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 3k77_1_A DATA FIRST_RESID 2 DATA SEQUENCE PEIRLRHVVS CSSQDSTHCA ENLLKADTYR KWRAAKAGEK TISVVLQLEK DATA SEQUENCE EEQIHSVDIG NDGSAFVEVL VGSSAGGAGE QDYEVLLVTS SFMSPSESRS DATA SEQUENCE GSNPNRVRMF GPDKLVRAAA EKRWDRVKIV CSQPYSKDSP FGLSFVRFHS DATA SEQUENCE PP 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.422 177.300 0.203 0.000 1.155 2 P CA 0.000 63.179 63.100 0.132 0.000 0.800 2 P CB 0.000 31.748 31.700 0.079 0.000 0.726 3 E N 2.004 122.325 120.200 0.202 0.000 2.417 3 E HA 0.134 4.484 4.350 0.000 0.000 0.261 3 E C -0.188 176.454 176.600 0.070 0.000 1.000 3 E CA -0.072 56.388 56.400 0.100 0.000 0.919 3 E CB 0.551 30.287 29.700 0.060 0.000 0.955 3 E HN 0.303 nan 8.360 nan 0.000 0.455 4 I N 5.147 125.755 120.570 0.064 0.000 2.529 4 I HA 0.073 4.243 4.170 0.000 0.000 0.284 4 I C 0.745 176.904 176.117 0.070 0.000 1.082 4 I CA -0.010 61.341 61.300 0.083 0.000 1.406 4 I CB 0.566 38.636 38.000 0.116 0.000 1.405 4 I HN 0.324 nan 8.210 nan 0.000 0.548 5 R N 6.967 127.498 120.500 0.051 0.000 2.349 5 R HA 0.560 4.900 4.340 0.000 0.000 0.299 5 R C -1.073 175.246 176.300 0.032 0.000 1.027 5 R CA -0.761 55.364 56.100 0.041 0.000 0.958 5 R CB 0.948 31.267 30.300 0.032 0.000 1.047 5 R HN 0.501 nan 8.270 nan 0.000 0.468 6 L N 3.159 124.402 121.223 0.033 0.000 2.296 6 L HA 0.410 4.750 4.340 0.000 0.000 0.286 6 L C 1.684 178.566 176.870 0.020 0.000 1.023 6 L CA -0.517 54.331 54.840 0.013 0.000 0.812 6 L CB 1.702 43.773 42.059 0.020 0.000 1.223 6 L HN 0.649 nan 8.230 nan 0.000 0.421 7 R N 2.355 122.870 120.500 0.025 0.000 2.052 7 R HA 0.053 4.393 4.340 0.000 0.000 0.226 7 R C 0.276 176.657 176.300 0.136 0.000 1.145 7 R CA 0.785 56.933 56.100 0.080 0.000 0.952 7 R CB 0.332 30.706 30.300 0.124 0.000 0.847 7 R HN 0.840 nan 8.270 nan 0.000 0.431 8 H N -2.353 116.700 119.070 -0.028 0.000 2.948 8 H HA 0.234 4.790 4.556 -0.000 0.000 0.315 8 H C -1.541 173.754 175.328 -0.055 0.000 1.360 8 H CA -0.811 55.215 56.048 -0.037 0.000 1.125 8 H CB 1.035 30.779 29.762 -0.031 0.000 1.844 8 H HN -0.077 nan 8.280 nan 0.000 0.529 9 V N 2.457 122.290 119.914 -0.135 0.000 2.408 9 V HA 0.056 4.176 4.120 0.000 0.000 0.267 9 V C 1.399 177.360 176.094 -0.221 0.000 1.047 9 V CA -0.317 61.851 62.300 -0.221 0.000 0.937 9 V CB 0.861 32.596 31.823 -0.146 0.000 0.999 9 V HN 0.633 nan 8.190 nan 0.000 0.472 10 V N 3.595 123.315 119.914 -0.323 0.000 2.488 10 V HA 0.024 4.144 4.120 0.000 0.000 0.246 10 V C 0.943 177.001 176.094 -0.060 0.000 1.046 10 V CA 1.576 63.778 62.300 -0.162 0.000 1.053 10 V CB 0.086 31.820 31.823 -0.148 0.000 0.679 10 V HN 0.994 nan 8.190 nan 0.000 0.458 11 S N -2.241 113.394 115.700 -0.109 0.000 2.587 11 S HA 0.575 5.045 4.470 0.000 0.000 0.269 11 S C -1.342 173.173 174.600 -0.142 0.000 1.154 11 S CA -0.600 57.548 58.200 -0.087 0.000 0.824 11 S CB 1.906 65.067 63.200 -0.064 0.000 1.118 11 S HN 0.242 nan 8.310 nan 0.000 0.462 12 C N 2.030 121.267 119.300 -0.105 0.000 2.871 12 C HA 0.713 5.173 4.460 0.000 0.000 0.378 12 C C 1.513 176.496 174.990 -0.012 0.000 1.052 12 C CA 0.292 59.241 59.018 -0.115 0.000 1.250 12 C CB 0.808 28.454 27.740 -0.156 0.000 1.689 12 C HN 1.482 nan 8.230 nan 0.000 0.506 13 S N 2.953 118.677 115.700 0.041 0.000 2.461 13 S HA 0.165 4.635 4.470 0.000 0.000 0.228 13 S C 0.519 175.166 174.600 0.078 0.000 1.005 13 S CA 1.018 59.252 58.200 0.057 0.000 0.942 13 S CB -0.058 63.180 63.200 0.064 0.000 0.776 13 S HN 1.678 nan 8.310 nan 0.000 0.514 14 S N 0.279 116.066 115.700 0.145 0.000 2.583 14 S HA 0.461 4.931 4.470 0.000 0.000 0.294 14 S C -1.780 172.975 174.600 0.259 0.000 1.121 14 S CA -0.710 57.564 58.200 0.123 0.000 0.910 14 S CB 1.253 64.471 63.200 0.031 0.000 1.102 14 S HN 0.771 nan 8.310 nan 0.000 0.451 15 Q N 2.361 122.274 119.800 0.188 0.000 2.522 15 Q HA 0.578 4.918 4.340 0.000 0.000 0.285 15 Q C -1.795 174.284 176.000 0.131 0.000 0.982 15 Q CA -0.936 55.030 55.803 0.271 0.000 0.805 15 Q CB 1.287 30.208 28.738 0.306 0.000 1.457 15 Q HN 0.483 nan 8.270 nan 0.000 0.394 16 D N 0.115 120.598 120.400 0.138 0.000 2.348 16 D HA 0.219 4.859 4.640 0.000 0.000 0.249 16 D C 0.793 177.124 176.300 0.051 0.000 1.110 16 D CA 0.290 54.340 54.000 0.084 0.000 0.967 16 D CB 1.487 42.368 40.800 0.134 0.000 1.139 16 D HN 0.618 nan 8.370 nan 0.000 0.466 17 S N -0.143 115.559 115.700 0.003 0.000 2.406 17 S HA -0.144 4.326 4.470 0.000 0.000 0.228 17 S C 1.681 176.246 174.600 -0.058 0.000 1.020 17 S CA 1.476 59.665 58.200 -0.018 0.000 0.965 17 S CB -0.581 62.606 63.200 -0.022 0.000 0.798 17 S HN 0.660 nan 8.310 nan 0.000 0.488 18 T N -0.371 114.093 114.554 -0.150 0.000 2.925 18 T HA 0.073 4.423 4.350 0.000 0.000 0.245 18 T C 0.646 175.188 174.700 -0.263 0.000 1.025 18 T CA 0.327 62.264 62.100 -0.271 0.000 1.149 18 T CB -0.625 67.965 68.868 -0.462 0.000 0.866 18 T HN 0.492 nan 8.240 nan 0.000 0.437 19 H N 2.827 121.933 119.070 0.060 0.000 2.923 19 H HA 0.444 5.001 4.556 0.001 0.000 0.251 19 H C 0.581 176.013 175.328 0.174 0.000 1.741 19 H CA -0.947 55.157 56.048 0.093 0.000 1.387 19 H CB -1.179 28.609 29.762 0.042 0.000 1.740 19 H HN 0.539 nan 8.280 nan 0.000 0.544 20 C N -1.250 118.183 119.300 0.222 0.000 2.335 20 C HA 0.723 5.183 4.460 0.000 0.000 0.363 20 