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 1gd7_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTPLEAFQIL DLRVGRVLRA EPHEKARKPS YKLWVDLGPL GVKQSSAQIT DATA SEQUENCE ELYRPEDLVG RLVVCAVNLG AKRVAGFLSE VLVLGVPDEA GRVVLLAPDR DATA SEQUENCE EVPLGGKVF 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 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 T N 2.431 117.003 114.554 0.029 0.000 2.749 2 T HA 0.223 4.573 4.350 -0.000 0.000 0.295 2 T C -2.079 172.650 174.700 0.048 0.000 0.936 2 T CA -1.205 60.914 62.100 0.033 0.000 1.060 2 T CB 1.671 70.558 68.868 0.032 0.000 0.904 2 T HN -0.000 nan 8.240 nan 0.000 0.500 3 P HA -0.143 nan 4.420 nan 0.000 0.218 3 P C 1.617 178.976 177.300 0.099 0.000 1.150 3 P CA 0.509 63.644 63.100 0.058 0.000 0.841 3 P CB 0.150 31.869 31.700 0.031 0.000 0.784 4 L N 0.146 121.419 121.223 0.082 0.000 2.027 4 L HA -0.166 4.174 4.340 -0.000 0.000 0.206 4 L C 1.720 178.715 176.870 0.208 0.000 1.074 4 L CA 2.264 57.180 54.840 0.127 0.000 0.745 4 L CB -1.091 41.011 42.059 0.072 0.000 0.898 4 L HN 0.033 nan 8.230 nan 0.000 0.433 5 E N -0.068 120.207 120.200 0.124 0.000 2.152 5 E HA -0.095 4.255 4.350 -0.000 0.000 0.192 5 E C 2.217 178.867 176.600 0.084 0.000 0.983 5 E CA 1.074 57.530 56.400 0.094 0.000 0.818 5 E CB -0.131 29.602 29.700 0.055 0.000 0.758 5 E HN 0.604 nan 8.360 nan 0.000 0.467 6 A N 0.885 123.763 122.820 0.097 0.000 1.933 6 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 6 A C 1.974 179.620 177.584 0.104 0.000 1.175 6 A CA 1.038 53.123 52.037 0.079 0.000 0.628 6 A CB -0.673 18.373 19.000 0.077 0.000 0.814 6 A HN 0.376 nan 8.150 nan 0.000 0.444 7 F N 1.061 121.019 119.950 0.014 0.000 2.102 7 F HA -0.215 4.312 4.527 -0.000 0.000 0.298 7 F C 2.363 178.177 175.800 0.024 0.000 1.105 7 F CA 2.274 60.286 58.000 0.020 0.000 1.239 7 F CB -0.554 38.459 39.000 0.023 0.000 0.991 7 F HN 0.346 nan 8.300 nan 0.000 0.474 8 Q N 0.202 119.911 119.800 -0.153 0.000 2.119 8 Q HA -0.107 4.233 4.340 -0.000 0.000 0.201 8 Q C 2.370 178.266 176.000 -0.174 0.000 0.972 8 Q CA 1.936 57.593 55.803 -0.244 0.000 0.847 8 Q CB -0.170 28.549 28.738 -0.032 0.000 0.903 8 Q HN 0.509 nan 8.270 nan 0.000 0.433 9 I N 0.432 120.949 120.570 -0.089 0.000 2.333 9 I HA -0.113 4.057 4.170 -0.000 0.000 0.246 9 I C 1.140 177.211 176.117 -0.077 0.000 1.106 9 I CA 0.183 61.445 61.300 -0.063 0.000 1.411 9 I CB 0.062 38.047 38.000 -0.025 0.000 1.082 9 I HN 0.182 nan 8.210 nan 0.000 0.420 10 L N 2.197 123.373 121.223 -0.078 0.000 2.499 10 L HA -0.057 4.283 4.340 -0.000 0.000 0.273 10 L C -0.357 176.450 176.870 -0.105 0.000 1.195 10 L CA 0.377 55.176 54.840 -0.068 0.000 0.882 10 L CB 0.252 42.289 42.059 -0.036 0.000 1.133 10 L HN 0.139 nan 8.230 nan 0.000 0.483 11 D N 5.527 125.881 120.400 -0.076 0.000 2.441 11 D HA 0.357 4.997 4.640 -0.000 0.000 0.231 11 D C -0.859 175.403 176.300 -0.063 0.000 1.073 11 D CA -0.236 53.717 54.000 -0.078 0.000 0.850 11 D CB 0.826 41.589 40.800 -0.061 0.000 1.062 11 D HN 0.287 nan 8.370 nan 0.000 0.524 12 L N 4.410 125.591 121.223 -0.070 0.000 2.296 12 L HA 0.608 4.948 4.340 -0.000 0.000 0.286 12 L C 0.433 177.262 176.870 -0.070 0.000 1.023 12 L CA -0.860 53.945 54.840 -0.058 0.000 0.812 12 L CB 1.238 43.270 42.059 -0.045 0.000 1.223 12 L HN 0.155 nan 8.230 nan 0.000 0.421 13 R N 2.250 122.714 120.500 -0.060 0.000 2.867 13 R HA 0.635 4.974 4.340 -0.000 0.000 0.268 13 R C -1.144 175.122 176.300 -0.057 0.000 1.014 13 R CA -0.949 55.114 56.100 -0.063 0.000 0.946 13 R CB 2.278 32.550 30.300 -0.047 0.000 1.208 13 R HN 0.230 nan 8.270 nan 0.000 0.477 14 V N 0.823 120.702 119.914 -0.059 0.000 2.427 14 V HA 0.710 4.830 4.120 -0.000 0.000 0.286 14 V C 0.556 176.632 176.094 -0.030 0.000 1.034 14 V CA -0.269 62.003 62.300 -0.047 0.000 0.893 14 V CB 1.595 33.386 31.823 -0.053 0.000 0.982 14 V HN 0.918 nan 8.190 nan 0.000 0.452 15 G N 3.935 112.722 108.800 -0.022 0.000 2.730 15 G HA2 0.721 4.681 3.960 -0.000 0.000 0.289 15 G HA3 0.721 4.681 3.960 -0.000 0.000 0.289 15 G C -1.314 173.584 174.900 -0.003 0.000 1.341 15 G CA -0.925 44.169 45.100 -0.009 0.000 0.932 15 G HN 0.637 nan 8.290 nan 0.000 0.481 16 R N 0.252 120.757 120.500 0.009 0.000 2.480 16 R HA 0.539 4.879 4.340 -0.000 0.000 0.306 16 R C -0.960 175.357 176.300 0.029 0.000 0.958 16 R CA -0.509 55.599 56.100 0.013 0.000 0.861 16 R CB 1.835 32.143 30.300 0.012 0.000 1.171 16 R HN 0.314 nan 8.270 nan 0.000 0.445 17 V N 6.898 126.828 119.914 0.027 0.000 2.521 17 V HA 0.034 4.154 4.120 -0.000 0.000 0.286 17 V C 1.042 177.167 176.094 0.053 0.000 1.034 17 V CA 0.376 62.706 62.300 0.050 0.000 1.045 17 V CB 1.147 32.989 31.823 0.032 0.000 0.974 17 V HN 0.840 nan 8.190 nan 0.000 0.480 18 L N 4.374 125.647 121.223 0.083 0.000 2.672 18 L HA 0.396 4.736 4.340 -0.000 0.000 0.236 18 L C 0.914 177.807 176.870 0.037 0.000 1.092 18 L CA 0.246 55.116 54.840 0.050 0.000 0.887 18 L CB 0.311 42.397 42.059 0.044 0.000 1.168 18 L HN 0.579 nan 8.230 nan 0.000 0.502 19 R N 0.649 121.217 120.500 0.113 0.000 2.535 19 R HA 0.677 5.017 4.340 -0.000 0.000 0.274 19 R C -1.906 174.543 176.300 0.248 0.000 1.090 19 R CA -0.287 55.868 56.100 0.091 0.000 0.930 19 R CB 2.148 32.390 30.300 -0.098 0.000 1.223 19 R HN -0.068 nan 8.270 nan 0.000 0.441 20 A N 3.537 126.420 122.820 0.104 0.000 2.381 20 A HA 0.620 4.940 4.320 -0.000 0.000 0.299 20 A C -1.387 176.189 177.584 -0.014 0.000 1.049 20 A CA -0.571 51.493 52.037 0.045 0.000 0.715 20 A CB 1.840 20.756 19.000 -0.140 0.000 1.222 20 A HN 0.775 nan 8.150 nan 0.000 0.428 21 E N 1.805 122.041 120.200 0.060 0.000 2.356 21 E HA 0.492 4.842 4.350 -0.000 0.000 0.275 21 E C -2.922 173.757 176.600 0.132 0.000 0.904 21 E CA -2.024 54.411 56.400 0.057 0.000 0.757 21 E CB 2.928 32.703 29.700 0.125 0.000 1.232 21 E HN 0.376 nan 8.360 nan 0.000 0.442 22 P HA -0.041 nan 4.420 nan 0.000 0.262 22 P C -0.772 176.641 177.300 0.190 0.000 1.199 22 P CA 0.230 63.493 63.100 0.271 0.000 0.763 22 P CB 0.255 32.068 31.700 0.188 0.000 0.790 23 H N 3.514 122.606 119.070 0.037 0.000 2.638 23 H HA 0.044 4.600 4.556 -0.000 0.000 0.232 23 H C 1.090 176.401 175.328 -0.027 0.000 1.756 23 H CA -0.379 55.634 56.048 -0.059 0.000 1.234 23 H CB -0.574 29.115 29.762 -0.121 0.000 1.616 23 H HN 0.445 nan 8.280 nan 0.000 0.510 24 E N 0.254 120.516 120.200 0.103 0.000 2.209 24 E HA -0.187 4.163 4.350 -0.000 0.000 0.196 24 E C 1.470 178.053 176.600 -0.028 0.000 0.993 24 E CA 1.032 57.446 56.400 0.022 0.000 0.819 24 E CB 0.101 29.827 29.700 0.043 0.000 0.745 24 E HN 0.272 nan 8.360 nan 0.000 0.477 25 K N 0.643 121.044 120.400 0.002 0.000 2.283 25 K HA 0.061 4.381 4.320 -0.000 0.000 0.202 25 K C 0.713 177.213 176.600 -0.167 0.000 1.048 25 K CA 0.652 56.922 56.287 -0.029 0.000 0.948 25 K CB -0.030 32.519 32.500 0.082 0.000 0.742 25 K HN 0.232 nan 8.250 nan 0.000 0.458 26 A N 1.511 124.069 122.820 -0.436 0.000 2.388 26 A HA 0.086 4.406 4.320 -0.000 0.000 0.257 26 A C 1.165 178.613 177.584 -0.227 0.000 1.095 26 A CA -0.225 51.538 52.037 -0.457 0.000 0.791 26 A CB 0.633 19.138 19.000 -0.826 0.000 1.029 26 A HN 0.272 nan 8.150 nan 0.000 0.489 27 R N 1.545 121.956 120.500 -0.150 0.000 2.070 27 R HA -0.091 4.249 4.340 -0.000 0.000 0.232 27 R C 0.677 176.921 176.300 -0.093 0.000 1.138 27 R CA 1.778 57.822 56.100 -0.094 0.000 0.936 27 R CB -0.166 30.095 30.300 -0.065 0.000 0.839 27 R HN 0.638 nan 8.270 nan 0.000 0.429 28 K N 2.488 122.830 120.400 -0.097 0.000 2.276 28 K HA 0.201 4.521 4.320 -0.000 0.000 