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 2x2s_1_C DATA FIRST_RESID 2 DATA SEQUENCE GFKGVGTYEI VPYQAPSLNL NAWEGKLEPG AVVRTYTRGD KPSDNAKWQV DATA SEQUENCE ALVAGSGDSA EYLIINVHSG YFLTATKENH IVSTPQISPT DPSARWTIKP DATA SEQUENCE ATXXXXEVFT INNKVSELGQ LTVKDYSTHS GADVLSASAK TADNQKWYFD DATA SEQUENCE AK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 175.093 174.900 0.322 0.000 0.946 2 G CA 0.000 45.348 45.100 0.413 0.000 0.502 3 F N 2.489 122.378 119.950 -0.102 0.000 2.445 3 F HA 0.496 5.023 4.527 -0.000 0.000 0.359 3 F C 1.354 177.019 175.800 -0.225 0.000 1.101 3 F CA -0.483 57.157 58.000 -0.600 0.000 1.177 3 F CB 0.972 38.942 39.000 -1.717 0.000 1.110 3 F HN 0.329 nan 8.300 nan 0.000 0.522 4 K N 4.957 124.961 120.400 -0.660 0.000 2.646 4 K HA 0.533 4.853 4.320 -0.000 0.000 0.206 4 K C 0.435 176.649 176.600 -0.645 0.000 1.069 4 K CA 0.206 56.202 56.287 -0.485 0.000 1.067 4 K CB 0.330 32.740 32.500 -0.149 0.000 0.807 4 K HN 0.913 nan 8.250 nan 0.000 0.482 5 G N 1.136 109.080 108.800 -1.426 0.000 2.451 5 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.208 5 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.208 5 G C -0.301 174.397 174.900 -0.336 0.000 1.248 5 G CA -0.473 44.159 45.100 -0.780 0.000 0.989 5 G HN 0.551 nan 8.290 nan 0.000 0.559 6 V N -0.291 119.618 119.914 -0.008 0.000 2.901 6 V HA 0.619 4.739 4.120 -0.000 0.000 0.307 6 V C 1.161 177.293 176.094 0.062 0.000 1.084 6 V CA 1.379 63.748 62.300 0.114 0.000 1.184 6 V CB 0.655 32.562 31.823 0.140 0.000 0.941 6 V HN 2.858 nan 8.190 nan 0.000 0.493 7 G N 2.890 111.750 108.800 0.099 0.000 2.359 7 G HA2 0.477 4.436 3.960 -0.000 0.000 0.293 7 G HA3 0.477 4.436 3.960 -0.000 0.000 0.293 7 G C -0.554 174.293 174.900 -0.088 0.000 1.300 7 G CA -0.279 44.768 45.100 -0.088 0.000 0.888 7 G HN 1.815 nan 8.290 nan 0.000 0.541 8 T N -1.731 112.677 114.554 -0.243 0.000 2.829 8 T HA 0.781 5.131 4.350 -0.000 0.000 0.282 8 T C -0.941 173.598 174.700 -0.269 0.000 0.990 8 T CA -0.437 61.604 62.100 -0.098 0.000 1.028 8 T CB 1.514 70.360 68.868 -0.037 0.000 0.951 8 T HN 0.708 nan 8.240 nan 0.000 0.460 9 Y N -0.267 120.149 120.300 0.194 0.000 2.562 9 Y HA 0.465 5.016 4.550 0.000 0.000 0.345 9 Y C 0.237 176.268 175.900 0.220 0.000 1.045 9 Y CA -1.254 56.977 58.100 0.219 0.000 1.028 9 Y CB 1.972 40.632 38.460 0.333 0.000 1.297 9 Y HN 0.680 nan 8.280 nan 0.000 0.463 10 E N 2.252 122.661 120.200 0.348 0.000 2.283 10 E HA 0.472 4.822 4.350 -0.000 0.000 0.278 10 E C -1.087 175.616 176.600 0.171 0.000 1.027 10 E CA -0.383 56.185 56.400 0.279 0.000 0.843 10 E CB 1.312 31.131 29.700 0.199 0.000 1.062 10 E HN 0.392 nan 8.360 nan 0.000 0.401 11 I N 3.263 123.870 120.570 0.061 0.000 2.355 11 I HA 0.243 4.413 4.170 -0.000 0.000 0.288 11 I C -0.815 175.341 176.117 0.064 0.000 0.999 11 I CA -0.768 60.376 61.300 -0.260 0.000 1.163 11 I CB 1.443 39.044 38.000 -0.666 0.000 1.316 11 I HN 0.153 nan 8.210 nan 0.000 0.454 12 V N 8.450 128.489 119.914 0.207 0.000 2.487 12 V HA 0.388 4.508 4.120 -0.000 0.000 0.298 12 V C -2.195 174.092 176.094 0.323 0.000 1.028 12 V CA -1.841 60.641 62.300 0.303 0.000 0.860 12 V CB 2.006 33.993 31.823 0.273 0.000 0.991 12 V HN 0.546 nan 8.190 nan 0.000 0.427 13 P HA 0.039 nan 4.420 nan 0.000 0.271 13 P C 0.106 177.294 177.300 -0.187 0.000 1.220 13 P CA 0.029 62.851 63.100 -0.464 0.000 0.768 13 P CB 0.850 32.285 31.700 -0.440 0.000 0.848 14 Y N 4.257 124.275 120.300 -0.469 0.000 2.165 14 Y HA -0.236 4.314 4.550 0.000 0.000 0.286 14 Y C 2.170 178.009 175.900 -0.100 0.000 1.155 14 Y CA 1.876 59.787 58.100 -0.314 0.000 1.164 14 Y CB -0.376 37.803 38.460 -0.469 0.000 0.978 14 Y HN 0.367 nan 8.280 nan 0.000 0.513 15 Q N -0.552 119.142 119.800 -0.176 0.000 2.378 15 Q HA 0.147 4.487 4.340 -0.000 0.000 0.205 15 Q C 0.260 176.166 176.000 -0.157 0.000 0.954 15 Q CA 0.695 56.384 55.803 -0.190 0.000 0.901 15 Q CB 0.194 28.893 28.738 -0.064 0.000 0.981 15 Q HN 0.456 nan 8.270 nan 0.000 0.483 16 A N 1.162 123.911 122.820 -0.119 0.000 3.370 16 A HA 0.277 4.597 4.320 -0.000 0.000 0.295 16 A C -2.202 175.358 177.584 -0.040 0.000 1.030 16 A CA -1.007 50.976 52.037 -0.091 0.000 0.883 16 A CB 0.510 19.456 19.000 -0.089 0.000 1.191 16 A HN -0.071 nan 8.150 nan 0.000 0.507 17 P HA -0.113 nan 4.420 nan 0.000 0.234 17 P C 1.245 178.532 177.300 -0.021 0.000 1.167 17 P CA 1.487 64.587 63.100 -0.000 0.000 0.763 17 P CB -0.028 31.634 31.700 -0.063 0.000 0.835 18 S N -1.561 114.116 115.700 -0.040 0.000 2.607 18 S HA 0.066 4.536 4.470 -0.000 0.000 0.224 18 S C 0.759 175.348 174.600 -0.018 0.000 0.969 18 S CA 0.021 58.197 58.200 -0.040 0.000 0.927 18 S CB -0.824 62.337 63.200 -0.065 0.000 0.772 18 S HN 0.060 nan 8.310 nan 0.000 0.533 19 L N 1.528 122.759 121.223 0.013 0.000 2.301 19 L HA 0.652 4.992 4.340 -0.000 0.000 0.264 19 L C -0.510 176.435 176.870 0.124 0.000 1.016 19 L CA -1.140 53.737 54.840 0.061 0.000 0.821 19 L CB 1.497 43.596 42.059 0.066 0.000 1.346 19 L HN 0.243 nan 8.230 nan 0.000 0.429 20 N N 0.091 118.904 118.700 0.188 0.000 2.902 20 N HA 0.457 5.197 4.740 -0.000 0.000 0.268 20 N C -1.416 174.273 175.510 0.299 0.000 1.450 20 N CA -0.833 52.358 53.050 0.236 0.000 0.819 20 N CB 1.063 39.681 38.487 0.218 0.000 1.540 20 N HN 0.421 nan 8.380 nan 0.000 0.545 21 L N 0.945 122.346 121.223 0.297 0.000 2.319 21 L HA 0.456 4.796 4.340 -0.000 0.000 0.280 21 L C -0.461 176.709 176.870 0.499 0.000 1.099 21 L CA 0.209 55.214 54.840 0.275 0.000 0.828 21 L CB -0.339 41.667 42.059 -0.089 0.000 1.150 21 L HN 0.756 nan 8.230 nan 0.000 0.442 22 N N 4.178 123.155 118.700 0.461 0.000 2.371 22 N HA 0.460 5.199 4.740 -0.000 0.000 0.291 22 N C -1.335 174.423 175.510 0.412 0.000 1.053 22 N CA -0.439 52.857 53.050 0.409 0.000 0.870 22 N CB 2.125 40.808 38.487 0.328 0.000 1.503 22 N HN 0.688 nan 8.380 nan 0.000 0.485 23 A N 4.174 127.181 122.820 0.313 0.000 2.395 23 A HA 0.126 4.446 4.320 -0.000 0.000 0.286 23 A C 0.103 177.802 177.584 0.193 0.000 1.193 23 A CA -0.652 51.549 52.037 0.274 0.000 0.852 23 A CB -0.185 18.904 19.000 0.148 0.000 1.118 23 A HN 0.708 nan 8.150 nan 0.000 0.524 24 W N 2.960 124.277 121.300 0.029 0.000 2.397 24 W HA 0.122 4.782 4.660 0.000 0.000 0.327 24 W C 0.163 176.651 176.519 -0.051 0.000 1.421 24 W CA 0.990 58.311 57.345 -0.040 0.000 1.288 24 W CB 0.047 29.504 29.460 -0.006 0.000 1.312 24 W HN 1.070 nan 8.180 nan 0.000 0.559 25 E N 2.025 121.906 120.200 -0.532 0.000 4.155 25 E HA -0.223 4.127 4.350 -0.000 0.000 0.367 25 E C 0.979 177.442 176.600 -0.228 0.000 0.631 25 E CA 0.766 56.926 56.400 -0.400 0.000 1.351 25 E CB -1.631 27.945 29.700 -0.208 0.000 1.759 25 E HN 0.905 nan 8.360 nan 0.000 0.401 26 G N 1.429 110.133 108.800 -0.159 0.000 2.305 26 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.287 26 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.287 26 G C 0.027 174.930 174.900 0.006 0.000 1.036 26 G CA 1.354 46.375 45.100 -0.130 0.000 0.887 26 G HN 0.221 nan 8.290 nan 0.000 0.505 27 K N -1.093 119.361 120.400 0.090 0.000 2.132 27 K HA 0.605 4.925 4.320 -0.000 0.000 0.241 27 K C 1.377 178.079 176.600 0.170 0.000 1.000 27 K CA -0.941 55.427 56.287 0.135 0.000 0.911 27 K CB 1.105 33.648 32.500 0.073 0.000 1.093 27 K HN 0.056 nan 8.250 nan 0.000 0.460 28 L N 0.542 121.827 121.223 0.104 0.000 2.558 28 L HA 0.050 4.390 4.340 -0.000 0.000 0.225 28 L C 0.664 177.629 176.870 0.158 0.000 1.128 28 L CA 0.179 55.040 54.840 0.036 0.000 0.868 28 L CB -0.152 41.869 42.059 -0.063 0.000 1.006 28 L HN 0.633 nan 8.230 nan 0.000 0.454 29 E N 2.523 122.796 120.200 0.122 0.000 2.376 29 E HA 0.092 4.442 4.350 -0.000 0.000 0.266 29 E C -2.120 174.524 176.600 0.074 0.000 1.009 29 E CA -1.779 54.676 56.400 0.093 0.000 0.902 29 E CB 0.489 30.218 29.700 0.047 0.000 0.972 29 E HN -0.053 nan 8.360 nan 0.000 0.439 30 P HA 0.182 nan 4.420 nan 0.000 0.272 30 P C 0.326 177.489 177.300 -0.228 0.000 1.230 30 P CA 0.433 63.225 63.100 -0.513 0.000 0.788 30 P CB 0.871 31.997 31.700 -0.956 0.000 0.949 31 G N -0.437 108.248 108.800 -0.193 0.000 2.163 31 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.213 31 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.213 31 G C 0.371 175.286 174.900 0.024 0.000 0.991 31 G CA -0.003 45.056 45.100 -0.068 0.000 0.653 31 G HN 0.830 nan 8.290 nan 0.000 0.518 32 A N 0.221 123.083 122.820 0.071 0.000 2.540 32 A HA 0.593 4.913 4.320 -0.000 0.000 0.239 32 A C 1.276 178.950 177.584 0.149 0.000 1.061 32 A CA 0.593 52.712 52.037 0.137 0.000 0.758 32 A CB 0.249 19.357 19.000 0.181 0.000 0.991 32 A HN 1.960 nan 8.150 nan 0.000 0.502 33 V N 1.263 121.265 119.914 0.147 0.000 3.133 33 V HA 0.651 4.771 4.120 -0.000 0.000 0.305 33 V C 0.197 176.401 176.094 0.182 0.000 1.084 33 V CA -0.603 61.768 62.300 0.120 0.000 1.089 33 V CB 1.105 32.948 31.823 0.033 0.000 1.073 33 V HN 0.658 nan 8.190 nan 0.000 0.477 34 V N 3.873 123.872 119.914 0.142 0.000 2.495 34 V HA 0.676 4.796 4.120 -0.000 0.000 0.298 34 V C 0.198 176.363 176.094 0.118 0.000 1.031 34 V CA -0.562 61.851 62.300 0.188 0.000 0.871 34 V CB 1.393 33.305 31.823 0.149 0.000 0.988 34 V HN 1.042 nan 8.190 nan 0.000 0.432 35 R N 1.304 121.923 120.500 0.198 0.000 2.855 35 R HA 0.637 4.977 4.340 -0.000 0.000 0.266 35 R C -0.410 176.061 176.300 0.285 0.000 1.034 35 R CA -0.802 55.382 56.100 0.140 0.000 0.944 35 R CB 2.195 32.442 30.300 -0.088 0.000 1.219 35 R HN 0.796 nan 8.270 nan 0.000 0.474 36 T N -1.449 113.259 114.554 0.256 0.000 2.899 36 T HA 0.348 4.698 4.350 -0.000 0.000 0.295 36 T C -0.618 174.360 174.700 0.463 0.000 1.033 36 T CA -0.129 62.157 62.100 0.309 0.000 1.084 36 T CB 0.745 69.737 68.868 0.207 0.000 0.979 36 T HN 0.499 nan 8.240 nan 0.000 0.532 37 Y N -0.225 120.222 120.300 0.245 0.000 2.581 37 Y HA 0.369 4.919 4.550 -0.000 0.000 0.337 37 Y C -0.104 175.879 175.900 0.139 0.000 1.108 37 Y CA -0.878 57.360 58.100 0.230 0.000 1.033 37 Y CB 1.463 40.065 38.460 0.236 0.000 1.318 37 Y HN 0.971 nan 8.280 nan 0.000 0.459 38 T N 5.016 119.309 114.554 -0.435 0.000 2.867 38 T HA 0.019 4.369 4.350 -0.000 0.000 0.290 38 T C 1.244 175.899 174.700 -0.076 0.000 1.025 38 T CA 0.451 62.368 62.100 -0.305 