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 3mhy_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKLVMAIIKP FKLDEVREAL TSLGIQGLTV SEVKGFGRQK GQTEIYRGAE DATA SEQUENCE YSVSFLPKVK VEVAVSDDQY EQVVEAIQKA ANTGRIGDGK IFVLDIAQAV DATA SEQUENCE RIRTGETNTE AL 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 0.000 176.258 176.300 -0.070 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 2 K N 2.059 122.419 120.400 -0.066 0.000 2.422 2 K HA 0.689 5.018 4.320 0.014 0.000 0.251 2 K C -1.718 174.856 176.600 -0.043 0.000 0.933 2 K CA -0.818 55.404 56.287 -0.108 0.000 0.798 2 K CB 2.949 35.320 32.500 -0.215 0.000 1.238 2 K HN 0.643 nan 8.250 nan 0.000 0.428 3 L N 2.882 124.081 121.223 -0.040 0.000 2.277 3 L HA 0.294 4.643 4.340 0.014 0.000 0.284 3 L C -1.057 175.820 176.870 0.012 0.000 1.028 3 L CA -0.633 54.203 54.840 -0.006 0.000 0.835 3 L CB 1.293 43.349 42.059 -0.005 0.000 1.215 3 L HN 0.296 nan 8.230 nan 0.000 0.425 4 V N 6.510 126.444 119.914 0.033 0.000 2.432 4 V HA 0.349 4.478 4.120 0.014 0.000 0.271 4 V C 0.337 176.458 176.094 0.045 0.000 1.046 4 V CA -0.196 62.136 62.300 0.053 0.000 0.945 4 V CB 1.090 32.956 31.823 0.073 0.000 0.992 4 V HN 0.835 nan 8.190 nan 0.000 0.471 5 M N 5.448 125.087 119.600 0.065 0.000 2.227 5 M HA 0.775 5.263 4.480 0.014 0.000 0.335 5 M C -0.534 175.784 176.300 0.029 0.000 1.053 5 M CA -0.427 54.917 55.300 0.073 0.000 0.973 5 M CB 1.427 34.113 32.600 0.143 0.000 1.623 5 M HN 0.697 nan 8.290 nan 0.000 0.434 6 A N 6.016 128.833 122.820 -0.005 0.000 2.371 6 A HA 0.751 5.080 4.320 0.014 0.000 0.311 6 A C -1.185 176.375 177.584 -0.040 0.000 1.068 6 A CA -0.771 51.226 52.037 -0.066 0.000 0.744 6 A CB 1.153 20.110 19.000 -0.071 0.000 1.239 6 A HN 0.756 nan 8.150 nan 0.000 0.435 7 I N 4.128 124.660 120.570 -0.063 0.000 2.330 7 I HA 0.424 4.602 4.170 0.014 0.000 0.289 7 I C 0.011 176.099 176.117 -0.047 0.000 1.001 7 I CA -0.120 61.166 61.300 -0.023 0.000 1.193 7 I CB 0.233 38.244 38.000 0.019 0.000 1.345 7 I HN 0.693 nan 8.210 nan 0.000 0.461 8 I N 2.469 123.012 120.570 -0.044 0.000 3.002 8 I HA 0.577 4.756 4.170 0.014 0.000 0.310 8 I C -0.155 175.927 176.117 -0.057 0.000 1.087 8 I CA -1.273 59.985 61.300 -0.070 0.000 1.017 8 I CB 1.989 39.926 38.000 -0.105 0.000 1.226 8 I HN 0.285 nan 8.210 nan 0.000 0.443 9 K N 2.835 123.184 120.400 -0.085 0.000 2.448 9 K HA 0.181 4.510 4.320 0.014 0.000 0.278 9 K C -1.856 174.691 176.600 -0.089 0.000 1.009 9 K CA -0.980 55.281 56.287 -0.045 0.000 0.995 9 K CB 0.531 33.024 32.500 -0.012 0.000 0.917 9 K HN 0.405 nan 8.250 nan 0.000 0.481 10 P HA -0.195 nan 4.420 nan 0.000 0.216 10 P C 0.867 178.183 177.300 0.027 0.000 1.150 10 P CA 1.183 64.301 63.100 0.030 0.000 0.837 10 P CB -0.004 31.744 31.700 0.081 0.000 0.786 11 F N -1.100 118.857 119.950 0.011 0.000 2.604 11 F HA 0.100 4.636 4.527 0.014 0.000 0.298 11 F C 1.336 177.140 175.800 0.006 0.000 1.131 11 F CA 0.864 58.870 58.000 0.009 0.000 1.457 11 F CB -0.698 38.307 39.000 0.009 0.000 1.095 11 F HN -0.285 nan 8.300 nan 0.000 0.574 12 K N 0.815 120.782 120.400 -0.720 0.000 2.404 12 K HA 0.111 4.440 4.320 0.014 0.000 0.194 12 K C 1.820 178.274 176.600 -0.244 0.000 1.023 12 K CA 0.166 56.093 56.287 -0.599 0.000 1.094 12 K CB -0.195 31.921 32.500 -0.639 0.000 0.841 12 K HN 0.378 nan 8.250 nan 0.000 0.523 13 L N 1.812 122.945 121.223 -0.150 0.000 2.012 13 L HA -0.208 4.141 4.340 0.014 0.000 0.210 13 L C 1.363 178.201 176.870 -0.053 0.000 1.073 13 L CA 2.044 56.837 54.840 -0.078 0.000 0.748 13 L CB -0.518 41.518 42.059 -0.039 0.000 0.891 13 L HN 0.093 nan 8.230 nan 0.000 0.431 14 D N -0.835 119.545 120.400 -0.034 0.000 2.097 14 D HA -0.196 4.452 4.640 0.014 0.000 0.195 14 D C 2.094 178.381 176.300 -0.021 0.000 0.989 14 D CA 1.617 55.609 54.000 -0.013 0.000 0.827 14 D CB 0.052 40.859 40.800 0.011 0.000 0.966 14 D HN 0.522 nan 8.370 nan 0.000 0.456 