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 2c57_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKILVIQGPN LNMLGHRXXX XXGMVTLDQI HEIMQTFVKQ GNLDVELEFF DATA SEQUENCE QTNFEGEIID KIQESVGSDY EGIIINPGAF SHTSIAIADA IMLAGKPVIE DATA SEQUENCE VHLTNIQARE EFRKNSYTGA ACGGVIMGFG PLGYNMALMA MVNILAEMKA DATA SEQUENCE FQEAQKNN 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 0.000 176.262 176.300 -0.064 0.000 1.140 1 M CA 0.000 55.273 55.300 -0.046 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.019 0.000 1.302 2 K N 4.861 125.194 120.400 -0.111 0.000 2.211 2 K HA 0.808 5.128 4.320 -0.001 0.000 0.275 2 K C -1.110 175.435 176.600 -0.092 0.000 1.024 2 K CA -0.399 55.787 56.287 -0.168 0.000 0.887 2 K CB 1.132 33.427 32.500 -0.341 0.000 1.084 2 K HN 0.587 nan 8.250 nan 0.000 0.463 3 I N 2.958 123.516 120.570 -0.020 0.000 2.433 3 I HA 0.363 4.533 4.170 -0.001 0.000 0.292 3 I C -0.673 175.524 176.117 0.133 0.000 1.001 3 I CA -1.232 60.119 61.300 0.084 0.000 1.119 3 I CB 1.483 39.508 38.000 0.043 0.000 1.289 3 I HN 0.600 nan 8.210 nan 0.000 0.438 4 L N 8.130 129.476 121.223 0.205 0.000 2.275 4 L HA 0.470 4.810 4.340 -0.001 0.000 0.288 4 L C -0.460 176.433 176.870 0.038 0.000 1.046 4 L CA -0.301 54.589 54.840 0.082 0.000 0.805 4 L CB 1.412 43.389 42.059 -0.137 0.000 1.193 4 L HN 0.292 nan 8.230 nan 0.000 0.426 5 V N 6.544 126.474 119.914 0.026 0.000 2.347 5 V HA 0.478 4.597 4.120 -0.001 0.000 0.280 5 V C 0.129 176.339 176.094 0.193 0.000 1.021 5 V CA -0.527 61.851 62.300 0.129 0.000 0.847 5 V CB 1.101 33.037 31.823 0.190 0.000 0.990 5 V HN 0.574 nan 8.190 nan 0.000 0.444 6 I N 4.907 125.606 120.570 0.215 0.000 2.382 6 I HA 0.385 4.555 4.170 -0.001 0.000 0.285 6 I C -0.373 175.893 176.117 0.248 0.000 1.007 6 I CA -0.471 60.990 61.300 0.269 0.000 1.142 6 I CB 1.633 39.777 38.000 0.240 0.000 1.289 6 I HN 0.551 nan 8.210 nan 0.000 0.453 7 Q N 5.171 125.106 119.800 0.226 0.000 2.278 7 Q HA 0.441 4.781 4.340 -0.001 0.000 0.257 7 Q C 0.303 176.358 176.000 0.093 0.000 0.928 7 Q CA -0.350 55.551 55.803 0.164 0.000 0.932 7 Q CB 2.441 31.265 28.738 0.142 0.000 1.221 7 Q HN 0.807 nan 8.270 nan 0.000 0.434 8 G N 3.047 111.893 108.800 0.077 0.000 2.510 8 G HA2 0.405 4.365 3.960 -0.001 0.000 0.280 8 G HA3 0.405 4.365 3.960 -0.001 0.000 0.280 8 G C -2.321 172.522 174.900 -0.095 0.000 1.386 8 G CA -1.055 44.053 45.100 0.013 0.000 1.047 8 G HN 0.377 nan 8.290 nan 0.000 0.527 9 P HA -0.029 nan 4.420 nan 0.000 0.268 9 P C 0.048 177.241 177.300 -0.178 0.000 1.208 9 P CA 0.139 63.069 63.100 -0.283 0.000 0.777 9 P CB 0.579 31.921 31.700 -0.598 0.000 0.875 10 N N -0.415 118.210 118.700 -0.124 0.000 2.909 10 N HA -0.220 4.520 4.740 -0.001 0.000 0.230 10 N C 1.375 176.851 175.510 -0.057 0.000 0.869 10 N CA 1.298 54.300 53.050 -0.080 0.000 1.071 10 N CB -1.704 36.737 38.487 -0.076 0.000 1.040 10 N HN 0.453 nan 8.380 nan 0.000 0.620 11 L N 1.596 122.788 121.223 -0.053 0.000 2.189 11 L HA -0.184 4.156 4.340 -0.001 0.000 0.214 11 L C 2.119 178.954 176.870 -0.058 0.000 1.097 11 L CA 1.782 56.602 54.840 -0.033 0.000 0.764 11 L CB -0.523 41.534 42.059 -0.004 0.000 0.900 11 L HN 0.424 nan 8.230 nan 0.000 0.436 12 N N -0.513 118.150 118.700 -0.061 0.000 2.459 12 N HA -0.173 4.567 4.740 -0.001 0.000 0.181 12 N C 1.403 176.876 175.510 -0.062 0.000 1.046 12 N CA 0.873 53.881 53.050 -0.069 0.000 0.904 12 N CB -0.164 38.290 38.487 -0.054 0.000 0.964 12 N HN 0.299 nan 8.380 nan 0.000 0.444 13 M N 0.863 120.433 119.600 -0.050 0.000 2.682 13 M HA 0.217 4.697 4.480 -0.001 0.000 0.235 13 M C 0.183 176.458 176.300 -0.042 0.000 1.114 13 M CA -0.143 55.132 55.300 -0.042 0.000 1.053 13 M CB -0.893 31.686 32.600 -0.035 0.000 1.599 13 M HN 0.070 nan 8.290 nan 0.000 0.520 14 L N 0.248 121.439 121.223 -0.053 0.000 2.462 14 L HA 0.304 4.643 4.340 -0.001 0.000 0.272 14 L C 1.389 178.230 176.870 -0.048 0.000 1.166 14 L CA 0.296 55.107 54.840 -0.048 0.000 0.880 14 L CB 0.110 42.132 42.059 -0.062 0.000 1.142 14 L HN 0.613 nan 8.230 nan 0.000 0.473 15 G N 0.380 109.159 108.800 -0.035 0.000 2.391 15 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.204 15 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.204 15 G C 0.636 175.521 174.900 -0.024 0.000 1.012 15 G CA 0.602 45.684 45.100 -0.031 0.000 0.651 15 G HN 0.794 nan 8.290 nan 0.000 0.494 16 H N -0.151 118.905 119.070 -0.024 0.000 2.439 16 H HA 0.771 5.327 4.556 -0.001 0.000 0.299 16 H C 2.040 177.358 175.328 -0.017 0.000 1.033 16 H CA 2.000 58.037 56.048 -0.019 0.000 1.348 16 H CB -0.626 29.126 29.762 -0.018 0.000 1.449 16 H HN 1.251 nan 8.280 nan 0.000 0.544 24 M N 0.753 120.348 119.600 -0.009 0.000 3.763 24 M HA 0.606 5.086 4.480 -0.001 0.000 0.183 24 M C -0.207 176.081 176.300 -0.020 0.000 1.544 24 M CA -0.099 55.193 55.300 -0.014 0.000 1.722 24 M CB -1.209 31.384 32.600 -0.012 0.000 1.155 24 M HN 0.845 nan 8.290 nan 0.000 0.528 25 V N 1.137 121.036 119.914 -0.025 0.000 2.656 25 V HA 0.673 4.793 4.120 -0.001 0.000 0.307 25 V C 0.604 176.661 176.094 -0.061 0.000 1.051 25 V CA -0.530 61.747 62.300 -0.038 0.000 0.893 25 V CB 2.139 33.943 31.823 -0.032 0.000 0.999 25 V HN 0.833 nan 8.190 nan 0.000 0.426 26 T N 1.286 115.791 114.554 -0.082 0.000 2.874 26 T HA 0.425 4.775 4.350 -0.001 0.000 0.281 26 T C 0.904 175.492 174.700 -0.186 0.000 0.994 