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 1x90_1_B DATA FIRST_RESID 3 DATA SEQUENCE EMSTIcDKTL NPSFcLKFLN TKFASANLQA LAKTTLDSTQ ARATQTLKKL DATA SEQUENCE QSIIDGGVDP RSKLAYRScV DEYESAIGNL EEAFEHLASG DGMGMNMKVS DATA SEQUENCE AALDGADTcL DDVKRLRSVD SSVVNNSKTI KNLCGIALVI SNMLPRN 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.561 176.600 -0.065 0.000 1.382 3 E CA 0.000 56.364 56.400 -0.060 0.000 0.976 3 E CB 0.000 29.664 29.700 -0.059 0.000 0.812 4 M N -0.543 119.005 119.600 -0.087 0.000 2.279 4 M HA 0.154 4.634 4.480 0.000 0.000 0.278 4 M C 1.988 178.264 176.300 -0.040 0.000 1.142 4 M CA 1.042 56.298 55.300 -0.073 0.000 1.119 4 M CB 0.986 33.504 32.600 -0.137 0.000 1.741 4 M HN 0.191 nan 8.290 nan 0.000 0.601 5 S N 0.690 116.362 115.700 -0.047 0.000 2.399 5 S HA -0.101 4.369 4.470 0.000 0.000 0.231 5 S C 1.792 176.387 174.600 -0.010 0.000 1.022 5 S CA 1.870 60.054 58.200 -0.026 0.000 0.983 5 S CB -0.504 62.677 63.200 -0.031 0.000 0.803 5 S HN 0.444 nan 8.310 nan 0.000 0.480 6 T N 2.899 117.446 114.554 -0.012 0.000 2.699 6 T HA -0.074 4.276 4.350 0.000 0.000 0.268 6 T C 1.697 176.402 174.700 0.009 0.000 1.036 6 T CA 1.337 63.436 62.100 -0.002 0.000 1.147 6 T CB -0.457 68.409 68.868 -0.004 0.000 0.862 6 T HN 0.352 nan 8.240 nan 0.000 0.446 7 I N 0.584 121.162 120.570 0.013 0.000 2.130 7 I HA -0.126 4.044 4.170 0.000 0.000 0.234 7 I C 2.757 178.897 176.117 0.038 0.000 1.067 7 I CA 0.742 62.060 61.300 0.029 0.000 1.339 7 I CB -0.695 37.330 38.000 0.041 0.000 1.073 7 I HN 0.265 nan 8.210 nan 0.000 0.405 8 c N 1.126 119.752 118.600 0.043 0.000 2.385 8 c HA -0.244 4.326 4.570 0.000 0.000 0.275 8 c C 2.343 176.461 174.090 0.047 0.000 1.199 8 c CA 1.053 57.416 56.329 0.057 0.000 1.782 8 c CB -1.220 41.318 42.510 0.048 0.000 2.068 8 c HN 0.537 nan 8.230 nan 0.000 0.471 9 D N 0.145 120.563 120.400 0.029 0.000 2.351 9 D HA -0.092 4.548 4.640 0.000 0.000 0.216 9 D C 1.927 178.241 176.300 0.024 0.000 0.968 9 D CA 1.026 55.040 54.000 0.023 0.000 0.899 9 D CB -0.285 40.523 40.800 0.013 0.000 0.907 9 D HN 0.626 nan 8.370 nan 0.000 0.514 10 K N -0.221 120.195 120.400 0.027 0.000 2.379 10 K HA 0.066 4.386 4.320 0.000 0.000 0.194 10 K C 0.771 177.386 176.600 0.026 0.000 1.031 10 K CA 0.201 56.502 56.287 0.023 0.000 1.037 10 K CB 0.552 33.065 32.500 0.022 0.000 0.824 10 K HN -0.068 nan 8.250 nan 0.000 0.516 11 T N 1.433 116.010 114.554 0.038 0.000 2.899 11 T HA 0.079 4.429 4.350 0.000 0.000 0.295 11 T C 0.847 175.563 174.700 0.027 0.000 1.033 11 T CA -0.439 61.684 62.100 0.039 0.000 1.084 11 T CB 0.869 69.780 68.868 0.073 0.000 0.979 11 T HN -0.115 nan 8.240 nan 0.000 0.532 12 L N 1.884 123.112 121.223 0.008 0.000 2.622 12 L HA 0.195 4.535 4.340 0.000 0.000 0.233 12 L C 1.036 177.908 176.870 0.004 0.000 1.156 12 L CA 1.195 56.034 54.840 -0.002 0.000 0.866 12 L CB -1.297 40.749 42.059 -0.022 0.000 0.980 12 L HN 0.639 nan 8.230 nan 0.000 0.448 13 N N -1.330 117.386 118.700 0.027 0.000 2.751 13 N HA 0.154 4.894 4.740 0.000 0.000 0.234 13 N C -2.192 173.403 175.510 0.143 0.000 1.403 13 N CA -0.700 52.388 53.050 0.064 0.000 0.747 13 N CB 1.186 39.685 38.487 0.020 0.000 1.326 13 N HN -0.192 nan 8.380 nan 0.000 0.532 14 P HA -0.138 nan 4.420 nan 0.000 0.216 14 P C 1.333 178.698 177.300 0.108 0.000 1.153 14 P CA 1.102 64.262 63.100 0.101 0.000 0.848 14 P CB 0.260 31.995 31.700 0.058 0.000 0.787 15 S N -0.393 115.368 115.700 0.102 0.000 2.359 15 S HA -0.257 4.213 4.470 0.000 0.000 0.224 15 S C 1.888 176.552 174.600 0.107 0.000 1.035 15 S CA 1.262 59.513 58.200 0.085 0.000 1.018 15 S CB -1.967 61.280 63.200 0.079 0.000 0.876 15 S HN 0.135 nan 8.310 nan 0.000 0.448 16 F N 2.323 122.293 119.950 0.033 0.000 2.046 16 F HA -0.207 4.320 4.527 0.000 0.000 0.297 16 F C 2.779 178.634 175.800 0.091 0.000 1.123 16 F CA 1.347 59.375 58.000 0.046 0.000 1.199 16 F CB -1.222 37.787 39.000 0.015 0.000 0.972 16 F HN 0.405 nan 8.300 nan 0.000 0.474 17 c N 1.655 120.385 118.600 0.217 0.000 2.336 17 c HA -0.283 4.287 4.570 0.000 0.000 0.275 17 c C 2.782 176.881 174.090 0.015 0.000 1.175 17 c CA 2.063 58.485 56.329 0.155 0.000 1.771 17 c CB -1.508 41.138 42.510 0.227 0.000 2.030 17 c HN 0.650 nan 8.230 nan 0.000 0.442 18 L N 1.060 122.289 121.223 0.010 0.000 1.978 18 L HA -0.226 4.115 4.340 0.000 0.000 0.218 18 L C 2.882 179.711 176.870 -0.069 0.000 1.075 18 L CA 2.409 57.232 54.840 -0.027 0.000 0.767 18 L CB -1.088 40.959 42.059 -0.020 0.000 0.890 18 L HN 0.447 nan 8.230 nan 0.000 0.434 19 K N 0.077 120.423 120.400 -0.090 0.000 2.059 19 K HA -0.272 4.048 4.320 0.000 0.000 0.212 19 K C 2.251 178.774 176.600 -0.127 0.000 1.050 19 K CA 2.178 58.403 56.287 -0.103 0.000 0.927 19 K CB -0.382 32.054 32.500 -0.105 0.000 0.714 19 K HN 0.160 nan 8.250 nan 0.000 0.447 20 F N 1.375 121.104 119.950 -0.368 0.000 2.060 20 F HA -0.196 4.331 4.527 0.000 0.000 0.295 20 F C 2.068 177.782 175.800 -0.143 0.000 1.120 20 F CA 1.106 58.907 58.000 -0.332 0.000 1.205 20 F CB -0.586 38.074 39.000 -0.567 0.000 0.986 20 F HN -0.020 nan 8.300 nan 0.000 0.470 21 L N 0.821 121.926 121.223 -0.197 0.000 2.191 21 L HA -0.209 4.131 