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 3li7_1_C DATA FIRST_RESID 4 DATA SEQUENCE FGGYSERXXH QANPEFLNLA HYATSTWSAQ QPGKTHFDTV AEVVKVETQV DATA SEQUENCE VAGTNYRLTL KVAESTcELT STYNKDTcLP KADAAHRTcT TVVFENLQGD DATA SEQUENCE KSVSPFEcEA A 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.789 175.800 -0.019 0.000 0.967 4 F CA 0.000 57.996 58.000 -0.006 0.000 1.383 4 F CB 0.000 38.999 39.000 -0.001 0.000 1.145 5 G N 2.956 111.373 108.800 -0.638 0.000 3.141 5 G HA2 0.415 4.375 3.960 0.000 0.000 0.218 5 G HA3 0.415 4.375 3.960 0.000 0.000 0.218 5 G C 0.583 175.053 174.900 -0.718 0.000 1.170 5 G CA 0.305 45.091 45.100 -0.522 0.000 0.769 5 G HN 0.973 nan 8.290 nan 0.000 0.546 6 G N -0.836 107.086 108.800 -1.464 0.000 2.606 6 G HA2 0.492 4.452 3.960 0.000 0.000 0.262 6 G HA3 0.492 4.452 3.960 0.000 0.000 0.262 6 G C -1.206 173.547 174.900 -0.245 0.000 1.394 6 G CA -0.928 43.706 45.100 -0.777 0.000 1.044 6 G HN 0.095 nan 8.290 nan 0.000 0.553 7 Y N -0.183 120.192 120.300 0.125 0.000 2.330 7 Y HA 0.474 5.024 4.550 -0.000 0.000 0.336 7 Y C 0.510 176.577 175.900 0.278 0.000 1.036 7 Y CA -0.034 58.165 58.100 0.165 0.000 1.125 7 Y CB 2.028 40.526 38.460 0.063 0.000 1.194 7 Y HN 0.255 nan 8.280 nan 0.000 0.469 8 S N 3.001 118.913 115.700 0.354 0.000 2.449 8 S HA 0.228 4.698 4.470 0.000 0.000 0.310 8 S C -0.593 174.093 174.600 0.144 0.000 1.096 8 S CA -1.014 57.311 58.200 0.209 0.000 1.095 8 S CB 0.994 64.277 63.200 0.139 0.000 1.007 8 S HN 0.601 nan 8.310 nan 0.000 0.474 9 E N 2.371 122.628 120.200 0.095 0.000 2.373 9 E HA 0.310 4.660 4.350 0.000 0.000 0.267 9 E C 0.203 176.848 176.600 0.075 0.000 1.032 9 E CA -0.152 56.284 56.400 0.060 0.000 0.889 9 E CB 0.512 30.238 29.700 0.043 0.000 0.984 9 E HN 0.615 nan 8.360 nan 0.000 0.425 14 Q N 2.976 122.576 119.800 -0.333 0.000 2.449 14 Q HA 0.054 4.394 4.340 0.000 0.000 0.214 14 Q C 1.813 177.810 176.000 -0.005 0.000 0.986 14 Q CA 2.039 57.812 55.803 -0.050 0.000 0.893 14 Q CB -0.689 27.927 28.738 -0.204 0.000 0.940 14 Q HN 0.636 nan 8.270 nan 0.000 0.477 15 A N 0.435 123.233 122.820 -0.036 0.000 2.259 15 A HA -0.098 4.222 4.320 0.000 0.000 0.212 15 A C 0.623 178.168 177.584 -0.065 0.000 1.178 15 A CA 0.746 52.758 52.037 -0.042 0.000 0.734 15 A CB -0.506 18.471 19.000 -0.038 0.000 0.774 15 A HN 0.554 nan 8.150 nan 0.000 0.481 16 N N -0.660 117.990 118.700 -0.082 0.000 2.352 16 N HA 0.235 4.975 4.740 0.000 0.000 0.291 16 N C -2.626 172.820 175.510 -0.107 0.000 1.040 16 N CA -1.382 51.553 53.050 -0.190 0.000 0.864 16 N CB 2.174 40.363 38.487 -0.498 0.000 1.440 16 N HN -0.082 nan 8.380 nan 0.000 0.483 17 P HA 0.021 nan 4.420 nan 0.000 0.230 17 P C 0.784 178.114 177.300 0.049 0.000 1.168 17 P CA 0.643 63.755 63.100 0.020 0.000 0.793 17 P CB 0.676 32.381 31.700 0.007 0.000 0.851 18 E N -0.171 120.020 120.200 -0.016 0.000 2.204 18 E HA -0.147 4.203 4.350 0.000 0.000 0.195 18 E C 1.589 178.328 176.600 0.231 0.000 0.990 18 E CA 1.092 57.526 56.400 0.057 0.000 0.821 18 E CB -0.886 28.814 29.700 0.001 0.000 0.750 18 E HN 0.064 nan 8.360 nan 0.000 0.477 19 F N -0.049 119.932 119.950 0.051 0.000 2.128 19 F HA -0.032 4.495 4.527 -0.000 0.000 0.295 19 F C 2.109 177.942 175.800 0.055 0.000 1.100 19 F CA 0.706 58.725 58.000 0.032 0.000 1.260 19 F CB -1.259 37.744 39.000 0.004 0.000 1.009 19 F HN 0.160 nan 8.300 nan 0.000 0.476 20 L N 0.710 122.121 121.223 0.313 0.000 2.046 20 L HA -0.182 4.158 4.340 0.000 0.000 0.208 20 L C 2.079 179.131 176.870 0.302 0.000 1.077 20 L CA 1.673 56.673 54.840 0.266 0.000 0.747 20 L CB -1.044 41.173 42.059 0.265 0.000 0.896 20 L HN 0.011 nan 8.230 nan 0.000 0.432 21 N N -0.559 118.285 118.700 0.241 0.000 2.120 