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 1mh5_1_H DATA FIRST_RESID 2 DATA SEQUENCE VQLQQPGAEL VKPGASVKLS cKASGYTFTS NWINWVKQRP GQGLEWIGNI DATA SEQUENCE PDSYRTNYNE KFKRKATLTV DTSSSTAYMQ LTSDDSAVYY cVRKHYSYVV DATA SEQUENCE YWGQGTLVTV SAAKTTAPSV YPLAPXXXXX XXXXSSVTLG cLVKGYFPEP DATA SEQUENCE VTLXXTWXXX NSGSLSSGXV HTFPAVLQSX XDLYTLSSSV TVXXXXXXXX DATA SEQUENCE XXXITXcNVA HPA 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.841 176.094 -0.422 0.000 1.182 2 V CA 0.000 62.148 62.300 -0.253 0.000 1.235 2 V CB 0.000 31.498 31.823 -0.541 0.000 1.184 3 Q N 2.712 122.452 119.800 -0.100 0.000 2.214 3 Q HA 0.832 5.172 4.340 -0.000 0.000 0.251 3 Q C -0.949 175.104 176.000 0.087 0.000 0.936 3 Q CA -0.375 55.422 55.803 -0.010 0.000 0.894 3 Q CB 1.946 30.701 28.738 0.028 0.000 1.252 3 Q HN 0.675 nan 8.270 nan 0.000 0.448 4 L N 3.834 125.156 121.223 0.166 0.000 2.514 4 L HA 0.311 4.651 4.340 -0.000 0.000 0.257 4 L C -0.841 176.100 176.870 0.119 0.000 1.101 4 L CA -0.623 54.312 54.840 0.158 0.000 0.911 4 L CB 1.342 43.532 42.059 0.218 0.000 1.162 4 L HN 0.524 nan 8.230 nan 0.000 0.477 5 Q N 2.805 122.646 119.800 0.068 0.000 2.332 5 Q HA 0.338 4.678 4.340 -0.000 0.000 0.263 5 Q C -0.698 175.336 176.000 0.057 0.000 0.979 5 Q CA 0.181 56.019 55.803 0.058 0.000 0.885 5 Q CB 2.014 30.769 28.738 0.030 0.000 1.218 5 Q HN 0.517 nan 8.270 nan 0.000 0.405 6 Q N 1.958 121.801 119.800 0.072 0.000 2.315 6 Q HA 0.402 4.742 4.340 -0.000 0.000 0.273 6 Q C -2.391 173.654 176.000 0.075 0.000 1.053 6 Q CA -1.868 53.988 55.803 0.089 0.000 0.817 6 Q CB 2.444 31.248 28.738 0.109 0.000 1.326 6 Q HN 0.430 nan 8.270 nan 0.000 0.423 7 P HA -0.011 nan 4.420 nan 0.000 0.269 7 P C 0.382 177.705 177.300 0.039 0.000 1.209 7 P CA 0.120 63.249 63.100 0.049 0.000 0.776 7 P CB 0.892 32.622 31.700 0.049 0.000 0.876 8 G N 1.823 110.631 108.800 0.013 0.000 2.446 8 G HA2 0.078 4.038 3.960 -0.000 0.000 0.217 8 G HA3 0.078 4.038 3.960 -0.000 0.000 0.217 8 G C 0.511 175.405 174.900 -0.009 0.000 1.168 8 G CA 1.033 46.132 45.100 -0.001 0.000 0.771 8 G HN 0.883 nan 8.290 nan 0.000 0.551 9 A N -1.627 121.181 122.820 -0.019 0.000 2.564 9 A HA 0.779 5.099 4.320 -0.000 0.000 0.288 9 A C -1.482 176.097 177.584 -0.009 0.000 1.164 9 A CA -0.598 51.425 52.037 -0.024 0.000 0.712 9 A CB 1.571 20.534 19.000 -0.061 0.000 1.303 9 A HN 0.042 nan 8.150 nan 0.000 0.418 10 E N 0.263 120.461 120.200 -0.004 0.000 2.349 10 E HA 0.288 4.637 4.350 -0.000 0.000 0.290 10 E C -2.038 174.570 176.600 0.012 0.000 0.901 10 E CA -0.464 55.940 56.400 0.008 0.000 0.800 10 E CB 1.802 31.513 29.700 0.018 0.000 1.303 10 E HN 0.526 nan 8.360 nan 0.000 0.397 11 L N 3.444 124.681 121.223 0.023 0.000 2.257 11 L HA 0.428 4.768 4.340 -0.000 0.000 0.290 11 L C -1.178 175.727 176.870 0.059 0.000 1.044 11 L CA -0.531 54.342 54.840 0.055 0.000 0.810 11 L CB 1.162 43.279 42.059 0.096 0.000 1.193 11 L HN 0.261 nan 8.230 nan 0.000 0.425 12 V N 4.986 124.937 119.914 0.062 0.000 2.604 12 V HA 0.518 4.638 4.120 -0.000 0.000 0.305 12 V C -0.061 176.069 176.094 0.059 0.000 1.043 12 V CA -1.104 61.224 62.300 0.047 0.000 0.888 12 V CB 1.751 33.592 31.823 0.030 0.000 0.995 12 V HN 0.567 nan 8.190 nan 0.000 0.429 13 K N 3.700 124.127 120.400 0.045 0.000 2.298 13 K HA 0.344 4.664 4.320 -0.000 0.000 0.280 13 K C -2.595 174.027 176.600 0.037 0.000 1.032 13 K CA -1.963 54.351 56.287 0.044 0.000 0.958 13 K CB 0.778 33.297 32.500 0.031 0.000 0.978 13 K HN 0.344 nan 8.250 nan 0.000 0.472 14 P HA -0.018 nan 4.420 nan 0.000 0.264 14 P C 0.749 178.062 177.300 0.022 0.000 1.193 14 P CA 0.766 63.887 63.100 0.035 0.000 0.763 14 P CB 0.471 32.193 31.700 0.036 0.000 0.810 15 G N 1.549 110.359 108.800 0.018 0.000 2.241 15 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.244 15 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.244 15 G C 0.498 175.399 174.900 0.002 0.000 0.998 15 G CA 0.101 45.206 45.100 0.009 0.000 0.621 15 G HN 0.845 nan 8.290 nan 0.000 0.519 16 A N -0.062 122.760 122.820 0.004 0.000 2.240 16 A HA 0.908 5.228 4.320 -0.000 0.000 0.292 16 A C 0.798 178.375 177.584 -0.013 0.000 1.121 16 A CA 0.974 53.008 52.037 -0.005 0.000 0.851 16 A CB 0.759 19.759 19.000 -0.000 0.000 1.167 16 A HN 1.932 nan 8.150 nan 0.000 0.503 17 S N -1.927 113.757 115.700 -0.026 0.000 2.677 17 S HA 0.770 5.239 4.470 -0.000 0.000 0.304 17 S C -0.786 173.783 174.600 -0.053 0.000 1.108 17 S CA -0.454 57.719 58.200 -0.044 0.000 0.944 17 S CB 1.305 64.474 63.200 -0.052 0.000 1.127 17 S HN 1.808 nan 8.310 nan 0.000 0.511 18 V N 0.097 119.963 119.914 -0.081 0.000 3.049 18 V HA 0.719 4.838 4.120 -0.000 0.000 0.309 18 V C -1.653 174.370 176.094 -0.119 0.000 1.148 18 V CA -0.822 61.428 62.300 -0.084 0.000 0.990 18 V CB 2.196 33.973 31.823 -0.076 0.000 1.039 18 V HN 1.090 nan 8.190 nan 0.000 0.430 19 K N 5.665 126.008 120.400 -0.096 0.000 2.425 19 K HA 0.633 4.952 4.320 -0.000 0.000 0.259 19 K C -1.399 175.179 176.600 -0.037 0.000 0.978 19 K CA -0.558 55.668 56.287 -0.101 0.000 0.883 19 K CB 1.100 33.532 32.500 -0.114 0.000 1.110 19 K HN 0.710 nan 8.250 nan 0.000 0.436 20 L N 3.125 124.299 121.223 -0.083 0.000 2.334 20 L HA 0.395 4.734 4.340 -0.000 0.000 0.277 20 L C 0.274 177.281 176.870 0.227 0.000 1.075 20 L CA -0.656 54.197 54.840 0.021 0.000 0.804 20 L CB 1.633 43.635 42.059 -0.096 0.000 1.174 20 L HN 0.705 nan 8.230 nan 0.000 0.438 21 S N 0.974 116.857 115.700 0.305 0.000 2.621 21 S HA 0.606 5.076 4.470 -0.000 0.000 0.302 21 S C -0.725 174.015 174.600 0.232 0.000 1.093 21 S CA -0.788 57.566 58.200 0.255 0.000 1.017 21 S CB 1.992 65.322 63.200 0.216 0.000 1.077 21 S HN 0.725 nan 8.310 nan 0.000 0.517 22 c N 2.475 121.115 118.600 0.066 0.000 2.789 22 c HA 0.601 5.171 4.570 -0.000 0.000 0.324 22 c C -0.944 173.098 174.090 -0.080 0.000 1.042 22 c CA -0.603 55.738 56.329 0.020 0.000 1.396 22 c CB -0.728 41.767 42.510 -0.026 0.000 1.870 22 c HN 