4.340 0.000 0.000 0.212 21 L C 1.932 178.707 176.870 -0.158 0.000 1.103 21 L CA 1.807 56.527 54.840 -0.200 0.000 0.769 21 L CB -1.234 40.819 42.059 -0.009 0.000 0.908 21 L HN 0.264 nan 8.230 nan 0.000 0.438 22 N N -2.354 116.264 118.700 -0.136 0.000 2.290 22 N HA -0.102 4.638 4.740 0.000 0.000 0.179 22 N C 1.473 176.953 175.510 -0.050 0.000 1.016 22 N CA 1.144 54.146 53.050 -0.080 0.000 0.871 22 N CB 0.101 38.538 38.487 -0.083 0.000 0.987 22 N HN 0.258 nan 8.380 nan 0.000 0.431 23 T N 1.488 115.964 114.554 -0.130 0.000 2.668 23 T HA -0.065 4.286 4.350 0.000 0.000 0.262 23 T C 1.749 176.356 174.700 -0.154 0.000 1.045 23 T CA 0.920 62.946 62.100 -0.123 0.000 1.152 23 T CB -0.061 68.726 68.868 -0.134 0.000 0.864 23 T HN 0.050 nan 8.240 nan 0.000 0.419 24 K N 0.710 120.919 120.400 -0.319 0.000 2.113 24 K HA -0.041 4.279 4.320 0.000 0.000 0.208 24 K C 1.980 178.489 176.600 -0.151 0.000 1.047 24 K CA 1.130 57.233 56.287 -0.307 0.000 0.928 24 K CB -0.767 31.379 32.500 -0.590 0.000 0.716 24 K HN 0.375 nan 8.250 nan 0.000 0.446 25 F N 1.260 121.076 119.950 -0.224 0.000 2.113 25 F HA -0.171 4.356 4.527 0.000 0.000 0.297 25 F C 2.198 177.933 175.800 -0.108 0.000 1.103 25 F CA 1.382 59.297 58.000 -0.142 0.000 1.248 25 F CB -0.309 38.618 39.000 -0.122 0.000 0.999 25 F HN 0.018 nan 8.300 nan 0.000 0.475 26 A N 0.252 123.145 122.820 0.121 0.000 1.851 26 A HA -0.242 4.078 4.320 0.000 0.000 0.216 26 A C 2.388 179.929 177.584 -0.071 0.000 1.195 26 A CA 2.706 54.768 52.037 0.041 0.000 0.622 26 A CB -1.593 17.427 19.000 0.034 0.000 0.831 26 A HN 0.528 nan 8.150 nan 0.000 0.444 27 S N 0.653 116.305 115.700 -0.080 0.000 2.368 27 S HA -0.198 4.272 4.470 0.000 0.000 0.226 27 S C 2.130 176.651 174.600 -0.131 0.000 1.044 27 S CA 2.012 60.156 58.200 -0.095 0.000 1.062 27 S CB -1.121 62.026 63.200 -0.088 0.000 0.931 27 S HN 1.171 nan 8.310 nan 0.000 0.440 28 A N 2.620 125.332 122.820 -0.179 0.000 1.940 28 A HA -0.179 4.141 4.320 0.000 0.000 0.219 28 A C 2.252 179.692 177.584 -0.241 0.000 1.176 28 A CA 1.728 53.636 52.037 -0.214 0.000 0.631 28 A CB -1.053 17.780 19.000 -0.278 0.000 0.814 28 A HN 0.671 nan 8.150 nan 0.000 0.446 29 N N 0.194 118.721 118.700 -0.288 0.000 2.080 29 N HA -0.097 4.643 4.740 0.000 0.000 0.189 29 N C 1.814 177.239 175.510 -0.142 0.000 1.036 29 N CA 1.616 54.520 53.050 -0.243 0.000 0.846 29 N CB -0.248 38.107 38.487 -0.221 0.000 1.015 29 N HN 0.507 nan 8.380 nan 0.000 0.423 30 L N 1.092 122.247 121.223 -0.113 0.000 2.012 30 L HA -0.183 4.157 4.340 0.000 0.000 0.210 30 L C 2.698 179.506 176.870 -0.105 0.000 1.073 30 L CA 1.163 55.950 54.840 -0.089 0.000 0.748 30 L CB -0.751 41.264 42.059 -0.074 0.000 0.891 30 L HN 0.252 nan 8.230 nan 0.000 0.431 31 Q N 0.029 119.759 119.800 -0.118 0.000 2.197 31 Q HA -0.238 4.102 4.340 0.000 0.000 0.207 31 Q C 2.205 178.128 176.000 -0.129 0.000 0.984 31 Q CA 2.122 57.847 55.803 -0.130 0.000 0.869 31 Q CB -0.149 28.518 28.738 -0.120 0.000 0.906 31 Q HN 0.579 nan 8.270 nan 0.000 0.426 32 A N -0.420 122.332 122.820 -0.113 0.000 1.975 32 A HA -0.002 4.318 4.320 0.000 0.000 0.215 32 A C 2.154 179.698 177.584 -0.066 0.000 1.170 32 A CA 0.419 52.405 52.037 -0.085 0.000 0.656 32 A CB -0.322 18.623 19.000 -0.091 0.000 0.821 32 A HN 0.336 nan 8.150 nan 0.000 0.449 33 L N -0.679 120.502 121.223 -0.070 0.000 2.156 33 L HA -0.090 4.250 4.340 0.000 0.000 0.208 33 L C 2.994 179.833 176.870 -0.051 0.000 1.095 33 L CA 0.882 55.693 54.840 -0.049 0.000 0.770 33 L CB -0.561 41.471 42.059 -0.045 0.000 0.914 33 L HN 0.390 nan 8.230 nan 0.000 0.439 34 A N 0.118 122.887 122.820 -0.086 0.000 1.858 34 A HA -0.213 4.107 4.320 0.000 0.000 0.216 34 A C 2.429 179.946 177.584 -0.112 0.000 1.190 34 A CA 1.601 53.571 52.037 -0.111 0.000 0.617 34 A CB -0.489 18.409 19.000 -0.171 0.000 0.827 34 A HN 0.188 nan 8.150 nan 0.000 0.443 35 K N -0.583 119.729 120.400 -0.146 0.000 2.032 35 K HA -0.202 4.118 4.320 0.000 0.000 0.218 35 K C 2.045 178.713 176.600 0.114 0.000 1.054 35 K CA 2.424 58.692 56.287 -0.030 0.000 0.941 35 K CB -0.897 31.611 32.500 0.013 0.000 0.720 35 K HN 0.480 nan 8.250 nan 0.000 0.449 36 T N 0.532 115.118 114.554 0.052 0.000 2.788 36 T HA -0.088 4.262 4.350 0.000 0.000 0.268 36 T C 1.870 176.602 174.700 0.053 0.000 1.044 36 T CA 1.905 64.037 62.100 0.054 0.000 1.139 36 T CB -0.346 68.536 68.868 0.024 0.000 0.867 36 T HN 0.398 nan 8.240 nan 0.000 0.454 37 T N 2.511 117.085 114.554 0.033 0.000 2.708 37 T HA 0.057 4.407 4.350 0.000 0.000 0.266 37 T C 2.012 176.746 174.700 0.057 0.000 1.037 37 T CA 0.859 62.978 62.100 0.031 0.000 1.146 37 T CB -0.479 68.394 68.868 0.008 0.000 0.865 37 T HN 0.236 nan 8.240 nan 0.000 0.435 38 L N 0.882 122.153 121.223 0.081 0.000 2.046 38 L HA -0.142 4.199 4.340 0.000 0.000 0.208 38 L C 2.518 179.480 176.870 0.155 0.000 1.077 38 L CA 1.229 56.153 54.840 0.140 0.000 0.747 38 L CB -0.629 41.571 42.059 0.235 0.000 0.896 38 L HN 0.186 nan 8.230 nan 0.000 0.432 39 D N -0.458 120.040 120.400 0.165 0.000 2.084 39 D HA -0.153 4.487 4.640 0.000 0.000 0.194 39 D C 2.401 178.741 176.300 0.067 0.000 0.990 39 D CA 1.376 55.440 54.000 