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 1iv3_1_A DATA FIRST_RESID 2 DATA SEQUENCE RIGYGEDSHR LEEGRPLYLC GLLIPSPVGA LAHSDGDAAM HALTDALLSA DATA SEQUENCE YGLGDIGLLF PDTDPRWRGE RSEVFLREAM RLVEARGAKL LQASLVLTLD DATA SEQUENCE RPKLGPHRKA LVDSLSRLMR LPQDRIGLTF KTSEGLAPSH VQARAVVLLD 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.281 176.300 -0.032 0.000 0.893 2 R CA 0.000 56.052 56.100 -0.081 0.000 0.921 2 R CB 0.000 30.193 30.300 -0.179 0.000 0.687 3 I N 0.074 120.625 120.570 -0.033 0.000 2.828 3 I HA 0.820 4.990 4.170 0.000 0.000 0.302 3 I C -0.891 175.244 176.117 0.030 0.000 1.101 3 I CA -0.426 60.880 61.300 0.010 0.000 1.031 3 I CB 2.449 40.457 38.000 0.012 0.000 1.231 3 I HN 0.717 nan 8.210 nan 0.000 0.427 4 G N 4.402 113.245 108.800 0.073 0.000 2.682 4 G HA2 0.516 4.476 3.960 0.000 0.000 0.300 4 G HA3 0.516 4.476 3.960 0.000 0.000 0.300 4 G C -2.524 172.477 174.900 0.168 0.000 1.391 4 G CA -0.361 44.799 45.100 0.100 0.000 0.990 4 G HN 0.518 nan 8.290 nan 0.000 0.501 5 Y N 0.823 121.135 120.300 0.020 0.000 2.391 5 Y HA 0.730 5.280 4.550 0.000 0.000 0.341 5 Y C 0.138 176.055 175.900 0.029 0.000 0.965 5 Y CA -0.537 57.576 58.100 0.022 0.000 1.067 5 Y CB 2.257 40.725 38.460 0.013 0.000 1.199 5 Y HN 0.867 nan 8.280 nan 0.000 0.450 6 G N 4.046 112.507 108.800 -0.564 0.000 2.690 6 G HA2 0.639 4.599 3.960 0.000 0.000 0.291 6 G HA3 0.639 4.599 3.960 0.000 0.000 0.291 6 G C -1.872 172.732 174.900 -0.495 0.000 1.403 6 G CA -0.975 43.882 45.100 -0.405 0.000 0.864 6 G HN 0.567 nan 8.290 nan 0.000 0.480 7 E N -0.457 119.584 120.200 -0.265 0.000 2.383 7 E HA 0.535 4.885 4.350 0.000 0.000 0.275 7 E C -1.868 174.708 176.600 -0.041 0.000 0.918 7 E CA -0.781 55.523 56.400 -0.161 0.000 0.764 7 E CB 3.138 32.765 29.700 -0.123 0.000 1.252 7 E HN 0.387 nan 8.360 nan 0.000 0.449 8 D N 0.288 120.690 120.400 0.005 0.000 2.655 8 D HA 0.427 5.067 4.640 0.000 0.000 0.229 8 D C -1.747 174.575 176.300 0.037 0.000 1.229 8 D CA -0.294 53.736 54.000 0.050 0.000 0.807 8 D CB 1.952 42.857 40.800 0.175 0.000 1.514 8 D HN 0.397 nan 8.370 nan 0.000 0.444 9 S N 1.516 117.194 115.700 -0.036 0.000 2.564 9 S HA 0.709 5.179 4.470 0.000 0.000 0.274 9 S C -1.386 173.097 174.600 -0.195 0.000 1.124 9 S CA -0.783 57.419 58.200 0.003 0.000 0.869 9 S CB 1.908 65.121 63.200 0.022 0.000 1.105 9 S HN 0.478 nan 8.310 nan 0.000 0.472 10 H N 0.360 119.534 119.070 0.174 0.000 2.894 10 H HA 0.439 4.995 4.556 0.000 0.000 0.367 10 H C -0.509 174.816 175.328 -0.005 0.000 1.144 10 H CA -0.686 55.432 56.048 0.116 0.000 1.180 10 H CB 2.008 31.803 29.762 0.056 0.000 1.758 10 H HN 0.721 nan 8.280 nan 0.000 0.541 11 R N 1.939 122.401 120.500 -0.064 0.000 2.570 11 R HA 0.204 4.544 4.340 0.000 0.000 0.277 11 R C -0.601 175.593 176.300 -0.176 0.000 1.039 11 R CA -0.149 55.684 56.100 -0.444 0.000 1.065 11 R CB 0.339 30.470 30.300 -0.282 0.000 0.964 11 R HN 0.403 nan 8.270 nan 0.000 0.428 12 L N 3.357 124.453 121.223 -0.212 0.000 2.309 12 L HA 0.418 4.758 4.340 0.000 0.000 0.282 12 L C -0.272 176.546 176.870 -0.086 0.000 1.036 12 L CA -0.384 54.397 54.840 -0.097 0.000 0.806 12 L CB 1.862 43.882 42.059 -0.066 0.000 1.220 12 L HN 0.676 nan 8.230 nan 0.000 0.429 13 E N 1.034 121.195 120.200 -0.064 0.000 2.317 13 E HA 0.295 4.645 4.350 0.000 0.000 0.270 13 E C -1.229 175.342 176.600 -0.049 0.000 0.885 13 E CA -0.788 55.580 56.400 -0.053 0.000 0.760 13 E CB 2.083 31.756 29.700 -0.046 0.000 1.227 13 E HN 0.387 nan 8.360 nan 0.000 0.434 14 E N 0.399 120.575 120.200 -0.040 0.000 2.452 14 E HA 0.244 4.594 4.350 0.000 0.000 0.261 14 E C 0.671 177.247 176.600 -0.040 0.000 0.987 14 E CA 1.741 58.118 56.400 -0.039 0.000 0.926 14 E CB 0.415 30.097 29.700 -0.030 0.000 0.934 14 E HN 0.727 nan 8.360 nan 0.000 0.452 15 G N 3.281 112.054 108.800 -0.046 0.000 2.155 15 G HA2 -0.354 3.606 3.960 0.000 0.000 0.257 15 G HA3 -0.354 3.606 3.960 0.000 0.000 0.257 15 G C 0.103 174.971 174.900 -0.053 0.000 0.983 15 G CA 0.274 45.346 45.100 -0.046 0.000 0.676 15 G HN 0.458 nan 8.290 nan 0.000 0.528 16 R N 0.915 121.379 120.500 -0.061 0.000 2.486 16 R HA 0.469 4.809 4.340 0.000 0.000 0.286 16 R C -2.118 174.119 176.300 -0.104 0.000 0.999 16 R CA -1.704 54.357 56.100 -0.064 0.000 0.993 16 R CB 1.132 31.400 30.300 -0.054 0.000 1.084 16 R HN 0.129 nan 8.270 nan 0.000 0.487 17 P HA -0.011 nan 4.420 nan 0.000 0.271 17 P C -1.026 176.055 177.300 -0.367 0.000 1.218 17 P CA -0.245 62.692 63.100 -0.271 0.000 0.780 17 P CB 0.702 32.239 31.700 -0.272 0.000 0.901 18 L N 4.594 125.532 121.223 -0.475 0.000 2.287 18 L HA 0.428 4.768 4.340 0.000 0.000 0.287 18 L C -1.254 175.262 176.870 -0.591 0.000 1.022 18 L CA -0.696 53.908 54.840 -0.394 0.000 0.814 18 L CB 0.280 42.181 42.059 -0.264 0.000 1.217 18 L HN 0.187 nan 8.230 nan 0.000 0.420 19 Y N 5.697 125.914 120.300 -0.139 0.000 2.352 19 Y HA 0.727 5.277 4.550 -0.000 0.000 0.339 19 Y C -0.539 175.276 175.900 -0.142 0.000 0.992 19 Y CA -0.619 57.396 58.100 -0.141 0.000 1.100 19 Y CB 1.675 40.048 38.460 -0.144 0.000 1.192 19 Y HN 0.432 nan 8.280 nan 0.000 0.458 20 L N 2.310 123.543 121.223 0.016 0.000 2.493 20 L HA 0.322 4.662 4.340 0.000 