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 3dvu_1_B DATA FIRST_RESID 5 DATA SEQUENCE KSGTYWATLI TAFLKTVSKV EELDCVDSAV LVDVSKIITL TQEFRRHYDS DATA SEQUENCE VYRADYGPAL KNWKRDLSKL FTSLFVDVIN SGRIVGFFDV GRYVCEEVLC DATA SEQUENCE PGSWTEDHEL LNDCMTHFFI ENNLMNHFPL E 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.843 176.600 0.405 0.000 0.988 5 K CA 0.000 56.484 56.287 0.328 0.000 0.838 5 K CB 0.000 32.452 32.500 -0.081 0.000 1.064 6 S N -0.234 115.567 115.700 0.168 0.000 2.552 6 S HA 0.118 4.588 4.470 -0.001 0.000 0.289 6 S C 1.232 176.053 174.600 0.369 0.000 1.304 6 S CA 0.869 59.188 58.200 0.199 0.000 1.063 6 S CB 0.648 63.910 63.200 0.103 0.000 0.848 6 S HN 0.646 nan 8.310 nan 0.000 0.499 7 G N 3.248 112.245 108.800 0.329 0.000 2.422 7 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.218 7 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.218 7 G C 1.299 176.365 174.900 0.277 0.000 1.140 7 G CA 1.107 46.426 45.100 0.365 0.000 0.775 7 G HN 0.741 nan 8.290 nan 0.000 0.545 8 T N -0.416 114.242 114.554 0.175 0.000 2.867 8 T HA -0.101 4.249 4.350 -0.001 0.000 0.268 8 T C 1.882 176.615 174.700 0.055 0.000 1.057 8 T CA 1.024 63.186 62.100 0.103 0.000 1.136 8 T CB -0.232 68.678 68.868 0.070 0.000 0.874 8 T HN 0.414 nan 8.240 nan 0.000 0.466 9 Y N 0.107 120.351 120.300 -0.094 0.000 2.200 9 Y HA -0.131 4.418 4.550 -0.001 0.000 0.290 9 Y C 1.737 177.426 175.900 -0.353 0.000 1.137 9 Y CA 1.082 59.010 58.100 -0.288 0.000 1.163 9 Y CB -0.321 37.852 38.460 -0.478 0.000 0.988 9 Y HN 0.271 nan 8.280 nan 0.000 0.518 10 W N -0.287 121.097 121.300 0.140 0.000 2.436 10 W HA 0.027 4.686 4.660 -0.001 0.000 0.284 10 W C 2.591 179.047 176.519 -0.104 0.000 1.225 10 W CA 1.141 58.486 57.345 0.001 0.000 1.271 10 W CB -0.549 29.010 29.460 0.164 0.000 1.114 10 W HN 0.105 nan 8.180 nan 0.000 0.559 11 A N -0.062 122.845 122.820 0.144 0.000 1.898 11 A HA -0.140 4.180 4.320 -0.001 0.000 0.216 11 A C 1.890 179.484 177.584 0.016 0.000 1.181 11 A CA 2.105 54.204 52.037 0.103 0.000 0.620 11 A CB -1.169 17.900 19.000 0.115 0.000 0.819 11 A HN 0.183 nan 8.150 nan 0.000 0.442 12 T N 0.131 114.637 114.554 -0.081 0.000 2.821 12 T HA -0.110 4.240 4.350 -0.001 0.000 0.267 12 T C 1.825 176.415 174.700 -0.183 0.000 1.046 12 T CA 1.471 63.483 62.100 -0.148 0.000 1.139 12 T CB -0.312 68.422 68.868 -0.222 0.000 0.871 12 T HN 0.346 nan 8.240 nan 0.000 0.454 13 L N 0.811 121.864 121.223 -0.283 0.000 2.027 13 L HA 0.096 4.436 4.340 -0.001 0.000 0.206 13 L C 2.089 178.976 176.870 0.028 0.000 1.074 13 L CA 1.551 56.255 54.840 -0.227 0.000 0.745 13 L CB -0.485 41.374 42.059 -0.333 0.000 0.898 13 L HN 0.220 nan 8.230 nan 0.000 0.433 14 I N -0.908 119.717 120.570 0.091 0.000 2.252 14 I HA -0.267 3.902 4.170 -0.001 0.000 0.245 14 I C 2.208 178.499 176.117 0.290 0.000 1.102 14 I CA 1.652 63.105 61.300 0.254 0.000 1.385 14 I CB -0.629 37.483 38.000 0.186 0.000 1.064 14 I HN 0.265 nan 8.210 nan 0.000 0.414 15 T N 0.680 115.339 114.554 0.175 0.000 2.746 15 T HA -0.160 4.189 4.350 -0.001 0.000 0.267 15 T C 2.042 176.795 174.700 0.088 0.000 1.039 15 T CA 1.475 63.663 62.100 0.147 0.000 1.142 15 T CB -0.348 68.524 68.868 0.007 0.000 0.866 15 T HN 0.464 nan 8.240 nan 0.000 0.444 16 A N 0.828 123.674 122.820 0.044 0.000 1.930 16 A HA 0.025 4.345 4.320 -0.001 0.000 0.217 16 A C 2.018 179.658 177.584 0.095 0.000 1.175 16 A CA 1.191 53.236 52.037 0.013 0.000 0.627 16 A CB -0.893 18.090 19.000 -0.029 0.000 0.815 16 A HN 0.529 nan 8.150 nan 0.000 0.443 17 F N 0.616 120.591 119.950 0.041 0.000 2.113 17 F HA -0.112 4.415 4.527 -0.001 0.000 0.297 17 F C 1.860 177.735 175.800 0.126 0.000 1.103 17 F CA 1.736 59.780 58.000 0.073 0.000 1.248 17 F CB -0.208 38.856 39.000 0.107 0.000 0.999 17 F HN 0.127 nan 8.300 nan 0.000 0.475 18 L N 0.325 121.650 121.223 0.171 0.000 2.083 18 L HA -0.219 4.120 4.340 -0.001 0.000 0.209 18 L C 2.447 179.427 176.870 0.183 0.000 1.083 18 L CA 1.499 56.419 54.840 0.134 0.000 0.752 18 L CB -0.717 41.573 42.059 0.384 0.000 0.899 18 L HN 0.132 nan 8.230 nan 0.000 0.433 19 K N -0.574 119.956 120.400 0.216 0.000 2.057 19 K HA -0.113 4.207 4.320 -0.001 0.000 0.206 19 K C 2.116 178.730 176.600 0.023 0.000 1.050 19 K CA 1.731 58.114 56.287 0.160 0.000 0.935 19 K CB -0.223 32.250 32.500 -0.045 0.000 0.715 19 K HN 0.255 nan 8.250 nan 0.000 0.439 20 T N 1.218 115.740 114.554 -0.054 0.000 2.708 20 T HA -0.120 4.230 4.350 -0.001 0.000 0.266 20 T C 1.974 176.598 174.700 -0.127 0.000 1.037 20 T CA 1.731 63.778 62.100 -0.089 0.000 1.146 20 T CB -0.239 68.571 68.868 -0.097 0.000 0.865 20 T HN 