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 3p10_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 QAAALVVRE 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 0.000 176.220 176.300 -0.134 0.000 1.140 1 M CA 0.000 55.218 55.300 -0.137 0.000 0.988 1 M CB 0.000 32.649 32.600 0.081 0.000 1.302 2 D N 1.417 121.680 120.400 -0.228 0.000 2.619 2 D HA 0.309 4.949 4.640 -0.000 0.000 0.224 2 D C -0.615 175.636 176.300 -0.083 0.000 1.133 2 D CA 0.130 54.080 54.000 -0.083 0.000 1.017 2 D CB -0.206 40.559 40.800 -0.058 0.000 1.077 2 D HN -0.002 nan 8.370 nan 0.000 0.503 3 F N 1.923 121.921 119.950 0.080 0.000 2.410 3 F HA 0.422 4.949 4.527 -0.001 0.000 0.334 3 F C 1.286 177.136 175.800 0.084 0.000 1.134 3 F CA -0.077 57.972 58.000 0.083 0.000 1.227 3 F CB 0.757 39.788 39.000 0.052 0.000 1.194 3 F HN -0.078 nan 8.300 nan 0.000 0.571 4 R N 2.429 123.092 120.500 0.272 0.000 2.698 4 R HA 0.555 4.895 4.340 -0.000 0.000 0.275 4 R C -1.452 174.901 176.300 0.088 0.000 1.001 4 R CA -0.975 55.207 56.100 0.137 0.000 0.896 4 R CB 1.894 32.223 30.300 0.048 0.000 1.218 4 R HN 0.579 nan 8.270 nan 0.000 0.462 5 I N -1.900 118.699 120.570 0.049 0.000 2.648 5 I HA 0.887 5.056 4.170 -0.000 0.000 0.304 5 I C 0.288 176.406 176.117 0.002 0.000 1.009 5 I CA -0.926 60.389 61.300 0.026 0.000 1.114 5 I CB 2.112 40.128 38.000 0.026 0.000 1.293 5 I HN 0.593 nan 8.210 nan 0.000 0.449 6 G N 3.346 112.146 108.800 -0.000 0.000 2.619 6 G HA2 0.713 4.672 3.960 -0.000 0.000 0.296 6 G HA3 0.713 4.672 3.960 -0.000 0.000 0.296 6 G C -1.678 173.234 174.900 0.020 0.000 1.334 6 G CA -0.737 44.364 45.100 0.002 0.000 0.934 6 G HN 0.932 nan 8.290 nan 0.000 0.476 7 Q N -0.664 119.157 119.800 0.036 0.000 2.421 7 Q HA 0.803 5.143 4.340 -0.000 0.000 0.280 7 Q C -0.431 175.617 176.000 0.080 0.000 1.085 7 Q CA -0.903 54.932 55.803 0.052 0.000 0.807 7 Q CB 2.095 30.862 28.738 0.049 0.000 1.405 7 Q HN 1.057 nan 8.270 nan 0.000 0.419 8 G N 0.260 109.121 108.800 0.101 0.000 2.660 8 G HA2 0.577 4.537 3.960 -0.000 0.000 0.294 8 G HA3 0.577 4.537 3.960 -0.000 0.000 0.294 8 G C -2.356 172.664 174.900 0.199 0.000 1.369 8 G CA -0.801 44.383 45.100 0.141 0.000 0.912 8 G HN 0.595 nan 8.290 nan 0.000 0.479 9 Y N 0.654 120.998 120.300 0.073 0.000 2.492 9 Y HA 0.677 5.227 4.550 -0.000 0.000 0.346 9 Y C -1.646 174.309 175.900 0.092 0.000 0.997 9 Y CA -0.955 57.187 58.100 0.071 0.000 1.025 9 Y CB 2.827 41.321 38.460 0.057 0.000 1.263 9 Y HN 0.643 nan 8.280 nan 0.000 0.454 10 D N 2.784 122.781 120.400 -0.672 0.000 2.655 10 D HA 0.581 5.221 4.640 -0.000 0.000 0.229 10 D C -2.042 173.849 176.300 -0.681 0.000 1.229 10 D CA -0.234 53.449 54.000 -0.529 0.000 0.807 10 D CB 2.605 43.375 40.800 -0.051 0.000 1.514 10 D HN 0.549 nan 8.370 nan 0.000 0.444 11 V N 2.834 122.481 119.914 -0.444 0.000 2.932 11 V HA 0.565 4.685 4.120 -0.000 0.000 0.307 11 V C -1.789 174.143 176.094 -0.269 0.000 1.147 11 V CA -0.306 61.853 62.300 -0.235 0.000 0.951 11 V CB 2.100 33.859 31.823 -0.106 0.000 1.031 11 V HN 0.715 nan 8.190 nan 0.000 0.426 12 H N 3.505 122.559 119.070 -0.028 0.000 2.851 12 H HA 0.441 4.997 4.556 -0.001 0.000 0.372 12 H C -0.901 174.423 175.328 -0.006 0.000 1.158 12 H CA -0.624 55.416 56.048 -0.014 0.000 1.159 12 H CB 2.338 32.089 29.762 -0.018 0.000 1.757 12 H HN 0.692 nan 8.280 nan 0.000 0.546 13 Q N 1.190 121.052 119.800 0.103 0.000 2.392 13 Q HA 0.113 4.452 4.340 -0.000 0.000 0.262 13 Q C -0.520 175.528 176.000 0.081 0.000 1.003 13 Q CA -0.340 55.503 55.803 0.066 0.000 0.888 13 Q CB 1.056 29.812 28.738 0.031 0.000 1.260 13 Q HN 0.125 nan 8.270 nan 0.000 0.435 14 L N 3.494 124.763 121.223 0.076 0.000 2.272 14 L HA 0.444 4.784 4.340 -0.000 0.000 0.289 14 L C -0.896 176.012 176.870 0.063 0.000 1.032 14 L CA -0.378 54.511 54.840 0.082 0.000 0.810 14 L CB 1.302 43.428 42.059 0.112 0.000 1.205 14 L HN 0.481 nan 8.230 nan 0.000 0.422 15 V N 3.930 123.871 119.914 0.045 0.000 3.007 15 V HA 0.811 4.930 4.120 -0.000 0.000 0.311 15 V C -2.709 173.387 176.094 0.003 0.000 1.120 15 V CA -1.976 60.337 62.300 0.021 0.000 0.980 15 V CB 1.835 33.666 31.823 0.013 0.000 1.033 15 V HN 0.664 nan 8.190 nan 0.000 0.429 16 P HA 0.340 nan 4.420 nan 0.000 0.269 16 P C 0.826 178.112 177.300 -0.024 0.000 1.215 16 P CA 1.569 64.649 63.100 -0.033 0.000 0.780 16 P CB 1.053 32.731 31.700 -0.037 0.000 0.898 17 G N 0.555 109.336 108.800 -0.030 0.000 2.141 17 G HA2 -0.175 3.784 3.960 -0.000 0.000 0.242 17 G HA3 -0.175 3.784 3.960 -0.000 0.000 0.242 17 G C 0.094 174.982 174.900 -0.018 0.000 0.982 17 G CA -0.334 44.753 45.100 -0.023 0.000 0.662 17 G HN 0.609 nan 8.290 nan 0.000 0.527 18 R N -0.081 120.408 120.500 -0.018 0.000 2.686 18 R HA 0.501 4.841 4.340 -0.000 0.000 0.286 18 R C -2.795 173.495 176.300 -0.018 0.000 0.969 18 R CA -1.981 54.108 56.100 -0.020 0.000 0.898 18 R CB 1.556 31.844 30.300 -0.020 0.000 1.183 18 R HN 0.022 nan 8.270 nan 0.000 0.456 19 P HA 0.028 nan 4.420 nan 0.000 0.268 19 P C -0.499 176.782 177.300 -0.032 0.000 1.205 19 P CA -0.424 62.658 63.100 -0.030 0.000 0.771 19 P CB 0.451 32.124 31.700 -0.046 0.000 0.858 20 L N 5.342 126.555 121.223 -0.017 0.000 2.261 20 L HA 0.403 4.742 4.340 -0.000 0.000 0.289 20 L C -0.829 175.985 176.870 -0.092 0.000 1.059 20 L CA 0.176 54.994 54.840 -0.037 0.000 0.816 20 L CB -0.503 41.561 42.059 0.008 0.000 1.191 20 L HN 0.241 nan 8.230 nan 0.000 0.431 21 I N 6.863 127.363 120.570 -0.117 0.000 2.439 21 I HA 0.436 4.606 4.170 -0.000 0.000 0.285 21 I C -0.744 175.282 176.117 -0.152 0.000 1.021 21 I CA -0.314 60.907 61.300 -0.132 0.000 1.091 21 I CB 1.457 39.382 38.000 -0.127 0.000 1.242 21 I HN 0.475 nan 8.210 nan 0.000 0.439 22 I N 4.696 125.181 120.570 -0.141 0.000 2.569 22 I HA 0.399 4.569 4.170 -0.000 0.000 0.290 22 I C 0.857 176.912 176.117 -0.103 0.000 1.088 22 I CA -0.606 60.615 61.300 -0.132 0.000 1.047 22 I CB 2.087 40.015 38.000 -0.121 0.000 1.237 22 I HN 0.818 nan 8.210 nan 0.000 0.421 23 G N 3.944 112.687 108.800 -0.096 0.000 2.225 23 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.267 23 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.267 23 G C 1.014 175.877 174.900 -0.062 0.000 1.024 23 G CA 0.683 45.744 45.100 -0.066 0.000 0.784 23 G HN 1.655 nan 8.290 nan 0.000 0.507 24 G N -3.160 105.591 108.800 -0.081 0.000 2.184 24 G HA2 -0.066 3.893 3.960 -0.000 0.000 0.264 24 G HA3 -0.066 3.893 3.960 -0.000 0.000 0.264 24 G C 0.423 175.284 174.900 -0.065 0.000 0.975 24 G CA 0.645 45.701 45.100 -0.072 0.000 0.642 24 G HN 1.683 nan 8.290 nan 0.000 0.536 25 V N 1.762 121.633 119.914 -0.071 0.000 2.407 25 V HA 0.519 4.639 4.120 -0.000 0.000 0.278 25 V C 0.751 176.780 176.094 -0.108 0.000 1.037 25 V CA -0.031 62.228 62.300 -0.068 0.000 0.900 25 V CB 1.562 33.356 31.823 -0.049 0.000 0.983 25 V HN 0.250 nan 8.190 nan 0.000 0.459 26 T N 7.091 121.591 114.554 -0.090 0.000 2.737 26 T HA 0.481 4.831 4.350 -0.000 0.000 0.296 26 T C -0.043 174.574 174.700 -0.138 0.000 0.922 26 T CA 0.258 62.300 62.100 -0.097 0.000 1.079 26 T CB -0.099 68.733 68.868 -0.060 0.000 0.892 26 T HN 0.374 nan 8.240 nan 0.000 0.514 27 I N 6.197 126.651 120.570 -0.193 0.000 2.354 27 I HA 0.296 4.466 4.170 -0.000 0.000 0.292 27 I C -2.067 173.985 176.117 -0.107 0.000 0.989 27 I CA -2.795 58.317 61.300 -0.313 0.000 1.188 27 I CB 1.680 39.390 38.000 -0.484 0.000 1.342 27 I HN 0.324 nan 8.210 nan 0.000 0.457 28 P HA 0.049 nan 4.420 nan 0.000 0.262 28 P C -1.358 176.040 177.300 0.162 0.000 1.199 28 P CA 0.498 63.630 63.100 0.053 0.000 0.763 28 P CB 0.059 31.800 31.700 0.069 0.000 0.790 29 Y N 0.759 121.035 120.300 -0.040 0.000 2.583 29 Y HA 0.327 4.878 4.550 0.002 0.000 0.330 29 Y C 1.032 176.915 175.900 -0.027 0.000 1.185 29 Y CA -0.460 57.621 58.100 -0.032 0.000 1.107 29 Y CB 0.560 38.993 38.460 -0.044 0.000 1.344 29 Y HN 0.265 nan 8.280 nan 0.000 0.463 30 E N 3.340 123.206 120.200 -0.558 0.000 2.418 30 E HA 0.155 4.505 4.350 -0.000 0.000 0.197 30 E C 0.215 176.631 176.600 -0.308 0.000 1.026 30 E CA 0.986 57.155 56.400 -0.384 0.000 0.862 30 E CB 0.062 29.536 29.700 -0.376 0.000 0.799 30 E HN 0.523 nan 8.360 nan 0.000 0.518 31 R N -2.336 117.961 120.500 -0.338 0.000 2.912 31 R HA 0.706 5.046 4.340 -0.000 0.000 0.262 31 R C -0.047 176.329 176.300 0.128 0.000 1.057 31 R CA -0.342 55.725 56.100 -0.056 0.000 0.981 31 R CB 2.420 32.717 30.300 -0.004 0.000 1.201 31 R HN 0.250 nan 8.270 nan 0.000 0.484 32 G N 0.419 109.264 108.800 0.075 0.000 2.725 32 G HA2 0.518 4.478 3.960 -0.000 0.000 0.288 32 G HA3 0.518 4.478 3.960 -0.000 0.000 0.288 32 G C -1.336 173.576 174.900 0.020 0.000 1.399 32 G CA -0.864 44.264 45.100 0.047 0.000 0.859 32 G HN 0.260 nan 8.290 nan 0.000 0.479 33 L N 0.338 121.543 121.223 -0.030 0.000 2.326 33 L HA 0.421 4.761 4.340 -0.000 0.000 0.278 33 L C -0.225 176.605 176.870 -0.066 0.000 1.092 33 L CA -0.725 54.086 54.840 -0.048 0.000 0.810 33 L CB 1.461 43.438 42.059 -0.136 0.000 1.153 33 L HN 0.349 nan 8.230 nan 0.000 0.439 34 L N 2.888 124.113 121.223 0.004 0.000 2.276 34 L HA 0.808 5.147 4.340 -0.000 0.000 0.286 34 L C 0.105 177.016 176.870 0.069 0.000 1.061 34 L CA 0.525 55.374 54.840 0.015 0.000 0.807 34 L CB 0.927 43.005 42.059 0.031 0.000 1.177 34 L HN 0.635 nan 8.230 nan 0.000 0.429 35 G N 2.423 111.215 108.800 -0.013 0.000 2.506 35 G HA2 0.187 4.146 3.960 -0.000 0.000 0.292 35 G HA3 0.187 4.146 3.960 -0.000 0.000 0.292 35 G C -0.254 174.628 174.900 -0.030 0.000 1.425 35 G CA -0.373 44.738 45.100 0.020 0.000 0.788 35 G HN 0.694 nan 8.290 nan 0.000 0.490 36 H N -0.313 118.900 119.070 0.238 0.000 2.395 36 H HA 0.107 4.662 4.556 -0.001 0.000 0.299 36 H C 2.422 177.785 175.328 0.057 0.000 1.070 36 H CA 1.548 57.735 56.048 0.231 0.000 1.356 36 H CB 0.288 30.314 29.762 0.440 0.000 1.401 36 H HN 0.508 nan 8.280 nan 0.000 0.524 37 S N 0.762 116.456 115.700 -0.010 0.000 2.546 37 S HA -0.064 4.406 4.470 -0.000 0.000 0.265 37 S C 1.323 175.826 174.600 -0.163 0.000 1.190 37 S CA -0.080 57.916 58.200 -0.340 0.000 1.014 37 S CB 0.431 63.249 63.200 -0.636 0.000 1.087 37 S HN 0.455 nan 8.310 nan 0.000 0.525 38 D N -0.464 119.826 120.400 -0.183 0.000 2.392 38 D HA 0.132 4.772 4.640 -0.000 0.000 0.228 38 D C 1.066 177.230 176.300 -0.226 0.000 1.003 38 D CA 0.838 54.740 54.000 -0.163 0.000 0.917 38 D CB -0.893 39.816 40.800 -0.151 0.000 0.890 38 D HN 1.282 nan 8.370 nan 0.000 0.532 39 A N 0.039 122.697 122.820 -0.269 0.000 2.925 39 A HA -0.230 4.090 4.320 -0.000 0.000 0.265 39 A C 0.394 177.550 177.584 -0.713 0.000 1.419 39 A CA 0.676 52.368 52.037 -0.574 0.000 0.807 39 A CB -2.494 16.156 19.000 -0.584 0.000 1.043 39 A HN 0.419 nan 8.150 nan 0.000 0.600 40 D N 0.312 120.325 120.400 -0.645 0.000 2.367 40 D HA 0.244 4.884 4.640 -0.000 0.000 0.255 40 D C 1.283 177.194 176.300 -0.648 0.000 1.300 40 D CA 0.953 54.632 54.000 -0.536 0.000 0.959 40 D CB 0.807 41.386 40.800 -0.368 0.000 1.064 40 D HN 0.523 nan 8.370 nan 0.000 0.509 41 V N 5.356 125.057 119.914 -0.355 0.000 2.407 41 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 41 V C 2.144 178.182 176.094 -0.092 0.000 1.055 41 V CA 1.501 63.733 62.300 -0.114 0.000 