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 2hnx_1_A DATA FIRST_RESID -4 DATA SEQUENCE RGSHMCDAFV GTWKLVSSEN FDDYMKEVGV GFATRKVAGM AKPNMIISVN DATA SEQUENCE GDVITIKSES TFKNTEISFI LGQEFDEVTA DDRKVKSTIT LDGGVLVHVQ DATA SEQUENCE KWDGKSTTIK RKREDDKLVV ECVMKGVTST RVYERA 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 R HA 0.000 nan 4.340 nan 0.000 0.208 -4 R C 0.000 176.313 176.300 0.022 0.000 0.893 -4 R CA 0.000 56.110 56.100 0.017 0.000 0.921 -4 R CB 0.000 30.306 30.300 0.011 0.000 0.687 -3 G N 0.942 109.759 108.800 0.028 0.000 2.543 -3 G HA2 0.395 4.356 3.960 0.002 0.000 0.290 -3 G HA3 0.395 4.356 3.960 0.002 0.000 0.290 -3 G C -0.204 174.725 174.900 0.048 0.000 1.310 -3 G CA -0.291 44.827 45.100 0.029 0.000 1.025 -3 G HN 0.024 nan 8.290 nan 0.000 0.502 -2 S N -0.105 115.621 115.700 0.043 0.000 2.552 -2 S HA 0.094 4.565 4.470 0.002 0.000 0.289 -2 S C 0.146 174.800 174.600 0.089 0.000 1.304 -2 S CA -0.109 58.128 58.200 0.063 0.000 1.063 -2 S CB 0.171 63.395 63.200 0.041 0.000 0.848 -2 S HN 0.544 nan 8.310 nan 0.000 0.499 -1 H N 3.117 122.200 119.070 0.022 0.000 2.502 -1 H HA 0.247 4.804 4.556 0.002 0.000 0.338 -1 H C 1.278 176.635 175.328 0.049 0.000 1.155 -1 H CA -0.718 55.348 56.048 0.030 0.000 1.237 -1 H CB 0.907 30.684 29.762 0.026 0.000 1.534 -1 H HN 0.694 nan 8.280 nan 0.000 0.523 0 M N 1.471 120.939 119.600 -0.220 0.000 2.117 0 M HA -0.099 4.382 4.480 0.002 0.000 0.262 0 M C 2.042 178.464 176.300 0.203 0.000 1.065 0 M CA 1.435 56.719 55.300 -0.027 0.000 1.114 0 M CB -0.689 31.853 32.600 -0.097 0.000 1.361 0 M HN 0.229 nan 8.290 nan 0.000 0.408 1 C N 1.713 121.299 119.300 0.477 0.000 2.511 1 C HA -0.019 4.442 4.460 0.002 0.000 0.277 1 C C 1.782 177.032 174.990 0.434 0.000 1.451 1 C CA 0.201 59.566 59.018 0.577 0.000 1.735 1 C CB -1.595 26.430 27.740 0.474 0.000 1.704 1 C HN 0.536 nan 8.230 nan 0.000 0.571 2 D N 1.610 122.188 120.400 0.295 0.000 2.221 2 D HA -0.099 4.542 4.640 0.002 0.000 0.204 2 D C 2.193 178.580 176.300 0.146 0.000 0.982 2 D CA 1.452 55.562 54.000 0.183 0.000 0.857 2 D CB -0.261 40.617 40.800 0.130 0.000 0.934 2 D HN 0.528 nan 8.370 nan 0.000 0.475 3 A N -0.347 122.520 122.820 0.079 0.000 2.121 3 A HA -0.110 4.211 4.320 0.002 0.000 0.218 3 A C 1.648 179.210 177.584 -0.036 0.000 1.154 3 A CA 0.673 52.686 52.037 -0.040 0.000 0.679 3 A CB -0.680 18.200 19.000 -0.200 0.000 0.795 3 A HN 0.159 nan 8.150 nan 0.000 0.458 4 F N -0.668 119.382 119.950 0.167 0.000 2.664 4 F HA 0.129 4.657 4.527 0.001 0.000 0.296 4 F C 0.950 176.962 175.800 0.354 0.000 1.125 4 F CA -0.004 58.102 58.000 0.178 0.000 1.444 4 F CB -0.108 38.924 39.000 0.054 0.000 1.114 4 F HN -0.162 nan 8.300 nan 0.000 0.576 5 V N 0.657 120.811 119.914 0.400 0.000 2.655 5 V HA 0.519 4.640 4.120 0.002 0.000 0.300 5 V C 0.653 176.888 176.094 0.235 0.000 1.044 5 V CA 0.609 63.075 62.300 0.278 0.000 1.095 5 V CB 0.264 32.171 31.823 0.140 0.000 0.952 5 V HN 0.476 nan 8.190 nan 0.000 0.485 6 G N 4.027 112.921 108.800 0.155 0.000 2.357 6 G HA2 0.168 4.129 3.960 0.002 0.000 0.289 6 G HA3 0.168 4.129 3.960 0.002 0.000 0.289 6 G C -0.732 174.077 174.900 -0.150 0.000 1.302 6 G CA -0.429 44.609 45.100 -0.105 0.000 0.936 6 G HN 0.636 nan 8.290 nan 0.000 0.513 7 T N 0.603 114.938 114.554 -0.364 0.000 2.779 7 T HA 0.639 4.990 4.350 0.002 0.000 0.280 7 T C -1.154 173.331 174.700 -0.359 0.000 0.987 7 T CA 0.106 62.086 62.100 -0.199 0.000 0.966 7 T CB 0.948 69.754 68.868 -0.104 0.000 0.933 7 T HN 0.488 nan 8.240 nan 0.000 0.442 8 W N 2.648 123.989 121.300 0.068 0.000 2.844 8 W HA 0.568 5.229 4.660 0.002 0.000 0.340 8 W C -0.215 176.444 176.519 0.233 0.000 1.093 8 W CA -1.069 56.356 57.345 0.134 0.000 1.212 8 W CB 1.454 30.972 29.460 0.097 0.000 1.422 8 W HN 0.485 nan 8.180 nan 0.000 0.515 9 K N 1.915 122.601 120.400 0.477 0.000 2.324 9 K HA 0.718 5.039 4.320 0.002 0.000 0.253 9 K C -1.213 175.457 176.600 0.118 0.000 0.932 9 K CA -1.114 55.355 56.287 0.304 0.000 0.799 9 K CB 2.283 34.864 32.500 0.134 0.000 1.154 9 K HN 0.484 nan 8.250 nan 0.000 0.425 10 L N 3.802 124.895 121.223 -0.217 0.000 2.462 10 L HA 0.003 4.344 4.340 0.002 0.000 0.272 10 L C 0.537 177.218 176.870 -0.316 0.000 1.166 10 L CA 0.398 54.807 54.840 -0.720 0.000 0.880 10 L CB 1.271 42.927 42.059 -0.672 0.000 1.142 10 L HN 0.735 nan 8.230 nan 0.000 0.473 11 V N 0.745 120.495 119.914 -0.274 0.000 3.572 11 V HA 0.469 4.590 4.120 0.002 0.000 0.260 11 V C 0.418 176.436 176.094 -0.126 0.000 1.324 11 V CA 0.706 62.925 62.300 -0.134 0.000 1.068 11 V CB -0.249 31.540 31.823 -0.057 0.000 0.837 11 V HN 0.843 nan 8.190 nan 0.000 0.450 12 S N -0.620 114.979 115.700 -0.167 0.000 2.550 12 S HA 0.757 5.228 4.470 0.002 0.000 0.270 12 S C -0.837 173.670 174.600 -0.155 0.000 1.145 