153 4.397 4.550 0.000 0.000 0.290 47 Y C 2.714 178.521 175.900 -0.155 0.000 1.145 47 Y CA 1.506 59.521 58.100 -0.142 0.000 1.203 47 Y CB -1.492 36.865 38.460 -0.172 0.000 0.984 47 Y HN 0.298 nan 8.280 nan 0.000 0.533 48 T N 0.428 114.968 114.554 -0.023 0.000 2.708 48 T HA -0.195 4.155 4.350 0.000 0.000 0.266 48 T C 2.057 176.681 174.700 -0.127 0.000 1.037 48 T CA 1.803 63.870 62.100 -0.056 0.000 1.146 48 T CB -0.527 68.320 68.868 -0.035 0.000 0.865 48 T HN 0.259 nan 8.240 nan 0.000 0.435 49 I N 0.711 121.132 120.570 -0.247 0.000 2.361 49 I HA -0.083 4.087 4.170 0.000 0.000 0.251 49 I C 1.796 177.753 176.117 -0.266 0.000 1.133 49 I CA 1.149 62.212 61.300 -0.395 0.000 1.413 49 I CB -0.335 37.113 38.000 -0.919 0.000 1.073 49 I HN 0.193 nan 8.210 nan 0.000 0.424 50 L N 0.466 121.595 121.223 -0.157 0.000 2.627 50 L HA 0.002 4.342 4.340 0.000 0.000 0.233 50 L C 0.527 177.399 176.870 0.003 0.000 1.144 50 L CA 0.077 54.902 54.840 -0.025 0.000 0.892 50 L CB -0.262 41.831 42.059 0.057 0.000 1.039 50 L HN 0.159 nan 8.230 nan 0.000 0.442 51 K N 0.233 120.616 120.400 -0.029 0.000 3.129 51 K HA -0.220 4.100 4.320 0.000 0.000 0.273 51 K C 0.066 176.655 176.600 -0.017 0.000 1.123 51 K CA 0.401 56.672 56.287 -0.027 0.000 0.800 51 K CB -1.914 30.572 32.500 -0.024 0.000 1.238 51 K HN 0.212 nan 8.250 nan 0.000 0.492 52 N N 0.893 119.594 118.700 0.001 0.000 2.801 52 N HA 0.118 4.858 4.740 0.000 0.000 0.235 52 N C 0.908 176.362 175.510 -0.094 0.000 1.069 52 N CA -0.268 52.755 53.050 -0.044 0.000 0.946 52 N CB 0.451 38.919 38.487 -0.032 0.000 1.212 52 N HN 0.054 nan 8.380 nan 0.000 0.509 53 M N 1.439 120.991 119.600 -0.081 0.000 2.108 53 M HA -0.128 4.352 4.480 0.000 0.000 0.261 53 M C 1.226 177.460 176.300 -0.110 0.000 1.066 53 M CA 1.609 56.860 55.300 -0.081 0.000 1.107 53 M CB -0.854 31.712 32.600 -0.057 0.000 1.356 53 M HN 0.362 nan 8.290 nan 0.000 0.406 54 T N 0.506 114.983 114.554 -0.127 0.000 2.652 54 T HA -0.144 4.206 4.350 0.000 0.000 0.267 54 T C 1.666 176.228 174.700 -0.230 0.000 1.039 54 T CA 1.409 63.424 62.100 -0.143 0.000 1.153 54 T CB -0.176 68.613 68.868 -0.132 0.000 0.863 54 T HN 0.334 nan 8.240 nan 0.000 0.428 55 E N 1.036 121.000 120.200 -0.395 0.000 2.106 55 E HA 0.035 4.385 4.350 0.000 0.000 0.192 55 E C 2.528 178.825 176.600 -0.504 0.000 0.984 55 E CA 0.956 56.951 56.400 -0.675 0.000 0.806 55 E CB -0.540 28.223 29.700 -1.561 0.000 0.750 55 E HN 0.498 nan 8.360 nan 0.000 0.458 56 A N 1.560 124.191 122.820 -0.316 0.000 1.865 56 A HA -0.256 4.064 4.320 0.000 0.000 0.217 56 A C 2.186 179.650 177.584 -0.201 0.000 1.191 56 A CA 1.928 53.844 52.037 -0.201 0.000 0.623 56 A CB -0.626 18.330 19.000 -0.073 0.000 0.826 56 A HN 0.331 nan 8.150 nan 0.000 0.444 57 E N -0.195 119.941 120.200 -0.108 0.000 2.085 57 E HA -0.269 4.081 4.350 0.000 0.000 0.194 57 E C 2.086 178.650 176.600 -0.060 0.000 0.994 57 E CA 1.639 58.004 56.400 -0.059 0.000 0.801 57 E CB -0.156 29.510 29.700 -0.057 0.000 0.743 57 E HN 0.623 nan 8.360 nan 0.000 0.453 58 K N -0.009 120.322 120.400 -0.115 0.000 2.057 58 K HA -0.148 4.172 4.320 0.000 0.000 0.207 58 K C 2.070 178.603 176.600 -0.112 0.000 1.049 58 K CA 1.172 57.398 56.287 -0.103 0.000 0.931 58 K CB -0.197 32.222 32.500 -0.135 0.000 0.714 58 K HN 0.179 nan 8.250 nan 0.000 0.440 59 A N 0.580 123.291 122.820 -0.181 0.000 1.902 59 A HA -0.123 4.197 4.320 0.000 0.000 0.217 59 A C 1.888 179.338 177.584 -0.223 0.000 1.181 59 A CA 1.279 53.184 52.037 -0.219 0.000 0.623 59 A CB -0.734 18.090 19.000 -0.292 0.000 0.818 59 A HN 0.333 nan 8.150 nan 0.000 0.443 60 F N 0.685 120.554 119.950 -0.135 0.000 2.186 60 F HA -0.086 4.441 4.527 0.000 0.000 0.299 60 F C 2.724 178.437 175.800 -0.145 0.000 1.090 60 F CA 1.581 59.482 58.000 -0.166 0.000 1.307 60 F CB -1.190 37.669 39.000 -0.234 0.000 1.019 60 F HN 0.128 nan 8.300 nan 0.000 0.489 61 T N -0.304 114.281 114.554 0.050 0.000 2.746 61 T HA -0.171 4.180 4.350 0.000 0.000 0.267 61 T C 2.157 176.840 174.700 -0.027 0.000 1.039 61 T CA 1.258 63.357 62.100 -0.001 0.000 1.142 61 T CB -0.189 68.682 68.868 0.006 0.000 0.866 61 T HN 0.180 nan 8.240 nan 0.000 0.444 62 R N 0.666 121.145 120.500 -0.034 0.000 2.075 62 R HA -0.031 4.309 4.340 0.000 0.000 0.232 62 R C 2.942 179.216 176.300 -0.043 0.000 1.126 62 R CA 1.333 57.407 56.100 -0.043 0.000 0.963 62 R CB -0.463 29.804 30.300 -0.054 0.000 0.858 62 R HN 0.257 nan 8.270 nan 0.000 0.435 63 S N 0.855 116.540 115.700 -0.026 0.000 2.359 63 S HA -0.136 4.334 4.470 0.000 0.000 0.224 63 S C 1.939 176.510 174.600 -0.048 0.000 1.035 63 S CA 1.200 59.398 58.200 -0.004 0.000 1.018 63 S CB -0.141 63.129 63.200 0.117 0.000 0.876 63 S HN 0.210 nan 8.310 nan 0.000 0.448 64 I N 1.926 122.436 120.570 -0.100 0.000 2.226 64 I HA -0.191 3.980 4.170 0.000 0.000 0.245 64 I C 2.106 178.145 176.117 -0.130 0.000 1.100 64 I CA 1.164 62.323 61.300 -0.235 0.000 1.374 64 I CB -0.448 37.317 38.000 -0.392 0.000 1.057 64 I HN 0.316 nan 8.210 nan 0.000 0.413 65 N N 0.716 119.370 118.700 -0.077 0.000 2.309 65 N HA -0.112 4.629 4.740 0.000 0.000 0.182 65 N C 1.739 177.226 175.510 -0.038 0.000 1.018 65 N CA 0.896 53.920 53.050 -0.044 0.000 0.876 65 N CB -0.234 38.235 38.487 -0.029 0.000 0.972 65 N HN 0.310 nan 8.380 nan 0.000 0.434 66 R N 0.232 120.707 120.500 -0.042 0.000 2.240 66 R HA 0.071 4.411 4.340 0.000 0.000 