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 3ise_1_I DATA FIRST_RESID 3 DATA SEQUENCE GDKKVIQHLN KILGNELIAI NQYFLHSRMW NDWGLKRLGA HEYHESIDEM DATA SEQUENCE KHADKLIERI LFLEGLPNLQ DLGKLLIGEN TQEMLQCDLN LELKATKDLR DATA SEQUENCE EAIVHCEQVH DYVSRDLLKD ILESEEEHID YLETQLGLIQ KVGLENYLQS DATA SEQUENCE HMHE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.879 174.900 -0.036 0.000 0.946 3 G CA 0.000 45.053 45.100 -0.079 0.000 0.502 4 D N 1.066 121.460 120.400 -0.010 0.000 2.648 4 D HA -0.060 4.580 4.640 -0.000 0.000 0.229 4 D C 1.327 177.645 176.300 0.030 0.000 1.119 4 D CA 0.357 54.371 54.000 0.023 0.000 0.850 4 D CB 1.033 41.868 40.800 0.058 0.000 1.169 4 D HN 0.493 nan 8.370 nan 0.000 0.489 5 K N 3.225 123.636 120.400 0.018 0.000 2.097 5 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 5 K C 1.719 178.300 176.600 -0.032 0.000 1.049 5 K CA 1.118 57.399 56.287 -0.010 0.000 0.933 5 K CB 0.230 32.718 32.500 -0.020 0.000 0.717 5 K HN 0.301 nan 8.250 nan 0.000 0.442 6 K N -0.339 120.045 120.400 -0.026 0.000 2.137 6 K HA -0.004 4.316 4.320 -0.000 0.000 0.202 6 K C 1.878 178.411 176.600 -0.112 0.000 1.052 6 K CA 0.583 56.758 56.287 -0.186 0.000 0.961 6 K CB 0.215 32.461 32.500 -0.423 0.000 0.741 6 K HN -0.080 nan 8.250 nan 0.000 0.452 7 V N 2.078 122.064 119.914 0.121 0.000 2.252 7 V HA -0.315 3.805 4.120 -0.000 0.000 0.249 7 V C 2.124 178.293 176.094 0.124 0.000 1.056 7 V CA 1.878 64.309 62.300 0.219 0.000 1.022 7 V CB -0.386 31.546 31.823 0.182 0.000 0.641 7 V HN 0.317 nan 8.190 nan 0.000 0.445 8 I N -0.776 119.828 120.570 0.056 0.000 2.361 8 I HA -0.304 3.866 4.170 -0.000 0.000 0.251 8 I C 2.584 178.700 176.117 -0.001 0.000 1.133 8 I CA 1.528 62.844 61.300 0.027 0.000 1.413 8 I CB -0.349 37.653 38.000 0.004 0.000 1.073 8 I HN 0.391 nan 8.210 nan 0.000 0.424 9 Q N -0.208 119.559 119.800 -0.055 0.000 2.167 9 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 9 Q C 2.244 178.178 176.000 -0.111 0.000 0.970 9 Q CA 1.167 56.900 55.803 -0.117 0.000 0.855 9 Q CB 0.102 28.709 28.738 -0.218 0.000 0.911 9 Q HN 0.508 nan 8.270 nan 0.000 0.438 10 H N -0.315 118.719 119.070 -0.059 0.000 2.363 10 H HA -0.045 4.511 4.556 -0.000 0.000 0.301 10 H C 2.038 177.357 175.328 -0.015 0.000 1.074 10 H CA 1.212 57.235 56.048 -0.041 0.000 1.354 10 H CB 0.012 29.751 29.762 -0.038 0.000 1.397 10 H HN 0.258 nan 8.280 nan 0.000 0.516 11 L N 0.470 121.772 121.223 0.131 0.000 2.017 11 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 11 L C 2.344 179.243 176.870 0.048 0.000 1.073 11 L CA 1.008 55.894 54.840 0.077 0.000 0.745 11 L CB -0.479 41.620 42.059 0.065 0.000 0.894 11 L HN 0.246 nan 8.230 nan 0.000 0.432 12 N N 0.293 119.011 118.700 0.029 0.000 2.205 12 N HA -0.220 4.520 4.740 -0.000 0.000 0.186 12 N C 1.844 177.359 175.510 0.009 0.000 1.015 12 N CA 1.274 54.330 53.050 0.010 0.000 0.862 12 N CB -0.025 38.457 38.487 -0.009 0.000 0.986 12 N HN 0.371 nan 8.380 nan 0.000 0.429 13 K N 0.804 121.214 120.400 0.017 0.000 2.062 13 K HA -0.022 4.298 4.320 -0.000 0.000 0.205 13 K C 1.925 178.544 176.600 0.032 0.000 1.051 13 K CA 0.613 56.911 56.287 0.019 0.000 0.941 13 K CB 0.115 32.631 32.500 0.028 0.000 0.719 13 K HN -0.038 nan 8.250 nan 0.000 0.440 14 I N 1.798 122.397 120.570 0.049 0.000 2.226 14 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 14 I C 2.398 178.532 176.117 0.027 0.000 1.100 14 I CA 0.859 62.181 61.300 0.038 0.000 1.374 14 I CB -1.206 36.815 38.000 0.034 0.000 1.057 14 I HN 0.275 nan 8.210 nan 0.000 0.413 15 L N 1.707 122.945 121.223 0.026 0.000 2.079 15 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 15 L C 2.351 179.224 176.870 0.005 0.000 1.081 15 L CA 2.227 57.078 54.840 0.019 0.000 0.752 15 L CB -1.206 40.863 42.059 0.017 0.000 0.896 15 L HN 0.216 nan 8.230 nan 0.000 0.433 16 G N -1.102 107.698 108.800 0.001 0.000 2.403 16 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.216 16 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.216 16 G C 1.410 176.301 174.900 -0.015 0.000 1.154 16 G CA 0.646 45.740 45.100 -0.010 0.000 0.784 16 G HN 0.450 nan 8.290 nan 0.000 0.538 17 N N 0.953 119.650 118.700 -0.004 0.000 2.120 17 N HA -0.075 4.665 4.740 -0.000 0.000 0.188 17 N C 2.125 177.621 175.510 -0.025 0.000 1.024 17 N CA 0.999 54.045 53.050 -0.007 0.000 0.852 17 N CB -0.236 38.260 38.487 0.015 0.000 1.003 17 N HN 0.274 nan 8.380 nan 0.000 0.424 18 E N 0.991 121.189 120.200 -0.004 0.000 2.077 18 E HA -0.078 4.272 4.350 -0.000 0.000 0.193 18 E C 2.258 178.825 176.600 -0.055 0.000 0.989 18 E CA 0.468 56.865 56.400 -0.004 0.000 0.800 18 E CB -0.380 29.351 29.700 0.052 0.000 0.746 18 E HN 0.388 nan 8.360 nan 0.000 0.452 19 L N 0.526 121.721 121.223 -0.046 0.000 2.127 19 L HA -0.167 4.173 4.340 -0.000 0.000 0.211 19 L C 2.481 179.296 176.870 -0.091 0.000 1.089 19 L CA 0.831 55.633 54.840 -0.063 0.000 0.757 19 L CB -0.425 41.606 42.059 -0.047 0.000 0.899 19 L HN 0.085 nan 8.230 nan 0.000 0.434 20 I N -0.363 120.149 120.570 -0.097 0.000 2.286 20 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 20 I C 2.804 178.793 176.117 -0.213 0.000 1.104 20 I CA 0.946 62.175 61.300 -0.118 0.000 1.397 20 I CB -0.445 37.502 38.000 -0.088 0.000 1.072 20 I HN 0.174 nan 8.210 nan 0.000 0.417 21 A N 1.367 124.007 122.820 -0.299 0.000 1.877 21 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 21 A C 2.310 179.521 177.584 -0.622 0.000 1.186 21 A CA 1.446 53.067 52.037 -0.693 0.000 0.620 21 A CB -0.833 17.821 19.000 -0.577 0.000 0.822 21 A HN 0.337 nan 8.150 nan 0.000 0.443 22 I N 0.071 120.479 120.570 -0.270 0.000 2.118 22 I HA -0.335 3.835 4.170 -0.000 0.000 0.241 22 I C 2.172 178.273 176.117 -0.027 0.000 1.070 22 I CA 1.870 63.106 61.300 -0.106 0.000 1.327 22 I CB -0.573 37.376 38.000 -0.085 0.000 1.034 22 I HN 0.334 nan 8.210 nan 0.000 0.405 23 N N 0.258 118.913 118.700 -0.075 0.000 2.216 23 N HA -0.207 4.533 4.740 -0.000 0.000 0.183 23 N C 1.735 177.244 175.510 -0.002 0.000 1.017 23 N CA 0.920 53.953 53.050 -0.028 0.000 0.861 23 N CB -0.313 38.134 38.487 -0.067 0.000 0.986 23 N HN 0.429 nan 8.380 nan 0.000 0.428 24 Q N -0.555 119.183 119.800 -0.103 0.000 2.046 24 Q HA -0.140 4.200 4.340 -0.000 0.000 0.200 24 Q C 1.155 177.147 176.000 -0.013 0.000 0.975 24 Q CA 1.158 56.858 55.803 -0.172 0.000 0.836 24 Q CB -0.114 28.504 28.738 -0.200 0.000 0.896 24 Q HN 0.349 nan 8.270 nan 0.000 0.428 25 Y N -0.500 119.810 120.300 0.015 0.000 2.274 25 Y HA -0.172 4.378 4.550 -0.000 0.000 0.290 25 Y C 1.952 177.944 175.900 0.153 0.000 1.145 25 Y CA 0.523 58.710 58.100 0.144 0.000 1.203 25 Y CB -0.843 37.716 38.460 0.166 0.000 0.984 25 Y HN 0.231 nan 8.280 nan 0.000 0.533 26 F N -0.412 119.635 119.950 0.162 0.000 2.128 26 F HA -0.123 4.404 4.527 -0.000 0.000 0.295 26 F C 2.241 178.087 175.800 0.077 0.000 1.100 26 F CA 0.714 58.784 58.000 0.116 0.000 1.260 26 F CB -0.446 38.587 39.000 0.055 0.000 1.009 26 F HN -0.001 nan 8.300 nan 0.000 0.476 27 L N 0.226 121.584 121.223 0.225 0.000 2.012 27 L HA -0.249 4.090 4.340 -0.000 0.000 0.210 27 L C 2.306 179.169 176.870 -0.011 0.000 1.073 27 L CA 2.125 57.014 54.840 0.080 0.000 0.748 27 L CB -1.355 40.706 42.059 0.004 0.000 0.891 27 L HN 0.256 nan 8.230 nan 0.000 0.431 28 H N -1.759 117.259 119.070 -0.087 0.000 2.352 28 H HA -0.182 4.374 4.556 -0.000 0.000 0.299 28 H C 2.448 177.625 175.328 -0.253 0.000 1.097 28 H CA 1.214 57.080 56.048 -0.304 0.000 1.311 28 H CB 0.044 29.684 29.762 -0.202 0.000 1.377 28 H HN 0.472 nan 8.280 nan 0.000 0.504 29 S N 0.187 115.952 115.700 0.108 0.000 2.359 29 S HA -0.178 4.292 4.470 -0.000 0.000 0.224 29 S C 2.154 176.739 174.600 -0.024 0.000 1.035 29 S CA 1.266 59.542 58.200 0.127 0.000 1.018 29 S CB 0.029 63.196 63.200 -0.054 0.000 0.876 29 S HN 0.219 nan 8.310 nan 0.000 0.448 30 R N 0.620 121.016 120.500 -0.174 0.000 2.148 30 R HA 0.258 4.598 4.340 -0.000 0.000 0.223 30 R C 2.303 178.469 176.300 -0.222 0.000 1.088 30 R CA 1.137 57.133 56.100 -0.174 0.000 0.985 30 R CB -0.634 29.586 30.300 -0.132 0.000 0.880 30 R HN 0.515 nan 8.270 nan 0.000 0.451 31 M N -1.696 117.695 119.600 -0.348 0.000 2.099 31 M HA -0.169 4.311 4.480 -0.000 0.000 0.262 31 M C 1.471 177.327 176.300 -0.739 0.000 1.067 31 M CA 1.333 56.200 55.300 -0.722 0.000 1.124 31 M CB -0.282 31.777 32.600 -0.902 0.000 1.353 31 M HN 0.159 nan 8.290 nan 0.000 0.410 32 W N 1.335 122.435 121.300 -0.333 0.000 2.358 32 W HA -0.123 4.537 4.660 -0.000 0.000 0.303 32 W C 1.997 178.485 176.519 -0.052 0.000 1.208 32 W CA 1.290 58.585 57.345 -0.084 0.000 1.274 32 W CB -1.401 28.076 29.460 0.028 0.000 1.138 32 W HN 0.419 nan 8.180 nan 0.000 0.515 33 N N 0.127 118.895 118.700 0.114 0.000 2.120 33 N HA -0.213 4.527 4.740 -0.000 0.000 0.188 33 N C 1.301 176.829 175.510 0.030 0.000 1.024 33 N CA 1.650 54.734 53.050 0.056 0.000 0.852 33 N CB -0.478 38.001 38.487 -0.013 0.000 1.003 33 N HN -0.018 nan 8.380 nan 0.000 0.424 34 D N -0.001 120.358 120.400 -0.069 0.000 2.144 34 D HA -0.156 4.484 4.640 -0.000 0.000 0.199 34 D C 1.153 177.502 176.300 0.082 0.000 0.984 34 D CA 0.939 54.899 54.000 -0.066 0.000 0.834 34 D CB 0.024 40.696 40.800 -0.212 0.000 0.955 34 D HN 0.304 nan 8.370 nan 0.000 0.465 35 W N 0.040 121.393 121.300 0.088 0.000 2.800 35 W HA 0.347 5.007 4.660 -0.000 0.000 0.249 35 W C 1.657 178.226 176.519 0.083 0.000 1.294 35 W CA 1.091 58.490 57.345 0.090 0.000 1.402 35 W CB -0.526 29.010 29.460 0.127 0.000 1.126 35 W HN 0.250 nan 8.180 nan 0.000 0.652 36 G N 0.215 109.179 108.800 0.274 0.000 2.144 36 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.218 36 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.218 36 G C 0.020 175.004 174.900 0.141 0.000 0.988 36 G CA -0.297 44.905 45.100 0.171 0.000 0.659 36 G HN 0.155 nan 8.290 nan 0.000 0.522 37 L N 0.500 121.848 121.223 0.209 0.000 2.512 37 L HA 0.378 4.718 4.340 -0.000 0.000 0.247 37 L C 1.672 178.588 176.870 0.078 0.000 1.204 37 L CA -0.402 54.511 54.840 0.121 0.000 1.153 37 L CB 0.511 42.664 42.059 0.157 0.000 1.415 37 L HN 0.080 nan 8.230 nan 0.000 0.406 38 K N 0.285 120.721 120.400 0.060 0.000 2.366 38 K HA -0.030 4.290 4.320 -0.000 0.000 0.198 38 K C 2.058 178.686 176.600 0.047 0.000 1.044 38 K CA 0.540 56.863 56.287 0.061 0.000 0.973 38 K CB 0.180 32.716 32.500 0.061 0.000 0.767 38 K HN 0.368 nan 8.250 nan 0.000 0.475 39 R N 0.793 121.310 120.500 0.027 0.000 2.075 39 R HA 0.005 4.345 4.340 -0.000 0.000 0.226 39 R C 2.064 178.394 176.300 0.050 0.000 1.114 39 R CA 0.811 56.939 56.100 0.046 0.000 0.972 39 R CB -0.085 30.222 30.300 0.012 0.000 0.869 39 R HN 0.115 nan 8.270 nan 0.000 0.437 40 L N -0.385 120.781 121.223 -0.096 0.000 2.042 40 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 40 L C 2.543 179.367 176.870 -0.077 0.000 1.076 40 L CA 1.518 56.140 54.840 -0.364 0.000 0.749 40 L CB -0.769 40.595 42.059 -1.159 0.000 0.893 40 L HN 0.407 nan 8.230 nan 0.000 0.432 41 G N -0.458 108.393 108.800 0.085 0.000 2.469 41 