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 1g63_1_C DATA FIRST_RESID 1 DATA SEQUENCE MYGKLLICAT ASINVININH YIVELKQHFD EVNILFSPSS KNFINTDVLK DATA SEQUENCE LFCDNLYDEI KDPLLNHINI VENHEYILVL PASANTINKI ANGICDNLLT DATA SEQUENCE TVCLTGYQKL FIFPNMNIRM WGNPFLQKNI DLLKNNDVKV YSPDMNXXXX DATA SEQUENCE XXXXXXXNNI TMPNIENVLN FVLN 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 0.000 176.126 176.300 -0.290 0.000 1.140 1 M CA 0.000 55.149 55.300 -0.252 0.000 0.988 1 M CB 0.000 32.555 32.600 -0.075 0.000 1.302 2 Y N 0.516 120.711 120.300 -0.175 0.000 2.511 2 Y HA 0.494 5.044 4.550 -0.001 0.000 0.279 2 Y C 1.403 177.468 175.900 0.275 0.000 1.157 2 Y CA 0.928 59.028 58.100 -0.000 0.000 1.300 2 Y CB 0.221 38.593 38.460 -0.147 0.000 1.052 2 Y HN 0.918 nan 8.280 nan 0.000 0.529 3 G N 0.243 109.284 108.800 0.401 0.000 2.440 3 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.684 3 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.684 3 G C -1.146 174.053 174.900 0.498 0.000 1.309 3 G CA -1.367 43.973 45.100 0.400 0.000 0.931 3 G HN 0.032 nan 8.290 nan 0.000 0.612 4 K N -0.375 120.218 120.400 0.322 0.000 2.472 4 K HA 0.327 4.646 4.320 -0.001 0.000 0.280 4 K C 0.166 177.019 176.600 0.420 0.000 1.028 4 K CA 0.140 56.595 56.287 0.281 0.000 1.045 4 K CB 0.979 33.495 32.500 0.027 0.000 0.902 4 K HN 0.550 nan 8.250 nan 0.000 0.478 5 L N 4.491 125.918 121.223 0.340 0.000 2.362 5 L HA 0.437 4.777 4.340 -0.001 0.000 0.275 5 L C -1.540 175.414 176.870 0.140 0.000 0.998 5 L CA -1.203 53.723 54.840 0.143 0.000 0.820 5 L CB 1.221 42.985 42.059 -0.491 0.000 1.270 5 L HN 0.487 nan 8.230 nan 0.000 0.415 6 L N 5.933 127.129 121.223 -0.045 0.000 2.322 6 L HA 0.598 4.938 4.340 -0.001 0.000 0.281 6 L C -1.038 175.731 176.870 -0.169 0.000 1.014 6 L CA -0.069 54.620 54.840 -0.252 0.000 0.815 6 L CB 1.527 43.155 42.059 -0.718 0.000 1.247 6 L HN 0.510 nan 8.230 nan 0.000 0.421 7 I N 4.680 125.151 120.570 -0.165 0.000 2.354 7 I HA 0.291 4.461 4.170 -0.001 0.000 0.292 7 I C -0.742 175.240 176.117 -0.226 0.000 0.989 7 I CA -0.410 60.773 61.300 -0.195 0.000 1.188 7 I CB 1.296 39.155 38.000 -0.236 0.000 1.342 7 I HN 0.564 nan 8.210 nan 0.000 0.457 8 C N 6.567 125.757 119.300 -0.183 0.000 2.225 8 C HA 0.658 5.117 4.460 -0.001 0.000 0.323 8 C C 0.770 175.636 174.990 -0.206 0.000 1.164 8 C CA -0.584 58.327 59.018 -0.178 0.000 1.565 8 C CB -0.289 27.398 27.740 -0.089 0.000 2.124 8 C HN 0.790 nan 8.230 nan 0.000 0.461 9 A N 3.639 126.258 122.820 -0.334 0.000 2.301 9 A HA 0.783 5.103 4.320 -0.001 0.000 0.312 9 A C 0.423 177.953 177.584 -0.090 0.000 1.182 9 A CA -0.155 51.723 52.037 -0.265 0.000 0.826 9 A CB 0.559 19.300 19.000 -0.432 0.000 1.134 9 A HN 0.847 nan 8.150 nan 0.000 0.501 10 T N -1.293 113.218 114.554 -0.072 0.000 2.940 10 T HA 0.639 4.988 4.350 -0.001 0.000 0.288 10 T C 0.406 175.023 174.700 -0.138 0.000 1.045 10 T CA -0.066 62.002 62.100 -0.053 0.000 1.018 10 T CB 1.467 70.308 68.868 -0.045 0.000 1.151 10 T HN 1.454 nan 8.240 nan 0.000 0.529 11 A N 1.516 124.233 122.820 -0.172 0.000 3.004 11 A HA 0.437 4.757 4.320 -0.001 0.000 0.254 11 A C 0.830 178.098 177.584 -0.528 0.000 1.857 11 A CA -0.243 51.532 52.037 -0.436 0.000 1.460 11 A CB -1.673 17.229 19.000 -0.163 0.000 0.963 11 A HN 0.900 nan 8.150 nan 0.000 0.624 12 S N 0.114 115.536 115.700 -0.462 0.000 2.565 12 S HA 0.399 4.869 4.470 -0.001 0.000 0.290 12 S C 1.097 175.487 174.600 -0.350 0.000 1.150 12 S CA -0.607 57.423 58.200 -0.283 0.000 1.058 12 S CB 0.589 63.702 63.200 -0.145 0.000 1.032 12 S HN 0.616 nan 8.310 nan 0.000 0.510 13 I N 4.736 125.252 120.570 -0.089 0.000 2.315 13 I HA -0.149 4.021 4.170 -0.001 0.000 0.251 13 I C 1.353 177.499 176.117 0.049 0.000 1.125 13 I CA 1.833 63.194 61.300 0.103 0.000 1.392 13 I CB -0.723 37.375 38.000 0.164 0.000 1.065 13 I HN 0.815 nan 8.210 nan 0.000 0.424 14 N N -0.769 117.926 118.700 -0.007 0.000 2.521 14 N HA -0.054 4.686 4.740 -0.001 0.000 0.188 14 N C 1.690 177.196 175.510 -0.008 0.000 1.146 14 N CA 0.562 53.618 53.050 0.011 0.000 0.893 14 N CB -0.015 38.475 38.487 0.005 0.000 0.975 14 N HN 0.319 nan 8.380 nan 0.000 0.451 15 V N 1.405 121.284 119.914 -0.059 0.000 2.913 15 V HA -0.095 4.024 4.120 -0.001 0.000 0.260 15 V C 1.585 177.704 176.094 0.042 0.000 1.098 15 V CA 0.960 63.243 62.300 -0.029 0.000 1.121 15 V CB -0.524 31.255 31.823 -0.074 0.000 0.714 15 V HN 0.435 nan 8.190 nan 0.000 0.487 16 I N -2.097 118.508 120.570 0.057 0.000 3.001 16 I HA -0.052 4.118 4.170 -0.001 0.000 0.268 16 I C 1.382 177.510 176.117 0.020 0.000 1.267 16 I CA 1.764 63.102 61.300 0.062 0.000 1.472 16 I CB -0.627 37.430 38.000 0.095 0.000 1.089 16 I HN 0.322 nan 8.210 nan 0.000 0.468 17 N N 0.357 119.085 118.700 0.047 0.000 2.204 17 N HA 0.184 4.923 4.740 -0.001 0.000 0.219 17 N C 1.392 176.952 175.510 0.083 0.000 1.151 17 N CA -0.181 52.910 53.050 0.068 0.000 0.867 17 N CB 0.551 39.169 38.487 0.217 0.000 1.043 17 N HN 0.182 nan 8.380 nan 0.000 0.516 18 I N 2.567 123.164 120.570 0.045 0.000 2.423 18 I HA -0.280 3.890 4.170 -0.001 0.000 0.254 18 I C 2.018 178.130 176.117 -0.009 0.000 1.151 18 I CA 1.225 62.557 61.300 0.054 0.000 1.421 18 I CB -0.272 37.735 38.000 0.013 0.000 1.079 18 I HN 0.292 nan 8.210 nan 0.000 0.431 19 N N -0.356 118.214 118.700 -0.216 0.000 2.223 19 N HA -0.283 4.456 4.740 -0.001 0.000 0.185 19 N C 1.686 176.963 175.510 -0.389 0.000 1.016 19 N CA 1.735 54.493 53.050 -0.487 0.000 0.863 19 N CB -0.944 37.010 38.487 -0.888 0.000 0.983 19 N HN 0.458 nan 8.380 nan 0.000 0.429 20 H N 0.055 119.028 119.070 -0.162 0.000 2.353 20 H HA -0.061 4.494 4.556 -0.001 0.000 0.300 20 H C 1.583 176.807 175.328 -0.172 0.000 1.090 20 H CA 1.239 57.181 56.048 -0.176 0.000 1.327 20 H CB -0.565 29.068 29.762 -0.215 0.000 1.383 20 H HN 0.340 nan 8.280 nan 0.000 0.508 21 Y N 0.582 120.869 120.300 -0.022 0.000 2.200 21 Y HA -0.130 4.420 4.550 -0.001 0.000 0.290 21 Y C 2.783 178.647 175.900 -0.060 0.000 1.137 21 Y CA 0.682 58.736 58.100 -0.076 0.000 1.163 21 Y CB -0.458 37.913 38.460 -0.149 0.000 0.988 21 Y HN 0.060 nan 8.280 nan 0.000 0.518 22 I N -1.012 119.612 120.570 0.090 0.000 2.099 22 I HA -0.324 3.846 4.170 -0.001 0.000 0.239 22 I C 2.520 178.700 176.117 0.106 0.000 1.066 22 I CA 1.653 62.995 61.300 0.069 0.000 1.324 22 I CB -0.876 37.153 38.000 0.050 0.000 1.037 22 I HN 0.100 nan 8.210 nan 0.000 0.401 23 V N 0.740 120.717 119.914 0.105 0.000 2.392 23 V HA -0.319 3.800 4.120 -0.001 0.000 0.249 23 V C 2.424 178.591 176.094 0.121 0.000 1.059 23 V CA 2.514 64.902 62.300 0.147 0.000 1.051 23 V CB -0.314 31.611 31.823 0.170 0.000 0.658 23 V HN 0.469 nan 8.190 nan 0.000 0.455 24 E N 0.045 120.298 120.200 0.089 0.000 2.047 24 E HA -0.137 4.213 4.350 -0.001 0.000 0.191 24 E C 2.003 178.720 176.600 0.194 0.000 0.987 24 E CA 1.866 58.323 56.400 0.095 0.000 0.799 24 E CB -0.422 29.276 29.700 -0.003 0.000 0.752 24 E HN 0.671 nan 8.360 nan 0.000 0.449 25 L N 0.465 121.794 121.223 0.176 0.000 2.275 25 L HA -0.083 4.257 4.340 -0.001 0.000 0.215 25 L C 2.201 179.292 176.870 0.369 0.000 1.119 25 L CA 0.766 55.774 54.840 0.281 0.000 0.790 25 L CB -0.310 41.822 42.059 0.123 0.000 0.919 25 L HN 0.051 nan 8.230 nan 0.000 0.443 26 K N 0.277 120.821 120.400 0.239 0.000 2.442 26 K HA -0.171 4.149 4.320 -0.001 0.000 0.198 26 K C 1.742 178.444 176.600 0.170 0.000 1.044 26 K CA 1.016 57.424 56.287 0.202 0.000 0.948 26 K CB -0.005 32.584 32.500 0.148 0.000 0.762 26 K HN 0.549 nan 8.250 nan 0.000 0.472 27 Q N -1.091 118.809 119.800 0.168 0.000 2.424 27 Q HA -0.042 4.297 4.340 -0.001 0.000 0.204 27 Q C 0.733 176.622 176.000 -0.185 0.000 0.933 27 Q CA 0.728 56.518 55.803 -0.022 0.000 0.929 27 Q CB 0.258 28.930 28.738 -0.110 0.000 1.037 27 Q HN 0.472 nan 8.270 nan 0.000 0.511 28 H N -1.952 117.141 119.070 0.039 0.000 2.885 28 H HA 0.202 4.758 4.556 -0.001 0.000 0.260 28 H C -0.644 174.467 175.328 -0.362 0.000 0.985 28 H CA 0.055 56.011 56.048 -0.154 0.000 1.210 28 H CB 0.663 30.255 29.762 -0.282 0.000 1.466 28 H HN -0.036 nan 8.280 nan 0.000 0.493 29 F N 0.635 120.705 119.950 0.200 0.000 2.520 29 F HA 0.233 4.760 4.527 -0.001 0.000 0.322 29 F C 0.751 176.622 175.800 0.119 0.000 1.103 29 F CA -1.232 56.866 58.000 0.163 0.000 0.926 29 F CB 1.705 40.773 39.000 0.114 0.000 1.154 29 F HN -0.135 nan 8.300 nan 0.000 0.453 30 D N 0.825 121.381 120.400 0.261 0.000 2.157 30 D HA -0.182 4.457 4.640 -0.001 0.000 0.191 30 D C 0.162 176.560 176.300 0.163 0.000 1.004 30 D CA 1.801 55.898 54.000 0.162 0.000 0.854 30 D CB 0.206 41.088 40.800 0.137 0.000 0.936 30 D HN 0.612 nan 8.370 nan 0.000 0.446 31 E N -1.365 118.960 120.200 0.209 0.000 2.383 31 E HA 0.468 4.818 4.350 -0.001 0.000 0.275 31 E C -1.558 175.161 176.600 0.198 0.000 0.918 31 E CA -0.637 55.865 56.400 0.170 0.000 0.764 31 E CB 3.628 33.404 29.700 0.127 0.000 1.252 31 E HN -0.184 nan 8.360 nan 0.000 0.449 32 V N 2.941 122.946 119.914 0.152 0.000 2.445 32 V HA 0.422 4.542 4.120 -0.001 0.000 0.283 32 V C -1.571 174.581 176.094 0.096 0.000 1.014 32 V CA -0.329 62.035 62.300 0.107 0.000 0.852 32 V CB 0.920 32.790 31.823 0.077 0.000 1.021 32 V HN 0.682 nan 8.190 nan 0.000 0.435 33 N N 5.232 124.009 118.700 0.128 0.000 2.485 33 N HA 0.775 5.515 4.740 -0.001 0.000 0.280 33 N C -1.026 174.495 175.510 0.018 0.000 1.205 33 N CA -0.717 52.389 53.050 0.093 0.000 0.959 33 N CB 2.564 41.195 38.487 0.241 0.000 1.206 33 N HN 0.702 nan 8.380 nan 0.000 0.545 34 I N 0.598 121.157 120.570 -0.018 0.000 2.894 34 I HA 0.494 4.663 4.170 -0.001 0.000 0.302 34 I C -1.858 174.236 176.117 -0.038 0.000 1.188 34 I CA -0.763 60.472 61.300 -0.109 0.000 1.014 34 I CB 2.079 39.959 38.000 -0.198 0.000 1.242 34 I HN 0.390 nan 8.210 nan 0.000 0.430 35 L N 6.373 127.489 121.223 -0.179 0.000 2.464 35 L HA 0.574 4.913 4.340 -0.001 0.000 0.266 35 L C -1.746 174.983 176.870 -0.236 0.000 0.965 35 L CA -0.358 54.466 54.840 -0.027 0.000 0.833 35 L CB 1.712 43.806 42.059 0.059 0.000 1.296 35 L HN 0.521 nan 8.230 nan 0.000 0.405 36 F N 1.373 121.351 119.950 0.045 0.000 2.483 36 F HA 0.515 5.042 4.527 -0.001 0.000 0.329 36 F C 0.705 176.515 175.800 0.016 0.000 1.064 36 F CA -0.427 57.583 58.000 0.016 0.000 0.986 36 F CB 2.155 41.165 39.000 0.016 0.000 1.218 36 F HN 0.469 nan 8.300 nan 0.000 0.484 37 S N 1.060 116.884 115.700 0.207 0.000 2.586 37 S HA 0.338 4.808 4.470 -0.001 0.000 0.274 37 S C -2.200 172.478 174.600 0.130 0.000 1.281 37 S CA -1.153 57.118 58.200 0.118 0.000 1.035 37 S CB 1.571 64.811 63.200 0.067 0.000 0.962 37 S HN 0.339 nan 8.310 nan 0.000 0.512 38 P HA -0.108 nan 4.420 nan 0.000 0.216 38 P C 1.420 178.774 177.300 0.090 0.000 1.154 38 P CA 1.485 64.634 63.100 0.082 0.000 0.865 38 P CB -0.092 31.645 31.700 0.061 0.000 0.789 39 S N -0.609 115.149 115.700 0.097 0.000 2.423 39 S HA -0.115 4.355 4.470 -0.001 0.000 0.231 39 S C 1.953 176.674 174.600 0.201 0.000 1.014 39 S CA 1.489 59.772 58.200 0.139 0.000 0.965 39 S CB -0.985 62.293 63.200 0.130 0.000 0.785 39 S HN 0.324 nan 8.310 nan 0.000 0.495 40 S N 1.763 117.537 115.700 0.123 0.000 2.474 40 S HA 0.013 4.483 4.470 -0.001 0.000 0.235 40 S C 1.352 176.041 174.600 0.148 0.000 0.997 40 S CA 0.568 58.818 58.200 0.083 0.000 0.949 40 S CB -0.362 62.902 63.200 