0.203 66 R C -0.232 176.051 176.300 -0.029 0.000 1.011 66 R CA 0.398 56.479 56.100 -0.032 0.000 1.007 66 R CB -0.052 30.228 30.300 -0.034 0.000 0.911 66 R HN 0.114 nan 8.270 nan 0.000 0.468 67 D N 0.183 120.560 120.400 -0.039 0.000 2.351 67 D HA 0.125 4.765 4.640 0.000 0.000 0.235 67 D C -0.101 176.177 176.300 -0.036 0.000 1.331 67 D CA -0.182 53.806 54.000 -0.019 0.000 0.959 67 D CB 0.697 41.492 40.800 -0.009 0.000 1.432 67 D HN -0.193 nan 8.370 nan 0.000 0.544 68 K N 0.770 121.107 120.400 -0.105 0.000 2.574 68 K HA -0.026 4.294 4.320 0.000 0.000 0.193 68 K C 0.602 177.093 176.600 -0.182 0.000 1.035 68 K CA 0.569 56.769 56.287 -0.145 0.000 0.982 68 K CB 0.305 32.665 32.500 -0.233 0.000 0.795 68 K HN 0.437 nan 8.250 nan 0.000 0.491 69 H N -0.402 118.793 119.070 0.208 0.000 2.674 69 H HA 0.081 4.637 4.556 0.000 0.000 0.274 69 H C -0.393 175.075 175.328 0.233 0.000 1.121 69 H CA -0.402 55.771 56.048 0.208 0.000 1.132 69 H CB 0.343 30.177 29.762 0.119 0.000 1.606 69 H HN -0.017 nan 8.280 nan 0.000 0.558 70 L N 2.091 123.488 121.223 0.290 0.000 2.404 70 L HA 0.288 4.628 4.340 0.000 0.000 0.277 70 L C 1.374 178.468 176.870 0.372 0.000 1.184 70 L CA -0.089 54.912 54.840 0.269 0.000 1.013 70 L CB -0.160 41.965 42.059 0.111 0.000 1.318 70 L HN 0.122 nan 8.230 nan 0.000 0.435 71 A N 3.773 126.857 122.820 0.440 0.000 1.917 71 A HA -0.200 4.120 4.320 0.000 0.000 0.219 71 A C 2.055 179.903 177.584 0.440 0.000 1.182 71 A CA 2.114 54.425 52.037 0.457 0.000 0.633 71 A CB -0.765 18.453 19.000 0.362 0.000 0.819 71 A HN 0.567 nan 8.150 nan 0.000 0.448 72 V N -0.436 119.674 119.914 0.327 0.000 2.720 72 V HA -0.117 4.003 4.120 0.000 0.000 0.256 72 V C 2.677 178.984 176.094 0.355 0.000 1.082 72 V CA 1.993 64.419 62.300 0.209 0.000 1.101 72 V CB -0.649 30.977 31.823 -0.329 0.000 0.693 72 V HN 0.622 nan 8.190 nan 0.000 0.479 73 A N -1.286 121.711 122.820 0.295 0.000 1.929 73 A HA -0.158 4.162 4.320 0.000 0.000 0.216 73 A C 1.958 179.559 177.584 0.029 0.000 1.176 73 A CA 1.771 53.958 52.037 0.251 0.000 0.628 73 A CB -0.723 18.348 19.000 0.118 0.000 0.816 73 A HN 0.625 nan 8.150 nan 0.000 0.444 74 Y N -1.636 118.748 120.300 0.140 0.000 2.242 74 Y HA -0.139 4.412 4.550 0.001 0.000 0.291 74 Y C 2.118 178.059 175.900 0.068 0.000 1.137 74 Y CA 1.537 59.691 58.100 0.090 0.000 1.181 74 Y CB -0.621 37.916 38.460 0.127 0.000 0.989 74 Y HN 0.437 nan 8.280 nan 0.000 0.527 75 F N 0.854 120.912 119.950 0.179 0.000 2.075 75 F HA -0.273 4.254 4.527 0.000 0.000 0.297 75 F C 2.503 178.270 175.800 -0.055 0.000 1.113 75 F CA 1.958 60.017 58.000 0.098 0.000 1.218 75 F CB -0.468 38.622 39.000 0.149 0.000 0.984 75 F HN -0.006 nan 8.300 nan 0.000 0.472 76 Q N 0.635 120.413 119.800 -0.036 0.000 2.084 76 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 76 Q C 2.442 177.924 176.000 -0.863 0.000 0.978 76 Q CA 1.913 57.429 55.803 -0.478 0.000 0.844 76 Q CB -0.415 27.935 28.738 -0.647 0.000 0.898 76 Q HN 0.434 nan 8.270 nan 0.000 0.426 77 R N -1.130 118.869 120.500 -0.835 0.000 2.092 77 R HA -0.083 4.257 4.340 0.000 0.000 0.231 77 R C 2.108 178.109 176.300 -0.498 0.000 1.119 77 R CA 1.362 57.013 56.100 -0.749 0.000 0.970 77 R CB -0.624 29.412 30.300 -0.440 0.000 0.864 77 R HN 0.436 nan 8.270 nan 0.000 0.440 78 G N 0.599 109.250 108.800 -0.247 0.000 2.418 78 G HA2 -0.235 3.725 3.960 0.000 0.000 0.217 78 G HA3 -0.235 3.725 3.960 0.000 0.000 0.217 78 G C 1.299 176.127 174.900 -0.120 0.000 1.158 78 G CA 0.564 45.629 45.100 -0.057 0.000 0.771 78 G HN 0.175 nan 8.290 nan 0.000 0.545 79 M N 0.014 119.419 119.600 -0.325 0.000 2.319 79 M HA 0.142 4.622 4.480 0.000 0.000 0.265 79 M C 2.343 178.583 176.300 -0.101 0.000 1.068 79 M CA 0.453 55.625 55.300 -0.212 0.000 1.118 79 M CB -0.956 31.418 32.600 -0.377 0.000 1.395 79 M HN 0.304 nan 8.290 nan 0.000 0.435 80 L N -0.379 120.692 121.223 -0.254 0.000 2.027 80 L HA -0.146 4.195 4.340 0.000 0.000 0.206 80 L C 2.113 178.903 176.870 -0.133 0.000 1.074 80 L CA 1.866 56.572 54.840 -0.222 0.000 0.745 80 L CB -0.986 40.882 42.059 -0.319 0.000 0.898 80 L HN 0.119 nan 8.230 nan 0.000 0.433 81 Y N -1.225 119.034 120.300 -0.068 0.000 2.256 81 Y HA -0.274 4.276 4.550 0.000 0.000 0.288 81 Y C 2.526 178.396 175.900 -0.050 0.000 1.155 81 Y CA 1.638 59.699 58.100 -0.065 0.000 1.203 81 Y CB -1.257 37.169 38.460 -0.056 0.000 0.980 81 Y HN 0.431 nan 8.280 nan 0.000 0.530 82 Y N 0.959 121.295 120.300 0.061 0.000 2.293 82 Y HA -0.226 4.324 4.550 0.000 0.000 0.291 82 Y C 2.048 177.971 175.900 0.039 0.000 1.137 82 Y CA 1.507 59.653 58.100 0.077 0.000 1.202 82 Y CB -0.628 37.895 38.460 0.104 0.000 0.990 82 Y HN 0.182 nan 8.280 nan 0.000 0.537 83 Q N -0.586 119.047 119.800 -0.280 0.000 2.170 83 Q HA -0.124 4.217 4.340 0.000 0.000 0.203 83 Q C 1.524 177.363 176.000 -0.268 0.000 0.976 83 Q CA 1.944 57.529 55.803 -0.363 0.000 0.858 83 Q CB -0.175 28.450 28.738 -0.189 0.000 0.907 83 Q HN 0.631 nan 8.270 nan 0.000 0.433 84 T N -3.045 111.402 114.554 -0.179 0.000 3.206 84 T HA 0.197 4.548 4.350 0.000 0.000 0.253 84 T C -0.189 174.371 174.700 -0.233 0.000 1.042 84 T CA -0.111 61.897 62.100 -0.154 0.000 0.931 84 T CB 0.154 68.977 68.868 -0.076 0.000 1.029 84 T HN 0.261 nan 8.240 nan 0.000 0.564 85 E N 0.514 120.504 120.200 -0.350 0.000 2.637 85 E HA -0.129 4.221 4.350 0.000 0.000 0.265 85 E C -0.656 175.401 