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 2i2v_1_T DATA FIRST_RESID 1 DATA SEQUENCE MIREERLLKV LRAPHVSEKA STAMEKSNTI VLKVAKDATK AEIKAAVQKL DATA SEQUENCE FEVEVEVVNT LVVKGKVKRH GQRIGRRSDW KKAYVTLKEG QNL 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 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 I N 0.081 120.652 120.570 0.002 0.000 3.812 2 I HA 0.180 4.350 4.170 -0.000 0.000 0.292 2 I C 0.324 176.441 176.117 0.001 0.000 1.206 2 I CA 0.828 62.129 61.300 0.001 0.000 1.370 2 I CB -0.268 37.732 38.000 0.001 0.000 1.328 2 I HN 0.534 nan 8.210 nan 0.000 0.453 3 R N 2.328 122.829 120.500 0.001 0.000 2.358 3 R HA 0.389 4.729 4.340 -0.000 0.000 0.309 3 R C -0.362 175.939 176.300 0.002 0.000 1.026 3 R CA -0.553 55.548 56.100 0.001 0.000 0.909 3 R CB 1.165 31.465 30.300 -0.001 0.000 1.153 3 R HN -0.045 nan 8.270 nan 0.000 0.515 4 E N 2.685 122.887 120.200 0.003 0.000 2.604 4 E HA -0.165 4.185 4.350 -0.000 0.000 0.267 4 E C 0.893 177.496 176.600 0.005 0.000 0.970 4 E CA 0.489 56.892 56.400 0.004 0.000 0.956 4 E CB 0.692 30.395 29.700 0.004 0.000 0.939 4 E HN 0.691 nan 8.360 nan 0.000 0.465 5 E N 4.082 124.286 120.200 0.007 0.000 2.338 5 E HA -0.182 4.168 4.350 -0.000 0.000 0.197 5 E C 1.181 177.787 176.600 0.009 0.000 1.007 5 E CA 0.636 57.042 56.400 0.009 0.000 0.849 5 E CB -0.040 29.668 29.700 0.013 0.000 0.774 5 E HN 0.346 nan 8.360 nan 0.000 0.506 6 R N 0.116 120.621 120.500 0.008 0.000 2.170 6 R HA -0.030 4.310 4.340 -0.000 0.000 0.242 6 R C 1.076 177.380 176.300 0.007 0.000 1.145 6 R CA 0.725 56.829 56.100 0.007 0.000 0.984 6 R CB -0.099 30.205 30.300 0.006 0.000 0.869 6 R HN 0.214 nan 8.270 nan 0.000 0.455 7 L N 1.141 122.367 121.223 0.006 0.000 3.100 7 L HA 0.259 4.599 4.340 -0.000 0.000 0.259 7 L C -0.447 176.425 176.870 0.003 0.000 1.316 7 L CA 0.236 55.079 54.840 0.005 0.000 0.992 7 L CB 0.565 42.626 42.059 0.003 0.000 1.390 7 L HN 0.136 nan 8.230 nan 0.000 0.550 8 L N 1.665 122.891 121.223 0.005 0.000 3.096 8 L HA 0.224 4.564 4.340 -0.000 0.000 0.272 8 L C 0.693 177.566 176.870 0.004 0.000 1.311 8 L CA -0.059 54.782 54.840 0.002 0.000 0.943 8 L CB 0.019 42.080 42.059 0.004 0.000 1.348 8 L HN 0.133 nan 8.230 nan 0.000 0.562 9 K N -0.361 120.042 120.400 0.005 0.000 3.129 9 K HA 0.228 4.548 4.320 -0.000 0.000 0.224 9 K C 0.448 177.050 176.600 0.003 0.000 1.249 9 K CA -0.123 56.169 56.287 0.009 0.000 1.177 9 K CB 0.617 33.124 32.500 0.011 0.000 1.393 9 K HN 0.094 nan 8.250 nan 0.000 0.459 10 V N 0.054 119.964 119.914 -0.007 0.000 2.374 10 V HA -0.014 4.106 4.120 -0.000 0.000 0.241 10 V C 0.957 177.040 176.094 -0.018 0.000 1.034 10 V CA 0.474 62.767 62.300 -0.012 0.000 1.037 10 V CB -0.204 31.605 31.823 -0.025 0.000 0.682 10 V HN 0.411 nan 8.190 nan 0.000 0.463 11 L N 1.916 123.115 121.223 -0.040 0.000 2.534 11 L HA 0.196 4.536 4.340 -0.000 0.000 0.271 11 L C 1.204 178.078 176.870 0.006 0.000 1.178 11 L CA 1.079 55.891 54.840 -0.048 0.000 0.907 11 L CB -0.567 41.423 42.059 -0.114 0.000 1.164 11 L HN 0.352 nan 8.230 nan 0.000 0.482 12 R N 1.963 122.469 120.500 0.010 0.000 2.453 12 R HA 0.570 4.910 4.340 -0.000 0.000 0.233 12 R C -0.065 176.242 176.300 0.012 0.000 0.895 12 R CA 0.279 56.386 56.100 0.012 