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 1k6k_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLNQELELSL NMAFARAREH RHEFMTVEHL LLALLSNPSA REALEACSVD DATA SEQUENCE LVALRQELEA FIEQTTPVLP ASEEERDTQP TLSFQRVLQR AVFHVQSSGR DATA SEQUENCE NEVTGANVLV AIFSEQESQA AYLLRKHEVS RLDVVNFISH GT 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.030 0.000 1.140 1 M CA 0.000 55.277 55.300 -0.039 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.032 0.000 1.302 2 L N 4.008 125.217 121.223 -0.024 0.000 2.319 2 L HA 0.458 4.798 4.340 -0.000 0.000 0.280 2 L C 0.718 177.585 176.870 -0.005 0.000 1.099 2 L CA 0.220 55.053 54.840 -0.012 0.000 0.828 2 L CB 0.550 42.607 42.059 -0.004 0.000 1.150 2 L HN 0.752 nan 8.230 nan 0.000 0.442 3 N N 3.099 121.799 118.700 -0.000 0.000 2.399 3 N HA -0.046 4.694 4.740 -0.000 0.000 0.250 3 N C 0.658 176.173 175.510 0.008 0.000 1.272 3 N CA -0.218 52.834 53.050 0.003 0.000 0.928 3 N CB 0.559 39.050 38.487 0.006 0.000 1.158 3 N HN 0.728 nan 8.380 nan 0.000 0.463 4 Q N 0.211 120.016 119.800 0.008 0.000 2.077 4 Q HA -0.246 4.094 4.340 -0.000 0.000 0.206 4 Q C 0.900 176.911 176.000 0.017 0.000 0.989 4 Q CA 2.041 57.851 55.803 0.011 0.000 0.853 4 Q CB 0.025 28.769 28.738 0.010 0.000 0.907 4 Q HN 0.721 nan 8.270 nan 0.000 0.418 5 E N 0.024 120.236 120.200 0.019 0.000 2.150 5 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 5 E C 1.617 178.234 176.600 0.030 0.000 0.985 5 E CA 0.729 57.144 56.400 0.025 0.000 0.814 5 E CB -0.091 29.623 29.700 0.025 0.000 0.752 5 E HN 0.315 nan 8.360 nan 0.000 0.466 6 L N 0.756 121.995 121.223 0.026 0.000 2.131 6 L HA -0.032 4.308 4.340 -0.000 0.000 0.206 6 L C 2.040 178.937 176.870 0.044 0.000 1.087 6 L CA 1.750 56.609 54.840 0.031 0.000 0.767 6 L CB -0.347 41.725 42.059 0.020 0.000 0.917 6 L HN 0.093 nan 8.230 nan 0.000 0.441 7 E N -0.615 119.605 120.200 0.034 0.000 2.085 7 E HA -0.278 4.072 4.350 -0.000 0.000 0.194 7 E C 2.192 178.821 176.600 0.048 0.000 0.994 7 E CA 1.638 58.059 56.400 0.035 0.000 0.801 7 E CB -0.226 29.484 29.700 0.016 0.000 0.743 7 E HN 0.462 nan 8.360 nan 0.000 0.453 8 L N 0.641 121.890 121.223 0.044 0.000 2.017 8 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 8 L C 2.480 179.395 176.870 0.074 0.000 1.073 8 L CA 2.383 57.253 54.840 0.050 0.000 0.745 8 L CB -0.969 41.114 42.059 0.040 0.000 0.894 8 L HN 0.089 nan 8.230 nan 0.000 0.432 9 S N -0.729 115.015 115.700 0.073 0.000 2.365 9 S HA -0.211 4.259 4.470 -0.000 0.000 0.225 9 S C 2.064 176.752 174.600 0.145 0.000 1.039 9 S CA 1.905 60.158 58.200 0.089 0.000 1.033 9 S CB -0.530 62.710 63.200 0.066 0.000 0.887 9 S HN 0.504 nan 8.310 nan 0.000 0.447 10 L N 1.371 122.695 121.223 0.168 0.000 2.083 10 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 10 L C 2.462 179.540 176.870 0.346 0.000 1.083 10 L CA 1.215 56.232 54.840 0.295 0.000 0.752 10 L CB -0.790 41.429 42.059 0.267 0.000 0.899 10 L HN 0.355 nan 8.230 nan 0.000 0.433 11 N N -0.372 118.441 118.700 0.188 0.000 2.188 11 N HA -0.119 4.621 4.740 -0.000 0.000 0.184 11 N C 1.842 177.469 175.510 0.196 0.000 1.018 11 N CA 1.161 54.299 53.050 0.147 0.000 0.858 11 N CB -0.094 38.429 38.487 0.059 0.000 0.989 11 N HN 0.248 nan 8.380 nan 0.000 0.426 12 M N 0.594 120.293 119.600 0.165 0.000 2.229 12 M HA 0.047 4.527 4.480 -0.000 0.000 0.264 12 M C 2.126 178.531 176.300 0.175 0.000 1.063 12 M CA 0.553 55.938 55.300 0.143 0.000 1.114 12 M CB -1.078 31.585 32.600 0.105 0.000 1.387 12 M HN 0.064 nan 8.290 nan 0.000 0.420 13 A N -0.145 122.811 122.820 0.225 0.000 1.877 13 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 13 A C 2.001 179.688 177.584 0.171 0.000 1.186 13 A CA 1.368 53.533 52.037 0.215 0.000 0.620 13 A CB -0.978 18.191 19.000 0.282 0.000 0.822 13 A HN 0.338 nan 8.150 nan 0.000 0.443 14 F N 0.257 120.266 119.950 0.098 0.000 2.134 14 F HA -0.111 4.416 4.527 -0.000 0.000 0.299 14 F C 2.823 178.652 175.800 0.050 0.000 1.097 14 F CA 1.124 59.152 58.000 0.047 0.000 1.264 14 F CB -0.545 38.468 39.000 0.023 0.000 1.001 14 F HN 0.260 nan 8.300 nan 0.000 0.479 15 A N -0.043 122.923 122.820 0.244 0.000 1.908 15 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 15 A C 2.333 179.989 177.584 0.121 0.000 1.181 15 A CA 1.913 54.039 52.037 0.149 0.000 0.627 15 A CB -0.839 18.232 19.000 0.118 0.000 0.818 15 A HN 0.351 nan 8.150 nan 0.000 0.445 16 R N -0.400 120.179 120.500 0.131 0.000 2.073 16 R HA -0.104 4.236 4.340 -0.000 0.000 0.234 16 R C 2.302 178.687 176.300 0.142 0.000 1.134 16 R CA 1.534 57.719 56.100 0.142 0.000 0.952 16 R CB -0.443 29.927 30.300 0.117 0.000 0.850 16 R HN 0.425 nan 8.270 nan 0.000 0.433 17 A N 1.131 124.013 122.820 0.103 0.000 1.933 17 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 17 A C 2.181 179.771 177.584 0.011 0.000 1.175 17 A CA 1.421 53.500 52.037 0.069 0.000 0.628 17 A CB -0.404 18.598 19.000 0.002 0.000 0.814 17 A HN 0.387 nan 8.150 nan 0.000 0.444 18 R N -0.840 119.683 120.500 0.038 0.000 2.092 18 R HA -0.128 4.212 4.340 -0.000 