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.219 41 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.219 41 G C 1.723 176.713 174.900 0.149 0.000 1.150 41 G CA 0.949 46.175 45.100 0.210 0.000 0.763 41 G HN 0.494 nan 8.290 nan 0.000 0.561 42 A N -0.046 122.846 122.820 0.120 0.000 1.897 42 A HA 0.036 4.356 4.320 -0.000 0.000 0.215 42 A C 2.042 179.789 177.584 0.271 0.000 1.181 42 A CA 1.861 53.988 52.037 0.149 0.000 0.620 42 A CB -0.711 18.376 19.000 0.146 0.000 0.821 42 A HN 0.527 nan 8.150 nan 0.000 0.443 43 H N -0.512 118.634 119.070 0.127 0.000 2.293 43 H HA -0.159 4.397 4.556 -0.000 0.000 0.300 43 H C 2.108 177.464 175.328 0.048 0.000 1.082 43 H CA 2.144 58.227 56.048 0.058 0.000 1.308 43 H CB -0.009 29.695 29.762 -0.097 0.000 1.375 43 H HN 0.466 nan 8.280 nan 0.000 0.495 44 E N -0.384 119.980 120.200 0.273 0.000 2.118 44 E HA -0.247 4.103 4.350 -0.000 0.000 0.195 44 E C 1.996 178.683 176.600 0.146 0.000 0.992 44 E CA 1.446 58.006 56.400 0.267 0.000 0.804 44 E CB -0.570 29.445 29.700 0.525 0.000 0.741 44 E HN 0.673 nan 8.360 nan 0.000 0.458 45 Y N -0.256 120.023 120.300 -0.036 0.000 2.224 45 Y HA -0.213 4.337 4.550 -0.000 0.000 0.289 45 Y C 1.857 177.636 175.900 -0.201 0.000 1.146 45 Y CA 2.365 60.363 58.100 -0.171 0.000 1.182 45 Y CB -0.347 37.943 38.460 -0.285 0.000 0.983 45 Y HN 0.236 nan 8.280 nan 0.000 0.524 46 H N -0.509 118.486 119.070 -0.125 0.000 2.428 46 H HA -0.082 4.474 4.556 -0.000 0.000 0.296 46 H C 2.063 177.213 175.328 -0.295 0.000 1.062 46 H CA 1.296 57.182 56.048 -0.269 0.000 1.350 46 H CB 0.123 29.729 29.762 -0.261 0.000 1.403 46 H HN 0.265 nan 8.280 nan 0.000 0.533 47 E N 0.171 120.258 120.200 -0.188 0.000 2.085 47 E HA -0.182 4.167 4.350 -0.000 0.000 0.194 47 E C 2.399 179.008 176.600 0.015 0.000 0.994 47 E CA 1.052 57.330 56.400 -0.204 0.000 0.801 47 E CB -0.423 29.058 29.700 -0.365 0.000 0.743 47 E HN 0.296 nan 8.360 nan 0.000 0.453 48 S N 0.377 116.120 115.700 0.073 0.000 2.348 48 S HA -0.124 4.346 4.470 -0.000 0.000 0.221 48 S C 2.023 176.596 174.600 -0.045 0.000 1.033 48 S CA 0.894 59.175 58.200 0.135 0.000 1.010 48 S CB -0.124 63.209 63.200 0.222 0.000 0.891 48 S HN 0.101 nan 8.310 nan 0.000 0.442 49 I N 1.835 122.274 120.570 -0.220 0.000 2.151 49 I HA -0.212 3.958 4.170 -0.000 0.000 0.243 49 I C 2.280 178.283 176.117 -0.190 0.000 1.080 49 I CA 1.911 63.063 61.300 -0.247 0.000 1.339 49 I CB -1.771 36.010 38.000 -0.366 0.000 1.039 49 I HN 0.381 nan 8.210 nan 0.000 0.409 50 D N 0.589 120.870 120.400 -0.198 0.000 2.133 50 D HA -0.205 4.435 4.640 -0.000 0.000 0.195 50 D C 2.138 178.167 176.300 -0.450 0.000 0.997 50 D CA 1.249 55.080 54.000 -0.283 0.000 0.840 50 D CB 0.149 40.810 40.800 -0.233 0.000 0.947 50 D HN 0.281 nan 8.370 nan 0.000 0.452 51 E N -0.277 119.790 120.200 -0.220 0.000 2.106 51 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 51 E C 2.206 178.750 176.600 -0.093 0.000 0.984 51 E CA 0.648 56.985 56.400 -0.106 0.000 0.806 51 E CB -0.298 29.414 29.700 0.020 0.000 0.750 51 E HN 0.506 nan 8.360 nan 0.000 0.458 52 M N 0.473 120.011 119.600 -0.103 0.000 2.279 52 M HA -0.150 4.330 4.480 -0.000 0.000 0.264 52 M C 1.983 178.241 176.300 -0.071 0.000 1.062 52 M CA 1.390 56.643 55.300 -0.078 0.000 1.099 52 M CB -0.196 32.353 32.600 -0.085 0.000 1.394 52 M HN -0.053 nan 8.290 nan 0.000 0.426 53 K N -1.023 119.303 120.400 -0.124 0.000 2.243 53 K HA -0.030 4.290 4.320 -0.000 0.000 0.201 53 K C 1.569 178.175 176.600 0.009 0.000 1.051 53 K CA 0.807 57.047 56.287 -0.079 0.000 0.970 53 K CB -0.133 32.301 32.500 -0.110 0.000 0.755 53 K HN 0.516 nan 8.250 nan 0.000 0.465 54 H N 0.397 119.467 119.070 0.000 0.000 2.299 54 H HA -0.068 4.488 4.556 -0.000 0.000 0.302 54 H C 2.249 177.580 175.328 0.005 0.000 1.078 54 H CA 0.830 56.883 56.048 0.008 0.000 1.323 54 H CB 0.015 29.788 29.762 0.018 0.000 1.381 54 H HN 0.235 nan 8.280 nan 0.000 0.498 55 A N 1.050 123.943 122.820 0.122 0.000 1.927 55 A HA -0.306 4.014 4.320 -0.000 0.000 0.220 55 A C 2.027 179.636 177.584 0.043 0.000 1.185 55 A CA 2.234 54.305 52.037 0.058 0.000 0.639 55 A CB -0.533 18.478 19.000 0.019 0.000 0.820 55 A HN 0.430 nan 8.150 nan 0.000 0.451 56 D N -0.744 119.678 120.400 0.036 0.000 2.117 56 D HA -0.114 4.526 4.640 -0.000 0.000 0.198 56 D C 1.868 178.190 176.300 0.037 0.000 0.982 56 D CA 1.161 55.176 54.000 0.025 0.000 0.828 56 D CB -0.072 40.735 40.800 0.012 0.000 0.967 56 D HN 0.199 nan 8.370 nan 0.000 0.464 57 K N 0.076 120.509 120.400 0.055 0.000 2.148 57 K HA 0.002 4.322 4.320 -0.000 0.000 0.204 57 K C 2.321 178.952 176.600 0.050 0.000 1.050 57 K CA 0.235 56.554 56.287 0.052 0.000 0.942 57 K CB -0.374 32.167 32.500 0.067 0.000 0.724 57 K HN 0.311 nan 8.250 nan 0.000 0.446 58 L N 0.335 121.591 121.223 0.054 0.000 2.056 58 L HA -0.085 4.255 4.340 -0.000 0.000 0.207 58 L C 2.334 179.233 176.870 0.048 0.000 1.078 58 L CA 0.875 55.745 54.840 0.050 0.000 0.749 58 L CB -0.358 41.729 42.059 0.046 0.000 0.901 58 L HN 0.054 nan 8.230 nan 0.000 0.433 59 I N -0.278 120.317 120.570 0.041 0.000 2.286 59 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 59 I C 2.406 178.552 176.117 0.047 0.000 1.115 59 I CA 1.288 62.610 61.300 0.036 0.000 1.392 59 I CB -0.252 37.763 38.000 0.025 0.000 1.065 59 I HN 0.309 nan 8.210 nan 0.000 0.418 60 E N 0.360 120.589 120.200 0.049 0.000 2.072 60 E HA -0.242 4.108 4.350 -0.000 0.000 0.191 60 E C 2.197 178.857 176.600 0.099 0.000 0.985 60 E CA 0.818 57.254 56.400 0.059 0.000 0.801 60 E CB -0.110 