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 3gtk_1_H DATA FIRST_RESID 1 DATA SEQUENCE MSNTLFDDIF QVSEVDPGRY NKVCRIEAAS TTQDQCKLTL DINVELFPVA DATA SEQUENCE AQDSLTVTIA SSLXXXXXXX XXXSATRSWR PPQAGDRSLA DDYDYVMYGT DATA SEQUENCE AYKFEEVSKD LIAVYYSFGG LLMRLEGNYR NLNNLKQENA YLLIRR 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 0.000 176.314 176.300 0.024 0.000 1.140 1 M CA 0.000 55.316 55.300 0.026 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 S N 0.396 116.107 115.700 0.018 0.000 3.070 2 S HA 0.840 5.310 4.470 0.000 0.000 0.320 2 S C -0.536 174.068 174.600 0.007 0.000 1.215 2 S CA -0.848 57.356 58.200 0.008 0.000 0.956 2 S CB 1.810 65.011 63.200 0.001 0.000 1.337 2 S HN 0.572 nan 8.310 nan 0.000 0.639 3 N N 0.076 118.774 118.700 -0.003 0.000 4.833 3 N HA -0.128 4.612 4.740 0.000 0.000 0.359 3 N C -0.732 174.781 175.510 0.006 0.000 1.892 3 N CA 0.958 54.010 53.050 0.003 0.000 2.750 3 N CB -0.913 37.581 38.487 0.013 0.000 0.450 3 N HN 0.725 nan 8.380 nan 0.000 0.700 4 T N 2.344 116.903 114.554 0.009 0.000 2.788 4 T HA 0.263 4.613 4.350 0.000 0.000 0.333 4 T C 1.583 176.307 174.700 0.040 0.000 1.090 4 T CA 0.503 62.611 62.100 0.015 0.000 1.094 4 T CB 0.335 69.211 68.868 0.013 0.000 0.999 4 T HN 0.433 nan 8.240 nan 0.000 0.549 5 L N -0.822 120.439 121.223 0.064 0.000 2.885 5 L HA 0.503 4.843 4.340 0.000 0.000 0.251 5 L C -0.219 176.766 176.870 0.191 0.000 1.071 5 L CA -0.056 54.847 54.840 0.104 0.000 0.956 5 L CB 0.620 42.740 42.059 0.101 0.000 1.483 5 L HN 0.605 nan 8.230 nan 0.000 0.525 6 F N 0.083 120.043 119.950 0.016 0.000 2.703 6 F HA 0.589 5.116 4.527 -0.000 0.000 0.308 6 F C -2.237 173.599 175.800 0.061 0.000 1.126 6 F CA -1.010 57.008 58.000 0.031 0.000 0.959 6 F CB 1.692 40.694 39.000 0.003 0.000 1.297 6 F HN -0.133 nan 8.300 nan 0.000 0.441 7 D N 2.662 122.367 120.400 -1.159 0.000 2.837 7 D HA 0.538 5.178 4.640 0.000 0.000 0.220 7 D C -2.151 173.595 176.300 -0.924 0.000 1.236 7 D CA 0.152 53.607 54.000 -0.909 0.000 0.838 7 D CB 2.146 42.767 40.800 -0.298 0.000 1.647 7 D HN 0.705 nan 8.370 nan 0.000 0.486 8 D N 1.014 121.116 120.400 -0.496 0.000 2.755 8 D HA 0.407 5.047 4.640 0.000 0.000 0.277 8 D C -1.344 174.935 176.300 -0.036 0.000 1.261 8 D CA -0.367 53.529 54.000 -0.174 0.000 0.759 8 D CB 1.435 42.203 40.800 -0.053 0.000 1.279 8 D HN 0.371 nan 8.370 nan 0.000 0.420 9 I N 2.114 122.586 120.570 -0.164 0.000 2.355 9 I HA 0.409 4.579 4.170 0.000 0.000 0.288 9 I C -0.600 175.399 176.117 -0.197 0.000 0.999 9 I CA -0.524 60.742 61.300 -0.057 0.000 1.163 9 I CB 0.745 38.725 38.000 -0.034 0.000 1.316 9 I HN 0.123 nan 8.210 nan 0.000 0.454 10 F N 3.591 123.579 119.950 0.063 0.000 2.523 10 F HA 0.520 5.047 4.527 0.000 0.000 0.329 10 F C 0.252 176.085 175.800 0.056 0.000 1.061 10 F CA -0.727 57.314 58.000 0.069 0.000 0.967 10 F CB 1.541 40.586 39.000 0.075 0.000 1.218 10 F HN 0.325 nan 8.300 nan 0.000 0.480 11 Q N 1.459 121.406 119.800 0.245 0.000 2.339 11 Q HA 0.491 4.831 4.340 0.000 0.000 0.268 11 Q C -1.600 174.484 176.000 0.139 0.000 1.027 11 Q CA -0.531 55.360 55.803 0.147 0.000 0.759 11 Q CB 1.543 30.336 28.738 0.091 0.000 1.244 11 Q HN 0.519 nan 8.270 nan 0.000 0.464 12 V N 4.003 123.986 119.914 0.115 0.000 2.493 12 V HA 0.049 4.169 4.120 0.000 0.000 0.292 12 V C 0.916 177.052 176.094 0.070 0.000 1.016 12 V CA 1.443 63.796 62.300 0.088 0.000 1.097 12 V CB 0.701 32.569 31.823 0.075 0.000 0.947 12 V HN 1.040 nan 8.190 nan 0.000 0.479 13 S N 2.735 118.474 115.700 0.065 0.000 2.593 13 S HA 0.278 4.748 4.470 0.000 0.000 0.235 13 S C 0.306 174.933 174.600 0.044 0.000 1.059 13 S CA -0.159 58.073 58.200 0.054 0.000 0.953 13 S CB 0.448 63.683 63.200 0.058 0.000 0.897 13 S HN 0.757 nan 8.310 nan 0.000 0.507 14 E N 0.452 120.679 120.200 0.044 0.000 2.349 14 E HA 0.367 4.717 4.350 0.000 0.000 0.290 14 E C -2.053 174.571 176.600 0.040 0.000 0.901 14 E CA -0.505 55.918 56.400 0.039 0.000 0.800 14 E CB 2.337 32.060 29.700 0.039 0.000 1.303 14 E HN 0.115 nan 8.360 nan 0.000 0.397 15 V N 4.613 124.550 119.914 0.038 0.000 2.259 15 V HA 0.312 4.432 4.120 0.000 0.000 0.267 15 V C -1.007 175.113 176.094 0.044 0.000 1.051 15 V CA -0.361 61.963 62.300 0.040 0.000 0.830 15 V CB 1.025 32.869 31.823 0.035 0.000 1.080 15 V HN 0.646 nan 8.190 nan 0.000 0.467 16 D N 8.621 129.052 120.400 0.052 0.000 2.347 16 D HA 0.432 5.072 4.640 0.000 0.000 0.235 16 D C -2.475 173.869 176.300 0.074 0.000 1.149 16 D CA -2.027 52.006 54.000 0.055 0.000 0.850 16 D CB 1.899 42.732 40.800 0.054 0.000 1.061 16 D HN 0.399 nan 8.370 nan 0.000 0.487 17 P HA 0.270 nan 4.420 nan 0.000 0.251 17 P C 0.233 177.571 177.300 0.064 0.000 