0.000 0.231 18 R C 2.215 178.512 176.300 -0.006 0.000 1.119 18 R CA 1.438 57.553 56.100 0.025 0.000 0.970 18 R CB -0.251 30.083 30.300 0.057 0.000 0.864 18 R HN 0.598 nan 8.270 nan 0.000 0.440 19 E N 0.284 120.488 120.200 0.008 0.000 2.051 19 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 19 E C 1.308 177.810 176.600 -0.163 0.000 0.991 19 E CA 1.533 57.901 56.400 -0.054 0.000 0.799 19 E CB -0.012 29.675 29.700 -0.023 0.000 0.748 19 E HN 0.416 nan 8.360 nan 0.000 0.449 20 H N -0.470 118.452 119.070 -0.246 0.000 2.551 20 H HA 0.310 4.866 4.556 -0.000 0.000 0.266 20 H C 0.112 175.232 175.328 -0.347 0.000 0.977 20 H CA 0.799 56.606 56.048 -0.403 0.000 1.163 20 H CB 0.168 29.391 29.762 -0.898 0.000 1.381 20 H HN 0.058 nan 8.280 nan 0.000 0.581 21 R N 0.309 120.736 120.500 -0.121 0.000 3.651 21 R HA -0.203 4.137 4.340 -0.000 0.000 0.292 21 R C -0.986 175.307 176.300 -0.011 0.000 1.161 21 R CA 0.254 56.320 56.100 -0.058 0.000 0.787 21 R CB -2.739 27.533 30.300 -0.048 0.000 1.249 21 R HN 0.617 nan 8.270 nan 0.000 0.476 22 H N 0.326 119.380 119.070 -0.028 0.000 2.803 22 H HA 0.026 4.582 4.556 -0.000 0.000 0.330 22 H C 1.193 176.405 175.328 -0.194 0.000 1.057 22 H CA -0.297 55.673 56.048 -0.130 0.000 1.458 22 H CB 0.861 30.561 29.762 -0.103 0.000 1.470 22 H HN 0.232 nan 8.280 nan 0.000 0.560 23 E N 3.151 123.255 120.200 -0.161 0.000 2.150 23 E HA -0.073 4.277 4.350 -0.000 0.000 0.193 23 E C -0.350 176.212 176.600 -0.064 0.000 0.985 23 E CA 0.827 57.154 56.400 -0.122 0.000 0.814 23 E CB 0.301 29.947 29.700 -0.089 0.000 0.752 23 E HN 0.433 nan 8.360 nan 0.000 0.466 24 F N -2.018 117.857 119.950 -0.124 0.000 2.662 24 F HA 0.574 5.101 4.527 -0.000 0.000 0.312 24 F C -0.882 174.650 175.800 -0.446 0.000 1.113 24 F CA -1.480 56.381 58.000 -0.232 0.000 0.951 24 F CB 1.117 40.018 39.000 -0.165 0.000 1.344 24 F HN -0.386 nan 8.300 nan 0.000 0.462 25 M N 2.377 121.827 119.600 -0.249 0.000 2.253 25 M HA 0.438 4.918 4.480 -0.000 0.000 0.314 25 M C -0.552 175.675 176.300 -0.122 0.000 1.019 25 M CA -0.568 54.351 55.300 -0.634 0.000 0.932 25 M CB 2.523 34.676 32.600 -0.745 0.000 1.606 25 M HN 0.951 nan 8.290 nan 0.000 0.430 26 T N -1.305 113.318 114.554 0.115 0.000 2.889 26 T HA 0.321 4.671 4.350 -0.000 0.000 0.278 26 T C 0.841 175.769 174.700 0.381 0.000 0.995 26 T CA -0.804 61.480 62.100 0.307 0.000 0.966 26 T CB 1.301 70.367 68.868 0.330 0.000 1.237 26 T HN 0.435 nan 8.240 nan 0.000 0.591 27 V N 0.627 120.677 119.914 0.227 0.000 2.720 27 V HA -0.080 4.040 4.120 -0.000 0.000 0.256 27 V C 2.271 178.417 176.094 0.087 0.000 1.082 27 V CA 2.110 64.463 62.300 0.088 0.000 1.101 27 V CB -1.176 30.655 31.823 0.014 0.000 0.693 27 V HN 0.883 nan 8.190 nan 0.000 0.479 28 E N -0.312 119.987 120.200 0.165 0.000 2.072 28 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 28 E C 2.043 178.702 176.600 0.098 0.000 0.985 28 E CA 1.713 58.176 56.400 0.106 0.000 0.801 28 E CB -0.365 29.439 29.700 0.173 0.000 0.750 28 E HN 0.814 nan 8.360 nan 0.000 0.452 29 H N -0.495 118.635 119.070 0.099 0.000 2.387 29 H HA -0.087 4.469 4.556 -0.000 0.000 0.299 29 H C 1.785 177.167 175.328 0.090 0.000 1.090 29 H CA 1.227 57.332 56.048 0.095 0.000 1.332 29 H CB -0.188 29.651 29.762 0.128 0.000 1.386 29 H HN 0.063 nan 8.280 nan 0.000 0.516 30 L N 0.018 121.362 121.223 0.201 0.000 2.017 30 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 30 L C 2.135 178.988 176.870 -0.029 0.000 1.073 30 L CA 1.275 56.114 54.840 -0.001 0.000 0.745 30 L CB -0.811 41.065 42.059 -0.305 0.000 0.894 30 L HN 0.278 nan 8.230 nan 0.000 0.432 31 L N -0.934 120.262 121.223 -0.045 0.000 2.046 31 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 31 L C 2.324 179.166 176.870 -0.047 0.000 1.077 31 L CA 1.821 56.619 54.840 -0.071 0.000 0.747 31 L CB -0.908 41.088 42.059 -0.104 0.000 0.896 31 L HN 0.399 nan 8.230 nan 0.000 0.432 32 L N 0.049 121.254 121.223 -0.029 0.000 2.012 32 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 32 L C 2.537 179.406 176.870 -0.003 0.000 1.073 32 L CA 2.196 57.018 54.840 -0.029 0.000 0.748 32 L CB -1.219 40.814 42.059 -0.043 0.000 0.891 32 L HN 0.288 nan 8.230 nan 0.000 0.431 33 A N -0.491 122.347 122.820 0.029 0.000 1.908 33 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 33 A C 2.246 179.846 177.584 0.027 0.000 1.181 33 A CA 2.102 54.168 52.037 0.050 0.000 0.627 33 A CB -1.012 18.045 19.000 0.094 0.000 0.818 33 A HN 0.539 nan 8.150 nan 0.000 0.445 34 L N -0.473 120.754 121.223 0.006 0.000 2.275 34 L HA -0.100 4.240 4.340 -0.000 0.000 0.215 34 L C 2.123 178.989 176.870 -0.006 0.000 1.119 34 L CA 0.414 55.252 54.840 -0.003 0.000 0.790 34 L CB -0.497 41.549 42.059 -0.023 0.000 0.919 34 L HN 0.376 nan 8.230 nan 0.000 0.443 35 L N -1.074 120.140 121.223 -0.016 0.000 2.353 35 L HA -0.141 4.199 4.340 -0.000 0.000 0.220 35 L C 1.951 178.816 176.870 -0.008 0.000 1.133 35 L CA 0.748 55.575 54.840 -0.021 0.000 0.798 35 L CB -0.333 41.705 42.059 -0.035 0.000 0.922 35 L HN 0.175 nan 8.230 nan 0.000 