12 S CA 0.135 58.260 58.200 -0.124 0.000 0.852 12 S CB 2.010 65.166 63.200 -0.074 0.000 1.119 12 S HN 0.797 nan 8.310 nan 0.000 0.465 13 S N 0.512 116.145 115.700 -0.112 0.000 2.548 13 S HA 0.651 5.122 4.470 0.002 0.000 0.276 13 S C -1.958 172.624 174.600 -0.030 0.000 1.129 13 S CA -0.550 57.587 58.200 -0.105 0.000 0.931 13 S CB 1.366 64.482 63.200 -0.139 0.000 1.068 13 S HN 0.792 nan 8.310 nan 0.000 0.480 14 E N 2.711 122.911 120.200 -0.000 0.000 2.263 14 E HA 0.493 4.844 4.350 0.002 0.000 0.268 14 E C -0.436 176.211 176.600 0.078 0.000 0.884 14 E CA -0.967 55.452 56.400 0.032 0.000 0.766 14 E CB 1.210 30.919 29.700 0.016 0.000 1.196 14 E HN 0.644 nan 8.360 nan 0.000 0.416 15 N N 1.130 119.886 118.700 0.093 0.000 2.800 15 N HA -0.221 4.520 4.740 0.002 0.000 0.250 15 N C 0.234 175.858 175.510 0.190 0.000 1.078 15 N CA 0.576 53.693 53.050 0.112 0.000 0.804 15 N CB -1.048 37.493 38.487 0.090 0.000 1.135 15 N HN 0.524 nan 8.380 nan 0.000 0.565 16 F N 1.741 121.709 119.950 0.031 0.000 2.186 16 F HA -0.080 4.448 4.527 0.001 0.000 0.299 16 F C 2.221 178.069 175.800 0.080 0.000 1.090 16 F CA 1.912 59.951 58.000 0.065 0.000 1.307 16 F CB -0.212 38.795 39.000 0.013 0.000 1.019 16 F HN 0.067 nan 8.300 nan 0.000 0.489 17 D N -0.121 120.280 120.400 0.002 0.000 2.097 17 D HA -0.203 4.438 4.640 0.002 0.000 0.195 17 D C 1.866 178.099 176.300 -0.112 0.000 0.989 17 D CA 1.867 55.793 54.000 -0.123 0.000 0.827 17 D CB -0.222 40.538 40.800 -0.066 0.000 0.966 17 D HN 0.287 nan 8.370 nan 0.000 0.456 18 D N -0.849 119.536 120.400 -0.024 0.000 2.117 18 D HA -0.205 4.436 4.640 0.002 0.000 0.197 18 D C 1.821 178.113 176.300 -0.015 0.000 0.987 18 D CA 0.824 54.819 54.000 -0.009 0.000 0.829 18 D CB -0.418 40.402 40.800 0.033 0.000 0.961 18 D HN 0.386 nan 8.370 nan 0.000 0.460 19 Y N 1.425 121.671 120.300 -0.090 0.000 2.145 19 Y HA -0.185 4.366 4.550 0.001 0.000 0.286 19 Y C 2.475 178.270 175.900 -0.176 0.000 1.145 19 Y CA 1.447 59.492 58.100 -0.092 0.000 1.148 19 Y CB -0.343 38.101 38.460 -0.027 0.000 0.981 19 Y HN -0.169 nan 8.280 nan 0.000 0.507 20 M N 0.106 119.450 119.600 -0.426 0.000 2.149 20 M HA -0.252 4.229 4.480 0.002 0.000 0.261 20 M C 2.103 178.204 176.300 -0.332 0.000 1.064 20 M CA 1.876 56.878 55.300 -0.497 0.000 1.102 20 M CB -0.322 31.960 32.600 -0.530 0.000 1.369 20 M HN 0.216 nan 8.290 nan 0.000 0.408 21 K N -0.080 120.181 120.400 -0.230 0.000 2.032 21 K HA -0.215 4.106 4.320 0.002 0.000 0.209 21 K C 1.924 178.443 176.600 -0.135 0.000 1.048 21 K CA 1.461 57.664 56.287 -0.140 0.000 0.927 21 K CB -0.182 32.267 32.500 -0.084 0.000 0.712 21 K HN 0.134 nan 8.250 nan 0.000 0.441 22 E N 0.720 120.818 120.200 -0.170 0.000 2.106 22 E HA -0.114 4.237 4.350 0.002 0.000 0.192 22 E C 1.762 178.277 176.600 -0.140 0.000 0.984 22 E CA 0.689 57.007 56.400 -0.136 0.000 0.806 22 E CB 0.032 29.660 29.700 -0.121 0.000 0.750 22 E HN -0.008 nan 8.360 nan 0.000 0.458 23 V N -0.838 118.919 119.914 -0.262 0.000 2.626 23 V HA -0.044 4.077 4.120 0.002 0.000 0.252 23 V C 1.635 177.752 176.094 0.039 0.000 1.067 23 V CA 1.455 63.685 62.300 -0.117 0.000 1.081 23 V CB -0.396 31.206 31.823 -0.369 0.000 0.686 23 V HN 0.564 nan 8.190 nan 0.000 0.468 24 G N -0.676 108.095 108.800 -0.048 0.000 2.154 24 G HA2 -0.184 3.777 3.960 0.002 0.000 0.186 24 G HA3 -0.184 3.777 3.960 0.002 0.000 0.186 24 G C 0.059 174.943 174.900 -0.025 0.000 1.000 24 G CA -0.086 45.014 45.100 0.000 0.000 0.664 24 G HN 0.358 nan 8.290 nan 0.000 0.513 25 V N 1.328 121.189 119.914 -0.089 0.000 2.585 25 V HA 0.509 4.630 4.120 0.002 0.000 0.296 25 V C 1.657 177.717 176.094 -0.056 0.000 1.035 25 V CA 0.467 62.712 62.300 -0.092 0.000 1.084 25 V CB 0.941 32.664 31.823 -0.167 0.000 0.953 25 V HN 0.733 nan 8.190 nan 0.000 0.483 26 G N 2.465 111.256 108.800 -0.014 0.000 2.636 26 G HA2 0.187 4.147 3.960 0.002 0.000 0.246 26 G HA3 0.187 4.147 3.960 0.002 0.000 0.246 26 G C 0.405 175.331 174.900 0.042 0.000 1.216 26 G CA -0.201 44.921 45.100 0.036 0.000 0.854 26 G HN 0.683 nan 8.290 nan 0.000 0.572 27 F N 1.864 121.795 119.950 -0.032 0.000 2.043 27 F HA -0.216 4.312 4.527 0.002 0.000 0.297 27 F C 2.693 178.473 175.800 -0.033 0.000 1.118 27 F CA 2.821 60.801 58.000 -0.034 0.000 1.202 27 F CB -0.247 38.740 39.000 -0.021 0.000 0.965 27 F HN 0.406 nan 8.300 nan 0.000 0.482 28 A N -0.755 122.157 122.820 0.154 0.000 1.877 28 A HA -0.164 4.157 4.320 0.002 0.000 0.216 28 A C 2.165 179.706 177.584 -0.072 0.000 1.186 28 A CA 2.248 54.322 52.037 0.062 0.000 0.620 28 A CB -1.458 17.637 19.000 0.158 0.000 0.822 28 A HN 0.473 nan 8.150 nan 0.000 0.443 29 T N -0.289 114.243 114.554 -0.038 0.000 2.720 29 T HA -0.153 4.198 4.350 0.002 0.000 0.268 29 T C 2.050 176.588 174.700 -0.271 0.000 1.037 29 T CA 