C C 2.132 177.225 174.990 0.171 0.000 1.198 20 C CA -0.397 58.748 59.018 0.212 0.000 2.279 20 C CB 0.937 28.727 27.740 0.083 0.000 2.334 20 C HN 0.658 nan 8.230 nan 0.000 0.559 21 A N 0.077 122.861 122.820 -0.059 0.000 1.940 21 A HA 0.033 4.353 4.320 0.000 0.000 0.219 21 A C 2.176 179.650 177.584 -0.184 0.000 1.176 21 A CA 2.786 54.572 52.037 -0.418 0.000 0.631 21 A CB -1.505 17.147 19.000 -0.581 0.000 0.814 21 A HN 1.412 nan 8.150 nan 0.000 0.446 22 E N 0.470 120.623 120.200 -0.078 0.000 2.219 22 E HA -0.267 4.083 4.350 0.000 0.000 0.198 22 E C 1.583 178.183 176.600 0.000 0.000 0.998 22 E CA 1.570 57.950 56.400 -0.034 0.000 0.818 22 E CB -1.078 28.617 29.700 -0.008 0.000 0.741 22 E HN 0.698 nan 8.360 nan 0.000 0.477 23 N N -0.263 118.460 118.700 0.038 0.000 2.520 23 N HA -0.000 4.740 4.740 0.000 0.000 0.185 23 N C 1.531 177.092 175.510 0.085 0.000 1.068 23 N CA 0.784 53.880 53.050 0.077 0.000 0.911 23 N CB 0.027 38.598 38.487 0.140 0.000 0.961 23 N HN 0.497 nan 8.380 nan 0.000 0.446 24 L N -0.140 121.119 121.223 0.061 0.000 2.529 24 L HA 0.146 4.486 4.340 0.000 0.000 0.223 24 L C 1.772 178.682 176.870 0.067 0.000 1.113 24 L CA 0.069 54.959 54.840 0.082 0.000 0.861 24 L CB -0.089 41.998 42.059 0.047 0.000 1.012 24 L HN 0.068 nan 8.230 nan 0.000 0.461 25 L N -0.465 120.776 121.223 0.030 0.000 2.131 25 L HA -0.104 4.237 4.340 0.000 0.000 0.210 25 L C 0.945 177.839 176.870 0.039 0.000 1.092 25 L CA 1.370 56.227 54.840 0.029 0.000 0.759 25 L CB -0.235 41.831 42.059 0.011 0.000 0.903 25 L HN 0.147 nan 8.230 nan 0.000 0.435 26 K N -1.053 119.362 120.400 0.026 0.000 2.471 26 K HA 0.401 4.721 4.320 0.000 0.000 0.252 26 K C 0.344 176.936 176.600 -0.015 0.000 0.938 26 K CA -0.088 56.200 56.287 0.002 0.000 0.796 26 K CB 2.197 34.679 32.500 -0.029 0.000 1.161 26 K HN -0.167 nan 8.250 nan 0.000 0.425 27 A N 2.507 125.316 122.820 -0.019 0.000 2.067 27 A HA -0.123 4.197 4.320 0.000 0.000 0.219 27 A C 1.274 178.710 177.584 -0.246 0.000 1.158 27 A CA 1.330 53.325 52.037 -0.070 0.000 0.661 27 A CB -0.141 18.801 19.000 -0.096 0.000 0.801 27 A HN 0.748 nan 8.150 nan 0.000 0.452 28 D N -0.057 120.191 120.400 -0.253 0.000 2.228 28 D HA -0.119 4.521 4.640 0.000 0.000 0.203 28 D C 1.765 177.568 176.300 -0.828 0.000 0.988 28 D CA 1.865 55.614 54.000 -0.418 0.000 0.864 28 D CB -0.295 40.363 40.800 -0.237 0.000 0.928 28 D HN 0.461 nan 8.370 nan 0.000 0.469 29 T N -0.696 113.545 114.554 -0.521 0.000 2.951 29 T HA -0.146 4.204 4.350 0.000 0.000 0.268 29 T C 0.644 175.101 174.700 -0.405 0.000 1.073 29 T CA 0.459 62.314 62.100 -0.407 0.000 1.134 29 T CB -0.244 68.547 68.868 -0.128 0.000 0.884 29 T HN 0.332 nan 8.240 nan 0.000 0.479 30 Y N 0.227 120.543 120.300 0.027 0.000 4.490 30 Y HA -0.237 4.313 4.550 0.000 0.000 0.233 30 Y C 0.651 176.602 175.900 0.086 0.000 1.101 30 Y CA -0.342 57.785 58.100 0.045 0.000 2.010 30 Y CB -2.228 36.246 38.460 0.025 0.000 1.622 30 Y HN 0.169 nan 8.280 nan 0.000 0.675 31 R N 0.980 121.575 120.500 0.158 0.000 2.604 31 R HA 0.605 4.945 4.340 0.000 0.000 0.287 31 R C -0.174 176.247 176.300 0.202 0.000 0.970 31 R CA -0.915 55.288 56.100 0.172 0.000 0.946 31 R CB 1.444 31.815 30.300 0.119 0.000 1.127 31 R HN 0.085 nan 8.270 nan 0.000 0.473 32 K N 0.990 121.534 120.400 0.240 0.000 2.166 32 K HA 0.299 4.619 4.320 0.000 0.000 0.245 32 K C -1.237 175.541 176.600 0.297 0.000 0.967 32 K CA -0.733 55.686 56.287 0.220 0.000 0.863 32 K CB 1.495 34.050 32.500 0.092 0.000 1.107 32 K HN 0.412 nan 8.250 nan 0.000 0.436 33 W N 2.874 124.204 121.300 0.050 0.000 2.475 33 W HA 0.401 5.061 4.660 -0.001 0.000 0.317 33 W C -0.951 175.550 176.519 -0.029 0.000 1.046 33 W CA -0.594 56.768 57.345 0.028 0.000 1.215 33 W CB 0.880 30.338 29.460 -0.002 0.000 1.335 33 W HN 0.425 nan 8.180 nan 0.000 0.471 34 R N 3.845 124.140 120.500 -0.342 0.000 2.808 34 R HA 0.735 5.075 4.340 0.000 0.000 0.272 34 R C -0.528 175.465 176.300 -0.512 0.000 0.995 34 R CA -1.148 54.610 56.100 -0.570 0.000 0.917 34 R CB 1.976 32.104 30.300 -0.286 0.000 1.217 34 R HN 0.588 nan 8.270 nan 0.000 0.471 35 A N 0.762 123.215 122.820 -0.611 0.000 2.445 35 A HA 0.369 4.689 4.320 0.000 0.000 0.242 35 A C 1.152 178.635 177.584 -0.169 0.000 1.075 35 A CA 0.565 52.352 52.037 -0.417 0.000 0.777 35 A CB 0.467 19.116 19.000 -0.584 0.000 1.013 35 A HN 0.904 nan 8.150 nan 0.000 0.493 36 A N 1.061 123.836 122.820 -0.074 0.000 1.972 36 A HA 0.067 4.387 4.320 0.000 0.000 0.219 36 A C 1.083 178.649 177.584 -0.030 0.000 1.169 36 A CA 1.479 53.504 52.037 -0.020 0.000 0.635 36 A CB -0.137 18.865 19.000 0.003 0.000 0.810 36 A HN 0.585 nan 8.150 nan 0.000 0.446 37 K N -1.965 118.402 120.400 -0.055 0.000 2.508 37 K HA 0.674 4.994 4.320 0.000 0.000 0.260 37 K C -0.643 175.937 176.600 -0.034 0.000 0.949 37 K CA -0.225 56.043 56.287 -0.031 0.000 0.834 37 K CB 1.657 34.151 32.500 -0.011 0.000 1.365 37 K HN 0.166 nan 8.250 nan 0.000 0.437 38 A N -0.144 122.675 122.820 -0.000 0.000 2.407 38 A HA 0.510 4.830 4.320 0.000 0.000 0.248 38 A C 1.037 178.651 177.584 0.050 0.000 1.082 38 A CA 1.030 53.088 52.037 0.035 0.000 0.785 38 A CB -0.360 18.660 19.000 0.032 0.000 1.020 38 A HN 1.043 nan 8.150 nan 0.000 0.489 39 G N 0.468 109.323 108.800 0.092 0.000 2.176 39 G HA2 -0.185 