1.049 41 V CB -0.254 31.587 31.823 0.029 0.000 0.662 41 V HN 0.559 nan 8.190 nan 0.000 0.455 42 L N -0.290 120.867 121.223 -0.110 0.000 2.027 42 L HA -0.059 4.281 4.340 -0.000 0.000 0.206 42 L C 2.179 179.028 176.870 -0.035 0.000 1.074 42 L CA 2.084 56.888 54.840 -0.059 0.000 0.745 42 L CB -0.538 41.486 42.059 -0.059 0.000 0.898 42 L HN 0.292 nan 8.230 nan 0.000 0.433 43 L N -1.244 119.936 121.223 -0.072 0.000 2.093 43 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 43 L C 2.519 179.468 176.870 0.132 0.000 1.085 43 L CA 1.390 56.228 54.840 -0.003 0.000 0.755 43 L CB -0.936 41.105 42.059 -0.030 0.000 0.904 43 L HN 0.453 nan 8.230 nan 0.000 0.435 44 H N -0.370 118.729 119.070 0.047 0.000 2.353 44 H HA -0.117 4.438 4.556 -0.001 0.000 0.300 44 H C 2.392 177.778 175.328 0.096 0.000 1.090 44 H CA 0.725 56.838 56.048 0.108 0.000 1.327 44 H CB 0.129 29.986 29.762 0.159 0.000 1.383 44 H HN 0.388 nan 8.280 nan 0.000 0.508 45 A N 1.208 124.139 122.820 0.186 0.000 1.908 45 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 45 A C 2.384 180.024 177.584 0.095 0.000 1.181 45 A CA 1.435 53.541 52.037 0.116 0.000 0.627 45 A CB -0.705 18.327 19.000 0.053 0.000 0.818 45 A HN 0.311 nan 8.150 nan 0.000 0.445 46 I N -0.626 119.984 120.570 0.066 0.000 2.252 46 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 46 I C 2.563 178.685 176.117 0.009 0.000 1.102 46 I CA 1.659 62.977 61.300 0.029 0.000 1.385 46 I CB -0.600 37.404 38.000 0.007 0.000 1.064 46 I HN 0.253 nan 8.210 nan 0.000 0.414 47 T N -0.112 114.464 114.554 0.038 0.000 2.708 47 T HA -0.202 4.148 4.350 -0.000 0.000 0.266 47 T C 1.584 176.291 174.700 0.012 0.000 1.037 47 T CA 1.623 63.708 62.100 -0.026 0.000 1.146 47 T CB -0.286 68.653 68.868 0.119 0.000 0.865 47 T HN 0.271 nan 8.240 nan 0.000 0.435 48 D N 0.932 121.428 120.400 0.160 0.000 2.117 48 D HA 0.008 4.648 4.640 -0.000 0.000 0.197 48 D C 2.295 178.674 176.300 0.133 0.000 0.987 48 D CA 1.137 55.266 54.000 0.215 0.000 0.829 48 D CB -0.412 40.508 40.800 0.200 0.000 0.961 48 D HN 0.366 nan 8.370 nan 0.000 0.460 49 A N 0.188 123.052 122.820 0.073 0.000 1.933 49 A HA -0.134 4.185 4.320 -0.000 0.000 0.218 49 A C 2.395 179.974 177.584 -0.009 0.000 1.175 49 A CA 0.980 53.039 52.037 0.037 0.000 0.628 49 A CB -0.693 18.323 19.000 0.027 0.000 0.814 49 A HN 0.260 nan 8.150 nan 0.000 0.444 50 L N -2.187 118.994 121.223 -0.070 0.000 2.044 50 L HA -0.108 4.232 4.340 -0.000 0.000 0.205 50 L C 2.429 179.215 176.870 -0.140 0.000 1.075 50 L CA 1.038 55.787 54.840 -0.151 0.000 0.747 50 L CB -0.531 41.377 42.059 -0.252 0.000 0.903 50 L HN 0.336 nan 8.230 nan 0.000 0.435 51 F N 0.408 120.313 119.950 -0.075 0.000 2.161 51 F HA -0.132 4.395 4.527 -0.001 0.000 0.300 51 F C 2.437 178.183 175.800 -0.089 0.000 1.089 51 F CA 1.239 59.174 58.000 -0.107 0.000 1.282 51 F CB -1.367 37.577 39.000 -0.094 0.000 1.010 51 F HN 0.019 nan 8.300 nan 0.000 0.485 52 G N -0.736 108.139 108.800 0.125 0.000 2.402 52 G HA2 -0.130 3.829 3.960 -0.000 0.000 0.216 52 G HA3 -0.130 3.829 3.960 -0.000 0.000 0.216 52 G C 1.909 176.794 174.900 -0.026 0.000 1.162 52 G CA 0.756 45.889 45.100 0.055 0.000 0.777 52 G HN 0.444 nan 8.290 nan 0.000 0.539 53 A N 0.878 123.652 122.820 -0.078 0.000 1.972 53 A HA 0.368 4.688 4.320 -0.000 0.000 0.219 53 A C 2.540 179.902 177.584 -0.370 0.000 1.169 53 A CA 1.976 53.917 52.037 -0.160 0.000 0.635 53 A CB -0.414 18.500 19.000 -0.144 0.000 0.810 53 A HN 0.776 nan 8.150 nan 0.000 0.446 54 A N -1.659 120.897 122.820 -0.439 0.000 2.251 54 A HA 0.519 4.839 4.320 -0.000 0.000 0.209 54 A C 1.347 178.791 177.584 -0.233 0.000 1.187 54 A CA 1.019 52.604 52.037 -0.754 0.000 0.823 54 A CB -0.914 17.780 19.000 -0.510 0.000 0.846 54 A HN 1.971 nan 8.150 nan 0.000 0.486 55 A N -1.054 121.708 122.820 -0.096 0.000 2.687 55 A HA -0.154 4.166 4.320 -0.000 0.000 0.299 55 A C 0.584 178.199 177.584 0.051 0.000 1.497 55 A CA 1.196 53.237 52.037 0.007 0.000 0.751 55 A CB -2.259 16.761 19.000 0.033 0.000 1.048 55 A HN 0.669 nan 8.150 nan 0.000 0.464 56 L N -1.137 120.133 121.223 0.079 0.000 2.910 56 L HA 0.482 4.822 4.340 -0.000 0.000 0.252 56 L C 1.597 178.503 176.870 0.059 0.000 1.195 56 L CA 0.425 55.336 54.840 0.118 0.000 1.003 56 L CB -0.265 41.920 42.059 0.210 0.000 1.328 56 L HN 1.456 nan 8.230 nan 0.000 0.540 57 G N 1.600 110.412 108.800 0.020 0.000 2.603 57 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.245 57 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.245 57 G C -0.846 174.048 174.900 -0.010 0.000 1.195 57 G CA 0.096 45.177 45.100 -0.032 0.000 0.953 57 G HN 0.452 nan 8.290 nan 0.000 0.566 58 D N -1.669 118.685 120.400 -0.077 0.000 2.677 58 D HA 0.570 5.210 4.640 -0.000 0.000 0.298 58 D C 1.185 177.453 176.300 -0.052 0.000 1.250 58 D CA -0.134 53.877 54.000 0.018 0.000 0.888 58 D CB 0.448 41.280 40.800 0.053 0.000 1.397 58 D HN 0.846 nan 8.370 nan 0.000 0.461 59 I N 0.088 120.750 120.570 0.153 0.000 2.361 59 I HA -0.063 4.107 4.170 -0.000 0.000 0.251 59 I C 1.943 178.107 176.117 0.080 0.000 1.133 59 I CA 1.827 63.268 61.300 0.235 0.000 1.413 59 I CB -0.271 37.936 38.000 0.346 0.000 1.073 59 I HN 0.627 nan 8.210 nan 0.000 0.424 60 G N 0.346 109.148 108.800 0.003 0.000 2.422 60 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.218 60 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.218 60 G C 1.746 176.553 174.900 -0.154 0.000 1.140 60 G CA 0.660 45.716 45.100 -0.072 0.000 0.775 60 G HN 0.361 nan 8.290 nan 0.000 0.545 61 R N -0.518 119.856 120.500 -0.211 0.000 2.081 61 