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 3cjq_1_E DATA FIRST_RESID 2 DATA SEQUENCE KKVVAVVKLQ LPAGKATPAP PVGPALGQHG ANIMEFVAAF NAATANMGDA DATA SEQUENCE IVPVEITIYA DRSFTFVTKT PPASYLIRXX XXXXXXXXXX XXXXXXXITW DATA SEQUENCE EQVLEIAKQK MPXXXXXXLE AAARMIAGSA RSMGVEVVGA 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.756 176.600 0.260 0.000 0.988 2 K CA 0.000 56.300 56.287 0.022 0.000 0.838 2 K CB 0.000 32.381 32.500 -0.198 0.000 1.064 3 K N 2.337 122.884 120.400 0.246 0.000 2.276 3 K HA 0.313 4.616 4.320 -0.027 0.000 0.285 3 K C -0.241 176.466 176.600 0.178 0.000 1.062 3 K CA -0.546 55.848 56.287 0.178 0.000 0.918 3 K CB 1.673 34.234 32.500 0.102 0.000 1.055 3 K HN 0.224 nan 8.250 nan 0.000 0.477 4 V N 4.372 124.310 119.914 0.040 0.000 2.432 4 V HA 0.049 4.153 4.120 -0.027 0.000 0.275 4 V C 1.277 177.302 176.094 -0.116 0.000 1.043 4 V CA -0.271 61.942 62.300 -0.145 0.000 0.925 4 V CB 1.357 33.068 31.823 -0.186 0.000 0.985 4 V HN 0.674 nan 8.190 nan 0.000 0.466 5 V N 1.898 121.708 119.914 -0.174 0.000 3.565 5 V HA 0.776 4.880 4.120 -0.027 0.000 0.260 5 V C 0.538 176.438 176.094 -0.322 0.000 1.231 5 V CA 0.774 62.968 62.300 -0.176 0.000 1.100 5 V CB 0.174 31.927 31.823 -0.116 0.000 0.807 5 V HN 0.997 nan 8.190 nan 0.000 0.454 6 A N -0.498 122.086 122.820 -0.392 0.000 2.599 6 A HA 0.730 5.034 4.320 -0.027 0.000 0.294 6 A C -1.347 176.060 177.584 -0.294 0.000 1.055 6 A CA 0.164 51.959 52.037 -0.403 0.000 0.683 6 A CB 1.922 20.459 19.000 -0.771 0.000 1.278 6 A HN 1.241 nan 8.150 nan 0.000 0.412 7 V N 2.224 122.018 119.914 -0.201 0.000 2.445 7 V HA 0.612 4.715 4.120 -0.027 0.000 0.283 7 V C -1.337 174.688 176.094 -0.114 0.000 1.014 7 V CA -0.344 61.867 62.300 -0.147 0.000 0.852 7 V CB 1.060 32.817 31.823 -0.110 0.000 1.021 7 V HN 0.967 nan 8.190 nan 0.000 0.435 8 V N 6.951 126.790 119.914 -0.126 0.000 2.407 8 V HA 0.467 4.571 4.120 -0.027 0.000 0.278 8 V C 0.285 176.322 176.094 -0.094 0.000 1.037 8 V CA -0.576 61.652 62.300 -0.119 0.000 0.900 8 V CB 1.692 33.411 31.823 -0.173 0.000 0.983 8 V HN 0.862 nan 8.190 nan 0.000 0.459 9 K N 5.617 125.977 120.400 -0.066 0.000 2.264 9 K HA 0.603 4.906 4.320 -0.027 0.000 0.277 9 K C -0.819 175.749 176.600 -0.054 0.000 1.067 9 K CA -0.089 56.174 56.287 -0.041 0.000 0.900 9 K CB 0.794 33.282 32.500 -0.021 0.000 1.124 9 K HN 0.531 nan 8.250 nan 0.000 0.469 10 L N 2.179 123.368 121.223 -0.057 0.000 2.313 10 L HA 0.455 4.778 4.340 -0.027 0.000 0.268 10 L C -0.197 176.657 176.870 -0.026 0.000 1.010 10 L CA -1.092 53.708 54.840 -0.067 0.000 0.814 10 L CB 1.715 43.696 42.059 -0.130 0.000 1.304 10 L HN 0.465 nan 8.230 nan 0.000 0.441 11 Q N 1.745 121.524 119.800 -0.034 0.000 2.321 11 Q HA 0.705 5.028 4.340 -0.027 0.000 0.270 11 Q C -1.526 174.449 176.000 -0.042 0.000 1.032 11 Q CA -0.432 55.362 55.803 -0.014 0.000 0.784 11 Q CB 2.916 31.653 28.738 -0.002 0.000 1.264 11 Q HN 0.420 nan 8.270 nan 0.000 0.448 12 L N 2.856 124.059 121.223 -0.033 0.000 2.371 12 L HA 0.636 4.960 4.340 -0.027 0.000 0.262 12 L C -2.498 174.402 176.870 0.051 0.000 1.006 12 L CA -2.444 52.359 54.840 -0.061 0.000 0.818 12 L CB 2.460 44.343 42.059 -0.293 0.000 1.354 12 L HN 0.394 nan 8.230 nan 0.000 0.415 13 P HA 0.174 nan 4.420 nan 0.000 0.280 13 P C -0.657 176.736 177.300 0.155 0.000 1.244 13 P CA -0.393 62.743 63.100 0.059 0.000 0.784 13 P CB 1.012 32.732 31.700 0.033 0.000 0.913 14 A N 3.651 126.546 122.820 0.125 0.000 2.608 14 A HA 0.261 4.564 4.320 -0.027 0.000 0.246 14 A C 1.645 179.281 177.584 0.087 0.000 0.998 14 A CA 1.005 53.091 52.037 0.081 0.000 0.796 14 A CB -1.562 17.422 19.000 -0.027 0.000 0.895 14 A HN 0.953 nan 8.150 nan 0.000 0.508 15 G N 2.028 110.875 108.800 0.080 0.000 2.180 15 G HA2 -0.304 3.639 3.960 -0.027 0.000 0.263 15 G HA3 -0.304 3.639 3.960 -0.027 0.000 