3.775 3.960 0.000 0.000 0.253 39 G HA3 -0.185 3.775 3.960 0.000 0.000 0.253 39 G C -0.038 174.915 174.900 0.087 0.000 0.979 39 G CA 0.347 45.492 45.100 0.075 0.000 0.641 39 G HN 0.853 nan 8.290 nan 0.000 0.530 40 E N 0.598 120.874 120.200 0.126 0.000 2.180 40 E HA 0.271 4.621 4.350 0.000 0.000 0.283 40 E C 1.129 177.871 176.600 0.238 0.000 1.061 40 E CA -0.368 56.107 56.400 0.126 0.000 0.861 40 E CB 0.905 30.636 29.700 0.052 0.000 1.056 40 E HN 0.304 nan 8.360 nan 0.000 0.407 41 K N 1.172 121.644 120.400 0.121 0.000 2.147 41 K HA -0.084 4.236 4.320 0.000 0.000 0.205 41 K C 1.072 177.742 176.600 0.116 0.000 1.049 41 K CA 1.202 57.525 56.287 0.061 0.000 0.936 41 K CB 0.143 32.638 32.500 -0.008 0.000 0.722 41 K HN 0.576 nan 8.250 nan 0.000 0.446 42 T N -1.809 112.857 114.554 0.187 0.000 2.868 42 T HA 0.592 4.942 4.350 0.000 0.000 0.306 42 T C -0.563 174.248 174.700 0.185 0.000 1.224 42 T CA -1.115 61.125 62.100 0.233 0.000 1.012 42 T CB 1.710 70.640 68.868 0.102 0.000 1.221 42 T HN 0.145 nan 8.240 nan 0.000 0.499 43 I N -1.563 119.108 120.570 0.167 0.000 3.095 43 I HA 0.922 5.092 4.170 0.000 0.000 0.310 43 I C -1.064 175.197 176.117 0.239 0.000 1.196 43 I CA -0.955 60.405 61.300 0.100 0.000 0.985 43 I CB 2.135 40.050 38.000 -0.143 0.000 1.250 43 I HN 0.798 nan 8.210 nan 0.000 0.446 44 S N 2.035 117.932 115.700 0.327 0.000 2.537 44 S HA 0.832 5.302 4.470 0.000 0.000 0.270 44 S C -1.289 173.324 174.600 0.021 0.000 1.142 44 S CA -0.412 57.916 58.200 0.213 0.000 0.870 44 S CB 1.973 65.198 63.200 0.041 0.000 1.112 44 S HN 1.203 nan 8.310 nan 0.000 0.466 45 V N 0.994 120.781 119.914 -0.211 0.000 2.888 45 V HA 0.859 4.979 4.120 0.000 0.000 0.309 45 V C -1.125 174.783 176.094 -0.310 0.000 1.114 45 V CA -0.756 61.293 62.300 -0.419 0.000 0.940 45 V CB 1.423 32.728 31.823 -0.862 0.000 1.021 45 V HN 0.585 nan 8.190 nan 0.000 0.426 46 V N 5.318 125.066 119.914 -0.276 0.000 2.370 46 V HA 0.537 4.657 4.120 0.000 0.000 0.283 46 V C -0.084 175.867 176.094 -0.239 0.000 1.023 46 V CA -0.394 61.762 62.300 -0.241 0.000 0.857 46 V CB 1.322 33.034 31.823 -0.185 0.000 0.985 46 V HN 0.806 nan 8.190 nan 0.000 0.443 47 L N 4.110 125.200 121.223 -0.222 0.000 2.317 47 L HA 0.594 4.934 4.340 0.000 0.000 0.281 47 L C -0.196 176.539 176.870 -0.225 0.000 1.024 47 L CA -0.671 54.030 54.840 -0.232 0.000 0.810 47 L CB 1.760 43.714 42.059 -0.174 0.000 1.240 47 L HN 0.585 nan 8.230 nan 0.000 0.427 48 Q N 3.300 122.926 119.800 -0.290 0.000 2.296 48 Q HA 0.449 4.789 4.340 0.000 0.000 0.257 48 Q C -1.027 174.909 176.000 -0.108 0.000 0.942 48 Q CA -0.216 55.462 55.803 -0.207 0.000 0.939 48 Q CB 1.055 29.612 28.738 -0.302 0.000 1.198 48 Q HN 0.477 nan 8.270 nan 0.000 0.429 49 L N 3.437 124.617 121.223 -0.072 0.000 2.452 49 L HA 0.172 4.513 4.340 0.000 0.000 0.267 49 L C 1.227 178.100 176.870 0.004 0.000 1.188 49 L CA -0.184 54.634 54.840 -0.038 0.000 0.821 49 L CB 0.420 42.458 42.059 -0.036 0.000 1.102 49 L HN 0.818 nan 8.230 nan 0.000 0.470 50 E N 0.857 121.066 120.200 0.016 0.000 2.106 50 E HA -0.136 4.214 4.350 0.000 0.000 0.192 50 E C -0.290 176.324 176.600 0.023 0.000 0.984 50 E CA 1.286 57.703 56.400 0.027 0.000 0.806 50 E CB 0.229 29.944 29.700 0.026 0.000 0.750 50 E HN 0.536 nan 8.360 nan 0.000 0.458 51 K N -0.151 120.260 120.400 0.019 0.000 2.480 51 K HA 0.379 4.699 4.320 0.000 0.000 0.258 51 K C -0.927 175.682 176.600 0.017 0.000 0.990 51 K CA -0.804 55.492 56.287 0.016 0.000 0.857 51 K CB 1.533 34.042 32.500 0.014 0.000 1.384 51 K HN -0.227 nan 8.250 nan 0.000 0.446 52 E N 1.243 121.448 120.200 0.010 0.000 2.344 52 E HA 0.035 4.385 4.350 0.000 0.000 0.270 52 E C -0.851 175.754 176.600 0.010 0.000 1.021 52 E CA 0.283 56.687 56.400 0.008 0.000 0.887 52 E CB 0.622 30.309 29.700 -0.022 0.000 0.997 52 E HN 0.413 nan 8.360 nan 0.000 0.429 53 E N 2.602 122.822 120.200 0.033 0.000 2.433 53 E HA 0.104 4.454 4.350 0.000 0.000 0.278 53 E C -1.258 175.391 176.600 0.082 0.000 0.976 53 E CA -0.798 55.631 56.400 0.048 0.000 0.793 53 E CB 1.900 31.638 29.700 0.064 0.000 1.311 53 E HN 0.416 nan 8.360 nan 0.000 0.460 54 Q N 1.848 121.701 119.800 0.088 0.000 2.256 54 Q HA 0.376 4.716 4.340 0.000 0.000 0.254 54 Q C -1.040 175.081 176.000 0.202 0.000 0.916 54 Q CA -0.354 55.531 55.803 0.136 0.000 0.932 54 Q CB 0.712 29.510 28.738 0.099 0.000 1.207 54 Q HN 0.428 nan 8.270 nan 0.000 0.426 55 I N 3.671 124.397 120.570 0.259 0.000 2.325 55 I HA 0.100 4.270 4.170 0.000 0.000 0.291 55 I C 0.409 176.701 176.117 0.293 0.000 1.019 55 I CA -0.291 61.180 61.300 0.285 0.000 1.302 55 I CB 1.023 39.194 38.000 0.286 0.000 1.401 55 I HN 0.832 nan 8.210 nan 0.000 0.485 56 H N 3.814 123.015 119.070 0.218 0.000 2.439 56 H HA 0.229 4.785 4.556 -0.000 0.000 0.299 56 H C 0.592 176.041 175.328 0.201 0.000 1.033 56 H CA 0.607 56.765 56.048 0.184 0.000 1.348 56 H CB 0.716 30.574 29.762 0.161 0.000 1.449 56 H HN 0.565 nan 8.280 nan 0.000 0.544 57 S N -0.402 115.498 115.700 0.334 0.000 2.579 57 S HA 0.608 5.078 4.470 0.000 0.000 0.272 57 S C -1.998 172.823 174.600 0.368 0.000 1.141 57 S CA -0.528 57.852 58.200 0.300 0.000 0.843 57 S CB 1.546 64.935 63.200 0.315 0.000 1.122 57 S HN 0.021 nan 8.310 nan 0.000 0.468 58 V N 3.499 123.596 119.914 0.305 0.000 2.567 