15 E N -0.356 119.823 120.200 -0.035 0.000 2.072 15 E HA -0.127 4.232 4.350 0.014 0.000 0.191 15 E C 2.225 178.799 176.600 -0.042 0.000 0.985 15 E CA 0.602 56.982 56.400 -0.034 0.000 0.801 15 E CB 0.095 29.769 29.700 -0.043 0.000 0.750 15 E HN 0.128 nan 8.360 nan 0.000 0.452 16 V N 1.531 121.407 119.914 -0.062 0.000 2.343 16 V HA -0.237 3.892 4.120 0.014 0.000 0.247 16 V C 2.472 178.545 176.094 -0.036 0.000 1.051 16 V CA 1.532 63.799 62.300 -0.055 0.000 1.036 16 V CB -0.499 31.282 31.823 -0.070 0.000 0.654 16 V HN 0.227 nan 8.190 nan 0.000 0.451 17 R N 0.452 120.934 120.500 -0.031 0.000 2.073 17 R HA -0.184 4.164 4.340 0.014 0.000 0.234 17 R C 2.194 178.485 176.300 -0.014 0.000 1.134 17 R CA 2.041 58.130 56.100 -0.019 0.000 0.952 17 R CB -0.413 29.878 30.300 -0.014 0.000 0.850 17 R HN 0.652 nan 8.270 nan 0.000 0.433 18 E N -0.123 120.069 120.200 -0.014 0.000 2.085 18 E HA -0.178 4.180 4.350 0.014 0.000 0.194 18 E C 1.952 178.545 176.600 -0.011 0.000 0.994 18 E CA 1.492 57.886 56.400 -0.009 0.000 0.801 18 E CB -0.167 29.529 29.700 -0.007 0.000 0.743 18 E HN 0.448 nan 8.360 nan 0.000 0.453 19 A N 0.945 123.755 122.820 -0.016 0.000 1.930 19 A HA -0.134 4.195 4.320 0.014 0.000 0.217 19 A C 2.166 179.741 177.584 -0.015 0.000 1.175 19 A CA 1.007 53.034 52.037 -0.017 0.000 0.627 19 A CB -0.494 18.492 19.000 -0.023 0.000 0.815 19 A HN 0.126 nan 8.150 nan 0.000 0.443 20 L N -1.022 120.192 121.223 -0.014 0.000 2.109 20 L HA -0.105 4.243 4.340 0.014 0.000 0.207 20 L C 2.683 179.549 176.870 -0.007 0.000 1.086 20 L CA 1.506 56.340 54.840 -0.010 0.000 0.760 20 L CB -0.805 41.249 42.059 -0.009 0.000 0.910 20 L HN 0.300 nan 8.230 nan 0.000 0.437 21 T N -0.843 113.707 114.554 -0.006 0.000 2.788 21 T HA -0.159 4.200 4.350 0.014 0.000 0.268 21 T C 2.134 176.832 174.700 -0.004 0.000 1.044 21 T CA 1.634 63.732 62.100 -0.004 0.000 1.139 21 T CB -0.087 68.779 68.868 -0.004 0.000 0.867 21 T HN 0.263 nan 8.240 nan 0.000 0.454 22 S N 1.257 116.954 115.700 -0.006 0.000 2.399 22 S HA 0.061 4.540 4.470 0.014 0.000 0.231 22 S C 1.894 176.490 174.600 -0.006 0.000 1.022 22 S CA 0.763 58.959 58.200 -0.006 0.000 0.983 22 S CB -0.345 62.850 63.200 -0.008 0.000 0.803 22 S HN 0.402 nan 8.310 nan 0.000 0.480 23 L N 0.352 121.571 121.223 -0.007 0.000 2.395 23 L HA 0.119 4.468 4.340 0.014 0.000 0.218 23 L C 1.659 178.527 176.870 -0.003 0.000 1.130 23 L CA 0.586 55.421 54.840 -0.007 0.000 0.826 23 L CB -0.518 41.536 42.059 -0.009 0.000 0.941 23 L HN 0.531 nan 8.230 nan 0.000 0.451 24 G N 1.281 110.080 108.800 -0.002 0.000 2.140 24 G HA2 -0.248 3.721 3.960 0.014 0.000 0.211 24 G HA3 -0.248 3.721 3.960 0.014 0.000 0.211 24 G C 0.324 175.226 174.900 0.003 0.000 1.013 24 G CA 0.104 45.204 45.100 0.000 0.000 0.705 24 G HN 0.429 nan 8.290 nan 0.000 0.508 25 I N -2.993 117.579 120.570 0.003 0.000 2.872 25 I HA 0.573 4.751 4.170 0.014 0.000 0.291 25 I C 0.991 177.111 176.117 0.005 0.000 1.216 25 I CA 0.862 62.166 61.300 0.007 0.000 1.424 25 I CB 0.597 38.601 38.000 0.007 0.000 1.351 25 I HN 0.288 nan 8.210 nan 0.000 0.592 26 Q N 4.438 124.242 119.800 0.007 0.000 2.220 26 Q HA 0.573 4.922 4.340 0.014 0.000 0.205 26 Q C 0.473 176.476 176.000 0.005 0.000 0.865 26 Q CA 0.219 56.025 55.803 0.006 0.000 0.960 26 Q CB 0.287 29.028 28.738 0.006 0.000 1.097 26 Q HN 1.314 nan 8.270 nan 0.000 0.493 27 G N -0.730 108.073 108.800 0.005 0.000 2.355 27 G HA2 0.521 4.490 3.960 0.014 0.000 0.296 27 G HA3 0.521 4.490 3.960 0.014 0.000 0.296 27 G C -2.303 172.599 174.900 0.004 0.000 1.507 27 G CA -0.082 45.020 45.100 0.004 0.000 0.823 27 G HN 0.825 nan 8.290 nan 0.000 0.569 28 L N -0.251 120.974 121.223 0.003 0.000 2.592 28 L HA 0.807 5.155 4.340 0.014 0.000 0.258 28 L C -0.687 176.184 176.870 0.002 0.000 0.926 28 L CA -0.150 54.691 54.840 0.002 0.000 0.885 28 L CB 2.343 44.402 42.059 -0.000 0.000 1.380 28 L HN 0.771 nan 8.230 