0.263 15 G C 0.505 175.463 174.900 0.095 0.000 0.989 15 G CA 1.051 46.184 45.100 0.056 0.000 0.692 15 G HN 0.927 nan 8.290 nan 0.000 0.526 16 K N -0.037 120.453 120.400 0.149 0.000 2.646 16 K HA 0.560 4.863 4.320 -0.027 0.000 0.206 16 K C 1.004 177.628 176.600 0.041 0.000 1.069 16 K CA 0.244 56.577 56.287 0.077 0.000 1.067 16 K CB 0.902 33.431 32.500 0.049 0.000 0.807 16 K HN 0.493 nan 8.250 nan 0.000 0.482 17 A N 1.292 124.139 122.820 0.044 0.000 2.351 17 A HA 0.430 4.734 4.320 -0.027 0.000 0.257 17 A C 0.483 178.051 177.584 -0.026 0.000 1.087 17 A CA 0.033 52.028 52.037 -0.070 0.000 0.798 17 A CB 0.346 19.207 19.000 -0.232 0.000 1.033 17 A HN 0.286 nan 8.150 nan 0.000 0.488 18 T N -1.991 112.545 114.554 -0.029 0.000 2.841 18 T HA 0.675 5.009 4.350 -0.027 0.000 0.296 18 T C -2.597 172.096 174.700 -0.012 0.000 1.166 18 T CA -1.126 60.966 62.100 -0.013 0.000 1.007 18 T CB 1.735 70.594 68.868 -0.014 0.000 1.253 18 T HN 0.326 nan 8.240 nan 0.000 0.511 19 P HA 0.235 nan 4.420 nan 0.000 0.242 19 P C 0.501 177.786 177.300 -0.026 0.000 1.197 19 P CA 0.103 63.195 63.100 -0.013 0.000 0.765 19 P CB -0.371 31.327 31.700 -0.004 0.000 0.936 20 A N 1.069 123.873 122.820 -0.026 0.000 2.246 20 A HA 0.551 4.855 4.320 -0.027 0.000 0.291 20 A C -2.402 175.156 177.584 -0.044 0.000 1.103 20 A CA -1.845 50.173 52.037 -0.031 0.000 0.844 20 A CB -0.841 18.145 19.000 -0.024 0.000 1.136 20 A HN -0.027 nan 8.150 nan 0.000 0.500 21 P HA 0.132 nan 4.420 nan 0.000 0.268 21 P C -1.771 175.494 177.300 -0.057 0.000 1.205 21 P CA -0.595 62.472 63.100 -0.055 0.000 0.771 21 P CB 0.198 31.870 31.700 -0.047 0.000 0.858 22 P HA -0.008 nan 4.420 nan 0.000 0.228 22 P C 1.238 178.465 177.300 -0.121 0.000 1.166 22 P CA 0.552 63.597 63.100 -0.092 0.000 0.812 22 P CB 0.063 31.704 31.700 -0.097 0.000 0.857 23 V N 1.214 121.052 119.914 -0.127 0.000 2.252 23 V HA -0.222 3.881 4.120 -0.027 0.000 0.249 23 V C 2.755 178.762 176.094 -0.144 0.000 1.056 23 V CA 2.503 64.705 62.300 -0.164 0.000 1.022 23 V CB -1.792 29.984 31.823 -0.078 0.000 0.641 23 V HN 0.196 nan 8.190 nan 0.000 0.445 24 G N 1.172 109.916 108.800 -0.093 0.000 2.587 24 G HA2 -0.244 3.699 3.960 -0.027 0.000 0.217 24 G HA3 -0.244 3.699 3.960 -0.027 0.000 0.217 24 G C 0.111 174.957 174.900 -0.091 0.000 1.240 24 G CA 1.416 46.469 45.100 -0.078 0.000 0.794 24 G HN 0.571 nan 8.290 nan 0.000 0.580 25 P HA -0.020 nan 4.420 nan 0.000 0.217 25 P C 1.962 179.197 177.300 -0.109 0.000 1.150 25 P CA 2.004 65.049 63.100 -0.091 0.000 0.832 25 P CB -0.200 31.453 31.700 -0.077 0.000 0.787 26 A N -0.915 121.832 122.820 -0.121 0.000 1.969 26 A HA -0.082 4.221 4.320 -0.027 0.000 0.218 26 A C 2.127 179.645 177.584 -0.111 0.000 1.169 26 A CA 1.310 53.275 52.037 -0.119 0.000 0.635 26 A CB -1.196 17.711 19.000 -0.154 0.000 0.810 26 A HN 0.115 nan 8.150 nan 0.000 0.445 27 L N -1.296 119.823 121.223 -0.173 0.000 2.316 27 L HA 0.208 4.532 4.340 -0.027 0.000 0.207 27 L C 2.633 179.447 176.870 -0.094 0.000 1.070 27 L CA 1.383 56.117 54.840 -0.177 0.000 0.820 27 L CB -0.837 41.018 42.059 -0.341 0.000 0.992 27 L HN 0.335 nan 8.230 nan 0.000 0.466 28 G N -0.276 108.459 108.800 -0.107 0.000 2.432 28 G HA2 -0.281 3.663 3.960 -0.027 0.000 0.219 28 G HA3 -0.281 3.663 3.960 -0.027 0.000 0.219 28 G C 1.359 176.187 174.900 -0.119 0.000 1.135 28 G CA 0.799 45.848 45.100 -0.085 0.000 0.767 28 G HN 0.592 nan 8.290 nan 0.000 0.550 29 Q N -0.615 119.066 119.800 -0.197 0.000 2.364 29 Q HA -0.070 4.254 4.340 -0.027 0.000 0.207 29 Q C 1.202 176.869 176.000 -0.554 0.000 0.970 29 Q CA 1.383 56.970 55.803 -0.360 0.000 0.888 29 Q CB -0.341 28.130 28.738 -0.444 0.000 0.951 29 Q HN 0.629 nan 8.270 nan 0.000 0.469 30 H N -0.828 118.212 119.070 -0.050 0.000 2.542 30 H HA 0.341 4.888 4.556 -0.015 0.000 0.283 30 H C 0.961 176.288 175.328 -0.001 0.000 1.059 30 H CA 0.154 56.185 56.048 -0.029 0.000 1.162 30 H CB 1.176 30.914 29.762 -0.041 0.000 1.539 30 H HN 0.467 nan 8.280 nan 0.000 0.543 31 G N 0.699 109.524 108.800 0.042 0.000 2.257 31 G HA2 -0.370 3.573 3.960 -0.027 0.000 0.267 31 G HA3 -0.370 3.573 3.960 -0.027 0.000 0.267 31 G C 0.796 175.754 174.900 0.097 0.000 0.984 31 G CA 0.222 45.359 45.100 0.061 0.000 0.626 31 G HN 0.708 nan 8.290 nan 0.000 0.540 32 A N 0.061 122.949 122.820 0.114 0.000 2.520 32 A HA 0.432 4.736 4.320 -0.027 0.000 0.235 32 A C 0.776 178.437 177.584 0.129 0.000 1.065 32 A CA 0.668 52.807 52.037 0.171 0.000 0.764 32 A CB 0.168 19.221 19.000 0.087 0.000 1.002 32 A HN 0.828 nan 8.150 nan 0.000 0.502 33 N N 2.025 120.894 118.700 0.283 0.000 2.406 33 N HA 0.078 4.802 4.740 -0.027 0.000 0.269 33 N C 0.845 176.469 175.510 0.190 0.000 1.210 33 N CA 0.024 53.219 53.050 0.242 0.000 0.966 33 N CB -0.269 38.404 38.487 0.310 0.000 1.293 33 N HN 0.558 nan 8.380 nan 0.000 0.491 34 I N 2.598 123.202 120.570 0.057 0.000 2.118 34 I HA -0.323 3.831 4.170 -0.027 0.000 0.241 34 I C 2.099 178.275 176.117 0.099 0.000 1.070 34 I CA 1.187 62.496 61.300 0.015 0.000 1.327 34 I CB -0.095 37.899 38.000 -0.010 0.000 1.034 34 I HN 0.497 nan 8.210 nan 0.000 0.405 35 M N 0.067 119.727 119.600 0.100 0.000 2.374 35 M HA -0.141 4.322 4.480 -0.027 0.000 0.264 35 M C 2.004 178.386 176.300 0.136 0.000 1.067 35 M CA 1.561 56.918 55.300 0.095 0.000 1.103 35 M CB -0.481 32.161 32.600 0.071 0.000 1.402 35 M HN 0.073 nan 8.290 nan 0.000 0.444 36 E N -0.769 119.564 120.200 0.221 0.000 2.051 36 E HA -0.206 4.128 4.350 -0.027 0.000 0.192 36 E C 1.902 178.714 176.600 0.353 0.000 0.991 36 E CA 1.278 57.861 56.400 0.306 0.000 0.799 36 E CB -0.563 29.404 29.700 0.445 0.000 0.748 36 E HN 0.567 nan 8.360 nan 0.000 0.449 37 F N 1.201 121.266 119.950 0.193 0.000 2.075 37 F HA -0.214 4.299 4.527 -0.023 0.000 0.297 37 F C 2.293 178.048 175.800 -0.076 0.000 1.113 37 F CA 1.078 59.058 58.000 -0.033 0.000 1.218 37 F CB -0.575 38.170 39.000 -0.426 0.000 0.984 37 F HN -0.202 nan 8.300 nan 0.000 0.472 38 V N 0.906 120.767 119.914 -0.087 0.000 2.231 38 V HA -0.414 3.690 4.120 -0.027 0.000 0.250 38 V C 2.761 178.786 176.094 -0.114 0.000 1.058 38 V CA 2.354 64.579 62.300 -0.124 0.000 1.022 38 V CB -1.745 30.079 31.823 0.002 0.000 0.640 38 V HN 0.525 nan 8.190 nan 0.000 0.445 39 A N -0.564 122.238 122.820 -0.030 0.000 1.898 39 A HA -0.028 4.276 4.320 -0.027 0.000 0.216 39 A C 2.383 179.961 177.584 -0.010 0.000 1.181 39 A CA 2.005 54.041 52.037 -0.002 0.000 0.620 39 A CB -0.757 18.264 19.000 0.036 0.000 0.819 39 A HN 0.612 nan 8.150 nan 0.000 0.442 40 A N -1.296 121.526 122.820 0.004 0.000 1.898 40 A HA -0.013 4.291 4.320 -0.027 0.000 0.216 40 A C 2.066 179.663 177.584 0.021 0.000 1.181 40 A CA 1.543 53.642 52.037 0.104 0.000 0.620 40 A CB -0.649 18.558 19.000 0.345 0.000 0.819 40 A HN 0.682 nan 8.150 nan 0.000 0.442 41 F N 1.030 120.625 119.950 -0.591 0.000 2.163 41 F HA -0.092 4.421 4.527 -0.023 0.000 0.297 41 F C 1.844 177.477 175.800 -0.278 0.000 1.094 41 F CA 1.677 59.290 58.000 -0.644 0.000 1.290 41 F CB -0.129 38.083 39.000 -1.314 0.000 1.017 41 F HN 0.171 nan 8.300 nan 0.000 0.483 42 N N 0.679 119.337 118.700 -0.070 0.000 2.364 42 N HA -0.099 4.625 4.740 -0.027 0.000 0.183 42 N C 1.690 177.130 175.510 -0.117 0.000 1.022 42 N CA 1.191 54.208 53.050 -0.055 0.000 0.883 42 N CB -0.421 38.075 38.487 0.015 0.000 0.965 42 N HN 0.457 nan 8.380 nan 0.000 0.438 43 A N -0.126 122.634 122.820 -0.100 0.000 2.044 43 A HA 0.371 4.675 4.320 -0.027 0.000 0.213 43 A C 2.106 179.633 177.584 -0.096 0.000 1.169 43 A CA 0.904 52.899 52.037 -0.069 0.000 0.724 43 A CB -0.226 18.761 19.000 -0.021 0.000 0.840 43 A HN 0.220 nan 8.150 nan 0.000 0.463 44 A N -0.173 122.570 122.820 -0.129 