0.108 0.000 0.826 39 D CB -0.216 40.646 40.800 0.103 0.000 0.971 39 D HN 0.075 nan 8.370 nan 0.000 0.453 40 S N -0.028 115.708 115.700 0.060 0.000 2.365 40 S HA -0.177 4.293 4.470 0.000 0.000 0.225 40 S C 2.105 176.735 174.600 0.051 0.000 1.039 40 S CA 1.799 60.025 58.200 0.045 0.000 1.033 40 S CB -0.522 62.701 63.200 0.038 0.000 0.887 40 S HN 0.332 nan 8.310 nan 0.000 0.447 41 T N 1.386 115.976 114.554 0.060 0.000 2.652 41 T HA -0.181 4.169 4.350 0.000 0.000 0.267 41 T C 1.971 176.716 174.700 0.076 0.000 1.039 41 T CA 1.694 63.834 62.100 0.067 0.000 1.153 41 T CB -0.453 68.453 68.868 0.064 0.000 0.863 41 T HN 0.268 nan 8.240 nan 0.000 0.428 42 Q N 1.005 120.848 119.800 0.072 0.000 2.061 42 Q HA -0.013 4.328 4.340 0.000 0.000 0.204 42 Q C 2.379 178.409 176.000 0.051 0.000 0.984 42 Q CA 1.859 57.700 55.803 0.063 0.000 0.846 42 Q CB -0.792 27.972 28.738 0.043 0.000 0.902 42 Q HN 0.540 nan 8.270 nan 0.000 0.421 43 A N 0.289 123.132 122.820 0.038 0.000 1.883 43 A HA -0.232 4.089 4.320 0.000 0.000 0.217 43 A C 2.097 179.697 177.584 0.027 0.000 1.186 43 A CA 1.787 53.839 52.037 0.024 0.000 0.624 43 A CB -0.525 18.486 19.000 0.018 0.000 0.822 43 A HN 0.370 nan 8.150 nan 0.000 0.444 44 R N -0.840 119.685 120.500 0.042 0.000 2.115 44 R HA -0.016 4.324 4.340 0.000 0.000 0.230 44 R C 2.430 178.765 176.300 0.058 0.000 1.111 44 R CA 1.024 57.148 56.100 0.041 0.000 0.976 44 R CB -0.366 29.966 30.300 0.055 0.000 0.870 44 R HN 0.531 nan 8.270 nan 0.000 0.445 45 A N 0.222 123.119 122.820 0.128 0.000 1.930 45 A HA -0.107 4.213 4.320 0.000 0.000 0.217 45 A C 2.085 179.732 177.584 0.105 0.000 1.175 45 A CA 1.620 53.806 52.037 0.249 0.000 0.627 45 A CB -0.548 18.632 19.000 0.300 0.000 0.815 45 A HN 0.217 nan 8.150 nan 0.000 0.443 46 T N 0.077 114.666 114.554 0.057 0.000 2.777 46 T HA -0.131 4.219 4.350 0.000 0.000 0.266 46 T C 2.103 176.783 174.700 -0.033 0.000 1.040 46 T CA 1.539 63.648 62.100 0.016 0.000 1.141 46 T CB -0.210 68.664 68.868 0.010 0.000 0.868 46 T HN 0.453 nan 8.240 nan 0.000 0.444 47 Q N 0.973 120.748 119.800 -0.042 0.000 2.046 47 Q HA -0.036 4.304 4.340 0.000 0.000 0.200 47 Q C 2.630 178.554 176.000 -0.128 0.000 0.975 47 Q CA 1.458 57.221 55.803 -0.068 0.000 0.836 47 Q CB -1.370 27.338 28.738 -0.050 0.000 0.896 47 Q HN 0.457 nan 8.270 nan 0.000 0.428 48 T N 2.197 116.636 114.554 -0.192 0.000 2.788 48 T HA -0.126 4.224 4.350 0.000 0.000 0.268 48 T C 1.885 176.349 174.700 -0.393 0.000 1.044 48 T CA 1.042 62.930 62.100 -0.355 0.000 1.139 48 T CB -0.301 68.198 68.868 -0.615 0.000 0.867 48 T HN 0.097 nan 8.240 nan 0.000 0.454 49 L N 2.189 123.230 121.223 -0.303 0.000 1.994 49 L HA -0.096 4.244 4.340 0.000 0.000 0.208 49 L C 2.433 179.233 176.870 -0.117 0.000 1.071 49 L CA 1.947 56.686 54.840 -0.169 0.000 0.745 49 L CB -0.671 41.373 42.059 -0.024 0.000 0.892 49 L HN 0.300 nan 8.230 nan 0.000 0.431 50 K N -0.406 119.939 120.400 -0.093 0.000 2.009 50 K HA -0.293 4.027 4.320 0.000 0.000 0.210 50 K C 2.264 178.803 176.600 -0.101 0.000 1.049 50 K CA 2.073 58.314 56.287 -0.076 0.000 0.929 50 K CB -0.782 31.682 32.500 -0.060 0.000 0.714 50 K HN 0.273 nan 8.250 nan 0.000 0.440 51 K N 0.979 121.304 120.400 -0.126 0.000 2.089 51 K HA -0.173 4.147 4.320 0.000 0.000 0.210 51 K C 2.201 178.685 176.600 -0.193 0.000 1.048 51 K CA 1.812 58.010 56.287 -0.148 0.000 0.926 51 K CB -0.193 32.213 32.500 -0.156 0.000 0.714 51 K HN 0.273 nan 8.250 nan 0.000 0.448 52 L N 0.591 121.688 121.223 -0.211 0.000 2.005 52 L HA -0.219 4.121 4.340 0.000 0.000 0.207 52 L C 2.661 179.435 176.870 -0.161 0.000 1.072 52 L CA 1.442 56.141 54.840 -0.235 0.000 0.744 52 L CB -0.486 41.476 42.059 -0.162 0.000 0.895 52 L HN 0.287 nan 8.230 nan 0.000 0.433 53 Q N -0.567 119.174 119.800 -0.100 0.000 2.152 53 Q HA -0.198 4.142 4.340 0.000 0.000 0.206 53 Q C 2.388 178.346 176.000 -0.069 0.000 0.985 53 Q CA 1.822 57.589 55.803 -0.060 0.000 0.863 53 Q CB -0.183 28.530 28.738 -0.041 0.000 0.904 53 Q HN 0.433 nan 8.270 nan 0.000 0.422 54 S N 0.652 116.297 115.700 -0.091 0.000 2.345 54 S HA -0.079 4.391 4.470 0.000 0.000 0.219 54 S C 1.970 176.511 174.600 -0.099 0.000 1.031 54 S CA 0.797 58.947 58.200 -0.083 0.000 0.984 54 S CB -0.174 62.975 63.200 -0.085 0.000 0.874 54 S HN 0.267 nan 8.310 nan 0.000 0.451 55 I N 1.716 122.189 120.570 -0.161 0.000 2.151 55 I HA -0.239 3.931 4.170 0.000 0.000 0.243 55 I C 2.064 178.109 176.117 -0.121 0.000 1.080 55 I CA 1.316 62.497 61.300 -0.199 0.000 1.339 55 I CB -0.460 37.276 38.000 -0.439 0.000 1.039 55 I HN 0.265 nan 8.210 nan 0.000 0.409 56 I N 0.359 120.869 120.570 -0.100 0.000 2.208 56 I HA -0.310 3.860 4.170 0.000 0.000 0.245 56 I C 2.147 178.257 176.117 -0.011 0.000 1.097 56 I CA 1.375 62.666 61.300 -0.015 0.000 1.363 56 I CB -0.600 37.404 38.000 0.007 0.000 1.051 56 I HN 0.274 nan 8.210 nan 0.000 0.413 57 D N 1.192 121.575 120.400 -0.027 0.000 2.087 57 D HA -0.153 4.487 4.640 0.000 0.000 0.192 57 D C 2.154 178.445 176.300 -0.016 0.000 0.993 57 D CA 1.754 55.743 54.000 -0.019 0.000 0.828 57 D CB -0.692 40.092 40.800 -0.026 0.000 0.968 57 D HN 0.370 nan 8.370 nan 0.000 0.448 58 G