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 3jvh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDFRIGQGYD VHQLVPGRPL IIGGVTIPYE RGLLGHSDAD VLLHAITDAL DATA SEQUENCE FGAAALGDIG RHFSDTDPRF KGADSRALLR ECASRVAQAG FAIRNVDSTI DATA SEQUENCE IAQAPKLAPH IDAMRANIAA DLDLPLDRVN VKAKTNEKLG YLGRGEGIEA DATA SEQUENCE QAAALVVR 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 0.000 176.126 176.300 -0.291 0.000 1.140 1 M CA 0.000 55.159 55.300 -0.235 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 2 D N 1.756 121.950 120.400 -0.344 0.000 2.619 2 D HA 0.516 5.156 4.640 -0.001 0.000 0.224 2 D C -0.731 175.485 176.300 -0.139 0.000 1.133 2 D CA -0.104 53.802 54.000 -0.156 0.000 1.017 2 D CB -0.868 39.871 40.800 -0.102 0.000 1.077 2 D HN 0.462 nan 8.370 nan 0.000 0.503 3 F N 1.855 121.853 119.950 0.081 0.000 2.382 3 F HA 0.458 4.984 4.527 -0.001 0.000 0.331 3 F C 1.240 177.094 175.800 0.091 0.000 1.121 3 F CA -0.215 57.837 58.000 0.087 0.000 1.183 3 F CB 0.790 39.822 39.000 0.053 0.000 1.207 3 F HN -0.095 nan 8.300 nan 0.000 0.555 4 R N 2.824 123.497 120.500 0.288 0.000 2.698 4 R HA 0.581 4.920 4.340 -0.001 0.000 0.275 4 R C -1.051 175.304 176.300 0.091 0.000 1.001 4 R CA -0.826 55.361 56.100 0.144 0.000 0.896 4 R CB 2.064 32.400 30.300 0.059 0.000 1.218 4 R HN 0.793 nan 8.270 nan 0.000 0.462 5 I N -2.075 118.523 120.570 0.047 0.000 2.648 5 I HA 0.922 5.092 4.170 -0.001 0.000 0.304 5 I C -0.026 176.089 176.117 -0.004 0.000 1.009 5 I CA -0.869 60.443 61.300 0.020 0.000 1.114 5 I CB 2.533 40.544 38.000 0.017 0.000 1.293 5 I HN 0.546 nan 8.210 nan 0.000 0.449 6 G N 3.429 112.224 108.800 -0.008 0.000 2.619 6 G HA2 0.649 4.608 3.960 -0.001 0.000 0.296 6 G HA3 0.649 4.608 3.960 -0.001 0.000 0.296 6 G C -1.739 173.166 174.900 0.008 0.000 1.334 6 G CA -0.657 44.438 45.100 -0.007 0.000 0.934 6 G HN 0.859 nan 8.290 nan 0.000 0.476 7 Q N -0.655 119.158 119.800 0.023 0.000 2.389 7 Q HA 0.794 5.133 4.340 -0.001 0.000 0.277 7 Q C -0.417 175.620 176.000 0.062 0.000 1.082 7 Q CA -0.926 54.900 55.803 0.038 0.000 0.810 7 Q CB 2.160 30.920 28.738 0.038 0.000 1.374 7 Q HN 1.022 nan 8.270 nan 0.000 0.422 8 G N 0.409 109.258 108.800 0.082 0.000 2.612 8 G HA2 0.578 4.538 3.960 -0.001 0.000 0.298 8 G HA3 0.578 4.538 3.960 -0.001 0.000 0.298 8 G C -2.330 172.675 174.900 0.176 0.000 1.336 8 G CA -0.821 44.349 45.100 0.116 0.000 0.953 8 G HN 0.592 nan 8.290 nan 0.000 0.482 9 Y N 0.802 121.131 120.300 0.049 0.000 2.492 9 Y HA 0.668 5.217 4.550 -0.001 0.000 0.346 9 Y C -1.668 174.271 175.900 0.065 0.000 0.997 9 Y CA -0.957 57.173 58.100 0.050 0.000 1.025 9 Y CB 2.783 41.266 38.460 0.039 0.000 1.263 9 Y HN 0.620 nan 8.280 nan 0.000 0.454 10 D N 3.084 123.069 120.400 -0.690 0.000 2.655 10 D HA 0.583 5.222 4.640 -0.001 0.000 0.229 10 D C -2.026 173.872 176.300 -0.670 0.000 1.229 10 D CA -0.237 53.434 54.000 -0.548 0.000 0.807 10 D CB 2.648 43.397 40.800 -0.085 0.000 1.514 10 D HN 0.544 nan 8.370 nan 0.000 0.444 11 V N 3.038 122.687 119.914 -0.440 0.000 2.932 11 V HA 0.556 4.675 4.120 -0.001 0.000 0.307 11 V C -1.766 174.177 176.094 -0.252 0.000 1.147 11 V CA -0.312 61.850 62.300 -0.229 0.000 0.951 11 V CB 2.088 33.844 31.823 -0.111 0.000 1.031 11 V HN 0.712 nan 8.190 nan 0.000 0.426 12 H N 3.543 122.599 119.070 -0.025 0.000 2.895 12 H HA 0.445 5.000 4.556 -0.002 0.000 0.373 12 H C -0.910 174.424 175.328 0.010 0.000 1.174 12 H CA -0.632 55.415 56.048 -0.001 0.000 1.144 12 H CB 2.373 32.135 29.762 -0.000 0.000 1.793 12 H HN 0.682 nan 8.280 nan 0.000 0.551 13 Q N 1.160 121.038 119.800 0.130 0.000 2.392 13 Q HA 0.119 4.459 4.340 -0.001 0.000 0.262 13 Q C -0.527 175.536 176.000 0.105 0.000 1.003 13 Q CA -0.458 55.398 55.803 0.089 0.000 0.888 13 Q CB 1.105 29.877 28.738 0.057 0.000 1.260 13 Q HN 0.124 nan 8.270 nan 0.000 0.435 14 L N 3.454 124.734 121.223 0.095 0.000 2.272 14 L HA 0.420 4.759 4.340 -0.001 0.000 0.289 14 L C -0.794 176.125 176.870 0.081 0.000 1.032 14 L CA -0.269 54.630 54.840 0.099 0.000 0.810 14 L CB 1.228 43.362 42.059 0.126 0.000 1.205 14 L HN 0.481 nan 8.230 nan 0.000 0.422 15 V N 3.799 123.753 119.914 0.066 0.000 3.078 15 V HA 0.809 4.929 4.120 -0.001 0.000 0.311 15 V C -2.722 173.385 176.094 0.022 0.000 1.138 15 V CA -1.986 60.339 62.300 0.041 0.000 1.007 15 V CB 1.877 33.721 31.823 0.035 0.000 1.045 15 V HN 0.666 nan 8.190 nan 0.000 0.432 16 P HA 0.346 nan 4.420 nan 0.000 0.272 16 P C 0.779 178.073 177.300 -0.010 0.000 1.223 16 P CA 1.484 64.572 63.100 -0.019 0.000 0.784 16 P CB 1.133 32.818 31.700 -0.025 0.000 0.923 17 G N 0.752 109.541 108.800 -0.018 0.000 2.136 17 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.242 17 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.242 17 G C 0.092 174.987 174.900 -0.008 0.000 0.989 17 G CA -0.307 44.785 45.100 -0.013 0.000 0.682 17 G HN 0.604 nan 8.290 nan 0.000 0.522 18 R N -0.140 120.358 120.500 -0.004 0.000 2.670 18 R HA 0.500 4.839 4.340 -0.001 0.000 0.289 18 R C -2.789 173.509 176.300 -0.003 0.000 0.965 18 R CA -1.982 54.116 56.100 -0.004 0.000 0.899 18 R CB 1.597 31.897 30.300 0.001 0.000 1.173 18 R HN 0.031 nan 8.270 nan 0.000 0.456 19 P HA 0.055 nan 4.420 nan 0.000 0.268 19 P C -0.528 176.760 177.300 -0.019 0.000 1.205 19 P CA -0.494 62.596 63.100 -0.017 0.000 0.771 19 P CB 0.477 32.159 31.700 -0.031 0.000 0.858 20 L N 5.257 126.476 121.223 -0.006 0.000 2.268 20 L HA 0.397 4.736 4.340 -0.001 0.000 0.289 20 L C -0.859 175.961 176.870 -0.083 0.000 1.064 20 L CA 0.144 54.968 54.840 -0.027 0.000 0.824 20 