0.000 2.119 44 A HA 0.070 4.374 4.320 -0.027 0.000 0.216 44 A C 1.978 179.440 177.584 -0.203 0.000 1.152 44 A CA 1.952 53.918 52.037 -0.118 0.000 0.708 44 A CB -0.631 18.356 19.000 -0.022 0.000 0.805 44 A HN 0.725 nan 8.150 nan 0.000 0.460 45 T N -4.920 109.433 114.554 -0.335 0.000 3.084 45 T HA 0.520 4.854 4.350 -0.027 0.000 0.270 45 T C 1.388 175.973 174.700 -0.191 0.000 1.008 45 T CA 0.740 62.639 62.100 -0.334 0.000 0.900 45 T CB 0.285 68.767 68.868 -0.643 0.000 1.084 45 T HN 0.371 nan 8.240 nan 0.000 0.538 46 A N 2.358 125.094 122.820 -0.140 0.000 2.070 46 A HA -0.030 4.273 4.320 -0.027 0.000 0.220 46 A C 2.121 179.675 177.584 -0.052 0.000 1.159 46 A CA 1.198 53.190 52.037 -0.076 0.000 0.656 46 A CB -0.597 18.370 19.000 -0.055 0.000 0.800 46 A HN 0.502 nan 8.150 nan 0.000 0.453 47 N N -0.979 117.687 118.700 -0.056 0.000 2.422 47 N HA 0.080 4.804 4.740 -0.027 0.000 0.181 47 N C 1.255 176.750 175.510 -0.026 0.000 1.080 47 N CA 0.700 53.730 53.050 -0.033 0.000 0.893 47 N CB -0.268 38.202 38.487 -0.028 0.000 0.973 47 N HN 0.499 nan 8.380 nan 0.000 0.456 48 M N -0.380 119.194 119.600 -0.043 0.000 2.619 48 M HA 0.102 4.565 4.480 -0.027 0.000 0.251 48 M C 1.388 177.685 176.300 -0.005 0.000 1.106 48 M CA 0.477 55.759 55.300 -0.029 0.000 1.086 48 M CB -0.049 32.516 32.600 -0.059 0.000 1.465 48 M HN 0.236 nan 8.290 nan 0.000 0.506 49 G N 0.564 109.362 108.800 -0.003 0.000 2.595 49 G HA2 -0.334 3.609 3.960 -0.027 0.000 0.297 49 G HA3 -0.334 3.609 3.960 -0.027 0.000 0.297 49 G C 0.515 175.427 174.900 0.021 0.000 1.181 49 G CA 0.376 45.486 45.100 0.018 0.000 0.963 49 G HN 0.427 nan 8.290 nan 0.000 0.541 50 D N 2.449 122.877 120.400 0.047 0.000 2.424 50 D HA 0.549 5.173 4.640 -0.027 0.000 0.220 50 D C 1.298 177.594 176.300 -0.007 0.000 1.150 50 D CA 0.878 54.908 54.000 0.051 0.000 0.831 50 D CB -0.205 40.653 40.800 0.096 0.000 0.981 50 D HN 0.802 nan 8.370 nan 0.000 0.500 51 A N 0.430 123.192 122.820 -0.097 0.000 2.425 51 A HA 0.314 4.617 4.320 -0.027 0.000 0.242 51 A C 0.458 177.830 177.584 -0.352 0.000 1.077 51 A CA -0.119 51.678 52.037 -0.400 0.000 0.781 51 A CB 0.317 19.141 19.000 -0.293 0.000 1.020 51 A HN 0.276 nan 8.150 nan 0.000 0.494 52 I N 1.410 121.639 120.570 -0.568 0.000 2.416 52 I HA 0.238 4.391 4.170 -0.027 0.000 0.288 52 I C -0.603 175.433 176.117 -0.135 0.000 1.051 52 I CA -0.030 61.116 61.300 -0.256 0.000 1.375 52 I CB 1.134 39.004 38.000 -0.217 0.000 1.407 52 I HN 0.251 nan 8.210 nan 0.000 0.516 53 V N 8.201 128.129 119.914 0.022 0.000 2.376 53 V HA 0.317 4.421 4.120 -0.027 0.000 0.287 53 V C -2.324 173.862 176.094 0.153 0.000 1.015 53 V CA -1.929 60.439 62.300 0.112 0.000 0.834 53 V CB 1.189 33.155 31.823 0.239 0.000 1.001 53 V HN 0.556 nan 8.190 nan 0.000 0.428 54 P HA 0.282 nan 4.420 nan 0.000 0.276 54 P C -0.690 176.719 177.300 0.181 0.000 1.230 54 P CA 0.052 63.215 63.100 0.105 0.000 0.776 54 P CB 1.559 33.301 31.700 0.070 0.000 0.888 55 V N 2.525 122.549 119.914 0.183 0.000 2.709 55 V HA 0.415 4.519 4.120 -0.027 0.000 0.308 55 V C -0.994 175.205 176.094 0.175 0.000 1.062 55 V CA -0.830 61.640 62.300 0.283 0.000 0.901 55 V CB 1.895 33.988 31.823 0.451 0.000 1.003 55 V HN 0.524 nan 8.190 nan 0.000 0.425 56 E N 5.356 125.680 120.200 0.207 0.000 2.145 56 E HA 0.509 4.842 4.350 -0.027 0.000 0.262 56 E C -1.500 175.186 176.600 0.144 0.000 0.883 56 E CA -0.714 55.755 56.400 0.115 0.000 0.748 56 E CB 1.365 31.115 29.700 0.085 0.000 1.140 56 E HN 0.686 nan 8.360 nan 0.000 0.417 57 I N 3.680 124.262 120.570 0.019 0.000 2.312 57 I HA 0.164 4.317 4.170 -0.027 0.000 0.290 57 I C 0.065 176.162 176.117 -0.033 0.000 1.008 57 I CA -0.210 61.097 61.300 0.013 0.000 1.226 57 I CB 1.811 39.614 38.000 -0.328 0.000 1.371 57 I HN 0.319 nan 8.210 nan 0.000 0.468 58 T N 7.370 121.946 114.554 0.037 0.000 