0.000 0.265 20 L C -0.384 176.489 176.870 0.005 0.000 0.954 20 L CA -0.882 53.949 54.840 -0.016 0.000 0.844 20 L CB 2.136 44.164 42.059 -0.051 0.000 1.302 20 L HN 0.922 nan 8.230 nan 0.000 0.405 21 C N 2.561 121.866 119.300 0.009 0.000 4.331 21 C HA -0.146 4.314 4.460 0.000 0.000 0.293 21 C C 1.499 176.494 174.990 0.009 0.000 1.436 21 C CA 0.866 59.896 59.018 0.020 0.000 1.993 21 C CB -2.331 25.439 27.740 0.050 0.000 1.266 21 C HN 1.390 nan 8.230 nan 0.000 0.795 22 G N -1.446 107.352 108.800 -0.003 0.000 2.175 22 G HA2 -0.238 3.722 3.960 0.000 0.000 0.244 22 G HA3 -0.238 3.722 3.960 0.000 0.000 0.244 22 G C -0.128 174.789 174.900 0.029 0.000 0.982 22 G CA 0.355 45.444 45.100 -0.018 0.000 0.641 22 G HN 0.759 nan 8.290 nan 0.000 0.527 23 L N 0.488 121.746 121.223 0.057 0.000 2.330 23 L HA 0.624 4.964 4.340 0.000 0.000 0.271 23 L C 0.852 177.780 176.870 0.098 0.000 1.013 23 L CA -1.145 53.735 54.840 0.066 0.000 0.816 23 L CB 1.805 43.865 42.059 0.003 0.000 1.287 23 L HN 0.040 nan 8.230 nan 0.000 0.435 24 L N 3.634 124.893 121.223 0.061 0.000 2.418 24 L HA 0.224 4.564 4.340 0.000 0.000 0.274 24 L C -0.679 176.033 176.870 -0.262 0.000 1.135 24 L CA -0.110 54.617 54.840 -0.190 0.000 0.870 24 L CB 0.430 42.421 42.059 -0.113 0.000 1.154 24 L HN 0.396 nan 8.230 nan 0.000 0.462 25 I N 6.892 127.240 120.570 -0.369 0.000 2.362 25 I HA 0.338 4.508 4.170 0.000 0.000 0.289 25 I C -2.068 173.849 176.117 -0.333 0.000 0.994 25 I CA -2.749 58.299 61.300 -0.420 0.000 1.158 25 I CB 1.182 38.911 38.000 -0.451 0.000 1.315 25 I HN 0.341 nan 8.210 nan 0.000 0.451 26 P HA 0.104 nan 4.420 nan 0.000 0.263 26 P C -0.274 176.953 177.300 -0.123 0.000 1.195 26 P CA 0.455 63.472 63.100 -0.139 0.000 0.762 26 P CB 0.639 32.314 31.700 -0.041 0.000 0.799 27 S N 3.252 118.882 115.700 -0.117 0.000 2.558 27 S HA 0.440 4.910 4.470 0.000 0.000 0.277 27 S C -2.222 172.327 174.600 -0.085 0.000 1.143 27 S CA -0.983 57.156 58.200 -0.102 0.000 0.865 27 S CB 0.959 64.076 63.200 -0.138 0.000 1.102 27 S HN 0.231 nan 8.310 nan 0.000 0.454 28 P HA 0.149 nan 4.420 nan 0.000 0.241 28 P C 0.153 177.418 177.300 -0.059 0.000 1.191 28 P CA 0.522 63.589 63.100 -0.053 0.000 0.771 28 P CB -0.205 31.471 31.700 -0.039 0.000 0.929 29 V N -4.283 115.588 119.914 -0.071 0.000 2.971 29 V HA 0.962 5.082 4.120 0.000 0.000 0.309 29 V C -0.533 175.506 176.094 -0.090 0.000 1.130 29 V CA -0.572 61.686 62.300 -0.070 0.000 0.964 29 V CB 1.770 33.560 31.823 -0.055 0.000 1.029 29 V HN 0.137 nan 8.190 nan 0.000 0.427 30 G N 0.937 109.686 108.800 -0.086 0.000 2.708 30 G HA2 0.862 4.822 3.960 0.000 0.000 0.289 30 G HA3 0.862 4.822 3.960 0.000 0.000 0.289 30 G C -0.646 174.211 174.900 -0.072 0.000 1.416 30 G CA -0.427 44.612 45.100 -0.101 0.000 0.829 30 G HN 1.654 nan 8.290 nan 0.000 0.480 31 A N -0.411 122.366 122.820 -0.071 0.000 2.425 31 A HA 0.575 4.895 4.320 0.000 0.000 0.249 31 A C 0.046 177.604 177.584 -0.042 0.000 1.084 31 A CA -0.297 51.707 52.037 -0.055 0.000 0.781 31 A CB 0.623 19.542 19.000 -0.136 0.000 1.019 31 A HN 1.567 nan 8.150 nan 0.000 0.490 32 L N 2.507 123.719 121.223 -0.018 0.000 2.260 32 L HA 0.710 5.050 4.340 0.000 0.000 0.289 32 L C -0.042 176.837 176.870 0.015 0.000 1.057 32 L CA 0.719 55.548 54.840 -0.020 0.000 0.811 32 L CB 0.472 42.517 42.059 -0.023 0.000 1.184 32 L HN 1.192 nan 8.230 nan 0.000 0.429 33 A N 2.968 125.762 122.820 -0.043 0.000 2.361 33 A HA 0.324 4.644 4.320 0.000 0.000 0.297 33 A C -0.476 177.013 177.584 -0.159 0.000 1.036 33 A CA -0.373 51.663 52.037 -0.001 0.000 0.589 33 A CB 0.279 19.363 19.000 0.138 0.000 1.418 33 A HN 0.799 nan 8.150 nan 0.000 0.539 34 H N 0.130 119.264 119.070 0.107 0.000 2.520 34 H HA 0.234 4.790 4.556 0.000 0.000 0.279 34 H C 1.718 177.111 175.328 0.109 0.000 0.990 34 H CA 1.385 57.492 56.048 0.098 0.000 1.288 34 H CB 0.324 30.148 29.762 0.102 0.000 1.446 34 H HN 0.738 nan 8.280 nan 0.000 0.538 35 S N 0.370 116.207 115.700 0.228 0.000 2.566 35 S HA -0.005 4.465 4.470 0.000 0.000 0.277 35 S C 1.105 175.734 174.600 0.048 0.000 1.150 35 S CA -0.104 58.212 58.200 0.194 0.000 1.032 35 S CB 0.781 64.191 63.200 0.350 0.000 1.157 35 S HN 0.358 nan 8.310 nan 0.000 0.507 36 D N -1.296 119.089 120.400 -0.025 0.000 2.363 36 D HA 0.185 4.825 4.640 0.000 0.000 0.226 36 D C 1.356 177.581 176.300 -0.125 0.000 1.020 36 D CA 0.629 54.561 54.000 -0.114 0.000 0.892 36 D CB -1.108 39.476 40.800 -0.361 0.000 0.900 36 D HN 1.152 nan 8.370 nan 0.000 0.531 37 G N 0.709 109.349 108.800 -0.266 0.000 2.203 37 G HA2 -0.314 3.646 3.960 0.000 0.000 0.263 37 G HA3 -0.314 3.646 3.960 0.000 0.000 0.263 37 G C -0.157 174.388 174.900 -0.593 0.000 1.012 37 G CA 0.235 44.887 45.100 -0.747 0.000 0.749 37 G HN 0.535 nan 8.290 nan 0.000 0.512 38 D N 0.516 120.620 120.400 -0.493 0.000 2.367 38 D HA 0.507 5.147 4.640 0.000 0.000 0.255 38 D C 1.587 177.640 176.300 -0.412 0.000 1.300 38 D CA 0.521 54.318 54.000 -0.339 0.000 0.959 38 D CB 0.415 41.073 40.800 -0.237 0.000 1.064 38 D HN 0.366 nan 8.370 nan 0.000 0.509 39 A N 4.020 126.752 122.820 -0.148 0.000 1.972 39 A HA -0.074 4.246 4.320 0.000 0.000 0.219 39 A C 2.147 179.747 177.584 0.026 