0.000 1.146 38 T CB 0.333 68.894 68.868 -0.512 0.000 1.024 38 T HN 0.639 nan 8.240 nan 0.000 0.519 39 R N 2.188 122.683 120.500 -0.009 0.000 2.073 39 R HA 0.223 4.563 4.340 -0.000 0.000 0.229 39 R C 1.652 177.971 176.300 0.032 0.000 1.120 39 R CA 0.701 56.829 56.100 0.046 0.000 0.967 39 R CB -0.401 29.923 30.300 0.041 0.000 0.862 39 R HN 0.982 nan 8.270 nan 0.000 0.436 40 G N 1.113 109.911 108.800 -0.003 0.000 2.725 40 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.220 40 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.220 40 G C -0.208 174.693 174.900 0.002 0.000 1.357 40 G CA 0.040 45.139 45.100 -0.001 0.000 0.866 40 G HN 0.375 nan 8.290 nan 0.000 0.548 41 D N -0.101 120.299 120.400 0.000 0.000 2.216 41 D HA 0.054 4.694 4.640 -0.000 0.000 0.208 41 D C 1.064 177.368 176.300 0.007 0.000 0.960 41 D CA 1.803 55.803 54.000 0.001 0.000 0.861 41 D CB -0.031 40.767 40.800 -0.003 0.000 0.985 41 D HN 0.865 nan 8.370 nan 0.000 0.493 42 K N 1.170 121.575 120.400 0.007 0.000 2.426 42 K HA 0.462 4.782 4.320 -0.000 0.000 0.254 42 K C -2.992 173.616 176.600 0.014 0.000 0.936 42 K CA -1.836 54.456 56.287 0.009 0.000 0.801 42 K CB 2.276 34.777 32.500 0.001 0.000 1.139 42 K HN -0.122 nan 8.250 nan 0.000 0.424 43 P HA 0.018 nan 4.420 nan 0.000 0.275 43 P C -0.183 177.118 177.300 0.000 0.000 1.228 43 P CA -0.212 62.907 63.100 0.031 0.000 0.786 43 P CB 0.871 32.603 31.700 0.053 0.000 0.927 44 S N 0.793 116.487 115.700 -0.011 0.000 2.603 44 S HA 0.103 4.573 4.470 -0.000 0.000 0.268 44 S C 0.751 175.294 174.600 -0.094 0.000 1.317 44 S CA -0.463 57.699 58.200 -0.063 0.000 1.012 44 S CB 0.415 63.562 63.200 -0.089 0.000 0.926 44 S HN 0.336 nan 8.310 nan 0.000 0.539 45 D N 1.269 121.593 120.400 -0.126 0.000 2.264 45 D HA -0.113 4.527 4.640 -0.000 0.000 0.208 45 D C 1.678 177.869 176.300 -0.181 0.000 0.966 45 D CA 1.016 54.945 54.000 -0.118 0.000 0.864 45 D CB -0.381 40.389 40.800 -0.049 0.000 0.933 45 D HN 0.778 nan 8.370 nan 0.000 0.499 46 N N 0.550 119.120 118.700 -0.217 0.000 2.515 46 N HA -0.045 4.695 4.740 -0.000 0.000 0.185 46 N C 0.819 176.162 175.510 -0.278 0.000 1.109 46 N CA 0.494 53.401 53.050 -0.240 0.000 0.903 46 N CB 0.130 38.495 38.487 -0.203 0.000 0.969 46 N HN 0.025 nan 8.380 nan 0.000 0.450 47 A N -0.179 122.528 122.820 -0.189 0.000 2.594 47 A HA 0.286 4.606 4.320 -0.000 0.000 0.287 47 A C 0.104 177.654 177.584 -0.056 0.000 1.227 47 A CA -0.501 51.521 52.037 -0.025 0.000 0.952 47 A CB 0.227 19.293 19.000 0.110 0.000 1.161 47 A HN 0.097 nan 8.150 nan 0.000 0.524 48 K N -0.642 119.566 120.400 -0.319 0.000 2.318 48 K HA 0.551 4.871 4.320 -0.000 0.000 0.249 48 K C -1.866 174.464 176.600 -0.451 0.000 0.942 48 K CA -0.384 55.801 56.287 -0.170 0.000 0.808 48 K CB 1.884 34.342 32.500 -0.070 0.000 1.189 48 K HN 0.353 nan 8.250 nan 0.000 0.428 49 W N 1.456 122.813 121.300 0.095 0.000 2.839 49 W HA 0.232 4.892 4.660 0.000 0.000 0.334 49 W C -0.424 176.185 176.519 0.150 0.000 1.064 49 W CA -0.648 56.760 57.345 0.104 0.000 1.236 49 W CB 1.667 31.166 29.460 0.065 0.000 1.405 49 W HN 0.408 nan 8.180 nan 0.000 0.478 50 Q N 2.273 122.261 119.800 0.312 0.000 2.314 50 Q HA 0.454 4.794 4.340 -0.000 0.000 0.257 50 Q C -1.047 175.131 176.000 0.296 0.000 0.975 50 Q CA -0.128 55.827 55.803 0.253 0.000 0.933 50 Q CB 0.973 29.810 28.738 0.164 0.000 1.195 50 Q HN 0.396 nan 8.270 nan 0.000 0.426 51 V N 3.862 123.972 119.914 0.326 0.000 2.408 51 V HA 0.645 4.765 4.120 -0.000 0.000 0.267 51 V C -0.114 176.132 176.094 0.252 0.000 1.047 51 V CA -0.126 62.324 62.300 0.250 0.000 0.937 51 V CB 0.577 32.517 31.823 0.195 0.000 0.999 51 V HN 0.848 nan 8.190 nan 0.000 0.472 52 A N 5.820 128.810 122.820 0.284 0.000 2.332 52 A HA 0.729 5.049 4.320 -0.000 0.000 0.300 52 A C -0.856 176.913 177.584 0.308 0.000 1.153 52 A CA -0.628 51.555 52.037 0.243 0.000 0.764 52 A CB 1.076 20.151 19.000 0.125 0.000 1.174 52 A HN 0.802 nan 8.150 nan 0.000 0.467 53 L N 4.046 125.433 121.223 0.273 0.000 2.410 53 L HA 0.400 4.740 4.340 -0.000 0.000 0.273 53 L C 0.949 177.799 176.870 -0.033 0.000 1.152 53 L CA 0.757 55.626 54.840 0.050 0.000 0.855 53 L CB 1.270 43.343 42.059 0.023 0.000 1.129 53 L HN 0.797 nan 8.230 nan 0.000 0.463 54 V N 1.752 121.598 119.914 -0.112 0.000 3.539 54 V HA 0.771 4.891 4.120 -0.000 0.000 0.262 54 V C 0.461 176.497 176.094 -0.097 0.000 1.381 54 V CA 0.460 62.709 62.300 -0.085 0.000 1.060 54 V CB -0.406 31.369 31.823 -0.079 0.000 0.842 54 V HN 0.917 nan 8.190 nan 0.000 0.445 55 A N -0.864 121.871 122.820 -0.142 0.000 2.604 55 A HA 0.830 5.150 4.320 -0.000 0.000 0.295 55 A C 0.281 177.781 177.584 -0.142 0.000 1.067 55 A CA 0.161 52.129 52.037 -0.115 0.000 0.683 55 A CB 0.819 19.763 19.000 -0.094 0.000 1.281 55 A HN 1.996 nan 8.150 nan 0.000 0.407 56 G N 0.141 108.883 108.800 -0.097 0.000 2.645 56 G HA2 0.439 4.399 3.960 -0.000 0.000 0.239 56 G HA3 0.439 4.399 3.960 -0.000 0.000 0.239 56 G C 0.038 174.887 174.900 -0.086 0.000 1.331 56 G CA 0.401 45.450 45.100 -0.086 0.000 0.890 56 G HN 2.790 nan 8.290 nan 0.000 0.572 57 S N -1.712 