2.743 58 T HA 0.622 4.955 4.350 -0.027 0.000 0.293 58 T C 0.070 174.641 174.700 -0.215 0.000 0.945 58 T CA -0.174 61.845 62.100 -0.135 0.000 1.030 58 T CB 0.281 69.073 68.868 -0.128 0.000 0.912 58 T HN 0.257 nan 8.240 nan 0.000 0.483 59 I N 3.166 123.531 120.570 -0.341 0.000 2.474 59 I HA 0.468 4.622 4.170 -0.027 0.000 0.294 59 I C -0.744 175.163 176.117 -0.350 0.000 1.005 59 I CA -1.075 60.108 61.300 -0.195 0.000 1.113 59 I CB 1.504 39.426 38.000 -0.130 0.000 1.289 59 I HN 0.544 nan 8.210 nan 0.000 0.436 60 Y N 2.381 122.715 120.300 0.057 0.000 2.596 60 Y HA 0.479 5.014 4.550 -0.026 0.000 0.326 60 Y C 1.264 177.186 175.900 0.036 0.000 1.167 60 Y CA -0.539 57.581 58.100 0.033 0.000 1.246 60 Y CB 1.301 39.784 38.460 0.037 0.000 1.347 60 Y HN 0.599 nan 8.280 nan 0.000 0.515 61 A N 0.059 123.004 122.820 0.208 0.000 2.067 61 A HA -0.128 4.175 4.320 -0.027 0.000 0.219 61 A C 1.196 178.850 177.584 0.117 0.000 1.158 61 A CA 1.710 53.821 52.037 0.124 0.000 0.661 61 A CB -0.670 18.390 19.000 0.098 0.000 0.801 61 A HN 0.771 nan 8.150 nan 0.000 0.452 62 D N -2.208 118.270 120.400 0.131 0.000 2.388 62 D HA 0.156 4.780 4.640 -0.027 0.000 0.221 62 D C 0.737 177.105 176.300 0.113 0.000 1.133 62 D CA -0.175 53.882 54.000 0.095 0.000 0.831 62 D CB -0.227 40.610 40.800 0.062 0.000 0.962 62 D HN 0.431 nan 8.370 nan 0.000 0.502 63 R N -0.945 119.646 120.500 0.152 0.000 3.426 63 R HA -0.152 4.172 4.340 -0.027 0.000 0.478 63 R C 0.323 176.766 176.300 0.239 0.000 0.673 63 R CA 1.075 57.280 56.100 0.176 0.000 1.455 63 R CB -2.344 28.038 30.300 0.136 0.000 2.122 63 R HN 0.404 nan 8.270 nan 0.000 0.418 64 S N 0.950 116.777 115.700 0.211 0.000 2.579 64 S HA 0.483 4.937 4.470 -0.027 0.000 0.275 64 S C 0.139 174.984 174.600 0.409 0.000 1.345 64 S CA -0.102 58.211 58.200 0.188 0.000 1.031 64 S CB 0.655 63.880 63.200 0.042 0.000 0.892 64 S HN 0.351 nan 8.310 nan 0.000 0.529 65 F N -1.675 118.446 119.950 0.286 0.000 2.726 65 F HA 0.908 5.421 4.527 -0.024 0.000 0.324 65 F C -0.605 175.401 175.800 0.344 0.000 1.140 65 F CA -0.934 57.252 58.000 0.310 0.000 0.964 65 F CB 1.437 40.538 39.000 0.167 0.000 1.399 65 F HN 0.598 nan 8.300 nan 0.000 0.491 66 T N 1.294 116.208 114.554 0.600 0.000 3.159 66 T HA 0.553 4.887 4.350 -0.027 0.000 0.343 66 T C -2.023 173.015 174.700 0.564 0.000 1.364 66 T CA -0.565 61.795 62.100 0.433 0.000 1.102 66 T CB 1.324 70.387 68.868 0.325 0.000 1.263 66 T HN 0.844 nan 8.240 nan 0.000 0.477 67 F N 1.897 122.075 119.950 0.381 0.000 2.565 67 F HA 0.912 5.424 4.527 -0.026 0.000 0.313 67 F C -1.642 174.309 175.800 0.253 0.000 1.091 67 F CA -1.034 57.181 58.000 0.358 0.000 0.915 67 F CB 1.167 40.523 39.000 0.593 0.000 1.208 67 F HN 0.293 nan 8.300 nan 0.000 0.453 68 V N 2.528 122.587 119.914 0.241 0.000 2.540 68 V HA 0.555 4.659 4.120 -0.027 0.000 0.302 68 V C -0.181 176.070 176.094 0.262 0.000 1.035 68 V CA -0.491 61.876 62.300 0.111 0.000 0.873 68 V CB 1.943 33.813 31.823 0.078 0.000 0.992 68 V HN 1.028 nan 8.190 nan 0.000 0.428 69 T N 1.865 116.549 114.554 0.217 0.000 2.875 69 T HA 0.617 4.950 4.350 -0.027 0.000 0.284 69 T C -0.430 174.344 174.700 0.123 0.000 0.995 69 T CA -0.723 61.515 62.100 0.229 0.000 1.060 69 T CB 1.577 70.580 68.868 0.225 0.000 0.967 69 T HN 0.537 nan 8.240 nan 0.000 0.476 70 K N 1.393 121.865 120.400 0.120 0.000 2.106 70 K HA 0.485 4.789 4.320 -0.027 0.000 0.246 70 K C 0.330 176.963 176.600 0.055 0.000 0.987 70 K CA -0.758 55.574 56.287 0.075 0.000 0.904 70 K CB 0.817 33.360 32.500 0.072 0.000 1.071 70 K HN 0.884 nan 8.250 nan 0.000 0.453 71 T N 1.261 115.839 114.554 0.041 0.000 2.928 71 T HA 0.133 4.467 4.350 -0.027 0.000 0.305 71 T C -2.347 172.375 174.700 0.036 0.000 1.035 71 T CA -1.414 60.707 62.100 0.034 0.000 1.145 71 T CB 0.332 69.219 68.868 0.032 0.000 0.963 71 T HN 0.297 