0.000 1.169 39 A CA 1.633 53.686 52.037 0.026 0.000 0.635 39 A CB -0.305 18.777 19.000 0.136 0.000 0.810 39 A HN 0.607 nan 8.150 nan 0.000 0.446 40 A N -0.510 122.313 122.820 0.004 0.000 1.858 40 A HA -0.153 4.167 4.320 0.000 0.000 0.216 40 A C 2.206 179.810 177.584 0.033 0.000 1.190 40 A CA 2.024 54.079 52.037 0.030 0.000 0.617 40 A CB -0.534 18.488 19.000 0.036 0.000 0.827 40 A HN 0.417 nan 8.150 nan 0.000 0.443 41 M N -0.663 118.936 119.600 -0.001 0.000 2.108 41 M HA -0.170 4.310 4.480 0.000 0.000 0.261 41 M C 1.994 178.395 176.300 0.167 0.000 1.066 41 M CA 1.773 57.098 55.300 0.042 0.000 1.107 41 M CB -1.666 30.933 32.600 -0.002 0.000 1.356 41 M HN 0.635 nan 8.290 nan 0.000 0.406 42 H N -0.667 118.444 119.070 0.069 0.000 2.357 42 H HA -0.030 4.526 4.556 0.000 0.000 0.301 42 H C 2.079 177.435 175.328 0.048 0.000 1.082 42 H CA 0.958 57.059 56.048 0.088 0.000 1.342 42 H CB 0.140 29.988 29.762 0.143 0.000 1.389 42 H HN 0.444 nan 8.280 nan 0.000 0.511 43 A N 1.033 123.950 122.820 0.162 0.000 1.930 43 A HA -0.103 4.217 4.320 0.000 0.000 0.217 43 A C 2.365 179.962 177.584 0.021 0.000 1.175 43 A CA 0.907 52.971 52.037 0.045 0.000 0.627 43 A CB -0.635 18.366 19.000 0.001 0.000 0.815 43 A HN 0.251 nan 8.150 nan 0.000 0.443 44 L N -0.740 120.511 121.223 0.047 0.000 2.046 44 L HA -0.153 4.187 4.340 0.000 0.000 0.208 44 L C 2.777 179.680 176.870 0.055 0.000 1.077 44 L CA 1.727 56.592 54.840 0.042 0.000 0.747 44 L CB -0.785 41.301 42.059 0.045 0.000 0.896 44 L HN 0.340 nan 8.230 nan 0.000 0.432 45 T N -1.205 113.396 114.554 0.079 0.000 2.737 45 T HA -0.172 4.178 4.350 0.000 0.000 0.265 45 T C 1.476 176.224 174.700 0.080 0.000 1.038 45 T CA 1.384 63.536 62.100 0.088 0.000 1.144 45 T CB -0.224 68.708 68.868 0.107 0.000 0.866 45 T HN 0.264 nan 8.240 nan 0.000 0.434 46 D N 1.242 121.678 120.400 0.059 0.000 2.123 46 D HA -0.026 4.614 4.640 0.000 0.000 0.196 46 D C 2.324 178.639 176.300 0.025 0.000 0.992 46 D CA 1.228 55.245 54.000 0.029 0.000 0.833 46 D CB -0.444 40.356 40.800 -0.000 0.000 0.954 46 D HN 0.386 nan 8.370 nan 0.000 0.455 47 A N 0.477 123.306 122.820 0.015 0.000 1.902 47 A HA -0.132 4.188 4.320 0.000 0.000 0.217 47 A C 2.418 180.043 177.584 0.068 0.000 1.181 47 A CA 0.938 52.992 52.037 0.028 0.000 0.623 47 A CB -0.763 18.245 19.000 0.014 0.000 0.818 47 A HN 0.222 nan 8.150 nan 0.000 0.443 48 L N -0.638 120.631 121.223 0.076 0.000 2.017 48 L HA -0.204 4.136 4.340 0.000 0.000 0.208 48 L C 2.624 179.571 176.870 0.128 0.000 1.073 48 L CA 1.263 56.166 54.840 0.105 0.000 0.745 48 L CB -0.616 41.495 42.059 0.087 0.000 0.894 48 L HN 0.383 nan 8.230 nan 0.000 0.432 49 L N -1.146 120.133 121.223 0.094 0.000 2.012 49 L HA -0.241 4.099 4.340 0.000 0.000 0.210 49 L C 2.838 179.767 176.870 0.097 0.000 1.073 49 L CA 1.341 56.230 54.840 0.082 0.000 0.748 49 L CB -0.638 41.443 42.059 0.036 0.000 0.891 49 L HN 0.234 nan 8.230 nan 0.000 0.431 50 S N -0.307 115.438 115.700 0.074 0.000 2.383 50 S HA -0.210 4.260 4.470 0.000 0.000 0.229 50 S C 2.072 176.712 174.600 0.066 0.000 1.030 50 S CA 1.261 59.499 58.200 0.063 0.000 1.002 50 S CB -0.152 63.084 63.200 0.060 0.000 0.829 50 S HN 0.468 nan 8.310 nan 0.000 0.467 51 A N -1.026 121.850 122.820 0.093 0.000 2.125 51 A HA -0.002 4.318 4.320 0.000 0.000 0.219 51 A C 1.320 178.843 177.584 -0.103 0.000 1.156 51 A CA 1.199 53.254 52.037 0.031 0.000 0.671 51 A CB -0.490 18.569 19.000 0.098 0.000 0.794 51 A HN 0.711 nan 8.150 nan 0.000 0.459 52 Y N -1.563 118.745 120.300 0.013 0.000 2.641 52 Y HA 0.388 4.938 4.550 0.000 0.000 0.248 52 Y C 1.549 177.449 175.900 -0.000 0.000 1.170 52 Y CA -0.056 58.049 58.100 0.007 0.000 1.201 52 Y CB 0.442 38.906 38.460 0.007 0.000 1.232 52 Y HN 0.381 nan 8.280 nan 0.000 0.537 53 G N 0.771 109.623 108.800 0.086 0.000 2.179 53 G HA2 -0.312 3.648 3.960 0.000 0.000 0.257 53 G HA3 -0.312 3.648 3.960 0.000 0.000 0.257 53 G C 0.841 175.768 174.900 0.045 0.000 1.010 53 G CA 0.743 45.872 45.100 0.047 0.000 0.736 53 G HN 0.466 nan 8.290 nan 0.000 0.513 54 L N -0.497 120.760 121.223 0.056 0.000 2.492 54 L HA 0.424 4.764 4.340 0.000 0.000 0.223 54 L C 1.918 178.766 176.870 -0.038 0.000 1.132 54 L CA 0.994 55.841 54.840 0.012 0.000 0.850 54 L CB -0.319 41.747 42.059 0.012 0.000 0.966 54 L HN 1.007 nan 8.230 nan 0.000 0.454 55 G N 0.407 109.189 108.800 -0.031 0.000 2.250 55 G HA2 -0.091 3.869 3.960 0.000 0.000 0.189 55 G HA3 -0.091 3.869 3.960 0.000 0.000 0.189 55 G C -1.737 173.127 174.900 -0.060 0.000 1.298 55 G CA -0.115 44.949 45.100 -0.060 0.000 1.246 55 G HN 0.323 nan 8.290 nan 0.000 0.513 56 D N -1.621 118.720 120.400 -0.099 0.000 2.677 56 D HA 0.524 5.164 4.640 0.000 0.000 0.298 56 D C 1.482 177.702 176.300 -0.134 0.000 1.250 56 D CA -0.074 53.877 54.000 -0.080 0.000 0.888 56 D CB 0.132 40.898 40.800 -0.055 0.000 1.397 56 D HN 1.263 nan 8.370 nan 0.000 0.461 57 I N -2.533 117.988 120.570 -0.082 0.000 2.614 57 I HA 0.167 4.337 4.170 0.000 0.000 0.258 57 I C 1.783 177.796 176.117 -0.173 0.000 1.189 57 I CA 1.186 62.442 61.300 -0.072 0.000 1.462 57 I CB -0.604 37.343 38.000 -0.088 0.000 1.092 57 I HN 0.427 nan 8.210 nan 0.000 0.442 58 G N 1.980 