29.610 29.700 0.034 0.000 0.750 60 E HN 0.251 nan 8.360 nan 0.000 0.452 61 R N 1.547 122.104 120.500 0.095 0.000 2.066 61 R HA -0.081 4.259 4.340 -0.000 0.000 0.232 61 R C 2.123 178.520 176.300 0.162 0.000 1.131 61 R CA 1.154 57.340 56.100 0.145 0.000 0.955 61 R CB -0.606 29.756 30.300 0.105 0.000 0.851 61 R HN 0.127 nan 8.270 nan 0.000 0.432 62 I N 0.205 120.834 120.570 0.098 0.000 2.091 62 I HA -0.330 3.840 4.170 -0.000 0.000 0.239 62 I C 1.845 178.000 176.117 0.064 0.000 1.061 62 I CA 1.172 62.512 61.300 0.067 0.000 1.317 62 I CB -0.441 37.586 38.000 0.044 0.000 1.031 62 I HN 0.181 nan 8.210 nan 0.000 0.401 63 L N 0.010 121.278 121.223 0.075 0.000 2.127 63 L HA -0.236 4.104 4.340 -0.000 0.000 0.211 63 L C 2.280 179.215 176.870 0.108 0.000 1.089 63 L CA 1.807 56.690 54.840 0.070 0.000 0.757 63 L CB -1.291 40.810 42.059 0.069 0.000 0.899 63 L HN 0.254 nan 8.230 nan 0.000 0.434 64 F N -0.227 119.728 119.950 0.009 0.000 2.206 64 F HA -0.098 4.429 4.527 -0.000 0.000 0.298 64 F C 1.834 177.640 175.800 0.009 0.000 1.090 64 F CA 1.064 59.070 58.000 0.009 0.000 1.323 64 F CB -0.239 38.767 39.000 0.012 0.000 1.028 64 F HN -0.033 nan 8.300 nan 0.000 0.492 65 L N 0.820 121.955 121.223 -0.146 0.000 2.693 65 L HA 0.011 4.351 4.340 -0.000 0.000 0.242 65 L C 0.641 177.418 176.870 -0.155 0.000 1.157 65 L CA 0.629 55.330 54.840 -0.231 0.000 0.929 65 L CB -1.198 40.825 42.059 -0.060 0.000 1.103 65 L HN 0.257 nan 8.230 nan 0.000 0.430 66 E N -0.413 119.709 120.200 -0.130 0.000 2.883 66 E HA -0.198 4.152 4.350 -0.000 0.000 0.271 66 E C 0.860 177.431 176.600 -0.049 0.000 1.049 66 E CA 0.395 56.745 56.400 -0.084 0.000 0.817 66 E CB -0.870 28.764 29.700 -0.109 0.000 1.407 66 E HN 0.699 nan 8.360 nan 0.000 0.434 67 G N -0.425 108.356 108.800 -0.032 0.000 2.568 67 G HA2 0.665 4.625 3.960 -0.000 0.000 0.293 67 G HA3 0.665 4.625 3.960 -0.000 0.000 0.293 67 G C -0.462 174.432 174.900 -0.009 0.000 1.347 67 G CA -0.776 44.312 45.100 -0.019 0.000 1.039 67 G HN 0.060 nan 8.290 nan 0.000 0.523 68 L N 1.175 122.393 121.223 -0.009 0.000 2.316 68 L HA 0.317 4.656 4.340 -0.000 0.000 0.280 68 L C -2.337 174.531 176.870 -0.003 0.000 1.006 68 L CA -1.654 53.182 54.840 -0.006 0.000 0.836 68 L CB 2.281 44.334 42.059 -0.010 0.000 1.221 68 L HN 0.255 nan 8.230 nan 0.000 0.418 69 P HA 0.047 nan 4.420 nan 0.000 0.271 69 P C -0.728 176.570 177.300 -0.003 0.000 1.220 69 P CA -0.192 62.910 63.100 0.004 0.000 0.768 69 P CB 0.472 32.178 31.700 0.009 0.000 0.848 70 N N 3.303 122.000 118.700 -0.006 0.000 2.500 70 N HA 0.135 4.875 4.740 -0.000 0.000 0.236 70 N C -0.087 175.415 175.510 -0.013 0.000 1.022 70 N CA -0.125 52.919 53.050 -0.011 0.000 0.935 70 N CB -0.064 38.414 38.487 -0.015 0.000 1.147 70 N HN 0.142 nan 8.380 nan 0.000 0.512 71 L N 2.485 123.700 121.223 -0.015 0.000 2.640 71 L HA 0.252 4.592 4.340 -0.000 0.000 0.230 71 L C 1.920 178.777 176.870 -0.022 0.000 1.123 71 L CA 0.307 55.136 54.840 -0.019 0.000 0.900 71 L CB 0.034 42.081 42.059 -0.020 0.000 1.146 71 L HN 0.496 nan 8.230 nan 0.000 0.484 72 Q N -0.035 119.753 119.800 -0.020 0.000 2.212 72 Q HA 0.005 4.345 4.340 -0.000 0.000 0.199 72 Q C -0.066 175.921 176.000 -0.022 0.000 0.950 72 Q CA 0.927 56.717 55.803 -0.021 0.000 0.863 72 Q CB 0.283 29.010 28.738 -0.019 0.000 0.944 72 Q HN 0.273 nan 8.270 nan 0.000 0.465 73 D N 0.784 121.171 120.400 -0.022 0.000 2.295 73 D HA 0.213 4.853 4.640 -0.000 0.000 0.248 73 D C -0.926 175.359 176.300 -0.025 0.000 1.154 73 D CA -0.171 53.816 54.000 -0.022 0.000 0.857 73 D CB 1.176 41.964 40.800 -0.021 0.000 1.117 73 D HN 0.123 nan 8.370 nan 0.000 0.468 74 L N 2.805 124.012 121.223 -0.026 0.000 2.316 74 L HA 0.473 4.813 4.340 -0.000 0.000 0.280 74 L C 0.754 177.607 176.870 -0.028 0.000 1.006 74 L CA -0.331 54.490 54.840 -0.030 0.000 0.836 74 L CB 1.313 43.351 42.059 -0.035 0.000 1.221 74 L HN 0.401 nan 8.230 nan 0.000 0.418 75 G N 3.028 111.811 108.800 -0.028 0.000 2.504 75 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.291 75 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.291 75 G C -0.570 174.315 174.900 -0.025 0.000 1.345 75 G CA -0.404 44.682 45.100 -0.023 0.000 1.090 75 G HN 0.699 nan 8.290 nan 0.000 0.591 76 K N -0.452 119.936 120.400 -0.019 0.000 2.264 76 K HA 0.379 4.699 4.320 -0.000 0.000 0.277 76 K C -0.520 176.069 176.600 -0.019 0.000 1.067 76 K CA -0.547 55.731 56.287 -0.015 0.000 0.900 76 K CB 0.478 32.975 32.500 -0.005 0.000 1.124 76 K HN 0.084 nan 8.250 nan 0.000 0.469 77 L N 5.514 126.721 121.223 -0.027 0.000 2.410 77 L HA 0.210 4.550 4.340 -0.000 0.000 0.273 77 L C -0.203 176.657 176.870 -0.016 0.000 1.144 77 L CA 0.381 55.197 54.840 -0.040 0.000 0.863 77 L CB 0.344 42.368 42.059 -0.057 0.000 1.140 77 L HN 0.597 nan 8.230 nan 0.000 0.463 78 L N 5.526 126.748 121.223 -0.003 0.000 2.315 78 L HA 0.343 4.683 4.340 -0.000 0.000 0.278 78 L C -0.464 176.453 176.870 0.077 0.000 1.088 78 L CA -0.338 54.530 54.840 0.047 0.000 0.899 78 L CB 0.195 42.302 42.059 0.080 0.000 1.277 78 L HN 0.357 nan 8.230 nan 0.000 0.431 79 I N 2.403 123.019 120.570 0.077 0.000 2.312 79 I HA 0.339 4.509 4.170 -0.000 0.000 0.290 79 I C 1.041 177.279 176.117 0.202 0.000 1.008 79 I CA -0.101 61.292 61.300 0.155 0.000 1.226 79 I CB 1.122 39.159 38.000 0.062 0.000 1.371 79 I HN 0.413 nan 8.210 nan 0.000 0.468 80 G N 5.326 114.299 108.800 0.288 0.000 2.588 80 G HA2 0.422 4.382 3.960 -0.000 0.000 0.281 80 G HA3 0.422 4.382 3.960 -0.000 0.000 0.281 80 G C 0.308 