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 1wwp_1_B DATA FIRST_RESID 2 DATA SEQUENCE AEKALATLKE LAFLEDPSPV ERDAAIQRFE YTFEAFWKAL QAYLREKEGL DATA SEQUENCE EGASPKGVIR LAREVGLLRD EEARLALGXV DDRSLTVHTY NEPLARAIFR DATA SEQUENCE RLPDYARLXE QVLGRLRR 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.637 177.584 0.088 0.000 1.274 2 A CA 0.000 52.067 52.037 0.050 0.000 0.836 2 A CB 0.000 19.028 19.000 0.046 0.000 0.831 3 E N 1.030 121.270 120.200 0.066 0.000 2.152 3 E HA 0.023 4.366 4.350 -0.011 0.000 0.192 3 E C 1.708 178.351 176.600 0.073 0.000 0.983 3 E CA 1.395 57.839 56.400 0.073 0.000 0.818 3 E CB -0.083 29.649 29.700 0.053 0.000 0.758 3 E HN 0.647 nan 8.360 nan 0.000 0.467 4 K N -0.151 120.283 120.400 0.057 0.000 2.167 4 K HA 0.080 4.394 4.320 -0.011 0.000 0.203 4 K C 2.057 178.708 176.600 0.085 0.000 1.052 4 K CA 0.819 57.139 56.287 0.055 0.000 0.956 4 K CB 0.054 32.569 32.500 0.025 0.000 0.735 4 K HN 0.063 nan 8.250 nan 0.000 0.451 5 A N 1.465 124.345 122.820 0.099 0.000 1.873 5 A HA -0.146 4.168 4.320 -0.011 0.000 0.215 5 A C 2.077 179.808 177.584 0.245 0.000 1.186 5 A CA 1.118 53.275 52.037 0.200 0.000 0.616 5 A CB -0.553 18.574 19.000 0.211 0.000 0.823 5 A HN 0.242 nan 8.150 nan 0.000 0.442 6 L N -0.101 121.226 121.223 0.172 0.000 2.127 6 L HA -0.085 4.248 4.340 -0.011 0.000 0.211 6 L C 2.564 179.512 176.870 0.130 0.000 1.089 6 L CA 2.068 56.994 54.840 0.143 0.000 0.757 6 L CB -0.722 41.410 42.059 0.121 0.000 0.899 6 L HN 0.351 nan 8.230 nan 0.000 0.434 7 A N -0.969 121.925 122.820 0.123 0.000 1.902 7 A HA -0.246 4.068 4.320 -0.011 0.000 0.217 7 A C 2.392 180.050 177.584 0.123 0.000 1.181 7 A CA 2.410 54.515 52.037 0.113 0.000 0.623 7 A CB -1.389 17.666 19.000 0.091 0.000 0.818 7 A HN 0.630 nan 8.150 nan 0.000 0.443 8 T N -2.252 112.390 114.554 0.146 0.000 2.951 8 T HA -0.058 4.286 4.350 -0.011 0.000 0.268 8 T C 1.701 176.475 174.700 0.124 0.000 1.073 8 T CA 1.343 63.535 62.100 0.153 0.000 1.134 8 T CB -0.341 68.656 68.868 0.214 0.000 0.884 8 T HN 0.254 nan 8.240 nan 0.000 0.479 9 L N 0.936 122.222 121.223 0.105 0.000 2.072 9 L HA 0.230 4.563 4.340 -0.011 0.000 0.205 9 L C 2.395 179.266 176.870 0.001 0.000 1.079 9 L CA 1.612 56.471 54.840 0.031 0.000 0.752 9 L CB -0.641 41.435 42.059 0.029 0.000 0.906 9 L HN 0.099 nan 8.230 nan 0.000 0.436 10 K N -0.196 120.240 120.400 0.059 0.000 2.209 10 K HA -0.178 4.136 4.320 -0.011 0.000 0.204 10 K C 1.845 178.551 176.600 0.177 0.000 1.048 10 K CA 1.578 57.941 56.287 0.127 0.000 0.940 10 K CB -0.149 32.516 32.500 0.274 0.000 0.729 10 K HN 0.519 nan 8.250 nan 0.000 0.451 11 E N 0.400 120.679 120.200 0.131 0.000 2.204 11 E HA -0.140 4.204 4.350 -0.011 0.000 0.195 11 E C 1.602 178.274 176.600 0.121 0.000 0.990 11 E CA 0.847 57.325 56.400 0.130 0.000 0.821 11 E CB 0.110 29.873 29.700 0.105 0.000 0.750 11 E HN 0.295 nan 8.360 nan 0.000 0.477 12 L N -1.095 120.175 121.223 0.079 0.000 2.717 12 L HA 0.259 4.593 4.340 -0.011 0.000 0.239 12 L C 2.261 179.148 176.870 0.028 0.000 1.086 12 L CA 0.228 55.126 54.840 0.095 0.000 0.897 12 L CB 0.044 42.174 42.059 0.117 0.000 1.214 12 L HN 0.020 nan 8.230 nan 0.000 0.508 13 A N 0.738 123.422 122.820 -0.228 0.000 1.940 13 A HA -0.173 4.140 4.320 -0.011 0.000 0.219 13 A C 1.585 178.741 177.584 -0.715 0.000 1.176 13 A CA 1.641 53.302 52.037 -0.627 0.000 0.631 13 A CB -0.637 17.822 19.000 -0.903 0.000 0.814 13 A HN 0.380 nan 8.150 nan 0.000 0.446 14 F N -0.020 119.882 119.950 -0.079 0.000 2.692 14 F HA 0.324 4.845 4.527 -0.010 0.000 0.303 14 F C 0.334 176.152 175.800 0.030 0.000 1.114 14 F CA -0.351 57.616 58.000 -0.055 0.000 1.361 14 F CB -0.431 38.550 39.000 -0.032 0.000 1.063 14 F HN -0.022 nan 8.300 nan 0.000 0.550 15 L N 0.847 122.209 121.223 0.232 0.000 2.410 15 L HA 0.071 4.405 4.340 -0.011 0.000 0.273 15 L C 1.689 178.722 176.870 0.271 0.000 1.144 15 L