26 T CA -0.414 61.618 62.100 -0.113 0.000 1.015 26 T CB 1.329 70.133 68.868 -0.106 0.000 1.028 26 T HN 0.405 nan 8.240 nan 0.000 0.523 27 L N 0.620 121.704 121.223 -0.232 0.000 2.093 27 L HA 0.020 4.359 4.340 -0.001 0.000 0.208 27 L C 1.925 178.434 176.870 -0.601 0.000 1.085 27 L CA 1.862 56.453 54.840 -0.415 0.000 0.755 27 L CB -1.090 40.751 42.059 -0.363 0.000 0.904 27 L HN 0.698 nan 8.230 nan 0.000 0.435 28 D N -0.467 119.712 120.400 -0.368 0.000 2.133 28 D HA -0.261 4.379 4.640 -0.001 0.000 0.195 28 D C 2.173 178.318 176.300 -0.258 0.000 0.997 28 D CA 1.571 55.401 54.000 -0.282 0.000 0.840 28 D CB -0.132 40.584 40.800 -0.140 0.000 0.947 28 D HN 0.528 nan 8.370 nan 0.000 0.452 29 Q N -0.278 119.398 119.800 -0.208 0.000 2.167 29 Q HA -0.049 4.291 4.340 -0.001 0.000 0.202 29 Q C 2.422 178.316 176.000 -0.176 0.000 0.970 29 Q CA 0.593 56.308 55.803 -0.147 0.000 0.855 29 Q CB 0.027 28.704 28.738 -0.101 0.000 0.911 29 Q HN 0.355 nan 8.270 nan 0.000 0.438 30 I N -0.420 119.978 120.570 -0.286 0.000 2.252 30 I HA -0.296 3.874 4.170 -0.001 0.000 0.245 30 I C 1.884 177.843 176.117 -0.264 0.000 1.102 30 I CA 1.385 62.508 61.300 -0.295 0.000 1.385 30 I CB -0.249 37.483 38.000 -0.446 0.000 1.064 30 I HN 0.296 nan 8.210 nan 0.000 0.414 31 H N 0.533 119.338 119.070 -0.441 0.000 2.326 31 H HA -0.159 4.397 4.556 -0.000 0.000 0.301 31 H C 2.175 177.289 175.328 -0.357 0.000 1.081 31 H CA 1.354 56.985 56.048 -0.696 0.000 1.334 31 H CB 0.016 28.913 29.762 -1.442 0.000 1.385 31 H HN 0.463 nan 8.280 nan 0.000 0.504 32 E N 1.008 121.140 120.200 -0.114 0.000 2.204 32 E HA -0.150 4.200 4.350 -0.001 0.000 0.195 32 E C 1.996 178.618 176.600 0.037 0.000 0.990 32 E CA 0.916 57.310 56.400 -0.009 0.000 0.821 32 E CB -0.201 29.491 29.700 -0.014 0.000 0.750 32 E HN 0.522 nan 8.360 nan 0.000 0.477 33 I N 1.292 121.869 120.570 0.012 0.000 2.127 33 I HA -0.321 3.849 4.170 -0.001 0.000 0.241 33 I C 2.777 178.970 176.117 0.126 0.000 1.075 33 I CA 1.489 62.823 61.300 0.057 0.000 1.334 33 I CB -0.268 37.749 38.000 0.029 0.000 1.040 33 I HN 0.166 nan 8.210 nan 0.000 0.405 34 M N -0.389 119.287 119.600 0.126 0.000 2.110 34 M HA -0.349 4.131 4.480 -0.001 0.000 0.257 34 M C 2.356 178.815 176.300 0.265 0.000 1.071 34 M CA 2.034 57.459 55.300 0.209 0.000 1.096 34 M CB -0.845 31.908 32.600 0.255 0.000 1.300 34 M HN 0.197 nan 8.290 nan 0.000 0.411 35 Q N 0.193 120.136 119.800 0.238 0.000 2.012 35 Q HA -0.181 4.159 4.340 -0.001 0.000 0.211 35 Q C 2.015 178.115 176.000 0.166 0.000 1.009 35 Q CA 3.023 58.947 55.803 0.202 0.000 0.866 35 Q CB -0.662 28.178 28.738 0.171 0.000 0.945 35 Q HN 0.513 nan 8.270 nan 0.000 0.414 36 T N 0.227 114.868 114.554 0.145 0.000 2.685 36 T HA -0.234 4.116 4.350 -0.001 0.000 0.268 36 T C 1.358 176.146 174.700 0.146 0.000 1.034 36 T CA 1.535 63.706 62.100 0.120 0.000 1.149 36 T CB -0.571 68.361 68.868 0.107 0.000 0.860 36 T HN 0.314 nan 8.240 nan 0.000 0.449 37 F N 1.679 121.660 119.950 0.051 0.000 2.102 37 F HA -0.152 4.375 4.527 -0.001 0.000 0.298 37 F C 2.220 178.046 175.800 0.043 0.000 1.105 37 F CA 0.951 58.979 58.000 0.047 0.000 1.239 37 F CB -0.463 38.572 39.000 0.058 0.000 0.991 37 F HN -0.046 nan 8.300 nan 0.000 0.474 38 V N 0.418 120.442 119.914 0.183 0.000 2.244 38 V HA -0.254 3.865 4.120 -0.001 0.000 0.244 38 V C 2.716 178.805 176.094 -0.008 0.000 1.042 38 V CA 2.713 65.051 62.300 0.062 0.000 1.006 38 V CB -1.834 30.064 31.823 0.124 0.000 0.641 38 V HN 0.373 nan 8.190 nan 0.000 0.446 39 K N -0.015 120.404 120.400 0.032 0.000 2.218 39 K HA -0.265 4.055 4.320 -0.001 0.000 0.205 39 K C 2.073 178.662 176.600 -0.018 0.000 1.046 39 K CA 2.060 58.356 56.287 0.016 0.000 0.933 39 K CB -0.591 31.933 32.500 0.040 0.000 0.728 39 K HN 0.592 nan 8.250 nan 0.000 0.454 40 Q N -0.445 119.327 119.800 -0.047 0.000 2.178 40 Q HA 0.058 4.398 4.340 -0.001 0.000 0.195 40 Q C 2.403 178.312 176.000 -0.151 0.000 0.960 40 Q CA 1.623 57.376 55.803 -0.084 0.000 0.843 40 Q CB -0.569 28.125 28.738 -0.074 0.000 0.927 40 Q HN 0.440 nan 8.270 nan 0.000 0.487 41 G N 1.746 110.381 108.800 -0.275 0.000 2.615 41 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.213 41 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.213 41 G C 0.684 175.484 174.900 -0.167 0.000 1.135 41 G CA 0.727 45.632 45.100 -0.324 0.000 0.772 41 G HN 0.595 nan 8.290 nan 0.000 0.542 42 N N -1.475 117.159 118.700 -0.109 0.000 2.693 42 N HA -0.155 4.585 4.740 -0.001 0.000 0.249 42 N C 0.013 175.494 175.510 -0.048 0.000 1.119 42 N CA 0.639 53.651 53.050 -0.063 0.000 0.717 42 N CB -1.371 37.084 38.487 -0.054 0.000 1.071 42 N HN 0.409 nan 8.380 nan 0.000 0.555 43 L N 0.451 121.645 121.223 -0.048 0.000 2.305 43 L HA 0.248 4.588 4.340 -0.001 0.000 0.281 43 L C 1.007 177.873 176.870 -0.006 0.000 1.085 43 L CA -0.516 54.311 54.840 -0.021 0.000 0.813 43 L CB 0.776 42.832 42.059 -0.005 0.000 1.157 43 L HN 0.013 nan 8.230 nan 0.000 0.436 44 D N 4.029 124.425 120.400 -0.006 0.000 2.398 44 D HA 0.136 4.776 4.640 -0.001 0.000 0.250 44 D C -1.041 175.255 176.300 -0.006 0.000 1.287 44 D CA 0.129 54.123 54.000 -0.009 0.000 0.992 44 D CB 0.484 41.276 40.800 -0.013 0.000 1.071 44 D HN 0.221 nan 8.370 nan 0.000 0.514 45 V N 3.894 123.805 119.914 -0.003 0.000 2.509 45 V HA 0.116 4.236 4.120 -0.001 0.000 0.289 45 V C -0.316 175.765 