175.268 174.900 0.101 0.000 1.236 80 G CA -0.283 44.886 45.100 0.114 0.000 0.969 80 G HN 0.744 nan 8.290 nan 0.000 0.504 81 E N -1.226 119.034 120.200 0.100 0.000 2.812 81 E HA 0.177 4.527 4.350 -0.000 0.000 0.211 81 E C -0.391 176.311 176.600 0.170 0.000 0.986 81 E CA -0.543 55.959 56.400 0.169 0.000 1.119 81 E CB 0.115 29.890 29.700 0.124 0.000 1.046 81 E HN 0.493 nan 8.360 nan 0.000 0.474 82 N N -1.421 117.352 118.700 0.122 0.000 2.961 82 N HA 0.066 4.806 4.740 -0.000 0.000 0.245 82 N C 0.238 175.833 175.510 0.141 0.000 1.404 82 N CA -0.510 52.568 53.050 0.047 0.000 0.880 82 N CB 0.921 39.373 38.487 -0.057 0.000 1.461 82 N HN -0.228 nan 8.380 nan 0.000 0.510 83 T N -0.274 114.436 114.554 0.259 0.000 2.685 83 T HA -0.272 4.078 4.350 -0.000 0.000 0.268 83 T C 1.358 176.195 174.700 0.228 0.000 1.034 83 T CA 2.254 64.628 62.100 0.457 0.000 1.149 83 T CB -0.331 68.802 68.868 0.442 0.000 0.860 83 T HN 0.666 nan 8.240 nan 0.000 0.449 84 Q N 0.608 120.461 119.800 0.090 0.000 2.046 84 Q HA -0.111 4.229 4.340 -0.000 0.000 0.200 84 Q C 2.241 178.253 176.000 0.021 0.000 0.975 84 Q CA 1.510 57.322 55.803 0.014 0.000 0.836 84 Q CB -0.042 28.683 28.738 -0.022 0.000 0.896 84 Q HN 0.590 nan 8.270 nan 0.000 0.428 85 E N -0.378 119.839 120.200 0.028 0.000 2.110 85 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 85 E C 1.975 178.589 176.600 0.024 0.000 0.988 85 E CA 1.407 57.823 56.400 0.028 0.000 0.804 85 E CB -0.031 29.690 29.700 0.034 0.000 0.745 85 E HN 0.444 nan 8.360 nan 0.000 0.458 86 M N 0.211 119.789 119.600 -0.036 0.000 2.099 86 M HA -0.163 4.317 4.480 -0.000 0.000 0.262 86 M C 2.235 178.537 176.300 0.002 0.000 1.067 86 M CA 1.308 56.459 55.300 -0.249 0.000 1.124 86 M CB -0.216 31.948 32.600 -0.728 0.000 1.353 86 M HN 0.092 nan 8.290 nan 0.000 0.410 87 L N -0.364 120.926 121.223 0.111 0.000 2.012 87 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 87 L C 2.720 179.621 176.870 0.052 0.000 1.073 87 L CA 1.304 56.205 54.840 0.102 0.000 0.748 87 L CB -0.706 41.361 42.059 0.013 0.000 0.891 87 L HN 0.300 nan 8.230 nan 0.000 0.431 88 Q N -0.379 119.441 119.800 0.033 0.000 2.061 88 Q HA -0.206 4.134 4.340 -0.000 0.000 0.204 88 Q C 2.350 178.394 176.000 0.073 0.000 0.984 88 Q CA 2.238 58.059 55.803 0.030 0.000 0.846 88 Q CB -0.622 28.127 28.738 0.019 0.000 0.902 88 Q HN 0.519 nan 8.270 nan 0.000 0.421 89 C N 0.695 120.067 119.300 0.119 0.000 2.413 89 C HA -0.140 4.320 4.460 -0.000 0.000 0.276 89 C C 2.112 177.238 174.990 0.227 0.000 1.236 89 C CA 0.935 60.059 59.018 0.177 0.000 1.735 89 C CB -1.042 26.856 27.740 0.264 0.000 2.031 89 C HN 0.577 nan 8.230 nan 0.000 0.474 90 D N 0.517 121.087 120.400 0.283 0.000 2.149 90 D HA -0.110 4.530 4.640 -0.000 0.000 0.198 90 D C 1.864 178.251 176.300 0.144 0.000 0.990 90 D CA 0.858 55.048 54.000 0.317 0.000 0.839 90 D CB -0.495 40.434 40.800 0.214 0.000 0.948 90 D HN 0.324 nan 8.370 nan 0.000 0.460 91 L N 1.198 122.455 121.223 0.057 0.000 2.023 91 L HA -0.075 4.264 4.340 -0.000 0.000 0.205 91 L C 1.557 178.454 176.870 0.046 0.000 1.073 91 L CA 1.632 56.475 54.840 0.005 0.000 0.745 91 L CB -0.972 41.077 42.059 -0.017 0.000 0.900 91 L HN -0.129 nan 8.230 nan 0.000 0.435 92 N N 0.015 118.752 118.700 0.062 0.000 2.036 92 N HA -0.252 4.488 4.740 -0.000 0.000 0.195 92 N C 1.863 177.417 175.510 0.074 0.000 1.037 92 N CA 1.852 54.938 53.050 0.060 0.000 0.855 92 N CB -0.822 37.701 38.487 0.060 0.000 1.033 92 N HN 0.330 nan 8.380 nan 0.000 0.423 93 L N 1.744 123.031 121.223 0.106 0.000 2.081 93 L HA -0.150 4.190 4.340 -0.000 0.000 0.212 93 L C 1.871 178.814 176.870 0.122 0.000 1.080 93 L CA 1.776 56.684 54.840 0.114 0.000 0.754 93 L CB -0.303 41.853 42.059 0.162 0.000 0.893 93 L HN 0.136 nan 8.230 nan 0.000 0.433 94 E N -0.876 119.408 120.200 0.140 0.000 2.230 94 E HA -0.060 4.290 4.350 -0.000 0.000 0.192 94 E C 2.305 178.958 176.600 0.088 0.000 0.987 94 E CA 0.692 57.175 56.400 0.139 0.000 0.841 94 E CB -0.070 29.701 29.700 0.119 0.000 0.783 94 E HN 0.522 nan 8.360 nan 0.000 0.481 95 L N 0.856 122.117 121.223 0.064 0.000 2.056 95 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 95 L C 2.537 179.435 176.870 0.047 0.000 1.078 95 L CA 1.135 56.003 54.840 0.047 0.000 0.749 95 L CB -0.300 41.780 42.059 0.035 0.000 0.901 95 L HN 0.036 nan 8.230 nan 0.000 0.433 96 K N 0.870 121.300 120.400 0.050 0.000 2.025 96 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 96 K C 2.007 178.635 176.600 0.047 0.000 1.049 96 K CA 1.614 57.927 56.287 0.044 0.000 0.933 96 K CB -0.419 32.106 32.500 0.041 0.000 0.714 96 K HN 0.152 nan 8.250 nan 0.000 0.438 97 A N -0.143 122.712 122.820 0.059 0.000 1.986 97 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 97 A C 2.294 179.908 177.584 0.051 0.000 1.171 97 A CA 2.304 54.376 52.037 0.059 0.000 0.640 97 A CB -1.175 17.874 19.000 0.082 0.000 0.811 97 A HN 0.482 nan 8.150 nan 0.000 0.451 98 T N -1.134 113.453 114.554 0.054 0.000 2.942 98 T HA -0.054 4.296 4.350 -0.000 0.000 0.265 98 T C 1.964 176.683 174.700 0.033 0.000 1.062 98 T CA 1.536 63.663 62.100 0.044 0.000 1.139 98 T CB -0.094 68.803 68.868 0.050 0.000 0.883 98 T HN 0.645 nan 8.240 nan 0.000 0.468 99 K N 0.665 121.086 120.400 0.034 0.000 2.062 99 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 99 K C 1.547 178.165 176.600 0.030 0.000 1.051 99 K CA 1.550 57.855 56.287 0.030 0.000 0.941 99 K CB 0.025 32.543 32.500 0.030 0.000 0.719 99 K HN 0.133 nan 8.250 nan 0.000 0.440 100 D N 0.761 