1.512 63.558 62.100 -0.090 0.000 1.144 29 T CB -0.258 68.614 68.868 0.006 0.000 0.864 29 T HN 0.472 nan 8.240 nan 0.000 0.444 30 R N 0.752 121.090 120.500 -0.271 0.000 2.081 30 R HA -0.047 4.294 4.340 0.002 0.000 0.235 30 R C 2.535 178.628 176.300 -0.344 0.000 1.131 30 R CA 0.959 56.863 56.100 -0.326 0.000 0.960 30 R CB -0.097 30.014 30.300 -0.314 0.000 0.856 30 R HN 0.232 nan 8.270 nan 0.000 0.436 31 K N 0.327 120.480 120.400 -0.412 0.000 2.025 31 K HA -0.093 4.228 4.320 0.002 0.000 0.207 31 K C 2.236 178.699 176.600 -0.228 0.000 1.049 31 K CA 1.530 57.605 56.287 -0.352 0.000 0.933 31 K CB -0.593 31.650 32.500 -0.428 0.000 0.714 31 K HN 0.227 nan 8.250 nan 0.000 0.438 32 V N -1.325 118.454 119.914 -0.225 0.000 2.407 32 V HA 0.048 4.169 4.120 0.002 0.000 0.245 32 V C 2.322 178.216 176.094 -0.334 0.000 1.041 32 V CA 1.531 63.730 62.300 -0.169 0.000 1.040 32 V CB -1.087 30.724 31.823 -0.019 0.000 0.671 32 V HN 0.114 nan 8.190 nan 0.000 0.455 33 A N 1.401 123.825 122.820 -0.660 0.000 1.969 33 A HA 0.098 4.419 4.320 0.002 0.000 0.218 33 A C 2.321 179.795 177.584 -0.183 0.000 1.169 33 A CA 1.722 53.306 52.037 -0.755 0.000 0.635 33 A CB -1.368 17.107 19.000 -0.874 0.000 0.810 33 A HN 0.708 nan 8.150 nan 0.000 0.445 34 G N -1.343 107.387 108.800 -0.116 0.000 2.471 34 G HA2 -0.099 3.862 3.960 0.002 0.000 0.219 34 G HA3 -0.099 3.862 3.960 0.002 0.000 0.219 34 G C 1.371 176.276 174.900 0.009 0.000 1.125 34 G CA 0.907 46.035 45.100 0.047 0.000 0.775 34 G HN 0.355 nan 8.290 nan 0.000 0.548 35 M N 0.940 120.514 119.600 -0.043 0.000 2.492 35 M HA 0.253 4.734 4.480 0.002 0.000 0.262 35 M C 1.618 177.914 176.300 -0.007 0.000 1.090 35 M CA -0.167 55.119 55.300 -0.023 0.000 1.110 35 M CB -0.604 31.983 32.600 -0.022 0.000 1.407 35 M HN 0.198 nan 8.290 nan 0.000 0.470 36 A N 1.651 124.470 122.820 -0.001 0.000 2.445 36 A HA 0.211 4.532 4.320 0.002 0.000 0.242 36 A C 0.389 177.973 177.584 -0.000 0.000 1.075 36 A CA 0.094 52.151 52.037 0.033 0.000 0.777 36 A CB 0.298 19.352 19.000 0.090 0.000 1.013 36 A HN 0.197 nan 8.150 nan 0.000 0.493 37 K N 2.733 123.140 120.400 0.011 0.000 2.606 37 K HA 0.311 4.632 4.320 0.002 0.000 0.196 37 K C -2.839 173.777 176.600 0.025 0.000 1.048 37 K CA -1.441 54.833 56.287 -0.022 0.000 1.017 37 K CB 0.821 33.307 32.500 -0.024 0.000 1.413 37 K HN 0.454 nan 8.250 nan 0.000 0.568 38 P HA 0.155 nan 4.420 nan 0.000 0.272 38 P C -0.399 177.034 177.300 0.222 0.000 1.230 38 P CA -0.360 62.830 63.100 0.151 0.000 0.788 38 P CB 0.627 32.448 31.700 0.202 0.000 0.949 39 N N 0.980 119.800 118.700 0.201 0.000 2.473 39 N HA 0.417 5.158 4.740 0.002 0.000 0.291 39 N C -0.541 175.100 175.510 0.219 0.000 1.083 39 N CA -0.325 52.866 53.050 0.235 0.000 0.951 39 N CB 0.920 39.496 38.487 0.148 0.000 1.164 39 N HN 0.448 nan 8.380 nan 0.000 0.480 40 M N 2.408 122.146 119.600 0.230 0.000 2.243 40 M HA 0.502 4.983 4.480 0.002 0.000 0.324 40 M C -1.603 174.817 176.300 0.201 0.000 1.031 40 M CA -0.653 54.709 55.300 0.102 0.000 0.949 40 M CB 0.831 33.313 32.600 -0.198 0.000 1.615 40 M HN 0.366 nan 8.290 nan 0.000 0.430 41 I N 6.416 127.069 120.570 0.138 0.000 2.389 41 I HA 0.452 4.623 4.170 0.002 0.000 0.288 41 I C -0.878 175.310 176.117 0.119 0.000 0.999 41 I CA -0.116 61.266 61.300 0.135 0.000 1.129 41 I CB 1.609 39.650 38.000 0.069 0.000 1.288 41 I HN 0.621 nan 8.210 nan 0.000 0.444 42 I N 5.595 126.270 120.570 0.175 0.000 2.433 42 I HA 0.590 4.761 4.170 0.002 0.000 0.292 42 I C -0.243 175.924 176.117 0.083 0.000 1.001 42 I CA -0.267 61.109 61.300 0.126 0.000 1.119 42 I CB 1.912 40.028 38.000 0.193 0.000 1.289 42 I HN 0.670 nan 8.210 nan 0.000 0.438 43 S N 4.915 120.615 115.700 -0.001 0.000 2.588 43 S HA 0.835 5.306 4.470 0.002 0.000 0.275 43 S C -1.091 173.440 174.600 -0.115 0.000 1.130 43 S CA -0.742 57.436 58.200 -0.036 0.000 0.855 43 S CB 2.349 65.523 63.200 -0.043 0.000 1.116 43 S HN 0.260 nan 8.310 nan 0.000 0.472 44 V N 1.593 121.431 119.914 -0.127 0.000 2.709 44 V HA 0.629 4.750 4.120 0.002 0.000 0.308 44 V C -0.749 175.238 176.094 -0.179 0.000 1.062 44 V CA -0.654 61.513 62.300 -0.222 0.000 0.901 44 V CB 1.635 33.281 31.823 -0.295 0.000 1.003 44 V HN 1.049 nan 8.190 nan 0.000 0.425 45 N N 2.954 121.534 118.700 -0.200 0.000 2.581 45 N HA 0.536 5.277 4.740 0.002 0.000 0.279 45 N C 0.404 175.831 175.510 -0.138 0.000 1.124 45 N CA 0.478 53.445 53.050 -0.137 0.000 0.833 45 N CB 1.413 39.833 38.487 -0.113 0.000 1.338 45 N HN 1.058 nan 8.380 nan 0.000 0.533 46 G N 2.951 111.688 108.800 -0.105 0.000 2.565 46 G HA2 -0.355 3.606 3.960 0.002 0.000 0.295 46 G HA3 -0.355 3.606 3.960 0.002 0.000 0.295 46 G C 0.230 175.072 174.900 -0.098 0.000 1.165 46 G CA 0.602 45.661 45.100 -0.068 0.000 0.977 46 G HN 0.609 nan 8.290 nan 