nan 8.240 nan 0.000 0.545 72 P HA 0.164 nan 4.420 nan 0.000 0.266 72 P C -2.266 175.071 177.300 0.062 0.000 1.193 72 P CA -1.002 62.111 63.100 0.021 0.000 0.770 72 P CB -0.394 31.311 31.700 0.008 0.000 0.836 73 P HA 0.095 nan 4.420 nan 0.000 0.279 73 P C 0.472 177.829 177.300 0.094 0.000 1.239 73 P CA -0.141 63.001 63.100 0.069 0.000 0.789 73 P CB 0.818 32.552 31.700 0.058 0.000 0.933 74 A N 3.849 126.707 122.820 0.063 0.000 1.827 74 A HA -0.380 3.923 4.320 -0.027 0.000 0.262 74 A C 2.363 179.986 177.584 0.064 0.000 2.408 74 A CA 4.005 56.072 52.037 0.050 0.000 0.827 74 A CB -2.285 16.732 19.000 0.028 0.000 0.840 74 A HN 0.744 nan 8.150 nan 0.000 0.513 75 S N -1.060 114.682 115.700 0.069 0.000 2.414 75 S HA -0.386 4.067 4.470 -0.027 0.000 0.238 75 S C 1.915 176.578 174.600 0.105 0.000 1.055 75 S CA 2.488 60.734 58.200 0.076 0.000 1.174 75 S CB -1.335 61.912 63.200 0.079 0.000 1.087 75 S HN 1.222 nan 8.310 nan 0.000 0.428 76 Y N 2.108 122.420 120.300 0.020 0.000 2.224 76 Y HA 0.101 4.635 4.550 -0.027 0.000 0.289 76 Y C 2.119 178.035 175.900 0.026 0.000 1.146 76 Y CA 1.546 59.661 58.100 0.025 0.000 1.182 76 Y CB -0.298 38.179 38.460 0.029 0.000 0.983 76 Y HN 0.291 nan 8.280 nan 0.000 0.524 77 L N -0.026 121.279 121.223 0.137 0.000 2.478 77 L HA -0.096 4.228 4.340 -0.027 0.000 0.223 77 L C 2.035 178.890 176.870 -0.025 0.000 1.140 77 L CA 0.438 55.306 54.840 0.047 0.000 0.842 77 L CB -0.261 41.878 42.059 0.133 0.000 0.953 77 L HN 0.389 nan 8.230 nan 0.000 0.452 78 I N -0.679 119.876 120.570 -0.025 0.000 2.206 78 I HA -0.139 4.015 4.170 -0.027 0.000 0.239 78 I C 1.610 177.703 176.117 -0.041 0.000 1.078 78 I CA 0.460 61.745 61.300 -0.025 0.000 1.367 78 I CB -0.014 37.980 38.000 -0.009 0.000 1.078 78 I HN 0.175 nan 8.210 nan 0.000 0.413 100 T N 4.921 119.592 114.554 0.194 0.000 2.824 100 T HA 0.696 5.030 4.350 -0.027 0.000 0.282 100 T C 0.265 175.162 174.700 0.327 0.000 0.993 100 T CA 0.140 62.441 62.100 0.335 0.000 0.967 100 T CB 1.248 70.186 68.868 0.118 0.000 0.960 100 T HN 1.328 nan 8.240 nan 0.000 0.441 101 W N 2.491 123.788 121.300 -0.005 0.000 1.648 101 W HA 0.461 5.104 4.660 -0.027 0.000 0.636 101 W C 0.917 177.435 176.519 -0.001 0.000 1.514 101 W CA -0.290 57.053 57.345 -0.003 0.000 1.535 101 W CB 0.128 29.586 29.460 -0.003 0.000 3.325 101 W HN 0.413 nan 8.180 nan 0.000 0.781 102 E N 0.091 120.148 120.200 -0.237 0.000 2.463 102 E HA -0.040 4.294 4.350 -0.027 0.000 0.193 102 E C 2.038 178.322 176.600 -0.527 0.000 1.041 102 E CA 0.523 56.754 56.400 -0.282 0.000 0.879 102 E CB 0.380 30.044 29.700 -0.059 0.000 0.997 102 E HN 0.642 nan 8.360 nan 0.000 0.478 103 Q N 0.656 119.732 119.800 -1.207 0.000 2.466 103 Q HA 0.047 4.370 4.340 -0.027 0.000 0.210 103 Q C 2.057 177.681 176.000 -0.627 0.000 0.961 103 Q CA 0.399 55.640 55.803 -0.936 0.000 0.953 103 Q CB -0.830 27.117 28.738 -1.317 0.000 1.011 103 Q HN 0.114 nan 8.270 nan 0.000 0.516 104 V N 0.441 120.038 119.914 -0.528 0.000 2.594 104 V HA -0.264 3.839 4.120 -0.027 0.000 0.253 104 V C 2.364 178.340 176.094 -0.197 0.000 1.069 104 V CA 1.582 63.705 62.300 -0.295 0.000 1.082 104 V CB -0.675 31.020 31.823 -0.215 0.000 0.680 104 V HN 0.699 nan 8.190 nan 0.000 0.469 105 L N 0.241 121.348 121.223 -0.194 0.000 1.971 105 L HA -0.245 4.079 4.340 -0.027 0.000 0.215 105 L C 2.700 179.504 176.870 -0.110 0.000 1.072 105 L CA 2.183 56.949 54.840 -0.124 0.000 0.758 105 L CB -0.828 41.170 42.059 -0.101 0.000 0.889 105 L HN 0.377 nan 8.230 nan 0.000 0.433 106 E N 1.098 121.217 120.200 -0.135 0.000 2.208 106 E HA -0.237 4.097 4.350 -0.027 0.000 0.202 106 E C 1.074 177.627 176.600 -0.079 0.000 1.014 106 E CA 1.599 57.943 56.400 -0.093 0.000 0.819 106 E CB -0.298 29.343 29.700 -0.099 0.000 0.735 106 E HN 0.611 nan 8.360 nan 0.000 0.469 107 I N -0.741 119.762 120.570 -0.111 0.000 3.517 107 I HA 0.414 4.568 4.170 -0.027 0.000 0.346 107 I C 0.593 176.671 176.117 -0.065 0.000 1.510 107 I CA 0.136 61.390 61.300 -0.077 0.000 1.090 107 I CB 0.593 38.539 38.000 -0.089 0.000 1.506 107 I HN 0.175 nan 8.210 nan 0.000 0.477 108 A N 1.051 123.837 122.820 -0.057 0.000 1.878 108 A HA 0.273 4.577 4.320 -0.027 0.000 0.188 108 A C 1.674 179.242 177.584 -0.028 0.000 2.104 108 A CA -0.103 51.907 52.037 -0.045 0.000 1.140 108 A CB 0.128 19.095 19.000 -0.055 0.000 1.057 108 A HN 0.189 nan 8.150 nan 0.000 0.646 109 K N 0.402 120.787 120.400 -0.026 0.000 2.574 109 K HA -0.003 4.301 4.320 -0.027 0.000 0.193 109 K C 1.984 178.577 176.600 -0.011 0.000 1.035 109 K CA 0.492 56.769 56.287 -0.016 0.000 0.982 109 K CB -0.010 32.481 32.500 -0.015 0.000 0.795 109 K HN 0.516 nan 8.250 nan 0.000 0.491 110 Q N 0.408 120.200 119.800 -0.012 0.000 2.020 110 Q HA -0.170 4.153 4.340 -0.027 0.000 0.202 110 Q C 1.602 177.602 176.000 0.000 0.000 0.982 110 Q CA 1.360 57.160 55.803 -0.005 0.000 0.838 110 Q CB 0.214 28.949 28.738 -0.005 0.000 0.899 110 Q HN 0.136 nan 8.270 nan 0.000 0.423 111 K N 0.558 120.957 120.400 -0.002 0.000 1.975 111 K HA -0.141 4.163 4.320 -0.027 0.000 0.217 111 K C 2.006 178.608 176.600 0.004 0.000 1.037 111 K CA 0.929 57.219 56.287 0.004 0.000 0.971 111 K CB -0.985 31.516 32.500 0.002 0.000 0.749 111 K HN 0.262 nan 8.250 nan 0.000 0.444 112 M N 1.019 120.619 119.600 -0.000 0.000 2.495 112 M HA -0.257 4.207 4.480 -0.027 0.000 0.259 112 M C -1.491 174.811 176.300 0.004 0.000 0.881 112 M CA 1.903 57.203 55.300 0.001 0.000 0.965 112 M CB -1.764 30.834 32.600 -0.002 0.000 1.499 112 M HN 0.055 nan 8.290 nan 0.000 0.431 121 E N 1.403 121.593 120.200 -0.016 0.000 2.058 121 E HA -0.199 4.135 4.350 -0.027 0.000 0.194 121 E C 1.561 178.153 176.600 -0.014 0.000 0.997 121 E CA 1.396 57.786 56.400 -0.017 0.000 0.801 121 E CB -0.399 29.293 29.700 -0.014 0.000 0.746 121 E HN 0.577 nan 8.360 nan 0.000 0.450 122 A N 1.978 124.791 122.820 -0.011 0.000 1.906 122 A HA -0.300 4.004 4.320 -0.027 0.000 0.222 122 A C 2.515 180.093 177.584 -0.009 0.000 1.282 122 A CA 3.231 55.263 52.037 -0.009 0.000 0.675 122 A CB -1.068 17.928 19.000 -0.007 0.000 0.838 122 A HN 0.527 nan 8.150 nan 0.000 0.469 123 A N -1.783 121.030 122.820 -0.011 0.000 2.115 123 A HA 0.555 4.859 4.320 -0.027 0.000 0.211 123 A C 2.150 179.724 177.584 -0.017 0.000 1.169 123 A CA 1.150 53.180 52.037 -0.011 0.000 0.787 123 A CB -0.598 18.397 19.000 -0.008 0.000 0.858 123 A HN 1.296 nan 8.150 nan 0.000 0.474 124 A N -0.426 122.381 122.820 -0.022 0.000 2.272 124 A HA -0.060 4.244 4.320 -0.027 0.000 0.213 124 A C 2.055 179.620 177.584 -0.032 0.000 1.183 124 A CA 1.167 53.184 52.037 -0.032 0.000 0.719 124 A CB -0.361 18.619 19.000 -0.034 0.000 0.771 124 A HN 0.496 nan 8.150 nan 0.000 0.484 125 R N -2.063 118.423 120.500 -0.023 0.000 2.006 125 R HA 0.209 4.532 4.340 -0.027 0.000 0.181 125 R C 2.178 178.468 176.300 -0.016 0.000 1.617 125 R CA 0.442 56.530 56.100 -0.020 0.000 1.276 125 R CB -0.642 29.650 30.300 -0.014 0.000 1.107 125 R HN 0.540 nan 8.270 nan 0.000 0.474 126 M N 1.640 121.233 119.600 -0.011 0.000 2.186 126 M HA -0.323 4.141 4.480 -0.027 0.000 0.249 126 M C 1.784 178.079 176.300 -0.009 0.000 1.081 126 M CA 1.958 57.254 55.300 -0.007 0.000 1.072 126 M CB -0.547 32.050 32.600 -0.005 0.000 1.318 126 M HN 0.271 nan 8.290 nan 0.000 0.405 127 I N 0.149 120.712 120.570 -0.013 0.000 2.889 127 I HA -0.488 3.666 4.170 -0.027 0.000 0.209 127 I C 2.501 178.610 176.117 -0.013 0.000 0.878 127 I CA 2.449 63.739 61.300 -0.016 0.000 1.175 127 I CB -1.154 36.828 38.000 -0.030 0.000 0.900 127 I HN 0.585 nan 8.210 nan 0.000 0.357 128 A N 0.489 123.298 122.820 -0.018 0.000 1.840 128 A HA -0.023 4.281 4.320 -0.027 0.000 0.214 128 A C 2.417 179.999 