0.185 nan 8.240 nan 0.000 0.435 21 V N -0.479 119.292 119.914 -0.238 0.000 3.041 21 V HA 0.087 4.206 4.120 -0.001 0.000 0.260 21 V C 2.029 178.058 176.094 -0.108 0.000 1.105 21 V CA 1.186 63.351 62.300 -0.225 0.000 1.125 21 V CB -0.682 30.898 31.823 -0.404 0.000 0.730 21 V HN 0.251 nan 8.190 nan 0.000 0.479 22 S N -0.145 115.531 115.700 -0.040 0.000 2.603 22 S HA 0.138 4.608 4.470 -0.001 0.000 0.220 22 S C 0.902 175.507 174.600 0.009 0.000 0.967 22 S CA 0.144 58.365 58.200 0.035 0.000 0.920 22 S CB -0.286 62.988 63.200 0.124 0.000 0.773 22 S HN 0.686 nan 8.310 nan 0.000 0.529 23 K N -0.234 120.156 120.400 -0.017 0.000 3.274 23 K HA -0.135 4.185 4.320 -0.001 0.000 0.300 23 K C -0.465 176.129 176.600 -0.010 0.000 1.230 23 K CA 0.344 56.620 56.287 -0.018 0.000 0.884 23 K CB -2.512 29.978 32.500 -0.017 0.000 1.242 23 K HN 0.292 nan 8.250 nan 0.000 0.467 24 V N 2.476 122.392 119.914 0.003 0.000 2.352 24 V HA 0.014 4.133 4.120 -0.001 0.000 0.253 24 V C 1.154 177.237 176.094 -0.018 0.000 1.083 24 V CA 0.227 62.531 62.300 0.007 0.000 0.993 24 V CB 0.423 32.282 31.823 0.060 0.000 1.111 24 V HN 0.111 nan 8.190 nan 0.000 0.490 25 E N 4.170 124.356 120.200 -0.024 0.000 2.614 25 E HA 0.091 4.441 4.350 -0.001 0.000 0.321 25 E C 0.030 176.602 176.600 -0.046 0.000 1.354 25 E CA 0.086 56.466 56.400 -0.033 0.000 1.469 25 E CB 0.170 29.855 29.700 -0.026 0.000 1.197 25 E HN 0.678 nan 8.360 nan 0.000 0.497 26 E N 1.447 121.607 120.200 -0.067 0.000 2.234 26 E HA 0.520 4.869 4.350 -0.001 0.000 0.266 26 E C -1.012 175.524 176.600 -0.107 0.000 0.877 26 E CA -0.416 55.929 56.400 -0.092 0.000 0.758 26 E CB 1.297 30.920 29.700 -0.129 0.000 1.170 26 E HN 0.138 nan 8.360 nan 0.000 0.415 27 L N 2.100 123.268 121.223 -0.093 0.000 2.671 27 L HA 0.440 4.779 4.340 -0.001 0.000 0.259 27 L C -1.098 175.725 176.870 -0.079 0.000 1.021 27 L CA -0.738 54.048 54.840 -0.090 0.000 0.871 27 L CB 2.146 44.163 42.059 -0.069 0.000 1.472 27 L HN 0.612 nan 8.230 nan 0.000 0.410 28 D N -1.205 119.150 120.400 -0.075 0.000 2.740 28 D HA 0.109 4.748 4.640 -0.001 0.000 0.305 28 D C 0.044 176.313 176.300 -0.052 0.000 1.583 28 D CA -0.222 53.741 54.000 -0.062 0.000 0.790 28 D CB 0.253 41.012 40.800 -0.069 0.000 1.187 28 D HN 0.528 nan 8.370 nan 0.000 0.447 29 C N 0.188 119.458 119.300 -0.050 0.000 4.507 29 C HA -0.195 4.265 4.460 -0.001 0.000 0.285 29 C C 2.266 177.224 174.990 -0.053 0.000 1.335 29 C CA 0.563 59.556 59.018 -0.042 0.000 1.953 29 C CB -3.133 24.588 27.740 -0.032 0.000 1.262 29 C HN 0.550 nan 8.230 nan 0.000 0.776 30 V N -2.105 117.768 119.914 -0.068 0.000 2.287 30 V HA -0.099 4.021 4.120 -0.001 0.000 0.248 30 V C 0.919 176.957 176.094 -0.092 0.000 1.053 30 V CA 2.524 64.772 62.300 -0.086 0.000 1.027 30 V CB -0.157 31.605 31.823 -0.102 0.000 0.646 30 V HN 0.652 nan 8.190 nan 0.000 0.447 31 D N -0.059 120.294 120.400 -0.079 0.000 2.607 31 D HA 0.324 4.964 4.640 -0.001 0.000 0.318 31 D C 1.236 177.510 176.300 -0.043 0.000 1.212 31 D CA 0.688 54.642 54.000 -0.077 0.000 0.861 31 D CB 1.244 41.991 40.800 -0.088 0.000 1.064 31 D HN 0.408 nan 8.370 nan 0.000 0.500 32 S N 0.540 116.222 115.700 -0.030 0.000 2.357 32 S HA -0.121 4.349 4.470 -0.001 0.000 0.221 32 S C 2.108 176.705 174.600 -0.006 0.000 1.031 32 S CA 1.257 59.447 58.200 -0.017 0.000 0.982 32 S CB 0.162 63.355 63.200 -0.012 0.000 0.853 32 S HN 0.285 nan 8.310 nan 0.000 0.458 33 A N 0.885 123.707 122.820 0.003 0.000 1.869 33 A HA -0.060 4.259 4.320 -0.001 0.000 0.218 33 A C 2.330 179.954 177.584 0.067 0.000 1.203 33 A CA 2.262 54.332 52.037 0.055 0.000 0.638 33 A CB -1.170 17.878 19.000 0.080 0.000 0.831 33 A HN 0.573 nan 8.150 nan 0.000 0.450 34 V N 0.023 119.896 119.914 -0.068 0.000 3.650 34 V HA 0.029 4.149 4.120 -0.001 0.000 0.271 34 V C 2.154 178.206 176.094 -0.069 0.000 1.281 34 V CA 0.546 62.760 62.300 -0.144 0.000 1.120 34 V CB -0.248 31.338 31.823 -0.394 0.000 0.856 34 V HN 0.516 nan 8.190 nan 0.000 0.443 35 L N -0.529 120.671 121.223 -0.039 0.000 2.079 35 L HA -0.176 4.163 4.340 -0.001 0.000 0.210 35 L C 2.408 179.276 176.870 -0.003 0.000 1.081 35 L CA 1.276 56.105 54.840 -0.019 0.000 0.752 35 L CB -0.618 41.431 42.059 -0.017 0.000 0.896 35 L HN 0.243 nan 8.230 nan 0.000 0.433 36 V N -0.661 119.254 119.914 0.001 0.000 2.427 36 V HA -0.251 3.869 4.120 -0.001 0.000 0.248 36 V C 2.080 178.176 176.094 0.004 0.000 1.051 36 V CA 1.684 63.987 62.300 0.005 0.000 1.048 36 V CB -0.435 31.392 31.823 0.006 0.000 0.666 36 V HN 0.408 nan 8.190 nan 0.000 0.456 37 D N 0.029 120.432 120.400 0.006 0.000 2.123 37 D HA -0.100 4.539 4.640 -0.001 0.000 