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 3fhk_1_D DATA FIRST_RESID 1 DATA SEQUENCE MSMAYEEYMR QLVVPMRREL TGAGFEELTT AEEVENFMEK AEGTTLVVVN DATA SEQUENCE SVCGCAAGLA RPAATQAVLQ NDKTPDNTVT VFAGQDKEAT AKMREYFTGA DATA SEQUENCE APSSPSMALL KGKEVVHFIP RHEIEGHDME EIMKNLTAAF DAH 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 0.000 176.338 176.300 0.063 0.000 1.140 1 M CA 0.000 55.319 55.300 0.031 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 S N 0.744 116.474 115.700 0.051 0.000 2.365 2 S HA -0.174 4.296 4.470 -0.001 0.000 0.225 2 S C 1.838 176.504 174.600 0.110 0.000 1.039 2 S CA 2.205 60.452 58.200 0.077 0.000 1.033 2 S CB -0.202 63.024 63.200 0.044 0.000 0.887 2 S HN 0.549 nan 8.310 nan 0.000 0.447 3 M N 1.307 120.950 119.600 0.071 0.000 2.065 3 M HA -0.080 4.400 4.480 -0.001 0.000 0.259 3 M C 2.629 178.972 176.300 0.072 0.000 1.069 3 M CA 1.864 57.200 55.300 0.060 0.000 1.110 3 M CB -1.967 30.656 32.600 0.038 0.000 1.328 3 M HN 0.508 nan 8.290 nan 0.000 0.405 4 A N -0.825 122.040 122.820 0.075 0.000 1.940 4 A HA -0.236 4.083 4.320 -0.001 0.000 0.219 4 A C 2.148 179.802 177.584 0.116 0.000 1.176 4 A CA 1.790 53.875 52.037 0.079 0.000 0.631 4 A CB -1.141 17.894 19.000 0.058 0.000 0.814 4 A HN 0.566 nan 8.150 nan 0.000 0.446 5 Y N 0.247 120.570 120.300 0.039 0.000 2.130 5 Y HA 0.012 4.562 4.550 -0.000 0.000 0.287 5 Y C 2.791 178.751 175.900 0.099 0.000 1.124 5 Y CA 2.658 60.796 58.100 0.064 0.000 1.118 5 Y CB -0.767 37.704 38.460 0.019 0.000 0.994 5 Y HN 0.397 nan 8.280 nan 0.000 0.497 6 E N 0.605 120.867 120.200 0.104 0.000 2.118 6 E HA -0.267 4.082 4.350 -0.001 0.000 0.195 6 E C 1.869 178.416 176.600 -0.087 0.000 0.992 6 E CA 1.580 57.976 56.400 -0.007 0.000 0.804 6 E CB -1.035 28.715 29.700 0.084 0.000 0.741 6 E HN 0.633 nan 8.360 nan 0.000 0.458 7 E N -0.789 119.395 120.200 -0.027 0.000 2.110 7 E HA -0.160 4.189 4.350 -0.001 0.000 0.193 7 E C 1.821 178.388 176.600 -0.056 0.000 0.988 7 E CA 1.512 57.894 56.400 -0.030 0.000 0.804 7 E CB -0.677 29.030 29.700 0.012 0.000 0.745 7 E HN 0.745 nan 8.360 nan 0.000 0.458 8 Y N -0.046 120.137 120.300 -0.195 0.000 2.097 8 Y HA -0.250 4.300 4.550 -0.001 0.000 0.282 8 Y C 2.053 177.797 175.900 -0.259 0.000 1.152 8 Y CA 2.295 60.265 58.100 -0.217 0.000 1.136 8 Y CB -0.122 38.190 38.460 -0.246 0.000 0.975 8 Y HN 0.072 nan 8.280 nan 0.000 0.498 9 M N 0.030 119.403 119.600 -0.378 0.000 2.213 9 M HA -0.180 4.299 4.480 -0.001 0.000 0.263 9 M C 2.269 178.390 176.300 -0.298 0.000 1.062 9 M CA 1.560 56.630 55.300 -0.383 0.000 1.105 9 M CB -1.242 31.132 32.600 -0.377 0.000 1.385 9 M HN 0.322 nan 8.290 nan 0.000 0.417 10 R N -0.017 120.343 120.500 -0.232 0.000 2.081 10 R HA -0.175 4.165 4.340 -0.001 0.000 0.235 10 R C 2.202 178.406 176.300 -0.160 0.000 1.131 10 R CA 1.333 57.332 56.100 -0.169 0.000 0.960 10 R CB 0.143 30.376 30.300 -0.113 0.000 0.856 10 R HN 0.320 nan 8.270 nan 0.000 0.436 11 Q N 0.485 120.170 119.800 -0.192 0.000 2.020 11 Q HA -0.123 4.217 4.340 -0.001 0.000 0.198 11 Q C 2.239 178.114 176.000 -0.208 0.000 0.974 11 Q CA 1.408 57.104 55.803 -0.178 0.000 0.829 11 Q CB -0.404 28.229 28.738 -0.176 0.000 0.894 11 Q HN 0.425 nan 8.270 nan 0.000 0.433 12 L N -0.593 120.429 121.223 -0.335 0.000 2.275 12 L HA -0.030 4.309 4.340 -0.001 0.000 0.215 12 L C 1.930 178.701 176.870 -0.164 0.000 1.119 12 L CA 1.312 55.972 54.840 -0.300 0.000 0.790 12 L CB -0.964 40.805 42.059 -0.484 0.000 0.919 12 L HN 0.045 nan 8.230 nan 0.000 0.443 13 V N -4.610 115.217 119.914 -0.145 0.000 3.541 13 V HA 0.090 4.210 4.120 -0.001 0.000 0.267 13 V C 2.163 178.284 176.094 0.045 0.000 1.213 13 V CA 0.804 63.084 62.300 -0.033 0.000 1.149 13 V CB -0.499 31.242 31.823 -0.138 0.000 0.822 13 V HN 0.233 nan 8.190 nan 0.000 0.462 14 V N 1.332 121.235 119.914 -0.018 0.000 2.250 14 V HA -0.199 3.920 4.120 -0.001 0.000 0.250 14 V C 0.571 176.677 176.094 0.021 0.000 1.060 14 V CA 3.275 65.577 62.300 0.004 0.000 1.030 14 V CB -1.829 29.977 31.823 -0.028 0.000 0.643 14 V HN 0.529 nan 8.190 nan 0.000 0.445 15 P HA -0.164 nan 4.420 nan 0.000 0.215 15 P C 1.893 179.195 177.300 0.004 0.000 1.153 15 P CA 1.664 64.763 63.100 -0.001 0.000 0.853 15 P CB -0.255 31.438 31.700 -0.012 0.000 0.788 16 M N -1.648 117.972 119.600 0.032 0.000 2.358 16 M HA -0.047 4.433 4.480 -0.001 0.000 0.264 16 M C 1.825 178.097 176.300 -0.046 0.000 1.064 16 M CA 1.692 56.994 55.300 0.003 0.000 1.093 16 M CB -1.564 31.083 32.600 0.079 0.000 1.401 16 M HN -0.027 nan 8.290 nan 0.000 0.440 17 R N 0.391 120.927 120.500 0.059 0.000 2.062 17 R HA 0.063 4.403 4.340 -0.001 0.000 0.226 17 R C 2.520 178.810 176.300 -0.017 0.000 1.125 17 R CA 0.712 56.832 56.100 0.033 0.000 0.966 17 R CB -0.180 30.194 30.300 0.124 0.000 0.861 17 R HN 0.334 nan 8.270 nan 0.000 0.433 18 R N 1.064 121.563 120.500 -0.003 0.000 2.127 18 R HA -0.155 4.184 4.340 -0.001 0.000 0.238 18 R C 1.967 178.253 176.300 -0.023 0.000 1.134 18 R CA 1.135 57.231 56.100 -0.007 0.000 