1.718 17 P CA -0.623 62.530 63.100 0.088 0.000 1.119 17 P CB 0.670 32.410 31.700 0.066 0.000 1.762 18 G N 3.628 112.478 108.800 0.083 0.000 2.916 18 G HA2 0.029 3.989 3.960 0.000 0.000 0.280 18 G HA3 0.029 3.989 3.960 0.000 0.000 0.280 18 G C 0.503 175.296 174.900 -0.178 0.000 0.758 18 G CA -0.452 44.644 45.100 -0.006 0.000 1.993 18 G HN 0.294 nan 8.290 nan 0.000 0.564 19 R N -0.564 119.843 120.500 -0.155 0.000 3.333 19 R HA -0.181 4.159 4.340 0.000 0.000 0.256 19 R C -0.974 175.078 176.300 -0.413 0.000 1.010 19 R CA 0.941 56.895 56.100 -0.243 0.000 0.680 19 R CB -2.303 27.833 30.300 -0.273 0.000 1.102 19 R HN 0.705 nan 8.270 nan 0.000 0.440 20 Y N -1.699 118.608 120.300 0.012 0.000 2.609 20 Y HA 0.374 4.924 4.550 -0.000 0.000 0.342 20 Y C 1.364 177.272 175.900 0.013 0.000 1.058 20 Y CA -1.039 57.069 58.100 0.013 0.000 1.055 20 Y CB 1.586 40.057 38.460 0.018 0.000 1.292 20 Y HN -0.162 nan 8.280 nan 0.000 0.476 21 N N -0.314 118.523 118.700 0.228 0.000 2.474 21 N HA 0.059 4.799 4.740 0.000 0.000 0.224 21 N C 0.369 175.927 175.510 0.080 0.000 1.092 21 N CA 0.395 53.516 53.050 0.117 0.000 0.844 21 N CB 0.435 38.968 38.487 0.078 0.000 1.381 21 N HN 0.526 nan 8.380 nan 0.000 0.458 22 K N 0.924 121.361 120.400 0.061 0.000 2.437 22 K HA 0.264 4.584 4.320 0.000 0.000 0.198 22 K C -0.299 176.285 176.600 -0.028 0.000 1.024 22 K CA 0.118 56.411 56.287 0.009 0.000 1.148 22 K CB 1.258 33.754 32.500 -0.007 0.000 0.860 22 K HN -0.119 nan 8.250 nan 0.000 0.515 23 V N -0.028 119.871 119.914 -0.025 0.000 3.178 23 V HA 0.291 4.411 4.120 0.000 0.000 0.302 23 V C -1.321 174.796 176.094 0.038 0.000 1.262 23 V CA -0.840 61.424 62.300 -0.059 0.000 1.030 23 V CB 2.516 34.178 31.823 -0.269 0.000 1.074 23 V HN 0.157 nan 8.190 nan 0.000 0.438 24 C N 2.268 121.595 119.300 0.046 0.000 2.994 24 C HA 0.662 5.122 4.460 0.000 0.000 0.305 24 C C -0.298 174.734 174.990 0.069 0.000 1.251 24 C CA -0.936 58.129 59.018 0.079 0.000 1.478 24 C CB 2.146 29.929 27.740 0.071 0.000 1.922 24 C HN 0.944 nan 8.230 nan 0.000 0.472 25 R N 1.729 122.278 120.500 0.083 0.000 2.229 25 R HA 0.701 5.041 4.340 0.000 0.000 0.332 25 R C -1.000 175.332 176.300 0.053 0.000 0.989 25 R CA -0.305 55.836 56.100 0.069 0.000 0.842 25 R CB 0.608 30.957 30.300 0.082 0.000 1.119 25 R HN 0.662 nan 8.270 nan 0.000 0.456 26 I N 2.876 123.467 120.570 0.036 0.000 2.377 26 I HA 0.309 4.479 4.170 0.000 0.000 0.293 26 I C -0.986 175.146 176.117 0.024 0.000 0.987 26 I CA -0.627 60.690 61.300 0.029 0.000 1.185 26 I CB 1.717 39.726 38.000 0.016 0.000 1.341 26 I HN 0.619 nan 8.210 nan 0.000 0.455 27 E N 6.050 126.271 120.200 0.035 0.000 2.073 27 E HA 0.764 5.114 4.350 0.000 0.000 0.269 27 E C -1.400 175.233 176.600 0.055 0.000 0.917 27 E CA -0.406 56.018 56.400 0.040 0.000 0.757 27 E CB 1.017 30.744 29.700 0.045 0.000 1.111 27 E HN 0.711 nan 8.360 nan 0.000 0.410 28 A N 2.782 125.640 122.820 0.063 0.000 2.401 28 A HA 0.912 5.232 4.320 0.000 0.000 0.310 28 A C -0.759 176.954 177.584 0.215 0.000 1.075 28 A CA -0.197 51.914 52.037 0.124 0.000 0.746 28 A CB 1.575 20.641 19.000 0.110 0.000 1.277 28 A HN 0.657 nan 8.150 nan 0.000 0.425 29 A N 0.422 123.398 122.820 0.259 0.000 2.373 29 A HA 0.914 5.234 4.320 0.000 0.000 0.291 29 A C 0.392 178.127 177.584 0.251 0.000 1.171 29 A CA 0.079 52.275 52.037 0.266 0.000 0.922 29 A CB 0.806 19.886 19.000 0.133 0.000 1.400 29 A HN 1.789 nan 8.150 nan 0.000 0.474 30 S N -1.369 114.360 115.700 0.049 0.000 2.690 30 S HA 0.670 5.140 4.470 0.000 0.000 0.291 30 S C -0.422 174.101 174.600 -0.128 0.000 1.138 30 S CA -0.217 57.852 58.200 -0.218 0.000 1.013 30 S CB 1.199 64.287 63.200 -0.187 0.000 1.053 30 S HN 0.727 nan 8.310 nan 0.000 0.539 31 T N 2.685 117.134 114.554 -0.176 0.000 2.779 31 T HA 0.490 4.840 4.350 0.000 0.000 0.280 31 T C 0.353 175.003 174.700 -0.084 0.000 0.987 31 T CA 0.072 62.114 62.100 -0.096 0.000 0.966 31 T CB 1.028 69.846 68.868 -0.083 0.000 0.933 31 T HN 0.914 nan 8.240 nan 0.000 0.442 32 T N 1.842 116.363 114.554 -0.054 0.000 8.985 32 T HA -0.220 4.130 4.350 0.000 0.000 0.339 32 T C 1.180 175.849 174.700 -0.052 0.000 1.929 32 T CA 1.240 63.311 62.100 -0.049 0.000 2.929 32 T CB -0.893 67.943 68.868 -0.054 0.000 2.454 32 T HN 0.696 nan 8.240 nan 0.000 1.140 33 Q N 1.256 121.025 119.800 -0.052 0.000 2.280 33 Q HA 0.166 4.506 4.340 0.000 0.000 0.202 33 Q C 0.928 176.931 176.000 0.005 0.000 0.903 33 Q CA 0.467 56.253 55.803 -0.029 0.000 0.948 33 Q CB 0.107 28.850 28.738 0.009 0.000 1.058 33 Q HN 0.618 nan 8.270 nan 0.000 0.493 34 D N 1.896 122.294 120.400 -0.003 0.000 4.187 34 D HA -0.299 4.341 4.640 0.000 0.000 0.202 34 D C 0.512 176.831 