0.106 0.000 0.766 40 S HN 0.452 nan 8.310 nan 0.000 0.517 41 K N 1.421 121.877 120.400 0.092 0.000 2.504 41 K HA 0.102 4.422 4.320 -0.001 0.000 0.195 41 K C 1.074 177.715 176.600 0.068 0.000 1.036 41 K CA 0.841 57.133 56.287 0.008 0.000 0.984 41 K CB -0.325 32.167 32.500 -0.012 0.000 0.788 41 K HN 0.565 nan 8.250 nan 0.000 0.488 42 N N -0.479 118.331 118.700 0.183 0.000 2.398 42 N HA 0.027 4.767 4.740 -0.001 0.000 0.188 42 N C 0.488 175.987 175.510 -0.018 0.000 1.122 42 N CA 0.193 53.283 53.050 0.065 0.000 0.866 42 N CB 0.253 38.749 38.487 0.016 0.000 0.970 42 N HN 0.061 nan 8.380 nan 0.000 0.462 43 F N 0.657 120.586 119.950 -0.035 0.000 2.602 43 F HA 0.367 4.893 4.527 -0.001 0.000 0.284 43 F C 0.865 176.636 175.800 -0.047 0.000 1.111 43 F CA -0.190 57.794 58.000 -0.027 0.000 1.405 43 F CB 0.403 39.399 39.000 -0.006 0.000 1.121 43 F HN -0.119 nan 8.300 nan 0.000 0.603 44 I N -3.771 116.863 120.570 0.107 0.000 3.195 44 I HA 0.430 4.599 4.170 -0.001 0.000 0.313 44 I C -0.840 175.225 176.117 -0.086 0.000 1.237 44 I CA -1.199 60.097 61.300 -0.006 0.000 0.963 44 I CB 1.788 39.766 38.000 -0.036 0.000 1.278 44 I HN -0.292 nan 8.210 nan 0.000 0.460 45 N N 2.179 120.829 118.700 -0.083 0.000 2.469 45 N HA 0.121 4.861 4.740 -0.001 0.000 0.239 45 N C 0.892 176.311 175.510 -0.151 0.000 1.053 45 N CA 0.333 53.327 53.050 -0.092 0.000 0.937 45 N CB 1.208 39.670 38.487 -0.042 0.000 1.163 45 N HN 0.886 nan 8.380 nan 0.000 0.509 46 T N -0.053 114.338 114.554 -0.271 0.000 2.881 46 T HA -0.113 4.237 4.350 -0.001 0.000 0.270 46 T C 1.052 175.678 174.700 -0.123 0.000 1.068 46 T CA 0.964 62.818 62.100 -0.409 0.000 1.131 46 T CB 0.068 68.553 68.868 -0.638 0.000 0.871 46 T HN 0.337 nan 8.240 nan 0.000 0.479 47 D N 0.959 121.324 120.400 -0.060 0.000 2.218 47 D HA -0.043 4.597 4.640 -0.001 0.000 0.204 47 D C 2.154 178.478 176.300 0.039 0.000 0.976 47 D CA 0.683 54.684 54.000 0.002 0.000 0.853 47 D CB -0.090 40.708 40.800 -0.003 0.000 0.939 47 D HN 0.321 nan 8.370 nan 0.000 0.481 48 V N 1.459 121.401 119.914 0.046 0.000 2.490 48 V HA -0.211 3.909 4.120 -0.001 0.000 0.250 48 V C 2.361 178.595 176.094 0.234 0.000 1.061 48 V CA 0.843 63.213 62.300 0.117 0.000 1.064 48 V CB -0.245 31.651 31.823 0.122 0.000 0.670 48 V HN 0.261 nan 8.190 nan 0.000 0.461 49 L N -0.141 121.216 121.223 0.223 0.000 2.353 49 L HA -0.132 4.207 4.340 -0.001 0.000 0.220 49 L C 2.235 179.266 176.870 0.268 0.000 1.133 49 L CA 1.639 56.676 54.840 0.328 0.000 0.798 49 L CB -1.385 40.870 42.059 0.327 0.000 0.922 49 L HN 0.420 nan 8.230 nan 0.000 0.445 50 K N -0.288 120.201 120.400 0.149 0.000 2.280 50 K HA -0.092 4.227 4.320 -0.001 0.000 0.202 50 K C 1.920 178.529 176.600 0.016 0.000 1.047 50 K CA 0.670 56.998 56.287 0.069 0.000 0.942 50 K CB 0.004 32.522 32.500 0.030 0.000 0.739 50 K HN 0.318 nan 8.250 nan 0.000 0.457 51 L N -0.663 120.544 121.223 -0.027 0.000 2.492 51 L HA -0.012 4.328 4.340 -0.001 0.000 0.223 51 L C 1.170 177.740 176.870 -0.500 0.000 1.132 51 L CA 0.690 55.349 54.840 -0.301 0.000 0.850 51 L CB -0.002 41.767 42.059 -0.483 0.000 0.966 51 L HN 0.102 nan 8.230 nan 0.000 0.454 52 F N -2.268 117.694 119.950 0.020 0.000 2.667 52 F HA 0.166 4.693 4.527 -0.000 0.000 0.288 52 F C 1.357 177.174 175.800 0.028 0.000 1.086 52 F CA -0.690 57.325 58.000 0.025 0.000 1.297 52 F CB -0.271 38.745 39.000 0.027 0.000 1.059 52 F HN -0.138 nan 8.300 nan 0.000 0.624 53 C N 1.671 121.100 119.300 0.216 0.000 2.443 53 C HA 0.127 4.587 4.460 -0.001 0.000 0.369 53 C C 1.764 176.792 174.990 0.063 0.000 1.241 53 C CA -0.682 58.411 59.018 0.124 0.000 2.413 53 C CB 0.853 28.652 27.740 0.098 0.000 2.451 53 C HN 0.444 nan 8.230 nan 0.000 0.595 54 D N 0.645 121.076 120.400 0.050 0.000 2.123 54 D HA -0.015 4.625 4.640 -0.001 0.000 0.200 54 D C -0.070 176.219 176.300 -0.019 0.000 0.976 54 D CA 1.539 55.554 54.000 0.026 0.000 0.831 54 D CB 0.120 40.949 40.800 0.047 0.000 0.974 54 D HN 0.631 nan 8.370 nan 0.000 0.469 55 N N -0.554 118.108 118.700 -0.062 0.000 2.308 55 N HA 0.364 5.103 4.740 -0.001 0.000 0.283 55 N C -1.648 173.690 175.510 -0.286 0.000 1.105 55 N CA -0.621 52.312 53.050 -0.196 0.000 0.840 55 N CB 2.554 40.853 38.487 -0.312 0.000 1.633 55 N HN -0.113 nan 8.380 nan 0.000 0.476 56 L N 1.989 123.052 121.223 -0.265 0.000 2.325 56 L HA 0.535 4.874 4.340 -0.001 0.000 0.281 56 L C -1.704 175.044 176.870 -0.204 0.000 1.004 56 L CA -0.570 54.179 54.840 -0.153 0.000 0.823 56 L CB 0.336 42.412 42.059 0.029 0.000 1.236 56 L HN 0.556 nan 8.230 nan 0.000 0.415 57 Y N 3.555 123.917 120.300 0.103 0.000 2.425 57 Y HA 0.395 4.944 4.550 -0.000 0.000 0.347 57 Y C -0.074 175.891 175.900 0.108 0.000 0.976 57 Y CA -0.407 57.748 58.100 0.091 0.000 1.190 57 Y CB 0.954 39.457 38.460 0.072 0.000 1.136 57 Y HN 0.545 nan 8.280 nan 0.000 0.517 58 D N 3.706 124.237 120.400 0.218 0.000 2.453 58 D HA 0.061 4.701 4.640 -0.001 0.000 0.238 58 D C 0.723 177.105 176.300 0.137 0.000 1.088 58 D CA -0.560 53.537 54.000 0.162 0.000 0.854 58 D CB 0.901 41.768 40.800 0.112 0.000 1.076 58 D HN 0.780 nan 8.370 nan 0.000 0.533 59 E N 3.327 123.603 120.200 0.126 0.000 2.418 59 E HA -0.086 4.263 4.350 -0.001 0.000 0.197 59 E C 1.220 177.865 176.600 0.074 0.000 1.026 59 E CA 0.530 56.988 56.400 0.096 0.000 0.862 59 E CB 0.176 29.926 29.700 0.083 0.000 0.799 59 E HN 0.509 nan 8.360 nan 0.000 0.518 60 I N 1.219 121.830 120.570 0.070 0.000 2.400 60 I HA -0.143 4.027 4.170 -0.001 0.000 0.248 60 I C 2.698 178.844 176.117 0.049 0.000 1.109 60 I CA 0.814 62.145 61.300 0.052 0.000 1.425 60 I CB -0.136 37.890 38.000 0.044 0.000 1.094 60 I HN 0.050 nan 8.210 