0.975 18 R CB -0.387 29.912 30.300 -0.003 0.000 0.865 18 R HN 0.451 nan 8.270 nan 0.000 0.447 19 E N 0.718 120.889 120.200 -0.049 0.000 2.097 19 E HA -0.166 4.184 4.350 -0.001 0.000 0.196 19 E C 1.908 178.458 176.600 -0.084 0.000 1.000 19 E CA 1.065 57.425 56.400 -0.066 0.000 0.804 19 E CB 0.048 29.690 29.700 -0.095 0.000 0.740 19 E HN 0.270 nan 8.360 nan 0.000 0.454 20 L N -0.148 120.997 121.223 -0.129 0.000 2.127 20 L HA -0.060 4.279 4.340 -0.001 0.000 0.203 20 L C 2.867 179.778 176.870 0.068 0.000 1.080 20 L CA 1.393 56.131 54.840 -0.169 0.000 0.768 20 L CB -0.571 41.278 42.059 -0.351 0.000 0.924 20 L HN 0.299 nan 8.230 nan 0.000 0.444 21 T N -3.026 111.554 114.554 0.044 0.000 2.915 21 T HA -0.078 4.272 4.350 -0.001 0.000 0.269 21 T C 1.778 176.518 174.700 0.067 0.000 1.071 21 T CA 0.963 63.108 62.100 0.075 0.000 1.132 21 T CB -0.624 68.267 68.868 0.040 0.000 0.878 21 T HN 0.351 nan 8.240 nan 0.000 0.479 22 G N 0.329 109.157 108.800 0.047 0.000 2.776 22 G HA2 0.361 4.321 3.960 -0.001 0.000 0.209 22 G HA3 0.361 4.321 3.960 -0.001 0.000 0.209 22 G C 1.227 176.164 174.900 0.061 0.000 1.145 22 G CA 0.321 45.444 45.100 0.038 0.000 0.791 22 G HN 0.760 nan 8.290 nan 0.000 0.530 23 A N -1.174 121.718 122.820 0.120 0.000 2.469 23 A HA 0.557 4.877 4.320 -0.001 0.000 0.245 23 A C 1.667 179.345 177.584 0.157 0.000 1.221 23 A CA 0.995 53.134 52.037 0.170 0.000 0.946 23 A CB 0.154 19.316 19.000 0.270 0.000 1.049 23 A HN 1.369 nan 8.150 nan 0.000 0.529 24 G N -1.272 107.597 108.800 0.114 0.000 2.159 24 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.227 24 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.227 24 G C -0.099 174.766 174.900 -0.058 0.000 0.986 24 G CA -0.118 44.982 45.100 -0.001 0.000 0.651 24 G HN 0.280 nan 8.290 nan 0.000 0.523 25 F N 1.746 121.662 119.950 -0.056 0.000 2.495 25 F HA 0.454 4.980 4.527 -0.001 0.000 0.365 25 F C 0.973 176.722 175.800 -0.085 0.000 1.090 25 F CA 0.059 58.013 58.000 -0.077 0.000 1.235 25 F CB 0.899 39.854 39.000 -0.076 0.000 1.119 25 F HN 0.244 nan 8.300 nan 0.000 0.562 26 E N 2.935 123.134 120.200 -0.002 0.000 2.249 26 E HA 0.146 4.496 4.350 -0.001 0.000 0.280 26 E C -0.923 175.655 176.600 -0.037 0.000 1.016 26 E CA -0.603 55.769 56.400 -0.047 0.000 0.830 26 E CB 0.762 30.382 29.700 -0.134 0.000 1.081 26 E HN 0.644 nan 8.360 nan 0.000 0.395 27 E N 4.207 124.399 120.200 -0.014 0.000 2.167 27 E HA 0.234 4.583 4.350 -0.001 0.000 0.284 27 E C -1.034 175.557 176.600 -0.015 0.000 1.016 27 E CA -0.436 55.965 56.400 0.001 0.000 0.817 27 E CB 0.714 30.431 29.700 0.029 0.000 1.080 27 E HN 0.472 nan 8.360 nan 0.000 0.397 28 L N 4.437 125.650 121.223 -0.016 0.000 2.276 28 L HA 0.292 4.632 4.340 -0.001 0.000 0.286 28 L C 1.038 177.926 176.870 0.031 0.000 1.024 28 L CA -0.350 54.487 54.840 -0.005 0.000 0.826 28 L CB 1.378 43.421 42.059 -0.027 0.000 1.211 28 L HN 0.668 nan 8.230 nan 0.000 0.422 29 T N -3.010 111.565 114.554 0.034 0.000 3.023 29 T HA 0.115 4.464 4.350 -0.001 0.000 0.253 29 T C 0.629 175.351 174.700 0.036 0.000 1.038 29 T CA 0.237 62.362 62.100 0.042 0.000 0.962 29 T CB 0.136 69.024 68.868 0.034 0.000 1.018 29 T HN 0.570 nan 8.240 nan 0.000 0.521 30 T N -2.065 112.511 114.554 0.037 0.000 2.906 30 T HA 0.791 5.140 4.350 -0.001 0.000 0.295 30 T C 1.447 176.175 174.700 0.046 0.000 1.061 30 T CA -0.313 61.809 62.100 0.036 0.000 1.000 30 T CB 1.637 70.524 68.868 0.032 0.000 1.103 30 T HN 0.023 nan 8.240 nan 0.000 0.486 31 A N 0.858 123.704 122.820 0.044 0.000 1.892 31 A HA -0.136 4.184 4.320 -0.001 0.000 0.218 31 A C 2.396 180.020 177.584 0.067 0.000 1.188 31 A CA 2.581 54.651 52.037 0.055 0.000 0.631 31 A CB -1.429 17.596 19.000 0.042 0.000 0.822 31 A HN 1.065 nan 8.150 nan 0.000 0.447 32 E N 0.025 120.258 120.200 0.054 0.000 2.070 32 E HA -0.264 4.085 4.350 -0.001 0.000 0.197 32 E C 1.928 178.567 176.600 0.066 0.000 1.004 32 E CA 1.850 58.283 56.400 0.055 0.000 0.805 32 E CB -0.610 29.115 29.700 0.041 0.000 0.744 32 E HN 0.809 nan 8.360 nan 0.000 0.451 33 E N -0.545 119.692 120.200 0.062 0.000 2.077 33 E HA -0.138 4.212 4.350 -0.001 0.000 0.193 33 E C 2.338 178.999 176.600 0.102 0.000 0.989 33 E CA 1.470 57.913 56.400 0.071 0.000 0.800 33 E CB -0.204 29.526 29.700 0.050 0.000 0.746 33 E HN 0.370 nan 8.360 nan 0.000 0.452 34 V N 1.572 121.544 119.914 0.097 0.000 2.255 34 V HA -0.294 3.826 4.120 -0.001 0.000 0.247 34 V C 2.052 178.221 176.094 0.125 0.000 1.051 34 V CA 2.091 64.463 62.300 0.119 0.000 1.018 34 V CB -0.537 31.352 31.823 0.110 0.000 0.641 34 V HN 0.255 nan 8.190 nan 0.000 0.445 35 E N 0.180 120.464 120.200 0.139 0.000 2.085 35 E HA -0.256 4.094 4.350 -0.001 0.000 0.194 35 E C 2.239 178.890 176.600 0.085 0.000 0.994 35 E CA 1.436 57.928 56.400 0.152 0.000 0.801 35 E CB -0.360 29.424 29.700 0.140 0.000 0.743 35 E HN 0.651 nan 8.360 nan 0.000 0.453 36 N N 0.358 119.108 118.700 0.084 0.000 2.120 36 N HA -0.187 4.552 4.740 -0.001 0.000 0.188 36 N C 1.886 177.433 175.510 0.062 