0.285 28 K C -2.217 174.317 176.600 -0.111 0.000 1.062 28 K CA -2.287 53.949 56.287 -0.084 0.000 0.918 28 K CB 1.145 33.606 32.500 -0.064 0.000 1.055 28 K HN 0.100 nan 8.250 nan 0.000 0.477 29 P HA -0.118 nan 4.420 nan 0.000 0.259 29 P C -1.080 176.116 177.300 -0.173 0.000 1.163 29 P CA 0.405 63.424 63.100 -0.135 0.000 0.760 29 P CB 0.589 32.215 31.700 -0.122 0.000 0.762 30 S N 2.351 117.936 115.700 -0.192 0.000 2.672 30 S HA 0.620 5.090 4.470 -0.000 0.000 0.271 30 S C -1.449 173.062 174.600 -0.149 0.000 1.171 30 S CA -0.881 57.207 58.200 -0.186 0.000 0.817 30 S CB 1.135 64.324 63.200 -0.017 0.000 1.150 30 S HN 0.380 nan 8.310 nan 0.000 0.478 31 Y N -0.012 120.305 120.300 0.029 0.000 2.485 31 Y HA 0.578 5.128 4.550 -0.000 0.000 0.345 31 Y C -0.078 175.721 175.900 -0.168 0.000 0.998 31 Y CA -1.148 56.938 58.100 -0.023 0.000 1.059 31 Y CB 2.058 40.514 38.460 -0.007 0.000 1.234 31 Y HN 0.517 nan 8.280 nan 0.000 0.461 32 K N 3.411 123.715 120.400 -0.159 0.000 2.276 32 K HA 0.478 4.798 4.320 -0.000 0.000 0.285 32 K C -1.260 175.137 176.600 -0.339 0.000 1.062 32 K CA -0.028 55.802 56.287 -0.761 0.000 0.918 32 K CB 0.649 32.418 32.500 -1.219 0.000 1.055 32 K HN 0.431 nan 8.250 nan 0.000 0.477 33 L N 2.593 123.627 121.223 -0.315 0.000 2.354 33 L HA 0.526 4.866 4.340 -0.000 0.000 0.269 33 L C -0.767 176.028 176.870 -0.125 0.000 1.005 33 L CA -0.912 53.904 54.840 -0.040 0.000 0.819 33 L CB 1.548 43.616 42.059 0.015 0.000 1.311 33 L HN 0.489 nan 8.230 nan 0.000 0.423 34 W N 2.777 124.115 121.300 0.064 0.000 2.424 34 W HA 0.533 5.193 4.660 0.000 0.000 0.318 34 W C -1.217 175.318 176.519 0.026 0.000 1.016 34 W CA -0.542 56.840 57.345 0.063 0.000 1.268 34 W CB 2.154 31.645 29.460 0.051 0.000 1.297 34 W HN 0.089 nan 8.180 nan 0.000 0.428 35 V N 2.795 122.797 119.914 0.148 0.000 2.417 35 V HA 0.071 4.191 4.120 -0.000 0.000 0.291 35 V C -0.039 176.099 176.094 0.074 0.000 1.024 35 V CA -0.535 61.817 62.300 0.087 0.000 0.861 35 V CB 1.815 33.658 31.823 0.032 0.000 0.985 35 V HN 0.332 nan 8.190 nan 0.000 0.436 36 D N 4.519 124.956 120.400 0.062 0.000 2.339 36 D HA 0.249 4.888 4.640 -0.000 0.000 0.241 36 D C 0.123 176.436 176.300 0.022 0.000 1.183 36 D CA 0.044 54.070 54.000 0.044 0.000 0.859 36 D CB 1.057 41.879 40.800 0.037 0.000 1.067 36 D HN 0.481 nan 8.370 nan 0.000 0.484 37 L N 4.092 125.325 121.223 0.016 0.000 3.034 37 L HA 0.317 4.657 4.340 -0.000 0.000 0.245 37 L C 1.742 178.613 176.870 0.001 0.000 1.295 37 L CA -0.236 54.605 54.840 0.002 0.000 1.068 37 L CB -0.058 41.998 42.059 -0.004 0.000 1.426 37 L HN 0.720 nan 8.230 nan 0.000 0.531 38 G N 1.340 110.142 108.800 0.005 0.000 2.672 38 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.332 38 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.332 38 G C -1.193 173.708 174.900 0.003 0.000 1.213 38 G CA 0.517 45.619 45.100 0.004 0.000 0.980 38 G HN 0.362 nan 8.290 nan 0.000 0.548 39 P HA 0.056 nan 4.420 nan 0.000 0.219 39 P C 1.962 179.261 177.300 -0.001 0.000 1.146 39 P CA 1.230 64.330 63.100 0.000 0.000 0.808 39 P CB -0.159 31.541 31.700 -0.001 0.000 0.779 40 L N -2.953 118.268 121.223 -0.003 0.000 2.554 40 L HA 0.186 4.526 4.340 -0.000 0.000 0.226 40 L C 1.487 178.357 176.870 -0.000 0.000 1.137 40 L CA 0.360 55.197 54.840 -0.005 0.000 0.863 40 L CB -1.143 40.910 42.059 -0.010 0.000 0.985 40 L HN 0.115 nan 8.230 nan 0.000 0.451 41 G N 0.199 109.003 108.800 0.006 0.000 2.553 41 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.242 41 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.242 41 G C -0.332 174.583 174.900 0.025 0.000 1.277 41 G CA -0.409 44.700 45.100 0.015 0.000 0.910 41 G HN -0.081 nan 8.290 nan 0.000 0.576 42 V N 2.232 122.169 119.914 0.040 0.000 2.432 