CA 0.105 55.098 54.840 0.255 0.000 0.863 15 L CB 0.903 43.125 42.059 0.272 0.000 1.140 15 L HN 0.207 nan 8.230 nan 0.000 0.463 16 E N 1.544 121.845 120.200 0.168 0.000 2.072 16 E HA -0.151 4.193 4.350 -0.011 0.000 0.190 16 E C 0.198 176.866 176.600 0.113 0.000 0.982 16 E CA 0.902 57.383 56.400 0.134 0.000 0.803 16 E CB 0.445 30.193 29.700 0.081 0.000 0.755 16 E HN 0.562 nan 8.360 nan 0.000 0.453 17 D N 0.602 121.043 120.400 0.067 0.000 2.405 17 D HA 0.160 4.793 4.640 -0.011 0.000 0.264 17 D C -2.540 173.731 176.300 -0.049 0.000 1.240 17 D CA -1.550 52.449 54.000 -0.001 0.000 0.893 17 D CB 1.048 41.847 40.800 -0.003 0.000 1.198 17 D HN 0.061 nan 8.370 nan 0.000 0.514 18 P HA 0.133 nan 4.420 nan 0.000 0.274 18 P C 0.221 177.418 177.300 -0.171 0.000 1.231 18 P CA -0.307 62.683 63.100 -0.184 0.000 0.790 18 P CB 1.083 32.522 31.700 -0.436 0.000 0.951 19 S N 1.558 117.193 115.700 -0.107 0.000 2.624 19 S HA 0.215 4.679 4.470 -0.011 0.000 0.263 19 S C -1.706 172.831 174.600 -0.105 0.000 1.287 19 S CA -0.923 57.229 58.200 -0.080 0.000 0.990 19 S CB -0.139 63.037 63.200 -0.041 0.000 0.950 19 S HN 0.248 nan 8.310 nan 0.000 0.561 20 P HA -0.026 nan 4.420 nan 0.000 0.218 20 P C 1.408 178.686 177.300 -0.036 0.000 1.149 20 P CA 0.520 63.589 63.100 -0.052 0.000 0.817 20 P CB -0.041 31.657 31.700 -0.003 0.000 0.785 21 V N -0.130 119.769 119.914 -0.026 0.000 2.453 21 V HA -0.193 3.921 4.120 -0.011 0.000 0.247 21 V C 2.172 178.259 176.094 -0.011 0.000 1.048 21 V CA 1.722 64.016 62.300 -0.008 0.000 1.049 21 V CB -0.987 30.836 31.823 -0.000 0.000 0.672 21 V HN 0.175 nan 8.190 nan 0.000 0.457 22 E N -0.152 120.028 120.200 -0.033 0.000 2.106 22 E HA -0.222 4.121 4.350 -0.011 0.000 0.192 22 E C 2.407 178.977 176.600 -0.050 0.000 0.984 22 E CA 0.986 57.372 56.400 -0.024 0.000 0.806 22 E CB -0.152 29.528 29.700 -0.033 0.000 0.750 22 E HN 0.424 nan 8.360 nan 0.000 0.458 23 R N 0.995 121.394 120.500 -0.168 0.000 2.073 23 R HA -0.145 4.189 4.340 -0.011 0.000 0.229 23 R C 1.360 177.647 176.300 -0.021 0.000 1.120 23 R CA 1.537 57.481 56.100 -0.260 0.000 0.967 23 R CB 0.064 30.111 30.300 -0.422 0.000 0.862 23 R HN 0.065 nan 8.270 nan 0.000 0.436 24 D N 0.415 120.815 120.400 -0.001 0.000 2.144 24 D HA -0.086 4.547 4.640 -0.011 0.000 0.200 24 D C 1.678 178.016 176.300 0.063 0.000 0.978 24 D CA 1.358 55.388 54.000 0.050 0.000 0.833 24 D CB -0.112 40.720 40.800 0.053 0.000 0.961 24 D HN 0.369 nan 8.370 nan 0.000 0.470 25 A N 0.977 123.828 122.820 0.053 0.000 1.930 25 A HA 0.008 4.322 4.320 -0.011 0.000 0.217 25 A C 2.291 179.911 177.584 0.060 0.000 1.175 25 A CA 1.865 53.937 52.037 0.058 0.000 0.627 25 A CB -0.519 18.515 19.000 0.058 0.000 0.815 25 A HN 0.221 nan 8.150 nan 0.000 0.443 26 A N -0.146 122.737 122.820 0.106 0.000 1.930 26 A HA -0.022 4.292 4.320 -0.011 0.000 0.217 26 A C 2.067 179.724 177.584 0.122 0.000 1.175 26 A CA 1.417 53.535 52.037 0.135 0.000 0.627 26 A CB -0.526 18.672 19.000 0.331 0.000 0.815 26 A HN 0.492 nan 8.150 nan 0.000 0.443 27 I N -0.904 119.756 120.570 0.150 0.000 2.353 27 I HA -0.219 3.944 4.170 -0.011 0.000 0.248 27 I C 2.681 178.882 176.117 0.140 0.000 1.119 27 I CA 1.469 62.876 61.300 0.179 0.000 1.417 27 I CB -0.189 37.910 38.000 0.165 0.000 1.078 27 I HN 0.358 nan 8.210 nan 0.000 0.421 28 Q N 1.595 121.428 119.800 0.054 0.000 2.084 28 Q HA -0.177 4.156 4.340 -0.011 0.000 0.202 28 Q C 2.175 178.012 176.000 -0.272 0.000 0.978 28 Q CA 1.774 57.569 55.803 -0.014 0.000 0.844 28 Q CB -0.159 28.598 28.738 0.033 0.000 0.898 28 Q HN 0.350 nan 8.270 nan 0.000 0.426 29 R N -0.952 119.306 120.500 -0.403 0.000 2.189 29 R HA -0.065 4.269 4.340 -0.011 0.000 0.218 29 R C 2.076 178.054 176.300 -0.536 0.000 1.074 29 R CA 0.979 56.501 56.100 -0.963 0.000 0.991 29 R CB -0.419 29.605 30.300 -0.460 0.000 0.883 29 R HN 0.313 nan 8.270 nan 0.000 0.457 30 F N 2.342 