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 2v46_1_H DATA FIRST_RESID 1 DATA SEQUENCE MLTDPIADML TRIRNATRVY KESTDVPASR FKEEILRILA REGFIKGYER DATA SEQUENCE VDVDGKPYLR VYLKYGPRRQ GPDPRPEQVI HHIRRISKPG RRVYVGVKEI DATA SEQUENCE PRVRRGLGIA ILSTSKGVLT DREARKLGVG GELICEVW 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 0.000 176.297 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 L N 0.859 122.080 121.223 -0.004 0.000 5.820 2 L HA -0.327 4.013 4.340 -0.000 0.000 0.267 2 L C 0.948 177.813 176.870 -0.009 0.000 1.167 2 L CA 1.978 56.815 54.840 -0.005 0.000 1.356 2 L CB -1.450 40.606 42.059 -0.005 0.000 2.143 2 L HN 0.715 nan 8.230 nan 0.000 0.883 3 T N -6.255 108.292 114.554 -0.011 0.000 3.908 3 T HA 0.028 4.378 4.350 -0.000 0.000 0.282 3 T C -0.363 174.325 174.700 -0.019 0.000 0.854 3 T CA 0.241 62.332 62.100 -0.015 0.000 1.194 3 T CB 0.031 68.891 68.868 -0.012 0.000 0.975 3 T HN 0.633 nan 8.240 nan 0.000 0.426 4 D N 3.789 124.180 120.400 -0.015 0.000 2.479 4 D HA 0.513 5.153 4.640 -0.000 0.000 0.247 4 D C -2.026 174.270 176.300 -0.006 0.000 1.119 4 D CA -2.469 51.522 54.000 -0.015 0.000 0.922 4 D CB 1.556 42.348 40.800 -0.014 0.000 1.014 4 D HN 0.018 nan 8.370 nan 0.000 0.510 5 P HA -0.176 nan 4.420 nan 0.000 0.217 5 P C 1.078 178.390 177.300 0.020 0.000 1.148 5 P CA 0.670 63.775 63.100 0.008 0.000 0.834 5 P CB 0.277 31.983 31.700 0.010 0.000 0.783 6 I N 0.248 120.836 120.570 0.030 0.000 2.036 6 I HA -0.256 3.914 4.170 -0.000 0.000 0.231 6 I C 2.478 178.598 176.117 0.004 0.000 1.044 6 I CA 1.979 63.304 61.300 0.042 0.000 1.315 6 I CB -1.698 36.343 38.000 0.067 0.000 1.051 6 I HN -0.124 nan 8.210 nan 0.000 0.391 7 A N 0.199 123.015 122.820 -0.006 0.000 1.884 7 A HA -0.386 3.934 4.320 -0.000 0.000 0.219 7 A C 2.070 179.641 177.584 -0.021 0.000 1.197 7 A CA 2.615 54.639 52.037 -0.022 0.000 0.637 7 A CB -1.427 17.562 19.000 -0.019 0.000 0.827 7 A HN 0.617 nan 8.150 nan 0.000 0.450 8 D N -0.782 119.611 120.400 -0.011 0.000 2.248 8 D HA -0.308 4.332 4.640 -0.000 0.000 0.189 8 D C 1.851 178.145 176.300 -0.011 0.000 1.011 8 D CA 2.697 56.693 54.000 -0.007 0.000 0.868 8 D CB -0.285 40.516 40.800 0.002 0.000 0.931 8 D HN 0.546 nan 8.370 nan 0.000 0.449 9 M N -0.472 119.121 119.600 -0.011 0.000 2.074 9 M HA -0.053 4.427 4.480 -0.000 0.000 0.258 9 M C 2.225 178.498 176.300 -0.045 0.000 1.083 9 M CA 1.409 56.697 55.300 -0.021 0.000 1.128 9 M CB -0.213 32.375 32.600 -0.019 0.000 1.301 9 M HN 0.197 nan 8.290 nan 0.000 0.417 10 L N -0.552 120.637 121.223 -0.057 0.000 2.197 10 L HA -0.204 4.136 4.340 -0.000 0.000 0.215 10 L C 2.105 178.922 176.870 -0.087 0.000 1.095 10 L CA 1.494 56.281 54.840 -0.089 0.000 0.764 10 L CB -1.952 40.048 42.059 -0.097 0.000 0.897 10 L HN 0.412 nan 8.230 nan 0.000 0.436 11 T N -0.505 114.013 114.554 -0.061 0.000 2.770 11 T HA -0.068 4.282 4.350 -0.000 0.000 0.263 11 T C 2.105 176.773 174.700 -0.054 0.000 1.039 11 T CA 1.039 63.107 62.100 -0.054 0.000 1.142 11 T CB -0.094 68.752 68.868 -0.036 0.000 0.868 11 T HN 0.330 nan 8.240 nan 0.000 0.435 12 R N 0.629 121.102 120.500 -0.045 0.000 2.070 12 R HA -0.028 4.312 4.340 -0.000 0.000 0.233 12 R C 2.434 178.701 176.300 -0.054 0.000 1.137 12 R CA 1.209 57.284 56.100 -0.041 0.000 0.945 12 R CB -0.564 29.719 30.300 -0.028 0.000 0.845 12 R HN 0.288 nan 8.270 nan 0.000 0.430 13 I N 0.980 121.510 120.570 -0.067 0.000 2.185 13 I HA -0.329 3.841 4.170 -0.000 0.000 0.246 13 I C 2.404 178.460 176.117 -0.101 0.000 1.088 13 I CA 1.503 62.752 61.300 -0.086 0.000 1.347 13 I CB -1.143 36.791 38.000 -0.109 0.000 1.041 13 I HN 0.247 nan 8.210 nan 0.000 0.415 14 R N 0.742 121.178 120.500 -0.107 0.000 2.159 14 R HA -0.154 4.186 4.340 -0.000 0.000 0.237 14 R C 1.922 178.170 176.300 -0.087 0.000 1.131 14 R CA 1.190 57.221 56.100 -0.114 0.000 0.982 14 R CB 0.031 30.268 30.300 -0.105 0.000 0.868 14 R HN 0.498 nan 8.270 nan 0.000 0.453 15 N N 0.204 118.863 118.700 -0.068 0.000 2.278 15 N HA -0.047 4.693 4.740 -0.000 0.000 0.181 15 N C 1.717 177.204 175.510 -0.039 0.000 1.023 15 N CA 1.067 54.083 53.050 -0.056 0.000 0.862 15 N CB -0.377 38.082 38.487 -0.046 0.000 1.003 15 N HN 0.154 nan 8.380 nan 0.000 0.431 16 A N 1.230 124.035 122.820 -0.024 0.000 1.954 16 A HA -0.250 4.070 4.320 -0.000 0.000 0.222 16 A C 2.111 179.756 177.584 0.103 0.000 1.199 16 A CA 2.513 54.564 52.037 0.024 0.000 0.657 16 A CB -1.480 17.521 19.000 0.002 0.000 0.823 16 A HN 0.594 nan 8.150 nan 0.000 0.463 17 T N -4.964 109.613 114.554 0.038 0.000 5.611 17 T HA 0.225 4.575 4.350 -0.000 0.000 0.362 17 T C 1.285 175.990 174.700 0.009 0.000 0.956 17 T CA 0.888 63.060 62.100 0.119 0.000 0.994 17 T CB -0.165 68.672 68.868 -0.052 0.000 1.461 17 T HN 0.436 nan 8.240 nan 0.000 0.375 18 R N -0.485 