N -0.297 108.487 108.800 -0.026 0.000 2.527 58 G HA2 0.120 4.080 3.960 0.000 0.000 0.219 58 G HA3 0.120 4.080 3.960 0.000 0.000 0.219 58 G C 0.774 175.670 174.900 -0.006 0.000 1.117 58 G CA 1.013 46.102 45.100 -0.019 0.000 0.759 58 G HN 0.634 nan 8.290 nan 0.000 0.556 59 G N -1.900 106.901 108.800 0.002 0.000 2.879 59 G HA2 0.307 4.267 3.960 0.000 0.000 0.686 59 G HA3 0.307 4.267 3.960 0.000 0.000 0.686 59 G C -0.534 174.386 174.900 0.033 0.000 1.115 59 G CA -0.195 44.915 45.100 0.017 0.000 0.770 59 G HN 1.562 nan 8.290 nan 0.000 0.601 60 V N -1.151 118.795 119.914 0.052 0.000 3.232 60 V HA 0.860 4.980 4.120 0.000 0.000 0.303 60 V C 0.272 176.400 176.094 0.057 0.000 1.311 60 V CA -0.583 61.761 62.300 0.074 0.000 1.061 60 V CB 1.796 33.709 31.823 0.150 0.000 1.085 60 V HN 1.376 nan 8.190 nan 0.000 0.447 61 D N 0.216 120.645 120.400 0.047 0.000 2.378 61 D HA 0.140 4.780 4.640 0.000 0.000 0.238 61 D C -1.995 174.319 176.300 0.022 0.000 1.180 61 D CA -0.905 53.111 54.000 0.026 0.000 0.895 61 D CB 1.139 41.948 40.800 0.015 0.000 1.192 61 D HN 0.327 nan 8.370 nan 0.000 0.438 62 P HA -0.187 nan 4.420 nan 0.000 0.216 62 P C 1.572 178.870 177.300 -0.004 0.000 1.150 62 P CA 1.671 64.776 63.100 0.009 0.000 0.843 62 P CB 0.041 31.744 31.700 0.004 0.000 0.787 63 R N -0.303 120.187 120.500 -0.016 0.000 2.070 63 R HA -0.088 4.252 4.340 0.000 0.000 0.232 63 R C 2.257 178.512 176.300 -0.075 0.000 1.138 63 R CA 2.403 58.480 56.100 -0.039 0.000 0.936 63 R CB -1.133 29.143 30.300 -0.039 0.000 0.839 63 R HN -0.003 nan 8.270 nan 0.000 0.429 64 S N 0.522 116.172 115.700 -0.083 0.000 2.382 64 S HA -0.140 4.330 4.470 0.000 0.000 0.228 64 S C 1.689 176.232 174.600 -0.095 0.000 1.027 64 S CA 1.391 59.478 58.200 -0.188 0.000 0.991 64 S CB -0.275 62.877 63.200 -0.081 0.000 0.823 64 S HN 0.383 nan 8.310 nan 0.000 0.469 65 K N 0.885 121.311 120.400 0.044 0.000 2.009 65 K HA -0.145 4.175 4.320 0.000 0.000 0.210 65 K C 2.111 178.752 176.600 0.067 0.000 1.049 65 K CA 1.280 57.630 56.287 0.105 0.000 0.929 65 K CB -0.341 32.200 32.500 0.068 0.000 0.714 65 K HN 0.183 nan 8.250 nan 0.000 0.440 66 L N 1.113 122.343 121.223 0.012 0.000 1.990 66 L HA -0.215 4.126 4.340 0.000 0.000 0.213 66 L C 2.375 179.241 176.870 -0.007 0.000 1.072 66 L CA 2.310 57.152 54.840 0.003 0.000 0.755 66 L CB -0.841 41.209 42.059 -0.014 0.000 0.889 66 L HN 0.329 nan 8.230 nan 0.000 0.432 67 A N -1.749 121.023 122.820 -0.079 0.000 1.877 67 A HA -0.262 4.058 4.320 0.000 0.000 0.216 67 A C 2.236 179.809 177.584 -0.017 0.000 1.186 67 A CA 1.902 53.875 52.037 -0.108 0.000 0.620 67 A CB -1.206 17.644 19.000 -0.249 0.000 0.822 67 A HN 0.599 nan 8.150 nan 0.000 0.443 68 Y N -0.767 119.544 120.300 0.019 0.000 2.403 68 Y HA -0.164 4.386 4.550 0.000 0.000 0.291 68 Y C 2.764 178.678 175.900 0.024 0.000 1.143 68 Y CA 0.998 59.109 58.100 0.018 0.000 1.257 68 Y CB -0.073 38.390 38.460 0.005 0.000 0.984 68 Y HN 0.248 nan 8.280 nan 0.000 0.550 69 R N -0.793 119.807 120.500 0.167 0.000 2.093 69 R HA -0.082 4.258 4.340 0.000 0.000 0.224 69 R C 2.412 178.768 176.300 0.093 0.000 1.101 69 R CA 1.182 57.346 56.100 0.107 0.000 0.979 69 R CB -0.196 30.148 30.300 0.072 0.000 0.877 69 R HN 0.090 nan 8.270 nan 0.000 0.441 70 S N 0.041 115.790 115.700 0.082 0.000 2.383 70 S HA -0.146 4.324 4.470 0.000 0.000 0.227 70 S C 2.007 176.669 174.600 0.104 0.000 1.026 70 S CA 0.895 59.136 58.200 0.068 0.000 0.981 70 S CB -0.146 63.079 63.200 0.042 0.000 0.818 70 S HN 0.428 nan 8.310 nan 0.000 0.472 71 c N 0.805 119.497 118.600 0.154 0.000 2.446 71 c HA 0.009 4.579 4.570 0.000 0.000 0.277 71 c C 2.628 176.886 174.090 0.281 0.000 1.275 71 c CA 0.354 56.828 56.329 0.242 0.000 1.727 71 c CB -1.210 41.472 42.510 0.287 0.000 2.010 71 c HN 0.394 nan 8.230 nan 0.000 0.486 72 V N 1.271 121.297 119.914 0.186 0.000 2.287 72 V HA -0.232 3.889 4.120 0.000 0.000 0.248 72 V C 2.103 178.282 176.094 0.141 0.000 1.053 72 V CA 2.299 64.687 62.300 0.147 0.000 1.027 72 V CB -0.637 31.238 31.823 0.085 0.000 0.646 72 V HN 0.557 nan 8.190 nan 0.000 0.447 73 D N -0.679 119.784 120.400 0.104 0.000 2.219 73 D HA -0.125 4.515 4.640 0.000 0.000 0.205 73 D C 2.162 178.497 176.300 0.059 0.000 0.970 73 D CA 0.798 54.841 54.000 0.071 0.000 0.851 73 D CB -0.041 40.789 40.800 0.049 0.000 0.943 73 D HN 0.461 nan 8.370 nan 0.000 0.488 74 E N 0.222 120.463 120.200 0.069 0.000 2.072 74 E HA -0.119 4.231 4.350 0.000 0.000 0.190 74 E C 2.029 178.576 176.600 -0.088 0.000 0.982 74 E CA 0.586 56.975 56.400 -0.019 0.000 0.803 74 E CB -0.368 29.306 29.700 -0.044 0.000 0.755 74 E HN 0.472 nan 8.360 nan 0.000 0.453 75 Y N 1.351 121.665 120.300 0.022 0.000 2.314 75 Y HA -0.071 4.480 4.550 0.000 0.000 0.293 75 Y C 2.304 178.213 175.900 0.014 0.000 1.129 75 Y CA 1.031 59.142 58.100 0.018 0.000 1.201 75 Y CB 0.127 38.597 38.460 0.018 0.000 0.999 75 Y HN 0.089 nan 8.280 nan 0.000 0.541 76 E N -0.923 119.360 120.200 0.138 0.000 2.072 76 E HA -0.189 4.161 4.350 0.000 0.000 0.191 76 E C 2.342 178.969 176.600 0.044 0.000 0.985 76 E CA 1.276 57.725 56.400 0.082 0.000 0.801 76 E CB -0.197 29.541 29.700 0.063 0.000 0.750 