21 N HA -0.166 4.574 4.740 0.000 0.000 0.188 21 N C 1.762 177.409 175.510 0.229 0.000 1.024 21 N CA 1.189 54.367 53.050 0.213 0.000 0.852 21 N CB -0.340 38.220 38.487 0.121 0.000 1.003 21 N HN 0.224 nan 8.380 nan 0.000 0.424 22 L N 1.254 122.596 121.223 0.199 0.000 2.093 22 L HA 0.030 4.370 4.340 0.000 0.000 0.208 22 L C 2.252 179.235 176.870 0.190 0.000 1.085 22 L CA 0.985 55.944 54.840 0.197 0.000 0.755 22 L CB -1.356 40.793 42.059 0.150 0.000 0.904 22 L HN 0.068 nan 8.230 nan 0.000 0.435 23 A N -1.828 121.059 122.820 0.113 0.000 1.930 23 A HA -0.202 4.118 4.320 0.000 0.000 0.217 23 A C 2.178 179.730 177.584 -0.053 0.000 1.175 23 A CA 1.198 53.231 52.037 -0.006 0.000 0.627 23 A CB -0.650 18.309 19.000 -0.068 0.000 0.815 23 A HN 0.490 nan 8.150 nan 0.000 0.443 24 H N -2.549 116.577 119.070 0.093 0.000 2.395 24 H HA -0.112 4.444 4.556 -0.000 0.000 0.299 24 H C 1.963 177.341 175.328 0.083 0.000 1.070 24 H CA 1.871 57.961 56.048 0.071 0.000 1.356 24 H CB -0.325 29.471 29.762 0.057 0.000 1.401 24 H HN 0.724 nan 8.280 nan 0.000 0.524 25 Y N 1.498 121.870 120.300 0.120 0.000 2.145 25 Y HA -0.171 4.379 4.550 -0.000 0.000 0.286 25 Y C 2.592 178.542 175.900 0.085 0.000 1.145 25 Y CA 1.445 59.594 58.100 0.081 0.000 1.148 25 Y CB -0.503 37.998 38.460 0.067 0.000 0.981 25 Y HN 0.102 nan 8.280 nan 0.000 0.507 26 A N -0.200 122.570 122.820 -0.084 0.000 1.865 26 A HA -0.198 4.122 4.320 0.000 0.000 0.217 26 A C 2.258 179.804 177.584 -0.064 0.000 1.191 26 A CA 2.533 54.476 52.037 -0.156 0.000 0.623 26 A CB -1.468 17.513 19.000 -0.032 0.000 0.826 26 A HN 0.532 nan 8.150 nan 0.000 0.444 27 T N 0.526 115.075 114.554 -0.010 0.000 2.674 27 T HA -0.165 4.185 4.350 0.000 0.000 0.265 27 T C 2.406 177.211 174.700 0.176 0.000 1.039 27 T CA 2.324 64.475 62.100 0.086 0.000 1.150 27 T CB -0.515 68.368 68.868 0.026 0.000 0.864 27 T HN 0.801 nan 8.240 nan 0.000 0.427 28 S N 0.918 116.678 115.700 0.100 0.000 2.383 28 S HA -0.122 4.348 4.470 0.000 0.000 0.227 28 S C 2.190 176.883 174.600 0.156 0.000 1.026 28 S CA 1.548 59.827 58.200 0.132 0.000 0.981 28 S CB -1.038 62.090 63.200 -0.119 0.000 0.818 28 S HN 0.413 nan 8.310 nan 0.000 0.472 29 T N 0.629 115.161 114.554 -0.037 0.000 2.777 29 T HA -0.050 4.300 4.350 0.000 0.000 0.266 29 T C 1.165 175.888 174.700 0.039 0.000 1.040 29 T CA 1.378 63.426 62.100 -0.087 0.000 1.141 29 T CB -0.427 68.159 68.868 -0.470 0.000 0.868 29 T HN 0.706 nan 8.240 nan 0.000 0.444 30 W N 2.357 123.594 121.300 -0.105 0.000 2.380 30 W HA -0.172 4.488 4.660 0.000 0.000 0.317 30 W C 2.787 179.299 176.519 -0.011 0.000 1.196 30 W CA 1.829 59.141 57.345 -0.057 0.000 1.307 30 W CB -0.739 28.685 29.460 -0.061 0.000 1.157 30 W HN 0.271 nan 8.180 nan 0.000 0.483 31 S N 0.829 116.579 115.700 0.083 0.000 2.387 31 S HA -0.241 4.229 4.470 0.000 0.000 0.230 31 S C 1.967 176.433 174.600 -0.222 0.000 1.035 31 S CA 1.614 59.694 58.200 -0.200 0.000 1.014 31 S CB -1.335 61.954 63.200 0.148 0.000 0.836 31 S HN 0.395 nan 8.310 nan 0.000 0.466 32 A N 1.225 124.015 122.820 -0.051 0.000 2.070 32 A HA -0.069 4.251 4.320 0.000 0.000 0.220 32 A C 2.264 179.749 177.584 -0.165 0.000 1.159 32 A CA 1.351 53.334 52.037 -0.089 0.000 0.656 32 A CB -0.558 18.512 19.000 0.117 0.000 0.800 32 A HN 0.737 nan 8.150 nan 0.000 0.453 33 Q N -0.698 118.963 119.800 -0.233 0.000 2.302 33 Q HA 0.014 4.354 4.340 0.000 0.000 0.202 33 Q C -0.039 175.764 176.000 -0.329 0.000 0.936 33 Q CA 0.005 55.661 55.803 -0.246 0.000 0.886 33 Q CB 0.054 28.656 28.738 -0.226 0.000 0.986 33 Q HN 0.526 nan 8.270 nan 0.000 0.487 34 Q N 2.688 122.188 119.800 -0.500 0.000 2.244 34 Q HA 0.083 4.423 4.340 0.000 0.000 0.278 34 Q C -2.149 173.684 