0.200 37 D C 2.228 178.518 176.300 -0.017 0.000 0.976 37 D CA 1.088 55.086 54.000 -0.004 0.000 0.831 37 D CB -0.147 40.670 40.800 0.027 0.000 0.974 37 D HN 0.273 nan 8.370 nan 0.000 0.469 38 V N 0.968 120.888 119.914 0.010 0.000 2.282 38 V HA -0.263 3.856 4.120 -0.001 0.000 0.249 38 V C 2.501 178.662 176.094 0.111 0.000 1.057 38 V CA 1.825 64.181 62.300 0.094 0.000 1.032 38 V CB -0.552 31.333 31.823 0.102 0.000 0.645 38 V HN 0.147 nan 8.190 nan 0.000 0.447 39 S N -0.731 115.003 115.700 0.058 0.000 2.368 39 S HA -0.220 4.250 4.470 -0.001 0.000 0.225 39 S C 1.966 176.590 174.600 0.040 0.000 1.030 39 S CA 1.562 59.793 58.200 0.051 0.000 0.999 39 S CB -0.280 62.937 63.200 0.027 0.000 0.844 39 S HN 0.596 nan 8.310 nan 0.000 0.459 40 K N 0.859 121.262 120.400 0.006 0.000 2.026 40 K HA -0.010 4.309 4.320 -0.001 0.000 0.208 40 K C 1.971 178.558 176.600 -0.022 0.000 1.048 40 K CA 1.323 57.599 56.287 -0.018 0.000 0.929 40 K CB -0.363 32.103 32.500 -0.058 0.000 0.713 40 K HN 0.337 nan 8.250 nan 0.000 0.439 41 I N 0.882 121.414 120.570 -0.064 0.000 2.394 41 I HA -0.253 3.916 4.170 -0.001 0.000 0.251 41 I C 2.180 178.333 176.117 0.060 0.000 1.136 41 I CA 1.084 62.303 61.300 -0.134 0.000 1.425 41 I CB -0.231 37.459 38.000 -0.516 0.000 1.079 41 I HN 0.133 nan 8.210 nan 0.000 0.425 42 I N 0.331 121.020 120.570 0.197 0.000 2.252 42 I HA -0.257 3.913 4.170 -0.001 0.000 0.245 42 I C 2.530 178.741 176.117 0.157 0.000 1.102 42 I CA 1.505 62.966 61.300 0.268 0.000 1.385 42 I CB -0.517 37.598 38.000 0.191 0.000 1.064 42 I HN 0.204 nan 8.210 nan 0.000 0.414 43 T N 1.357 115.972 114.554 0.101 0.000 2.746 43 T HA -0.123 4.226 4.350 -0.001 0.000 0.267 43 T C 1.932 176.683 174.700 0.085 0.000 1.039 43 T CA 1.264 63.410 62.100 0.077 0.000 1.142 43 T CB -0.269 68.629 68.868 0.051 0.000 0.866 43 T HN 0.233 nan 8.240 nan 0.000 0.444 44 L N 1.182 122.456 121.223 0.086 0.000 2.056 44 L HA -0.078 4.261 4.340 -0.001 0.000 0.207 44 L C 3.089 180.059 176.870 0.167 0.000 1.078 44 L CA 1.578 56.484 54.840 0.110 0.000 0.749 44 L CB -1.139 40.982 42.059 0.102 0.000 0.901 44 L HN 0.424 nan 8.230 nan 0.000 0.433 45 T N -3.448 111.210 114.554 0.172 0.000 2.915 45 T HA -0.209 4.141 4.350 -0.001 0.000 0.269 45 T C 1.747 176.594 174.700 0.245 0.000 1.071 45 T CA 1.063 63.292 62.100 0.214 0.000 1.132 45 T CB -0.138 68.879 68.868 0.248 0.000 0.878 45 T HN 0.340 nan 8.240 nan 0.000 0.479 46 Q N 0.626 120.534 119.800 0.181 0.000 2.083 46 Q HA -0.015 4.324 4.340 -0.001 0.000 0.198 46 Q C 2.470 178.537 176.000 0.112 0.000 0.969 46 Q CA 1.421 57.309 55.803 0.142 0.000 0.838 46 Q CB -0.112 28.687 28.738 0.101 0.000 0.900 46 Q HN 0.760 nan 8.270 nan 0.000 0.436 47 E N 0.133 120.376 120.200 0.072 0.000 2.077 47 E HA -0.229 4.121 4.350 -0.001 0.000 0.193 47 E C 1.738 178.234 176.600 -0.173 0.000 0.989 47 E CA 0.971 57.335 56.400 -0.060 0.000 0.800 47 E CB -0.133 29.538 29.700 -0.047 0.000 0.746 47 E HN 0.303 nan 8.360 nan 0.000 0.452 48 F N 1.759 121.639 119.950 -0.115 0.000 2.069 48 F HA -0.180 4.347 4.527 -0.000 0.000 0.298 48 F C 2.568 178.425 175.800 0.094 0.000 1.113 48 F CA 2.111 60.096 58.000 -0.025 0.000 1.214 48 F CB -0.436 38.631 39.000 0.111 0.000 0.978 48 F HN -0.057 nan 8.300 nan 0.000 0.474 49 R N 0.816 121.594 120.500 0.464 0.000 2.133 49 R HA -0.202 4.137 4.340 -0.001 0.000 0.247 49 R C 2.470 178.887 176.300 0.195 0.000 1.151 49 R CA 1.648 57.949 56.100 0.336 0.000 0.971 49 R CB -0.683 29.761 30.300 0.240 0.000 0.866 49 R HN 0.191 nan 8.270 nan 0.000 0.447 50 R N -0.463 120.106 120.500 0.115 0.000 2.096 50 R HA -0.115 4.224 4.340 -0.001 0.000 0.235 50 R C 1.893 178.292 176.300 0.165 0.000 1.127 50 R CA 2.054 58.218 56.100 0.107 0.000 0.968 50 R CB -0.390 29.953 30.300 0.073 0.000 0.861 50 R HN 0.609 nan 8.270 nan 0.000 0.440 51 H N -2.123 116.948 119.070 0.002 0.000 2.363 51 H HA -0.153 4.403 4.556 0.000 0.000 0.301 51 H C 1.781 177.065 175.328 -0.073 0.000 1.074 51 H CA 1.278 57.283 56.048 -0.072 0.000 1.354 51 H CB -0.100 29.575 29.762 -0.145 0.000 1.397 51 H HN 0.210 nan 8.280 nan 0.000 0.516 52 Y N 2.222 122.499 120.300 -0.039 0.000 2.165 52 Y HA -0.254 4.295 4.550 -0.000 0.000 0.286 52 Y C 1.830 177.798 175.900 0.114 0.000 1.155 52 Y CA 1.600 59.733 58.100 0.056 0.000 1.164 52 Y CB -0.094 38.427 38.460 0.102 0.000 0.978 52 Y HN 0.190 nan 8.280 nan 0.000 0.513 53 D N -0.887 119.637 120.400 0.206 0.000 2.144 53 D HA -0.147 4.493 4.640 -0.001 0.000 0.200 53 D C 2.278 178.575 176.300 -0.006 0.000 0.978 53 D CA 1.528 55.594 54.000 0.111 0.000 0.833 53 D CB -0.328 40.544 40.800 0.119 0.000 