110.695 108.800 -0.142 0.000 2.408 58 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 58 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 58 G C 1.591 176.402 174.900 -0.150 0.000 1.150 58 G CA 0.978 46.003 45.100 -0.125 0.000 0.776 58 G HN 0.418 nan 8.290 nan 0.000 0.542 59 L N -0.045 121.071 121.223 -0.178 0.000 2.068 59 L HA 0.286 4.626 4.340 0.000 0.000 0.204 59 L C 2.457 179.153 176.870 -0.291 0.000 1.076 59 L CA 1.328 56.056 54.840 -0.187 0.000 0.753 59 L CB -0.216 41.746 42.059 -0.162 0.000 0.910 59 L HN 0.147 nan 8.230 nan 0.000 0.439 60 L N -1.809 119.107 121.223 -0.512 0.000 2.375 60 L HA 0.072 4.412 4.340 0.000 0.000 0.215 60 L C 0.245 176.412 176.870 -1.172 0.000 1.108 60 L CA 0.251 54.566 54.840 -0.876 0.000 0.830 60 L CB 0.008 41.305 42.059 -1.271 0.000 0.959 60 L HN 0.163 nan 8.230 nan 0.000 0.457 61 F N 0.493 120.107 119.950 -0.560 0.000 2.679 61 F HA 0.344 4.871 4.527 0.000 0.000 0.354 61 F C -2.177 173.377 175.800 -0.409 0.000 1.423 61 F CA -2.589 54.915 58.000 -0.827 0.000 1.141 61 F CB -0.175 37.906 39.000 -1.532 0.000 1.168 61 F HN -0.119 nan 8.300 nan 0.000 0.530 62 P HA 0.135 nan 4.420 nan 0.000 0.277 62 P C 0.236 177.584 177.300 0.079 0.000 1.240 62 P CA -0.177 62.916 63.100 -0.012 0.000 0.798 62 P CB 1.454 33.145 31.700 -0.016 0.000 0.979 63 D N -0.082 120.353 120.400 0.057 0.000 2.363 63 D HA -0.094 4.546 4.640 0.000 0.000 0.226 63 D C 1.055 177.400 176.300 0.076 0.000 1.020 63 D CA 0.714 54.773 54.000 0.098 0.000 0.892 63 D CB -1.077 39.772 40.800 0.081 0.000 0.900 63 D HN 0.364 nan 8.370 nan 0.000 0.531 64 T N -2.849 111.737 114.554 0.053 0.000 3.085 64 T HA -0.099 4.251 4.350 0.000 0.000 0.263 64 T C 0.659 175.394 174.700 0.057 0.000 1.127 64 T CA 0.090 62.215 62.100 0.040 0.000 1.103 64 T CB -0.023 68.856 68.868 0.020 0.000 0.921 64 T HN -0.002 nan 8.240 nan 0.000 0.510 65 D N 2.622 123.085 120.400 0.105 0.000 2.317 65 D HA 0.209 4.849 4.640 0.000 0.000 0.234 65 D C -1.588 174.744 176.300 0.053 0.000 1.112 65 D CA -2.590 51.470 54.000 0.101 0.000 0.840 65 D CB 2.045 42.986 40.800 0.235 0.000 1.078 65 D HN -0.005 nan 8.370 nan 0.000 0.486 66 P HA -0.095 nan 4.420 nan 0.000 0.222 66 P C 1.169 178.402 177.300 -0.112 0.000 1.147 66 P CA 0.649 63.729 63.100 -0.034 0.000 0.790 66 P CB 0.434 32.107 31.700 -0.044 0.000 0.780 67 R N -1.504 118.821 120.500 -0.292 0.000 2.152 67 R HA -0.099 4.241 4.340 0.000 0.000 0.232 67 R C 1.805 177.788 176.300 -0.528 0.000 1.117 67 R CA 1.623 57.356 56.100 -0.611 0.000 0.981 67 R CB -0.419 29.177 30.300 -1.174 0.000 0.870 67 R HN 0.370 nan 8.270 nan 0.000 0.451 68 W N -0.592 120.810 121.300 0.170 0.000 2.901 68 W HA 0.235 4.895 4.660 -0.000 0.000 0.281 68 W C 0.568 177.253 176.519 0.277 0.000 1.167 68 W CA -1.046 56.476 57.345 0.296 0.000 1.506 68 W CB 0.365 29.974 29.460 0.247 0.000 0.985 68 W HN -0.165 nan 8.180 nan 0.000 0.590 69 R N 1.288 121.988 120.500 0.333 0.000 2.585 69 R HA 0.265 4.605 4.340 0.000 0.000 0.275 69 R C 1.355 177.778 176.300 0.206 0.000 1.018 69 R CA 1.587 57.836 56.100 0.249 0.000 1.072 69 R CB 0.250 30.641 30.300 0.152 0.000 0.953 69 R HN 0.280 nan 8.270 nan 0.000 0.419 70 G N 2.364 111.279 108.800 0.192 0.000 2.212 70 G HA2 -0.256 3.704 3.960 0.000 0.000 0.266 70 G HA3 -0.256 3.704 3.960 0.000 0.000 0.266 70 G C -0.171 174.769 174.900 0.067 0.000 0.978 70 G CA 0.401 45.567 45.100 0.110 0.000 0.632 70 G HN 0.629 nan 8.290 nan 0.000 0.537 71 E N 1.002 121.272 120.200 0.117 0.000 2.383 71 E HA 0.297 4.647 4.350 0.000 0.000 0.264 71 E C 1.095 177.540 176.600 -0.258 0.000 1.050 71 E CA -0.409 55.969 56.400 -0.037 0.000 0.896 71 E CB 0.468 30.193 29.700 0.041 0.000 0.982 71 E HN 0.484 nan 8.360 nan 0.000 0.424 72 R N 0.902 121.214 120.500 -0.313 0.000 2.698 72 R HA 0.027 4.367 4.340 0.000 0.000 0.266 72 R C 1.303 177.214 176.300 -0.648 0.000 1.026 72 R CA -0.010 55.850 56.100 -0.400 0.000 1.102 72 R CB 0.253 30.362 30.300 -0.320 0.000 0.978 72 R HN 0.460 nan 8.270 nan 0.000 0.436 73 S N 1.457 116.850 115.700 -0.512 0.000 2.442 73 S HA -0.180 4.290 4.470 0.000 0.000 0.236 73 S C 1.630 175.974 174.600 -0.426 0.000 1.007 73 S CA 1.321 59.223 58.200 -0.497 0.000 0.965 73 S CB -0.130 63.025 63.200 -0.075 0.000 0.773 73 S HN 0.704 nan 8.310 nan 0.000 0.504 74 E N 1.143 121.153 120.200 -0.317 0.000 2.209 74 E HA -0.139 4.211 4.350 0.000 0.000 0.196 74 E C 1.664 178.124 176.600 -0.233 0.000 0.993 74 E CA 1.011 57.286 56.400 -0.209 0.000 0.819 74 E CB -0.054 29.558 29.700 -0.147 0.000 0.745 74 E HN 0.315 nan 8.360 nan 0.000 0.477 75 V N 0.703 120.401 119.914 -0.361 0.000 2.515 75 V HA -0.215 3.905 4.120 0.000 0.000 0.250 75 V C 1.887 177.852 176.094 -0.215 0.000 1.058 75 V CA 1.452 63.614 62.300 -0.230 0.000 1.064 75 V CB -0.607 31.102 31.823 -0.190 0.000 0.675 75 V HN 0.302 nan 8.190 nan 0.000 0.461 76 F N -0.400 119.268 119.950 -0.469 0.000 2.146 76 F HA -0.069 4.458 4.527 0.000 0.000 0.298 76 F C 2.084 177.552 175.800 -0.553 0.000 1.096 76 F CA 0.940 58.292 58.000 -1.080 0.000 1.275 76 F CB -1.350 36.868 39.000 -1.305 0.000 1.008 76 F HN 0.113 nan 8.300 nan 0.000 0.480 77 L N 0.620 121.771 121.223 -0.121 