176.000 -0.278 0.000 1.093 34 Q CA -1.025 54.492 55.803 -0.476 0.000 0.916 34 Q CB -0.128 28.208 28.738 -0.670 0.000 1.159 34 Q HN 0.184 nan 8.270 nan 0.000 0.384 35 P HA 0.128 nan 4.420 nan 0.000 0.276 35 P C 0.542 177.771 177.300 -0.118 0.000 1.243 35 P CA 0.434 63.451 63.100 -0.138 0.000 0.768 35 P CB 1.036 32.673 31.700 -0.105 0.000 0.856 36 G N 3.141 111.877 108.800 -0.106 0.000 2.307 36 G HA2 -0.175 3.785 3.960 0.000 0.000 0.210 36 G HA3 -0.175 3.785 3.960 0.000 0.000 0.210 36 G C 0.193 175.044 174.900 -0.083 0.000 1.005 36 G CA -0.417 44.634 45.100 -0.082 0.000 0.634 36 G HN 0.540 nan 8.290 nan 0.000 0.496 37 K N 0.751 121.084 120.400 -0.111 0.000 2.219 37 K HA 0.500 4.820 4.320 0.000 0.000 0.258 37 K C 1.428 177.950 176.600 -0.130 0.000 1.008 37 K CA 0.658 56.886 56.287 -0.100 0.000 0.928 37 K CB 0.815 33.237 32.500 -0.129 0.000 0.983 37 K HN 0.355 nan 8.250 nan 0.000 0.484 38 T N -2.551 111.935 114.554 -0.112 0.000 3.016 38 T HA 0.149 4.499 4.350 0.000 0.000 0.271 38 T C -0.052 174.371 174.700 -0.460 0.000 0.968 38 T CA -0.239 61.710 62.100 -0.251 0.000 0.891 38 T CB 0.003 68.737 68.868 -0.224 0.000 1.149 38 T HN 0.533 nan 8.240 nan 0.000 0.524 39 H N -0.536 118.450 119.070 -0.141 0.000 2.821 39 H HA 0.605 5.161 4.556 0.000 0.000 0.373 39 H C -1.209 174.051 175.328 -0.113 0.000 1.165 39 H CA -1.044 54.931 56.048 -0.122 0.000 1.154 39 H CB 0.987 30.742 29.762 -0.013 0.000 1.765 39 H HN 0.016 nan 8.280 nan 0.000 0.549 40 F N 1.361 121.398 119.950 0.145 0.000 2.518 40 F HA 0.076 4.603 4.527 -0.000 0.000 0.359 40 F C 0.818 176.690 175.800 0.119 0.000 1.118 40 F CA 0.342 58.402 58.000 0.100 0.000 1.287 40 F CB 0.381 39.436 39.000 0.092 0.000 1.132 40 F HN 0.457 nan 8.300 nan 0.000 0.587 41 D N 0.800 121.403 120.400 0.338 0.000 2.294 41 D HA 0.347 4.987 4.640 0.000 0.000 0.250 41 D C 0.134 176.564 176.300 0.217 0.000 1.058 41 D CA 0.093 54.238 54.000 0.241 0.000 0.950 41 D CB 1.813 42.767 40.800 0.257 0.000 1.158 41 D HN 0.510 nan 8.370 nan 0.000 0.453 42 T N -0.750 113.894 114.554 0.150 0.000 2.716 42 T HA 0.421 4.771 4.350 0.000 0.000 0.286 42 T C -1.102 173.608 174.700 0.018 0.000 1.052 42 T CA -0.543 61.631 62.100 0.123 0.000 1.024 42 T CB 0.946 69.925 68.868 0.185 0.000 1.349 42 T HN -0.015 nan 8.240 nan 0.000 0.525 43 V N 2.512 122.373 119.914 -0.087 0.000 2.461 43 V HA 0.583 4.703 4.120 0.000 0.000 0.275 43 V C 1.156 177.242 176.094 -0.012 0.000 1.047 43 V CA 0.279 62.478 62.300 -0.168 0.000 0.955 43 V CB 0.714 32.240 31.823 -0.495 0.000 0.988 43 V HN 1.035 nan 8.190 nan 0.000 0.471 44 A N 4.084 126.899 122.820 -0.008 0.000 2.085 44 A HA 0.418 4.738 4.320 0.000 0.000 0.208 44 A C 0.654 178.250 177.584 0.020 0.000 1.191 44 A CA 0.497 52.545 52.037 0.019 0.000 0.799 44 A CB 0.243 19.251 19.000 0.014 0.000 0.877 44 A HN 0.863 nan 8.150 nan 0.000 0.473 45 E N -1.461 118.741 120.200 0.004 0.000 2.745 45 E HA 0.297 4.647 4.350 0.000 0.000 0.306 45 E C -1.991 174.619 176.600 0.017 0.000 1.090 45 E CA -0.519 55.895 56.400 0.023 0.000 0.893 45 E CB 1.159 30.875 29.700 0.026 0.000 1.205 45 E HN -0.061 nan 8.360 nan 0.000 0.438 46 V N 5.406 125.358 119.914 0.063 0.000 2.339 46 V HA 0.089 4.209 4.120 0.000 0.000 0.261 46 V C 1.128 177.295 176.094 0.121 0.000 1.058 46 V CA -0.129 62.214 62.300 0.072 0.000 0.897 46 V CB 0.795 32.705 31.823 0.146 0.000 1.052 46 V HN 0.704 nan 8.190 nan 0.000 0.480 47 V N 3.728 123.667 119.914 0.043 0.000 2.379 47 V HA 0.036 4.156 4.120 0.000 0.000 0.245 47 V C 0.831 176.958 176.094 0.055 0.000 1.044 47 V CA 1.371 63.698 62.300 0.046 0.000 1.036 47 V CB -0.345 31.475 31.823 -0.004 0.000 0.664 47 V HN 0.829 nan 8.190 nan 0.000 0.453 48 K N -0.459 119.922 120.400 -0.032 0.000 2.542 48 K HA 0.588 4.908 4.320 0.000 0.000 0.259 48 K C -2.172 174.282 176.600 -0.243 0.000 0.932 48 K CA -0.473 55.761 56.287 -0.088 0.000 0.820 48 K CB 2.760 35.219 32.500 -0.067 0.000 1.345 48 K HN -0.090 nan 8.250 nan 0.000 0.432 49 V N 3.120 122.833 119.914 -0.335 0.000 2.482 49 V HA 0.386 4.506 4.120 0.000 0.000 0.295 49 V C -1.156 174.747 176.094 -0.318 0.000 1.026 49 V CA -0.742 61.256 62.300 -0.504 0.000 0.856 49 V CB 1.581 32.778 31.823 -1.043 0.000 1.001 49 V HN 0.822 nan 8.190 nan 0.000 0.424 50 E N 2.179 122.257 120.200 -0.204 0.000 2.256 50 E HA 0.760 5.110 4.350 0.000 0.000 0.267 50 E C -0.586 176.079 176.600 0.110 0.000 0.892 50 E CA -0.779 55.625 56.400 0.007 0.000 0.775 50 E CB 2.514 32.257 29.700 0.072 0.000 1.207 50 E HN 0.772 nan 8.360 nan 0.000 0.420 51 T N -0.565 114.086 114.554 0.161 0.000 2.893 51 T HA 0.509 4.859 4.350 0.000 0.000 0.291 51 T C -0.722 173.955 174.700 -0.038 0.000 1.028 51 T CA -1.001 61.149 62.100 0.084 0.000 0.995 51 T CB 1.677 70.591 68.868 0.076 0.000 1.051 51 T HN 0.445 nan 8.240 nan 0.000 0.470 52 Q N 2.033 121.691 119.800 -0.237 0.000 2.274 52 Q HA 0.545 4.885 4.340 0.000 0.000 0.268 52 Q C -1.676 174.197 176.000 -0.211 0.000 1.015 52 Q CA -0.800 54.753 55.803 -0.416 0.000 0.775 52 Q CB 2.022 30.141 28.738 -1.032 0.000 1.256 52 Q HN 0.685 nan 8.270 nan 0.000 0.442 53 V N 4.250 124.093 119.914 -0.120 0.000 2.488 53 V HA 0.247 4.367 4.120 0.000 0.000 0.277 53 V C -0.252 175.801 176.094 -0.069 0.000 1.046 53 V CA -0.242 62.024 62.300 -0.057 0.000 0.986 53 V CB 1.269 33.087 31.823 -0.009 0.000 0.989 53 V HN 0.587 nan 8.190 nan 0.000 0.475 54 V N 4.902 124.793 119.914 -0.039 0.000 2.378 54 V HA 0.855 4.975 4.120 0.000 0.000 0.288 54 V C 0.170 176.297 176.094 0.055 0.000 1.016 54 V CA -0.297 62.003 62.300 0.000 0.000 0.840 54 V CB 1.273 33.075 31.823 -0.035 0.000 0.994 54 V HN 1.006 nan 8.190 nan 0.000 0.431 55 A N 3.521 126.407 122.820 0.109 0.000 2.486 55 A HA 1.061 5.381 4.320 0.000 0.000 0.300 55 A C -0.067 177.599 177.584 0.137 0.000 1.048 55 A CA 0.033 52.133 52.037 0.106 0.000 0.696 55 A CB 2.164 21.188 19.000 0.039 0.000 1.278 55 A HN 1.648 nan 8.150 nan 0.000 0.405 56 G N -0.473 108.400 108.800 0.123 0.000 2.333 56 G HA2 0.560 4.520 3.960 0.000 0.000 0.288 56 G HA3 0.560 4.520 3.960 0.000 0.000 0.288 56 G C -1.019 173.895 174.900 0.024 0.000 1.286 56 G CA 0.148 45.224 45.100 -0.042 0.000 0.865 56 G HN 1.142 nan 8.290 nan 0.000 0.506 57 T N 1.171 115.639 114.554 -0.145 0.000 2.876 57 T HA 0.629 4.979 4.350 0.000 0.000 0.289 57 T C -0.658 173.911 174.700 -0.218 0.000 1.014 57 T CA -0.765 61.200 62.100 -0.225 0.000 0.986 57 T CB 1.616 70.195 68.868 -0.482 0.000 1.021 57 T HN 0.443 nan 8.240 nan 0.000 0.458 58 N N 1.432 120.021 118.700 -0.184 0.000 2.421 58 N HA 0.362 5.102 4.740 0.000 0.000 0.285 58 N C -1.483 173.843 175.510 -0.307 0.000 1.027 58 N CA -0.356 52.654 53.050 -0.067 0.000 0.918 58 N CB 0.918 39.412 38.487 0.010 0.000 1.152 58 N HN 0.536 nan 8.380 nan 0.000 0.485 59 Y N 0.836 121.181 120.300 0.074 0.000 2.587 59 Y HA 0.293 4.843 4.550 -0.000 0.000 0.328 59 Y C 0.699 176.609 175.900 0.017 0.000 0.980 59 Y CA -0.710 57.409 58.100 0.033 0.000 1.272 59 Y CB 0.842 39.314 38.460 0.020 0.000 1.094 59 Y HN 0.215 nan 8.280 nan 0.000 0.503 60 R N 4.536 125.100 120.500 0.106 0.000 2.248 60 R HA 0.432 4.772 4.340 0.000 0.000 0.337 60 R C -1.334 174.987 176.300 0.035 0.000 1.106 60 R CA -0.120 56.009 56.100 0.048 0.000 0.959 60 R CB -0.042 30.267 30.300 0.016 0.000 1.075 60 R HN 0.664 nan 8.270 nan 0.000 0.480 61 L N 3.624 124.850 121.223 0.004 0.000 2.295 61 L HA 0.388 4.728 4.340 0.000 