76 E HN 0.184 nan 8.360 nan 0.000 0.452 77 S N -0.041 115.673 115.700 0.023 0.000 2.402 77 S HA -0.082 4.388 4.470 0.000 0.000 0.229 77 S C 1.945 176.534 174.600 -0.018 0.000 1.021 77 S CA 0.987 59.188 58.200 0.000 0.000 0.974 77 S CB -0.047 63.147 63.200 -0.011 0.000 0.800 77 S HN 0.317 nan 8.310 nan 0.000 0.484 78 A N 1.440 124.231 122.820 -0.048 0.000 1.898 78 A HA 0.160 4.480 4.320 0.000 0.000 0.214 78 A C 2.061 179.640 177.584 -0.008 0.000 1.183 78 A CA 1.073 53.066 52.037 -0.074 0.000 0.622 78 A CB -0.669 18.202 19.000 -0.214 0.000 0.824 78 A HN 0.595 nan 8.150 nan 0.000 0.444 79 I N -0.063 120.525 120.570 0.030 0.000 2.286 79 I HA -0.219 3.951 4.170 0.000 0.000 0.248 79 I C 2.659 178.798 176.117 0.036 0.000 1.115 79 I CA 1.123 62.452 61.300 0.049 0.000 1.392 79 I CB -0.644 37.395 38.000 0.065 0.000 1.065 79 I HN 0.407 nan 8.210 nan 0.000 0.418 80 G N 0.931 109.749 108.800 0.030 0.000 2.433 80 G HA2 -0.248 3.713 3.960 0.000 0.000 0.216 80 G HA3 -0.248 3.713 3.960 0.000 0.000 0.216 80 G C 1.468 176.392 174.900 0.041 0.000 1.186 80 G CA 0.621 45.739 45.100 0.030 0.000 0.779 80 G HN 0.291 nan 8.290 nan 0.000 0.543 81 N N 0.441 119.160 118.700 0.033 0.000 2.149 81 N HA -0.035 4.705 4.740 0.000 0.000 0.188 81 N C 2.307 177.853 175.510 0.059 0.000 1.019 81 N CA 0.717 53.789 53.050 0.037 0.000 0.857 81 N CB -0.215 38.276 38.487 0.007 0.000 0.997 81 N HN 0.293 nan 8.380 nan 0.000 0.426 82 L N 0.902 122.160 121.223 0.058 0.000 2.093 82 L HA -0.083 4.257 4.340 0.000 0.000 0.208 82 L C 2.493 179.449 176.870 0.142 0.000 1.085 82 L CA 0.942 55.834 54.840 0.087 0.000 0.755 82 L CB -0.293 41.811 42.059 0.076 0.000 0.904 82 L HN 0.146 nan 8.230 nan 0.000 0.435 83 E N 0.738 121.002 120.200 0.107 0.000 2.046 83 E HA -0.204 4.146 4.350 0.000 0.000 0.190 83 E C 1.898 178.593 176.600 0.158 0.000 0.982 83 E CA 1.182 57.645 56.400 0.104 0.000 0.800 83 E CB 0.144 29.861 29.700 0.028 0.000 0.756 83 E HN 0.494 nan 8.360 nan 0.000 0.449 84 E N 0.328 120.610 120.200 0.136 0.000 2.058 84 E HA -0.197 4.153 4.350 0.000 0.000 0.194 84 E C 2.045 178.824 176.600 0.298 0.000 0.997 84 E CA 1.170 57.678 56.400 0.179 0.000 0.801 84 E CB -0.184 29.622 29.700 0.177 0.000 0.746 84 E HN 0.292 nan 8.360 nan 0.000 0.450 85 A N 0.633 123.599 122.820 0.243 0.000 1.986 85 A HA -0.215 4.105 4.320 0.000 0.000 0.220 85 A C 1.947 179.646 177.584 0.192 0.000 1.171 85 A CA 1.178 53.336 52.037 0.202 0.000 0.640 85 A CB -0.749 18.309 19.000 0.097 0.000 0.811 85 A HN 0.335 nan 8.150 nan 0.000 0.451 86 F N 0.525 120.517 119.950 0.070 0.000 2.186 86 F HA -0.111 4.416 4.527 0.000 0.000 0.299 86 F C 2.298 178.110 175.800 0.020 0.000 1.090 86 F CA 1.873 59.894 58.000 0.036 0.000 1.307 86 F CB -0.012 39.000 39.000 0.019 0.000 1.019 86 F HN 0.350 nan 8.300 nan 0.000 0.489 87 E N -1.083 119.267 120.200 0.249 0.000 2.106 87 E HA -0.217 4.133 4.350 0.000 0.000 0.192 87 E C 1.975 178.538 176.600 -0.062 0.000 0.984 87 E CA 1.193 57.636 56.400 0.071 0.000 0.806 87 E CB -0.359 29.317 29.700 -0.039 0.000 0.750 87 E HN 0.566 nan 8.360 nan 0.000 0.458 88 H N 0.284 119.371 119.070 0.029 0.000 2.395 88 H HA -0.073 4.483 4.556 0.000 0.000 0.299 88 H C 2.348 177.651 175.328 -0.043 0.000 1.070 88 H CA 0.935 56.980 56.048 -0.005 0.000 1.356 88 H CB -0.055 29.703 29.762 -0.006 0.000 1.401 88 H HN 0.119 nan 8.280 nan 0.000 0.524 89 L N 1.271 122.506 121.223 0.020 0.000 2.079 89 L HA -0.103 4.237 4.340 0.000 0.000 0.210 89 L C 2.500 179.308 176.870 -0.103 0.000 1.081 89 L CA 1.811 56.590 54.840 -0.102 0.000 0.752 89 L CB -0.680 41.205 42.059 -0.289 0.000 0.896 89 L HN 0.139 nan 8.230 nan 0.000 0.433 90 A N -0.802 121.968 122.820 -0.082 0.000 1.898 90 A HA -0.153 4.167 4.320 0.000 0.000 0.216 90 A C 2.308 179.878 177.584 -0.024 0.000 1.181 90 A CA 1.658 53.672 52.037 -0.038 0.000 0.620 90 A CB -1.039 17.981 19.000 0.035 0.000 0.819 90 A HN 0.646 nan 8.150 nan 0.000 0.442 91 S N -1.447 114.237 115.700 -0.027 0.000 2.607 91 S HA 0.352 4.822 4.470 0.000 0.000 0.224 91 S C 1.346 175.943 174.600 -0.004 0.000 0.969 91 S CA 0.913 59.101 58.200 -0.020 0.000 0.927 91 S CB -0.528 62.648 63.200 -0.040 0.000 0.772 91 S HN 1.919 nan 8.310 nan 0.000 0.533 92 G N 1.705 110.500 108.800 -0.009 0.000 2.160 92 G HA2 -0.277 3.683 3.960 0.000 0.000 0.251 92 G HA3 -0.277 3.683 3.960 0.000 0.000 0.251 92 G C -0.136 174.772 174.900 0.013 0.000 1.008 92 G CA 0.199 45.294 45.100 -0.008 0.000 0.724 92 G HN 0.646 nan 8.290 nan 0.000 0.514 93 D N 0.829 121.257 120.400 0.047 0.000 2.741 93 D HA 0.467 5.107 4.640 0.000 0.000 0.233 93 D C 1.254 177.591 176.300 0.061 0.000 1.160 93 D CA 0.377 54.427 54.000 0.083 0.000 1.003 93 D CB -0.538 40.375 40.800 0.188 0.000 1.064 93 D HN 0.508 nan 8.370 nan 0.000 0.503 94 G N 1.819 110.628 108.800 0.014 0.000 2.343 94 G HA2 0.383 4.343 3.960 0.000 0.000 0.254 94 G HA3 0.383 4.343 3.960 0.000 0.000 0.254 94 G C 0.526 175.413 174.900 -0.022 0.000 1.277 94 G CA -0.006 45.087 45.100 -0.013 0.000 0.909 94 G HN 0.574 nan 8.290 nan 0.000 0.502 95 M N 1.191 120.761 119.600 -0.051 0.000 2.622 95 M HA -0.136 4.344 4.480 0.000 0.000 