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 2by7_1_X DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcGYL EGKDSCQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGAQKNKP GVYTKVcNYV SWIKQTIASN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.103 176.117 -0.023 0.000 1.063 16 I CA 0.000 61.291 61.300 -0.016 0.000 1.566 16 I CB 0.000 37.962 38.000 -0.063 0.000 1.214 17 V N 4.250 124.164 119.914 0.000 0.000 2.427 17 V HA 0.683 4.803 4.120 -0.001 0.000 0.286 17 V C 1.152 177.250 176.094 0.006 0.000 1.034 17 V CA 0.570 62.867 62.300 -0.004 0.000 0.893 17 V CB 1.299 33.124 31.823 0.005 0.000 0.982 17 V HN 1.137 nan 8.190 nan 0.000 0.452 18 G N 3.550 112.347 108.800 -0.005 0.000 2.160 18 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.251 18 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.251 18 G C 0.474 175.385 174.900 0.019 0.000 1.008 18 G CA 0.251 45.348 45.100 -0.006 0.000 0.724 18 G HN 1.282 nan 8.290 nan 0.000 0.514 19 G N -0.670 108.145 108.800 0.026 0.000 2.695 19 G HA2 0.861 4.821 3.960 -0.001 0.000 0.213 19 G HA3 0.861 4.821 3.960 -0.001 0.000 0.213 19 G C -0.319 174.655 174.900 0.123 0.000 1.406 19 G CA -0.327 44.809 45.100 0.060 0.000 1.049 19 G HN 1.355 nan 8.290 nan 0.000 0.573 20 Y N -3.117 117.162 120.300 -0.035 0.000 2.588 20 Y HA 0.673 5.222 4.550 -0.001 0.000 0.343 20 Y C -0.232 175.640 175.900 -0.047 0.000 1.065 20 Y CA -1.454 56.625 58.100 -0.035 0.000 1.038 20 Y CB 0.589 39.031 38.460 -0.029 0.000 1.297 20 Y HN 0.401 nan 8.280 nan 0.000 0.467 21 T N 1.913 116.485 114.554 0.030 0.000 2.799 21 T HA 0.079 4.429 4.350 -0.001 0.000 0.296 21 T C 0.846 175.518 174.700 -0.046 0.000 0.947 21 T CA -0.167 61.902 62.100 -0.052 0.000 1.141 21 T CB 0.204 69.081 68.868 0.015 0.000 0.891 21 T HN 0.931 nan 8.240 nan 0.000 0.533 22 c N 2.762 121.240 118.600 -0.203 0.000 2.432 22 c HA 0.332 4.902 4.570 -0.001 0.000 0.277 22 c C 1.695 175.785 174.090 -0.001 0.000 1.249 22 c CA 0.475 56.709 56.329 -0.158 0.000 1.725 22 c CB -1.626 40.742 42.510 -0.238 0.000 2.028 22 c HN 1.246 nan 8.230 nan 0.000 0.477 23 G N -0.675 108.113 108.800 -0.020 0.000 2.770 23 G HA2 0.408 4.367 3.960 -0.001 0.000 0.686 23 G HA3 0.408 4.367 3.960 -0.001 0.000 0.686 23 G C -0.509 174.384 174.900 -0.013 0.000 1.180 23 G CA -0.486 44.617 45.100 0.005 0.000 0.767 23 G HN 1.032 nan 8.290 nan 0.000 0.646 24 A N 2.220 125.044 122.820 0.006 0.000 2.548 24 A HA 0.521 4.841 4.320 -0.001 0.000 0.247 24 A C 1.469 179.055 177.584 0.003 0.000 1.067 24 A CA 1.019 53.064 52.037 0.014 0.000 0.757 24 A CB -0.167 18.849 19.000 0.027 0.000 0.996 24 A HN 2.016 nan 8.150 nan 0.000 0.504 25 N N 0.962 119.660 118.700 -0.003 0.000 2.741 25 N HA -0.195 4.545 4.740 -0.001 0.000 0.251 25 N C 0.859 176.349 175.510 -0.034 0.000 1.112 25 N CA 1.637 54.679 53.050 -0.013 0.000 0.750 25 N CB -1.843 36.648 38.487 0.007 0.000 1.119 25 N HN 1.069 nan 8.380 nan 0.000 0.561 26 T N -3.917 110.606 114.554 -0.051 0.000 3.100 26 T HA 0.235 4.584 4.350 -0.001 0.000 0.253 26 T C 0.776 175.418 174.700 -0.097 0.000 1.118 26 T CA 0.388 62.461 62.100 -0.045 0.000 1.058 26 T CB 0.416 69.272 68.868 -0.020 0.000 0.953 26 T HN 0.033 nan 8.240 nan 0.000 0.515 27 V N 3.659 123.452 119.914 -0.203 0.000 2.313 27 V HA 0.313 4.432 4.120 -0.001 0.000 0.262 27 V C -1.737 174.029 176.094 -0.547 0.000 1.011 27 V CA -1.587 60.445 62.300 -0.448 0.000 0.858 27 V CB 1.265 32.797 31.823 -0.486 0.000 1.104 27 V HN 0.186 nan 8.190 nan 0.000 0.456 28 P HA -0.090 nan 4.420 nan 0.000 0.233 28 P C 0.953 178.218 177.300 -0.059 0.000 1.167 28 P CA 0.875 63.900 63.100 -0.124 0.000 0.770 28 P CB 0.095 31.800 31.700 0.009 0.000 0.837 29 Y N -1.230 119.096 120.300 0.043 0.000 2.482 29 Y HA 0.365 4.915 4.550 -0.001 0.000 0.270 29 Y C 1.155 177.095 175.900 0.066 0.000 1.152 29 Y CA -1.045 57.087 58.100 0.053 0.000 1.292 29 Y CB -1.299 37.189 38.460 0.045 0.000 1.070 29 Y HN -0.158 nan 8.280 nan 0.000 0.528 30 Q N 2.800 122.464 119.800 -0.226 0.000 2.297 30 Q HA 0.403 4.743 4.340 -0.001 0.000 0.267 30 Q C -0.445 175.639 176.000 0.139 0.000 1.006 30 Q CA -0.409 55.370 55.803 -0.041 0.000 0.896 30 Q CB 1.178 29.782 28.738 -0.223 0.000 1.186 30 Q HN 0.357 nan 8.270 nan 0.000 0.392 31 V N 1.080 121.120 119.914 0.211 0.000 2.919 31 V HA 0.810 4.929 4.120 -0.001 0.000 0.316 31 V C -0.604 175.669 176.094 0.299 0.000 1.077 31 V CA -0.749 61.683 62.300 0.220 0.000 0.977 31 V CB 2.014 33.908 31.823 0.118 0.000 1.039 31 V HN 0.736 nan 8.190 nan 0.000 0.441 32 S N 3.257 119.035 115.700 0.129 0.000 2.437 32 S HA 0.685 5.154 4.470 -0.001 0.000 0.305 32 S C -0.592 173.902 174.600 -0.176 0.000 1.109 32 S CA -0.745 57.449 58.200 -0.010 0.000 1.099 32 S CB 0.420 63.406 63.200 -0.357 0.000 1.004 32 S HN 0.767 nan 8.310 nan 0.000 0.475 33 L N 4.893 125.886 121.223 -0.382 0.000 2.276 33 L HA 0.500 4.840 4.340 -0.001 0.000 0.286 33 L C 0.409 176.862 176.870 -0.695 0.000 1.061 33 L CA -0.567 53.927 54.840 -0.577 0.000 0.807 33 L CB 0.919 42.450 42.059 -0.881 0.000 1.177 33 L HN 0.717 nan 8.230 nan 0.000 0.429 38 G N 0.536 109.068 108.800 -0.447 0.000 2.195 38 G HA2 -0.072 3.887 3.960 -0.001 0.000 0.224 38 G HA3 -0.072 3.887 3.960 -0.001 0.000 0.224 38 G C -0.200 174.642 174.900 -0.096 0.000 0.990 38 G CA 0.622 45.582 45.100 -0.234 0.000 0.639 38 G HN 1.978 nan 8.290 nan 0.000 0.514 39 Y N -2.560 117.714 120.300 -0.044 0.000 2.638 39 Y HA 0.659 5.208 4.550 -0.001 0.000 0.334 39 Y C -0.395 175.507 175.900 0.003 0.000 1.182 39 Y CA -1.361 56.720 58.100 -0.033 0.000 1.102 39 Y CB 0.025 38.469 38.460 -0.027 0.000 1.343 39 Y HN 0.457 nan 8.280 nan 0.000 0.463 40 H N 2.603 121.673 119.070 0.001 0.000 2.964 40 H HA 0.278 4.833 4.556 -0.001 0.000 0.328 40 H C -0.002 175.415 175.328 0.148 0.000 1.030 40 H CA 0.753 56.747 56.048 -0.091 0.000 1.445 40 H CB 0.533 30.179 29.762 -0.193 0.000 1.449 40 H HN 0.677 nan 8.280 nan 0.000 0.581 41 F N 0.893 120.452 119.950 -0.652 0.000 2.880 41 F HA 0.437 4.964 4.527 -0.001 0.000 0.346 41 F C -0.594 174.957 175.800 -0.415 0.000 1.054 41 F CA -0.709 57.080 58.000 -0.351 0.000 1.151 41 F CB 0.042 39.007 39.000 -0.059 0.000 1.066 41 F HN 0.487 nan 8.300 nan 0.000 0.566 42 c N 0.675 118.554 118.600 -1.202 0.000 3.307 42 c HA 0.719 5.289 4.570 -0.001 0.000 0.333 42 c C 0.665 174.561 174.090 -0.324 0.000 1.291 42 c CA -0.619 55.381 56.329 -0.548 0.000 1.273 42 c CB 1.101 43.331 42.510 -0.467 0.000 1.580 42 c HN 0.717 nan 8.230 nan 0.000 0.481 43 G N 0.154 108.973 108.800 0.032 0.000 2.557 43 G HA2 0.773 4.732 3.960 -0.001 0.000 0.292 43 G HA3 0.773 4.732 3.960 -0.001 0.000 0.292 43 G C -0.113 174.815 174.900 0.046 0.000 1.237 43 G CA 0.326 45.520 45.100 0.157 0.000 0.978 43 G HN 1.476 nan 8.290 nan 0.000 0.498 44 G N -1.958 106.906 108.800 0.107 0.000 2.550 44 G HA2 0.518 4.478 3.960 -0.001 0.000 0.293 44 G HA3 0.518 4.478 3.960 -0.001 0.000 0.293 44 G C -1.386 173.604 174.900 0.150 0.000 1.402 44 G CA -0.323 44.834 45.100 0.095 0.000 0.784 44 G HN 0.876 nan 8.290 nan 0.000 0.482 45 S N -0.510 115.284 115.700 0.156 0.000 2.594 45 S HA 0.507 4.976 4.470 -0.001 0.000 0.296 45 S C -0.794 173.913 174.600 0.178 0.000 1.124 45 S CA -0.483 57.842 58.200 0.207 0.000 1.011 45 S CB 1.671 64.980 63.200 0.182 0.000 1.016 45 S HN 0.730 