0.000 2.017 77 L HA -0.168 4.172 4.340 0.000 0.000 0.208 77 L C 2.525 179.390 176.870 -0.009 0.000 1.073 77 L CA 1.736 56.558 54.840 -0.031 0.000 0.745 77 L CB -0.451 41.596 42.059 -0.020 0.000 0.894 77 L HN -0.027 nan 8.230 nan 0.000 0.432 78 R N -0.632 119.854 120.500 -0.023 0.000 2.096 78 R HA -0.194 4.146 4.340 0.000 0.000 0.235 78 R C 2.196 178.530 176.300 0.057 0.000 1.127 78 R CA 1.370 57.479 56.100 0.016 0.000 0.968 78 R CB -0.407 29.902 30.300 0.014 0.000 0.861 78 R HN 0.405 nan 8.270 nan 0.000 0.440 79 E N 1.244 121.492 120.200 0.080 0.000 2.072 79 E HA -0.116 4.234 4.350 0.000 0.000 0.191 79 E C 1.819 178.512 176.600 0.156 0.000 0.985 79 E CA 1.532 58.034 56.400 0.169 0.000 0.801 79 E CB -0.140 29.716 29.700 0.259 0.000 0.750 79 E HN 0.295 nan 8.360 nan 0.000 0.452 80 A N 0.304 123.219 122.820 0.158 0.000 1.933 80 A HA -0.169 4.151 4.320 0.000 0.000 0.218 80 A C 2.291 179.907 177.584 0.054 0.000 1.175 80 A CA 1.811 53.922 52.037 0.123 0.000 0.628 80 A CB -0.570 18.510 19.000 0.133 0.000 0.814 80 A HN 0.365 nan 8.150 nan 0.000 0.444 81 M N -1.360 118.267 119.600 0.046 0.000 2.117 81 M HA -0.161 4.319 4.480 0.000 0.000 0.262 81 M C 2.384 178.687 176.300 0.006 0.000 1.065 81 M CA 1.925 57.239 55.300 0.022 0.000 1.114 81 M CB -0.292 32.323 32.600 0.025 0.000 1.361 81 M HN 0.492 nan 8.290 nan 0.000 0.408 82 R N 0.941 121.458 120.500 0.028 0.000 2.081 82 R HA -0.121 4.219 4.340 0.000 0.000 0.235 82 R C 1.976 178.269 176.300 -0.012 0.000 1.131 82 R CA 1.360 57.473 56.100 0.021 0.000 0.960 82 R CB -0.269 30.066 30.300 0.058 0.000 0.856 82 R HN 0.354 nan 8.270 nan 0.000 0.436 83 L N 0.648 121.865 121.223 -0.011 0.000 2.046 83 L HA -0.154 4.186 4.340 0.000 0.000 0.208 83 L C 2.561 179.331 176.870 -0.167 0.000 1.077 83 L CA 1.327 56.132 54.840 -0.058 0.000 0.747 83 L CB -0.551 41.486 42.059 -0.036 0.000 0.896 83 L HN 0.214 nan 8.230 nan 0.000 0.432 84 V N -3.181 116.609 119.914 -0.206 0.000 2.548 84 V HA -0.150 3.970 4.120 0.000 0.000 0.249 84 V C 2.012 177.889 176.094 -0.363 0.000 1.055 84 V CA 1.296 63.310 62.300 -0.477 0.000 1.065 84 V CB -0.590 31.011 31.823 -0.370 0.000 0.681 84 V HN 0.407 nan 8.190 nan 0.000 0.462 85 E N 1.378 121.480 120.200 -0.163 0.000 2.110 85 E HA -0.071 4.279 4.350 0.000 0.000 0.193 85 E C 2.339 178.885 176.600 -0.090 0.000 0.988 85 E CA 1.363 57.709 56.400 -0.091 0.000 0.804 85 E CB -0.409 29.269 29.700 -0.038 0.000 0.745 85 E HN 0.724 nan 8.360 nan 0.000 0.458 86 A N 0.926 123.689 122.820 -0.095 0.000 2.070 86 A HA -0.120 4.200 4.320 0.000 0.000 0.220 86 A C 1.777 179.311 177.584 -0.084 0.000 1.159 86 A CA 0.952 52.948 52.037 -0.068 0.000 0.656 86 A CB -0.175 18.795 19.000 -0.050 0.000 0.800 86 A HN 0.044 nan 8.150 nan 0.000 0.453 87 R N -1.503 118.896 120.500 -0.168 0.000 2.388 87 R HA 0.288 4.628 4.340 0.000 0.000 0.247 87 R C 1.069 177.338 176.300 -0.052 0.000 0.931 87 R CA 0.531 56.546 56.100 -0.142 0.000 1.082 87 R CB 0.104 30.228 30.300 -0.293 0.000 1.135 87 R HN 0.602 nan 8.270 nan 0.000 0.525 88 G N 0.023 108.798 108.800 -0.043 0.000 2.175 88 G HA2 -0.287 3.673 3.960 0.000 0.000 0.244 88 G HA3 -0.287 3.673 3.960 0.000 0.000 0.244 88 G C 0.222 175.158 174.900 0.060 0.000 0.982 88 G CA -0.088 45.028 45.100 0.026 0.000 0.641 88 G HN 0.475 nan 8.290 nan 0.000 0.527 89 A N -0.455 122.381 122.820 0.026 0.000 2.407 89 A HA 0.716 5.036 4.320 0.000 0.000 0.248 89 A C 0.255 177.879 177.584 0.066 0.000 1.082 89 A CA 0.388 52.499 52.037 0.122 0.000 0.785 89 A CB 0.553 19.625 19.000 0.120 0.000 1.020 89 A HN 0.275 nan 8.150 nan 0.000 0.489 90 K N 1.482 121.931 120.400 0.082 0.000 2.521 90 K HA 0.408 4.728 4.320 0.000 0.000 0.248 90 K C -0.872 175.765 176.600 0.062 0.000 0.978 90 K CA -0.524 55.797 56.287 0.056 0.000 0.947 90 K CB 1.036 33.563 32.500 0.045 0.000 1.165 90 K HN 0.569 nan 8.250 nan 0.000 0.445 91 L N 3.680 124.937 121.223 0.056 0.000 2.525 91 L HA 0.051 4.391 4.340 0.000 0.000 0.278 91 L C 0.449 177.345 176.870 0.044 0.000 1.218 91 L CA 0.459 55.333 54.840 0.057 0.000 0.878 91 L CB 0.398 42.486 42.059 0.049 0.000 1.127 91 L HN 0.734 nan 8.230 nan 0.000 0.492 92 L N 3.108 124.357 121.223 0.043 0.000 2.547 92 L HA 0.394 4.734 4.340 0.000 0.000 0.218 92 L C 0.179 177.066 176.870 0.029 0.000 1.048 92 L CA 0.733 55.593 54.840 0.033 0.000 0.859 92 L CB 0.029 42.106 42.059 0.031 0.000 1.128 92 L HN 0.821 nan 8.230 nan 0.000 0.483 93 Q N -0.530 119.290 119.800 0.033 0.000 2.426 93 Q HA 0.678 5.018 4.340 0.000 0.000 0.278 93 Q C -1.966 174.055 176.000 0.034 0.000 1.007 93 Q CA -0.296 55.524 55.803 0.028 0.000 0.850 93 Q CB 2.174 30.926 28.738 0.024 0.000 1.427 93 Q HN 0.220 nan 8.270 nan 0.000 0.391 94 A N 1.659 124.497 122.820 0.029 0.000 2.374 94 A HA 0.777 5.097 4.320 0.000 0.000 0.305 94 A C -1.367 176.233 177.584 0.027 0.000 1.053 94 A CA -0.440 51.617 52.037 0.033 0.000 0.726 94 A CB 2.169 21.189 19.000 0.033 0.000 1.229 94 A HN 0.415 nan 8.150 nan 0.000 0.431 95 S N 2.143 117.863 115.700 0.034 0.000 2.647 95 S HA 0.761 5.231 4.470 0.000 0.000 0.300 95 S C -0.834 173.789 174.600 0.037 0.000 1.129 95 S CA -0.522 57.694 58.200 0.027 0.000 1.029 95 S CB 