121.182 120.400 0.036 0.000 2.183 100 D HA -0.122 4.518 4.640 -0.000 0.000 0.203 100 D C 1.810 178.125 176.300 0.024 0.000 0.969 100 D CA 0.482 54.510 54.000 0.046 0.000 0.842 100 D CB -0.046 40.788 40.800 0.057 0.000 0.957 100 D HN 0.108 nan 8.370 nan 0.000 0.484 101 L N 1.091 122.322 121.223 0.014 0.000 2.017 101 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 101 L C 2.233 179.089 176.870 -0.023 0.000 1.073 101 L CA 1.577 56.414 54.840 -0.006 0.000 0.745 101 L CB -0.529 41.531 42.059 0.002 0.000 0.894 101 L HN -0.090 nan 8.230 nan 0.000 0.432 102 R N -0.638 119.856 120.500 -0.009 0.000 2.073 102 R HA -0.171 4.169 4.340 -0.000 0.000 0.234 102 R C 2.097 178.377 176.300 -0.034 0.000 1.134 102 R CA 1.563 57.656 56.100 -0.012 0.000 0.952 102 R CB -0.324 29.978 30.300 0.004 0.000 0.850 102 R HN 0.457 nan 8.270 nan 0.000 0.433 103 E N 0.461 120.644 120.200 -0.029 0.000 2.058 103 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 103 E C 2.026 178.490 176.600 -0.228 0.000 0.997 103 E CA 1.375 57.751 56.400 -0.042 0.000 0.801 103 E CB -0.140 29.587 29.700 0.046 0.000 0.746 103 E HN 0.395 nan 8.360 nan 0.000 0.450 104 A N 0.787 123.395 122.820 -0.353 0.000 2.015 104 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 104 A C 2.118 179.540 177.584 -0.271 0.000 1.163 104 A CA 0.850 52.493 52.037 -0.656 0.000 0.646 104 A CB -0.455 18.320 19.000 -0.374 0.000 0.806 104 A HN 0.157 nan 8.150 nan 0.000 0.448 105 I N -0.549 119.941 120.570 -0.132 0.000 2.315 105 I HA -0.190 3.980 4.170 -0.000 0.000 0.248 105 I C 2.293 178.391 176.117 -0.032 0.000 1.117 105 I CA 0.872 62.140 61.300 -0.053 0.000 1.404 105 I CB -0.264 37.722 38.000 -0.022 0.000 1.071 105 I HN 0.156 nan 8.210 nan 0.000 0.419 106 V N 0.492 120.384 119.914 -0.037 0.000 2.237 106 V HA -0.359 3.761 4.120 -0.000 0.000 0.245 106 V C 2.495 178.580 176.094 -0.015 0.000 1.046 106 V CA 2.435 64.730 62.300 -0.009 0.000 1.007 106 V CB -0.951 30.876 31.823 0.007 0.000 0.638 106 V HN 0.456 nan 8.190 nan 0.000 0.445 107 H N -0.706 118.301 119.070 -0.104 0.000 2.353 107 H HA -0.222 4.334 4.556 -0.000 0.000 0.298 107 H C 2.263 177.552 175.328 -0.065 0.000 1.103 107 H CA 2.430 58.439 56.048 -0.065 0.000 1.293 107 H CB -0.463 29.283 29.762 -0.028 0.000 1.372 107 H HN 0.448 nan 8.280 nan 0.000 0.501 108 C N 0.226 119.497 119.300 -0.047 0.000 2.425 108 C HA -0.093 4.367 4.460 -0.000 0.000 0.277 108 C C 2.669 177.584 174.990 -0.125 0.000 1.280 108 C CA 1.363 60.336 59.018 -0.074 0.000 1.744 108 C CB -0.651 27.083 27.740 -0.010 0.000 1.989 108 C HN 0.713 nan 8.230 nan 0.000 0.491 109 E N 0.936 121.109 120.200 -0.045 0.000 2.150 109 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 109 E C 2.164 178.750 176.600 -0.024 0.000 0.985 109 E CA 1.460 57.896 56.400 0.061 0.000 0.814 109 E CB -0.467 29.294 29.700 0.101 0.000 0.752 109 E HN 0.744 nan 8.360 nan 0.000 0.466 110 Q N -0.051 119.647 119.800 -0.169 0.000 2.212 110 Q HA -0.041 4.299 4.340 -0.000 0.000 0.199 110 Q C 1.542 177.259 176.000 -0.472 0.000 0.950 110 Q CA 1.432 57.086 55.803 -0.249 0.000 0.863 110 Q CB 0.299 28.902 28.738 -0.224 0.000 0.944 110 Q HN 0.342 nan 8.270 nan 0.000 0.465 111 V N -3.427 116.170 119.914 -0.528 0.000 3.542 111 V HA 0.219 4.339 4.120 -0.000 0.000 0.296 111 V C -0.268 175.544 176.094 -0.469 0.000 1.364 111 V CA 0.550 62.529 62.300 -0.535 0.000 1.118 111 V CB -1.056 30.530 31.823 -0.394 0.000 0.972 111 V HN 0.541 nan 8.190 nan 0.000 0.430 112 H N -0.986 117.845 119.070 -0.398 0.000 3.022 112 H HA -0.164 4.392 4.556 -0.000 0.000 0.258 112 H C 0.325 175.131 175.328 -0.870 0.000 1.212 112 H CA 0.718 56.284 56.048 -0.804 0.000 1.126 112 H CB -1.236 28.257 29.762 -0.447 0.000 1.267 112 H HN 0.620 nan 8.280 nan 0.000 0.345 113 D N 0.382 120.540 120.400 -0.403 0.000 2.619 113 D HA 0.028 4.668 4.640 -0.000 0.000 0.224 113 D C 0.637 176.852 176.300 -0.142 0.000 1.133 113 D CA -0.114 53.761 54.000 -0.209 0.000 1.017 113 D CB -0.264 40.495 40.800 -0.069 0.000 1.077 113 D HN 0.347 nan 8.370 nan 0.000 0.503 114 Y N 0.699 121.038 120.300 0.065 0.000 2.352 114 Y HA -0.103 4.447 4.550 -0.000 0.000 0.292 114 Y C 2.342 178.265 175.900 0.038 0.000 1.136 114 Y CA 0.240 58.367 58.100 0.045 0.000 1.227 114 Y CB -0.358 38.123 38.460 0.034 0.000 0.991 114 Y HN 0.191 nan 8.280 nan 0.000 0.545 115 V N -1.460 118.553 119.914 0.164 0.000 2.453 115 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 115 V C 2.253 178.399 176.094 0.087 0.000 1.048 115 V CA 1.889 64.257 62.300 0.112 0.000 1.049 115 V CB -0.668 31.213 31.823 0.097 0.000 0.672 115 V HN 0.310 nan 8.190 nan 0.000 0.457 116 S N -0.512 115.238 115.700 0.084 0.000 2.399 116 S HA -0.202 4.268 4.470 -0.000 0.000 0.231 116 S C 2.126 176.759 174.600 0.055 0.000 1.022 116 S CA 1.562 59.803 58.200 0.068 0.000 0.983 116 S CB -0.326 62.913 63.200 0.065 0.000 0.803 116 S HN 0.570 nan 8.310 nan 0.000 0.480 117 R N 0.988 121.528 120.500 0.068 0.000 2.119 117 R HA -0.074 4.266 4.340 -0.000 0.000 0.222 117 R C 1.762 178.094 176.300 0.054 0.000 1.088 117 R CA 1.656 57.793 56.100 0.063 0.000 0.984 117 R CB -0.357 30.003 30.300 0.101 0.000 0.884 117 R HN 0.322 nan 8.270 nan 0.000 0.447 118 D N 0.522 120.961 120.400 0.065 0.000 2.123 118 D HA -0.147 4.493 4.640 -0.000 0.000 0.200 118 D C 2.099 178.415 176.300 0.027 0.000 0.976 118 D CA 0.761 54.788 54.000 0.045 0.000 0.831 118 D CB -0.014 40.814 40.800 0.047 0.000 0.974 118 D HN 0.194 nan 8.370 nan 0.000 0.469 119 L N 