176.600 -0.905 0.000 1.073 85 E CA 0.155 56.127 56.400 -0.714 0.000 0.778 85 E CB -0.794 28.617 29.700 -0.481 0.000 1.362 85 E HN 0.314 nan 8.360 nan 0.000 0.413 86 K N 0.618 120.722 120.400 -0.492 0.000 2.265 86 K HA 0.133 4.453 4.320 0.000 0.000 0.242 86 K C 0.213 176.658 176.600 -0.259 0.000 1.137 86 K CA -0.203 55.867 56.287 -0.361 0.000 1.082 86 K CB -0.100 32.257 32.500 -0.239 0.000 1.731 86 K HN 0.189 nan 8.250 nan 0.000 0.392 87 Y N 0.375 120.649 120.300 -0.044 0.000 2.207 87 Y HA -0.217 4.334 4.550 0.000 0.000 0.287 87 Y C 1.583 177.400 175.900 -0.138 0.000 1.156 87 Y CA 1.092 59.148 58.100 -0.072 0.000 1.182 87 Y CB -0.168 38.226 38.460 -0.111 0.000 0.979 87 Y HN 0.383 nan 8.280 nan 0.000 0.521 88 D N -0.257 120.132 120.400 -0.018 0.000 2.149 88 D HA -0.096 4.544 4.640 0.000 0.000 0.201 88 D C 2.239 178.469 176.300 -0.117 0.000 0.972 88 D CA 0.889 54.843 54.000 -0.077 0.000 0.835 88 D CB -0.256 40.502 40.800 -0.070 0.000 0.966 88 D HN 0.320 nan 8.370 nan 0.000 0.476 89 L N 0.641 121.743 121.223 -0.201 0.000 2.156 89 L HA -0.058 4.282 4.340 0.000 0.000 0.208 89 L C 2.511 179.321 176.870 -0.100 0.000 1.095 89 L CA 0.694 55.336 54.840 -0.330 0.000 0.770 89 L CB -0.271 41.241 42.059 -0.911 0.000 0.914 89 L HN -0.040 nan 8.230 nan 0.000 0.439 90 A N 0.526 123.352 122.820 0.009 0.000 1.873 90 A HA -0.175 4.145 4.320 0.000 0.000 0.215 90 A C 2.173 179.774 177.584 0.029 0.000 1.186 90 A CA 1.407 53.515 52.037 0.118 0.000 0.616 90 A CB -0.598 18.498 19.000 0.161 0.000 0.823 90 A HN 0.316 nan 8.150 nan 0.000 0.442 91 I N -0.434 120.109 120.570 -0.046 0.000 2.226 91 I HA -0.275 3.895 4.170 0.000 0.000 0.245 91 I C 2.542 178.641 176.117 -0.030 0.000 1.100 91 I CA 1.855 63.093 61.300 -0.104 0.000 1.374 91 I CB -0.210 37.631 38.000 -0.266 0.000 1.057 91 I HN 0.393 nan 8.210 nan 0.000 0.413 92 K N 0.796 121.186 120.400 -0.016 0.000 2.057 92 K HA -0.234 4.087 4.320 0.000 0.000 0.207 92 K C 1.676 178.311 176.600 0.058 0.000 1.049 92 K CA 1.916 58.211 56.287 0.014 0.000 0.931 92 K CB -0.021 32.479 32.500 -0.000 0.000 0.714 92 K HN 0.197 nan 8.250 nan 0.000 0.440 93 D N 0.684 121.150 120.400 0.110 0.000 2.123 93 D HA -0.096 4.544 4.640 0.000 0.000 0.200 93 D C 1.997 178.383 176.300 0.144 0.000 0.976 93 D CA 0.840 54.952 54.000 0.186 0.000 0.831 93 D CB -0.029 40.910 40.800 0.232 0.000 0.974 93 D HN 0.211 nan 8.370 nan 0.000 0.469 94 L N 0.532 121.811 121.223 0.093 0.000 2.046 94 L HA -0.137 4.203 4.340 0.000 0.000 0.208 94 L C 2.346 179.283 176.870 0.112 0.000 1.077 94 L CA 1.101 56.010 54.840 0.116 0.000 0.747 94 L CB -0.220 41.881 42.059 0.069 0.000 0.896 94 L HN -0.056 nan 8.230 nan 0.000 0.432 95 K N -0.306 120.134 120.400 0.067 0.000 2.147 95 K HA -0.227 4.093 4.320 0.000 0.000 0.205 95 K C 2.057 178.662 176.600 0.008 0.000 1.049 95 K CA 1.322 57.641 56.287 0.053 0.000 0.936 95 K CB -0.009 32.518 32.500 0.045 0.000 0.722 95 K HN 0.101 nan 8.250 nan 0.000 0.446 96 E N 0.920 121.092 120.200 -0.046 0.000 2.107 96 E HA -0.066 4.284 4.350 0.000 0.000 0.191 96 E C 1.700 178.163 176.600 -0.230 0.000 0.982 96 E CA 1.167 57.437 56.400 -0.217 0.000 0.809 96 E CB -0.072 29.379 29.700 -0.414 0.000 0.756 96 E HN 0.257 nan 8.360 nan 0.000 0.459 97 A N 0.654 123.455 122.820 -0.031 0.000 1.908 97 A HA -0.153 4.167 4.320 0.000 0.000 0.218 97 A C 2.160 179.814 177.584 0.116 0.000 1.181 97 A CA 1.552 53.675 52.037 0.142 0.000 0.627 97 A CB -0.852 18.351 19.000 0.338 0.000 0.818 97 A HN 0.386 nan 8.150 nan 0.000 0.445 98 L N 0.201 121.487 121.223 0.105 0.000 2.012 98 L HA -0.147 4.193 4.340 0.000 0.000 0.210 98 L C 2.254 179.155 176.870 0.052 0.000 1.073 98 L CA 1.817 56.712 54.840 0.092 0.000 0.748 98 L CB -0.532 41.583 42.059 0.093 0.000 0.891 98 L HN 0.460 nan 8.230 nan 0.000 0.431 99 I N -0.690 119.889 120.570 0.014 0.000 2.264 99 I HA -0.305 3.865 4.170 0.000 0.000 0.248 99 I C 2.101 178.229 176.117 0.019 0.000 1.111 99 I CA 0.964 62.264 61.300 0.001 0.000 1.382 99 I CB -0.430 37.548 38.000 -0.037 0.000 1.060 99 I HN 0.400 nan 8.210 nan 0.000 0.418 100 Q N -0.001 119.813 119.800 0.024 0.000 2.488 100 Q HA -0.040 4.300 4.340 0.000 0.000 0.211 100 Q C 1.886 177.940 176.000 0.091 0.000 0.967 100 Q CA 0.796 56.653 55.803 0.091 0.000 0.926 100 Q CB -0.031 28.797 28.738 0.149 0.000 0.992 100 Q HN 0.403 nan 8.270 nan 0.000 0.506 101 L N -0.188 121.076 121.223 0.067 0.000 2.554 101 L HA 0.072 4.412 4.340 0.000 0.000 0.226 101 L C 0.195 177.074 176.870 0.016 0.000 1.137 101 L CA 0.437 55.300 54.840 0.040 0.000 0.863 101 L CB -0.197 41.885 42.059 0.040 0.000 0.985 101 L HN 0.059 nan 8.230 nan 0.000 0.451 102 R N 0.178 120.690 120.500 0.021 0.000 3.092 102 R HA -0.216 4.124 4.340 0.000 0.000 0.245 102 R C 1.366 177.669 176.300 0.004 0.000 0.881 102 R CA 0.639 56.744 56.100 0.007 0.000 0.614 102 R CB -1.969 28.326 30.300 -0.008 0.000 1.128 102 R HN 0.502 nan 8.270 nan 0.000 0.483 103 G N -0.927 107.880 108.800 0.013 0.000 2.238 103 G HA2 -0.455 3.505 3.960 0.000 0.000 0.270 103 G HA3 -0.455 3.505 3.960 0.000 0.000 0.270 103 G C 0.280 175.185 174.900 0.009 0.000 0.977 103 G CA 0.736 45.844 45.100 0.013 0.000 0.639 103 G HN 0.659 nan 8.290 nan 0.000 0.544 104 N N -0.043 118.657 118.700 -0.000 0.000 2.444 104 N HA 0.243 4.983 4.740 0.000 0.000 0.255 104 N C 1.332 176.843 175.510 0.002 0.000 1.255 104 