L CB -0.639 41.431 42.059 0.019 0.000 1.202 20 L HN 0.238 nan 8.230 nan 0.000 0.433 21 I N 6.760 127.266 120.570 -0.106 0.000 2.439 21 I HA 0.439 4.608 4.170 -0.001 0.000 0.285 21 I C -0.711 175.317 176.117 -0.147 0.000 1.021 21 I CA -0.352 60.875 61.300 -0.122 0.000 1.091 21 I CB 1.465 39.399 38.000 -0.110 0.000 1.242 21 I HN 0.458 nan 8.210 nan 0.000 0.439 22 I N 4.665 125.151 120.570 -0.138 0.000 2.534 22 I HA 0.391 4.561 4.170 -0.001 0.000 0.288 22 I C 0.844 176.899 176.117 -0.103 0.000 1.077 22 I CA -0.601 60.620 61.300 -0.131 0.000 1.051 22 I CB 2.089 40.017 38.000 -0.120 0.000 1.234 22 I HN 0.823 nan 8.210 nan 0.000 0.425 23 G N 3.998 112.741 108.800 -0.096 0.000 2.283 23 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.280 23 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.280 23 G C 1.024 175.888 174.900 -0.060 0.000 1.029 23 G CA 0.726 45.785 45.100 -0.067 0.000 0.840 23 G HN 1.656 nan 8.290 nan 0.000 0.505 24 G N -3.204 105.551 108.800 -0.076 0.000 2.184 24 G HA2 -0.072 3.887 3.960 -0.001 0.000 0.264 24 G HA3 -0.072 3.887 3.960 -0.001 0.000 0.264 24 G C 0.429 175.295 174.900 -0.058 0.000 0.975 24 G CA 0.638 45.700 45.100 -0.062 0.000 0.642 24 G HN 1.684 nan 8.290 nan 0.000 0.536 25 V N 1.806 121.679 119.914 -0.069 0.000 2.407 25 V HA 0.510 4.629 4.120 -0.001 0.000 0.278 25 V C 0.767 176.793 176.094 -0.114 0.000 1.037 25 V CA -0.003 62.253 62.300 -0.074 0.000 0.900 25 V CB 1.537 33.323 31.823 -0.062 0.000 0.983 25 V HN 0.255 nan 8.190 nan 0.000 0.459 26 T N 7.092 121.589 114.554 -0.094 0.000 2.737 26 T HA 0.470 4.819 4.350 -0.001 0.000 0.296 26 T C -0.017 174.592 174.700 -0.152 0.000 0.922 26 T CA 0.241 62.281 62.100 -0.100 0.000 1.079 26 T CB -0.138 68.695 68.868 -0.058 0.000 0.892 26 T HN 0.377 nan 8.240 nan 0.000 0.514 27 I N 6.221 126.668 120.570 -0.205 0.000 2.336 27 I HA 0.290 4.460 4.170 -0.001 0.000 0.292 27 I C -2.074 173.987 176.117 -0.094 0.000 0.991 27 I CA -2.787 58.322 61.300 -0.319 0.000 1.227 27 I CB 1.534 39.255 38.000 -0.466 0.000 1.366 27 I HN 0.310 nan 8.210 nan 0.000 0.466 28 P HA 0.063 nan 4.420 nan 0.000 0.262 28 P C -1.329 176.078 177.300 0.177 0.000 1.199 28 P CA 0.476 63.615 63.100 0.065 0.000 0.763 28 P CB 0.074 31.820 31.700 0.077 0.000 0.790 29 Y N 1.309 121.592 120.300 -0.029 0.000 2.583 29 Y HA 0.113 4.664 4.550 0.001 0.000 0.330 29 Y C 0.535 176.424 175.900 -0.018 0.000 1.185 29 Y CA -0.763 57.325 58.100 -0.020 0.000 1.107 29 Y CB 1.230 39.672 38.460 -0.031 0.000 1.344 29 Y HN 0.224 nan 8.280 nan 0.000 0.463 30 E N 1.955 121.820 120.200 -0.558 0.000 2.427 30 E HA 0.127 4.476 4.350 -0.001 0.000 0.196 30 E C -0.165 176.258 176.600 -0.295 0.000 1.028 30 E CA 0.729 56.903 56.400 -0.378 0.000 0.864 30 E CB 0.229 29.700 29.700 -0.382 0.000 0.813 30 E HN 0.362 nan 8.360 nan 0.000 0.514 31 R N -1.192 119.120 120.500 -0.314 0.000 2.912 31 R HA 0.748 5.087 4.340 -0.001 0.000 0.262 31 R C -0.128 176.264 176.300 0.154 0.000 1.057 31 R CA -0.632 55.454 56.100 -0.023 0.000 0.981 31 R CB 2.074 32.397 30.300 0.038 0.000 1.201 31 R HN 0.080 nan 8.270 nan 0.000 0.484 32 G N 0.356 109.214 108.800 0.096 0.000 2.766 32 G HA2 0.515 4.474 3.960 -0.001 0.000 0.288 32 G HA3 0.515 4.474 3.960 -0.001 0.000 0.288 32 G C -1.385 173.539 174.900 0.040 0.000 1.408 32 G CA -0.878 44.263 45.100 0.067 0.000 0.852 32 G HN 0.258 nan 8.290 nan 0.000 0.487 33 L N 0.427 121.644 121.223 -0.010 0.000 2.326 33 L HA 0.411 4.750 4.340 -0.001 0.000 0.278 33 L C -0.253 176.601 176.870 -0.026 0.000 1.092 33 L CA -0.727 54.097 54.840 -0.026 0.000 0.810 33 L CB 1.456 43.437 42.059 -0.130 0.000 1.153 33 L HN 0.331 nan 8.230 nan 0.000 0.439 34 L N 3.079 124.337 121.223 0.059 0.000 2.276 34 L HA 0.786 5.126 4.340 -0.001 0.000 0.286 34 L C 0.159 177.147 176.870 0.197 0.000 1.061 34 L CA 0.543 55.439 54.840 0.094 0.000 0.807 34 L CB 0.878 42.998 42.059 0.101 0.000 1.177 34 L HN 0.634 nan 8.230 nan 0.000 0.429 35 G N 2.326 111.210 108.800 0.141 0.000 2.550 35 G HA2 0.173 4.133 3.960 -0.001 0.000 0.293 35 G HA3 0.173 4.133 3.960 -0.001 0.000 0.293 35 G C -0.456 174.559 174.900 0.192 0.000 1.402 35 G CA -0.090 45.153 45.100 0.238 0.000 0.784 35 G HN 0.693 nan 8.290 nan 0.000 0.482 36 H N -0.003 119.152 119.070 0.142 0.000 2.363 36 H HA 0.100 4.655 4.556 -0.001 0.000 0.301 36 H C 2.155 177.550 175.328 0.113 0.000 1.074 36 H CA 2.477 58.594 56.048 0.116 0.000 1.354 36 H CB 0.055 29.892 29.762 0.125 0.000 1.397 36 H HN 0.571 nan 8.280 nan 0.000 0.516 37 S N -0.086 115.692 115.700 0.129 0.000 2.481 37 S HA -0.028 4.441 4.470 -0.001 0.000 0.267 37 S C 1.271 175.879 174.600 0.014 0.000 1.174 37 S CA -0.098 58.140 58.200 0.064 0.000 1.027 37 S CB 0.273 63.575 63.200 0.171 0.000 1.117 37 S HN 0.533 nan 8.310 nan 0.000 0.495 38 D N -0.450 119.948 120.400 -0.002 0.000 2.378 38 D HA 0.161 4.800 4.640 -0.001 0.000 0.227 38 D C 1.051 177.261 176.300 -0.150 0.000 1.012 38 D CA 0.821 54.783 54.000 -0.064 0.000 0.905 38 D CB -0.842 39.919 40.800 -0.065 0.000 0.895 38 D HN 1.289 nan 8.370 nan 0.000 0.532 39 A N 0.060 122.776 122.820 -0.174 0.000 2.925 39 A HA -0.223 4.096 4.320 -0.001 0.000 0.265 39 A C 0.371 177.515 177.584 -0.733 0.000 1.419 39 A CA 0.642 52.352 52.037 -0.545 0.000 0.807 39 A CB -2.495 16.172 19.000 -0.555 0.000 1.043 39 A HN 0.410 nan 8.150 nan 0.000 0.600 40 D N 0.319 120.326 120.400 -0.655 0.000 2.398 40 D HA 0.255 4.894 4.640 -0.001 0.000 0.250 40 D C 1.274 177.163 176.300 -0.685 0.000 1.287 40 D CA 0.942 54.608 54.000 -0.556 0.000 0.992 40 D CB 