0.994 nan 8.230 nan 0.000 0.470 23 K N 3.630 123.986 120.400 -0.074 0.000 2.316 23 K HA 0.622 4.942 4.320 -0.000 0.000 0.289 23 K C 0.386 176.923 176.600 -0.105 0.000 1.070 23 K CA 0.384 56.592 56.287 -0.133 0.000 0.928 23 K CB 1.057 33.502 32.500 -0.092 0.000 1.039 23 K HN 0.807 nan 8.250 nan 0.000 0.480 24 A N 2.405 125.103 122.820 -0.204 0.000 2.279 24 A HA 0.734 5.054 4.320 -0.000 0.000 0.303 24 A C -0.520 176.951 177.584 -0.189 0.000 1.108 24 A CA -0.316 51.663 52.037 -0.097 0.000 0.830 24 A CB 0.608 19.581 19.000 -0.046 0.000 1.106 24 A HN 0.764 nan 8.150 nan 0.000 0.493 25 S N -1.019 114.630 115.700 -0.084 0.000 2.565 25 S HA 0.596 5.066 4.470 -0.000 0.000 0.274 25 S C 0.184 174.791 174.600 0.011 0.000 1.144 25 S CA 0.249 58.385 58.200 -0.106 0.000 0.849 25 S CB 0.774 63.930 63.200 -0.073 0.000 1.103 25 S HN 2.670 nan 8.310 nan 0.000 0.455 26 G N 0.327 109.117 108.800 -0.016 0.000 2.141 26 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.242 26 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.242 26 G C -0.292 174.703 174.900 0.159 0.000 0.982 26 G CA 1.066 46.197 45.100 0.052 0.000 0.662 26 G HN 2.278 nan 8.290 nan 0.000 0.527 27 Y N -2.923 117.368 120.300 -0.016 0.000 2.677 27 Y HA 0.656 5.206 4.550 -0.000 0.000 0.334 27 Y C -0.038 175.884 175.900 0.037 0.000 1.196 27 Y CA -0.863 57.245 58.100 0.013 0.000 1.059 27 Y CB 0.300 38.764 38.460 0.006 0.000 1.315 27 Y HN 0.157 nan 8.280 nan 0.000 0.455 28 T N 4.267 118.881 114.554 0.099 0.000 2.961 28 T HA 0.037 4.387 4.350 -0.000 0.000 0.270 28 T C 0.739 175.383 174.700 -0.093 0.000 0.926 28 T CA 0.092 62.179 62.100 -0.022 0.000 1.112 28 T CB -0.669 68.221 68.868 0.037 0.000 0.926 28 T HN 0.618 nan 8.240 nan 0.000 0.612 29 F N 3.931 123.569 119.950 -0.520 0.000 2.063 29 F HA -0.298 4.229 4.527 -0.000 0.000 0.297 29 F C 2.624 178.309 175.800 -0.191 0.000 1.099 29 F CA 2.495 60.216 58.000 -0.464 0.000 1.220 29 F CB -0.930 37.828 39.000 -0.403 0.000 0.972 29 F HN 0.579 nan 8.300 nan 0.000 0.487 30 T N -3.199 111.198 114.554 -0.263 0.000 3.007 30 T HA -0.091 4.259 4.350 -0.000 0.000 0.270 30 T C 1.907 176.378 174.700 -0.381 0.000 1.107 30 T CA 1.301 63.172 62.100 -0.381 0.000 1.118 30 T CB -0.637 68.094 68.868 -0.227 0.000 0.889 30 T HN 0.269 nan 8.240 nan 0.000 0.506 31 S N 1.444 116.967 115.700 -0.294 0.000 2.501 31 S HA 0.162 4.631 4.470 -0.000 0.000 0.220 31 S C 0.601 174.934 174.600 -0.445 0.000 0.997 31 S CA -0.323 57.646 58.200 -0.386 0.000 0.919 31 S CB -0.103 62.881 63.200 -0.360 0.000 0.778 31 S HN 0.613 nan 8.310 nan 0.000 0.523 32 N N 0.378 118.922 118.700 -0.260 0.000 2.362 32 N HA 0.235 4.975 4.740 -0.000 0.000 0.298 32 N C -1.247 174.188 175.510 -0.125 0.000 1.048 32 N CA -0.445 52.517 53.050 -0.146 0.000 0.858 32 N CB 1.032 39.498 38.487 -0.034 0.000 1.218 32 N HN 0.195 nan 8.380 nan 0.000 0.488 33 W N 1.438 122.670 121.300 -0.114 0.000 2.148 33 W HA 0.189 4.849 4.660 -0.000 0.000 0.347 33 W C 0.486 176.934 176.519 -0.118 0.000 1.288 33 W CA -0.026 57.261 57.345 -0.097 0.000 1.252 33 W CB 0.442 29.870 29.460 -0.054 0.000 1.156 33 W HN 0.197 nan 8.180 nan 0.000 0.580 34 I N 3.889 124.562 120.570 0.172 0.000 2.389 34 I HA 0.207 4.377 4.170 -0.000 0.000 0.288 34 I C -0.306 175.852 176.117 0.067 0.000 0.999 34 I CA -0.906 60.416 61.300 0.037 0.000 1.129 34 I CB 0.694 38.708 38.000 0.024 0.000 1.288 34 I HN 0.437 nan 8.210 nan 0.000 0.444 35 N N 5.097 123.746 118.700 -0.084 0.000 2.370 35 N HA 0.415 5.155 4.740 -0.000 0.000 0.303 35 N C -1.467 173.881 175.510 -0.270 0.000 1.103 35 N CA -0.442 52.592 53.050 -0.027 0.000 0.848 35 N CB 2.338 40.855 38.487 0.051 0.000 1.235 35 N HN 0.371 nan 8.380 nan 0.000 0.496 36 W N 0.909 122.103 121.300 -0.177 0.000 2.529 36 W HA 0.527 5.187 4.660 -0.000 0.000 0.321 36 W C -0.427 175.989 176.519 -0.171 0.000 1.047 36 W CA -0.522 56.734 57.345 -0.149 0.000 1.216 36 W CB 1.329 30.689 29.460 -0.167 0.000 1.357 36 W HN -0.017 nan 8.180 nan 0.000 0.489 37 V N 3.264 123.289 119.914 0.185 0.000 2.735 37 V HA 0.442 4.562 4.120 -0.000 0.000 0.310 37 V C -0.398 175.840 176.094 0.239 0.000 1.061 37 V CA -1.557 60.867 62.300 0.206 0.000 0.913 37 V CB 1.823 33.814 31.823 0.281 0.000 1.005 37 V HN 0.418 nan 8.190 nan 0.000 0.428 38 K N 3.187 123.653 120.400 0.110 0.000 2.164 38 K HA 0.687 5.007 4.320 -0.000 0.000 0.258 38 K C -0.891 175.706 176.600 -0.005 0.000 0.951 38 K CA -0.576 55.654 56.287 -0.095 0.000 0.844 38 K CB 1.624 34.056 32.500 -0.114 0.000 1.099 38 K HN 0.766 nan 8.250 nan 0.000 0.435 39 Q N 3.868 123.587 119.800 -0.134 0.000 2.309 39 Q HA 0.236 4.576 4.340 -0.000 0.000 0.254 39 Q C -1.227 174.719 176.000 -0.090 0.000 0.938 39 Q CA -0.842 54.950 55.803 -0.018 0.000 0.789 39 Q CB 1.126 29.932 28.738 0.113 0.000 1.313 39 Q HN 0.517 nan 8.270 nan 0.000 0.438 40 R N 3.624 124.102 120.500 -0.036 0.000 2.490 40 R HA 0.290 4.630 4.340 -0.000 0.000 0.280 40 R C -2.410 173.885 176.300 -0.008 0.000 1.077 40 R CA -1.818 54.265 56.100 -0.028 0.000 1.065 40 R CB 0.265 30.573 30.300 0.013 0.000 1.003 40 R HN 0.516 nan 8.270 nan 0.000 0.470 41 P HA -0.102 nan 4.420 nan 0.000 0.257 41 P C 0.638 177.950 177.300 0.021 0.000 1.162 41 P CA 1.271 64.373 63.100 0.004 0.000 0.762 41 P CB 0.224 31.930 31.700 0.010 0.000 0.753 42 G N 1.542 110.356 108.800 0.023 0.000 2.184 42 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.264 42 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.264 42 G C 0.183 175.099 174.900 0.027 0.000 0.975 42 G CA -0.150 44.966 45.100 0.027 0.000 0.642 42 G HN 0.556 nan 8.290 nan 0.000 0.536 43 Q N -0.006 119.812 119.800 0.029 0.000 2.576 43 Q HA 0.671 5.011 4.340 -0.000 0.000 0.249 43 Q C 0.960 176.985 176.000 0.042 0.000 1.041 43 Q CA -0.266 55.559 55.803 0.036 0.000 0.928 43 Q CB 0.505 29.267 28.738 0.041 0.000 1.302 43 Q HN 0.469 nan 8.270 nan 0.000 0.504 44 G N -0.116 108.715 108.800 0.051 0.000 