42 V HA 0.621 4.741 4.120 -0.000 0.000 0.275 42 V C 0.097 176.217 176.094 0.044 0.000 1.043 42 V CA -0.321 62.019 62.300 0.068 0.000 0.925 42 V CB 1.477 33.373 31.823 0.120 0.000 0.985 42 V HN 0.646 nan 8.190 nan 0.000 0.466 43 K N 4.010 124.426 120.400 0.026 0.000 2.378 43 K HA 0.523 4.843 4.320 -0.000 0.000 0.252 43 K C -0.598 175.954 176.600 -0.080 0.000 0.931 43 K CA -0.619 55.648 56.287 -0.033 0.000 0.794 43 K CB 2.591 35.068 32.500 -0.038 0.000 1.181 43 K HN 0.668 nan 8.250 nan 0.000 0.425 44 Q N 0.402 120.086 119.800 -0.194 0.000 2.256 44 Q HA 0.460 4.800 4.340 -0.000 0.000 0.232 44 Q C -0.511 175.377 176.000 -0.186 0.000 0.965 44 Q CA -0.283 55.319 55.803 -0.334 0.000 0.908 44 Q CB 1.485 29.820 28.738 -0.671 0.000 1.209 44 Q HN 0.532 nan 8.270 nan 0.000 0.489 45 S N 0.052 115.717 115.700 -0.058 0.000 2.560 45 S HA 0.274 4.744 4.470 -0.000 0.000 0.283 45 S C -1.721 172.936 174.600 0.096 0.000 1.141 45 S CA -0.653 57.558 58.200 0.018 0.000 0.902 45 S CB 1.587 64.776 63.200 -0.018 0.000 1.104 45 S HN 0.455 nan 8.310 nan 0.000 0.454 46 S N 2.961 118.731 115.700 0.116 0.000 2.422 46 S HA 0.774 5.244 4.470 -0.000 0.000 0.308 46 S C -0.328 174.310 174.600 0.064 0.000 1.097 46 S CA -0.120 58.136 58.200 0.094 0.000 1.099 46 S CB 0.471 63.808 63.200 0.228 0.000 0.976 46 S HN 1.181 nan 8.310 nan 0.000 0.471 47 A N 4.577 127.425 122.820 0.046 0.000 2.330 47 A HA 0.517 4.837 4.320 -0.000 0.000 0.313 47 A C -0.266 177.307 177.584 -0.017 0.000 1.124 47 A CA -0.684 51.366 52.037 0.021 0.000 0.774 47 A CB 1.018 20.031 19.000 0.021 0.000 1.198 47 A HN 0.826 nan 8.150 nan 0.000 0.465 48 Q N 2.067 121.846 119.800 -0.035 0.000 3.247 48 Q HA 0.256 4.596 4.340 -0.000 0.000 0.326 48 Q C 0.191 176.151 176.000 -0.066 0.000 1.402 48 Q CA 0.178 55.935 55.803 -0.077 0.000 0.994 48 Q CB -0.451 28.257 28.738 -0.050 0.000 1.647 48 Q HN 0.743 nan 8.270 nan 0.000 0.523 49 I N -2.722 117.800 120.570 -0.080 0.000 3.424 49 I HA 0.226 4.396 4.170 -0.000 0.000 0.339 49 I C 1.086 177.248 176.117 0.075 0.000 1.549 49 I CA -0.305 61.024 61.300 0.047 0.000 1.049 49 I CB 0.193 38.200 38.000 0.011 0.000 1.439 49 I HN 0.084 nan 8.210 nan 0.000 0.500 50 T N -2.088 112.334 114.554 -0.220 0.000 3.023 50 T HA 0.101 4.451 4.350 -0.000 0.000 0.266 50 T C 0.597 175.303 174.700 0.009 0.000 1.093 50 T CA 0.543 62.463 62.100 -0.301 0.000 1.129 50 T CB -0.357 68.222 68.868 -0.481 0.000 0.899 50 T HN 0.588 nan 8.240 nan 0.000 0.491 51 E N 1.361 121.578 120.200 0.029 0.000 2.167 51 E HA 0.597 4.946 4.350 -0.000 0.000 0.284 51 E C 0.235 176.862 176.600 0.045 0.000 1.016 51 E CA -0.365 56.052 56.400 0.029 0.000 0.817 51 E CB 1.112 30.818 29.700 0.010 0.000 1.080 51 E HN 0.229 nan 8.360 nan 0.000 0.397 52 L N 1.051 122.243 121.223 -0.052 0.000 3.014 52 L HA -0.261 4.079 4.340 -0.000 0.000 0.435 52 L C -0.694 175.849 176.870 -0.544 0.000 0.715 52 L CA 0.956 55.621 54.840 -0.291 0.000 2.878 52 L CB -1.315 40.521 42.059 -0.372 0.000 0.884 52 L HN 0.582 nan 8.230 nan 0.000 0.685 53 Y N 0.125 120.491 120.300 0.109 0.000 2.442 53 Y HA 0.689 5.239 4.550 -0.000 0.000 0.344 53 Y C 0.437 176.473 175.900 0.226 0.000 0.976 53 Y CA -0.949 57.239 58.100 0.147 0.000 1.040 53 Y CB 1.312 39.876 38.460 0.172 0.000 1.228 53 Y HN -0.137 nan 8.280 nan 0.000 0.451 54 R N 2.715 123.354 120.500 0.232 0.000 2.604 54 R HA 0.358 4.698 4.340 -0.000 0.000 0.287 54 R C -2.125 174.137 176.300 -0.064 0.000 0.970 54 R CA -2.532 53.642 56.100 0.123 0.000 0.946 54 R CB 1.253 31.592 30.300 0.064 0.000 1.127 54 R HN 0.363 nan 8.270 nan 0.000 0.473 55 P HA -0.217 nan 4.420 nan 0.000 0.218 55 P C 0.398 177.600 177.300 -0.163 0.000 1.154 55 P CA 1.522 64.374 63.100 -0.414 0.000 0.872 55 P CB 0.414 31.875 