0.000 0.546 47 D N 0.477 120.830 120.400 -0.078 0.000 2.339 47 D HA 0.263 4.904 4.640 0.002 0.000 0.217 47 D C 0.917 177.115 176.300 -0.169 0.000 1.050 47 D CA 0.589 54.549 54.000 -0.067 0.000 0.856 47 D CB 0.480 41.270 40.800 -0.017 0.000 0.922 47 D HN 0.307 nan 8.370 nan 0.000 0.518 48 V N 2.284 122.062 119.914 -0.227 0.000 2.383 48 V HA 0.277 4.398 4.120 0.002 0.000 0.275 48 V C 0.435 176.264 176.094 -0.442 0.000 1.036 48 V CA -0.578 61.531 62.300 -0.318 0.000 0.889 48 V CB 1.568 33.248 31.823 -0.239 0.000 0.985 48 V HN -0.092 nan 8.190 nan 0.000 0.459 49 I N 4.084 124.226 120.570 -0.714 0.000 2.359 49 I HA 0.444 4.615 4.170 0.002 0.000 0.294 49 I C 0.248 175.876 176.117 -0.816 0.000 0.987 49 I CA -0.003 60.822 61.300 -0.792 0.000 1.225 49 I CB 1.809 39.200 38.000 -1.014 0.000 1.366 49 I HN 0.506 nan 8.210 nan 0.000 0.466 50 T N 6.991 121.295 114.554 -0.416 0.000 2.792 50 T HA 0.607 4.958 4.350 0.002 0.000 0.280 50 T C -0.260 174.382 174.700 -0.097 0.000 0.990 50 T CA -0.349 61.609 62.100 -0.237 0.000 0.960 50 T CB 1.153 69.927 68.868 -0.157 0.000 0.939 50 T HN 0.273 nan 8.240 nan 0.000 0.439 51 I N 3.526 124.099 120.570 0.005 0.000 2.410 51 I HA 0.391 4.562 4.170 0.002 0.000 0.286 51 I C -0.038 176.108 176.117 0.047 0.000 1.009 51 I CA -0.836 60.495 61.300 0.050 0.000 1.111 51 I CB 1.500 39.561 38.000 0.101 0.000 1.262 51 I HN 0.311 nan 8.210 nan 0.000 0.443 52 K N 3.905 124.328 120.400 0.039 0.000 2.159 52 K HA 0.526 4.847 4.320 0.002 0.000 0.266 52 K C -0.449 176.184 176.600 0.055 0.000 0.975 52 K CA -0.560 55.753 56.287 0.043 0.000 0.865 52 K CB 2.207 34.727 32.500 0.034 0.000 1.087 52 K HN 0.440 nan 8.250 nan 0.000 0.446 53 S N 2.429 118.168 115.700 0.065 0.000 2.530 53 S HA 0.210 4.681 4.470 0.002 0.000 0.322 53 S C -1.162 173.491 174.600 0.087 0.000 1.085 53 S CA -0.762 57.489 58.200 0.086 0.000 1.096 53 S CB 0.534 63.795 63.200 0.101 0.000 0.988 53 S HN 0.486 nan 8.310 nan 0.000 0.466 54 E N 2.612 122.869 120.200 0.095 0.000 2.158 54 E HA 0.584 4.935 4.350 0.002 0.000 0.271 54 E C -0.650 176.009 176.600 0.099 0.000 0.911 54 E CA -0.590 55.859 56.400 0.080 0.000 0.767 54 E CB 1.791 31.529 29.700 0.063 0.000 1.120 54 E HN 0.673 nan 8.360 nan 0.000 0.405 55 S N 0.143 115.901 115.700 0.098 0.000 2.656 55 S HA 0.241 4.712 4.470 0.002 0.000 0.273 55 S C 0.867 175.529 174.600 0.104 0.000 1.168 55 S CA -0.371 57.899 58.200 0.116 0.000 0.817 55 S CB 1.117 64.417 63.200 0.166 0.000 1.146 55 S HN 0.470 nan 8.310 nan 0.000 0.475 56 T N -1.048 113.575 114.554 0.115 0.000 2.962 56 T HA -0.015 4.336 4.350 0.002 0.000 0.270 56 T C 1.349 176.134 174.700 0.142 0.000 1.088 56 T CA 1.191 63.352 62.100 0.103 0.000 1.127 56 T CB -0.672 68.252 68.868 0.094 0.000 0.883 56 T HN 0.563 nan 8.240 nan 0.000 0.493 57 F N 1.913 121.883 119.950 0.034 0.000 2.118 57 F HA 0.433 4.961 4.527 0.001 0.000 0.293 57 F C 0.744 176.565 175.800 0.034 0.000 1.102 57 F CA 0.313 58.334 58.000 0.035 0.000 1.247 57 F CB 0.122 39.149 39.000 0.045 0.000 1.017 57 F HN 0.059 nan 8.300 nan 0.000 0.475 58 K N -0.241 120.068 120.400 -0.151 0.000 2.587 58 K HA 0.238 4.559 4.320 0.002 0.000 0.276 58 K C -1.814 174.758 176.600 -0.048 0.000 0.956 58 K CA -0.782 55.352 56.287 -0.255 0.000 0.857 58 K CB 1.119 33.326 32.500 -0.488 0.000 1.431 58 K HN -0.114 nan 8.250 nan 0.000 0.420 59 N N 1.790 120.461 118.700 -0.049 0.000 2.424 59 N HA 0.313 5.054 4.740 0.002 0.000 0.271 59 N C -1.110 174.401 175.510 0.001 0.000 0.985 59 N CA -0.305 52.745 53.050 -0.000 0.000 0.921 59 N CB 1.890 40.377 38.487 -0.000 0.000 1.149 59 N HN 0.690 nan 8.380 nan 0.000 0.492 60 T N -1.546 113.027 114.554 0.031 0.000 2.916 60 T HA 0.654 5.005 4.350 0.002 0.000 0.292 60 T C -0.608 174.120 174.700 0.046 0.000 1.055 60 T CA -0.862 61.261 62.100 0.038 0.000 1.009 60 T CB 2.738 71.643 68.868 0.060 0.000 1.118 60 T HN 0.438 nan 8.240 nan 0.000 0.497 61 E N 0.970 121.198 120.200 0.047 0.000 2.335 61 E HA 0.561 4.912 4.350 0.002 0.000 0.280 61 E C -1.481 175.151 176.600 0.053 0.000 0.918 61 E CA -1.069 55.356 56.400 0.042 0.000 0.765 61 E CB 1.898 31.608 29.700 0.017 0.000 1.218 61 E HN 0.873 nan 8.360 nan 0.000 0.425 62 I N -0.080 120.526 120.570 0.060 0.000 2.608 62 I HA 0.677 4.848 4.170 0.002 0.000 0.295 62 I C -0.867 175.241 176.117 -0.016 0.000 1.049 62 I CA -0.696 60.632 61.300 0.046 0.000 1.063 62 I CB 2.316 40.395 38.000 0.131 0.000 1.248 62 I HN 0.226 nan 8.210 nan 0.000 0.424 63 S N 4.971 120.588 115.700 -0.138 0.000 2.526 63 S HA 0.900 5.371 4.470 0.002 0.000 0.293 63 S C -0.865 173.519 174.600 -0.361 0.000 1.092 63 S CA -0.551 57.492 58.200 -0.260 0.000 0.980 63 S CB 1.631 64.701 63.200 -0.216 0.000 1.048 63 S HN 0.683 nan 8.310 nan 0.000 0.483 64 F N -0.350 119.325 