N CA -0.319 52.725 53.050 -0.010 0.000 0.933 104 N CB 0.301 38.766 38.487 -0.036 0.000 1.143 104 N HN 0.102 nan 8.380 nan 0.000 0.453 105 Q N 0.396 120.202 119.800 0.009 0.000 2.172 105 Q HA 0.022 4.362 4.340 0.000 0.000 0.200 105 Q C 0.369 176.387 176.000 0.031 0.000 0.964 105 Q CA 1.210 57.047 55.803 0.055 0.000 0.855 105 Q CB -0.100 28.692 28.738 0.090 0.000 0.918 105 Q HN 0.585 nan 8.270 nan 0.000 0.444 106 L N -4.280 116.885 121.223 -0.096 0.000 2.999 106 L HA 0.566 4.906 4.340 0.000 0.000 0.274 106 L C -1.415 175.278 176.870 -0.295 0.000 1.044 106 L CA -0.941 53.726 54.840 -0.288 0.000 0.943 106 L CB 1.477 43.120 42.059 -0.693 0.000 1.522 106 L HN -0.230 nan 8.230 nan 0.000 0.400 107 I N 1.240 121.579 120.570 -0.386 0.000 2.499 107 I HA 0.353 4.523 4.170 0.000 0.000 0.288 107 I C -1.483 174.295 176.117 -0.566 0.000 1.048 107 I CA -0.241 60.789 61.300 -0.450 0.000 1.062 107 I CB 1.935 39.637 38.000 -0.496 0.000 1.238 107 I HN 0.615 nan 8.210 nan 0.000 0.426 108 D N 5.558 125.670 120.400 -0.480 0.000 2.317 108 D HA 0.172 4.812 4.640 0.000 0.000 0.234 108 D C -0.093 176.004 176.300 -0.338 0.000 1.112 108 D CA -0.083 53.707 54.000 -0.349 0.000 0.840 108 D CB 0.869 41.529 40.800 -0.233 0.000 1.078 108 D HN 0.322 nan 8.370 nan 0.000 0.486 109 Y N 2.673 122.938 120.300 -0.058 0.000 2.462 109 Y HA 0.074 4.625 4.550 0.000 0.000 0.293 109 Y C 2.198 178.117 175.900 0.030 0.000 1.195 109 Y CA -0.004 58.106 58.100 0.017 0.000 1.276 109 Y CB 0.185 38.652 38.460 0.012 0.000 1.082 109 Y HN 0.404 nan 8.280 nan 0.000 0.514 110 K N 0.680 121.132 120.400 0.086 0.000 2.044 110 K HA -0.246 4.074 4.320 0.000 0.000 0.210 110 K C 1.847 178.499 176.600 0.087 0.000 1.049 110 K CA 1.875 58.202 56.287 0.066 0.000 0.927 110 K CB -0.368 32.141 32.500 0.016 0.000 0.713 110 K HN 0.262 nan 8.250 nan 0.000 0.443 111 I N 1.145 121.754 120.570 0.064 0.000 2.335 111 I HA -0.228 3.942 4.170 0.000 0.000 0.251 111 I C 1.572 177.764 176.117 0.125 0.000 1.129 111 I CA 1.410 62.750 61.300 0.066 0.000 1.402 111 I CB -0.026 37.991 38.000 0.028 0.000 1.069 111 I HN 0.237 nan 8.210 nan 0.000 0.424 112 L N -0.698 120.656 121.223 0.218 0.000 2.592 112 L HA 0.253 4.593 4.340 0.000 0.000 0.227 112 L C 1.531 178.675 176.870 0.457 0.000 1.127 112 L CA 0.605 55.627 54.840 0.305 0.000 0.884 112 L CB -0.436 41.858 42.059 0.392 0.000 1.065 112 L HN 0.463 nan 8.230 nan 0.000 0.457 113 G N 0.751 109.748 108.800 0.328 0.000 2.176 113 G HA2 -0.260 3.700 3.960 0.000 0.000 0.232 113 G HA3 -0.260 3.700 3.960 0.000 0.000 0.232 113 G C -0.277 174.727 174.900 0.173 0.000 0.986 113 G CA -0.063 45.205 45.100 0.280 0.000 0.643 113 G HN 0.158 nan 8.290 nan 0.000 0.522 114 L N 1.063 122.300 121.223 0.023 0.000 2.298 114 L HA 0.683 5.023 4.340 0.000 0.000 0.284 114 L C 0.491 177.328 176.870 -0.055 0.000 1.013 114 L CA -0.735 53.910 54.840 -0.326 0.000 0.824 114 L CB 1.576 42.903 42.059 -1.220 0.000 1.221 114 L HN 0.210 nan 8.230 nan 0.000 0.418 115 Q N 4.656 124.454 119.800 -0.003 0.000 2.815 115 Q HA 0.232 4.572 4.340 0.000 0.000 0.235 115 Q C -1.727 174.370 176.000 0.162 0.000 1.354 115 Q CA 0.062 55.903 55.803 0.064 0.000 0.953 115 Q CB -0.195 28.575 28.738 0.054 0.000 1.613 115 Q HN 0.599 nan 8.270 nan 0.000 0.572 116 F N 0.993 120.921 119.950 -0.037 0.000 2.628 116 F HA 0.421 4.948 4.527 0.000 0.000 0.309 116 F C -1.528 174.273 175.800 0.001 0.000 1.108 116 F CA -0.904 57.082 58.000 -0.023 0.000 0.971 116 F CB 1.601 40.556 39.000 -0.076 0.000 1.279 116 F HN -0.029 nan 8.300 nan 0.000 0.441 117 K N 5.353 125.256 120.400 -0.827 0.000 2.265 117 K HA 0.532 4.852 4.320 0.000 0.000 0.267 117 K C -1.561 174.373 176.600 -1.110 0.000 0.994 117 K CA -0.967 54.840 56.287 -0.800 0.000 0.860 117 K CB 1.921 33.961 32.500 -0.766 0.000 1.099 117 K HN 0.489 nan 8.250 nan 0.000 0.448 118 L N 5.007 125.868 121.223 -0.603 0.000 2.259 118 L HA 0.387 4.728 4.340 0.000 0.000 0.288 118 L C -1.377 175.260 176.870 -0.388 0.000 1.051 118 L CA -0.089 54.550 54.840 -0.336 0.000 0.824 118 L CB -0.145 41.959 42.059 0.075 0.000 1.206 118 L HN 0.388 nan 8.230 nan 0.000 0.429 119 F N 3.791 123.635 119.950 -0.176 0.000 2.404 119 F HA 0.449 4.976 4.527 -0.000 0.000 0.345 119 F C 1.481 177.237 175.800 -0.074 0.000 1.110 119 F CA 0.193 58.127 58.000 -0.110 0.000 1.130 119 F CB 1.488 40.421 39.000 -0.111 0.000 1.129 119 F HN 0.685 nan 8.300 nan 0.000 0.500 120 A N 2.228 125.129 122.820 0.135 0.000 1.940 120 A HA -0.238 4.082 4.320 0.000 0.000 0.219 120 A C 2.224 179.861 177.584 0.088 0.000 1.176 120 A CA 1.948 54.044 52.037 0.099 0.000 0.631 120 A CB -1.401 17.644 19.000 0.075 0.000 0.814 120 A HN 1.005 nan 8.150 nan 0.000 0.446 121 C N -1.007 118.311 119.300 0.029 0.000 2.432 121 C HA 0.024 4.484 4.460 0.000 0.000 0.280 121 C C 2.146 177.110 174.990 -0.043 0.000 1.353 121 C CA 1.026 60.006 59.018 -0.063 0.000 1.766 121 C CB -1.378 26.208 27.740 -0.256 0.000 1.924 121 C HN 0.640 nan 8.230 nan 0.000 0.509 122 E N 0.884 121.065 120.200 -0.031 0.000 2.158 122 E HA -0.048 4.302 4.350 0.000 0.000 0.191 122 E C 2.330 179.089 176.600 0.265 0.000 0.982 122 E CA 0.951 57.385 56.400 0.058 0.000 0.823 122 E CB 0.062 29.799 29.700 0.062 0.000 0.766 122 E HN 0.620 nan 8.360 nan 0.000 0.468 123 V N 1.332 121.393 119.914 0.245 0.000 2.379 123 V HA -0.221 3.899 4.120 0.000 0.000 