0.231 95 M C 1.783 178.005 176.300 -0.129 0.000 0.607 95 M CA 1.207 56.468 55.300 -0.064 0.000 0.809 95 M CB -0.963 31.614 32.600 -0.039 0.000 2.862 95 M HN 0.730 nan 8.290 nan 0.000 0.466 96 G N 1.511 110.195 108.800 -0.192 0.000 2.402 96 G HA2 -0.169 3.791 3.960 0.000 0.000 0.216 96 G HA3 -0.169 3.791 3.960 0.000 0.000 0.216 96 G C 1.176 175.734 174.900 -0.570 0.000 1.162 96 G CA 1.132 45.928 45.100 -0.507 0.000 0.777 96 G HN 0.591 nan 8.290 nan 0.000 0.539 97 M N 0.710 120.136 119.600 -0.291 0.000 2.080 97 M HA -0.124 4.357 4.480 0.000 0.000 0.260 97 M C 2.368 178.604 176.300 -0.106 0.000 1.068 97 M CA 1.960 57.192 55.300 -0.114 0.000 1.109 97 M CB -0.383 32.212 32.600 -0.009 0.000 1.342 97 M HN 0.281 nan 8.290 nan 0.000 0.405 98 N N 0.752 119.395 118.700 -0.096 0.000 2.069 98 N HA -0.246 4.495 4.740 0.000 0.000 0.191 98 N C 1.849 177.311 175.510 -0.079 0.000 1.031 98 N CA 2.117 55.124 53.050 -0.071 0.000 0.852 98 N CB -0.428 38.023 38.487 -0.059 0.000 1.018 98 N HN 0.538 nan 8.380 nan 0.000 0.423 99 M N 0.524 120.058 119.600 -0.110 0.000 2.073 99 M HA -0.217 4.263 4.480 0.000 0.000 0.258 99 M C 1.810 178.056 176.300 -0.089 0.000 1.070 99 M CA 1.790 57.030 55.300 -0.101 0.000 1.103 99 M CB -0.083 32.439 32.600 -0.131 0.000 1.321 99 M HN -0.079 nan 8.290 nan 0.000 0.405 100 K N -0.218 120.112 120.400 -0.116 0.000 2.063 100 K HA -0.085 4.235 4.320 0.000 0.000 0.208 100 K C 1.654 178.235 176.600 -0.031 0.000 1.048 100 K CA 1.310 57.561 56.287 -0.060 0.000 0.928 100 K CB -0.819 31.660 32.500 -0.035 0.000 0.713 100 K HN 0.301 nan 8.250 nan 0.000 0.442 101 V N 0.389 120.283 119.914 -0.034 0.000 2.358 101 V HA -0.246 3.874 4.120 0.000 0.000 0.246 101 V C 1.994 178.070 176.094 -0.031 0.000 1.047 101 V CA 1.914 64.201 62.300 -0.022 0.000 1.035 101 V CB -0.492 31.318 31.823 -0.022 0.000 0.658 101 V HN 0.259 nan 8.190 nan 0.000 0.452 102 S N 0.600 116.277 115.700 -0.038 0.000 2.365 102 S HA -0.278 4.192 4.470 0.000 0.000 0.221 102 S C 2.299 176.875 174.600 -0.039 0.000 1.037 102 S CA 1.694 59.872 58.200 -0.037 0.000 1.060 102 S CB -0.848 62.329 63.200 -0.038 0.000 0.974 102 S HN 0.666 nan 8.310 nan 0.000 0.427 103 A N 2.023 124.819 122.820 -0.040 0.000 1.909 103 A HA -0.220 4.100 4.320 0.000 0.000 0.221 103 A C 2.412 179.965 177.584 -0.052 0.000 1.223 103 A CA 2.594 54.607 52.037 -0.040 0.000 0.658 103 A CB -1.527 17.453 19.000 -0.033 0.000 0.831 103 A HN 0.632 nan 8.150 nan 0.000 0.462 104 A N -0.658 122.132 122.820 -0.049 0.000 1.883 104 A HA -0.140 4.180 4.320 0.000 0.000 0.217 104 A C 2.269 179.796 177.584 -0.095 0.000 1.186 104 A CA 1.728 53.723 52.037 -0.071 0.000 0.624 104 A CB -0.748 18.226 19.000 -0.042 0.000 0.822 104 A HN 0.779 nan 8.150 nan 0.000 0.444 105 L N -0.573 120.612 121.223 -0.065 0.000 2.043 105 L HA -0.252 4.088 4.340 0.000 0.000 0.212 105 L C 1.822 178.651 176.870 -0.068 0.000 1.075 105 L CA 2.377 57.181 54.840 -0.059 0.000 0.752 105 L CB -0.555 41.482 42.059 -0.037 0.000 0.891 105 L HN 0.354 nan 8.230 nan 0.000 0.432 106 D N -0.107 120.256 120.400 -0.062 0.000 2.178 106 D HA -0.137 4.503 4.640 0.000 0.000 0.201 106 D C 2.002 178.256 176.300 -0.078 0.000 0.980 106 D CA 1.316 55.282 54.000 -0.056 0.000 0.842 106 D CB -0.277 40.497 40.800 -0.044 0.000 0.948 106 D HN 0.559 nan 8.370 nan 0.000 0.472 107 G N 0.829 109.559 108.800 -0.117 0.000 2.404 107 G HA2 -0.168 3.792 3.960 0.000 0.000 0.215 107 G HA3 -0.168 3.792 3.960 0.000 0.000 0.215 107 G C 1.741 176.503 174.900 -0.229 0.000 1.174 107 G CA 1.199 46.197 45.100 -0.170 0.000 0.780 107 G HN 0.384 nan 8.290 nan 0.000 0.537 108 A N 0.956 123.616 122.820 -0.267 0.000 1.877 108 A HA -0.099 4.221 4.320 0.000 0.000 0.216 108 A C 2.076 179.625 177.584 -0.058 0.000 1.186 108 A CA 2.300 54.210 52.037 -0.212 0.000 0.620 108 A CB -0.666 18.255 19.000 -0.132 0.000 0.822 108 A HN 0.380 nan 8.150 nan 0.000 0.443 109 D N -1.086 119.285 120.400 -0.048 0.000 2.097 109 D HA -0.110 4.530 4.640 0.000 0.000 0.195 109 D C 1.954 178.249 176.300 -0.008 0.000 0.989 109 D CA 1.958 55.948 54.000 -0.016 0.000 0.827 109 D CB -0.195 40.593 40.800 -0.020 0.000 0.966 109 D HN 0.360 nan 8.370 nan 0.000 0.456 110 T N -0.784 113.757 114.554 -0.022 0.000 2.788 110 T HA -0.183 4.168 4.350 0.000 0.000 0.268 110 T C 2.154 176.864 174.700 0.017 0.000 1.044 110 T CA 1.198 63.294 62.100 -0.008 0.000 1.139 110 T CB -0.725 68.133 68.868 -0.017 0.000 0.867 110 T HN 0.380 nan 8.240 nan 0.000 0.454 111 c N 1.054 119.673 118.600 0.032 0.000 2.442 111 c HA 0.042 4.612 4.570 0.000 0.000 0.279 111 c C 2.558 176.705 174.090 0.095 0.000 1.237 111 c CA 0.385 56.779 56.329 0.109 0.000 1.722 111 c CB -1.500 41.158 42.510 0.247 0.000 2.056 111 c HN 0.572 nan 8.230 nan 0.000 0.469 112 L N 0.656 121.932 121.223 0.088 0.000 2.054 112 L HA -0.282 4.059 4.340 0.000 0.000 0.220 112 L C 2.279 179.172 176.870 0.038 0.000 1.081 112 L CA 2.707 57.587 54.840 0.067 0.000 0.780 112 L CB -0.614 41.475 42.059 0.050 0.000 0.893 112 L HN 0.510 nan 8.230 nan 0.000 0.438 113 D N -1.167 119.247 120.400 0.024 0.000 2.194 113 D HA -0.169 4.471 4.640 0.000 0.000 0.204 113 D