0.000 1.028 12 R CB 1.133 31.431 30.300 -0.003 0.000 1.255 12 R HN 0.703 nan 8.270 nan 0.000 0.571 13 A N 1.863 124.696 122.820 0.022 0.000 2.586 13 A HA 0.356 4.676 4.320 -0.000 0.000 0.298 13 A C -2.994 174.618 177.584 0.047 0.000 1.013 13 A CA -1.130 50.921 52.037 0.023 0.000 0.707 13 A CB 1.343 20.324 19.000 -0.031 0.000 1.276 13 A HN -0.152 nan 8.150 nan 0.000 0.414 14 P HA 0.289 nan 4.420 nan 0.000 0.292 14 P C 0.152 177.512 177.300 0.101 0.000 1.287 14 P CA 0.096 63.252 63.100 0.094 0.000 0.800 14 P CB 1.169 32.926 31.700 0.094 0.000 0.945 15 H N 3.588 122.649 119.070 -0.014 0.000 2.319 15 H HA -0.118 4.438 4.556 -0.000 0.000 0.299 15 H C 0.998 176.314 175.328 -0.019 0.000 1.092 15 H CA 1.708 57.741 56.048 -0.025 0.000 1.302 15 H CB -0.868 28.889 29.762 -0.008 0.000 1.373 15 H HN 0.138 nan 8.280 nan 0.000 0.497 16 V N 0.027 119.974 119.914 0.054 0.000 3.883 16 V HA -0.271 3.849 4.120 -0.000 0.000 0.217 16 V C 0.017 176.063 176.094 -0.081 0.000 0.472 16 V CA 1.200 63.493 62.300 -0.012 0.000 0.955 16 V CB -2.509 29.299 31.823 -0.025 0.000 1.038 16 V HN 0.405 nan 8.190 nan 0.000 1.215 17 S N 0.479 116.098 115.700 -0.134 0.000 2.530 17 S HA 0.544 5.014 4.470 -0.000 0.000 0.322 17 S C 0.277 174.850 174.600 -0.045 0.000 1.085 17 S CA -0.585 57.502 58.200 -0.189 0.000 1.096 17 S CB 1.552 64.436 63.200 -0.527 0.000 0.988 17 S HN 0.708 nan 8.310 nan 0.000 0.466 18 E N 1.449 121.636 120.200 -0.023 0.000 6.294 18 E HA -0.292 4.058 4.350 -0.000 0.000 0.173 18 E C -0.098 176.529 176.600 0.045 0.000 1.511 18 E CA 0.470 56.878 56.400 0.013 0.000 2.628 18 E CB -0.151 29.558 29.700 0.015 0.000 1.927 18 E HN 0.629 nan 8.360 nan 0.000 0.413 19 K N 1.107 121.535 120.400 0.047 0.000 1.826 19 K HA 0.000 4.320 4.320 -0.000 0.000 0.214 19 K C 0.074 176.727 176.600 0.088 0.000 1.139 19 K CA 0.833 57.155 56.287 0.059 0.000 1.311 19 K CB -0.615 31.913 32.500 0.048 0.000 1.014 19 K HN 0.505 nan 8.250 nan 0.000 0.272 20 A N 0.753 123.637 122.820 0.106 0.000 3.402 20 A HA -0.115 4.205 4.320 -0.000 0.000 0.115 20 A C 1.318 178.991 177.584 0.149 0.000 1.337 20 A CA 0.205 52.336 52.037 0.158 0.000 1.496 20 A CB -0.845 18.266 19.000 0.185 0.000 1.304 20 A HN 0.512 nan 8.150 nan 0.000 0.582 21 S N 0.988 116.763 115.700 0.126 0.000 2.419 21 S HA -0.148 4.322 4.470 -0.000 0.000 0.235 21 S C 1.720 176.373 174.600 0.088 0.000 1.019 21 S CA 2.583 60.843 58.200 0.100 0.000 0.982 21 S CB -0.846 62.435 63.200 0.136 0.000 0.789 21 S HN 1.507 nan 8.310 nan 0.000 0.490 22 T N -0.988 113.614 114.554 0.079 0.000 3.087 22 T HA 0.489 4.839 4.350 -0.000 0.000 0.237 22 T C 2.072 176.810 174.700 0.063 0.000 0.990 22 T CA 0.539 62.675 62.100 0.061 0.000 1.160 22 T CB -0.866 68.028 68.868 0.043 0.000 0.923 22 T HN 0.379 nan 8.240 nan 0.000 0.442 23 A N 2.053 124.913 122.820 0.066 0.000 1.903 23 A HA 0.113 4.433 4.320 -0.000 0.000 0.219 23 A C 2.014 179.640 177.584 0.070 0.000 1.191 23 A CA 1.525 53.599 52.037 0.062 0.000 0.638 23 A CB -0.960 18.078 19.000 0.065 0.000 0.823 23 A HN 0.593 nan 8.150 nan 0.000 0.451 24 M N -0.690 118.969 119.600 0.098 0.000 3.652 24 M HA 0.163 4.643 4.480 -0.000 0.000 0.208 24 M C 0.684 177.047 176.300 0.105 0.000 1.307 24 M CA 0.252 55.617 