0.445 36 S N -1.299 114.404 115.700 0.004 0.000 2.539 36 S HA 0.057 4.527 4.470 -0.000 0.000 0.221 36 S C 0.675 175.286 174.600 0.019 0.000 0.987 36 S CA -0.341 57.866 58.200 0.012 0.000 0.929 36 S CB -0.154 63.058 63.200 0.019 0.000 0.832 36 S HN 0.356 nan 8.310 nan 0.000 0.492 37 N N 2.457 121.168 118.700 0.019 0.000 2.430 37 N HA 0.130 4.870 4.740 -0.000 0.000 0.265 37 N C -2.335 173.191 175.510 0.026 0.000 1.100 37 N CA -1.628 51.436 53.050 0.024 0.000 0.961 37 N CB 1.520 40.021 38.487 0.024 0.000 1.075 37 N HN -0.107 nan 8.380 nan 0.000 0.478 38 P HA -0.164 nan 4.420 nan 0.000 0.215 38 P C 1.477 178.807 177.300 0.050 0.000 1.157 38 P CA 1.218 64.339 63.100 0.036 0.000 0.874 38 P CB 0.243 31.964 31.700 0.034 0.000 0.790 39 S N -1.168 114.564 115.700 0.053 0.000 2.348 39 S HA -0.160 4.310 4.470 -0.000 0.000 0.221 39 S C 1.982 176.634 174.600 0.086 0.000 1.033 39 S CA 1.500 59.745 58.200 0.075 0.000 1.010 39 S CB -1.062 62.172 63.200 0.058 0.000 0.891 39 S HN 0.072 nan 8.310 nan 0.000 0.442 40 A N 1.878 124.732 122.820 0.056 0.000 1.930 40 A HA -0.005 4.315 4.320 -0.000 0.000 0.217 40 A C 2.231 179.832 177.584 0.029 0.000 1.175 40 A CA 1.455 53.520 52.037 0.048 0.000 0.627 40 A CB -0.732 18.284 19.000 0.025 0.000 0.815 40 A HN 0.622 nan 8.150 nan 0.000 0.443 41 R N -0.174 120.337 120.500 0.018 0.000 2.081 41 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 41 R C 2.116 178.405 176.300 -0.019 0.000 1.131 41 R CA 1.750 57.849 56.100 -0.002 0.000 0.960 41 R CB -0.357 29.945 30.300 0.002 0.000 0.856 41 R HN 0.667 nan 8.270 nan 0.000 0.436 42 E N -0.182 120.024 120.200 0.010 0.000 2.118 42 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 42 E C 1.724 178.230 176.600 -0.156 0.000 0.992 42 E CA 1.253 57.650 56.400 -0.004 0.000 0.804 42 E CB -0.050 29.724 29.700 0.125 0.000 0.741 42 E HN 0.504 nan 8.360 nan 0.000 0.458 43 A N 0.734 123.510 122.820 -0.074 0.000 1.930 43 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 43 A C 2.164 179.612 177.584 -0.226 0.000 1.175 43 A CA 0.833 52.746 52.037 -0.205 0.000 0.627 43 A CB -0.448 18.607 19.000 0.091 0.000 0.815 43 A HN 0.234 nan 8.150 nan 0.000 0.443 44 L N -0.933 120.225 121.223 -0.108 0.000 2.109 44 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 44 L C 2.517 179.318 176.870 -0.114 0.000 1.086 44 L CA 1.343 56.135 54.840 -0.080 0.000 0.760 44 L CB -0.519 41.516 42.059 -0.041 0.000 0.910 44 L HN 0.437 nan 8.230 nan 0.000 0.437 45 E N 0.309 120.430 120.200 -0.132 0.000 2.110 45 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 45 E C 2.292 178.788 176.600 -0.173 0.000 0.988 45 E CA 1.079 57.406 56.400 -0.121 0.000 0.804 45 E CB -0.148 29.495 29.700 -0.095 0.000 0.745 45 E HN 0.481 nan 8.360 nan 0.000 0.458 46 A N 0.334 122.964 122.820 -0.316 0.000 2.019 46 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 46 A C 2.021 179.464 177.584 -0.235 0.000 1.164 46 A CA 0.956 52.761 52.037 -0.386 0.000 0.644 46 A CB -0.401 18.049 19.000 -0.916 0.000 0.805 46 A HN 0.360 nan 8.150 nan 0.000 0.449 47 C N -0.577 118.610 119.300 -0.187 0.000 2.625 47 C HA 0.426 4.886 4.460 -0.000 0.000 0.285 47 C C 1.587 176.538 174.990 -0.065 0.000 1.279 47 C CA 0.293 59.249 59.018 -0.103 0.000 1.698 47 C CB -1.666 26.031 27.740 -0.071 0.000 1.821 47 C HN 0.720 nan 8.230 nan 0.000 0.600 48 S N 0.408 116.065 115.700 -0.071 0.000 3.581 48 S HA -0.164 4.306 4.470 -0.000 0.000 0.354 48 S C 0.080 174.665 174.600 -0.025 0.000 1.059 48 S CA 0.209 58.382 58.200 -0.045 0.000 1.060 48 S CB -1.201 61.978 63.200 -0.035 0.000 0.908 48 S HN 0.484 nan 8.310 nan 0.000 0.475 49 V N 2.170 122.068 119.914 -0.026 0.000 2.583 49 V HA 0.245 4.365 4.120 -0.000 0.000 0.287 49 V C 0.767 176.861 176.094 -0.001 0.000 1.051 49 V CA -0.310 61.989 62.300 -0.002 0.000 1.010 49 V CB 1.466 33.286 31.823 -0.006 0.000 0.988 49 V HN 0.529 nan 8.190 nan 0.000 0.478 50 D N 4.115 124.532 120.400 0.028 0.000 2.416 50 D HA 0.133 4.773 4.640 -0.000 0.000 0.240 50 D C 1.018 177.313 176.300 -0.008 0.000 1.250 50 D CA 0.153 54.168 54.000 0.025 0.000 0.967 50 D CB 0.616 41.456 40.800 0.067 0.000 1.059 50 D HN 0.487 nan 8.370 nan 0.000 0.512 51 L N 2.868 124.074 121.223 -0.029 0.000 2.191 51 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 51 L C 2.314 179.151 176.870 -0.055 0.000 1.103 51 L CA 0.409 55.216 54.840 -0.054 0.000 0.769 51 L CB -0.112 41.922 42.059 -0.041 0.000 0.908 51 L HN 0.296 nan 8.230 nan 0.000 0.438 52 V N 0.158 120.055 119.914 -0.028 0.000 2.261 52 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 52 V C 2.769 178.850 176.094 -0.022 0.000 1.047 52 V CA 1.913 64.201 62.300 -0.019 0.000 1.015 52 V CB -0.884 30.937 31.823 -0.002 0.000 0.642 52 V HN 0.480 nan 8.190 nan 0.000 0.446 53 A N -0.161 122.657 122.820 -0.004 0.000 1.898 53 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 53 A C 2.160 179.687 177.584 -0.095 0.000 1.181 53 A CA 2.028 54.084 52.037 0.032 0.000 0.620 53 A CB -0.589 18.501 19.000 0.151 0.000 0.819 53 A HN 0.452 