31.700 -0.398 0.000 0.790 56 E N -0.795 119.351 120.200 -0.090 0.000 2.153 56 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 56 E C 1.673 178.266 176.600 -0.012 0.000 0.988 56 E CA 1.206 57.581 56.400 -0.042 0.000 0.811 56 E CB -0.845 28.841 29.700 -0.024 0.000 0.746 56 E HN 0.390 nan 8.360 nan 0.000 0.466 57 D N 0.141 120.550 120.400 0.014 0.000 2.162 57 D HA -0.055 4.585 4.640 -0.000 0.000 0.203 57 D C 1.986 178.327 176.300 0.068 0.000 0.967 57 D CA 0.666 54.702 54.000 0.060 0.000 0.840 57 D CB -0.035 40.835 40.800 0.117 0.000 0.972 57 D HN 0.210 nan 8.370 nan 0.000 0.482 58 L N 1.005 122.254 121.223 0.044 0.000 2.093 58 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 58 L C 0.889 177.761 176.870 0.004 0.000 1.085 58 L CA 0.297 55.148 54.840 0.017 0.000 0.755 58 L CB -0.357 41.686 42.059 -0.027 0.000 0.904 58 L HN -0.180 nan 8.230 nan 0.000 0.435 59 V N 1.495 121.404 119.914 -0.009 0.000 2.509 59 V HA 0.126 4.246 4.120 -0.000 0.000 0.297 59 V C 1.330 177.427 176.094 0.005 0.000 1.014 59 V CA 1.201 63.499 62.300 -0.004 0.000 1.127 59 V CB -0.001 31.811 31.823 -0.019 0.000 0.925 59 V HN 0.671 nan 8.190 nan 0.000 0.480 60 G N 4.046 112.852 108.800 0.009 0.000 2.176 60 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.253 60 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.253 60 G C 0.364 175.271 174.900 0.013 0.000 0.979 60 G CA 0.355 45.461 45.100 0.009 0.000 0.641 60 G HN 0.827 nan 8.290 nan 0.000 0.530 61 R N 0.293 120.801 120.500 0.014 0.000 2.404 61 R HA 0.671 5.011 4.340 -0.000 0.000 0.291 61 R C 0.444 176.747 176.300 0.005 0.000 1.025 61 R CA -0.809 55.300 56.100 0.015 0.000 0.991 61 R CB 0.328 30.641 30.300 0.021 0.000 1.053 61 R HN 0.181 nan 8.270 nan 0.000 0.479 62 L N 4.243 125.469 121.223 0.004 0.000 2.349 62 L HA 0.368 4.708 4.340 -0.000 0.000 0.275 62 L C -0.408 176.454 176.870 -0.014 0.000 1.115 62 L CA -0.471 54.367 54.840 -0.004 0.000 0.820 62 L CB 1.465 43.522 42.059 -0.004 0.000 1.135 62 L HN 0.457 nan 8.230 nan 0.000 0.445 63 V N 3.118 123.020 119.914 -0.021 0.000 3.130 63 V HA 0.449 4.569 4.120 -0.000 0.000 0.310 63 V C -0.754 175.321 176.094 -0.032 0.000 1.158 63 V CA -0.739 61.541 62.300 -0.033 0.000 1.029 63 V CB 3.063 34.861 31.823 -0.041 0.000 1.057 63 V HN 0.428 nan 8.190 nan 0.000 0.436 64 V N 2.464 122.357 119.914 -0.035 0.000 2.448 64 V HA 0.712 4.832 4.120 -0.000 0.000 0.295 64 V C -0.569 175.505 176.094 -0.033 0.000 1.025 64 V CA -0.129 62.150 62.300 -0.035 0.000 0.859 64 V CB 1.014 32.816 31.823 -0.035 0.000 0.988 64 V HN 1.059 nan 8.190 nan 0.000 0.431 65 C N 4.959 124.239 119.300 -0.033 0.000 2.779 65 C HA 0.899 5.359 4.460 -0.000 0.000 0.314 65 C C 0.466 175.438 174.990 -0.030 0.000 1.231 65 C CA -0.794 58.206 59.018 -0.030 0.000 1.652 65 C CB 1.152 28.875 27.740 -0.029 0.000 2.198 65 C HN 1.112 nan 8.230 nan 0.000 0.483 66 A N 1.296 124.101 122.820 -0.026 0.000 2.260 66 A HA 0.538 4.858 4.320 -0.000 0.000 0.312 66 A C 0.830 178.396 177.584 -0.029 0.000 1.321 66 A CA -0.124 51.898 52.037 -0.026 0.000 0.928 66 A CB 0.181 19.171 19.000 -0.018 0.000 1.158 66 A HN 1.632 nan 8.150 nan 0.000 0.542 67 V N 0.839 120.733 119.914 -0.034 0.000 2.685 67 V HA 0.003 4.123 4.120 -0.000 0.000 0.244 67 V C 1.252 177.326 176.094 -0.034 0.000 1.054 67 V CA 1.387 63.667 62.300 -0.034 0.000 1.076 67 V CB -0.580 31.223 31.823 -0.034 0.000 0.725 67 V HN 0.830 nan 8.190 nan 0.000 0.467 68 N N 1.340 120.020 118.700 -0.034 0.000 2.362 68 N HA 0.139 4.878 4.740 -0.000 0.000 0.211 68 N C 0.281 175.774 175.510 -0.028 0.000 1.170 68 N CA 0.028 53.058 53.050 -0.032 0.000 0.828 68 N CB -0.419 38.048 38.487 -0.034 0.000 1.034 68 N HN 0.506 nan 8.380 nan 0.000 0.475 69 L N 0.010 121.216 121.223 -0.028 0.000 2.439 69 L HA 0.458 4.798 4.340 -0.000 0.000 0.259 69 L C 1.227 178.080 176.870 -0.027 0.000 1.129 69 L CA -0.929 53.897 54.840 -0.024 0.000 0.803 69 L CB 0.460 42.507 42.059 -0.020 0.000 1.161 69 L HN 0.062 nan 8.230 nan 0.000 0.462 70 G N 0.393 109.178 108.800 -0.025 0.000 2.491 70 G HA2 0.354 4.314 3.960 -0.000 0.000 0.238 70 G HA3 0.354 4.314 3.960 -0.000 0.000 0.238 70 G C 0.069 174.947 174.900 -0.035 0.000 1.277 70 G CA -0.178 44.905 45.100 -0.028 0.000 0.851 70 G HN 0.802 nan 8.290 nan 0.000 0.573 71 A N 1.992 124.784 122.820 -0.045 0.000 2.407 71 A HA 0.620 4.940 4.320 -0.000 0.000 0.248 71 A C 0.536 178.089 177.584 -0.052 0.000 1.082 71 A CA -0.271 51.729 52.037 -0.061 0.000 0.785 71 A CB 0.485 19.436 19.000 -0.082 0.000 1.020 71 A HN 0.783 nan 8.150 nan 0.000 0.489 72 K N 1.679 122.047 120.400 -0.053 0.000 2.426 72 K HA 0.612 4.932 4.320 -0.000 0.000 0.251 72 K C -1.117 175.462 176.600 -0.035 0.000 0.941 72 K CA -0.880 55.388 56.287 -0.033 0.000 0.808 72 K CB 1.862 34.354 32.500 -0.014 0.000 1.265 72 K HN 0.547 nan 8.250 nan 0.000 0.432 73 R N 0.534 121.025 120.500 -0.015 0.000 2.349 73 R HA 0.434 4.774 4.340 -0.000 0.000 0.299 73 R C -0.966 175.372 176.300 0.063 0.000 1.027 73 R CA -0.443 55.659 56.100 0.005 0.000 0.958 73 R CB 1.155 31.458 30.300 0.005 0.000 1.047 73 R HN 0.471 nan 8.270 nan 0.000 0.468 74 V N 3.658 123.661 119.914 0.147 0.000 2.419 74 V HA 0.414 4.534 4.120 -0.000 0.000 0.287 74 V C -0.250 176.039 176.094 0.324 0.000 1.017 74 V CA -0.352 62.078 62.300 0.217 0.000 0.844 74 V CB 1.327 33.326 31.823 0.295 0.000 1.011 74 V HN 0.995 nan 8.190 nan 0.000 0.429 75 A N 3.932 126.844 122.820 0.153 0.000 2.610 75 A HA 0.059 4.379 4.320 -0.000 0.000 0.299 75 A C 1.869 179.601 177.584 0.246 0.000 1.487 75 A CA 1.356 53.476 52.037 0.138 0.000 0.743 75 A CB -1.473 17.523 19.000 -0.008 0.000 1.070 75 A HN 2.579 nan 8.150 nan 0.000 0.439 76 G N -2.149 106.752 108.800 0.169 0.000 2.328 76 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.256 76 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.256 76 G C 0.284 175.277 174.900 0.154 0.000 1.014 76 G CA 0.757 45.942 45.100 0.141 0.000 0.620 76 G HN 2.095 nan 8.290 nan 0.000 0.530 77 F N 2.505 122.480 119.950 0.043 0.000 2.467 77 F HA 0.590 5.117 4.527 -0.000 0.000 0.362 77 F C 0.739 176.487 175.800 -0.087 0.000 1.090 77 F CA -1.017 56.930 58.000 -0.088 0.000 1.202 77 F CB 0.595 39.394 39.000 -0.334 0.000 1.113 77 F HN 0.108 nan 8.300 nan 0.000 0.541 78 L N 6.247 127.055 121.223 -0.692 0.000 2.385 78 L HA 0.140 4.480 4.340 -0.000 0.000 0.281 78 L C 0.058 176.561 176.870 -0.610 0.000 1.106 78 L CA -0.036 54.500 54.840 -0.507 0.000 0.856 78 L CB 0.565 42.375 42.059 -0.415 0.000 1.186 78 L HN 0.639 nan 8.230 nan 0.000 0.453 79 S N 3.788 119.331 115.700 -0.262 0.000 2.415 79 S HA 0.202 4.672 4.470 -0.000 0.000 0.313 79 S C 0.844 175.362 174.600 -0.136 0.000 1.067 79 S CA -0.605 57.504 58.200 -0.152 0.000 1.099 79 S CB 0.506 63.703 63.200 -0.005 0.000 0.991 79 S HN 0.733 nan 8.310 nan 0.000 0.491 80 E N 2.780 122.883 120.200 -0.161 0.000 2.250 80 E HA 0.068 4.418 4.350 -0.000 0.000 0.192 80 E C 0.674 177.229 176.600 -0.075 0.000 0.986 80 E CA 0.388 56.718 56.400 -0.116 0.000 0.849 80 E CB 0.327 29.952 29.700 -0.126 0.000 0.797 80 E HN 0.604 nan 8.360 nan 0.000 0.482 81 V N -1.610 118.264 119.914 -0.066 0.000 3.040 81 V HA 0.490 4.610 4.120 -0.000 0.000 0.312 81 V C -0.952 175.122 176.094 -0.033 0.000 1.115 81 V CA -1.217 61.056 62.300 -0.045 0.000 0.998 81 V CB 1.866 33.665 31.823 -0.041 0.000 1.042 81 V HN -0.048 nan 8.190 nan 0.000 0.433 82 L N 2.607 123.814 121.223 -0.026 0.000 2.282 82 L HA 0.596 4.936 4.340 -0.000 0.000 0.288 82 L C -0.466 