0.816 41.396 40.800 -0.368 0.000 1.071 40 D HN 0.516 nan 8.370 nan 0.000 0.514 41 V N 5.344 125.033 119.914 -0.375 0.000 2.407 41 V HA -0.230 3.889 4.120 -0.001 0.000 0.248 41 V C 2.122 178.153 176.094 -0.105 0.000 1.055 41 V CA 1.482 63.708 62.300 -0.123 0.000 1.049 41 V CB -0.247 31.591 31.823 0.025 0.000 0.662 41 V HN 0.549 nan 8.190 nan 0.000 0.455 42 L N -0.291 120.859 121.223 -0.123 0.000 2.027 42 L HA -0.049 4.290 4.340 -0.001 0.000 0.206 42 L C 2.185 179.023 176.870 -0.053 0.000 1.074 42 L CA 2.066 56.863 54.840 -0.072 0.000 0.745 42 L CB -0.590 41.428 42.059 -0.068 0.000 0.898 42 L HN 0.287 nan 8.230 nan 0.000 0.433 43 L N -1.159 120.009 121.223 -0.091 0.000 2.083 43 L HA -0.229 4.110 4.340 -0.001 0.000 0.209 43 L C 2.532 179.455 176.870 0.088 0.000 1.083 43 L CA 1.449 56.272 54.840 -0.028 0.000 0.752 43 L CB -0.943 41.087 42.059 -0.047 0.000 0.899 43 L HN 0.460 nan 8.230 nan 0.000 0.433 44 H N -0.359 118.715 119.070 0.007 0.000 2.353 44 H HA -0.135 4.420 4.556 -0.002 0.000 0.300 44 H C 2.391 177.742 175.328 0.039 0.000 1.090 44 H CA 0.750 56.825 56.048 0.046 0.000 1.327 44 H CB 0.075 29.892 29.762 0.092 0.000 1.383 44 H HN 0.397 nan 8.280 nan 0.000 0.508 45 A N 1.161 124.063 122.820 0.137 0.000 1.908 45 A HA -0.158 4.161 4.320 -0.001 0.000 0.218 45 A C 2.388 180.007 177.584 0.058 0.000 1.181 45 A CA 1.423 53.507 52.037 0.077 0.000 0.627 45 A CB -0.665 18.351 19.000 0.027 0.000 0.818 45 A HN 0.315 nan 8.150 nan 0.000 0.445 46 I N -0.703 119.887 120.570 0.033 0.000 2.252 46 I HA -0.194 3.975 4.170 -0.001 0.000 0.245 46 I C 2.560 178.657 176.117 -0.032 0.000 1.102 46 I CA 1.614 62.913 61.300 -0.002 0.000 1.385 46 I CB -0.615 37.375 38.000 -0.016 0.000 1.064 46 I HN 0.246 nan 8.210 nan 0.000 0.414 47 T N 0.015 114.558 114.554 -0.018 0.000 2.684 47 T HA -0.216 4.133 4.350 -0.001 0.000 0.267 47 T C 1.565 176.217 174.700 -0.080 0.000 1.036 47 T CA 1.698 63.735 62.100 -0.105 0.000 1.148 47 T CB -0.307 68.575 68.868 0.023 0.000 0.863 47 T HN 0.275 nan 8.240 nan 0.000 0.436 48 D N 0.888 121.339 120.400 0.086 0.000 2.117 48 D HA 0.017 4.656 4.640 -0.001 0.000 0.197 48 D C 2.303 178.657 176.300 0.090 0.000 0.987 48 D CA 1.138 55.230 54.000 0.153 0.000 0.829 48 D CB -0.421 40.467 40.800 0.147 0.000 0.961 48 D HN 0.381 nan 8.370 nan 0.000 0.460 49 A N 0.173 123.014 122.820 0.036 0.000 1.933 49 A HA -0.119 4.201 4.320 -0.001 0.000 0.218 49 A C 2.378 179.942 177.584 -0.034 0.000 1.175 49 A CA 0.926 52.969 52.037 0.011 0.000 0.628 49 A CB -0.663 18.340 19.000 0.005 0.000 0.814 49 A HN 0.242 nan 8.150 nan 0.000 0.444 50 L N -2.127 119.037 121.223 -0.099 0.000 2.044 50 L HA -0.111 4.228 4.340 -0.001 0.000 0.205 50 L C 2.434 179.212 176.870 -0.152 0.000 1.075 50 L CA 1.064 55.802 54.840 -0.170 0.000 0.747 50 L CB -0.572 41.326 42.059 -0.268 0.000 0.903 50 L HN 0.324 nan 8.230 nan 0.000 0.435 51 F N 0.508 120.395 119.950 -0.106 0.000 2.161 51 F HA -0.148 4.378 4.527 -0.002 0.000 0.300 51 F C 2.446 178.177 175.800 -0.115 0.000 1.089 51 F CA 1.254 59.171 58.000 -0.138 0.000 1.282 51 F CB -1.435 37.482 39.000 -0.138 0.000 1.010 51 F HN 0.025 nan 8.300 nan 0.000 0.485 52 G N -0.723 108.141 108.800 0.107 0.000 2.404 52 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.215 52 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.215 52 G C 1.928 176.806 174.900 -0.037 0.000 1.174 52 G CA 0.822 45.944 45.100 0.037 0.000 0.780 52 G HN 0.455 nan 8.290 nan 0.000 0.537 53 A N 0.968 123.738 122.820 -0.083 0.000 1.978 53 A HA 0.281 4.600 4.320 -0.001 0.000 0.220 53 A C 2.580 179.946 177.584 -0.364 0.000 1.170 53 A CA 2.161 54.103 52.037 -0.159 0.000 0.636 53 A CB -0.497 18.418 19.000 -0.142 0.000 0.810 53 A HN 0.838 nan 8.150 nan 0.000 0.448 54 A N -1.783 120.771 122.820 -0.443 0.000 2.251 54 A HA 0.515 4.834 4.320 -0.001 0.000 0.209 54 A C 1.366 178.781 177.584 -0.281 0.000 1.187 54 A CA 1.056 52.620 52.037 -0.788 0.000 0.823 54 A CB -0.904 17.770 19.000 -0.543 0.000 0.846 54 A HN 2.016 nan 8.150 nan 0.000 0.486 55 A N -1.095 121.652 122.820 -0.122 0.000 2.687 55 A HA -0.154 4.165 4.320 -0.001 0.000 0.299 55 A C 0.614 178.215 177.584 0.029 0.000 1.497 55 A CA 1.196 53.225 52.037 -0.014 0.000 0.751 55 A CB -2.261 16.748 19.000 0.015 0.000 1.048 55 A HN 0.661 nan 8.150 nan 0.000 0.464 56 L N -1.251 120.003 121.223 0.052 0.000 2.818 56 L HA 0.479 4.818 4.340 -0.001 0.000 0.243 56 L C 1.610 178.495 176.870 0.025 0.000 1.185 56 L CA 0.454 55.345 54.840 0.086 0.000 0.988 56 L CB -0.224 41.934 42.059 0.164 0.000 1.292 56 L HN 1.458 nan 8.230 nan 0.000 0.519 57 G N 1.572 110.367 108.800 -0.008 0.000 2.603 57 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.245 57 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.245 57 G C -0.920 173.956 174.900 -0.041 0.000 1.195 57 G CA 0.073 45.139 45.100 -0.057 0.000 0.953 57 G HN 0.436 nan 8.290 nan 0.000 0.566 58 D N -1.671 118.661 120.400 -0.112 0.000 2.677 58 D HA 0.563 5.202 4.640 -0.001 0.000 0.298 58 D C 1.151 177.394 176.300 -0.096 0.000 1.250 58 D CA -0.109 53.881 54.000 -0.016 0.000 0.888 58 D CB 0.485 41.298 40.800 0.023 0.000 1.397 58 D HN 0.958 nan 8.370 nan 0.000 0.461 59 I N 0.127 120.756 120.570 0.098 0.000 2.361 59 I HA -0.040 4.129 4.170 -0.001 0.000 0.251 59 I C 1.889 177.979 176.117 -0.045 0.000 1.133 59 I CA 1.813 63.193 61.300 0.132 0.000 1.413 59 I CB -0.319 37.817 38.000 0.228 0.000 1.073 59 I HN 0.600 nan 8.210 nan 0.000 0.424 60 G N 0.628 109.391 108.800 -0.061 0.000 2.422 60 