55.300 0.108 0.000 1.524 24 M CB 0.301 33.000 32.600 0.164 0.000 1.067 24 M HN 0.610 nan 8.290 nan 0.000 0.590 25 E N -0.249 119.997 120.200 0.077 0.000 2.701 25 E HA 0.059 4.409 4.350 -0.000 0.000 0.201 25 E C 1.304 177.935 176.600 0.052 0.000 0.961 25 E CA 0.474 56.915 56.400 0.069 0.000 1.659 25 E CB 0.383 30.123 29.700 0.066 0.000 1.970 25 E HN 0.018 nan 8.360 nan 0.000 1.021 26 K N 0.599 121.027 120.400 0.046 0.000 2.026 26 K HA -0.026 4.294 4.320 -0.000 0.000 0.208 26 K C 2.091 178.711 176.600 0.033 0.000 1.048 26 K CA 1.594 57.902 56.287 0.035 0.000 0.929 26 K CB -0.665 31.854 32.500 0.031 0.000 0.713 26 K HN 0.161 nan 8.250 nan 0.000 0.439 27 S N 0.920 116.641 115.700 0.036 0.000 2.371 27 S HA -0.086 4.384 4.470 -0.000 0.000 0.224 27 S C 0.590 175.210 174.600 0.033 0.000 1.029 27 S CA 1.256 59.474 58.200 0.030 0.000 0.978 27 S CB -0.099 63.118 63.200 0.028 0.000 0.833 27 S HN 0.538 nan 8.310 nan 0.000 0.466 28 N N -1.061 117.665 118.700 0.044 0.000 3.419 28 N HA 0.047 4.787 4.740 -0.000 0.000 0.276 28 N C -0.875 174.675 175.510 0.066 0.000 1.262 28 N CA 0.216 53.295 53.050 0.048 0.000 0.737 28 N CB -0.586 37.923 38.487 0.037 0.000 1.661 28 N HN 0.721 nan 8.380 nan 0.000 0.337 29 T N -1.948 112.648 114.554 0.069 0.000 0.541 29 T HA -0.139 4.211 4.350 -0.000 0.000 0.774 29 T C -0.484 174.280 174.700 0.106 0.000 0.992 29 T CA 0.218 62.374 62.100 0.093 0.000 4.077 29 T CB -1.267 67.672 68.868 0.119 0.000 2.303 29 T HN 1.388 nan 8.240 nan 0.000 0.398 30 I N 3.163 123.796 120.570 0.105 0.000 2.533 30 I HA 0.741 4.911 4.170 -0.000 0.000 0.290 30 I C 0.015 176.167 176.117 0.059 0.000 1.056 30 I CA -1.077 60.278 61.300 0.092 0.000 1.057 30 I CB 1.690 39.752 38.000 0.103 0.000 1.240 30 I HN 1.116 nan 8.210 nan 0.000 0.423 31 V N 6.967 126.887 119.914 0.010 0.000 2.850 31 V HA 0.882 5.002 4.120 -0.000 0.000 0.315 31 V C -0.994 175.072 176.094 -0.045 0.000 1.064 31 V CA -0.428 61.805 62.300 -0.112 0.000 0.979 31 V CB 1.691 33.297 31.823 -0.360 0.000 1.039 31 V HN 0.868 nan 8.190 nan 0.000 0.452 32 L N -0.112 121.068 121.223 -0.071 0.000 2.703 32 L HA 0.540 4.880 4.340 -0.000 0.000 0.257 32 L C -0.666 176.206 176.870 0.002 0.000 0.923 32 L CA -1.058 53.779 54.840 -0.005 0.000 0.936 32 L CB 1.719 43.791 42.059 0.022 0.000 1.482 32 L HN 0.776 nan 8.230 nan 0.000 0.432 33 K N 2.192 122.609 120.400 0.028 0.000 2.430 33 K HA 0.356 4.676 4.320 -0.000 0.000 0.280 33 K C -0.451 176.178 176.600 0.049 0.000 1.063 33 K CA 0.053 56.376 56.287 0.061 0.000 1.071 33 K CB 0.405 32.851 32.500 -0.090 0.000 0.899 33 K HN 0.632 nan 8.250 nan 0.000 0.473 34 V N 2.890 122.854 119.914 0.084 0.000 2.357 34 V HA 0.610 4.730 4.120 -0.000 0.000 0.281 34 V C 0.636 176.764 176.094 0.057 0.000 1.015 34 V CA -0.272 62.052 62.300 0.039 0.000 0.827 34 V CB 0.144 31.970 31.823 0.004 0.000 1.018 34 V HN 1.054 nan 8.190 nan 0.000 0.432 35 A N 3.873 126.720 122.820 0.045 0.000 5.328 35 A HA -0.292 4.028 4.320 -0.000 0.000 0.346 35 A C 1.638 179.267 177.584 0.076 0.000 1.675 35 A CA 2.511 54.576 52.037 0.047 0.000 0.717 35 A CB -1.455 17.561 19.000 0.026 0.000 1.467 35 A HN 1.320 nan 8.150 nan 0.000 0.409 36 K N -3.100 117.333 120.400 0.055 0.000 1.615 36 K HA -0.018 