113.949 115.700 -0.063 0.000 2.595 57 S HA 0.905 5.375 4.470 -0.000 0.000 0.270 57 S C 0.666 175.264 174.600 -0.004 0.000 1.145 57 S CA 0.584 58.764 58.200 -0.034 0.000 0.825 57 S CB 1.211 64.402 63.200 -0.014 0.000 1.107 57 S HN 3.184 nan 8.310 nan 0.000 0.461 58 G N 1.229 110.050 108.800 0.035 0.000 2.693 58 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.226 58 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.226 58 G C -0.157 174.795 174.900 0.087 0.000 1.354 58 G CA 0.453 45.590 45.100 0.060 0.000 0.873 58 G HN 0.767 nan 8.290 nan 0.000 0.562 59 D N 0.170 120.624 120.400 0.089 0.000 2.265 59 D HA -0.067 4.573 4.640 -0.000 0.000 0.208 59 D C 2.718 179.063 176.300 0.074 0.000 0.977 59 D CA 2.018 56.081 54.000 0.104 0.000 0.871 59 D CB -0.241 40.611 40.800 0.087 0.000 0.925 59 D HN 0.722 nan 8.370 nan 0.000 0.485 60 S N -0.452 115.270 115.700 0.036 0.000 2.562 60 S HA 0.249 4.719 4.470 -0.000 0.000 0.221 60 S C 1.094 175.675 174.600 -0.032 0.000 0.975 60 S CA -0.020 58.184 58.200 0.006 0.000 0.918 60 S CB -0.031 63.166 63.200 -0.005 0.000 0.772 60 S HN 0.208 nan 8.310 nan 0.000 0.531 61 A N 1.478 124.269 122.820 -0.049 0.000 2.555 61 A HA 0.301 4.621 4.320 -0.000 0.000 0.233 61 A C 0.235 177.634 177.584 -0.309 0.000 1.060 61 A CA 0.096 52.012 52.037 -0.201 0.000 0.759 61 A CB 0.020 18.869 19.000 -0.251 0.000 0.995 61 A HN 0.625 nan 8.150 nan 0.000 0.506 62 E N -0.262 119.690 120.200 -0.413 0.000 2.212 62 E HA 0.569 4.919 4.350 -0.000 0.000 0.268 62 E C -1.786 174.550 176.600 -0.439 0.000 0.902 62 E CA -0.217 56.011 56.400 -0.287 0.000 0.779 62 E CB 1.712 31.320 29.700 -0.154 0.000 1.172 62 E HN 0.609 nan 8.360 nan 0.000 0.409 63 Y N 0.713 121.044 120.300 0.052 0.000 2.512 63 Y HA 0.376 4.926 4.550 -0.000 0.000 0.348 63 Y C -0.264 175.697 175.900 0.102 0.000 0.990 63 Y CA -0.921 57.221 58.100 0.070 0.000 1.033 63 Y CB 1.256 39.767 38.460 0.085 0.000 1.259 63 Y HN 0.289 nan 8.280 nan 0.000 0.461 64 L N 3.788 125.133 121.223 0.203 0.000 2.375 64 L HA 0.463 4.802 4.340 -0.000 0.000 0.271 64 L C -0.536 176.462 176.870 0.213 0.000 1.107 64 L CA -0.405 54.509 54.840 0.124 0.000 0.806 64 L CB 0.809 42.738 42.059 -0.217 0.000 1.146 64 L HN 0.515 nan 8.230 nan 0.000 0.447 65 I N 4.261 124.972 120.570 0.236 0.000 2.428 65 I HA 0.337 4.507 4.170 -0.000 0.000 0.279 65 I C -0.439 175.937 176.117 0.431 0.000 1.040 65 I CA -0.127 61.292 61.300 0.198 0.000 1.171 65 I CB 0.912 38.812 38.000 -0.167 0.000 1.312 65 I HN 0.401 nan 8.210 nan 0.000 0.470 66 I N 5.246 126.096 120.570 0.467 0.000 2.321 66 I HA 0.209 4.379 4.170 -0.000 0.000 0.291 66 I C 0.569 176.910 176.117 0.373 0.000 0.998 66 I CA -0.514 61.080 61.300 0.490 0.000 1.227 66 I CB 1.064 39.284 38.000 0.367 0.000 1.368 66 I HN 0.555 nan 8.210 nan 0.000 0.466 67 N N 4.773 123.603 118.700 0.216 0.000 2.447 67 N HA 0.002 4.742 4.740 -0.000 0.000 0.263 67 N C 0.943 176.327 175.510 -0.209 0.000 1.226 67 N CA 0.037 52.873 53.050 -0.357 0.000 0.906 67 N CB 1.523 39.779 38.487 -0.384 0.000 1.060 67 N HN 0.427 nan 8.380 nan 0.000 0.468 68 V N 3.428 123.179 119.914 -0.271 0.000 2.407 68 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 68 V C 1.998 178.036 176.094 -0.094 0.000 1.055 68 V CA 1.752 63.974 62.300 -0.129 0.000 1.049 68 V CB -0.891 30.866 31.823 -0.110 0.000 0.662 68 V HN 0.751 nan 8.190 nan 0.000 0.455 69 H N 0.919 119.860 119.070 -0.214 0.000 2.333 69 H HA -0.086 4.470 4.556 -0.000 0.000 0.302 69 H C 2.415 177.645 175.328 -0.165 0.000 1.075 69 H CA 2.019 57.968 56.048 -0.165 0.000 1.348 69 H CB -0.059 29.605 29.762 -0.164 0.000 1.393 69 H HN 0.511 nan 8.280 nan 0.000 0.509 70 S N -1.578 113.954 115.700 -0.279 0.000 2.486 70 S HA 0.184 4.654 4.470 -0.000 0.000 0.220 70 S C 1.918 176.177 174.600 -0.568 0.000 1.011 70 S CA 0.498 58.457 58.200 -0.401 0.000 0.921 70 S CB 0.035 63.152 63.200 -0.137 0.000 0.785 70 S HN 0.780 nan 8.310 nan 0.000 0.517 71 G N 0.177 108.767 108.800 -0.350 0.000 2.162 71 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.260 71 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.260 71 G C -0.140 174.579 174.900 -0.302 0.000 0.976 71 G CA 0.603 45.535 45.100 -0.280 0.000 0.655 71 G HN 0.555 nan 8.290 nan 0.000 0.533 72 Y N -0.373 119.885 120.300 -0.070 0.000 2.316 72 Y HA 0.678 5.228 4.550 -0.000 0.000 0.324 72 Y C 0.678 176.669 175.900 0.151 0.000 1.267 72 Y CA -1.465 56.529 58.100 -0.178 0.000 1.311 72 Y CB 0.439 38.830 38.460 -0.114 0.000 1.267 72 Y HN 0.029 nan 8.280 nan 0.000 0.516 73 F N 1.882 122.050 119.950 0.364 0.000 2.408 73 F HA 0.286 4.813 4.527 -0.000 0.000 0.344 73 F C -0.066 175.937 175.800 0.339 0.000 1.112 73 F CA -1.770 56.426 58.000 0.326 0.000 1.096 73 F CB 0.341 39.499 39.000 0.264 0.000 1.129 73 F HN 0.191 nan 8.300 nan 0.000 0.486 74 L N 3.337 124.881 121.223 0.535 0.000 2.601 74 L HA 0.202 4.542 4.340 -0.000 0.000 0.277 74 L C 0.021 177.226 176.870 0.559 0.000 1.219 74 L CA 1.159 56.207 54.840 0.346 0.000 0.915 74 L CB -0.319 41.678 42.059 -0.104 0.000 1.160 74 L HN 0.704 nan 8.230 nan 0.000 