2.508 44 G HA2 0.522 4.482 3.960 -0.000 0.000 0.278 44 G HA3 0.522 4.482 3.960 -0.000 0.000 0.278 44 G C -0.500 174.456 174.900 0.094 0.000 1.389 44 G CA -0.677 44.459 45.100 0.061 0.000 1.050 44 G HN 0.301 nan 8.290 nan 0.000 0.522 45 L N -0.646 120.648 121.223 0.118 0.000 2.334 45 L HA 0.607 4.947 4.340 -0.000 0.000 0.275 45 L C -0.013 176.981 176.870 0.207 0.000 1.036 45 L CA -0.500 54.450 54.840 0.183 0.000 0.807 45 L CB 1.860 44.051 42.059 0.219 0.000 1.231 45 L HN 0.582 nan 8.230 nan 0.000 0.438 46 E N 1.056 121.400 120.200 0.240 0.000 2.278 46 E HA 0.179 4.529 4.350 -0.000 0.000 0.272 46 E C -1.867 174.911 176.600 0.296 0.000 0.890 46 E CA -0.731 55.837 56.400 0.280 0.000 0.770 46 E CB 1.537 31.421 29.700 0.308 0.000 1.212 46 E HN 0.479 nan 8.360 nan 0.000 0.415 47 W N 6.855 128.231 121.300 0.126 0.000 2.345 47 W HA 0.294 4.954 4.660 -0.000 0.000 0.308 47 W C -0.150 176.400 176.519 0.053 0.000 1.273 47 W CA -0.156 57.229 57.345 0.066 0.000 1.243 47 W CB 0.488 29.975 29.460 0.045 0.000 1.260 47 W HN 0.677 nan 8.180 nan 0.000 0.509 48 I N 4.448 124.624 120.570 -0.658 0.000 2.364 48 I HA 0.338 4.508 4.170 -0.000 0.000 0.241 48 I C 1.469 176.909 176.117 -1.128 0.000 1.082 48 I CA 0.979 61.789 61.300 -0.817 0.000 1.401 48 I CB -0.485 37.080 38.000 -0.726 0.000 1.126 48 I HN 0.538 nan 8.210 nan 0.000 0.429 49 G N 0.298 108.180 108.800 -1.530 0.000 2.349 49 G HA2 0.376 4.336 3.960 -0.000 0.000 0.294 49 G HA3 0.376 4.336 3.960 -0.000 0.000 0.294 49 G C -2.130 172.407 174.900 -0.605 0.000 1.380 49 G CA -0.522 43.722 45.100 -1.427 0.000 0.811 49 G HN 0.273 nan 8.290 nan 0.000 0.519 50 N N -1.280 117.337 118.700 -0.138 0.000 2.647 50 N HA 0.828 5.568 4.740 -0.000 0.000 0.266 50 N C -0.772 174.905 175.510 0.279 0.000 1.373 50 N CA -0.527 52.643 53.050 0.200 0.000 0.807 50 N CB 2.172 40.870 38.487 0.352 0.000 1.513 50 N HN 1.006 nan 8.380 nan 0.000 0.505 51 I N -1.984 118.827 120.570 0.402 0.000 3.627 51 I HA 0.628 4.798 4.170 -0.000 0.000 0.303 51 I C -2.453 173.648 176.117 -0.028 0.000 1.209 51 I CA -1.649 59.779 61.300 0.214 0.000 1.132 51 I CB 2.440 40.494 38.000 0.090 0.000 1.290 51 I HN 0.455 nan 8.210 nan 0.000 0.437 52 P HA 0.230 nan 4.420 nan 0.000 0.411 52 P C -0.067 176.819 177.300 -0.689 0.000 1.133 52 P CA 0.086 62.720 63.100 -0.777 0.000 1.549 52 P CB 0.708 31.817 31.700 -0.984 0.000 1.380 53 D N 0.335 120.407 120.400 -0.547 0.000 2.144 53 D HA -0.113 4.527 4.640 -0.000 0.000 0.200 53 D C 1.549 177.710 176.300 -0.233 0.000 0.978 53 D CA 2.010 55.787 54.000 -0.372 0.000 0.833 53 D CB 0.081 40.637 40.800 -0.407 0.000 0.961 53 D HN 0.077 nan 8.370 nan 0.000 0.470 54 S N -2.391 113.158 115.700 -0.251 0.000 2.632 54 S HA 0.081 4.551 4.470 -0.000 0.000 0.237 54 S C 0.272 174.964 174.600 0.154 0.000 1.037 54 S CA -0.383 57.795 58.200 -0.036 0.000 1.009 54 S CB -0.161 62.980 63.200 -0.099 0.000 0.974 54 S HN 0.272 nan 8.310 nan 0.000 0.544 55 Y N 0.412 120.631 120.300 -0.135 0.000 4.668 55 Y HA -0.190 4.360 4.550 -0.000 0.000 0.234 55 Y C 0.613 176.498 175.900 -0.026 0.000 1.056 55 Y CA 0.380 58.441 58.100 -0.066 0.000 2.025 55 Y CB -2.087 36.361 38.460 -0.020 0.000 1.613 55 Y HN 0.432 nan 8.280 nan 0.000 0.653 56 R N 2.588 123.109 120.500 0.034 0.000 2.442 56 R HA 0.485 4.825 4.340 -0.000 0.000 0.291 56 R C 0.100 176.501 176.300 0.168 0.000 1.069 56 R CA 0.697 56.861 56.100 0.106 0.000 1.022 56 R CB 0.558 30.918 30.300 0.100 0.000 0.976 56 R HN 0.280 nan 8.270 nan 0.000 0.443 57 T N 0.656 115.337 114.554 0.213 0.000 2.924 57 T HA 0.642 4.992 4.350 -0.000 0.000 0.291 57 T C -0.735 174.060 174.700 0.158 0.000 1.045 57 T CA -1.034 61.165 62.100 0.164 0.000 1.015 57 T CB 1.468 70.361 68.868 0.042 0.000 1.103 57 T HN 0.624 nan 8.240 nan 0.000 0.496 58 N N -0.011 118.700 118.700 0.018 0.000 2.310 58 N HA 0.542 5.282 4.740 -0.000 0.000 0.292 58 N C -1.975 173.456 175.510 -0.132 0.000 1.049 58 N CA -0.652 52.468 53.050 0.117 0.000 0.849 58 N CB 1.787 40.442 38.487 0.278 0.000 1.532 58 N HN 0.609 nan 8.380 nan 0.000 0.479 59 Y N 0.273 120.668 120.300 0.159 0.000 2.409 59 Y HA 0.389 4.939 4.550 -0.000 0.000 0.343 59 Y C 0.160 176.152 175.900 0.152 0.000 0.973 59 Y CA -1.020 57.098 58.100 0.030 0.000 1.064 59 Y CB 1.238 39.723 38.460 0.042 0.000 1.207 59 Y HN 0.470 nan 8.280 nan 0.000 0.452 60 N N 2.762 121.596 118.700 0.223 0.000 2.468 60 N HA -0.077 4.663 4.740 -0.000 0.000 0.265 60 N C 1.108 176.814 175.510 0.328 0.000 1.199 60 N CA 0.435 53.735 53.050 0.416 0.000 0.928 60 N CB 0.922 39.697 38.487 0.480 0.000 1.059 60 N HN 0.820 nan 8.380 nan 0.000 0.467 61 E N 3.830 124.178 120.200 0.246 0.000 2.130 61 E HA -0.262 4.088 4.350 -0.000 0.000 0.196 61 E C 1.090 177.730 176.600 0.067 0.000 0.998 61 E CA 1.214 57.700 56.400 0.142 0.000 0.806 61 E CB 0.082 29.844 29.700 0.103 0.000 0.738 61 E HN 0.735 nan 8.360 nan 0.000 0.459 62 K N -0.838 119.579 120.400 0.029 0.000 2.211 62 K HA -0.147 4.173 4.320 -0.000 0.000 0.204 62 K C 1.124 177.492 176.600 -0.387 0.000 1.047 62 K CA 1.232 57.389 56.287 -0.216 0.000 0.935 62 K CB -0.124 32.166 32.500 -0.351 0.000 0.728 62 K HN 0.059 nan 8.250 nan 0.000 0.452 63 F N 0.378 120.362 119.950 0.057 0.000 2.654 63 F HA 0.230 4.757 4.527 -0.000 0.000 0.303 63 F C 1.598 177.394 175.800 -0.007 0.000 1.099 63 F CA -0.387 57.633 58.000 0.033 0.000 1.270 63 F CB 0.337 39.362 39.000 0.042 0.000 1.024 63 F HN -0.078 nan 8.300 nan 0.000 0.548 64 K N 0.861 121.317 120.400 0.093 0.000 2.059 64 K HA -0.201 4.119 4.320 -0.000 0.000 0.212 64 K C 1.525 178.040 176.600 -0.141 0.000 1.050 64 K CA 1.546 57.794 56.287 -0.064 0.000 0.927 64 K CB 0.113 32.590 32.500 -0.038 0.000 0.714 64 K HN 0.065 nan 8.250 nan 0.000 0.447 65 R N 0.186 120.646 120.500 -0.068 0.000 2.359 65 R HA 0.044 4.384 4.340 -0.000 0.000 0.231 65 R C 1.441 177.717 176.300 -0.041 0.000 0.913 65 R CA 0.478 56.536 56.100 -0.070 0.000 1.075 65 