4.302 4.320 -0.000 0.000 0.100 36 K C 0.884 177.502 176.600 0.030 0.000 2.253 36 K CA 1.100 57.421 56.287 0.056 0.000 1.055 36 K CB -0.810 31.732 32.500 0.069 0.000 2.464 36 K HN 0.531 nan 8.250 nan 0.000 0.379 37 D N 2.059 122.473 120.400 0.024 0.000 2.265 37 D HA 0.051 4.691 4.640 -0.000 0.000 0.208 37 D C 1.045 177.350 176.300 0.009 0.000 0.977 37 D CA 1.381 55.389 54.000 0.014 0.000 0.871 37 D CB -0.028 40.779 40.800 0.011 0.000 0.925 37 D HN 0.551 nan 8.370 nan 0.000 0.485 38 A N -1.471 121.354 122.820 0.009 0.000 6.500 38 A HA -0.131 4.189 4.320 -0.000 0.000 0.250 38 A C 1.241 178.824 177.584 -0.002 0.000 2.143 38 A CA 1.726 53.764 52.037 0.003 0.000 0.705 38 A CB -1.302 17.698 19.000 -0.000 0.000 1.015 38 A HN 0.491 nan 8.150 nan 0.000 0.374 39 T N -2.528 112.023 114.554 -0.005 0.000 3.662 39 T HA 0.006 4.356 4.350 -0.000 0.000 0.293 39 T C 0.614 175.309 174.700 -0.008 0.000 0.954 39 T CA 1.473 63.569 62.100 -0.006 0.000 0.973 39 T CB -1.272 67.591 68.868 -0.008 0.000 1.097 39 T HN 2.275 nan 8.240 nan 0.000 0.794 40 K N 0.393 120.788 120.400 -0.009 0.000 3.193 40 K HA -0.268 4.052 4.320 -0.000 0.000 0.294 40 K C 0.644 177.237 176.600 -0.010 0.000 1.185 40 K CA 1.367 57.649 56.287 -0.008 0.000 0.866 40 K CB -1.388 31.108 32.500 -0.006 0.000 1.227 40 K HN 0.672 nan 8.250 nan 0.000 0.467 41 A N -0.079 122.733 122.820 -0.013 0.000 1.621 41 A HA 0.021 4.341 4.320 -0.000 0.000 0.212 41 A C 1.134 178.707 177.584 -0.017 0.000 1.760 41 A CA 0.325 52.354 52.037 -0.013 0.000 1.251 41 A CB -0.082 18.912 19.000 -0.009 0.000 1.168 41 A HN 0.457 nan 8.150 nan 0.000 0.463 42 E N 0.645 120.836 120.200 -0.016 0.000 2.516 42 E HA 0.027 4.377 4.350 -0.000 0.000 0.199 42 E C 1.237 177.819 176.600 -0.030 0.000 1.069 42 E CA 0.856 57.245 56.400 -0.018 0.000 0.876 42 E CB -0.039 29.653 29.700 -0.012 0.000 0.843 42 E HN 0.654 nan 8.360 nan 0.000 0.530 43 I N -0.017 120.532 120.570 -0.035 0.000 3.081 43 I HA -0.056 4.114 4.170 -0.000 0.000 0.274 43 I C 2.336 178.411 176.117 -0.071 0.000 1.178 43 I CA 0.216 61.484 61.300 -0.054 0.000 1.460 43 I CB 0.102 38.078 38.000 -0.040 0.000 1.137 43 I HN 0.005 nan 8.210 nan 0.000 0.443 44 K N 1.558 121.930 120.400 -0.048 0.000 2.021 44 K HA -0.030 4.290 4.320 -0.000 0.000 0.205 44 K C 1.836 178.409 176.600 -0.044 0.000 1.047 44 K CA 1.275 57.535 56.287 -0.045 0.000 0.943 44 K CB -0.185 32.301 32.500 -0.024 0.000 0.725 44 K HN 0.282 nan 8.250 nan 0.000 0.439 45 A N 0.514 123.316 122.820 -0.031 0.000 2.277 45 A HA 0.047 4.367 4.320 -0.000 0.000 0.208 45 A C 1.770 179.336 177.584 -0.030 0.000 1.202 45 A CA 1.316 53.340 52.037 -0.021 0.000 0.762 45 A CB -0.522 18.470 19.000 -0.013 0.000 0.770 45 A HN 0.518 nan 8.150 nan 0.000 0.487 46 A N -1.125 121.660 122.820 -0.059 0.000 1.942 46 A HA 0.238 4.558 4.320 -0.000 0.000 0.209 46 A C 1.790 179.295 177.584 -0.132 0.000 1.214 46 A CA 1.082 53.068 52.037 -0.084 0.000 0.686 46 A CB -0.231 18.703 19.000 -0.109 0.000 0.871 46 A HN 0.359 nan 8.150 nan 0.000 0.460 47 V N 0.832 120.638 119.914 -0.181 0.000 3.217 47 V HA -0.125 3.995 4.120 -0.000 0.000 0.264 47 V C 2.335 178.413 176.094 -0.026 0.000 1.135 47 V CA 1.167 63.332 62.300 -0.225 0.000 1.142 47 V CB -0.567 