0.494 75 T N 4.566 119.388 114.554 0.447 0.000 2.933 75 T HA 0.730 5.080 4.350 -0.000 0.000 0.305 75 T C -0.740 174.145 174.700 0.309 0.000 1.092 75 T CA -0.256 62.066 62.100 0.369 0.000 1.008 75 T CB 1.611 70.612 68.868 0.222 0.000 1.102 75 T HN 0.795 nan 8.240 nan 0.000 0.469 76 A N 1.598 124.531 122.820 0.189 0.000 2.290 76 A HA 0.634 4.954 4.320 -0.000 0.000 0.310 76 A C 1.260 178.861 177.584 0.028 0.000 1.202 76 A CA -0.354 51.752 52.037 0.114 0.000 0.837 76 A CB 0.384 19.404 19.000 0.033 0.000 1.139 76 A HN 0.950 nan 8.150 nan 0.000 0.509 77 T N -0.008 114.562 114.554 0.027 0.000 3.046 77 T HA 0.302 4.652 4.350 -0.000 0.000 0.242 77 T C 0.590 175.243 174.700 -0.079 0.000 1.018 77 T CA 0.572 62.657 62.100 -0.025 0.000 1.131 77 T CB -0.055 68.800 68.868 -0.023 0.000 0.904 77 T HN 0.577 nan 8.240 nan 0.000 0.459 78 K N 0.807 121.150 120.400 -0.095 0.000 2.502 78 K HA 0.378 4.698 4.320 -0.000 0.000 0.257 78 K C -1.150 175.459 176.600 0.014 0.000 0.938 78 K CA -0.779 55.411 56.287 -0.161 0.000 0.819 78 K CB 2.574 34.729 32.500 -0.575 0.000 1.333 78 K HN 0.044 nan 8.250 nan 0.000 0.434 79 E N 1.859 122.088 120.200 0.049 0.000 2.413 79 E HA -0.079 4.271 4.350 -0.000 0.000 0.263 79 E C -0.109 176.638 176.600 0.245 0.000 1.015 79 E CA 0.638 57.106 56.400 0.113 0.000 0.916 79 E CB 0.378 30.118 29.700 0.066 0.000 0.947 79 E HN 0.645 nan 8.360 nan 0.000 0.440 80 N N 2.252 121.050 118.700 0.163 0.000 2.714 80 N HA -0.219 4.521 4.740 -0.000 0.000 0.250 80 N C -1.612 173.918 175.510 0.033 0.000 1.117 80 N CA 1.164 54.271 53.050 0.095 0.000 0.719 80 N CB -1.333 37.178 38.487 0.039 0.000 1.081 80 N HN 0.461 nan 8.380 nan 0.000 0.557 81 H N -0.477 118.606 119.070 0.021 0.000 2.771 81 H HA 0.533 5.089 4.556 -0.000 0.000 0.367 81 H C 0.244 175.588 175.328 0.027 0.000 1.172 81 H CA -0.596 55.463 56.048 0.018 0.000 1.186 81 H CB 1.024 30.795 29.762 0.016 0.000 1.790 81 H HN 0.150 nan 8.280 nan 0.000 0.556 82 I N 2.341 122.991 120.570 0.134 0.000 2.752 82 I HA 0.030 4.200 4.170 -0.000 0.000 0.287 82 I C 0.106 176.285 176.117 0.102 0.000 1.188 82 I CA -0.183 61.165 61.300 0.080 0.000 1.427 82 I CB 0.248 38.269 38.000 0.035 0.000 1.365 82 I HN 0.422 nan 8.210 nan 0.000 0.585 83 V N 4.457 124.425 119.914 0.089 0.000 3.036 83 V HA 0.791 4.911 4.120 -0.000 0.000 0.308 83 V C 0.013 176.170 176.094 0.104 0.000 1.070 83 V CA 0.055 62.421 62.300 0.110 0.000 1.056 83 V CB 1.271 33.153 31.823 0.099 0.000 1.084 83 V HN 0.898 nan 8.190 nan 0.000 0.471 84 S N 0.570 116.350 115.700 0.132 0.000 2.688 84 S HA 0.680 5.150 4.470 -0.000 0.000 0.275 84 S C -0.282 174.428 174.600 0.184 0.000 1.175 84 S CA -0.077 58.207 58.200 0.140 0.000 0.818 84 S CB 1.498 64.756 63.200 0.097 0.000 1.157 84 S HN 1.797 nan 8.310 nan 0.000 0.482 85 T N -0.808 113.855 114.554 0.180 0.000 3.390 85 T HA 0.548 4.897 4.350 -0.000 0.000 0.351 85 T C -2.762 171.952 174.700 0.024 0.000 1.759 85 T CA -1.555 60.670 62.100 0.209 0.000 1.561 85 T CB 0.282 69.349 68.868 0.332 0.000 1.011 85 T HN 0.467 nan 8.240 nan 0.000 0.689 86 P HA 0.163 nan 4.420 nan 0.000 0.274 86 P C -0.340 176.753 177.300 -0.346 0.000 1.256 86 P CA -0.456 62.529 63.100 -0.192 0.000 0.795 86 P CB 0.800 32.454 31.700 -0.076 0.000 1.038 87 Q N 0.963 120.474 119.800 -0.481 0.000 2.286 87 Q HA 0.435 4.775 4.340 -0.000 0.000 0.267 87 Q C -0.884 175.034 176.000 -0.136 0.000 1.028 87 Q CA 0.040 55.637 55.803 -0.343 0.000 0.901 87 Q CB -0.067 28.505 28.738 -0.276 0.000 1.183 87 Q HN 0.442 nan 8.270 nan 0.000 0.392 88 I N 2.045 122.569 120.570 -0.076 0.000 2.918 88 I HA 0.218 4.388 4.170 -0.000 0.000 0.301 88 I C -0.944 175.269 176.117 0.159 0.000 1.312 88 I CA -0.590 60.740 61.300 0.050 0.000 1.007 88 I CB 2.417 40.480 38.000 0.105 0.000 1.281 88 I HN 0.673 nan 8.210 nan 0.000 0.440 89 S N 6.273 122.068 115.700 0.158 0.000 2.560 89 S HA 0.262 4.732 4.470 -0.000 0.000 0.284 89 S C -1.539 173.240 174.600 0.298 0.000 1.327 89 S CA -0.812 57.507 58.200 0.198 0.000 1.055 89 S CB 0.861 64.125 63.200 0.108 0.000 0.868 89 S HN 0.534 nan 8.310 nan 0.000 0.506 90 P HA -0.031 nan 4.420 nan 0.000 0.230 90 P C 0.991 178.309 177.300 0.030 0.000 1.158 90 P CA 1.002 64.177 63.100 0.125 0.000 0.769 90 P CB -0.413 31.325 31.700 0.062 0.000 0.807 91 T N -5.419 109.167 114.554 0.053 0.000 3.086 91 T HA 0.054 4.404 4.350 -0.000 0.000 0.250 91 T C 0.660 175.364 174.700 0.006 0.000 1.074 91 T CA -0.291 61.817 62.100 0.013 0.000 0.988 91 T CB -0.490 68.387 68.868 0.014 0.000 0.988 91 T HN -0.082 nan 8.240 nan 0.000 0.530 92 D N 3.432 123.850 120.400 0.031 0.000 2.371 92 D HA 0.107 4.747 4.640 -0.000 0.000 0.256 92 D C -1.246 175.032 176.300 -0.037 0.000 1.193 92 D CA -1.852 52.153 54.000 0.008 0.000 0.881 92 D CB 1.911 42.734 40.800 0.040 0.000 1.143 92 D HN 0.091 nan 8.370 nan 0.000 0.473 93 P HA -0.123 nan 4.420 nan 0.000 0.223 93 P C 1.146 178.324 177.300 -0.203 0.000 1.151 93 P CA 0.637 63.662 63.100 -0.124 0.000 0.787 93 P CB 0.095 31.729 31.700 -0.109 0.000 0.788 94 S N -0.447 115.154 115.700 -0.166 0.000 2.515 94 S HA 0.085 