0.190 121.430 121.223 0.028 0.000 1.990 119 L HA -0.206 4.134 4.340 -0.000 0.000 0.213 119 L C 2.240 179.106 176.870 -0.008 0.000 1.072 119 L CA 1.359 56.208 54.840 0.015 0.000 0.755 119 L CB -0.312 41.762 42.059 0.025 0.000 0.889 119 L HN 0.251 nan 8.230 nan 0.000 0.432 120 L N 0.021 121.241 121.223 -0.004 0.000 2.156 120 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 120 L C 3.131 179.985 176.870 -0.028 0.000 1.095 120 L CA 1.349 56.175 54.840 -0.024 0.000 0.770 120 L CB -0.825 41.225 42.059 -0.014 0.000 0.914 120 L HN 0.265 nan 8.230 nan 0.000 0.439 121 K N -0.270 120.125 120.400 -0.008 0.000 2.097 121 K HA -0.218 4.102 4.320 -0.000 0.000 0.206 121 K C 1.692 178.285 176.600 -0.011 0.000 1.049 121 K CA 1.928 58.214 56.287 -0.003 0.000 0.933 121 K CB -0.855 31.651 32.500 0.011 0.000 0.717 121 K HN 0.302 nan 8.250 nan 0.000 0.442 122 D N 0.411 120.802 120.400 -0.015 0.000 2.084 122 D HA -0.076 4.564 4.640 -0.000 0.000 0.194 122 D C 1.956 178.216 176.300 -0.066 0.000 0.990 122 D CA 1.466 55.456 54.000 -0.016 0.000 0.826 122 D CB -0.167 40.632 40.800 -0.001 0.000 0.971 122 D HN 0.486 nan 8.370 nan 0.000 0.453 123 I N 0.671 121.141 120.570 -0.165 0.000 2.264 123 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 123 I C 2.401 178.421 176.117 -0.162 0.000 1.111 123 I CA 0.383 61.465 61.300 -0.365 0.000 1.382 123 I CB -0.138 37.622 38.000 -0.399 0.000 1.060 123 I HN 0.019 nan 8.210 nan 0.000 0.418 124 L N 1.075 122.255 121.223 -0.072 0.000 1.989 124 L HA -0.265 4.075 4.340 -0.000 0.000 0.211 124 L C 2.509 179.392 176.870 0.021 0.000 1.071 124 L CA 2.098 56.930 54.840 -0.013 0.000 0.749 124 L CB -0.788 41.269 42.059 -0.003 0.000 0.890 124 L HN 0.294 nan 8.230 nan 0.000 0.431 125 E N -1.424 118.788 120.200 0.021 0.000 2.110 125 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 125 E C 2.214 178.860 176.600 0.076 0.000 0.988 125 E CA 1.227 57.654 56.400 0.045 0.000 0.804 125 E CB -0.150 29.572 29.700 0.037 0.000 0.745 125 E HN 0.602 nan 8.360 nan 0.000 0.458 126 S N 0.066 115.817 115.700 0.084 0.000 2.387 126 S HA -0.107 4.363 4.470 -0.000 0.000 0.226 126 S C 1.700 176.414 174.600 0.190 0.000 1.026 126 S CA 0.932 59.220 58.200 0.147 0.000 0.972 126 S CB -0.137 63.199 63.200 0.226 0.000 0.814 126 S HN 0.276 nan 8.310 nan 0.000 0.477 127 E N 0.996 121.294 120.200 0.164 0.000 2.216 127 E HA -0.033 4.317 4.350 -0.000 0.000 0.192 127 E C 1.955 178.674 176.600 0.197 0.000 0.988 127 E CA 0.671 57.203 56.400 0.220 0.000 0.834 127 E CB -0.291 29.513 29.700 0.173 0.000 0.772 127 E HN 0.714 nan 8.360 nan 0.000 0.479 128 E N 1.096 121.378 120.200 0.135 0.000 2.106 128 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 128 E C 1.891 178.577 176.600 0.143 0.000 0.984 128 E CA 0.702 57.172 56.400 0.116 0.000 0.806 128 E CB 0.075 29.822 29.700 0.079 0.000 0.750 128 E HN 0.260 nan 8.360 nan 0.000 0.458 129 E N -0.430 119.863 120.200 0.155 0.000 2.118 129 E HA -0.228 4.121 4.350 -0.000 0.000 0.195 129 E C 1.908 178.672 176.600 0.273 0.000 0.992 129 E CA 1.007 57.512 56.400 0.175 0.000 0.804 129 E CB -0.098 29.687 29.700 0.142 0.000 0.741 129 E HN 0.389 nan 8.360 nan 0.000 0.458 130 H N -0.033 119.137 119.070 0.166 0.000 2.293 130 H HA -0.105 4.451 4.556 -0.000 0.000 0.300 130 H C 2.211 177.673 175.328 0.222 0.000 1.082 130 H CA 1.254 57.429 56.048 0.211 0.000 1.308 130 H CB 0.097 29.979 29.762 0.200 0.000 1.375 130 H HN 0.100 nan 8.280 nan 0.000 0.495 131 I N 0.754 121.418 120.570 0.158 0.000 2.208 131 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 131 I C 2.379 178.533 176.117 0.062 0.000 1.097 131 I CA 1.579 62.903 61.300 0.039 0.000 1.363 131 I CB -0.252 37.777 38.000 0.047 0.000 1.051 131 I HN 0.377 nan 8.210 nan 0.000 0.413 132 D N 0.099 120.568 120.400 0.115 0.000 2.104 132 D HA -0.291 4.349 4.640 -0.000 0.000 0.194 132 D C 2.114 178.477 176.300 0.105 0.000 0.994 132 D CA 1.461 55.519 54.000 0.095 0.000 0.830 132 D CB -0.262 40.605 40.800 0.112 0.000 0.959 132 D HN 0.417 nan 8.370 nan 0.000 0.452 133 Y N 0.460 120.812 120.300 0.086 0.000 2.151 133 Y HA -0.199 4.351 4.550 -0.000 0.000 0.284 133 Y C 1.945 177.850 175.900 0.010 0.000 1.166 133 Y CA 1.307 59.453 58.100 0.076 0.000 1.163 133 Y CB -0.475 38.096 38.460 0.186 0.000 0.974 133 Y HN -0.005 nan 8.280 nan 0.000 0.511 134 L N 0.944 122.071 121.223 -0.160 0.000 2.017 134 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 134 L C 2.350 179.064 176.870 -0.259 0.000 1.073 134 L CA 1.929 56.599 54.840 -0.284 0.000 0.745 134 L CB -1.378 40.587 42.059 -0.158 0.000 0.894 134 L HN 0.382 nan 8.230 nan 0.000 0.432 135 E N -1.287 118.819 120.200 -0.157 0.000 2.072 135 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 135 E C 1.919 178.430 176.600 -0.148 0.000 0.985 135 E CA 1.619 57.944 56.400 -0.126 0.000 0.801 135 E CB -0.187 29.473 29.700 -0.067 0.000 0.750 135 E HN 0.480 nan 8.360 nan 0.000 0.452 136 T N 1.537 116.001 114.554 -0.150 0.000 2.720 136 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 136 T C 1.802 176.372 174.700 -0.216 0.000 1.037 136 T CA 1.177 63.193 62.100 -0.141 0.000 1.144 136 T CB -0.152 68.658 68.868 -0.098 0.000 0.864 136 T HN 0.041 nan 8.240 nan 0.000 0.444 137 Q N 0.466 120.042 119.800 -0.373 0.000 2.050 137 Q HA 0.047 4.387 4.340 -0.000 0.000 0.202 137 Q C 2.428 178.153 176.000 -0.459 0.000 0.980 137 Q CA 0.889 56.429 55.803 -0.438 0.000 0.840 137 Q CB -0.925 27.459 28.738 -0.590 0.000 0.898 137 Q HN 0.316 nan 8.270 