0.961 53 D HN 0.296 nan 8.370 nan 0.000 0.470 54 S N -0.046 115.645 115.700 -0.014 0.000 2.419 54 S HA -0.070 4.400 4.470 -0.001 0.000 0.233 54 S C 2.141 176.640 174.600 -0.167 0.000 1.016 54 S CA 0.413 58.574 58.200 -0.065 0.000 0.974 54 S CB 0.198 63.372 63.200 -0.043 0.000 0.786 54 S HN 0.103 nan 8.310 nan 0.000 0.492 55 V N -1.156 118.590 119.914 -0.279 0.000 2.795 55 V HA 0.122 4.241 4.120 -0.001 0.000 0.243 55 V C 1.124 176.772 176.094 -0.744 0.000 1.069 55 V CA 0.932 62.905 62.300 -0.545 0.000 1.089 55 V CB -0.319 31.069 31.823 -0.725 0.000 0.756 55 V HN 0.460 nan 8.190 nan 0.000 0.471 56 Y N -0.559 119.548 120.300 -0.321 0.000 2.430 56 Y HA 0.337 4.887 4.550 0.000 0.000 0.254 56 Y C 1.679 177.478 175.900 -0.168 0.000 1.088 56 Y CA -0.259 57.654 58.100 -0.312 0.000 1.267 56 Y CB 0.243 38.340 38.460 -0.605 0.000 1.204 56 Y HN 0.106 nan 8.280 nan 0.000 0.515 57 R N 1.031 121.530 120.500 -0.002 0.000 3.804 57 R HA -0.241 4.099 4.340 -0.001 0.000 0.286 57 R C -0.966 175.381 176.300 0.078 0.000 1.192 57 R CA 1.061 57.184 56.100 0.039 0.000 0.801 57 R CB -1.759 28.545 30.300 0.007 0.000 1.180 57 R HN 0.360 nan 8.270 nan 0.000 0.509 58 A N -0.606 122.292 122.820 0.131 0.000 2.443 58 A HA 0.813 5.132 4.320 -0.001 0.000 0.278 58 A C -1.017 176.714 177.584 0.245 0.000 1.252 58 A CA -0.179 51.947 52.037 0.149 0.000 0.816 58 A CB 1.521 20.603 19.000 0.137 0.000 1.369 58 A HN 0.382 nan 8.150 nan 0.000 0.446 59 D N -3.294 117.206 120.400 0.166 0.000 2.752 59 D HA 0.482 5.121 4.640 -0.001 0.000 0.313 59 D C -0.221 176.027 176.300 -0.088 0.000 1.225 59 D CA -0.231 53.759 54.000 -0.017 0.000 0.976 59 D CB 0.450 41.183 40.800 -0.112 0.000 1.443 59 D HN 0.316 nan 8.370 nan 0.000 0.515 60 Y N 0.413 120.416 120.300 -0.495 0.000 2.395 60 Y HA 0.139 4.688 4.550 -0.001 0.000 0.293 60 Y C 2.267 177.966 175.900 -0.336 0.000 1.123 60 Y CA 0.704 58.448 58.100 -0.595 0.000 1.227 60 Y CB -1.275 36.568 38.460 -1.028 0.000 1.012 60 Y HN 0.517 nan 8.280 nan 0.000 0.552 61 G N 2.019 110.810 108.800 -0.015 0.000 2.867 61 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.244 61 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.244 61 G C -0.329 174.646 174.900 0.125 0.000 1.151 61 G CA 1.784 47.004 45.100 0.200 0.000 0.750 61 G HN 0.306 nan 8.290 nan 0.000 0.652 62 P HA -0.051 nan 4.420 nan 0.000 0.215 62 P C 2.115 179.439 177.300 0.041 0.000 1.157 62 P CA 2.269 65.401 63.100 0.054 0.000 0.874 62 P CB -0.309 31.416 31.700 0.041 0.000 0.790 63 A N -1.358 121.476 122.820 0.023 0.000 2.172 63 A HA -0.047 4.272 4.320 -0.001 0.000 0.216 63 A C 1.831 179.420 177.584 0.009 0.000 1.154 63 A CA 1.024 53.059 52.037 -0.004 0.000 0.701 63 A CB -1.201 17.773 19.000 -0.042 0.000 0.789 63 A HN 0.176 nan 8.150 nan 0.000 0.465 64 L N -0.550 120.708 121.223 0.059 0.000 2.728 64 L HA 0.052 4.392 4.340 -0.001 0.000 0.238 64 L C 1.977 178.967 176.870 0.200 0.000 1.143 64 L CA 0.178 55.092 54.840 0.123 0.000 0.937 64 L CB 0.019 42.162 42.059 0.140 0.000 1.225 64 L HN 0.462 nan 8.230 nan 0.000 0.507 65 K N -0.018 120.458 120.400 0.127 0.000 2.103 65 K HA -0.158 4.162 4.320 -0.001 0.000 0.207 65 K C 0.385 177.030 176.600 0.074 0.000 1.048 65 K CA 1.640 57.995 56.287 0.112 0.000 0.930 65 K CB -0.405 32.130 32.500 0.058 0.000 0.716 65 K HN 0.289 nan 8.250 nan 0.000 0.444 66 N N 1.282 120.000 118.700 0.030 0.000 2.558 66 N HA 0.062 4.801 4.740 -0.001 0.000 0.281 66 N C 0.607 176.074 175.510 -0.072 0.000 1.219 66 N CA -0.494 52.518 53.050 -0.063 0.000 0.942 66 N CB 0.140 38.588 38.487 -0.064 0.000 1.241 66 N HN 0.434 nan 8.380 nan 0.000 0.511 67 W N 0.360 121.606 121.300 -0.091 0.000 2.374 67 W HA -0.060 4.600 4.660 -0.001 0.000 0.288 67 W C 0.560 177.001 176.519 -0.131 0.000 1.218 67 W CA 0.427 57.694 57.345 -0.130 0.000 1.245 67 W CB -0.366 29.021 29.460 -0.122 0.000 1.126 67 W HN 0.028 nan 8.180 nan 0.000 0.545 68 K N 0.631 120.444 120.400 -0.978 0.000 2.280 68 K HA -0.151 4.168 4.320 -0.001 0.000 0.202 68 K C 2.411 178.765 176.600 -0.410 0.000 1.047 68 K CA 1.680 57.393 56.287 -0.956 0.000 0.942 68 K CB -0.247 31.648 32.500 -1.010 0.000 0.739 68 K HN 0.131 nan 8.250 nan 0.000 0.457 69 R N -0.283 120.050 120.500 -0.279 0.000 2.221 69 R HA 0.013 4.352 4.340 -0.001 0.000 0.195 69 R C 0.481 176.713 176.300 -0.114 0.000 0.956 69 R CA 0.785 56.785 56.100 -0.167 0.000 1.064 69 R CB 0.542 30.758 30.300 -0.140 0.000 1.049 69 R HN 0.058 nan 8.270 nan 0.000 0.534 70 D N 0.625 120.959 120.400 -0.110 0.000 2.389 70 D HA -0.035 4.604 4.640 -0.001 0.000 0.206 70 D C 1.682 177.883 176.300 -0.165 0.000 1.055 