176.391 176.870 -0.022 0.000 1.033 82 L CA -0.848 53.981 54.840 -0.019 0.000 0.807 82 L CB 1.825 43.875 42.059 -0.015 0.000 1.209 82 L HN 0.562 nan 8.230 nan 0.000 0.423 83 V N 5.200 125.101 119.914 -0.022 0.000 2.385 83 V HA 0.256 4.376 4.120 -0.000 0.000 0.269 83 V C 0.405 176.481 176.094 -0.030 0.000 1.043 83 V CA -0.402 61.879 62.300 -0.031 0.000 0.906 83 V CB 1.255 33.055 31.823 -0.038 0.000 0.995 83 V HN 0.503 nan 8.190 nan 0.000 0.467 84 L N 5.028 126.234 121.223 -0.028 0.000 2.349 84 L HA 0.765 5.105 4.340 -0.000 0.000 0.275 84 L C 0.835 177.692 176.870 -0.022 0.000 1.115 84 L CA 0.266 55.095 54.840 -0.019 0.000 0.820 84 L CB 0.920 42.972 42.059 -0.012 0.000 1.135 84 L HN 0.782 nan 8.230 nan 0.000 0.445 85 G N 1.640 110.435 108.800 -0.009 0.000 2.788 85 G HA2 0.625 4.585 3.960 -0.000 0.000 0.293 85 G HA3 0.625 4.585 3.960 -0.000 0.000 0.293 85 G C -1.991 172.919 174.900 0.017 0.000 1.392 85 G CA -0.424 44.677 45.100 0.003 0.000 0.810 85 G HN 0.388 nan 8.290 nan 0.000 0.508 86 V N 1.144 121.077 119.914 0.031 0.000 2.932 86 V HA 0.742 4.862 4.120 -0.000 0.000 0.307 86 V C -2.366 173.751 176.094 0.038 0.000 1.147 86 V CA -1.912 60.406 62.300 0.030 0.000 0.951 86 V CB 2.995 34.835 31.823 0.028 0.000 1.031 86 V HN 0.683 nan 8.190 nan 0.000 0.426 87 P HA 0.294 nan 4.420 nan 0.000 0.279 87 P C -1.258 176.059 177.300 0.028 0.000 1.239 87 P CA 0.013 63.130 63.100 0.030 0.000 0.789 87 P CB 1.077 32.789 31.700 0.020 0.000 0.933 88 D N 1.736 122.153 120.400 0.029 0.000 2.469 88 D HA 0.017 4.657 4.640 -0.000 0.000 0.278 88 D C 1.281 177.590 176.300 0.014 0.000 1.231 88 D CA -0.274 53.739 54.000 0.021 0.000 1.075 88 D CB -0.019 40.792 40.800 0.019 0.000 1.121 88 D HN 0.281 nan 8.370 nan 0.000 0.571 89 E N -0.378 119.828 120.200 0.009 0.000 2.153 89 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 89 E C 1.671 178.274 176.600 0.005 0.000 0.988 89 E CA 1.449 57.853 56.400 0.006 0.000 0.811 89 E CB -0.770 28.932 29.700 0.004 0.000 0.746 89 E HN 0.546 nan 8.360 nan 0.000 0.466 90 A N 0.418 123.241 122.820 0.005 0.000 2.251 90 A HA 0.417 4.737 4.320 -0.000 0.000 0.209 90 A C 1.802 179.389 177.584 0.005 0.000 1.187 90 A CA 0.881 52.920 52.037 0.003 0.000 0.823 90 A CB -0.285 18.715 19.000 0.000 0.000 0.846 90 A HN 0.348 nan 8.150 nan 0.000 0.486 91 G N -0.530 108.275 108.800 0.009 0.000 2.199 91 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.254 91 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.254 91 G C 0.406 175.316 174.900 0.016 0.000 0.982 91 G CA 0.250 45.356 45.100 0.010 0.000 0.632 91 G HN 0.647 nan 8.290 nan 0.000 0.529 92 R N 0.099 120.610 120.500 0.020 0.000 2.590 92 R HA 0.416 4.756 4.340 -0.000 0.000 0.274 92 R C 0.517 176.852 176.300 0.057 0.000 1.061 92 R CA -0.302 55.817 56.100 0.032 0.000 1.081 92 R CB 1.070 31.386 30.300 0.026 0.000 0.984 92 R HN 0.083 nan 8.270 nan 0.000 0.448 93 V N 3.884 123.845 119.914 0.078 0.000 2.521 93 V HA 0.046 4.166 4.120 -0.000 0.000 0.286 93 V C 0.228 176.438 176.094 0.193 0.000 1.034 93 V CA 0.047 62.407 62.300 0.099 0.000 1.045 93 V CB 1.167 33.032 31.823 0.070 0.000 0.974 93 V HN 0.420 nan 8.190 nan 0.000 0.480 94 V N 7.068 127.074 119.914 0.154 0.000 2.384 94 V HA 0.375 4.495 4.120 -0.000 0.000 0.287 94 V C 0.176 176.350 176.094 0.133 0.000 1.020 94 V CA -0.561 61.869 62.300 0.217 0.000 0.850 94 V CB 1.612 33.516 31.823 0.135 0.000 0.987 94 V HN 0.646 nan 8.190 nan 0.000 0.436 95 L N 5.368 126.658 121.223 0.112 0.000 2.461 95 L HA 0.306 4.646 4.340 -0.000 0.000 0.272 95 L C 0.008 176.891 176.870 0.021 0.000 1.197 95 L CA 0.009 54.830 54.840 -0.032 0.000 0.836 95 L CB 0.419 42.352 42.059 -0.211 0.000 1.105 95 L HN 0.413 nan 8.230 nan 0.000 0.477 96 L N 2.179 