0.245 123 V C 2.248 178.509 176.094 0.279 0.000 1.044 123 V CA 1.278 63.778 62.300 0.333 0.000 1.036 123 V CB -0.324 31.667 31.823 0.281 0.000 0.664 123 V HN 0.249 nan 8.190 nan 0.000 0.453 124 L N -1.182 120.173 121.223 0.221 0.000 2.083 124 L HA -0.220 4.120 4.340 0.000 0.000 0.209 124 L C 2.468 179.498 176.870 0.268 0.000 1.083 124 L CA 1.977 56.939 54.840 0.204 0.000 0.752 124 L CB -0.637 41.512 42.059 0.150 0.000 0.899 124 L HN 0.415 nan 8.230 nan 0.000 0.433 125 Y N 0.950 121.339 120.300 0.147 0.000 2.207 125 Y HA -0.285 4.265 4.550 -0.000 0.000 0.287 125 Y C 2.330 178.403 175.900 0.289 0.000 1.156 125 Y CA 1.867 60.090 58.100 0.204 0.000 1.182 125 Y CB -0.090 38.462 38.460 0.153 0.000 0.979 125 Y HN 0.221 nan 8.280 nan 0.000 0.521 126 N N 0.246 119.169 118.700 0.372 0.000 2.216 126 N HA -0.099 4.641 4.740 0.000 0.000 0.183 126 N C 1.802 177.387 175.510 0.125 0.000 1.017 126 N CA 1.592 54.758 53.050 0.193 0.000 0.861 126 N CB -0.305 38.296 38.487 0.190 0.000 0.986 126 N HN 0.428 nan 8.380 nan 0.000 0.428 127 I N 0.503 121.159 120.570 0.143 0.000 2.286 127 I HA -0.230 3.940 4.170 0.000 0.000 0.248 127 I C 2.150 178.329 176.117 0.104 0.000 1.115 127 I CA 0.923 62.267 61.300 0.073 0.000 1.392 127 I CB -0.255 37.827 38.000 0.138 0.000 1.065 127 I HN 0.088 nan 8.210 nan 0.000 0.418 128 A N 0.711 123.652 122.820 0.202 0.000 1.902 128 A HA -0.259 4.061 4.320 0.000 0.000 0.217 128 A C 2.244 179.900 177.584 0.119 0.000 1.181 128 A CA 1.417 53.598 52.037 0.239 0.000 0.623 128 A CB -0.989 18.145 19.000 0.224 0.000 0.818 128 A HN 0.481 nan 8.150 nan 0.000 0.443 129 F N 0.105 119.976 119.950 -0.132 0.000 2.171 129 F HA -0.204 4.323 4.527 -0.000 0.000 0.300 129 F C 2.126 177.657 175.800 -0.448 0.000 1.090 129 F CA 1.910 59.618 58.000 -0.486 0.000 1.293 129 F CB -0.136 38.404 39.000 -0.767 0.000 1.013 129 F HN 0.094 nan 8.300 nan 0.000 0.486 130 M N -0.715 118.701 119.600 -0.305 0.000 2.175 130 M HA -0.200 4.280 4.480 0.000 0.000 0.264 130 M C 2.088 178.038 176.300 -0.584 0.000 1.063 130 M CA 1.515 56.541 55.300 -0.456 0.000 1.119 130 M CB -1.685 30.741 32.600 -0.289 0.000 1.377 130 M HN 0.234 nan 8.290 nan 0.000 0.415 131 Y N 0.563 120.652 120.300 -0.351 0.000 2.224 131 Y HA -0.089 4.461 4.550 0.000 0.000 0.289 131 Y C 2.618 178.133 175.900 -0.641 0.000 1.146 131 Y CA 1.417 59.288 58.100 -0.382 0.000 1.182 131 Y CB -1.141 37.172 38.460 -0.245 0.000 0.983 131 Y HN 0.274 nan 8.280 nan 0.000 0.524 132 A N 0.149 122.617 122.820 -0.587 0.000 1.902 132 A HA -0.181 4.139 4.320 0.000 0.000 0.217 132 A C 2.267 179.241 177.584 -1.017 0.000 1.181 132 A CA 1.590 53.018 52.037 -1.015 0.000 0.623 132 A CB -0.375 18.242 19.000 -0.639 0.000 0.818 132 A HN 0.171 nan 8.150 nan 0.000 0.443 133 K N 0.165 119.975 120.400 -0.984 0.000 2.147 133 K HA -0.082 4.238 4.320 0.000 0.000 0.205 133 K C 1.417 177.542 176.600 -0.793 0.000 1.049 133 K CA 1.425 57.125 56.287 -0.977 0.000 0.936 133 K CB -0.265 31.386 32.500 -1.414 0.000 0.722 133 K HN 0.536 nan 8.250 nan 0.000 0.446 134 K N 0.789 120.787 120.400 -0.669 0.000 2.444 134 K HA 0.017 4.337 4.320 0.000 0.000 0.193 134 K C -0.323 176.068 176.600 -0.348 0.000 1.024 134 K CA -0.001 56.061 56.287 -0.375 0.000 1.077 134 K CB 0.226 32.595 32.500 -0.218 0.000 0.833 134 K HN 0.148 nan 8.250 nan 0.000 0.517 135 E N 0.934 120.785 120.200 -0.582 0.000 2.586 135 E HA -0.187 4.164 4.350 0.000 0.000 0.259 135 E C -0.861 175.352 176.600 -0.645 0.000 1.107 135 E CA 0.369 56.353 56.400 -0.694 0.000 0.754 135 E CB -0.844 28.753 29.700 -0.172 0.000 1.335 135 E HN 0.279 nan 8.360 nan 0.000 0.411 136 E N -0.326 119.519 120.200 -0.592 0.000 2.206 136 E HA 0.039 4.389 4.350 0.000 0.000 0.244 136 E C 0.184 176.571 176.600 -0.354 0.000 1.055 136 E CA -0.176 56.040 56.400 -0.306 0.000 0.970 136 E CB -0.144 29.486 29.700 -0.116 0.000 1.256 136 E HN 0.331 nan 8.360 nan 0.000 0.456 137 W N 1.444 122.721 121.300 -0.037 0.000 2.374 137 W HA -0.108 4.552 4.660 -0.000 0.000 0.288 137 W C 2.370 178.856 176.519 -0.054 0.000 1.218 137 W CA 0.520 57.844 57.345 -0.035 0.000 1.245 137 W CB 0.105 29.548 29.460 -0.027 0.000 1.126 137 W HN 0.312 nan 8.180 nan 0.000 0.545 138 K N 1.211 121.674 120.400 0.105 0.000 2.057 138 K HA -0.159 4.161 4.320 0.000 0.000 0.206 138 K C 1.840 178.394 176.600 -0.076 0.000 1.050 138 K CA 1.331 57.632 56.287 0.023 0.000 0.935 138 K CB -0.121 32.377 32.500 -0.004 0.000 0.715 138 K HN 0.027 nan 8.250 nan 0.000 0.439 139 K N 0.010 120.283 120.400 -0.211 0.000 2.103 139 K HA -0.058 4.262 4.320 0.000 0.000 0.204 139 K C 2.171 178.583 176.600 -0.313 0.000 1.052 139 K CA 0.970 56.990 56.287 -0.445 0.000 0.945 139 K CB -0.071 31.814 32.500 -1.024 0.000 0.722 139 K HN 0.179 nan 8.250 nan 0.000 0.443 140 A N 1.990 124.729 122.820 -0.135 0.000 1.858 140 A HA -0.225 4.095 4.320 0.000 0.000 0.216 140 A C 2.173 179.802 177.584 0.075 0.000 1.190 140 A CA 1.525 53.592 52.037 0.050 0.000 0.617 140 A CB -0.434 18.618 19.000 0.087 0.000 0.827 140 A HN 0.236 nan 8.150 nan 0.000 0.443 141 E N 0.082 120.328 120.200 0.076 0.000 2.058 141 E HA -0.268 4.082 4.350 0.000 0.000 0.194 141 E C 1.998 178.616 176.600 0.031 0.000 0.997 141 E CA 1.861 58.300 56.400 0.065 0.000 0.801 141 E CB -0.291 29.448 29.700 0.065 0.000 0.746 141 E HN 0.785 nan 8.360 nan 0.000 0.450 142 E N -0.354 119.845 