122.130 119.950 -0.270 0.000 2.113 30 F HA -0.080 4.440 4.527 -0.012 0.000 0.297 30 F C 1.846 177.634 175.800 -0.020 0.000 1.103 30 F CA 1.312 59.251 58.000 -0.101 0.000 1.248 30 F CB -0.169 38.810 39.000 -0.035 0.000 0.999 30 F HN -0.106 nan 8.300 nan 0.000 0.475 31 E N -0.542 119.477 120.200 -0.300 0.000 2.038 31 E HA -0.265 4.079 4.350 -0.011 0.000 0.195 31 E C 2.108 178.684 176.600 -0.040 0.000 1.000 31 E CA 1.949 58.204 56.400 -0.241 0.000 0.803 31 E CB -0.671 29.008 29.700 -0.034 0.000 0.750 31 E HN 0.726 nan 8.360 nan 0.000 0.448 32 Y N -0.039 120.260 120.300 -0.002 0.000 2.516 32 Y HA 0.097 4.639 4.550 -0.012 0.000 0.291 32 Y C 1.956 177.863 175.900 0.012 0.000 1.131 32 Y CA 0.834 58.942 58.100 0.014 0.000 1.281 32 Y CB -0.904 37.570 38.460 0.024 0.000 1.013 32 Y HN -0.186 nan 8.280 nan 0.000 0.554 33 T N 0.802 115.506 114.554 0.250 0.000 2.937 33 T HA -0.068 4.276 4.350 -0.011 0.000 0.260 33 T C 1.457 176.255 174.700 0.163 0.000 1.051 33 T CA 1.260 63.500 62.100 0.233 0.000 1.141 33 T CB -0.594 68.363 68.868 0.149 0.000 0.879 33 T HN 0.464 nan 8.240 nan 0.000 0.459 34 F N 2.221 122.116 119.950 -0.092 0.000 2.146 34 F HA -0.072 4.448 4.527 -0.011 0.000 0.298 34 F C 2.398 178.334 175.800 0.226 0.000 1.096 34 F CA 1.534 59.528 58.000 -0.010 0.000 1.275 34 F CB -0.034 38.747 39.000 -0.365 0.000 1.008 34 F HN 0.049 nan 8.300 nan 0.000 0.480 35 E N 0.984 121.245 120.200 0.102 0.000 2.058 35 E HA -0.234 4.109 4.350 -0.011 0.000 0.194 35 E C 2.127 178.579 176.600 -0.246 0.000 0.997 35 E CA 1.809 58.226 56.400 0.029 0.000 0.801 35 E CB -0.661 29.099 29.700 0.101 0.000 0.746 35 E HN 0.398 nan 8.360 nan 0.000 0.450 36 A N -0.363 122.399 122.820 -0.098 0.000 1.933 36 A HA -0.111 4.202 4.320 -0.011 0.000 0.218 36 A C 2.195 179.686 177.584 -0.155 0.000 1.175 36 A CA 1.409 53.368 52.037 -0.130 0.000 0.628 36 A CB -0.911 18.085 19.000 -0.007 0.000 0.814 36 A HN 0.475 nan 8.150 nan 0.000 0.444 37 F N 0.668 120.483 119.950 -0.224 0.000 2.084 37 F HA -0.167 4.354 4.527 -0.011 0.000 0.296 37 F C 2.385 178.043 175.800 -0.237 0.000 1.111 37 F CA 1.923 59.809 58.000 -0.190 0.000 1.224 37 F CB -0.532 38.400 39.000 -0.114 0.000 0.991 37 F HN 0.621 nan 8.300 nan 0.000 0.471 38 W N 1.335 122.248 121.300 -0.646 0.000 2.402 38 W HA -0.072 4.581 4.660 -0.012 0.000 0.286 38 W C 1.515 177.790 176.519 -0.407 0.000 1.221 38 W CA 0.683 57.648 57.345 -0.633 0.000 1.257 38 W CB -0.995 28.094 29.460 -0.618 0.000 1.120 38 W HN -0.024 nan 8.180 nan 0.000 0.551 39 K N 1.402 121.186 120.400 -1.027 0.000 2.057 39 K HA -0.101 4.213 4.320 -0.011 0.000 0.207 39 K C 2.498 178.821 176.600 -0.460 0.000 1.049 39 K CA 1.900 57.650 56.287 -0.896 0.000 0.931 39 K CB -0.928 31.080 32.500 -0.820 0.000 0.714 39 K HN 0.261 nan 8.250 nan 0.000 0.440 40 A N 1.072 123.661 122.820 -0.385 0.000 1.898 40 A HA -0.141 4.173 4.320 -0.011 0.000 0.216 40 A C 2.195 179.650 177.584 -0.214 0.000 1.181 40 A CA 1.055 52.940 52.037 -0.253 0.000 0.620 40 A CB -0.472 18.395 19.000 -0.222 0.000 0.819 40 A HN 0.166 nan 8.150 nan 0.000 0.442 41 L N -0.175 120.850 121.223 -0.332 0.000 2.017 41 L HA -0.203 4.130 4.340 -0.011 0.000 0.208 41 L C 2.634 179.478 176.870 -0.043 0.000 1.073 41 L CA 2.481 57.185 54.840 -0.227 0.000 0.745 41 L CB -0.800 41.037 42.059 -0.370 0.000 0.894 41 L HN 0.629 nan 8.230 nan 0.000 0.432 42 Q N -1.047 118.710 119.800 -0.071 0.000 2.061 42 Q HA -0.258 4.076 4.340 -0.011 0.000 0.204 42 Q C 2.112 178.092 176.000 -0.034 0.000 0.984 42 Q CA 2.117 57.912 55.803 -0.014 0.000 0.846 42 Q CB -0.178 28.534 28.738 -0.044 0.000 0.902 42 Q HN 0.587 nan 8.270 nan 0.000 0.421 43 A N -0.008 122.766 122.820 -0.077 0.000 1.877 43 A HA -0.232 4.082 4.320 -0.011 0.000 0.216 43 A C 1.922 179.501 177.584 -0.008 0.000 1.186 43 A CA 1.541 53.545 52.037 -0.056 0.000 0.620 43 A CB -1.182 17.774 19.000 -0.074 0.000 