4.555 4.470 -0.000 0.000 0.231 94 S C 1.819 176.272 174.600 -0.246 0.000 0.987 94 S CA 0.688 58.754 58.200 -0.223 0.000 0.936 94 S CB -0.877 62.252 63.200 -0.118 0.000 0.766 94 S HN 0.134 nan 8.310 nan 0.000 0.528 95 A N 0.784 123.526 122.820 -0.129 0.000 2.387 95 A HA 0.428 4.748 4.320 -0.000 0.000 0.234 95 A C 0.753 178.283 177.584 -0.091 0.000 1.253 95 A CA -0.606 51.449 52.037 0.030 0.000 0.894 95 A CB 0.130 19.263 19.000 0.221 0.000 0.963 95 A HN 0.438 nan 8.150 nan 0.000 0.508 96 R N -1.277 119.003 120.500 -0.368 0.000 2.589 96 R HA 0.548 4.888 4.340 -0.000 0.000 0.293 96 R C -1.780 174.191 176.300 -0.548 0.000 0.963 96 R CA -0.349 55.590 56.100 -0.267 0.000 0.905 96 R CB 1.296 31.498 30.300 -0.163 0.000 1.144 96 R HN 0.436 nan 8.270 nan 0.000 0.459 97 W N 0.159 121.463 121.300 0.006 0.000 3.032 97 W HA 0.319 4.979 4.660 -0.000 0.000 0.335 97 W C -0.211 176.337 176.519 0.048 0.000 1.154 97 W CA -0.642 56.704 57.345 0.002 0.000 1.204 97 W CB 1.897 31.338 29.460 -0.033 0.000 1.416 97 W HN 0.493 nan 8.180 nan 0.000 0.521 98 T N -0.407 114.294 114.554 0.245 0.000 2.895 98 T HA 0.835 5.185 4.350 -0.000 0.000 0.283 98 T C -0.852 173.917 174.700 0.115 0.000 1.014 98 T CA -0.642 61.567 62.100 0.182 0.000 1.037 98 T CB 1.269 70.194 68.868 0.094 0.000 1.006 98 T HN 0.341 nan 8.240 nan 0.000 0.468 99 I N 2.062 122.642 120.570 0.015 0.000 2.411 99 I HA 0.446 4.616 4.170 -0.000 0.000 0.284 99 I C -0.244 175.836 176.117 -0.063 0.000 1.012 99 I CA -0.762 60.385 61.300 -0.256 0.000 1.119 99 I CB 1.635 39.003 38.000 -1.052 0.000 1.261 99 I HN 0.555 nan 8.210 nan 0.000 0.448 100 K N 6.764 127.227 120.400 0.105 0.000 2.422 100 K HA 0.526 4.846 4.320 -0.000 0.000 0.251 100 K C -2.724 174.009 176.600 0.221 0.000 0.933 100 K CA -1.898 54.494 56.287 0.175 0.000 0.798 100 K CB 2.136 34.694 32.500 0.097 0.000 1.238 100 K HN 0.124 nan 8.250 nan 0.000 0.428 101 P HA -0.103 nan 4.420 nan 0.000 0.264 101 P C -0.088 177.121 177.300 -0.152 0.000 1.183 101 P CA 0.315 63.292 63.100 -0.204 0.000 0.763 101 P CB 0.781 32.397 31.700 -0.140 0.000 0.807 102 A N 3.155 125.831 122.820 -0.241 0.000 1.930 102 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 102 A C 1.048 178.551 177.584 -0.136 0.000 1.175 102 A CA 2.078 54.013 52.037 -0.169 0.000 0.627 102 A CB -0.943 17.909 19.000 -0.247 0.000 0.815 102 A HN 0.627 nan 8.150 nan 0.000 0.443 109 V N 2.249 121.939 119.914 -0.375 0.000 2.604 109 V HA 0.603 4.723 4.120 -0.000 0.000 0.305 109 V C -1.003 174.693 176.094 -0.664 0.000 1.043 109 V CA -0.455 61.615 62.300 -0.385 0.000 0.888 109 V CB 1.299 32.875 31.823 -0.411 0.000 0.995 109 V HN 0.290 nan 8.190 nan 0.000 0.429 110 F N 1.115 121.074 119.950 0.015 0.000 2.588 110 F HA 0.693 5.220 4.527 0.000 0.000 0.314 110 F C 0.519 176.387 175.800 0.113 0.000 1.069 110 F CA -0.698 57.341 58.000 0.065 0.000 0.931 110 F CB 2.392 41.458 39.000 0.110 0.000 1.260 110 F HN 0.535 nan 8.300 nan 0.000 0.465 111 T N -0.485 114.216 114.554 0.245 0.000 2.943 111 T HA 0.801 5.151 4.350 -0.000 0.000 0.284 111 T C -0.638 174.163 174.700 0.168 0.000 1.015 111 T CA -0.637 61.602 62.100 0.230 0.000 1.042 111 T CB 1.429 70.376 68.868 0.130 0.000 1.055 111 T HN 0.448 nan 8.240 nan 0.000 0.500 112 I N 2.709 123.335 120.570 0.094 0.000 2.448 112 I HA 0.333 4.502 4.170 -0.000 0.000 0.281 112 I C -0.459 175.764 176.117 0.177 0.000 1.027 112 I CA -0.842 60.442 61.300 -0.027 0.000 1.111 112 I CB 1.017 38.758 38.000 -0.431 0.000 1.236 112 I HN 0.603 nan 8.210 nan 0.000 0.452 113 N N 5.465 124.337 118.700 0.287 0.000 2.392 113 N HA 0.237 4.977 4.740 -0.000 0.000 0.283 113 N C -0.777 174.878 175.510 0.242 0.000 1.003 113 N CA -0.598 52.608 53.050 0.260 0.000 0.892 113 N CB 2.179 40.743 38.487 0.128 0.000 1.193 113 N HN 0.567 nan 8.380 nan 0.000 0.487 114 N N 1.519 120.235 118.700 0.027 0.000 2.492 114 N HA -0.052 4.688 4.740 -0.000 0.000 0.260 114 N C 1.031 176.362 175.510 -0.298 0.000 1.215 114 N CA 0.172 52.916 53.050 -0.510 0.000 0.923 114 N CB 1.303 39.423 38.487 -0.611 0.000 1.092 114 N HN 0.541 nan 8.380 nan 0.000 0.448 115 K N 1.971 122.151 120.400 -0.367 0.000 2.147 115 K HA -0.045 4.275 4.320 -0.000 0.000 0.205 115 K C 0.023 176.522 176.600 -0.168 0.000 1.049 115 K CA 0.772 56.934 56.287 -0.208 0.000 0.936 115 K CB 0.146 32.525 32.500 -0.202 0.000 0.722 115 K HN 0.348 nan 8.250 nan 0.000 0.446 116 V N 3.068 122.859 119.914 -0.205 0.000 2.370 116 V HA -0.036 4.084 4.120 -0.000 0.000 0.257 116 V C 1.312 177.341 176.094 -0.108 0.000 1.064 116 V CA 0.305 62.522 62.300 -0.139 0.000 0.975 116 V CB 0.684 32.424 31.823 -0.139 0.000 1.067 116 V HN 0.417 nan 8.190 nan 0.000 0.485 117 S N 3.451 119.108 115.700 -0.072 0.000 2.400 117 S HA -0.223 4.247 4.470 -0.000 0.000 0.232 117 S C 1.452 176.032 174.600 -0.033 0.000 1.025 117 S CA 1.315 59.488 58.200 -0.046 0.000 0.993 117 S CB -0.261 62.921 63.200 -0.030 0.000 0.808 117 S HN 0.771 nan 8.310 nan 0.000 0.478 118 E N 1.699 121.878 120.200 -0.036 0.000 2.265 118 E HA 0.064 4.414 4.350 -0.000 0.000 0.196 118 E C 1.781 178.370 