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 61 R C 2.214 178.203 176.300 -0.518 0.000 1.131 61 R CA 1.436 57.328 56.100 -0.346 0.000 0.960 61 R CB -0.382 29.683 30.300 -0.390 0.000 0.856 61 R HN 0.437 nan 8.270 nan 0.000 0.436 62 H N -1.664 117.064 119.070 -0.570 0.000 2.465 62 H HA 0.027 4.583 4.556 -0.001 0.000 0.289 62 H C -0.176 174.701 175.328 -0.752 0.000 1.022 62 H CA 0.773 56.320 56.048 -0.835 0.000 1.340 62 H CB 0.451 29.368 29.762 -1.409 0.000 1.437 62 H HN 0.078 nan 8.280 nan 0.000 0.539 63 F N 0.813 120.812 119.950 0.081 0.000 2.691 63 F HA 0.190 4.717 4.527 -0.000 0.000 0.371 63 F C 0.355 176.112 175.800 -0.072 0.000 1.159 63 F CA -1.055 57.017 58.000 0.120 0.000 1.174 63 F CB 1.028 40.208 39.000 0.300 0.000 1.419 63 F HN -0.220 nan 8.300 nan 0.000 0.514 64 S N 1.666 117.377 115.700 0.018 0.000 2.596 64 S HA -0.041 4.429 4.470 -0.000 0.000 0.298 64 S C 1.231 175.614 174.600 -0.363 0.000 1.255 64 S CA -0.268 57.841 58.200 -0.151 0.000 1.083 64 S CB 0.131 63.280 63.200 -0.084 0.000 0.837 64 S HN 0.607 nan 8.310 nan 0.000 0.499 65 D N 3.213 123.226 120.400 -0.645 0.000 2.371 65 D HA -0.057 4.583 4.640 -0.000 0.000 0.234 65 D C 1.279 177.326 176.300 -0.422 0.000 1.049 65 D CA 0.935 54.336 54.000 -0.999 0.000 0.907 65 D CB -0.459 39.818 40.800 -0.871 0.000 0.891 65 D HN 0.573 nan 8.370 nan 0.000 0.531 66 T N -4.664 109.745 114.554 -0.241 0.000 3.044 66 T HA 0.034 4.384 4.350 -0.000 0.000 0.260 66 T C 0.469 175.141 174.700 -0.048 0.000 1.019 66 T CA -0.623 61.396 62.100 -0.136 0.000 0.921 66 T CB 0.151 68.947 68.868 -0.119 0.000 1.053 66 T HN -0.017 nan 8.240 nan 0.000 0.533 67 D N 3.035 123.430 120.400 -0.010 0.000 2.425 67 D HA 0.114 4.754 4.640 -0.000 0.000 0.247 67 D C -1.318 175.040 176.300 0.097 0.000 1.147 67 D CA -1.757 52.276 54.000 0.055 0.000 0.879 67 D CB 1.888 42.748 40.800 0.099 0.000 1.179 67 D HN -0.015 nan 8.370 nan 0.000 0.456 68 P HA -0.145 nan 4.420 nan 0.000 0.217 68 P C 1.016 178.371 177.300 0.091 0.000 1.148 68 P CA 1.183 64.325 63.100 0.069 0.000 0.828 68 P CB 0.181 31.908 31.700 0.045 0.000 0.783 69 R N -2.105 118.456 120.500 0.102 0.000 2.237 69 R HA -0.042 4.298 4.340 -0.000 0.000 0.219 69 R C 2.182 178.550 176.300 0.114 0.000 1.080 69 R CA 0.642 56.796 56.100 0.090 0.000 0.995 69 R CB -0.841 29.510 30.300 0.085 0.000 0.875 69 R HN 0.207 nan 8.270 nan 0.000 0.462 70 F N 2.281 122.248 119.950 0.028 0.000 2.325 70 F HA -0.020 4.507 4.527 -0.001 0.000 0.299 70 F C 1.275 177.106 175.800 0.051 0.000 1.090 70 F CA 0.717 58.741 58.000 0.040 0.000 1.392 70 F CB -0.076 38.955 39.000 0.052 0.000 1.053 70 F HN -0.148 nan 8.300 nan 0.000 0.521 71 K N 0.951 121.443 120.400 0.153 0.000 2.419 71 K HA 0.406 4.726 4.320 -0.000 0.000 0.282 71 K C 1.048 177.643 176.600 -0.007 0.000 1.056 71 K CA 0.262 56.608 56.287 0.099 0.000 1.035 71 K CB -1.065 31.495 32.500 0.100 0.000 0.921 71 K HN 0.876 nan 8.250 nan 0.000 0.472 72 G N 0.470 109.241 108.800 -0.050 0.000 2.155 72 G HA2 0.077 4.037 3.960 -0.000 0.000 0.257 72 G HA3 0.077 4.037 3.960 -0.000 0.000 0.257 72 G C 0.589 175.407 174.900 -0.136 0.000 0.983 72 G CA 0.729 45.781 45.100 -0.079 0.000 0.676 72 G HN 2.138 nan 8.290 nan 0.000 0.528 73 A N 0.046 122.726 122.820 -0.234 0.000 2.540 73 A HA 0.417 4.737 4.320 -0.000 0.000 0.239 73 A C 0.658 178.114 177.584 -0.212 0.000 1.061 73 A CA 0.729 52.616 52.037 -0.251 0.000 0.758 73 A CB 0.306 19.058 19.000 -0.412 0.000 0.991 73 A HN 0.572 nan 8.150 nan 0.000 0.502 74 D N 2.378 122.685 120.400 -0.156 0.000 2.346 74 D HA 0.150 4.790 4.640 -0.000 0.000 0.260 74 D C 0.979 177.196 176.300 -0.138 0.000 1.252 74 D CA 0.429 54.353 54.000 -0.127 0.000 0.895 74 D CB 0.525 41.268 40.800 -0.096 0.000 1.097 74 D HN 0.320 nan 8.370 nan 0.000 0.489 75 S N 3.626 119.257 115.700 -0.114 0.000 2.474 75 S HA -0.090 4.380 4.470 -0.000 0.000 0.235 75 S C 1.781 176.341 174.600 -0.066 0.000 0.997 75 S CA 0.524 58.688 58.200 -0.061 0.000 0.949 75 S CB 0.119 63.312 63.200 -0.011 0.000 0.766 75 S HN 0.534 nan 8.310 nan 0.000 0.517 76 R N 1.189 121.643 120.500 -0.077 0.000 2.090 76 R HA 0.073 4.413 4.340 -0.000 0.000 0.228 76 R C 2.557 178.813 176.300 -0.074 0.000 1.110 76 R CA 1.123 57.184 56.100 -0.065 0.000 0.973 76 R CB -0.402 29.865 30.300 -0.056 0.000 0.869 76 R HN 0.386 nan 8.270 nan 0.000 0.440 77 A N 1.418 124.181 122.820 -0.094 0.000 1.933 77 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 77 A C 2.160 179.646 177.584 -0.164 0.000 1.175 77 A CA 1.045 53.021 52.037 -0.102 0.000 0.628 77 A CB -0.467 18.474 19.000 -0.098 0.000 0.814 77 A HN 0.150 nan 8.150 nan 0.000 0.444 78 L N -1.130 119.935 121.223 -0.262 0.000 2.017 78 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 78 L C 2.579 179.335 176.870 -0.189 0.000 1.073 78 L CA 1.327 55.869 54.840 -0.497 0.000 0.745 78 L CB -0.670 41.064 42.059 -0.542 0.000 0.894 78 L HN 0.462 nan 8.230 nan 0.000 0.432 79 L N 0.056 121.230 121.223 -0.083 0.000 2.046 79 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 79 L C 2.751 179.599 176.870 -0.037 0.000 1.077 79 L CA 1.672 56.488 54.840 -0.040 0.000 0.747 79 L CB -0.503 41.537 42.059 -0.033 0.000 0.896 79 L HN 0.078 nan 8.230 nan 0.000 0.432 80 R N -0.677 119.804 120.500 -0.032 0.000 2.096 80 R HA -0.194 4.146 4.340 -0.000 0.000 0.235 80 R C 2.186 178.506 176.300 0.032 0.000 1.127 80 R CA 1.381 57.476 56.100 -0.008 0.000 0.968 80 R CB -0.308 29.986 30.300 -0.010 0.000 0.861 80 R HN 0.391 nan 8.270 nan 0.000 0.440 81 E N 0.702 120.945 120.200 0.071 0.000 2.106 81 