31.117 31.823 -0.231 0.000 0.754 47 V HN 0.455 nan 8.190 nan 0.000 0.484 48 Q N 0.652 120.443 119.800 -0.015 0.000 1.896 48 Q HA -0.081 4.259 4.340 -0.000 0.000 0.205 48 Q C 2.341 178.367 176.000 0.045 0.000 0.978 48 Q CA 1.158 56.972 55.803 0.019 0.000 0.850 48 Q CB -0.495 28.247 28.738 0.007 0.000 0.908 48 Q HN 0.464 nan 8.270 nan 0.000 0.431 49 K N 0.671 121.092 120.400 0.035 0.000 1.987 49 K HA -0.081 4.239 4.320 -0.000 0.000 0.216 49 K C 1.387 178.036 176.600 0.082 0.000 1.051 49 K CA 0.741 57.056 56.287 0.046 0.000 0.942 49 K CB -0.940 31.579 32.500 0.033 0.000 0.722 49 K HN 0.131 nan 8.250 nan 0.000 0.444 50 L N 0.421 121.708 121.223 0.108 0.000 2.453 50 L HA 0.084 4.424 4.340 -0.000 0.000 0.261 50 L C 1.187 178.284 176.870 0.378 0.000 1.179 50 L CA 0.285 55.255 54.840 0.217 0.000 0.813 50 L CB -0.560 41.646 42.059 0.245 0.000 1.110 50 L HN 0.303 nan 8.230 nan 0.000 0.466 51 F N -1.503 118.450 119.950 0.006 0.000 2.631 51 F HA -0.323 4.204 4.527 -0.000 0.000 0.563 51 F C 1.034 176.838 175.800 0.007 0.000 0.513 51 F CA 1.162 59.167 58.000 0.007 0.000 0.871 51 F CB -1.320 37.686 39.000 0.009 0.000 1.668 51 F HN 0.779 nan 8.300 nan 0.000 0.260 52 E N -0.783 119.533 120.200 0.194 0.000 2.560 52 E HA 0.011 4.361 4.350 -0.000 0.000 0.158 52 E C -0.523 176.137 176.600 0.101 0.000 1.709 52 E CA 0.538 57.001 56.400 0.106 0.000 0.653 52 E CB -1.449 28.289 29.700 0.064 0.000 1.090 52 E HN 0.343 nan 8.360 nan 0.000 0.355 53 V N -0.123 119.851 119.914 0.099 0.000 3.069 53 V HA 0.355 4.475 4.120 -0.000 0.000 0.312 53 V C 0.939 177.063 176.094 0.050 0.000 1.369 53 V CA -0.899 61.449 62.300 0.080 0.000 1.047 53 V CB 1.876 33.764 31.823 0.108 0.000 1.098 53 V HN 0.236 nan 8.190 nan 0.000 0.473 54 E N -0.512 119.713 120.200 0.041 0.000 2.279 54 E HA 0.315 4.665 4.350 -0.000 0.000 0.199 54 E C -0.545 176.067 176.600 0.020 0.000 0.893 54 E CA 0.867 57.283 56.400 0.027 0.000 0.978 54 E CB 1.232 30.946 29.700 0.024 0.000 0.964 54 E HN 0.552 nan 8.360 nan 0.000 0.486 55 V N 2.616 122.544 119.914 0.023 0.000 3.541 55 V HA -0.227 3.893 4.120 -0.000 0.000 0.501 55 V C 0.988 177.089 176.094 0.012 0.000 0.682 55 V CA 1.179 63.489 62.300 0.017 0.000 2.045 55 V CB -0.628 31.198 31.823 0.005 0.000 2.474 55 V HN 0.384 nan 8.190 nan 0.000 0.507 56 E N 2.855 123.063 120.200 0.014 0.000 2.021 56 E HA 0.145 4.495 4.350 -0.000 0.000 0.189 56 E C 0.884 177.488 176.600 0.005 0.000 0.980 56 E CA 1.557 57.962 56.400 0.009 0.000 0.803 56 E CB 0.627 30.333 29.700 0.010 0.000 0.766 56 E HN 0.595 nan 8.360 nan 0.000 0.449 57 V N -1.124 118.793 119.914 0.006 0.000 3.119 57 V HA 0.605 4.725 4.120 -0.000 0.000 0.309 57 V C -1.541 174.557 176.094 0.007 0.000 1.304 57 V CA -0.571 61.731 62.300 0.003 0.000 1.057 57 V CB 2.092 33.914 31.823 -0.001 0.000 1.150 57 V HN -0.036 nan 8.190 nan 0.000 0.474 58 V N 2.233 122.151 119.914 0.006 0.000 2.823 58 V HA 0.651 4.771 4.120 -0.000 0.000 0.296 58 V C -2.120 173.983 176.094 0.015 0.000 1.250 58 V CA -0.470 61.838 62.300 0.014 0.000 0.939 58 V CB 2.117 33.942 31.823 0.003 0.000 1.062 58 V HN 0.943 nan 8.190 nan 0.000 0.433 59 N N 3.979 122.702 118.700 0.039 0.000 2.461 59 N HA 0.638 5.378 4.740 -0.000 0.000 0.284 59 N C -0.318 175.241 175.510 0.082 0.000 1.049 59 N CA -0.072 52.997 53.050 0.032 0.000 0.889 59 N CB 2.240 40.720 38.487 -0.012 0.000 1.365 59 N HN 0.977 nan 8.380 nan 0.000 0.499 60 T N -1.012 113.569 114.554 0.045 0.000 2.937 60 T HA 0.877 5.227 4.350 -0.000 0.000 0.283 60 T C -0.312 174.401 174.700 0.022 0.000 1.012 60 T CA -0.719 61.406 62.100 0.042 0.000 0.997 60 T CB 1.189 70.062 68.868 0.009 0.000 1.136 60 T HN 0.370 nan 8.240 nan 0.000 0.551 61 L N -1.316 119.898 121.223 -0.015 0.000 2.705 61 L HA 0.683 5.023 4.340 -0.000 0.000 0.260 61 L C -1.052 175.735 176.870 -0.138 0.000 0.921 61 L CA -1.153 53.653 54.840 -0.057 0.000 0.948 61 L CB 0.875 42.916 42.059 -0.030 0.000 1.427 61 L HN 0.539 nan 8.230 nan 0.000 0.432 62 V N 2.802 122.634 119.914 -0.136 0.000 2.811 62 V HA 0.530 4.650 4.120 -0.000 0.000 0.302 62 V C 0.190 176.100 176.094 -0.307 0.000 1.063 62 V CA -0.251 61.936 62.300 -0.188 0.000 1.088 62 V CB 1.468 33.222 31.823 -0.116 0.000 0.982 62 V HN 0.624 nan 8.190 nan 0.000 0.485 63 V N 4.730 124.347 119.914 -0.496 0.000 2.444 63 V HA 0.346 4.466 4.120 -0.000 0.000 0.294 63 V C 0.650 176.497 176.094 -0.411 0.000 1.022 63 V CA -0.900 61.016 62.300 -0.640 0.000 0.850 63 V CB 1.344 32.321 31.823 -1.410 0.000 0.992 63 V HN 0.818 nan 8.190 nan 0.000 0.426 64 K N 3.178 123.448 120.400 -0.216 0.000 1.974 64 K HA -0.026 4.294 4.320 -0.000 0.000 0.232 64 K C 1.038 177.636 176.600 -0.004 0.000 1.027 64 K CA 1.807 58.043 56.287 -0.084 0.000 1.049 64 K CB -0.677 31.794 32.500 -0.048 0.000 0.732 64 K HN 1.539 nan 8.250 nan 0.000 0.452 65 G N 1.142 109.973 108.800 0.051 0.000 3.035 65 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.674 65 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.674 65 G C -0.861 174.085 174.900 0.077 0.000 1.159 65 G CA -0.164 45.013 45.100 0.129 0.000 1.098 65 G HN 0.287 nan 8.290 nan 0.000 0.473 66 K N 1.278 121.721 120.400 0.072 0.000 2.230 66 K HA 0.602 4.922 4.320 -0.000 0.000 0.253 66 K C 0.829 177.454 176.600 0.042 0.000 1.008 66 K CA -0.639 55.677 56.287 0.048 0.000 0.910 66 K CB 1.399 33.926 32.500 0.045 0.000 0.994 66 K HN 0.677 nan 8.250 nan 0.000 0.495 67 V N 0.785 120.719 119.914 0.032 0.000 3.003 67 V HA 0.146 4.266 4.120 -0.000 0.000 0.305 67 V C -0.108 175.999 176.094 0.021 0.000 1.078 67 V CA 0.280 62.598 62.300 0.030 0.000 1.083 67 V CB 1.272 33.113 31.823 0.030 0.000 1.039 67 V HN 0.895 nan 8.190 nan 0.000 0.481 68 K N 2.282 122.690 120.400 0.014 0.000 1.944 68 K HA 0.640 4.960 4.320 -0.000 0.000 0.252 68 K C -0.249 176.331 176.600 -0.032 0.000 0.834 68 K CA -0.679 55.601 56.287 -0.012 0.000 0.691 68 K CB 0.269 32.750 32.500 -0.032 0.000 1.738 68 K HN 0.703 nan 8.250 nan 0.000 0.540 69 R N 0.682 121.112 120.500 -0.117 0.000 3.181 69 R HA -0.210 4.130 4.340 -0.000 0.000 0.688 69 R C -0.635 175.612 176.300 -0.088 0.000 0.249 69 R CA 1.636 57.572 56.100 -0.274 0.000 2.104 69 R CB -1.589 28.249 30.300 -0.769 0.000 0.739 69 R HN 0.900 nan 8.270 nan 0.000 0.664 70 H N -1.814 117.261 119.070 0.007 0.000 2.718 70 H HA -0.166 4.390 4.556 -0.000 0.000 0.398 70 H C 1.506 176.837 175.328 0.006 0.000 1.981 70 H CA 0.803 56.854 56.048 0.006 0.000 1.346 70 H CB -0.999 28.766 29.762 0.005 0.000 