nan 8.150 nan 0.000 0.442 54 L N -0.060 120.987 121.223 -0.294 0.000 2.046 54 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 54 L C 2.408 179.126 176.870 -0.254 0.000 1.077 54 L CA 2.500 57.014 54.840 -0.542 0.000 0.747 54 L CB -0.671 41.106 42.059 -0.470 0.000 0.896 54 L HN 0.467 nan 8.230 nan 0.000 0.432 55 R N -0.929 119.483 120.500 -0.145 0.000 2.081 55 R HA -0.216 4.124 4.340 -0.000 0.000 0.235 55 R C 2.459 178.726 176.300 -0.055 0.000 1.131 55 R CA 1.861 57.909 56.100 -0.086 0.000 0.960 55 R CB -0.370 29.896 30.300 -0.056 0.000 0.856 55 R HN 0.618 nan 8.270 nan 0.000 0.436 56 Q N 0.262 120.040 119.800 -0.038 0.000 2.096 56 Q HA -0.245 4.095 4.340 -0.000 0.000 0.204 56 Q C 1.887 177.892 176.000 0.010 0.000 0.982 56 Q CA 2.096 57.895 55.803 -0.006 0.000 0.850 56 Q CB -0.002 28.742 28.738 0.010 0.000 0.901 56 Q HN 0.461 nan 8.270 nan 0.000 0.422 57 E N -0.435 119.770 120.200 0.008 0.000 2.106 57 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 57 E C 1.941 178.572 176.600 0.052 0.000 0.984 57 E CA 0.690 57.120 56.400 0.051 0.000 0.806 57 E CB 0.018 29.771 29.700 0.088 0.000 0.750 57 E HN 0.289 nan 8.360 nan 0.000 0.458 58 L N 1.517 122.735 121.223 -0.009 0.000 2.027 58 L HA -0.146 4.194 4.340 -0.000 0.000 0.206 58 L C 1.834 178.717 176.870 0.022 0.000 1.074 58 L CA 1.844 56.682 54.840 -0.003 0.000 0.745 58 L CB -0.351 41.669 42.059 -0.066 0.000 0.898 58 L HN 0.123 nan 8.230 nan 0.000 0.433 59 E N -0.775 119.419 120.200 -0.010 0.000 2.110 59 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 59 E C 2.140 178.734 176.600 -0.009 0.000 0.988 59 E CA 1.069 57.452 56.400 -0.029 0.000 0.804 59 E CB -0.253 29.433 29.700 -0.023 0.000 0.745 59 E HN 0.618 nan 8.360 nan 0.000 0.458 60 A N 1.043 123.881 122.820 0.030 0.000 1.873 60 A HA -0.178 4.142 4.320 -0.000 0.000 0.215 60 A C 1.977 179.585 177.584 0.040 0.000 1.186 60 A CA 1.036 53.095 52.037 0.037 0.000 0.616 60 A CB -0.724 18.311 19.000 0.058 0.000 0.823 60 A HN 0.340 nan 8.150 nan 0.000 0.442 61 F N 0.577 120.499 119.950 -0.047 0.000 2.171 61 F HA -0.137 4.390 4.527 -0.000 0.000 0.300 61 F C 1.911 177.659 175.800 -0.086 0.000 1.090 61 F CA 1.594 59.565 58.000 -0.049 0.000 1.293 61 F CB -0.159 38.820 39.000 -0.035 0.000 1.013 61 F HN 0.182 nan 8.300 nan 0.000 0.486 62 I N 0.097 120.629 120.570 -0.064 0.000 2.179 62 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 62 I C 2.366 178.291 176.117 -0.320 0.000 1.088 62 I CA 1.225 62.370 61.300 -0.260 0.000 1.357 62 I CB -0.493 37.296 38.000 -0.352 0.000 1.051 62 I HN 0.105 nan 8.210 nan 0.000 0.409 63 E N 0.733 120.822 120.200 -0.185 0.000 2.077 63 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 63 E C 2.130 178.649 176.600 -0.135 0.000 0.989 63 E CA 1.350 57.691 56.400 -0.097 0.000 0.800 63 E CB -0.331 29.359 29.700 -0.018 0.000 0.746 63 E HN 0.625 nan 8.360 nan 0.000 0.452 64 Q N -0.253 119.440 119.800 -0.178 0.000 2.369 64 Q HA -0.045 4.295 4.340 -0.000 0.000 0.206 64 Q C 1.734 177.578 176.000 -0.260 0.000 0.963 64 Q CA 1.532 57.226 55.803 -0.182 0.000 0.894 64 Q CB 0.109 28.754 28.738 -0.155 0.000 0.965 64 Q HN 0.320 nan 8.270 nan 0.000 0.475 65 T N -4.613 109.706 114.554 -0.391 0.000 2.959 65 T HA 0.110 4.460 4.350 -0.000 0.000 0.254 65 T C 0.741 175.273 174.700 -0.281 0.000 1.003 65 T CA -0.264 61.604 62.100 -0.387 0.000 0.950 65 T CB 0.412 68.860 68.868 -0.700 0.000 1.090 65 T HN -0.138 nan 8.240 nan 0.000 0.503 66 T N 4.697 119.041 114.554 -0.350 0.000 2.771 66 T HA 0.514 4.864 4.350 -0.000 0.000 0.291 66 T C -2.724 171.753 174.700 -0.371 0.000 0.954 66 T CA -1.037 60.774 62.100 -0.482 0.000 1.045 66 T CB 1.259 69.676 68.868 -0.752 0.000 0.917 66 T HN 0.120 nan 8.240 nan 0.000 0.484 67 P HA 0.232 nan 4.420 nan 0.000 0.271 67 P C -0.892 176.340 177.300 -0.114 0.000 1.216 67 P CA -0.399 62.579 63.100 -0.203 0.000 0.771 67 P CB 0.498 32.091 31.700 -0.179 0.000 0.864 68 V N 5.055 124.956 119.914 -0.022 0.000 2.370 68 V HA 0.105 4.225 4.120 -0.000 0.000 0.279 68 V C 0.471 176.562 176.094 -0.005 0.000 1.029 68 V CA -0.897 61.417 62.300 0.025 0.000 0.870 68 V CB 1.314 33.160 31.823 0.038 0.000 0.984 68 V HN 0.500 nan 8.190 nan 0.000 0.451 69 L N 9.130 130.349 121.223 -0.008 0.000 2.628 69 L HA 0.153 4.493 4.340 -0.000 0.000 0.274 69 L C -1.607 175.258 176.870 -0.008 0.000 1.209 69 L CA -0.336 54.499 54.840 -0.009 0.000 0.930 69 L CB 0.768 42.822 42.059 -0.008 0.000 1.183 69 L HN 0.487 nan 8.230 nan 0.000 0.492 70 P HA -0.012 nan 4.420 nan 0.000 0.269 70 P C 0.248 177.544 177.300 -0.008 0.000 1.217 70 P CA -0.191 62.906 63.100 -0.006 0.000 0.783 70 P CB 0.472 32.170 31.700 -0.003 0.000 0.898 71 A N 1.909 124.724 122.820 -0.009 0.000 2.245 71 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 71 A C 1.531 179.111 177.584 -0.007 0.000 1.171 71 A CA 1.423 53.454 52.037 -0.010 0.000 0.688 71 A CB -1.364 17.629 19.000 -0.011 0.000 0.781 71 A HN 0.756 nan 8.150 nan 0.000 0.479 72 S N -0.559 115.138 115.700 -0.005 0.000 2.534 72 S HA 