nan 0.000 0.415 29 T N 3.597 118.153 114.554 0.002 0.000 2.848 29 T HA 0.784 5.142 4.350 0.014 0.000 0.285 29 T C -0.986 173.715 174.700 0.002 0.000 0.995 29 T CA -0.393 61.708 62.100 0.002 0.000 0.970 29 T CB 1.649 70.518 68.868 0.002 0.000 0.976 29 T HN 0.681 nan 8.240 nan 0.000 0.441 30 V N 0.624 120.538 119.914 0.001 0.000 2.823 30 V HA 1.021 5.150 4.120 0.014 0.000 0.312 30 V C -0.427 175.668 176.094 0.001 0.000 1.072 30 V CA -0.925 61.375 62.300 0.000 0.000 0.937 30 V CB 1.815 33.636 31.823 -0.002 0.000 1.013 30 V HN 1.001 nan 8.190 nan 0.000 0.430 31 S N 1.074 116.775 115.700 0.002 0.000 2.588 31 S HA 0.888 5.366 4.470 0.014 0.000 0.275 31 S C -0.344 174.258 174.600 0.004 0.000 1.130 31 S CA -0.046 58.156 58.200 0.002 0.000 0.855 31 S CB 1.595 64.795 63.200 0.000 0.000 1.116 31 S HN 1.817 nan 8.310 nan 0.000 0.472 32 E N 0.139 120.341 120.200 0.003 0.000 2.229 32 E HA 0.670 5.028 4.350 0.014 0.000 0.283 32 E C 0.067 176.667 176.600 0.000 0.000 1.030 32 E CA -0.541 55.862 56.400 0.006 0.000 0.836 32 E CB 0.699 30.402 29.700 0.006 0.000 1.068 32 E HN 1.795 nan 8.360 nan 0.000 0.401 33 V N -1.456 118.462 119.914 0.007 0.000 3.156 33 V HA 0.876 5.005 4.120 0.014 0.000 0.310 33 V C -0.542 175.562 176.094 0.017 0.000 1.234 33 V CA -1.237 61.063 62.300 -0.000 0.000 1.065 33 V CB 1.963 33.789 31.823 0.005 0.000 1.088 33 V HN 0.696 nan 8.190 nan 0.000 0.451 34 K N -0.318 120.089 120.400 0.012 0.000 2.443 34 K HA 0.905 5.234 4.320 0.014 0.000 0.251 34 K C -0.405 176.291 176.600 0.159 0.000 0.972 34 K CA -0.236 56.102 56.287 0.085 0.000 0.833 34 K CB 2.379 34.912 32.500 0.056 0.000 1.317 34 K HN 1.398 nan 8.250 nan 0.000 0.441 35 G N 0.666 109.640 108.800 0.291 0.000 2.495 35 G HA2 0.628 4.596 3.960 0.014 0.000 0.294 35 G HA3 0.628 4.596 3.960 0.014 0.000 0.294 35 G C -1.945 173.107 174.900 0.254 0.000 1.397 35 G CA -0.827 44.426 45.100 0.256 0.000 0.790 35 G HN 0.462 nan 8.290 nan 0.000 0.486 36 F N -1.467 118.549 119.950 0.110 0.000 2.643 36 F HA 0.939 5.471 4.527 0.008 0.000 0.314 36 F C 0.349 176.166 175.800 0.029 0.000 1.096 36 F CA -0.685 57.320 58.000 0.008 0.000 0.953 36 F CB 1.316 40.241 39.000 -0.125 0.000 1.345 36 F HN 0.923 nan 8.300 nan 0.000 0.468 37 G N 0.523 109.491 108.800 0.281 0.000 3.135 37 G HA2 0.364 4.333 3.960 0.014 0.000 0.159 37 G HA3 0.364 4.333 3.960 0.014 0.000 0.159 37 G C 0.128 175.175 174.900 0.245 0.000 1.244 37 G CA -0.613 44.604 45.100 0.195 0.000 0.965 37 G HN 0.917 nan 8.290 nan 0.000 0.599 38 R N -0.428 120.153 120.500 0.135 0.000 2.280 38 R HA 0.051 4.400 4.340 0.014 0.000 0.207 38 R C 1.361 177.692 176.300 0.052 0.000 1.043 38 R CA 1.016 57.174 56.100 0.097 0.000 1.006 38 R CB -0.087 30.250 30.300 0.063 0.000 0.885 38 R HN 0.317 nan 8.270 nan 0.000 0.467 39 Q N 0.762 120.591 119.800 0.049 0.000 2.360 39 Q HA 0.143 4.491 4.340 0.014 0.000 0.202 39 Q C -0.285 175.688 176.000 -0.045 0.000 0.915 39 Q CA 0.018 55.821 55.803 -0.001 0.000 0.943 39 Q CB 0.634 29.374 28.738 0.003 0.000 1.064 39 Q HN 0.109 nan 8.270 nan 0.000 0.511 40 K N -0.922 119.453 120.400 -0.041 0.000 3.069 40 K HA -0.216 4.112 4.320 0.014 0.000 0.267 40 K C 0.682 177.125 176.600 -0.261 0.000 1.082 40 K CA 0.857 56.966 56.287 -0.297 0.000 0.782 40 K CB -2.331 29.954 32.500 -0.359 0.000 1.230 40 K HN 0.587 nan 8.250 nan 0.000 0.488 41 G N 0.364 109.137 108.800 -0.044 0.000 2.148 41 G HA2 -0.393 3.576 3.960 0.014 0.000 0.254 41 G HA3 -0.393 3.576 3.960 0.014 0.000 0.254 41 G C -0.003 174.877 174.900 -0.034 0.000 0.981 41 G CA 0.780 45.876 45.100 -0.007 0.000 0.670 41 G HN 0.538 nan 8.290 nan 0.000 0.528 42 Q N 0.611 120.373 119.800 -0.063 0.000 2.286 42 Q HA 0.471 4.819 4.340 0.014 0.000 0.267 42 Q C 1.420 177.395 176.000 -0.041 0.000 1.028 42 Q CA 0.854 56.612 55.803 -0.075 0.000 0.901 42 Q CB 0.365 29.034 28.738 -0.114 0.000 1.183 42 Q HN 0.537 nan 8.270 nan 