nan 0.000 0.425 61 K N 0.424 120.857 120.400 0.055 0.000 2.097 61 K HA -0.191 4.128 4.320 -0.001 0.000 0.205 61 K C 0.179 176.811 176.600 0.054 0.000 1.050 61 K CA 1.396 57.713 56.287 0.050 0.000 0.938 61 K CB 0.210 32.741 32.500 0.052 0.000 0.718 61 K HN 0.082 nan 8.250 nan 0.000 0.442 62 D N -0.541 119.899 120.400 0.067 0.000 2.346 62 D HA 0.208 4.848 4.640 -0.001 0.000 0.255 62 D C -2.361 173.981 176.300 0.069 0.000 1.276 62 D CA -2.255 51.786 54.000 0.068 0.000 0.941 62 D CB 1.819 42.668 40.800 0.081 0.000 1.199 62 D HN -0.121 nan 8.370 nan 0.000 0.537 63 P HA 0.022 nan 4.420 nan 0.000 0.230 63 P C 0.600 177.932 177.300 0.055 0.000 1.158 63 P CA 0.426 63.557 63.100 0.052 0.000 0.769 63 P CB 0.343 32.067 31.700 0.041 0.000 0.807 64 L N -1.291 119.966 121.223 0.057 0.000 3.062 64 L HA 0.208 4.547 4.340 -0.001 0.000 0.255 64 L C 0.268 177.177 176.870 0.065 0.000 1.274 64 L CA -0.839 54.035 54.840 0.058 0.000 1.047 64 L CB -1.082 41.004 42.059 0.046 0.000 1.402 64 L HN 0.017 nan 8.230 nan 0.000 0.550 65 L N 1.555 122.824 121.223 0.077 0.000 2.490 65 L HA 0.074 4.414 4.340 -0.001 0.000 0.274 65 L C 0.976 177.884 176.870 0.065 0.000 1.201 65 L CA 0.505 55.391 54.840 0.077 0.000 0.869 65 L CB 0.068 42.183 42.059 0.094 0.000 1.123 65 L HN 0.213 nan 8.230 nan 0.000 0.484 66 N N 2.315 121.025 118.700 0.018 0.000 2.448 66 N HA -0.023 4.717 4.740 -0.001 0.000 0.250 66 N C 1.035 176.478 175.510 -0.112 0.000 1.136 66 N CA -0.071 52.944 53.050 -0.059 0.000 0.953 66 N CB 0.320 38.764 38.487 -0.073 0.000 1.251 66 N HN 0.700 nan 8.380 nan 0.000 0.502 67 H N 2.739 121.783 119.070 -0.043 0.000 2.456 67 H HA -0.013 4.542 4.556 -0.001 0.000 0.296 67 H C 1.621 176.922 175.328 -0.045 0.000 1.079 67 H CA 1.145 57.155 56.048 -0.064 0.000 1.322 67 H CB 0.030 29.767 29.762 -0.042 0.000 1.388 67 H HN 0.489 nan 8.280 nan 0.000 0.538 68 I N 1.044 121.301 120.570 -0.523 0.000 2.202 68 I HA -0.241 3.928 4.170 -0.001 0.000 0.242 68 I C 1.934 177.980 176.117 -0.119 0.000 1.091 68 I CA 1.590 62.733 61.300 -0.261 0.000 1.368 68 I CB -0.398 37.425 38.000 -0.295 0.000 1.058 68 I HN 0.400 nan 8.210 nan 0.000 0.410 69 N N 0.911 119.538 118.700 -0.121 0.000 2.166 69 N HA -0.135 4.605 4.740 -0.001 0.000 0.186 69 N C 1.991 177.485 175.510 -0.027 0.000 1.019 69 N CA 1.019 54.035 53.050 -0.057 0.000 0.856 69 N CB -0.056 38.406 38.487 -0.043 0.000 0.993 69 N HN 0.273 nan 8.380 nan 0.000 0.426 70 I N 0.632 121.162 120.570 -0.067 0.000 2.208 70 I HA -0.246 3.924 4.170 -0.001 0.000 0.245 70 I C 2.045 178.225 176.117 0.106 0.000 1.097 70 I CA 0.984 62.240 61.300 -0.073 0.000 1.363 70 I CB -0.227 37.583 38.000 -0.317 0.000 1.051 70 I HN 0.010 nan 8.210 nan 0.000 0.413 71 V N 0.673 120.614 119.914 0.045 0.000 2.358 71 V HA -0.235 3.884 4.120 -0.001 0.000 0.246 71 V C 2.266 178.409 176.094 0.083 0.000 1.047 71 V CA 1.795 64.139 62.300 0.075 0.000 1.035 71 V CB -0.625 31.225 31.823 0.045 0.000 0.658 71 V HN 0.440 nan 8.190 nan 0.000 0.452 72 E N 0.099 120.321 120.200 0.037 0.000 2.204 72 E HA -0.197 4.152 4.350 -0.001 0.000 0.194 72 E C 1.906 178.511 176.600 0.009 0.000 0.989 72 E CA 0.956 57.365 56.400 0.014 0.000 0.824 72 E CB -0.280 29.416 29.700 -0.006 0.000 0.756 72 E HN 0.656 nan 8.360 nan 0.000 0.477 73 N N 0.165 118.870 118.700 0.009 0.000 2.515 73 N HA -0.074 4.666 4.740 -0.001 0.000 0.185 73 N C -0.451 174.874 175.510 -0.309 0.000 1.109 73 N CA 0.146 53.123 53.050 -0.121 0.000 0.903 73 N CB 0.254 38.657 38.487 -0.141 0.000 0.969 73 N HN 0.131 nan 8.380 nan 0.000 0.450 74 H N -1.051 118.048 119.070 0.048 0.000 2.690 74 H HA 0.253 4.809 4.556 -0.001 0.000 0.368 74 H C -0.086 175.257 175.328 0.024 0.000 1.150 74 H CA -0.629 55.463 56.048 0.072 0.000 1.174 74 H CB 1.872 31.685 29.762 0.086 0.000 1.684 74 H HN -0.012 nan 8.280 nan 0.000 0.538 75 E N 1.030 121.309 120.200 0.132 0.000 2.307 75 E HA 0.056 4.406 4.350 -0.001 0.000 0.195 75 E C -0.608 175.768 176.600 -0.374 0.000 0.975 75 E CA 0.455 56.752 56.400 -0.171 0.000 0.878 75 E CB 0.588 30.123 29.700 -0.274 0.000 0.845 75 E HN 0.417 nan 8.360 nan 0.000 0.488 76 Y N -0.151 120.256 120.300 0.180 0.000 2.442 76 Y HA 0.486 5.036 4.550 -0.001 0.000 0.344 76 Y C -0.359 175.599 175.900 0.097 0.000 0.976 76 Y CA -0.858 57.331 58.100 0.149 0.000 1.040 76 Y CB 1.460 39.886 38.460 -0.057 0.000 1.228 76 Y HN -0.186 nan 8.280 nan 0.000 0.451 77 I N 4.887 125.649 120.570 0.319 0.000 2.439 77 I HA 0.316 4.485 4.170 -0.001 0.000 0.283 77 I C -1.440 174.826 176.117 0.249 0.000 1.023 77 I CA -0.659 60.739 61.300 0.163 0.000 1.100 77 I CB 1.237 39.291 38.000 0.090 0.000 1.238 77 I HN 0.328 nan 8.210 nan 0.000 0.445 78 L N 6.902 128.205 121.223 0.134 0.000 2.317 78 L HA 0.481 4.821 4.340 -0.001 0.000 0.281 78 L C -0.118 176.808 176.870 0.094 0.000 1.024 78 L CA -0.670 54.288 54.840 0.198 0.000 0.810 78 L CB 1.769 43.893 42.059 0.108 0.000 1.240 78 L HN 0.291 nan 8.230 nan 0.000 0.427 79 V N 5.689 125.693 119.914 0.151 0.000 2.294 79 V HA 0.656 4.775 4.120 -0.001 0.000 0.272 79 V C -1.214 174.924 176.094 0.073 0.000 1.027 79 V CA -0.387 61.946 62.300 0.055 0.000 0.823 79 V CB 0.999 32.854 31.823 0.053 0.000 1.030 79 V HN 0.633 nan 8.190 nan 0.000 0.457 80 L N 9.359 130.540 121.223 -0.070 0.000 2.482 80 L HA 0.798 5.137 4.340 -0.001 0.000 0.269 80 L C -2.765 173.938 176.870 -0.278 0.000 0.967 80 L CA -1.396 53.326 54.840 -0.197 0.000 0.851 80 L CB 2.547 44.353 42.059 -0.420 0.000 1.242 80 L HN 0.408 nan 8.230 nan 0.000 0.404 81 P HA 0.490 nan 4.420 nan 0.000 0.276 81 P C -1.413 175.845 177.300 -0.071 0.000 1.244 81 P CA -0.487 62.524 