0.000 1.024 36 N CA 1.019 54.109 53.050 0.066 0.000 0.852 36 N CB -0.096 38.435 38.487 0.074 0.000 1.003 36 N HN 0.110 nan 8.380 nan 0.000 0.424 37 F N 1.593 121.523 119.950 -0.034 0.000 2.146 37 F HA -0.024 4.502 4.527 -0.001 0.000 0.298 37 F C 2.361 178.107 175.800 -0.090 0.000 1.096 37 F CA 1.105 59.074 58.000 -0.052 0.000 1.275 37 F CB -0.240 38.731 39.000 -0.049 0.000 1.008 37 F HN -0.022 nan 8.300 nan 0.000 0.480 38 M N 0.006 119.404 119.600 -0.336 0.000 2.229 38 M HA -0.124 4.356 4.480 -0.001 0.000 0.264 38 M C 1.957 178.036 176.300 -0.368 0.000 1.063 38 M CA 1.251 56.225 55.300 -0.543 0.000 1.114 38 M CB -1.163 30.949 32.600 -0.814 0.000 1.387 38 M HN 0.132 nan 8.290 nan 0.000 0.420 39 E N 0.748 120.831 120.200 -0.195 0.000 2.106 39 E HA -0.084 4.266 4.350 -0.001 0.000 0.192 39 E C 1.945 178.460 176.600 -0.141 0.000 0.984 39 E CA 1.206 57.545 56.400 -0.101 0.000 0.806 39 E CB -0.077 29.610 29.700 -0.021 0.000 0.750 39 E HN 0.418 nan 8.360 nan 0.000 0.458 40 K N -0.073 120.212 120.400 -0.191 0.000 2.243 40 K HA 0.225 4.545 4.320 -0.001 0.000 0.201 40 K C 0.621 177.068 176.600 -0.254 0.000 1.051 40 K CA 0.413 56.598 56.287 -0.170 0.000 0.970 40 K CB 0.170 32.604 32.500 -0.110 0.000 0.755 40 K HN 0.028 nan 8.250 nan 0.000 0.465 41 A N 2.644 125.170 122.820 -0.491 0.000 2.584 41 A HA -0.090 4.230 4.320 -0.001 0.000 0.239 41 A C -0.467 176.959 177.584 -0.263 0.000 1.043 41 A CA 0.736 52.434 52.037 -0.566 0.000 0.756 41 A CB -0.052 18.351 19.000 -0.995 0.000 0.963 41 A HN 0.231 nan 8.150 nan 0.000 0.511 42 E N 1.227 121.330 120.200 -0.161 0.000 2.266 42 E HA 0.575 4.925 4.350 -0.001 0.000 0.268 42 E C 0.572 177.140 176.600 -0.055 0.000 0.879 42 E CA -0.165 56.182 56.400 -0.088 0.000 0.762 42 E CB 1.809 31.473 29.700 -0.060 0.000 1.199 42 E HN 1.505 nan 8.360 nan 0.000 0.422 43 G N 1.997 110.775 108.800 -0.038 0.000 2.525 43 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.248 43 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.248 43 G C -0.014 174.880 174.900 -0.010 0.000 1.238 43 G CA -0.227 44.861 45.100 -0.020 0.000 0.926 43 G HN 0.744 nan 8.290 nan 0.000 0.574 44 T N -2.372 112.177 114.554 -0.007 0.000 2.922 44 T HA 0.716 5.065 4.350 -0.001 0.000 0.285 44 T C -0.157 174.548 174.700 0.007 0.000 1.005 44 T CA 0.548 62.650 62.100 0.003 0.000 1.061 44 T CB 1.967 70.834 68.868 -0.002 0.000 1.007 44 T HN 1.279 nan 8.240 nan 0.000 0.502 45 T N 2.533 117.111 114.554 0.041 0.000 3.032 45 T HA 0.434 4.783 4.350 -0.001 0.000 0.312 45 T C -1.182 173.566 174.700 0.081 0.000 1.078 45 T CA -0.711 61.437 62.100 0.080 0.000 1.028 45 T CB 1.433 70.437 68.868 0.228 0.000 1.091 45 T HN 0.698 nan 8.240 nan 0.000 0.457 46 L N 4.730 125.983 121.223 0.050 0.000 2.260 46 L HA 0.616 4.956 4.340 -0.001 0.000 0.289 46 L C -0.767 176.208 176.870 0.175 0.000 1.057 46 L CA -0.238 54.686 54.840 0.141 0.000 0.811 46 L CB 0.547 42.726 42.059 0.201 0.000 1.184 46 L HN 0.474 nan 8.230 nan 0.000 0.429 47 V N 6.417 126.434 119.914 0.172 0.000 2.364 47 V HA 0.341 4.460 4.120 -0.001 0.000 0.272 47 V C -0.056 176.131 176.094 0.155 0.000 1.036 47 V CA -0.661 61.757 62.300 0.198 0.000 0.880 47 V CB 1.429 33.429 31.823 0.295 0.000 0.991 47 V HN 0.495 nan 8.190 nan 0.000 0.460 48 V N 6.192 126.187 119.914 0.134 0.000 2.350 48 V HA 0.240 4.360 4.120 -0.001 0.000 0.276 48 V C 0.191 176.271 176.094 -0.025 0.000 1.028 48 V CA -0.508 61.781 62.300 -0.018 0.000 0.860 48 V CB 1.709 33.402 31.823 -0.216 0.000 0.990 48 V HN 0.637 nan 8.190 nan 0.000 0.453 49 V N 5.646 125.562 119.914 0.004 0.000 2.370 49 V HA 0.162 4.281 4.120 -0.001 0.000 0.257 49 V C 0.641 176.686 176.094 -0.082 0.000 1.064 49 V CA -0.208 62.105 62.300 0.022 0.000 0.975 49 V CB 0.355 32.246 31.823 0.113 0.000 1.067 49 V HN 0.866 nan 8.190 nan 0.000 0.485 50 N N 3.362 121.953 118.700 -0.182 0.000 2.424 50 N HA 0.488 5.228 4.740 -0.001 0.000 0.257 50 N C -0.065 175.296 175.510 -0.248 0.000 1.250 50 N CA 0.257 53.078 53.050 -0.382 0.000 0.946 50 N CB 1.439 39.439 38.487 -0.813 0.000 1.175 50 N HN 0.842 nan 8.380 nan 0.000 0.477 51 S N -1.099 114.460 115.700 -0.234 0.000 2.636 51 S HA 0.232 4.701 4.470 -0.001 0.000 0.268 51 S C -0.323 174.365 174.600 0.148 0.000 1.159 51 S CA -0.786 57.478 58.200 0.106 0.000 0.815 51 S CB 0.688 63.947 63.200 0.099 0.000 1.130 51 S HN 0.199 nan 8.310 nan 0.000 0.471 52 V N 1.010 121.085 119.914 0.269 0.000 3.620 52 V HA 0.215 4.335 4.120 -0.001 0.000 0.286 52 V C 0.887 177.039 176.094 0.096 0.000 1.288 52 V CA 0.479 62.900 62.300 0.202 0.000 1.178 52 V CB -1.929 30.000 31.823 0.176 0.000 0.986 52 V HN 1.022 nan 8.190 nan 0.000 0.431 53 C N -1.374 117.965 119.300 0.064 0.000 2.345 53 C HA 0.731 5.191 4.460 -0.001 0.000 0.369 53 C C 2.290 177.291 174.990 0.018 0.000 1.273 53 C CA 0.012 59.054 59.018 0.040 0.000 2.310 53 C CB 0.580 28.342 27.740 0.037 0.000 2.219 53 C HN 0.406 nan 8.230 nan 0.000 0.587 54 G N -0.624 108.185 108.800 0.016 0.000 2.421 54 