0.822 43 A HN 0.705 nan 8.150 nan 0.000 0.443 44 Y N 0.461 120.704 120.300 -0.095 0.000 2.224 44 Y HA -0.156 4.388 4.550 -0.011 0.000 0.289 44 Y C 1.913 177.783 175.900 -0.050 0.000 1.146 44 Y CA 1.855 59.913 58.100 -0.070 0.000 1.182 44 Y CB -0.221 38.192 38.460 -0.078 0.000 0.983 44 Y HN 0.220 nan 8.280 nan 0.000 0.524 45 L N -0.219 120.998 121.223 -0.009 0.000 2.093 45 L HA -0.167 4.167 4.340 -0.011 0.000 0.208 45 L C 2.714 179.509 176.870 -0.125 0.000 1.085 45 L CA 1.585 56.379 54.840 -0.077 0.000 0.755 45 L CB -0.532 41.550 42.059 0.037 0.000 0.904 45 L HN 0.149 nan 8.230 nan 0.000 0.435 46 R N 0.659 121.108 120.500 -0.086 0.000 2.070 46 R HA -0.195 4.139 4.340 -0.011 0.000 0.233 46 R C 2.083 178.317 176.300 -0.111 0.000 1.137 46 R CA 1.859 57.913 56.100 -0.077 0.000 0.945 46 R CB -0.050 30.217 30.300 -0.055 0.000 0.845 46 R HN 0.343 nan 8.270 nan 0.000 0.430 47 E N -0.415 119.699 120.200 -0.142 0.000 2.112 47 E HA -0.071 4.272 4.350 -0.011 0.000 0.190 47 E C 1.593 178.067 176.600 -0.209 0.000 0.979 47 E CA 0.902 57.214 56.400 -0.148 0.000 0.814 47 E CB 0.310 29.939 29.700 -0.119 0.000 0.762 47 E HN 0.232 nan 8.360 nan 0.000 0.460 48 K N 0.017 120.194 120.400 -0.372 0.000 2.354 48 K HA 0.100 4.413 4.320 -0.011 0.000 0.194 48 K C 0.688 177.105 176.600 -0.305 0.000 1.038 48 K CA 0.426 56.462 56.287 -0.418 0.000 1.052 48 K CB 0.889 32.902 32.500 -0.812 0.000 0.861 48 K HN 0.002 nan 8.250 nan 0.000 0.535 49 E N -0.165 119.885 120.200 -0.250 0.000 2.715 49 E HA 0.098 4.442 4.350 -0.011 0.000 0.224 49 E C 0.465 177.013 176.600 -0.086 0.000 0.962 49 E CA 0.017 56.336 56.400 -0.137 0.000 1.145 49 E CB 1.105 30.744 29.700 -0.102 0.000 1.083 49 E HN 0.335 nan 8.360 nan 0.000 0.506 50 G N 2.111 110.856 108.800 -0.091 0.000 2.283 50 G HA2 -0.291 3.662 3.960 -0.011 0.000 0.280 50 G HA3 -0.291 3.662 3.960 -0.011 0.000 0.280 50 G C 0.138 175.014 174.900 -0.041 0.000 1.029 50 G CA 0.624 45.689 45.100 -0.059 0.000 0.840 50 G HN 0.210 nan 8.290 nan 0.000 0.505 51 L N -0.112 121.086 121.223 -0.042 0.000 2.316 51 L HA 0.443 4.776 4.340 -0.011 0.000 0.280 51 L C 0.132 176.996 176.870 -0.009 0.000 1.006 51 L CA -0.625 54.204 54.840 -0.018 0.000 0.836 51 L CB 1.594 43.648 42.059 -0.007 0.000 1.221 51 L HN 0.118 nan 8.230 nan 0.000 0.418 52 E N 2.743 122.942 120.200 -0.002 0.000 2.001 52 E HA 0.336 4.680 4.350 -0.011 0.000 0.279 52 E C 0.211 176.828 176.600 0.027 0.000 1.045 52 E CA -0.367 56.038 56.400 0.008 0.000 0.833 52 E CB 1.440 31.143 29.700 0.004 0.000 1.077 52 E HN 0.709 nan 8.360 nan 0.000 0.397 53 G N 1.279 110.108 108.800 0.049 0.000 2.389 53 G HA2 0.454 4.408 3.960 -0.011 0.000 0.317 53 G HA3 0.454 4.408 3.960 -0.011 0.000 0.317 53 G C 0.213 175.177 174.900 0.108 0.000 1.137 53 G CA -0.440 44.702 45.100 0.071 0.000 0.870 53 G HN 0.522 nan 8.290 nan 0.000 0.496 54 A N 0.428 123.305 122.820 0.095 0.000 2.508 54 A HA 0.613 4.926 4.320 -0.011 0.000 0.250 54 A C 0.925 178.573 177.584 0.107 0.000 1.208 54 A CA 0.699 52.808 52.037 0.121 0.000 0.960 54 A CB 0.059 19.100 19.000 0.068 0.000 1.099 54 A HN 1.448 nan 8.150 nan 0.000 0.542 55 S N -2.020 113.681 115.700 0.002 0.000 2.588 55 S HA 0.628 5.091 4.470 -0.011 0.000 0.275 55 S C -2.729 171.554 174.600 -0.527 0.000 1.130 55 S CA -1.102 56.951 58.200 -0.246 0.000 0.855 55 S CB 1.699 64.804 63.200 -0.159 0.000 1.116 55 S HN -0.133 nan 8.310 nan 0.000 0.472 56 P HA -0.030 nan 4.420 nan 0.000 0.215 56 P C 1.019 178.148 177.300 -0.284 0.000 1.153 56 P CA 1.339 63.846 63.100 -0.988 0.000 0.853 56 P CB 0.066 31.194 31.700 -0.953 0.000 0.788 57 K N -0.956 119.325 120.400 -0.199 0.000 2.155 57 K HA 0.012 4.326 4.320 -0.011 0.000 0.203 57 K C 2.325 178.900 176.600 -0.042 0.000 1.052 57 K CA 1.331 57.574 56.287 -0.073 0.000 0.948 57 K CB -0.876 31.585 32.500 -0.066 0.000 0.728 57 K HN 0.154 nan 8.250 nan 0.000 