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 2hgp_1_L DATA FIRST_RESID 2 DATA SEQUENCE EQYYGTGRRK EAVARVFLRP GNGKVTVNGQ DFNEYFQGLV RAVAALEPLR DATA SEQUENCE AVDALGHFDA YITVRGGGKS GQIDAIKLGI ARALVQYNPD YRAKLKPLGF DATA SEQUENCE LTRDARVVER KKYGKHKARR APQYSKR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.397 176.600 -0.339 0.000 1.382 2 E CA 0.000 56.353 56.400 -0.079 0.000 0.976 2 E CB 0.000 29.680 29.700 -0.034 0.000 0.812 3 Q N 0.017 119.330 119.800 -0.813 0.000 2.468 3 Q HA 0.322 4.662 4.340 0.000 0.000 0.263 3 Q C -2.236 173.106 176.000 -1.096 0.000 0.979 3 Q CA -0.624 54.708 55.803 -0.786 0.000 0.932 3 Q CB 1.292 29.869 28.738 -0.269 0.000 1.462 3 Q HN 0.175 nan 8.270 nan 0.000 0.403 4 Y N 2.033 122.417 120.300 0.139 0.000 2.315 4 Y HA 0.341 4.891 4.550 0.000 0.000 0.324 4 Y C -1.329 174.655 175.900 0.141 0.000 1.062 4 Y CA -0.781 57.391 58.100 0.120 0.000 1.159 4 Y CB 1.052 39.555 38.460 0.071 0.000 1.145 4 Y HN 0.556 nan 8.280 nan 0.000 0.442 5 Y N 2.192 122.513 120.300 0.035 0.000 2.334 5 Y HA 0.791 5.341 4.550 0.000 0.000 0.328 5 Y C 0.012 175.793 175.900 -0.197 0.000 1.130 5 Y CA -0.967 57.041 58.100 -0.153 0.000 1.163 5 Y CB 1.472 39.832 38.460 -0.166 0.000 1.207 5 Y HN 0.850 nan 8.280 nan 0.000 0.471 6 G N 3.743 112.529 108.800 -0.022 0.000 2.744 6 G HA2 0.341 4.301 3.960 0.000 0.000 0.286 6 G HA3 0.341 4.301 3.960 0.000 0.000 0.286 6 G C -1.548 173.165 174.900 -0.313 0.000 1.497 6 G CA -0.481 44.463 45.100 -0.259 0.000 1.070 6 G HN 0.550 nan 8.290 nan 0.000 0.539 7 T N 0.997 115.282 114.554 -0.447 0.000 2.795 7 T HA 0.705 5.055 4.350 0.000 0.000 0.282 7 T C 0.321 174.912 174.700 -0.181 0.000 0.980 7 T CA -0.115 61.816 62.100 -0.281 0.000 1.012 7 T CB 1.527 70.197 68.868 -0.331 0.000 0.936 7 T HN 0.849 nan 8.240 nan 0.000 0.457 8 G N 3.231 111.971 108.800 -0.100 0.000 2.723 8 G HA2 0.694 4.654 3.960 0.000 0.000 0.295 8 G HA3 0.694 4.654 3.960 0.000 0.000 0.295 8 G C -1.101 173.788 174.900 -0.019 0.000 1.464 8 G CA -0.767 44.292 45.100 -0.068 0.000 1.012 8 G HN 0.624 nan 8.290 nan 0.000 0.522 9 R N 0.828 121.322 120.500 -0.010 0.000 2.734 9 R HA 0.822 5.162 4.340 0.000 0.000 0.271 9 R C -0.643 175.664 176.300 0.012 0.000 1.021 9 R CA -1.172 54.932 56.100 0.008 0.000 0.893 9 R CB 2.920 33.224 30.300 0.007 0.000 1.244 9 R HN 0.910 nan 8.270 nan 0.000 0.464 10 R N -0.392 120.118 120.500 0.018 0.000 2.828 10 R HA 0.197 4.537 4.340 0.000 0.000 0.280 10 R C -1.325 174.986 176.300 0.019 0.000 1.020 10 R CA -1.243 54.869 56.100 0.019 0.000 0.855 10 R CB 0.605 30.921 30.300 0.026 0.000 1.278 10 R HN 0.499 nan 8.270 nan 0.000 0.495 11 K N 2.207 122.617 120.400 0.018 0.000 4.116 11 K HA -0.264 4.056 4.320 0.000 0.000 0.277 11 K C -0.272 176.337 176.600 0.015 0.000 0.835 11 K CA 1.767 58.063 56.287 0.016 0.000 0.740 11 K CB -0.795 31.715 32.500 0.017 0.000 1.714 11 K HN 0.860 nan 8.250 nan 0.000 0.433 12 E N -3.034 117.175 120.200 0.015 0.000 2.885 12 E HA -0.274 4.076 4.350 0.000 0.000 0.267 12 E C -0.424 176.186 176.600 0.017 0.000 1.100 12 E CA 1.656 58.064 56.400 0.015 0.000 0.779 12 E CB -2.063 27.645 29.700 0.013 0.000 1.383 12 E HN 0.676 nan 8.360 nan 0.000 0.443 13 A N 0.379 123.210 122.820 0.019 0.000 2.330 13 A HA 0.606 4.926 4.320 0.000 0.000 0.313 13 A C -0.308 177.291 177.584 0.025 0.000 1.124 13 A CA -0.532 51.519 52.037 0.022 0.000 0.774 13 A CB 2.038 21.051 19.000 0.022 0.000 1.198 13 A HN 0.112 nan 8.150 nan 0.000 0.465 14 V N 2.326 122.256 119.914 0.028 0.000 2.334 14 V HA 0.624 4.744 4.120 0.000 0.000 0.281 14 V C 0.288 176.407 176.094 0.041 0.000 1.016 14 V CA -0.031 62.288 62.300 0.032 0.000 0.832 14 V CB 1.252 33.095 31.823 0.033 0.000 0.999 14 V HN 1.152 nan 8.190 nan 0.000 0.439 15 A N 5.856 128.701 122.820 0.043 0.000 2.360 15 A HA 0.609 4.929 4.320 0.000 0.000 0.309 15 A C -0.062 177.554 177.584 0.053 0.000 1.311 15 A CA -0.627 51.442 52.037 0.055 0.000 0.805 15 A CB 0.387 19.423 19.000 0.060 0.000 1.144 15 A HN 0.759 nan 8.150 nan 0.000 0.486 16 R N 2.866 123.426 120.500 0.100 0.000 2.235 16 R HA 0.476 4.816 4.340 0.000 0.000 0.338 16 R C -1.241 175.140 176.300 0.134 0.000 1.087 16 R CA -0.100 56.091 56.100 0.151 0.000 0.948 16 R CB 0.602 31.101 30.300 0.332 0.000 1.099 16 R HN 0.445 nan 8.270 nan 0.000 0.483 17 V N 6.237 126.129 119.914 -0.037 0.000 2.407 17 V HA 0.409 4.529 4.120 0.000 0.000 0.278 