0.152 63.370 63.200 0.030 0.000 1.007 95 S HN 1.416 nan 8.310 nan 0.000 0.484 96 L N 2.145 123.382 121.223 0.024 0.000 2.469 96 L HA 0.952 5.292 4.340 0.000 0.000 0.256 96 L C -1.669 175.222 176.870 0.035 0.000 1.006 96 L CA -1.160 53.702 54.840 0.037 0.000 0.832 96 L CB 1.877 43.958 42.059 0.037 0.000 1.421 96 L HN 0.302 nan 8.230 nan 0.000 0.410 97 V N 2.380 122.327 119.914 0.056 0.000 2.495 97 V HA 0.509 4.629 4.120 0.000 0.000 0.298 97 V C -0.114 176.043 176.094 0.104 0.000 1.031 97 V CA -0.380 61.964 62.300 0.072 0.000 0.871 97 V CB 1.699 33.564 31.823 0.069 0.000 0.988 97 V HN 0.576 nan 8.190 nan 0.000 0.432 98 L N 3.905 125.229 121.223 0.168 0.000 2.296 98 L HA 0.663 5.003 4.340 0.000 0.000 0.286 98 L C -0.083 176.881 176.870 0.157 0.000 1.023 98 L CA -0.201 54.741 54.840 0.171 0.000 0.812 98 L CB 1.879 44.072 42.059 0.223 0.000 1.223 98 L HN 0.581 nan 8.230 nan 0.000 0.421 99 T N 5.353 119.970 114.554 0.104 0.000 2.809 99 T HA 0.748 5.098 4.350 0.000 0.000 0.284 99 T C -0.563 174.178 174.700 0.068 0.000 0.992 99 T CA -0.493 61.659 62.100 0.086 0.000 0.957 99 T CB 1.370 70.281 68.868 0.073 0.000 0.942 99 T HN 0.554 nan 8.240 nan 0.000 0.439 100 L N 0.282 121.536 121.223 0.052 0.000 2.672 100 L HA 0.610 4.950 4.340 0.000 0.000 0.256 100 L C -1.006 175.878 176.870 0.023 0.000 0.946 100 L CA -1.034 53.828 54.840 0.036 0.000 0.889 100 L CB 1.767 43.835 42.059 0.015 0.000 1.441 100 L HN 0.201 nan 8.230 nan 0.000 0.418 101 D N 0.960 121.374 120.400 0.023 0.000 2.289 101 D HA 0.063 4.703 4.640 0.000 0.000 0.207 101 D C 0.167 176.467 176.300 0.000 0.000 0.966 101 D CA 1.086 55.096 54.000 0.016 0.000 0.868 101 D CB 0.227 41.039 40.800 0.021 0.000 0.943 101 D HN 0.618 nan 8.370 nan 0.000 0.514 102 R N -0.673 119.821 120.500 -0.011 0.000 2.663 102 R HA 0.486 4.826 4.340 0.000 0.000 0.267 102 R C -3.116 173.158 176.300 -0.044 0.000 1.038 102 R CA -1.477 54.608 56.100 -0.025 0.000 0.886 102 R CB 1.141 31.429 30.300 -0.020 0.000 1.249 102 R HN -0.226 nan 8.270 nan 0.000 0.463 103 P HA 0.173 nan 4.420 nan 0.000 0.278 103 P C -1.018 176.249 177.300 -0.055 0.000 1.266 103 P CA -0.613 62.458 63.100 -0.047 0.000 0.807 103 P CB 0.769 32.441 31.700 -0.048 0.000 1.094 104 K N 0.792 121.171 120.400 -0.035 0.000 2.451 104 K HA 0.101 4.421 4.320 0.000 0.000 0.280 104 K C 1.067 177.620 176.600 -0.078 0.000 1.020 104 K CA 0.007 56.264 56.287 -0.050 0.000 1.008 104 K CB 0.158 32.642 32.500 -0.027 0.000 0.917 104 K HN 0.402 nan 8.250 nan 0.000 0.478 105 L N 2.240 123.324 121.223 -0.232 0.000 2.513 105 L HA 0.013 4.353 4.340 0.000 0.000 0.222 105 L C 2.220 178.909 176.870 -0.302 0.000 1.096 105 L CA 0.385 54.952 54.840 -0.455 0.000 0.857 105 L CB -0.253 41.061 42.059 -1.241 0.000 1.026 105 L HN 0.991 nan 8.230 nan 0.000 0.469 106 G N 2.165 110.918 108.800 -0.078 0.000 2.574 106 G HA2 -0.255 3.705 3.960 0.000 0.000 0.220 106 G HA3 -0.255 3.705 3.960 0.000 0.000 0.220 106 G C -0.703 174.212 174.900 0.025 0.000 1.173 106 G CA 0.952 46.119 45.100 0.111 0.000 0.772 106 G HN 0.320 nan 8.290 nan 0.000 0.585 107 P HA 0.014 nan 4.420 nan 0.000 0.228 107 P C 0.479 177.549 177.300 -0.384 0.000 1.151 107 P CA 0.978 63.913 63.100 -0.275 0.000 0.770 107 P CB -0.049 31.403 31.700 -0.413 0.000 0.786 108 H N -2.568 116.499 119.070 -0.005 0.000 2.594 108 H HA 0.264 4.820 4.556 0.000 0.000 0.279 108 H C 1.951 177.332 175.328 0.087 0.000 1.042 108 H CA -0.290 55.761 56.048 0.005 0.000 1.177 108 H CB 0.102 29.829 29.762 -0.059 0.000 1.524 108 H HN -0.067 nan 8.280 nan 0.000 0.537 109 R N 1.622 122.265 120.500 0.237 0.000 2.083 109 R HA -0.181 4.159 4.340 0.000 0.000 0.237 109 R C 2.082 178.492 176.300 0.184 0.000 1.137 109 R CA 1.777 58.074 56.100 0.328 0.000 0.951 109 R CB 0.074 30.542 30.300 0.280 0.000 0.851 109 R HN 0.212 nan 8.270 nan 0.000 0.434 110 K N -0.279 120.189 120.400 0.114 0.000 2.026 110 K HA -0.139 4.181 4.320 0.000 0.000 0.208 110 K C 1.959 178.608 176.600 0.081 0.000 1.048 110 K CA 1.530 57.862 56.287 0.076 0.000 0.929 110 K CB -0.204 32.325 32.500 0.048 0.000 0.713 110 K HN 0.267 nan 8.250 nan 0.000 0.439 111 A N 1.325 124.202 122.820 0.096 0.000 1.902 111 A HA -0.139 4.181 4.320 0.000 0.000 0.217 111 A C 2.154 179.792 177.584 0.090 0.000 1.181 111 A CA 1.403 53.492 52.037 0.087 0.000 0.623 111 A CB -0.646 18.416 19.000 0.103 0.000 0.818 111 A HN 0.327 nan 8.150 nan 0.000 0.443 112 L N -0.640 120.659 121.223 0.127 0.000 2.017 112 L HA -0.170 4.170 4.340 0.000 0.000 0.208 112 L C 2.550 179.482 176.870 0.103 0.000 1.073 112 L CA 1.251 56.167 54.840 0.127 0.000 0.745 112 L CB -0.602 41.585 42.059 0.214 0.000 0.894 112 L HN 0.248 nan 8.230 nan 0.000 0.432 113 V N -0.343 119.634 119.914 0.104 0.000 2.343 113 V HA -0.286 3.834 4.120 0.000 0.000 0.247 113 V C 2.090 178.211 176.094 0.044 0.000 1.051 113 V CA 1.837 64.173 62.300 0.060 0.000 1.036 113 V CB -0.560 31.286 31.823 0.040 0.000 0.654 113 V HN 0.424 nan 8.190 nan 0.000 0.451 114 D N -0.323 120.105 120.400 0.046 0.000 2.144 114 D HA -0.150 4.490 4.640 0.000 0.000 0.199 114 D C 2.417 178.735 176.300 0.030 0.000 0.984 114 D CA 1.753 55.773 54.000 0.034 0.000 0.834 