176.094 -0.022 0.000 1.026 45 V CA -0.943 61.355 62.300 -0.004 0.000 0.872 45 V CB 1.665 33.506 31.823 0.030 0.000 1.017 45 V HN 0.293 nan 8.190 nan 0.000 0.436 46 E N 4.327 124.493 120.200 -0.057 0.000 2.299 46 E HA 0.476 4.825 4.350 -0.001 0.000 0.272 46 E C -0.644 175.885 176.600 -0.118 0.000 1.043 46 E CA 0.245 56.592 56.400 -0.089 0.000 0.895 46 E CB 0.793 30.419 29.700 -0.122 0.000 1.011 46 E HN 0.525 nan 8.360 nan 0.000 0.432 47 L N 2.579 123.703 121.223 -0.165 0.000 2.331 47 L HA 0.507 4.847 4.340 -0.001 0.000 0.275 47 L C 0.134 176.693 176.870 -0.518 0.000 1.022 47 L CA -0.732 53.915 54.840 -0.322 0.000 0.812 47 L CB 1.631 43.448 42.059 -0.403 0.000 1.257 47 L HN 0.514 nan 8.230 nan 0.000 0.435 48 E N 1.760 121.642 120.200 -0.529 0.000 2.248 48 E HA 0.519 4.868 4.350 -0.001 0.000 0.267 48 E C -1.762 174.444 176.600 -0.656 0.000 0.877 48 E CA -0.634 55.466 56.400 -0.500 0.000 0.759 48 E CB 1.566 31.235 29.700 -0.051 0.000 1.182 48 E HN 0.305 nan 8.360 nan 0.000 0.418 49 F N 3.725 123.638 119.950 -0.060 0.000 2.443 49 F HA 0.537 5.063 4.527 -0.000 0.000 0.335 49 F C -0.548 175.311 175.800 0.098 0.000 1.104 49 F CA -0.942 56.965 58.000 -0.154 0.000 1.013 49 F CB 1.118 39.732 39.000 -0.643 0.000 1.136 49 F HN 0.364 nan 8.300 nan 0.000 0.470 50 F N 3.653 123.676 119.950 0.121 0.000 2.557 50 F HA 0.463 4.990 4.527 -0.000 0.000 0.316 50 F C -1.179 174.707 175.800 0.143 0.000 1.141 50 F CA -0.420 57.645 58.000 0.108 0.000 0.922 50 F CB 1.466 40.494 39.000 0.046 0.000 1.194 50 F HN 0.435 nan 8.300 nan 0.000 0.443 51 Q N 4.343 123.899 119.800 -0.405 0.000 2.365 51 Q HA 0.582 4.922 4.340 -0.001 0.000 0.269 51 Q C -1.677 174.002 176.000 -0.535 0.000 1.061 51 Q CA -0.300 55.327 55.803 -0.293 0.000 0.816 51 Q CB 2.365 31.053 28.738 -0.082 0.000 1.325 51 Q HN 0.889 nan 8.270 nan 0.000 0.446 52 T N 2.122 116.512 114.554 -0.273 0.000 2.885 52 T HA 0.414 4.764 4.350 -0.001 0.000 0.322 52 T C -0.599 174.149 174.700 0.081 0.000 1.387 52 T CA -0.470 61.566 62.100 -0.108 0.000 1.041 52 T CB 0.775 69.614 68.868 -0.047 0.000 1.287 52 T HN 0.589 nan 8.240 nan 0.000 0.491 53 N N 1.757 120.564 118.700 0.179 0.000 2.268 53 N HA 0.233 4.973 4.740 -0.001 0.000 0.204 53 N C -0.976 174.601 175.510 0.111 0.000 1.124 53 N CA 0.111 53.194 53.050 0.055 0.000 0.838 53 N CB 0.002 38.440 38.487 -0.081 0.000 0.994 53 N HN 0.431 nan 8.380 nan 0.000 0.489 54 F N 0.794 120.897 119.950 0.255 0.000 2.402 54 F HA 0.251 4.777 4.527 -0.000 0.000 0.355 54 F C 1.746 177.694 175.800 0.248 0.000 1.123 54 F CA -1.076 57.074 58.000 0.250 0.000 1.021 54 F CB 1.540 40.626 39.000 0.143 0.000 1.160 54 F HN -0.053 nan 8.300 nan 0.000 0.451 55 E N 2.790 123.033 120.200 0.073 0.000 2.086 55 E HA -0.225 4.125 4.350 -0.001 0.000 0.200 55 E C 2.226 178.820 176.600 -0.010 0.000 1.012 55 E CA 1.776 57.967 56.400 -0.347 0.000 0.812 55 E CB -0.101 29.122 29.700 -0.795 0.000 0.743 55 E HN 0.951 nan 8.360 nan 0.000 0.453 56 G N 0.324 109.173 108.800 0.080 0.000 2.450 56 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.220 56 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.220 56 G C 1.344 176.315 174.900 0.118 0.000 1.130 56 G CA 0.851 46.002 45.100 0.085 0.000 0.760 56 G HN 0.330 nan 8.290 nan 0.000 0.557 57 E N -0.253 120.079 120.200 0.221 0.000 2.158 57 E HA 0.029 4.379 4.350 -0.001 0.000 0.191 57 E C 2.525 179.296 176.600 0.286 0.000 0.982 57 E CA 0.097 56.648 56.400 0.251 0.000 0.823 57 E CB -0.051 29.858 29.700 0.347 0.000 0.766 57 E HN 0.485 nan 8.360 nan 0.000 0.468 58 I N 0.845 121.596 120.570 0.303 0.000 2.179 58 I HA -0.295 3.875 4.170 -0.001 0.000 0.242 58 I C 2.315 178.487 176.117 0.092 0.000 1.088 58 I CA 1.175 62.621 61.300 0.243 0.000 1.357 58 I CB -0.430 37.726 38.000 0.260 0.000 1.051 58 I HN 0.134 nan 8.210 nan 0.000 0.409 59 I N 0.927 121.533 120.570 0.060 0.000 2.127 59 I HA -0.311 3.858 4.170 -0.001 0.000 0.241 59 I C 2.179 178.287 176.117 -0.015 0.000 1.075 59 I CA 1.568 62.875 61.300 0.011 0.000 1.334 59 I CB -0.521 37.477 38.000 -0.003 0.000 1.040 59 I HN 0.189 nan 8.210 nan 0.000 0.405 60 D N 0.675 121.067 120.400 -0.013 0.000 2.123 60 D HA -0.208 4.432 4.640 -0.001 0.000 0.196 60 D C 2.109 178.338 176.300 -0.119 0.000 0.992 60 D CA 1.253 55.221 54.000 -0.053 0.000 0.833 60 D CB -0.144 40.629 40.800 -0.044 0.000 0.954 60 D HN 0.097 nan 8.370 nan 0.000 0.455 61 K N 0.348 120.651 120.400 -0.162 0.000 2.057 61 K HA 0.028 4.348 4.320 -0.001 0.000 0.206 61 K C 2.053 178.507 176.600 -0.243 0.000 1.050 61 K CA 0.602 56.699 56.287 -0.317 0.000 0.935 61 K CB -0.258 31.929 32.500 -0.522 0.000 0.715 61 K HN 0.122 nan 8.250 nan 0.000 0.439 62 I N 0.658 121.146 120.570 -0.137 0.000 2.226 62 I HA -0.331 3.839 4.170 -0.001 0.000 0.245 62 I C 2.284 178.341 176.117 -0.099 0.000 1.100 62 I CA 1.391 62.627 61.300 -0.108 0.000 1.374 62 I CB -0.329 37.643 38.000 -0.046 0.000 1.057 62 I HN 0.308 nan 8.210 nan 0.000 0.413 63 Q N 0.443 120.195 119.800 -0.081 0.000 2.170 63 Q HA -0.241 4.099 4.340 -0.001 0.000 0.203 63 Q C 1.980 177.933 176.000 -0.078 0.000 0.976 63 Q CA 1.426 57.191 55.803 -0.064 0.000 0.858 63 Q CB -0.086 28.622 28.738 -0.051 0.000 0.907 63 Q HN 0.541 nan 8.270 nan 0.000 0.433 64 E N 0.023 120.152 120.200 -0.119 0.000 2.208 64 E HA -0.125 4.225 4.350 -0.001 0.000 0.193 64 