17 V C -0.751 175.251 176.094 -0.154 0.000 1.037 17 V CA -0.309 61.992 62.300 0.001 0.000 0.900 17 V CB 1.206 33.017 31.823 -0.020 0.000 0.983 17 V HN 0.531 nan 8.190 nan 0.000 0.459 18 F N 5.309 125.248 119.950 -0.018 0.000 2.499 18 F HA 0.576 5.103 4.527 0.000 0.000 0.333 18 F C -0.207 175.612 175.800 0.032 0.000 1.138 18 F CA -0.531 57.442 58.000 -0.045 0.000 0.945 18 F CB 1.428 40.266 39.000 -0.269 0.000 1.181 18 F HN 0.233 nan 8.300 nan 0.000 0.435 19 L N 4.428 125.792 121.223 0.234 0.000 2.334 19 L HA 0.742 5.082 4.340 0.000 0.000 0.273 19 L C -0.813 176.204 176.870 0.245 0.000 1.013 19 L CA -0.636 54.349 54.840 0.241 0.000 0.816 19 L CB 1.910 44.110 42.059 0.234 0.000 1.278 19 L HN 0.702 nan 8.230 nan 0.000 0.431 20 R N 3.257 123.909 120.500 0.253 0.000 2.668 20 R HA 0.386 4.726 4.340 0.000 0.000 0.272 20 R C -2.677 173.644 176.300 0.034 0.000 1.019 20 R CA -1.908 54.270 56.100 0.129 0.000 0.894 20 R CB 2.108 32.394 30.300 -0.024 0.000 1.228 20 R HN 0.382 nan 8.270 nan 0.000 0.460 21 P HA -0.140 nan 4.420 nan 0.000 0.257 21 P C -0.216 176.729 177.300 -0.591 0.000 1.144 21 P CA 0.980 63.499 63.100 -0.968 0.000 0.761 21 P CB 0.489 31.926 31.700 -0.439 0.000 0.734 22 G N 2.599 110.990 108.800 -0.682 0.000 3.183 22 G HA2 0.082 4.042 3.960 0.000 0.000 0.140 22 G HA3 0.082 4.042 3.960 0.000 0.000 0.140 22 G C -0.266 174.524 174.900 -0.183 0.000 1.209 22 G CA 0.507 45.432 45.100 -0.293 0.000 1.438 22 G HN 0.541 nan 8.290 nan 0.000 0.700 23 N N -2.215 116.434 118.700 -0.086 0.000 2.451 23 N HA 0.423 5.163 4.740 0.000 0.000 0.143 23 N C 0.118 175.637 175.510 0.016 0.000 1.871 23 N CA 0.372 53.415 53.050 -0.012 0.000 1.327 23 N CB 0.404 38.886 38.487 -0.009 0.000 1.276 23 N HN 0.804 nan 8.380 nan 0.000 0.483 24 G N 1.095 109.908 108.800 0.023 0.000 4.729 24 G HA2 0.427 4.387 3.960 0.000 0.000 0.258 24 G HA3 0.427 4.387 3.960 0.000 0.000 0.258 24 G C -1.423 173.499 174.900 0.036 0.000 1.188 24 G CA -0.121 45.003 45.100 0.040 0.000 0.866 24 G HN 0.149 nan 8.290 nan 0.000 0.562 25 K N -0.207 120.202 120.400 0.015 0.000 2.267 25 K HA 0.802 5.122 4.320 0.000 0.000 0.246 25 K C -0.658 175.936 176.600 -0.010 0.000 0.954 25 K CA -0.790 55.498 56.287 0.001 0.000 0.824 25 K CB 3.084 35.567 32.500 -0.029 0.000 1.167 25 K HN -0.010 nan 8.250 nan 0.000 0.431 26 V N 1.785 121.688 119.914 -0.019 0.000 2.509 26 V HA 0.245 4.365 4.120 0.000 0.000 0.289 26 V C -0.950 175.127 176.094 -0.028 0.000 1.026 26 V CA -0.891 61.380 62.300 -0.049 0.000 0.872 26 V CB 1.802 33.528 31.823 -0.162 0.000 1.017 26 V HN 0.776 nan 8.190 nan 0.000 0.436 27 T N 4.405 118.964 114.554 0.008 0.000 2.782 27 T HA 0.218 4.568 4.350 0.000 0.000 0.298 27 T C 0.318 175.107 174.700 0.147 0.000 0.944 27 T CA -0.125 61.998 62.100 0.039 0.000 1.001 27 T CB 0.524 69.319 68.868 -0.121 0.000 0.932 27 T HN 0.411 nan 8.240 nan 0.000 0.524 28 V N 4.663 124.612 119.914 0.058 0.000 2.302 28 V HA 0.107 4.227 4.120 0.000 0.000 0.244 28 V C 1.181 177.258 176.094 -0.028 0.000 1.160 28 V CA -0.708 61.602 62.300 0.017 0.000 1.127 28 V CB -1.156 30.681 31.823 0.023 0.000 1.253 28 V HN 0.892 nan 8.190 nan 0.000 0.496 29 N N 3.589 122.315 118.700 0.043 0.000 2.675 29 N HA -0.228 4.512 4.740 0.000 0.000 0.252 29 N C 0.811 176.333 175.510 0.019 0.000 1.008 29 N CA 1.640 54.705 53.050 0.024 0.000 0.779 29 N CB -0.724 37.724 38.487 -0.064 0.000 0.954 29 N HN 1.107 nan 8.380 nan 0.000 0.541 30 G N -2.461 106.373 108.800 0.056 0.000 1.927 30 G HA2 -0.073 3.887 3.960 0.000 0.000 0.076 30 G HA3 -0.073 3.887 3.960 0.000 0.000 0.076 30 G C -0.419 174.488 174.900 0.010 0.000 0.850 30 G CA -0.043 45.067 45.100 0.017 0.000 1.089 30 G HN 0.325 nan 8.290 nan 0.000 0.317 31 Q N 0.873 120.688 119.800 0.025 0.000 2.306 31 Q HA 0.474 4.814 4.340 0.000 0.000 0.175 31 Q C 0.340 176.376 176.000 0.061 0.000 1.107 31 Q CA 0.299 56.136 55.803 0.057 0.000 1.170 31 Q CB 0.345 29.156 28.738 0.121 0.000 1.376 31 Q HN 0.667 nan 8.270 nan 0.000 0.618 32 D N -1.429 119.023 120.400 0.087 0.000 2.487 32 D HA 0.089 4.729 4.640 0.000 0.000 0.262 32 D C 0.513 176.884 176.300 0.118 0.000 1.130 32 D CA -0.538 53.507 54.000 0.074 0.000 1.038 32 D CB 0.465 41.301 40.800 0.061 0.000 1.142 32 D HN 0.463 nan 8.370 nan 0.000 0.575 33 F N 0.550 120.413 119.950 -0.145 0.000 2.087 33 F HA -0.287 4.240 4.527 0.000 0.000 0.304 33 F C 2.044 177.602 175.800 -0.405 0.000 1.293 33 F CA 1.089 58.843 58.000 -0.411 0.000 1.225 33 F CB -0.181 38.627 39.000 -0.320 0.000 0.929 33 F HN 0.309 nan 8.300 nan 0.000 0.552 34 N N 0.759 119.417 118.700 -0.069 0.000 2.666 34 N HA -0.150 4.590 4.740 0.000 0.000 0.194 34 N C 1.259 176.804 175.510 0.059 0.000 1.220 34 N CA 0.745 53.746 53.050 -0.081 0.000 0.928 34 N CB -0.265 38.125 38.487 -0.161 0.000 0.997 34 N HN 0.565 nan 8.380 nan 0.000 0.447 35 E N -0.571 119.701 120.200 0.120 0.000 2.045 35 E HA -0.140 4.210 4.350 0.000 0.000 0.190 35 E C 1.545 178.288 176.600 0.238 0.000 0.968 35 E CA 0.290 56.776 56.400 0.145 0.000 0.813 35 E CB -0.100 29.683 29.700 0.140 0.000 0.780 35 E HN 0.238 nan 8.360 nan 0.000 0.455 36 Y N 0.483 120.924 120.300 0.235 0.000 2.242 36 Y HA -0.027 4.523 4.550 0.000 0.000 0.291 36 Y C 0.502 176.731 175.900 0.549 0.000 1.137 36 Y CA 1.056 59.379 58.100 0.372 0.000 1.181 36 Y CB 0.046 38.786 38.460 0.466 0.000 0.989 36 Y HN -0.028 nan 8.280 nan 0.000 0.527 37 F N 2.242 122.193 119.950 0.002 0.000 2.669 37 F HA 0.127 4.654 4.527 0.000 0.000 0.353 37 F C 0.497 176.247 175.800 -0.084 0.000 1.192 37 F CA -1.063 56.887 58.000 -0.083 0.000 1.317 37 F CB -0.329 38.721 39.000 0.083 0.000 1.652 37 F HN -0.136 nan 8.300 nan 0.000 0.608 38 Q N 1.307 121.131 119.800 0.040 0.000 2.751 38 Q HA -0.107 4.233 4.340 0.000 0.000 0.338 38 Q C 1.363 177.370 176.000 0.012 0.000 1.085 38 Q CA 0.826 56.638 55.803 0.014 0.000 1.123 38 Q CB 0.251 28.972 28.738 -0.028 0.000 0.975 38 Q HN 0.880 nan 8.270 nan 0.000 0.399 39 G N 3.418 112.228 108.800 0.017 0.000 2.360 39 G HA2 -0.288 3.672 3.960 0.000 0.000 0.302 39 G HA3 -0.288 3.672 3.960 0.000 0.000 0.302 39 G C 0.230 175.136 174.900 0.010 0.000 0.985 39 G CA 0.324 45.428 45.100 0.007 0.000 0.767 39 G HN 0.542 nan 8.290 nan 0.000 0.513 40 L N 0.407 121.649 121.223 0.032 0.000 2.315 40 L HA 0.174 4.514 4.340 0.000 0.000 0.283 40 L C 1.858 178.760 176.870 0.052 0.000 1.089 40 L CA -0.755 54.109 54.840 0.040 0.000 0.833 40 L CB 1.397 43.492 42.059 0.061 0.000 1.170 40 L HN -0.036 nan 8.230 nan 0.000 0.442 41 V N 3.384 123.314 119.914 0.027 0.000 3.330 41 V HA -0.158 3.962 4.120 0.000 0.000 0.273 41 V C 2.292 178.419 176.094 0.054 0.000 1.179 41 V CA 0.982 63.294 62.300 0.021 0.000 1.174 41 V CB -0.961 30.870 31.823 0.013 0.000 0.794 41 V HN 0.739 nan 8.190 nan 0.000 0.527 42 R N 0.618 121.171 120.500 0.089 0.000 2.120 42 R HA -0.056 4.284 4.340 0.000 0.000 0.234 42 R C 2.371 178.893 176.300 0.370 0.000 1.123 42 R CA 1.322 57.513 56.100 0.151 0.000 0.975 42 R CB -1.013 29.311 30.300 0.039 0.000 0.866 42 R HN 0.533 nan 8.270 nan 0.000 0.446 43 A N 1.443 124.476 122.820 0.355 0.000 1.877 43 A HA -0.267 4.053 4.320 0.000 0.000 0.218 43 A C 2.223 179.754 177.584 -0.088 0.000 1.301 43 A CA 3.170 55.245 52.037 0.064 0.000 0.699 43 A CB -1.432 17.331 19.000 -0.396 0.000 0.844 43 A HN 0.236 nan 8.150 nan 0.000 0.464 44 V N -2.166 117.646 119.914 -0.170 0.000 2.807 44 V HA -0.251 3.869 4.120 0.000 0.000 0.269 44 V C 2.288 178.499 176.094 0.195 0.000 1.157 44 V CA 2.425 64.709 62.300 -0.028 0.000 1.159 44 V CB -2.038 29.780 31.823 -0.009 0.000 0.737 44 V HN 0.888 nan 8.190 nan 0.000 0.506 45 A N 0.471 123.473 122.820 0.303 0.000 1.969 45 A HA 0.438 4.758 4.320 0.000 0.000 0.218 45 A C 1.945 179.766 177.584 0.396 0.000 1.169 45 A CA 1.241 53.470 52.037 0.320 0.000 0.635 45 A CB -0.561 18.616 19.000 0.295 0.000 0.810 45 A HN 1.370 nan 8.150 nan 0.000 0.445 46 A N -0.633 122.560 122.820 0.621 0.000 3.245 46 A HA 0.619 4.939 4.320 0.000 0.000 0.282 46 A C 0.397 178.183 177.584 0.337 0.000 1.417 46 A CA -0.089 52.174 52.037 0.376 0.000 1.149 46 A CB -0.148 18.947 19.000 0.159 0.000 1.155 46 A HN 0.585 nan 8.150 nan 0.000 0.602 47 L N -1.030 120.399 121.223 0.344 0.000 4.747 47 L HA 0.129 4.469 4.340 0.000 0.000 0.474 47 L C 1.416 178.414 176.870 0.214 0.000 0.968 47 L CA 0.741 55.753 54.840 0.286 0.000 1.822 47 L CB -0.390 41.925 42.059 0.426 0.000 1.767 47 L HN 0.534 nan 8.230 nan 0.000 0.617 48 E N 2.087 122.422 120.200 0.225 0.000 2.085 48 E HA -0.082 4.268 4.350 0.000 0.000 0.194 48 E C -0.987 175.753 176.600 0.232 0.000 0.994 48 E CA 2.127 58.644 56.400 0.195 0.000 0.801 48 E CB -0.707 29.105 29.700 0.187 0.000 0.743 48 E HN 0.350 nan 8.360 nan 0.000 0.453 49 P HA -0.131 nan 4.420 nan 0.000 0.236 49 P C 1.393 178.801 