0.000 0.392 43 T N -0.410 114.128 114.554 -0.026 0.000 3.058 43 T HA 0.279 4.638 4.350 0.014 0.000 0.278 43 T C -0.079 174.615 174.700 -0.009 0.000 0.974 43 T CA -0.313 61.784 62.100 -0.005 0.000 0.893 43 T CB 0.397 69.278 68.868 0.023 0.000 1.138 43 T HN 0.571 nan 8.240 nan 0.000 0.529 44 E N 1.018 121.196 120.200 -0.038 0.000 2.281 44 E HA 0.631 4.990 4.350 0.014 0.000 0.262 44 E C 0.187 176.691 176.600 -0.160 0.000 0.933 44 E CA -0.893 55.491 56.400 -0.027 0.000 0.809 44 E CB 2.190 31.967 29.700 0.128 0.000 1.242 44 E HN 0.398 nan 8.360 nan 0.000 0.418 45 I N -1.818 118.690 120.570 -0.104 0.000 3.947 45 I HA 0.243 4.421 4.170 0.014 0.000 0.327 45 I C -0.229 175.824 176.117 -0.107 0.000 1.519 45 I CA -0.742 60.478 61.300 -0.134 0.000 1.122 45 I CB -0.027 37.941 38.000 -0.053 0.000 1.146 45 I HN 0.405 nan 8.210 nan 0.000 0.442 46 Y N 0.335 120.628 120.300 -0.011 0.000 2.511 46 Y HA 0.565 5.122 4.550 0.012 0.000 0.347 46 Y C 1.053 176.945 175.900 -0.013 0.000 1.257 46 Y CA -0.616 57.477 58.100 -0.011 0.000 1.469 46 Y CB -0.067 38.387 38.460 -0.010 0.000 1.353 46 Y HN 0.279 nan 8.280 nan 0.000 0.617 47 R N 1.353 121.973 120.500 0.199 0.000 2.484 47 R HA 0.434 4.782 4.340 0.014 0.000 0.293 47 R C 1.241 177.630 176.300 0.148 0.000 1.023 47 R CA 0.377 56.539 56.100 0.104 0.000 1.037 47 R CB -1.335 29.017 30.300 0.087 0.000 0.951 47 R HN 2.022 nan 8.270 nan 0.000 0.418 48 G N 0.134 108.948 108.800 0.022 0.000 2.176 48 G HA2 -0.045 3.924 3.960 0.014 0.000 0.253 48 G HA3 -0.045 3.924 3.960 0.014 0.000 0.253 48 G C 1.437 176.305 174.900 -0.054 0.000 0.979 48 G CA 1.013 46.129 45.100 0.026 0.000 0.641 48 G HN 1.959 nan 8.290 nan 0.000 0.530 49 A N 0.937 123.558 122.820 -0.332 0.000 1.978 49 A HA 0.040 4.369 4.320 0.014 0.000 0.220 49 A C 2.125 179.542 177.584 -0.278 0.000 1.170 49 A CA 2.173 53.846 52.037 -0.607 0.000 0.636 49 A CB -0.325 18.031 19.000 -1.073 0.000 0.810 49 A HN 0.940 nan 8.150 nan 0.000 0.448 50 E N -1.188 118.896 120.200 -0.194 0.000 2.478 50 E HA -0.153 4.205 4.350 0.014 0.000 0.198 50 E C 1.531 178.066 176.600 -0.109 0.000 1.046 50 E CA 1.323 57.641 56.400 -0.137 0.000 0.870 50 E CB -0.977 28.660 29.700 -0.104 0.000 0.818 50 E HN 0.871 nan 8.360 nan 0.000 0.527 51 Y N 0.909 121.157 120.300 -0.087 0.000 2.466 51 Y HA 0.292 4.851 4.550 0.014 0.000 0.272 51 Y C 1.514 177.370 175.900 -0.072 0.000 1.169 51 Y CA -0.085 57.976 58.100 -0.065 0.000 1.285 51 Y CB 0.114 38.556 38.460 -0.031 0.000 1.078 51 Y HN 0.031 nan 8.280 nan 0.000 0.523 52 S N -0.453 115.198 115.700 -0.082 0.000 2.646 52 S HA 0.652 5.130 4.470 0.014 0.000 0.276 52 S C -0.565 173.929 174.600 -0.177 0.000 1.222 52 S CA -0.408 57.744 58.200 -0.080 0.000 1.014 52 S CB 1.725 64.924 63.200 -0.002 0.000 0.991 52 S HN 0.314 nan 8.310 nan 0.000 0.533 53 V N 1.942 121.723 119.914 -0.222 0.000 2.577 53 V HA 0.554 4.683 4.120 0.014 0.000 0.303 53 V C -0.512 175.370 176.094 -0.354 0.000 1.042 53 V CA -0.560 61.488 62.300 -0.419 0.000 0.872 53 V CB 1.848 33.309 31.823 -0.603 0.000 0.998 53 V HN 0.862 nan 8.190 nan 0.000 0.423 54 S N 3.657 119.150 115.700 -0.345 0.000 2.542 54 S HA 0.758 5.236 4.470 0.014 0.000 0.293 54 S C -0.894 173.617 174.600 -0.149 0.000 1.089 54 S CA -0.459 57.642 58.200 -0.166 0.000 0.961 54 S CB 1.548 64.730 63.200 -0.031 0.000 1.062 54 S HN 0.458 nan 8.310 nan 0.000 0.483 55 F N 2.077 122.119 119.950 0.154 0.000 2.404 55 F HA 0.490 5.021 4.527 0.006 0.000 0.345 55 F C 0.086 175.960 175.800 0.125 0.000 1.110 55 F CA -0.580 57.535 58.000 0.191 0.000 1.130 55 F CB 0.617 39.710 39.000 0.155 0.000 1.129 55 F HN 0.187 nan 8.300 nan 0.000 0.500 56 L N 4.931 126.334 121.223 0.299 0.000 2.334 56 L HA 0.516 4.864 4.340 0.014 0.000 0.273 56 L C -2.451 174.516 176.870 0.163 0.000 1.013 56 L CA -2.421 52.533 54.840 0.189 0.000 0.816 56 L CB 1.740 43.887 42.059 0.146 0.000 1.278 56 L HN 