nan 8.310 nan 0.000 0.485 46 L N 4.924 126.267 121.223 0.200 0.000 2.361 46 L HA 0.443 4.782 4.340 -0.001 0.000 0.278 46 L C 0.573 177.531 176.870 0.147 0.000 1.113 46 L CA 0.283 55.222 54.840 0.165 0.000 0.849 46 L CB 0.168 42.322 42.059 0.159 0.000 1.155 46 L HN 0.819 nan 8.230 nan 0.000 0.452 47 I N 0.943 121.596 120.570 0.138 0.000 4.181 47 I HA 0.446 4.615 4.170 -0.001 0.000 0.331 47 I C -0.079 176.098 176.117 0.100 0.000 1.312 47 I CA -0.184 61.176 61.300 0.099 0.000 1.146 47 I CB 0.034 38.080 38.000 0.077 0.000 1.074 47 I HN 0.671 nan 8.210 nan 0.000 0.402 48 N N -0.047 118.737 118.700 0.141 0.000 3.308 48 N HA 0.098 4.838 4.740 -0.001 0.000 0.276 48 N C 0.431 176.020 175.510 0.131 0.000 1.533 48 N CA -0.034 53.094 53.050 0.130 0.000 0.878 48 N CB 0.504 39.072 38.487 0.135 0.000 1.566 48 N HN -0.092 nan 8.380 nan 0.000 0.546 49 S N -1.645 114.118 115.700 0.105 0.000 2.469 49 S HA -0.149 4.321 4.470 -0.001 0.000 0.238 49 S C 0.951 175.580 174.600 0.047 0.000 0.998 49 S CA 1.460 59.702 58.200 0.070 0.000 0.957 49 S CB -0.353 62.878 63.200 0.052 0.000 0.764 49 S HN 0.675 nan 8.310 nan 0.000 0.514 50 Q N -1.121 118.717 119.800 0.064 0.000 2.127 50 Q HA 0.334 4.674 4.340 -0.001 0.000 0.222 50 Q C -1.521 174.312 176.000 -0.278 0.000 0.794 50 Q CA -0.428 55.311 55.803 -0.106 0.000 1.010 50 Q CB 0.754 29.394 28.738 -0.164 0.000 1.170 50 Q HN 0.641 nan 8.270 nan 0.000 0.479 51 W N -0.226 121.078 121.300 0.006 0.000 2.883 51 W HA 0.584 5.244 4.660 -0.001 0.000 0.335 51 W C -0.976 175.554 176.519 0.017 0.000 1.083 51 W CA -0.673 56.673 57.345 0.001 0.000 1.233 51 W CB 1.562 31.010 29.460 -0.020 0.000 1.412 51 W HN -0.319 nan 8.180 nan 0.000 0.490 52 V N 3.552 123.627 119.914 0.268 0.000 2.628 52 V HA 0.585 4.705 4.120 -0.001 0.000 0.306 52 V C -0.865 175.349 176.094 0.201 0.000 1.045 52 V CA -1.154 61.258 62.300 0.186 0.000 0.905 52 V CB 1.864 33.754 31.823 0.110 0.000 0.997 52 V HN 0.320 nan 8.190 nan 0.000 0.436 53 V N 3.925 123.934 119.914 0.159 0.000 2.513 53 V HA 0.851 4.970 4.120 -0.001 0.000 0.299 53 V C -0.071 176.089 176.094 0.111 0.000 1.035 53 V CA 0.391 62.779 62.300 0.146 0.000 0.889 53 V CB 2.032 33.937 31.823 0.137 0.000 0.988 53 V HN 1.027 nan 8.190 nan 0.000 0.440 54 S N 4.309 120.063 115.700 0.090 0.000 2.840 54 S HA 0.887 5.357 4.470 -0.001 0.000 0.307 54 S C -0.435 174.163 174.600 -0.002 0.000 1.180 54 S CA -0.007 58.216 58.200 0.038 0.000 0.846 54 S CB 1.726 64.932 63.200 0.011 0.000 1.233 54 S HN 1.434 nan 8.310 nan 0.000 0.548 55 A N 0.640 123.414 122.820 -0.078 0.000 2.327 55 A HA 0.719 5.039 4.320 -0.001 0.000 0.283 55 A C 1.221 178.683 177.584 -0.202 0.000 1.127 55 A CA 0.183 52.133 52.037 -0.145 0.000 0.810 55 A CB 0.252 19.096 19.000 -0.261 0.000 1.066 55 A HN 1.336 nan 8.150 nan 0.000 0.492 56 A N 1.087 123.726 122.820 -0.302 0.000 1.978 56 A HA -0.172 4.148 4.320 -0.001 0.000 0.220 56 A C 1.753 179.115 177.584 -0.369 0.000 1.170 56 A CA 1.800 53.535 52.037 -0.503 0.000 0.636 56 A CB -0.992 17.265 19.000 -1.237 0.000 0.810 56 A HN 1.094 nan 8.150 nan 0.000 0.448 57 H N -2.134 116.803 119.070 -0.221 0.000 2.561 57 H HA -0.013 4.543 4.556 -0.001 0.000 0.278 57 H C 1.269 176.661 175.328 0.106 0.000 1.014 57 H CA 1.232 57.310 56.048 0.050 0.000 1.211 57 H CB -0.599 29.252 29.762 0.149 0.000 1.365 57 H HN 0.403 nan 8.280 nan 0.000 0.594 58 c N 1.122 119.601 118.600 -0.201 0.000 2.626 58 c HA 0.064 4.634 4.570 -0.001 0.000 0.266 58 c C 0.810 174.970 174.090 0.117 0.000 1.317 58 c CA -0.694 55.634 56.329 -0.001 0.000 1.716 58 c CB -2.162 40.314 42.510 -0.058 0.000 1.819 58 c HN 0.576 nan 8.230 nan 0.000 0.578 59 Y N 4.213 124.519 120.300 0.009 0.000 2.717 59 Y HA 0.323 4.872 4.550 -0.000 0.000 0.330 59 Y C 0.433 176.325 175.900 -0.012 0.000 1.217 59 Y CA 0.416 58.527 58.100 0.017 0.000 1.506 59 Y CB 0.001 38.464 38.460 0.004 0.000 1.268 59 Y HN 0.502 nan 8.280 nan 0.000 0.561 60 K N 2.635 122.330 120.400 -1.174 0.000 2.607 60 K HA 0.596 4.915 4.320 -0.001 0.000 0.287 60 K C -1.266 174.818 176.600 -0.859 0.000 0.996 60 K CA -0.727 54.861 56.287 -1.164 0.000 0.876 60 K CB 0.760 32.847 32.500 -0.689 0.000 1.496 60 K HN 0.578 nan 8.250 nan 0.000 0.415 61 S N -0.585 114.805 115.700 -0.516 0.000 2.632 61 S HA 0.554 5.023 4.470 -0.001 0.000 0.267 61 S C 0.899 175.384 174.600 -0.193 0.000 1.276 61 S CA 0.102 58.168 58.200 -0.224 0.000 0.998 61 S CB 0.700 63.848 63.200 -0.086 0.000 0.953 61 S HN 1.660 nan 8.310 nan 0.000 0.547 62 G N 0.626 109.356 108.800 -0.117 0.000 2.225 62 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.264 62 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.264 62 G C -0.181 174.651 174.900 -0.113 0.000 1.060 62 G CA 0.019 45.054 45.100 -0.108 0.000 0.833 62 G HN 0.799 nan 8.290 nan 0.000 0.498 63 I N 0.121 120.643 120.570 -0.081 0.000 2.441 63 I HA 0.276 4.445 4.170 -0.001 0.000 0.287 63 I C 0.731 176.810 176.117 -0.063 0.000 1.049 63 I CA -0.156 61.124 61.300 -0.034 0.000 1.381 63 I CB 1.457 39.469 38.000 0.020 0.000 1.409 63 I HN 0.288 nan 8.210 nan 0.000 0.523 64 Q N 5.646 125.391 119.800 -0.091 0.000 2.307 64 Q HA 0.446 4.785 4.340 -0.001 0.000 0.262 64 Q C -1.441 174.479 176.000 -0.132 0.000 0.961 64 Q CA -0.707 55.027 55.803 -0.116 0.000 0.882 64 Q CB 2.015 30.653 28.738 -0.168 0.000 1.264 64 Q HN 0.481 nan 8.270 nan 0.000 0.446 65 V N 4.998 124.860 119.914 -0.087 0.000 2.432 65 V HA 0.393 4.512 4.120 -0.001 0.000 0.275 65 V C -0.120 175.952 176.094 -0.036 0.000 1.043 65 V CA -0.316 61.943 62.300 -0.068 0.000 0.925 65 V CB 1.255 33.060 31.823 -0.029 0.000 0.985 65 V HN 0.727 nan 8.190 nan 0.000 0.466 66 R N 5.382 125.850 120.500 -0.053 0.000 2.337 66 R HA 0.558 4.898 4.340 -0.001 0.000 0.319 66 R C -1.148 175.213 176.300 0.102 0.000 0.954 66 R CA -0.708 55.417 56.100 0.041 0.000 0.840 66 R CB 1.244 31.447 30.300 -0.163 0.000 1.164 66 R HN 0.437 nan 8.270 nan 0.000 0.472 70 E N 0.552 120.857 120.200 0.176 0.000 2.301 70 E HA 0.379 4.729 4.350 -0.001 0.000 0.275 70 E C 0.068 176.852 176.600 0.307 0.000 1.030 70 E CA -0.198 56.325 56.400 0.205 0.000 0.852 70 E CB 2.553 32.324 29.700 0.119 0.000 1.060 70 E HN 0.214 nan 8.360 nan 0.000 0.401 71 D N 1.058 121.603 120.400 0.242 0.000 3.061 71 D HA -0.061 4.578 4.640 -0.001 0.000 0.243 71 D C 0.002 176.501 176.300 0.333 0.000 1.572 71 D CA -0.103 54.064 54.000 0.279 0.000 1.269 71 D CB 0.227 41.109 40.800 0.136 0.000 1.023 71 D HN 0.230 nan 8.370 nan 0.000 0.280 72 N N 1.148 119.952 118.700 0.174 0.000 2.416 72 N HA 0.039 4.779 4.740 -0.001 0.000 0.265 72 N C 1.119 176.640 175.510 0.018 0.000 1.195 72 N CA -0.001 53.120 53.050 0.119 0.000 0.943 72 N CB 0.497 39.030 38.487 0.076 0.000 1.115 72 N HN 0.429 nan 8.380 nan 0.000 0.481 73 I N 0.326 120.823 120.570 -0.123 0.000 3.444 73 I HA 0.060 4.230 4.170 -0.001 0.000 0.287 73 I C 0.530 176.563 176.117 -0.141 0.000 1.302 73 I CA 0.512 61.638 61.300 -0.289 0.000 1.368 73 I CB -0.083 37.495 38.000 -0.704 0.000 1.048 73 I HN 0.196 nan 8.210 nan 0.000 0.487 74 N N 0.707 119.373 118.700 -0.057 0.000 2.205 74 N HA 0.272 5.011 4.740 -0.001 0.000 0.201 74 N C -0.445 175.072 175.510 0.012 0.000 1.128 74 N CA 0.267 53.306 53.050 -0.018 0.000 0.867 74 N CB 1.755 40.239 38.487 -0.005 0.000 0.996 74 N HN 0.169 nan 8.380 nan 