E C 2.119 178.644 176.600 -0.124 0.000 0.988 64 E CA 0.898 57.225 56.400 -0.122 0.000 0.828 64 E CB 0.102 29.702 29.700 -0.167 0.000 0.763 64 E HN 0.273 nan 8.360 nan 0.000 0.478 65 S N 0.349 115.939 115.700 -0.183 0.000 2.370 65 S HA -0.155 4.315 4.470 -0.001 0.000 0.226 65 S C 2.101 176.698 174.600 -0.006 0.000 1.033 65 S CA 1.228 59.328 58.200 -0.167 0.000 1.011 65 S CB -0.559 62.532 63.200 -0.182 0.000 0.852 65 S HN 0.114 nan 8.310 nan 0.000 0.457 66 V N 1.868 121.769 119.914 -0.021 0.000 2.842 66 V HA -0.063 4.057 4.120 -0.001 0.000 0.267 66 V C 1.580 177.687 176.094 0.022 0.000 1.144 66 V CA 1.089 63.391 62.300 0.004 0.000 1.156 66 V CB -2.150 29.668 31.823 -0.009 0.000 0.731 66 V HN 0.677 nan 8.190 nan 0.000 0.509 67 G N -1.072 107.750 108.800 0.037 0.000 2.338 67 G HA2 0.427 4.387 3.960 -0.001 0.000 0.298 67 G HA3 0.427 4.387 3.960 -0.001 0.000 0.298 67 G C 0.615 175.562 174.900 0.079 0.000 1.140 67 G CA 0.434 45.562 45.100 0.047 0.000 0.860 67 G HN 0.159 nan 8.290 nan 0.000 0.470 68 S N 2.257 117.981 115.700 0.041 0.000 2.174 68 S HA -0.375 4.094 4.470 -0.001 0.000 0.538 68 S C 2.192 176.807 174.600 0.025 0.000 0.914 68 S CA 2.651 60.864 58.200 0.022 0.000 3.388 68 S CB -0.666 62.529 63.200 -0.008 0.000 2.356 68 S HN 1.040 nan 8.310 nan 0.000 0.577 69 D N 0.031 120.401 120.400 -0.050 0.000 3.320 69 D HA -0.226 4.413 4.640 -0.001 0.000 0.199 69 D C 0.165 176.272 176.300 -0.321 0.000 1.162 69 D CA 1.730 55.617 54.000 -0.187 0.000 0.971 69 D CB -0.736 39.901 40.800 -0.272 0.000 0.851 69 D HN 0.589 nan 8.370 nan 0.000 0.495 70 Y N -0.090 120.189 120.300 -0.036 0.000 2.341 70 Y HA 0.386 4.935 4.550 -0.001 0.000 0.340 70 Y C 1.199 177.085 175.900 -0.023 0.000 0.997 70 Y CA -0.636 57.442 58.100 -0.036 0.000 1.149 70 Y CB 1.507 39.940 38.460 -0.044 0.000 1.171 70 Y HN -0.208 nan 8.280 nan 0.000 0.494 71 E N 1.708 121.963 120.200 0.092 0.000 2.364 71 E HA 0.226 4.576 4.350 -0.001 0.000 0.196 71 E C 0.664 177.309 176.600 0.075 0.000 0.990 71 E CA 0.199 56.639 56.400 0.066 0.000 0.886 71 E CB 0.662 30.381 29.700 0.032 0.000 0.866 71 E HN 0.781 nan 8.360 nan 0.000 0.493 72 G N 0.099 108.956 108.800 0.094 0.000 2.704 72 G HA2 0.606 4.566 3.960 -0.001 0.000 0.293 72 G HA3 0.606 4.566 3.960 -0.001 0.000 0.293 72 G C -1.472 173.474 174.900 0.077 0.000 1.421 72 G CA -0.743 44.401 45.100 0.072 0.000 0.870 72 G HN -0.021 nan 8.290 nan 0.000 0.492 73 I N 0.830 121.430 120.570 0.049 0.000 2.466 73 I HA 0.435 4.605 4.170 -0.001 0.000 0.289 73 I C -0.631 175.515 176.117 0.049 0.000 1.026 73 I CA -0.659 60.665 61.300 0.040 0.000 1.078 73 I CB 2.153 40.160 38.000 0.011 0.000 1.249 73 I HN 0.204 nan 8.210 nan 0.000 0.429 74 I N 6.949 127.563 120.570 0.073 0.000 2.412 74 I HA 0.540 4.710 4.170 -0.001 0.000 0.296 74 I C -0.624 175.563 176.117 0.116 0.000 0.987 74 I CA -0.623 60.729 61.300 0.087 0.000 1.180 74 I CB 2.173 40.254 38.000 0.135 0.000 1.340 74 I HN 0.460 nan 8.210 nan 0.000 0.455 75 I N 5.871 126.490 120.570 0.082 0.000 2.649 75 I HA 0.313 4.483 4.170 -0.001 0.000 0.289 75 I C -1.622 174.518 176.117 0.039 0.000 1.222 75 I CA -0.416 60.943 61.300 0.097 0.000 1.046 75 I CB 1.655 39.702 38.000 0.077 0.000 1.272 75 I HN 0.506 nan 8.210 nan 0.000 0.425 76 N N 9.120 127.880 118.700 0.101 0.000 2.936 76 N HA 0.444 5.184 4.740 -0.001 0.000 0.243 76 N C -2.231 173.330 175.510 0.085 0.000 1.149 76 N CA -2.470 50.600 53.050 0.034 0.000 0.914 76 N CB 1.142 39.719 38.487 0.150 0.000 1.179 76 N HN 0.321 nan 8.380 nan 0.000 0.502 77 P HA 0.035 nan 4.420 nan 0.000 0.229 77 P C 0.847 178.199 177.300 0.088 0.000 1.150 77 P CA 0.694 63.884 63.100 0.150 0.000 0.765 77 P CB -0.113 31.692 31.700 0.175 0.000 0.783 78 G N 0.462 109.309 108.800 0.079 0.000 2.581 78 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.291 78 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.291 78 G C 1.332 176.224 174.900 -0.014 0.000 1.277 78 G CA 0.492 45.610 45.100 0.030 0.000 0.959 78 G HN 0.346 nan 8.290 nan 0.000 0.554 79 A N -1.631 121.163 122.820 -0.044 0.000 2.054 79 A HA -0.020 4.299 4.320 -0.001 0.000 0.223 79 A C 2.191 179.891 177.584 0.192 0.000 1.169 79 A CA 2.896 54.990 52.037 0.095 0.000 0.655 79 A CB -0.511 18.484 19.000 -0.008 0.000 0.812 79 A HN 0.938 nan 8.150 nan 0.000 0.462 80 F N 0.279 120.268 119.950 0.064 0.000 2.407 80 F HA -0.027 4.500 4.527 -0.000 0.000 0.299 80 F C 2.598 178.413 175.800 0.026 0.000 1.097 80 F CA 0.365 58.403 58.000 0.063 0.000 1.422 80 F CB -1.175 37.863 39.000 0.064 0.000 1.067 80 F HN 0.158 nan 8.300 nan 0.000 0.539 81 S N -0.546 115.195 115.700 0.069 0.000 2.381 81 S HA -0.247 4.223 4.470 -0.001 0.000 0.230 81 S C 1.789 176.304 174.600 -0.141 0.000 1.052 81 S CA 1.797 59.917 58.200 -0.134 0.000 1.068 81 S CB -0.509 62.448 63.200 -0.404 0.000 0.918 81 S HN 0.482 nan 8.310 nan 0.000 0.448 82 H N 0.037 119.206 119.070 0.165 0.000 2.548 82 H HA 0.124 4.680 4.556 -0.000 0.000 0.268 82 H C 2.055 177.479 175.328 0.158 0.000 0.975 82 H CA 1.609 57.705 56.048 0.080 0.000 1.195 82 H CB -0.189 29.637 29.762 0.106 0.000 1.397 82 H HN 0.632 nan 8.280 nan 0.000 0.572 83 T N -3.426 111.356 114.554 0.380 0.000 2.980 83 T HA 0.058 4.408 4.350 -0.001 0.000 0.252 83 T C 1.157 176.058 174.700 0.336 0.000 0.962 83 T CA -0.148 62.185 62.100 0.389 0.000 0.932 