58 V HA 0.464 4.585 4.120 0.000 0.000 0.298 58 V C -1.525 174.714 176.094 0.241 0.000 1.047 58 V CA -0.835 61.566 62.300 0.169 0.000 0.880 58 V CB 1.887 33.792 31.823 0.137 0.000 1.009 58 V HN 0.917 nan 8.190 nan 0.000 0.429 59 D N 5.172 125.648 120.400 0.128 0.000 2.168 59 D HA 0.583 5.223 4.640 0.000 0.000 0.246 59 D C -0.469 175.841 176.300 0.017 0.000 1.050 59 D CA -0.217 53.889 54.000 0.177 0.000 0.857 59 D CB 2.522 43.513 40.800 0.318 0.000 1.169 59 D HN 0.251 nan 8.370 nan 0.000 0.453 60 I N 0.947 121.544 120.570 0.044 0.000 2.447 60 I HA 0.330 4.500 4.170 0.000 0.000 0.287 60 I C 0.524 176.415 176.117 -0.376 0.000 1.023 60 I CA -0.746 60.464 61.300 -0.150 0.000 1.083 60 I CB 1.849 39.948 38.000 0.165 0.000 1.245 60 I HN 0.294 nan 8.210 nan 0.000 0.434 61 G N 4.719 112.920 108.800 -0.998 0.000 2.428 61 G HA2 0.227 4.187 3.960 0.000 0.000 0.320 61 G HA3 0.227 4.187 3.960 0.000 0.000 0.320 61 G C -0.128 174.549 174.900 -0.372 0.000 1.098 61 G CA -0.315 44.295 45.100 -0.815 0.000 0.984 61 G HN 0.603 nan 8.290 nan 0.000 0.444 62 N N 1.022 119.613 118.700 -0.183 0.000 2.326 62 N HA 0.227 4.967 4.740 0.000 0.000 0.239 62 N C -0.430 175.022 175.510 -0.098 0.000 1.301 62 N CA -0.111 52.822 53.050 -0.194 0.000 0.909 62 N CB 1.296 39.739 38.487 -0.073 0.000 1.156 62 N HN 0.398 nan 8.380 nan 0.000 0.462 63 D N -0.569 119.772 120.400 -0.098 0.000 3.602 63 D HA 0.291 4.931 4.640 0.000 0.000 0.275 63 D C 0.107 176.381 176.300 -0.043 0.000 1.348 63 D CA 0.621 54.582 54.000 -0.066 0.000 0.768 63 D CB -0.672 40.075 40.800 -0.087 0.000 1.373 63 D HN 0.715 nan 8.370 nan 0.000 0.683 64 G N 0.076 108.863 108.800 -0.022 0.000 2.184 64 G HA2 -0.200 3.760 3.960 0.000 0.000 0.206 64 G HA3 -0.200 3.760 3.960 0.000 0.000 0.206 64 G C 0.438 175.318 174.900 -0.033 0.000 0.995 64 G CA 0.076 45.180 45.100 0.005 0.000 0.651 64 G HN 0.437 nan 8.290 nan 0.000 0.511 65 S N 0.095 115.766 115.700 -0.048 0.000 2.601 65 S HA 0.668 5.138 4.470 0.000 0.000 0.271 65 S C 1.407 175.906 174.600 -0.169 0.000 1.305 65 S CA 0.378 58.476 58.200 -0.170 0.000 1.022 65 S CB 1.745 64.902 63.200 -0.072 0.000 0.940 65 S HN 1.259 nan 8.310 nan 0.000 0.525 66 A N 1.497 124.177 122.820 -0.234 0.000 1.997 66 A HA 0.445 4.765 4.320 0.000 0.000 0.212 66 A C -0.000 177.296 177.584 -0.481 0.000 1.178 66 A CA 0.600 52.458 52.037 -0.299 0.000 0.698 66 A CB 0.007 18.867 19.000 -0.234 0.000 0.842 66 A HN 0.604 nan 8.150 nan 0.000 0.458 67 F N -1.563 118.417 119.950 0.050 0.000 2.576 67 F HA 0.624 5.150 4.527 -0.000 0.000 0.313 67 F C -0.542 175.278 175.800 0.034 0.000 1.078 67 F CA -1.018 57.047 58.000 0.108 0.000 0.921 67 F CB 2.364 41.394 39.000 0.049 0.000 1.232 67 F HN -0.190 nan 8.300 nan 0.000 0.459 68 V N 1.323 121.407 119.914 0.282 0.000 2.686 68 V HA 0.486 4.606 4.120 0.000 0.000 0.306 68 V C -0.956 175.194 176.094 0.093 0.000 1.065 68 V CA -0.862 61.484 62.300 0.078 0.000 0.894 68 V CB 1.970 33.666 31.823 -0.212 0.000 1.004 68 V HN 0.799 nan 8.190 nan 0.000 0.424 69 E N 2.740 122.961 120.200 0.036 0.000 2.266 69 E HA 0.765 5.115 4.350 0.000 0.000 0.268 69 E C -1.988 174.598 176.600 -0.023 0.000 0.879 69 E CA -0.554 55.841 56.400 -0.007 0.000 0.762 69 E CB 2.527 32.218 29.700 -0.014 0.000 1.199 69 E HN 0.451 nan 8.360 nan 0.000 0.422 70 V N 5.014 124.901 119.914 -0.045 0.000 2.487 70 V HA 0.419 4.539 4.120 0.000 0.000 0.298 70 V C -0.758 175.295 176.094 -0.069 0.000 1.028 70 V CA -0.640 61.646 62.300 -0.024 0.000 0.860 70 V CB 1.295 33.146 31.823 0.046 0.000 0.991 70 V HN 0.576 nan 8.190 nan 0.000 0.427 71 L N 5.370 126.530 121.223 -0.104 0.000 2.323 71 L HA 0.855 5.195 4.340 0.000 0.000 0.265 71 L C -0.305 176.459 176.870 -0.178 0.000 1.012 71 L CA -0.734 54.024 54.840 -0.136 0.000 0.820 71 L CB 2.198 44.198 42.059 -0.097 0.000 1.334 71 L HN 0.549 nan 8.230 nan 0.000 0.427 72 V N -1.685 118.023 119.914 -0.344 0.000 2.823 72 V HA 1.089 5.209 4.120 0.000 0.000 0.312 72 V C -0.113 175.575 176.094 -0.678 0.000 1.072 72 V CA -0.288 61.630 62.300 -0.636 0.000 0.937 72 V CB 1.158 32.144 31.823 -1.395 0.000 1.013 72 V HN 0.862 nan 8.190 nan 0.000 0.430 73 G N 0.880 109.488 108.800 -0.321 0.000 2.721 73 G HA2 0.685 4.645 3.960 0.000 0.000 0.296 73 G HA3 0.685 4.645 3.960 0.000 0.000 0.296 73 G C -1.359 173.625 174.900 0.139 0.000 1.383 73 G CA -0.152 44.788 45.100 -0.266 0.000 0.788 73 G HN 1.125 nan 8.290 nan 0.000 0.500 74 S N -1.585 114.129 115.700 0.024 0.000 2.542 74 S HA 0.539 5.009 4.470 0.000 0.000 0.293 74 S C 1.299 175.886 174.600 -0.022 0.000 1.089 74 S CA 0.379 58.619 58.200 0.067 0.000 0.961 74 S CB 1.691 64.933 63.200 0.070 0.000 1.062 74 S HN 1.336 nan 8.310 nan 0.000 0.483 75 S N 2.783 118.487 115.700 0.007 0.000 2.496 75 S HA 0.264 4.734 4.470 0.000 0.000 0.224 75 S C 0.855 175.453 174.600 -0.003 0.000 0.996 75 S CA 0.229 58.432 58.200 0.005 0.000 0.927 75 S CB -0.393 62.822 63.200 0.025 0.000 0.774 75 S HN 1.019 nan 8.310 nan 0.000 0.524 76 A N 1.194 124.009 122.820 -0.007 0.000 2.450 76 A HA 0.565 4.885 4.320 0.000 0.000 0.255 76 A C 1.393 178.965 177.584 -0.019 0.000 1.096 76 A CA 0.031 52.060 52.037 -0.013 0.000 0.778 76 A CB -0.930 18.059 19.000 -0.019 0.000 1.031 76 A HN 1.481 nan 8.150 nan 0.000 0.494 77 G N 1.710 