1.414 70 H HN 0.755 nan 8.280 nan 0.000 0.487 71 G N -0.750 108.150 108.800 0.167 0.000 2.609 71 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.167 71 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.167 71 G C 1.237 176.155 174.900 0.029 0.000 1.668 71 G CA 0.911 46.052 45.100 0.068 0.000 0.886 71 G HN 0.914 nan 8.290 nan 0.000 0.378 72 Q N -0.448 119.341 119.800 -0.017 0.000 2.077 72 Q HA -0.063 4.277 4.340 -0.000 0.000 0.206 72 Q C 1.048 177.008 176.000 -0.066 0.000 0.989 72 Q CA 0.797 56.579 55.803 -0.035 0.000 0.853 72 Q CB -0.311 28.399 28.738 -0.046 0.000 0.907 72 Q HN 0.147 nan 8.270 nan 0.000 0.418 73 R N 0.465 120.855 120.500 -0.182 0.000 2.615 73 R HA 0.473 4.813 4.340 -0.000 0.000 0.270 73 R C -0.513 175.748 176.300 -0.064 0.000 1.081 73 R CA -0.475 55.435 56.100 -0.316 0.000 1.154 73 R CB 0.741 30.573 30.300 -0.780 0.000 1.063 73 R HN 0.190 nan 8.270 nan 0.000 0.519 74 I N -1.050 119.596 120.570 0.127 0.000 2.969 74 I HA 0.480 4.650 4.170 -0.000 0.000 0.307 74 I C -0.177 176.138 176.117 0.330 0.000 1.149 74 I CA -0.395 61.093 61.300 0.312 0.000 1.008 74 I CB 2.373 40.452 38.000 0.133 0.000 1.232 74 I HN 0.673 nan 8.210 nan 0.000 0.435 75 G N 3.645 112.543 108.800 0.165 0.000 2.537 75 G HA2 0.777 4.737 3.960 -0.000 0.000 0.308 75 G HA3 0.777 4.737 3.960 -0.000 0.000 0.308 75 G C -1.362 173.563 174.900 0.042 0.000 1.237 75 G CA -0.612 44.535 45.100 0.079 0.000 0.968 75 G HN 0.497 nan 8.290 nan 0.000 0.481 76 R N 0.115 120.638 120.500 0.039 0.000 2.604 76 R HA 0.328 4.668 4.340 -0.000 0.000 0.281 76 R C -0.164 176.160 176.300 0.039 0.000 1.020 76 R CA -0.724 55.399 56.100 0.038 0.000 0.899 76 R CB 2.416 32.742 30.300 0.042 0.000 1.205 76 R HN 0.629 nan 8.270 nan 0.000 0.450 77 R N 0.395 120.923 120.500 0.048 0.000 2.652 77 R HA 0.229 4.569 4.340 -0.000 0.000 0.271 77 R C 0.329 176.680 176.300 0.084 0.000 1.129 77 R CA -0.159 55.978 56.100 0.062 0.000 1.200 77 R CB 0.746 31.094 30.300 0.080 0.000 1.146 77 R HN 0.400 nan 8.270 nan 0.000 0.581 78 S N -0.660 115.105 115.700 0.108 0.000 2.730 78 S HA 0.191 4.661 4.470 -0.000 0.000 0.284 78 S C -0.841 173.903 174.600 0.239 0.000 1.153 78 S CA -0.758 57.523 58.200 0.135 0.000 0.995 78 S CB 0.848 64.114 63.200 0.110 0.000 1.058 78 S HN 0.402 nan 8.310 nan 0.000 0.552 79 D N 0.918 121.444 120.400 0.209 0.000 2.326 79 D HA 0.672 5.312 4.640 -0.000 0.000 0.251 79 D C -0.104 176.400 176.300 0.340 0.000 1.023 79 D CA -0.351 53.764 54.000 0.190 0.000 0.966 79 D CB 0.640 41.466 40.800 0.043 0.000 1.156 79 D HN 0.616 nan 8.370 nan 0.000 0.494 80 W N -1.104 120.192 121.300 -0.007 0.000 2.955 80 W HA 0.605 5.265 4.660 -0.000 0.000 0.428 80 W C -1.379 175.125 176.519 -0.026 0.000 1.041 80 W CA -0.793 56.543 57.345 -0.015 0.000 1.220 80 W CB 0.395 29.846 29.460 -0.015 0.000 1.459 80 W HN 0.224 nan 8.180 nan 0.000 0.618 81 K N 1.153 121.700 120.400 0.246 0.000 2.375 81 K HA 0.501 4.821 4.320 -0.000 0.000 0.249 81 K C -1.131 175.529 176.600 0.100 0.000 0.942 81 K CA -0.464 55.849 56.287 0.043 0.000 0.806 81 K CB 2.485 35.018 32.500 0.056 0.000 1.227 81 K HN 0.352 nan 8.250 nan 0.000 0.430 82 K N 2.059 122.414 120.400 -0.076 0.000 2.221 82 K HA 0.513 4.833 4.320 -0.000 