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.218 60 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.218 60 G C 1.772 176.580 174.900 -0.153 0.000 1.146 60 G CA 0.792 45.839 45.100 -0.088 0.000 0.769 60 G HN 0.396 nan 8.290 nan 0.000 0.547 61 R N -0.618 119.750 120.500 -0.219 0.000 2.075 61 R HA -0.066 4.273 4.340 -0.001 0.000 0.232 61 R C 2.237 178.231 176.300 -0.510 0.000 1.126 61 R CA 1.382 57.278 56.100 -0.339 0.000 0.963 61 R CB -0.360 29.702 30.300 -0.396 0.000 0.858 61 R HN 0.457 nan 8.270 nan 0.000 0.435 62 H N -1.581 117.121 119.070 -0.614 0.000 2.431 62 H HA 0.035 4.590 4.556 -0.002 0.000 0.295 62 H C -0.117 174.718 175.328 -0.822 0.000 1.038 62 H CA 0.843 56.362 56.048 -0.882 0.000 1.360 62 H CB 0.479 29.355 29.762 -1.476 0.000 1.433 62 H HN 0.099 nan 8.280 nan 0.000 0.536 63 F N 1.508 121.339 119.950 -0.198 0.000 2.769 63 F HA 0.189 4.716 4.527 -0.001 0.000 0.358 63 F C 0.150 175.629 175.800 -0.536 0.000 1.285 63 F CA -1.148 56.408 58.000 -0.740 0.000 1.199 63 F CB 0.435 38.822 39.000 -1.022 0.000 1.558 63 F HN -0.157 nan 8.300 nan 0.000 0.583 64 S N -1.696 114.011 115.700 0.011 0.000 2.549 64 S HA 0.284 4.753 4.470 -0.001 0.000 0.286 64 S C 0.975 175.626 174.600 0.085 0.000 1.314 64 S CA 0.113 58.347 58.200 0.056 0.000 1.062 64 S CB 0.783 64.035 63.200 0.088 0.000 0.865 64 S HN 0.676 nan 8.310 nan 0.000 0.498 65 D N 1.207 121.588 120.400 -0.032 0.000 2.371 65 D HA 0.027 4.667 4.640 -0.001 0.000 0.221 65 D C 1.643 177.698 176.300 -0.407 0.000 0.986 65 D CA 1.088 54.997 54.000 -0.151 0.000 0.899 65 D CB -0.675 40.080 40.800 -0.075 0.000 0.902 65 D HN 0.829 nan 8.370 nan 0.000 0.530 66 T N -3.830 110.608 114.554 -0.194 0.000 3.040 66 T HA 0.153 4.502 4.350 -0.001 0.000 0.250 66 T C 0.427 175.086 174.700 -0.068 0.000 1.058 66 T CA 0.037 62.038 62.100 -0.165 0.000 0.988 66 T CB 0.365 69.193 68.868 -0.066 0.000 0.993 66 T HN 0.199 nan 8.240 nan 0.000 0.519 67 D N 3.355 123.786 120.400 0.051 0.000 2.325 67 D HA 0.197 4.836 4.640 -0.001 0.000 0.251 67 D C -1.371 175.068 176.300 0.230 0.000 1.196 67 D CA -2.428 51.666 54.000 0.157 0.000 0.866 67 D CB 1.901 42.883 40.800 0.304 0.000 1.101 67 D HN 0.031 nan 8.370 nan 0.000 0.476 68 P HA -0.147 nan 4.420 nan 0.000 0.225 68 P C 1.082 178.406 177.300 0.040 0.000 1.148 68 P CA 0.653 63.851 63.100 0.163 0.000 0.779 68 P CB 0.065 31.809 31.700 0.073 0.000 0.780 69 R N -0.877 119.544 120.500 -0.132 0.000 2.237 69 R HA -0.007 4.332 4.340 -0.001 0.000 0.219 69 R C 1.036 177.113 176.300 -0.372 0.000 1.080 69 R CA 1.109 57.010 56.100 -0.332 0.000 0.995 69 R CB -1.019 28.959 30.300 -0.536 0.000 0.875 69 R HN 0.093 nan 8.270 nan 0.000 0.462 70 F N 1.422 121.465 119.950 0.155 0.000 2.664 70 F HA 0.311 4.837 4.527 -0.002 0.000 0.303 70 F C 0.989 176.722 175.800 -0.112 0.000 1.092 70 F CA -0.102 57.968 58.000 0.116 0.000 1.305 70 F CB -0.124 39.019 39.000 0.238 0.000 1.054 70 F HN 0.004 nan 8.300 nan 0.000 0.565 71 K N 0.723 121.013 120.400 -0.182 0.000 2.402 71 K HA 0.468 4.787 4.320 -0.001 0.000 0.285 71 K C 1.336 177.798 176.600 -0.229 0.000 1.054 71 K CA 0.304 56.258 56.287 -0.555 0.000 1.001 71 K CB -0.899 31.420 32.500 -0.302 0.000 0.946 71 K HN 0.739 nan 8.250 nan 0.000 0.473 72 G N 0.461 109.138 108.800 -0.207 0.000 2.155 72 G HA2 0.074 4.034 3.960 -0.001 0.000 0.257 72 G HA3 0.074 4.034 3.960 -0.001 0.000 0.257 72 G C 0.605 175.484 174.900 -0.036 0.000 0.983 72 G CA 0.753 45.800 45.100 -0.089 0.000 0.676 72 G HN 2.136 nan 8.290 nan 0.000 0.528 73 A N -0.011 122.811 122.820 0.004 0.000 2.531 73 A HA 0.411 4.730 4.320 -0.001 0.000 0.236 73 A C 0.662 178.261 177.584 0.026 0.000 1.062 73 A CA 0.741 52.812 52.037 0.057 0.000 0.760 73 A CB 0.301 19.409 19.000 0.180 0.000 0.995 73 A HN 0.567 nan 8.150 nan 0.000 0.501 74 D N 2.190 122.595 120.400 0.008 0.000 2.346 74 D HA 0.160 4.799 4.640 -0.001 0.000 0.260 74 D C 0.980 177.268 176.300 -0.021 0.000 1.252 74 D CA 0.404 54.396 54.000 -0.013 0.000 0.895 74 D CB 0.587 41.377 40.800 -0.017 0.000 1.097 74 D HN 0.319 nan 8.370 nan 0.000 0.489 75 S N 3.681 119.375 115.700 -0.010 0.000 2.474 75 S HA -0.088 4.382 4.470 -0.001 0.000 0.235 75 S C 1.799 176.379 174.600 -0.033 0.000 0.997 75 S CA 0.509 58.714 58.200 0.009 0.000 0.949 75 S CB 0.131 63.358 63.200 0.044 0.000 0.766 75 S HN 0.529 nan 8.310 nan 0.000 0.517 76 R N 1.197 121.672 120.500 -0.042 0.000 2.090 76 R HA 0.051 4.390 4.340 -0.001 0.000 0.228 76 R C 2.597 178.868 176.300 -0.049 0.000 1.110 76 R CA 1.174 57.249 56.100 -0.042 0.000 0.973 76 R CB -0.451 29.828 30.300 -0.034 0.000 0.869 76 R HN 0.394 nan 8.270 nan 0.000 0.440 77 A N 1.451 124.240 122.820 -0.052 0.000 1.933 77 A HA -0.119 4.200 4.320 -0.001 0.000 0.218 77 A C 2.183 179.694 177.584 -0.121 0.000 1.175 77 A CA 1.115 53.119 52.037 -0.055 0.000 0.628 77 A CB -0.494 18.486 19.000 -0.033 0.000 0.814 77 A HN 0.155 nan 8.150 nan 0.000 0.444 78 L N -1.199 119.889 121.223 -0.225 0.000 2.056 78 L HA -0.159 4.180 4.340 -0.001 0.000 0.207 78 L C 2.579 179.311 176.870 -0.229 0.000 1.078 78 L CA 1.252 55.784 54.840 -0.512 0.000 0.749 78 L CB -0.624 41.057 42.059 -0.630 0.000 0.901 78 L HN 0.467 nan 8.230 nan 0.000 0.433 79 L N 0.087 121.245 121.223 -0.109 0.000 2.046 79 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 79 L C 2.743 179.582 176.870 -0.051 0.000 1.077 79 L CA 1.675 56.476 54.840 -0.065 0.000 0.747 79 L CB -0.501 41.529 42.059 -0.049 0.000 0.896 79 L HN 0.080 nan 8.230 nan 0.000 0.432 80 R N -0.671 119.809 120.500 -0.034 0.000 2.096 80 R HA -0.193 4.146 