0.000 0.503 75 V N 1.087 121.015 119.914 0.023 0.000 2.686 75 V HA 0.325 4.444 4.120 -0.001 0.000 0.306 75 V C -0.088 176.032 176.094 0.043 0.000 1.065 75 V CA -0.891 61.428 62.300 0.032 0.000 0.894 75 V CB 2.736 34.577 31.823 0.029 0.000 1.004 75 V HN -0.295 nan 8.190 nan 0.000 0.424 76 V N 4.257 124.194 119.914 0.039 0.000 2.427 76 V HA 0.232 4.351 4.120 -0.001 0.000 0.268 76 V C 0.900 176.994 176.094 0.001 0.000 1.046 76 V CA 0.230 62.542 62.300 0.019 0.000 0.970 76 V CB 0.749 32.570 31.823 -0.003 0.000 1.001 76 V HN 1.037 nan 8.190 nan 0.000 0.476 77 E N 3.361 123.561 120.200 0.000 0.000 2.473 77 E HA 0.301 4.651 4.350 -0.001 0.000 0.204 77 E C 1.539 178.132 176.600 -0.012 0.000 0.994 77 E CA 0.633 57.034 56.400 0.003 0.000 0.945 77 E CB 0.936 30.649 29.700 0.021 0.000 0.990 77 E HN 1.011 nan 8.360 nan 0.000 0.493 78 G N 1.380 110.160 108.800 -0.034 0.000 2.260 78 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.179 78 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.179 78 G C 0.546 175.417 174.900 -0.048 0.000 1.002 78 G CA -0.235 44.838 45.100 -0.044 0.000 0.677 78 G HN 0.111 nan 8.290 nan 0.000 0.486 79 N N 0.750 119.427 118.700 -0.038 0.000 2.200 79 N HA 0.193 4.932 4.740 -0.001 0.000 0.224 79 N C -0.069 175.417 175.510 -0.041 0.000 1.179 79 N CA 0.094 53.126 53.050 -0.030 0.000 0.877 79 N CB 0.858 39.344 38.487 -0.003 0.000 1.072 79 N HN 0.503 nan 8.380 nan 0.000 0.519 80 E N 1.108 121.252 120.200 -0.093 0.000 2.383 80 E HA 0.176 4.525 4.350 -0.001 0.000 0.264 80 E C -0.168 176.324 176.600 -0.180 0.000 1.050 80 E CA 0.355 56.679 56.400 -0.126 0.000 0.896 80 E CB 0.863 30.375 29.700 -0.312 0.000 0.982 80 E HN 0.063 nan 8.360 nan 0.000 0.424 81 Q N 1.661 121.424 119.800 -0.063 0.000 2.310 81 Q HA 0.391 4.731 4.340 -0.001 0.000 0.270 81 Q C -1.231 174.875 176.000 0.176 0.000 1.025 81 Q CA -0.653 55.127 55.803 -0.038 0.000 0.772 81 Q CB 1.299 30.042 28.738 0.007 0.000 1.253 81 Q HN 0.359 nan 8.270 nan 0.000 0.450 82 F N 3.340 123.271 119.950 -0.032 0.000 2.388 82 F HA 0.545 5.072 4.527 -0.001 0.000 0.358 82 F C -0.042 175.733 175.800 -0.042 0.000 1.122 82 F CA -1.282 56.693 58.000 -0.042 0.000 1.056 82 F CB 0.663 39.635 39.000 -0.046 0.000 1.155 82 F HN 0.342 nan 8.300 nan 0.000 0.461 83 I N 2.137 122.781 120.570 0.124 0.000 2.478 83 I HA 0.237 4.406 4.170 -0.001 0.000 0.287 83 I C -0.098 176.016 176.117 -0.006 0.000 1.042 83 I CA -0.526 60.798 61.300 0.040 0.000 1.067 83 I CB 2.040 40.049 38.000 0.014 0.000 1.233 83 I HN 0.327 nan 8.210 nan 0.000 0.431 84 S N 3.814 119.502 115.700 -0.020 0.000 2.572 84 S HA 0.424 4.894 4.470 -0.001 0.000 0.279 84 S C 0.408 174.971 174.600 -0.062 0.000 1.341 84 S CA -0.632 57.542 58.200 -0.044 0.000 1.043 84 S CB 1.099 64.275 63.200 -0.040 0.000 0.887 84 S HN 0.688 nan 8.310 nan 0.000 0.516 85 A N 1.951 124.732 122.820 -0.066 0.000 2.440 85 A HA 0.397 4.717 4.320 -0.001 0.000 0.251 85 A C 1.251 178.786 177.584 -0.081 0.000 1.089 85 A CA -0.197 51.790 52.037 -0.083 0.000 0.779 85 A CB 0.136 19.100 19.000 -0.059 0.000 1.022 85 A HN 0.915 nan 8.150 nan 0.000 0.492 86 S N 1.030 116.661 115.700 -0.114 0.000 2.483 86 S HA 0.188 4.658 4.470 -0.001 0.000 0.221 86 S C 0.436 174.995 174.600 -0.067 0.000 1.030 86 S CA 0.594 58.738 58.200 -0.092 0.000 0.925 86 S CB -0.276 62.854 63.200 -0.117 0.000 0.795 86 S HN 0.969 nan 8.310 nan 0.000 0.511 87 K N 0.607 120.958 120.400 -0.081 0.000 2.598 87 K HA 0.531 4.851 4.320 -0.001 0.000 0.271 87 K C -1.413 175.198 176.600 0.018 0.000 0.947 87 K CA -0.596 55.683 56.287 -0.014 0.000 0.854 87 K CB 1.351 33.850 32.500 -0.002 0.000 1.401 87 K HN 0.137 nan 8.250 nan 0.000 0.415 88 S N 1.819 117.584 115.700 0.107 0.000 2.599 88 S HA 0.773 5.243 4.470 -0.001 0.000 0.294 88 S C -0.483 174.235 174.600 0.198 0.000 1.094 88 S CA -0.874 57.431 58.200 0.175 0.000 0.931 88 S CB 0.991 64.328 63.200 0.230 0.000 1.093 88 S HN 0.600 nan 8.310 nan 0.000 0.488 89 I N 1.918 122.630 120.570 0.237 0.000 2.540 89 I HA 0.270 4.440 4.170 -0.001 0.000 0.280 89 I C -0.890 175.395 176.117 0.281 0.000 1.083 89 I CA -0.843 60.599 61.300 0.237 0.000 1.080 89 I CB 1.930 40.083 38.000 0.255 0.000 1.205 89 I HN 0.440 nan 8.210 nan 0.000 0.459 90 V N 4.944 124.955 119.914 0.161 0.000 2.715 90 V HA 0.049 4.168 4.120 -0.001 0.000 0.299 90 V C 0.819 176.991 176.094 0.130 0.000 1.054 90 V CA -0.208 62.153 62.300 0.103 0.000 1.077 90 V CB 0.755 32.560 31.823 -0.030 0.000 0.972 90 V HN 0.606 nan 8.190 nan 0.000 0.484 91 H N 7.794 126.809 119.070 -0.092 0.000 3.064 91 H HA 0.000 4.555 4.556 -0.001 0.000 0.329 91 H C -1.395 173.838 175.328 -0.158 0.000 1.020 91 H CA -0.810 55.002 56.048 -0.393 0.000 1.402 91 H CB 1.495 30.881 29.762 -0.627 0.000 1.379 91 H HN 0.421 nan 8.280 nan 0.000 0.594 92 P HA -0.097 nan 4.420 nan 0.000 0.219 92 P C 0.646 177.945 177.300 -0.001 0.000 1.146 92 P CA 1.031 64.013 63.100 -0.196 0.000 0.808 92 P CB 0.386 31.940 31.700 -0.243 0.000 0.779 93 S N -2.003 113.822 115.700 0.208 0.000 2.575 93 S HA 0.094 4.563 4.470 -0.001 0.000 0.237 93 S C 0.219 174.933 174.600 0.190 0.000 0.975 93 S CA -0.617 57.703 58.200 0.199 0.000 0.960 93 S CB -0.818 62.502 63.200 0.201 0.000 0.822 93 S HN 0.091 nan 8.310 nan 0.000 0.472 94 Y N 4.040 124.386 120.300 0.077 0.000 2.717 94 Y HA 0.165 4.715 4.550 0.001 0.000 0.330 94 Y C 0.189 176.083 175.900 -0.010 0.000 1.217 94 Y CA -0.312 57.790 58.100 0.004 0.000 1.506 94 Y CB 0.178 38.642 38.460 0.006 0.000 1.268 94 Y HN 0.095 nan 8.280 nan 0.000 0.561 95 N N 3.624 122.001 118.700 -0.538 0.000 2.443 95 N HA 0.081 4.820 4.740 -0.001 0.000 0.269 95 N C 0.127 175.088 175.510 -0.916 0.000 0.985 95 N CA 0.254 52.953 53.050 -0.585 0.000 0.921 95 N CB 1.487 39.809 38.487 -0.276 0.000 1.195 95 N HN 0.762 nan 8.380 nan 0.000 0.492 96 S N 3.012 118.169 115.700 -0.905 0.000 2.522 96 S HA 0.001 4.471 4.470 -0.001 0.000 0.227 96 S C 1.092 175.510 174.600 -0.304 0.000 0.986 96 S CA 0.351 58.189 58.200 -0.603 0.000 0.929 96 S CB 0.072 63.113 63.200 -0.265 0.000 0.769 96 S HN 0.500 nan 8.310 nan 0.000 0.529 97 N N 2.264 120.794 118.700 -0.284 0.000 2.173 97 N HA -0.033 4.706 4.740 -0.001 0.000 0.184 97 N C 1.939 177.288 175.510 -0.269 0.000 1.025 97 N CA 2.049 54.965 53.050 -0.224 0.000 0.852 97 N CB -0.759 37.623 38.487 -0.175 0.000 0.998 97 N HN 0.795 nan 8.380 nan 0.000 0.427 98 T N -1.410 112.979 114.554 -0.275 0.000 3.065 98 T HA 0.244 4.593 4.350 -0.001 0.000 0.252 98 T C 1.067 175.558 174.700 -0.347 0.000 1.099 98 T CA -0.069 61.854 62.100 -0.294 0.000 1.063 98 T CB 0.010 68.763 68.868 -0.192 0.000 0.948 98 T HN 0.189 nan 8.240 nan 0.000 0.506 99 L N -0.025 121.031 121.223 -0.278 0.000 4.232 99 L HA -0.180 4.159 4.340 -0.001 0.000 0.415 99 L C 0.171 177.067 176.870 0.044 0.000 1.168 99 L CA 0.148 54.934 54.840 -0.090 0.000 0.966 99 L CB -2.502 39.435 42.059 -0.204 0.000 2.052 99 L HN 0.374 nan 8.230 nan 0.000 0.887 100 N N 2.201 120.887 118.700 -0.023 0.000 2.492 100 N HA 0.102 4.842 4.740 -0.001 0.000 0.262 100 N C 0.719 176.282 175.510 0.087 0.000 1.202 100 N CA 0.656 53.729 53.050 0.039 0.000 0.926 100 N CB 0.278 38.762 38.487 -0.004 0.000 1.078 100 N HN 0.256 nan 8.380 nan 0.000 0.454 101 N N 1.041 119.783 118.700 0.071 0.000 2.756 101 N HA -0.219 4.520 4.740 -0.001 