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 81 E C 1.933 178.688 176.600 0.258 0.000 0.984 81 E CA 1.137 57.655 56.400 0.197 0.000 0.806 81 E CB -0.438 29.439 29.700 0.295 0.000 0.750 81 E HN 0.308 nan 8.360 nan 0.000 0.458 82 C N 0.337 119.778 119.300 0.235 0.000 2.413 82 C HA -0.072 4.388 4.460 -0.000 0.000 0.277 82 C C 2.781 177.667 174.990 -0.175 0.000 1.228 82 C CA 1.812 60.751 59.018 -0.130 0.000 1.731 82 C CB -1.408 26.022 27.740 -0.516 0.000 2.042 82 C HN 0.543 nan 8.230 nan 0.000 0.468 83 A N -0.421 122.339 122.820 -0.100 0.000 1.940 83 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 83 A C 2.475 180.062 177.584 0.005 0.000 1.176 83 A CA 2.347 54.348 52.037 -0.060 0.000 0.631 83 A CB -1.331 17.648 19.000 -0.036 0.000 0.814 83 A HN 0.721 nan 8.150 nan 0.000 0.446 84 S N -0.626 115.098 115.700 0.041 0.000 2.356 84 S HA -0.197 4.273 4.470 -0.000 0.000 0.223 84 S C 2.198 176.852 174.600 0.090 0.000 1.032 84 S CA 1.568 59.808 58.200 0.067 0.000 1.005 84 S CB -0.316 62.934 63.200 0.084 0.000 0.867 84 S HN 0.643 nan 8.310 nan 0.000 0.449 85 R N 0.048 120.617 120.500 0.116 0.000 2.075 85 R HA -0.005 4.335 4.340 -0.000 0.000 0.232 85 R C 2.286 178.678 176.300 0.153 0.000 1.126 85 R CA 1.442 57.633 56.100 0.153 0.000 0.963 85 R CB -0.630 29.800 30.300 0.218 0.000 0.858 85 R HN 0.315 nan 8.270 nan 0.000 0.435 86 V N 1.229 121.208 119.914 0.108 0.000 2.295 86 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 86 V C 2.480 178.704 176.094 0.216 0.000 1.049 86 V CA 2.033 64.419 62.300 0.144 0.000 1.024 86 V CB -0.724 31.103 31.823 0.007 0.000 0.648 86 V HN 0.414 nan 8.190 nan 0.000 0.447 87 A N -0.668 122.228 122.820 0.127 0.000 1.902 87 A HA -0.309 4.011 4.320 -0.000 0.000 0.217 87 A C 2.162 179.795 177.584 0.083 0.000 1.181 87 A CA 2.191 54.287 52.037 0.100 0.000 0.623 87 A CB -0.576 18.461 19.000 0.061 0.000 0.818 87 A HN 0.526 nan 8.150 nan 0.000 0.443 88 Q N -0.329 119.525 119.800 0.091 0.000 2.226 88 Q HA 0.026 4.366 4.340 -0.000 0.000 0.204 88 Q C 1.869 177.912 176.000 0.072 0.000 0.975 88 Q CA 1.652 57.498 55.803 0.072 0.000 0.866 88 Q CB -0.547 28.241 28.738 0.082 0.000 0.915 88 Q HN 0.591 nan 8.270 nan 0.000 0.440 89 A N -1.281 121.620 122.820 0.135 0.000 2.168 89 A HA 0.324 4.643 4.320 -0.000 0.000 0.215 89 A C 1.477 179.020 177.584 -0.067 0.000 1.152 89 A CA 1.006 53.133 52.037 0.149 0.000 0.716 89 A CB -0.430 18.794 19.000 0.375 0.000 0.794 89 A HN 0.605 nan 8.150 nan 0.000 0.465 90 G N -2.737 105.998 108.800 -0.108 0.000 2.168 90 G HA2 -0.154 3.805 3.960 -0.000 0.000 0.197 90 G HA3 -0.154 3.805 3.960 -0.000 0.000 0.197 90 G C -0.147 174.505 174.900 -0.413 0.000 0.997 90 G CA -0.150 44.771 45.100 -0.299 0.000 0.658 90 G HN 0.287 nan 8.290 nan 0.000 0.513 91 F N 1.270 121.216 119.950 -0.006 0.000 2.422 91 F HA 0.779 5.305 4.527 -0.000 0.000 0.333 91 F C 0.620 176.411 175.800 -0.015 0.000 1.095 91 F CA -0.326 57.666 58.000 -0.014 0.000 1.038 91 F CB 2.035 41.035 39.000 -0.001 0.000 1.156 91 F HN 0.283 nan 8.300 nan 0.000 0.483 92 A N 3.695 126.608 122.820 0.155 0.000 2.317 92 A HA 0.756 5.076 4.320 -0.000 0.000 0.327 92 A C -0.575 177.071 177.584 0.104 0.000 1.178 92 A CA -0.680 51.411 52.037 0.091 0.000 0.817 92 A CB 0.437 19.460 19.000 0.038 0.000 1.189 92 A HN 0.731 nan 8.150 nan 0.000 0.489 93 I N 2.748 123.363 120.570 0.074 0.000 2.441 93 I HA 0.230 4.399 4.170 -0.000 0.000 0.287 93 I C 1.143 177.303 176.117 0.071 0.000 1.049 93 I CA -0.535 60.803 61.300 0.063 0.000 1.381 93 I CB 0.991 39.008 38.000 0.029 0.000 1.409 93 I HN 0.741 nan 8.210 nan 0.000 0.523 94 R N 4.116 124.673 120.500 0.095 0.000 2.123 94 R HA 0.207 4.547 4.340 -0.000 0.000 0.209 94 R C 0.169 176.511 176.300 0.069 0.000 1.078 94 R CA 0.589 56.754 56.100 0.108 0.000 1.028 94 R CB -0.210 30.205 30.300 0.192 0.000 0.939 94 R HN 0.854 nan 8.270 nan 0.000 0.463 95 N N -0.964 117.769 118.700 0.054 0.000 2.961 95 N HA 0.128 4.868 4.740 -0.000 0.000 0.245 95 N C -1.515 174.007 175.510 0.019 0.000 1.404 95 N CA -0.485 52.583 53.050 0.030 0.000 0.880 95 N CB 1.908 40.408 38.487 0.022 0.000 1.461 95 N HN -0.233 nan 8.380 nan 0.000 0.510 96 V N 0.447 120.368 119.914 0.011 0.000 2.709 96 V HA 0.465 4.585 4.120 -0.000 0.000 0.308 96 V C -1.039 175.058 176.094 0.005 0.000 1.062 96 V CA -0.478 61.826 62.300 0.006 0.000 0.901 96 V CB 1.697 33.520 31.823 -0.000 0.000 1.003 96 V HN 0.891 nan 8.190 nan 0.000 0.425 97 D N 2.067 122.471 120.400 0.006 0.000 2.490 97 D HA 0.859 5.499 4.640 -0.000 0.000 0.232 97 D C -0.748 175.558 176.300 0.009 0.000 1.053 97 D CA -0.002 54.002 54.000 0.006 0.000 0.914 97 D CB 2.516 43.319 40.800 0.005 0.000 1.431 97 D HN 0.795 nan 8.370 nan 0.000 0.483 98 S N 0.011 115.716 115.700 0.008 0.000 2.587 98 S HA 0.736 5.205 4.470 -0.000 0.000 0.269 98 S C -1.363 173.242 174.600 0.009 0.000 1.154 98 S CA -0.844 57.362 58.200 0.011 0.000 0.824 98 S CB 1.614 64.817 63.200 0.006 0.000 1.118 98 S HN 0.311 nan 8.310 nan 0.000 0.462 99 T N 1.492 116.053 114.554 0.012 0.000 2.916 99 T HA 0.592 4.942 4.350 -0.000 0.000 0.298 99 T C -0.803 173.898 174.700 0.002 0.000 1.031 99 T CA -0.468 61.637 62.100 0.008 0.000 0.993 99 T CB 0.860 69.737 68.868 0.016 0.000 1.045 99 T HN 0.643 nan 8.240 nan 0.000 0.454 100 I N 3.135 123.701 120.570 -0.007 0.000 2.412 100 I HA 0.518 4.688 4.170 -0.000 0.000 0.296 100 I C -0.505 175.604 176.117 -0.013 0.000 0.987 100 I CA -0.854 60.437 61.300 -0.016 0.000 1.180 100 I CB 1.465 39.449 38.000 -0.027 0.000 1.340 100 I HN 0.466 nan 8.210 nan 0.000 0.455 101 I N 5.873 