nan 0.000 0.424 138 L N 0.178 121.193 121.223 -0.346 0.000 2.012 138 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 138 L C 2.225 178.958 176.870 -0.227 0.000 1.073 138 L CA 2.221 56.895 54.840 -0.277 0.000 0.748 138 L CB -1.664 40.285 42.059 -0.183 0.000 0.891 138 L HN 0.336 nan 8.230 nan 0.000 0.431 139 G N -1.246 107.449 108.800 -0.175 0.000 2.422 139 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 139 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 139 G C 1.772 176.604 174.900 -0.113 0.000 1.146 139 G CA 0.639 45.667 45.100 -0.120 0.000 0.769 139 G HN 0.362 nan 8.290 nan 0.000 0.547 140 L N 0.006 121.147 121.223 -0.136 0.000 2.056 140 L HA 0.008 4.348 4.340 -0.000 0.000 0.207 140 L C 2.836 179.644 176.870 -0.103 0.000 1.078 140 L CA 0.556 55.359 54.840 -0.061 0.000 0.749 140 L CB -0.330 41.765 42.059 0.060 0.000 0.901 140 L HN 0.195 nan 8.230 nan 0.000 0.433 141 I N -0.561 119.821 120.570 -0.314 0.000 2.145 141 I HA -0.360 3.809 4.170 -0.000 0.000 0.244 141 I C 2.720 178.772 176.117 -0.109 0.000 1.075 141 I CA 1.211 62.359 61.300 -0.254 0.000 1.332 141 I CB -0.361 37.425 38.000 -0.357 0.000 1.033 141 I HN 0.360 nan 8.210 nan 0.000 0.410 142 Q N 1.036 120.774 119.800 -0.103 0.000 2.061 142 Q HA -0.196 4.144 4.340 -0.000 0.000 0.204 142 Q C 2.157 178.135 176.000 -0.037 0.000 0.984 142 Q CA 1.652 57.418 55.803 -0.062 0.000 0.846 142 Q CB -0.458 28.245 28.738 -0.059 0.000 0.902 142 Q HN 0.548 nan 8.270 nan 0.000 0.421 143 K N 0.141 120.522 120.400 -0.032 0.000 2.103 143 K HA -0.044 4.276 4.320 -0.000 0.000 0.204 143 K C 2.011 178.614 176.600 0.005 0.000 1.052 143 K CA 1.540 57.820 56.287 -0.011 0.000 0.945 143 K CB 0.107 32.603 32.500 -0.006 0.000 0.722 143 K HN 0.259 nan 8.250 nan 0.000 0.443 144 V N -3.316 116.611 119.914 0.022 0.000 3.645 144 V HA 0.388 4.508 4.120 -0.000 0.000 0.275 144 V C 0.445 176.563 176.094 0.039 0.000 1.356 144 V CA 0.228 62.551 62.300 0.039 0.000 1.051 144 V CB 0.167 32.033 31.823 0.072 0.000 0.828 144 V HN 0.306 nan 8.190 nan 0.000 0.441 145 G N 0.411 109.229 108.800 0.031 0.000 2.674 145 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.686 145 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.686 145 G C -0.418 174.512 174.900 0.050 0.000 1.195 145 G CA -0.122 44.992 45.100 0.024 0.000 0.776 145 G HN 0.795 nan 8.290 nan 0.000 0.654 146 L N 0.642 121.882 121.223 0.028 0.000 2.046 146 L HA 0.052 4.392 4.340 -0.000 0.000 0.208 146 L C 2.575 179.498 176.870 0.088 0.000 1.077 146 L CA 3.021 57.889 54.840 0.047 0.000 0.747 146 L CB -0.375 41.689 42.059 0.007 0.000 0.896 146 L HN 0.776 nan 8.230 nan 0.000 0.432 147 E N -0.481 119.749 120.200 0.050 0.000 2.047 147 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 147 E C 1.904 178.531 176.600 0.045 0.000 0.987 147 E CA 1.245 57.667 56.400 0.036 0.000 0.799 147 E CB -0.351 29.357 29.700 0.013 0.000 0.752 147 E HN 0.565 nan 8.360 nan 0.000 0.449 148 N N 0.832 119.562 118.700 0.051 0.000 2.058 148 N HA -0.184 4.556 4.740 -0.000 0.000 0.191 148 N C 1.719 177.267 175.510 0.063 0.000 1.037 148 N CA 0.965 54.039 53.050 0.041 0.000 0.848 148 N CB -0.749 37.763 38.487 0.041 0.000 1.021 148 N HN 0.217 nan 8.380 nan 0.000 0.422 149 Y N 1.693 122.007 120.300 0.023 0.000 2.102 149 Y HA -0.206 4.344 4.550 -0.000 0.000 0.280 149 Y C 2.171 178.154 175.900 0.139 0.000 1.178 149 Y CA 1.640 59.783 58.100 0.071 0.000 1.146 149 Y CB -0.466 37.994 38.460 0.001 0.000 0.968 149 Y HN 0.023 nan 8.280 nan 0.000 0.504 150 L N -0.129 121.156 121.223 0.104 0.000 2.056 150 L HA -0.246 4.094 4.340 -0.000 0.000 0.207 150 L C 2.675 179.521 176.870 -0.040 0.000 1.078 150 L CA 1.726 56.580 54.840 0.024 0.000 0.749 150 L CB -0.843 41.255 42.059 0.064 0.000 0.901 150 L HN 0.308 nan 8.230 nan 0.000 0.433 151 Q N 0.325 120.098 119.800 -0.044 0.000 2.062 151 Q HA -0.246 4.094 4.340 -0.000 0.000 0.209 151 Q C 2.004 177.909 176.000 -0.159 0.000 0.996 151 Q CA 2.339 58.089 55.803 -0.089 0.000 0.859 151 Q CB -0.047 28.657 28.738 -0.058 0.000 0.920 151 Q HN 0.426 nan 8.270 nan 0.000 0.415 152 S N -0.548 115.037 115.700 -0.191 0.000 2.603 152 S HA -0.052 4.418 4.470 -0.000 0.000 0.229 152 S C -0.087 174.148 174.600 -0.609 0.000 0.972 152 S CA 0.464 58.454 58.200 -0.349 0.000 0.935 152 S CB -0.093 62.877 63.200 -0.382 0.000 0.769 152 S HN 0.448 nan 8.310 nan 0.000 0.536 153 H N -0.875 118.006 119.070 -0.315 0.000 2.767 153 H HA 0.406 4.962 4.556 -0.000 0.000 0.260 153 H C 1.299 176.493 175.328 -0.223 0.000 1.172 153 H CA -0.195 55.676 56.048 -0.294 0.000 1.048 153 H CB 0.074 29.584 29.762 -0.419 0.000 1.697 153 H HN 0.223 nan 8.280 nan 0.000 0.606 154 M N -0.464 119.014 119.600 -0.202 0.000 2.123 154 M HA -0.004 4.476 4.480 -0.000 0.000 0.263 154 M C 0.053 176.211 176.300 -0.237 0.000 1.069 154 M CA 1.560 56.692 55.300 -0.281 0.000 1.133 154 M CB 0.115 32.389 32.600 -0.544 0.000 1.356 154 M HN 0.355 nan 8.290 nan 0.000 0.415 155 H N -0.178 118.868 119.070 -0.041 0.000 2.472 155 H HA 0.275 4.831 4.556 -0.000 0.000 0.338 155 H C -0.535 174.767 175.328 -0.044 0.000 1.133 155 H CA -0.957 55.071 56.048 -0.034 0.000 1.216 155 H CB 1.166 30.906 29.762 -0.038 0.000 1.497 155 H HN 0.137 nan 8.280 nan 0.000 0.500 156 E N 0.000 120.265 120.200 0.108 0.000 2.725 156 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 156 E CA 0.000 56.431 56.400 0.051 0.000 0.976 156 E CB 0.000 29.728 29.700 0.046 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440