120.200 -0.002 0.000 2.077 142 E HA -0.211 4.139 4.350 0.000 0.000 0.193 142 E C 2.139 178.749 176.600 0.017 0.000 0.989 142 E CA 1.216 57.612 56.400 -0.008 0.000 0.800 142 E CB 0.064 29.737 29.700 -0.044 0.000 0.746 142 E HN 0.150 nan 8.360 nan 0.000 0.452 143 Q N 0.311 120.130 119.800 0.031 0.000 2.124 143 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 143 Q C 2.461 178.519 176.000 0.097 0.000 0.977 143 Q CA 0.986 56.840 55.803 0.085 0.000 0.850 143 Q CB -0.245 28.585 28.738 0.154 0.000 0.901 143 Q HN 0.434 nan 8.270 nan 0.000 0.429 144 L N 0.063 121.341 121.223 0.092 0.000 2.083 144 L HA -0.158 4.182 4.340 0.000 0.000 0.209 144 L C 2.364 179.272 176.870 0.063 0.000 1.083 144 L CA 0.997 55.889 54.840 0.088 0.000 0.752 144 L CB -0.550 41.541 42.059 0.053 0.000 0.899 144 L HN 0.130 nan 8.230 nan 0.000 0.433 145 A N 0.047 122.894 122.820 0.046 0.000 1.930 145 A HA -0.145 4.175 4.320 0.000 0.000 0.217 145 A C 2.209 179.813 177.584 0.034 0.000 1.175 145 A CA 1.213 53.269 52.037 0.032 0.000 0.627 145 A CB -0.549 18.465 19.000 0.022 0.000 0.815 145 A HN 0.363 nan 8.150 nan 0.000 0.443 146 L N -0.838 120.410 121.223 0.042 0.000 2.093 146 L HA -0.174 4.166 4.340 0.000 0.000 0.208 146 L C 3.070 179.967 176.870 0.046 0.000 1.085 146 L CA 0.982 55.848 54.840 0.043 0.000 0.755 146 L CB -0.605 41.484 42.059 0.051 0.000 0.904 146 L HN 0.433 nan 8.230 nan 0.000 0.435 147 A N -0.290 122.566 122.820 0.061 0.000 1.933 147 A HA -0.197 4.124 4.320 0.000 0.000 0.218 147 A C 2.341 179.936 177.584 0.018 0.000 1.175 147 A CA 2.261 54.330 52.037 0.053 0.000 0.628 147 A CB -0.863 18.199 19.000 0.104 0.000 0.814 147 A HN 0.383 nan 8.150 nan 0.000 0.444 148 T N 0.213 114.782 114.554 0.025 0.000 2.833 148 T HA -0.084 4.266 4.350 0.000 0.000 0.269 148 T C 1.940 176.646 174.700 0.010 0.000 1.054 148 T CA 1.628 63.736 62.100 0.013 0.000 1.135 148 T CB -0.238 68.639 68.868 0.017 0.000 0.869 148 T HN 0.485 nan 8.240 nan 0.000 0.466 149 S N 0.854 116.563 115.700 0.015 0.000 2.561 149 S HA 0.217 4.687 4.470 0.000 0.000 0.225 149 S C 1.300 175.909 174.600 0.016 0.000 0.977 149 S CA 0.505 58.715 58.200 0.015 0.000 0.926 149 S CB -0.147 63.064 63.200 0.018 0.000 0.769 149 S HN 0.482 nan 8.310 nan 0.000 0.533 150 M N 0.727 120.334 119.600 0.011 0.000 2.596 150 M HA 0.216 4.697 4.480 0.000 0.000 0.364 150 M C -0.535 175.766 176.300 0.002 0.000 1.158 150 M CA -0.089 55.220 55.300 0.016 0.000 0.940 150 M CB 0.490 33.104 32.600 0.023 0.000 1.388 150 M HN -0.055 nan 8.290 nan 0.000 0.522 151 K N 0.539 120.938 120.400 -0.001 0.000 2.485 151 K HA 0.045 4.365 4.320 0.000 0.000 0.277 151 K C 0.950 177.611 176.600 0.102 0.000 0.990 151 K CA 0.195 56.501 56.287 0.031 0.000 0.994 151 K CB 0.897 33.420 32.500 0.039 0.000 0.906 151 K HN 0.037 nan 8.250 nan 0.000 0.488 152 S N 1.324 117.172 115.700 0.246 0.000 2.784 152 S HA 0.043 4.513 4.470 0.000 0.000 0.266 152 S C -0.403 174.137 174.600 -0.099 0.000 1.079 152 S CA -0.182 58.083 58.200 0.109 0.000 0.989 152 S CB 0.502 63.846 63.200 0.240 0.000 0.926 152 S HN 0.515 nan 8.310 nan 0.000 0.497 153 E N 1.386 121.301 120.200 -0.476 0.000 2.207 153 E HA 0.371 4.721 4.350 0.000 0.000 0.270 153 E C -2.178 174.123 176.600 -0.499 0.000 0.927 153 E CA -2.172 53.826 56.400 -0.670 0.000 0.799 153 E CB 1.323 30.335 29.700 -1.147 0.000 1.172 153 E HN 0.009 nan 8.360 nan 0.000 0.404 154 P HA -0.215 nan 4.420 nan 0.000 0.216 154 P C 1.157 178.341 177.300 -0.194 0.000 1.150 154 P CA 1.687 64.674 63.100 -0.188 0.000 0.843 154 P CB 0.123 31.741 31.700 -0.138 0.000 0.787 155 R N -1.059 119.273 120.500 -0.279 0.000 2.237 155 R HA -0.110 4.230 4.340 0.000 0.000 0.219 155 R C 1.594 177.811 176.300 -0.138 0.000 1.080 155 R CA 1.346 57.323 56.100 -0.205 0.000 0.995 155 R CB -1.598 28.572 30.300 -0.217 0.000 0.875 155 R HN 0.361 nan 8.270 nan 0.000 0.462 156 H N 0.398 119.345 119.070 -0.204 0.000 2.567 156 H HA 0.082 4.638 4.556 0.000 0.000 0.276 156 H C 1.349 176.595 175.328 -0.135 0.000 1.016 156 H CA 0.393 56.315 56.048 -0.209 0.000 1.186 156 H CB 0.339 29.953 29.762 -0.248 0.000 1.351 156 H HN 0.301 nan 8.280 nan 0.000 0.605 157 S N 0.736 116.434 115.700 -0.003 0.000 2.419 157 S HA -0.123 4.347 4.470 0.000 0.000 0.233 157 S C 1.745 176.339 174.600 -0.010 0.000 1.016 157 S CA 0.908 59.101 58.200 -0.011 0.000 0.974 157 S CB -0.003 63.182 63.200 -0.025 0.000 0.786 157 S HN 0.471 nan 8.310 nan 0.000 0.492 158 K N 0.992 121.382 120.400 -0.018 0.000 2.442 158 K HA 0.055 4.375 4.320 0.000 0.000 0.198 158 K C 1.575 178.175 176.600 0.001 0.000 1.044 158 K CA 0.626 56.906 56.287 -0.011 0.000 0.948 158 K CB -0.343 32.145 32.500 -0.020 0.000 0.762 158 K HN 0.402 nan 8.250 nan 0.000 0.472 159 I N 1.418 121.982 120.570 -0.010 0.000 2.286 159 I HA -0.290 3.880 4.170 0.000 0.000 0.248 159 I C 1.328 177.463 176.117 0.030 0.000 1.115 159 I CA 1.189 62.513 61.300 0.039 0.000 1.392 159 I CB -0.331 37.682 38.000 0.021 0.000 1.065 159 I HN 0.143 nan 8.210 nan 0.000 0.418 160 D N 1.510 121.916 120.400 0.010 0.000 2.133 160 D HA -0.212 4.428 4.640 0.000 0.000 0.195 160 D C 2.435 178.731 176.300 -0.007 0.000 0.997 160 D CA 2.026 56.026 54.000 0.001 0.000 0.840 160 D CB -0.350 40.450 40.800 -0.000 0.000 0.947 160 D HN 0.341 nan 8.370 nan 0.000 0.452 161 K N 0.860 121.259 120.400 -0.001 0.000 2.147 161 K HA 