R CB 0.451 30.719 30.300 -0.052 0.000 1.087 65 R HN 0.206 nan 8.270 nan 0.000 0.515 66 K N 0.159 120.561 120.400 0.004 0.000 2.367 66 K HA 0.279 4.599 4.320 -0.000 0.000 0.198 66 K C 0.084 176.690 176.600 0.010 0.000 1.132 66 K CA 0.618 56.929 56.287 0.040 0.000 0.941 66 K CB 0.685 33.274 32.500 0.147 0.000 1.052 66 K HN 0.000 nan 8.250 nan 0.000 0.507 67 A N 0.150 122.985 122.820 0.026 0.000 2.340 67 A HA 0.681 5.001 4.320 -0.000 0.000 0.331 67 A C -1.055 176.535 177.584 0.011 0.000 1.140 67 A CA -0.541 51.486 52.037 -0.016 0.000 0.801 67 A CB 1.380 20.380 19.000 -0.001 0.000 1.234 67 A HN 0.166 nan 8.150 nan 0.000 0.469 68 T N 2.835 117.384 114.554 -0.009 0.000 2.890 68 T HA 0.480 4.830 4.350 -0.000 0.000 0.295 68 T C -0.616 174.119 174.700 0.058 0.000 0.993 68 T CA -0.204 61.939 62.100 0.071 0.000 0.979 68 T CB 0.536 69.399 68.868 -0.008 0.000 0.967 68 T HN 0.477 nan 8.240 nan 0.000 0.441 69 L N 4.040 125.371 121.223 0.181 0.000 2.289 69 L HA 0.742 5.082 4.340 -0.000 0.000 0.285 69 L C 0.654 177.614 176.870 0.149 0.000 1.049 69 L CA -0.686 54.197 54.840 0.070 0.000 0.804 69 L CB 1.309 43.375 42.059 0.012 0.000 1.195 69 L HN 0.759 nan 8.230 nan 0.000 0.428 70 T N -0.088 114.576 114.554 0.182 0.000 2.883 70 T HA 0.704 5.054 4.350 -0.000 0.000 0.301 70 T C -0.936 173.949 174.700 0.308 0.000 1.158 70 T CA -0.770 61.477 62.100 0.244 0.000 1.007 70 T CB 2.341 71.343 68.868 0.224 0.000 1.186 70 T HN 0.251 nan 8.240 nan 0.000 0.499 71 V N 1.003 121.094 119.914 0.295 0.000 2.841 71 V HA 0.628 4.748 4.120 -0.000 0.000 0.310 71 V C -1.599 174.686 176.094 0.319 0.000 1.090 71 V CA -0.655 61.806 62.300 0.269 0.000 0.930 71 V CB 2.141 33.995 31.823 0.053 0.000 1.014 71 V HN 1.135 nan 8.190 nan 0.000 0.425 72 D N 3.083 123.664 120.400 0.302 0.000 2.464 72 D HA 0.312 4.952 4.640 -0.000 0.000 0.243 72 D C 0.987 177.392 176.300 0.174 0.000 1.104 72 D CA -0.027 54.125 54.000 0.253 0.000 0.883 72 D CB 1.789 42.758 40.800 0.282 0.000 1.050 72 D HN 0.493 nan 8.370 nan 0.000 0.524 73 T N 1.007 115.697 114.554 0.227 0.000 2.803 73 T HA -0.124 4.226 4.350 -0.000 0.000 0.269 73 T C 1.687 176.432 174.700 0.075 0.000 1.052 73 T CA 1.327 63.552 62.100 0.209 0.000 1.136 73 T CB 0.114 69.095 68.868 0.189 0.000 0.864 73 T HN 0.304 nan 8.240 nan 0.000 0.467 74 S N 1.030 116.763 115.700 0.054 0.000 2.481 74 S HA -0.022 4.448 4.470 -0.000 0.000 0.231 74 S C 1.913 176.485 174.600 -0.047 0.000 0.996 74 S CA 0.998 59.203 58.200 0.008 0.000 0.942 74 S CB -0.053 63.162 63.200 0.025 0.000 0.768 74 S HN 0.687 nan 8.310 nan 0.000 0.520 75 S N -0.596 115.051 115.700 -0.088 0.000 2.819 75 S HA 0.314 4.784 4.470 -0.000 0.000 0.249 75 S C 0.408 174.808 174.600 -0.334 0.000 1.030 75 S CA -0.166 57.945 58.200 -0.148 0.000 1.052 75 S CB 0.189 63.346 63.200 -0.070 0.000 1.017 75 S HN 0.066 nan 8.310 nan 0.000 0.576 76 S N 1.333 116.711 115.700 -0.537 0.000 3.549 76 S HA -0.129 4.341 4.470 -0.000 0.000 0.366 76 S C -0.017 173.821 174.600 -1.270 0.000 1.012 76 S CA 1.112 58.514 58.200 -1.330 0.000 1.141 76 S CB -1.947 60.694 63.200 -0.931 0.000 0.910 76 S HN 0.812 nan 8.310 nan 0.000 0.471 77 T N 1.397 115.502 114.554 -0.749 0.000 2.841 77 T HA 0.728 5.078 4.350 -0.000 0.000 0.283 77 T C 0.085 174.588 174.700 -0.328 0.000 1.000 77 T CA 0.057 61.858 62.100 -0.497 0.000 0.977 77 T CB 1.891 70.504 68.868 -0.425 0.000 0.979 77 T HN 0.503 nan 8.240 nan 0.000 0.446 78 A N 2.660 125.349 122.820 -0.218 0.000 2.320 78 A HA 0.892 5.212 4.320 -0.000 0.000 0.334 78 A C -1.623 175.892 177.584 -0.115 0.000 1.147 78 A CA -0.629 51.438 52.037 0.050 0.000 0.820 78 A CB 0.765 19.956 19.000 0.319 0.000 1.218 78 A HN 0.793 nan 8.150 nan 0.000 0.482 79 Y N -0.568 119.925 120.300 0.322 0.000 2.534 79 Y HA 0.631 5.181 4.550 -0.000 0.000 0.345 79 Y C -0.243 175.531 175.900 -0.209 0.000 1.031 79 Y CA -0.579 57.585 58.100 0.106 0.000 1.022 79 Y CB 2.461 40.942 38.460 0.036 0.000 1.292 79 Y HN 0.730 nan 8.280 nan 0.000 0.459 80 M N 3.203 122.558 119.600 -0.409 0.000 2.204 80 M HA 0.460 4.940 4.480 -0.000 0.000 0.293 80 M C -1.534 174.497 176.300 -0.449 0.000 0.994 80 M CA -0.623 54.233 55.300 -0.740 0.000 0.925 80 M CB 1.620 33.199 32.600 -1.701 0.000 1.577 80 M HN 0.811 nan 8.290 nan 0.000 0.439 81 Q N 4.193 123.823 119.800 -0.284 0.000 2.214 81 Q HA 0.881 5.221 4.340 -0.000 0.000 0.251 81 Q C -1.977 173.895 176.000 -0.213 0.000 0.936 81 Q CA -0.376 55.302 55.803 -0.208 0.000 0.894 81 Q CB 1.646 30.304 28.738 -0.132 0.000 1.252 81 Q HN 0.856 nan 8.270 nan 0.000 0.448 82 L N 1.553 122.782 121.223 0.009 0.000 2.643 82 L HA 0.497 4.837 4.340 -0.000 0.000 0.256 82 L C -0.903 175.990 176.870 0.038 0.000 0.931 82 L CA -0.723 54.134 54.840 0.028 0.000 0.895 82 L CB 2.408 44.484 42.059 0.029 0.000 1.430 82 L HN 0.943 nan 8.230 nan 0.000 0.419 83 T N -3.296 111.290 114.554 0.053 0.000 2.888 83 T HA 0.333 4.683 4.350 -0.000 0.000 0.288 83 T C 0.987 175.729 174.700 0.070 0.000 1.063 83 T CA 0.049 62.180 62.100 0.053 0.000 1.010 83 T CB 1.716 70.611 68.868 0.045 0.000 1.214 83 T HN 0.652 nan 8.240 nan 0.000 0.533 84 S N 0.043 115.782 115.700 0.065 0.000 2.399 84 S HA -0.153 4.317 4.470 -0.000 0.000 0.231 84 S C 1.223 175.871 174.600 0.081 0.000 1.022 84 S CA 1.243 59.487 58.200 0.074 0.000 0.983 84 S CB -0.828 62.411 63.200 0.064 0.000 0.803 84 S HN 0.755 nan 8.310 nan 0.000 0.480 85 D N 1.950 122.397 120.400 0.077 0.000 2.309 85 D HA -0.076 4.564 4.640 -0.000 0.000 0.212 85 D C 0.781 177.156 176.300 0.125 0.000 0.968 85 D CA 1.000 55.052 54.000 0.085 0.000 0.882 85 D CB -0.295 40.547 40.800 0.070 0.000 0.918 85 D HN 0.501 nan 8.370 nan 0.000 0.503 86 D N 0.503 120.990 120.400 0.146 0.000 2.355 86 D HA -0.006 4.634 4.640 -0.000 0.000 0.218 86 D C 0.222 176.664 176.300 0.236 0.000 1.004 86 D CA 0.253 54.388 54.000 0.225 0.000 0.880 86 D CB 0.166 41.080 40.800 0.190 0.000 0.911 86 D HN -0.086 nan 8.370 