70 D CA 0.023 53.960 54.000 -0.104 0.000 0.856 70 D CB 0.414 41.160 40.800 -0.089 0.000 0.957 70 D HN 0.091 nan 8.370 nan 0.000 0.509 71 L N 1.357 122.474 121.223 -0.176 0.000 2.034 71 L HA -0.243 4.097 4.340 -0.001 0.000 0.217 71 L C 2.149 178.643 176.870 -0.627 0.000 1.077 71 L CA 1.637 56.221 54.840 -0.427 0.000 0.769 71 L CB -0.561 41.364 42.059 -0.224 0.000 0.890 71 L HN -0.123 nan 8.230 nan 0.000 0.435 72 S N -1.149 114.407 115.700 -0.240 0.000 2.423 72 S HA -0.163 4.306 4.470 -0.001 0.000 0.231 72 S C 1.807 176.397 174.600 -0.016 0.000 1.014 72 S CA 1.262 59.436 58.200 -0.044 0.000 0.965 72 S CB -0.180 63.099 63.200 0.132 0.000 0.785 72 S HN 0.484 nan 8.310 nan 0.000 0.495 73 K N 0.730 121.088 120.400 -0.070 0.000 2.116 73 K HA 0.073 4.393 4.320 -0.001 0.000 0.203 73 K C 2.022 178.580 176.600 -0.069 0.000 1.052 73 K CA 0.592 56.864 56.287 -0.024 0.000 0.952 73 K CB -0.265 32.213 32.500 -0.037 0.000 0.729 73 K HN 0.164 nan 8.250 nan 0.000 0.446 74 L N 0.844 121.945 121.223 -0.204 0.000 2.017 74 L HA -0.092 4.248 4.340 -0.001 0.000 0.208 74 L C 1.841 178.644 176.870 -0.112 0.000 1.073 74 L CA 1.668 56.374 54.840 -0.223 0.000 0.745 74 L CB -0.458 41.367 42.059 -0.391 0.000 0.894 74 L HN 0.119 nan 8.230 nan 0.000 0.432 75 F N -0.865 118.926 119.950 -0.266 0.000 2.146 75 F HA -0.220 4.306 4.527 -0.001 0.000 0.298 75 F C 2.313 178.017 175.800 -0.160 0.000 1.096 75 F CA 1.070 58.788 58.000 -0.471 0.000 1.275 75 F CB -0.754 37.499 39.000 -1.244 0.000 1.008 75 F HN 0.074 nan 8.300 nan 0.000 0.480 76 T N -0.828 113.885 114.554 0.265 0.000 2.684 76 T HA -0.251 4.099 4.350 -0.001 0.000 0.267 76 T C 2.156 177.024 174.700 0.280 0.000 1.036 76 T CA 1.697 64.102 62.100 0.509 0.000 1.148 76 T CB -0.511 68.565 68.868 0.347 0.000 0.863 76 T HN 0.263 nan 8.240 nan 0.000 0.436 77 S N 0.930 116.709 115.700 0.132 0.000 2.368 77 S HA -0.092 4.377 4.470 -0.001 0.000 0.225 77 S C 2.063 176.667 174.600 0.007 0.000 1.030 77 S CA 0.944 59.176 58.200 0.054 0.000 0.999 77 S CB -0.526 62.675 63.200 0.002 0.000 0.844 77 S HN 0.293 nan 8.310 nan 0.000 0.459 78 L N 0.357 121.548 121.223 -0.054 0.000 2.079 78 L HA 0.158 4.497 4.340 -0.001 0.000 0.210 78 L C 0.935 177.552 176.870 -0.422 0.000 1.081 78 L CA 1.817 56.488 54.840 -0.283 0.000 0.752 78 L CB -0.627 41.178 42.059 -0.424 0.000 0.896 78 L HN 0.462 nan 8.230 nan 0.000 0.433 79 F N -2.390 117.597 119.950 0.063 0.000 2.772 79 F HA 0.217 4.744 4.527 -0.001 0.000 0.302 79 F C 1.508 177.325 175.800 0.029 0.000 1.136 79 F CA -0.088 57.927 58.000 0.025 0.000 1.322 79 F CB 0.069 39.082 39.000 0.021 0.000 0.967 79 F HN -0.163 nan 8.300 nan 0.000 0.513 80 V N 1.174 121.177 119.914 0.149 0.000 2.358 80 V HA -0.224 3.896 4.120 -0.001 0.000 0.246 80 V C 2.027 178.165 176.094 0.073 0.000 1.047 80 V CA 2.764 65.127 62.300 0.105 0.000 1.035 80 V CB -0.059 31.807 31.823 0.070 0.000 0.658 80 V HN 0.449 nan 8.190 nan 0.000 0.452 81 D N -0.905 119.529 120.400 0.057 0.000 2.262 81 D HA 0.101 4.741 4.640 -0.001 0.000 0.212 81 D C 0.643 176.972 176.300 0.049 0.000 0.964 81 D CA 1.074 55.100 54.000 0.044 0.000 0.875 81 D CB 0.631 41.449 40.800 0.030 0.000 0.996 81 D HN 0.405 nan 8.370 nan 0.000 0.497 82 V N -0.336 119.615 119.914 0.062 0.000 3.204 82 V HA 0.427 4.546 4.120 -0.001 0.000 0.298 82 V C -1.914 174.238 176.094 0.097 0.000 1.328 82 V CA -1.030 61.306 62.300 0.061 0.000 1.035 82 V CB 2.542 34.394 31.823 0.048 0.000 1.095 82 V HN 0.056 nan 8.190 nan 0.000 0.442 83 I N 5.139 125.725 120.570 0.027 0.000 2.436 83 I HA 0.596 4.765 4.170 -0.001 0.000 0.289 83 I C -0.769 175.237 176.117 -0.185 0.000 1.010 83 I CA -0.440 60.821 61.300 -0.065 0.000 1.098 83 I CB 1.899 39.602 38.000 -0.494 0.000 1.266 83 I HN 0.901 nan 8.210 nan 0.000 0.434 84 N N 2.317 120.993 118.700 -0.040 0.000 2.853 84 N HA 0.347 5.086 4.740 -0.001 0.000 0.258 84 N C -0.037 175.546 175.510 0.121 0.000 1.444 84 N CA -0.903 52.174 53.050 0.045 0.000 0.837 84 N CB 0.894 39.441 38.487 0.100 0.000 1.489 84 N HN 0.235 nan 8.380 nan 0.000 0.529 85 S N -0.800 115.028 115.700 0.213 0.000 2.353 85 S HA -0.077 4.393 4.470 -0.001 0.000 0.222 85 S C 1.799 176.591 174.600 0.319 0.000 1.035 85 S CA 1.699 60.099 58.200 0.333 0.000 1.025 85 S CB -1.128 62.257 63.200 0.308 0.000 0.902 85 S HN 0.771 nan 8.310 nan 0.000 0.440 86 G N 1.686 110.647 108.800 0.268 0.000 2.440 86 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.218 86 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.218 86 G C 1.474 176.546 174.900 0.286 0.000 1.154 86 G CA 0.601 45.890 45.100 0.314 0.000 0.767 86 G HN 