83 T CB -0.123 68.907 68.868 0.271 0.000 1.188 83 T HN 0.038 nan 8.240 nan 0.000 0.500 84 S N 1.566 117.424 115.700 0.263 0.000 3.065 84 S HA 0.325 4.795 4.470 -0.001 0.000 0.311 84 S C 1.236 175.837 174.600 0.001 0.000 1.204 84 S CA -0.552 57.692 58.200 0.073 0.000 1.040 84 S CB -1.208 61.997 63.200 0.007 0.000 1.436 84 S HN 0.403 nan 8.310 nan 0.000 0.532 85 I N 3.657 124.127 120.570 -0.166 0.000 2.264 85 I HA -0.224 3.946 4.170 -0.001 0.000 0.248 85 I C 2.671 178.708 176.117 -0.133 0.000 1.111 85 I CA 1.390 62.518 61.300 -0.288 0.000 1.382 85 I CB -0.543 37.239 38.000 -0.365 0.000 1.060 85 I HN 0.702 nan 8.210 nan 0.000 0.418 86 A N 1.313 124.072 122.820 -0.102 0.000 1.859 86 A HA -0.231 4.089 4.320 -0.001 0.000 0.217 86 A C 2.300 179.856 177.584 -0.046 0.000 1.198 86 A CA 1.914 53.907 52.037 -0.074 0.000 0.629 86 A CB -1.042 17.910 19.000 -0.081 0.000 0.830 86 A HN 0.403 nan 8.150 nan 0.000 0.446 87 I N -0.342 120.209 120.570 -0.032 0.000 2.423 87 I HA -0.290 3.879 4.170 -0.001 0.000 0.254 87 I C 2.808 178.940 176.117 0.024 0.000 1.151 87 I CA 0.949 62.255 61.300 0.009 0.000 1.421 87 I CB -0.250 37.779 38.000 0.048 0.000 1.079 87 I HN 0.404 nan 8.210 nan 0.000 0.431 88 A N 0.269 123.102 122.820 0.021 0.000 1.898 88 A HA -0.172 4.148 4.320 -0.001 0.000 0.214 88 A C 1.928 179.517 177.584 0.008 0.000 1.183 88 A CA 1.486 53.544 52.037 0.035 0.000 0.622 88 A CB -0.461 18.576 19.000 0.063 0.000 0.824 88 A HN 0.261 nan 8.150 nan 0.000 0.444 89 D N 0.368 120.756 120.400 -0.020 0.000 2.190 89 D HA -0.109 4.530 4.640 -0.001 0.000 0.200 89 D C 2.115 178.408 176.300 -0.011 0.000 0.992 89 D CA 1.513 55.500 54.000 -0.021 0.000 0.854 89 D CB -0.245 40.532 40.800 -0.039 0.000 0.936 89 D HN 0.433 nan 8.370 nan 0.000 0.462 90 A N 0.390 123.205 122.820 -0.009 0.000 1.872 90 A HA -0.083 4.237 4.320 -0.001 0.000 0.214 90 A C 2.334 179.918 177.584 -0.000 0.000 1.187 90 A CA 0.693 52.726 52.037 -0.007 0.000 0.614 90 A CB -0.661 18.335 19.000 -0.007 0.000 0.826 90 A HN 0.203 nan 8.150 nan 0.000 0.442 91 I N -0.828 119.748 120.570 0.010 0.000 2.423 91 I HA -0.292 3.877 4.170 -0.001 0.000 0.254 91 I C 2.553 178.678 176.117 0.014 0.000 1.151 91 I CA 1.443 62.753 61.300 0.016 0.000 1.421 91 I CB -0.233 37.785 38.000 0.030 0.000 1.079 91 I HN 0.367 nan 8.210 nan 0.000 0.431 92 M N -0.136 119.471 119.600 0.011 0.000 2.506 92 M HA -0.029 4.451 4.480 -0.001 0.000 0.260 92 M C 1.571 177.876 176.300 0.007 0.000 1.104 92 M CA 1.097 56.404 55.300 0.012 0.000 1.112 92 M CB 0.201 32.807 32.600 0.011 0.000 1.401 92 M HN 0.221 nan 8.290 nan 0.000 0.473 93 L N -1.933 119.291 121.223 0.002 0.000 2.607 93 L HA 0.322 4.661 4.340 -0.001 0.000 0.228 93 L C 2.295 179.165 176.870 0.000 0.000 1.123 93 L CA -0.197 54.643 54.840 0.000 0.000 0.890 93 L CB -0.838 41.218 42.059 -0.005 0.000 1.103 93 L HN 0.075 nan 8.230 nan 0.000 0.468 94 A N 1.043 123.864 122.820 0.001 0.000 2.024 94 A HA 0.032 4.352 4.320 -0.001 0.000 0.220 94 A C 1.876 179.465 177.584 0.008 0.000 1.164 94 A CA 0.981 53.018 52.037 -0.001 0.000 0.643 94 A CB -1.025 17.975 19.000 -0.000 0.000 0.806 94 A HN 0.577 nan 8.150 nan 0.000 0.451 95 G N -0.150 108.657 108.800 0.013 0.000 2.386 95 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.295 95 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.295 95 G C -0.044 174.871 174.900 0.025 0.000 0.979 95 G CA 1.172 46.283 45.100 0.019 0.000 1.193 95 G HN 1.564 nan 8.290 nan 0.000 0.508 96 K N -1.193 119.223 120.400 0.026 0.000 2.880 96 K HA 0.281 4.601 4.320 -0.001 0.000 0.302 96 K C -3.457 173.161 176.600 0.030 0.000 1.135 96 K CA -1.455 54.851 56.287 0.032 0.000 0.917 96 K CB 0.092 32.614 32.500 0.036 0.000 1.387 96 K HN -0.053 nan 8.250 nan 0.000 0.380 97 P HA 0.078 nan 4.420 nan 0.000 0.261 97 P C -0.892 176.424 177.300 0.027 0.000 1.183 97 P CA -0.351 62.766 63.100 0.028 0.000 0.761 97 P CB 0.657 32.375 31.700 0.030 0.000 0.785 98 V N 5.979 125.906 119.914 0.022 0.000 2.448 98 V HA 0.409 4.528 4.120 -0.001 0.000 0.295 98 V C 0.237 176.339 176.094 0.013 0.000 1.025 98 V CA -0.433 61.879 62.300 0.021 0.000 0.859 98 V CB 1.550 33.386 31.823 0.021 0.000 0.988 98 V HN 0.391 nan 8.190 nan 0.000 0.431 99 I N 3.728 124.303 120.570 0.008 0.000 2.436 99 I HA 0.414 4.584 4.170 -0.001 0.000 0.289 99 I C 0.054 176.149 176.117 -0.037 0.000 1.010 99 I CA -0.469 60.824 61.300 -0.013 0.000 1.098 99 I CB 2.022 40.011 38.000 -0.017 0.000 1.266 99 I HN 0.638 nan 8.210 nan 0.000 0.434 100 E N 5.390 125.553 120.200 -0.062 0.000 2.289 100 E HA 0.435 4.785 4.350 -0.001 0.000 0.278 100 E C -1.400 175.044 176.600 -0.261 0.000 1.032 100 E CA -0.402 55.910 56.400 -0.146 0.000 0.854 100 E CB 1.372 31.002 29.700 -0.118 0.000 1.046 100 E HN 0.327 nan 8.360 nan 0.000 0.409 101 V N 5.316 124.991 119.914 -0.399 0.000 2.628 101 V HA 0.329 4.449 4.120 -0.001 0.000 0.306 101 V C -0.761 174.924 176.094 -0.681 0.000 1.045 101 V CA -0.704 61.292 62.300 -0.506 0.000 0.905 101 V CB 1.825 33.226 31.823 -0.703 0.000 0.997 101 V HN 0.723 nan 8.190 nan 0.000 0.436 102 H N 4.647 123.636 119.070 -0.135 0.000 2.679 102 H HA 0.451 5.006 4.556 -0.001 0.000 0.360 102 H C 0.517 175.812 175.328 -0.055 0.000 1.105 102 H CA -0.575 55.433 56.048 -0.066 0.000 1.196 102 H CB 2.379 32.130 29.762 -0.017 0.000 1.636 102 H HN 0.447 