0.000 0.258 82 K C -0.077 176.479 176.600 -0.072 0.000 0.944 82 K CA -0.431 55.791 56.287 -0.109 0.000 0.823 82 K CB 1.750 34.087 32.500 -0.271 0.000 1.113 82 K HN 0.744 nan 8.250 nan 0.000 0.431 83 A N 2.846 125.605 122.820 -0.102 0.000 1.824 83 A HA -0.058 4.262 4.320 -0.000 0.000 0.215 83 A C 0.107 177.726 177.584 0.058 0.000 1.244 83 A CA 1.027 53.039 52.037 -0.042 0.000 0.604 83 A CB -0.796 18.170 19.000 -0.057 0.000 0.900 83 A HN 0.975 nan 8.150 nan 0.000 0.455 84 Y N -1.726 118.564 120.300 -0.016 0.000 3.389 84 Y HA -0.229 4.321 4.550 -0.000 0.000 0.213 84 Y C 1.259 177.152 175.900 -0.012 0.000 1.272 84 Y CA -0.179 57.914 58.100 -0.011 0.000 1.444 84 Y CB -2.019 36.428 38.460 -0.021 0.000 1.445 84 Y HN 0.098 nan 8.280 nan 0.000 0.583 85 V N -0.398 119.583 119.914 0.113 0.000 2.282 85 V HA -0.323 3.797 4.120 -0.000 0.000 0.249 85 V C 1.316 177.445 176.094 0.059 0.000 1.057 85 V CA 2.315 64.648 62.300 0.055 0.000 1.032 85 V CB -0.848 30.981 31.823 0.010 0.000 0.645 85 V HN 0.991 nan 8.190 nan 0.000 0.447 86 T N -1.543 113.056 114.554 0.076 0.000 0.915 86 T HA -0.204 4.146 4.350 -0.000 0.000 0.734 86 T C -0.703 174.022 174.700 0.041 0.000 0.985 86 T CA 0.158 62.293 62.100 0.059 0.000 3.878 86 T CB -2.005 66.888 68.868 0.042 0.000 2.195 86 T HN 0.297 nan 8.240 nan 0.000 0.387 87 L N 3.131 124.381 121.223 0.045 0.000 2.468 87 L HA 0.488 4.828 4.340 -0.000 0.000 0.254 87 L C 2.069 178.958 176.870 0.031 0.000 1.171 87 L CA -1.223 53.641 54.840 0.040 0.000 0.809 87 L CB 0.249 42.339 42.059 0.051 0.000 1.155 87 L HN 0.546 nan 8.230 nan 0.000 0.473 88 K N 0.671 121.088 120.400 0.028 0.000 1.987 88 K HA -0.059 4.261 4.320 -0.000 0.000 0.222 88 K C 0.944 177.557 176.600 0.021 0.000 1.029 88 K CA 1.598 57.897 56.287 0.021 0.000 1.011 88 K CB 0.116 32.628 32.500 0.020 0.000 0.769 88 K HN 0.559 nan 8.250 nan 0.000 0.444 89 E N -2.319 117.894 120.200 0.022 0.000 2.673 89 E HA 0.143 4.493 4.350 -0.000 0.000 0.215 89 E C 0.504 177.116 176.600 0.021 0.000 0.935 89 E CA 0.130 56.542 56.400 0.020 0.000 1.341 89 E CB 1.021 30.730 29.700 0.015 0.000 1.277 89 E HN 0.386 nan 8.360 nan 0.000 0.667 90 G N 1.964 110.779 108.800 0.024 0.000 4.125 90 G HA2 0.102 4.062 3.960 -0.000 0.000 0.301 90 G HA3 0.102 4.062 3.960 -0.000 0.000 0.301 90 G C 0.196 175.115 174.900 0.031 0.000 1.273 90 G CA -0.332 44.783 45.100 0.025 0.000 1.095 90 G HN -0.092 nan 8.290 nan 0.000 0.582 91 Q N -0.055 119.765 119.800 0.034 0.000 2.269 91 Q HA 0.069 4.409 4.340 -0.000 0.000 0.300 91 Q C 0.227 176.248 176.000 0.035 0.000 1.070 91 Q CA 0.769 56.597 55.803 0.041 0.000 0.957 91 Q CB 0.618 29.381 28.738 0.042 0.000 1.131 91 Q HN 0.593 nan 8.270 nan 0.000 0.377 92 N N 0.702 119.426 118.700 0.039 0.000 2.801 92 N HA 0.150 4.890 4.740 -0.000 0.000 0.280 92 N C -0.726 174.796 175.510 0.021 0.000 0.835 92 N CA -0.247 52.818 53.050 0.025 0.000 1.145 92 N CB 0.653 39.151 38.487 0.018 0.000 1.516 92 N HN 0.197 nan 8.380 nan 0.000 1.122 93 L N 0.000 121.239 121.223 0.027 0.000 2.949 93 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 93 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 93 L CB 0.000 42.014 42.059 -0.076 0.000 0.961 93 L HN 0.000 nan 8.230 nan 0.000 0.502