0.315 nan 8.230 nan 0.000 0.431 57 P HA 0.177 nan 4.420 nan 0.000 0.267 57 P C -1.052 176.298 177.300 0.083 0.000 1.205 57 P CA -0.066 63.089 63.100 0.091 0.000 0.765 57 P CB 0.645 32.392 31.700 0.078 0.000 0.828 58 K N 1.444 121.883 120.400 0.065 0.000 2.439 58 K HA 0.626 4.955 4.320 0.014 0.000 0.260 58 K C -1.124 175.494 176.600 0.030 0.000 1.032 58 K CA -0.979 55.336 56.287 0.048 0.000 0.882 58 K CB 1.857 34.387 32.500 0.050 0.000 1.420 58 K HN 0.041 nan 8.250 nan 0.000 0.455 59 V N 1.386 121.308 119.914 0.013 0.000 2.495 59 V HA 0.341 4.469 4.120 0.014 0.000 0.298 59 V C -0.231 175.863 176.094 0.001 0.000 1.031 59 V CA -0.882 61.420 62.300 0.004 0.000 0.871 59 V CB 1.851 33.670 31.823 -0.007 0.000 0.988 59 V HN 0.561 nan 8.190 nan 0.000 0.432 60 K N 4.061 124.465 120.400 0.007 0.000 2.234 60 K HA 0.642 4.971 4.320 0.014 0.000 0.277 60 K C -1.361 175.242 176.600 0.005 0.000 1.038 60 K CA -0.354 55.941 56.287 0.012 0.000 0.888 60 K CB 1.576 34.091 32.500 0.024 0.000 1.091 60 K HN 0.483 nan 8.250 nan 0.000 0.467 61 V N 4.340 124.255 119.914 0.001 0.000 2.435 61 V HA 0.299 4.427 4.120 0.014 0.000 0.290 61 V C -0.610 175.489 176.094 0.008 0.000 1.030 61 V CA -0.674 61.624 62.300 -0.002 0.000 0.881 61 V CB 1.493 33.306 31.823 -0.016 0.000 0.983 61 V HN 0.826 nan 8.190 nan 0.000 0.445 62 E N 3.276 123.482 120.200 0.010 0.000 2.218 62 E HA 0.633 4.991 4.350 0.014 0.000 0.263 62 E C -1.542 175.066 176.600 0.012 0.000 0.879 62 E CA -0.519 55.890 56.400 0.015 0.000 0.762 62 E CB 2.580 32.289 29.700 0.015 0.000 1.166 62 E HN 0.430 nan 8.360 nan 0.000 0.415 63 V N 2.184 122.108 119.914 0.017 0.000 2.483 63 V HA 0.521 4.649 4.120 0.014 0.000 0.297 63 V C -0.322 175.785 176.094 0.021 0.000 1.027 63 V CA -0.810 61.501 62.300 0.017 0.000 0.855 63 V CB 1.591 33.426 31.823 0.020 0.000 0.995 63 V HN 0.785 nan 8.190 nan 0.000 0.424 64 A N 4.587 127.416 122.820 0.016 0.000 2.289 64 A HA 0.821 5.150 4.320 0.014 0.000 0.298 64 A C -0.479 177.118 177.584 0.021 0.000 1.208 64 A CA -0.322 51.724 52.037 0.014 0.000 0.845 64 A CB 1.183 20.186 19.000 0.006 0.000 1.125 64 A HN 1.077 nan 8.150 nan 0.000 0.517 65 V N 2.618 122.550 119.914 0.030 0.000 3.188 65 V HA 0.686 4.814 4.120 0.014 0.000 0.305 65 V C 0.264 176.389 176.094 0.053 0.000 1.232 65 V CA 0.024 62.352 62.300 0.046 0.000 1.043 65 V CB 2.497 34.362 31.823 0.070 0.000 1.068 65 V HN 1.439 nan 8.190 nan 0.000 0.439 66 S N 2.282 118.016 115.700 0.057 0.000 2.600 66 S HA 0.213 4.692 4.470 0.014 0.000 0.265 66 S C 0.612 175.280 174.600 0.114 0.000 1.325 66 S CA 0.181 58.416 58.200 0.060 0.000 1.002 66 S CB 0.835 64.063 63.200 0.046 0.000 0.921 66 S HN 0.787 nan 8.310 nan 0.000 0.554 67 D N 1.188 121.650 120.400 0.104 0.000 2.182 67 D HA -0.106 4.542 4.640 0.014 0.000 0.201 67 D C 1.285 177.727 176.300 0.236 0.000 0.986 67 D CA 1.620 55.733 54.000 0.190 0.000 0.847 67 D CB -0.418 40.446 40.800 0.106 0.000 0.942 67 D HN 0.873 nan 8.370 nan 0.000 0.467 68 D N -0.428 120.042 120.400 0.117 0.000 2.340 68 D HA -0.066 4.582 4.640 0.014 0.000 0.220 68 D C 1.217 177.536 176.300 0.031 0.000 1.039 68 D CA 0.365 54.403 54.000 0.063 0.000 0.866 68 D CB -0.195 40.627 40.800 0.036 0.000 0.913 68 D HN 0.224 nan 8.370 nan 0.000 0.523 69 Q N -1.210 118.627 119.800 0.063 0.000 2.245 69 Q HA 0.062 4.410 4.340 0.014 0.000 0.250 69 Q C 1.186 177.200 176.000 0.023 0.000 0.830 69 Q CA -0.197 55.622 55.803 0.026 0.000 0.950 69 Q CB 0.101 28.862 28.738 0.038 0.000 1.124 69 Q HN 0.465 nan 8.270 nan 0.000 0.502 70 Y N 0.885 121.184 120.300 -0.003 0.000 2.293 70 Y HA -0.007 4.551 4.550 0.014 0.000 0.291 70 Y C 1.481 177.378 175.900 -0.006 0.000 1.137 70 Y CA 1.277 59.375 58.100 -0.003 0.000 1.202 70 Y CB -0.124 38.337 38.460 0.000 0.000 0.990 70 Y HN -0.042 nan 8.280 nan 0.000 0.537 71 E N 0.238 119.929 120.200 -0.849 0.000 2.106 71 E HA -0.199 4.160 4.350 