177.300 0.179 0.000 1.172 49 P CA 0.877 64.188 63.100 0.351 0.000 0.759 49 P CB 0.055 31.832 31.700 0.128 0.000 0.843 50 L N -1.017 120.291 121.223 0.143 0.000 2.269 50 L HA 0.192 4.532 4.340 0.000 0.000 0.200 50 L C 2.725 179.662 176.870 0.111 0.000 1.069 50 L CA 0.695 55.599 54.840 0.107 0.000 0.804 50 L CB -0.271 41.847 42.059 0.100 0.000 0.987 50 L HN -0.272 nan 8.230 nan 0.000 0.468 51 R N 0.964 121.529 120.500 0.110 0.000 2.117 51 R HA -0.177 4.163 4.340 0.000 0.000 0.243 51 R C 2.140 178.471 176.300 0.051 0.000 1.143 51 R CA 1.660 57.807 56.100 0.079 0.000 0.968 51 R CB -1.013 29.328 30.300 0.069 0.000 0.863 51 R HN 0.577 nan 8.270 nan 0.000 0.444 52 A N -0.805 122.052 122.820 0.062 0.000 1.899 52 A HA -0.259 4.061 4.320 0.000 0.000 0.230 52 A C 1.534 179.071 177.584 -0.077 0.000 1.593 52 A CA 2.608 54.652 52.037 0.012 0.000 0.728 52 A CB -0.802 18.244 19.000 0.078 0.000 0.848 52 A HN 0.194 nan 8.150 nan 0.000 0.490 53 V N -0.959 118.917 119.914 -0.064 0.000 2.915 53 V HA 0.251 4.371 4.120 0.000 0.000 0.364 53 V C -0.207 175.895 176.094 0.013 0.000 1.354 53 V CA 0.186 62.413 62.300 -0.122 0.000 1.213 53 V CB -0.862 30.779 31.823 -0.305 0.000 1.268 53 V HN 0.689 nan 8.190 nan 0.000 0.557 54 D N 1.167 121.593 120.400 0.044 0.000 9.601 54 D HA -0.107 4.533 4.640 0.000 0.000 0.351 54 D C 0.151 176.559 176.300 0.180 0.000 2.917 54 D CA 1.359 55.409 54.000 0.084 0.000 2.218 54 D CB -0.073 40.755 40.800 0.047 0.000 1.166 54 D HN 1.542 nan 8.370 nan 0.000 1.105 55 A N -0.365 122.569 122.820 0.190 0.000 2.348 55 A HA -0.102 4.218 4.320 0.000 0.000 0.653 55 A C 0.137 177.943 177.584 0.369 0.000 0.215 55 A CA 0.964 53.209 52.037 0.347 0.000 0.165 55 A CB -1.185 18.031 19.000 0.360 0.000 3.786 55 A HN 0.808 nan 8.150 nan 0.000 0.522 56 L N 2.887 124.253 121.223 0.240 0.000 2.960 56 L HA 0.600 4.940 4.340 0.000 0.000 0.274 56 L C 0.961 177.911 176.870 0.133 0.000 1.327 56 L CA 0.668 55.591 54.840 0.138 0.000 0.860 56 L CB 0.234 42.364 42.059 0.120 0.000 1.239 56 L HN 1.530 nan 8.230 nan 0.000 0.551 57 G N -1.163 107.747 108.800 0.183 0.000 3.912 57 G HA2 0.001 3.961 3.960 0.000 0.000 0.203 57 G HA3 0.001 3.961 3.960 0.000 0.000 0.203 57 G C 0.762 175.774 174.900 0.186 0.000 1.112 57 G CA 0.174 45.368 45.100 0.158 0.000 0.871 57 G HN 0.551 nan 8.290 nan 0.000 0.549 58 H N -1.031 118.142 119.070 0.171 0.000 2.705 58 H HA 0.414 4.970 4.556 0.000 0.000 0.269 58 H C -0.563 174.835 175.328 0.118 0.000 0.998 58 H CA -0.513 55.630 56.048 0.158 0.000 1.193 58 H CB 0.531 30.445 29.762 0.254 0.000 1.485 58 H HN 0.147 nan 8.280 nan 0.000 0.521 59 F N 2.033 121.789 119.950 -0.323 0.000 2.532 59 F HA 0.298 4.825 4.527 0.000 0.000 0.321 59 F C 0.069 175.810 175.800 -0.098 0.000 1.089 59 F CA -1.171 56.712 58.000 -0.196 0.000 0.926 59 F CB 1.830 40.668 39.000 -0.269 0.000 1.168 59 F HN -0.110 nan 8.300 nan 0.000 0.459 60 D N 2.510 122.916 120.400 0.009 0.000 2.343 60 D HA 0.390 5.030 4.640 0.000 0.000 0.255 60 D C -0.523 175.825 176.300 0.079 0.000 1.187 60 D CA 0.264 54.267 54.000 0.006 0.000 0.875 60 D CB 1.447 42.220 40.800 -0.045 0.000 1.136 60 D HN 0.554 nan 8.370 nan 0.000 0.469 61 A N 4.189 127.043 122.820 0.057 0.000 2.273 61 A HA 0.288 4.608 4.320 0.000 0.000 0.320 61 A C -1.176 176.483 177.584 0.125 0.000 1.358 61 A CA -0.583 51.502 52.037 0.080 0.000 0.910 61 A CB 0.448 19.459 19.000 0.018 0.000 1.159 61 A HN 0.438 nan 8.150 nan 0.000 0.526 62 Y N 3.158 123.466 120.300 0.013 0.000 2.350 62 Y HA 0.694 5.244 4.550 0.000 0.000 0.338 62 Y C -1.352 174.577 175.900 0.048 0.000 0.961 62 Y CA -1.962 56.131 58.100 -0.012 0.000 1.100 62 Y CB 1.370 39.795 38.460 -0.058 0.000 1.179 62 Y HN 0.543 nan 8.280 nan 0.000 0.454 63 I N 3.387 124.098 120.570 0.235 0.000 2.730 63 I HA 0.434 4.604 4.170 0.000 0.000 0.298 63 I C -0.388 175.683 176.117 -0.078 0.000 1.089 63 I CA -0.744 60.604 61.300 0.081 0.000 1.041 63 I CB 2.441 40.495 38.000 0.091 0.000 1.235 63 I HN 0.539 nan 8.210 nan 0.000 0.423 64 T N 2.784 117.315 114.554 -0.038 0.000 2.947 64 T HA 0.645 4.995 4.350 0.000 0.000 0.337 64 T C -0.512 174.197 174.700 0.016 0.000 1.139 64 T CA -0.652 61.396 62.100 -0.087 0.000 0.992 64 T CB 0.666 69.470 68.868 -0.108 0.000 1.043 64 T HN 0.460 nan 8.240 nan 0.000 0.498 65 V N 3.486 123.397 119.914 -0.005 0.000 2.709 65 V HA 0.930 5.050 4.120 0.000 0.000 0.308 65 V C -0.661 