0.000 0.285 61 L C -0.065 176.748 176.870 -0.095 0.000 1.035 61 L CA -0.696 54.125 54.840 -0.032 0.000 0.806 61 L CB 2.082 44.119 42.059 -0.037 0.000 1.214 61 L HN 0.512 nan 8.230 nan 0.000 0.426 62 T N 4.938 119.449 114.554 -0.072 0.000 2.770 62 T HA 0.623 4.973 4.350 0.000 0.000 0.297 62 T C -0.033 174.619 174.700 -0.080 0.000 0.997 62 T CA -0.305 61.744 62.100 -0.084 0.000 0.949 62 T CB 0.513 69.352 68.868 -0.050 0.000 0.941 62 T HN 0.285 nan 8.240 nan 0.000 0.457 63 L N 2.085 123.242 121.223 -0.111 0.000 2.256 63 L HA 0.706 5.046 4.340 0.000 0.000 0.261 63 L C 0.076 176.915 176.870 -0.052 0.000 1.022 63 L CA -1.411 53.383 54.840 -0.078 0.000 0.828 63 L CB 1.225 43.235 42.059 -0.081 0.000 1.374 63 L HN 0.125 nan 8.230 nan 0.000 0.436 64 K N 1.650 122.023 120.400 -0.044 0.000 2.464 64 K HA 0.489 4.809 4.320 0.000 0.000 0.252 64 K C -1.074 175.492 176.600 -0.056 0.000 1.000 64 K CA -0.338 55.918 56.287 -0.051 0.000 0.951 64 K CB 1.708 34.146 32.500 -0.104 0.000 1.183 64 K HN 0.247 nan 8.250 nan 0.000 0.445 65 V N 1.342 121.268 119.914 0.020 0.000 2.716 65 V HA 0.824 4.944 4.120 0.000 0.000 0.304 65 V C -0.044 176.090 176.094 0.068 0.000 1.053 65 V CA -0.735 61.605 62.300 0.067 0.000 0.984 65 V CB 1.703 33.637 31.823 0.185 0.000 1.021 65 V HN 0.827 nan 8.190 nan 0.000 0.467 66 A N 2.104 124.969 122.820 0.075 0.000 2.594 66 A HA 0.569 4.889 4.320 0.000 0.000 0.296 66 A C -0.650 176.993 177.584 0.098 0.000 1.061 66 A CA -0.631 51.480 52.037 0.124 0.000 0.689 66 A CB 1.094 20.217 19.000 0.204 0.000 1.280 66 A HN 0.833 nan 8.150 nan 0.000 0.406 67 E N 1.108 121.363 120.200 0.092 0.000 2.452 67 E HA 0.301 4.651 4.350 0.000 0.000 0.261 67 E C 0.678 177.325 176.600 0.079 0.000 0.987 67 E CA 0.616 57.058 56.400 0.071 0.000 0.926 67 E CB 0.454 30.188 29.700 0.055 0.000 0.934 67 E HN 0.840 nan 8.360 nan 0.000 0.452 68 S N 2.121 117.871 115.700 0.085 0.000 2.738 68 S HA 0.174 4.644 4.470 0.000 0.000 0.284 68 S C 0.993 175.629 174.600 0.059 0.000 1.146 68 S CA 0.016 58.268 58.200 0.086 0.000 0.997 68 S CB 1.403 64.686 63.200 0.138 0.000 1.081 68 S HN 0.650 nan 8.310 nan 0.000 0.553 69 T N -2.128 112.450 114.554 0.040 0.000 3.129 69 T HA 0.211 4.561 4.350 0.000 0.000 0.251 69 T C 0.520 175.233 174.700 0.021 0.000 1.117 69 T CA -0.267 61.848 62.100 0.024 0.000 1.034 69 T CB -1.216 67.658 68.868 0.009 0.000 0.968 69 T HN 0.519 nan 8.240 nan 0.000 0.526 70 c N 2.740 121.361 118.600 0.035 0.000 2.350 70 c HA 0.508 5.078 4.570 0.000 0.000 0.348 70 c C 0.850 174.970 174.090 0.049 0.000 1.260 70 c CA -1.224 55.127 56.329 0.036 0.000 1.966 70 c CB 0.680 43.216 42.510 0.044 0.000 2.380 70 c HN 0.471 nan 8.230 nan 0.000 0.535 71 E N 0.998 121.219 120.200 0.034 0.000 2.408 71 E HA 0.074 4.424 4.350 0.000 0.000 0.259 71 E C 0.615 177.238 176.600 0.039 0.000 1.110 71 E CA -0.016 56.401 56.400 0.029 0.000 0.929 71 E CB 0.645 30.357 29.700 0.019 0.000 0.971 71 E HN 0.630 nan 8.360 nan 0.000 0.438 72 L N 1.205 122.444 121.223 0.027 0.000 2.610 72 L HA -0.079 4.261 4.340 0.000 0.000 0.232 72 L C 1.878 178.761 176.870 0.021 0.000 1.149 72 L CA 0.771 55.626 54.840 0.024 0.000 0.872 72 L CB -0.134 41.927 42.059 0.004 0.000 0.992 72 L HN 0.534 nan 8.230 nan 0.000 0.447 73 T N -5.131 109.434 114.554 0.019 0.000 3.107 73 T HA 0.144 4.494 4.350 0.000 0.000 0.249 73 T C 0.862 175.574 174.700 0.019 0.000 1.096 73 T CA -0.185 61.924 62.100 0.015 0.000 1.012 73 T CB 0.189 69.063 68.868 0.010 0.000 0.977 73 T HN 0.022 nan 8.240 nan 0.000 0.527 74 S N 1.138 116.856 115.700 0.029 0.000 2.758 74 S HA 0.556 5.026 4.470 0.000 0.000 0.292 74 S C 0.012 174.641 174.600 0.047 0.000 1.131 74 S CA -0.730 57.488 58.200 