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.217 54 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.217 54 G C 1.425 176.323 174.900 -0.003 0.000 1.143 54 G CA 1.392 46.496 45.100 0.007 0.000 0.784 54 G HN 1.288 nan 8.290 nan 0.000 0.541 55 C N -0.008 119.291 119.300 -0.002 0.000 2.464 55 C HA 0.520 4.979 4.460 -0.001 0.000 0.278 55 C C 3.132 178.103 174.990 -0.033 0.000 1.375 55 C CA 0.643 59.655 59.018 -0.009 0.000 1.761 55 C CB -0.871 26.871 27.740 0.003 0.000 1.944 55 C HN 0.458 nan 8.230 nan 0.000 0.509 56 A N 1.658 124.454 122.820 -0.041 0.000 1.902 56 A HA 0.210 4.530 4.320 -0.001 0.000 0.217 56 A C 2.602 180.137 177.584 -0.082 0.000 1.181 56 A CA 2.338 54.328 52.037 -0.078 0.000 0.623 56 A CB -1.229 17.718 19.000 -0.088 0.000 0.818 56 A HN 0.947 nan 8.150 nan 0.000 0.443 57 A N -0.866 121.921 122.820 -0.055 0.000 1.873 57 A HA 0.194 4.514 4.320 -0.001 0.000 0.215 57 A C 2.287 179.845 177.584 -0.044 0.000 1.186 57 A CA 1.826 53.833 52.037 -0.049 0.000 0.616 57 A CB -1.113 17.871 19.000 -0.026 0.000 0.823 57 A HN 0.794 nan 8.150 nan 0.000 0.442 58 G N -1.906 106.875 108.800 -0.031 0.000 2.939 58 G HA2 0.365 4.325 3.960 -0.001 0.000 0.210 58 G HA3 0.365 4.325 3.960 -0.001 0.000 0.210 58 G C 1.151 176.036 174.900 -0.024 0.000 1.160 58 G CA 0.598 45.684 45.100 -0.023 0.000 0.770 58 G HN 0.376 nan 8.290 nan 0.000 0.543 59 L N -1.180 120.022 121.223 -0.035 0.000 2.932 59 L HA 0.351 4.690 4.340 -0.001 0.000 0.168 59 L C 2.880 179.713 176.870 -0.061 0.000 1.125 59 L CA 0.638 55.457 54.840 -0.035 0.000 0.868 59 L CB -0.582 41.465 42.059 -0.019 0.000 1.496 59 L HN 0.045 nan 8.230 nan 0.000 0.519 60 A N 0.812 123.583 122.820 -0.082 0.000 1.845 60 A HA -0.174 4.145 4.320 -0.001 0.000 0.215 60 A C 2.294 179.797 177.584 -0.135 0.000 1.195 60 A CA 1.760 53.728 52.037 -0.114 0.000 0.616 60 A CB -0.634 18.286 19.000 -0.134 0.000 0.832 60 A HN 0.291 nan 8.150 nan 0.000 0.443 61 R N -0.415 119.992 120.500 -0.156 0.000 2.083 61 R HA -0.119 4.221 4.340 -0.001 0.000 0.237 61 R C -0.505 175.714 176.300 -0.136 0.000 1.137 61 R CA 1.832 57.814 56.100 -0.197 0.000 0.951 61 R CB -1.659 28.520 30.300 -0.202 0.000 0.851 61 R HN 0.413 nan 8.270 nan 0.000 0.434 62 P HA -0.090 nan 4.420 nan 0.000 0.217 62 P C 0.954 178.236 177.300 -0.031 0.000 1.150 62 P CA 1.625 64.696 63.100 -0.049 0.000 0.832 62 P CB -0.020 31.658 31.700 -0.037 0.000 0.787 63 A N 0.051 122.845 122.820 -0.043 0.000 1.898 63 A HA -0.058 4.262 4.320 -0.001 0.000 0.216 63 A C 2.329 179.914 177.584 0.001 0.000 1.181 63 A CA 2.040 54.059 52.037 -0.029 0.000 0.620 63 A CB -1.580 17.388 19.000 -0.053 0.000 0.819 63 A HN 0.184 nan 8.150 nan 0.000 0.442 64 A N -0.125 122.687 122.820 -0.013 0.000 1.858 64 A HA -0.104 4.216 4.320 -0.001 0.000 0.216 64 A C 2.484 180.192 177.584 0.206 0.000 1.190 64 A CA 2.685 54.772 52.037 0.083 0.000 0.617 64 A CB -1.521 17.457 19.000 -0.038 0.000 0.827 64 A HN 0.751 nan 8.150 nan 0.000 0.443 65 T N -1.815 112.805 114.554 0.111 0.000 2.746 65 T HA -0.236 4.114 4.350 -0.001 0.000 0.267 65 T C 1.914 176.705 174.700 0.151 0.000 1.039 65 T CA 1.660 63.874 62.100 0.191 0.000 1.142 65 T CB -0.529 68.384 68.868 0.076 0.000 0.866 65 T HN 0.603 nan 8.240 nan 0.000 0.444 66 Q N 1.211 121.067 119.800 0.093 0.000 2.050 66 Q HA 0.065 4.404 4.340 -0.001 0.000 0.202 66 Q C 2.929 178.996 176.000 0.111 0.000 0.980 66 Q CA 1.378 57.227 55.803 0.078 0.000 0.840 66 Q CB -0.582 28.182 28.738 0.044 0.000 0.898 66 Q HN 0.695 nan 8.270 nan 0.000 0.424 67 A N 1.123 124.026 122.820 0.140 0.000 1.869 67 A HA -0.243 4.076 4.320 -0.001 0.000 0.218 67 A C 2.411 180.196 177.584 0.334 0.000 1.203 67 A CA 2.416 54.583 52.037 0.216 0.000 0.638 67 A CB -1.450 17.668 19.000 0.196 0.000 0.831 67 A HN 0.382 nan 8.150 nan 0.000 0.450 68 V N -1.539 118.570 119.914 0.326 0.000 2.407 68 V HA -0.207 3.912 4.120 -0.001 0.000 0.248 68 V C 2.308 178.437 176.094 0.058 0.000 1.055 68 V CA 2.256 64.632 62.300 0.127 0.000 1.049 68 V CB -0.846 30.977 31.823 -0.000 0.000 0.662 68 V HN 0.497 nan 8.190 nan 0.000 0.455 69 L N 0.672 121.944 121.223 0.083 0.000 2.056 69 L HA -0.148 4.191 4.340 -0.001 0.000 0.207 69 L C 2.805 179.702 176.870 0.045 0.000 1.078 69 L CA 2.316 57.185 54.840 0.048 0.000 0.749 69 L CB -0.208 41.883 42.059 0.054 0.000 0.901 69 L HN 0.692 nan 8.230 nan 0.000 0.433 70 Q N -1.349 118.491 119.800 0.066 0.000 2.281 70 Q HA 0.045 4.385 4.340 -0.001 0.000 0.215 70 Q C 0.313 176.352 176.000 0.065 0.000 0.867 70 Q CA -0.277 55.558 55.803 0.054 0.000 0.940 70 Q CB 0.030 28.796 28.738 0.045 0.000 1.111 70 Q HN 0.311 nan 8.270 nan 0.000 0.513 71 N N 1.041 119.804 118.700 0.105 0.000 2.530 71 N HA 0.018 4.757 4.740 -0.001 0.000 0.277 71 N C -0.202 175.356 175.510 0.080 0.000 1.168 71 N CA 0.034 53.160 53.050 0.126 0.000 0.979 71 N CB 1.514 40.166 38.487 0.275 0.000 1.141 71 N HN 0.146 nan 8.380 nan 0.000 0.459 72 D N 0.864 121.302 120.400 0.063 0.000 2.117 72 D HA -0.030 4.610 4.640 -0.001 0.000 0.198 72 D C -0.155 176.157 176.300 0.021 0.000 0.982 72 D CA 1.275 55.295 54.000 0.032 0.000 0.828 72 D CB 0.298 41.114 40.800 0.026 0.000 0.967 72 D HN 0.356 nan 8.370 nan 0.000 0.464 73 K N -0.181 120.248 120.400 0.047 0.000 2.183 73 K HA 0.365 4.685 4.320 -0.001 0.000 0.274 73 K C -1.009 175.567 176.600 -0.040 0.000 1.009 73 K CA -0.350 55.949 56.287 0.020 0.000 0.888 73 K CB 1.380 33.914 32.500 0.057 0.000 1.078 73 K HN 0.077 nan 8.250 nan 0.000 0.459 74 T N 0.919 115.354 114.554 -0.199 0.000 2.868 74 T HA 0.450 4.800 4.350 -0.001 0.000 0.306 74 T C -2.867 171.546 174.700 -0.478 0.000 1.224 74 T CA -2.057 59.734 62.100 -0.516 0.000 1.012 74 T CB 1.523 70.178 68.868 -0.355 0.000 1.221 74 T HN 0.269 nan 8.240 nan 0.000 0.499 75 P HA 0.256 nan 4.420 nan 0.000 0.269 75 P C 0.215 177.378 177.300 -0.229 0.000 1.209 75 P CA -0.209 62.679 63.100 -0.352 0.000 0.776 75 P CB 0.448 31.947 31.700 -0.337 0.000 0.876 76 D N 0.053 120.374 120.400 -0.131 0.000 2.224 76 D HA -0.035 4.604 4.640 -0.001 0.000 0.205 76 D C 0.131 176.386 176.300 -0.076 0.000 0.965 76 D CA 1.426 55.372 54.000 -0.089 0.000 0.852 76 D CB 0.039 40.809 40.800 -0.048 0.000 0.947 76 D HN 0.436 nan 8.370 nan 0.000 0.494 77 N N 0.110 118.773 118.700 -0.061 0.000 2.240 77 N HA 0.299 5.038 4.740 -0.001 0.000 0.302 77 N C -0.709 174.701 175.510 -0.166 0.000 1.106 77 N CA -0.287 52.739 53.050 -0.040 0.000 0.778 77 N CB 2.362 40.969 38.487 0.200 0.000 1.431 77 N HN -0.120 nan 8.380 nan 0.000 0.479 78 T N -2.085 112.288 114.554 -0.301 0.000 2.949 78 T HA 0.614 4.964 4.350 -0.001 0.000 0.300 78 T C -0.225 174.261 174.700 -0.356 0.000 0.988 78 T CA -0.711 61.067 62.100 -0.538 0.000 0.993 78 T CB 0.500 68.643 68.868 -1.209 0.000 0.984 78 T HN 0.383 nan 8.240 nan 0.000 0.442 79 V N -0.694 119.157 119.914 -0.105 0.000 3.130 79 V HA 1.008 5.128 4.120 -0.001 0.000 0.310 79 V C -0.623 175.557 176.094 0.144 0.000 1.158 79 V CA -0.746 61.509 62.300 -0.076 0.000 1.029 79 V CB 1.701 33.240 31.823 -0.473 0.000 1.057 79 V HN 1.117 nan 8.190 nan 0.000 0.436 80 T N 1.034 115.626 114.554 0.062 0.000 2.956 80 T HA 0.701 5.051 4.350 -0.001 0.000 0.312 80 T C -1.143 173.566 174.700 0.015 0.000 1.151 80 T CA 0.078 62.198 62.100 0.034 0.000 1.024 80 T CB 1.528 70.363 68.868 -0.055 0.000 1.140 80 T HN 2.153 nan 8.240 nan 0.000 0.473 81 V N 2.750 122.684 119.914 0.033 0.000 2.555 81 V HA 0.694 4.813 4.120 -0.001 0.000 0.302 81 V C -0.582 175.566 176.094 0.090 0.000 1.038 81 V CA -1.082 61.260 62.300 0.070 0.000 0.887 81 V CB 1.462 33.332 31.823 0.079 0.000 0.991 81 V HN 0.913 nan 8.190 nan 0.000 0.434 82 F N 4.019 123.970 119.950 0.001 0.000 2.377 82 F HA 0.690 5.217 4.527 -0.001 0.000 0.360 82 F C 1.132 176.936 175.800 0.006 0.000 1.147 82 F CA -0.686 57.311 58.000 -0.005 0.000 1.170 82 F CB 0.346 39.338 39.000 -0.014 0.000 1.339 82 F HN 0.947 nan 8.300 nan 0.000 0.552 83 A N 4.029 127.062 122.820 0.354 0.000 2.567 83 A HA 0.366 4.685 4.320 -0.001 0.000 0.240 83 A C 1.330 179.054 177.584 0.234 0.000 1.053 83 A CA 0.850 53.027 52.037 0.234 0.000 0.755 83 A CB -0.451 18.645 19.000 0.160 0.000 0.978 83 A HN 1.527 nan 8.150 nan 0.000 0.507 84 G N 1.100 109.966 108.800 0.111 0.000 2.304 84 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.252 84 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.252 84 G C 0.908 175.781 174.900 -0.045 0.000 1.014 84 G CA 0.819 45.947 45.100 0.047 0.000 0.619 84 G HN 0.698 nan 8.290 nan 0.000 0.525 85 Q N -0.013 119.702 119.800 -0.141 0.000 2.387 85 Q HA 0.161 4.501 4.340 -0.001 0.000 0.208 85 Q C 0.147 176.055 176.000 -0.154 0.000 0.935 85 Q CA 0.987 56.596 55.803 -0.322 0.000 0.891 85 Q CB 0.301 28.459 28.738 -0.966 0.000 1.007 85 Q HN 0.530 nan 8.270 nan 0.000 0.548 86 D N 1.170 121.544 120.400 -0.043 0.000 2.590 86 D HA 0.168 4.807 4.640 -0.001 0.000 0.280 86 D C 0.458 176.783 176.300 0.040 0.000 1.197 86 D CA -0.133 53.877 54.000 0.017 0.000 0.967 86 D CB 1.080 41.919 40.800 0.065 0.000 0.987 86 D HN -0.079 nan 8.370 nan 0.000 0.508 87 K N 0.836 121.249 120.400 0.022 0.000 2.020 87 K HA -0.222 4.098 4.320 -0.001 0.000 0.212 87 K C 1.957 178.574 176.600 0.029 0.000 1.050 87 K CA 1.435 57.740 56.287 0.029 0.000 0.929 87 K CB 0.167 32.679 32.500 0.019 0.000 0.714 87 K HN 0.434 nan 8.250 nan 0.000 0.443 88 E N 0.286 120.500 120.200 0.024 0.000 2.106 88 E HA -0.143 4.207 4.350 -0.001 0.000 0.192 88 E C 2.013 178.631 176.600 0.029 0.000 0.984 88 E CA 1.083 57.496 56.400 0.022 0.000 0.806 88 E CB -0.269 29.442 29.700 0.019 0.000 0.750 88 E HN 0.232 nan 8.360 nan 0.000 0.458 89 A N 1.293 124.136 122.820 0.038 0.000 1.917 89 A HA -0.201 4.118 4.320 -0.001 0.000 0.219 89 A C 2.444 180.054 177.584 0.043 0.000 1.182 89 A CA 2.253 54.318 52.037 0.047 0.000 0.633 89 A CB -1.206 17.826 19.000 0.054 0.000 0.819 89 A HN 0.379 nan 8.150 nan 0.000 0.448 90 T N 0.087 114.668 114.554 0.046 0.000 2.737 90 T HA 0.041 4.390 4.350 -0.001 0.000 0.265 90 T C 2.271 