0.448 58 G N 1.007 109.769 108.800 -0.063 0.000 2.402 58 G HA2 -0.192 3.761 3.960 -0.011 0.000 0.216 58 G HA3 -0.192 3.761 3.960 -0.011 0.000 0.216 58 G C 1.549 176.458 174.900 0.015 0.000 1.162 58 G CA 0.475 45.564 45.100 -0.018 0.000 0.777 58 G HN 0.071 nan 8.290 nan 0.000 0.539 59 V N 0.966 120.895 119.914 0.026 0.000 2.427 59 V HA -0.093 4.021 4.120 -0.011 0.000 0.248 59 V C 2.755 178.892 176.094 0.072 0.000 1.051 59 V CA 1.281 63.630 62.300 0.082 0.000 1.048 59 V CB -0.271 31.669 31.823 0.195 0.000 0.666 59 V HN 0.384 nan 8.190 nan 0.000 0.456 60 I N -0.488 120.123 120.570 0.069 0.000 2.202 60 I HA -0.223 3.940 4.170 -0.011 0.000 0.242 60 I C 2.739 178.899 176.117 0.072 0.000 1.091 60 I CA 1.500 62.858 61.300 0.095 0.000 1.368 60 I CB -0.402 37.672 38.000 0.122 0.000 1.058 60 I HN 0.198 nan 8.210 nan 0.000 0.410 61 R N 0.608 121.137 120.500 0.049 0.000 2.083 61 R HA -0.157 4.176 4.340 -0.011 0.000 0.237 61 R C 2.332 178.658 176.300 0.044 0.000 1.137 61 R CA 1.353 57.477 56.100 0.041 0.000 0.951 61 R CB -0.495 29.821 30.300 0.026 0.000 0.851 61 R HN 0.338 nan 8.270 nan 0.000 0.434 62 L N 0.120 121.370 121.223 0.044 0.000 2.083 62 L HA -0.178 4.155 4.340 -0.011 0.000 0.209 62 L C 2.663 179.567 176.870 0.057 0.000 1.083 62 L CA 1.236 56.103 54.840 0.045 0.000 0.752 62 L CB -0.568 41.517 42.059 0.044 0.000 0.899 62 L HN 0.281 nan 8.230 nan 0.000 0.433 63 A N -0.127 122.734 122.820 0.069 0.000 1.969 63 A HA -0.225 4.088 4.320 -0.011 0.000 0.218 63 A C 2.427 180.056 177.584 0.075 0.000 1.169 63 A CA 1.587 53.672 52.037 0.081 0.000 0.635 63 A CB -0.505 18.542 19.000 0.079 0.000 0.810 63 A HN 0.355 nan 8.150 nan 0.000 0.445 64 R N -0.103 120.438 120.500 0.068 0.000 2.062 64 R HA -0.108 4.226 4.340 -0.011 0.000 0.231 64 R C 1.464 177.795 176.300 0.050 0.000 1.136 64 R CA 1.474 57.610 56.100 0.060 0.000 0.948 64 R CB -0.235 30.098 30.300 0.055 0.000 0.845 64 R HN 0.419 nan 8.270 nan 0.000 0.430 65 E N 0.167 120.394 120.200 0.045 0.000 2.510 65 E HA -0.101 4.243 4.350 -0.011 0.000 0.202 65 E C 1.297 177.920 176.600 0.039 0.000 1.072 65 E CA 0.559 56.981 56.400 0.037 0.000 0.883 65 E CB 0.337 30.055 29.700 0.031 0.000 0.818 65 E HN 0.210 nan 8.360 nan 0.000 0.548 66 V N -0.592 119.352 119.914 0.051 0.000 3.528 66 V HA 0.166 4.279 4.120 -0.011 0.000 0.294 66 V C 1.277 177.409 176.094 0.062 0.000 1.404 66 V CA 0.841 63.175 62.300 0.056 0.000 1.065 66 V CB 0.617 32.483 31.823 0.071 0.000 0.904 66 V HN 0.394 nan 8.190 nan 0.000 0.435 67 G N 0.102 108.937 108.800 0.058 0.000 2.175 67 G HA2 -0.262 3.692 3.960 -0.011 0.000 0.244 67 G HA3 -0.262 3.692 3.960 -0.011 0.000 0.244 67 G C 0.823 175.759 174.900 0.059 0.000 0.982 67 G CA 0.540 45.672 45.100 0.055 0.000 0.641 67 G HN 0.416 nan 8.290 nan 0.000 0.527 68 L N -0.943 120.322 121.223 0.070 0.000 2.156 68 L HA 0.225 4.558 4.340 -0.011 0.000 0.208 68 L C 0.681 177.589 176.870 0.063 0.000 1.095 68 L CA 0.831 55.706 54.840 0.059 0.000 0.770 68 L CB -0.089 42.004 42.059 0.057 0.000 0.914 68 L HN 0.199 nan 8.230 nan 0.000 0.439 69 L N -0.500 120.767 121.223 0.072 0.000 2.356 69 L HA 0.362 4.696 4.340 -0.011 0.000 0.277 69 L C 0.142 177.051 176.870 0.064 0.000 0.996 69 L CA -0.266 54.622 54.840 0.080 0.000 0.822 69 L CB 1.657 43.776 42.059 0.100 0.000 1.256 69 L HN -0.043 nan 8.230 nan 0.000 0.413 70 R N 1.248 121.783 120.500 0.058 0.000 2.774 70 R HA 0.084 4.417 4.340 -0.011 0.000 0.269 70 R C 0.199 176.529 176.300 0.049 0.000 1.068 70 R CA -0.570 55.558 56.100 0.047 0.000 1.180 70 R CB 0.540 30.865 30.300 0.041 0.000 1.077 70 R HN 0.544 nan 8.270 nan 0.000 0.513 71 D N 1.300 121.724 120.400 0.040 0.000 2.182 71 D HA -0.149 4.485 4.640 -0.011 0.000 0.201 71 D C 1.349 177.673 176.300 0.040 0.000 0.986 71 D CA 1.484 55.507 54.000 0.038 0.000 0.847 71 D CB 0.184 41.002 40.800 0.030 0.000 0.942 71 D HN 0.483 nan 8.370 