0.014 0.000 0.192 71 E C 2.211 178.650 176.600 -0.270 0.000 0.984 71 E CA 1.459 57.458 56.400 -0.669 0.000 0.806 71 E CB -0.127 29.205 29.700 -0.614 0.000 0.750 71 E HN 0.543 nan 8.360 nan 0.000 0.458 72 Q N -0.098 119.591 119.800 -0.185 0.000 2.167 72 Q HA -0.082 4.267 4.340 0.014 0.000 0.202 72 Q C 2.450 178.412 176.000 -0.064 0.000 0.970 72 Q CA 0.993 56.736 55.803 -0.100 0.000 0.855 72 Q CB -0.413 28.283 28.738 -0.070 0.000 0.911 72 Q HN 0.274 nan 8.270 nan 0.000 0.438 73 V N 0.205 120.092 119.914 -0.045 0.000 2.307 73 V HA -0.211 3.917 4.120 0.014 0.000 0.245 73 V C 2.272 178.358 176.094 -0.013 0.000 1.045 73 V CA 1.749 64.043 62.300 -0.010 0.000 1.024 73 V CB -0.633 31.209 31.823 0.031 0.000 0.651 73 V HN 0.357 nan 8.190 nan 0.000 0.449 74 V N -0.092 119.814 119.914 -0.014 0.000 2.287 74 V HA -0.264 3.865 4.120 0.014 0.000 0.248 74 V C 2.654 178.725 176.094 -0.039 0.000 1.053 74 V CA 2.298 64.590 62.300 -0.013 0.000 1.027 74 V CB -0.706 31.119 31.823 0.003 0.000 0.646 74 V HN 0.624 nan 8.190 nan 0.000 0.447 75 E N -0.374 119.792 120.200 -0.055 0.000 2.110 75 E HA -0.153 4.205 4.350 0.014 0.000 0.193 75 E C 2.334 178.909 176.600 -0.042 0.000 0.988 75 E CA 1.092 57.461 56.400 -0.051 0.000 0.804 75 E CB -0.815 28.849 29.700 -0.059 0.000 0.745 75 E HN 0.792 nan 8.360 nan 0.000 0.458 76 A N 0.556 123.353 122.820 -0.039 0.000 1.898 76 A HA -0.074 4.255 4.320 0.014 0.000 0.216 76 A C 2.306 179.869 177.584 -0.035 0.000 1.181 76 A CA 1.453 53.470 52.037 -0.033 0.000 0.620 76 A CB -0.550 18.433 19.000 -0.028 0.000 0.819 76 A HN 0.428 nan 8.150 nan 0.000 0.442 77 I N -0.618 119.930 120.570 -0.037 0.000 2.202 77 I HA -0.308 3.871 4.170 0.014 0.000 0.242 77 I C 2.795 178.881 176.117 -0.053 0.000 1.091 77 I CA 1.443 62.715 61.300 -0.046 0.000 1.368 77 I CB -0.536 37.437 38.000 -0.046 0.000 1.058 77 I HN 0.434 nan 8.210 nan 0.000 0.410 78 Q N 1.026 120.796 119.800 -0.050 0.000 2.045 78 Q HA -0.286 4.063 4.340 0.014 0.000 0.206 78 Q C 2.655 178.630 176.000 -0.042 0.000 0.991 78 Q CA 2.678 58.451 55.803 -0.049 0.000 0.851 78 Q CB -0.415 28.297 28.738 -0.044 0.000 0.911 78 Q HN 0.589 nan 8.270 nan 0.000 0.418 79 K N 0.541 120.919 120.400 -0.036 0.000 2.097 79 K HA 0.032 4.361 4.320 0.014 0.000 0.205 79 K C 2.001 178.583 176.600 -0.030 0.000 1.050 79 K CA 1.383 57.653 56.287 -0.029 0.000 0.938 79 K CB -0.945 31.539 32.500 -0.026 0.000 0.718 79 K HN 0.361 nan 8.250 nan 0.000 0.442 80 A N 0.573 123.370 122.820 -0.038 0.000 1.929 80 A HA 0.403 4.732 4.320 0.014 0.000 0.216 80 A C 2.677 180.224 177.584 -0.062 0.000 1.176 80 A CA 1.776 53.787 52.037 -0.044 0.000 0.628 80 A CB -0.429 18.541 19.000 -0.050 0.000 0.816 80 A HN 0.832 nan 8.150 nan 0.000 0.444 81 A N -0.560 122.217 122.820 -0.072 0.000 2.095 81 A HA 0.118 4.446 4.320 0.014 0.000 0.212 81 A C 1.023 178.569 177.584 -0.063 0.000 1.162 81 A CA 0.360 52.339 52.037 -0.097 0.000 0.753 81 A CB -0.363 18.574 19.000 -0.104 0.000 0.840 81 A HN 0.442 nan 8.150 nan 0.000 0.468 82 N N 1.301 119.977 118.700 -0.039 0.000 2.416 82 N HA 0.124 4.872 4.740 0.014 0.000 0.265 82 N C 0.702 176.213 175.510 0.002 0.000 1.195 82 N CA 1.065 54.103 53.050 -0.019 0.000 0.943 82 N CB 0.701 39.177 38.487 -0.019 0.000 1.115 82 N HN 0.258 nan 8.380 nan 0.000 0.481 83 T N 0.046 114.612 114.554 0.020 0.000 3.084 83 T HA 0.295 4.653 4.350 0.014 0.000 0.270 83 T C 1.035 175.754 174.700 0.032 0.000 1.008 83 T CA 0.122 62.246 62.100 0.040 0.000 0.900 83 T CB -0.254 68.665 68.868 0.085 0.000 1.084 83 T HN 0.550 nan 8.240 nan 0.000 0.538 84 G N 1.777 110.589 108.800 0.020 0.000 2.147 84 G HA2 -0.234 3.734 3.960 0.014 0.000 0.244 84 G HA3 -0.234 3.734 3.960 0.014 0.000 0.244 84 G C -0.062 174.850 174.900 0.020 0.000 1.005 84 G CA -0.161 44.949 45.100 0.016 0.000 0.713 84 G HN 0.717 nan 8.290 nan 0.000 0.515 85 R N -0.325 120.192 120.500 0.028 0.000 2.711 