176.973 174.700 0.002 0.000 1.038 90 T CA 1.554 63.678 62.100 0.040 0.000 1.144 90 T CB -0.495 68.414 68.868 0.068 0.000 0.866 90 T HN 0.610 nan 8.240 nan 0.000 0.434 91 A N 1.645 124.468 122.820 0.006 0.000 1.908 91 A HA -0.150 4.170 4.320 -0.001 0.000 0.218 91 A C 2.184 179.746 177.584 -0.037 0.000 1.181 91 A CA 2.196 54.224 52.037 -0.015 0.000 0.627 91 A CB -0.554 18.444 19.000 -0.005 0.000 0.818 91 A HN 0.431 nan 8.150 nan 0.000 0.445 92 K N -0.881 119.515 120.400 -0.007 0.000 2.002 92 K HA -0.164 4.156 4.320 -0.001 0.000 0.209 92 K C 1.983 178.606 176.600 0.039 0.000 1.048 92 K CA 2.073 58.371 56.287 0.018 0.000 0.930 92 K CB -0.387 32.154 32.500 0.069 0.000 0.714 92 K HN 0.328 nan 8.250 nan 0.000 0.438 93 M N 0.805 120.411 119.600 0.009 0.000 2.108 93 M HA -0.092 4.388 4.480 -0.001 0.000 0.261 93 M C 1.818 177.810 176.300 -0.513 0.000 1.066 93 M CA 1.673 56.920 55.300 -0.088 0.000 1.107 93 M CB -0.197 32.343 32.600 -0.100 0.000 1.356 93 M HN 0.099 nan 8.290 nan 0.000 0.406 94 R N -0.162 120.073 120.500 -0.443 0.000 2.249 94 R HA -0.139 4.201 4.340 -0.001 0.000 0.230 94 R C 1.842 177.935 176.300 -0.346 0.000 1.121 94 R CA 1.534 57.333 56.100 -0.501 0.000 0.997 94 R CB -0.283 29.921 30.300 -0.159 0.000 0.867 94 R HN 0.599 nan 8.270 nan 0.000 0.465 95 E N -1.065 118.987 120.200 -0.247 0.000 2.274 95 E HA -0.155 4.195 4.350 -0.001 0.000 0.194 95 E C 0.855 177.313 176.600 -0.237 0.000 0.996 95 E CA 0.775 57.041 56.400 -0.222 0.000 0.840 95 E CB 0.122 29.665 29.700 -0.261 0.000 0.772 95 E HN 0.453 nan 8.360 nan 0.000 0.491 96 Y N -0.559 119.641 120.300 -0.167 0.000 2.583 96 Y HA 0.015 4.565 4.550 -0.000 0.000 0.293 96 Y C 0.575 176.653 175.900 0.298 0.000 1.157 96 Y CA 0.397 58.517 58.100 0.034 0.000 1.315 96 Y CB 0.195 38.703 38.460 0.079 0.000 1.021 96 Y HN -0.034 nan 8.280 nan 0.000 0.536 97 F N 0.700 120.705 119.950 0.093 0.000 2.640 97 F HA 0.113 4.640 4.527 -0.001 0.000 0.331 97 F C 1.408 177.155 175.800 -0.089 0.000 1.200 97 F CA -0.532 57.457 58.000 -0.018 0.000 1.278 97 F CB -0.123 38.830 39.000 -0.080 0.000 1.571 97 F HN 0.065 nan 8.300 nan 0.000 0.576 98 T N -2.480 112.142 114.554 0.113 0.000 2.778 98 T HA -0.221 4.129 4.350 -0.001 0.000 0.269 98 T C 2.068 176.760 174.700 -0.014 0.000 1.050 98 T CA 1.507 63.621 62.100 0.023 0.000 1.137 98 T CB -0.349 68.528 68.868 0.015 0.000 0.860 98 T HN 0.548 nan 8.240 nan 0.000 0.468 99 G N 0.995 109.771 108.800 -0.040 0.000 2.662 99 G HA2 0.497 4.457 3.960 -0.001 0.000 0.212 99 G HA3 0.497 4.457 3.960 -0.001 0.000 0.212 99 G C 0.566 175.369 174.900 -0.160 0.000 1.141 99 G CA 0.112 45.163 45.100 -0.081 0.000 0.797 99 G HN 0.865 nan 8.290 nan 0.000 0.531 100 A N 0.357 123.009 122.820 -0.281 0.000 2.327 100 A HA 0.783 5.102 4.320 -0.001 0.000 0.283 100 A C 0.529 177.962 177.584 -0.252 0.000 1.127 100 A CA 0.169 51.888 52.037 -0.531 0.000 0.810 100 A CB 0.748 18.863 19.000 -1.476 0.000 1.066 100 A HN 0.767 nan 8.150 nan 0.000 0.492 101 A N 3.029 125.757 122.820 -0.153 0.000 2.351 101 A HA 0.654 4.974 4.320 -0.001 0.000 0.257 101 A C -2.379 175.243 177.584 0.062 0.000 1.087 101 A CA -1.280 50.750 52.037 -0.012 0.000 0.798 101 A CB -0.503 18.523 19.000 0.043 0.000 1.033 101 A HN 0.636 nan 8.150 nan 0.000 0.488 102 P HA 0.404 nan 4.420 nan 0.000 0.280 102 P C -0.636 176.757 177.300 0.155 0.000 1.244 102 P CA -0.069 63.114 63.100 0.140 0.000 0.784 102 P CB 1.151 32.904 31.700 0.089 0.000 0.913 103 S N 0.691 116.504 115.700 0.190 0.000 2.567 103 S HA 0.780 5.249 4.470 -0.001 0.000 0.270 103 S C -1.097 173.569 174.600 0.111 0.000 1.152 103 S CA -0.777 57.504 58.200 0.135 0.000 0.835 103 S CB 1.202 64.476 63.200 0.124 0.000 1.115 103 S HN 0.486 nan 8.310 nan 0.000 0.459 104 S N 0.327 116.070 115.700 0.071 0.000 2.540 104 S HA 0.812 5.281 4.470 -0.001 0.000 0.275 104 S C -3.286 171.324 174.600 0.018 0.000 1.123 104 S CA -1.286 56.940 58.200 0.043 0.000 0.907 104 S CB 1.566 64.805 63.200 0.065 0.000 1.081 104 S HN 0.713 nan 8.310 nan 0.000 0.476 105 P HA 0.437 nan 4.420 nan 0.000 0.274 105 P C -0.489 176.760 177.300 -0.085 0.000 1.237 105 P CA -0.251 62.815 63.100 -0.056 0.000 0.793 105 P CB 1.059 32.701 31.700 -0.096 0.000 0.977 106 S N 0.329 115.963 115.700 -0.110 0.000 2.625 106 S HA 0.820 5.290 4.470 -0.001 0.000 0.271 106 S C -0.852 173.581 174.600 -0.277 0.000 1.161 106 S CA -0.888 57.166 58.200 -0.244 0.000 0.820 106 S CB 1.522 64.633 63.200 -0.148 0.000 1.137 106 S HN 0.395 nan 8.310 nan 0.000 0.470 107 M N 0.790 120.074 119.600 -0.526 0.000 2.433 107 M HA 0.738 5.218 4.480 -0.001 0.000 0.290 107 M C -1.243 174.752 176.300 -0.508 0.000 1.173 107 M CA -0.644 54.440 55.300 -0.361 0.000 0.905 107 M CB 2.570 35.018 32.600 -0.253 0.000 1.692 107 M HN 1.032 nan 8.290 nan 0.000 0.462 108 A N 2.855 125.530 122.820 -0.241 0.000 2.393 108 A HA 0.839 5.158 4.320 -0.001 0.000 0.306 108 A C -1.729 175.818 177.584 -0.062 0.000 1.050 108 A CA -0.641 51.259 52.037 -0.227 0.000 0.724 108 A CB 