119.950 -0.459 0.000 2.741 64 F HA 0.718 5.245 4.527 0.001 0.000 0.311 64 F C -1.832 173.821 175.800 -0.246 0.000 1.149 64 F CA -1.339 56.357 58.000 -0.508 0.000 0.930 64 F CB 0.692 39.180 39.000 -0.854 0.000 1.312 64 F HN 0.368 nan 8.300 nan 0.000 0.450 65 I N 2.861 123.460 120.570 0.049 0.000 2.441 65 I HA 0.363 4.534 4.170 0.002 0.000 0.295 65 I C -0.446 175.809 176.117 0.230 0.000 0.994 65 I CA -1.038 60.293 61.300 0.053 0.000 1.144 65 I CB 1.920 39.935 38.000 0.025 0.000 1.314 65 I HN 0.524 nan 8.210 nan 0.000 0.445 66 L N 5.526 126.873 121.223 0.206 0.000 2.540 66 L HA 0.097 4.438 4.340 0.002 0.000 0.276 66 L C 1.375 178.333 176.870 0.146 0.000 1.212 66 L CA 0.783 55.751 54.840 0.213 0.000 0.893 66 L CB -0.034 42.125 42.059 0.167 0.000 1.138 66 L HN 1.055 nan 8.230 nan 0.000 0.491 67 G N 2.124 111.002 108.800 0.129 0.000 2.179 67 G HA2 -0.252 3.709 3.960 0.002 0.000 0.260 67 G HA3 -0.252 3.709 3.960 0.002 0.000 0.260 67 G C 0.218 175.177 174.900 0.099 0.000 0.977 67 G CA -0.210 44.945 45.100 0.092 0.000 0.641 67 G HN 0.617 nan 8.290 nan 0.000 0.533 68 Q N 0.600 120.486 119.800 0.144 0.000 2.368 68 Q HA 0.447 4.788 4.340 0.002 0.000 0.263 68 Q C -0.069 176.064 176.000 0.221 0.000 1.009 68 Q CA -0.561 55.331 55.803 0.148 0.000 0.818 68 Q CB 1.889 30.707 28.738 0.133 0.000 1.239 68 Q HN 0.551 nan 8.270 nan 0.000 0.464 69 E N 2.987 123.272 120.200 0.143 0.000 2.442 69 E HA 0.136 4.487 4.350 0.002 0.000 0.262 69 E C -1.076 175.651 176.600 0.213 0.000 1.004 69 E CA 0.053 56.511 56.400 0.096 0.000 0.928 69 E CB 0.443 30.156 29.700 0.021 0.000 0.937 69 E HN 0.408 nan 8.360 nan 0.000 0.446 70 F N 0.834 120.796 119.950 0.019 0.000 2.643 70 F HA 0.457 4.984 4.527 0.001 0.000 0.314 70 F C -1.005 174.813 175.800 0.030 0.000 1.096 70 F CA -1.427 56.590 58.000 0.028 0.000 0.953 70 F CB 0.897 39.921 39.000 0.039 0.000 1.345 70 F HN 0.123 nan 8.300 nan 0.000 0.468 71 D N 1.596 122.113 120.400 0.195 0.000 2.264 71 D HA 0.232 4.873 4.640 0.002 0.000 0.250 71 D C -0.950 175.468 176.300 0.197 0.000 1.113 71 D CA 0.185 54.246 54.000 0.102 0.000 0.871 71 D CB 1.806 42.669 40.800 0.106 0.000 1.167 71 D HN 0.766 nan 8.370 nan 0.000 0.447 72 E N 1.305 121.549 120.200 0.073 0.000 2.256 72 E HA 0.369 4.720 4.350 0.002 0.000 0.268 72 E C -1.551 175.077 176.600 0.046 0.000 0.877 72 E CA -0.794 55.683 56.400 0.127 0.000 0.757 72 E CB 1.735 31.509 29.700 0.122 0.000 1.183 72 E HN 0.046 nan 8.360 nan 0.000 0.418 73 V N 4.388 124.335 119.914 0.054 0.000 2.333 73 V HA 0.221 4.342 4.120 0.002 0.000 0.274 73 V C 0.635 176.734 176.094 0.008 0.000 1.028 73 V CA -0.512 61.794 62.300 0.010 0.000 0.851 73 V CB 0.803 32.634 31.823 0.014 0.000 1.000 73 V HN 0.856 nan 8.190 nan 0.000 0.456 74 T N 2.494 117.026 114.554 -0.037 0.000 2.788 74 T HA 0.437 4.788 4.350 0.002 0.000 0.287 74 T C 1.503 176.214 174.700 0.018 0.000 1.007 74 T CA 0.115 62.202 62.100 -0.021 0.000 1.005 74 T CB 1.376 70.181 68.868 -0.105 0.000 1.012 74 T HN 0.710 nan 8.240 nan 0.000 0.530 75 A N 0.987 123.855 122.820 0.080 0.000 1.978 75 A HA -0.081 4.240 4.320 0.002 0.000 0.220 75 A C 1.899 179.606 177.584 0.204 0.000 1.170 75 A CA 1.614 53.743 52.037 0.153 0.000 0.636 75 A CB -0.864 18.321 19.000 0.308 0.000 0.810 75 A HN 0.977 nan 8.150 nan 0.000 0.448 76 D N -2.063 118.422 120.400 0.140 0.000 2.325 76 D HA 0.062 4.703 4.640 0.002 0.000 0.225 76 D C -0.200 176.111 176.300 0.020 0.000 1.096 76 D CA 0.649 54.713 54.000 0.108 0.000 0.844 76 D CB -0.262 40.549 40.800 0.018 0.000 0.925 76 D HN 0.274 nan 8.370 nan 0.000 0.513 77 D N 0.163 120.559 120.400 -0.007 0.000 3.017 77 D HA -0.153 4.488 4.640 0.002 0.000 0.220 77 D C -0.528 175.730 176.300 -0.070 0.000 1.141 77 D CA 0.326 54.309 54.000 -0.028 0.000 0.848 77 D CB -1.002 39.796 40.800 -0.004 0.000 1.102 77 D HN 0.317 nan 8.370 nan 0.000 0.427 78 R N 0.409 120.817 120.500 -0.153 0.000 2.490 78 R HA 0.368 4.709 4.340 0.002 0.000 0.280 78 R C 0.185 176.384 176.300 -0.169 0.000 1.077 78 R CA -0.130 55.817 56.100 -0.254 0.000 1.065 78 R CB 0.709 30.638 30.300 -0.618 0.000 1.003 78 R HN 0.038 nan 8.270 nan 0.000 0.470 79 K N 2.529 122.873 120.400 -0.093 0.000 2.292 79 K HA 0.247 4.568 4.320 0.002 0.000 0.270 79 K C -0.402 176.198 176.600 -0.001 0.000 1.062 79 K CA -0.578 55.692 56.287 -0.028 0.000 0.916 79 K CB 1.160 33.670 32.500 0.016 0.000 1.166 79 K HN 0.319 nan 8.250 nan 0.000 0.458 80 V N -0.953 118.942 119.914 -0.032 0.000 2.919 80 V HA 0.546 4.667 4.120 0.002 0.000 0.316 80 V C -0.783 175.297 176.094 -0.024 0.000 1.077 80 V CA -1.109 61.197 62.300 0.011 0.000 0.977 80 V CB 1.876 33.655 31.823 -0.072 0.000 1.039 80 V HN 0.449 nan 8.190 nan 0.000 0.441 81 K N 2.305 122.700 120.400 -0.009 0.000 2.240 81 K HA 0.624 