0.030 0.000 0.997 74 S CB 1.297 64.513 63.200 0.027 0.000 1.111 74 S HN 0.321 nan 8.310 nan 0.000 0.552 75 T N 2.071 116.649 114.554 0.040 0.000 2.743 75 T HA 0.271 4.621 4.350 0.000 0.000 0.293 75 T C -0.782 173.965 174.700 0.078 0.000 0.945 75 T CA -0.054 62.079 62.100 0.056 0.000 1.030 75 T CB -0.022 68.864 68.868 0.029 0.000 0.912 75 T HN 0.451 nan 8.240 nan 0.000 0.483 76 Y N 4.557 124.851 120.300 -0.010 0.000 2.377 76 Y HA 0.300 4.850 4.550 -0.000 0.000 0.330 76 Y C 0.487 176.381 175.900 -0.010 0.000 1.108 76 Y CA -0.144 57.950 58.100 -0.010 0.000 1.308 76 Y CB 0.440 38.893 38.460 -0.013 0.000 1.216 76 Y HN 0.579 nan 8.280 nan 0.000 0.518 77 N N 4.623 122.982 118.700 -0.568 0.000 2.260 77 N HA 0.124 4.864 4.740 0.000 0.000 0.293 77 N C 0.007 175.152 175.510 -0.609 0.000 1.058 77 N CA -0.573 52.248 53.050 -0.382 0.000 0.824 77 N CB 1.712 40.081 38.487 -0.197 0.000 1.551 77 N HN 0.777 nan 8.380 nan 0.000 0.475 78 K N 1.820 122.026 120.400 -0.324 0.000 2.147 78 K HA -0.059 4.261 4.320 0.000 0.000 0.205 78 K C 0.534 177.030 176.600 -0.173 0.000 1.049 78 K CA 1.552 57.712 56.287 -0.210 0.000 0.936 78 K CB 0.135 32.615 32.500 -0.034 0.000 0.722 78 K HN 0.431 nan 8.250 nan 0.000 0.446 79 D N 0.046 120.358 120.400 -0.146 0.000 2.347 79 D HA -0.009 4.631 4.640 0.000 0.000 0.213 79 D C 1.057 177.290 176.300 -0.111 0.000 0.985 79 D CA 0.984 54.923 54.000 -0.101 0.000 0.879 79 D CB 0.386 41.144 40.800 -0.071 0.000 0.919 79 D HN 0.337 nan 8.370 nan 0.000 0.526 80 T N -0.088 114.367 114.554 -0.165 0.000 2.988 80 T HA 0.008 4.358 4.350 0.000 0.000 0.240 80 T C 1.359 175.970 174.700 -0.149 0.000 1.014 80 T CA 0.228 62.244 62.100 -0.141 0.000 1.155 80 T CB 0.062 68.845 68.868 -0.142 0.000 0.872 80 T HN 0.129 nan 8.240 nan 0.000 0.440 81 c N 4.252 122.697 118.600 -0.258 0.000 2.645 81 c HA 0.453 5.023 4.570 0.000 0.000 0.451 81 c C 0.632 174.672 174.090 -0.083 0.000 1.018 81 c CA -1.243 54.973 56.329 -0.188 0.000 1.180 81 c CB -2.560 39.743 42.510 -0.346 0.000 1.563 81 c HN 0.424 nan 8.230 nan 0.000 0.551 82 L N 3.180 124.378 121.223 -0.041 0.000 2.439 82 L HA 0.341 4.681 4.340 0.000 0.000 0.261 82 L C -2.070 174.818 176.870 0.030 0.000 1.153 82 L CA -1.687 53.149 54.840 -0.006 0.000 0.808 82 L CB 0.339 42.392 42.059 -0.011 0.000 1.126 82 L HN 0.137 nan 8.230 nan 0.000 0.460 83 P HA 0.049 nan 4.420 nan 0.000 0.270 83 P C -0.829 176.518 177.300 0.079 0.000 1.242 83 P CA -0.311 62.831 63.100 0.070 0.000 0.768 83 P CB 0.363 32.102 31.700 0.065 0.000 0.820 84 K N 3.382 123.828 120.400 0.076 0.000 2.511 84 K HA 0.062 4.382 4.320 0.000 0.000 0.280 84 K C 1.439 178.080 176.600 0.068 0.000 1.008 84 K CA 0.128 56.451 56.287 0.060 0.000 1.050 84 K CB 0.204 32.735 32.500 0.052 0.000 0.889 84 K HN 0.438 nan 8.250 nan 0.000 0.484 85 A N 4.878 127.725 122.820 0.045 0.000 1.915 85 A HA -0.275 4.045 4.320 0.000 0.000 0.220 85 A C 1.424 179.015 177.584 0.012 0.000 1.198 85 A CA 2.230 54.288 52.037 0.035 0.000 0.647 85 A CB -0.456 18.556 19.000 0.019 0.000 0.825 85 A HN 0.965 nan 8.150 nan 0.000 0.456 86 D N 0.027 120.429 120.400 0.003 0.000 2.120 86 D HA 0.162 4.802 4.640 0.000 0.000 0.202 86 D C 1.270 177.549 176.300 -0.034 0.000 0.972 86 D CA 0.942 54.929 54.000 -0.022 0.000 0.837 86 D CB -0.960 39.834 40.800 -0.011 0.000 0.989 86 D HN 0.508 nan 8.370 nan 0.000 0.469 87 A N 1.403 124.231 122.820 0.014 0.000 2.422 87 A HA 0.094 4.414 4.320 0.000 0.000 0.299 87 A C 0.624 178.211 177.584 0.005 0.000 0.872 87 A CA 0.642 52.706 52.037 0.044 0.000 1.207 87 A CB -0.332 18.733 19.000 0.109 0.000 0.708 87 A HN 0.284 nan 8.150 nan 0.000 0.356 88 A N 4.426 127.249 122.820 0.006 0.000 2.477 88 A HA 0.474 