176.600 -0.018 0.000 0.996 118 E CA 0.848 57.234 56.400 -0.022 0.000 0.832 118 E CB -0.490 29.195 29.700 -0.025 0.000 0.756 118 E HN 0.552 nan 8.360 nan 0.000 0.491 119 L N -0.629 120.571 121.223 -0.038 0.000 2.418 119 L HA 0.159 4.498 4.340 -0.000 0.000 0.218 119 L C 1.293 178.170 176.870 0.012 0.000 1.125 119 L CA 0.282 55.106 54.840 -0.027 0.000 0.835 119 L CB -0.659 41.351 42.059 -0.082 0.000 0.953 119 L HN 0.321 nan 8.230 nan 0.000 0.454 120 G N 0.725 109.532 108.800 0.011 0.000 2.512 120 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.240 120 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.240 120 G C -0.489 174.476 174.900 0.107 0.000 1.246 120 G CA 0.073 45.204 45.100 0.052 0.000 0.919 120 G HN 0.412 nan 8.290 nan 0.000 0.577 121 Q N -1.116 118.769 119.800 0.143 0.000 2.484 121 Q HA 0.772 5.112 4.340 -0.000 0.000 0.285 121 Q C -0.352 175.766 176.000 0.197 0.000 1.097 121 Q CA -1.221 54.706 55.803 0.206 0.000 0.802 121 Q CB 1.891 30.723 28.738 0.158 0.000 1.444 121 Q HN 0.724 nan 8.270 nan 0.000 0.429 122 L N 1.648 122.956 121.223 0.141 0.000 2.455 122 L HA 0.291 4.631 4.340 -0.000 0.000 0.272 122 L C -0.544 176.540 176.870 0.357 0.000 1.174 122 L CA 0.408 55.289 54.840 0.067 0.000 0.869 122 L CB 0.642 42.432 42.059 -0.449 0.000 1.130 122 L HN 0.754 nan 8.230 nan 0.000 0.474 123 T N 2.242 116.966 114.554 0.283 0.000 2.991 123 T HA 0.285 4.635 4.350 -0.000 0.000 0.303 123 T C -0.362 174.406 174.700 0.112 0.000 1.015 123 T CA -0.490 61.706 62.100 0.161 0.000 1.007 123 T CB 2.031 70.922 68.868 0.039 0.000 1.034 123 T HN 0.129 nan 8.240 nan 0.000 0.446 124 V N 3.897 123.808 119.914 -0.004 0.000 2.455 124 V HA 0.244 4.364 4.120 -0.000 0.000 0.273 124 V C 0.846 176.891 176.094 -0.081 0.000 1.045 124 V CA -0.579 61.706 62.300 -0.025 0.000 0.976 124 V CB 0.714 32.479 31.823 -0.098 0.000 0.993 124 V HN 0.750 nan 8.190 nan 0.000 0.475 125 K N 4.387 124.770 120.400 -0.030 0.000 2.511 125 K HA -0.046 4.273 4.320 -0.000 0.000 0.280 125 K C 0.328 176.920 176.600 -0.014 0.000 1.008 125 K CA 0.310 56.576 56.287 -0.035 0.000 1.050 125 K CB 0.017 32.505 32.500 -0.019 0.000 0.889 125 K HN 0.810 nan 8.250 nan 0.000 0.484 126 D N 3.346 123.750 120.400 0.006 0.000 2.945 126 D HA -0.235 4.405 4.640 -0.000 0.000 0.225 126 D C -0.649 175.809 176.300 0.263 0.000 1.158 126 D CA 1.340 55.421 54.000 0.136 0.000 0.805 126 D CB -1.722 39.131 40.800 0.088 0.000 1.098 126 D HN 0.807 nan 8.370 nan 0.000 0.426 127 Y N -1.857 118.442 120.300 -0.001 0.000 3.491 127 Y HA -0.322 4.227 4.550 -0.000 0.000 0.215 127 Y C 1.141 177.042 175.900 0.002 0.000 1.219 127 Y CA 0.788 58.882 58.100 -0.009 0.000 1.485 127 Y CB -1.988 36.468 38.460 -0.007 0.000 1.450 127 Y HN 0.168 nan 8.280 nan 0.000 0.603 128 S N 0.580 116.347 115.700 0.112 0.000 2.562 128 S HA 0.256 4.726 4.470 -0.000 0.000 0.281 128 S C 1.200 175.847 174.600 0.078 0.000 1.333 128 S CA 0.256 58.528 58.200 0.119 0.000 1.052 128 S CB 0.675 63.938 63.200 0.105 0.000 0.884 128 S HN 0.451 nan 8.310 nan 0.000 0.506 129 T N 1.701 116.307 114.554 0.087 0.000 3.174 129 T HA 0.344 4.694 4.350 -0.000 0.000 0.269 129 T C -0.087 174.476 174.700 -0.229 0.000 1.017 129 T CA -0.204 61.853 62.100 -0.072 0.000 0.899 129 T CB -0.325 68.465 68.868 -0.130 0.000 1.077 129 T HN 0.651 nan 8.240 nan 0.000 0.552 130 H N 0.745 119.826 119.070 0.018 0.000 2.573 130 H HA 0.663 5.219 4.556 -0.000 0.000 0.351 130 H C 0.053 175.410 175.328 0.048 0.000 1.163 130 H CA -0.573 55.489 56.048 0.023 0.000 1.205 130 H CB 1.670 31.446 29.762 0.023 0.000 1.605 130 H HN 0.136 nan 8.280 nan 0.000 0.525 131 S N 0.869 116.658 115.700 0.148 0.000 2.558 131 S HA 0.286 4.756 4.470 -0.000 0.000 0.288 131 S C 1.256 176.007 174.600 0.251 0.000 1.318 131 S CA 0.974 59.269 58.200 0.159 0.000 1.056 131 S CB -0.407 62.812 63.200 0.031 0.000 0.853 131 S HN 1.095 nan 8.310 nan 0.000 0.505 132 G N 2.143 111.152 108.800 0.348 0.000 2.131 132 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.223 132 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.223 132 G C 0.110 175.009 174.900 -0.002 0.000 0.990 132 G CA 0.027 45.259 45.100 0.221 0.000 0.671 132 G HN 1.344 nan 8.290 nan 0.000 0.521 133 A N 0.298 123.156 122.820 0.063 0.000 2.363 133 A HA 0.571 4.890 4.320 -0.000 0.000 0.270 133 A C 0.279 177.854 177.584 -0.015 0.000 1.121 133 A CA -0.130 51.919 52.037 0.021 0.000 0.800 133 A CB 0.401 19.436 19.000 0.058 0.000 1.052 133 A HN 0.249 nan 8.150 nan 0.000 0.493 134 D N 1.228 121.597 120.400 -0.052 0.000 2.455 134 D HA 0.288 4.928 4.640 -0.000 0.000 0.241 134 D C -0.169 176.140 176.300 0.014 0.000 1.138 134 D CA 0.481 54.451 54.000 -0.050 0.000 0.877 134 D CB 0.915 41.678 40.800 -0.061 0.000 1.187 134 D HN 0.139 nan 8.370 nan 0.000 0.451 135 V N 3.943 123.880 119.914 0.038 0.000 2.370 135 V HA 0.284 4.404 4.120 -0.000 0.000 0.279 135 V C 0.467 176.594 176.094 0.054 0.000 1.029 135 V CA -0.643 61.704 62.300 0.079 0.000 0.870 135 V CB 0.766 32.647 31.823 0.097 0.000 0.984 135 V HN 0.291 nan 8.190 nan 0.000 0.451 136 L N 