nan 0.000 0.467 72 E N 0.563 120.786 120.200 0.039 0.000 2.047 72 E HA -0.116 4.227 4.350 -0.011 0.000 0.191 72 E C 1.958 178.589 176.600 0.052 0.000 0.987 72 E CA 0.862 57.286 56.400 0.039 0.000 0.799 72 E CB -0.214 29.506 29.700 0.033 0.000 0.752 72 E HN 0.388 nan 8.360 nan 0.000 0.449 73 E N 0.703 120.938 120.200 0.059 0.000 2.085 73 E HA -0.208 4.136 4.350 -0.011 0.000 0.194 73 E C 2.066 178.720 176.600 0.090 0.000 0.994 73 E CA 1.089 57.535 56.400 0.077 0.000 0.801 73 E CB -0.244 29.506 29.700 0.084 0.000 0.743 73 E HN 0.283 nan 8.360 nan 0.000 0.453 74 A N 1.426 124.295 122.820 0.083 0.000 1.902 74 A HA -0.204 4.109 4.320 -0.011 0.000 0.217 74 A C 2.114 179.741 177.584 0.072 0.000 1.181 74 A CA 1.417 53.506 52.037 0.086 0.000 0.623 74 A CB -0.413 18.629 19.000 0.070 0.000 0.818 74 A HN 0.061 nan 8.150 nan 0.000 0.443 75 R N -0.828 119.707 120.500 0.058 0.000 2.092 75 R HA 0.009 4.342 4.340 -0.011 0.000 0.231 75 R C 2.091 178.426 176.300 0.058 0.000 1.119 75 R CA 1.093 57.222 56.100 0.048 0.000 0.970 75 R CB -0.297 30.026 30.300 0.039 0.000 0.864 75 R HN 0.577 nan 8.270 nan 0.000 0.440 76 L N -0.067 121.202 121.223 0.077 0.000 2.027 76 L HA -0.135 4.198 4.340 -0.011 0.000 0.206 76 L C 2.439 179.355 176.870 0.077 0.000 1.074 76 L CA 1.432 56.341 54.840 0.114 0.000 0.745 76 L CB -0.501 41.639 42.059 0.135 0.000 0.898 76 L HN 0.274 nan 8.230 nan 0.000 0.433 77 A N 0.037 122.903 122.820 0.076 0.000 1.917 77 A HA -0.247 4.066 4.320 -0.011 0.000 0.219 77 A C 2.139 179.738 177.584 0.024 0.000 1.182 77 A CA 1.736 53.823 52.037 0.083 0.000 0.633 77 A CB -0.812 18.312 19.000 0.208 0.000 0.819 77 A HN 0.477 nan 8.150 nan 0.000 0.448 78 L N -0.598 120.643 121.223 0.030 0.000 2.141 78 L HA -0.023 4.310 4.340 -0.011 0.000 0.209 78 L C 1.988 178.825 176.870 -0.056 0.000 1.094 78 L CA 0.293 55.130 54.840 -0.006 0.000 0.763 78 L CB -1.022 41.043 42.059 0.011 0.000 0.908 78 L HN 0.493 nan 8.230 nan 0.000 0.437 82 D N 1.225 121.531 120.400 -0.158 0.000 2.144 82 D HA -0.126 4.508 4.640 -0.011 0.000 0.200 82 D C 1.453 177.727 176.300 -0.043 0.000 0.978 82 D CA 1.734 55.686 54.000 -0.079 0.000 0.833 82 D CB 0.037 40.812 40.800 -0.043 0.000 0.961 82 D HN 0.463 nan 8.370 nan 0.000 0.470 83 D N 0.539 120.928 120.400 -0.019 0.000 2.123 83 D HA -0.123 4.510 4.640 -0.011 0.000 0.200 83 D C 2.065 178.454 176.300 0.149 0.000 0.976 83 D CA 0.449 54.498 54.000 0.083 0.000 0.831 83 D CB -0.201 40.683 40.800 0.139 0.000 0.974 83 D HN 0.154 nan 8.370 nan 0.000 0.469 84 R N 1.056 121.605 120.500 0.082 0.000 2.249 84 R HA -0.040 4.293 4.340 -0.011 0.000 0.230 84 R C 1.220 177.520 176.300 -0.000 0.000 1.121 84 R CA 1.004 57.098 56.100 -0.011 0.000 0.997 84 R CB -0.209 29.877 30.300 -0.357 0.000 0.867 84 R HN -0.008 nan 8.270 nan 0.000 0.465 85 S N 0.197 115.886 115.700 -0.017 0.000 2.497 85 S HA 0.227 4.691 4.470 -0.011 0.000 0.221 85 S C 1.651 176.228 174.600 -0.039 0.000 1.037 85 S CA -0.206 57.978 58.200 -0.026 0.000 0.920 85 S CB 0.268 63.440 63.200 -0.047 0.000 0.800 85 S HN 0.235 nan 8.310 nan 0.000 0.505 86 L N 1.502 122.717 121.223 -0.013 0.000 2.478 86 L HA 0.028 4.361 4.340 -0.011 0.000 0.223 86 L C 1.509 178.407 176.870 0.047 0.000 1.140 86 L CA 0.761 55.588 54.840 -0.020 0.000 0.842 86 L CB -0.530 41.562 42.059 0.055 0.000 0.953 86 L HN 0.201 nan 8.230 nan 0.000 0.452 87 T N -0.662 113.937 114.554 0.075 0.000 3.320 87 T HA -0.042 4.302 4.350 -0.011 0.000 0.258 87 T C 1.716 176.468 174.700 0.087 0.000 1.176 87 T CA 0.228 62.397 62.100 0.115 0.000 1.037 87 T CB -0.048 68.910 68.868 0.149 0.000 0.958 87 T HN 0.054 nan 8.240 nan 0.000 0.545 88 V N 1.608 121.539 119.914 0.028 0.000 2.300 88 V HA -0.054 4.060 4.120 -0.011 0.000 0.233 88 V C 1.554 177.709 176.094 0.101 0.000 1.052 88 V CA 0.970 63.277 62.300 0.012 0.000 1.026 88 V CB -0.480 31.289 31.823 -0.090 0.000 