nan 0.000 0.528 87 S N 0.713 116.500 115.700 0.145 0.000 2.481 87 S HA 0.464 4.934 4.470 -0.000 0.000 0.282 87 S C 0.264 174.892 174.600 0.047 0.000 1.243 87 S CA -0.315 57.952 58.200 0.110 0.000 1.078 87 S CB 0.908 64.156 63.200 0.079 0.000 0.916 87 S HN 0.331 nan 8.310 nan 0.000 0.495 88 A N 3.343 126.160 122.820 -0.006 0.000 2.515 88 A HA 0.634 4.954 4.320 -0.000 0.000 0.292 88 A C -1.235 176.165 177.584 -0.307 0.000 1.065 88 A CA -0.698 51.208 52.037 -0.218 0.000 0.641 88 A CB 0.604 19.351 19.000 -0.421 0.000 1.306 88 A HN 0.488 nan 8.150 nan 0.000 0.441 89 V N 0.711 120.396 119.914 -0.381 0.000 2.509 89 V HA 0.481 4.601 4.120 -0.000 0.000 0.284 89 V C -1.244 174.501 176.094 -0.581 0.000 1.047 89 V CA 0.077 62.149 62.300 -0.380 0.000 0.952 89 V CB 0.776 32.344 31.823 -0.425 0.000 0.988 89 V HN 0.648 nan 8.190 nan 0.000 0.469 90 Y N 4.112 124.301 120.300 -0.185 0.000 2.326 90 Y HA 0.578 5.127 4.550 -0.000 0.000 0.331 90 Y C -0.453 175.434 175.900 -0.021 0.000 0.962 90 Y CA -0.674 57.413 58.100 -0.020 0.000 1.167 90 Y CB 1.254 39.798 38.460 0.139 0.000 1.148 90 Y HN 0.521 nan 8.280 nan 0.000 0.463 91 Y N 1.920 122.378 120.300 0.264 0.000 2.361 91 Y HA 0.520 5.070 4.550 -0.000 0.000 0.332 91 Y C 0.329 176.098 175.900 -0.218 0.000 1.101 91 Y CA -1.483 56.674 58.100 0.096 0.000 1.137 91 Y CB 1.136 39.728 38.460 0.219 0.000 1.207 91 Y HN 0.667 nan 8.280 nan 0.000 0.463 92 c N 2.376 120.759 118.600 -0.361 0.000 2.329 92 c HA 0.904 5.474 4.570 -0.000 0.000 0.329 92 c C -0.192 173.613 174.090 -0.475 0.000 1.275 92 c CA -1.180 54.597 56.329 -0.919 0.000 1.726 92 c CB 0.199 41.911 42.510 -1.330 0.000 2.291 92 c HN 0.799 nan 8.230 nan 0.000 0.514 93 V N 4.656 124.256 119.914 -0.523 0.000 2.789 93 V HA 0.810 4.930 4.120 -0.000 0.000 0.311 93 V C -0.381 175.528 176.094 -0.308 0.000 1.073 93 V CA -0.628 61.383 62.300 -0.481 0.000 0.921 93 V CB 1.973 33.166 31.823 -1.049 0.000 1.009 93 V HN 1.190 nan 8.190 nan 0.000 0.426 94 R N 3.898 124.288 120.500 -0.183 0.000 2.428 94 R HA 0.730 5.069 4.340 -0.000 0.000 0.294 94 R C -0.737 175.501 176.300 -0.104 0.000 1.000 94 R CA -0.874 55.145 56.100 -0.135 0.000 0.960 94 R CB 1.581 31.734 30.300 -0.245 0.000 1.076 94 R HN 0.674 nan 8.270 nan 0.000 0.475 95 K N 2.384 122.768 120.400 -0.027 0.000 2.637 95 K HA 0.100 4.420 4.320 -0.000 0.000 0.248 95 K C -1.233 175.440 176.600 0.122 0.000 0.971 95 K CA -0.692 55.610 56.287 0.025 0.000 0.858 95 K CB 1.136 33.623 32.500 -0.022 0.000 1.170 95 K HN 0.795 nan 8.250 nan 0.000 0.443 96 H N 3.567 122.648 119.070 0.019 0.000 3.064 96 H HA -0.133 4.423 4.556 -0.000 0.000 0.329 96 H C 0.550 175.919 175.328 0.068 0.000 1.020 96 H CA 1.191 57.239 56.048 0.002 0.000 1.402 96 H CB 0.555 30.265 29.762 -0.085 0.000 1.379 96 H HN 0.673 nan 8.280 nan 0.000 0.594 97 Y N 3.376 123.646 120.300 -0.049 0.000 2.207 97 Y HA -0.276 4.274 4.550 -0.000 0.000 0.287 97 Y C 2.079 178.070 175.900 0.151 0.000 1.156 97 Y CA 2.201 60.367 58.100 0.111 0.000 1.182 97 Y CB 0.367 38.761 38.460 -0.109 0.000 0.979 97 Y HN 0.467 nan 8.280 nan 0.000 0.521 98 S N -1.483 114.423 115.700 0.343 0.000 2.541 98 S HA 0.038 4.507 4.470 -0.000 0.000 0.219 98 S C 0.725 175.377 174.600 0.086 0.000 1.025 98 S CA 0.177 58.443 58.200 0.110 0.000 0.917 98 S CB -0.572 62.624 63.200 -0.006 0.000 0.859 98 S HN 0.262 nan 8.310 nan 0.000 0.584 99 Y N 1.588 121.873 120.300 -0.025 0.000 3.069 99 Y HA 0.370 4.920 4.550 -0.000 0.000 0.513 99 Y C 1.332 177.227 175.900 -0.009 0.000 1.147 99 Y CA -0.655 57.386 58.100 -0.099 0.000 2.158 99 Y CB -0.982 37.318 38.460 -0.268 0.000 1.709 99 Y HN 0.160 nan 8.280 nan 0.000 0.677 100 V N -0.548 119.423 119.914 0.095 0.000 3.364 100 V HA 0.022 4.142 4.120 -0.000 0.000 0.428 100 V C -1.407 174.742 176.094 0.092 0.000 0.674 100 V CA -0.269 62.097 62.300 0.110 0.000 1.911 100 V CB -1.123 30.805 31.823 0.175 0.000 2.379 100 V HN 1.106 nan 8.190 nan 0.000 0.487 101 V N 7.691 127.659 119.914 0.090 0.000 2.760 101 V HA 0.958 5.078 4.120 -0.000 0.000 0.309 101 V C -1.193 174.998 176.094 0.161 0.000 1.077 101 V CA -0.039 62.303 62.300 0.070 0.000 0.910 101 V CB 2.215 34.056 31.823 0.030 0.000 1.008 101 V HN 1.794 nan 8.190 nan 0.000 0.424 102 Y N 5.774 126.043 120.300 -0.051 0.000 2.457 102 Y HA 0.763 5.313 4.550 -0.000 0.000 0.343 102 Y C -1.690 174.204 175.900 -0.010 0.000 0.994 102 Y CA -1.297 56.821 58.100 0.030 0.000 1.031 102 Y CB 1.886 40.319 38.460 -0.044 0.000 1.246 102 Y HN 0.803 nan 8.280 nan 0.000 0.449 103 W N 4.834 125.774 121.300 -0.601 0.000 2.390 103 W HA 0.665 5.325 4.660 -0.000 0.000 0.312 103 W C 0.550 176.786 176.519 -0.472 0.000 1.123 103 W CA -0.481 56.591 57.345 -0.455 0.000 1.202 103 W CB 1.504 30.676 29.460 -0.480 0.000 1.251 103 W HN 0.853 nan 8.180 nan 0.000 0.511 104 G N 1.312 110.156 108.800 0.074 0.000 2.621 104 G HA2 0.073 4.033 3.960 -0.000 0.000 0.271 104 G HA3 0.073 4.033 3.960 -0.000 0.000 0.271 104 G C 0.476 175.513 174.900 0.228 0.000 1.236 104 G CA -0.356 44.836 45.100 0.153 0.000 0.958 104 G HN 0.442 nan 8.290 nan 0.000 0.512 105 Q N -0.378 119.548 119.800 0.209 0.000 2.435 105 Q HA 0.169 4.508 4.340 -0.000 0.000 0.207 105 Q C 1.377 177.536 176.000 0.265 0.000 0.956 105 Q CA 0.811 56.748 55.803 0.223 0.000 0.917 105 Q CB -0.103 28.713 28.738 0.129 0.000 0.997 105 Q HN 1.154 nan 8.270 nan 0.000 0.497 106 G N 1.250 110.182 108.800 0.220 0.000 2.731 106 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.686 106 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.686 106 G C -0.266 174.622 174.900 -0.020 0.000 1.395 106 G CA -0.016 45.053 45.100 -0.052 0.000 0.870 106 G HN 0.295 nan 8.290 nan 0.000 0.591 107 T N -1.124 113.434 114.554 0.008 0.000 2.824 107 T HA 0.619 4.969 4.350 -0.000 0.000 0.282 107 T C -0.206 174.517 174.700 0.037 0.000 0.993 107 T CA -0.647 61.483 62.100 0.049 0.000 0.967 107 T CB 1.754 70.690 68.868 0.114 0.000 