C 1.663 177.963 176.300 -0.000 0.000 0.964 113 D CA 0.775 54.780 54.000 0.008 0.000 0.846 113 D CB 0.149 40.951 40.800 0.003 0.000 0.962 113 D HN 0.278 nan 8.370 nan 0.000 0.490 114 D N -0.592 119.812 120.400 0.006 0.000 2.264 114 D HA -0.064 4.576 4.640 0.000 0.000 0.208 114 D C 1.539 177.811 176.300 -0.046 0.000 0.966 114 D CA 0.451 54.444 54.000 -0.012 0.000 0.864 114 D CB 0.595 41.399 40.800 0.007 0.000 0.933 114 D HN 0.160 nan 8.370 nan 0.000 0.499 115 V N 0.548 120.446 119.914 -0.028 0.000 3.562 115 V HA -0.053 4.067 4.120 0.000 0.000 0.270 115 V C 2.053 178.127 176.094 -0.034 0.000 1.418 115 V CA 0.255 62.517 62.300 -0.064 0.000 1.033 115 V CB 0.457 32.271 31.823 -0.015 0.000 0.820 115 V HN 0.133 nan 8.190 nan 0.000 0.441 116 K N 0.606 121.003 120.400 -0.005 0.000 2.280 116 K HA -0.200 4.120 4.320 0.000 0.000 0.202 116 K C 1.919 178.512 176.600 -0.012 0.000 1.047 116 K CA 1.604 57.892 56.287 0.002 0.000 0.942 116 K CB -0.152 32.354 32.500 0.009 0.000 0.739 116 K HN 0.217 nan 8.250 nan 0.000 0.457 117 R N 1.271 121.756 120.500 -0.026 0.000 2.275 117 R HA 0.235 4.575 4.340 0.000 0.000 0.199 117 R C 0.260 176.535 176.300 -0.041 0.000 0.989 117 R CA 0.122 56.204 56.100 -0.029 0.000 1.016 117 R CB -0.267 30.015 30.300 -0.030 0.000 0.918 117 R HN 0.192 nan 8.270 nan 0.000 0.473 118 L N 1.007 122.193 121.223 -0.061 0.000 2.467 118 L HA 0.095 4.435 4.340 0.000 0.000 0.270 118 L C 1.646 178.495 176.870 -0.035 0.000 1.205 118 L CA -0.306 54.489 54.840 -0.074 0.000 0.828 118 L CB 0.469 42.445 42.059 -0.138 0.000 1.101 118 L HN 0.111 nan 8.230 nan 0.000 0.479 119 R N 1.341 121.825 120.500 -0.027 0.000 2.147 119 R HA -0.107 4.233 4.340 0.000 0.000 0.225 119 R C 0.520 176.823 176.300 0.004 0.000 1.120 119 R CA 1.751 57.845 56.100 -0.009 0.000 0.891 119 R CB -0.231 30.066 30.300 -0.005 0.000 0.822 119 R HN 0.596 nan 8.270 nan 0.000 0.433 120 S N 0.584 116.293 115.700 0.016 0.000 2.328 120 S HA 0.340 4.810 4.470 0.000 0.000 0.204 120 S C -0.870 173.768 174.600 0.064 0.000 1.475 120 S CA -0.792 57.428 58.200 0.033 0.000 1.148 120 S CB 0.883 64.103 63.200 0.032 0.000 1.077 120 S HN 0.221 nan 8.310 nan 0.000 0.479 121 V N 1.570 121.523 119.914 0.065 0.000 3.376 121 V HA 0.155 4.276 4.120 0.000 0.000 0.303 121 V C 0.892 177.070 176.094 0.140 0.000 1.100 121 V CA -0.712 61.664 62.300 0.127 0.000 1.126 121 V CB 0.502 32.378 31.823 0.087 0.000 1.085 121 V HN 0.627 nan 8.190 nan 0.000 0.480 122 D N 0.669 121.185 120.400 0.195 0.000 2.325 122 D HA 0.116 4.756 4.640 0.000 0.000 0.251 122 D C 1.051 177.384 176.300 0.055 0.000 1.196 122 D CA 0.028 54.077 54.000 0.082 0.000 0.866 122 D CB 1.527 42.326 40.800 -0.002 0.000 1.101 122 D HN 0.567 nan 8.370 nan 0.000 0.476 123 S N 2.717 118.435 115.700 0.030 0.000 2.369 123 S HA -0.253 4.217 4.470 0.000 0.000 0.225 123 S C 1.993 176.601 174.600 0.014 0.000 1.043 123 S CA 1.485 59.699 58.200 0.022 0.000 1.074 123 S CB -0.451 62.756 63.200 0.012 0.000 0.962 123 S HN 0.686 nan 8.310 nan 0.000 0.433 124 S N 0.883 116.580 115.700 -0.005 0.000 2.380 124 S HA -0.195 4.275 4.470 0.000 0.000 0.229 124 S C 1.927 176.513 174.600 -0.024 0.000 1.050 124 S CA 1.926 60.112 58.200 -0.022 0.000 1.100 124 S CB -0.738 62.434 63.200 -0.048 0.000 0.984 124 S HN 0.322 nan 8.310 nan 0.000 0.434 125 V N 1.299 121.196 119.914 -0.029 0.000 2.287 125 V HA -0.160 3.960 4.120 0.000 0.000 0.248 125 V C 2.502 178.620 176.094 0.041 0.000 1.053 125 V CA 1.986 64.271 62.300 -0.024 0.000 1.027 125 V CB -0.881 30.955 31.823 0.022 0.000 0.646 125 V HN 0.468 nan 8.190 nan 0.000 0.447 126 V N 1.098 121.047 119.914 0.058 0.000 2.261 126 V HA -0.260 3.861 4.120 0.000 0.000 0.246 126 V C 2.352 178.479 176.094 0.055 0.000 1.047 126 V CA 2.358 64.697 62.300 0.064 0.000 1.015 126 V CB -0.877 30.978 31.823 0.053 0.000 0.642 126 V HN 0.634 nan 8.190 nan 0.000 0.446 127 N N 0.666 119.388 118.700 0.038 0.000 2.106 127 N HA -0.139 4.601 4.740 0.000 0.000 0.188 127 N C 1.645 177.181 175.510 0.044 0.000 1.029 127 N CA 1.460 54.530 53.050 0.033 0.000 0.848 127 N CB -0.786 37.713 38.487 0.020 0.000 1.007 127 N HN 0.496 nan 8.380 nan 0.000 0.423 128 N N 1.087 119.811 118.700 0.040 0.000 2.149 128 N HA -0.046 4.694 4.740 0.000 0.000 0.188 128 N C 1.603 177.186 175.510 0.121 0.000 1.019 128 N CA 0.804 53.889 53.050 0.058 0.000 0.857 128 N CB -0.203 38.295 38.487 0.019 0.000 0.997 128 N HN 0.173 nan 8.380 nan 0.000 0.426 129 S N 0.992 116.781 115.700 0.148 0.000 2.383 129 S HA -0.017 4.453 4.470 0.000 0.000 0.227 129 S C 1.800 176.466 174.600 0.110 0.000 1.026 129 S CA 0.945 59.265 58.200 0.201 0.000 0.981 129 S CB 0.101 63.425 63.200 0.207 0.000 0.818 129 S HN 0.383 nan 8.310 nan 0.000 0.472 130 K N 0.533 120.979 120.400 0.077 0.000 2.137 130 K HA 0.048 4.368 4.320 0.000 0.000 0.202 130 K C 2.187 178.814 176.600 0.044 0.000 1.052 130 K CA 1.194 57.511 56.287 0.050 0.000 0.961 130 K CB -0.425 32.099 32.500 0.039 0.000 0.741 130 K HN 0.264 nan 8.250 nan 0.000 0.452 131 T N 2.195 116.778 114.554 0.049 0.000 2.746 131 T HA -0.089 4.262 4.350 0.000 0.000 0.267 131 T C 1.963 176.690 174.700 0.045 