4.340 -0.001 0.000 0.235 80 R C 2.189 178.509 176.300 0.033 0.000 1.127 80 R CA 1.376 57.472 56.100 -0.006 0.000 0.968 80 R CB -0.323 29.977 30.300 -0.000 0.000 0.861 80 R HN 0.386 nan 8.270 nan 0.000 0.440 81 E N 0.736 120.978 120.200 0.071 0.000 2.106 81 E HA -0.166 4.183 4.350 -0.001 0.000 0.192 81 E C 1.942 178.689 176.600 0.246 0.000 0.984 81 E CA 1.163 57.681 56.400 0.197 0.000 0.806 81 E CB -0.453 29.427 29.700 0.301 0.000 0.750 81 E HN 0.308 nan 8.360 nan 0.000 0.458 82 C N 0.326 119.748 119.300 0.204 0.000 2.413 82 C HA -0.062 4.397 4.460 -0.001 0.000 0.277 82 C C 2.780 177.668 174.990 -0.170 0.000 1.228 82 C CA 1.802 60.737 59.018 -0.139 0.000 1.731 82 C CB -1.402 25.998 27.740 -0.566 0.000 2.042 82 C HN 0.537 nan 8.230 nan 0.000 0.468 83 A N -0.439 122.319 122.820 -0.103 0.000 1.933 83 A HA -0.129 4.191 4.320 -0.001 0.000 0.218 83 A C 2.472 180.061 177.584 0.010 0.000 1.175 83 A CA 2.292 54.294 52.037 -0.060 0.000 0.628 83 A CB -1.276 17.701 19.000 -0.038 0.000 0.814 83 A HN 0.721 nan 8.150 nan 0.000 0.444 84 S N -0.581 115.145 115.700 0.044 0.000 2.368 84 S HA -0.181 4.288 4.470 -0.001 0.000 0.225 84 S C 2.185 176.845 174.600 0.099 0.000 1.030 84 S CA 1.493 59.737 58.200 0.074 0.000 0.999 84 S CB -0.307 62.947 63.200 0.091 0.000 0.844 84 S HN 0.645 nan 8.310 nan 0.000 0.459 85 R N 0.072 120.647 120.500 0.126 0.000 2.092 85 R HA 0.022 4.361 4.340 -0.001 0.000 0.231 85 R C 2.273 178.669 176.300 0.160 0.000 1.119 85 R CA 1.331 57.528 56.100 0.161 0.000 0.970 85 R CB -0.582 29.852 30.300 0.223 0.000 0.864 85 R HN 0.308 nan 8.270 nan 0.000 0.440 86 V N 1.273 121.256 119.914 0.115 0.000 2.295 86 V HA -0.265 3.855 4.120 -0.001 0.000 0.246 86 V C 2.475 178.703 176.094 0.223 0.000 1.049 86 V CA 2.058 64.444 62.300 0.144 0.000 1.024 86 V CB -0.692 31.139 31.823 0.013 0.000 0.648 86 V HN 0.409 nan 8.190 nan 0.000 0.447 87 A N -0.750 122.151 122.820 0.136 0.000 1.902 87 A HA -0.299 4.020 4.320 -0.001 0.000 0.217 87 A C 2.154 179.795 177.584 0.094 0.000 1.181 87 A CA 2.123 54.225 52.037 0.109 0.000 0.623 87 A CB -0.565 18.477 19.000 0.069 0.000 0.818 87 A HN 0.523 nan 8.150 nan 0.000 0.443 88 Q N -0.297 119.563 119.800 0.101 0.000 2.170 88 Q HA 0.010 4.349 4.340 -0.001 0.000 0.203 88 Q C 1.877 177.929 176.000 0.087 0.000 0.976 88 Q CA 1.675 57.528 55.803 0.084 0.000 0.858 88 Q CB -0.548 28.245 28.738 0.092 0.000 0.907 88 Q HN 0.595 nan 8.270 nan 0.000 0.433 89 A N -1.308 121.605 122.820 0.155 0.000 2.209 89 A HA 0.327 4.646 4.320 -0.001 0.000 0.212 89 A C 1.464 179.041 177.584 -0.011 0.000 1.158 89 A CA 0.989 53.136 52.037 0.184 0.000 0.742 89 A CB -0.450 18.793 19.000 0.404 0.000 0.790 89 A HN 0.598 nan 8.150 nan 0.000 0.472 90 G N -2.616 106.146 108.800 -0.064 0.000 2.154 90 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.186 90 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.186 90 G C -0.136 174.518 174.900 -0.410 0.000 1.000 90 G CA -0.119 44.817 45.100 -0.273 0.000 0.664 90 G HN 0.309 nan 8.290 nan 0.000 0.513 91 F N 1.233 121.184 119.950 0.002 0.000 2.422 91 F HA 0.770 5.296 4.527 -0.001 0.000 0.333 91 F C 0.643 176.441 175.800 -0.003 0.000 1.095 91 F CA -0.317 57.681 58.000 -0.003 0.000 1.038 91 F CB 1.981 40.986 39.000 0.009 0.000 1.156 91 F HN 0.280 nan 8.300 nan 0.000 0.483 92 A N 3.675 126.595 122.820 0.167 0.000 2.324 92 A HA 0.755 5.074 4.320 -0.001 0.000 0.330 92 A C -0.552 177.107 177.584 0.126 0.000 1.165 92 A CA -0.686 51.416 52.037 0.108 0.000 0.813 92 A CB 0.433 19.468 19.000 0.058 0.000 1.197 92 A HN 0.738 nan 8.150 nan 0.000 0.484 93 I N 2.732 123.355 120.570 0.087 0.000 2.371 93 I HA 0.231 4.400 4.170 -0.001 0.000 0.290 93 I C 1.125 177.288 176.117 0.077 0.000 1.028 93 I CA -0.561 60.782 61.300 0.072 0.000 1.345 93 I CB 1.022 39.041 38.000 0.033 0.000 1.407 93 I HN 0.742 nan 8.210 nan 0.000 0.501 94 R N 4.161 124.719 120.500 0.097 0.000 2.123 94 R HA 0.194 4.533 4.340 -0.001 0.000 0.209 94 R C 0.194 176.526 176.300 0.053 0.000 1.078 94 R CA 0.593 56.751 56.100 0.097 0.000 1.028 94 R CB -0.231 30.165 30.300 0.159 0.000 0.939 94 R HN 0.857 nan 8.270 nan 0.000 0.463 95 N N -0.660 118.063 118.700 0.038 0.000 2.961 95 N HA 0.118 4.858 4.740 -0.001 0.000 0.245 95 N C -1.128 174.387 175.510 0.007 0.000 1.404 95 N CA -0.523 52.537 53.050 0.017 0.000 0.880 95 N CB 2.052 40.544 38.487 0.008 0.000 1.461 95 N HN -0.159 nan 8.380 nan 0.000 0.510 96 V N -1.855 118.059 119.914 0.000 0.000 2.789 96 V HA 0.754 4.874 4.120 -0.001 0.000 0.311 96 V C -1.162 174.930 176.094 -0.005 0.000 1.073 96 V CA -0.606 61.691 62.300 -0.005 0.000 0.921 96 V CB 1.554 33.370 31.823 -0.011 0.000 1.009 96 V HN 0.886 nan 8.190 nan 0.000 0.426 97 D N 2.035 122.433 120.400 -0.004 0.000 2.601 97 D HA 0.869 5.508 4.640 -0.001 0.000 0.230 97 D C -0.604 175.696 176.300 0.000 0.000 1.106 97 D CA 0.374 54.373 54.000 -0.003 0.000 0.873 97 D CB 2.634 43.432 40.800 -0.003 0.000 1.515 97 D HN 1.275 nan 8.370 nan 0.000 0.468 98 S N 0.073 115.773 115.700 0.000 0.000 2.587 98 S HA 0.761 5.231 4.470 -0.001 0.000 0.269 98 S C -1.343 173.258 174.600 0.002 0.000 1.154 98 S CA -0.818 57.383 58.200 0.003 0.000 0.824 98 S CB 1.649 64.847 63.200 -0.003 0.000 1.118 98 S HN 0.316 nan 8.310 nan 0.000 0.462 99 T N 1.458 116.016 114.554 0.006 0.000 2.916 99 T HA 0.609 4.958 4.350 -0.001 0.000 0.298 99 T C -0.823 173.876 174.700 -0.002 0.000 1.031 99 T CA -0.486 61.616 62.100 0.003 0.000 0.993 99 T CB 0.884 69.758 68.868 0.011 0.000 1.045 99 T HN 0.651 nan 8.240 nan 0.000 0.454 