177.584 -0.004 0.000 1.198 128 A CA 1.610 53.640 52.037 -0.012 0.000 0.608 128 A CB -1.611 17.380 19.000 -0.015 0.000 0.839 128 A HN 0.592 nan 8.150 nan 0.000 0.443 129 G N -0.776 108.022 108.800 -0.004 0.000 3.210 129 G HA2 -0.354 3.589 3.960 -0.027 0.000 0.226 129 G HA3 -0.354 3.589 3.960 -0.027 0.000 0.226 129 G C 1.640 176.542 174.900 0.002 0.000 1.061 129 G CA 1.999 47.099 45.100 -0.000 0.000 0.705 129 G HN 0.703 nan 8.290 nan 0.000 0.676 130 S N -1.009 114.692 115.700 0.002 0.000 2.524 130 S HA 0.477 4.931 4.470 -0.027 0.000 0.222 130 S C 2.498 177.101 174.600 0.006 0.000 1.040 130 S CA 1.043 59.246 58.200 0.005 0.000 0.915 130 S CB -0.168 63.036 63.200 0.006 0.000 0.831 130 S HN 0.642 nan 8.310 nan 0.000 0.492 131 A N 2.281 125.103 122.820 0.003 0.000 2.024 131 A HA -0.103 4.201 4.320 -0.027 0.000 0.220 131 A C 2.155 179.744 177.584 0.009 0.000 1.164 131 A CA 1.353 53.392 52.037 0.004 0.000 0.643 131 A CB -0.390 18.608 19.000 -0.004 0.000 0.806 131 A HN 0.637 nan 8.150 nan 0.000 0.451 132 R N -0.142 120.363 120.500 0.009 0.000 2.062 132 R HA 0.004 4.328 4.340 -0.027 0.000 0.218 132 R C 1.879 178.184 176.300 0.009 0.000 1.161 132 R CA 1.021 57.128 56.100 0.011 0.000 0.994 132 R CB -0.755 29.552 30.300 0.011 0.000 0.888 132 R HN 0.548 nan 8.270 nan 0.000 0.442 133 S N 0.531 116.236 115.700 0.007 0.000 3.062 133 S HA -0.092 4.362 4.470 -0.027 0.000 0.248 133 S C 1.204 175.809 174.600 0.008 0.000 1.015 133 S CA 0.753 58.957 58.200 0.007 0.000 1.109 133 S CB -0.243 62.960 63.200 0.006 0.000 0.850 133 S HN 0.347 nan 8.310 nan 0.000 0.531 134 M N -0.769 118.837 119.600 0.009 0.000 1.999 134 M HA 0.346 4.810 4.480 -0.027 0.000 0.312 134 M C 0.323 176.629 176.300 0.010 0.000 0.982 134 M CA 0.441 55.747 55.300 0.011 0.000 1.125 134 M CB 1.435 34.043 32.600 0.012 0.000 2.053 134 M HN 0.480 nan 8.290 nan 0.000 0.703 135 G N 0.021 108.827 108.800 0.009 0.000 2.655 135 G HA2 0.551 4.494 3.960 -0.027 0.000 0.296 135 G HA3 0.551 4.494 3.960 -0.027 0.000 0.296 135 G C -1.647 173.260 174.900 0.012 0.000 1.485 135 G CA -0.458 44.648 45.100 0.010 0.000 0.869 135 G HN 0.021 nan 8.290 nan 0.000 0.540 136 V N -0.415 119.508 119.914 0.015 0.000 4.247 136 V HA 0.507 4.611 4.120 -0.027 0.000 0.311 136 V C -0.102 176.007 176.094 0.025 0.000 1.570 136 V CA -0.745 61.567 62.300 0.020 0.000 0.886 136 V CB 1.049 32.886 31.823 0.024 0.000 1.146 136 V HN 0.735 nan 8.190 nan 0.000 0.470 137 E N 0.264 120.486 120.200 0.037 0.000 2.435 137 E HA 0.512 4.846 4.350 -0.027 0.000 0.254 137 E C -1.245 175.381 176.600 0.043 0.000 1.289 137 E CA 0.284 56.711 56.400 0.045 0.000 0.983 137 E CB 1.039 30.778 29.700 0.064 0.000 1.010 137 E HN 0.425 nan 8.360 nan 0.000 0.509 138 V N -0.521 119.421 119.914 0.047 0.000 3.155 138 V HA 0.055 4.159 4.120 -0.027 0.000 0.272 138 V C 0.371 176.491 176.094 0.044 0.000 1.639 138 V CA -0.812 61.508 62.300 0.033 0.000 1.006 138 V CB 1.225 33.055 31.823 0.012 0.000 1.244 138 V HN 0.459 nan 8.190 nan 0.000 0.458 139 V N 1.509 121.446 119.914 0.039 0.000 4.308 139 V HA 0.425 4.529 4.120 -0.027 0.000 0.265 139 V C 1.782 177.892 176.094 0.026 0.000 0.981 139 V CA 1.383 63.710 62.300 0.045 0.000 0.740 139 V CB 0.622 32.476 31.823 0.051 0.000 1.144 139 V HN 1.151 nan 8.190 nan 0.000 0.363 140 G N -1.780 107.033 108.800 0.023 0.000 2.556 140 G HA2 0.417 4.361 3.960 -0.027 0.000 0.209 140 G HA3 0.417 4.361 3.960 -0.027 0.000 0.209 140 G C 0.698 175.603 174.900 0.007 0.000 1.159 140 G CA 0.909 46.018 45.100 0.015 0.000 0.828 140 G HN 1.388 nan 8.290 nan 0.000 0.553 141 A N 0.000 122.823 122.820 0.005 0.000 2.254 141 A HA 0.000 4.304 4.320 -0.027 0.000 0.244 141 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 141 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 141 A HN 0.000 nan 8.150 nan 0.000 0.486