1.651 20.320 19.000 -0.552 0.000 1.248 108 A HN 0.887 nan 8.150 nan 0.000 0.424 109 L N 3.001 124.215 121.223 -0.016 0.000 2.296 109 L HA 0.521 4.861 4.340 -0.001 0.000 0.286 109 L C -1.472 175.401 176.870 0.004 0.000 1.023 109 L CA -0.775 54.102 54.840 0.062 0.000 0.812 109 L CB 1.256 43.396 42.059 0.135 0.000 1.223 109 L HN 0.620 nan 8.230 nan 0.000 0.421 110 L N 4.560 125.803 121.223 0.033 0.000 2.330 110 L HA 0.479 4.819 4.340 -0.001 0.000 0.271 110 L C -0.333 176.547 176.870 0.017 0.000 1.013 110 L CA -0.523 54.335 54.840 0.030 0.000 0.816 110 L CB 1.852 43.959 42.059 0.080 0.000 1.287 110 L HN 0.471 nan 8.230 nan 0.000 0.435 111 K N 0.684 121.090 120.400 0.010 0.000 2.483 111 K HA 0.775 5.095 4.320 -0.001 0.000 0.256 111 K C 0.384 176.988 176.600 0.008 0.000 0.961 111 K CA -0.220 56.075 56.287 0.014 0.000 0.873 111 K CB 1.358 33.874 32.500 0.027 0.000 1.107 111 K HN 0.694 nan 8.250 nan 0.000 0.432 112 G N 3.802 112.593 108.800 -0.016 0.000 2.561 112 G HA2 -0.421 3.539 3.960 -0.001 0.000 0.289 112 G HA3 -0.421 3.539 3.960 -0.001 0.000 0.289 112 G C 0.070 174.942 174.900 -0.047 0.000 1.169 112 G CA 0.417 45.492 45.100 -0.041 0.000 0.980 112 G HN 0.812 nan 8.290 nan 0.000 0.550 113 K N 0.843 121.238 120.400 -0.009 0.000 2.455 113 K HA 0.468 4.787 4.320 -0.001 0.000 0.206 113 K C 0.411 177.097 176.600 0.144 0.000 1.027 113 K CA 0.377 56.683 56.287 0.032 0.000 1.113 113 K CB 0.939 33.450 32.500 0.017 0.000 0.850 113 K HN 0.626 nan 8.250 nan 0.000 0.503 114 E N 1.751 122.008 120.200 0.095 0.000 2.156 114 E HA 0.156 4.506 4.350 -0.001 0.000 0.279 114 E C -0.802 175.838 176.600 0.067 0.000 0.965 114 E CA -0.770 55.688 56.400 0.096 0.000 0.789 114 E CB 1.366 31.103 29.700 0.062 0.000 1.098 114 E HN -0.028 nan 8.360 nan 0.000 0.397 115 V N 5.267 125.222 119.914 0.069 0.000 2.529 115 V HA -0.039 4.081 4.120 -0.001 0.000 0.292 115 V C 0.828 176.907 176.094 -0.025 0.000 1.028 115 V CA 0.228 62.523 62.300 -0.008 0.000 1.074 115 V CB 1.263 33.044 31.823 -0.070 0.000 0.958 115 V HN 0.747 nan 8.190 nan 0.000 0.481 116 V N 4.128 124.002 119.914 -0.066 0.000 3.635 116 V HA 0.266 4.385 4.120 -0.001 0.000 0.266 116 V C -0.033 175.999 176.094 -0.104 0.000 1.316 116 V CA 0.393 62.604 62.300 -0.148 0.000 1.060 116 V CB 0.121 31.747 31.823 -0.328 0.000 0.820 116 V HN 1.007 nan 8.190 nan 0.000 0.447 117 H N -1.066 117.917 119.070 -0.144 0.000 3.112 117 H HA 0.472 5.028 4.556 -0.000 0.000 0.347 117 H C -2.009 173.326 175.328 0.013 0.000 1.188 117 H CA -1.014 54.997 56.048 -0.061 0.000 1.240 117 H CB 1.640 31.352 29.762 -0.084 0.000 1.920 117 H HN -0.000 nan 8.280 nan 0.000 0.535 118 F N 5.065 124.604 119.950 -0.684 0.000 2.556 118 F HA 0.600 5.127 4.527 -0.000 0.000 0.314 118 F C -1.340 174.101 175.800 -0.598 0.000 1.106 118 F CA -0.713 56.966 58.000 -0.534 0.000 0.911 118 F CB 1.212 40.010 39.000 -0.336 0.000 1.190 118 F HN 0.478 nan 8.300 nan 0.000 0.448 119 I N 7.600 127.493 120.570 -1.129 0.000 2.405 119 I HA 0.320 4.490 4.170 -0.001 0.000 0.280 119 I C -2.483 173.062 176.117 -0.954 0.000 1.027 119 I CA -2.001 58.809 61.300 -0.816 0.000 1.161 119 I CB 1.212 38.883 38.000 -0.549 0.000 1.300 119 I HN 0.324 nan 8.210 nan 0.000 0.463 120 P HA 0.187 nan 4.420 nan 0.000 0.274 120 P C 0.717 177.791 177.300 -0.376 0.000 1.246 120 P CA -0.576 62.283 63.100 -0.403 0.000 0.795 120 P CB 0.836 32.341 31.700 -0.325 0.000 1.006 121 R N 1.452 121.844 120.500 -0.181 0.000 2.119 121 R HA -0.265 4.075 4.340 -0.001 0.000 0.246 121 R C 1.953 178.220 176.300 -0.056 0.000 1.146 121 R CA 2.366 58.411 56.100 -0.092 0.000 0.962 121 R CB -0.973 29.331 30.300 0.006 0.000 0.863 121 R HN 0.699 nan 8.270 nan 0.000 0.442 122 H N -0.695 118.387 119.070 0.021 0.000 2.545 122 H HA 0.060 4.615 4.556 -0.001 0.000 0.282 122 H C 0.911 176.278 175.328 0.065 0.000 1.020 122 H CA 1.093 57.177 56.048 0.060 0.000 1.243 122 H CB -0.029 29.774 29.762 0.069 0.000 1.377 122 H HN 0.255 nan 8.280 nan 0.000 0.581 123 E N 0.070 120.143 120.200 -0.212 0.000 2.474 123 E HA 0.161 4.511 4.350 -0.001 0.000 0.195 123 E C 1.204 177.511 176.600 -0.487 0.000 1.039 123 E CA 0.169 56.326 56.400 -0.406 0.000 0.881 123 E CB 0.548 30.006 29.700 -0.403 0.000 0.970 123 E HN 0.653 nan 8.360 nan 0.000 0.486 124 I N -0.204 120.270 120.570 -0.160 0.000 3.518 124 I HA 0.023 4.193 4.170 -0.001 0.000 0.260 124 I C 1.001 177.183 176.117 0.108 0.000 1.148 124 I CA -0.245 61.014 61.300 -0.069 0.000 1.440 124 I CB 0.146 38.083 38.000 -0.104 0.000 1.485 124 I HN -0.107 nan 8.210 nan 0.000 0.456 125 E N 2.033 122.297 120.200 0.106 0.000 2.558 125 E HA 0.121 4.470 4.350 -0.001 0.000 0.255 125 E C 0.919 177.635 176.600 0.193 0.000 0.968 125 E CA 1.209 57.682 56.400 0.122 0.000 0.939 125 E CB 0.227 29.985 29.700 0.096 0.000 0.921 125 E HN 0.508 nan 8.360 nan 0.000 0.477 126 G N 3.276 112.125 108.800 0.082 0.000 2.148 126 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.254 126 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.254 