4.945 4.320 0.002 0.000 0.271 81 K C -0.571 175.916 176.600 -0.189 0.000 1.018 81 K CA -0.027 56.202 56.287 -0.097 0.000 0.874 81 K CB 1.615 34.093 32.500 -0.038 0.000 1.098 81 K HN 0.856 nan 8.250 nan 0.000 0.458 82 S N 1.002 116.413 115.700 -0.481 0.000 2.503 82 S HA 0.577 5.047 4.470 0.002 0.000 0.301 82 S C -0.587 173.627 174.600 -0.644 0.000 1.087 82 S CA -0.585 57.242 58.200 -0.622 0.000 1.042 82 S CB 1.664 64.236 63.200 -1.047 0.000 1.043 82 S HN 0.457 nan 8.310 nan 0.000 0.489 83 T N 2.694 117.085 114.554 -0.271 0.000 2.921 83 T HA 0.557 4.908 4.350 0.002 0.000 0.297 83 T C -0.816 173.832 174.700 -0.086 0.000 1.013 83 T CA -0.386 61.647 62.100 -0.112 0.000 0.990 83 T CB 0.691 69.539 68.868 -0.034 0.000 1.023 83 T HN 0.440 nan 8.240 nan 0.000 0.447 84 I N 3.331 123.846 120.570 -0.093 0.000 2.436 84 I HA 0.542 4.713 4.170 0.002 0.000 0.289 84 I C 0.378 176.480 176.117 -0.025 0.000 1.010 84 I CA -0.742 60.444 61.300 -0.190 0.000 1.098 84 I CB 2.159 39.759 38.000 -0.666 0.000 1.266 84 I HN 0.723 nan 8.210 nan 0.000 0.434 85 T N 3.544 118.097 114.554 -0.002 0.000 2.907 85 T HA 0.659 5.010 4.350 0.002 0.000 0.290 85 T C -0.671 174.052 174.700 0.039 0.000 1.066 85 T CA -0.907 61.218 62.100 0.041 0.000 1.012 85 T CB 1.987 70.878 68.868 0.037 0.000 1.184 85 T HN 0.333 nan 8.240 nan 0.000 0.522 86 L N 1.546 122.804 121.223 0.058 0.000 2.287 86 L HA 0.516 4.857 4.340 0.002 0.000 0.287 86 L C -0.891 176.011 176.870 0.055 0.000 1.022 86 L CA -0.614 54.263 54.840 0.063 0.000 0.814 86 L CB 1.293 43.403 42.059 0.084 0.000 1.217 86 L HN 0.814 nan 8.230 nan 0.000 0.420 87 D N 3.279 123.712 120.400 0.055 0.000 2.453 87 D HA 0.352 4.993 4.640 0.002 0.000 0.238 87 D C 0.711 177.043 176.300 0.053 0.000 1.088 87 D CA -0.155 53.873 54.000 0.046 0.000 0.854 87 D CB 1.469 42.291 40.800 0.037 0.000 1.076 87 D HN 0.663 nan 8.370 nan 0.000 0.533 88 G N 3.024 111.852 108.800 0.046 0.000 2.396 88 G HA2 0.025 3.986 3.960 0.002 0.000 0.288 88 G HA3 0.025 3.986 3.960 0.002 0.000 0.288 88 G C 1.148 176.085 174.900 0.063 0.000 0.926 88 G CA 0.740 45.867 45.100 0.045 0.000 1.211 88 G HN 1.614 nan 8.290 nan 0.000 0.496 89 G N -2.946 105.908 108.800 0.090 0.000 2.225 89 G HA2 -0.084 3.877 3.960 0.002 0.000 0.254 89 G HA3 -0.084 3.877 3.960 0.002 0.000 0.254 89 G C 0.412 175.453 174.900 0.235 0.000 0.988 89 G CA 0.491 45.673 45.100 0.136 0.000 0.625 89 G HN 1.677 nan 8.290 nan 0.000 0.527 90 V N 2.049 122.067 119.914 0.172 0.000 2.394 90 V HA 0.568 4.689 4.120 0.002 0.000 0.282 90 V C 0.859 177.008 176.094 0.092 0.000 1.031 90 V CA -0.735 61.670 62.300 0.175 0.000 0.881 90 V CB 1.707 33.588 31.823 0.097 0.000 0.982 90 V HN 0.307 nan 8.190 nan 0.000 0.451 91 L N 5.385 126.603 121.223 -0.008 0.000 2.361 91 L HA 0.352 4.693 4.340 0.002 0.000 0.278 91 L C -0.401 176.437 176.870 -0.053 0.000 1.113 91 L CA -0.115 54.651 54.840 -0.124 0.000 0.849 91 L CB 1.145 42.982 42.059 -0.369 0.000 1.155 91 L HN 0.398 nan 8.230 nan 0.000 0.452 92 V N 3.586 123.488 119.914 -0.020 0.000 2.357 92 V HA 0.233 4.354 4.120 0.002 0.000 0.284 92 V C -0.297 175.815 176.094 0.031 0.000 1.018 92 V CA -0.558 61.749 62.300 0.012 0.000 0.841 92 V CB 1.233 33.068 31.823 0.021 0.000 0.991 92 V HN 0.661 nan 8.190 nan 0.000 0.437 93 H N 4.187 123.206 119.070 -0.085 0.000 2.638 93 H HA 0.682 5.239 4.556 0.002 0.000 0.317 93 H C -1.322 173.967 175.328 -0.065 0.000 1.006 93 H CA -0.715 55.267 56.048 -0.111 0.000 1.222 93 H CB 1.634 31.316 29.762 -0.133 0.000 1.419 93 H HN 0.485 nan 8.280 nan 0.000 0.489 94 V N 5.908 125.923 119.914 0.167 0.000 2.398 94 V HA 0.199 4.320 4.120 0.002 0.000 0.286 94 V C -0.301 175.832 176.094 0.064 0.000 1.026 94 V CA -0.652 61.690 62.300 0.069 0.000 0.868 94 V CB 1.548 33.396 31.823 0.042 0.000 0.982 94 V HN 0.824 nan 8.190 nan 0.000 0.443 95 Q N 4.200 124.022 119.800 0.037 0.000 2.322 95 Q HA 0.545 4.886 4.340 0.002 0.000 0.265 95 Q C -1.000 175.153 176.000 0.255 0.000 0.985 95 Q CA -0.858 54.987 55.803 0.069 0.000 0.849 95 Q CB 2.480 31.197 28.738 -0.035 0.000 1.274 95 Q HN 0.495 nan 8.270 nan 0.000 0.449 96 K N 2.545 123.082 120.400 0.227 0.000 2.292 96 K HA 0.537 4.857 4.320 0.002 0.000 0.257 96 K C -1.083 175.743 176.600 0.377 0.000 0.940 96 K CA -0.493 55.931 56.287 0.228 0.000 0.811 96 K CB 1.891 34.429 32.500 0.063 0.000 1.120 96 K HN 0.737 nan 8.250 nan 0.000 0.428 97 W N 0.445 121.719 121.300 -0.044 0.000 3.571 97 W HA 0.255 4.915 4.660 0.001 0.000 0.294 97 W C -0.651 175.848 176.519 -0.033 0.000 1.257 97 W CA -0.829 56.494 57.345 -0.037 0.000 1.206 97 W CB 0.619 30.058 29.460 -0.036 0.000 1.325 97 W HN 0.640 nan 8.180 nan 0.000 0.546 98 D N 2.448 122.775 120.400 -0.122 0.000 2.751 98 D HA -0.159 4.482 4.640 0.002 0.000 0.233 