0.425 nan 8.290 nan 0.000 0.552 87 R N -0.246 120.359 120.500 0.176 0.000 2.115 87 R HA 0.152 4.492 4.340 -0.001 0.000 0.226 87 R C 2.514 178.845 176.300 0.052 0.000 1.100 87 R CA 0.692 56.806 56.100 0.023 0.000 0.980 87 R CB -0.272 29.922 30.300 -0.177 0.000 0.875 87 R HN 0.393 nan 8.270 nan 0.000 0.445 88 I N 0.335 121.014 120.570 0.182 0.000 2.546 88 I HA -0.190 3.980 4.170 -0.001 0.000 0.255 88 I C 1.966 178.231 176.117 0.246 0.000 1.163 88 I CA 0.864 62.239 61.300 0.124 0.000 1.457 88 I CB -0.041 37.761 38.000 -0.330 0.000 1.092 88 I HN -0.038 nan 8.210 nan 0.000 0.434 89 V N 0.925 120.970 119.914 0.217 0.000 2.548 89 V HA -0.107 4.013 4.120 -0.001 0.000 0.249 89 V C 2.552 178.473 176.094 -0.288 0.000 1.055 89 V CA 1.887 64.278 62.300 0.153 0.000 1.065 89 V CB -1.039 30.908 31.823 0.207 0.000 0.681 89 V HN 0.537 nan 8.190 nan 0.000 0.462 90 G N -0.669 107.803 108.800 -0.547 0.000 2.422 90 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.218 90 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.218 90 G C 1.517 176.205 174.900 -0.354 0.000 1.140 90 G CA 0.776 45.325 45.100 -0.918 0.000 0.775 90 G HN 0.493 nan 8.290 nan 0.000 0.545 91 F N 0.947 120.707 119.950 -0.318 0.000 2.095 91 F HA 0.004 4.530 4.527 -0.001 0.000 0.298 91 F C 2.129 177.706 175.800 -0.371 0.000 1.104 91 F CA 1.339 59.108 58.000 -0.383 0.000 1.232 91 F CB -0.226 38.543 39.000 -0.385 0.000 0.987 91 F HN 0.112 nan 8.300 nan 0.000 0.475 92 F N 0.441 120.268 119.950 -0.206 0.000 2.259 92 F HA -0.060 4.467 4.527 -0.001 0.000 0.298 92 F C 2.239 177.995 175.800 -0.072 0.000 1.088 92 F CA 1.554 59.396 58.000 -0.263 0.000 1.358 92 F CB -0.764 38.052 39.000 -0.306 0.000 1.040 92 F HN 0.023 nan 8.300 nan 0.000 0.505 93 D N -0.290 120.139 120.400 0.048 0.000 2.224 93 D HA -0.102 4.538 4.640 -0.001 0.000 0.205 93 D C 2.156 178.536 176.300 0.133 0.000 0.965 93 D CA 0.713 54.775 54.000 0.104 0.000 0.852 93 D CB 0.117 40.893 40.800 -0.041 0.000 0.947 93 D HN 0.043 nan 8.370 nan 0.000 0.494 94 V N 0.002 119.881 119.914 -0.057 0.000 2.283 94 V HA -0.061 4.059 4.120 -0.001 0.000 0.243 94 V C 2.558 178.660 176.094 0.013 0.000 1.039 94 V CA 1.839 64.085 62.300 -0.090 0.000 1.016 94 V CB -0.987 30.732 31.823 -0.173 0.000 0.650 94 V HN 0.356 nan 8.190 nan 0.000 0.449 95 G N -0.295 108.471 108.800 -0.055 0.000 2.469 95 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.220 95 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.220 95 G C 1.716 176.648 174.900 0.053 0.000 1.136 95 G CA 1.105 46.181 45.100 -0.040 0.000 0.759 95 G HN 0.451 nan 8.290 nan 0.000 0.562 96 R N -1.090 119.525 120.500 0.192 0.000 2.115 96 R HA -0.082 4.258 4.340 -0.001 0.000 0.230 96 R C 2.205 178.547 176.300 0.070 0.000 1.111 96 R CA 1.123 57.302 56.100 0.131 0.000 0.976 96 R CB -0.429 30.019 30.300 0.246 0.000 0.870 96 R HN 0.450 nan 8.270 nan 0.000 0.445 97 Y N 0.463 120.775 120.300 0.019 0.000 2.200 97 Y HA -0.165 4.385 4.550 -0.000 0.000 0.290 97 Y C 1.921 177.755 175.900 -0.109 0.000 1.137 97 Y CA 1.531 59.632 58.100 0.002 0.000 1.163 97 Y CB -0.068 38.486 38.460 0.158 0.000 0.988 97 Y HN -0.150 nan 8.280 nan 0.000 0.518 98 V N -1.131 118.714 119.914 -0.114 0.000 2.343 98 V HA -0.368 3.752 4.120 -0.001 0.000 0.247 98 V C 2.465 178.306 176.094 -0.422 0.000 1.051 98 V CA 1.893 63.959 62.300 -0.391 0.000 1.036 98 V CB -1.048 30.387 31.823 -0.648 0.000 0.654 98 V HN 0.599 nan 8.190 nan 0.000 0.451 99 C N -0.363 118.750 119.300 -0.312 0.000 2.466 99 C HA -0.073 4.387 4.460 -0.001 0.000 0.278 99 C C 2.663 177.542 174.990 -0.186 0.000 1.288 99 C CA 0.568 59.442 59.018 -0.240 0.000 1.722 99 C CB -0.852 26.810 27.740 -0.129 0.000 2.017 99 C HN 0.608 nan 8.230 nan 0.000 0.488 100 E N 0.424 120.501 120.200 -0.205 0.000 2.076 100 E HA -0.101 4.248 4.350 -0.001 0.000 0.190 100 E C 1.702 178.141 176.600 -0.268 0.000 0.979 100 E CA 0.852 57.135 56.400 -0.195 0.000 0.807 100 E CB -0.040 29.562 29.700 -0.163 0.000 0.761 100 E HN 0.678 nan 8.360 nan 0.000 0.454 101 E N -0.363 119.566 120.200 -0.452 0.000 2.572 101 E HA 0.064 4.414 4.350 -0.001 0.000 0.220 101 E C 1.454 177.826 176.600 -0.379 0.000 0.945 101 E CA 0.151 56.261 56.400 -0.484 0.000 1.070 101 E CB 1.475 30.681 29.700 -0.823 0.000 1.090 101 E HN 0.051 nan 8.360 nan 0.000 0.506 102 V N 0.788 120.492 119.914 -0.349 0.000 3.013 102 V HA 0.145 4.265 4.120 -0.001 0.000 0.238 102 V C 1.052 177.056 176.094 -0.150 0.000 1.161 102 V CA 0.519 62.692 62.300 -0.211 0.000 1.170 102 V CB 0.479 32.155 31.823 -0.244 0.000 0.917 102 V HN 0.073 nan 8.190 nan 0.000 0.478 103 L N -0.181 