4.794 4.320 0.000 0.000 0.246 88 A C 0.223 177.877 177.584 0.117 0.000 1.078 88 A CA -0.187 51.837 52.037 -0.021 0.000 0.770 88 A CB -0.092 18.912 19.000 0.006 0.000 1.011 88 A HN 0.860 nan 8.150 nan 0.000 0.494 89 H N 2.022 121.107 119.070 0.025 0.000 2.562 89 H HA 0.410 4.966 4.556 0.000 0.000 0.314 89 H C 0.162 175.508 175.328 0.031 0.000 1.079 89 H CA -0.042 56.024 56.048 0.030 0.000 1.349 89 H CB 0.587 30.364 29.762 0.025 0.000 1.432 89 H HN 0.614 nan 8.280 nan 0.000 0.479 90 R N 1.734 122.329 120.500 0.159 0.000 2.589 90 R HA 0.414 4.754 4.340 0.000 0.000 0.293 90 R C -0.428 175.916 176.300 0.073 0.000 0.963 90 R CA -0.824 55.337 56.100 0.102 0.000 0.905 90 R CB 1.427 31.785 30.300 0.098 0.000 1.144 90 R HN 0.429 nan 8.270 nan 0.000 0.459 91 T N 2.307 116.891 114.554 0.049 0.000 2.733 91 T HA 0.327 4.677 4.350 0.000 0.000 0.294 91 T C -0.307 174.391 174.700 -0.003 0.000 0.956 91 T CA -0.233 61.876 62.100 0.015 0.000 0.987 91 T CB 0.118 68.993 68.868 0.011 0.000 0.920 91 T HN 0.545 nan 8.240 nan 0.000 0.470 92 c N 2.411 120.982 118.600 -0.048 0.000 2.848 92 c HA 0.854 5.424 4.570 0.000 0.000 0.317 92 c C 0.451 174.408 174.090 -0.221 0.000 1.260 92 c CA -0.818 55.443 56.329 -0.114 0.000 1.656 92 c CB 2.009 44.447 42.510 -0.121 0.000 2.174 92 c HN 0.767 nan 8.230 nan 0.000 0.479 93 T N 0.918 115.325 114.554 -0.244 0.000 2.876 93 T HA 0.759 5.109 4.350 0.000 0.000 0.289 93 T C -0.587 173.926 174.700 -0.311 0.000 1.014 93 T CA -0.162 61.800 62.100 -0.230 0.000 0.986 93 T CB 1.788 70.589 68.868 -0.111 0.000 1.021 93 T HN 0.912 nan 8.240 nan 0.000 0.458 94 T N 1.225 115.602 114.554 -0.294 0.000 2.853 94 T HA 0.621 4.971 4.350 0.000 0.000 0.311 94 T C -1.829 172.831 174.700 -0.067 0.000 1.307 94 T CA -0.415 61.555 62.100 -0.217 0.000 1.019 94 T CB 1.383 69.987 68.868 -0.439 0.000 1.264 94 T HN 0.322 nan 8.240 nan 0.000 0.497 95 V N 3.564 123.490 119.914 0.020 0.000 2.407 95 V HA 0.526 4.646 4.120 0.000 0.000 0.291 95 V C -0.262 175.914 176.094 0.137 0.000 1.018 95 V CA -0.659 61.684 62.300 0.072 0.000 0.842 95 V CB 1.580 33.436 31.823 0.055 0.000 0.996 95 V HN 0.777 nan 8.190 nan 0.000 0.426 96 V N 6.162 126.191 119.914 0.191 0.000 2.364 96 V HA 0.400 4.520 4.120 0.000 0.000 0.272 96 V C -0.360 175.935 176.094 0.335 0.000 1.036 96 V CA -0.437 62.006 62.300 0.238 0.000 0.880 96 V CB 1.220 33.163 31.823 0.201 0.000 0.991 96 V HN 0.682 nan 8.190 nan 0.000 0.460 97 F N 4.781 124.801 119.950 0.117 0.000 2.421 97 F HA 0.651 5.178 4.527 -0.000 0.000 0.337 97 F C -0.001 175.861 175.800 0.103 0.000 1.105 97 F CA -0.754 57.292 58.000 0.077 0.000 1.049 97 F CB 1.362 40.376 39.000 0.024 0.000 1.139 97 F HN 0.602 nan 8.300 nan 0.000 0.479 98 E N 5.087 124.871 120.200 -0.693 0.000 2.241 98 E HA 0.276 4.626 4.350 0.000 0.000 0.263 98 E C -1.127 174.908 176.600 -0.941 0.000 0.882 98 E CA -0.844 55.213 56.400 -0.571 0.000 0.769 98 E CB 0.964 30.609 29.700 -0.091 0.000 1.185 98 E HN 0.782 nan 8.360 nan 0.000 0.415 99 N N 3.940 122.172 118.700 -0.779 0.000 2.547 99 N HA 0.167 4.907 4.740 0.000 0.000 0.301 99 N C 0.715 176.097 175.510 -0.214 0.000 1.328 99 N CA -0.214 52.541 53.050 -0.493 0.000 0.932 99 N CB 0.139 38.489 38.487 -0.229 0.000 1.104 99 N HN 0.509 nan 8.380 nan 0.000 0.548 100 L N -1.658 119.500 121.223 -0.110 0.000 2.168 100 L HA 0.080 4.420 4.340 0.000 0.000 0.203 100 L C 1.959 178.797 176.870 -0.053 0.000 1.078 100 L CA 0.779 55.582 54.840 -0.063 0.000 0.780 100 L CB -0.552 41.488 42.059 -0.030 0.000 0.939 100 L HN 0.416 nan 8.230 nan 0.000 0.451 101 Q N 0.434 120.201 119.800 -0.055 0.000 2.508 101 Q HA -0.023 4.317 4.340 0.000 0.000 0.214 101 Q C 1.660 177.633 176.000 -0.045 