175.424 176.094 -0.015 0.000 1.062 65 V CA -0.704 61.606 62.300 0.016 0.000 0.901 65 V CB 1.897 33.751 31.823 0.051 0.000 1.003 65 V HN 0.990 nan 8.190 nan 0.000 0.425 66 R N 3.428 123.933 120.500 0.008 0.000 3.000 66 R HA 0.604 4.944 4.340 0.000 0.000 0.280 66 R C -0.124 176.190 176.300 0.023 0.000 0.950 66 R CA 0.285 56.390 56.100 0.008 0.000 0.822 66 R CB 1.090 31.385 30.300 -0.009 0.000 1.445 66 R HN 1.995 nan 8.270 nan 0.000 0.492 67 G N -0.232 108.583 108.800 0.025 0.000 2.358 67 G HA2 -0.010 3.950 3.960 0.000 0.000 0.198 67 G HA3 -0.010 3.950 3.960 0.000 0.000 0.198 67 G C 0.769 175.685 174.900 0.027 0.000 1.220 67 G CA 0.248 45.362 45.100 0.024 0.000 1.187 67 G HN 1.231 nan 8.290 nan 0.000 0.544 68 G N 0.053 108.866 108.800 0.022 0.000 2.830 68 G HA2 0.329 4.289 3.960 0.000 0.000 0.230 68 G HA3 0.329 4.289 3.960 0.000 0.000 0.230 68 G C 1.689 176.600 174.900 0.020 0.000 1.172 68 G CA 2.674 47.785 45.100 0.018 0.000 0.764 68 G HN 2.673 nan 8.290 nan 0.000 0.640 69 G N -3.255 105.558 108.800 0.023 0.000 2.339 69 G HA2 0.403 4.363 3.960 0.000 0.000 0.302 69 G HA3 0.403 4.363 3.960 0.000 0.000 0.302 69 G C 0.085 174.984 174.900 -0.001 0.000 1.425 69 G CA 0.327 45.439 45.100 0.021 0.000 0.899 69 G HN 0.298 nan 8.290 nan 0.000 0.619 70 K N 0.329 120.710 120.400 -0.032 0.000 2.524 70 K HA -0.219 4.101 4.320 0.000 0.000 0.225 70 K C 2.751 179.255 176.600 -0.160 0.000 0.687 70 K CA 2.191 58.388 56.287 -0.150 0.000 0.875 70 K CB -1.294 31.070 32.500 -0.225 0.000 0.336 70 K HN 0.713 nan 8.250 nan 0.000 1.012 71 S N -0.750 114.868 115.700 -0.137 0.000 2.452 71 S HA -0.300 4.170 4.470 0.000 0.000 0.253 71 S C 2.014 176.592 174.600 -0.035 0.000 1.061 71 S CA 2.923 61.074 58.200 -0.081 0.000 1.273 71 S CB -1.330 61.847 63.200 -0.038 0.000 1.191 71 S HN 0.580 nan 8.310 nan 0.000 0.430 72 G N 0.651 109.444 108.800 -0.011 0.000 2.679 72 G HA2 -0.370 3.590 3.960 0.000 0.000 0.222 72 G HA3 -0.370 3.590 3.960 0.000 0.000 0.222 72 G C 1.374 176.286 174.900 0.020 0.000 1.164 72 G CA 1.552 46.658 45.100 0.011 0.000 0.769 72 G HN 0.771 nan 8.290 nan 0.000 0.610 73 Q N -0.094 119.714 119.800 0.013 0.000 2.079 73 Q HA 0.043 4.383 4.340 0.000 0.000 0.200 73 Q C 2.672 178.704 176.000 0.054 0.000 0.974 73 Q CA 1.091 56.915 55.803 0.034 0.000 0.840 73 Q CB -0.232 28.534 28.738 0.046 0.000 0.898 73 Q HN 0.590 nan 8.270 nan 0.000 0.430 74 I N 2.251 122.821 120.570 0.000 0.000 2.091 74 I HA -0.338 3.832 4.170 0.000 0.000 0.239 74 I C 2.137 178.364 176.117 0.185 0.000 1.061 74 I CA 1.652 63.006 61.300 0.089 0.000 1.317 74 I CB -0.710 37.258 38.000 -0.055 0.000 1.031 74 I HN 0.339 nan 8.210 nan 0.000 0.401 75 D N 1.906 122.380 120.400 0.122 0.000 2.084 75 D HA -0.232 4.408 4.640 0.000 0.000 0.194 75 D C 2.180 178.543 176.300 0.105 0.000 0.990 75 D CA 1.555 55.634 54.000 0.131 0.000 0.826 75 D CB -0.548 40.313 40.800 0.101 0.000 0.971 75 D HN 0.404 nan 8.370 nan 0.000 0.453 76 A N 1.677 124.540 122.820 0.073 0.000 1.915 76 A HA -0.234 4.086 4.320 0.000 0.000 0.220 76 A C 2.520 180.125 177.584 0.034 0.000 1.198 76 A CA 1.827 53.890 52.037 0.044 0.000 0.647 76 A CB -1.111 17.912 19.000 0.038 0.000 0.825 76 A HN 0.293 nan 8.150 nan 0.000 0.456 77 I N -0.516 120.095 120.570 0.068 0.000 2.118 77 I HA -0.345 3.825 4.170 0.000 0.000 0.241 77 I C 2.604 178.736 176.117 0.026 0.000 1.070 77 I CA 2.088 63.425 61.300 0.060 0.000 1.327 77 I CB -0.383 37.694 38.000 0.128 0.000 1.034 77 I HN 0.415 nan 8.210 nan 0.000 0.405 78 K N 1.258 121.706 120.400 0.081 0.000 1.987 78 K HA -0.226 4.094 4.320 0.000 0.000 0.216 78 K C 2.178 178.731 176.600 -0.078 0.000 1.051 78 K CA 1.797 58.135 56.287 0.085 0.000 0.942 78 K CB -0.302 32.319 32.500 0.202 0.000 0.722 78 K HN 0.244 nan 8.250 nan 0.000 0.444 79 L N 0.409 121.576 121.223 -0.094 0.000 2.043 79 L HA -0.172 4.168 4.340 0.000 0.000 0.212 79 L C 2.655 179.272 176.870 -0.422 0.000 1.075 79 L CA 2.054 56.668 54.840 -0.375 0.000 0.752 79 L CB -1.644 40.357 42.059 -0.095 0.000 0.891 79 L HN 0.508 nan 8.230 nan 0.000 0.432 80 G N 0.648 109.317 108.800 -0.219 0.000 2.480 80 G HA2 -0.269 3.691 3.960 0.000 0.000 0.216 80 G HA3 -0.269 3.691 3.960 0.000 0.000 0.216 80 G C 1.630 176.409 174.900 -0.201 0.000 1.200 80 G CA 0.990 45.971 45.100 -0.198 0.000 0.782 80 G HN 0.330 nan 8.290 nan 0.000 0.554 81 I N 1.822 122.304 120.570 -0.147 0.000 2.113 