110.501 108.800 -0.015 0.000 2.221 77 G HA2 0.208 4.168 3.960 0.000 0.000 0.265 77 G HA3 0.208 4.168 3.960 0.000 0.000 0.265 77 G C 1.599 176.488 174.900 -0.019 0.000 1.041 77 G CA 0.839 45.929 45.100 -0.016 0.000 0.807 77 G HN 3.060 nan 8.290 nan 0.000 0.502 78 G N -1.221 107.570 108.800 -0.015 0.000 2.752 78 G HA2 0.413 4.373 3.960 0.000 0.000 0.234 78 G HA3 0.413 4.373 3.960 0.000 0.000 0.234 78 G C 0.117 174.992 174.900 -0.042 0.000 1.367 78 G CA 0.917 46.009 45.100 -0.013 0.000 0.879 78 G HN 2.465 nan 8.290 nan 0.000 0.563 79 A N -0.467 122.331 122.820 -0.037 0.000 2.476 79 A HA 0.890 5.210 4.320 0.000 0.000 0.280 79 A C 0.450 178.032 177.584 -0.004 0.000 1.081 79 A CA 0.900 52.871 52.037 -0.109 0.000 0.753 79 A CB 1.006 19.911 19.000 -0.159 0.000 1.248 79 A HN 2.383 nan 8.150 nan 0.000 0.424 80 G N 0.056 108.842 108.800 -0.023 0.000 2.535 80 G HA2 0.485 4.445 3.960 0.000 0.000 0.303 80 G HA3 0.485 4.445 3.960 0.000 0.000 0.303 80 G C 0.426 175.406 174.900 0.134 0.000 1.237 80 G CA -0.300 44.831 45.100 0.050 0.000 0.986 80 G HN 0.576 nan 8.290 nan 0.000 0.494 81 E N -0.043 120.224 120.200 0.111 0.000 2.038 81 E HA -0.124 4.226 4.350 0.000 0.000 0.195 81 E C 2.141 178.809 176.600 0.114 0.000 1.000 81 E CA 0.977 57.449 56.400 0.119 0.000 0.803 81 E CB -0.065 29.671 29.700 0.059 0.000 0.750 81 E HN 0.440 nan 8.360 nan 0.000 0.448 82 Q N 0.673 120.510 119.800 0.061 0.000 2.387 82 Q HA -0.047 4.294 4.340 0.000 0.000 0.211 82 Q C 0.620 176.635 176.000 0.024 0.000 0.952 82 Q CA 0.428 56.255 55.803 0.040 0.000 0.957 82 Q CB 0.213 28.965 28.738 0.023 0.000 1.002 82 Q HN 0.214 nan 8.270 nan 0.000 0.502 83 D N -1.019 119.389 120.400 0.012 0.000 2.380 83 D HA -0.007 4.634 4.640 0.000 0.000 0.212 83 D C -0.382 175.794 176.300 -0.206 0.000 1.021 83 D CA 0.144 54.082 54.000 -0.102 0.000 0.884 83 D CB 0.443 41.131 40.800 -0.187 0.000 1.001 83 D HN 0.129 nan 8.370 nan 0.000 0.506 84 Y N 1.613 121.879 120.300 -0.057 0.000 2.402 84 Y HA 0.254 4.804 4.550 -0.000 0.000 0.333 84 Y C 0.782 176.591 175.900 -0.152 0.000 1.076 84 Y CA -0.325 57.694 58.100 -0.134 0.000 1.299 84 Y CB 0.710 39.087 38.460 -0.137 0.000 1.197 84 Y HN -0.236 nan 8.280 nan 0.000 0.517 85 E N 1.585 121.692 120.200 -0.155 0.000 2.313 85 E HA 0.363 4.713 4.350 0.000 0.000 0.272 85 E C -1.164 175.341 176.600 -0.158 0.000 1.038 85 E CA -0.482 55.826 56.400 -0.154 0.000 0.863 85 E CB 0.881 30.430 29.700 -0.252 0.000 1.060 85 E HN 0.384 nan 8.360 nan 0.000 0.402 86 V N 5.648 125.510 119.914 -0.087 0.000 2.488 86 V HA 0.038 4.158 4.120 0.000 0.000 0.277 86 V C 0.753 176.792 176.094 -0.091 0.000 1.046 86 V CA 0.026 62.276 62.300 -0.083 0.000 0.986 86 V CB 1.087 32.882 31.823 -0.047 0.000 0.989 86 V HN 0.719 nan 8.190 nan 0.000 0.475 87 L N 5.470 126.628 121.223 -0.109 0.000 2.269 87 L HA 0.436 4.776 4.340 0.000 0.000 0.200 87 L C 0.536 177.384 176.870 -0.037 0.000 1.069 87 L CA 1.201 56.001 54.840 -0.067 0.000 0.804 87 L CB 0.328 42.336 42.059 -0.084 0.000 0.987 87 L HN 0.538 nan 8.230 nan 0.000 0.468 88 L N 0.449 121.633 121.223 -0.066 0.000 2.316 88 L HA 0.459 4.799 4.340 0.000 0.000 0.280 88 L C -0.410 176.394 176.870 -0.110 0.000 1.006 88 L CA -0.455 54.313 54.840 -0.121 0.000 0.836 88 L CB 1.195 43.109 42.059 -0.241 0.000 1.221 88 L HN -0.109 nan 8.230 nan 0.000 0.418 89 V N 4.912 124.781 119.914 -0.076 0.000 2.999 89 V HA 0.071 4.191 4.120 0.000 0.000 0.307 89 V C 0.675 176.747 176.094 -0.037 0.000 1.084 89 V CA 0.082 62.354 62.300 -0.047 0.000 1.155 89 V CB 0.968 32.778 31.823 -0.021 0.000 0.975 89 V HN 0.949 nan 8.190 nan 0.000 0.490 90 T N 5.797 120.342 114.554 -0.015 0.000 2.709 90 T HA 0.014 4.364 4.350 0.000 0.000 0.269 90 T C 0.080 174.859 174.700 0.131 0.000 1.008 90 T CA 0.528 62.651 62.100 0.038 0.000 1.194 90 T CB -0.299 68.541 68.868 -0.047 0.000 0.986 90 T HN 0.833 nan 8.240 nan 0.000 0.508 91 S N 2.748 118.579 115.700 0.218 0.000 2.503 91 S HA 0.496 4.966 4.470 0.000 0.000 0.301 91 S C 0.164 175.018 174.600 0.425 0.000 1.087 91 S CA -0.808 57.550 58.200 0.263 0.000 1.042 91 S CB 1.900 65.184 63.200 0.140 0.000 1.043 91 S HN 0.633 nan 8.310 nan 0.000 0.489 92 S N 0.669 116.513 115.700 0.241 0.000 2.562 92 S HA 0.549 5.019 4.470 0.000 0.000 0.275 92 S C -0.398 174.149 174.600 -0.089 0.000 1.281 92 S CA -0.413 57.834 58.200 0.078 0.000 1.045 92 S CB -0.016 63.183 63.200 -0.002 0.000 0.962 92 S HN 0.646 nan 8.310 nan 0.000 0.503 93 F N 2.182 122.057 119.950 -0.125 0.000 2.880 93 F HA 0.489 5.016 4.527 0.001 0.000 0.346 93 F C 0.320 176.046 175.800 -0.122 0.000 1.054 93 F CA -0.250 57.705 58.000 -0.076 0.000 1.151 93 F CB 0.693 39.666 39.000 -0.045 0.000 1.066 93 F HN 0.372 nan 8.300 nan 0.000 0.566 94 M N 0.281 119.852 119.600 -0.048 0.000 2.365 94 M HA 0.289 4.769 4.480 0.000 0.000 0.288 94 M C -0.597 175.580 176.300 -0.205 0.000 1.152 94 M CA -0.531 54.709 55.300 -0.100 0.000 0.948 94 M CB 1.724 34.280 32.600 -0.074 0.000 1.729 94 M HN -0.016 nan 8.290 nan 0.000 0.487 95 S N 3.022 118.604 115.700 -0.197 0.000 2.669 95 S HA 0.582 5.052 4.470 0.000 0.000 0.270 95 S C -2.426 171.926 174.600 -0.413 0.000 1.225 95 S CA -0.988 57.040 58.200 -0.287 0.000 0.991 95 S CB 0.878 63.955 63.200 -0.206 0.000 0.987 95 S HN 0.529 nan 