0.000 0.248 101 N C -1.309 174.167 175.510 -0.056 0.000 1.062 101 N CA 0.414 53.408 53.050 -0.094 0.000 0.696 101 N CB -1.132 37.215 38.487 -0.232 0.000 0.946 101 N HN 0.647 nan 8.380 nan 0.000 0.548 102 D N 1.335 121.742 120.400 0.012 0.000 2.608 102 D HA 0.436 5.076 4.640 -0.001 0.000 0.224 102 D C -0.027 176.172 176.300 -0.167 0.000 1.123 102 D CA 0.040 54.042 54.000 0.005 0.000 1.030 102 D CB -0.200 40.720 40.800 0.199 0.000 1.093 102 D HN 0.506 nan 8.370 nan 0.000 0.497 103 I N 2.438 122.836 120.570 -0.287 0.000 2.752 103 I HA 0.393 4.563 4.170 -0.001 0.000 0.295 103 I C -1.375 174.701 176.117 -0.068 0.000 1.219 103 I CA -0.816 60.355 61.300 -0.216 0.000 1.030 103 I CB 1.435 39.183 38.000 -0.421 0.000 1.259 103 I HN 0.179 nan 8.210 nan 0.000 0.423 104 M N 6.237 125.887 119.600 0.084 0.000 2.618 104 M HA 0.626 5.106 4.480 -0.001 0.000 0.281 104 M C -2.228 174.241 176.300 0.281 0.000 1.267 104 M CA -0.893 54.547 55.300 0.232 0.000 0.845 104 M CB 2.457 35.138 32.600 0.135 0.000 1.732 104 M HN 0.416 nan 8.290 nan 0.000 0.461 105 L N 1.909 123.322 121.223 0.317 0.000 2.346 105 L HA 0.712 5.051 4.340 -0.001 0.000 0.274 105 L C -1.220 175.855 176.870 0.341 0.000 1.007 105 L CA -0.741 54.281 54.840 0.302 0.000 0.818 105 L CB 2.388 44.554 42.059 0.179 0.000 1.284 105 L HN 0.675 nan 8.230 nan 0.000 0.424 106 I N 2.711 123.468 120.570 0.312 0.000 2.466 106 I HA 0.343 4.513 4.170 -0.001 0.000 0.289 106 I C -0.430 175.628 176.117 -0.099 0.000 1.026 106 I CA -0.595 60.778 61.300 0.122 0.000 1.078 106 I CB 2.088 40.129 38.000 0.069 0.000 1.249 106 I HN 0.482 nan 8.210 nan 0.000 0.429 107 K N 6.810 126.928 120.400 -0.469 0.000 2.156 107 K HA 0.573 4.892 4.320 -0.001 0.000 0.271 107 K C -0.896 175.416 176.600 -0.480 0.000 0.995 107 K CA -0.593 55.108 56.287 -0.976 0.000 0.890 107 K CB 1.089 32.774 32.500 -1.359 0.000 1.073 107 K HN 0.548 nan 8.250 nan 0.000 0.454 108 L N 4.809 125.778 121.223 -0.424 0.000 2.371 108 L HA 0.158 4.498 4.340 -0.001 0.000 0.272 108 L C 1.382 178.128 176.870 -0.206 0.000 1.124 108 L CA -0.189 54.511 54.840 -0.233 0.000 0.816 108 L CB 0.870 42.834 42.059 -0.158 0.000 1.129 108 L HN 0.721 nan 8.230 nan 0.000 0.448 109 K N 0.868 121.189 120.400 -0.131 0.000 2.209 109 K HA -0.076 4.243 4.320 -0.001 0.000 0.204 109 K C 0.518 177.069 176.600 -0.081 0.000 1.048 109 K CA 1.013 57.240 56.287 -0.099 0.000 0.940 109 K CB 0.098 32.558 32.500 -0.066 0.000 0.729 109 K HN 0.777 nan 8.250 nan 0.000 0.451 110 S N -0.986 114.671 115.700 -0.071 0.000 2.595 110 S HA 0.647 5.116 4.470 -0.001 0.000 0.281 110 S C -0.765 173.805 174.600 -0.051 0.000 1.117 110 S CA -1.216 56.953 58.200 -0.051 0.000 0.873 110 S CB 2.064 65.245 63.200 -0.031 0.000 1.108 110 S HN 0.105 nan 8.310 nan 0.000 0.477 111 A N 1.250 124.049 122.820 -0.034 0.000 2.440 111 A HA 0.681 5.001 4.320 -0.001 0.000 0.251 111 A C 0.781 178.361 177.584 -0.007 0.000 1.089 111 A CA -0.093 51.933 52.037 -0.019 0.000 0.779 111 A CB -0.601 18.397 19.000 -0.003 0.000 1.022 111 A HN 1.654 nan 8.150 nan 0.000 0.492 112 A N 2.514 125.336 122.820 0.003 0.000 2.445 112 A HA 0.481 4.800 4.320 -0.001 0.000 0.242 112 A C 0.695 178.289 177.584 0.016 0.000 1.075 112 A CA -0.015 52.031 52.037 0.014 0.000 0.777 112 A CB -0.048 18.970 19.000 0.030 0.000 1.013 112 A HN 0.928 nan 8.150 nan 0.000 0.493 113 S N 1.576 117.283 115.700 0.013 0.000 2.416 113 S HA 0.401 4.870 4.470 -0.001 0.000 0.287 113 S C -0.164 174.448 174.600 0.020 0.000 1.139 113 S CA -0.229 57.978 58.200 0.012 0.000 1.058 113 S CB -0.188 63.014 63.200 0.003 0.000 0.967 113 S HN 0.479 nan 8.310 nan 0.000 0.495 114 L N 4.775 126.014 121.223 0.025 0.000 2.312 114 L HA 0.550 4.889 4.340 -0.001 0.000 0.281 114 L C 0.207 177.093 176.870 0.026 0.000 1.070 114 L CA -0.507 54.353 54.840 0.032 0.000 0.805 114 L CB 0.584 42.667 42.059 0.040 0.000 1.174 114 L HN 0.734 nan 8.230 nan 0.000 0.434 115 N N -1.041 117.676 118.700 0.028 0.000 3.308 115 N HA 0.146 4.886 4.740 -0.001 0.000 0.276 115 N C 0.275 175.802 175.510 0.028 0.000 1.533 115 N CA -0.278 52.786 53.050 0.023 0.000 0.878 115 N CB 0.550 39.046 38.487 0.016 0.000 1.566 115 N HN 0.321 nan 8.380 nan 0.000 0.546 116 S N -0.360 115.354 115.700 0.024 0.000 2.383 116 S HA -0.162 4.307 4.470 -0.001 0.000 0.229 116 S C 1.375 175.992 174.600 0.028 0.000 1.030 116 S CA 0.889 59.105 58.200 0.027 0.000 1.002 116 S CB -0.487 62.726 63.200 0.021 0.000 0.829 116 S HN 0.561 nan 8.310 nan 0.000 0.467 117 R N 0.260 120.773 120.500 0.022 0.000 2.210 117 R HA 0.280 4.620 4.340 -0.001 0.000 0.203 117 R C -0.467 175.847 176.300 0.023 0.000 1.010 117 R CA 0.383 56.493 56.100 0.018 0.000 1.008 117 R CB 0.206 30.514 30.300 0.014 0.000 0.923 117 R HN 0.275 nan 8.270 nan 0.000 0.469 118 V N 0.970 120.905 119.914 0.034 0.000 2.409 118 V HA 0.634 4.754 4.120 -0.001 0.000 0.290 118 V C -0.721 175.410 176.094 0.062 0.000 1.017 118 V CA -0.753 61.575 62.300 0.047 0.000 0.841 118 V CB 1.436 33.285 31.823 0.043 0.000 1.003 118 V HN 0.189 nan 8.190 nan 0.000 0.426 119 A N 3.448 126.322 122.820 0.090 0.000 2.549 119 A HA 0.884 5.203 4.320 -0.001 0.000 0.297 119 A C -0.132 177.543 177.584 0.152 0.000 1.061 119 A CA -0.384 51.718 52.037 0.108 0.000 0.690 119 A CB 1.939 21.005 19.000 0.111 0.000 1.287 119 A HN 0.970 nan 8.150 nan 0.000 0.402 120 S N 0.384 116.157 115.700 0.122 0.000 2.603 120 S HA 0.622 5.092 4.470 -0.001 0.000 0.268 120 S C -0.090 174.568 174.600 0.098 0.000 1.317 120 S CA -0.222 58.050 58.200 0.120 0.000 1.012 120 S CB 0.821 64.072 63.200 0.085 0.000 0.926 120 S HN 1.260 nan 8.310 nan 0.000 0.539 121 I N 1.117 121.703 120.570 0.027 0.000 2.441 121 I HA 0.424 4.594 4.170 -0.001 0.000 0.295 121 I C -0.025 176.043 176.117 -0.082 0.000 0.994 121 I CA -0.158 61.059 61.300 -0.137 0.000 1.144 121 I CB 1.793 39.486 38.000 -0.511 0.000 1.314 121 I HN 0.781 nan 8.210 nan 0.000 0.445 122 S N 6.600 122.252 115.700 -0.080 0.000 2.562 122 S HA 0.391 4.860 4.470 -0.001 0.000 0.281 122 S C -0.031 174.540 174.600 -0.047 0.000 1.333 122 S CA -0.439 57.733 58.200 -0.046 0.000 1.052 122 S CB 0.198 63.375 63.200 -0.039 0.000 0.884 122 S HN 0.458 nan 8.310 nan 0.000 0.506 123 L N 4.197 125.407 121.223 -0.021 0.000 2.436 123 L HA 0.334 4.674 4.340 -0.001 0.000 0.265 123 L C -1.906 174.961 176.870 -0.006 0.000 1.168 123 L CA -1.968 52.870 54.840 -0.003 0.000 0.815 123 L CB 0.020 42.086 42.059 0.012 0.000 1.109 123 L HN 0.379 nan 8.230 nan 0.000 0.462 124 P HA 0.131 nan 4.420 nan 0.000 0.275 124 P C -0.539 176.760 177.300 -0.002 0.000 1.228 124 P CA -0.383 62.715 63.100 -0.005 0.000 0.786 124 P CB 0.784 32.485 31.700 0.001 0.000 0.927 128 c N 2.198 120.772 118.600 -0.043 0.000 2.657 128 c HA 0.773 5.342 4.570 -0.001 0.000 0.404 128 c C 1.536 175.567 174.090 -0.098 0.000 1.291 128 c CA 0.319 56.608 56.329 -0.068 0.000 2.218 128 c CB -0.314 42.159 42.510 -0.062 0.000 2.687 128 c HN 1.129 nan 8.230 nan 0.000 0.634 129 A N 2.828 125.554 122.820 -0.157 0.000 2.286 129 A HA 0.645 4.965 4.320 -0.001 0.000 0.286 129 A C 0.303 177.772 177.584 -0.191 0.000 1.097 129 A CA -0.112 51.818 52.037 -0.178 0.000 0.821 129 A CB 0.359 19.221 19.000 -0.231 0.000 1.076 129 A HN 0.884 nan 8.150 nan 0.000 0.490 133 G N 0.627 109.387 108.800 -0.067 0.000 2.234 133 G HA2 -0.094 3.866 3.960 -0.001 0.000 0.235 133 G HA3 -0.094 3.866 3.960 -0.001 0.000 0.235 133 G C 0.539 175.402 174.900 -0.061 0.000 0.997 133 G CA 0.547 45.613 45.100 -0.057 0.000 0.623 133 G HN 1.745 nan 8.290 nan 0.000 0.514 134 T N 1.638 116.146 114.554 -0.078 0.000 2.867 134 T HA 0.410 4.760 4.350 -0.001 0.000 0.297 134 T C 0.351 175.010 174.700 -0.068 0.000 0.989 134 T CA 0.657 62.712 62.100 -0.075 0.000 1.159 134 T CB 1.445 70.252 68.868 -0.101 0.000 0.928 134 T HN 0.508 nan 8.240 nan 0.000 0.538 135 Q N 1.986 121.760 119.800 -0.043 0.000 2.286 135 Q HA 0.406 4.746 4.340 -0.001 0.000 0.257 135 Q C -0.988 175.000 176.000 -0.020 0.000 0.941 135 Q CA -0.185 55.603 55.803 -0.025 0.000 0.912 135 Q CB 0.367 29.107 28.738 0.003 0.000 1.192 135 Q HN 0.804 nan 8.270 nan 0.000 0.410 136 c N 2.748 121.338 118.600 -0.016 0.000 2.913 136 c HA 0.685 5.255 4.570 -0.001 0.000 0.322 136 c C -1.127 172.977 174.090 0.023 0.000 1.292 136 c CA -1.005 55.318 56.329 -0.010 0.000 1.649 136 c CB 1.222 43.707 42.510 -0.041 0.000 2.139 136 c HN 0.851 nan 8.230 nan 0.000 0.475 137 L N 2.199 123.444 121.223 0.036 0.000 2.305 137 L HA 0.710 5.049 4.340 -0.001 0.000 0.284 137 L C -0.841 176.052 176.870 0.037 0.000 1.013 137 L CA 0.018 54.894 54.840 0.061 0.000 0.819 137 L CB 0.388 42.505 42.059 0.097 0.000 1.227 137 L HN 0.567 nan 8.230 nan 0.000 0.417 138 I N 4.206 124.783 120.570 0.012 0.000 2.441 138 I HA 0.642 4.812 4.170 -0.001 0.000 0.295 138 I C -0.283 175.812 176.117 -0.037 0.000 0.994 138 I CA -0.381 60.918 61.300 -0.001 0.000 1.144 138 I CB 1.946 39.944 38.000 -0.002 0.000 1.314 138 I HN 0.731 nan 8.210 nan 0.000 0.445 139 S N 3.269 118.940 115.700 -0.048 0.000 2.588 139 S HA 1.005 5.474 4.470 -0.001 0.000 0.275 139 S C -0.533 173.964 174.600 -0.171 0.000 1.130 139 S CA -0.701 57.399 58.200 -0.167 0.000 0.855 139 S CB 2.515 65.573 63.200 -0.236 0.000 1.116 139 S HN 1.141 nan 8.310 nan 0.000 0.472 140 G N -0.230 108.378 108.800 -0.320 0.000 2.313 140 G HA2 0.371 4.331 3.960 -0.001 0.000 0.296 140 G HA3 0.371 4.331 3.960 -0.001 0.000 0.296 140 G C -1.403 173.275 174.900 -0.370 0.000 1.356 140 G CA -0.793 44.133 45.100 -0.289 0.000 0.833 140 G HN 0.646 nan 8.290 nan 0.000 0.552 141 W N 1.187 122.446 121.300 -0.069 0.000 3.102 141 W HA 0.397 5.057 4.660 -0.001 0.000 0.401 141 W C 1.051 177.594 176.519 0.040 0.000 1.070 141 W CA -0.038 57.223 57.345 -0.139 0.000 1.921 141 W CB 0.814 29.978 29.460 -0.494 0.000 1.118 141 W HN 0.794 nan 8.180 nan 0.000 0.647 142 G N 1.099 110.062 108.800 0.272 0.000 2.588 142 G HA2 -0.041 3.918 3.960 -0.001 0.000 0.278 142 G HA3 -0.041 3.918 3.960 -0.001 0.000 0.278 142 G C -0.012 174.916 174.900 0.046 0.000 1.307 142 G CA -0.446 44.842 45.100 0.313 0.000 1.016 142 G HN -0.071 nan 8.290 nan 0.000 0.503 143 N N -0.763 117.818 118.700 -0.197 0.000 2.412 143 N HA 0.001 4.740 4.740 -0.001 0.000 0.254 143 N C 1.444 176.817 175.510 -0.229 0.000 1.232 143 N CA 0.767 53.479 53.050 -0.562 0.000 0.880 143 N CB 0.968 39.164 38.487 -0.486 0.000 1.076 143 N HN 0.466 nan 8.380 nan 0.000 0.458 144 T N -0.665 113.761 114.554 -0.212 0.000 3.069 144 T HA 0.251 4.601 4.350 -0.001 0.000 0.252 144 T C 0.268 174.920 174.700 -0.080 0.000 1.053 144 T CA 0.110 62.147 62.100 -0.106 0.000 0.964 144 T CB 0.060 68.882 68.868 -0.076 0.000 1.005 144 T HN 0.344 nan 8.240 nan 0.000 0.532 145 K N 1.257 121.598 120.400 -0.099 0.000 2.259 145 K HA 0.469 4.789 4.320 -0.001 0.000 0.252 145 K C 0.715 177.292 176.600 -0.039 0.000 0.936 145 K CA -0.321 55.931 56.287 -0.058 0.000 0.810 145 K CB 1.967 34.434 32.500 -0.055 0.000 1.143 145 K HN 0.125 nan 8.250 nan 0.000 0.427 146 S N -0.158 115.532 115.700 -0.016 0.000 2.478 146 S HA 0.038 4.508 4.470 -0.001 0.000 0.222 146 S C 0.490 175.093 174.600 0.005 0.000 1.008 146 S CA 0.018 58.218 58.200 0.000 0.000 0.928 146 S CB 0.227 63.431 63.200 0.008 0.000 0.781 146 S HN 0.338 nan 8.310 nan 0.000 0.518 147 S N 0.977 116.677 115.700 0.000 0.000 2.561 147 S HA 0.734 5.203 4.470 -0.001 0.000 0.303 147 S C 0.328 174.929 174.600 0.002 0.000 1.110 147 S CA -0.303 57.901 58.200 0.006 0.000 1.034 147 S CB 1.191 64.396 63.200 0.007 0.000 1.010 147 S HN 1.048 nan 8.310 nan 0.000 0.482 148 G N 2.461 111.266 108.800 0.008 0.000 2.642 148 G HA2 -0.094 3.866 3.960 -0.001 0.000 0.231 148 G HA3 -0.094 3.866 3.960 -0.001 0.000 0.231 148 G C -0.697 174.199 174.900 -0.007 0.000 1.338 148 G CA -0.409 44.697 45.100 0.010 0.000 0.883 148 G HN 0.915 nan 8.290 nan 0.000 0.570 149 T N -0.106 114.444 114.554 -0.006 0.000 3.071 149 T HA 0.653 5.002 4.350 -0.001 0.000 0.311 149 T C -0.712 173.965 174.700 -0.038 0.000 1.042 149 T CA 0.428 62.509 62.100 -0.032 0.000 1.028 149 T CB 1.656 70.576 68.868 0.087 0.000 1.068 149 T HN 1.535 nan 8.240 nan 0.000 0.451 150 S N 2.512 118.115 115.700 -0.163 0.000 2.649 150 S HA 0.606 5.076 4.470 -0.001 0.000 0.274 150 S C -1.829 172.632 174.600 -0.232 0.000 1.176 150 S CA -0.590 57.558 58.200 -0.087 0.000 0.988 150 S CB 0.515 63.687 63.200 -0.046 0.000 1.071 150 S HN 0.548 nan 8.310 nan 0.000 0.478 151 Y N 4.714 125.045 120.300 0.052 0.000 2.328 151 Y HA 0.442 4.992 4.550 -0.001 0.000 0.337 151 Y C -1.319 174.621 175.900 0.066 0.000 1.008 151 Y CA -1.634 56.507 58.100 0.068 0.000 1.129 151 Y CB 1.418 39.925 38.460 0.079 0.000 1.185 151 Y HN 0.532 nan 8.280 nan 0.000 0.476 152 P HA 0.066 nan 4.420 nan 0.000 0.254 152 P C -0.068 177.316 177.300 0.140 0.000 1.494 152 P CA 0.181 63.353 63.100 0.120 0.000 0.961 152 P CB 0.424 32.164 31.700 0.066 0.000 1.493 153 D N -0.246 120.251 120.400 0.162 0.000 6.856 153 D HA -0.222 4.417 4.640 -0.001 0.000 0.213 153 D C 1.101 177.565 176.300 0.275 0.000 2.089 153 D CA 1.839 55.936 54.000 0.161 0.000 0.396 153 D CB -1.087 39.767 40.800 0.091 0.000 0.294 153 D HN 0.330 nan 8.370 nan 0.000 1.175 154 V N -1.898 118.156 119.914 0.234 0.000 2.837 154 V HA 0.532 4.652 4.120 -0.001 0.000 0.310 154 V C 0.273 176.399 176.094 0.054 0.000 1.059 154 V CA -1.256 61.181 62.300 0.228 0.000 1.004 154 V CB 1.878 33.760 31.823 0.098 0.000 1.045 154 V HN 0.032 nan 8.190 nan 0.000 0.465 155 L N 3.296 124.431 121.223 -0.147 0.000 2.416 155 L HA 0.416 4.755 4.340 -0.001 0.000 0.272 155 L C 0.206 176.802 176.870 -0.456 0.000 1.161 155 L CA 0.597 55.001 54.840 -0.727 0.000 0.845 155 L CB 0.015 41.620 42.059 -0.757 0.000 1.119 155 L HN 0.752 nan 8.230 nan 0.000 0.464 156 K N 4.001 124.113 120.400 -0.481 0.000 2.156 156 K HA 0.544 4.864 4.320 -0.001 0.000 0.250 156 K C -1.086 175.254 176.600 -0.433 0.000 0.955 156 K CA -0.432 55.631 56.287 -0.373 0.000 0.855 156 K CB 1.687 34.041 32.500 -0.244 0.000 1.101 156 K HN 0.603 nan 8.250 nan 0.000 0.434 157 c N 1.581 119.837 118.600 -0.574 0.000 2.802 157 c HA 0.667 5.236 4.570 -0.001 0.000 0.307 157 c C -1.094 172.699 174.090 -0.495 0.000 1.222 157 c CA -0.820 55.125 56.329 -0.640 0.000 1.580 157 c CB 1.415 43.291 42.510 -1.058 0.000 2.119 157 c HN 0.755 nan 8.230 nan 0.000 0.479 158 L N 2.728 123.861 121.223 -0.151 0.000 2.505 158 L HA 0.517 4.856 4.340 -0.001 0.000 0.266 158 L C -0.914 176.060 176.870 0.173 0.000 0.954 158 L CA -0.164 54.730 54.840 0.090 0.000 0.852 158 L CB 1.120 43.230 42.059 0.085 0.000 1.282 158 L HN 0.619 nan 8.230 nan 0.000 0.403 159 K N 4.089 124.651 