63.100 -0.148 0.000 0.801 81 P CB 1.160 32.778 31.700 -0.138 0.000 1.006 82 A N 1.421 124.235 122.820 -0.009 0.000 2.258 82 A HA 0.555 4.875 4.320 -0.001 0.000 0.316 82 A C 0.311 177.911 177.584 0.026 0.000 1.279 82 A CA -0.338 51.710 52.037 0.019 0.000 0.876 82 A CB -0.004 19.032 19.000 0.059 0.000 1.170 82 A HN 0.541 nan 8.150 nan 0.000 0.520 83 S N 1.976 117.684 115.700 0.014 0.000 2.617 83 S HA 0.522 4.992 4.470 -0.001 0.000 0.269 83 S C 1.331 175.968 174.600 0.063 0.000 1.292 83 S CA -0.085 58.131 58.200 0.028 0.000 1.010 83 S CB 1.374 64.576 63.200 0.004 0.000 0.944 83 S HN 1.525 nan 8.310 nan 0.000 0.536 84 A N 1.854 124.725 122.820 0.084 0.000 1.908 84 A HA -0.193 4.127 4.320 -0.001 0.000 0.218 84 A C 2.173 179.797 177.584 0.065 0.000 1.181 84 A CA 1.800 53.895 52.037 0.097 0.000 0.627 84 A CB -1.413 17.650 19.000 0.105 0.000 0.818 84 A HN 0.994 nan 8.150 nan 0.000 0.445 85 N N -0.842 117.889 118.700 0.052 0.000 2.036 85 N HA -0.175 4.565 4.740 -0.001 0.000 0.195 85 N C 1.671 177.198 175.510 0.029 0.000 1.037 85 N CA 2.197 55.270 53.050 0.038 0.000 0.855 85 N CB -0.229 38.278 38.487 0.034 0.000 1.033 85 N HN 0.414 nan 8.380 nan 0.000 0.423 86 T N 1.464 116.035 114.554 0.027 0.000 2.821 86 T HA 0.016 4.366 4.350 -0.001 0.000 0.267 86 T C 2.040 176.755 174.700 0.025 0.000 1.046 86 T CA 0.688 62.800 62.100 0.020 0.000 1.139 86 T CB -0.044 68.833 68.868 0.015 0.000 0.871 86 T HN 0.226 nan 8.240 nan 0.000 0.454 87 I N 1.618 122.211 120.570 0.039 0.000 2.127 87 I HA -0.240 3.929 4.170 -0.001 0.000 0.241 87 I C 2.235 178.370 176.117 0.030 0.000 1.075 87 I CA 1.520 62.846 61.300 0.044 0.000 1.334 87 I CB -0.466 37.577 38.000 0.071 0.000 1.040 87 I HN 0.336 nan 8.210 nan 0.000 0.405 88 N N 0.335 119.054 118.700 0.030 0.000 2.223 88 N HA -0.172 4.568 4.740 -0.001 0.000 0.185 88 N C 1.773 177.288 175.510 0.008 0.000 1.016 88 N CA 0.852 53.915 53.050 0.021 0.000 0.863 88 N CB 0.016 38.520 38.487 0.029 0.000 0.983 88 N HN 0.333 nan 8.380 nan 0.000 0.429 89 K N 0.854 121.258 120.400 0.006 0.000 2.025 89 K HA -0.016 4.304 4.320 -0.001 0.000 0.207 89 K C 1.955 178.549 176.600 -0.009 0.000 1.049 89 K CA 0.861 57.146 56.287 -0.004 0.000 0.933 89 K CB -0.052 32.446 32.500 -0.003 0.000 0.714 89 K HN 0.158 nan 8.250 nan 0.000 0.438 90 I N 1.141 121.710 120.570 -0.002 0.000 2.163 90 I HA -0.290 3.880 4.170 -0.001 0.000 0.243 90 I C 2.483 178.592 176.117 -0.013 0.000 1.085 90 I CA 1.179 62.476 61.300 -0.004 0.000 1.347 90 I CB -0.448 37.558 38.000 0.010 0.000 1.044 90 I HN 0.154 nan 8.210 nan 0.000 0.408 91 A N 0.770 123.586 122.820 -0.007 0.000 1.978 91 A HA -0.223 4.097 4.320 -0.001 0.000 0.220 91 A C 1.759 179.328 177.584 -0.025 0.000 1.170 91 A CA 2.187 54.216 52.037 -0.013 0.000 0.636 91 A CB -0.812 18.186 19.000 -0.004 0.000 0.810 91 A HN 0.525 nan 8.150 nan 0.000 0.448 92 N N -1.519 117.166 118.700 -0.024 0.000 2.230 92 N HA 0.350 5.089 4.740 -0.001 0.000 0.202 92 N C 0.878 176.364 175.510 -0.041 0.000 1.119 92 N CA 0.719 53.750 53.050 -0.031 0.000 0.851 92 N CB 0.550 39.021 38.487 -0.026 0.000 0.990 92 N HN 0.537 nan 8.380 nan 0.000 0.497 93 G N 0.818 109.590 108.800 -0.046 0.000 2.155 93 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.257 93 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.257 93 G C 0.042 174.914 174.900 -0.047 0.000 0.983 93 G CA -0.153 44.913 45.100 -0.056 0.000 0.676 93 G HN 0.325 nan 8.290 nan 0.000 0.528 94 I N 1.028 121.576 120.570 -0.036 0.000 2.452 94 I HA 0.301 4.471 4.170 -0.001 0.000 0.287 94 I C 1.113 177.209 176.117 -0.034 0.000 1.079 94 I CA -0.092 61.188 61.300 -0.033 0.000 1.387 94 I CB 0.699 38.684 38.000 -0.026 0.000 1.404 94 I HN 0.375 nan 8.210 nan 0.000 0.522 95 C N 2.270 121.544 119.300 -0.043 0.000 3.335 95 C HA 0.347 4.806 4.460 -0.001 0.000 0.217 95 C C 0.631 175.590 174.990 -0.052 0.000 1.330 95 C CA -0.870 58.117 59.018 -0.053 0.000 1.470 95 C CB -0.936 26.757 27.740 -0.077 0.000 1.806 95 C HN 0.791 nan 8.230 nan 0.000 0.468 96 D N 0.645 121.024 120.400 -0.034 0.000 2.328 96 D HA 0.092 4.731 4.640 -0.001 0.000 0.221 96 D C 0.264 176.554 176.300 -0.017 0.000 1.072 96 D CA 0.272 54.257 54.000 -0.025 0.000 0.850 96 D CB -0.078 40.713 40.800 -0.015 0.000 0.922 96 D HN 0.729 nan 8.370 nan 0.000 0.516 97 N N -1.231 117.457 118.700 -0.020 0.000 2.732 97 N HA 0.164 4.903 4.740 -0.001 0.000 0.259 97 N C 0.234 175.733 175.510 -0.018 0.000 1.402 97 N CA -0.976 52.070 53.050 -0.006 0.000 0.829 97 N CB 0.943 39.438 38.487 0.014 0.000 1.495 97 N HN -0.132 nan 8.380 nan 0.000 0.511 98 L N 0.390 121.614 121.223 0.001 0.000 2.012 98 L HA 0.065 4.404 4.340 -0.001 0.000 0.210 98 L C 1.834 178.697 176.870 -0.013 0.000 1.073 98 L CA 1.555 56.393 54.840 -0.004 0.000 0.748 98 L CB -0.925 41.154 42.059 0.033 0.000 0.891 98 L HN 0.759 nan 8.230 nan 0.000 0.431 99 L N -1.497 119.728 121.223 0.003 0.000 1.990 99 L HA -0.274 4.066 4.340 -0.001 0.000 0.213 99 L C 2.444 179.304 176.870 -0.018 0.000 1.072 99 L CA 2.352 57.187 54.840 -0.008 0.000 0.755 99 L CB -0.628 41.432 42.059 0.002 0.000 0.889 99 L HN 0.399 nan 8.230 nan 0.000 0.432 100 T N -1.500 113.044 114.554 -0.017 0.000 2.915 100 T HA -0.147 4.203 4.350 -0.001 0.000 0.269 100 T C 1.652 176.328 174.700 -0.040 0.000 1.071 100 T CA 1.779 63.866 62.100 -0.021 0.000 1.132 100 T CB -0.164 68.694 68.868 -0.017 0.000 0.878 100 T HN 0.513 nan 8.240 nan 0.000 0.479 101 T N 0.911 115.424 114.554 -0.069 0.000 2.904 101 T HA 0.013 4.363 4.350 -0.001 0.000 0.267 101 T C 1.957 176.605 174.700 -0.086 0.000 1.059 101 T CA 0.737 62.756 62.100 -0.135 0.000 1.137 101 T CB -0.242 68.471 68.868 -0.258 0.000 0.879 101 T HN 0.176 nan 8.240 nan 0.000 0.467 102 V N 0.800 120.693 119.914 -0.034 0.000 2.427 102 V HA -0.170 3.950 4.120 -0.001 0.000 0.248 102 V C 2.691 178.801 176.094 0.026 0.000 1.051 102 V CA 1.274 63.581 62.300 0.013 0.000 1.048 102 V CB -0.577 31.231 31.823 -0.025 0.000 0.666 102 V HN 0.590 nan 8.190 nan 0.000 0.456 103 C N -0.597 118.711 119.300 0.014 0.000 2.435 103 C HA -0.062 4.398 4.460 -0.001 0.000 0.279 103 C C 2.613 177.644 174.990 0.067 0.000 1.321 103 C CA 0.935 59.974 59.018 0.036 0.000 1.752 103 C CB -0.963 26.790 27.740 0.022 0.000 1.959 103 C HN 0.642 nan 8.230 nan 0.000 0.500 104 L N 0.839 122.087 121.223 0.041 0.000 2.044 104 L HA -0.099 4.241 4.340 -0.001 0.000 0.205 104 L C 2.553 179.504 176.870 0.135 0.000 1.075 104 L CA 2.069 56.934 54.840 0.041 0.000 0.747 104 L CB -0.797 41.251 42.059 -0.018 0.000 0.903 104 L HN 0.218 nan 8.230 nan 0.000 0.435 105 T N -0.563 114.069 114.554 0.130 0.000 2.788 105 T HA -0.075 4.275 4.350 -0.001 0.000 0.268 105 T C 1.240 176.064 174.700 0.206 0.000 1.044 105 T CA 1.282 63.493 62.100 0.186 0.000 1.139 105 T CB -0.567 68.422 68.868 0.203 0.000 0.867 105 T HN 0.555 nan 8.240 nan 0.000 0.454 106 G N 0.736 109.622 108.800 0.144 0.000 4.125 106 G HA2 0.324 4.284 3.960 -0.001 0.000 0.301 106 G HA3 0.324 4.284 3.960 -0.001 0.000 0.301 106 G C 0.794 175.705 174.900 0.018 0.000 1.273 106 G CA -0.430 44.700 45.100 0.050 0.000 1.095 106 G HN 0.616 nan 8.290 nan 0.000 0.582 107 Y N -0.697 119.591 120.300 -0.020 0.000 2.315 107 Y HA -0.166 4.383 4.550 -0.001 0.000 0.288 107 Y C 2.166 178.024 175.900 -0.070 0.000 1.154 107 Y CA 1.239 59.314 58.100 -0.042 0.000 1.229 107 Y CB -0.329 38.109 38.460 -0.037 0.000 0.980 107 Y HN 0.365 nan 8.280 nan 0.000 0.540 108 Q N 0.735 120.106 119.800 -0.715 0.000 2.297 108 Q HA -0.019 4.321 4.340 -0.001 0.000 0.204 108 Q C 1.067 176.889 176.000 -0.296 0.000 0.962 108 Q CA 1.235 56.713 55.803 -0.541 0.000 0.879 108 Q CB -0.005 28.363 28.738 -0.618 0.000 0.947 108 Q HN 0.602 nan 8.270 nan 0.000 0.462 109 K N -0.132 120.149 120.400 -0.198 0.000 2.455 109 K HA 0.167 4.487 4.320 -0.001 0.000 0.206 109 K C -0.656 175.946 176.600 0.003 0.000 1.027 109 K CA -0.277 55.972 56.287 -0.062 0.000 1.113 109 K CB 0.689 33.192 32.500 0.006 0.000 0.850 109 K HN -0.033 nan 8.250 nan 0.000 0.503 110 L N 1.298 122.427 121.223 -0.156 0.000 2.305 110 L HA 0.348 4.687 4.340 -0.001 0.000 0.281 110 L C -1.032 175.656 176.870 -0.305 0.000 1.085 110 L CA -0.056 54.736 54.840 -0.079 0.000 0.813 110 L CB 0.189 42.233 42.059 -0.026 0.000 1.157 110 L HN -0.050 nan 8.230 nan 0.000 0.436 111 F N 5.731 125.738 119.950 0.094 0.000 2.499 111 F HA 0.496 5.023 4.527 -0.000 0.000 0.333 111 F C -0.123 175.674 175.800 -0.004 0.000 1.138 111 F CA -0.545 57.517 58.000 0.104 0.000 0.945 111 F CB 1.089 40.221 39.000 0.219 0.000 1.181 111 F HN 0.182 nan 8.300 nan 0.000 0.435 112 I N 3.877 124.450 120.570 0.004 0.000 2.336 112 I HA 0.320 4.490 4.170 -0.001 0.000 0.292 112 I C -1.029 174.891 176.117 -0.329 0.000 0.991 112 I CA -0.551 60.714 61.300 -0.059 0.000 1.227 112 I CB 1.184 39.188 38.000 0.007 0.000 1.366 112 I HN 0.415 nan 8.210 nan 0.000 0.466 113 F N 6.936 126.876 119.950 -0.017 0.000 2.363 113 F HA 0.394 4.921 4.527 -0.000 0.000 0.366 113 F C -2.221 173.545 175.800 -0.055 0.000 1.083 113 F CA -2.369 55.585 58.000 -0.076 0.000 1.176 113 F CB 0.628 39.500 39.000 -0.213 0.000 1.432 113 F HN 0.194 nan 8.300 nan 0.000 0.482 114 P HA -0.025 nan 4.420 nan 0.000 0.266 114 P C -0.546 176.741 177.300 -0.021 0.000 1.195 114 P CA 0.129 63.261 63.100 0.053 0.000 0.768 114 P CB 0.548 32.292 31.700 0.075 0.000 0.838 115 N N 3.435 122.131 118.700 -0.006 0.000 2.542 115 N HA 0.499 5.238 4.740 -0.001 0.000 0.288 115 N C -1.306 174.204 175.510 0.000 0.000 1.115 115 N CA -0.371 52.658 53.050 -0.036 0.000 0.924 115 N CB 0.878 39.342 38.487 -0.038 0.000 1.526 115 N HN 0.409 nan 8.380 nan 0.000 0.515 116 M N 0.895 120.495 119.600 -0.001 0.000 3.069 116 M HA 0.351 4.831 4.480 -0.001 0.000 0.274 116 M C -1.669 174.657 176.300 0.043 0.000 1.146 116 M CA -1.000 54.329 55.300 0.049 0.000 0.807 116 M CB 1.201 33.871 32.600 0.117 0.000 1.621 116 M HN 0.203 nan 8.290 nan 0.000 0.521 117 N N 0.857 119.597 118.700 0.067 0.000 2.479 117 N HA 0.086 4.826 4.740 -0.001 0.000 0.257 117 N C 0.486 176.054 175.510 0.096 0.000 1.232 117 N CA 0.001 53.089 53.050 0.063 0.000 0.920 117 N CB 1.225 39.751 38.487 0.066 0.000 1.105 117 N HN 0.792 nan 8.380 nan 0.000 0.444 118 I N 3.777 124.393 120.570 0.077 0.000 2.248 118 I HA -0.236 3.934 4.170 -0.001 0.000 0.248 118 I C 2.542 178.762 176.117 0.172 0.000 1.107 118 I CA 1.496 62.869 61.300 0.122 0.000 1.373 118 I CB -0.347 37.697 38.000 0.075 0.000 1.055 118 I HN 0.687 nan 8.210 nan 0.000 0.418 119 R N -0.229 120.340 120.500 0.116 0.000 2.092 119 R HA -0.139 4.201 4.340 -0.001 0.000 0.231 119 R C 2.192 178.555 176.300 0.106 0.000 1.119 119 R CA 1.661 57.819 56.100 0.096 0.000 0.970 119 R CB -0.218 30.122 30.300 0.066 0.000 0.864 119 R HN 0.358 nan 8.270 nan 0.000 0.440 120 M N -0.812 118.867 119.600 0.131 0.000 2.175 120 M HA -0.177 4.303 4.480 -0.001 0.000 0.264 120 M C 2.015 178.416 176.300 0.168 0.000 1.063 120 M CA 1.331 56.710 55.300 0.132 0.000 1.119 120 M CB -0.418 32.265 32.600 0.137 0.000 1.377 120 M HN 0.379 nan 8.290 nan 0.000 0.415 121 W N 1.052 122.356 121.300 0.007 0.000 2.392 121 W HA -0.109 4.551 4.660 -0.000 0.000 0.279 121 W C 1.579 178.089 176.519 -0.015 0.000 1.225 121 W CA 1.446 58.790 57.345 -0.002 0.000 1.233 121 W CB -0.157 