81 I HA -0.327 3.843 4.170 0.000 0.000 0.242 81 I C 3.339 179.363 176.117 -0.155 0.000 1.057 81 I CA 1.440 62.679 61.300 -0.102 0.000 1.314 81 I CB -0.552 37.413 38.000 -0.060 0.000 1.022 81 I HN 0.265 nan 8.210 nan 0.000 0.408 82 A N 0.745 123.371 122.820 -0.322 0.000 1.884 82 A HA -0.334 3.986 4.320 0.000 0.000 0.219 82 A C 2.444 179.872 177.584 -0.261 0.000 1.197 82 A CA 2.530 54.309 52.037 -0.429 0.000 0.637 82 A CB -0.903 17.221 19.000 -1.462 0.000 0.827 82 A HN 0.431 nan 8.150 nan 0.000 0.450 83 R N -0.530 119.787 120.500 -0.304 0.000 2.117 83 R HA -0.155 4.185 4.340 0.000 0.000 0.243 83 R C 2.305 178.544 176.300 -0.101 0.000 1.143 83 R CA 1.609 57.593 56.100 -0.193 0.000 0.968 83 R CB -0.490 29.662 30.300 -0.247 0.000 0.863 83 R HN 0.495 nan 8.270 nan 0.000 0.444 84 A N 1.062 123.839 122.820 -0.072 0.000 1.892 84 A HA -0.225 4.095 4.320 0.000 0.000 0.218 84 A C 2.043 179.671 177.584 0.073 0.000 1.188 84 A CA 1.616 53.686 52.037 0.055 0.000 0.631 84 A CB -0.784 18.261 19.000 0.075 0.000 0.822 84 A HN 0.406 nan 8.150 nan 0.000 0.447 85 L N -0.010 121.222 121.223 0.015 0.000 2.043 85 L HA -0.171 4.169 4.340 0.000 0.000 0.212 85 L C 2.426 179.314 176.870 0.030 0.000 1.075 85 L CA 2.039 56.911 54.840 0.053 0.000 0.752 85 L CB -0.572 41.564 42.059 0.129 0.000 0.891 85 L HN 0.189 nan 8.230 nan 0.000 0.432 86 V N -0.520 119.404 119.914 0.018 0.000 2.231 86 V HA -0.367 3.752 4.120 0.000 0.000 0.248 86 V C 2.681 178.770 176.094 -0.008 0.000 1.054 86 V CA 2.072 64.370 62.300 -0.002 0.000 1.015 86 V CB -0.743 31.067 31.823 -0.021 0.000 0.638 86 V HN 0.543 nan 8.190 nan 0.000 0.444 87 Q N -1.035 118.795 119.800 0.049 0.000 2.014 87 Q HA -0.262 4.078 4.340 0.000 0.000 0.207 87 Q C 2.170 178.275 176.000 0.176 0.000 0.993 87 Q CA 2.462 58.346 55.803 0.135 0.000 0.850 87 Q CB -0.749 28.133 28.738 0.241 0.000 0.916 87 Q HN 0.760 nan 8.270 nan 0.000 0.417 88 Y N 2.006 122.263 120.300 -0.071 0.000 2.053 88 Y HA -0.168 4.382 4.550 0.000 0.000 0.277 88 Y C 0.576 176.252 175.900 -0.373 0.000 1.159 88 Y CA 1.443 59.266 58.100 -0.462 0.000 1.125 88 Y CB -0.128 37.651 38.460 -1.135 0.000 0.969 88 Y HN 0.146 nan 8.280 nan 0.000 0.492 89 N N 2.109 120.435 118.700 -0.623 0.000 2.976 89 N HA 0.184 4.924 4.740 0.000 0.000 0.255 89 N C -2.632 172.558 175.510 -0.533 0.000 1.312 89 N CA -1.198 51.314 53.050 -0.896 0.000 0.897 89 N CB 0.751 38.140 38.487 -1.829 0.000 1.184 89 N HN 0.292 nan 8.380 nan 0.000 0.497 90 P HA -0.023 nan 4.420 nan 0.000 0.301 90 P C -0.481 176.754 177.300 -0.109 0.000 1.560 90 P CA 0.635 63.652 63.100 -0.139 0.000 0.784 90 P CB -0.373 31.282 31.700 -0.076 0.000 1.715 91 D N -2.174 118.136 120.400 -0.149 0.000 3.100 91 D HA -0.011 4.629 4.640 0.000 0.000 0.350 91 D C -0.854 175.513 176.300 0.112 0.000 1.310 91 D CA -0.660 53.318 54.000 -0.038 0.000 0.741 91 D CB -0.978 39.787 40.800 -0.058 0.000 1.248 91 D HN 0.215 nan 8.370 nan 0.000 0.527 92 Y N 0.594 120.870 120.300 -0.040 0.000 2.631 92 Y HA 0.214 4.764 4.550 0.000 0.000 0.361 92 Y C 1.638 177.537 175.900 -0.003 0.000 0.941 92 Y CA -0.957 57.127 58.100 -0.027 0.000 1.327 92 Y CB 0.916 39.361 38.460 -0.026 0.000 1.299 92 Y HN -0.017 nan 8.280 nan 0.000 0.578 93 R N 1.836 122.409 120.500 0.121 0.000 2.070 93 R HA -0.063 4.277 4.340 0.000 0.000 0.227 93 R C 1.767 178.079 176.300 0.020 0.000 1.147 93 R CA 1.688 57.825 56.100 0.062 0.000 0.924 93 R CB -0.651 29.673 30.300 0.040 0.000 0.827 93 R HN 0.336 nan 8.270 nan 0.000 0.431 94 A N 0.334 123.154 122.820 -0.000 0.000 2.088 94 A HA 0.027 4.347 4.320 0.000 0.000 0.218 94 A C 0.694 178.234 177.584 -0.074 0.000 1.420 94 A CA 0.839 52.856 52.037 -0.032 0.000 1.371 94 A CB -0.380 18.603 19.000 -0.029 0.000 0.788 94 A HN 0.337 nan 8.150 nan 0.000 0.575 95 K N -2.364 117.989 120.400 -0.077 0.000 3.130 95 K HA 0.069 4.389 4.320 0.000 0.000 0.201 95 K C 0.885 177.452 176.600 -0.055 0.000 1.981 95 K CA 0.027 56.242 56.287 -0.121 0.000 1.473 95 K CB -0.599 31.732 32.500 -0.281 0.000 2.283 95 K HN 0.335 nan 8.250 nan 0.000 0.609 96 L N 2.428 123.667 121.223 0.026 0.000 2.395 96 L HA 0.061 4.401 4.340 0.000 0.000 0.218 96 L C 1.922 178.857 176.870 0.107 0.000 1.130 96 L CA 1.710 56.646 54.840 0.161 0.000 0.826 96 L CB -0.113 42.089 42.059 0.237 0.000 0.941 96 L HN 0.051 nan 8.230 nan 0.000 0.451 97 K N -0.372 120.042 120.400 0.024 0.000 2.108 97 