0.960 107 T HN 1.731 nan 8.240 nan 0.000 0.441 108 L N 5.065 126.287 121.223 -0.001 0.000 2.295 108 L HA 0.553 4.892 4.340 -0.000 0.000 0.288 108 L C -0.607 176.279 176.870 0.026 0.000 1.079 108 L CA -0.257 54.573 54.840 -0.017 0.000 0.830 108 L CB 0.322 42.345 42.059 -0.061 0.000 1.200 108 L HN 0.653 nan 8.230 nan 0.000 0.438 109 V N 4.502 124.480 119.914 0.106 0.000 2.432 109 V HA 0.385 4.504 4.120 -0.000 0.000 0.275 109 V C 0.405 176.542 176.094 0.073 0.000 1.043 109 V CA -0.299 62.071 62.300 0.116 0.000 0.925 109 V CB 1.305 33.260 31.823 0.221 0.000 0.985 109 V HN 0.806 nan 8.190 nan 0.000 0.466 110 T N 4.722 119.296 114.554 0.033 0.000 2.791 110 T HA 0.403 4.753 4.350 -0.000 0.000 0.288 110 T C -0.263 174.484 174.700 0.079 0.000 0.999 110 T CA -0.307 61.808 62.100 0.025 0.000 0.952 110 T CB 1.351 70.174 68.868 -0.075 0.000 0.938 110 T HN 0.324 nan 8.240 nan 0.000 0.444 111 V N 4.660 124.634 119.914 0.100 0.000 2.288 111 V HA 0.622 4.742 4.120 -0.000 0.000 0.266 111 V C 0.175 176.345 176.094 0.127 0.000 1.048 111 V CA -0.395 61.968 62.300 0.104 0.000 0.842 111 V CB -0.019 31.858 31.823 0.090 0.000 1.064 111 V HN 1.030 nan 8.190 nan 0.000 0.472 112 S N 3.305 119.096 115.700 0.151 0.000 2.565 112 S HA 0.724 5.194 4.470 -0.000 0.000 0.269 112 S C 0.415 175.089 174.600 0.123 0.000 1.153 112 S CA 0.003 58.296 58.200 0.156 0.000 0.835 112 S CB 2.050 65.402 63.200 0.254 0.000 1.122 112 S HN 0.717 nan 8.310 nan 0.000 0.462 113 A N 1.192 124.054 122.820 0.070 0.000 2.067 113 A HA 0.647 4.966 4.320 -0.000 0.000 0.217 113 A C 1.393 178.984 177.584 0.010 0.000 1.156 113 A CA 0.784 52.844 52.037 0.037 0.000 0.683 113 A CB -1.164 17.846 19.000 0.017 0.000 0.808 113 A HN 1.646 nan 8.150 nan 0.000 0.455 114 A N 1.096 123.895 122.820 -0.035 0.000 2.448 114 A HA 0.424 4.744 4.320 -0.000 0.000 0.239 114 A C 0.517 178.057 177.584 -0.074 0.000 1.080 114 A CA -0.250 51.699 52.037 -0.147 0.000 0.779 114 A CB 0.158 18.908 19.000 -0.417 0.000 1.026 114 A HN 0.448 nan 8.150 nan 0.000 0.499 115 K N 0.594 120.941 120.400 -0.089 0.000 2.107 115 K HA 0.315 4.635 4.320 -0.000 0.000 0.251 115 K C 0.066 176.732 176.600 0.109 0.000 1.012 115 K CA -0.349 55.948 56.287 0.016 0.000 0.920 115 K CB 0.053 32.556 32.500 0.006 0.000 1.033 115 K HN 0.505 nan 8.250 nan 0.000 0.478 116 T N 0.911 115.575 114.554 0.184 0.000 2.814 116 T HA 0.173 4.523 4.350 -0.000 0.000 0.297 116 T C -0.825 174.014 174.700 0.232 0.000 0.956 116 T CA 0.058 62.323 62.100 0.276 0.000 1.123 116 T CB -0.105 68.884 68.868 0.203 0.000 0.902 116 T HN 0.508 nan 8.240 nan 0.000 0.528 117 T N 4.508 119.246 114.554 0.307 0.000 2.879 117 T HA 0.664 5.013 4.350 -0.000 0.000 0.290 117 T C -0.094 174.748 174.700 0.237 0.000 0.993 117 T CA -0.623 61.609 62.100 0.220 0.000 0.975 117 T CB 1.435 70.403 68.868 0.166 0.000 0.981 117 T HN 0.855 nan 8.240 nan 0.000 0.439 118 A N 5.428 128.357 122.820 0.181 0.000 2.332 118 A HA 0.735 5.055 4.320 -0.000 0.000 0.258 118 A C -1.598 175.992 177.584 0.010 0.000 1.087 118 A CA -1.272 50.840 52.037 0.125 0.000 0.802 118 A CB -0.048 19.041 19.000 0.148 0.000 1.042 118 A HN 0.549 nan 8.150 nan 0.000 0.489 119 P HA 0.110 nan 4.420 nan 0.000 0.330 119 P C 0.061 177.306 177.300 -0.091 0.000 1.436 119 P CA 0.326 63.378 63.100 -0.080 0.000 0.845 119 P CB 0.409 31.928 31.700 -0.302 0.000 2.027 120 S N -1.509 114.072 115.700 -0.199 0.000 2.760 120 S HA 0.178 4.648 4.470 -0.000 0.000 0.157 120 S C -1.206 173.011 174.600 -0.639 0.000 0.650 120 S CA -0.627 57.359 58.200 -0.357 0.000 0.855 120 S CB -1.065 61.960 63.200 -0.291 0.000 1.516 120 S HN 0.104 nan 8.310 nan 0.000 0.483 121 V N 5.616 125.253 119.914 -0.462 0.000 2.470 121 V HA 0.399 4.519 4.120 -0.000 0.000 0.276 121 V C -0.401 175.458 176.094 -0.392 0.000 1.040 121 V CA 0.282 62.354 62.300 -0.379 0.000 1.008 121 V CB -0.263 31.428 31.823 -0.220 0.000 0.990 121 V HN 0.686 nan 8.190 nan 0.000 0.477 122 Y N 6.156 126.461 120.300 0.008 0.000 2.509 122 Y HA 0.624 5.174 4.550 -0.000 0.000 0.341 122 Y C -2.099 173.826 175.900 0.041 0.000 1.038 122 Y CA -2.947 55.168 58.100 0.025 0.000 1.089 122 Y CB 1.854 40.334 38.460 0.033 0.000 1.241 122 Y HN 0.406 nan 8.280 nan 0.000 0.468 123 P HA 0.471 nan 4.420 nan 0.000 0.285 123 P C -1.252 176.144 177.300 0.161 0.000 1.269 123 P CA -0.491 62.714 63.100 0.174 0.000 0.844 123 P CB 2.018 33.801 31.700 0.139 0.000 1.094 124 L N 0.758 122.077 121.223 0.159 0.000 2.529 124 L HA 0.532 4.872 4.340 -0.000 0.000 0.258 124 L C -0.006 176.926 176.870 0.104 0.000 1.032 124 L CA -0.628 54.286 54.840 0.122 0.000 0.899 124 L CB 1.357 43.497 42.059 0.135 0.000 1.174 124 L HN 0.358 nan 8.230 nan 0.000 0.458 125 A N 2.499 125.366 122.820 0.077 0.000 2.295 125 A HA 0.926 5.246 4.320 -0.000 0.000 0.318 125 A C -1.936 175.672 177.584 0.039 0.000 1.134 125 A CA -1.041 51.030 52.037 0.057 0.000 0.827 125 A CB 0.107 19.139 19.000 0.052 0.000 1.136 125 A HN 0.503 nan 8.150 nan 0.000 0.493 137 S N 0.223 115.918 115.700 -0.009 0.000 2.921 137 S HA 0.922 5.392 4.470 -0.000 0.000 0.315 137 S C -0.971 173.618 174.600 -0.018 0.000 1.087 137 S CA -0.378 57.812 58.200 -0.016 0.000 0.877 137 S CB 1.675 64.863 63.200 -0.019 0.000 1.340 137 S HN 1.141 nan 8.310 nan 0.000 0.622 138 V N 0.989 120.885 119.914 -0.029 0.000 2.888 138 V HA 0.759 4.878 4.120 -0.000 0.000 0.309 138 V C -1.595 174.470 176.094 -0.049 0.000 1.114 138 V CA -0.023 62.258 62.300 -0.031 0.000 0.940 138 V CB 2.035 33.838 31.823 -0.032 0.000 1.021 138 V HN 0.857 nan 8.190 nan 0.000 0.426 139 T N 7.060 121.592 114.554 -0.037 0.000 2.886 139 T HA 0.708 5.058 4.350 -0.000 0.000 0.292 139 T C -0.986 173.693 174.700 -0.036 0.000 1.012 139 T CA -0.278 61.794 62.100 -0.046 0.000 0.982 139 T CB 1.395 70.262 68.868 -0.000 0.000 1.018 139 T HN 0.793 nan 8.240 nan 0.000 0.451 140 L N 1.521 122.697 121.223 -0.078 0.000 2.491 140 L HA 0.937 5.277 4.340 -0.000 0.000 0.254 140 L C -0.850 176.029 176.870 0.016 0.000 1.048 140 L CA -0.422 54.408 54.840 -0.015 0.000 0.855 140 L CB 2.229 44.272 42.059 -0.027 0.000 1.466 140 L HN 0.879 nan 8.230 nan 0.000 0.409 141 G N 0.254 109.196 108.800 0.236 0.000 2.519 141 G HA2 0.462 4.421 3.960 -0.000 0.000 0.292 141 G HA3 0.462 4.421 3.960 -0.000 0.000 0.292 141 G C -1.528 173.632 174.900 0.433 0.000 1.507 141 G CA -0.189 45.222 45.100 0.519 0.000 0.806 141 G HN 0.933 nan 8.290 nan 0.000 0.523 142 c N -0.178 118.653 118.600 0.385 0.000 2.358 142 c HA 0.862 5.432 4.570 -0.000 0.000 0.354 142 c C 0.209 174.396 174.090 0.162 0.000 1.183 142 c CA -1.118 55.326 56.329 0.191 0.000 2.150 142 c CB 0.892 43.423 42.510 0.035 0.000 2.361 142 c HN 0.943 nan 8.230 nan 0.000 0.535 143 L N 3.462 124.786 121.223 0.169 0.000 2.417 143 L HA 0.451 4.791 4.340 -0.000 0.000 0.258 143 L C -0.133 176.808 176.870 0.118 0.000 1.088 143 L CA -0.072 54.877 54.840 0.181 0.000 0.975 143 L CB 0.220 42.431 42.059 0.252 0.000 1.341 143 L HN 0.721 nan 8.230 nan 0.000 0.431 144 V N 3.968 123.902 119.914 0.033 0.000 2.420 144 V HA 0.108 4.228 4.120 -0.000 0.000 0.274 144 V C 0.574 176.710 176.094 0.070 0.000 1.003 144 V CA 0.118 62.382 62.300 -0.061 0.000 1.092 144 V CB -0.277 31.453 31.823 -0.155 0.000 1.002 144 V HN 0.653 nan 8.190 nan 0.000 0.473 145 K N 3.439 123.874 120.400 0.059 0.000 2.340 145 K HA 0.644 4.964 4.320 -0.000 0.000 0.244 145 K C 0.579 177.298 176.600 0.198 0.000 0.973 145 K CA -0.194 56.203 56.287 0.182 0.000 0.828 145 K CB 1.837 34.471 32.500 0.223 0.000 1.226 145 K HN 0.911 nan 8.250 nan 0.000 0.437 146 G N 3.098 112.024 108.800 0.211 0.000 2.325 146 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.274 146 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.274 146 G C -0.947 174.076 174.900 0.205 0.000 0.921 146 G CA 1.153 46.346 45.100 0.155 0.000 1.340 146 G HN 0.566 nan 8.290 nan 0.000 0.447 147 Y N -1.029 119.303 120.300 0.053 0.000 2.609 147 Y HA 0.889 5.439 4.550 -0.000 0.000 0.342 147 Y C -0.769 175.263 175.900 0.220 0.000 1.058 147 Y CA -3.479 54.606 58.100 -0.025 0.000 1.055 147 Y CB 1.369 39.620 38.460 -0.347 0.000 1.292 147 Y HN 0.650 nan 8.280 nan 0.000 0.476 148 F N 2.505 122.498 119.950 0.071 0.000 2.690 148 F HA 0.614 5.141 4.527 -0.000 0.000 0.311 148 F C -3.054 172.922 175.800 0.293 0.000 1.111 148 F CA -1.656 56.426 58.000 0.137 0.000 1.003 148 F CB 2.219 41.287 39.000 0.113 0.000 1.283 148 F HN 0.490 nan 8.300 nan 0.000 0.442 149 P HA 0.293 nan 4.420 nan 0.000 0.310 149 P C -1.073 176.024 177.300 -0.338 0.000 1.309 149 P CA -0.263 62.273 63.100 -0.939 0.000 0.769 149 P CB 1.329 32.559 31.700 -0.783 0.000 1.327 150 E N 0.096 119.971 120.200 -0.543 0.000 2.371 150 E HA 0.253 4.603 4.350 -0.000 0.000 0.257 150 E C -1.789 174.753 176.600 -0.097 0.000 1.134 150 E CA -1.289 54.951 56.400 -0.267 0.000 0.919 150 E CB 0.106 29.521 29.700 -0.475 0.000 1.025 150 E HN 0.455 nan 8.360 nan 0.000 0.438 151 P HA 0.332 nan 4.420 nan 0.000 0.349 151 P C -1.082 176.324 177.300 0.176 0.000 1.211 151 P CA -0.406 62.744 63.100 0.082 0.000 0.787 151 P CB 1.058 32.762 31.700 0.007 0.000 1.483 152 V N -5.401 114.544 119.914 0.051 0.000 3.181 152 V HA 0.794 4.914 4.120 -0.000 0.000 0.308 152 V C -0.753 175.302 176.094 -0.065 0.000 1.214 152 V CA -0.601 61.669 62.300 -0.051 0.000 1.053 152 V CB 1.227 32.839 31.823 -0.351 0.000 1.069 152 V HN 0.512 nan 8.190 nan 0.000 0.441 153 T N 2.455 116.959 114.554 -0.082 0.000 2.912 153 T HA 0.862 5.212 4.350 -0.000 0.000 0.288 153 T C -0.695 173.932 174.700 -0.123 0.000 1.030 153 T CA -0.357 61.696 62.100 -0.078 0.000 1.020 153 T CB 1.673 70.506 68.868 -0.059 0.000 1.056 153 T HN 0.961 nan 8.240 nan 0.000 0.480 163 S N 0.226 115.942 115.700 0.027 0.000 3.270 163 S HA -0.279 4.191 4.470 -0.000 0.000 0.330 163 S C 1.181 175.791 174.600 0.017 0.000 1.222 163 S CA 2.747 60.954 58.200 0.011 0.000 0.971 163 S CB -1.300 61.909 63.200 0.014 0.000 1.007 163 S HN 1.560 nan 8.310 nan 0.000 0.614 164 G N -0.934 107.886 108.800 0.033 0.000 2.143 164 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.249 164 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.249 164 G C 0.807 175.736 174.900 0.049 0.000 0.981 164 G CA 1.279 46.402 45.100 0.039 0.000 0.665 164 G HN 1.453 nan 8.290 nan 0.000 0.528 165 S N -1.138 114.596 115.700 0.057 0.000 2.395 165 S HA 0.253 4.723 4.470 -0.000 0.000 0.225 165 S C 1.264 175.897 174.600 0.054 0.000 1.027 165 S CA 0.738 58.966 58.200 0.047 0.000 0.965 165 S CB -0.087 63.139 63.200 0.043 0.000 0.812 165 S HN 0.596 nan 8.310 nan 0.000 0.482 166 L N 2.104 123.383 121.223 0.093 0.000 2.261 166 L HA 0.359 4.699 4.340 -0.000 0.000 0.289 166 L C -0.496 176.430 176.870 0.093 0.000 1.059 166 L CA -0.123 54.767 54.840 0.084 0.000 0.816 166 L CB 1.184 43.313 42.059 0.118 0.000 1.191 166 L HN 0.193 nan 8.230 nan 0.000 0.431 167 S N 0.646 116.361 115.700 0.026 0.000 2.952 167 S HA 0.039 4.509 4.470 -0.000 0.000 0.251 167 S C 0.954 175.523 174.600 -0.051 0.000 1.021 167 S CA -0.013 58.191 58.200 0.008 0.000 1.067 167 S CB 0.513 63.717 63.200 0.007 0.000 1.002 167 S HN 0.845 nan 8.310 nan 0.000 0.574 168 S N 2.331 117.986 115.700 -0.076 0.000 2.191 168 S HA 0.207 4.677 4.470 -0.000 0.000 0.225 168 S C 1.169 175.681 174.600 -0.146 0.000 1.389 168 S CA 0.575 58.714 58.200 -0.101 0.000 2.444 168 S CB -1.158 61.975 63.200 -0.111 0.000 0.434 168 S HN 0.501 nan 8.310 nan 0.000 0.350 172 H N 1.737 120.754 119.070 -0.088 0.000 3.172 172 H HA 0.432 4.988 4.556 -0.000 0.000 0.322 172 H C -0.831 174.272 175.328 -0.375 0.000 1.003 172 H CA -0.416 55.443 56.048 -0.315 0.000 1.466 172 H CB 2.145 31.620 29.762 -0.478 0.000 1.673 172 H HN 0.562 nan 8.280 nan 0.000 0.512 173 T N 4.688 119.132 114.554 -0.183 0.000 2.743 173 T HA 0.306 4.656 4.350 -0.000 0.000 0.292 173 T C 0.360 174.959 174.700 -0.168 0.000 