120.400 0.270 0.000 2.201 159 K HA 0.857 5.177 4.320 -0.001 0.000 0.278 159 K C -0.834 175.909 176.600 0.239 0.000 1.027 159 K CA -0.296 56.114 56.287 0.204 0.000 0.909 159 K CB 1.518 34.125 32.500 0.178 0.000 1.062 159 K HN 0.734 nan 8.250 nan 0.000 0.465 160 A N 4.268 127.167 122.820 0.132 0.000 2.574 160 A HA 0.579 4.899 4.320 -0.001 0.000 0.297 160 A C -2.854 174.672 177.584 -0.097 0.000 1.062 160 A CA -1.469 50.581 52.037 0.022 0.000 0.686 160 A CB 1.646 20.660 19.000 0.023 0.000 1.285 160 A HN 0.426 nan 8.150 nan 0.000 0.403 161 P HA 0.510 nan 4.420 nan 0.000 0.284 161 P C -0.507 176.718 177.300 -0.124 0.000 1.258 161 P CA -0.341 62.668 63.100 -0.152 0.000 0.824 161 P CB 0.859 32.460 31.700 -0.165 0.000 1.038 162 I N 2.121 122.641 120.570 -0.083 0.000 2.648 162 I HA 0.065 4.235 4.170 -0.001 0.000 0.284 162 I C 0.873 176.972 176.117 -0.029 0.000 1.153 162 I CA -0.046 61.233 61.300 -0.035 0.000 1.426 162 I CB -0.018 37.883 38.000 -0.165 0.000 1.381 162 I HN 0.121 nan 8.210 nan 0.000 0.571 163 L N 5.037 126.280 121.223 0.033 0.000 2.375 163 L HA 0.325 4.665 4.340 -0.001 0.000 0.268 163 L C 0.657 177.546 176.870 0.032 0.000 1.058 163 L CA -0.687 54.163 54.840 0.018 0.000 0.803 163 L CB 1.475 43.553 42.059 0.033 0.000 1.212 163 L HN 0.690 nan 8.230 nan 0.000 0.451 164 S N -1.054 114.655 115.700 0.016 0.000 2.563 164 S HA -0.076 4.394 4.470 -0.001 0.000 0.284 164 S C 0.639 175.265 174.600 0.044 0.000 1.331 164 S CA -0.299 57.912 58.200 0.019 0.000 1.047 164 S CB 0.936 64.143 63.200 0.011 0.000 0.859 164 S HN 0.769 nan 8.310 nan 0.000 0.514 165 D N 2.209 122.636 120.400 0.045 0.000 2.133 165 D HA -0.195 4.445 4.640 -0.001 0.000 0.195 165 D C 2.168 178.502 176.300 0.057 0.000 0.997 165 D CA 2.184 56.222 54.000 0.062 0.000 0.840 165 D CB -0.361 40.470 40.800 0.053 0.000 0.947 165 D HN 0.714 nan 8.370 nan 0.000 0.452 166 S N -0.607 115.116 115.700 0.039 0.000 2.368 166 S HA -0.219 4.250 4.470 -0.001 0.000 0.225 166 S C 2.174 176.795 174.600 0.035 0.000 1.030 166 S CA 1.683 59.904 58.200 0.035 0.000 0.999 166 S CB -0.963 62.250 63.200 0.023 0.000 0.844 166 S HN 0.371 nan 8.310 nan 0.000 0.459 167 S N 0.720 116.439 115.700 0.031 0.000 2.383 167 S HA -0.120 4.349 4.470 -0.001 0.000 0.227 167 S C 2.146 176.769 174.600 0.038 0.000 1.026 167 S CA 0.795 59.009 58.200 0.024 0.000 0.981 167 S CB -1.406 61.804 63.200 0.016 0.000 0.818 167 S HN 0.692 nan 8.310 nan 0.000 0.472 168 c N 2.255 120.896 118.600 0.068 0.000 2.432 168 c HA 0.042 4.612 4.570 -0.001 0.000 0.277 168 c C 2.727 176.903 174.090 0.143 0.000 1.249 168 c CA 1.199 57.596 56.329 0.113 0.000 1.725 168 c CB -1.207 41.376 42.510 0.121 0.000 2.028 168 c HN 0.654 nan 8.230 nan 0.000 0.477 169 K N 0.477 120.945 120.400 0.112 0.000 2.097 169 K HA -0.094 4.226 4.320 -0.001 0.000 0.206 169 K C 2.219 178.872 176.600 0.088 0.000 1.049 169 K CA 1.740 58.097 56.287 0.117 0.000 0.933 169 K CB -0.225 32.328 32.500 0.088 0.000 0.717 169 K HN 0.443 nan 8.250 nan 0.000 0.442 170 S N 0.881 116.610 115.700 0.048 0.000 2.383 170 S HA -0.112 4.357 4.470 -0.001 0.000 0.227 170 S C 2.091 176.678 174.600 -0.023 0.000 1.026 170 S CA 1.135 59.345 58.200 0.016 0.000 0.981 170 S CB -0.129 63.074 63.200 0.005 0.000 0.818 170 S HN 0.428 nan 8.310 nan 0.000 0.472 171 A N 0.024 122.806 122.820 -0.063 0.000 1.969 171 A HA 0.032 4.352 4.320 -0.001 0.000 0.218 171 A C 0.394 177.743 177.584 -0.391 0.000 1.169 171 A CA 1.006 52.888 52.037 -0.259 0.000 0.635 171 A CB -0.283 18.508 19.000 -0.348 0.000 0.810 171 A HN 0.531 nan 8.150 nan 0.000 0.445 172 Y N -0.565 119.772 120.300 0.060 0.000 2.584 172 Y HA 0.337 4.886 4.550 -0.002 0.000 0.358 172 Y C -2.734 173.232 175.900 0.110 0.000 1.028 172 Y CA -3.357 54.813 58.100 0.117 0.000 1.148 172 Y CB 0.366 38.939 38.460 0.189 0.000 1.126 172 Y HN 0.087 nan 8.280 nan 0.000 0.658 173 P HA 0.079 nan 4.420 nan 0.000 0.262 173 P C 1.053 178.429 177.300 0.126 0.000 1.182 173 P CA 1.510 64.682 63.100 0.119 0.000 0.761 173 P CB 0.782 32.525 31.700 0.071 0.000 0.795 174 G N 2.926 111.788 108.800 0.102 0.000 2.162 174 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.260 174 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.260 174 G C 0.651 175.599 174.900 0.081 0.000 0.976 174 G CA 0.398 45.543 45.100 0.075 0.000 0.655 174 G HN 0.581 nan 8.290 nan 0.000 0.533 175 Q N -1.060 118.826 119.800 0.144 0.000 2.245 175 Q HA 0.364 4.703 4.340 -0.001 0.000 0.250 175 Q C 0.580 176.713 176.000 0.222 0.000 0.830 175 Q CA -0.161 55.733 55.803 0.153 0.000 0.950 175 Q CB 1.139 30.020 28.738 0.238 0.000 1.124 175 Q HN 0.481 nan 8.270 nan 0.000 0.502 176 I N 2.710 123.409 120.570 0.214 0.000 2.304 176 I HA 0.168 4.338 4.170 -0.001 0.000 0.291 176 I C 0.793 176.991 176.117 0.136 0.000 1.018 176 I CA 0.027 61.445 61.300 0.198 0.000 1.260 176 I CB 0.642 38.744 38.000 0.171 0.000 1.390 176 I HN 0.078 nan 8.210 nan 0.000 0.475 177 T N 1.590 116.222 114.554 0.131 0.000 2.897 177 T HA 0.221 4.570 4.350 -0.001 0.000 0.278 177 T C 1.267 176.023 174.700 0.094 0.000 0.981 177 T CA -0.182 61.974 62.100 0.093 0.000 0.973 177 T CB 1.179 70.093 68.868 0.077 0.000 1.092 177 T HN 0.581 nan 8.240 nan 0.000 0.543 178 S N 0.198 115.938 115.700 0.067 0.000 2.547 178 S HA -0.052 4.417 4.470 -0.001 0.000 0.235 178 S C 0.968 175.611 174.600 0.073 0.000 0.980 178 S CA 0.190 58.426 58.200 0.059 0.000 0.941 178 S CB -0.647 62.568 63.200 0.025 0.000 0.763 178 S HN 0.709 nan 8.310 nan 0.000 0.532 179 N N 0.837 119.596 118.700 0.099 0.000 2.251 179 N HA 0.377 5.116 4.740 -0.001 0.000 0.217 179 N C -0.501 175.133 175.510 0.207 0.000 1.124 179 N CA 0.224 53.365 53.050 0.151 0.000 0.843 179 N CB 0.328 38.922 38.487 0.178 0.000 1.024 179 N HN 0.526 nan 8.380 nan 0.000 0.501 180 M N 0.321 120.030 119.600 0.182 0.000 2.501 180 M HA 0.463 4.943 4.480 -0.001 0.000 0.293 180 M C -1.248 175.180 176.300 0.213 0.000 1.192 180 M CA -1.020 54.366 55.300 0.143 0.000 0.886 180 M CB 2.567 35.235 32.600 0.113 0.000 1.710 180 M HN -0.041 nan 8.290 nan 0.000 0.457 181 F N -0.996 118.998 119.950 0.074 0.000 2.613 181 F HA 0.888 5.414 4.527 -0.002 0.000 0.314 181 F C -1.204 174.642 175.800 0.075 0.000 1.075 181 F CA -1.068 56.969 58.000 0.063 0.000 0.945 181 F CB 0.745 39.780 39.000 0.060 0.000 1.310 181 F HN 0.521 nan 8.300 nan 0.000 0.467 182 c N 0.949 119.705 118.600 0.259 0.000 2.352 182 c HA 0.967 5.536 4.570 -0.001 0.000 0.387 182 c C 1.057 175.347 174.090 0.332 0.000 1.294 182 c CA 0.663 57.099 56.329 0.178 0.000 2.137 182 c CB 0.522 43.103 42.510 0.118 0.000 2.146 182 c HN 1.507 nan 8.230 nan 0.000 0.559 183 G N 0.102 108.835 108.800 -0.111 0.000 2.481 183 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.230 183 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.230 183 G C -1.446 173.144 174.900 -0.517 0.000 1.210 183 G CA -0.117 44.874 45.100 -0.182 0.000 0.936 183 G HN 0.703 nan 8.290 nan 0.000 0.583 184 Y N 0.042 120.376 120.300 0.057 0.000 2.332 184 Y HA 0.559 5.108 4.550 -0.000 0.000 0.325 184 Y C 1.274 177.190 175.900 0.027 0.000 1.054 184 Y CA -0.772 57.351 58.100 0.037 0.000 1.119 184 Y CB 1.557 40.037 38.460 0.033 0.000 1.168 184 Y HN 0.450 nan 8.280 nan 0.000 0.439 185 L N 1.952 123.245 121.223 0.117 0.000 2.265 185 L HA -0.158 4.182 4.340 -0.001 0.000 0.215 185 L C 2.294 179.206 176.870 0.070 0.000 1.117 185 L CA 1.217 56.096 54.840 0.066 0.000 0.782 185 L CB -0.093 41.984 42.059 0.031 0.000 0.914 185 L HN 0.730 nan 8.230 nan 0.000 0.441 186 E N 0.605 120.866 120.200 0.102 0.000 2.008 186 E HA -0.154 4.195 4.350 -0.001 0.000 0.191 186 E C 1.716 178.347 176.600 0.053 0.000 0.986 186 E CA 1.474 57.914 56.400 0.066 0.000 0.807 186 E CB -0.366 29.370 29.700 0.060 0.000 0.766 186 E HN 0.315 nan 8.360 nan 0.000 0.450 187 G N 1.061 109.875 108.800 0.024 0.000 2.253 187 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.209 187 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.209 187 G C 0.211 175.105 174.900 -0.010 0.000 0.997 187 G CA 0.149 45.246 45.100 -0.006 0.000 0.640 187 G HN 0.266 nan 8.290 nan 0.000 0.496 188 K N 0.616 121.031 120.400 0.024 0.000 2.578 188 K HA 0.593 4.913 4.320 -0.001 0.000 0.250 188 K C -1.764 174.937 176.600 0.168 0.000 0.955 188 K CA -0.708 55.610 56.287 0.052 0.000 0.825 188 K CB 2.259 34.711 32.500 -0.081 0.000 1.151 188 K HN 0.159 nan 8.250 nan 0.000 0.432 189 D N 0.402 120.881 120.400 0.131 0.000 2.755 189 D HA 0.117 4.756 4.640 -0.001 0.000 0.277 189 D C -0.872 175.500 176.300 0.119 0.000 1.261 189 D CA -0.290 53.799 54.000 0.149 0.000 0.759 189 D CB 1.527 42.395 40.800 0.114 0.000 1.279 189 D HN 0.390 nan 8.370 nan 0.000 0.420 190 S N -0.326 115.462 115.700 0.146 0.000 2.655 190 S HA 0.736 5.205 4.470 -0.001 0.000 0.265 190 S C 0.161 174.807 174.600 0.077 0.000 1.240 190 S CA -0.386 57.884 58.200 0.117 0.000 0.986 190 S CB 1.336 64.643 63.200 0.179 0.000 0.985 190 S HN 0.720 nan 8.310 nan 0.000 0.562 191 C N -0.495 118.855 119.300 0.082 0.000 3.293 191 C HA 0.517 4.976 4.460 -0.001 0.000 0.362 191 C C -1.355 173.715 174.990 0.133 0.000 1.539 191 C CA -0.524 58.542 59.018 0.079 0.000 1.201 191 C CB 0.787 28.552 27.740 0.041 0.000 1.770 191 C HN 1.019 nan 8.230 nan 0.000 0.440 192 Q N 0.774 120.664 119.800 0.150 0.000 2.304 192 Q HA 0.396 4.736 4.340 -0.001 0.000 0.315 192 Q C 1.074 177.277 176.000 0.338 0.000 1.075 192 Q CA 2.220 58.163 55.803 0.232 0.000 0.988 192 Q CB 0.038 28.921 28.738 0.242 0.000 1.146 192 Q HN 1.587 nan 8.270 nan 0.000 0.383 193 G N 2.492 111.502 108.800 0.350 0.000 2.241 193 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.244 193 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.244 193 G C 0.531 175.688 174.900 0.427 0.000 0.998 193 G CA 0.225 45.586 45.100 0.436 0.000 0.621 193 G HN 0.646 nan 8.290 nan 0.000 0.519 194 D N 1.009 121.587 120.400 0.297 0.000 2.333 194 D HA 0.165 4.805 4.640 -0.001 0.000 0.208 194 D C 1.405 177.826 176.300 0.202 0.000 0.984 194 D CA 0.760 54.901 54.000 0.234 0.000 0.873 194 D CB -0.015 40.883 40.800 0.164 0.000 0.935 194 D HN 0.369 nan 8.370 nan 0.000 0.521 195 S N -0.301 115.524 115.700 0.208 0.000 2.642 195 S HA 0.209 4.679 4.470 -0.001 0.000 0.308 195 S C 1.583 176.216 174.600 0.056 0.000 1.255 195 S CA 0.953 59.264 58.200 0.185 0.000 1.057 195 S CB 0.610 63.981 63.200 0.284 0.000 0.785 195 S HN 0.509 nan 8.310 nan 0.000 0.500 196 G N 2.295 111.114 108.800 0.030 0.000 2.253 196 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.251 196 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.251 196 G C 0.433 175.374 174.900 0.069 0.000 0.998 196 G CA 0.063 45.160 45.100 -0.005 0.000 0.621 196 G HN 1.135 nan 8.290 nan 0.000 0.524 197 G N 0.623 109.491 108.800 0.114 0.000 2.588 197 G HA2 0.653 4.613 3.960 -0.001 0.000 0.281 197 G HA3 0.653 4.613 3.960 -0.001 0.000 0.281 197 G C -2.181 172.807 174.900 0.147 0.000 1.236 197 G CA -0.410 44.771 45.100 0.135 0.000 0.969 197 G HN 0.330 nan 8.290 nan 0.000 0.504 198 P HA 0.350 nan 4.420 nan 0.000 0.282 198 P C -0.849 176.517 177.300 0.110 0.000 1.249 198 P CA -0.433 62.763 63.100 0.159 0.000 0.806 198 P CB 1.921 33.788 31.700 0.278 0.000 0.984 199 V N 3.278 123.233 119.914 0.068 0.000 2.376 199 V HA 0.249 4.369 4.120 -0.001 0.000 0.287 199 V C 0.204 176.309 176.094 0.019 0.000 1.015 199 V CA -0.644 61.656 62.300 0.000 0.000 0.834 199 V CB 1.761 33.528 31.823 -0.094 0.000 1.001 199 V HN 0.264 nan 8.190 nan 0.000 0.428 200 V N 4.053 123.973 119.914 0.009 0.000 2.459 200 V HA 0.518 4.637 4.120 -0.001 0.000 0.295 200 V C -0.318 175.763 176.094 -0.021 0.000 1.029 200 V CA -0.310 61.968 62.300 -0.036 0.000 0.874 200 V CB 1.859 33.639 31.823 -0.072 0.000 0.985 200 V HN 0.989 nan 8.190 nan 0.000 0.438 201 c N 2.635 121.210 118.600 -0.042 0.000 2.397 201 c HA 0.514 5.083 4.570 -0.001 0.000 0.325 201 c C 0.869 174.935 174.090 -0.042 0.000 1.201 201 c CA -0.821 55.483 56.329 -0.042 0.000 1.377 201 c CB 0.521 42.989 42.510 -0.070 0.000 2.038 201 c HN 1.017 nan 8.230 nan 0.000 0.457 202 S N 1.345 117.029 115.700 -0.026 0.000 3.581 202 S HA -0.127 4.342 4.470 -0.001 0.000 0.354 202 S C 1.219 175.803 174.600 -0.027 0.000 1.059 202 S CA 1.713 59.900 58.200 -0.022 0.000 1.060 202 S CB -1.461 61.722 63.200 -0.029 0.000 0.908 202 S HN 2.445 nan 8.310 nan 0.000 0.475 203 G N -0.833 107.948 108.800 -0.031 0.000 2.143 203 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.249 203 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.249 203 G C -0.033 174.817 174.900 -0.084 0.000 0.981 203 G CA 0.795 45.867 45.100 -0.046 0.000 0.665 203 G HN 0.578 nan 8.290 nan 0.000 0.528 210 Q N 2.158 121.985 119.800 0.045 0.000 2.391 210 Q HA 0.499 4.839 4.340 -0.001 0.000 0.211 210 Q C 0.618 176.794 176.000 0.294 0.000 0.908 210 Q CA 0.845 56.703 55.803 0.092 0.000 0.920 210 Q CB 1.713 30.433 28.738 -0.030 0.000 1.056 210 Q HN 0.750 nan 8.270 nan 0.000 0.523 211 G N 0.168 109.141 108.800 0.288 0.000 2.672 211 G HA2 0.675 4.634 3.960 -0.001 0.000 0.292 211 G HA3 0.675 4.634 3.960 -0.001 0.000 0.292 211 G C -1.324 173.687 174.900 0.185 0.000 1.375 211 G CA -0.571 44.720 45.100 0.319 0.000 0.890 211 G HN 0.014 nan 8.290 nan 0.000 0.476 212 I N 0.709 121.387 120.570 0.182 0.000 2.466 212 I HA 0.250 4.419 4.170 -0.001 0.000 0.289 212 I C 0.024 176.281 176.117 0.233 0.000 1.026 212 I CA -1.078 60.323 61.300 0.169 0.000 1.078 212 I CB 2.376 40.439 38.000 0.105 0.000 1.249 212 I HN 0.138 nan 8.210 nan 0.000 0.429 213 V N 5.160 125.230 119.914 0.260 0.000 2.475 213 V HA -0.048 4.071 4.120 -0.001 0.000 0.292 213 V C 0.869 177.023 176.094 0.100 0.000 1.003 213 V CA 0.806 63.217 62.300 0.186 0.000 1.120 213 V CB 0.619 32.566 31.823 0.207 0.000 0.937 213 V HN 0.983 nan 8.190 nan 0.000 0.476 214 S N 5.217 120.877 115.700 -0.067 0.000 3.142 214 S HA 0.353 4.823 4.470 -0.001 0.000 0.223 214 S C -0.011 174.676 174.600 0.144 0.000 0.939 214 S CA 0.065 58.348 58.200 0.139 0.000 0.826 214 S CB 0.544 63.819 63.200 0.124 0.000 0.823 214 S HN 0.884 nan 8.310 nan 0.000 0.612 215 W N -0.249 120.880 121.300 -0.284 0.000 2.937 215 W HA 0.617 5.277 4.660 -0.001 0.000 0.360 215 W C -0.558 175.780 176.519 -0.302 0.000 1.215 215 W CA -0.501 56.680 57.345 -0.273 0.000 1.183 215 W CB 0.311 29.606 29.460 -0.276 0.000 1.458 215 W HN 0.598 nan 8.180 nan 0.000 0.574 216 G N 0.236 109.072 108.800 0.060 0.000 2.368 216 G HA2 0.408 4.368 3.960 -0.001 0.000 0.293 216 G HA3 0.408 4.368 3.960 -0.001 0.000 0.293 216 G C -1.885 173.149 174.900 0.223 0.000 1.467 216 G CA -0.203 44.860 45.100 -0.062 0.000 0.804 