K HA 0.145 4.465 4.320 0.000 0.000 0.204 97 K C -0.784 175.762 176.600 -0.090 0.000 1.036 97 K CA 0.445 56.727 56.287 -0.009 0.000 0.965 97 K CB -1.163 31.339 32.500 0.003 0.000 0.804 97 K HN 0.004 nan 8.250 nan 0.000 0.454 98 P HA -0.195 nan 4.420 nan 0.000 0.207 98 P C 0.574 177.771 177.300 -0.173 0.000 0.926 98 P CA 1.149 64.186 63.100 -0.105 0.000 0.982 98 P CB 0.025 31.676 31.700 -0.083 0.000 0.686 99 L N -1.042 120.069 121.223 -0.186 0.000 2.737 99 L HA 0.087 4.427 4.340 0.000 0.000 0.246 99 L C 1.572 178.125 176.870 -0.529 0.000 1.153 99 L CA 0.747 55.435 54.840 -0.253 0.000 0.920 99 L CB -2.316 39.644 42.059 -0.165 0.000 1.090 99 L HN 0.099 nan 8.230 nan 0.000 0.430 100 G N -0.206 108.281 108.800 -0.521 0.000 2.580 100 G HA2 0.365 4.325 3.960 0.000 0.000 0.225 100 G HA3 0.365 4.325 3.960 0.000 0.000 0.225 100 G C -0.463 173.663 174.900 -1.291 0.000 1.521 100 G CA -0.130 44.475 45.100 -0.825 0.000 1.068 100 G HN 0.134 nan 8.290 nan 0.000 0.564 101 F N -2.115 117.839 119.950 0.006 0.000 2.779 101 F HA 0.637 5.164 4.527 0.000 0.000 0.316 101 F C -0.622 175.179 175.800 0.000 0.000 1.164 101 F CA -1.216 56.787 58.000 0.005 0.000 0.924 101 F CB 1.513 40.517 39.000 0.006 0.000 1.348 101 F HN 0.493 nan 8.300 nan 0.000 0.467 102 L N -0.609 120.735 121.223 0.203 0.000 3.007 102 L HA 0.630 4.970 4.340 0.000 0.000 0.237 102 L C -0.967 175.945 176.870 0.070 0.000 0.965 102 L CA -0.594 54.310 54.840 0.107 0.000 1.116 102 L CB 0.741 42.840 42.059 0.067 0.000 1.491 102 L HN 0.822 nan 8.230 nan 0.000 0.565 103 T N -0.645 113.942 114.554 0.055 0.000 0.541 103 T HA -0.131 4.219 4.350 0.000 0.000 0.774 103 T C 0.907 175.629 174.700 0.037 0.000 0.992 103 T CA 0.258 62.377 62.100 0.031 0.000 4.077 103 T CB -0.190 68.693 68.868 0.025 0.000 2.303 103 T HN 0.800 nan 8.240 nan 0.000 0.398 104 R N 0.800 121.314 120.500 0.023 0.000 2.147 104 R HA 0.125 4.465 4.340 0.000 0.000 0.209 104 R C 1.366 177.687 176.300 0.035 0.000 1.129 104 R CA 1.626 57.741 56.100 0.026 0.000 0.914 104 R CB -0.231 30.079 30.300 0.016 0.000 0.771 104 R HN 0.768 nan 8.270 nan 0.000 0.474 105 D N -3.868 116.549 120.400 0.028 0.000 1.664 105 D HA 0.074 4.714 4.640 0.000 0.000 0.621 105 D C -0.964 175.349 176.300 0.021 0.000 0.872 105 D CA 0.751 54.768 54.000 0.028 0.000 1.120 105 D CB 0.316 41.135 40.800 0.031 0.000 1.606 105 D HN 0.314 nan 8.370 nan 0.000 0.511 106 A N 1.527 124.358 122.820 0.019 0.000 2.237 106 A HA -0.221 4.099 4.320 0.000 0.000 0.281 106 A C -0.053 177.541 177.584 0.016 0.000 1.414 106 A CA 1.433 53.480 52.037 0.016 0.000 0.733 106 A CB -1.692 17.317 19.000 0.014 0.000 1.168 106 A HN 0.331 nan 8.150 nan 0.000 0.347 107 R N -0.570 119.939 120.500 0.016 0.000 2.880 107 R HA 0.353 4.693 4.340 0.000 0.000 0.189 107 R C -0.602 175.707 176.300 0.016 0.000 1.460 107 R CA 0.231 56.340 56.100 0.016 0.000 1.164 107 R CB 0.799 31.108 30.300 0.016 0.000 1.533 107 R HN 1.276 nan 8.270 nan 0.000 0.666 108 V N -1.761 118.162 119.914 0.016 0.000 2.417 108 V HA 0.415 4.535 4.120 0.000 0.000 0.291 108 V C 1.060 177.163 176.094 0.016 0.000 1.024 108 V CA -0.891 61.418 62.300 0.015 0.000 0.861 108 V CB 1.794 33.625 31.823 0.014 0.000 0.985 108 V HN 0.169 nan 8.190 nan 0.000 0.436 109 V N 4.838 124.762 119.914 0.017 0.000 3.488 109 V HA -0.206 3.914 4.120 0.000 0.000 0.202 109 V C 2.176 178.282 176.094 0.020 0.000 1.086 109 V CA 1.789 64.100 62.300 0.020 0.000 1.167 109 V CB -1.934 29.901 31.823 0.019 0.000 0.924 109 V HN 1.241 nan 8.190 nan 0.000 0.515 110 E N 2.397 122.609 120.200 0.020 0.000 2.239 110 E HA -0.274 4.076 4.350 0.000 0.000 0.240 110 E C 1.107 177.719 176.600 0.020 0.000 1.079 110 E CA 2.326 58.737 56.400 0.019 0.000 0.991 110 E CB 0.168 29.880 29.700 0.020 0.000 0.863 110 E HN 0.742 nan 8.360 nan 0.000 0.491 111 R N -0.569 119.945 120.500 0.023 0.000 3.321 111 R HA 0.121 4.461 4.340 0.000 0.000 0.271 111 R C -1.732 174.585 176.300 0.028 0.000 0.994 111 R CA -0.428 55.686 56.100 0.023 0.000 0.920 111 R CB 0.596 30.907 30.300 0.018 0.000 1.271 111 R HN 0.092 nan 8.270 nan 0.000 0.531 112 K N 2.632 123.047 120.400 0.025 0.000 2.156 112 K HA 0.433 4.753 4.320 0.000 0.000 0.254 112 K C -0.830 175.775 176.600 0.009 0.000 0.950 112 K CA -0.406 55.897 56.287 0.027 0.000 0.849 112 K CB 1.362 33.888 32.500 0.042 0.000 1.100 112 K HN 0.556 nan 8.250 nan 0.000 0.434 113 K N 1.561 