0.972 173 T CA -0.461 61.601 62.100 -0.063 0.000 0.967 173 T CB 0.129 69.006 68.868 0.015 0.000 0.926 173 T HN 0.153 nan 8.240 nan 0.000 0.459 174 F N 3.533 123.560 119.950 0.130 0.000 2.389 174 F HA 0.387 4.914 4.527 -0.000 0.000 0.337 174 F C -1.628 174.230 175.800 0.097 0.000 1.112 174 F CA -2.387 55.676 58.000 0.106 0.000 1.192 174 F CB -0.044 39.017 39.000 0.100 0.000 1.185 174 F HN 0.338 nan 8.300 nan 0.000 0.552 175 P HA 0.102 nan 4.420 nan 0.000 0.266 175 P C -0.930 176.500 177.300 0.218 0.000 1.195 175 P CA -0.141 63.075 63.100 0.192 0.000 0.768 175 P CB 0.428 32.226 31.700 0.163 0.000 0.838 176 A N 2.684 125.629 122.820 0.208 0.000 2.425 176 A HA 0.457 4.777 4.320 -0.000 0.000 0.249 176 A C 0.099 177.837 177.584 0.256 0.000 1.084 176 A CA -0.244 51.952 52.037 0.265 0.000 0.781 176 A CB -0.062 19.117 19.000 0.298 0.000 1.019 176 A HN 0.459 nan 8.150 nan 0.000 0.490 177 V N 0.956 121.001 119.914 0.219 0.000 2.628 177 V HA 0.730 4.850 4.120 -0.000 0.000 0.306 177 V C -0.430 175.680 176.094 0.027 0.000 1.045 177 V CA -0.946 61.429 62.300 0.126 0.000 0.905 177 V CB 1.264 33.128 31.823 0.068 0.000 0.997 177 V HN 0.905 nan 8.190 nan 0.000 0.436 178 L N 5.276 126.427 121.223 -0.120 0.000 2.264 178 L HA 0.605 4.945 4.340 -0.000 0.000 0.289 178 L C 0.055 176.784 176.870 -0.234 0.000 1.044 178 L CA 0.180 54.757 54.840 -0.438 0.000 0.807 178 L CB 1.257 42.906 42.059 -0.684 0.000 1.192 178 L HN 0.985 nan 8.230 nan 0.000 0.425 179 Q N 3.806 123.482 119.800 -0.207 0.000 2.339 179 Q HA 0.651 4.991 4.340 -0.000 0.000 0.268 179 Q C -0.232 175.693 176.000 -0.125 0.000 1.027 179 Q CA -0.735 54.997 55.803 -0.119 0.000 0.759 179 Q CB 1.397 30.097 28.738 -0.063 0.000 1.244 179 Q HN 0.714 nan 8.270 nan 0.000 0.464 184 L N 1.261 122.379 121.223 -0.176 0.000 2.341 184 L HA 0.518 4.857 4.340 -0.000 0.000 0.267 184 L C -0.868 175.823 176.870 -0.298 0.000 1.009 184 L CA -0.693 54.080 54.840 -0.112 0.000 0.819 184 L CB 1.427 43.458 42.059 -0.047 0.000 1.323 184 L HN -0.013 nan 8.230 nan 0.000 0.425 185 Y N 0.051 120.209 120.300 -0.237 0.000 2.341 185 Y HA 0.442 4.991 4.550 -0.000 0.000 0.337 185 Y C 0.431 176.202 175.900 -0.215 0.000 1.014 185 Y CA -0.367 57.515 58.100 -0.363 0.000 1.111 185 Y CB 1.980 39.983 38.460 -0.762 0.000 1.194 185 Y HN 0.404 nan 8.280 nan 0.000 0.462 186 T N 5.434 120.073 114.554 0.141 0.000 2.807 186 T HA 0.630 4.980 4.350 -0.000 0.000 0.279 186 T C -1.090 173.782 174.700 0.288 0.000 0.993 186 T CA -0.640 61.600 62.100 0.233 0.000 0.970 186 T CB 1.002 69.949 68.868 0.131 0.000 0.950 186 T HN 0.548 nan 8.240 nan 0.000 0.441 187 L N 2.379 123.795 121.223 0.322 0.000 2.359 187 L HA 0.908 5.248 4.340 -0.000 0.000 0.256 187 L C -0.948 176.045 176.870 0.205 0.000 1.026 187 L CA -0.483 54.516 54.840 0.266 0.000 0.828 187 L CB 2.130 44.357 42.059 0.280 0.000 1.406 187 L HN 0.832 nan 8.230 nan 0.000 0.413 188 S N 0.907 116.752 115.700 0.241 0.000 2.596 188 S HA 0.796 5.266 4.470 -0.000 0.000 0.270 188 S C -1.116 173.721 174.600 0.394 0.000 1.155 188 S CA -0.587 57.768 58.200 0.258 0.000 0.827 188 S CB 1.690 65.015 63.200 0.208 0.000 1.130 188 S HN 0.805 nan 8.310 nan 0.000 0.467 189 S N 0.191 116.123 115.700 0.388 0.000 2.607 189 S HA 0.899 5.369 4.470 -0.000 0.000 0.273 189 S C -1.367 173.560 174.600 0.544 0.000 1.148 189 S CA -0.023 58.450 58.200 0.456 0.000 0.833 189 S CB 1.482 64.886 63.200 0.340 0.000 1.130 189 S HN 1.942 nan 8.310 nan 0.000 0.470 190 S N 0.915 116.906 115.700 0.484 0.000 2.556 190 S HA 0.815 5.285 4.470 -0.000 0.000 0.271 190 S C -1.453 173.116 174.600 -0.052 0.000 1.135 190 S CA -0.684 57.682 58.200 0.278 0.000 0.858 190 S CB 1.340 64.712 63.200 0.287 0.000 1.114 190 S HN 1.184 nan 8.310 nan 0.000 0.468 191 V N 1.328 120.979 119.914 -0.438 0.000 2.789 191 V HA 0.782 4.902 4.120 -0.000 0.000 0.311 191 V C -1.117 174.750 176.094 -0.378 0.000 1.073 191 V CA -0.088 61.823 62.300 -0.649 0.000 0.921 191 V CB 2.306 33.259 31.823 -1.450 0.000 1.009 191 V HN 1.124 nan 8.190 nan 0.000 0.426 192 T N 6.128 120.525 114.554 -0.262 0.000 2.809 192 T HA 0.603 4.953 4.350 -0.000 0.000 0.296 192 T C -0.343 174.270 174.700 -0.145 0.000 1.015 192 T CA -0.163 61.844 62.100 -0.155 0.000 0.954 192 T CB 1.050 69.872 68.868 -0.076 0.000 0.950 192 T HN 0.987 nan 8.240 nan 0.000 0.450 209 N N 2.308 120.779 118.700 -0.382 0.000 2.444 209 N HA 0.647 5.387 4.740 -0.000 0.000 0.262 209 N C -0.778 174.591 175.510 -0.235 0.000 0.974 209 N CA -0.541 52.373 53.050 -0.227 0.000 0.933 209 N CB 2.005 40.403 38.487 -0.148 0.000 1.137 209 N HN 0.672 nan 8.380 nan 0.000 0.498 210 V N 1.239 121.037 119.914 -0.194 0.000 2.448 210 V HA 0.780 4.900 4.120 -0.000 0.000 0.295 210 V C -0.289 175.729 176.094 -0.125 0.000 1.025 210 V CA -0.817 61.373 62.300 -0.183 0.000 0.859 210 V CB 1.299 32.995 31.823 -0.212 0.000 0.988 210 V HN 0.781 nan 8.190 nan 0.000 0.431 211 A N 3.178 125.936 122.820 -0.104 0.000 2.331 211 A HA 0.753 5.073 4.320 -0.000 0.000 0.320 211 A C -0.966 176.609 177.584 -0.015 0.000 1.138 211 A CA -0.457 51.546 52.037 -0.056 0.000 0.790 211 A CB 0.730 19.698 19.000 -0.054 0.000 1.206 211 A HN 1.002 nan 8.150 nan 0.000 0.470 212 H N 4.014 123.022 119.070 -0.104 0.000 2.791 212 H HA 0.455 5.011 4.556 -0.000 0.000 0.272 212 H C -2.480 172.827 175.328 -0.036 0.000 1.188 212 H CA -2.057 53.939 56.048 -0.087 0.000 1.436 212 H CB 1.004 30.709 29.762 -0.095 0.000 1.467 212 H HN 0.427 nan 8.280 nan 0.000 0.500 213 P HA 0.291 nan 4.420 nan 0.000 0.257 213 P C -0.550 176.514 177.300 -0.393 0.000 1.269 213 P CA 0.734 63.682 63.100 -0.253 0.000 1.122 213 P CB -0.267 31.341 31.700 -0.153 0.000 1.285 214 A N 0.000 122.640 122.820 -0.299 0.000 2.254 214 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 214 A CA 0.000 51.925 52.037 -0.188 0.000 0.836 214 A CB 0.000 18.863 19.000 -0.229 0.000 0.831 214 A HN 0.000 nan 8.150 nan 0.000 0.486