126.436 120.570 -0.011 0.000 2.382 101 I HA 0.685 4.855 4.170 -0.000 0.000 0.285 101 I C -0.251 175.857 176.117 -0.015 0.000 1.007 101 I CA -0.299 60.994 61.300 -0.011 0.000 1.142 101 I CB 1.533 39.531 38.000 -0.003 0.000 1.289 101 I HN 0.644 nan 8.210 nan 0.000 0.453 102 A N 5.146 127.951 122.820 -0.025 0.000 2.488 102 A HA 0.340 4.660 4.320 -0.000 0.000 0.295 102 A C 0.277 177.841 177.584 -0.034 0.000 1.045 102 A CA -0.478 51.540 52.037 -0.032 0.000 0.703 102 A CB 2.050 21.013 19.000 -0.062 0.000 1.271 102 A HN 0.656 nan 8.150 nan 0.000 0.400 103 Q N 0.905 120.693 119.800 -0.020 0.000 2.124 103 Q HA 0.109 4.449 4.340 -0.000 0.000 0.202 103 Q C 0.519 176.505 176.000 -0.023 0.000 0.977 103 Q CA 1.895 57.692 55.803 -0.011 0.000 0.850 103 Q CB 0.140 28.885 28.738 0.012 0.000 0.901 103 Q HN 1.413 nan 8.270 nan 0.000 0.429 104 A N 0.415 123.201 122.820 -0.057 0.000 2.601 104 A HA 0.606 4.926 4.320 -0.000 0.000 0.291 104 A C -2.706 174.663 177.584 -0.358 0.000 1.075 104 A CA -1.122 50.841 52.037 -0.122 0.000 0.671 104 A CB 1.092 20.095 19.000 0.006 0.000 1.277 104 A HN 0.072 nan 8.150 nan 0.000 0.417 105 P HA 0.254 nan 4.420 nan 0.000 0.286 105 P C -0.973 176.233 177.300 -0.157 0.000 1.293 105 P CA -0.269 62.604 63.100 -0.379 0.000 0.770 105 P CB 0.356 31.753 31.700 -0.504 0.000 1.206 106 K N 0.911 121.280 120.400 -0.053 0.000 2.416 106 K HA 0.119 4.439 4.320 -0.000 0.000 0.283 106 K C 1.058 177.684 176.600 0.043 0.000 1.037 106 K CA 0.114 56.395 56.287 -0.009 0.000 0.995 106 K CB 0.090 32.592 32.500 0.003 0.000 0.938 106 K HN 0.434 nan 8.250 nan 0.000 0.475 107 L N 1.813 123.054 121.223 0.030 0.000 2.463 107 L HA -0.000 4.339 4.340 -0.000 0.000 0.219 107 L C 2.198 179.105 176.870 0.062 0.000 1.088 107 L CA 0.377 55.270 54.840 0.088 0.000 0.849 107 L CB -0.229 41.840 42.059 0.017 0.000 1.012 107 L HN 0.708 nan 8.230 nan 0.000 0.468 108 A N 1.510 124.327 122.820 -0.006 0.000 1.927 108 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 108 A C -0.156 177.365 177.584 -0.106 0.000 1.185 108 A CA 1.867 53.878 52.037 -0.043 0.000 0.639 108 A CB -1.838 17.137 19.000 -0.043 0.000 0.820 108 A HN 0.294 nan 8.150 nan 0.000 0.451 109 P HA -0.083 nan 4.420 nan 0.000 0.228 109 P C 0.568 177.564 177.300 -0.507 0.000 1.151 109 P CA 1.110 63.975 63.100 -0.392 0.000 0.770 109 P CB -0.107 31.278 31.700 -0.525 0.000 0.786 110 H N -2.393 116.658 119.070 -0.031 0.000 2.827 110 H HA 0.247 4.803 4.556 0.000 0.000 0.269 110 H C 1.831 177.139 175.328 -0.033 0.000 1.031 110 H CA -0.175 55.853 56.048 -0.033 0.000 1.202 110 H CB 0.389 30.126 29.762 -0.042 0.000 1.511 110 H HN 0.088 nan 8.280 nan 0.000 0.517 111 I N 1.199 121.795 120.570 0.043 0.000 2.252 111 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 111 I C 1.581 177.703 176.117 0.008 0.000 1.102 111 I CA 1.215 62.528 61.300 0.022 0.000 1.385 111 I CB -0.295 37.706 38.000 0.002 0.000 1.064 111 I HN 0.064 nan 8.210 nan 0.000 0.414 112 D N 1.223 121.620 120.400 -0.004 0.000 2.144 112 D HA -0.113 4.527 4.640 -0.000 0.000 0.199 112 D C 2.250 178.551 176.300 0.001 0.000 0.984 112 D CA 1.439 55.435 54.000 -0.006 0.000 0.834 112 D CB -0.016 40.775 40.800 -0.015 0.000 0.955 112 D HN 0.290 nan 8.370 nan 0.000 0.465 113 A N 0.339 123.165 122.820 0.011 0.000 1.930 113 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 113 A C 2.228 179.817 177.584 0.009 0.000 1.175 113 A CA 1.154 53.200 52.037 0.015 0.000 0.627 113 A CB -0.475 18.547 19.000 0.036 0.000 0.815 113 A HN 0.155 nan 8.150 nan 0.000 0.443 114 M N -1.089 118.518 119.600 0.012 0.000 2.086 114 M HA -0.157 4.323 4.480 -0.000 0.000 0.261 114 M C 2.396 178.691 176.300 -0.008 0.000 1.067 114 M CA 2.021 57.319 55.300 -0.003 0.000 1.116 114 M CB -0.402 32.195 32.600 -0.004 0.000 1.348 114 M HN 0.530 nan 8.290 nan 0.000 0.407 115 R N 0.927 121.424 120.500 -0.004 0.000 2.083 115 R HA -0.169 4.171 4.340 -0.000 0.000 0.237 115 R C 2.131 178.427 176.300 -0.006 0.000 1.137 115 R CA 1.886 57.983 56.100 -0.006 0.000 0.951 115 R CB -0.369 29.928 30.300 -0.004 0.000 0.851 115 R HN 0.355 nan 8.270 nan 0.000 0.434 116 A N 1.235 124.052 122.820 -0.005 0.000 1.933 116 A HA -0.176 4.143 4.320 -0.000 0.000 0.218 116 A C 1.788 179.367 177.584 -0.008 0.000 1.175 116 A CA 1.651 53.685 52.037 -0.005 0.000 0.628 116 A CB -0.554 18.443 19.000 -0.004 0.000 0.814 116 A HN 0.454 nan 8.150 nan 0.000 0.444 117 N N 0.086 118.779 118.700 -0.011 0.000 2.142 117 N HA -0.067 4.673 4.740 -0.000 0.000 0.186 117 N C 1.612 177.111 175.510 -0.017 0.000 1.023 117 N CA 1.509 54.549 53.050 -0.016 0.000 0.852 117 N CB -0.426 38.048 38.487 -0.022 0.000 0.998 117 N HN 0.566 nan 8.380 nan 0.000 0.424 118 I N 0.959 121.519 120.570 -0.016 0.000 2.252 118 I HA -0.178 3.991 4.170 -0.000 0.000 0.245 118 I C 2.274 178.383 176.117 -0.013 0.000 1.102 118 I CA 0.837 62.127 61.300 -0.017 0.000 1.385 118 I CB -0.252 37.739 38.000 -0.015 0.000 1.064 118 I HN 0.041 nan 8.210 nan 0.000 0.414 119 A N 0.808 123.623 122.820 -0.009 0.000 1.902 119 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 119 A C 2.550 180.131 177.584 -0.006 0.000 1.181 119 A CA 1.917 53.951 52.037 -0.005 0.000 0.623 119 A CB -0.882 18.116 19.000 -0.003 0.000 0.818 119 A HN 0.423 nan 8.150 nan 0.000 0.443 120 A N 0.043 122.858 122.820 -0.007 0.000 1.877 120 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 120 A C 1.758 179.337 177.584 -0.009 0.000 1.186 120 A CA 1.927 53.960 52.037 -0.007 0.000 0.620 120 A CB -0.609 18.385 19.000 -0.009 0.000 0.822 120 A HN 0.456 nan 8.150 