114 D CB -0.266 40.555 40.800 0.034 0.000 0.955 114 D HN 0.416 nan 8.370 nan 0.000 0.465 115 S N -0.420 115.302 115.700 0.036 0.000 2.355 115 S HA -0.049 4.421 4.470 0.000 0.000 0.222 115 S C 2.095 176.709 174.600 0.023 0.000 1.031 115 S CA 0.531 58.747 58.200 0.026 0.000 0.993 115 S CB -0.246 62.971 63.200 0.028 0.000 0.859 115 S HN 0.178 nan 8.310 nan 0.000 0.453 116 L N 1.092 122.333 121.223 0.031 0.000 2.083 116 L HA -0.076 4.264 4.340 0.000 0.000 0.209 116 L C 2.885 179.768 176.870 0.021 0.000 1.083 116 L CA 1.511 56.367 54.840 0.026 0.000 0.752 116 L CB -0.795 41.284 42.059 0.033 0.000 0.899 116 L HN 0.422 nan 8.230 nan 0.000 0.433 117 S N -0.044 115.668 115.700 0.021 0.000 2.370 117 S HA -0.257 4.213 4.470 0.000 0.000 0.226 117 S C 2.183 176.792 174.600 0.015 0.000 1.033 117 S CA 1.576 59.787 58.200 0.018 0.000 1.011 117 S CB -0.125 63.085 63.200 0.017 0.000 0.852 117 S HN 0.344 nan 8.310 nan 0.000 0.457 118 R N -0.428 120.081 120.500 0.014 0.000 2.066 118 R HA 0.029 4.369 4.340 0.000 0.000 0.232 118 R C 2.154 178.459 176.300 0.009 0.000 1.131 118 R CA 1.419 57.526 56.100 0.011 0.000 0.955 118 R CB -0.389 29.917 30.300 0.010 0.000 0.851 118 R HN 0.377 nan 8.270 nan 0.000 0.432 119 L N 0.149 121.377 121.223 0.007 0.000 2.093 119 L HA -0.045 4.295 4.340 0.000 0.000 0.208 119 L C 2.150 179.025 176.870 0.008 0.000 1.085 119 L CA 1.725 56.567 54.840 0.003 0.000 0.755 119 L CB -0.196 41.862 42.059 -0.001 0.000 0.904 119 L HN 0.260 nan 8.230 nan 0.000 0.435 120 M N -1.598 118.010 119.600 0.013 0.000 2.428 120 M HA 0.131 4.611 4.480 0.000 0.000 0.239 120 M C -0.030 176.280 176.300 0.018 0.000 1.121 120 M CA 0.058 55.369 55.300 0.018 0.000 1.019 120 M CB 0.403 33.016 32.600 0.022 0.000 1.485 120 M HN 0.050 nan 8.290 nan 0.000 0.484 121 R N 0.992 121.501 120.500 0.015 0.000 3.333 121 R HA -0.153 4.187 4.340 0.000 0.000 0.256 121 R C -1.193 175.116 176.300 0.016 0.000 1.010 121 R CA 0.416 56.524 56.100 0.014 0.000 0.680 121 R CB -2.474 27.834 30.300 0.014 0.000 1.102 121 R HN 0.378 nan 8.270 nan 0.000 0.440 122 L N 0.634 121.867 121.223 0.016 0.000 2.333 122 L HA 0.603 4.943 4.340 0.000 0.000 0.269 122 L C -1.724 175.154 176.870 0.014 0.000 1.010 122 L CA -2.417 52.433 54.840 0.016 0.000 0.818 122 L CB 1.833 43.903 42.059 0.019 0.000 1.306 122 L HN -0.117 nan 8.230 nan 0.000 0.430 123 P HA 0.050 nan 4.420 nan 0.000 0.272 123 P C -0.350 176.955 177.300 0.009 0.000 1.230 123 P CA -0.323 62.783 63.100 0.010 0.000 0.788 123 P CB 0.724 32.429 31.700 0.009 0.000 0.949 124 Q N 0.940 120.745 119.800 0.008 0.000 2.170 124 Q HA -0.152 4.188 4.340 0.000 0.000 0.203 124 Q C 1.395 177.396 176.000 0.002 0.000 0.976 124 Q CA 1.678 57.485 55.803 0.006 0.000 0.858 124 Q CB -0.309 28.433 28.738 0.006 0.000 0.907 124 Q HN 0.662 nan 8.270 nan 0.000 0.433 125 D N -0.409 119.992 120.400 0.002 0.000 2.363 125 D HA -0.113 4.527 4.640 0.000 0.000 0.220 125 D C 1.114 177.414 176.300 0.000 0.000 0.994 125 D CA 0.312 54.311 54.000 -0.001 0.000 0.890 125 D CB 0.067 40.867 40.800 -0.000 0.000 0.906 125 D HN 0.022 nan 8.370 nan 0.000 0.530 126 R N 0.347 120.849 120.500 0.004 0.000 2.393 126 R HA 0.245 4.585 4.340 0.000 0.000 0.244 126 R C 0.042 176.347 176.300 0.008 0.000 0.920 126 R CA -0.321 55.784 56.100 0.008 0.000 1.076 126 R CB 0.775 31.083 30.300 0.012 0.000 1.119 126 R HN 0.218 nan 8.270 nan 0.000 0.524 127 I N 0.924 121.495 120.570 0.003 0.000 2.330 127 I HA 0.259 4.429 4.170 0.000 0.000 0.286 127 I C 0.512 176.621 176.117 -0.013 0.000 1.025 127 I CA -0.515 60.786 61.300 0.002 0.000 1.197 127 I CB 1.259 39.262 38.000 0.006 0.000 1.358 127 I HN -0.049 nan 8.210 nan 0.000 0.467 128 G N 7.278 116.069 108.800 -0.014 0.000 2.800 128 G HA2 0.463 4.423 3.960 0.000 0.000 0.340 128 G HA3 0.463 4.423 3.960 0.000 0.000 0.340 128 G C -0.912 173.955 174.900 -0.054 0.000 1.089 128 G CA -0.271 44.809 45.100 -0.034 0.000 1.144 128 G HN 0.404 nan 8.290 nan 0.000 0.461 129 L N 3.551 124.712 121.223 -0.103 0.000 2.287 129 L HA 0.785 5.125 4.340 0.000 0.000 0.287 129 L C 0.358 177.020 176.870 -0.347 0.000 1.022 129 L CA -0.393 54.350 54.840 -0.161 0.000 0.814 129 L CB 1.562 43.545 42.059 -0.127 0.000 1.217 129 L HN 0.415 nan 8.230 nan 0.000 0.420 130 T N 1.131 115.511 114.554 -0.290 0.000 2.916 130 T HA 0.733 5.083 4.350 0.000 0.000 0.292 130 T C -0.666 173.901 174.700 -0.221 0.000 1.055 130 T CA -0.555 61.329 62.100 -0.361 0.000 1.009 130 T CB 1.266 70.050 68.868 -0.140 0.000 1.118 130 T HN 0.200 nan 8.240 nan 0.000 0.497 131 F N 0.882 120.847 119.950 0.025 0.000 2.520 131 F HA 0.771 5.298 4.527 -0.000 0.000 0.322 131 F C 0.351 176.166 175.800 0.024 0.000 1.103 131 F CA -1.265 56.751 58.000 0.026 0.000 0.926 131 F CB 2.050 41.066 39.000 0.028 0.000 1.154 131 F HN 0.416 nan 8.300 nan 0.000 0.453 132 K N 0.552 121.085 120.400 0.222 0.000 2.482 132 K HA 0.591 4.911 4.320 0.000 0.000 0.257 132 K C -0.446 176.212 176.600 0.096 0.000 0.969 132 K CA -0.715 55.648 56.287 0.128 0.000 0.842 132 K CB 2.278 34.833 32.500 0.092 0.000 1.359 132 K HN 0.721 nan 8.250 nan 0.000 0.441 133 T N -2.965 111.631 114.554 0.069 0.000 2.948 133 T HA 0.240 