3.723 124.985 121.223 0.066 0.000 2.358 136 L HA 0.649 4.989 4.340 -0.000 0.000 0.268 136 L C 0.417 177.348 176.870 0.101 0.000 1.032 136 L CA -0.544 54.339 54.840 0.071 0.000 0.805 136 L CB 1.897 43.984 42.059 0.046 0.000 1.253 136 L HN 0.676 nan 8.230 nan 0.000 0.452 137 S N 0.325 116.103 115.700 0.130 0.000 2.420 137 S HA 0.805 5.275 4.470 -0.000 0.000 0.313 137 S C -0.448 174.221 174.600 0.115 0.000 1.079 137 S CA -0.658 57.637 58.200 0.159 0.000 1.104 137 S CB 1.278 64.595 63.200 0.194 0.000 0.969 137 S HN 0.735 nan 8.310 nan 0.000 0.471 138 A N 2.778 125.656 122.820 0.096 0.000 2.498 138 A HA 0.849 5.169 4.320 -0.000 0.000 0.298 138 A C 0.191 177.810 177.584 0.057 0.000 1.075 138 A CA -0.878 51.198 52.037 0.065 0.000 0.714 138 A CB 1.124 20.147 19.000 0.038 0.000 1.299 138 A HN 1.348 nan 8.150 nan 0.000 0.407 139 S N 0.988 116.714 115.700 0.044 0.000 2.558 139 S HA 0.444 4.914 4.470 -0.000 0.000 0.288 139 S C 0.613 175.234 174.600 0.034 0.000 1.318 139 S CA 0.017 58.239 58.200 0.036 0.000 1.056 139 S CB 0.478 63.695 63.200 0.029 0.000 0.853 139 S HN 2.074 nan 8.310 nan 0.000 0.505 140 A N 2.674 125.515 122.820 0.035 0.000 2.520 140 A HA 0.309 4.629 4.320 -0.000 0.000 0.245 140 A C 0.964 178.562 177.584 0.023 0.000 1.072 140 A CA -0.298 51.758 52.037 0.031 0.000 0.761 140 A CB 0.037 19.056 19.000 0.031 0.000 1.004 140 A HN 0.833 nan 8.150 nan 0.000 0.499 141 K N 1.324 121.736 120.400 0.020 0.000 2.501 141 K HA 0.080 4.400 4.320 -0.000 0.000 0.204 141 K C 0.451 177.064 176.600 0.022 0.000 1.067 141 K CA 0.853 57.155 56.287 0.025 0.000 1.060 141 K CB 0.220 32.743 32.500 0.039 0.000 0.873 141 K HN 1.362 nan 8.250 nan 0.000 0.540 142 T N -0.813 113.745 114.554 0.007 0.000 3.996 142 T HA -0.250 4.100 4.350 -0.000 0.000 0.348 142 T C 0.080 174.777 174.700 -0.005 0.000 0.757 142 T CA 0.798 62.892 62.100 -0.010 0.000 1.898 142 T CB -2.264 66.598 68.868 -0.011 0.000 1.861 142 T HN 0.296 nan 8.240 nan 0.000 0.821 143 A N -0.137 122.685 122.820 0.004 0.000 2.295 143 A HA 0.672 4.992 4.320 -0.000 0.000 0.318 143 A C 1.095 178.672 177.584 -0.012 0.000 1.134 143 A CA -0.166 51.901 52.037 0.051 0.000 0.827 143 A CB 0.782 19.838 19.000 0.093 0.000 1.136 143 A HN 0.339 nan 8.150 nan 0.000 0.493 144 D N 0.647 121.087 120.400 0.065 0.000 2.264 144 D HA -0.131 4.509 4.640 -0.000 0.000 0.208 144 D C 1.252 177.530 176.300 -0.037 0.000 0.966 144 D CA 1.522 55.540 54.000 0.030 0.000 0.864 144 D CB 0.017 40.945 40.800 0.214 0.000 0.933 144 D HN 0.698 nan 8.370 nan 0.000 0.499 145 N N 0.343 118.973 118.700 -0.116 0.000 2.449 145 N HA -0.106 4.634 4.740 -0.000 0.000 0.191 145 N C 0.668 175.987 175.510 -0.319 0.000 1.161 145 N CA 0.285 53.158 53.050 -0.295 0.000 0.863 145 N CB -0.120 38.056 38.487 -0.519 0.000 0.980 145 N HN 0.240 nan 8.380 nan 0.000 0.458 146 Q N -0.390 119.273 119.800 -0.229 0.000 2.179 146 Q HA 0.247 4.586 4.340 -0.000 0.000 0.213 146 Q C -0.517 175.420 176.000 -0.105 0.000 0.833 146 Q CA -0.081 55.681 55.803 -0.069 0.000 0.990 146 Q CB 0.800 29.536 28.738 -0.003 0.000 1.132 146 Q HN 0.285 nan 8.270 nan 0.000 0.493 147 K N 0.218 120.371 120.400 -0.413 0.000 2.164 147 K HA 0.486 4.806 4.320 -0.000 0.000 0.258 147 K C -1.338 174.843 176.600 -0.697 0.000 0.951 147 K CA -0.369 55.671 56.287 -0.411 0.000 0.844 147 K CB 1.319 33.465 32.500 -0.590 0.000 1.099 147 K HN -0.089 nan 8.250 nan 0.000 0.435 148 W N 1.051 122.264 121.300 -0.145 0.000 3.127 148 W HA 0.349 5.009 4.660 -0.001 0.000 0.330 148 W C -0.962 175.519 176.519 -0.064 0.000 1.187 148 W CA -0.577 56.692 57.345 -0.127 0.000 1.198 148 W CB 0.798 30.153 29.460 -0.176 0.000 1.408 148 W HN 0.396 nan 8.180 nan 0.000 0.529 149 Y N 0.993 121.480 120.300 0.312 0.000 2.419 149 Y HA 0.589 5.139 4.550 0.000 0.000 0.328 149 Y C -0.364 175.600 175.900 0.106 0.000 1.162 149 Y CA -1.010 57.285 58.100 0.324 0.000 1.174 149 Y CB 0.918 39.519 38.460 0.235 0.000 1.228 149 Y HN 0.125 nan 8.280 nan 0.000 0.473 150 F N 1.659 121.815 119.950 0.343 0.000 2.427 150 F HA 0.247 4.774 4.527 -0.000 0.000 0.348 150 F C -0.330 175.661 175.800 0.318 0.000 1.125 150 F CA -0.844 57.239 58.000 0.139 0.000 0.989 150 F CB 1.134 39.961 39.000 -0.288 0.000 1.165 150 F HN 0.383 nan 8.300 nan 0.000 0.442 151 D N 3.479 124.158 120.400 0.464 0.000 2.414 151 D HA 0.451 5.090 4.640 -0.000 0.000 0.232 151 D C -0.500 176.039 176.300 0.398 0.000 1.070 151 D CA -0.249 53.971 54.000 0.367 0.000 0.839 151 D CB 1.590 42.518 40.800 0.213 0.000 1.079 151 D HN 0.586 nan 8.370 nan 0.000 0.521 152 A N 4.253 127.251 122.820 0.298 0.000 2.477 152 A HA 0.442 4.762 4.320 -0.000 0.000 0.246 152 A C 0.309 177.882 177.584 -0.019 0.000 1.078 152 A CA 0.105 52.135 52.037 -0.011 0.000 0.770 152 A CB 0.428 19.380 19.000 -0.080 0.000 1.011 152 A HN 0.502 nan 8.150 nan 0.000 0.494 153 K N 0.000 120.343 120.400 -0.094 0.000 2.780 153 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 153 K CA 0.000 56.264 56.287 -0.039 0.000 0.838 153 K CB 0.000 32.509 32.500 0.015 0.000 1.064 153 K HN 0.000 nan 8.250 nan 0.000 0.543