98 D C 1.400 177.512 176.300 -0.315 0.000 1.149 98 D CA 3.108 56.985 54.000 -0.204 0.000 0.682 98 D CB -1.101 39.596 40.800 -0.171 0.000 1.068 98 D HN 1.905 nan 8.370 nan 0.000 0.429 99 G N -0.566 108.075 108.800 -0.264 0.000 2.166 99 G HA2 -0.372 3.589 3.960 0.002 0.000 0.260 99 G HA3 -0.372 3.589 3.960 0.002 0.000 0.260 99 G C 0.409 175.101 174.900 -0.347 0.000 0.986 99 G CA 1.052 46.007 45.100 -0.241 0.000 0.683 99 G HN 0.622 nan 8.290 nan 0.000 0.527 100 K N -0.400 119.630 120.400 -0.615 0.000 2.238 100 K HA 0.766 5.087 4.320 0.002 0.000 0.239 100 K C -0.291 175.904 176.600 -0.675 0.000 0.987 100 K CA -0.329 55.489 56.287 -0.782 0.000 0.857 100 K CB 2.039 33.726 32.500 -1.356 0.000 1.154 100 K HN 0.181 nan 8.250 nan 0.000 0.439 101 S N 0.129 115.589 115.700 -0.401 0.000 2.536 101 S HA 0.488 4.959 4.470 0.002 0.000 0.271 101 S C -1.557 173.105 174.600 0.103 0.000 1.134 101 S CA -0.507 57.654 58.200 -0.065 0.000 0.897 101 S CB 1.835 65.008 63.200 -0.044 0.000 1.094 101 S HN 0.537 nan 8.310 nan 0.000 0.473 102 T N 2.050 116.762 114.554 0.263 0.000 2.900 102 T HA 0.725 5.076 4.350 0.002 0.000 0.303 102 T C -1.430 173.349 174.700 0.131 0.000 1.142 102 T CA -0.207 62.034 62.100 0.236 0.000 1.007 102 T CB 1.786 70.864 68.868 0.350 0.000 1.156 102 T HN 0.592 nan 8.240 nan 0.000 0.490 103 T N 3.682 118.298 114.554 0.103 0.000 2.848 103 T HA 0.641 4.992 4.350 0.002 0.000 0.285 103 T C -0.664 174.033 174.700 -0.005 0.000 0.995 103 T CA -0.427 61.694 62.100 0.035 0.000 0.970 103 T CB 0.662 69.553 68.868 0.039 0.000 0.976 103 T HN 0.497 nan 8.240 nan 0.000 0.441 104 I N 3.170 123.707 120.570 -0.055 0.000 2.389 104 I HA 0.408 4.579 4.170 0.002 0.000 0.288 104 I C -0.026 176.078 176.117 -0.021 0.000 0.999 104 I CA -0.767 60.488 61.300 -0.075 0.000 1.129 104 I CB 1.550 39.467 38.000 -0.138 0.000 1.288 104 I HN 0.284 nan 8.210 nan 0.000 0.444 105 K N 6.628 127.011 120.400 -0.028 0.000 2.182 105 K HA 0.663 4.984 4.320 0.002 0.000 0.262 105 K C -0.764 175.825 176.600 -0.020 0.000 0.957 105 K CA -0.848 55.433 56.287 -0.011 0.000 0.842 105 K CB 2.060 34.561 32.500 0.003 0.000 1.099 105 K HN 0.472 nan 8.250 nan 0.000 0.438 106 R N 2.485 122.973 120.500 -0.021 0.000 2.480 106 R HA 0.293 4.634 4.340 0.002 0.000 0.306 106 R C -0.892 175.512 176.300 0.174 0.000 0.958 106 R CA -0.815 55.280 56.100 -0.008 0.000 0.861 106 R CB 1.793 32.010 30.300 -0.137 0.000 1.171 106 R HN 0.635 nan 8.270 nan 0.000 0.445 107 K N 1.421 121.941 120.400 0.200 0.000 2.532 107 K HA 0.466 4.787 4.320 0.002 0.000 0.265 107 K C -0.817 175.790 176.600 0.011 0.000 0.948 107 K CA -1.169 55.253 56.287 0.224 0.000 0.842 107 K CB 1.818 34.382 32.500 0.106 0.000 1.392 107 K HN 0.150 nan 8.250 nan 0.000 0.436 108 R N 1.858 122.248 120.500 -0.184 0.000 2.298 108 R HA 0.222 4.563 4.340 0.002 0.000 0.310 108 R C -0.844 175.396 176.300 -0.101 0.000 1.068 108 R CA -0.109 55.851 56.100 -0.233 0.000 0.957 108 R CB 0.839 30.923 30.300 -0.360 0.000 1.003 108 R HN 0.746 nan 8.270 nan 0.000 0.454 109 E N 2.708 122.874 120.200 -0.058 0.000 2.283 109 E HA 0.156 4.507 4.350 0.002 0.000 0.258 109 E C -0.639 175.964 176.600 0.004 0.000 0.893 109 E CA -0.569 55.819 56.400 -0.020 0.000 0.798 109 E CB 1.341 31.035 29.700 -0.009 0.000 1.242 109 E HN 0.491 nan 8.360 nan 0.000 0.414 110 D N 1.615 122.019 120.400 0.007 0.000 3.452 110 D HA -0.232 4.409 4.640 0.002 0.000 0.164 110 D C 0.165 176.496 176.300 0.051 0.000 1.074 110 D CA 1.168 55.182 54.000 0.024 0.000 1.069 110 D CB -0.259 40.557 40.800 0.026 0.000 0.527 110 D HN 0.550 nan 8.370 nan 0.000 0.558 111 D N 1.309 121.756 120.400 0.078 0.000 2.328 111 D HA 0.052 4.693 4.640 0.002 0.000 0.221 111 D C 0.344 176.797 176.300 0.254 0.000 1.072 111 D CA 0.509 54.590 54.000 0.137 0.000 0.850 111 D CB 0.325 41.183 40.800 0.096 0.000 0.922 111 D HN 0.086 nan 8.370 nan 0.000 0.516 112 K N 0.583 121.088 120.400 0.175 0.000 2.139 112 K HA 0.449 4.770 4.320 0.002 0.000 0.243 112 K C -0.164 176.421 176.600 -0.024 0.000 0.983 112 K CA -0.773 55.618 56.287 0.174 0.000 0.890 112 K CB 2.285 34.841 32.500 0.093 0.000 1.090 112 K HN -0.001 nan 8.250 nan 0.000 0.445 113 L N 1.592 122.690 121.223 -0.209 0.000 2.298 113 L HA 0.337 4.678 4.340 0.002 0.000 0.284 113 L C -1.196 175.597 176.870 -0.127 0.000 1.013 113 L CA -0.859 53.714 54.840 -0.444 0.000 0.824 113 L CB 1.382 42.728 42.059 -1.188 0.000 1.221 113 L HN 0.180 nan 8.230 nan 0.000 0.418 114 V N 5.698 125.571 119.914 -0.068 0.000 2.398 114 V HA 0.405 4.526 4.120 0.002 0.000 0.286 114 V C -0.187 175.903 176.094 -0.007 0.000 1.026 114 V CA -0.557 61.741 62.300 -0.003 0.000 0.868 114 V CB 1.787 33.608 31.823 -0.004 0.000 0.982 114 V HN 0.480 nan 8.190 nan 0.000 0.443 115 V N 4.723 124.645 