0.000 0.979 101 Q CA 1.154 56.932 55.803 -0.042 0.000 0.911 101 Q CB -0.184 28.526 28.738 -0.048 0.000 0.969 101 Q HN 0.573 nan 8.270 nan 0.000 0.504 102 G N 0.535 109.295 108.800 -0.067 0.000 2.299 102 G HA2 -0.328 3.632 3.960 0.000 0.000 0.237 102 G HA3 -0.328 3.632 3.960 0.000 0.000 0.237 102 G C -0.184 174.675 174.900 -0.068 0.000 1.027 102 G CA 0.087 45.150 45.100 -0.063 0.000 0.619 102 G HN 0.579 nan 8.290 nan 0.000 0.513 103 D N 0.928 121.291 120.400 -0.062 0.000 2.378 103 D HA 0.549 5.189 4.640 0.000 0.000 0.238 103 D C 0.486 176.746 176.300 -0.066 0.000 1.180 103 D CA 0.217 54.191 54.000 -0.044 0.000 0.895 103 D CB 0.689 41.475 40.800 -0.022 0.000 1.192 103 D HN 0.561 nan 8.370 nan 0.000 0.438 104 K N -0.217 120.168 120.400 -0.026 0.000 2.433 104 K HA 0.710 5.030 4.320 0.000 0.000 0.252 104 K C -1.044 175.593 176.600 0.063 0.000 1.015 104 K CA -1.177 55.105 56.287 -0.008 0.000 0.860 104 K CB 2.057 34.554 32.500 -0.006 0.000 1.359 104 K HN 0.674 nan 8.250 nan 0.000 0.452 105 S N -0.749 115.023 115.700 0.120 0.000 2.536 105 S HA 0.562 5.032 4.470 0.000 0.000 0.271 105 S C -1.038 173.651 174.600 0.149 0.000 1.134 105 S CA -0.795 57.489 58.200 0.140 0.000 0.897 105 S CB 1.531 64.846 63.200 0.192 0.000 1.094 105 S HN 0.217 nan 8.310 nan 0.000 0.473 106 V N 2.714 122.701 119.914 0.121 0.000 2.495 106 V HA 0.712 4.832 4.120 0.000 0.000 0.298 106 V C 0.391 176.570 176.094 0.142 0.000 1.031 106 V CA -0.639 61.749 62.300 0.148 0.000 0.871 106 V CB 1.665 33.579 31.823 0.152 0.000 0.988 106 V HN 1.118 nan 8.190 nan 0.000 0.432 107 S N 4.444 120.235 115.700 0.151 0.000 2.610 107 S HA 0.589 5.059 4.470 0.000 0.000 0.273 107 S C -2.741 171.970 174.600 0.184 0.000 1.274 107 S CA -1.562 56.712 58.200 0.123 0.000 1.023 107 S CB 0.872 64.122 63.200 0.083 0.000 0.962 107 S HN 0.564 nan 8.310 nan 0.000 0.523 108 P HA 0.034 nan 4.420 nan 0.000 0.258 108 P C -0.668 176.792 177.300 0.266 0.000 1.172 108 P CA 0.163 63.366 63.100 0.172 0.000 0.762 108 P CB -0.151 31.606 31.700 0.094 0.000 0.764 109 F N 2.697 122.649 119.950 0.003 0.000 2.590 109 F HA 0.030 4.557 4.527 0.000 0.000 0.389 109 F C 1.382 177.186 175.800 0.006 0.000 1.049 109 F CA 0.520 58.522 58.000 0.004 0.000 1.199 109 F CB -0.124 38.876 39.000 -0.001 0.000 1.058 109 F HN 0.279 nan 8.300 nan 0.000 0.556 110 E N 3.225 123.463 120.200 0.064 0.000 2.261 110 E HA 0.284 4.634 4.350 0.000 0.000 0.239 110 E C -0.975 175.634 176.600 0.014 0.000 0.991 110 E CA -0.149 56.272 56.400 0.036 0.000 0.847 110 E CB 0.068 29.770 29.700 0.003 0.000 1.223 110 E HN 0.501 nan 8.360 nan 0.000 0.446 111 c N 2.454 121.088 118.600 0.058 0.000 2.443 111 c HA 0.382 4.952 4.570 0.000 0.000 0.369 111 c C 0.323 174.433 174.090 0.034 0.000 1.241 111 c CA -0.768 55.590 56.329 0.048 0.000 2.413 111 c CB 0.394 42.959 42.510 0.091 0.000 2.451 111 c HN 0.641 nan 8.230 nan 0.000 0.595 112 E N 0.952 121.168 120.200 0.027 0.000 2.101 112 E HA 0.524 4.874 4.350 0.000 0.000 0.260 112 E C -0.659 175.958 176.600 0.028 0.000 0.897 112 E CA -0.324 56.089 56.400 0.022 0.000 0.744 112 E CB 0.924 30.632 29.700 0.014 0.000 1.140 112 E HN 0.684 nan 8.360 nan 0.000 0.419 113 A N 3.503 126.340 122.820 0.028 0.000 2.473 113 A HA 0.422 4.742 4.320 0.000 0.000 0.282 113 A C 0.428 178.025 177.584 0.022 0.000 1.163 113 A CA 0.211 52.264 52.037 0.027 0.000 0.827 113 A CB -0.115 18.899 19.000 0.024 0.000 1.098 113 A HN 0.799 nan 8.150 nan 0.000 0.515 114 A N 0.000 122.834 122.820 0.023 0.000 2.254 114 A HA 0.000 4.320 4.320 0.000 0.000 0.244 114 A CA 0.000 52.048 52.037 0.019 0.000 0.836 114 A CB 0.000 19.012 19.000 0.021 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486