0.263 4.733 4.470 -0.000 0.000 0.241 72 S C 0.367 174.966 174.600 -0.002 0.000 1.334 72 S CA 0.218 58.416 58.200 -0.003 0.000 0.978 72 S CB 0.079 63.278 63.200 -0.000 0.000 0.925 72 S HN 0.411 nan 8.310 nan 0.000 0.522 73 E N -0.222 119.978 120.200 0.000 0.000 2.754 73 E HA 0.658 5.008 4.350 -0.000 0.000 0.224 73 E C -0.591 176.012 176.600 0.004 0.000 0.851 73 E CA -0.599 55.802 56.400 0.001 0.000 1.047 73 E CB -0.316 29.385 29.700 0.002 0.000 1.584 73 E HN 0.742 nan 8.360 nan 0.000 0.429 74 E N 0.059 120.262 120.200 0.005 0.000 9.118 74 E HA -0.288 4.062 4.350 -0.000 0.000 0.465 74 E C 0.063 176.670 176.600 0.010 0.000 1.357 74 E CA 1.222 57.627 56.400 0.008 0.000 2.356 74 E CB -0.359 29.346 29.700 0.009 0.000 1.026 74 E HN 0.641 nan 8.360 nan 0.000 0.393 75 E N -0.606 119.602 120.200 0.014 0.000 4.153 75 E HA -0.477 3.873 4.350 -0.000 0.000 0.193 75 E C 0.996 177.606 176.600 0.017 0.000 1.249 75 E CA 1.584 57.994 56.400 0.017 0.000 2.292 75 E CB -0.566 29.145 29.700 0.018 0.000 1.844 75 E HN 0.592 nan 8.360 nan 0.000 0.356 76 R N -0.045 120.462 120.500 0.013 0.000 1.206 76 R HA -0.224 4.116 4.340 -0.000 0.000 0.020 76 R C 0.435 176.747 176.300 0.020 0.000 0.960 76 R CA 2.391 58.498 56.100 0.013 0.000 1.963 76 R CB -1.957 28.351 30.300 0.014 0.000 0.163 76 R HN 0.550 nan 8.270 nan 0.000 0.724 77 D N 0.881 121.299 120.400 0.030 0.000 2.264 77 D HA 0.246 4.886 4.640 -0.000 0.000 0.249 77 D C -0.382 175.940 176.300 0.037 0.000 1.070 77 D CA 0.157 54.185 54.000 0.048 0.000 0.912 77 D CB 1.159 41.999 40.800 0.066 0.000 1.193 77 D HN 0.183 nan 8.370 nan 0.000 0.427 78 T N 1.086 115.658 114.554 0.029 0.000 2.868 78 T HA 0.310 4.660 4.350 -0.000 0.000 0.292 78 T C -0.715 173.958 174.700 -0.046 0.000 1.028 78 T CA -0.461 61.616 62.100 -0.038 0.000 1.059 78 T CB 0.474 69.264 68.868 -0.130 0.000 0.991 78 T HN 0.484 nan 8.240 nan 0.000 0.531 79 Q N 3.808 123.566 119.800 -0.071 0.000 2.337 79 Q HA 0.584 4.924 4.340 -0.000 0.000 0.270 79 Q C -2.896 172.990 176.000 -0.189 0.000 1.043 79 Q CA -2.308 53.451 55.803 -0.073 0.000 0.794 79 Q CB 2.088 30.823 28.738 -0.004 0.000 1.281 79 Q HN 0.330 nan 8.270 nan 0.000 0.446 80 P HA -0.016 nan 4.420 nan 0.000 0.271 80 P C -0.168 177.027 177.300 -0.175 0.000 1.216 80 P CA 0.174 62.977 63.100 -0.495 0.000 0.771 80 P CB 1.188 32.479 31.700 -0.682 0.000 0.864 81 T N 0.241 114.740 114.554 -0.092 0.000 2.810 81 T HA 0.127 4.477 4.350 -0.000 0.000 0.277 81 T C 1.303 176.026 174.700 0.039 0.000 0.973 81 T CA -0.699 61.368 62.100 -0.056 0.000 0.949 81 T CB 0.215 69.012 68.868 -0.118 0.000 1.075 81 T HN 0.150 nan 8.240 nan 0.000 0.537 82 L N 1.240 122.467 121.223 0.005 0.000 2.079 82 L HA -0.048 4.292 4.340 -0.000 0.000 0.210 82 L C 2.798 179.714 176.870 0.078 0.000 1.081 82 L CA 2.521 57.385 54.840 0.040 0.000 0.752 82 L CB -1.248 40.814 42.059 0.006 0.000 0.896 82 L HN 0.954 nan 8.230 nan 0.000 0.433 83 S N -1.509 114.235 115.700 0.074 0.000 2.383 83 S HA -0.250 4.220 4.470 -0.000 0.000 0.227 83 S C 2.125 176.800 174.600 0.125 0.000 1.026 83 S CA 1.224 59.473 58.200 0.081 0.000 0.981 83 S CB -1.334 61.906 63.200 0.066 0.000 0.818 83 S HN 0.482 nan 8.310 nan 0.000 0.472 84 F N 2.517 122.476 119.950 0.014 0.000 2.102 84 F HA -0.099 4.428 4.527 -0.000 0.000 0.298 84 F C 2.761 178.587 175.800 0.044 0.000 1.105 84 F CA 1.880 59.896 58.000 0.027 0.000 1.239 84 F CB -0.336 38.668 39.000 0.008 0.000 0.991 84 F HN 0.214 nan 8.300 nan 0.000 0.474 85 Q N -0.081 119.957 119.800 0.396 0.000 2.084 85 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 85 Q C 2.298 178.393 176.000 0.160 0.000 0.978 85 Q CA 1.523 57.495 55.803 0.281 0.000 0.844 85 Q CB -0.336 28.523 28.738 0.202 0.000 0.898 85 Q HN 0.434 nan 8.270 nan 0.000 0.426 86 R N 0.147 120.718 120.500 0.119 0.000 2.081 86 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 86 R C 2.345 178.689 176.300 0.073 0.000 1.131 86 R CA 1.390 57.545 56.100 0.091 0.000 0.960 86 R CB -0.429 29.912 30.300 0.068 0.000 0.856 86 R HN 0.122 nan 8.270 nan 0.000 0.436 87 V N 1.420 121.352 119.914 0.031 0.000 2.343 87 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 87 V C 2.244 178.331 176.094 -0.012 0.000 1.051 87 V CA 1.564 63.857 62.300 -0.012 0.000 1.036 87 V CB -0.415 31.356 31.823 -0.088 0.000 0.654 87 V HN 0.244 nan 8.190 nan 0.000 0.451 88 L N -0.344 120.866 121.223 -0.021 0.000 2.056 88 L HA -0.201 4.139 4.340 -0.000 0.000 0.207 88 L C 2.535 179.434 176.870 0.048 0.000 1.078 88 L CA 2.109 56.947 54.840 -0.002 0.000 0.749 88 L CB -0.508 41.575 42.059 0.041 0.000 0.901 88 L HN 0.325 nan 8.230 nan 0.000 0.433 89 Q N -0.730 119.136 119.800 0.110 0.000 2.124 89 Q HA -0.263 4.077 4.340 -0.000 0.000 0.202 89 Q C 2.421 178.578 176.000 0.261 0.000 0.977 89 Q CA 1.698 57.623 55.803 0.204 0.000 0.850 89 Q CB -0.121 28.777 28.738 0.267 0.000 0.901 89 Q HN 0.457 nan 8.270 nan 0.000 0.429 90 R N -0.423 120.185 120.500 0.179 0.000 2.073 90 R HA -0.152 4.188 4.340 -0.000 0.000 0.234 90 R C 2.079 178.480 176.300 