nan 8.280 nan 0.000 0.531 103 L N 1.090 122.383 121.223 0.118 0.000 1.976 103 L HA -0.108 4.232 4.340 -0.001 0.000 0.209 103 L C 1.354 178.266 176.870 0.069 0.000 1.071 103 L CA 1.542 56.441 54.840 0.098 0.000 0.746 103 L CB -0.150 41.981 42.059 0.120 0.000 0.890 103 L HN 0.612 nan 8.230 nan 0.000 0.432 104 T N -2.899 111.691 114.554 0.061 0.000 2.810 104 T HA 0.091 4.440 4.350 -0.001 0.000 0.277 104 T C 0.180 174.870 174.700 -0.018 0.000 0.973 104 T CA -0.733 61.366 62.100 -0.001 0.000 0.949 104 T CB 0.996 69.853 68.868 -0.019 0.000 1.075 104 T HN 0.021 nan 8.240 nan 0.000 0.537 105 N N 1.184 119.840 118.700 -0.072 0.000 2.589 105 N HA 0.126 4.865 4.740 -0.001 0.000 0.232 105 N C 1.193 176.639 175.510 -0.107 0.000 1.015 105 N CA -0.777 52.219 53.050 -0.090 0.000 0.931 105 N CB 0.197 38.612 38.487 -0.120 0.000 1.150 105 N HN 0.786 nan 8.380 nan 0.000 0.512 106 I N 0.018 120.509 120.570 -0.132 0.000 2.916 106 I HA -0.111 4.059 4.170 -0.001 0.000 0.267 106 I C 1.247 177.274 176.117 -0.150 0.000 1.263 106 I CA 0.640 61.844 61.300 -0.160 0.000 1.471 106 I CB 0.127 38.016 38.000 -0.184 0.000 1.089 106 I HN 0.246 nan 8.210 nan 0.000 0.468 107 Q N 2.118 121.849 119.800 -0.115 0.000 2.181 107 Q HA -0.058 4.282 4.340 -0.001 0.000 0.205 107 Q C 2.098 178.026 176.000 -0.120 0.000 0.980 107 Q CA 1.944 57.685 55.803 -0.103 0.000 0.862 107 Q CB -0.212 28.481 28.738 -0.075 0.000 0.905 107 Q HN 0.757 nan 8.270 nan 0.000 0.429 108 A N -0.180 122.566 122.820 -0.123 0.000 2.379 108 A HA 0.175 4.495 4.320 -0.001 0.000 0.236 108 A C 0.809 178.313 177.584 -0.134 0.000 1.272 108 A CA -0.155 51.813 52.037 -0.116 0.000 0.886 108 A CB 0.185 19.124 19.000 -0.102 0.000 0.962 108 A HN 0.105 nan 8.150 nan 0.000 0.504 109 R N -0.310 120.083 120.500 -0.178 0.000 3.237 109 R HA 0.487 4.827 4.340 -0.001 0.000 0.193 109 R C -0.696 175.432 176.300 -0.288 0.000 1.551 109 R CA -0.879 55.090 56.100 -0.218 0.000 0.855 109 R CB -0.100 30.062 30.300 -0.230 0.000 2.062 109 R HN 0.198 nan 8.270 nan 0.000 0.507 110 E N 1.282 121.215 120.200 -0.445 0.000 2.392 110 E HA -0.025 4.325 4.350 -0.001 0.000 0.259 110 E C 0.510 176.773 176.600 -0.561 0.000 1.108 110 E CA -0.116 55.958 56.400 -0.544 0.000 0.916 110 E CB 0.557 29.713 29.700 -0.906 0.000 0.989 110 E HN 0.353 nan 8.360 nan 0.000 0.432 111 E N 1.075 121.059 120.200 -0.361 0.000 2.055 111 E HA -0.267 4.083 4.350 -0.001 0.000 0.209 111 E C 1.490 177.926 176.600 -0.274 0.000 1.036 111 E CA 2.070 58.331 56.400 -0.233 0.000 0.849 111 E CB -0.395 29.254 29.700 -0.085 0.000 0.767 111 E HN 0.673 nan 8.360 nan 0.000 0.461 112 F N -0.462 119.408 119.950 -0.134 0.000 2.373 112 F HA -0.041 4.486 4.527 -0.001 0.000 0.300 112 F C 1.779 177.373 175.800 -0.344 0.000 1.080 112 F CA 1.006 58.905 58.000 -0.169 0.000 1.417 112 F CB -0.467 38.460 39.000 -0.122 0.000 1.070 112 F HN -0.100 nan 8.300 nan 0.000 0.546 113 R N 0.352 120.391 120.500 -0.768 0.000 2.300 113 R HA 0.095 4.434 4.340 -0.001 0.000 0.199 113 R C 1.875 177.931 176.300 -0.406 0.000 0.920 113 R CA 0.097 55.644 56.100 -0.922 0.000 1.046 113 R CB -0.062 29.761 30.300 -0.795 0.000 0.984 113 R HN 0.330 nan 8.270 nan 0.000 0.493 114 K N 1.361 121.607 120.400 -0.258 0.000 1.965 114 K HA -0.152 4.168 4.320 -0.001 0.000 0.214 114 K C 0.832 177.398 176.600 -0.057 0.000 1.046 114 K CA 1.361 57.564 56.287 -0.140 0.000 0.944 114 K CB -0.396 32.027 32.500 -0.127 0.000 0.726 114 K HN 0.080 nan 8.250 nan 0.000 0.441 115 N N 0.551 119.217 118.700 -0.058 0.000 2.395 115 N HA -0.093 4.646 4.740 -0.001 0.000 0.246 115 N C -1.092 174.424 175.510 0.010 0.000 1.246 115 N CA 0.206 53.217 53.050 -0.064 0.000 0.879 115 N CB 0.870 39.262 38.487 -0.158 0.000 1.098 115 N HN -0.036 nan 8.380 nan 0.000 0.444 116 S N 2.442 118.125 115.700 -0.028 0.000 2.596 116 S HA 0.307 4.777 4.470 -0.001 0.000 0.318 116 S C 0.111 174.706 174.600 -0.008 0.000 1.097 116 S CA -0.701 57.484 58.200 -0.025 0.000 1.080 116 S CB 0.102 63.326 63.200 0.039 0.000 0.991 116 S HN 0.571 nan 8.310 nan 0.000 0.471 117 Y N 3.144 123.484 120.300 0.067 0.000 2.145 117 Y HA -0.139 4.411 4.550 -0.000 0.000 0.286 117 Y C 3.056 178.984 175.900 0.047 0.000 1.145 117 Y CA 2.084 60.217 58.100 0.055 0.000 1.148 117 Y CB -1.185 37.307 38.460 0.054 0.000 0.981 117 Y HN 0.818 nan 8.280 nan 0.000 0.507 118 T N -3.149 111.541 114.554 0.227 0.000 2.833 118 T HA -0.124 4.226 4.350 -0.001 0.000 0.269 118 T C 2.311 177.076 174.700 0.109 0.000 1.054 118 T CA 1.253 63.438 62.100 0.142 0.000 1.135 118 T CB -1.078 67.865 68.868 0.125 0.000 0.869 118 T HN 0.362 nan 8.240 nan 0.000 0.466 119 G N 1.179 110.046 108.800 0.112 0.000 2.408 119 G HA2 0.139 4.098 3.960 -0.001 0.000 0.217 119 G HA3 0.139 4.098 3.960 -0.001 0.000 0.217 119 G C 1.920 176.866 174.900 0.078 0.000 1.150 119 G CA 0.644 45.800 45.100 0.094 0.000 0.776 119 G HN 0.720 nan 8.290 nan 0.000 0.542 120 A N 1.147 124.021 122.820 0.090 0.000 1.940 120 A HA 0.223 4.543 4.320 -0.001 0.000 0.219 120 A C 2.760 180.386 177.584 0.070 0.000 1.176 120 A CA 2.267 54.352 52.037 0.080 0.000 0.631 120 A CB -0.636 18.426 19.000 0.103 0.000 0.814 120 A HN 0.709 nan 8.150 nan 0.000 0.446 121 A N -0.872 121.994 122.820 0.076 0.000 1.872 121 A HA 0.022 4.342 4.320 -0.001 0.000 0.214 121 A C 1.397 179.007 177.584 0.043 0.000 1.187 