8.310 nan 0.000 0.552 96 P HA -0.057 nan 4.420 nan 0.000 0.215 96 P C 1.564 178.687 177.300 -0.295 0.000 1.157 96 P CA 1.563 64.186 63.100 -0.794 0.000 0.868 96 P CB -0.222 31.006 31.700 -0.788 0.000 0.788 97 S N 0.026 115.594 115.700 -0.220 0.000 2.359 97 S HA -0.206 4.264 4.470 0.000 0.000 0.224 97 S C 1.834 176.377 174.600 -0.094 0.000 1.035 97 S CA 1.427 59.554 58.200 -0.122 0.000 1.018 97 S CB -1.083 62.055 63.200 -0.103 0.000 0.876 97 S HN 0.339 nan 8.310 nan 0.000 0.448 98 E N 1.359 121.496 120.200 -0.106 0.000 2.077 98 E HA -0.074 4.276 4.350 0.000 0.000 0.193 98 E C 2.344 178.908 176.600 -0.061 0.000 0.989 98 E CA 1.260 57.614 56.400 -0.076 0.000 0.800 98 E CB -0.226 29.426 29.700 -0.080 0.000 0.746 98 E HN 0.354 nan 8.360 nan 0.000 0.452 99 S N 0.614 116.271 115.700 -0.072 0.000 2.370 99 S HA -0.160 4.310 4.470 0.000 0.000 0.226 99 S C 1.857 176.454 174.600 -0.006 0.000 1.033 99 S CA 1.032 59.217 58.200 -0.025 0.000 1.011 99 S CB -0.148 63.084 63.200 0.055 0.000 0.852 99 S HN 0.209 nan 8.310 nan 0.000 0.457 100 R N 0.973 121.467 120.500 -0.010 0.000 2.092 100 R HA -0.038 4.302 4.340 0.000 0.000 0.231 100 R C 2.575 178.870 176.300 -0.009 0.000 1.119 100 R CA 1.624 57.724 56.100 -0.000 0.000 0.970 100 R CB -0.304 29.992 30.300 -0.006 0.000 0.864 100 R HN 0.538 nan 8.270 nan 0.000 0.440 101 S N -1.453 114.235 115.700 -0.020 0.000 2.524 101 S HA 0.127 4.597 4.470 0.000 0.000 0.216 101 S C 1.333 175.924 174.600 -0.016 0.000 0.987 101 S CA 0.370 58.560 58.200 -0.018 0.000 0.909 101 S CB 0.936 64.123 63.200 -0.023 0.000 0.781 101 S HN 0.472 nan 8.310 nan 0.000 0.521 102 G N 1.134 109.923 108.800 -0.018 0.000 2.137 102 G HA2 -0.234 3.726 3.960 0.000 0.000 0.237 102 G HA3 -0.234 3.726 3.960 0.000 0.000 0.237 102 G C -0.022 174.867 174.900 -0.018 0.000 1.002 102 G CA 0.112 45.202 45.100 -0.016 0.000 0.702 102 G HN 0.671 nan 8.290 nan 0.000 0.515 103 S N 0.163 115.849 115.700 -0.023 0.000 2.545 103 S HA 0.478 4.948 4.470 0.000 0.000 0.275 103 S C 0.705 175.292 174.600 -0.022 0.000 1.299 103 S CA 0.128 58.315 58.200 -0.022 0.000 1.048 103 S CB 0.816 63.999 63.200 -0.028 0.000 0.938 103 S HN 0.708 nan 8.310 nan 0.000 0.496 104 N N 1.152 119.844 118.700 -0.013 0.000 2.696 104 N HA -0.115 4.625 4.740 0.000 0.000 0.256 104 N C -2.608 172.904 175.510 0.003 0.000 1.031 104 N CA 0.349 53.396 53.050 -0.005 0.000 0.730 104 N CB -0.896 37.584 38.487 -0.012 0.000 0.894 104 N HN 0.419 nan 8.380 nan 0.000 0.544 105 P HA 0.046 nan 4.420 nan 0.000 0.240 105 P C -0.107 177.203 177.300 0.016 0.000 1.190 105 P CA 0.870 63.971 63.100 0.002 0.000 0.781 105 P CB 0.341 32.036 31.700 -0.008 0.000 0.931 106 N N -0.856 117.861 118.700 0.029 0.000 2.214 106 N HA 0.091 4.831 4.740 0.000 0.000 0.214 106 N C 0.414 175.969 175.510 0.075 0.000 1.132 106 N CA -0.427 52.650 53.050 0.044 0.000 0.856 106 N CB 0.056 38.570 38.487 0.045 0.000 1.020 106 N HN -0.056 nan 8.380 nan 0.000 0.509 107 R N 1.950 122.505 120.500 0.091 0.000 2.504 107 R HA 0.032 4.373 4.340 0.000 0.000 0.291 107 R C -0.491 175.918 176.300 0.183 0.000 0.974 107 R CA 0.166 56.336 56.100 0.117 0.000 1.077 107 R CB 0.314 30.681 30.300 0.112 0.000 0.926 107 R HN -0.054 nan 8.270 nan 0.000 0.407 108 V N 5.501 125.494 119.914 0.133 0.000 2.435 108 V HA 0.541 4.661 4.120 0.000 0.000 0.290 108 V C -0.711 175.428 176.094 0.075 0.000 1.030 108 V CA -0.615 61.769 62.300 0.140 0.000 0.881 108 V CB 1.430 33.365 31.823 0.186 0.000 0.983 108 V HN 0.837 nan 8.190 nan 0.000 0.445 109 R N 6.027 126.584 120.500 0.095 0.000 2.575 109 R HA 0.527 4.867 4.340 0.000 0.000 0.293 109 R C -0.883 175.226 176.300 -0.319 0.000 0.983 109 R CA -0.726 55.241 56.100 -0.222 0.000 0.887 109 R CB 2.347 32.341 30.300 -0.509 0.000 1.184 109 R HN 0.798 nan 8.270 nan 0.000 0.445 110 M N 3.277 122.608 119.600 -0.449 0.000 2.300 110 M HA 0.442 4.922 4.480 0.000 0.000 0.348 110 M C -1.508 174.446 176.300 -0.577 0.000 1.151 110 M CA -0.407 54.713 55.300 -0.300 0.000 1.046 110 M CB 0.836 33.366 32.600 -0.117 0.000 1.647 110 M HN 0.516 nan 8.290 nan 0.000 0.451 111 F N 2.904 122.883 119.950 0.049 0.000 2.513 111 F HA 0.495 5.023 4.527 0.000 0.000 0.358 111 F C 0.706 176.524 175.800 0.031 0.000 1.118 111 F CA -0.719 57.302 58.000 0.035 0.000 1.037 111 F CB 1.170 40.201 39.000 0.051 0.000 1.276 111 F HN 0.620 nan 8.300 nan 0.000 0.446 112 G N 2.362 111.232 108.800 0.116 0.000 2.563 112 G HA2 0.331 4.291 3.960 0.000 0.000 0.283 112 G HA3 0.331 4.291 3.960 0.000 0.000 0.283 112 G C -1.856 173.034 174.900 -0.018 0.000 1.309 112 G CA -1.346 43.769 45.100 0.024 0.000 1.022 112 G HN 0.336 nan 8.290 nan 0.000 0.501 113 P HA -0.068 nan 4.420 nan 0.000 0.219 113 P C 1.266 178.545 177.300 -0.034 0.000 1.146 113 P CA 1.487 64.489 63.100 -0.164 0.000 0.808 113 P CB 0.114 31.641 31.700 -0.288 0.000 0.779 114 D N -0.311 120.083 120.400 -0.010 0.000 2.277 114 D HA -0.106 4.534 4.640 0.000 0.000 0.208 114 D C 1.222 177.550 176.300 0.047 0.000 0.962 114 D CA 0.880 54.892 54.000 0.020 0.000 0.865 114 D CB -0.405 40.405 40.800 0.017 0.000 0.939 114 D HN 0.222 nan 8.370 nan 0.000 0.510 115 K N 0.083 120.530 120.400 0.079 0.000 2.367 115 K HA 0.241 4.561 4.320 0.000 0.000 0.194 115 K C 0.726 177.391 176.600 0.109 