nan 0.000 0.443 121 D N -0.302 120.090 120.400 -0.013 0.000 2.219 121 D HA -0.034 4.605 4.640 -0.000 0.000 0.205 121 D C 1.481 177.772 176.300 -0.014 0.000 0.970 121 D CA 0.860 54.850 54.000 -0.016 0.000 0.851 121 D CB -0.115 40.671 40.800 -0.024 0.000 0.943 121 D HN 0.461 nan 8.370 nan 0.000 0.488 122 L N 0.064 121.279 121.223 -0.012 0.000 2.667 122 L HA 0.089 4.429 4.340 -0.000 0.000 0.232 122 L C 0.066 176.936 176.870 -0.001 0.000 1.138 122 L CA -0.203 54.631 54.840 -0.011 0.000 0.921 122 L CB 0.123 42.174 42.059 -0.013 0.000 1.180 122 L HN -0.141 nan 8.230 nan 0.000 0.487 123 D N 1.604 122.004 120.400 0.000 0.000 2.697 123 D HA -0.213 4.427 4.640 -0.000 0.000 0.235 123 D C -0.573 175.731 176.300 0.007 0.000 1.167 123 D CA 0.820 54.823 54.000 0.004 0.000 0.656 123 D CB -0.860 39.944 40.800 0.007 0.000 1.025 123 D HN 0.194 nan 8.370 nan 0.000 0.419 124 L N 0.187 121.413 121.223 0.005 0.000 2.333 124 L HA 0.646 4.985 4.340 -0.000 0.000 0.269 124 L C -1.641 175.233 176.870 0.007 0.000 1.010 124 L CA -1.983 52.863 54.840 0.009 0.000 0.818 124 L CB 1.803 43.867 42.059 0.009 0.000 1.306 124 L HN -0.058 nan 8.230 nan 0.000 0.430 125 P HA 0.099 nan 4.420 nan 0.000 0.272 125 P C 0.794 178.097 177.300 0.005 0.000 1.230 125 P CA -0.339 62.765 63.100 0.006 0.000 0.788 125 P CB 1.000 32.705 31.700 0.008 0.000 0.949 126 L N 0.884 122.109 121.223 0.002 0.000 2.081 126 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 126 L C 1.791 178.662 176.870 0.002 0.000 1.080 126 L CA 2.038 56.879 54.840 0.001 0.000 0.754 126 L CB -0.931 41.127 42.059 -0.001 0.000 0.893 126 L HN 0.478 nan 8.230 nan 0.000 0.433 127 D N -0.515 119.886 120.400 0.003 0.000 2.352 127 D HA -0.130 4.509 4.640 -0.000 0.000 0.232 127 D C 1.566 177.870 176.300 0.006 0.000 1.055 127 D CA 0.468 54.470 54.000 0.004 0.000 0.891 127 D CB -0.105 40.697 40.800 0.004 0.000 0.897 127 D HN 0.260 nan 8.370 nan 0.000 0.529 128 R N -0.399 120.106 120.500 0.008 0.000 2.472 128 R HA 0.302 4.642 4.340 -0.000 0.000 0.279 128 R C -0.566 175.739 176.300 0.008 0.000 0.953 128 R CA -0.147 55.960 56.100 0.011 0.000 1.088 128 R CB 1.416 31.726 30.300 0.018 0.000 1.197 128 R HN 0.014 nan 8.270 nan 0.000 0.536 129 V N 0.804 120.721 119.914 0.004 0.000 2.588 129 V HA 0.336 4.456 4.120 -0.000 0.000 0.304 129 V C -0.978 175.116 176.094 -0.000 0.000 1.042 129 V CA -1.046 61.255 62.300 0.001 0.000 0.877 129 V CB 2.085 33.907 31.823 -0.001 0.000 0.996 129 V HN 0.111 nan 8.190 nan 0.000 0.425 130 N N 2.345 121.045 118.700 -0.001 0.000 2.260 130 N HA 0.755 5.495 4.740 -0.000 0.000 0.293 130 N C -1.696 173.813 175.510 -0.002 0.000 1.058 130 N CA -0.325 52.724 53.050 -0.002 0.000 0.824 130 N CB 2.339 40.825 38.487 -0.001 0.000 1.551 130 N HN 0.389 nan 8.380 nan 0.000 0.475 131 V N 2.754 122.666 119.914 -0.003 0.000 2.525 131 V HA 0.496 4.616 4.120 -0.000 0.000 0.299 131 V C -0.576 175.516 176.094 -0.004 0.000 1.034 131 V CA -0.751 61.546 62.300 -0.004 0.000 0.863 131 V CB 1.614 33.434 31.823 -0.006 0.000 0.999 131 V HN 0.584 nan 8.190 nan 0.000 0.423 132 K N 2.895 123.293 120.400 -0.004 0.000 2.203 132 K HA 0.914 5.234 4.320 -0.000 0.000 0.251 132 K C -0.517 176.079 176.600 -0.006 0.000 0.944 132 K CA -0.598 55.686 56.287 -0.004 0.000 0.829 132 K CB 2.701 35.200 32.500 -0.002 0.000 1.125 132 K HN 0.780 nan 8.250 nan 0.000 0.430 133 A N 2.206 125.021 122.820 -0.008 0.000 2.380 133 A HA 0.714 5.034 4.320 -0.000 0.000 0.315 133 A C -1.094 176.483 177.584 -0.011 0.000 1.101 133 A CA -0.751 51.279 52.037 -0.011 0.000 0.771 133 A CB 1.173 20.166 19.000 -0.013 0.000 1.287 133 A HN 0.492 nan 8.150 nan 0.000 0.436 134 K N 0.696 121.088 120.400 -0.013 0.000 2.502 134 K HA 0.560 4.880 4.320 -0.000 0.000 0.257 134 K C -0.274 176.316 176.600 -0.017 0.000 0.938 134 K CA -0.349 55.930 56.287 -0.013 0.000 0.819 134 K CB 1.979 34.474 32.500 -0.009 0.000 1.333 134 K HN 0.971 nan 8.250 nan 0.000 0.434 135 T N -1.786 112.757 114.554 -0.018 0.000 2.862 135 T HA 0.246 4.596 4.350 -0.000 0.000 0.276 135 T C 0.645 175.331 174.700 -0.024 0.000 0.974 135 T CA -0.354 61.733 62.100 -0.021 0.000 0.966 135 T CB 0.767 69.625 68.868 -0.017 0.000 1.072 135 T HN 0.404 nan 8.240 nan 0.000 0.538 136 N N 0.355 119.036 118.700 -0.033 0.000 2.295 136 N HA 0.098 4.837 4.740 -0.000 0.000 0.221 136 N C -0.300 175.187 175.510 -0.039 0.000 1.129 136 N CA -0.089 52.934 53.050 -0.045 0.000 0.836 136 N CB -0.514 37.927 38.487 -0.078 0.000 1.040 136 N HN 0.614 nan 8.380 nan 0.000 0.494 137 E N 0.803 120.987 120.200 -0.026 0.000 2.328 137 E HA -0.295 4.055 4.350 -0.000 0.000 0.233 137 E C -0.293 176.295 176.600 -0.021 0.000 1.219 137 E CA 0.664 57.051 56.400 -0.020 0.000 0.717 137 E CB -1.273 28.416 29.700 -0.018 0.000 1.210 137 E HN 0.605 nan 8.360 nan 0.000 0.381 138 K N -2.561 117.826 120.400 -0.021 0.000 3.500 138 K HA -0.223 4.097 4.320 -0.000 0.000 0.313 138 K C 0.395 176.979 176.600 -0.025 0.000 1.338 138 K CA 1.256 57.533 56.287 -0.017 0.000 0.963 138 K CB -1.405 31.090 32.500 -0.008 0.000 1.267 138 K HN 0.236 nan 8.250 nan 0.000 0.448 139 L N 1.137 122.334 121.223 -0.043 0.000 2.312 139 L HA 0.472 4.812 4.340 -0.000 0.000 0.281 139 L C 1.306 178.118 176.870 -0.097 0.000 1.070 139 L CA 0.684 55.490 54.840 -0.055 0.000 0.805 139 L CB 1.348 43.373 42.059 -0.056 0.000 1.174 139 L HN 0.387 nan 8.230 nan 0.000 0.434 140 G N 1.948 110.703 108.800 -0.076 0.000 2.698 140 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.233 140 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.233 140 G C 