176.300 0.030 0.000 0.687 34 D CA 2.164 56.170 54.000 0.011 0.000 1.000 34 D CB -1.028 39.777 40.800 0.008 0.000 0.446 34 D HN 0.532 nan 8.370 nan 0.000 0.398 35 Q N 0.889 120.711 119.800 0.038 0.000 2.465 35 Q HA 0.359 4.699 4.340 0.000 0.000 0.237 35 Q C -0.331 175.710 176.000 0.069 0.000 1.288 35 Q CA -0.095 55.736 55.803 0.047 0.000 0.888 35 Q CB 0.097 28.858 28.738 0.039 0.000 1.570 35 Q HN 0.491 nan 8.270 nan 0.000 0.532 36 C N 4.276 123.624 119.300 0.080 0.000 3.029 36 C HA 0.432 4.892 4.460 0.000 0.000 0.396 36 C C -1.283 173.804 174.990 0.162 0.000 1.072 36 C CA -0.603 58.485 59.018 0.117 0.000 1.269 36 C CB 0.721 28.547 27.740 0.143 0.000 1.684 36 C HN 1.031 nan 8.230 nan 0.000 0.510 37 K N 4.005 124.490 120.400 0.142 0.000 2.340 37 K HA 0.921 5.241 4.320 0.000 0.000 0.244 37 K C -1.676 174.994 176.600 0.117 0.000 0.973 37 K CA -0.877 55.504 56.287 0.156 0.000 0.828 37 K CB 2.266 34.820 32.500 0.090 0.000 1.226 37 K HN 0.510 nan 8.250 nan 0.000 0.437 38 L N 0.676 121.947 121.223 0.079 0.000 2.470 38 L HA 0.405 4.745 4.340 0.000 0.000 0.268 38 L C -1.611 175.228 176.870 -0.053 0.000 0.964 38 L CA 0.118 54.920 54.840 -0.063 0.000 0.839 38 L CB 2.515 44.380 42.059 -0.323 0.000 1.276 38 L HN 0.824 nan 8.230 nan 0.000 0.403 39 T N 6.137 120.665 114.554 -0.042 0.000 2.893 39 T HA 0.622 4.972 4.350 0.000 0.000 0.324 39 T C -0.896 173.807 174.700 0.005 0.000 1.082 39 T CA -0.197 61.901 62.100 -0.003 0.000 0.983 39 T CB 0.727 69.612 68.868 0.029 0.000 1.005 39 T HN 0.455 nan 8.240 nan 0.000 0.475 40 L N 2.500 123.717 121.223 -0.011 0.000 2.354 40 L HA 0.694 5.034 4.340 0.000 0.000 0.264 40 L C -1.283 175.592 176.870 0.008 0.000 1.008 40 L CA -0.585 54.251 54.840 -0.008 0.000 0.819 40 L CB 2.017 44.017 42.059 -0.099 0.000 1.339 40 L HN 0.318 nan 8.230 nan 0.000 0.420 41 D N 4.337 124.755 120.400 0.029 0.000 2.274 41 D HA 0.420 5.060 4.640 0.000 0.000 0.239 41 D C -0.630 175.665 176.300 -0.007 0.000 1.104 41 D CA 0.150 54.167 54.000 0.028 0.000 0.840 41 D CB 1.458 42.291 40.800 0.055 0.000 1.100 41 D HN 0.238 nan 8.370 nan 0.000 0.477 42 I N 2.649 123.231 120.570 0.021 0.000 2.410 42 I HA 0.093 4.263 4.170 0.000 0.000 0.286 42 I C 0.345 176.550 176.117 0.145 0.000 1.009 42 I CA -0.807 60.546 61.300 0.088 0.000 1.111 42 I CB 1.220 39.266 38.000 0.076 0.000 1.262 42 I HN 0.184 nan 8.210 nan 0.000 0.443 43 N N 6.245 125.057 118.700 0.187 0.000 2.423 43 N HA -0.010 4.730 4.740 0.000 0.000 0.275 43 N C 0.611 176.205 175.510 0.140 0.000 1.283 43 N CA 0.405 53.518 53.050 0.104 0.000 0.932 43 N CB 1.079 39.593 38.487 0.046 0.000 1.185 43 N HN 0.403 nan 8.380 nan 0.000 0.483 44 V N 3.576 123.545 119.914 0.092 0.000 3.235 44 V HA -0.039 4.081 4.120 0.000 0.000 0.259 44 V C 2.124 178.238 176.094 0.034 0.000 1.133 44 V CA 0.733 63.080 62.300 0.078 0.000 1.128 44 V CB -0.545 31.308 31.823 0.049 0.000 0.757 44 V HN 0.722 nan 8.190 nan 0.000 0.469 45 E N 0.192 120.407 120.200 0.024 0.000 2.209 45 E HA -0.200 4.150 4.350 0.000 0.000 0.196 45 E C 1.941 178.540 176.600 -0.002 0.000 0.993 45 E CA 1.296 57.700 56.400 0.006 0.000 0.819 45 E CB 0.115 29.816 29.700 0.002 0.000 0.745 45 E HN 0.584 nan 8.360 nan 0.000 0.477 46 L N -1.117 120.106 121.223 0.001 0.000 2.356 46 L HA 0.138 4.478 4.340 0.000 0.000 0.193 46 L C 0.766 177.670 176.870 0.057 0.000 1.087 46 L CA -0.016 54.817 54.840 -0.011 0.000 0.817 46 L CB 0.215 42.221 42.059 -0.089 0.000 1.035 46 L HN 0.013 nan 8.230 nan 0.000 0.482 47 F N 2.744 122.656 119.950 -0.062 0.000 2.311 47 F HA 0.454 4.981 4.527 -0.000 0.000 0.371 47 F C -2.476 173.383 175.800 0.098 0.000 1.083 47 F CA -3.048 54.979 58.000 0.045 0.000 1.113 47 F CB 0.685 39.788 39.000 0.172 0.000 1.349 47 F HN -0.233 nan 8.300 nan 0.000 0.470 48 P HA 0.148 nan 4.420 nan 0.000 0.271 48 P C -1.106 175.952 177.300 -0.402 0.000 1.220 48 P CA -0.009 62.930 63.100 -0.268 0.000 0.768 48 P CB 1.244 32.817 31.700 -0.212 0.000 0.848 49 V N 3.306 123.123 119.914 -0.160 0.000 2.349 49 V HA 0.541 4.661 4.120 0.000 0.000 0.284 49 V C 0.435 176.505 176.094 -0.041 0.000 1.014 49 V CA -0.816 61.432 62.300 -0.087 0.000 0.826 49 V CB 0.995 32.847 31.823 0.047 0.000 1.009 49 V HN 0.637 nan 8.190 nan 0.000 0.431 50 A N 3.952 126.743 122.820 -0.049 0.000 2.287 50 A HA 0.877 5.197 4.320 0.000 0.000 0.273 50 A C 0.684 178.272 177.584 0.006 0.000 1.091 50 A CA 0.172 52.198 52.037 -0.019 0.000 0.817 50 A CB 0.724 19.709 19.000 -0.025 0.000 1.069 50 A HN 1.255 nan 8.150 nan 0.000 0.492 51 A N -0.100 122.729 122.820 0.014 0.000 2.366 51 A HA 0.498 4.818 4.320 0.000 0.000 0.249 51 A C 0.657 178.256 177.584 0.026 0.000 1.084 51 A CA 