119.935 120.500 -0.132 0.000 1.470 18 R HA -0.236 4.104 4.340 -0.000 0.000 0.079 18 R C 2.076 177.934 176.300 -0.736 0.000 0.955 18 R CA 2.597 58.499 56.100 -0.330 0.000 0.737 18 R CB -2.387 27.799 30.300 -0.191 0.000 0.546 18 R HN 0.953 nan 8.270 nan 0.000 0.339 19 V N -3.258 116.377 119.914 -0.465 0.000 3.041 19 V HA 0.094 4.214 4.120 -0.000 0.000 0.260 19 V C 0.109 175.959 176.094 -0.408 0.000 1.105 19 V CA 1.143 63.183 62.300 -0.433 0.000 1.125 19 V CB -0.665 31.058 31.823 -0.166 0.000 0.730 19 V HN 0.559 nan 8.190 nan 0.000 0.479 20 Y N -0.700 119.584 120.300 -0.027 0.000 3.027 20 Y HA -0.121 4.428 4.550 -0.000 0.000 0.146 20 Y C 0.472 176.167 175.900 -0.342 0.000 1.924 20 Y CA 0.677 58.517 58.100 -0.433 0.000 1.039 20 Y CB -2.189 35.940 38.460 -0.552 0.000 1.555 20 Y HN 0.678 nan 8.280 nan 0.000 0.371 21 K N 0.360 120.817 120.400 0.096 0.000 2.106 21 K HA 0.450 4.770 4.320 -0.000 0.000 0.246 21 K C 1.199 177.905 176.600 0.177 0.000 0.987 21 K CA -0.134 56.205 56.287 0.088 0.000 0.904 21 K CB 1.397 33.943 32.500 0.076 0.000 1.071 21 K HN 0.154 nan 8.250 nan 0.000 0.453 22 E N 1.248 121.515 120.200 0.112 0.000 1.964 22 E HA -0.162 4.188 4.350 -0.000 0.000 0.209 22 E C -0.336 176.379 176.600 0.192 0.000 0.988 22 E CA 2.033 58.521 56.400 0.148 0.000 0.875 22 E CB -0.141 29.618 29.700 0.099 0.000 0.813 22 E HN 0.623 nan 8.360 nan 0.000 0.533 23 S N -2.491 113.271 115.700 0.102 0.000 2.618 23 S HA 0.611 5.080 4.470 -0.000 0.000 0.277 23 S C -0.264 174.313 174.600 -0.038 0.000 1.138 23 S CA -0.390 57.824 58.200 0.024 0.000 0.844 23 S CB 1.672 64.810 63.200 -0.103 0.000 1.127 23 S HN 0.318 nan 8.310 nan 0.000 0.474 24 T N -0.370 114.140 114.554 -0.073 0.000 2.870 24 T HA 0.706 5.056 4.350 -0.000 0.000 0.277 24 T C -2.029 172.606 174.700 -0.109 0.000 1.000 24 T CA -0.502 61.553 62.100 -0.075 0.000 0.982 24 T CB 0.819 69.657 68.868 -0.049 0.000 1.249 24 T HN 0.814 nan 8.240 nan 0.000 0.589 25 D N 0.974 121.323 120.400 -0.085 0.000 2.337 25 D HA 0.357 4.997 4.640 -0.000 0.000 0.238 25 D C -0.707 175.622 176.300 0.048 0.000 1.331 25 D CA -0.468 53.498 54.000 -0.056 0.000 0.967 25 D CB 0.885 41.609 40.800 -0.127 0.000 1.382 25 D HN 0.383 nan 8.370 nan 0.000 0.549 26 V N 1.661 121.624 119.914 0.082 0.000 2.924 26 V HA 0.379 4.499 4.120 -0.000 0.000 0.305 26 V C -2.205 174.033 176.094 0.240 0.000 1.073 26 V CA -1.693 60.688 62.300 0.135 0.000 1.098 26 V CB 1.292 33.146 31.823 0.051 0.000 1.000 26 V HN 0.282 nan 8.190 nan 0.000 0.484 27 P HA 0.249 nan 4.420 nan 0.000 0.271 27 P C -0.614 176.655 177.300 -0.052 0.000 1.216 27 P CA 0.075 63.138 63.100 -0.062 0.000 0.776 27 P CB 0.590 32.175 31.700 -0.191 0.000 0.881 28 A N 2.634 125.400 122.820 -0.090 0.000 2.504 28 A HA 0.404 4.724 4.320 -0.000 0.000 0.242 28 A C 0.394 177.961 177.584 -0.029 0.000 1.100 28 A CA 0.982 52.999 52.037 -0.033 0.000 0.786 28 A CB -0.494 18.487 19.000 -0.031 0.000 1.050 28 A HN 0.551 nan 8.150 nan 0.000 0.512 29 S N -1.099 114.598 115.700 -0.004 0.000 2.815 29 S HA 0.102 4.572 4.470 -0.000 0.000 0.307 29 S C 0.433 175.053 174.600 0.034 0.000 0.710 29 S CA 0.265 58.475 58.200 0.016 0.000 0.706 29 S CB -0.066 63.148 63.200 0.024 0.000 0.933 29 S HN 1.078 nan 8.310 nan 0.000 0.561 30 R N 2.632 123.159 120.500 0.046 0.000 2.171 30 R HA -0.163 4.177 4.340 -0.000 0.000 0.232 30 R C 1.911 178.246 176.300 0.058 0.000 1.116 30 R CA 2.733 58.862 56.100 0.048 0.000 0.901 30 R CB -0.710 29.628 30.300 0.064 0.000 0.850 30 R HN 0.717 nan 8.270 nan 0.000 0.431 31 F N 1.623 121.548 119.950 -0.040 0.000 2.167 31 F HA -0.317 4.210 4.527 -0.000 0.000 0.301 31 F C 2.005 177.766 175.800 -0.064 0.000 1.066 31 F CA 1.967 59.940 58.000 -0.045 0.000 1.285 31 F CB -0.032 38.947 39.000 -0.035 0.000 1.032 31 F HN 0.122 nan 8.300 nan 0.000 0.495 32 K N 0.139 120.566 120.400 0.045 0.000 2.009 32 K HA -0.217 4.103 4.320 -0.000 0.000 0.210 32 K C 1.978 178.456 176.600 -0.205 0.000 1.049 32 K CA 1.993 58.245 56.287 -0.057 0.000 0.929 32 K CB -0.378 32.109 32.500 -0.022 0.000 0.714 32 K HN 0.400 nan 8.250 nan 0.000 0.440 33 E N 0.805 120.874 120.200 -0.219 0.000 2.068 33 E HA -0.253 4.097 4.350 -0.000 0.000 0.207 33 E C 1.902 178.291 176.600 -0.351 0.000 1.032 33 E CA 1.367 57.547 56.400 -0.367 0.000 0.839 33 E CB -0.183 29.345 29.700 -0.287 0.000 0.758 33 E HN 0.260 nan 8.360 nan 0.000 0.457 34 E N 0.689 120.703 120.200 -0.309 0.000 2.113 34 E HA -0.248 4.102 4.350 -0.000 0.000 0.210 34 E C 2.208 178.619 176.600 -0.316 0.000 1.040 34 E CA 1.338 57.542 56.400 -0.326 0.000 0.847 34 E CB -0.516 28.894 29.700 -0.483 0.000 0.755 34 E HN 0.378 nan 8.360 nan 0.000 0.459 35 I N 0.872 121.221 120.570 -0.369 0.000 2.090 35 I HA -0.238 3.932 4.170 -0.000 0.000 0.236 35 I C 2.772 178.780 