100 I N 2.987 123.551 120.570 -0.010 0.000 2.441 100 I HA 0.551 4.720 4.170 -0.001 0.000 0.295 100 I C -0.629 175.479 176.117 -0.015 0.000 0.994 100 I CA -0.961 60.329 61.300 -0.018 0.000 1.144 100 I CB 1.655 39.638 38.000 -0.028 0.000 1.314 100 I HN 0.464 nan 8.210 nan 0.000 0.445 101 I N 5.479 126.041 120.570 -0.013 0.000 2.410 101 I HA 0.719 4.888 4.170 -0.001 0.000 0.286 101 I C -0.321 175.787 176.117 -0.016 0.000 1.009 101 I CA -0.323 60.969 61.300 -0.012 0.000 1.111 101 I CB 1.693 39.691 38.000 -0.003 0.000 1.262 101 I HN 0.649 nan 8.210 nan 0.000 0.443 102 A N 4.917 127.721 122.820 -0.026 0.000 2.517 102 A HA 0.369 4.688 4.320 -0.001 0.000 0.297 102 A C 0.183 177.747 177.584 -0.032 0.000 1.050 102 A CA -0.472 51.546 52.037 -0.032 0.000 0.694 102 A CB 2.122 21.085 19.000 -0.063 0.000 1.277 102 A HN 0.651 nan 8.150 nan 0.000 0.400 103 Q N 0.693 120.482 119.800 -0.018 0.000 2.119 103 Q HA 0.168 4.507 4.340 -0.001 0.000 0.201 103 Q C 0.495 176.484 176.000 -0.018 0.000 0.972 103 Q CA 1.821 57.619 55.803 -0.008 0.000 0.847 103 Q CB 0.172 28.919 28.738 0.016 0.000 0.903 103 Q HN 1.421 nan 8.270 nan 0.000 0.433 104 A N 0.521 123.309 122.820 -0.053 0.000 2.608 104 A HA 0.605 4.925 4.320 -0.001 0.000 0.292 104 A C -2.718 174.643 177.584 -0.372 0.000 1.066 104 A CA -1.116 50.852 52.037 -0.115 0.000 0.676 104 A CB 1.143 20.157 19.000 0.022 0.000 1.277 104 A HN 0.063 nan 8.150 nan 0.000 0.413 105 P HA 0.275 nan 4.420 nan 0.000 0.289 105 P C -0.956 176.267 177.300 -0.130 0.000 1.299 105 P CA -0.310 62.604 63.100 -0.310 0.000 0.766 105 P CB 0.386 31.870 31.700 -0.360 0.000 1.226 106 K N 0.790 121.167 120.400 -0.038 0.000 2.447 106 K HA 0.111 4.430 4.320 -0.001 0.000 0.281 106 K C 1.037 177.655 176.600 0.030 0.000 1.031 106 K CA 0.168 56.449 56.287 -0.010 0.000 1.019 106 K CB 0.081 32.579 32.500 -0.004 0.000 0.918 106 K HN 0.435 nan 8.250 nan 0.000 0.476 107 L N 1.781 123.015 121.223 0.019 0.000 2.515 107 L HA 0.018 4.357 4.340 -0.001 0.000 0.223 107 L C 2.182 179.072 176.870 0.032 0.000 1.079 107 L CA 0.321 55.202 54.840 0.069 0.000 0.857 107 L CB -0.217 41.852 42.059 0.017 0.000 1.050 107 L HN 0.709 nan 8.230 nan 0.000 0.476 108 A N 1.616 124.424 122.820 -0.020 0.000 1.915 108 A HA -0.185 4.134 4.320 -0.001 0.000 0.220 108 A C -0.157 177.366 177.584 -0.102 0.000 1.198 108 A CA 2.047 54.056 52.037 -0.047 0.000 0.647 108 A CB -1.865 17.108 19.000 -0.046 0.000 0.825 108 A HN 0.290 nan 8.150 nan 0.000 0.456 109 P HA -0.073 nan 4.420 nan 0.000 0.230 109 P C 0.650 177.677 177.300 -0.455 0.000 1.158 109 P CA 1.087 63.970 63.100 -0.361 0.000 0.769 109 P CB -0.053 31.346 31.700 -0.502 0.000 0.807 110 H N -2.345 116.708 119.070 -0.028 0.000 2.874 110 H HA 0.223 4.779 4.556 -0.001 0.000 0.264 110 H C 1.810 177.120 175.328 -0.030 0.000 1.007 110 H CA -0.134 55.896 56.048 -0.030 0.000 1.207 110 H CB 0.282 30.021 29.762 -0.038 0.000 1.487 110 H HN 0.064 nan 8.280 nan 0.000 0.505 111 I N 1.332 121.929 120.570 0.045 0.000 2.226 111 I HA -0.212 3.957 4.170 -0.001 0.000 0.245 111 I C 1.624 177.747 176.117 0.010 0.000 1.100 111 I CA 1.253 62.566 61.300 0.022 0.000 1.374 111 I CB -0.450 37.551 38.000 0.001 0.000 1.057 111 I HN 0.088 nan 8.210 nan 0.000 0.413 112 D N 1.016 121.416 120.400 -0.000 0.000 2.144 112 D HA -0.090 4.549 4.640 -0.001 0.000 0.200 112 D C 2.270 178.573 176.300 0.005 0.000 0.978 112 D CA 1.434 55.432 54.000 -0.003 0.000 0.833 112 D CB -0.013 40.781 40.800 -0.011 0.000 0.961 112 D HN 0.287 nan 8.370 nan 0.000 0.470 113 A N 0.458 123.289 122.820 0.017 0.000 1.933 113 A HA -0.156 4.163 4.320 -0.001 0.000 0.218 113 A C 2.234 179.826 177.584 0.013 0.000 1.175 113 A CA 1.264 53.315 52.037 0.022 0.000 0.628 113 A CB -0.487 18.542 19.000 0.048 0.000 0.814 113 A HN 0.161 nan 8.150 nan 0.000 0.444 114 M N -1.305 118.304 119.600 0.015 0.000 2.099 114 M HA -0.132 4.347 4.480 -0.001 0.000 0.262 114 M C 2.394 178.690 176.300 -0.007 0.000 1.067 114 M CA 1.935 57.234 55.300 -0.002 0.000 1.124 114 M CB -0.406 32.191 32.600 -0.004 0.000 1.353 114 M HN 0.482 nan 8.290 nan 0.000 0.410 115 R N 0.856 121.353 120.500 -0.004 0.000 2.096 115 R HA -0.192 4.147 4.340 -0.001 0.000 0.240 115 R C 2.167 178.464 176.300 -0.006 0.000 1.139 115 R CA 1.987 58.084 56.100 -0.006 0.000 0.952 115 R CB -0.361 29.936 30.300 -0.005 0.000 0.854 115 R HN 0.384 nan 8.270 nan 0.000 0.436 116 A N 1.074 123.892 122.820 -0.004 0.000 1.933 116 A HA -0.181 4.138 4.320 -0.001 0.000 0.218 116 A C 1.799 179.379 177.584 -0.006 0.000 1.175 116 A CA 1.683 53.718 52.037 -0.004 0.000 0.628 116 A CB -0.555 18.444 19.000 -0.001 0.000 0.814 116 A HN 0.435 nan 8.150 nan 0.000 0.444 117 N N 0.077 118.772 118.700 -0.008 0.000 2.142 117 N HA -0.067 4.672 4.740 -0.001 0.000 0.186 117 N C 1.627 177.128 175.510 -0.016 0.000 1.023 117 N CA 1.510 54.553 53.050 -0.013 0.000 0.852 117 N CB -0.436 38.040 38.487 -0.018 0.000 0.998 117 N HN 0.564 nan 8.380 nan 0.000 0.424 118 I N 1.046 121.606 120.570 -0.017 0.000 2.252 118 I HA -0.201 3.968 4.170 -0.001 0.000 0.245 118 I C 2.301 178.409 176.117 -0.014 0.000 1.102 118 I CA 0.949 62.238 61.300 -0.019 0.000 1.385 118 I CB -0.291 37.697 38.000 -0.019 0.000 1.064 118 I HN 0.043 nan 8.210 nan 0.000 0.414 119 A N 0.803 123.617 122.820 -0.010 0.000 1.908 119 A HA -0.207 4.113 4.320 -0.001 0.000 0.218 119 A C 2.551 180.132 177.584 -0.005 0.000 1.181 119 A CA 1.992 54.025 52.037 -0.006 0.000 0.627 119 A CB -0.928 18.070 19.000 -0.003 0.000 0.818 119 A HN 0.433 nan 8.150 nan 0.000 0.445 