0.482 52.534 52.037 0.025 0.000 0.794 51 A CB -0.102 18.913 19.000 0.025 0.000 1.034 51 A HN 1.403 nan 8.150 nan 0.000 0.491 52 Q N -0.273 119.548 119.800 0.034 0.000 2.459 52 Q HA -0.166 4.174 4.340 0.000 0.000 0.314 52 Q C -1.063 174.961 176.000 0.039 0.000 1.432 52 Q CA 0.845 56.669 55.803 0.036 0.000 0.823 52 Q CB -1.055 27.698 28.738 0.027 0.000 1.124 52 Q HN 0.894 nan 8.270 nan 0.000 0.392 53 D N -0.493 119.939 120.400 0.053 0.000 2.689 53 D HA 0.669 5.310 4.640 0.000 0.000 0.255 53 D C -0.470 175.881 176.300 0.084 0.000 1.113 53 D CA 0.191 54.229 54.000 0.064 0.000 1.115 53 D CB 1.494 42.336 40.800 0.071 0.000 1.334 53 D HN 0.276 nan 8.370 nan 0.000 0.621 54 S N -0.230 115.530 115.700 0.100 0.000 2.575 54 S HA 0.725 5.195 4.470 0.000 0.000 0.278 54 S C -1.223 173.463 174.600 0.145 0.000 1.139 54 S CA -0.910 57.359 58.200 0.116 0.000 0.954 54 S CB 0.512 63.763 63.200 0.085 0.000 1.054 54 S HN 0.322 nan 8.310 nan 0.000 0.483 55 L N 2.043 123.371 121.223 0.175 0.000 2.385 55 L HA 0.585 4.925 4.340 0.000 0.000 0.273 55 L C -0.446 176.540 176.870 0.192 0.000 0.990 55 L CA -0.947 53.997 54.840 0.173 0.000 0.821 55 L CB 2.241 44.385 42.059 0.141 0.000 1.279 55 L HN 0.665 nan 8.230 nan 0.000 0.412 56 T N 1.936 116.588 114.554 0.163 0.000 2.727 56 T HA 0.361 4.711 4.350 0.000 0.000 0.295 56 T C 0.054 174.851 174.700 0.163 0.000 0.915 56 T CA -0.342 61.865 62.100 0.178 0.000 1.066 56 T CB 1.213 70.186 68.868 0.173 0.000 0.891 56 T HN 0.235 nan 8.240 nan 0.000 0.516 57 V N 4.527 124.534 119.914 0.155 0.000 2.370 57 V HA 0.496 4.616 4.120 0.000 0.000 0.283 57 V C 0.230 176.284 176.094 -0.067 0.000 1.023 57 V CA -0.447 61.870 62.300 0.027 0.000 0.857 57 V CB 1.750 33.588 31.823 0.024 0.000 0.985 57 V HN 0.991 nan 8.190 nan 0.000 0.443 58 T N 5.851 120.298 114.554 -0.178 0.000 2.876 58 T HA 0.536 4.886 4.350 0.000 0.000 0.289 58 T C 0.588 175.215 174.700 -0.122 0.000 1.014 58 T CA -0.415 61.561 62.100 -0.207 0.000 0.986 58 T CB 1.966 70.664 68.868 -0.285 0.000 1.021 58 T HN 0.250 nan 8.240 nan 0.000 0.458 59 I N 1.223 121.795 120.570 0.004 0.000 3.284 59 I HA 0.369 4.539 4.170 0.000 0.000 0.231 59 I C 1.647 177.770 176.117 0.011 0.000 1.041 59 I CA 0.817 62.139 61.300 0.038 0.000 1.478 59 I CB -1.317 36.758 38.000 0.125 0.000 1.340 59 I HN 0.896 nan 8.210 nan 0.000 0.449 60 A N 1.072 123.910 122.820 0.030 0.000 6.624 60 A HA -0.203 4.117 4.320 0.000 0.000 0.256 60 A C 0.683 178.286 177.584 0.031 0.000 2.105 60 A CA 1.274 53.317 52.037 0.010 0.000 0.727 60 A CB -1.551 17.423 19.000 -0.042 0.000 1.026 60 A HN 0.884 nan 8.150 nan 0.000 0.385 61 S N -1.886 113.803 115.700 -0.019 0.000 3.088 61 S HA 0.480 4.950 4.470 0.000 0.000 0.249 61 S C 0.177 174.668 174.600 -0.180 0.000 0.877 61 S CA 1.006 59.203 58.200 -0.006 0.000 1.184 61 S CB -0.675 62.601 63.200 0.127 0.000 1.170 61 S HN 2.426 nan 8.310 nan 0.000 0.603 62 S N 2.121 117.674 115.700 -0.245 0.000 2.584 62 S HA 0.601 5.072 4.470 0.000 0.000 0.270 62 S C 0.702 175.160 174.600 -0.236 0.000 1.346 62 S CA -0.393 57.702 58.200 -0.175 0.000 1.018 62 S CB -0.278 62.856 63.200 -0.110 0.000 0.899 62 S HN 0.714 nan 8.310 nan 0.000 0.542 75 A N 1.029 123.885 122.820 0.060 0.000 5.065 75 A HA -0.249 4.071 4.320 0.000 0.000 0.353 75 A C 0.765 178.401 177.584 0.087 0.000 1.666 75 A CA 2.247 54.330 52.037 0.078 0.000 0.694 75 A CB -2.343 16.699 19.000 0.070 0.000 1.495 75 A HN 1.217 nan 8.150 nan 0.000 0.410 76 T N 1.690 116.285 114.554 0.069 0.000 2.771 76 T HA 0.566 4.916 4.350 0.000 0.000 0.291 76 T C 0.480 175.214 174.700 0.056 0.000 0.954 76 T CA -0.083 62.054 62.100 0.061 0.000 1.045 76 T CB 0.772 69.656 68.868 0.027 0.000 0.917 76 T HN 0.486 nan 8.240 nan 0.000 0.484 77 R N 2.612 123.151 120.500 0.065 0.000 4.048 77 R HA 0.258 4.598 4.340 0.000 0.000 0.290 77 R C 0.329 176.658 176.300 0.049 0.000 1.519 77 R CA -0.356 55.773 56.100 0.049 0.000 1.446 77 R CB 0.019 30.345 30.300 0.043 0.000 1.455 77 R HN 0.890 nan 8.270 nan 0.000 0.706 78 S N -0.102 115.634 115.700 0.060 0.000 3.371 78 S HA -0.227 4.243 4.470 0.000 0.000 0.353 78 S C -0.077 174.588 174.600 0.107 0.000 0.849 78 S CA -0.100 58.146 58.200 0.077 0.000 1.356 78 S CB -1.066 62.160 63.200 0.043 0.000 1.217 78 S HN 0.629 nan 8.310 nan 0.000 0.559 79 W N 5.512 126.791 121.300 -0.034 0.000 2.589 79 W HA 0.088 4.748 4.660 -0.000 0.000 0.350 79 W C 0.761 177.270 176.519 -0.016 0.000 1.201 79 W CA 0.149 57.476 57.345 -0.030 0.000 1.225 79 W CB 0.209 29.636 29.460 -0.054 0.000 1.226 79 W HN 0.704 nan 8.180 nan 0.000 0.578 80 R N 7.499 127.683 120.500 -0.525 0.000 2.459 80 R HA 0.266 4.606 4.340 0.000 0.000 0.281 80 