0.173 175.017 174.900 -0.095 0.000 1.352 140 G CA 0.510 45.543 45.100 -0.112 0.000 0.879 140 G HN 0.870 nan 8.290 nan 0.000 0.567 141 Y N -1.246 119.070 120.300 0.026 0.000 2.333 141 Y HA 0.196 4.746 4.550 -0.000 0.000 0.290 141 Y C 2.699 178.616 175.900 0.029 0.000 1.144 141 Y CA 1.620 59.737 58.100 0.028 0.000 1.228 141 Y CB -0.493 37.985 38.460 0.030 0.000 0.985 141 Y HN 0.369 nan 8.280 nan 0.000 0.542 142 L N 0.769 121.820 121.223 -0.285 0.000 2.056 142 L HA -0.036 4.304 4.340 -0.000 0.000 0.207 142 L C 2.833 179.677 176.870 -0.043 0.000 1.078 142 L CA 1.180 55.956 54.840 -0.106 0.000 0.749 142 L CB -1.060 40.879 42.059 -0.200 0.000 0.901 142 L HN 0.491 nan 8.230 nan 0.000 0.433 143 G N -0.146 108.611 108.800 -0.072 0.000 2.432 143 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.219 143 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.219 143 G C 1.667 176.572 174.900 0.008 0.000 1.135 143 G CA 0.271 45.354 45.100 -0.028 0.000 0.767 143 G HN 0.304 nan 8.290 nan 0.000 0.550 144 R N 0.054 120.572 120.500 0.029 0.000 2.313 144 R HA 0.190 4.530 4.340 -0.000 0.000 0.199 144 R C 1.645 177.987 176.300 0.070 0.000 0.958 144 R CA 0.393 56.525 56.100 0.053 0.000 1.047 144 R CB 0.052 30.394 30.300 0.070 0.000 0.955 144 R HN 0.338 nan 8.270 nan 0.000 0.481 145 G N 1.768 110.613 108.800 0.074 0.000 2.221 145 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.265 145 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.265 145 G C 0.410 175.377 174.900 0.111 0.000 1.041 145 G CA 0.512 45.666 45.100 0.089 0.000 0.807 145 G HN 0.460 nan 8.290 nan 0.000 0.502 146 E N -0.732 119.550 120.200 0.137 0.000 2.371 146 E HA 0.354 4.703 4.350 -0.000 0.000 0.194 146 E C 1.529 178.207 176.600 0.131 0.000 1.012 146 E CA 0.629 57.108 56.400 0.131 0.000 0.860 146 E CB 0.333 30.125 29.700 0.153 0.000 0.811 146 E HN 0.769 nan 8.360 nan 0.000 0.502 147 G N 0.091 108.995 108.800 0.173 0.000 2.600 147 G HA2 0.572 4.531 3.960 -0.000 0.000 0.293 147 G HA3 0.572 4.531 3.960 -0.000 0.000 0.293 147 G C -1.597 173.385 174.900 0.137 0.000 1.408 147 G CA -0.823 44.367 45.100 0.150 0.000 0.782 147 G HN -0.026 nan 8.290 nan 0.000 0.482 148 I N 0.359 120.991 120.570 0.103 0.000 2.582 148 I HA 0.419 4.589 4.170 -0.000 0.000 0.292 148 I C -0.409 175.735 176.117 0.046 0.000 1.066 148 I CA -0.634 60.700 61.300 0.057 0.000 1.053 148 I CB 2.481 40.487 38.000 0.010 0.000 1.241 148 I HN 0.625 nan 8.210 nan 0.000 0.421 149 E N 4.634 124.848 120.200 0.024 0.000 2.212 149 E HA 0.807 5.157 4.350 -0.000 0.000 0.270 149 E C -1.430 175.138 176.600 -0.052 0.000 0.956 149 E CA -0.657 55.724 56.400 -0.033 0.000 0.825 149 E CB 2.151 31.871 29.700 0.034 0.000 1.167 149 E HN 0.710 nan 8.360 nan 0.000 0.400 150 A N 3.265 126.019 122.820 -0.111 0.000 2.435 150 A HA 0.506 4.826 4.320 -0.000 0.000 0.304 150 A C -1.262 176.304 177.584 -0.031 0.000 1.064 150 A CA -0.680 51.324 52.037 -0.054 0.000 0.727 150 A CB 1.724 20.697 19.000 -0.044 0.000 1.284 150 A HN 0.662 nan 8.150 nan 0.000 0.415 151 Q N -0.186 119.633 119.800 0.032 0.000 2.394 151 Q HA 0.737 5.076 4.340 -0.000 0.000 0.273 151 Q C -0.761 175.273 176.000 0.056 0.000 1.089 151 Q CA -0.824 55.029 55.803 0.083 0.000 0.812 151 Q CB 2.627 31.424 28.738 0.098 0.000 1.353 151 Q HN 1.094 nan 8.270 nan 0.000 0.438 152 A N 0.839 123.698 122.820 0.066 0.000 2.539 152 A HA 0.917 5.237 4.320 -0.000 0.000 0.296 152 A C -1.689 175.921 177.584 0.044 0.000 1.073 152 A CA -0.503 51.561 52.037 0.045 0.000 0.700 152 A CB 1.832 20.855 19.000 0.040 0.000 1.296 152 A HN 0.696 nan 8.150 nan 0.000 0.405 153 A N 0.273 123.110 122.820 0.028 0.000 2.371 153 A HA 0.938 5.258 4.320 -0.000 0.000 0.311 153 A C -0.273 177.319 177.584 0.014 0.000 1.068 153 A CA 0.043 52.093 52.037 0.022 0.000 0.744 153 A CB 1.383 20.394 19.000 0.018 0.000 1.239 153 A HN 2.498 nan 8.150 nan 0.000 0.435 154 A N 1.215 124.042 122.820 0.010 0.000 2.449 154 A HA 0.739 5.059 4.320 -0.000 0.000 0.302 154 A C -1.427 176.167 177.584 0.017 0.000 1.048 154 A CA -0.444 51.597 52.037 0.007 0.000 0.708 154 A CB 1.349 20.342 19.000 -0.012 0.000 1.274 154 A HN 1.723 nan 8.150 nan 0.000 0.410 155 L N 3.010 124.255 121.223 0.037 0.000 2.322 155 L HA 0.817 5.157 4.340 -0.000 0.000 0.281 155 L C -0.301 176.639 176.870 0.115 0.000 1.014 155 L CA -0.351 54.537 54.840 0.080 0.000 0.815 155 L CB 1.784 43.890 42.059 0.079 0.000 1.247 155 L HN 1.036 nan 8.230 nan 0.000 0.421 156 V N 2.888 122.887 119.914 0.142 0.000 3.155 156 V HA 0.859 4.979 4.120 -0.000 0.000 0.313 156 V C -1.313 174.913 176.094 0.219 0.000 1.162 156 V CA -0.828 61.563 62.300 0.152 0.000 1.048 156 V CB 1.870 33.727 31.823 0.057 0.000 1.092 156 V HN 0.671 nan 8.190 nan 0.000 0.447 157 V N 1.308 121.319 119.914 0.161 0.000 2.686 157 V HA 0.601 4.720 4.120 -0.000 0.000 0.306 157 V C -0.254 175.880 176.094 0.067 0.000 1.065 157 V CA -0.737 61.540 62.300 -0.038 0.000 0.894 157 V CB 1.780 33.332 31.823 -0.452 0.000 1.004 157 V HN 1.139 nan 8.190 nan 0.000 0.424 158 R N 4.733 125.244 120.500 0.018 0.000 2.248 158 R HA 0.384 4.724 4.340 -0.000 0.000 0.328 158 R C 0.218 176.368 176.300 -0.249 0.000 1.067 158 R CA -0.170 55.741 56.100 -0.315 0.000 0.924 158 R CB 0.666 30.634 30.300 -0.553 0.000 1.013 158 R HN 0.818 nan 8.270 nan 0.000 0.454 159 E N 0.000 120.060 120.200 -0.233 0.000 2.725 159 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 159 E CA 0.000 56.303 56.400 -0.161 0.000 0.976 159 E CB 0.000 29.630 29.700 -0.117 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440