0.661 88 V HN 0.673 nan 8.190 nan 0.000 0.470 89 H N -0.290 118.811 119.070 0.052 0.000 3.001 89 H HA 0.156 4.705 4.556 -0.011 0.000 0.248 89 H C 0.850 176.216 175.328 0.062 0.000 1.663 89 H CA 0.253 56.336 56.048 0.057 0.000 1.258 89 H CB -0.471 29.316 29.762 0.042 0.000 1.547 89 H HN 0.320 nan 8.280 nan 0.000 0.557 90 T N -0.305 114.403 114.554 0.258 0.000 3.072 90 T HA -0.201 4.143 4.350 -0.011 0.000 0.266 90 T C 0.933 175.712 174.700 0.132 0.000 1.127 90 T CA 0.350 62.558 62.100 0.180 0.000 1.107 90 T CB -0.375 68.586 68.868 0.155 0.000 0.910 90 T HN 0.532 nan 8.240 nan 0.000 0.513 91 Y N 3.178 123.502 120.300 0.039 0.000 2.497 91 Y HA 0.225 4.776 4.550 0.001 0.000 0.345 91 Y C 0.660 176.547 175.900 -0.022 0.000 1.204 91 Y CA -1.320 56.785 58.100 0.007 0.000 1.265 91 Y CB -1.186 37.278 38.460 0.007 0.000 1.121 91 Y HN 0.048 nan 8.280 nan 0.000 0.493 92 N N 0.823 119.415 118.700 -0.180 0.000 3.083 92 N HA 0.022 4.756 4.740 -0.011 0.000 0.260 92 N C 1.002 176.370 175.510 -0.236 0.000 1.163 92 N CA 0.084 52.990 53.050 -0.240 0.000 1.060 92 N CB 0.059 38.406 38.487 -0.232 0.000 1.345 92 N HN 0.161 nan 8.380 nan 0.000 0.515 93 E N 1.337 121.318 120.200 -0.364 0.000 2.257 93 E HA -0.246 4.098 4.350 -0.011 0.000 0.229 93 E C -0.870 175.639 176.600 -0.152 0.000 1.089 93 E CA 1.862 58.100 56.400 -0.270 0.000 0.947 93 E CB -1.359 28.169 29.700 -0.287 0.000 0.808 93 E HN 0.575 nan 8.360 nan 0.000 0.471 94 P HA -0.162 nan 4.420 nan 0.000 0.215 94 P C 1.820 179.082 177.300 -0.064 0.000 1.157 94 P CA 1.030 64.076 63.100 -0.089 0.000 0.874 94 P CB -0.136 31.511 31.700 -0.088 0.000 0.790 95 L N -0.424 120.761 121.223 -0.063 0.000 2.005 95 L HA -0.086 4.247 4.340 -0.011 0.000 0.207 95 L C 2.285 179.156 176.870 0.001 0.000 1.072 95 L CA 2.183 57.012 54.840 -0.019 0.000 0.744 95 L CB -1.626 40.437 42.059 0.006 0.000 0.895 95 L HN -0.122 nan 8.230 nan 0.000 0.433 96 A N -0.391 122.426 122.820 -0.005 0.000 1.917 96 A HA -0.274 4.039 4.320 -0.011 0.000 0.219 96 A C 2.434 180.036 177.584 0.030 0.000 1.182 96 A CA 2.149 54.200 52.037 0.023 0.000 0.633 96 A CB -0.638 18.366 19.000 0.006 0.000 0.819 96 A HN 0.524 nan 8.150 nan 0.000 0.448 97 R N -0.786 119.709 120.500 -0.007 0.000 2.096 97 R HA -0.040 4.294 4.340 -0.011 0.000 0.235 97 R C 2.438 178.758 176.300 0.034 0.000 1.127 97 R CA 1.141 57.249 56.100 0.014 0.000 0.968 97 R CB -0.413 29.868 30.300 -0.032 0.000 0.861 97 R HN 0.526 nan 8.270 nan 0.000 0.440 98 A N 1.023 123.839 122.820 -0.007 0.000 1.969 98 A HA -0.100 4.213 4.320 -0.011 0.000 0.218 98 A C 1.986 179.528 177.584 -0.070 0.000 1.169 98 A CA 1.004 53.020 52.037 -0.035 0.000 0.635 98 A CB -0.217 18.762 19.000 -0.035 0.000 0.810 98 A HN 0.081 nan 8.150 nan 0.000 0.445 99 I N -1.695 118.847 120.570 -0.046 0.000 2.233 99 I HA -0.125 4.038 4.170 -0.011 0.000 0.243 99 I C 2.284 178.291 176.117 -0.183 0.000 1.093 99 I CA 1.025 62.254 61.300 -0.118 0.000 1.380 99 I CB -1.460 36.509 38.000 -0.051 0.000 1.067 99 I HN 0.421 nan 8.210 nan 0.000 0.413 100 F N 2.218 122.058 119.950 -0.182 0.000 2.120 100 F HA -0.239 4.284 4.527 -0.007 0.000 0.300 100 F C 2.807 178.475 175.800 -0.220 0.000 1.095 100 F CA 1.773 59.662 58.000 -0.185 0.000 1.249 100 F CB -0.361 38.568 39.000 -0.118 0.000 0.995 100 F HN -0.066 nan 8.300 nan 0.000 0.480 101 R N 0.049 120.474 120.500 -0.125 0.000 2.152 101 R HA -0.124 4.209 4.340 -0.011 0.000 0.232 101 R C 2.115 178.194 176.300 -0.369 0.000 1.117 101 R CA 1.326 57.308 56.100 -0.197 0.000 0.981 101 R CB -0.123 30.123 30.300 -0.091 0.000 0.870 101 R HN 0.292 nan 8.270 nan 0.000 0.451 102 R N -0.268 119.937 120.500 -0.491 0.000 2.280 102 R HA 0.110 4.444 4.340 -0.011 0.000 0.195 102 R C 2.025 177.762 176.300 -0.938 0.000 0.935 102 R CA 0.050 55.698 56.100 -0.753 0.000 1.033 102 R CB 0.148 29.862 30.300 -0.976 0.000 0.964 102 R HN 0.218 nan 