176.117 -0.182 0.000 1.064 35 I CA 1.010 62.155 61.300 -0.258 0.000 1.324 35 I CB -1.804 36.060 38.000 -0.227 0.000 1.044 35 I HN 0.052 nan 8.210 nan 0.000 0.399 36 L N 0.454 121.549 121.223 -0.213 0.000 1.987 36 L HA -0.317 4.023 4.340 -0.000 0.000 0.230 36 L C 2.886 179.679 176.870 -0.129 0.000 1.089 36 L CA 2.246 56.971 54.840 -0.192 0.000 0.802 36 L CB -0.997 40.841 42.059 -0.369 0.000 0.905 36 L HN 0.283 nan 8.230 nan 0.000 0.441 37 R N 0.600 120.980 120.500 -0.200 0.000 2.249 37 R HA -0.274 4.066 4.340 -0.000 0.000 0.229 37 R C 2.303 178.601 176.300 -0.004 0.000 1.104 37 R CA 2.802 58.862 56.100 -0.066 0.000 0.876 37 R CB -0.646 29.605 30.300 -0.082 0.000 0.871 37 R HN 0.299 nan 8.270 nan 0.000 0.426 38 I N 0.760 121.311 120.570 -0.031 0.000 2.113 38 I HA -0.362 3.808 4.170 -0.000 0.000 0.242 38 I C 2.586 178.747 176.117 0.073 0.000 1.064 38 I CA 1.315 62.620 61.300 0.009 0.000 1.320 38 I CB -0.667 37.323 38.000 -0.018 0.000 1.028 38 I HN 0.347 nan 8.210 nan 0.000 0.406 39 L N 1.300 122.556 121.223 0.055 0.000 1.965 39 L HA -0.308 4.032 4.340 -0.000 0.000 0.226 39 L C 2.597 179.621 176.870 0.256 0.000 1.083 39 L CA 2.619 57.539 54.840 0.135 0.000 0.790 39 L CB -1.063 40.997 42.059 0.002 0.000 0.898 39 L HN 0.292 nan 8.230 nan 0.000 0.439 40 A N -0.565 122.349 122.820 0.157 0.000 1.855 40 A HA -0.238 4.082 4.320 -0.000 0.000 0.215 40 A C 2.421 180.074 177.584 0.115 0.000 1.191 40 A CA 1.684 53.821 52.037 0.166 0.000 0.613 40 A CB -0.808 18.291 19.000 0.164 0.000 0.829 40 A HN 0.596 nan 8.150 nan 0.000 0.442 41 R N -0.184 120.372 120.500 0.093 0.000 2.332 41 R HA -0.158 4.181 4.340 -0.000 0.000 0.239 41 R C -0.047 176.261 176.300 0.013 0.000 1.160 41 R CA 1.606 57.738 56.100 0.054 0.000 1.020 41 R CB -0.147 30.184 30.300 0.052 0.000 0.859 41 R HN 0.372 nan 8.270 nan 0.000 0.478 42 E N -0.241 119.959 120.200 -0.000 0.000 2.496 42 E HA 0.115 4.465 4.350 -0.000 0.000 0.202 42 E C 0.331 176.758 176.600 -0.287 0.000 1.021 42 E CA 0.380 56.715 56.400 -0.109 0.000 1.015 42 E CB 0.860 30.513 29.700 -0.077 0.000 1.102 42 E HN 0.558 nan 8.360 nan 0.000 0.452 43 G N 0.905 109.606 108.800 -0.165 0.000 2.147 43 G HA2 -0.307 3.652 3.960 -0.000 0.000 0.244 43 G HA3 -0.307 3.652 3.960 -0.000 0.000 0.244 43 G C 0.548 175.326 174.900 -0.204 0.000 1.005 43 G CA 0.252 45.246 45.100 -0.177 0.000 0.713 43 G HN 0.298 nan 8.290 nan 0.000 0.515 44 F N -0.004 119.953 119.950 0.012 0.000 2.317 44 F HA 0.428 4.955 4.527 0.000 0.000 0.290 44 F C 1.491 177.271 175.800 -0.033 0.000 1.075 44 F CA 0.933 58.928 58.000 -0.009 0.000 1.380 44 F CB 0.181 39.173 39.000 -0.014 0.000 1.093 44 F HN 0.406 nan 8.300 nan 0.000 0.524 45 I N -4.567 116.109 120.570 0.177 0.000 2.841 45 I HA 0.329 4.499 4.170 -0.000 0.000 0.298 45 I C 0.452 176.638 176.117 0.113 0.000 1.304 45 I CA -1.373 59.989 61.300 0.103 0.000 1.019 45 I CB 1.662 39.708 38.000 0.076 0.000 1.282 45 I HN -0.217 nan 8.210 nan 0.000 0.432 46 K N 2.518 122.982 120.400 0.107 0.000 2.049 46 K HA 0.115 4.435 4.320 -0.000 0.000 0.219 46 K C 0.880 177.554 176.600 0.123 0.000 1.056 46 K CA 2.212 58.556 56.287 0.095 0.000 0.946 46 K CB -0.499 32.055 32.500 0.089 0.000 0.723 46 K HN 1.052 nan 8.250 nan 0.000 0.453 47 G N -1.852 107.092 108.800 0.240 0.000 2.325 47 G HA2 0.369 4.329 3.960 -0.000 0.000 0.295 47 G HA3 0.369 4.329 3.960 -0.000 0.000 0.295 47 G C -1.926 173.264 174.900 0.484 0.000 1.274 47 G CA -0.430 44.847 45.100 0.296 0.000 0.857 47 G HN 0.262 nan 8.290 nan 0.000 0.499 48 Y N -0.943 119.525 120.300 0.280 0.000 2.728 48 Y HA 0.866 5.416 4.550 -0.000 0.000 0.330 48 Y C -0.936 175.088 175.900 0.207 0.000 1.234 48 Y CA -0.500 57.704 58.100 0.172 0.000 1.070 48 Y CB 1.747 40.243 38.460 0.061 0.000 1.300 48 Y HN 1.087 nan 8.280 nan 0.000 0.467 49 E N -0.011 120.204 120.200 0.024 0.000 2.745 49 E HA 0.300 4.650 4.350 -0.000 0.000 0.306 49 E C -1.785 174.883 176.600 0.114 0.000 1.090 49 E CA -1.183 55.173 56.400 -0.074 0.000 0.893 49 E CB 0.783 30.478 29.700 -0.009 0.000 1.205 49 E HN 0.812 nan 8.360 nan 0.000 0.438 50 R N 0.816 121.393 120.500 0.128 0.000 2.873 50 R HA 0.386 4.726 4.340 -0.000 0.000 0.267 50 R C 0.635 176.990 176.300 0.091 0.000 1.009 50 R CA 0.482 56.656 56.100 0.123 0.000 1.152 50 R CB 0.134 30.494 30.300 0.099 0.000 1.047 50 R HN 0.540 nan 8.270 nan 0.000 0.470 51 V N -2.944 117.028 119.914 0.097 0.000 3.076 51 V HA 0.580 4.700 4.120 -0.000 0.000 0.311 51 V C -1.456 174.697 176.094 0.099 0.000 1.461 51 V CA -0.845 61.510 62.300 0.092 0.000 1.029 51 V CB 2.356 34.237 31.823 0.097 0.000 1.061 51 V HN 0.779 nan 8.190 nan 0.000 0.474 52 D N -0.758 119.706 120.400 0.107 0.000 2.312 52 D HA 0.515 5.155 4.640 -0.000 0.000 0.229 52 D C -1.423 174.948 176.300 0.118 0.000 1.337 