4.590 4.350 0.000 0.000 0.285 133 T C 1.019 175.746 174.700 0.046 0.000 1.019 133 T CA -0.369 61.761 62.100 0.050 0.000 1.013 133 T CB 1.189 70.080 68.868 0.038 0.000 1.117 133 T HN 0.471 nan 8.240 nan 0.000 0.533 134 S N -0.356 115.368 115.700 0.041 0.000 2.593 134 S HA 0.078 4.548 4.470 0.000 0.000 0.217 134 S C 0.450 175.068 174.600 0.029 0.000 0.966 134 S CA 0.074 58.295 58.200 0.036 0.000 0.914 134 S CB -0.742 62.481 63.200 0.038 0.000 0.776 134 S HN 0.802 nan 8.310 nan 0.000 0.523 135 E N 0.403 120.620 120.200 0.028 0.000 2.440 135 E HA -0.224 4.126 4.350 0.000 0.000 0.246 135 E C 0.951 177.563 176.600 0.021 0.000 1.165 135 E CA 0.908 57.322 56.400 0.023 0.000 0.726 135 E CB -2.204 27.509 29.700 0.021 0.000 1.271 135 E HN 1.139 nan 8.360 nan 0.000 0.397 136 G N -0.758 108.056 108.800 0.024 0.000 2.184 136 G HA2 -0.402 3.558 3.960 0.000 0.000 0.264 136 G HA3 -0.402 3.558 3.960 0.000 0.000 0.264 136 G C 0.771 175.685 174.900 0.023 0.000 0.975 136 G CA 0.555 45.669 45.100 0.023 0.000 0.642 136 G HN 0.343 nan 8.290 nan 0.000 0.536 137 L N 0.582 121.818 121.223 0.021 0.000 2.056 137 L HA 0.571 4.911 4.340 0.000 0.000 0.207 137 L C 1.886 178.766 176.870 0.016 0.000 1.078 137 L CA 2.957 57.806 54.840 0.015 0.000 0.749 137 L CB -0.529 41.537 42.059 0.011 0.000 0.901 137 L HN 1.192 nan 8.230 nan 0.000 0.433 138 A N -0.571 122.266 122.820 0.030 0.000 3.370 138 A HA 0.512 4.832 4.320 0.000 0.000 0.295 138 A C -1.962 175.679 177.584 0.095 0.000 1.030 138 A CA -0.542 51.526 52.037 0.051 0.000 0.883 138 A CB -0.005 19.000 19.000 0.009 0.000 1.191 138 A HN 0.230 nan 8.150 nan 0.000 0.507 139 P HA 0.031 nan 4.420 nan 0.000 0.241 139 P C 0.569 177.910 177.300 0.069 0.000 1.191 139 P CA 0.819 63.958 63.100 0.064 0.000 0.771 139 P CB 0.513 32.239 31.700 0.044 0.000 0.929 140 S N -1.171 114.600 115.700 0.118 0.000 2.754 140 S HA 0.194 4.664 4.470 0.000 0.000 0.247 140 S C 0.085 174.671 174.600 -0.022 0.000 1.031 140 S CA -0.409 57.818 58.200 0.045 0.000 1.014 140 S CB -0.107 63.102 63.200 0.015 0.000 0.918 140 S HN 0.276 nan 8.310 nan 0.000 0.519 141 H N -0.101 118.984 119.070 0.024 0.000 2.821 141 H HA 0.474 5.030 4.556 0.000 0.000 0.373 141 H C -1.033 174.317 175.328 0.036 0.000 1.165 141 H CA -0.602 55.468 56.048 0.037 0.000 1.154 141 H CB 2.092 31.873 29.762 0.033 0.000 1.765 141 H HN 0.076 nan 8.280 nan 0.000 0.549 142 V N 2.454 122.469 119.914 0.168 0.000 2.427 142 V HA 0.258 4.378 4.120 0.000 0.000 0.286 142 V C -0.837 175.341 176.094 0.141 0.000 1.034 142 V CA -0.217 62.155 62.300 0.120 0.000 0.893 142 V CB 1.408 33.278 31.823 0.078 0.000 0.982 142 V HN 0.742 nan 8.190 nan 0.000 0.452 143 Q N 4.742 124.604 119.800 0.104 0.000 2.377 143 Q HA 0.850 5.190 4.340 0.000 0.000 0.271 143 Q C -0.902 175.143 176.000 0.076 0.000 1.077 143 Q CA -0.650 55.203 55.803 0.084 0.000 0.820 143 Q CB 2.366 31.139 28.738 0.059 0.000 1.347 143 Q HN 0.980 nan 8.270 nan 0.000 0.444 144 A N 2.158 125.015 122.820 0.062 0.000 2.414 144 A HA 0.813 5.133 4.320 0.000 0.000 0.306 144 A C -1.141 176.450 177.584 0.011 0.000 1.054 144 A CA -0.723 51.345 52.037 0.051 0.000 0.724 144 A CB 1.406 20.440 19.000 0.056 0.000 1.267 144 A HN 0.714 nan 8.150 nan 0.000 0.418 145 R N 0.461 120.964 120.500 0.006 0.000 2.621 145 R HA 0.746 5.086 4.340 0.000 0.000 0.284 145 R C -0.905 175.369 176.300 -0.044 0.000 0.998 145 R CA -0.550 55.511 56.100 -0.066 0.000 0.895 145 R CB 2.524 32.838 30.300 0.023 0.000 1.195 145 R HN 0.965 nan 8.270 nan 0.000 0.450 146 A N 2.181 124.910 122.820 -0.151 0.000 2.449 146 A HA 0.700 5.020 4.320 0.000 0.000 0.302 146 A C -1.064 176.530 177.584 0.016 0.000 1.048 146 A CA -0.671 51.342 52.037 -0.039 0.000 0.708 146 A CB 1.844 20.826 19.000 -0.030 0.000 1.274 146 A HN 0.360 nan 8.150 nan 0.000 0.410 147 V N 2.075 122.060 119.914 0.117 0.000 2.555 147 V HA 0.685 4.805 4.120 0.000 0.000 0.302 147 V C 0.016 176.166 176.094 0.094 0.000 1.038 147 V CA -0.533 61.867 62.300 0.166 0.000 0.887 147 V CB 1.446 33.381 31.823 0.186 0.000 0.991 147 V HN 1.169 nan 8.190 nan 0.000 0.434 148 V N 2.947 122.914 119.914 0.088 0.000 2.864 148 V HA 0.866 4.986 4.120 0.000 0.000 0.314 148 V C -1.011 175.121 176.094 0.063 0.000 1.073 148 V CA -0.969 61.372 62.300 0.068 0.000 0.956 148 V CB 1.940 33.804 31.823 0.068 0.000 1.023 148 V HN 0.685 nan 8.190 nan 0.000 0.435 149 L N 3.709 124.964 121.223 0.053 0.000 2.385 149 L HA 0.874 5.214 4.340 0.000 0.000 0.273 149 L C -1.208 175.693 176.870 0.051 0.000 0.990 149 L CA -0.314 54.552 54.840 0.044 0.000 0.821 149 L CB 1.605 43.684 42.059 0.033 0.000 1.279 149 L HN 0.796 nan 8.230 nan 0.000 0.412 150 L N 4.319 125.573 121.223 0.052 0.000 2.401 150 L HA 0.798 5.138 4.340 0.000 0.000 0.266 150 L C -0.890 176.015 176.870 0.057 0.000 0.991 150 L CA -0.452 54.431 54.840 0.072 0.000 0.818 150 L CB 2.008 44.144 42.059 0.129 0.000 1.321 150 L HN 0.670 nan 8.230 nan 0.000 0.413 151 D N 0.000 120.435 120.400 0.059 0.000 6.856 151 D HA 0.000 4.640 4.640 0.000 0.000 0.175 151 D CA 0.000 54.029 54.000 0.048 0.000 0.868 151 D CB 0.000 40.827 40.800 0.045 0.000 0.688 151 D HN 0.000 nan 8.370 nan 0.000 0.683