121 A CA 0.948 53.019 52.037 0.057 0.000 0.614 121 A CB -1.166 17.869 19.000 0.057 0.000 0.826 121 A HN 0.540 nan 8.150 nan 0.000 0.442 122 C N -0.157 119.169 119.300 0.043 0.000 2.665 122 C HA 0.352 4.811 4.460 -0.001 0.000 0.416 122 C C 2.297 177.303 174.990 0.027 0.000 1.305 122 C CA -0.088 58.948 59.018 0.030 0.000 1.903 122 C CB -0.037 27.717 27.740 0.024 0.000 2.704 122 C HN 0.636 nan 8.230 nan 0.000 0.629 123 G N 1.575 110.387 108.800 0.020 0.000 2.450 123 G HA2 0.353 4.313 3.960 -0.001 0.000 0.220 123 G HA3 0.353 4.313 3.960 -0.001 0.000 0.220 123 G C 0.621 175.529 174.900 0.014 0.000 1.130 123 G CA 1.062 46.172 45.100 0.016 0.000 0.760 123 G HN 1.207 nan 8.290 nan 0.000 0.557 124 G N -2.262 106.545 108.800 0.011 0.000 2.632 124 G HA2 0.491 4.451 3.960 -0.001 0.000 0.292 124 G HA3 0.491 4.451 3.960 -0.001 0.000 0.292 124 G C -2.112 172.790 174.900 0.004 0.000 1.465 124 G CA -0.369 44.737 45.100 0.010 0.000 0.824 124 G HN 0.461 nan 8.290 nan 0.000 0.509 125 V N 0.879 120.802 119.914 0.015 0.000 2.638 125 V HA 0.557 4.677 4.120 -0.001 0.000 0.306 125 V C -0.429 175.685 176.094 0.033 0.000 1.052 125 V CA -0.598 61.714 62.300 0.019 0.000 0.885 125 V CB 1.683 33.547 31.823 0.069 0.000 0.999 125 V HN 0.678 nan 8.190 nan 0.000 0.424 126 I N 5.958 126.530 120.570 0.003 0.000 2.377 126 I HA 0.715 4.884 4.170 -0.001 0.000 0.293 126 I C -0.175 176.020 176.117 0.130 0.000 0.987 126 I CA -0.343 60.988 61.300 0.052 0.000 1.185 126 I CB 1.553 39.508 38.000 -0.074 0.000 1.341 126 I HN 0.751 nan 8.210 nan 0.000 0.455 127 M N 3.619 123.381 119.600 0.271 0.000 2.421 127 M HA 0.760 5.240 4.480 -0.001 0.000 0.287 127 M C 0.039 176.379 176.300 0.067 0.000 1.183 127 M CA -0.454 54.970 55.300 0.208 0.000 0.916 127 M CB 2.321 35.034 32.600 0.189 0.000 1.701 127 M HN 0.675 nan 8.290 nan 0.000 0.470 128 G N 1.457 110.252 108.800 -0.008 0.000 2.131 128 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.223 128 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.223 128 G C -0.379 174.310 174.900 -0.351 0.000 0.990 128 G CA 0.298 45.277 45.100 -0.201 0.000 0.671 128 G HN 0.764 nan 8.290 nan 0.000 0.521 129 F N 1.345 121.286 119.950 -0.016 0.000 2.664 129 F HA 0.430 4.956 4.527 -0.001 0.000 0.303 129 F C 2.052 177.849 175.800 -0.004 0.000 1.092 129 F CA 0.844 58.834 58.000 -0.017 0.000 1.305 129 F CB 0.502 39.480 39.000 -0.036 0.000 1.054 129 F HN 0.634 nan 8.300 nan 0.000 0.565 130 G N 1.838 110.705 108.800 0.112 0.000 2.602 130 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.306 130 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.306 130 G C -1.616 173.378 174.900 0.158 0.000 1.301 130 G CA 0.175 45.342 45.100 0.111 0.000 0.974 130 G HN 0.218 nan 8.290 nan 0.000 0.547 131 P HA 0.056 nan 4.420 nan 0.000 0.219 131 P C 2.227 179.644 177.300 0.195 0.000 1.150 131 P CA 1.035 64.282 63.100 0.246 0.000 0.814 131 P CB -0.056 31.727 31.700 0.138 0.000 0.787 132 L N 0.529 121.822 121.223 0.116 0.000 2.123 132 L HA -0.209 4.130 4.340 -0.001 0.000 0.217 132 L C 2.171 179.014 176.870 -0.044 0.000 1.081 132 L CA 2.454 57.318 54.840 0.040 0.000 0.772 132 L CB -1.742 40.358 42.059 0.068 0.000 0.890 132 L HN 0.024 nan 8.230 nan 0.000 0.437 133 G N -2.253 106.538 108.800 -0.014 0.000 2.450 133 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.220 133 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.220 133 G C 1.403 176.170 174.900 -0.222 0.000 1.130 133 G CA 1.070 46.074 45.100 -0.160 0.000 0.760 133 G HN 0.528 nan 8.290 nan 0.000 0.557 134 Y N 0.971 121.231 120.300 -0.066 0.000 2.114 134 Y HA -0.139 4.411 4.550 -0.001 0.000 0.284 134 Y C 2.978 178.774 175.900 -0.173 0.000 1.143 134 Y CA 1.412 59.471 58.100 -0.067 0.000 1.135 134 Y CB -0.263 38.194 38.460 -0.004 0.000 0.980 134 Y HN 0.097 nan 8.280 nan 0.000 0.499 135 N N -0.007 118.608 118.700 -0.141 0.000 2.069 135 N HA -0.199 4.540 4.740 -0.001 0.000 0.191 135 N C 1.782 176.922 175.510 -0.616 0.000 1.031 135 N CA 1.707 54.389 53.050 -0.613 0.000 0.852 135 N CB -0.535 37.455 38.487 -0.828 0.000 1.018 135 N HN 0.355 nan 8.380 nan 0.000 0.423 136 M N 0.264 119.629 119.600 -0.392 0.000 2.116 136 M HA -0.237 4.242 4.480 -0.001 0.000 0.255 136 M C 2.111 178.288 176.300 -0.205 0.000 1.075 136 M CA 1.902 57.023 55.300 -0.299 0.000 1.087 136 M CB -0.475 31.914 32.600 -0.351 0.000 1.340 136 M HN 0.195 nan 8.290 nan 0.000 0.402 137 A N 0.549 123.268 122.820 -0.169 0.000 1.873 137 A HA -0.085 4.234 4.320 -0.001 0.000 0.215 137 A C 2.111 179.676 177.584 -0.031 0.000 1.186 137 A CA 1.240 53.224 52.037 -0.087 0.000 0.616 137 A CB -0.870 18.094 19.000 -0.060 0.000 0.823 137 A HN 0.448 nan 8.150 nan 0.000 0.442 138 L N -1.071 120.136 121.223 -0.028 0.000 1.997 138 L HA -0.304 4.036 4.340 -0.001 0.000 0.216 138 L C 2.867 179.795 176.870 0.097 0.000 1.074 138 L CA 2.057 56.930 54.840 0.055 0.000 0.763 138 L CB -0.579 41.536 42.059 0.095 0.000 0.890 138 L HN 0.502 nan 8.230 nan 0.000 0.434 139 M N -0.395 119.238 119.600 0.054 0.000 2.089 139 M HA -0.293 4.187 4.480 -0.001 0.000 0.257 139 M C 2.352 178.694 176.300 0.070 0.000 1.071 139 M CA 2.464 57.846 55.300 0.137 0.000 1.096 139 M CB -0.311 32.332 32.600 0.072 0.000 1.330 139 M HN 0.376 nan 8.290 nan 0.000 0.403 140 A N -0.166 122.662 122.820 0.015 0.000 1.854 140 A HA -0.214 4.106 4.320 -0.001 0.000 0.214 140 A C 2.034 179.633 177.584 0.025 0.000 1.192 140 A CA 1.789 53.831 52.037 0.008 0.000 0.611 140 A CB -0.732 18.257 19.000 -0.019 0.000 0.832 140 A HN 0.588 nan 8.150 nan 0.000 0.442 141 M N -0.071 119.548 119.600 0.031 0.000 2.082 141 M HA -0.145 4.335 4.480 -0.001 0.000 0.258 141 M C 1.952 178.280 176.300 0.046 0.000 1.069 141 M CA 1.919 57.242 55.300 0.039 0.000 1.102 141 M CB -0.710 31.919 32.600 0.047 0.000 1.336 141 M HN 0.135 nan 8.290 nan 0.000 0.404 142 V N 1.105 121.056 119.914 0.062 0.000 2.250 142 V HA -0.405 3.714 4.120 -0.001 0.000 0.253 142 V C 2.299 178.420 176.094 0.045 0.000 1.065 142 V CA 2.453 64.789 62.300 0.060 0.000 1.039 142 V CB -1.024 30.850 31.823 0.085 0.000 0.647 142 V HN 0.587 nan 8.190 nan 0.000 0.446 143 N N -0.355 118.370 118.700 0.042 0.000 2.120 143 N HA -0.139 4.601 4.740 -0.001 0.000 0.188 143 N C 1.772 177.297 175.510 0.025 0.000 1.024 143 N CA 1.961 55.029 53.050 0.030 0.000 0.852 143 N CB -0.194 38.308 38.487 0.024 0.000 1.003 143 N HN 0.459 nan 8.380 nan 0.000 0.424 144 I N 1.371 121.956 120.570 0.024 0.000 2.202 144 I HA -0.209 3.961 4.170 -0.001 0.000 0.242 144 I C 2.334 178.471 176.117 0.032 0.000 1.091 144 I CA 0.738 62.051 61.300 0.022 0.000 1.368 144 I CB -0.280 37.732 38.000 0.019 0.000 1.058 144 I HN 0.069 nan 8.210 nan 0.000 0.410 145 L N 0.688 121.933 121.223 0.036 0.000 2.042 145 L HA -0.239 4.101 4.340 -0.001 0.000 0.210 145 L C 2.897 179.791 176.870 0.040 0.000 1.076 145 L CA 1.520 56.383 54.840 0.039 0.000 0.749 145 L CB -0.813 41.267 42.059 0.035 0.000 0.893 145 L HN 0.301 nan 8.230 nan 0.000 0.432 146 A N -0.312 122.530 122.820 0.036 0.000 1.908 146 A HA -0.268 4.051 4.320 -0.001 0.000 0.218 146 A C 2.219 179.829 177.584 0.044 0.000 1.181 146 A CA 2.037 54.095 52.037 0.035 0.000 0.627 146 A CB -0.418 18.599 19.000 0.029 0.000 0.818 146 A HN 0.458 nan 8.150 nan 0.000 0.445 147 E N -0.960 119.266 120.200 0.044 0.000 2.051 147 E HA -0.066 4.284 4.350 -0.001 0.000 0.189 147 E C 2.122 178.779 176.600 0.095 0.000 0.979 147 E CA 0.813 57.242 56.400 0.050 0.000 0.803 147 E CB -0.174 29.537 29.700 0.018 0.000 0.761 147 E HN 0.604 nan 8.360 nan 0.000 0.451 148 M N 0.593 120.250 119.600 0.095 0.000 2.088 148 M HA -0.265 4.214 4.480 -0.001 0.000 0.256 148 M C 2.245 178.643 176.300 0.162 0.000 1.071 148 M CA 1.690 57.083 55.300 0.155 0.000 1.097 148 M CB -0.266 32.398 32.600 0.106 0.000 1.315 148 M HN -0.016 nan 8.290 nan 0.000 0.406 149 K N -0.122 120.334 120.400 0.095 0.000 2.152 149 K HA -0.126 4.194 4.320 -0.001 0.000 0.206 149 K C 2.010 178.650 176.600 0.066 0.000 1.048 149 K CA 1.460 57.785 56.287 0.062 0.000 0.933 149 K CB -0.246 32.278 32.500 0.040 0.000 0.721 149 K HN 0.361 nan 8.250 nan 0.000 0.447 150 A N 0.762 123.638 122.820 0.093 0.000 1.898 150 A HA -0.141 4.178 4.320 -0.001 0.000 0.216 150 A C 1.960 179.627 177.584 0.137 0.000 1.181 150 A CA 0.955 53.048 52.037 0.095 0.000 0.620 150 A CB -0.578 18.478 19.000 0.094 0.000 0.819 150 A HN 0.362 nan 8.150 nan 0.000 0.442 151 F N 0.621 120.573 119.950 0.003 0.000 2.128 151 F HA -0.169 4.358 4.527 -0.000 0.000 0.295 151 F C 2.413 178.214 175.800 0.002 0.000 1.100 151 F CA 1.770 59.771 58.000 0.003 0.000 1.260 151 F CB -0.145 38.857 39.000 0.004 0.000 1.009 151 F HN 0.257 nan 8.300 nan 0.000 0.476 152 Q N 0.162 119.846 119.800 -0.193 0.000 2.439 152 Q HA -0.174 4.165 4.340 -0.001 0.000 0.211 152 Q C 1.531 177.422 176.000 -0.181 0.000 0.978 152 Q CA 1.573 57.217 55.803 -0.265 0.000 0.897 152 Q CB -0.151 28.520 28.738 -0.111 0.000 0.956 152 Q HN 0.613 nan 8.270 nan 0.000 0.483 153 E N -0.049 120.086 120.200 -0.108 0.000 2.307 153 E HA 0.066 4.416 4.350 -0.001 0.000 0.195 153 E C 1.868 178.429 176.600 -0.065 0.000 0.975 153 E CA 0.444 56.803 56.400 -0.067 0.000 0.878 153 E CB 0.113 29.799 29.700 -0.023 0.000 0.845 153 E HN 0.308 nan 8.360 nan 0.000 0.488 154 A N 1.487 124.271 122.820 -0.060 0.000 1.858 154 A HA -0.269 4.051 4.320 -0.001 0.000 0.216 154 A C 2.111 179.642 177.584 -0.088 0.000 1.190 154 A CA 1.625 53.645 52.037 -0.028 0.000 0.617 154 A CB -0.393 18.651 19.000 0.073 0.000 0.827 154 A HN 0.109 nan 8.150 nan 0.000 0.443 155 Q N -0.433 119.233 119.800 -0.223 0.000 1.984 155 Q HA -0.117 4.223 4.340 -0.001 0.000 0.196 155 Q C 1.868 177.778 176.000 -0.150 0.000 0.975 155 Q CA 1.655 57.326 55.803 -0.221 0.000 0.827 155 Q CB -0.150 28.352 28.738 -0.394 0.000 0.894 155 Q HN 0.747 nan 8.270 nan 0.000 0.438 156 K N -0.281 120.022 120.400 -0.162 0.000 2.640 156 K HA -0.114 4.205 4.320 -0.001 0.000 0.193 156 K C 0.729 177.287 176.600 -0.070 0.000 1.036 156 K CA 1.571 57.796 56.287 -0.104 0.000 0.962 156 K CB -0.050 32.391 32.500 -0.099 0.000 0.791 156 K HN 0.120 nan 8.250 nan 0.000 0.491 157 N N -0.382 118.278 118.700 -0.067 0.000 2.415 157 N HA 0.039 4.779 4.740 -0.001 0.000 0.174 157 N C -0.244 175.245 175.510 -0.035 0.000 1.048 157 N CA 0.020 53.045 53.050 -0.043 0.000 0.895 157 N CB 0.328 38.795 38.487 -0.033 0.000 1.036 157 N HN 0.222 nan 8.380 nan 0.000 0.449 158 N N 0.000 118.676 118.700 -0.040 0.000 1.763 158 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 158 N CA 0.000 53.033 53.050 -0.028 0.000 0.885 158 N CB 0.000 38.477 38.487 -0.016 0.000 1.341 158 N HN 0.000 nan 8.380 nan 0.000 0.667