85 R HA 0.644 4.993 4.340 0.014 0.000 0.284 85 R C 1.184 177.502 176.300 0.030 0.000 0.968 85 R CA -0.794 55.326 56.100 0.033 0.000 0.924 85 R CB 1.455 31.785 30.300 0.051 0.000 1.162 85 R HN 0.531 nan 8.270 nan 0.000 0.465 86 I N -0.856 119.731 120.570 0.027 0.000 2.815 86 I HA 0.214 4.392 4.170 0.014 0.000 0.291 86 I C 0.985 177.125 176.117 0.037 0.000 1.209 86 I CA 0.816 62.133 61.300 0.027 0.000 1.431 86 I CB 0.378 38.392 38.000 0.024 0.000 1.351 86 I HN 0.877 nan 8.210 nan 0.000 0.585 87 G N 3.458 112.279 108.800 0.035 0.000 2.176 87 G HA2 -0.258 3.711 3.960 0.014 0.000 0.253 87 G HA3 -0.258 3.711 3.960 0.014 0.000 0.253 87 G C 0.470 175.386 174.900 0.026 0.000 0.979 87 G CA 0.344 45.468 45.100 0.042 0.000 0.641 87 G HN 0.775 nan 8.290 nan 0.000 0.530 88 D N 0.866 121.274 120.400 0.014 0.000 2.310 88 D HA 0.379 5.027 4.640 0.014 0.000 0.212 88 D C 1.638 177.914 176.300 -0.040 0.000 0.965 88 D CA 2.375 56.370 54.000 -0.008 0.000 0.879 88 D CB 0.021 40.818 40.800 -0.005 0.000 0.921 88 D HN 1.636 nan 8.370 nan 0.000 0.510 89 G N -0.632 108.144 108.800 -0.040 0.000 2.353 89 G HA2 0.083 4.051 3.960 0.014 0.000 0.424 89 G HA3 0.083 4.051 3.960 0.014 0.000 0.424 89 G C -1.356 173.477 174.900 -0.111 0.000 1.320 89 G CA -0.847 44.212 45.100 -0.069 0.000 0.995 89 G HN 0.117 nan 8.290 nan 0.000 0.580 90 K N -0.737 119.552 120.400 -0.185 0.000 2.502 90 K HA 0.752 5.080 4.320 0.014 0.000 0.257 90 K C -1.066 175.215 176.600 -0.532 0.000 0.938 90 K CA -0.933 55.145 56.287 -0.349 0.000 0.819 90 K CB 1.773 34.043 32.500 -0.382 0.000 1.333 90 K HN 0.539 nan 8.250 nan 0.000 0.434 91 I N 3.718 123.933 120.570 -0.591 0.000 2.465 91 I HA 0.426 4.605 4.170 0.014 0.000 0.291 91 I C -1.188 174.576 176.117 -0.588 0.000 1.014 91 I CA -0.843 60.177 61.300 -0.467 0.000 1.093 91 I CB 1.191 39.073 38.000 -0.196 0.000 1.267 91 I HN 0.417 nan 8.210 nan 0.000 0.431 92 F N 5.086 125.039 119.950 0.006 0.000 2.507 92 F HA 0.545 5.081 4.527 0.016 0.000 0.325 92 F C -0.169 175.632 175.800 0.000 0.000 1.116 92 F CA -1.031 56.970 58.000 0.002 0.000 0.930 92 F CB 1.785 40.780 39.000 -0.009 0.000 1.146 92 F HN -0.047 nan 8.300 nan 0.000 0.447 93 V N 4.996 125.011 119.914 0.168 0.000 2.370 93 V HA 0.526 4.654 4.120 0.014 0.000 0.283 93 V C -0.336 175.766 176.094 0.013 0.000 1.023 93 V CA -0.553 61.783 62.300 0.060 0.000 0.857 93 V CB 1.330 33.163 31.823 0.015 0.000 0.985 93 V HN 0.510 nan 8.190 nan 0.000 0.443 94 L N 3.582 124.796 121.223 -0.014 0.000 2.303 94 L HA 0.605 4.953 4.340 0.014 0.000 0.266 94 L C 0.108 176.933 176.870 -0.075 0.000 1.011 94 L CA -0.335 54.483 54.840 -0.036 0.000 0.818 94 L CB 1.429 43.477 42.059 -0.018 0.000 1.326 94 L HN 0.508 nan 8.230 nan 0.000 0.435 95 D N 1.243 121.600 120.400 -0.072 0.000 2.210 95 D HA 0.441 5.089 4.640 0.014 0.000 0.249 95 D C -0.602 175.667 176.300 -0.052 0.000 1.062 95 D CA -0.078 53.876 54.000 -0.077 0.000 0.891 95 D CB 1.965 42.722 40.800 -0.071 0.000 1.186 95 D HN 0.251 nan 8.370 nan 0.000 0.432 96 I N 1.863 122.404 120.570 -0.048 0.000 2.339 96 I HA 0.166 4.345 4.170 0.014 0.000 0.290 96 I C 1.199 177.299 176.117 -0.028 0.000 0.994 96 I CA -0.444 60.837 61.300 -0.032 0.000 1.191 96 I CB 1.899 39.884 38.000 -0.025 0.000 1.343 96 I HN 0.424 nan 8.210 nan 0.000 0.458 97 A N 5.741 128.548 122.820 -0.023 0.000 1.898 97 A HA 0.079 4.407 4.320 0.014 0.000 0.214 97 A C 0.865 178.440 177.584 -0.014 0.000 1.183 97 A CA 1.184 53.210 52.037 -0.019 0.000 0.622 97 A CB 0.163 19.152 19.000 -0.017 0.000 0.824 97 A HN 0.702 nan 8.150 nan 0.000 0.444 98 Q N -2.465 117.327 119.800 -0.013 0.000 2.435 98 Q HA 0.660 5.008 4.340 0.014 0.000 0.282 98 Q C -1.441 174.554 176.000 -0.008 0.000 1.020 98 Q CA -0.159 55.638 55.803 -0.010 0.000 0.820 98 Q CB 2.067 30.800 28.738 -0.008 0.000 1.436 98 Q HN 0.436 nan 8.270 nan 0.000 0.395 99 A N 0.731 123.547 122.820 -0.006 