R C -1.796 173.769 176.300 -1.224 0.000 1.050 80 R CA -1.725 54.015 56.100 -0.599 0.000 1.055 80 R CB -0.107 29.982 30.300 -0.352 0.000 1.045 80 R HN 0.244 nan 8.270 nan 0.000 0.495 81 P HA -0.101 nan 4.420 nan 0.000 0.268 81 P C -1.838 175.132 177.300 -0.550 0.000 1.189 81 P CA -0.562 62.079 63.100 -0.765 0.000 0.771 81 P CB 0.074 31.586 31.700 -0.312 0.000 0.822 82 P HA -0.190 nan 4.420 nan 0.000 0.205 82 P C 0.470 177.715 177.300 -0.091 0.000 1.193 82 P CA 0.851 63.897 63.100 -0.091 0.000 0.929 82 P CB -0.252 31.482 31.700 0.057 0.000 0.772 83 Q N -2.165 117.602 119.800 -0.055 0.000 2.461 83 Q HA -0.290 4.050 4.340 0.000 0.000 0.273 83 Q C 0.733 176.718 176.000 -0.026 0.000 1.163 83 Q CA 0.238 56.014 55.803 -0.044 0.000 0.929 83 Q CB -1.416 27.282 28.738 -0.067 0.000 1.334 83 Q HN 0.309 nan 8.270 nan 0.000 0.499 84 A N -1.005 121.812 122.820 -0.005 0.000 2.248 84 A HA 0.071 4.391 4.320 0.000 0.000 0.210 84 A C 1.775 179.364 177.584 0.007 0.000 1.174 84 A CA 1.233 53.275 52.037 0.008 0.000 0.750 84 A CB -0.380 18.641 19.000 0.034 0.000 0.780 84 A HN 0.690 nan 8.150 nan 0.000 0.478 85 G N -0.449 108.352 108.800 0.002 0.000 2.422 85 G HA2 -0.155 3.805 3.960 0.000 0.000 0.218 85 G HA3 -0.155 3.805 3.960 0.000 0.000 0.218 85 G C 1.045 175.944 174.900 -0.002 0.000 1.140 85 G CA 1.190 46.291 45.100 0.001 0.000 0.775 85 G HN 0.483 nan 8.290 nan 0.000 0.545 86 D N -1.064 119.331 120.400 -0.008 0.000 2.431 86 D HA 0.110 4.750 4.640 0.000 0.000 0.227 86 D C 1.166 177.460 176.300 -0.010 0.000 1.030 86 D CA -0.059 53.936 54.000 -0.009 0.000 0.897 86 D CB 0.507 41.299 40.800 -0.014 0.000 1.058 86 D HN 0.130 nan 8.370 nan 0.000 0.500 87 R N 1.462 121.955 120.500 -0.012 0.000 2.254 87 R HA 0.266 4.606 4.340 0.000 0.000 0.318 87 R C -0.231 176.069 176.300 -0.001 0.000 1.031 87 R CA -0.267 55.827 56.100 -0.010 0.000 0.905 87 R CB 0.740 31.027 30.300 -0.021 0.000 1.050 87 R HN -0.078 nan 8.270 nan 0.000 0.456 88 S N 5.300 121.001 115.700 0.002 0.000 2.515 88 S HA 0.075 4.545 4.470 0.000 0.000 0.285 88 S C 0.538 175.146 174.600 0.014 0.000 1.265 88 S CA -0.835 57.369 58.200 0.007 0.000 1.079 88 S CB -0.004 63.199 63.200 0.005 0.000 0.877 88 S HN 0.435 nan 8.310 nan 0.000 0.493 89 L N 1.302 122.539 121.223 0.023 0.000 2.505 89 L HA 0.786 5.126 4.340 0.000 0.000 0.226 89 L C 1.026 177.914 176.870 0.031 0.000 1.211 89 L CA -0.184 54.677 54.840 0.036 0.000 0.828 89 L CB -0.565 41.525 42.059 0.051 0.000 1.331 89 L HN 0.642 nan 8.230 nan 0.000 0.513 90 A N -0.982 121.860 122.820 0.037 0.000 2.470 90 A HA 0.307 4.627 4.320 0.000 0.000 0.251 90 A C -0.223 177.402 177.584 0.068 0.000 1.245 90 A CA 0.144 52.194 52.037 0.020 0.000 0.932 90 A CB -0.757 18.218 19.000 -0.042 0.000 1.037 90 A HN 0.832 nan 8.150 nan 0.000 0.522 91 D N -0.809 119.653 120.400 0.104 0.000 2.863 91 D HA 0.351 4.991 4.640 0.000 0.000 0.245 91 D C -1.668 174.721 176.300 0.148 0.000 1.211 91 D CA -0.320 53.796 54.000 0.194 0.000 0.888 91 D CB 1.315 42.224 40.800 0.182 0.000 1.483 91 D HN -0.132 nan 8.370 nan 0.000 0.533 92 D N 1.459 121.939 120.400 0.133 0.000 2.643 92 D HA 0.145 4.785 4.640 0.000 0.000 0.244 92 D C -0.814 175.369 176.300 -0.195 0.000 1.257 92 D CA -0.043 53.918 54.000 -0.064 0.000 0.831 92 D CB -0.068 40.635 40.800 -0.163 0.000 1.043 92 D HN 0.343 nan 8.370 nan 0.000 0.488 93 Y N 0.248 120.543 120.300 -0.008 0.000 2.446 93 Y HA 0.215 4.765 4.550 0.000 0.000 0.338 93 Y C 1.232 177.109 175.900 -0.038 0.000 1.055 93 Y CA -1.043 57.040 58.100 -0.028 0.000 1.101 93 Y CB 1.424 39.860 38.460 -0.040 0.000 1.221 93 Y HN -0.259 nan 8.280 nan 0.000 0.460 94 D N 0.350 120.792 120.400 0.069 0.000 2.264 94 D HA -0.148 4.492 4.640 0.000 0.000 0.208 94 D C -0.573 175.673 176.300 -0.089 0.000 0.966 94 D CA 1.590 55.586 54.000 -0.007 0.000 0.864 94 D CB 0.055 40.851 40.800 -0.008 0.000 0.933 94 D HN 0.521 nan 8.370 nan 0.000 0.499 95 Y N 0.093 120.229 120.300 -0.273 0.000 2.298 95 Y HA 0.371 4.921 4.550 0.000 0.000 0.322 95 Y C -1.576 174.188 175.900 -0.227 0.000 1.138 95 Y CA -0.825 57.076 58.100 -0.333 0.000 1.127 95 Y CB 1.156 39.194 38.460 -0.703 0.000 1.178 95 Y HN -0.384 nan 8.280 nan 0.000 0.428 96 V N 6.766 126.829 119.914 0.249 0.000 2.769 96 V HA 0.605 4.725 4.120 0.000 0.000 0.312 96 V C -0.375 175.793 176.094 0.123 0.000 1.061 96 V CA -0.714 61.670 62.300 0.140 0.000 0.931 96 V CB 2.103 33.996 31.823 0.116 0.000 1.010 96 V HN 0.828 nan 8.190 nan 0.000 0.433 97 M N 2.850 122.440 119.600 -0.018 0.000 2.470 97 M HA 0.462 4.942 4.480 0.000 0.000 0.285 97 M C -1.876 174.447 176.300 0.037 0.000 1.213 97 M CA -0.497 54.749 55.300 -0.091 0.000 0.901 97 