123.400 121.223 -0.004 0.000 2.399 96 L HA 0.791 5.131 4.340 -0.000 0.000 0.265 96 L C 0.068 176.937 176.870 -0.002 0.000 1.089 96 L CA -0.407 54.437 54.840 0.007 0.000 0.802 96 L CB 1.500 43.559 42.059 0.000 0.000 1.180 96 L HN 0.766 nan 8.230 nan 0.000 0.454 97 A N 2.034 124.857 122.820 0.005 0.000 2.608 97 A HA 0.757 5.077 4.320 -0.000 0.000 0.292 97 A C -2.732 174.851 177.584 -0.002 0.000 1.066 97 A CA -0.913 51.124 52.037 0.000 0.000 0.676 97 A CB 1.195 20.203 19.000 0.013 0.000 1.277 97 A HN 0.507 nan 8.150 nan 0.000 0.413 98 P HA 0.278 nan 4.420 nan 0.000 0.274 98 P C -0.428 176.874 177.300 0.002 0.000 1.231 98 P CA -0.145 62.948 63.100 -0.011 0.000 0.790 98 P CB 0.772 32.459 31.700 -0.022 0.000 0.951 99 D N 0.633 121.036 120.400 0.006 0.000 2.182 99 D HA -0.110 4.530 4.640 -0.000 0.000 0.201 99 D C 1.051 177.359 176.300 0.012 0.000 0.986 99 D CA 1.539 55.546 54.000 0.012 0.000 0.847 99 D CB 0.264 41.072 40.800 0.015 0.000 0.942 99 D HN 0.557 nan 8.370 nan 0.000 0.467 100 R N -0.896 119.609 120.500 0.009 0.000 2.810 100 R HA 0.466 4.806 4.340 -0.000 0.000 0.266 100 R C -0.532 175.771 176.300 0.005 0.000 1.061 100 R CA -0.836 55.269 56.100 0.009 0.000 0.943 100 R CB 1.173 31.479 30.300 0.011 0.000 1.237 100 R HN -0.296 nan 8.270 nan 0.000 0.459 101 E N 0.530 120.733 120.200 0.006 0.000 2.413 101 E HA 0.252 4.602 4.350 -0.000 0.000 0.263 101 E C -0.463 176.137 176.600 0.001 0.000 1.015 101 E CA 0.012 56.414 56.400 0.003 0.000 0.916 101 E CB 1.053 30.756 29.700 0.005 0.000 0.947 101 E HN 0.421 nan 8.360 nan 0.000 0.440 102 V N 0.770 120.681 119.914 -0.004 0.000 3.181 102 V HA 0.563 4.683 4.120 -0.000 0.000 0.308 102 V C -2.652 173.437 176.094 -0.008 0.000 1.214 102 V CA -2.253 60.043 62.300 -0.007 0.000 1.053 102 V CB 1.104 32.915 31.823 -0.020 0.000 1.069 102 V HN 0.526 nan 8.190 nan 0.000 0.441 103 P HA 0.353 nan 4.420 nan 0.000 0.268 103 P C -0.488 176.805 177.300 -0.012 0.000 1.204 103 P CA -0.061 63.036 63.100 -0.004 0.000 0.768 103 P CB 0.249 31.950 31.700 0.002 0.000 0.842 104 L N 2.080 123.299 121.223 -0.008 0.000 2.416 104 L HA 0.300 4.640 4.340 -0.000 0.000 0.272 104 L C 1.662 178.525 176.870 -0.012 0.000 1.161 104 L CA 0.585 55.419 54.840 -0.010 0.000 0.845 104 L CB -0.158 41.900 42.059 -0.003 0.000 1.119 104 L HN 0.829 nan 8.230 nan 0.000 0.464 105 G N 1.955 110.744 108.800 -0.019 0.000 2.194 105 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.236 105 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.236 105 G C 0.608 175.489 174.900 -0.030 0.000 0.987 105 G CA -0.247 44.841 45.100 -0.021 0.000 0.635 105 G HN 1.021 nan 8.290 nan 0.000 0.520 106 G N 0.372 109.149 108.800 -0.039 0.000 2.391 106 G HA2 0.364 4.324 3.960 -0.000 0.000 0.234 106 G HA3 0.364 4.324 3.960 -0.000 0.000 0.234 106 G C 0.121 174.963 174.900 -0.097 0.000 1.284 106 G CA 0.500 45.565 45.100 -0.058 0.000 0.873 106 G HN 0.472 nan 8.290 nan 0.000 0.549 107 K N 1.350 121.687 120.400 -0.106 0.000 2.172 107 K HA 0.349 4.669 4.320 -0.000 0.000 0.276 107 K C -0.146 176.260 176.600 -0.323 0.000 1.013 107 K CA -0.592 55.617 56.287 -0.131 0.000 0.913 107 K CB 1.357 33.837 32.500 -0.033 0.000 1.055 107 K HN 0.223 nan 8.250 nan 0.000 0.461 108 V N 6.091 125.849 119.914 -0.259 0.000 2.530 108 V HA 0.247 4.367 4.120 -0.000 0.000 0.282 108 V C -0.205 175.790 176.094 -0.165 0.000 1.048 108 V CA -0.065 62.043 62.300 -0.321 0.000 0.997 108 V CB -0.063 31.676 31.823 -0.141 0.000 0.987 108 V HN 0.634 nan 8.190 nan 0.000 0.477 109 F N 0.000 120.004 119.950 0.090 0.000 2.286 109 F HA 0.000 4.527 4.527 0.000 0.000 0.279 109 F CA 0.000 58.105 58.000 0.176 0.000 1.383 109 F CB 0.000 39.076 39.000 0.127 0.000 1.145 109 F HN 0.000 nan 8.300 nan 0.000 0.574