52 D CA -0.088 53.975 54.000 0.104 0.000 0.964 52 D CB 1.557 42.395 40.800 0.063 0.000 1.456 52 D HN 0.619 nan 8.370 nan 0.000 0.547 53 V N 4.209 124.243 119.914 0.201 0.000 2.217 53 V HA 0.340 4.460 4.120 -0.000 0.000 0.264 53 V C -0.085 176.106 176.094 0.162 0.000 1.107 53 V CA -0.564 61.838 62.300 0.170 0.000 0.913 53 V CB 0.586 32.509 31.823 0.167 0.000 1.153 53 V HN 0.747 nan 8.190 nan 0.000 0.469 54 D N 3.302 123.757 120.400 0.092 0.000 2.798 54 D HA -0.153 4.487 4.640 -0.000 0.000 0.237 54 D C 1.219 177.553 176.300 0.058 0.000 1.092 54 D CA 0.887 54.928 54.000 0.069 0.000 0.727 54 D CB -1.150 39.694 40.800 0.075 0.000 1.087 54 D HN 1.123 nan 8.370 nan 0.000 0.437 55 G N 0.297 109.126 108.800 0.048 0.000 2.175 55 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.265 55 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.265 55 G C 0.253 175.162 174.900 0.016 0.000 0.979 55 G CA 0.922 46.039 45.100 0.028 0.000 0.663 55 G HN 0.448 nan 8.290 nan 0.000 0.533 56 K N 1.581 122.007 120.400 0.043 0.000 2.299 56 K HA 0.366 4.686 4.320 -0.000 0.000 0.268 56 K C -2.439 174.149 176.600 -0.020 0.000 1.075 56 K CA -1.775 54.500 56.287 -0.020 0.000 0.936 56 K CB 1.952 34.498 32.500 0.077 0.000 1.228 56 K HN 0.068 nan 8.250 nan 0.000 0.454 57 P HA -0.008 nan 4.420 nan 0.000 0.260 57 P C -0.816 176.425 177.300 -0.098 0.000 1.651 57 P CA 0.053 63.130 63.100 -0.037 0.000 1.139 57 P CB 0.091 31.773 31.700 -0.031 0.000 1.756 58 Y N 2.491 122.797 120.300 0.010 0.000 2.786 58 Y HA 0.414 4.964 4.550 -0.000 0.000 0.466 58 Y C 1.274 177.183 175.900 0.015 0.000 1.433 58 Y CA -0.204 57.899 58.100 0.005 0.000 1.983 58 Y CB 0.311 38.767 38.460 -0.007 0.000 1.771 58 Y HN 0.068 nan 8.280 nan 0.000 0.667 59 L N 1.017 122.376 121.223 0.227 0.000 2.596 59 L HA 0.326 4.666 4.340 -0.000 0.000 0.265 59 L C -0.944 175.959 176.870 0.054 0.000 0.962 59 L CA -0.756 54.163 54.840 0.132 0.000 0.891 59 L CB 1.556 43.675 42.059 0.101 0.000 1.248 59 L HN 0.341 nan 8.230 nan 0.000 0.410 60 R N 2.764 123.260 120.500 -0.006 0.000 2.609 60 R HA 0.216 4.556 4.340 -0.000 0.000 0.271 60 R C -0.636 175.454 176.300 -0.350 0.000 1.403 60 R CA -0.244 55.709 56.100 -0.245 0.000 1.138 60 R CB 0.290 30.373 30.300 -0.362 0.000 1.142 60 R HN 0.254 nan 8.270 nan 0.000 0.559 61 V N 5.940 125.730 119.914 -0.207 0.000 2.372 61 V HA 0.080 4.200 4.120 -0.000 0.000 0.261 61 V C 0.065 176.060 176.094 -0.165 0.000 1.055 61 V CA -0.438 61.805 62.300 -0.094 0.000 0.930 61 V CB -0.213 31.594 31.823 -0.026 0.000 1.031 61 V HN 0.409 nan 8.190 nan 0.000 0.479 62 Y N 4.512 124.859 120.300 0.079 0.000 2.359 62 Y HA 0.259 4.809 4.550 -0.000 0.000 0.330 62 Y C 0.770 176.698 175.900 0.047 0.000 1.143 62 Y CA -0.455 57.683 58.100 0.062 0.000 1.318 62 Y CB 0.417 38.908 38.460 0.052 0.000 1.234 62 Y HN 0.348 nan 8.280 nan 0.000 0.522 63 L N 2.206 123.548 121.223 0.197 0.000 2.603 63 L HA 0.287 4.627 4.340 -0.000 0.000 0.173 63 L C -0.039 176.850 176.870 0.031 0.000 1.087 63 L CA -0.178 54.690 54.840 0.047 0.000 1.011 63 L CB 0.085 42.196 42.059 0.087 0.000 1.695 63 L HN 0.727 nan 8.230 nan 0.000 0.494 64 K N -0.224 120.085 120.400 -0.152 0.000 2.301 64 K HA 0.203 4.523 4.320 -0.000 0.000 0.365 64 K C -1.952 174.550 176.600 -0.164 0.000 1.459 64 K CA -0.294 55.973 56.287 -0.032 0.000 1.166 64 K CB 0.188 32.692 32.500 0.007 0.000 1.406 64 K HN 0.267 nan 8.250 nan 0.000 0.475 65 Y N 0.544 120.869 120.300 0.042 0.000 2.654 65 Y HA 0.669 5.219 4.550 -0.000 0.000 0.328 65 Y C 1.343 177.237 175.900 -0.009 0.000 1.174 65 Y CA -0.027 58.082 58.100 0.016 0.000 1.293 65 Y CB 0.934 39.393 38.460 -0.001 0.000 1.464 65 Y HN 0.545 nan 8.280 nan 0.000 0.559 66 G N 0.257 109.146 108.800 0.148 0.000 2.535 66 G HA2 0.483 4.443 3.960 -0.000 0.000 0.282 66 G HA3 0.483 4.443 3.960 -0.000 0.000 0.282 66 G C -2.451 172.464 174.900 0.026 0.000 1.350 66 G CA -1.213 43.929 45.100 0.070 0.000 1.039 66 G HN 0.392 nan 8.290 nan 0.000 0.509 67 P HA 0.322 nan 4.420 nan 0.000 0.293 67 P C 0.003 177.274 177.300 -0.048 0.000 1.304 67 P CA -0.702 62.390 63.100 -0.015 0.000 0.767 67 P CB 0.985 32.685 31.700 0.000 0.000 1.247 68 R N -0.057 120.413 120.500 -0.050 0.000 3.160 68 R HA 0.239 4.579 4.340 -0.000 0.000 0.266 68 R C 0.602 176.876 176.300 -0.043 0.000 1.167 68 R CA 0.755 56.818 56.100 -0.062 0.000 1.124 68 R CB 0.088 30.360 30.300 -0.047 0.000 1.034 68 R HN 0.499 nan 8.270 nan 0.000 0.536 69 R N -1.138 119.340 120.500 -0.036 0.000 2.762 69 R HA 0.331 4.671 4.340 -0.000 0.000 0.271 69 R C -1.160 175.133 176.300 -0.011 0.000 1.038 69 R CA -0.971 55.118 56.100 -0.018 0.000 0.906 69 R CB 1.235 31.526 30.300 -0.015 0.000 1.259 69 R HN 0.412 nan 8.270 nan 0.000 0.457 70 Q N 0.176 119.974 119.800 -0.002 0.000 2.377 