M CB 3.052 35.357 32.600 -0.491 0.000 1.718 97 M HN 0.762 nan 8.290 nan 0.000 0.469 98 Y N 0.504 120.793 120.300 -0.019 0.000 2.361 98 Y HA 0.777 5.327 4.550 0.000 0.000 0.332 98 Y C -0.044 175.973 175.900 0.195 0.000 1.101 98 Y CA 0.192 58.195 58.100 -0.162 0.000 1.137 98 Y CB 1.572 39.787 38.460 -0.407 0.000 1.207 98 Y HN 0.715 nan 8.280 nan 0.000 0.463 99 G N 1.890 110.433 108.800 -0.427 0.000 2.827 99 G HA2 0.606 4.566 3.960 0.000 0.000 0.296 99 G HA3 0.606 4.566 3.960 0.000 0.000 0.296 99 G C -1.599 173.053 174.900 -0.413 0.000 1.362 99 G CA -0.959 43.827 45.100 -0.523 0.000 0.809 99 G HN 0.534 nan 8.290 nan 0.000 0.522 100 T N -0.232 114.194 114.554 -0.214 0.000 2.912 100 T HA 0.672 5.022 4.350 0.000 0.000 0.299 100 T C -0.333 174.333 174.700 -0.055 0.000 1.052 100 T CA -0.050 62.013 62.100 -0.061 0.000 0.996 100 T CB 1.748 70.592 68.868 -0.041 0.000 1.070 100 T HN 1.083 nan 8.240 nan 0.000 0.465 101 A N 1.731 124.396 122.820 -0.259 0.000 2.274 101 A HA 0.632 4.952 4.320 0.000 0.000 0.309 101 A C 0.135 177.494 177.584 -0.376 0.000 1.226 101 A CA -0.624 50.983 52.037 -0.718 0.000 0.853 101 A CB 0.004 18.349 19.000 -1.092 0.000 1.146 101 A HN 1.086 nan 8.150 nan 0.000 0.518 102 Y N 0.463 120.458 120.300 -0.508 0.000 2.445 102 Y HA 0.678 5.228 4.550 0.000 0.000 0.247 102 Y C 0.252 175.930 175.900 -0.370 0.000 1.129 102 Y CA -0.370 57.521 58.100 -0.348 0.000 1.251 102 Y CB 0.416 38.730 38.460 -0.245 0.000 1.176 102 Y HN 0.486 nan 8.280 nan 0.000 0.522 103 K N 0.323 120.236 120.400 -0.812 0.000 2.703 103 K HA 0.387 4.707 4.320 0.000 0.000 0.285 103 K C -2.480 173.638 176.600 -0.804 0.000 1.014 103 K CA -0.938 54.974 56.287 -0.625 0.000 0.858 103 K CB 0.537 32.825 32.500 -0.354 0.000 1.467 103 K HN 0.053 nan 8.250 nan 0.000 0.383 104 F N 1.598 121.495 119.950 -0.089 0.000 2.500 104 F HA 0.374 4.901 4.527 0.000 0.000 0.349 104 F C 0.306 176.086 175.800 -0.033 0.000 1.127 104 F CA -0.651 57.294 58.000 -0.092 0.000 0.998 104 F CB 1.925 40.851 39.000 -0.123 0.000 1.237 104 F HN 0.376 nan 8.300 nan 0.000 0.439 105 E N 2.766 123.050 120.200 0.141 0.000 2.338 105 E HA 0.153 4.503 4.350 0.000 0.000 0.272 105 E C -0.124 176.512 176.600 0.059 0.000 1.029 105 E CA 0.026 56.500 56.400 0.122 0.000 0.872 105 E CB 0.755 30.579 29.700 0.207 0.000 1.015 105 E HN 0.546 nan 8.360 nan 0.000 0.417 106 E N 3.007 123.235 120.200 0.047 0.000 2.968 106 E HA 0.117 4.467 4.350 0.000 0.000 0.202 106 E C -0.702 175.908 176.600 0.017 0.000 0.979 106 E CA -0.183 56.231 56.400 0.024 0.000 1.192 106 E CB 0.906 30.619 29.700 0.020 0.000 1.059 106 E HN 0.224 nan 8.360 nan 0.000 0.470 107 V N 2.839 122.766 119.914 0.022 0.000 2.458 107 V HA -0.066 4.054 4.120 0.000 0.000 0.287 107 V C 1.328 177.429 176.094 0.012 0.000 1.009 107 V CA 0.896 63.206 62.300 0.018 0.000 1.091 107 V CB -0.467 31.369 31.823 0.023 0.000 0.960 107 V HN 0.627 nan 8.190 nan 0.000 0.476 108 S N 4.134 119.839 115.700 0.009 0.000 3.938 108 S HA -0.335 4.135 4.470 0.000 0.000 0.624 108 S C 0.161 174.764 174.600 0.005 0.000 2.186 108 S CA 1.063 59.267 58.200 0.007 0.000 4.144 108 S CB -1.132 62.072 63.200 0.007 0.000 0.230 108 S HN 1.302 nan 8.310 nan 0.000 0.755 109 K N 0.688 121.091 120.400 0.005 0.000 7.179 109 K HA -0.093 4.227 4.320 0.000 0.000 0.702 109 K C 0.143 176.744 176.600 0.001 0.000 2.556 109 K CA 0.817 57.105 56.287 0.003 0.000 1.884 109 K CB -1.253 31.247 32.500 -0.001 0.000 2.172 109 K HN 1.057 nan 8.250 nan 0.000 0.261 110 D N -0.434 119.967 120.400 0.003 0.000 2.304 110 D HA -0.235 4.405 4.640 0.000 0.000 0.162 110 D C -0.375 175.931 176.300 0.010 0.000 1.458 110 D CA 2.549 56.554 54.000 0.008 0.000 1.334 110 D CB -0.346 40.459 40.800 0.008 0.000 1.250 110 D HN 0.383 nan 8.370 nan 0.000 0.458 111 L N -1.096 120.127 121.223 0.001 0.000 2.461 111 L HA 0.756 5.096 4.340 0.000 0.000 0.242 111 L C -0.646 176.210 176.870 -0.024 0.000 1.143 111 L CA -1.087 53.750 54.840 -0.005 0.000 0.984 111 L CB 1.747 43.804 42.059 -0.003 0.000 1.573 111 L HN 0.097 nan 8.230 nan 0.000 0.404 112 I N -0.190 120.354 120.570 -0.043 0.000 2.771 112 I HA 0.688 4.858 4.170 0.000 0.000 0.291 112 I C -1.876 174.188 176.117 -0.089 0.000 1.527 112 I CA -0.282 60.981 61.300 -0.060 0.000 1.024 112 I CB 2.037 39.987 38.000 -0.083 0.000 1.388 112 I HN 0.661 nan 8.210 nan 0.000 0.447 113 A N 6.254 129.017 122.820 -0.096 0.000 2.386 113 A HA 0.815 5.135 4.320 0.000 0.000 0.311 113 A C -1.189 176.257 177.584 -0.229 0.000 1.068 113 A CA -0.524 51.391 52.037 -0.202 0.000 0.743 113 A CB 1.765 20.603 19.000 -0.271 0.000 1.258 113 A HN 0.842 nan 8.150 nan 0.000 0.429 114 V N -0.668 119.062 119.914 -0.307 0.000 2.630 114 V HA 0.760 4.880 4.120 0.000 0.000 0.305 114 V C -1.122 174.576 176.094 -0.659 0.000 1.046 114 V CA -0.783 61.353 62.300 -0.273 0.000 0.934 114 V CB 1.006 32.840 31.823 0.019 0.000 1.003 114 V HN 0.711 nan 8.190 nan 0.000 0.451 115 Y N 2.999 122.920 120.300 -0.631 0.000 2.338 115 Y HA 0.670 5.220 4.550 0.000 0.000 0.328 115 Y C -0.745 174.665 175.900 -0.817 0.000 0.965 115 Y CA -0.368 57.275 58.100 -0.762 0.000 1.208 115 Y CB 1.843 39.579 38.460 -1.207 0.000 1.132 115 Y HN 0.690 nan 8.280 nan 0.000 0.469 116 Y N 1.246 121.480 120.300 -0.109 0.000 2.409 116 Y HA 0.449 4.999 4.550 -0.000 0.000 0.343 116 Y C -0.111 175.772 175.900 -0.030 0.000 0.973 116 Y CA -0.817 57.195 58.100 -0.147 0.000 1.064 116 Y CB 2.378 40.622 38.460 -0.359 0.000 1.207 116 Y HN 0.411 nan 8.280 nan 0.000 0.452 117 S N 4.393 120.098 115.700 0.008 0.000 2.669 117 S HA 0.458 4.928 4.470 0.000 0.000 0.315 117 S C -1.264 173.176 174.600 -0.267 0.000 1.106 117 S CA -0.618 57.515 58.200 -0.112 0.000 1.107 117 S CB -0.313 62.771 63.200 -0.193 0.000 0.990 117 S HN 0.491 nan 8.310 nan 0.000 0.471 118 F N 3.684 123.663 119.950 0.047 0.000 2.566 118 F HA 0.329 4.856 4.527 -0.000 0.000 0.349 118 F C 1.806 177.605 175.800 -0.001 0.000 1.245 118 F CA -0.054 57.954 58.000 0.013 0.000 1.169 118 F CB -0.034 38.962 39.000 -0.006 0.000 1.470 118 F HN 0.860 nan 8.300 nan 0.000 0.634 119 G N 1.726 110.578 108.800 0.087 0.000 2.453 119 G HA2 -0.086 3.874 3.960 0.000 0.000 0.313 119 G HA3 -0.086 3.874 3.960 0.000 0.000 0.313 119 G C 1.146 176.052 174.900 0.010 0.000 0.948 119 G CA 0.901 46.019 45.100 0.030 0.000 0.846 119 G HN 1.324 nan 8.290 nan 0.000 0.512 120 G N -1.894 106.914 108.800 0.014 0.000 3.345 120 G HA2 -0.098 3.862 3.960 0.000 0.000 0.199 120 G HA3 -0.098 3.862 3.960 0.000 0.000 0.199 120 G C 0.337 175.254 174.900 0.029 0.000 1.057 120 G CA -0.186 44.911 45.100 -0.005 0.000 0.865 120 G HN 0.844 nan 8.290 nan 0.000 0.449 121 L N 2.686 123.970 121.223 0.102 0.000 2.319 121 L HA 0.543 4.883 4.340 0.000 0.000 0.280 121 L C 0.441 177.458 176.870 0.244 0.000 1.099 121 L CA -0.212 54.714 54.840 0.143 0.000 0.828 121 L CB 1.031 43.177 42.059 0.145 0.000 1.150 121 L HN 0.101 nan 8.230 nan 0.000 0.442 122 L N 4.351 125.688 121.223 0.190 0.000 2.360 122 L HA 0.577 4.917 4.340 0.000 0.000 0.271 122 L C -0.093 176.931 176.870 0.256 0.000 1.057 122 L CA -0.310 54.667 54.840 0.228 0.000 0.803 122 L CB 1.821 44.000 42.059 0.199 0.000 1.207 122 L HN 0.647 nan 8.230 nan 0.000 0.445 123 M N 3.558 123.323 119.600 0.275 0.000 2.213 123 M HA 0.407 4.887 4.480 0.000 0.000 0.286 123 M C -1.310 175.058 176.300 0.113 0.000 1.008 123 M CA -0.486 54.942 55.300 0.214 0.000 0.937 123 M CB 1.815 34.616 32.600 0.334 0.000 1.600 123 M HN 0.521 nan 8.290 nan 0.000 0.450 124 R N 4.669 125.177 120.500 0.013 0.000 2.337 124 R HA 0.592 4.932 4.340 0.000 0.000 0.319 124 R C -2.066 174.139 176.300 -0.158 0.000 0.954 124 R CA -0.619 55.378 56.100 -0.171 0.000 0.840 124 R CB 1.363 31.581 30.300 -0.137 0.000 1.164 124 R HN 0.787 nan 8.270 nan 0.000 0.472 125 L N 2.513 123.618 121.223 -0.197 0.000 2.330 125 L HA 0.519 4.859 4.340 0.000 0.000 0.271 125 L C -1.005 175.764 176.870 -0.168 0.000 1.013 125 L CA -0.276 54.467 54.840 -0.161 0.000 0.816 125 L CB 1.859 43.806 42.059 -0.186 0.000 1.287 125 L HN 0.699 nan 8.230 nan 0.000 0.435 126 E N 2.133 122.275 120.200 -0.098 0.000 2.265 126 E HA 0.652 5.002 4.350 0.000 0.000 0.262 126 E C -1.044 175.530 176.600 -0.044 0.000 0.889 126 E CA -0.309 56.045 56.400 -0.077 0.000 0.789 126 E CB 1.274 30.954 29.700 -0.034 0.000 1.221 126 E HN 0.904 nan 8.360 nan 0.000 0.414 127 G N 2.425 111.173 108.800 -0.086 0.000 2.570 127 G HA2 0.131 4.091 3.960 0.000 0.000 0.310 127 G HA3 0.131 4.091 3.960 0.000 0.000 0.310 127 G C -0.445 174.418 174.900 -0.061 0.000 1.266 127 G CA -0.334 44.735 45.100 -0.052 0.000 0.825 127 G HN 0.431 nan 8.290 nan 0.000 0.483 128 N N -2.044 116.650 118.700 -0.010 0.000 2.149 128 N HA 0.044 4.784 4.740 0.000 0.000 0.229 128 N C 1.010 176.531 175.510 0.017 0.000 1.284 128 N CA 0.155 53.206 53.050 0.002 0.000 0.864 128 N CB 0.318 38.844 38.487 0.066 0.000 1.169 128 N HN 0.539 nan 8.380 nan 0.000 0.478 129 Y N 0.277 120.572 120.300 -0.009 0.000 2.581 129 Y HA 0.440 4.990 4.550 0.000 0.000 0.346 129 Y C 0.226 176.132 175.900 0.009 0.000 1.147 129 Y CA -0.141 57.963 58.100 0.007 0.000 1.353 129 Y CB -0.286 38.191 38.460 0.029 0.000 1.187 129 Y HN -0.189 nan 8.280 nan 0.000 0.505 130 R N 0.046 120.427 120.500 -0.199 0.000 2.662 130 R HA 0.181 4.521 4.340 0.000 0.000 0.396 130 R C 0.663 176.880 176.300 -0.139 