0.000 2.475 99 A HA 0.872 5.200 4.320 0.014 0.000 0.301 99 A C -1.307 176.275 177.584 -0.003 0.000 1.059 99 A CA -0.527 51.507 52.037 -0.005 0.000 0.710 99 A CB 1.758 20.756 19.000 -0.003 0.000 1.288 99 A HN 0.284 nan 8.150 nan 0.000 0.408 100 V N 1.459 121.372 119.914 -0.003 0.000 2.668 100 V HA 0.470 4.598 4.120 0.014 0.000 0.304 100 V C -0.057 176.036 176.094 -0.002 0.000 1.071 100 V CA -0.612 61.686 62.300 -0.002 0.000 0.894 100 V CB 1.767 33.588 31.823 -0.003 0.000 1.008 100 V HN 0.972 nan 8.190 nan 0.000 0.425 101 R N 3.715 124.214 120.500 -0.001 0.000 2.248 101 R HA 0.440 4.789 4.340 0.014 0.000 0.328 101 R C 0.789 177.089 176.300 -0.001 0.000 1.067 101 R CA -0.281 55.818 56.100 -0.000 0.000 0.924 101 R CB 0.605 30.905 30.300 0.000 0.000 1.013 101 R HN 0.788 nan 8.270 nan 0.000 0.454 102 I N 3.686 124.256 120.570 -0.001 0.000 2.208 102 I HA -0.303 3.875 4.170 0.014 0.000 0.245 102 I C 2.448 178.565 176.117 -0.001 0.000 1.097 102 I CA 1.394 62.693 61.300 -0.001 0.000 1.363 102 I CB -0.208 37.792 38.000 -0.001 0.000 1.051 102 I HN 0.699 nan 8.210 nan 0.000 0.413 103 R N 0.573 121.073 120.500 -0.001 0.000 2.148 103 R HA -0.144 4.204 4.340 0.014 0.000 0.227 103 R C 2.038 178.338 176.300 -0.000 0.000 1.103 103 R CA 1.965 58.065 56.100 -0.000 0.000 0.983 103 R CB -0.024 30.276 30.300 -0.000 0.000 0.874 103 R HN 0.492 nan 8.270 nan 0.000 0.451 104 T N -5.450 109.103 114.554 -0.000 0.000 2.959 104 T HA 0.254 4.612 4.350 0.014 0.000 0.254 104 T C 1.277 175.977 174.700 -0.000 0.000 1.003 104 T CA 0.407 62.507 62.100 -0.000 0.000 0.950 104 T CB 0.906 69.775 68.868 0.000 0.000 1.090 104 T HN 0.311 nan 8.240 nan 0.000 0.503 105 G N 1.651 110.451 108.800 -0.001 0.000 2.184 105 G HA2 -0.260 3.708 3.960 0.014 0.000 0.264 105 G HA3 -0.260 3.708 3.960 0.014 0.000 0.264 105 G C -0.183 174.717 174.900 -0.001 0.000 0.975 105 G CA 0.253 45.353 45.100 -0.001 0.000 0.642 105 G HN 0.694 nan 8.290 nan 0.000 0.536 106 E N 1.144 121.344 120.200 -0.000 0.000 2.413 106 E HA 0.441 4.800 4.350 0.014 0.000 0.263 106 E C 0.882 177.482 176.600 -0.000 0.000 1.015 106 E CA 0.908 57.308 56.400 0.000 0.000 0.916 106 E CB 0.521 30.221 29.700 0.001 0.000 0.947 106 E HN 0.493 nan 8.360 nan 0.000 0.440 107 T N 0.901 115.454 114.554 -0.000 0.000 2.916 107 T HA 0.364 4.722 4.350 0.014 0.000 0.292 107 T C 0.326 175.026 174.700 -0.000 0.000 1.055 107 T CA -0.902 61.198 62.100 -0.001 0.000 1.009 107 T CB 1.422 70.289 68.868 -0.001 0.000 1.118 107 T HN 0.560 nan 8.240 nan 0.000 0.497 108 N N 1.040 119.739 118.700 -0.001 0.000 1.241 108 N HA -0.300 4.449 4.740 0.014 0.000 0.135 108 N C 1.602 177.112 175.510 0.001 0.000 0.723 108 N CA 2.859 55.908 53.050 -0.001 0.000 0.950 108 N CB -1.890 36.596 38.487 -0.001 0.000 1.215 108 N HN 1.078 nan 8.380 nan 0.000 0.520 109 T N -1.829 112.727 114.554 0.003 0.000 2.881 109 T HA -0.037 4.321 4.350 0.014 0.000 0.270 109 T C 1.455 176.159 174.700 0.006 0.000 1.068 109 T CA 1.881 63.985 62.100 0.006 0.000 1.131 109 T CB -0.250 68.623 68.868 0.008 0.000 0.871 109 T HN 0.484 nan 8.240 nan 0.000 0.479 110 E N 1.289 121.491 120.200 0.004 0.000 2.204 110 E HA 0.110 4.468 4.350 0.014 0.000 0.194 110 E C 2.332 178.934 176.600 0.003 0.000 0.989 110 E CA 0.824 57.227 56.400 0.004 0.000 0.824 110 E CB -0.181 29.521 29.700 0.003 0.000 0.756 110 E HN 0.723 nan 8.360 nan 0.000 0.477 111 A N 0.658 123.480 122.820 0.003 0.000 2.178 111 A HA 0.112 4.440 4.320 0.014 0.000 0.211 111 A C 1.153 178.739 177.584 0.003 0.000 1.157 111 A CA -0.018 52.021 52.037 0.002 0.000 0.780 111 A CB -0.036 18.965 19.000 0.001 0.000 0.828 111 A HN 0.019 nan 8.150 nan 0.000 0.476 112 L N 0.000 121.226 121.223 0.005 0.000 2.949 112 L HA 0.000 4.348 4.340 0.014 0.000 0.249 112 L CA 0.000 54.844 54.840 0.006 0.000 0.813 112 L CB 0.000 42.065 42.059 0.010 0.000 0.961 112 L HN 0.000 nan 8.230 nan 0.000 0.502