0.168 0.000 1.134 90 R CA 1.362 57.570 56.100 0.180 0.000 0.952 90 R CB -0.331 30.039 30.300 0.117 0.000 0.850 90 R HN 0.296 nan 8.270 nan 0.000 0.433 91 A N 0.334 123.204 122.820 0.084 0.000 1.877 91 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 91 A C 2.299 179.912 177.584 0.048 0.000 1.186 91 A CA 1.602 53.665 52.037 0.044 0.000 0.620 91 A CB -0.727 18.269 19.000 -0.005 0.000 0.822 91 A HN 0.232 nan 8.150 nan 0.000 0.443 92 V N -1.206 118.694 119.914 -0.024 0.000 2.252 92 V HA -0.272 3.848 4.120 -0.000 0.000 0.249 92 V C 2.317 178.290 176.094 -0.203 0.000 1.056 92 V CA 2.317 64.515 62.300 -0.171 0.000 1.022 92 V CB -0.895 30.718 31.823 -0.352 0.000 0.641 92 V HN 0.579 nan 8.190 nan 0.000 0.445 93 F N -1.035 118.958 119.950 0.070 0.000 2.456 93 F HA -0.031 4.496 4.527 -0.000 0.000 0.298 93 F C 2.355 178.198 175.800 0.071 0.000 1.104 93 F CA 1.341 59.376 58.000 0.058 0.000 1.435 93 F CB -0.575 38.451 39.000 0.044 0.000 1.078 93 F HN 0.267 nan 8.300 nan 0.000 0.546 94 H N -0.248 118.912 119.070 0.150 0.000 2.395 94 H HA -0.034 4.522 4.556 -0.000 0.000 0.299 94 H C 2.146 177.506 175.328 0.053 0.000 1.070 94 H CA 1.479 57.583 56.048 0.093 0.000 1.356 94 H CB -0.116 29.689 29.762 0.071 0.000 1.401 94 H HN 0.113 nan 8.280 nan 0.000 0.524 95 V N 1.392 121.452 119.914 0.243 0.000 2.453 95 V HA -0.199 3.921 4.120 -0.000 0.000 0.247 95 V C 2.775 178.907 176.094 0.062 0.000 1.048 95 V CA 1.805 64.192 62.300 0.146 0.000 1.049 95 V CB -0.536 31.328 31.823 0.067 0.000 0.672 95 V HN 0.432 nan 8.190 nan 0.000 0.457 96 Q N 0.444 120.270 119.800 0.043 0.000 2.077 96 Q HA -0.180 4.160 4.340 -0.000 0.000 0.206 96 Q C 1.496 177.519 176.000 0.038 0.000 0.989 96 Q CA 1.660 57.484 55.803 0.035 0.000 0.853 96 Q CB -0.185 28.598 28.738 0.075 0.000 0.907 96 Q HN 0.583 nan 8.270 nan 0.000 0.418 97 S N 0.548 116.266 115.700 0.029 0.000 2.558 97 S HA -0.072 4.398 4.470 -0.000 0.000 0.287 97 S C -0.063 174.518 174.600 -0.031 0.000 1.321 97 S CA 0.361 58.548 58.200 -0.022 0.000 1.048 97 S CB 0.523 63.658 63.200 -0.108 0.000 0.844 97 S HN 0.459 nan 8.310 nan 0.000 0.512 98 S N 3.450 119.132 115.700 -0.029 0.000 4.001 98 S HA 0.128 4.598 4.470 -0.000 0.000 0.457 98 S C 0.630 175.217 174.600 -0.022 0.000 0.787 98 S CA 0.853 59.038 58.200 -0.024 0.000 1.758 98 S CB -1.588 61.594 63.200 -0.030 0.000 1.159 98 S HN 1.151 nan 8.310 nan 0.000 0.562 99 G N 4.879 113.674 108.800 -0.008 0.000 2.947 99 G HA2 0.461 4.421 3.960 -0.000 0.000 0.115 99 G HA3 0.461 4.421 3.960 -0.000 0.000 0.115 99 G C -0.869 174.031 174.900 0.000 0.000 1.214 99 G CA -0.756 44.344 45.100 -0.000 0.000 1.324 99 G HN 0.585 nan 8.290 nan 0.000 0.645 100 R N -0.146 120.359 120.500 0.008 0.000 2.843 100 R HA 0.609 4.949 4.340 -0.000 0.000 0.232 100 R C 0.884 177.184 176.300 0.001 0.000 1.305 100 R CA -0.303 55.797 56.100 0.001 0.000 1.096 100 R CB 0.239 30.539 30.300 -0.000 0.000 1.455 100 R HN 0.431 nan 8.270 nan 0.000 0.520 101 N N -0.393 118.305 118.700 -0.004 0.000 2.439 101 N HA 0.050 4.790 4.740 -0.000 0.000 0.176 101 N C -0.607 174.896 175.510 -0.012 0.000 1.029 101 N CA 0.466 53.511 53.050 -0.008 0.000 0.886 101 N CB 0.367 38.849 38.487 -0.008 0.000 1.057 101 N HN 0.385 nan 8.380 nan 0.000 0.437 102 E N 0.654 120.849 120.200 -0.008 0.000 2.301 102 E HA 0.297 4.647 4.350 -0.000 0.000 0.275 102 E C -0.854 175.742 176.600 -0.006 0.000 1.030 102 E CA -0.426 55.969 56.400 -0.009 0.000 0.852 102 E CB 1.966 31.663 29.700 -0.005 0.000 1.060 102 E HN -0.156 nan 8.360 nan 0.000 0.401 103 V N 2.993 122.901 119.914 -0.011 0.000 2.427 103 V HA 0.239 4.359 4.120 -0.000 0.000 0.286 103 V C 0.519 176.611 176.094 -0.002 0.000 1.034 103 V CA -0.458 61.837 62.300 -0.009 0.000 0.893 103 V CB 1.290 33.100 31.823 -0.023 0.000 0.982 103 V HN 0.834 nan 8.190 nan 0.000 0.452 104 T N 1.372 115.927 114.554 0.003 0.000 2.938 104 T HA 0.527 4.877 4.350 -0.000 0.000 0.285 104 T C 1.343 176.050 174.700 0.010 0.000 1.028 104 T CA 0.077 62.183 62.100 0.010 0.000 1.005 104 T CB 1.702 70.580 68.868 0.017 0.000 1.157 104 T HN 0.681 nan 8.240 nan 0.000 0.550 105 G N -0.157 108.654 108.800 0.018 0.000 2.432 105 G HA2 0.049 4.009 3.960 -0.000 0.000 0.219 105 G HA3 0.049 4.009 3.960 -0.000 0.000 0.219 105 G C 1.654 176.568 174.900 0.023 0.000 1.135 105 G CA 0.741 45.850 45.100 0.016 0.000 0.767 105 G HN 1.096 nan 8.290 nan 0.000 0.550 106 A N 1.228 124.072 122.820 0.040 0.000 1.969 106 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 106 A C 2.148 179.754 177.584 0.036 0.000 1.169 106 A CA 1.735 53.808 52.037 0.060 0.000 0.635 106 A CB -0.484 18.571 19.000 0.091 0.000 0.810 106 A HN 0.491 nan 8.150 nan 0.000 0.445 107 N N -0.237 118.467 118.700 0.007 0.000 2.188 107 N HA -0.086 4.654 4.740 -0.000 0.000 0.184 107 N C 1.452 176.945 175.510 -0.029 0.000 1.018 107 N CA 1.313 54.344 53.050 -0.031 0.000 0.858 107 N CB -0.186 38.284 38.487 -0.028 0.000 0.989 107 N HN 0.258 nan 8.380 nan 0.000 0.426 108 V N 1.104 121.007 119.914 -0.017 0.000 2.358 