120 A N 0.013 122.829 122.820 -0.006 0.000 1.883 120 A HA -0.212 4.107 4.320 -0.001 0.000 0.217 120 A C 1.783 179.363 177.584 -0.006 0.000 1.186 120 A CA 1.976 54.010 52.037 -0.005 0.000 0.624 120 A CB -0.634 18.363 19.000 -0.005 0.000 0.822 120 A HN 0.460 nan 8.150 nan 0.000 0.444 121 D N -0.215 120.179 120.400 -0.011 0.000 2.178 121 D HA -0.043 4.596 4.640 -0.001 0.000 0.202 121 D C 1.578 177.870 176.300 -0.013 0.000 0.974 121 D CA 0.883 54.874 54.000 -0.014 0.000 0.841 121 D CB -0.168 40.619 40.800 -0.022 0.000 0.953 121 D HN 0.469 nan 8.370 nan 0.000 0.478 122 L N 0.103 121.318 121.223 -0.013 0.000 2.607 122 L HA 0.074 4.413 4.340 -0.001 0.000 0.228 122 L C 0.126 176.996 176.870 -0.000 0.000 1.123 122 L CA -0.175 54.658 54.840 -0.011 0.000 0.890 122 L CB -0.072 41.977 42.059 -0.016 0.000 1.103 122 L HN -0.113 nan 8.230 nan 0.000 0.468 123 D N 1.489 121.890 120.400 0.001 0.000 2.697 123 D HA -0.214 4.426 4.640 -0.001 0.000 0.235 123 D C -0.552 175.753 176.300 0.008 0.000 1.167 123 D CA 0.772 54.775 54.000 0.006 0.000 0.656 123 D CB -0.868 39.937 40.800 0.009 0.000 1.025 123 D HN 0.199 nan 8.370 nan 0.000 0.419 124 L N 0.163 121.389 121.223 0.006 0.000 2.333 124 L HA 0.658 4.997 4.340 -0.001 0.000 0.269 124 L C -1.650 175.224 176.870 0.006 0.000 1.010 124 L CA -2.008 52.837 54.840 0.008 0.000 0.818 124 L CB 1.775 43.838 42.059 0.007 0.000 1.306 124 L HN -0.051 nan 8.230 nan 0.000 0.430 125 P HA 0.118 nan 4.420 nan 0.000 0.272 125 P C 0.764 178.066 177.300 0.004 0.000 1.223 125 P CA -0.360 62.744 63.100 0.006 0.000 0.784 125 P CB 0.976 32.681 31.700 0.008 0.000 0.923 126 L N 0.968 122.192 121.223 0.002 0.000 2.129 126 L HA -0.198 4.142 4.340 -0.001 0.000 0.212 126 L C 1.957 178.826 176.870 -0.000 0.000 1.087 126 L CA 1.911 56.751 54.840 -0.000 0.000 0.757 126 L CB -0.958 41.101 42.059 -0.001 0.000 0.896 126 L HN 0.515 nan 8.230 nan 0.000 0.434 127 D N -0.143 120.258 120.400 0.001 0.000 2.378 127 D HA -0.160 4.480 4.640 -0.001 0.000 0.227 127 D C 1.521 177.822 176.300 0.002 0.000 1.012 127 D CA 0.476 54.477 54.000 0.001 0.000 0.905 127 D CB -0.014 40.787 40.800 0.002 0.000 0.895 127 D HN 0.410 nan 8.370 nan 0.000 0.532 128 R N 0.120 120.622 120.500 0.004 0.000 2.509 128 R HA 0.268 4.607 4.340 -0.001 0.000 0.300 128 R C -0.454 175.847 176.300 0.002 0.000 0.985 128 R CA -0.127 55.976 56.100 0.005 0.000 1.092 128 R CB 1.563 31.870 30.300 0.012 0.000 1.237 128 R HN -0.004 nan 8.270 nan 0.000 0.546 129 V N 0.831 120.745 119.914 -0.001 0.000 2.588 129 V HA 0.325 4.444 4.120 -0.001 0.000 0.304 129 V C -0.955 175.136 176.094 -0.005 0.000 1.042 129 V CA -1.058 61.240 62.300 -0.004 0.000 0.877 129 V CB 2.042 33.862 31.823 -0.005 0.000 0.996 129 V HN 0.111 nan 8.190 nan 0.000 0.425 130 N N 2.437 121.133 118.700 -0.006 0.000 2.260 130 N HA 0.755 5.495 4.740 -0.001 0.000 0.293 130 N C -1.635 173.871 175.510 -0.007 0.000 1.058 130 N CA -0.323 52.723 53.050 -0.006 0.000 0.824 130 N CB 2.304 40.788 38.487 -0.006 0.000 1.551 130 N HN 0.401 nan 8.380 nan 0.000 0.475 131 V N 2.820 122.730 119.914 -0.007 0.000 2.577 131 V HA 0.493 4.612 4.120 -0.001 0.000 0.303 131 V C -0.596 175.493 176.094 -0.007 0.000 1.042 131 V CA -0.755 61.540 62.300 -0.007 0.000 0.872 131 V CB 1.645 33.463 31.823 -0.008 0.000 0.998 131 V HN 0.579 nan 8.190 nan 0.000 0.423 132 K N 2.983 123.379 120.400 -0.007 0.000 2.259 132 K HA 0.882 5.201 4.320 -0.001 0.000 0.252 132 K C -0.570 176.025 176.600 -0.008 0.000 0.936 132 K CA -0.584 55.699 56.287 -0.007 0.000 0.810 132 K CB 2.653 35.150 32.500 -0.005 0.000 1.143 132 K HN 0.773 nan 8.250 nan 0.000 0.427 133 A N 2.918 125.732 122.820 -0.010 0.000 2.331 133 A HA 0.583 4.902 4.320 -0.001 0.000 0.320 133 A C -0.858 176.719 177.584 -0.012 0.000 1.138 133 A CA -0.712 51.318 52.037 -0.012 0.000 0.790 133 A CB 0.838 19.831 19.000 -0.012 0.000 1.206 133 A HN 0.484 nan 8.150 nan 0.000 0.470 134 K N 0.802 121.193 120.400 -0.014 0.000 2.435 134 K HA 0.641 4.960 4.320 -0.001 0.000 0.251 134 K C -0.081 176.508 176.600 -0.018 0.000 0.954 134 K CA -0.341 55.938 56.287 -0.013 0.000 0.820 134 K CB 2.179 34.674 32.500 -0.010 0.000 1.292 134 K HN 0.906 nan 8.250 nan 0.000 0.436 135 T N -1.998 112.545 114.554 -0.018 0.000 2.923 135 T HA 0.287 4.637 4.350 -0.001 0.000 0.281 135 T C 0.543 175.228 174.700 -0.024 0.000 0.995 135 T CA -0.463 61.625 62.100 -0.021 0.000 0.985 135 T CB 0.930 69.787 68.868 -0.018 0.000 1.114 135 T HN 0.389 nan 8.240 nan 0.000 0.548 136 N N 0.318 118.998 118.700 -0.033 0.000 2.279 136 N HA 0.118 4.857 4.740 -0.001 0.000 0.226 136 N C -0.280 175.207 175.510 -0.039 0.000 1.126 136 N CA -0.087 52.936 53.050 -0.045 0.000 0.846 136 N CB -0.484 37.956 38.487 -0.078 0.000 1.050 136 N HN 0.619 nan 8.380 nan 0.000 0.502 137 E N 0.834 121.018 120.200 -0.026 0.000 2.328 137 E HA -0.293 4.056 4.350 -0.001 0.000 0.233 137 E C -0.300 176.288 176.600 -0.021 0.000 1.219 137 E CA 0.657 57.045 56.400 -0.020 0.000 0.717 137 E CB -1.177 28.511 29.700 -0.019 0.000 1.210 137 E HN 0.585 nan 8.360 nan 0.000 0.381 138 K N -2.454 117.934 120.400 -0.021 0.000 3.500 138 K HA -0.224 4.095 4.320 -0.001 0.000 0.313 138 K C 0.351 176.936 176.600 -0.025 0.000 1.338 138 K CA 1.203 57.480 56.287 -0.016 0.000 0.963 138 K CB -1.297 31.198 32.500 -0.008 0.000 1.267 138 K HN 0.234 nan 8.250 nan 0.000 0.448 139 L N 1.006 122.203 121.223 -0.043 0.000 2.312 139 L HA 0.475 4.814 4.340 -0.001 0.000 0.281 139 L C 1.305 178.117 176.870 -0.097 0.000 1.070 139 L CA 0.679 55.486 54.840 -0.056 0.000 0.805 139 L CB 1.387 43.412 42.059 -0.056 0.000 1.174 139 L HN 0.378 nan 8.230 nan 0.000 0.434 140 G N 1.949 110.703 108.800 -0.076 0.000 2.698 140 G HA2 -0.371 3.588 3.960 -0.001 0.000 0.233 140 G HA3 -0.371 3.588 3.960 -0.001 0.000 0.233 140 G C 0.183 175.028 174.900 -0.092 0.000 1.352 140 G CA 0.533 45.567 45.100 -0.110 0.000 0.879 140 G HN 0.862 nan 8.290 nan 0.000 0.567 141 Y N -1.234 119.083 120.300 0.028 0.000 2.333 141 Y HA 0.218 4.768 4.550 -0.001 0.000 0.290 141 Y C 2.717 178.637 175.900 0.032 0.000 1.144 141 Y CA 1.579 59.697 58.100 0.031 0.000 1.228 141 Y CB -0.508 37.972 38.460 0.034 0.000 0.985 141 Y HN 0.369 nan 8.280 nan 0.000 0.542 142 L N 0.796 121.849 121.223 -0.283 0.000 2.056 142 L HA -0.048 4.292 4.340 -0.001 0.000 0.207 142 L C 2.839 179.685 176.870 -0.041 0.000 1.078 142 L CA 1.211 55.990 54.840 -0.102 0.000 0.749 142 L CB -1.089 40.853 42.059 -0.194 0.000 0.901 142 L HN 0.495 nan 8.230 nan 0.000 0.433 143 G N -0.131 108.626 108.800 -0.071 0.000 2.450 143 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.220 143 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.220 143 G C 1.665 176.571 174.900 0.011 0.000 1.130 143 G CA 0.319 45.403 45.100 -0.027 0.000 0.760 143 G HN 0.311 nan 8.290 nan 0.000 0.557 144 R N 0.054 120.573 120.500 0.033 0.000 2.313 144 R HA 0.198 4.537 4.340 -0.001 0.000 0.199 144 R C 1.621 177.966 176.300 0.075 0.000 0.958 144 R CA 0.388 56.522 56.100 0.057 0.000 1.047 144 R CB 0.064 30.408 30.300 0.074 0.000 0.955 144 R HN 0.337 nan 8.270 nan 0.000 0.481 145 G N 1.809 110.656 108.800 0.078 0.000 2.221 145 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.265 145 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.265 145 G C 0.401 175.371 174.900 0.118 0.000 1.041 145 G CA 0.490 45.647 45.100 0.094 0.000 0.807 145 G HN 0.463 nan 8.290 nan 0.000 0.502 146 E N -0.744 119.544 120.200 0.146 0.000 2.371 146 E HA 0.355 4.705 4.350 -0.001 0.000 0.194 146 E C 1.512 178.196 176.600 0.141 0.000 1.012 146 E CA 0.604 57.088 56.400 0.141 0.000 0.860 146 E CB 0.375 30.172 29.700 0.161 0.000 0.811 146 E HN 0.763 nan 8.360 nan 0.000 0.502 147 G N 0.169 109.078 108.800 0.182 0.000 2.600 147 G HA2 0.573 4.532 3.960 -0.001 0.000 0.293 147 G HA3 0.573 4.532 3.960 -0.001 0.000 0.293 147 G C -1.596 173.388 174.900 0.141 0.000 1.408 147 G CA -0.822 44.374 45.100 0.159 0.000 0.782 147 G HN -0.027 nan 8.290 nan 0.000 0.482 148 I N 0.315 120.949 120.570 0.107 0.000 2.545 148 I HA 0.434 4.603 4.170 -0.001 0.000 0.292 148 I C -0.402 175.743 176.117 0.047 0.000 1.040 148 I CA -0.639 60.696 61.300 0.058 0.000 1.068 148 I CB 2.492 40.499 38.000 0.011 0.000 1.251 148 I HN 0.610 nan 8.210 nan 0.000 0.424 149 E N 4.631 124.845 120.200 0.023 0.000 2.207 149 E HA 0.809 5.158 4.350 -0.001 0.000 0.270 149 E C -1.487 175.080 176.600 -0.054 0.000 0.927 149 E CA -0.707 55.673 56.400 -0.034 0.000 0.799 149 E CB 2.170 31.890 29.700 0.033 0.000 1.172 149 E HN 0.703 nan 8.360 nan 0.000 0.404 150 A N 3.369 126.120 122.820 -0.114 0.000 2.435 150 A HA 0.504 4.823 4.320 -0.001 0.000 0.304 150 A C -1.222 176.338 177.584 -0.040 0.000 1.064 150 A CA -0.666 51.334 52.037 -0.062 0.000 0.727 150 A CB 1.674 20.642 19.000 -0.053 0.000 1.284 150 A HN 0.663 nan 8.150 nan 0.000 0.415 151 Q N -0.123 119.691 119.800 0.023 0.000 2.394 151 Q HA 0.752 5.092 4.340 -0.001 0.000 0.273 151 Q C -0.696 175.331 176.000 0.044 0.000 1.089 151 Q CA -0.782 55.064 55.803 0.071 0.000 0.812 151 Q CB 2.616 31.410 28.738 0.094 0.000 1.353 151 Q HN 1.097 nan 8.270 nan 0.000 0.438 152 A N 0.799 123.650 122.820 0.052 0.000 2.539 152 A HA 0.929 5.249 4.320 -0.001 0.000 0.296 152 A C -1.724 175.878 177.584 0.030 0.000 1.073 152 A CA -0.478 51.578 52.037 0.031 0.000 0.700 152 A CB 1.827 20.840 19.000 0.022 0.000 1.296 152 A HN 0.697 nan 8.150 nan 0.000 0.405 153 A N 0.108 122.937 122.820 0.015 0.000 2.414 153 A HA 0.954 5.273 4.320 -0.001 0.000 0.306 153 A C -0.356 177.229 177.584 0.001 0.000 1.054 153 A CA 0.030 52.074 52.037 0.010 0.000 0.724 153 A CB 1.467 20.472 19.000 0.008 0.000 1.267 153 A HN 2.530 nan 8.150 nan 0.000 0.418 154 A N 1.069 123.887 122.820 -0.003 0.000 2.449 154 A HA 0.730 5.050 4.320 -0.001 0.000 0.302 154 A C -1.495 176.091 177.584 0.004 0.000 1.048 154 A CA -0.426 51.607 52.037 -0.006 0.000 0.708 154 A CB 1.341 20.326 19.000 -0.024 0.000 1.274 154 A HN 1.708 nan 8.150 nan 0.000 0.410 155 L N 3.124 124.359 121.223 0.020 0.000 2.322 155 L HA 0.806 5.146 4.340 -0.001 0.000 0.281 155 L C -0.276 176.655 176.870 0.101 0.000 1.014 155 L CA -0.342 54.532 54.840 0.058 0.000 0.815 155 L CB 1.754 43.838 42.059 0.041 0.000 1.247 155 L HN 1.029 nan 8.230 nan 0.000 0.421 156 V N 3.043 123.043 119.914 0.144 0.000 3.126 156 V HA 0.873 4.992 4.120 -0.001 0.000 0.314 156 V C -1.335 174.936 176.094 0.295 0.000 1.138 156 V CA -0.810 61.599 62.300 0.182 0.000 1.034 156 V CB 1.902 33.778 31.823 0.088 0.000 1.075 156 V HN 0.663 nan 8.190 nan 0.000 0.442 157 V N 1.461 121.523 119.914 0.248 0.000 2.733 157 V HA 0.753 4.872 4.120 -0.001 0.000 0.306 157 V C -0.101 176.042 176.094 0.083 0.000 1.084 157 V CA -0.468 61.867 62.300 0.059 0.000 0.905 157 V CB 1.889 33.536 31.823 -0.293 0.000 1.010 157 V HN 1.370 nan 8.190 nan 0.000 0.424 158 R N 0.000 120.481 120.500 -0.032 0.000 2.786 158 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 158 R CA 0.000 55.863 56.100 -0.395 0.000 0.921 158 R CB 0.000 29.952 30.300 -0.580 0.000 0.687 158 R HN 0.000 nan 8.270 nan 0.000 0.535