29.302 29.460 -0.003 0.000 1.122 121 W HN 0.245 nan 8.180 nan 0.000 0.561 122 G N 0.712 109.505 108.800 -0.011 0.000 2.920 122 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.208 122 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.208 122 G C 0.563 175.357 174.900 -0.177 0.000 1.159 122 G CA -0.349 44.673 45.100 -0.130 0.000 0.784 122 G HN 0.092 nan 8.290 nan 0.000 0.535 123 N N 1.107 119.717 118.700 -0.149 0.000 2.447 123 N HA 0.058 4.798 4.740 -0.001 0.000 0.263 123 N C -1.450 173.885 175.510 -0.292 0.000 1.226 123 N CA -1.125 51.830 53.050 -0.158 0.000 0.906 123 N CB 1.882 40.352 38.487 -0.028 0.000 1.060 123 N HN -0.102 nan 8.380 nan 0.000 0.468 124 P HA -0.098 nan 4.420 nan 0.000 0.215 124 P C 0.809 177.797 177.300 -0.520 0.000 1.153 124 P CA 1.508 64.261 63.100 -0.579 0.000 0.853 124 P CB 0.011 31.210 31.700 -0.835 0.000 0.788 125 F N -1.394 118.508 119.950 -0.080 0.000 2.186 125 F HA -0.075 4.452 4.527 -0.001 0.000 0.299 125 F C 2.239 177.989 175.800 -0.084 0.000 1.090 125 F CA 0.313 58.272 58.000 -0.069 0.000 1.307 125 F CB -1.313 37.659 39.000 -0.048 0.000 1.019 125 F HN -0.141 nan 8.300 nan 0.000 0.489 126 L N 0.309 121.543 121.223 0.019 0.000 1.994 126 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 126 L C 2.424 179.202 176.870 -0.153 0.000 1.071 126 L CA 1.823 56.633 54.840 -0.050 0.000 0.745 126 L CB -0.962 41.047 42.059 -0.084 0.000 0.892 126 L HN 0.006 nan 8.230 nan 0.000 0.431 127 Q N 0.218 119.859 119.800 -0.265 0.000 2.096 127 Q HA -0.286 4.054 4.340 -0.001 0.000 0.204 127 Q C 2.344 178.236 176.000 -0.180 0.000 0.982 127 Q CA 2.047 57.665 55.803 -0.308 0.000 0.850 127 Q CB -0.448 28.076 28.738 -0.357 0.000 0.901 127 Q HN 0.619 nan 8.270 nan 0.000 0.422 128 K N 0.605 120.927 120.400 -0.131 0.000 2.097 128 K HA -0.108 4.212 4.320 -0.001 0.000 0.206 128 K C 1.590 178.164 176.600 -0.045 0.000 1.049 128 K CA 1.410 57.652 56.287 -0.074 0.000 0.933 128 K CB -0.010 32.467 32.500 -0.037 0.000 0.717 128 K HN 0.248 nan 8.250 nan 0.000 0.442 129 N N 0.085 118.765 118.700 -0.033 0.000 2.216 129 N HA -0.058 4.682 4.740 -0.001 0.000 0.183 129 N C 1.729 177.224 175.510 -0.026 0.000 1.017 129 N CA 0.921 53.961 53.050 -0.017 0.000 0.861 129 N CB 0.019 38.507 38.487 0.001 0.000 0.986 129 N HN 0.139 nan 8.380 nan 0.000 0.428 130 I N 1.154 121.693 120.570 -0.051 0.000 2.315 130 I HA -0.232 3.938 4.170 -0.001 0.000 0.248 130 I C 1.428 177.529 176.117 -0.025 0.000 1.117 130 I CA 1.042 62.321 61.300 -0.036 0.000 1.404 130 I CB -0.187 37.765 38.000 -0.079 0.000 1.071 130 I HN 0.120 nan 8.210 nan 0.000 0.419 131 D N 0.688 121.062 120.400 -0.045 0.000 2.117 131 D HA -0.169 4.470 4.640 -0.001 0.000 0.197 131 D C 2.022 178.310 176.300 -0.019 0.000 0.987 131 D CA 1.039 55.020 54.000 -0.032 0.000 0.829 131 D CB -0.334 40.439 40.800 -0.044 0.000 0.961 131 D HN 0.146 nan 8.370 nan 0.000 0.460 132 L N 0.738 121.949 121.223 -0.021 0.000 2.042 132 L HA -0.140 4.200 4.340 -0.001 0.000 0.210 132 L C 2.195 179.059 176.870 -0.010 0.000 1.076 132 L CA 1.397 56.227 54.840 -0.016 0.000 0.749 132 L CB -0.576 41.474 42.059 -0.016 0.000 0.893 132 L HN 0.023 nan 8.230 nan 0.000 0.432 133 L N -0.945 120.275 121.223 -0.005 0.000 2.017 133 L HA -0.236 4.104 4.340 -0.001 0.000 0.208 133 L C 2.591 179.466 176.870 0.008 0.000 1.073 133 L CA 1.511 56.353 54.840 0.004 0.000 0.745 133 L CB -0.561 41.505 42.059 0.012 0.000 0.894 133 L HN 0.221 nan 8.230 nan 0.000 0.432 134 K N 0.229 120.635 120.400 0.010 0.000 2.057 134 K HA -0.139 4.181 4.320 -0.001 0.000 0.207 134 K C 1.505 178.107 176.600 0.004 0.000 1.049 134 K CA 1.596 57.891 56.287 0.013 0.000 0.931 134 K CB -0.298 32.215 32.500 0.021 0.000 0.714 134 K HN 0.428 nan 8.250 nan 0.000 0.440 135 N N 0.918 119.618 118.700 0.000 0.000 2.575 135 N HA -0.035 4.705 4.740 -0.001 0.000 0.192 135 N C 0.202 175.713 175.510 0.001 0.000 1.200 135 N CA 0.015 53.064 53.050 -0.002 0.000 0.897 135 N CB 0.150 38.633 38.487 -0.006 0.000 0.990 135 N HN 0.166 nan 8.380 nan 0.000 0.449 136 N N 0.659 119.363 118.700 0.006 0.000 2.377 136 N HA 0.033 4.773 4.740 -0.001 0.000 0.259 136 N C -0.963 174.573 175.510 0.044 0.000 1.332 136 N CA 0.109 53.171 53.050 0.021 0.000 0.877 136 N CB 0.961 39.454 38.487 0.010 0.000 1.299 136 N HN -0.004 nan 8.380 nan 0.000 0.501 137 D N -0.367 120.040 120.400 0.012 0.000 3.041 137 D HA -0.128 4.512 4.640 -0.001 0.000 0.220 137 D C -0.662 175.607 176.300 -0.052 0.000 1.157 137 D CA 0.666 54.655 54.000 -0.017 0.000 0.876 137 D CB -0.990 39.806 40.800 -0.006 0.000 1.107 137 D HN 0.042 nan 8.370 nan 0.000 0.422 138 V N 0.429 120.326 119.914 -0.029 0.000 2.370 138 V HA 0.271 4.390 4.120 -0.001 0.000 0.279 138 V C 0.558 176.610 176.094 -0.069 0.000 1.029 138 V CA -0.636 61.628 62.300 -0.059 0.000 0.870 138 V CB 1.688 33.512 31.823 0.001 0.000 0.984 138 V HN -0.048 nan 8.190 nan 0.000 0.451 139 K N 4.047 124.348 120.400 -0.166 0.000 2.378 139 K HA 0.372 4.691 4.320 -0.001 0.000 0.288 139 K C -0.627 176.096 176.600 0.205 0.000 1.057 139 K CA 0.113 56.390 56.287 -0.017 0.000 0.971 139 K CB 0.841 33.192 32.500 -0.249 0.000 0.975 139 K HN 0.454 nan 8.250 nan 0.000 0.475 140 V N 5.028 125.096 119.914 0.257 0.000 2.326 140 V HA 0.156 4.276 4.120 -0.001 0.000 0.281 140 V C -0.680 175.431 176.094 0.028 0.000 1.015 140 V CA -1.097 61.268 62.300 0.108 0.000 0.823 140 V CB 0.232 32.104 31.823 0.083 0.000 1.009 140 V HN 0.639 nan 8.190 nan 0.000 0.436 141 Y N 3.651 123.545 120.300 -0.677 0.000 2.497 141 Y HA 0.200 4.750 4.550 -0.000 0.000 0.334 141 Y C 0.977 176.633 175.900 -0.408 0.000 1.199 141 Y CA 