108 V HA -0.153 3.967 4.120 -0.000 0.000 0.246 108 V C 2.162 178.246 176.094 -0.017 0.000 1.047 108 V CA 1.043 63.324 62.300 -0.031 0.000 1.035 108 V CB -0.539 31.254 31.823 -0.050 0.000 0.658 108 V HN 0.285 nan 8.190 nan 0.000 0.452 109 L N 0.202 121.432 121.223 0.012 0.000 2.042 109 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 109 L C 2.357 179.331 176.870 0.174 0.000 1.076 109 L CA 1.891 56.759 54.840 0.046 0.000 0.749 109 L CB -0.563 41.547 42.059 0.085 0.000 0.893 109 L HN 0.130 nan 8.230 nan 0.000 0.432 110 V N 0.054 120.073 119.914 0.176 0.000 2.343 110 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 110 V C 2.770 179.001 176.094 0.228 0.000 1.051 110 V CA 1.587 64.026 62.300 0.231 0.000 1.036 110 V CB -1.315 30.511 31.823 0.004 0.000 0.654 110 V HN 0.618 nan 8.190 nan 0.000 0.451 111 A N -0.449 122.419 122.820 0.080 0.000 2.070 111 A HA -0.120 4.200 4.320 -0.000 0.000 0.220 111 A C 2.134 179.750 177.584 0.054 0.000 1.159 111 A CA 1.436 53.507 52.037 0.056 0.000 0.656 111 A CB -0.548 18.461 19.000 0.014 0.000 0.800 111 A HN 0.546 nan 8.150 nan 0.000 0.453 112 I N -1.760 118.815 120.570 0.010 0.000 2.394 112 I HA -0.202 3.968 4.170 -0.000 0.000 0.251 112 I C 1.780 177.828 176.117 -0.114 0.000 1.136 112 I CA 0.983 62.220 61.300 -0.106 0.000 1.425 112 I CB -0.334 37.526 38.000 -0.233 0.000 1.079 112 I HN 0.314 nan 8.210 nan 0.000 0.425 113 F N 0.695 120.634 119.950 -0.019 0.000 2.333 113 F HA -0.173 4.354 4.527 -0.000 0.000 0.300 113 F C 2.574 178.374 175.800 -0.000 0.000 1.083 113 F CA 0.976 58.970 58.000 -0.010 0.000 1.395 113 F CB -0.542 38.451 39.000 -0.011 0.000 1.056 113 F HN -0.036 nan 8.300 nan 0.000 0.529 114 S N -1.269 114.527 115.700 0.160 0.000 2.489 114 S HA -0.052 4.418 4.470 -0.000 0.000 0.228 114 S C 0.867 175.505 174.600 0.063 0.000 0.995 114 S CA 0.500 58.762 58.200 0.103 0.000 0.934 114 S CB -0.180 63.073 63.200 0.089 0.000 0.771 114 S HN 0.175 nan 8.310 nan 0.000 0.522 115 E N 2.220 122.442 120.200 0.037 0.000 1.979 115 E HA 0.146 4.496 4.350 -0.000 0.000 0.285 115 E C 0.738 177.350 176.600 0.020 0.000 1.188 115 E CA -0.093 56.319 56.400 0.019 0.000 1.214 115 E CB -0.004 29.694 29.700 -0.004 0.000 1.210 115 E HN 0.531 nan 8.360 nan 0.000 0.477 116 Q N 0.713 120.537 119.800 0.040 0.000 2.096 116 Q HA -0.239 4.101 4.340 -0.000 0.000 0.208 116 Q C 1.312 177.337 176.000 0.042 0.000 0.993 116 Q CA 1.978 57.810 55.803 0.048 0.000 0.862 116 Q CB 0.039 28.808 28.738 0.051 0.000 0.915 116 Q HN 0.541 nan 8.270 nan 0.000 0.416 117 E N 0.713 120.931 120.200 0.030 0.000 2.476 117 E HA 0.043 4.393 4.350 -0.000 0.000 0.191 117 E C 0.140 176.744 176.600 0.007 0.000 1.064 117 E CA 0.101 56.515 56.400 0.023 0.000 0.866 117 E CB 0.192 29.902 29.700 0.016 0.000 0.952 117 E HN 0.091 nan 8.360 nan 0.000 0.492 118 S N 0.303 116.003 115.700 0.001 0.000 2.592 118 S HA 0.010 4.480 4.470 -0.000 0.000 0.271 118 S C 0.940 175.504 174.600 -0.060 0.000 1.326 118 S CA -0.593 57.593 58.200 -0.023 0.000 1.024 118 S CB 1.911 65.096 63.200 -0.025 0.000 0.921 118 S HN 0.111 nan 8.310 nan 0.000 0.527 119 Q N 2.098 121.805 119.800 -0.156 0.000 2.224 119 Q HA 0.025 4.365 4.340 -0.000 0.000 0.203 119 Q C 2.042 177.913 176.000 -0.215 0.000 0.970 119 Q CA 1.833 57.445 55.803 -0.319 0.000 0.865 119 Q CB -0.879 27.292 28.738 -0.944 0.000 0.922 119 Q HN 0.945 nan 8.270 nan 0.000 0.445 120 A N 0.250 122.964 122.820 -0.178 0.000 1.877 120 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 120 A C 2.284 179.770 177.584 -0.163 0.000 1.186 120 A CA 1.859 53.800 52.037 -0.161 0.000 0.620 120 A CB -1.204 17.714 19.000 -0.136 0.000 0.822 120 A HN 0.517 nan 8.150 nan 0.000 0.443 121 A N -1.853 120.886 122.820 -0.135 0.000 1.969 121 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 121 A C 2.119 179.674 177.584 -0.049 0.000 1.169 121 A CA 1.569 53.522 52.037 -0.141 0.000 0.635 121 A CB -0.753 18.206 19.000 -0.068 0.000 0.810 121 A HN 0.732 nan 8.150 nan 0.000 0.445 122 Y N 0.526 120.757 120.300 -0.115 0.000 2.181 122 Y HA -0.143 4.407 4.550 -0.000 0.000 0.288 122 Y C 1.888 177.753 175.900 -0.059 0.000 1.146 122 Y CA 1.868 59.919 58.100 -0.081 0.000 1.164 122 Y CB -0.219 38.176 38.460 -0.107 0.000 0.982 122 Y HN 0.212 nan 8.280 nan 0.000 0.515 123 L N -0.592 120.627 121.223 -0.006 0.000 2.141 123 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 123 L C 2.319 179.184 176.870 -0.008 0.000 1.094 123 L CA 0.881 55.717 54.840 -0.007 0.000 0.763 123 L CB -0.498 41.548 42.059 -0.022 0.000 0.908 123 L HN 0.300 nan 8.230 nan 0.000 0.437 124 L N -0.677 120.492 121.223 -0.090 0.000 2.056 124 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 124 L C 2.816 179.691 176.870 0.009 0.000 1.078 124 L CA 1.187 55.990 54.840 -0.062 0.000 0.749 124 L CB -0.440 41.493 42.059 -0.210 0.000 0.901 124 L HN 0.201 nan 8.230 nan 0.000 0.433 125 R N 0.079 120.549 120.500 -0.050 0.000 2.075 125 R HA -0.170 4.170 4.340 -0.000 0.000 0.232 125 R C 2.281 178.499 176.300 -0.137 0.000 1.126 