0.000 1.027 115 K CA -0.102 56.262 56.287 0.129 0.000 1.075 115 K CB 0.959 33.603 32.500 0.239 0.000 0.845 115 K HN 0.162 nan 8.250 nan 0.000 0.529 116 L N 1.657 122.928 121.223 0.080 0.000 2.399 116 L HA 0.237 4.577 4.340 0.000 0.000 0.265 116 L C 0.478 177.374 176.870 0.044 0.000 1.089 116 L CA -1.117 53.755 54.840 0.054 0.000 0.802 116 L CB 1.123 43.222 42.059 0.067 0.000 1.180 116 L HN -0.162 nan 8.230 nan 0.000 0.454 117 V N 0.384 120.319 119.914 0.034 0.000 2.521 117 V HA 0.142 4.262 4.120 0.000 0.000 0.286 117 V C 1.075 177.205 176.094 0.061 0.000 1.034 117 V CA -0.024 62.300 62.300 0.040 0.000 1.045 117 V CB 0.692 32.531 31.823 0.028 0.000 0.974 117 V HN 0.772 nan 8.190 nan 0.000 0.480 118 R N 3.513 124.049 120.500 0.060 0.000 2.240 118 R HA 0.194 4.534 4.340 0.000 0.000 0.203 118 R C 2.269 178.621 176.300 0.086 0.000 1.011 118 R CA 1.192 57.334 56.100 0.070 0.000 1.007 118 R CB -0.183 30.149 30.300 0.053 0.000 0.911 118 R HN 0.973 nan 8.270 nan 0.000 0.468 119 A N 0.910 123.781 122.820 0.084 0.000 1.858 119 A HA -0.120 4.200 4.320 0.000 0.000 0.216 119 A C 2.279 179.962 177.584 0.165 0.000 1.190 119 A CA 1.756 53.853 52.037 0.100 0.000 0.617 119 A CB -0.689 18.361 19.000 0.084 0.000 0.827 119 A HN 0.376 nan 8.150 nan 0.000 0.443 120 A N -0.380 122.553 122.820 0.188 0.000 1.930 120 A HA 0.262 4.582 4.320 0.000 0.000 0.217 120 A C 2.399 180.220 177.584 0.395 0.000 1.175 120 A CA 1.777 54.007 52.037 0.322 0.000 0.627 120 A CB -0.889 18.185 19.000 0.123 0.000 0.815 120 A HN 1.090 nan 8.150 nan 0.000 0.443 121 A N -0.745 122.214 122.820 0.232 0.000 2.172 121 A HA -0.012 4.308 4.320 0.000 0.000 0.216 121 A C 1.809 179.509 177.584 0.194 0.000 1.154 121 A CA 1.755 53.922 52.037 0.217 0.000 0.701 121 A CB -0.319 18.760 19.000 0.131 0.000 0.789 121 A HN 0.495 nan 8.150 nan 0.000 0.465 122 E N 0.303 120.600 120.200 0.162 0.000 2.158 122 E HA 0.002 4.352 4.350 0.000 0.000 0.191 122 E C 0.589 177.215 176.600 0.045 0.000 0.982 122 E CA 0.842 57.298 56.400 0.094 0.000 0.823 122 E CB 0.025 29.766 29.700 0.068 0.000 0.766 122 E HN 0.652 nan 8.360 nan 0.000 0.468 123 K N -0.087 120.332 120.400 0.032 0.000 2.148 123 K HA 0.423 4.743 4.320 0.000 0.000 0.239 123 K C -0.185 176.170 176.600 -0.407 0.000 1.018 123 K CA -0.662 55.476 56.287 -0.248 0.000 0.923 123 K CB 0.997 33.197 32.500 -0.499 0.000 1.117 123 K HN -0.126 nan 8.250 nan 0.000 0.477 124 R N 0.450 120.578 120.500 -0.621 0.000 2.474 124 R HA 0.388 4.729 4.340 0.000 0.000 0.295 124 R C -0.973 174.870 176.300 -0.762 0.000 0.980 124 R CA -0.587 55.229 56.100 -0.474 0.000 0.934 124 R CB 0.854 31.011 30.300 -0.238 0.000 1.101 124 R HN 0.538 nan 8.270 nan 0.000 0.469 125 W N 0.340 121.626 121.300 -0.023 0.000 3.032 125 W HA 0.250 4.910 4.660 -0.000 0.000 0.341 125 W C 0.159 176.646 176.519 -0.053 0.000 1.202 125 W CA -0.583 56.737 57.345 -0.043 0.000 1.132 125 W CB 0.971 30.402 29.460 -0.048 0.000 1.465 125 W HN 0.623 nan 8.180 nan 0.000 0.576 126 D N -1.013 119.505 120.400 0.197 0.000 2.516 126 D HA 0.161 4.802 4.640 0.000 0.000 0.241 126 D C 0.219 176.540 176.300 0.035 0.000 1.246 126 D CA -0.098 53.948 54.000 0.076 0.000 0.808 126 D CB 0.321 41.147 40.800 0.043 0.000 1.147 126 D HN 0.053 nan 8.370 nan 0.000 0.527 127 R N 0.314 120.853 120.500 0.066 0.000 2.750 127 R HA 0.725 5.065 4.340 0.000 0.000 0.281 127 R C -1.226 175.061 176.300 -0.021 0.000 0.972 127 R CA -0.872 55.246 56.100 0.030 0.000 0.912 127 R CB 2.871 33.236 30.300 0.107 0.000 1.187 127 R HN -0.109 nan 8.270 nan 0.000 0.464 128 V N 2.357 122.211 119.914 -0.099 0.000 2.567 128 V HA 0.307 4.427 4.120 0.000 0.000 0.298 128 V C -0.473 175.507 176.094 -0.190 0.000 1.047 128 V CA -0.860 61.313 62.300 -0.212 0.000 0.880 128 V CB 2.291 33.820 31.823 -0.491 0.000 1.009 128 V HN 0.574 nan 8.190 nan 0.000 0.429 129 K N 5.296 125.561 120.400 -0.224 0.000 2.240 129 K HA 0.716 5.036 4.320 0.000 0.000 0.271 129 K C -1.183 175.320 176.600 -0.161 0.000 1.018 129 K CA -0.507 55.590 56.287 -0.318 0.000 0.874 129 K CB 1.109 33.211 32.500 -0.664 0.000 1.098 129 K HN 0.643 nan 8.250 nan 0.000 0.458 130 I N 4.736 125.248 120.570 -0.098 0.000 2.362 130 I HA 0.247 4.417 4.170 0.000 0.000 0.289 130 I C -0.785 175.370 176.117 0.063 0.000 0.994 130 I CA -1.151 60.158 61.300 0.015 0.000 1.158 130 I CB 1.884 39.941 38.000 0.096 0.000 1.315 130 I HN 0.225 nan 8.210 nan 0.000 0.451 131 V N 5.460 125.405 119.914 0.052 0.000 2.417 131 V HA 0.366 4.486 4.120 0.000 0.000 0.291 131 V C -0.276 175.885 176.094 0.112 0.000 1.024 131 V CA -0.496 61.855 62.300 0.084 0.000 0.861 131 V CB 1.477 33.312 31.823 0.021 0.000 0.985 131 V HN 0.805 nan 8.190 nan 0.000 0.436 132 C N 3.528 122.927 119.300 0.166 0.000 2.382 132 C HA 0.790 5.250 4.460 0.000 0.000 0.327 132 C C 0.564 175.705 174.990 0.251 0.000 1.250 132 C CA -0.425 58.702 59.018 0.181 0.000 1.707 132 C CB 1.178 29.024 27.740 0.177 0.000 2.272 132 C HN 0.887 nan 8.230 nan 0.000 0.506 133 S N 1.402 117.169 115.700 0.112 0.000 2.542 133 S HA 0.686 5.157 4.470 0.000 0.000 0.293 133 S C -0.857 173.492 174.600 -0.418 0.000 1.089 133 S CA -0.398 57.780 58.200 -0.037 0.000 0.961 133 S CB 1.713 64.957 63.200 0.072 0.000 1.062 133 S HN 0.728 nan 8.310 nan 0.000 0.483 134 