70 Q HA 0.610 4.950 4.340 -0.000 0.000 0.271 70 Q C 0.151 176.154 176.000 0.004 0.000 1.077 70 Q CA -0.062 55.741 55.803 -0.000 0.000 0.820 70 Q CB 2.176 30.916 28.738 0.002 0.000 1.347 70 Q HN 0.857 nan 8.270 nan 0.000 0.444 71 G N 2.028 110.830 108.800 0.004 0.000 2.660 71 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.247 71 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.247 71 G C -2.648 172.256 174.900 0.007 0.000 1.328 71 G CA -1.117 43.987 45.100 0.007 0.000 0.884 71 G HN 0.466 nan 8.290 nan 0.000 0.531 72 P HA 0.398 nan 4.420 nan 0.000 0.269 72 P C 0.031 177.341 177.300 0.017 0.000 1.215 72 P CA 1.110 64.217 63.100 0.012 0.000 0.780 72 P CB 0.498 32.206 31.700 0.014 0.000 0.898 73 D N 1.521 121.933 120.400 0.019 0.000 2.812 73 D HA -0.108 4.532 4.640 -0.000 0.000 0.237 73 D C -1.754 174.557 176.300 0.018 0.000 1.162 73 D CA -0.032 53.985 54.000 0.028 0.000 0.740 73 D CB -0.692 40.133 40.800 0.042 0.000 1.000 73 D HN 0.241 nan 8.370 nan 0.000 0.416 74 P HA 0.089 nan 4.420 nan 0.000 0.225 74 P C -0.317 176.947 177.300 -0.059 0.000 1.768 74 P CA 0.027 63.114 63.100 -0.022 0.000 0.943 74 P CB -0.261 31.426 31.700 -0.022 0.000 1.936 75 R N 2.626 123.090 120.500 -0.061 0.000 2.294 75 R HA 0.356 4.696 4.340 -0.000 0.000 0.319 75 R C -2.114 174.009 176.300 -0.295 0.000 0.984 75 R CA -2.391 53.591 56.100 -0.196 0.000 0.861 75 R CB 0.804 31.113 30.300 0.014 0.000 1.104 75 R HN 0.218 nan 8.270 nan 0.000 0.451 76 P HA -0.223 nan 4.420 nan 0.000 0.264 76 P C -0.609 176.596 177.300 -0.158 0.000 1.156 76 P CA 0.637 63.552 63.100 -0.308 0.000 0.756 76 P CB 0.560 32.031 31.700 -0.381 0.000 0.764 77 E N 3.404 123.594 120.200 -0.018 0.000 2.265 77 E HA -0.022 4.328 4.350 -0.000 0.000 0.272 77 E C 0.209 176.838 176.600 0.048 0.000 1.067 77 E CA -0.464 55.978 56.400 0.070 0.000 0.900 77 E CB 0.339 30.113 29.700 0.122 0.000 1.017 77 E HN 0.295 nan 8.360 nan 0.000 0.431 78 Q N 2.252 122.065 119.800 0.022 0.000 2.450 78 Q HA -0.075 4.265 4.340 -0.000 0.000 0.294 78 Q C 0.785 176.527 176.000 -0.430 0.000 1.129 78 Q CA 0.237 55.971 55.803 -0.114 0.000 0.970 78 Q CB 1.138 29.768 28.738 -0.181 0.000 1.294 78 Q HN 0.533 nan 8.270 nan 0.000 0.453 79 V N 1.179 120.917 119.914 -0.293 0.000 2.581 79 V HA 0.014 4.134 4.120 -0.000 0.000 0.240 79 V C 1.107 177.149 176.094 -0.087 0.000 1.054 79 V CA 0.817 63.033 62.300 -0.139 0.000 1.076 79 V CB 0.248 32.047 31.823 -0.041 0.000 0.748 79 V HN 0.577 nan 8.190 nan 0.000 0.474 80 I N 0.754 121.207 120.570 -0.195 0.000 2.325 80 I HA 0.193 4.363 4.170 -0.000 0.000 0.285 80 I C 1.098 177.033 176.117 -0.303 0.000 1.128 80 I CA -0.188 60.991 61.300 -0.202 0.000 1.261 80 I CB 0.222 38.029 38.000 -0.322 0.000 1.529 80 I HN 0.363 nan 8.210 nan 0.000 0.557 81 H N 1.158 120.087 119.070 -0.235 0.000 2.518 81 H HA -0.124 4.432 4.556 -0.000 0.000 0.294 81 H C 0.241 175.185 175.328 -0.640 0.000 1.083 81 H CA 1.104 56.935 56.048 -0.361 0.000 1.264 81 H CB -0.318 29.267 29.762 -0.296 0.000 1.370 81 H HN 0.566 nan 8.280 nan 0.000 0.560 82 H N -1.517 117.018 119.070 -0.891 0.000 3.156 82 H HA 0.339 4.895 4.556 -0.000 0.000 0.319 82 H C -2.134 172.803 175.328 -0.652 0.000 1.067 82 H CA -1.266 54.241 56.048 -0.902 0.000 1.417 82 H CB 0.408 29.332 29.762 -1.396 0.000 2.050 82 H HN 0.060 nan 8.280 nan 0.000 0.473 83 I N 4.567 124.629 120.570 -0.847 0.000 2.529 83 I HA 0.484 4.654 4.170 -0.000 0.000 0.284 83 I C -1.511 174.275 176.117 -0.552 0.000 1.088 83 I CA -0.250 60.675 61.300 -0.626 0.000 1.062 83 I CB 1.001 38.756 38.000 -0.409 0.000 1.218 83 I HN 0.673 nan 8.210 nan 0.000 0.442 84 R N 6.236 126.442 120.500 -0.489 0.000 2.534 84 R HA 0.638 4.977 4.340 -0.000 0.000 0.301 84 R C -0.540 175.698 176.300 -0.103 0.000 0.961 84 R CA -0.764 55.208 56.100 -0.213 0.000 0.871 84 R CB 1.362 31.630 30.300 -0.053 0.000 1.170 84 R HN 0.742 nan 8.270 nan 0.000 0.446 85 R N 3.829 124.290 120.500 -0.065 0.000 2.679 85 R HA 0.142 4.482 4.340 -0.000 0.000 0.269 85 R C 0.107 176.396 176.300 -0.019 0.000 1.076 85 R CA -0.214 55.862 56.100 -0.041 0.000 1.160 85 R CB 0.510 30.792 30.300 -0.031 0.000 1.054 85 R HN 0.624 nan 8.270 nan 0.000 0.507 86 I N 0.118 120.676 120.570 -0.020 0.000 4.716 86 I HA 0.025 4.195 4.170 -0.000 0.000 0.240 86 I C 0.524 176.622 176.117 -0.032 0.000 1.006 86 I CA 0.236 61.526 61.300 -0.016 0.000 1.875 86 I CB -1.250 36.740 38.000 -0.018 0.000 1.537 86 I HN 0.570 nan 8.210 nan 0.000 0.461 87 S N 3.740 119.404 115.700 -0.060 0.000 2.611 87 S HA -0.013 4.457 4.470 -0.000 0.000 0.317 87 S C 0.258 174.824 174.600 -0.058 0.000 1.208 87 S CA 0.066 58.213 58.200 -0.088 0.000 1.217 87 S CB -0.779 62.318 63.200 -0.171 0.000 1.085 87 S HN 0.135 nan 8.310 nan 0.000 0.529 88 K N 5.384 125.763 120.400 -0.036 0.000 2.098 88 K HA 0.297 4.617 4.320 -0.000 0.000 0.244 88 K C -1.481 175.106 176.600 -0.023 0.000 1.014 88 K CA -2.184 54.088 56.287 -0.024 0.000 0.917 88 K CB 0.373 32.865 32.500 -0.012 0.000 1.072 88 K HN 0.317 nan 8.250 nan 0.000 0.477 89 P HA -0.135 nan 4.420 nan 0.000 0.225 89 P C 0.860 178.158 177.300 -0.003 0.000 1.148 89 P CA 1.162 64.254 63.100 -0.015 0.000 0.779 89 P CB 0.233 31.922 31.700 -0.017 0.000 0.780 90 G N -0.198 108.602 108.800 -0.000 0.000 2.447 90 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.211 90 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.211 90 G C 0.945 175.854 174.900 0.015 0.000 1.184 90 G CA -0.123 44.981 45.100 0.007 0.000 0.813 90 G HN 0.184 nan 8.290 nan 0.000 0.540 91 R N 1.202 121.708 120.500 0.011 0.000 2.278 91 R HA 0.278 4.618 4.340 -0.000 0.000 0.322 91 R C -0.445 175.858 176.300 0.006 0.000 1.058 91 R CA -0.677 55.434 56.100 0.018 0.000 0.991 91 R CB 0.369 30.677 30.300 0.013 0.000 1.140 91 R HN 0.044 nan 8.270 nan 0.000 0.518 92 R N 2.485 123.007 120.500 0.036 0.000 2.390 92 R HA 0.261 4.601 4.340 -0.000 0.000 0.291 92 R C -0.393 175.876 176.300 -0.052 0.000 1.070 92 R CA -0.557 55.534 56.100 -0.016 0.000 1.014 92 R CB 1.119 31.511 30.300 0.153 0.000 1.007 92 R HN 0.206 nan 8.270 nan 0.000 0.466 93 V N 4.230 123.982 119.914 -0.269 0.000 2.513 93 V HA 0.430 4.550 4.120 -0.000 0.000 0.299 93 V C -0.833 174.977 176.094 -0.473 0.000 1.035 93 V CA -0.752 61.430 62.300 -0.195 0.000 0.889 93 V CB 1.193 32.949 31.823 -0.111 0.000 0.988 93 V HN 0.565 nan 8.190 nan 0.000 0.440 94 Y N 2.760 123.068 120.300 0.012 0.000 2.442 94 Y HA 0.679 5.229 4.550 -0.000 0.000 0.344 94 Y C -0.129 175.779 175.900 0.014 0.000 0.976 94 Y CA -1.077 57.031 58.100 0.013 0.000 1.040 94 Y CB 2.394 40.860 38.460 0.009 0.000 1.228 94 Y HN 0.502 nan 8.280 nan 0.000 0.451 95 V N -0.200 119.792 119.914 0.130 0.000 2.483 95 V HA 0.821 4.941 4.120 -0.000 0.000 0.297 95 V C 0.127 176.270 176.094 0.080 0.000 1.027 95 V CA -0.819 61.531 62.300 0.084 0.000 0.855 95 V CB 1.359 33.208 31.823 0.044 0.000 0.995 95 V HN 0.975 nan 8.190 nan 0.000 0.424 96 G N 2.983 111.823 108.800 0.067 0.000 2.915 96 G HA2 0.456 4.416 3.960 -0.000 0.000 0.298 96 G HA3 0.456 4.416 3.960 -0.000 0.000 0.298 96 G C 0.670 175.593 174.900 0.038 0.000 0.837 96 G CA 0.469 45.600 45.100 0.051 0.000 1.752 96 G HN 1.891 nan 8.290 nan 0.000 0.526 97 V N 2.383 122.320 119.914 0.038 0.000 0.653 97 V HA -0.491 3.629 4.120 -0.000 0.000 0.092 97 V C 2.575 178.684 176.094 0.024 0.000 1.285 97 V CA 3.449 65.767 62.300 0.029 0.000 3.217 97 V CB -1.234 30.604 31.823 0.024 0.000 0.450 97 V HN 0.749 nan 8.190 nan 0.000 0.444 98 K N -0.005 120.407 120.400 0.021 0.000 2.228 98 K HA -0.254 4.066 4.320 -0.000 0.000 0.205 98 K C 1.838 178.449 176.600 0.018 0.000 1.045 98 K CA 2.156 58.453 56.287 0.017 0.000 0.931 98 K CB -0.341 32.168 32.500 0.015 0.000 0.727 98 K HN 0.849 nan 8.250 nan 0.000 0.458 99 E N 0.791 121.005 120.200 0.023 0.000 2.216 99 E HA -0.023 4.327 4.350 -0.000 0.000 0.192 99 E C 0.466 177.078 176.600 0.021 0.000 0.988 99 E CA -0.004 56.411 56.400 0.024 0.000 0.834 99 E CB -0.066 29.654 29.700 0.034 0.000 0.772 99 E HN 0.264 nan 8.360 nan 0.000 0.479 100 I N 3.414 123.997 120.570 0.021 0.000 2.948 100 I HA -0.093 4.077 4.170 -0.000 0.000 0.303 100 I C -1.801 174.323 176.117 0.013 0.000 1.224 100 I CA -0.701 60.609 61.300 0.017 0.000 1.442 100 I CB -0.158 37.853 38.000 0.018 0.000 1.328 100 I HN -0.006 nan 8.210 nan 0.000 0.578 101 P HA 0.454 nan 4.420 nan 0.000 0.287 101 P C -1.495 175.807 177.300 0.003 0.000 1.292 101 P CA -1.091 62.012 63.100 0.005 0.000 0.879 101 P CB 1.257 32.960 31.700 0.006 0.000 1.214 102 R N 0.099 120.595 120.500 -0.008 0.000 2.265 102 R HA 0.437 4.777 4.340 -0.000 0.000 0.328 102 R C -0.530 175.752 176.300 -0.030 0.000 0.969 102 R CA -0.717 55.376 56.100 -0.013 0.000 0.832 102 R CB 0.807 31.096 30.300 -0.019 0.000 1.139 102 R HN 0.152 nan 8.270 nan 0.000 0.457 103 V N 4.786 124.689 119.914 -0.017 0.000 2.397 103 V HA 0.068 4.188 4.120 -0.000 0.000 0.262 103 V C 0.736 176.767 176.094 -0.104 0.000 1.047 103 V CA -0.093 62.181 62.300 -0.044 0.000 1.003 103 V CB 0.152 31.999 31.823 0.041 0.000 1.037 103 V HN 0.729 nan 8.190 nan 0.000 0.480 104 R N 4.409 124.783 120.500 -0.210 0.000 3.267 104 R HA -0.174 4.166 4.340 -0.000 0.000 0.254 104 R C 0.770 176.990 176.300 -0.133 0.000 0.993 104 R CA 0.533 56.482 56.100 -0.252 0.000 0.670 104 R CB -1.467 28.639 30.300 -0.324 0.000 1.125 104 R HN 0.741 nan 8.270 nan 0.000 0.434 105 R N -1.284 119.156 120.500 -0.099 0.000 3.525 105 R HA -0.221 4.119 4.340 -0.000 0.000 0.276 105 R C 1.089 177.365 176.300 -0.040 0.000 1.116 105 R CA 1.777 57.839 56.100 -0.062 0.000 0.745 105 R CB -1.939 28.324 30.300 -0.061 0.000 1.185 105 R HN 1.313 nan 8.270 nan 0.000 0.454 106 G N -0.207 108.574 108.800 -0.032 0.000 2.205 106 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.261 106 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.261 106 G C 0.804 175.704 174.900 0.001 0.000 0.980 106 G CA 0.547 45.641 45.100 -0.010 0.000 0.632 106 G HN 0.450 nan 8.290 nan 0.000 0.533 107 L N 0.633 121.850 121.223 -0.009 0.000 2.131 107 L HA 0.352 4.692 4.340 -0.000 0.000 0.210 107 L C 1.813 178.720 176.870 0.062 0.000 1.092 107 L CA 2.014 56.860 54.840 0.010 0.000 0.759 107 L CB -0.457 41.596 42.059 -0.011 0.000 0.903 107 L HN 0.442 nan 8.230 nan 0.000 0.435 108 G N -0.693 108.155 108.800 0.079 0.000 2.641 108 G HA2 0.389 4.349 3.960 -0.000 0.000 0.239 108 G HA3 0.389 4.349 3.960 -0.000 0.000 0.239 108 G C -0.919 174.099 174.900 0.196 0.000 1.402 108 G CA -0.398 44.824 45.100 0.204 0.000 1.046 108 G HN 0.140 nan 8.290 nan 0.000 0.565 109 I N -1.485 119.244 120.570 0.266 0.000 2.934 109 I HA 0.681 4.851 4.170 -0.000 0.000 0.306 109 I C -1.162 175.041 176.117 0.142 0.000 1.110 109 I CA -1.409 60.015 61.300 0.207 0.000 1.019 109 I CB 2.318 40.503 38.000 0.308 0.000 1.227 109 I HN 0.609 nan 8.210 nan 0.000 0.434 110 A N 7.871 130.746 122.820 0.092 0.000 2.605 110 A HA 0.572 4.892 4.320 -0.000 0.000 0.293 110 A C -0.746 176.860 177.584 0.037 0.000 1.216 110 A CA -0.471 51.600 52.037 0.057 0.000 0.742 110 A CB 0.169 19.194 19.000 0.043 0.000 1.170 110 A HN 0.584 nan 8.150 nan 0.000 0.443 111 I N 2.409 122.992 120.570 0.021 0.000 2.638 111 I HA 0.521 4.691 4.170 -0.000 0.000 0.286 111 I C -0.041 176.075 176.117 -0.002 0.000 1.088 111 I CA -0.230 61.068 61.300 -0.002 0.000 1.397 111 I CB 0.982 38.962 38.000 -0.032 0.000 1.414 111 I HN 0.692 nan 8.210 nan 0.000 0.566 112 L N 2.268 123.490 121.223 -0.002 0.000 3.002 112 L HA 0.490 4.830 4.340 -0.000 0.000 0.267 112 L C -0.740 176.156 176.870 0.043 0.000 0.997 112 L CA -0.531 54.322 54.840 0.022 0.000 0.961 112 L CB 1.279 43.346 42.059 0.012 0.000 1.502 112 L HN 0.457 nan 8.230 nan 0.000 0.408 113 S N -0.468 115.286 115.700 0.091 0.000 2.707 113 S HA 0.925 5.394 4.470 -0.000 0.000 0.276 113 S C -0.400 174.253 174.600 0.088 0.000 1.179 113 S CA 0.566 58.843 58.200 0.128 0.000 0.992 113 S CB 1.169 64.505 63.200 0.227 0.000 1.030 113 S HN 1.399 nan 8.310 nan 0.000 0.554 114 T N -0.495 114.115 114.554 0.094 0.000 2.843 114 T HA 0.235 4.585 4.350 -0.000 0.000 0.337 114 T C 1.051 175.793 174.700 0.070 0.000 1.754 114 T CA 0.165 62.311 62.100 0.077 0.000 1.052 114 T CB 0.157 69.059 68.868 0.057 0.000 1.588 114 T HN 0.957 nan 8.240 nan 0.000 0.493 115 S N 2.262 117.999 115.700 0.061 0.000 2.414 115 S HA -0.146 4.324 4.470 -0.000 0.000 0.241 115 S C 0.611 175.237 174.600 0.044 0.000 1.079 115 S CA 1.268 59.498 58.200 0.049 0.000 1.087 115 S CB -0.556 62.668 63.200 0.039 0.000 0.927 115 S HN 0.695 nan 8.310 nan 0.000 0.456 116 K N 1.415 121.839 120.400 0.040 0.000 2.463 116 K HA 0.561 4.881 4.320 -0.000 0.000 0.255 116 K C 0.125 176.744 176.600 0.032 0.000 0.942 116 K CA -0.051 56.256 56.287 0.034 0.000 0.814 116 K CB 1.660 34.176 32.500 0.026 0.000 1.122 116 K HN 0.485 nan 8.250 nan 0.000 0.425 117 G N 0.660 109.478 108.800 0.030 0.000 2.825 117 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.684 117 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.684 117 G C -0.749 174.162 174.900 0.018 0.000 1.528 117 G CA -0.926 44.185 45.100 0.018 0.000 0.963 117 G HN 0.348 nan 8.290 nan 0.000 0.577 118 V N 3.037 122.944 119.914 -0.012 0.000 2.350 118 V HA 0.713 4.833 4.120 -0.000 0.000 0.285 118 V C 0.935 177.005 176.094 -0.040 0.000 1.014 118 V CA 0.053 62.331 62.300 -0.037 0.000 0.831 118 V CB 0.542 32.285 31.823 -0.134 0.000 1.000 118 V HN 0.996 nan 8.190 nan 0.000 0.433 119 L N 2.439 123.652 121.223 -0.016 0.000 2.192 119 L HA 0.917 5.257 4.340 -0.000 0.000 0.250 119 L C 0.193 177.065 176.870 0.004 0.000 1.114 119 L CA -0.849 53.987 54.840 -0.007 0.000 1.065 119 L CB 1.799 43.861 42.059 0.004 0.000 1.609 119 L HN 0.522 nan 8.230 nan 0.000 0.495 120 T N -3.438 111.125 114.554 0.016 0.000 2.944 120 T HA 0.190 4.540 4.350 -0.000 0.000 0.284 120 T C 0.670 175.386 174.700 0.027 0.000 1.010 120 T CA -0.005 62.112 62.100 0.029 0.000 1.025 120 T CB 1.202 70.095 68.868 0.042 0.000 1.079 120 T HN 0.774 nan 8.240 nan 0.000 0.516 121 D N 0.560 120.979 120.400 0.033 0.000 2.362 121 D HA -0.209 4.431 4.640 -0.000 0.000 0.215 121 D C 1.321 177.634 176.300 0.022 0.000 0.978 121 D CA 1.013 55.030 54.000 0.027 0.000 0.921 121 D CB 0.028 40.846 40.800 0.030 0.000 0.895 121 D HN 0.691 nan 8.370 nan 0.000 0.494 122 R N -0.329 120.184 120.500 0.022 0.000 2.383 122 