216 G HN 0.693 nan 8.290 nan 0.000 0.535 220 A N 0.021 122.876 122.820 0.059 0.000 2.557 220 A HA -0.155 4.164 4.320 -0.001 0.000 0.334 220 A C 0.883 178.496 177.584 0.048 0.000 1.512 220 A CA 2.171 54.243 52.037 0.059 0.000 1.099 220 A CB -1.232 17.794 19.000 0.043 0.000 0.893 220 A HN 0.547 nan 8.150 nan 0.000 0.415 221 Q N -0.196 119.633 119.800 0.049 0.000 2.259 221 Q HA 0.301 4.640 4.340 -0.001 0.000 0.246 221 Q C 0.378 176.394 176.000 0.027 0.000 0.920 221 Q CA -0.420 55.403 55.803 0.034 0.000 0.895 221 Q CB 0.820 29.579 28.738 0.035 0.000 1.220 221 Q HN 0.577 nan 8.270 nan 0.000 0.439 222 K N 1.545 121.955 120.400 0.016 0.000 2.484 222 K HA -0.125 4.195 4.320 -0.001 0.000 0.280 222 K C -0.298 176.292 176.600 -0.016 0.000 1.013 222 K CA 0.650 56.943 56.287 0.009 0.000 1.029 222 K CB 0.002 32.505 32.500 0.005 0.000 0.902 222 K HN 0.667 nan 8.250 nan 0.000 0.481 223 N N 1.777 120.463 118.700 -0.023 0.000 2.753 223 N HA -0.163 4.576 4.740 -0.001 0.000 0.251 223 N C -1.256 174.160 175.510 -0.157 0.000 1.097 223 N CA 0.809 53.816 53.050 -0.072 0.000 0.786 223 N CB -0.290 38.154 38.487 -0.072 0.000 1.137 223 N HN 0.497 nan 8.380 nan 0.000 0.566 224 K N -0.128 120.209 120.400 -0.105 0.000 2.842 224 K HA 0.276 4.595 4.320 -0.001 0.000 0.176 224 K C -2.549 174.082 176.600 0.053 0.000 1.080 224 K CA -1.196 55.011 56.287 -0.134 0.000 0.954 224 K CB 1.433 33.911 32.500 -0.037 0.000 1.203 224 K HN 0.139 nan 8.250 nan 0.000 0.611 225 P HA 0.059 nan 4.420 nan 0.000 0.275 225 P C 0.446 177.790 177.300 0.074 0.000 1.266 225 P CA -0.172 62.989 63.100 0.103 0.000 0.793 225 P CB 0.758 32.511 31.700 0.087 0.000 1.074 226 G N -0.517 108.294 108.800 0.019 0.000 2.491 226 G HA2 0.404 4.364 3.960 -0.001 0.000 0.242 226 G HA3 0.404 4.364 3.960 -0.001 0.000 0.242 226 G C -0.552 174.028 174.900 -0.533 0.000 1.266 226 G CA -0.333 44.612 45.100 -0.258 0.000 0.844 226 G HN 0.332 nan 8.290 nan 0.000 0.571 227 V N 1.993 121.266 119.914 -1.069 0.000 2.495 227 V HA 0.495 4.615 4.120 -0.001 0.000 0.298 227 V C -1.005 174.342 176.094 -1.245 0.000 1.031 227 V CA -0.698 60.905 62.300 -1.162 0.000 0.871 227 V CB 1.108 31.806 31.823 -1.875 0.000 0.988 227 V HN 0.645 nan 8.190 nan 0.000 0.432 228 Y N 0.634 120.538 120.300 -0.660 0.000 2.477 228 Y HA 0.484 5.033 4.550 -0.001 0.000 0.347 228 Y C 0.741 176.352 175.900 -0.480 0.000 0.981 228 Y CA -0.836 56.886 58.100 -0.631 0.000 1.033 228 Y CB 2.023 39.847 38.460 -1.061 0.000 1.245 228 Y HN 0.572 nan 8.280 nan 0.000 0.455 229 T N 2.709 117.235 114.554 -0.047 0.000 2.888 229 T HA 0.050 4.399 4.350 -0.001 0.000 0.301 229 T C 0.064 174.895 174.700 0.219 0.000 1.001 229 T CA -0.413 61.737 62.100 0.083 0.000 1.147 229 T CB 0.199 69.102 68.868 0.058 0.000 0.931 229 T HN 0.402 nan 8.240 nan 0.000 0.541 230 K N 3.811 124.430 120.400 0.366 0.000 2.183 230 K HA 0.236 4.555 4.320 -0.001 0.000 0.272 230 K C 1.008 177.865 176.600 0.427 0.000 1.113 230 K CA -0.336 56.244 56.287 0.489 0.000 0.949 230 K CB -0.132 32.608 32.500 0.401 0.000 1.365 230 K HN 0.389 nan 8.250 nan 0.000 0.420 231 V N 3.215 123.364 119.914 0.391 0.000 2.469 231 V HA -0.359 3.760 4.120 -0.001 0.000 0.251 231 V C 2.346 178.611 176.094 0.285 0.000 1.064 231 V CA 1.947 64.468 62.300 0.368 0.000 1.066 231 V CB -0.964 31.004 31.823 0.242 0.000 0.667 231 V HN 1.011 nan 8.190 nan 0.000 0.461 232 c N 0.611 119.308 118.600 0.162 0.000 2.410 232 c HA -0.127 4.443 4.570 -0.001 0.000 0.281 232 c C 2.294 176.398 174.090 0.023 0.000 1.318 232 c CA 0.779 57.153 56.329 0.075 0.000 1.776 232 c CB -1.717 40.807 42.510 0.023 0.000 1.942 232 c HN 0.589 nan 8.230 nan 0.000 0.508 233 N N 0.183 118.850 118.700 -0.056 0.000 2.512 233 N HA 0.004 4.743 4.740 -0.001 0.000 0.183 233 N C 0.761 176.015 175.510 -0.426 0.000 1.073 233 N CA 1.095 53.961 53.050 -0.305 0.000 0.911 233 N CB -0.411 37.752 38.487 -0.541 0.000 0.964 233 N HN 0.767 nan 8.380 nan 0.000 0.447 234 Y N -1.173 119.206 120.300 0.132 0.000 2.481 234 Y HA 0.266 4.815 4.550 -0.001 0.000 0.247 234 Y C 1.816 177.872 175.900 0.260 0.000 1.151 234 Y CA -0.302 57.941 58.100 0.239 0.000 1.238 234 Y CB 0.190 38.815 38.460 0.275 0.000 1.179 234 Y HN -0.205 nan 8.280 nan 0.000 0.524 235 V N -0.776 119.275 119.914 0.228 0.000 2.343 235 V HA -0.286 3.833 4.120 -0.001 0.000 0.247 235 V C 2.094 178.257 176.094 0.115 0.000 1.051 235 V CA 2.452 64.840 62.300 0.147 0.000 1.036 235 V CB -0.630 31.240 31.823 0.079 0.000 0.654 235 V HN 0.353 nan 8.190 nan 0.000 0.451 236 S N -1.412 114.361 115.700 0.122 0.000 2.368 236 S HA -0.241 4.228 4.470 -0.001 0.000 0.224 236 S C 1.502 176.181 174.600 0.132 0.000 1.029 236 S CA 1.710 59.966 58.200 0.094 0.000 0.988 236 S CB -0.466 62.784 63.200 0.083 0.000 0.838 236 S HN 0.801 nan 8.310 nan 0.000 0.462 237 W N 2.371 123.707 121.300 0.060 0.000 2.358 237 W HA -0.054 4.607 4.660 0.002 0.000 0.303 237 W C 1.627 178.150 176.519 0.007 0.000 1.208 237 W CA 0.956 58.339 57.345 0.063 0.000 1.274 237 W CB -0.509 29.063 29.460 0.187 0.000 1.138 237 W HN 0.188 nan 8.180 nan 0.000 0.515 238 I N 0.902 121.423 120.570 -0.083 0.000 2.179 238 I HA -0.345 3.824 4.170 -0.001 0.000 0.242 238 I C 2.459 178.317 176.117 -0.431 0.000 1.088 238 I CA 1.802 62.855 61.300 -0.412 0.000 1.357 238 I CB -0.620 37.312 38.000 -0.113 0.000 1.051 238 I HN -0.068 nan 8.210 nan 0.000 0.409 239 K N 0.512 120.775 120.400 -0.228 0.000 2.057 239 K HA -0.256 4.064 4.320 -0.001 0.000 0.207 239 K C 2.135 178.588 176.600 -0.245 0.000 1.049 239 K CA 1.874 58.034 56.287 -0.213 0.000 0.931 239 K CB -0.236 32.200 32.500 -0.107 0.000 0.714 239 K HN 0.401 nan 8.250 nan 0.000 0.440 240 Q N 0.497 120.170 119.800 -0.212 0.000 2.119 240 Q HA -0.074 4.265 4.340 -0.001 0.000 0.201 240 Q C 1.714 177.547 176.000 -0.278 0.000 0.972 240 Q CA 2.009 57.702 55.803 -0.182 0.000 0.847 240 Q CB -0.706 27.976 28.738 -0.093 0.000 0.903 240 Q HN 0.011 nan 8.270 nan 0.000 0.433 241 T N 1.080 115.347 114.554 -0.479 0.000 2.777 241 T HA 0.004 4.353 4.350 -0.001 0.000 0.266 241 T C 1.762 176.117 174.700 -0.575 0.000 1.040 241 T CA 1.372 63.136 62.100 -0.560 0.000 1.141 241 T CB -0.248 68.055 68.868 -0.942 0.000 0.868 241 T HN 0.261 nan 8.240 nan 0.000 0.444 242 I N 1.360 121.477 120.570 -0.754 0.000 2.286 242 I HA -0.171 3.999 4.170 -0.001 0.000 0.248 242 I C 2.832 178.756 176.117 -0.322 0.000 1.115 242 I CA 1.009 61.809 61.300 -0.835 0.000 1.392 242 I CB -0.403 37.060 38.000 -0.894 0.000 1.065 242 I HN 0.191 nan 8.210 nan 0.000 0.418 243 A N -0.707 121.969 122.820 -0.239 0.000 2.070 243 A HA -0.114 4.206 4.320 -0.001 0.000 0.220 243 A C 2.195 179.743 177.584 -0.061 0.000 1.159 243 A CA 1.735 53.704 52.037 -0.113 0.000 0.656 243 A CB -0.260 18.680 19.000 -0.100 0.000 0.800 243 A HN 0.375 nan 8.150 nan 0.000 0.453 244 S N -0.488 115.168 115.700 -0.073 0.000 2.650 244 S HA 0.231 4.701 4.470 -0.001 0.000 0.240 244 S C 0.177 174.792 174.600 0.024 0.000 1.007 244 S CA -0.609 57.577 58.200 -0.023 0.000 0.984 244 S CB 0.003 63.182 63.200 -0.034 0.000 0.910 244 S HN 0.579 nan 8.310 nan 0.000 0.509 245 N N 0.000 118.747 118.700 0.078 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.178 53.050 0.213 0.000 0.885 245 N CB 0.000 38.666 38.487 0.298 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667