0.000 1.039 131 T CA 1.085 63.209 62.100 0.042 0.000 1.142 131 T CB -0.158 68.734 68.868 0.041 0.000 0.866 131 T HN 0.116 nan 8.240 nan 0.000 0.444 132 I N 0.485 121.094 120.570 0.065 0.000 2.493 132 I HA -0.114 4.056 4.170 0.000 0.000 0.254 132 I C 2.533 178.669 176.117 0.032 0.000 1.160 132 I CA 1.058 62.395 61.300 0.062 0.000 1.445 132 I CB -0.183 37.880 38.000 0.106 0.000 1.086 132 I HN 0.141 nan 8.210 nan 0.000 0.433 133 K N 0.585 121.002 120.400 0.028 0.000 2.103 133 K HA -0.107 4.213 4.320 0.000 0.000 0.204 133 K C 1.703 178.309 176.600 0.010 0.000 1.052 133 K CA 1.374 57.668 56.287 0.011 0.000 0.945 133 K CB -0.331 32.176 32.500 0.012 0.000 0.722 133 K HN 0.456 nan 8.250 nan 0.000 0.443 134 N N 0.902 119.612 118.700 0.016 0.000 2.142 134 N HA -0.086 4.654 4.740 0.000 0.000 0.186 134 N C 1.954 177.471 175.510 0.011 0.000 1.023 134 N CA 0.646 53.703 53.050 0.012 0.000 0.852 134 N CB -0.046 38.450 38.487 0.015 0.000 0.998 134 N HN 0.016 nan 8.380 nan 0.000 0.424 135 L N 0.440 121.673 121.223 0.017 0.000 2.017 135 L HA -0.226 4.114 4.340 0.000 0.000 0.208 135 L C 2.334 179.210 176.870 0.011 0.000 1.073 135 L CA 0.925 55.776 54.840 0.018 0.000 0.745 135 L CB -0.546 41.530 42.059 0.029 0.000 0.894 135 L HN 0.397 nan 8.230 nan 0.000 0.432 136 C N 0.034 119.339 119.300 0.008 0.000 2.413 136 C HA -0.125 4.336 4.460 0.000 0.000 0.277 136 C C 2.914 177.901 174.990 -0.006 0.000 1.265 136 C CA 0.749 59.767 59.018 -0.000 0.000 1.752 136 C CB -1.615 26.120 27.740 -0.009 0.000 1.998 136 C HN 0.728 nan 8.230 nan 0.000 0.489 137 G N 0.821 109.619 108.800 -0.004 0.000 2.529 137 G HA2 -0.244 3.716 3.960 0.000 0.000 0.219 137 G HA3 -0.244 3.716 3.960 0.000 0.000 0.219 137 G C 1.420 176.315 174.900 -0.008 0.000 1.177 137 G CA 1.214 46.310 45.100 -0.006 0.000 0.773 137 G HN 0.543 nan 8.290 nan 0.000 0.573 138 I N 1.419 121.986 120.570 -0.005 0.000 2.099 138 I HA -0.223 3.947 4.170 0.000 0.000 0.239 138 I C 3.361 179.469 176.117 -0.015 0.000 1.066 138 I CA 1.198 62.493 61.300 -0.008 0.000 1.324 138 I CB -0.444 37.553 38.000 -0.005 0.000 1.037 138 I HN 0.258 nan 8.210 nan 0.000 0.401 139 A N 0.809 123.620 122.820 -0.014 0.000 1.948 139 A HA -0.203 4.117 4.320 0.000 0.000 0.220 139 A C 2.346 179.915 177.584 -0.026 0.000 1.177 139 A CA 1.574 53.597 52.037 -0.022 0.000 0.636 139 A CB -0.927 18.065 19.000 -0.014 0.000 0.815 139 A HN 0.414 nan 8.150 nan 0.000 0.449 140 L N -0.744 120.466 121.223 -0.022 0.000 2.017 140 L HA -0.194 4.146 4.340 0.000 0.000 0.208 140 L C 2.606 179.461 176.870 -0.025 0.000 1.073 140 L CA 1.443 56.268 54.840 -0.025 0.000 0.745 140 L CB -0.580 41.466 42.059 -0.022 0.000 0.894 140 L HN 0.290 nan 8.230 nan 0.000 0.432 141 V N 0.303 120.204 119.914 -0.021 0.000 2.233 141 V HA -0.345 3.775 4.120 0.000 0.000 0.247 141 V C 2.317 178.396 176.094 -0.025 0.000 1.050 141 V CA 2.143 64.431 62.300 -0.020 0.000 1.010 141 V CB -0.401 31.412 31.823 -0.016 0.000 0.637 141 V HN 0.318 nan 8.190 nan 0.000 0.444 142 I N 1.214 121.767 120.570 -0.029 0.000 2.194 142 I HA -0.299 3.871 4.170 0.000 0.000 0.246 142 I C 2.666 178.758 176.117 -0.041 0.000 1.093 142 I CA 2.031 63.309 61.300 -0.037 0.000 1.355 142 I CB -0.534 37.439 38.000 -0.046 0.000 1.046 142 I HN 0.528 nan 8.210 nan 0.000 0.413 143 S N 0.214 115.889 115.700 -0.041 0.000 2.442 143 S HA -0.184 4.286 4.470 0.000 0.000 0.236 143 S C 1.469 176.049 174.600 -0.034 0.000 1.007 143 S CA 1.513 59.688 58.200 -0.041 0.000 0.965 143 S CB -0.870 62.305 63.200 -0.042 0.000 0.773 143 S HN 0.559 nan 8.310 nan 0.000 0.504 144 N N 0.359 119.042 118.700 -0.030 0.000 2.463 144 N HA 0.237 4.977 4.740 0.000 0.000 0.181 144 N C 1.441 176.937 175.510 -0.022 0.000 1.078 144 N CA 0.702 53.737 53.050 -0.025 0.000 0.902 144 N CB -0.141 38.333 38.487 -0.022 0.000 0.970 144 N HN 0.438 nan 8.380 nan 0.000 0.451 145 M N 0.324 119.909 119.600 -0.025 0.000 2.541 145 M HA 0.084 4.564 4.480 0.000 0.000 0.252 145 M C -0.297 175.988 176.300 -0.025 0.000 1.125 145 M CA 0.131 55.417 55.300 -0.023 0.000 1.091 145 M CB 0.346 32.931 32.600 -0.025 0.000 1.420 145 M HN 0.006 nan 8.290 nan 0.000 0.486 146 L N 1.441 122.648 121.223 -0.028 0.000 2.485 146 L HA 0.109 4.449 4.340 0.000 0.000 0.275 146 L C -1.915 174.944 176.870 -0.018 0.000 1.207 146 L CA -1.080 53.744 54.840 -0.026 0.000 0.855 146 L CB -0.532 41.511 42.059 -0.027 0.000 1.114 146 L HN -0.137 nan 8.230 nan 0.000 0.485 147 P HA 0.280 nan 4.420 nan 0.000 0.268 147 P C -0.958 176.340 177.300 -0.002 0.000 1.205 147 P CA -0.014 63.081 63.100 -0.008 0.000 0.771 147 P CB 0.666 32.362 31.700 -0.006 0.000 0.858 148 R N 1.945 122.445 120.500 -0.000 0.000 2.799 148 R HA 0.564 4.904 4.340 0.000 0.000 0.270 148 R C -0.404 175.899 176.300 0.005 0.000 1.010 148 R CA -0.855 55.246 56.100 0.003 0.000 0.916 148 R CB 1.726 32.026 30.300 -0.000 0.000 1.228 148 R HN 0.385 nan 8.270 nan 0.000 0.469 149 N N 0.000 118.704 118.700 0.007 0.000 1.763 149 N HA 0.000 4.740 4.740 0.000 0.000 0.220 149 N CA 0.000 53.055 53.050 0.008 0.000 0.885 149 N CB 0.000 38.494 38.487 0.011 0.000 1.341 149 N HN 0.000 nan 8.380 nan 0.000 0.667