121.970 120.400 0.014 0.000 3.791 113 K HA 0.159 4.479 4.320 0.000 0.000 0.307 113 K C 0.035 176.599 176.600 -0.061 0.000 1.022 113 K CA -0.177 56.096 56.287 -0.023 0.000 1.527 113 K CB -0.519 32.046 32.500 0.107 0.000 3.340 113 K HN 0.386 nan 8.250 nan 0.000 1.013 114 Y N 1.984 122.269 120.300 -0.025 0.000 3.058 114 Y HA 0.130 4.680 4.550 0.000 0.000 0.376 114 Y C 1.150 177.018 175.900 -0.053 0.000 1.037 114 Y CA 1.089 59.170 58.100 -0.031 0.000 1.707 114 Y CB -1.023 37.421 38.460 -0.028 0.000 1.848 114 Y HN 0.636 nan 8.280 nan 0.000 0.444 115 G N 0.198 109.008 108.800 0.017 0.000 2.709 115 G HA2 -0.309 3.651 3.960 0.000 0.000 0.228 115 G HA3 -0.309 3.651 3.960 0.000 0.000 0.228 115 G C 0.573 175.352 174.900 -0.202 0.000 1.215 115 G CA -0.394 44.670 45.100 -0.060 0.000 1.003 115 G HN 0.260 nan 8.290 nan 0.000 0.584 116 K N 1.724 121.886 120.400 -0.395 0.000 2.728 116 K HA -0.390 3.930 4.320 0.000 0.000 0.241 116 K C 1.351 177.548 176.600 -0.671 0.000 0.930 116 K CA 3.232 59.157 56.287 -0.604 0.000 0.715 116 K CB -2.434 29.936 32.500 -0.217 0.000 1.226 116 K HN 2.056 nan 8.250 nan 0.000 0.469 117 H N -0.451 118.634 119.070 0.025 0.000 1.452 117 H HA -0.238 4.318 4.556 0.000 0.000 0.090 117 H C 0.957 176.297 175.328 0.020 0.000 1.204 117 H CA 1.976 58.035 56.048 0.018 0.000 1.901 117 H CB -1.575 28.195 29.762 0.014 0.000 2.257 117 H HN 0.108 nan 8.280 nan 0.000 0.961 118 K N 3.717 124.235 120.400 0.196 0.000 2.835 118 K HA 0.132 4.452 4.320 0.000 0.000 0.217 118 K C 0.566 177.197 176.600 0.053 0.000 0.901 118 K CA 0.892 57.242 56.287 0.105 0.000 0.970 118 K CB -1.475 31.089 32.500 0.107 0.000 0.806 118 K HN 0.677 nan 8.250 nan 0.000 0.466 119 A N 0.623 123.463 122.820 0.035 0.000 2.103 119 A HA -0.271 4.049 4.320 0.000 0.000 0.269 119 A C 0.786 178.381 177.584 0.019 0.000 1.346 119 A CA 1.789 53.840 52.037 0.023 0.000 0.755 119 A CB -0.869 18.149 19.000 0.030 0.000 1.146 119 A HN 0.710 nan 8.150 nan 0.000 0.330 120 R N -1.912 118.593 120.500 0.007 0.000 1.470 120 R HA -0.031 4.309 4.340 0.000 0.000 0.037 120 R C 0.969 177.273 176.300 0.007 0.000 0.814 120 R CA 0.489 56.596 56.100 0.011 0.000 3.515 120 R CB -0.445 29.867 30.300 0.020 0.000 0.711 120 R HN 0.518 nan 8.270 nan 0.000 0.581 121 R N 2.289 122.794 120.500 0.008 0.000 4.806 121 R HA 0.278 4.618 4.340 0.000 0.000 0.194 121 R C -0.396 175.879 176.300 -0.042 0.000 2.211 121 R CA 0.570 56.683 56.100 0.021 0.000 1.801 121 R CB -0.310 30.052 30.300 0.103 0.000 1.251 121 R HN 0.242 nan 8.270 nan 0.000 0.747 122 A N 2.498 125.297 122.820 -0.035 0.000 2.561 122 A HA 0.131 4.451 4.320 0.000 0.000 0.234 122 A C -1.777 175.799 177.584 -0.013 0.000 1.055 122 A CA -1.044 50.963 52.037 -0.050 0.000 0.756 122 A CB -0.126 18.867 19.000 -0.011 0.000 0.986 122 A HN 0.418 nan 8.150 nan 0.000 0.505 123 P HA -0.036 nan 4.420 nan 0.000 0.261 123 P C -0.145 177.178 177.300 0.038 0.000 1.173 123 P CA 0.282 63.393 63.100 0.019 0.000 0.760 123 P CB 0.246 31.943 31.700 -0.004 0.000 0.783 124 Q N 2.862 122.708 119.800 0.076 0.000 2.524 124 Q HA 0.024 4.364 4.340 0.000 0.000 0.246 124 Q C -0.191 175.892 176.000 0.137 0.000 1.063 124 Q CA -0.026 55.855 55.803 0.130 0.000 0.945 124 Q CB 0.164 28.967 28.738 0.109 0.000 1.292 124 Q HN 0.333 nan 8.270 nan 0.000 0.518 125 Y N 0.320 120.626 120.300 0.010 0.000 2.926 125 Y HA 0.120 4.670 4.550 0.000 0.000 0.506 125 Y C 1.434 177.339 175.900 0.009 0.000 1.476 125 Y CA 0.600 58.704 58.100 0.008 0.000 2.159 125 Y CB 0.014 38.477 38.460 0.005 0.000 1.794 125 Y HN 0.861 nan 8.280 nan 0.000 0.668 126 S N -1.750 114.083 115.700 0.223 0.000 4.703 126 S HA 0.293 4.763 4.470 0.000 0.000 0.171 126 S C -1.660 172.997 174.600 0.095 0.000 1.296 126 S CA -0.127 58.140 58.200 0.112 0.000 1.062 126 S CB 0.074 63.313 63.200 0.064 0.000 2.076 126 S HN 0.469 nan 8.310 nan 0.000 0.699 127 K N 1.511 121.958 120.400 0.077 0.000 3.098 127 K HA 0.485 4.805 4.320 0.000 0.000 0.204 127 K C -0.778 175.851 176.600 0.049 0.000 1.210 127 K CA -0.509 55.812 56.287 0.056 0.000 0.899 127 K CB 0.771 33.294 32.500 0.037 0.000 1.176 127 K HN 0.205 nan 8.250 nan 0.000 0.585 128 R N 0.000 120.537 120.500 0.062 0.000 2.786 128 R HA 0.000 4.340 4.340 0.000 0.000 0.208 128 R CA 0.000 56.130 56.100 0.050 0.000 0.921 128 R CB 0.000 30.338 30.300 0.064 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535