8.270 nan 0.000 0.489 103 L N 0.882 121.640 121.223 -0.776 0.000 2.079 103 L HA -0.145 4.189 4.340 -0.011 0.000 0.210 103 L C -0.763 175.767 176.870 -0.566 0.000 1.081 103 L CA 1.603 56.047 54.840 -0.661 0.000 0.752 103 L CB -1.354 40.285 42.059 -0.701 0.000 0.896 103 L HN 0.079 nan 8.230 nan 0.000 0.433 104 P HA -0.149 nan 4.420 nan 0.000 0.215 104 P C 0.983 178.193 177.300 -0.151 0.000 1.153 104 P CA 1.355 64.219 63.100 -0.392 0.000 0.853 104 P CB 0.027 31.629 31.700 -0.162 0.000 0.788 105 D N -2.000 118.272 120.400 -0.214 0.000 2.123 105 D HA -0.141 4.493 4.640 -0.011 0.000 0.200 105 D C 1.969 178.271 176.300 0.004 0.000 0.976 105 D CA 1.185 55.120 54.000 -0.109 0.000 0.831 105 D CB -0.730 39.967 40.800 -0.171 0.000 0.974 105 D HN 0.143 nan 8.370 nan 0.000 0.469 106 Y N 1.601 121.807 120.300 -0.157 0.000 2.097 106 Y HA -0.131 4.412 4.550 -0.012 0.000 0.282 106 Y C 2.601 178.442 175.900 -0.099 0.000 1.152 106 Y CA 0.399 58.426 58.100 -0.122 0.000 1.136 106 Y CB -1.297 37.066 38.460 -0.161 0.000 0.975 106 Y HN -0.089 nan 8.280 nan 0.000 0.498 107 A N 0.162 123.009 122.820 0.044 0.000 1.908 107 A HA -0.235 4.079 4.320 -0.011 0.000 0.218 107 A C 2.414 180.040 177.584 0.070 0.000 1.181 107 A CA 1.935 53.980 52.037 0.013 0.000 0.627 107 A CB -0.670 18.252 19.000 -0.129 0.000 0.818 107 A HN 0.410 nan 8.150 nan 0.000 0.445 108 R N -1.373 119.189 120.500 0.104 0.000 2.092 108 R HA -0.006 4.328 4.340 -0.011 0.000 0.231 108 R C 1.114 177.449 176.300 0.057 0.000 1.119 108 R CA 0.649 56.815 56.100 0.111 0.000 0.970 108 R CB -0.617 29.753 30.300 0.117 0.000 0.864 108 R HN 0.509 nan 8.270 nan 0.000 0.440 112 Q N 1.153 120.990 119.800 0.062 0.000 2.002 112 Q HA -0.081 4.252 4.340 -0.011 0.000 0.204 112 Q C 2.195 178.242 176.000 0.077 0.000 0.988 112 Q CA 2.090 57.928 55.803 0.060 0.000 0.843 112 Q CB -0.175 28.596 28.738 0.054 0.000 0.908 112 Q HN 0.141 nan 8.270 nan 0.000 0.420 113 V N 1.634 121.622 119.914 0.125 0.000 2.252 113 V HA -0.294 3.820 4.120 -0.011 0.000 0.249 113 V C 2.525 178.691 176.094 0.121 0.000 1.056 113 V CA 1.695 64.096 62.300 0.168 0.000 1.022 113 V CB -0.737 31.309 31.823 0.372 0.000 0.641 113 V HN 0.332 nan 8.190 nan 0.000 0.445 114 L N 0.463 121.803 121.223 0.194 0.000 2.127 114 L HA -0.127 4.206 4.340 -0.011 0.000 0.211 114 L C 2.547 179.426 176.870 0.016 0.000 1.089 114 L CA 1.598 56.496 54.840 0.097 0.000 0.757 114 L CB -1.049 41.100 42.059 0.151 0.000 0.899 114 L HN 0.513 nan 8.230 nan 0.000 0.434 115 G N -0.373 108.446 108.800 0.033 0.000 2.471 115 G HA2 -0.184 3.770 3.960 -0.011 0.000 0.219 115 G HA3 -0.184 3.770 3.960 -0.011 0.000 0.219 115 G C 1.725 176.616 174.900 -0.015 0.000 1.125 115 G CA 0.151 45.258 45.100 0.012 0.000 0.775 115 G HN 0.342 nan 8.290 nan 0.000 0.548 116 R N -0.456 120.022 120.500 -0.035 0.000 2.246 116 R HA 0.289 4.622 4.340 -0.011 0.000 0.199 116 R C 1.876 178.079 176.300 -0.162 0.000 0.984 116 R CA -0.063 55.999 56.100 -0.063 0.000 1.015 116 R CB -0.059 30.214 30.300 -0.045 0.000 0.930 116 R HN 0.307 nan 8.270 nan 0.000 0.475 117 L N -0.078 120.993 121.223 -0.253 0.000 2.610 117 L HA 0.054 4.387 4.340 -0.011 0.000 0.232 117 L C 1.853 178.601 176.870 -0.203 0.000 1.149 117 L CA 0.813 55.352 54.840 -0.502 0.000 0.872 117 L CB -0.092 41.648 42.059 -0.531 0.000 0.992 117 L HN 0.152 nan 8.230 nan 0.000 0.447 118 R N -0.780 119.669 120.500 -0.086 0.000 2.411 118 R HA 0.214 4.547 4.340 -0.011 0.000 0.176 118 R C 0.805 177.110 176.300 0.008 0.000 1.072 118 R CA -0.466 55.626 56.100 -0.014 0.000 1.132 118 R CB 0.329 30.623 30.300 -0.009 0.000 1.203 118 R HN 0.133 nan 8.270 nan 0.000 0.537 119 R N 0.000 120.500 120.500 0.001 0.000 2.786 119 R HA 0.000 4.333 4.340 -0.011 0.000 0.208 119 R CA 0.000 56.106 56.100 0.010 0.000 0.921 119 R CB 0.000 30.305 30.300 0.008 0.000 0.687 119 R HN 0.000 nan 8.270 nan 0.000 0.535