0.000 1.096 130 R CA -0.201 55.780 56.100 -0.198 0.000 1.081 130 R CB 0.010 30.118 30.300 -0.319 0.000 1.382 130 R HN 0.297 nan 8.270 nan 0.000 0.580 131 N N 0.624 119.271 118.700 -0.088 0.000 2.364 131 N HA -0.104 4.636 4.740 0.000 0.000 0.183 131 N C 0.893 176.349 175.510 -0.089 0.000 1.022 131 N CA 1.185 54.180 53.050 -0.091 0.000 0.883 131 N CB 0.304 38.761 38.487 -0.050 0.000 0.965 131 N HN 0.307 nan 8.380 nan 0.000 0.438 132 L N -0.444 120.745 121.223 -0.056 0.000 3.184 132 L HA 0.274 4.614 4.340 0.000 0.000 0.283 132 L C 0.838 177.691 176.870 -0.029 0.000 1.218 132 L CA -0.158 54.657 54.840 -0.042 0.000 1.028 132 L CB 0.336 42.387 42.059 -0.013 0.000 1.400 132 L HN -0.143 nan 8.230 nan 0.000 0.591 133 N N 0.259 118.935 118.700 -0.040 0.000 2.333 133 N HA 0.057 4.797 4.740 0.000 0.000 0.183 133 N C 0.241 175.745 175.510 -0.012 0.000 1.030 133 N CA 0.710 53.757 53.050 -0.005 0.000 0.867 133 N CB 0.165 38.660 38.487 0.013 0.000 1.027 133 N HN 0.192 nan 8.380 nan 0.000 0.435 134 N N 0.596 119.253 118.700 -0.072 0.000 2.421 134 N HA 0.381 5.121 4.740 0.000 0.000 0.285 134 N C -0.692 174.712 175.510 -0.177 0.000 1.027 134 N CA -0.211 52.805 53.050 -0.057 0.000 0.918 134 N CB 1.878 40.348 38.487 -0.028 0.000 1.152 134 N HN 0.045 nan 8.380 nan 0.000 0.485 135 L N 1.018 122.214 121.223 -0.046 0.000 2.332 135 L HA 0.449 4.789 4.340 0.000 0.000 0.269 135 L C 0.701 177.627 176.870 0.092 0.000 1.016 135 L CA -0.872 53.933 54.840 -0.058 0.000 0.809 135 L CB 1.344 43.407 42.059 0.006 0.000 1.280 135 L HN 0.322 nan 8.230 nan 0.000 0.447 136 K N 2.202 122.671 120.400 0.114 0.000 2.715 136 K HA 0.094 4.414 4.320 0.000 0.000 0.248 136 K C -0.485 176.205 176.600 0.150 0.000 1.276 136 K CA 0.078 56.544 56.287 0.298 0.000 1.209 136 K CB -0.084 32.553 32.500 0.227 0.000 1.509 136 K HN 0.387 nan 8.250 nan 0.000 0.261 137 Q N 0.369 120.253 119.800 0.140 0.000 2.484 137 Q HA 0.122 4.462 4.340 0.000 0.000 0.285 137 Q C 0.394 176.443 176.000 0.081 0.000 1.097 137 Q CA -0.672 55.189 55.803 0.097 0.000 0.802 137 Q CB 1.706 30.503 28.738 0.099 0.000 1.444 137 Q HN 0.176 nan 8.270 nan 0.000 0.429 138 E N 0.629 120.874 120.200 0.075 0.000 2.005 138 E HA -0.058 4.292 4.350 0.000 0.000 0.191 138 E C -0.212 176.409 176.600 0.034 0.000 0.987 138 E CA 0.804 57.244 56.400 0.068 0.000 0.814 138 E CB -0.247 29.519 29.700 0.109 0.000 0.772 138 E HN 0.517 nan 8.360 nan 0.000 0.453 139 N N 1.576 120.331 118.700 0.092 0.000 2.347 139 N HA 0.136 4.876 4.740 0.000 0.000 0.278 139 N C -0.735 174.796 175.510 0.035 0.000 1.367 139 N CA 0.514 53.623 53.050 0.098 0.000 0.898 139 N CB 0.273 38.877 38.487 0.194 0.000 1.203 139 N HN 0.168 nan 8.380 nan 0.000 0.491 140 A N 2.468 125.178 122.820 -0.182 0.000 2.480 140 A HA 0.514 4.834 4.320 0.000 0.000 0.289 140 A C -1.410 176.024 177.584 -0.251 0.000 1.044 140 A CA -0.722 51.254 52.037 -0.101 0.000 0.761 140 A CB 0.673 19.659 19.000 -0.023 0.000 1.289 140 A HN 0.391 nan 8.150 nan 0.000 0.401 141 Y N 0.920 121.121 120.300 -0.165 0.000 2.679 141 Y HA 0.855 5.405 4.550 0.000 0.000 0.331 141 Y C -0.047 175.828 175.900 -0.042 0.000 1.183 141 Y CA -1.202 56.866 58.100 -0.054 0.000 1.290 141 Y CB 1.402 39.859 38.460 -0.006 0.000 1.489 141 Y HN 0.752 nan 8.280 nan 0.000 0.583 142 L N 1.308 122.588 121.223 0.095 0.000 2.641 142 L HA 0.554 4.894 4.340 0.000 0.000 0.261 142 L C -2.456 174.283 176.870 -0.219 0.000 0.926 142 L CA -0.679 54.089 54.840 -0.121 0.000 0.917 142 L CB 1.163 43.061 42.059 -0.268 0.000 1.361 142 L HN 0.384 nan 8.230 nan 0.000 0.417 143 L N 5.809 126.823 121.223 -0.348 0.000 2.362 143 L HA 0.729 5.069 4.340 0.000 0.000 0.271 143 L C -0.577 175.997 176.870 -0.493 0.000 1.002 143 L CA -0.261 54.256 54.840 -0.538 0.000 0.818 143 L CB 2.036 43.422 42.059 -1.122 0.000 1.298 143 L HN 0.501 nan 8.230 nan 0.000 0.420 144 I N 2.520 122.949 120.570 -0.235 0.000 2.619 144 I HA 0.662 4.832 4.170 0.000 0.000 0.292 144 I C -0.473 175.708 176.117 0.106 0.000 1.100 144 I CA -0.755 60.485 61.300 -0.100 0.000 1.043 144 I CB 2.302 40.067 38.000 -0.392 0.000 1.239 144 I HN 0.699 nan 8.210 nan 0.000 0.420 145 R N 4.261 124.875 120.500 0.191 0.000 2.885 145 R HA 0.803 5.143 4.340 0.000 0.000 0.260 145 R C -0.741 175.633 176.300 0.123 0.000 1.107 145 R CA -0.824 55.330 56.100 0.091 0.000 0.978 145 R CB 1.394 31.672 30.300 -0.037 0.000 1.227 145 R HN 0.598 nan 8.270 nan 0.000 0.473 146 R N 0.000 120.581 120.500 0.135 0.000 2.786 146 R HA 0.000 4.340 4.340 0.000 0.000 0.208 146 R CA 0.000 56.197 56.100 0.162 0.000 0.921 146 R CB 0.000 30.359 30.300 0.098 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535