0.086 4.406 4.320 0.000 0.000 0.205 161 K C 2.172 178.749 176.600 -0.040 0.000 1.049 161 K CA 1.573 57.859 56.287 -0.002 0.000 0.936 161 K CB -1.029 31.484 32.500 0.022 0.000 0.722 161 K HN 0.261 nan 8.250 nan 0.000 0.446 162 A N 0.688 123.454 122.820 -0.089 0.000 1.969 162 A HA -0.034 4.286 4.320 0.000 0.000 0.218 162 A C 2.448 179.889 177.584 -0.238 0.000 1.169 162 A CA 1.677 53.499 52.037 -0.357 0.000 0.635 162 A CB -0.329 18.340 19.000 -0.551 0.000 0.810 162 A HN 0.503 nan 8.150 nan 0.000 0.445 163 M N -0.557 118.982 119.600 -0.101 0.000 2.108 163 M HA -0.192 4.288 4.480 0.000 0.000 0.261 163 M C 2.483 178.768 176.300 -0.025 0.000 1.066 163 M CA 2.092 57.368 55.300 -0.040 0.000 1.107 163 M CB -1.393 31.198 32.600 -0.015 0.000 1.356 163 M HN 0.692 nan 8.290 nan 0.000 0.406 164 E N 0.132 120.315 120.200 -0.028 0.000 2.058 164 E HA -0.201 4.149 4.350 0.000 0.000 0.194 164 E C 2.066 178.654 176.600 -0.021 0.000 0.997 164 E CA 2.020 58.407 56.400 -0.022 0.000 0.801 164 E CB -1.492 28.200 29.700 -0.013 0.000 0.746 164 E HN 0.669 nan 8.360 nan 0.000 0.450 165 C N 0.053 119.354 119.300 0.001 0.000 2.398 165 C HA -0.091 4.369 4.460 0.000 0.000 0.276 165 C C 2.779 177.793 174.990 0.041 0.000 1.222 165 C CA 0.995 60.045 59.018 0.052 0.000 1.746 165 C CB -0.903 26.936 27.740 0.165 0.000 2.039 165 C HN 0.547 nan 8.230 nan 0.000 0.470 166 V N -0.177 119.803 119.914 0.109 0.000 2.407 166 V HA -0.262 3.858 4.120 0.000 0.000 0.248 166 V C 2.811 178.862 176.094 -0.072 0.000 1.055 166 V CA 2.821 65.243 62.300 0.203 0.000 1.049 166 V CB -1.380 30.606 31.823 0.272 0.000 0.662 166 V HN 0.887 nan 8.190 nan 0.000 0.455 167 W N 0.190 121.447 121.300 -0.072 0.000 2.402 167 W HA -0.045 4.615 4.660 0.000 0.000 0.286 167 W C 2.484 178.875 176.519 -0.213 0.000 1.221 167 W CA 1.449 58.724 57.345 -0.118 0.000 1.257 167 W CB -0.673 28.748 29.460 -0.065 0.000 1.120 167 W HN 0.418 nan 8.180 nan 0.000 0.551 168 K N -0.332 119.940 120.400 -0.213 0.000 2.469 168 K HA 0.370 4.690 4.320 0.000 0.000 0.201 168 K C 1.010 177.381 176.600 -0.381 0.000 1.028 168 K CA 0.708 56.859 56.287 -0.228 0.000 1.170 168 K CB -0.810 31.617 32.500 -0.121 0.000 0.874 168 K HN 0.504 nan 8.250 nan 0.000 0.507 169 Q N -2.011 117.332 119.800 -0.762 0.000 2.468 169 Q HA -0.183 4.157 4.340 0.000 0.000 0.256 169 Q C 0.284 175.894 176.000 -0.651 0.000 0.984 169 Q CA 1.678 56.664 55.803 -1.362 0.000 1.110 169 Q CB -2.304 25.951 28.738 -0.804 0.000 1.527 169 Q HN 0.864 nan 8.270 nan 0.000 0.535 170 K N -0.029 120.210 120.400 -0.270 0.000 2.123 170 K HA 0.728 5.048 4.320 0.000 0.000 0.259 170 K C -0.086 176.703 176.600 0.315 0.000 0.960 170 K CA -0.223 56.104 56.287 0.066 0.000 0.872 170 K CB 0.954 33.485 32.500 0.051 0.000 1.079 170 K HN 0.228 nan 8.250 nan 0.000 0.440 171 L N 0.560 121.961 121.223 0.297 0.000 2.472 171 L HA 0.753 5.093 4.340 0.000 0.000 0.256 171 L C -0.039 177.073 176.870 0.404 0.000 1.111 171 L CA -0.908 54.099 54.840 0.278 0.000 0.800 171 L CB 0.924 43.048 42.059 0.108 0.000 1.286 171 L HN 0.961 nan 8.230 nan 0.000 0.479 172 Y N -2.626 117.850 120.300 0.294 0.000 2.728 172 Y HA 0.493 5.043 4.550 0.000 0.000 0.330 172 Y C -0.895 175.141 175.900 0.226 0.000 1.234 172 Y CA -1.458 56.784 58.100 0.236 0.000 1.070 172 Y CB 0.467 39.035 38.460 0.179 0.000 1.300 172 Y HN 0.252 nan 8.280 nan 0.000 0.467 173 E N 3.761 124.128 120.200 0.278 0.000 2.180 173 E HA 0.256 4.606 4.350 0.000 0.000 0.283 173 E C -2.429 174.147 176.600 -0.040 0.000 1.061 173 E CA -1.743 54.694 56.400 0.062 0.000 0.861 173 E CB 0.950 30.733 29.700 0.137 0.000 1.056 173 E HN 0.423 nan 8.360 nan 0.000 0.407 174 P HA 0.097 nan 4.420 nan 0.000 0.274 174 P C -0.074 177.201 177.300 -0.041 0.000 1.237 174 P CA -0.422 62.367 63.100 -0.518 0.000 0.793 174 P CB 0.902 31.823 31.700 -1.298 0.000 0.977 175 V N 2.383 122.398 119.914 0.169 0.000 2.614 175 V HA 0.242 4.362 4.120 0.000 0.000 0.291 175 V C 0.849 177.107 176.094 0.272 0.000 1.049 175 V CA 0.069 62.514 62.300 0.241 0.000 1.038 175 V CB 0.959 32.975 31.823 0.321 0.000 0.980 175 V HN 0.506 nan 8.190 nan 0.000 0.481 176 V N 3.329 123.383 119.914 0.233 0.000 3.078 176 V HA 0.644 4.764 4.120 0.000 0.000 0.311 176 V C -0.574 175.608 176.094 0.148 0.000 1.138 176 V CA -1.049 61.374 62.300 0.205 0.000 1.007 176 V CB 2.168 34.046 31.823 0.092 0.000 1.045 176 V HN 0.605 nan 8.190 nan 0.000 0.432 177 I N 2.842 123.432 120.570 0.034 0.000 2.371 177 I HA 0.390 4.560 4.170 0.000 0.000 0.290 177 I C -2.051 174.029 176.117 -0.063 0.000 1.028 177 I CA -1.582 59.592 61.300 -0.210 0.000 1.345 177 I CB 1.358 39.118 38.000 -0.399 0.000 1.407 177 I HN 0.534 nan 8.210 nan 0.000 0.501 178 P HA -0.013 nan 4.420 nan 0.000 0.265 178 P C -0.404 176.905 177.300 0.014 0.000 1.187 178 P CA -0.182 62.933 63.100 0.026 0.000 0.766 178 P CB 0.336 32.072 31.700 0.059 0.000 0.820 179 V N 3.190 123.113 119.914 0.015 0.000 2.599 179 V HA 0.246 4.367 4.120 0.000 0.000 0.300 179 V C 1.613 177.746 176.094 0.065 0.000 1.034 179 V CA 2.063 64.354 62.300 -0.014 0.000 1.115 179 V CB -0.059 31.732 31.823 -0.054 0.000 0.934 179 V HN 1.049 nan 8.190 nan 0.000 0.485 180 G N 4.054 112.906 108.800 0.087 0.000 2.234 180 G HA2 -0.249 3.711 3.960 0.000 0.000 0.235 180 G HA3 -0.249 3.711 3.960 0.000 0.000 0.235 180 G C 0.412 175.410 174.900 0.165 0.000 0.997 