126 G C -0.274 174.492 174.900 -0.223 0.000 0.981 126 G CA 0.581 45.654 45.100 -0.046 0.000 0.670 126 G HN 0.721 nan 8.290 nan 0.000 0.528 127 H N 0.070 119.141 119.070 0.002 0.000 2.754 127 H HA 0.642 5.197 4.556 -0.001 0.000 0.352 127 H C -0.006 175.316 175.328 -0.010 0.000 1.213 127 H CA -0.089 55.957 56.048 -0.003 0.000 1.244 127 H CB 1.424 31.182 29.762 -0.007 0.000 1.843 127 H HN 0.383 nan 8.280 nan 0.000 0.587 128 D N -0.665 119.802 120.400 0.111 0.000 2.392 128 D HA 0.134 4.774 4.640 -0.001 0.000 0.246 128 D C 1.027 177.351 176.300 0.039 0.000 1.013 128 D CA -0.695 53.336 54.000 0.051 0.000 0.993 128 D CB 0.894 41.709 40.800 0.024 0.000 1.219 128 D HN 0.189 nan 8.370 nan 0.000 0.538 129 M N 0.452 120.061 119.600 0.016 0.000 2.706 129 M HA -0.257 4.223 4.480 -0.001 0.000 0.266 129 M C 2.325 178.625 176.300 -0.001 0.000 1.060 129 M CA 2.890 58.191 55.300 0.002 0.000 1.070 129 M CB -1.819 30.780 32.600 -0.001 0.000 1.241 129 M HN 0.825 nan 8.290 nan 0.000 0.488 130 E N -0.066 120.135 120.200 0.002 0.000 2.086 130 E HA -0.286 4.064 4.350 -0.001 0.000 0.200 130 E C 1.849 178.447 176.600 -0.004 0.000 1.012 130 E CA 2.209 58.608 56.400 -0.002 0.000 0.812 130 E CB -1.162 28.540 29.700 0.002 0.000 0.743 130 E HN 0.748 nan 8.360 nan 0.000 0.453 131 E N -0.341 119.868 120.200 0.014 0.000 2.070 131 E HA -0.164 4.185 4.350 -0.001 0.000 0.197 131 E C 2.190 178.782 176.600 -0.014 0.000 1.004 131 E CA 1.603 58.018 56.400 0.026 0.000 0.805 131 E CB -0.286 29.468 29.700 0.090 0.000 0.744 131 E HN 0.685 nan 8.360 nan 0.000 0.451 132 I N 0.297 120.850 120.570 -0.028 0.000 2.315 132 I HA -0.264 3.906 4.170 -0.001 0.000 0.248 132 I C 2.490 178.553 176.117 -0.090 0.000 1.117 132 I CA 0.543 61.795 61.300 -0.081 0.000 1.404 132 I CB -0.311 37.642 38.000 -0.078 0.000 1.071 132 I HN 0.227 nan 8.210 nan 0.000 0.419 133 M N 0.702 120.262 119.600 -0.066 0.000 2.082 133 M HA -0.253 4.227 4.480 -0.001 0.000 0.258 133 M C 2.374 178.608 176.300 -0.109 0.000 1.071 133 M CA 2.013 57.267 55.300 -0.076 0.000 1.103 133 M CB -1.077 31.500 32.600 -0.039 0.000 1.307 133 M HN 0.055 nan 8.290 nan 0.000 0.409 134 K N 0.616 120.970 120.400 -0.077 0.000 2.103 134 K HA -0.136 4.184 4.320 -0.001 0.000 0.207 134 K C 1.741 178.275 176.600 -0.111 0.000 1.048 134 K CA 1.129 57.368 56.287 -0.080 0.000 0.930 134 K CB -0.492 31.981 32.500 -0.045 0.000 0.716 134 K HN 0.260 nan 8.250 nan 0.000 0.444 135 N N 0.675 119.314 118.700 -0.102 0.000 2.069 135 N HA -0.150 4.590 4.740 -0.001 0.000 0.191 135 N C 1.541 176.958 175.510 -0.155 0.000 1.031 135 N CA 1.440 54.437 53.050 -0.087 0.000 0.852 135 N CB -0.156 38.292 38.487 -0.066 0.000 1.018 135 N HN 0.144 nan 8.380 nan 0.000 0.423 136 L N 0.376 121.450 121.223 -0.249 0.000 1.994 136 L HA -0.162 4.178 4.340 -0.001 0.000 0.208 136 L C 2.562 178.922 176.870 -0.850 0.000 1.071 136 L CA 1.867 56.389 54.840 -0.529 0.000 0.745 136 L CB -1.127 40.613 42.059 -0.532 0.000 0.892 136 L HN 0.337 nan 8.230 nan 0.000 0.431 137 T N -2.164 112.062 114.554 -0.547 0.000 2.788 137 T HA -0.167 4.182 4.350 -0.001 0.000 0.268 137 T C 1.920 176.501 174.700 -0.200 0.000 1.044 137 T CA 1.014 62.901 62.100 -0.354 0.000 1.139 137 T CB -0.502 68.291 68.868 -0.125 0.000 0.867 137 T HN 0.334 nan 8.240 nan 0.000 0.454 138 A N 1.932 124.639 122.820 -0.188 0.000 1.933 138 A HA 0.324 4.644 4.320 -0.001 0.000 0.218 138 A C 2.820 180.321 177.584 -0.137 0.000 1.175 138 A CA 1.819 53.776 52.037 -0.132 0.000 0.628 138 A CB -1.366 17.556 19.000 -0.129 0.000 0.814 138 A HN 0.725 nan 8.150 nan 0.000 0.444 139 A N -0.511 122.175 122.820 -0.222 0.000 1.858 139 A HA -0.001 4.319 4.320 -0.001 0.000 0.216 139 A C 1.896 179.599 177.584 0.198 0.000 1.190 139 A CA 1.656 53.627 52.037 -0.109 0.000 0.617 139 A CB -0.810 18.069 19.000 -0.202 0.000 0.827 139 A HN 0.431 nan 8.150 nan 0.000 0.443 140 F N 0.999 120.973 119.950 0.040 0.000 2.120 140 F HA -0.173 4.354 4.527 -0.001 0.000 0.300 140 F C 2.056 177.866 175.800 0.017 0.000 1.095 140 F CA 1.186 59.211 58.000 0.042 0.000 1.249 140 F CB -1.199 37.813 39.000 0.020 0.000 0.995 140 F HN 0.255 nan 8.300 nan 0.000 0.480 141 D N -0.247 120.254 120.400 0.168 0.000 2.219 141 D HA -0.063 4.577 4.640 -0.001 0.000 0.205 141 D C 2.249 178.539 176.300 -0.015 0.000 0.970 141 D CA 1.263 55.299 54.000 0.060 0.000 0.851 141 D CB -0.296 40.513 40.800 0.016 0.000 0.943 141 D HN 0.265 nan 8.370 nan 0.000 0.488 142 A N -0.411 122.366 122.820 -0.072 0.000 2.081 142 A HA 0.043 4.362 4.320 -0.001 0.000 0.214 142 A C 0.544 177.848 177.584 -0.466 0.000 1.158 142 A CA 0.657 52.511 52.037 -0.305 0.000 0.724 142 A CB -0.070 18.656 19.000 -0.457 0.000 0.826 142 A HN 0.231 nan 8.150 nan 0.000 0.463 143 H N 0.000 119.094 119.070 0.039 0.000 2.539 143 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 143 H CA 0.000 56.072 56.048 0.040 0.000 1.023 143 H CB 0.000 29.796 29.762 0.057 0.000 1.292 143 H HN 0.000 nan 8.280 nan 0.000 0.496