0.380 57.805 58.100 -1.124 0.000 1.425 141 Y CB 0.952 38.387 38.460 -1.708 0.000 1.291 141 Y HN 0.620 nan 8.280 nan 0.000 0.562 142 S N 8.630 123.823 115.700 -0.845 0.000 2.439 142 S HA 0.244 4.713 4.470 -0.001 0.000 0.282 142 S C -2.488 171.744 174.600 -0.613 0.000 1.170 142 S CA -1.187 56.712 58.200 -0.502 0.000 1.054 142 S CB 0.440 63.439 63.200 -0.335 0.000 0.956 142 S HN 0.523 nan 8.310 nan 0.000 0.490 143 P HA 0.014 nan 4.420 nan 0.000 0.264 143 P C -0.692 176.460 177.300 -0.246 0.000 1.179 143 P CA 0.107 63.010 63.100 -0.328 0.000 0.763 143 P CB 0.280 31.552 31.700 -0.715 0.000 0.806 144 D N 2.358 122.713 120.400 -0.074 0.000 2.302 144 D HA 0.422 5.061 4.640 -0.001 0.000 0.248 144 D C 0.462 176.708 176.300 -0.091 0.000 1.094 144 D CA 0.400 54.371 54.000 -0.047 0.000 0.897 144 D CB 0.396 41.223 40.800 0.046 0.000 1.200 144 D HN 0.246 nan 8.370 nan 0.000 0.429 145 M N 1.341 120.897 119.600 -0.074 0.000 2.846 145 M HA 0.497 4.977 4.480 -0.001 0.000 0.282 145 M C -0.728 175.551 176.300 -0.035 0.000 1.266 145 M CA -0.879 54.380 55.300 -0.068 0.000 0.766 145 M CB 2.206 34.759 32.600 -0.079 0.000 1.739 145 M HN 0.515 nan 8.290 nan 0.000 0.442 159 N N 1.089 119.782 118.700 -0.011 0.000 2.405 159 N HA 0.435 5.175 4.740 -0.001 0.000 0.274 159 N C -0.789 174.690 175.510 -0.052 0.000 1.170 159 N CA -0.748 52.290 53.050 -0.020 0.000 0.848 159 N CB 2.011 40.494 38.487 -0.008 0.000 1.629 159 N HN 0.527 nan 8.380 nan 0.000 0.481 160 I N -0.577 119.942 120.570 -0.084 0.000 2.472 160 I HA 0.675 4.844 4.170 -0.001 0.000 0.290 160 I C 0.196 176.265 176.117 -0.079 0.000 1.016 160 I CA 0.230 61.451 61.300 -0.133 0.000 1.348 160 I CB 0.870 38.712 38.000 -0.263 0.000 1.417 160 I HN 0.630 nan 8.210 nan 0.000 0.521 161 T N 3.890 118.406 114.554 -0.064 0.000 2.910 161 T HA 0.557 4.907 4.350 -0.001 0.000 0.287 161 T C 0.231 174.924 174.700 -0.011 0.000 1.050 161 T CA -1.179 60.905 62.100 -0.026 0.000 1.011 161 T CB 1.031 69.891 68.868 -0.013 0.000 1.195 161 T HN 0.639 nan 8.240 nan 0.000 0.540 162 M N 1.061 120.669 119.600 0.013 0.000 2.202 162 M HA 0.337 4.817 4.480 -0.001 0.000 0.316 162 M C -2.271 174.059 176.300 0.050 0.000 1.138 162 M CA -1.995 53.325 55.300 0.034 0.000 1.151 162 M CB -0.272 32.379 32.600 0.085 0.000 1.422 162 M HN 0.481 nan 8.290 nan 0.000 0.471 163 P HA 0.071 nan 4.420 nan 0.000 0.271 163 P C -0.341 176.956 177.300 -0.005 0.000 1.226 163 P CA -0.141 62.924 63.100 -0.058 0.000 0.765 163 P CB 0.215 31.698 31.700 -0.363 0.000 0.835 164 N N 3.351 122.033 118.700 -0.029 0.000 2.416 164 N HA -0.032 4.708 4.740 -0.001 0.000 0.246 164 N C 1.021 176.471 175.510 -0.100 0.000 1.260 164 N CA 0.005 53.021 53.050 -0.056 0.000 0.897 164 N CB 0.457 38.934 38.487 -0.015 0.000 1.110 164 N HN 0.257 nan 8.380 nan 0.000 0.439 165 I N 2.293 122.773 120.570 -0.150 0.000 2.493 165 I HA -0.150 4.020 4.170 -0.001 0.000 0.254 165 I C 1.998 178.039 176.117 -0.126 0.000 1.160 165 I CA 1.199 62.399 61.300 -0.167 0.000 1.445 165 I CB -0.608 37.270 38.000 -0.204 0.000 1.086 165 I HN 0.732 nan 8.210 nan 0.000 0.433 166 E N 0.778 120.928 120.200 -0.083 0.000 2.028 166 E HA -0.233 4.117 4.350 -0.001 0.000 0.191 166 E C 1.818 178.402 176.600 -0.026 0.000 0.988 166 E CA 1.512 57.881 56.400 -0.052 0.000 0.799 166 E CB -0.090 29.599 29.700 -0.019 0.000 0.755 166 E HN 0.578 nan 8.360 nan 0.000 0.447 167 N N 0.097 118.798 118.700 0.002 0.000 2.223 167 N HA -0.161 4.578 4.740 -0.001 0.000 0.185 167 N C 1.919 177.447 175.510 0.030 0.000 1.016 167 N CA 0.907 53.999 53.050 0.070 0.000 0.863 167 N CB 0.001 38.563 38.487 0.124 0.000 0.983 167 N HN 0.029 nan 8.380 nan 0.000 0.429 168 V N 1.305 121.156 119.914 -0.106 0.000 2.427 168 V HA -0.144 3.976 4.120 -0.001 0.000 0.248 168 V C 1.827 177.909 176.094 -0.020 0.000 1.051 168 V CA 1.411 63.613 62.300 -0.164 0.000 1.048 168 V CB -0.275 31.306 31.823 -0.403 0.000 0.666 168 V HN 0.280 nan 8.190 nan 0.000 0.456 169 L N 0.434 121.610 121.223 -0.080 0.000 2.056 169 L HA -0.142 4.198 4.340 -0.001 0.000 0.207 169 L C 2.557 179.397 176.870 -0.051 0.000 1.078 169 L CA 1.850 56.621 54.840 -0.115 0.000 0.749 169 L CB -0.864 41.066 42.059 -0.215 0.000 0.901 169 L HN 0.406 nan 8.230 nan 0.000 0.433 170 N N 0.131 118.852 118.700 0.036 0.000 2.043 170 N HA -0.251 4.488 4.740 -0.001 0.000 0.193 170 N C 1.823 177.421 175.510 0.147 0.000 1.037 170 N CA 1.538 54.640 53.050 0.086 0.000 0.851 170 N CB -0.680 37.893 38.487 0.143 0.000 1.027 170 N HN 0.161 nan 8.380 nan 0.000 0.422 171 F N 1.912 121.930 119.950 0.114 0.000 2.120 171 F HA -0.189 4.338 4.527 -0.001 0.000 0.300 171 F C 2.254 178.143 175.800 0.149 0.000 1.095 171 F CA 1.066 59.182 58.000 0.194 0.000 1.249 171 F CB -0.166 39.006 39.000 0.286 0.000 0.995 171 F HN -0.206 nan 8.300 nan 0.000 0.480 172 V N -0.550 119.375 119.914 0.018 0.000 2.379 172 V HA -0.202 3.917 4.120 -0.001 0.000 0.243 172 V C 2.140 178.118 176.094 -0.192 0.000 1.035 172 V CA 0.939 62.970 62.300 -0.448 0.000 1.035 172 V CB -0.547 30.892 31.823 -0.640 0.000 0.673 172 V HN 0.173 nan 8.190 nan 0.000 0.457 173 L N 1.391 122.502 121.223 -0.187 0.000 2.465 173 L HA 0.138 4.478 4.340 -0.001 0.000 0.224 173 L C 0.743 177.594 176.870 -0.032 0.000 1.145 173 L CA 1.000 55.728 54.840 -0.187 0.000 0.834 173 L CB -1.882 39.924 42.059 -0.421 0.000 0.944 173 L HN 0.734 nan 8.230 nan 0.000 0.451 174 N N 0.000 118.700 118.700 0.001 0.000 1.763 174 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 174 N CA 0.000 53.064 53.050 0.024 0.000 0.885 174 N CB 0.000 38.503 38.487 0.027 0.000 1.341 174 N HN 0.000 nan 8.380 nan 0.000 0.667