119.914 0.014 0.000 2.378 115 V HA 0.441 4.562 4.120 0.002 0.000 0.288 115 V C -0.175 175.893 176.094 -0.044 0.000 1.016 115 V CA -0.643 61.645 62.300 -0.021 0.000 0.840 115 V CB 1.531 33.350 31.823 -0.007 0.000 0.994 115 V HN 0.923 nan 8.190 nan 0.000 0.431 116 E N 3.515 123.681 120.200 -0.056 0.000 2.129 116 E HA 0.462 4.813 4.350 0.002 0.000 0.268 116 E C -1.218 175.307 176.600 -0.126 0.000 0.900 116 E CA -0.474 55.882 56.400 -0.072 0.000 0.755 116 E CB 1.605 31.283 29.700 -0.035 0.000 1.117 116 E HN 0.674 nan 8.360 nan 0.000 0.410 117 C N 3.394 122.550 119.300 -0.240 0.000 2.281 117 C HA 0.544 5.005 4.460 0.002 0.000 0.325 117 C C 0.052 174.853 174.990 -0.316 0.000 1.282 117 C CA -0.806 57.934 59.018 -0.462 0.000 1.640 117 C CB 0.101 27.175 27.740 -1.111 0.000 2.288 117 C HN 0.458 nan 8.230 nan 0.000 0.507 118 V N 4.752 124.659 119.914 -0.011 0.000 2.487 118 V HA 0.647 4.768 4.120 0.002 0.000 0.298 118 V C -0.330 175.956 176.094 0.320 0.000 1.028 118 V CA -0.309 62.086 62.300 0.159 0.000 0.860 118 V CB 1.678 33.548 31.823 0.078 0.000 0.991 118 V HN 0.883 nan 8.190 nan 0.000 0.427 119 M N 5.561 125.350 119.600 0.315 0.000 2.090 119 M HA 0.536 5.017 4.480 0.002 0.000 0.277 119 M C -0.142 176.214 176.300 0.092 0.000 0.935 119 M CA -0.034 55.376 55.300 0.183 0.000 0.966 119 M CB 0.714 33.350 32.600 0.059 0.000 1.635 119 M HN 0.670 nan 8.290 nan 0.000 0.446 120 K N 2.175 122.608 120.400 0.056 0.000 1.673 120 K HA -0.265 4.056 4.320 0.002 0.000 0.127 120 K C 0.861 177.485 176.600 0.040 0.000 1.035 120 K CA 2.017 58.321 56.287 0.028 0.000 0.314 120 K CB -1.678 30.824 32.500 0.003 0.000 0.670 120 K HN 0.956 nan 8.250 nan 0.000 0.842 121 G N 0.446 109.265 108.800 0.031 0.000 2.920 121 G HA2 0.262 4.223 3.960 0.002 0.000 0.208 121 G HA3 0.262 4.223 3.960 0.002 0.000 0.208 121 G C -0.183 174.747 174.900 0.050 0.000 1.159 121 G CA 0.402 45.522 45.100 0.033 0.000 0.784 121 G HN 0.133 nan 8.290 nan 0.000 0.535 122 V N 1.081 121.041 119.914 0.076 0.000 2.398 122 V HA 0.476 4.597 4.120 0.002 0.000 0.286 122 V C -0.251 175.936 176.094 0.155 0.000 1.026 122 V CA -0.464 61.898 62.300 0.104 0.000 0.868 122 V CB 1.605 33.491 31.823 0.105 0.000 0.982 122 V HN 0.055 nan 8.190 nan 0.000 0.443 123 T N 3.345 117.966 114.554 0.112 0.000 2.829 123 T HA 0.490 4.841 4.350 0.002 0.000 0.280 123 T C -0.287 174.454 174.700 0.069 0.000 0.999 123 T CA -0.419 61.728 62.100 0.078 0.000 0.983 123 T CB 1.631 70.523 68.868 0.040 0.000 0.968 123 T HN 0.660 nan 8.240 nan 0.000 0.446 124 S N 1.952 117.657 115.700 0.009 0.000 2.482 124 S HA 0.656 5.127 4.470 0.002 0.000 0.303 124 S C -0.619 173.961 174.600 -0.033 0.000 1.091 124 S CA -0.546 57.673 58.200 0.032 0.000 1.057 124 S CB 0.906 64.188 63.200 0.137 0.000 1.031 124 S HN 0.628 nan 8.310 nan 0.000 0.485 125 T N 4.986 119.531 114.554 -0.015 0.000 2.779 125 T HA 0.525 4.875 4.350 0.002 0.000 0.280 125 T C -0.566 174.098 174.700 -0.060 0.000 0.987 125 T CA -0.574 61.504 62.100 -0.036 0.000 0.966 125 T CB 0.828 69.685 68.868 -0.018 0.000 0.933 125 T HN 0.597 nan 8.240 nan 0.000 0.442 126 R N 1.885 122.342 120.500 -0.073 0.000 2.480 126 R HA 0.668 5.009 4.340 0.002 0.000 0.306 126 R C -1.234 175.044 176.300 -0.038 0.000 0.958 126 R CA -0.709 55.323 56.100 -0.114 0.000 0.861 126 R CB 1.990 32.186 30.300 -0.173 0.000 1.171 126 R HN 0.369 nan 8.270 nan 0.000 0.445 127 V N 4.229 124.075 119.914 -0.113 0.000 2.417 127 V HA 0.408 4.529 4.120 0.002 0.000 0.291 127 V C -0.975 175.053 176.094 -0.110 0.000 1.024 127 V CA -0.724 61.556 62.300 -0.034 0.000 0.861 127 V CB 1.150 32.956 31.823 -0.028 0.000 0.985 127 V HN 0.593 nan 8.190 nan 0.000 0.436 128 Y N 2.860 123.154 120.300 -0.009 0.000 2.429 128 Y HA 0.595 5.146 4.550 0.002 0.000 0.342 128 Y C 0.429 176.467 175.900 0.231 0.000 1.004 128 Y CA -0.875 57.280 58.100 0.091 0.000 1.075 128 Y CB 1.805 40.308 38.460 0.071 0.000 1.214 128 Y HN 0.776 nan 8.280 nan 0.000 0.455 129 E N 1.775 122.230 120.200 0.426 0.000 2.281 129 E HA 0.570 4.921 4.350 0.002 0.000 0.262 129 E C -0.967 175.854 176.600 0.368 0.000 0.933 129 E CA -1.282 55.362 56.400 0.406 0.000 0.809 129 E CB 1.314 31.123 29.700 0.183 0.000 1.242 129 E HN 0.446 nan 8.360 nan 0.000 0.418 130 R N 0.736 121.280 120.500 0.073 0.000 2.522 130 R HA 0.229 4.569 4.340 0.002 0.000 0.284 130 R C 0.090 176.312 176.300 -0.130 0.000 1.032 130 R CA 0.278 56.194 56.100 -0.307 0.000 1.049 130 R CB 0.678 30.736 30.300 -0.404 0.000 0.956 130 R HN 0.654 nan 8.270 nan 0.000 0.422 131 A N 0.000 122.730 122.820 -0.151 0.000 2.254 131 A HA 0.000 4.321 4.320 0.002 0.000 0.244 131 A CA 0.000 52.002 52.037 -0.058 0.000 0.836 131 A CB 0.000 18.986 19.000 -0.024 0.000 0.831 131 A HN 0.000 nan 8.150 nan 0.000 0.486