R HA 0.165 4.505 4.340 -0.000 0.000 0.205 122 R C 2.117 178.426 176.300 0.014 0.000 0.875 122 R CA -0.018 56.092 56.100 0.016 0.000 1.039 122 R CB 0.242 30.551 30.300 0.015 0.000 1.267 122 R HN 0.135 nan 8.270 nan 0.000 0.635 123 E N 1.701 121.910 120.200 0.015 0.000 2.047 123 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 123 E C 1.991 178.599 176.600 0.014 0.000 0.987 123 E CA 1.388 57.796 56.400 0.013 0.000 0.799 123 E CB -0.058 29.649 29.700 0.012 0.000 0.752 123 E HN 0.288 nan 8.360 nan 0.000 0.449 124 A N 1.601 124.430 122.820 0.016 0.000 1.929 124 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 124 A C 2.114 179.709 177.584 0.018 0.000 1.176 124 A CA 1.280 53.329 52.037 0.019 0.000 0.628 124 A CB -0.417 18.596 19.000 0.022 0.000 0.816 124 A HN 0.077 nan 8.150 nan 0.000 0.444 125 R N 0.185 120.695 120.500 0.017 0.000 2.088 125 R HA -0.212 4.128 4.340 -0.000 0.000 0.232 125 R C 2.337 178.645 176.300 0.013 0.000 1.136 125 R CA 2.167 58.275 56.100 0.015 0.000 0.926 125 R CB -0.370 29.938 30.300 0.013 0.000 0.837 125 R HN 0.522 nan 8.270 nan 0.000 0.429 126 K N 0.431 120.838 120.400 0.011 0.000 1.987 126 K HA -0.206 4.114 4.320 -0.000 0.000 0.216 126 K C 2.127 178.733 176.600 0.010 0.000 1.051 126 K CA 1.825 58.117 56.287 0.010 0.000 0.942 126 K CB -0.444 32.061 32.500 0.008 0.000 0.722 126 K HN 0.278 nan 8.250 nan 0.000 0.444 127 L N 1.055 122.285 121.223 0.012 0.000 2.081 127 L HA -0.118 4.222 4.340 -0.000 0.000 0.212 127 L C 0.517 177.395 176.870 0.014 0.000 1.080 127 L CA 2.325 57.172 54.840 0.013 0.000 0.754 127 L CB -1.753 40.315 42.059 0.014 0.000 0.893 127 L HN 0.718 nan 8.230 nan 0.000 0.433 128 G N -1.048 107.761 108.800 0.015 0.000 2.815 128 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.234 128 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.234 128 G C 0.134 175.046 174.900 0.019 0.000 0.971 128 G CA 0.612 45.721 45.100 0.016 0.000 1.124 128 G HN 0.864 nan 8.290 nan 0.000 0.435 129 V N -0.097 119.831 119.914 0.023 0.000 5.994 129 V HA 0.996 5.116 4.120 -0.000 0.000 0.089 129 V C 1.463 177.578 176.094 0.035 0.000 0.983 129 V CA 0.967 63.284 62.300 0.028 0.000 1.023 129 V CB 0.418 32.259 31.823 0.030 0.000 1.609 129 V HN 2.728 nan 8.190 nan 0.000 0.642 130 G N -1.415 107.409 108.800 0.041 0.000 2.355 130 G HA2 0.589 4.549 3.960 -0.000 0.000 0.619 130 G HA3 0.589 4.549 3.960 -0.000 0.000 0.619 130 G C -0.185 174.757 174.900 0.069 0.000 1.337 130 G CA 0.170 45.301 45.100 0.052 0.000 0.993 130 G HN 2.549 nan 8.290 nan 0.000 0.599 131 G N -1.276 107.575 108.800 0.085 0.000 2.327 131 G HA2 0.557 4.517 3.960 -0.000 0.000 0.291 131 G HA3 0.557 4.517 3.960 -0.000 0.000 0.291 131 G C -0.864 174.064 174.900 0.047 0.000 1.290 131 G CA 0.202 45.368 45.100 0.110 0.000 0.857 131 G HN 1.055 nan 8.290 nan 0.000 0.520 132 E N 0.090 120.273 120.200 -0.028 0.000 2.406 132 E HA 0.092 4.442 4.350 -0.000 0.000 0.258 132 E C -0.171 176.342 176.600 -0.146 0.000 1.043 132 E CA -0.328 55.890 56.400 -0.303 0.000 0.929 132 E CB 0.586 30.100 29.700 -0.310 0.000 0.969 132 E HN 0.409 nan 8.360 nan 0.000 0.462 133 L N 7.739 128.868 121.223 -0.156 0.000 2.505 133 L HA -0.031 4.309 4.340 -0.000 0.000 0.279 133 L C 1.405 178.239 176.870 -0.061 0.000 1.211 133 L CA -0.361 54.436 54.840 -0.070 0.000 1.059 133 L CB 0.028 42.055 42.059 -0.053 0.000 1.340 133 L HN 0.720 nan 8.230 nan 0.000 0.447 134 I N 2.539 123.097 120.570 -0.021 0.000 2.087 134 I HA -0.263 3.907 4.170 -0.000 0.000 0.240 134 I C 1.081 177.192 176.117 -0.009 0.000 1.054 134 I CA 1.500 62.805 61.300 0.009 0.000 1.311 134 I CB -0.939 37.100 38.000 0.065 0.000 1.024 134 I HN 0.808 nan 8.210 nan 0.000 0.402 135 C N -1.153 118.140 119.300 -0.012 0.000 3.167 135 C HA 0.577 5.037 4.460 -0.000 0.000 0.348 135 C C -1.313 173.672 174.990 -0.008 0.000 1.394 135 C CA -1.109 57.898 59.018 -0.019 0.000 1.204 135 C CB 1.252 28.966 27.740 -0.044 0.000 1.467 135 C HN 0.499 nan 8.230 nan 0.000 0.446 136 E N 0.486 120.685 120.200 -0.003 0.000 2.392 136 E HA 0.904 5.254 4.350 -0.000 0.000 0.269 136 E C -0.796 175.818 176.600 0.023 0.000 0.924 136 E CA -0.757 55.669 56.400 0.045 0.000 0.784 136 E CB 1.485 31.243 29.700 0.097 0.000 1.292 136 E HN 1.422 nan 8.360 nan 0.000 0.447 137 V N -0.878 119.093 119.914 0.095 0.000 3.181 137 V HA 0.818 4.938 4.120 -0.000 0.000 0.308 137 V C -1.062 175.237 176.094 0.342 0.000 1.214 137 V CA -0.793 61.493 62.300 -0.022 0.000 1.053 137 V CB 1.570 33.133 31.823 -0.433 0.000 1.069 137 V HN 1.013 nan 8.190 nan 0.000 0.441 138 W N 0.000 121.275 121.300 -0.042 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.492 57.345 0.244 0.000 1.226 138 W CB 0.000 29.575 29.460 0.192 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535