Q N 1.743 121.134 119.800 -0.681 0.000 3.412 134 Q HA 0.396 4.736 4.340 0.000 0.000 0.219 134 Q C -2.661 173.074 176.000 -0.441 0.000 0.913 134 Q CA -1.508 53.869 55.803 -0.711 0.000 0.722 134 Q CB 1.093 29.056 28.738 -1.292 0.000 1.385 134 Q HN 0.249 nan 8.270 nan 0.000 0.461 135 P HA 0.060 nan 4.420 nan 0.000 0.240 135 P C -0.032 177.023 177.300 -0.408 0.000 1.190 135 P CA 0.586 63.421 63.100 -0.441 0.000 0.781 135 P CB 0.201 31.557 31.700 -0.574 0.000 0.931 136 Y N -0.972 119.291 120.300 -0.062 0.000 2.500 136 Y HA 0.318 4.869 4.550 0.001 0.000 0.270 136 Y C 1.001 176.866 175.900 -0.057 0.000 1.134 136 Y CA -0.020 58.050 58.100 -0.050 0.000 1.293 136 Y CB 0.141 38.565 38.460 -0.059 0.000 1.063 136 Y HN -0.119 nan 8.280 nan 0.000 0.534 137 S N -0.228 115.483 115.700 0.019 0.000 2.603 137 S HA 0.414 4.884 4.470 0.000 0.000 0.274 137 S C -0.456 174.134 174.600 -0.017 0.000 1.168 137 S CA -0.826 57.378 58.200 0.006 0.000 0.963 137 S CB 0.988 64.192 63.200 0.008 0.000 1.078 137 S HN 0.233 nan 8.310 nan 0.000 0.477 138 K N 2.347 122.750 120.400 0.006 0.000 2.399 138 K HA 0.236 4.556 4.320 0.000 0.000 0.204 138 K C 0.139 176.758 176.600 0.032 0.000 1.023 138 K CA -0.204 56.097 56.287 0.022 0.000 1.127 138 K CB 0.353 32.863 32.500 0.017 0.000 0.856 138 K HN 0.495 nan 8.250 nan 0.000 0.514 139 D N 0.537 120.952 120.400 0.026 0.000 2.224 139 D HA -0.019 4.621 4.640 0.000 0.000 0.205 139 D C 0.127 176.445 176.300 0.029 0.000 0.965 139 D CA 0.862 54.876 54.000 0.023 0.000 0.852 139 D CB 0.363 41.172 40.800 0.016 0.000 0.947 139 D HN -0.049 nan 8.370 nan 0.000 0.494 140 S N -0.168 115.559 115.700 0.045 0.000 2.564 140 S HA 0.485 4.955 4.470 0.000 0.000 0.274 140 S C -2.700 171.950 174.600 0.085 0.000 1.124 140 S CA -1.220 57.008 58.200 0.046 0.000 0.869 140 S CB 2.605 65.823 63.200 0.031 0.000 1.105 140 S HN -0.189 nan 8.310 nan 0.000 0.472 141 P HA 0.426 nan 4.420 nan 0.000 0.269 141 P C -0.958 176.337 177.300 -0.009 0.000 1.209 141 P CA -0.160 62.916 63.100 -0.040 0.000 0.776 141 P CB 0.129 31.775 31.700 -0.091 0.000 0.876 142 F N -0.565 119.268 119.950 -0.196 0.000 2.664 142 F HA 0.919 5.447 4.527 0.002 0.000 0.317 142 F C 0.224 175.796 175.800 -0.381 0.000 1.108 142 F CA -0.554 57.304 58.000 -0.236 0.000 0.957 142 F CB 1.187 40.077 39.000 -0.184 0.000 1.365 142 F HN 0.587 nan 8.300 nan 0.000 0.475 143 G N 0.407 109.051 108.800 -0.259 0.000 2.552 143 G HA2 0.392 4.352 3.960 0.000 0.000 0.137 143 G HA3 0.392 4.352 3.960 0.000 0.000 0.137 143 G C -2.302 172.424 174.900 -0.289 0.000 1.135 143 G CA -0.784 43.971 45.100 -0.575 0.000 1.047 143 G HN 0.798 nan 8.290 nan 0.000 0.501 144 L N 0.353 121.441 121.223 -0.224 0.000 2.354 144 L HA 0.600 4.940 4.340 0.000 0.000 0.264 144 L C 1.365 178.237 176.870 0.003 0.000 1.008 144 L CA -0.584 54.210 54.840 -0.077 0.000 0.819 144 L CB 2.137 44.222 42.059 0.043 0.000 1.339 144 L HN 0.615 nan 8.230 nan 0.000 0.420 145 S N 1.104 116.799 115.700 -0.007 0.000 2.387 145 S HA 0.207 4.677 4.470 0.000 0.000 0.221 145 S C -0.074 174.696 174.600 0.284 0.000 1.041 145 S CA 0.466 58.747 58.200 0.136 0.000 0.959 145 S CB 0.262 63.577 63.200 0.191 0.000 0.843 145 S HN 0.467 nan 8.310 nan 0.000 0.488 146 F N -1.385 118.610 119.950 0.075 0.000 2.779 146 F HA 0.789 5.316 4.527 -0.000 0.000 0.316 146 F C -1.304 174.516 175.800 0.033 0.000 1.164 146 F CA -1.218 56.822 58.000 0.066 0.000 0.924 146 F CB 1.556 40.592 39.000 0.061 0.000 1.348 146 F HN -0.186 nan 8.300 nan 0.000 0.467 147 V N 1.492 121.522 119.914 0.193 0.000 2.817 147 V HA 0.616 4.736 4.120 0.000 0.000 0.303 147 V C -1.514 174.574 176.094 -0.011 0.000 1.151 147 V CA -0.548 61.722 62.300 -0.050 0.000 0.929 147 V CB 2.283 34.038 31.823 -0.113 0.000 1.030 147 V HN 0.909 nan 8.190 nan 0.000 0.427 148 R N 5.152 125.552 120.500 -0.166 0.000 2.476 148 R HA 0.591 4.931 4.340 0.000 0.000 0.305 148 R C -1.689 174.280 176.300 -0.553 0.000 0.965 148 R CA -0.365 55.605 56.100 -0.217 0.000 0.867 148 R CB 1.952 32.246 30.300 -0.010 0.000 1.176 148 R HN 0.597 nan 8.270 nan 0.000 0.447 149 F N 2.245 122.095 119.950 -0.166 0.000 2.425 149 F HA 0.441 4.968 4.527 -0.000 0.000 0.331 149 F C 0.753 176.363 175.800 -0.317 0.000 1.085 149 F CA -0.499 57.429 58.000 -0.119 0.000 1.028 149 F CB 1.306 40.302 39.000 -0.007 0.000 1.177 149 F HN 0.235 nan 8.300 nan 0.000 0.487 150 H N 0.010 119.263 119.070 0.305 0.000 2.679 150 H HA 0.361 4.918 4.556 0.001 0.000 0.360 150 H C -0.664 174.806 175.328 0.236 0.000 1.105 150 H CA -0.875 55.308 56.048 0.225 0.000 1.196 150 H CB 2.073 31.951 29.762 0.194 0.000 1.636 150 H HN 0.638 nan 8.280 nan 0.000 0.531 151 S N 2.515 118.377 115.700 0.271 0.000 2.632 151 S HA 0.357 4.827 4.470 0.000 0.000 0.267 151 S C -2.637 172.044 174.600 0.134 0.000 1.276 151 S CA -1.470 56.851 58.200 0.203 0.000 0.998 151 S CB 1.100 64.377 63.200 0.129 0.000 0.953 151 S HN 0.303 nan 8.310 nan 0.000 0.547 152 P HA 0.272 nan 4.420 nan 0.000 0.266 152 P C -2.233 174.987 177.300 -0.133 0.000 1.195 152 P CA -0.671 62.367 63.100 -0.102 0.000 0.768 152 P CB -0.539 31.190 31.700 0.048 0.000 0.838 153 P HA 0.000 nan 4.420 nan 0.000 0.216 153 P CA 0.000 63.020 63.100 -0.133 0.000 0.800 153 P CB 0.000 31.599 31.700 -0.168 0.000 0.726