125 R CA 1.123 57.184 56.100 -0.064 0.000 0.963 125 R CB -0.295 29.940 30.300 -0.107 0.000 0.858 125 R HN 0.278 nan 8.270 nan 0.000 0.435 126 K N 0.651 120.905 120.400 -0.243 0.000 2.063 126 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 126 K C 0.862 177.308 176.600 -0.257 0.000 1.048 126 K CA 1.604 57.713 56.287 -0.296 0.000 0.928 126 K CB -0.018 32.273 32.500 -0.348 0.000 0.713 126 K HN 0.275 nan 8.250 nan 0.000 0.442 127 H N 0.653 119.656 119.070 -0.112 0.000 2.592 127 H HA 0.165 4.721 4.556 -0.000 0.000 0.291 127 H C -0.619 174.681 175.328 -0.047 0.000 1.052 127 H CA 0.397 56.405 56.048 -0.067 0.000 1.175 127 H CB 0.173 29.901 29.762 -0.057 0.000 1.378 127 H HN 0.284 nan 8.280 nan 0.000 0.576 128 E N -0.491 119.713 120.200 0.007 0.000 2.389 128 E HA -0.158 4.192 4.350 -0.000 0.000 0.243 128 E C -0.874 175.750 176.600 0.040 0.000 1.154 128 E CA 0.166 56.570 56.400 0.007 0.000 0.723 128 E CB -1.272 28.419 29.700 -0.015 0.000 1.261 128 E HN 0.159 nan 8.360 nan 0.000 0.390 129 V N 1.619 121.583 119.914 0.084 0.000 2.353 129 V HA 0.150 4.270 4.120 -0.000 0.000 0.264 129 V C 0.564 176.749 176.094 0.152 0.000 1.049 129 V CA -0.003 62.372 62.300 0.126 0.000 0.896 129 V CB 1.500 33.433 31.823 0.184 0.000 1.025 129 V HN 0.252 nan 8.190 nan 0.000 0.475 130 S N 5.137 120.861 115.700 0.040 0.000 2.474 130 S HA 0.217 4.687 4.470 -0.000 0.000 0.276 130 S C 1.511 175.984 174.600 -0.213 0.000 1.227 130 S CA -0.658 57.514 58.200 -0.047 0.000 1.050 130 S CB 0.416 63.586 63.200 -0.050 0.000 0.939 130 S HN 0.841 nan 8.310 nan 0.000 0.490 131 R N 4.706 124.908 120.500 -0.497 0.000 2.193 131 R HA -0.036 4.304 4.340 -0.000 0.000 0.229 131 R C 1.462 177.513 176.300 -0.416 0.000 1.110 131 R CA 1.277 56.818 56.100 -0.932 0.000 0.988 131 R CB -0.609 28.941 30.300 -1.250 0.000 0.871 131 R HN 0.637 nan 8.270 nan 0.000 0.458 132 L N 1.147 122.228 121.223 -0.237 0.000 2.046 132 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 132 L C 1.827 178.650 176.870 -0.078 0.000 1.077 132 L CA 1.335 56.100 54.840 -0.124 0.000 0.747 132 L CB -0.611 41.401 42.059 -0.079 0.000 0.896 132 L HN 0.181 nan 8.230 nan 0.000 0.432 133 D N -0.025 120.329 120.400 -0.075 0.000 2.117 133 D HA -0.120 4.520 4.640 -0.000 0.000 0.198 133 D C 2.389 178.696 176.300 0.012 0.000 0.982 133 D CA 1.103 55.087 54.000 -0.025 0.000 0.828 133 D CB -0.102 40.678 40.800 -0.034 0.000 0.967 133 D HN 0.124 nan 8.370 nan 0.000 0.464 134 V N 1.072 120.965 119.914 -0.035 0.000 2.295 134 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 134 V C 2.733 178.871 176.094 0.073 0.000 1.049 134 V CA 1.034 63.351 62.300 0.028 0.000 1.024 134 V CB -0.535 31.281 31.823 -0.012 0.000 0.648 134 V HN 0.042 nan 8.190 nan 0.000 0.447 135 V N 0.746 120.653 119.914 -0.011 0.000 2.343 135 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 135 V C 2.341 178.485 176.094 0.083 0.000 1.051 135 V CA 2.119 64.425 62.300 0.012 0.000 1.036 135 V CB -0.833 30.969 31.823 -0.035 0.000 0.654 135 V HN 0.580 nan 8.190 nan 0.000 0.451 136 N N -0.363 118.401 118.700 0.108 0.000 2.142 136 N HA -0.140 4.600 4.740 -0.000 0.000 0.186 136 N C 1.698 177.362 175.510 0.257 0.000 1.023 136 N CA 1.404 54.563 53.050 0.182 0.000 0.852 136 N CB -0.459 38.085 38.487 0.095 0.000 0.998 136 N HN 0.511 nan 8.380 nan 0.000 0.424 137 F N 1.453 121.440 119.950 0.062 0.000 2.134 137 F HA -0.089 4.438 4.527 -0.000 0.000 0.299 137 F C 1.886 177.738 175.800 0.086 0.000 1.097 137 F CA 0.878 58.912 58.000 0.057 0.000 1.264 137 F CB -0.144 38.868 39.000 0.020 0.000 1.001 137 F HN -0.144 nan 8.300 nan 0.000 0.479 138 I N -0.219 120.399 120.570 0.080 0.000 2.286 138 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 138 I C 2.532 178.612 176.117 -0.062 0.000 1.104 138 I CA 1.283 62.566 61.300 -0.027 0.000 1.397 138 I CB -1.134 36.894 38.000 0.047 0.000 1.072 138 I HN -0.011 nan 8.210 nan 0.000 0.417 139 S N -0.443 115.252 115.700 -0.009 0.000 2.383 139 S HA -0.200 4.270 4.470 -0.000 0.000 0.229 139 S C 0.914 175.347 174.600 -0.278 0.000 1.030 139 S CA 1.367 59.492 58.200 -0.124 0.000 1.002 139 S CB -0.592 62.524 63.200 -0.140 0.000 0.829 139 S HN 0.535 nan 8.310 nan 0.000 0.467 140 H N 0.241 119.238 119.070 -0.122 0.000 2.540 140 H HA 0.561 5.117 4.556 -0.000 0.000 0.264 140 H C 0.417 175.600 175.328 -0.242 0.000 1.427 140 H CA -0.083 55.880 56.048 -0.142 0.000 1.103 140 H CB -0.025 29.671 29.762 -0.111 0.000 1.572 140 H HN 0.265 nan 8.280 nan 0.000 0.511 141 G N 0.710 109.411 108.800 -0.165 0.000 2.167 141 G HA2 0.520 4.480 3.960 -0.000 0.000 0.300 141 G HA3 0.520 4.480 3.960 -0.000 0.000 0.300 141 G C -0.035 174.784 174.900 -0.136 0.000 1.842 141 G CA -0.036 44.933 45.100 -0.218 0.000 1.035 141 G HN 0.613 nan 8.290 nan 0.000 0.489 142 T N 0.000 114.499 114.554 -0.091 0.000 3.816 142 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 142 T CA 0.000 62.065 62.100 -0.058 0.000 1.349 142 T CB 0.000 68.841 68.868 -0.045 0.000 0.612 142 T HN 0.000 nan 8.240 nan 0.000 0.658