180 G CA 0.275 45.502 45.100 0.211 0.000 0.623 180 G HN 0.710 nan 8.290 nan 0.000 0.514 181 K N 1.142 121.601 120.400 0.100 0.000 2.310 181 K HA 0.658 4.978 4.320 0.000 0.000 0.290 181 K C 0.120 176.762 176.600 0.070 0.000 1.077 181 K CA -0.311 56.015 56.287 0.065 0.000 0.922 181 K CB 0.008 32.515 32.500 0.011 0.000 1.057 181 K HN 0.349 nan 8.250 nan 0.000 0.479 182 L N 3.287 124.564 121.223 0.091 0.000 2.277 182 L HA 0.506 4.846 4.340 0.000 0.000 0.254 182 L C -0.508 176.390 176.870 0.046 0.000 1.044 182 L CA -1.337 53.583 54.840 0.133 0.000 0.842 182 L CB 0.890 43.116 42.059 0.278 0.000 1.422 182 L HN 0.403 nan 8.230 nan 0.000 0.422 183 F N 0.995 121.048 119.950 0.171 0.000 2.504 183 F HA 0.348 4.875 4.527 0.000 0.000 0.369 183 F C 0.394 176.472 175.800 0.464 0.000 1.082 183 F CA 0.171 58.318 58.000 0.244 0.000 1.216 183 F CB 0.466 39.589 39.000 0.205 0.000 1.108 183 F HN 0.175 nan 8.300 nan 0.000 0.554 184 R N 4.477 125.202 120.500 0.376 0.000 2.686 184 R HA 0.427 4.767 4.340 0.000 0.000 0.286 184 R C -2.634 173.324 176.300 -0.570 0.000 0.969 184 R CA -2.113 53.948 56.100 -0.066 0.000 0.898 184 R CB 1.611 31.885 30.300 -0.042 0.000 1.183 184 R HN 0.318 nan 8.270 nan 0.000 0.456 185 P HA -0.112 nan 4.420 nan 0.000 0.269 185 P C -0.742 176.288 177.300 -0.450 0.000 1.215 185 P CA -0.251 62.144 63.100 -1.175 0.000 0.780 185 P CB 0.536 31.582 31.700 -1.090 0.000 0.898 186 N N 1.458 120.001 118.700 -0.262 0.000 2.356 186 N HA -0.113 4.627 4.740 0.000 0.000 0.252 186 N C 1.588 177.032 175.510 -0.110 0.000 1.241 186 N CA 0.928 53.905 53.050 -0.123 0.000 0.861 186 N CB 0.605 39.057 38.487 -0.058 0.000 1.075 186 N HN 0.531 nan 8.380 nan 0.000 0.461 187 E N 3.986 124.140 120.200 -0.076 0.000 2.097 187 E HA -0.286 4.064 4.350 0.000 0.000 0.196 187 E C 2.227 178.798 176.600 -0.049 0.000 1.000 187 E CA 2.677 59.041 56.400 -0.060 0.000 0.804 187 E CB -0.990 28.686 29.700 -0.039 0.000 0.740 187 E HN 0.896 nan 8.360 nan 0.000 0.454 188 R N 0.400 120.878 120.500 -0.038 0.000 2.062 188 R HA -0.119 4.221 4.340 0.000 0.000 0.231 188 R C 2.499 178.781 176.300 -0.030 0.000 1.136 188 R CA 1.869 57.953 56.100 -0.027 0.000 0.948 188 R CB -1.215 29.075 30.300 -0.017 0.000 0.845 188 R HN 0.721 nan 8.270 nan 0.000 0.430 189 Q N 0.150 119.930 119.800 -0.034 0.000 2.096 189 Q HA -0.175 4.165 4.340 0.000 0.000 0.208 189 Q C 2.350 178.328 176.000 -0.037 0.000 0.993 189 Q CA 2.175 57.961 55.803 -0.029 0.000 0.862 189 Q CB -0.570 28.147 28.738 -0.035 0.000 0.915 189 Q HN 0.467 nan 8.270 nan 0.000 0.416 190 V N 0.843 120.721 119.914 -0.060 0.000 2.237 190 V HA -0.249 3.871 4.120 0.000 0.000 0.245 190 V C 2.189 178.258 176.094 -0.042 0.000 1.046 190 V CA 1.790 64.055 62.300 -0.058 0.000 1.007 190 V CB -1.084 30.692 31.823 -0.078 0.000 0.638 190 V HN 0.426 nan 8.190 nan 0.000 0.445 191 A N -0.477 122.320 122.820 -0.038 0.000 2.245 191 A HA -0.111 4.209 4.320 0.000 0.000 0.217 191 A C 1.899 179.468 177.584 -0.025 0.000 1.171 191 A CA 1.928 53.948 52.037 -0.029 0.000 0.688 191 A CB -0.723 18.262 19.000 -0.024 0.000 0.781 191 A HN 0.797 nan 8.150 nan 0.000 0.479 192 Q N -0.552 119.233 119.800 -0.025 0.000 2.182 192 Q HA 0.687 5.027 4.340 0.000 0.000 0.270 192 Q C 0.184 176.168 176.000 -0.026 0.000 0.861 192 Q CA -0.260 55.530 55.803 -0.021 0.000 1.098 192 Q CB -0.476 28.254 28.738 -0.013 0.000 1.188 192 Q HN 0.654 nan 8.270 nan 0.000 0.464 197 D N 0.346 120.794 120.400 0.081 0.000 2.792 197 D HA -0.180 4.460 4.640 0.000 0.000 0.231 197 D C 0.030 176.401 176.300 0.117 0.000 1.160 197 D CA 1.296 55.342 54.000 0.076 0.000 0.697 197 D CB -1.164 39.665 40.800 0.048 0.000 1.070 197 D HN 0.781 nan 8.370 nan 0.000 0.426 198 Y N 0.706 121.007 120.300 0.001 0.000 2.717 198 Y HA 0.062 4.612 4.550 0.000 0.000 0.330 198 Y C 1.132 177.032 175.900 0.001 0.000 1.217 198 Y CA -0.035 58.066 58.100 0.001 0.000 1.506 198 Y CB 0.458 38.919 38.460 0.001 0.000 1.268 198 Y HN 0.053 nan 8.280 nan 0.000 0.561 199 L N 5.499 126.465 121.223 -0.428 0.000 2.270 199 L HA 0.282 4.622 4.340 0.000 0.000 0.210 199 L C 1.267 177.823 176.870 -0.523 0.000 1.104 199 L CA 1.284 55.898 54.840 -0.375 0.000 0.804 199 L CB -0.870 41.038 42.059 -0.251 0.000 0.937 199 L HN 0.781 nan 8.230 nan 0.000 0.450 200 G N -0.438 107.693 108.800 -1.116 0.000 2.616 200 G HA2 0.081 4.041 3.960 0.000 0.000 0.268 200 G HA3 0.081 4.041 3.960 0.000 0.000 0.268 200 G C -0.592 174.161 174.900 -0.245 0.000 1.213 200 G CA -0.552 44.145 45.100 -0.672 0.000 0.926 200 G HN 0.202 nan 8.290 nan 0.000 0.523 201 K N 0.203 120.581 120.400 -0.036 0.000 2.448 201 K HA 0.335 4.656 4.320 0.000 0.000 0.278 201 K C 0.727 177.421 176.600 0.156 0.000 1.009 201 K CA -0.171 56.145 56.287 0.047 0.000 0.995 201 K CB 0.216 32.737 32.500 0.036 0.000 0.917 201 K HN 0.532 nan 8.250 nan 0.000 0.481 202 A N 4.369 127.265 122.820 0.126 0.000 2.566 202 A HA 0.082 4.402 4.320 0.000 0.000 0.245 202 A C 0.392 178.031 177.584 0.091 0.000 1.056 202 A CA 0.774 52.889 52.037 0.129 0.000 0.757 202 A CB -0.907 18.138 19.000 0.074 0.000 0.979 202 A HN 1.122 nan 8.150 nan 0.000 0.508 203 T N 0.000 114.595 114.554 0.069 0.000 3.816 203 T HA 0.000 4.350 4.350 0.000 0.000 0.228 203 T CA 0.000 62.115 62.100 0.024 0.000 1.349 203 T CB 0.000 68.872 68.868 0.006 0.000 0.612 203 T HN 0.000 nan 8.240 nan 0.000 0.658