120.910 121.223 -0.219 0.000 2.387 103 L HA 0.417 4.756 4.340 -0.001 0.000 0.266 103 L C -0.028 176.792 176.870 -0.083 0.000 1.059 103 L CA -0.484 54.254 54.840 -0.171 0.000 0.801 103 L CB 1.528 43.352 42.059 -0.392 0.000 1.223 103 L HN 0.182 nan 8.230 nan 0.000 0.456 104 C N 3.649 122.943 119.300 -0.009 0.000 2.585 104 C HA 0.408 4.868 4.460 -0.001 0.000 0.406 104 C C -1.654 173.370 174.990 0.058 0.000 1.312 104 C CA -1.108 57.918 59.018 0.014 0.000 1.924 104 C CB 0.001 27.756 27.740 0.024 0.000 2.578 104 C HN 0.509 nan 8.230 nan 0.000 0.580 105 P HA 0.418 nan 4.420 nan 0.000 0.281 105 P C 0.469 177.776 177.300 0.012 0.000 1.264 105 P CA 0.889 64.006 63.100 0.028 0.000 0.824 105 P CB 1.186 32.883 31.700 -0.006 0.000 1.092 106 G N -0.672 108.130 108.800 0.002 0.000 2.241 106 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.244 106 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.244 106 G C 0.222 175.117 174.900 -0.008 0.000 0.998 106 G CA 0.390 45.487 45.100 -0.004 0.000 0.621 106 G HN 0.858 nan 8.290 nan 0.000 0.519 107 S N -0.822 114.862 115.700 -0.026 0.000 2.548 107 S HA 0.569 5.039 4.470 -0.001 0.000 0.286 107 S C -1.165 173.346 174.600 -0.149 0.000 1.098 107 S CA -0.450 57.734 58.200 -0.026 0.000 0.930 107 S CB 0.985 64.187 63.200 0.003 0.000 1.070 107 S HN 0.653 nan 8.310 nan 0.000 0.480 108 W N 6.623 127.757 121.300 -0.276 0.000 2.228 108 W HA 0.295 4.954 4.660 -0.001 0.000 0.364 108 W C 0.368 176.801 176.519 -0.143 0.000 0.917 108 W CA -0.359 56.752 57.345 -0.391 0.000 1.513 108 W CB 0.309 29.630 29.460 -0.232 0.000 1.494 108 W HN 0.818 nan 8.180 nan 0.000 0.346 109 T N 0.887 115.304 114.554 -0.227 0.000 2.771 109 T HA 0.055 4.405 4.350 -0.001 0.000 0.290 109 T C 1.165 175.807 174.700 -0.096 0.000 1.005 109 T CA 0.142 62.227 62.100 -0.026 0.000 0.944 109 T CB 1.222 70.137 68.868 0.077 0.000 1.147 109 T HN 0.355 nan 8.240 nan 0.000 0.534 110 E N 0.266 120.465 120.200 -0.001 0.000 2.274 110 E HA -0.035 4.315 4.350 -0.001 0.000 0.194 110 E C 1.747 178.346 176.600 -0.002 0.000 0.996 110 E CA 0.675 57.082 56.400 0.012 0.000 0.840 110 E CB -0.224 29.496 29.700 0.033 0.000 0.772 110 E HN 0.618 nan 8.360 nan 0.000 0.491 111 D N -0.001 120.399 120.400 0.001 0.000 2.183 111 D HA -0.096 4.544 4.640 -0.001 0.000 0.203 111 D C 1.671 177.952 176.300 -0.031 0.000 0.969 111 D CA 0.786 54.826 54.000 0.067 0.000 0.842 111 D CB -0.122 40.748 40.800 0.118 0.000 0.957 111 D HN 0.355 nan 8.370 nan 0.000 0.484 112 H N 1.269 120.124 119.070 -0.358 0.000 2.353 112 H HA -0.005 4.551 4.556 -0.001 0.000 0.300 112 H C 1.948 176.960 175.328 -0.527 0.000 1.090 112 H CA 1.123 56.744 56.048 -0.713 0.000 1.327 112 H CB 0.092 28.881 29.762 -1.621 0.000 1.383 112 H HN 0.207 nan 8.280 nan 0.000 0.508 113 E N 0.158 120.231 120.200 -0.213 0.000 2.204 113 E HA -0.140 4.209 4.350 -0.001 0.000 0.195 113 E C 2.059 178.750 176.600 0.152 0.000 0.990 113 E CA 0.549 57.043 56.400 0.156 0.000 0.821 113 E CB -0.026 29.818 29.700 0.240 0.000 0.750 113 E HN 0.443 nan 8.360 nan 0.000 0.477 114 L N 0.900 122.191 121.223 0.113 0.000 2.095 114 L HA -0.083 4.256 4.340 -0.001 0.000 0.204 114 L C 2.376 179.383 176.870 0.228 0.000 1.080 114 L CA 0.522 55.455 54.840 0.154 0.000 0.759 114 L CB -0.016 42.123 42.059 0.134 0.000 0.914 114 L HN 0.186 nan 8.230 nan 0.000 0.439 115 L N -0.061 121.291 121.223 0.215 0.000 2.017 115 L HA -0.273 4.067 4.340 -0.001 0.000 0.208 115 L C 2.415 179.377 176.870 0.154 0.000 1.073 115 L CA 1.824 56.743 54.840 0.131 0.000 0.745 115 L CB -0.612 41.352 42.059 -0.158 0.000 0.894 115 L HN 0.493 nan 8.230 nan 0.000 0.432 116 N N 0.218 119.024 118.700 0.176 0.000 2.043 116 N HA -0.247 4.493 4.740 -0.001 0.000 0.193 116 N C 1.333 177.000 175.510 0.262 0.000 1.037 116 N CA 2.154 55.365 53.050 0.267 0.000 0.851 116 N CB -0.149 38.593 38.487 0.424 0.000 1.027 116 N HN 0.358 nan 8.380 nan 0.000 0.422 117 D N 0.619 121.163 120.400 0.241 0.000 2.123 117 D HA -0.143 4.497 4.640 -0.001 0.000 0.196 117 D C 2.097 178.548 176.300 0.251 0.000 0.992 117 D CA 0.654 54.789 54.000 0.225 0.000 0.833 117 D CB -0.966 39.917 40.800 0.138 0.000 0.954 117 D HN 0.347 nan 8.370 nan 0.000 0.455 118 C N 0.604 120.051 119.300 0.246 0.000 2.413 118 C HA -0.125 4.335 4.460 -0.001 0.000 0.277 118 C C 2.823 178.079 174.990 0.443 0.000 1.228 118 C CA 0.753 59.961 59.018 0.317 0.000 1.731 118 C CB -1.068 26.855 27.740 0.305 0.000 2.042 118 C HN 0.289 nan 8.230 nan 0.000 0.468 119 M N -0.112 119.706 119.600 0.364 0.000 2.159 119 M HA -0.125 4.355 4.480 -0.001 0.000 0.263 119 M C 2.123 178.688 176.300 0.442 0.000 1.063 119 M CA 2.192 57.697 55.300 0.342 0.000 1.110 119 M CB -0.701 31.910 32.600 0.017 0.000 1.374 119 M HN 0.472 nan 8.290 nan 0.000 0.411 120 T N -1.405 113.362 114.554 0.354 0.000 2.777 120 T HA -0.156 4.194 4.350 -0.001 0.000 0.266 120 T C 1.571 176.482 174.700 0.353 0.000 1.040 120 T CA 1.374 63.671 62.100 0.328 0.000 1.141 120 T CB -0.348 68.690 68.868 0.283 0.000 0.868 120 T HN 0.376 nan 8.240 nan 0.000 0.444 121 H N -0.295 118.927 119.070 0.254 0.000 2.326 121 H HA 0.108 4.663 4.556 -0.001 0.000 0.301 121 H C 1.786 177.212 175.328 0.163 0.000 1.081 121 H CA 1.321 57.485 56.048 0.192 0.000 1.334 121 H CB -0.393 29.482 29.762 0.187 0.000 1.385 121 H HN 0.298 nan 8.280 nan 0.000 0.504 122 F N -0.536 119.573 119.950 0.265 0.000 2.102 122 F HA -0.194 4.333 4.527 -0.001 0.000 0.298 122 F C 2.219 177.947 175.800 -0.119 0.000 1.105 122 F CA 1.258 59.324 58.000 0.110 0.000 1.239 122 F CB -0.499 38.638 39.000 0.228 0.000 0.991 122 F HN 0.166 nan 8.300 nan 0.000 0.474 123 F N 0.535 120.470 119.950 -0.025 0.000 2.120 123 F HA -0.256 4.271 4.527 -0.001 0.000 0.300 123 F C 2.022 177.635 175.800 -0.311 0.000 1.095 123 F CA 1.938 59.742 58.000 -0.328 0.000 1.249 123 F CB -0.401 38.505 39.000 -0.156 0.000 0.995 123 F HN -0.054 nan 8.300 nan 0.000 0.480 124 I N -0.177 120.437 120.570 0.073 0.000 2.277 124 I HA -0.180 3.989 4.170 -0.001 0.000 0.243 124 I C 2.229 178.214 176.117 -0.220 0.000 1.094 124 I CA 0.761 62.033 61.300 -0.046 0.000 1.393 124 I CB -0.513 37.523 38.000 0.060 0.000 1.078 124 I HN 0.032 nan 8.210 nan 0.000 0.417 125 E N 0.993 121.046 120.200 -0.244 0.000 2.171 125 E HA -0.195 4.155 4.350 -0.001 0.000 0.197 125 E C 1.061 177.436 176.600 -0.373 0.000 0.997 125 E CA 1.076 57.302 56.400 -0.290 0.000 0.810 125 E CB -0.417 29.102 29.700 -0.302 0.000 0.738 125 E HN 0.578 nan 8.360 nan 0.000 0.467 126 N N 1.115 119.508 118.700 -0.512 0.000 2.251 126 N HA 0.007 4.746 4.740 -0.001 0.000 0.217 126 N C -0.492 174.706 175.510 -0.520 0.000 1.124 126 N CA -0.086 52.632 53.050 -0.553 0.000 0.843 126 N CB 0.344 38.377 38.487 -0.756 0.000 1.024 126 N HN 0.092 nan 8.380 nan 0.000 0.501 127 N N 1.031 119.448 118.700 -0.472 0.000 2.710 127 N HA -0.183 4.556 4.740 -0.001 0.000 0.249 127 N C 0.710 175.877 175.510 -0.572 0.000 1.059 127 N CA 0.219 53.005 53.050 -0.440 0.000 0.720 127 N CB -1.153 37.168 38.487 -0.278 0.000 0.983 127 N HN 0.226 nan 8.380 nan 0.000 0.544 128 L N 0.402 121.029 121.223 -0.993 0.000 2.265 128 L HA -0.055 4.285 4.340 -0.001 0.000 0.215 128 L C 2.611 178.886 176.870 -0.991 0.000 1.117 128 L CA 1.380 55.496 54.840 -1.206 0.000 0.782 128 L CB -0.406 40.482 42.059 -1.952 0.000 0.914 128 L HN 0.487 nan 8.230 nan 0.000 0.441 129 M N -2.334 116.648 119.600 -1.030 0.000 2.319 129 M HA -0.063 4.416 4.480 -0.001 0.000 0.265 129 M C 1.609 177.745 176.300 -0.274 0.000 1.068 129 M CA 1.393 56.270 55.300 -0.705 0.000 1.118 129 M CB -1.445 30.414 32.600 -1.235 0.000 1.395 129 M HN 0.131 nan 8.290 nan 0.000 0.435 130 N N 1.526 120.055 118.700 -0.286 0.000 2.205 130 N HA -0.164 4.575 4.740 -0.001 0.000 0.186 130 N C 1.219 176.576 175.510 -0.255 0.000 1.015 130 N CA 1.646 54.542 53.050 -0.255 0.000 0.862 130 N CB -0.661 37.612 38.487 -0.358 0.000 0.986 130 N HN 0.677 nan 8.380 nan 0.000 0.429 131 H N -2.379 116.636 119.070 -0.092 0.000 2.553 131 H HA 0.216 4.772 4.556 -0.001 0.000 0.265 131 H C 0.159 175.628 175.328 0.234 0.000 0.964 131 H CA 0.092 56.157 56.048 0.030 0.000 1.156 131 H CB 0.051 29.805 29.762 -0.013 0.000 1.411 131 H HN 0.062 nan 8.280 nan 0.000 0.558 132 F N 2.322 122.283 119.950 0.018 0.000 2.798 132 F HA 0.241 4.768 4.527 -0.001 0.000 0.291 132 F C -1.569 174.321 175.800 0.149 0.000 1.174 132 F CA -2.650 55.402 58.000 0.087 0.000 1.392 132 F CB 0.704 39.770 39.000 0.110 0.000 0.966 132 F HN 0.122 nan 8.300 nan 0.000 0.509 133 P HA -0.030 nan 4.420 nan 0.000 0.262 133 P C 1.698 179.022 177.300 0.040 0.000 1.304 133 P CA 0.409 63.578 63.100 0.116 0.000 0.859 133 P CB 0.621 32.366 31.700 0.074 0.000 1.310 134 L N 0.884 122.107 121.223 -0.001 0.000 1.925 134 L HA 0.024 4.364 4.340 -0.001 0.000 0.214 134 L C 0.792 177.573 176.870 -0.147 0.000 1.091 134 L CA 2.319 57.118 54.840 -0.069 0.000 0.768 134 L CB -0.730 41.267 42.059 -0.105 0.000 0.887 134 L HN 0.163 nan 8.230 nan 0.000 0.433 135 E N 0.000 119.972 120.200 -0.381 0.000 2.725 135 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 135 E CA 0.000 56.205 56.400 -0.325 0.000 0.976 135 E CB 0.000 29.608 29.700 -0.154 0.000 0.812 135 E HN 0.000 nan 8.360 nan 0.000 0.440