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 2ot9_1_A DATA FIRST_RESID 2 DATA SEQUENCE AQPSTTYKFE LNLTDLDRGV YESVKQTIAR HPSETEERXT VRLLAYAFWY DATA SEQUENCE NEQLAFGRGL SDVDEPALWE KSLDDRVLHW IEVGQPDADR LTWCSRRTER DATA SEQUENCE TSLLAYGSLR VWEGKVIPAI KNLKNVNIAA VPQDVLEVLA KDXPRVIKWD DATA SEQUENCE VXISEGTVFV TDDRGQHEVQ LQWLTGERG 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 0.000 177.548 177.584 -0.060 0.000 1.274 2 A CA 0.000 52.018 52.037 -0.031 0.000 0.836 2 A CB 0.000 19.009 19.000 0.016 0.000 0.831 3 Q N 1.407 121.149 119.800 -0.096 0.000 2.534 3 Q HA 0.642 4.982 4.340 0.000 0.000 0.290 3 Q C -2.739 173.199 176.000 -0.104 0.000 0.991 3 Q CA -1.539 54.204 55.803 -0.100 0.000 0.783 3 Q CB 2.630 31.336 28.738 -0.054 0.000 1.470 3 Q HN 0.647 nan 8.270 nan 0.000 0.406 4 P HA 0.049 nan 4.420 nan 0.000 0.269 4 P C -0.966 176.277 177.300 -0.095 0.000 1.263 4 P CA 0.042 63.095 63.100 -0.079 0.000 0.813 4 P CB 0.693 32.356 31.700 -0.060 0.000 0.868 5 S N 3.073 118.726 115.700 -0.078 0.000 2.681 5 S HA 0.226 4.696 4.470 0.000 0.000 0.313 5 S C 0.110 174.696 174.600 -0.023 0.000 1.137 5 S CA -0.475 57.692 58.200 -0.054 0.000 1.045 5 S CB -0.651 62.533 63.200 -0.027 0.000 1.208 5 S HN 0.415 nan 8.310 nan 0.000 0.523 6 T N 4.706 119.264 114.554 0.007 0.000 2.851 6 T HA 0.225 4.575 4.350 0.000 0.000 0.298 6 T C 0.273 174.992 174.700 0.031 0.000 0.977 6 T CA -0.328 61.768 62.100 -0.007 0.000 1.126 6 T CB 0.858 69.742 68.868 0.026 0.000 0.916 6 T HN 0.517 nan 8.240 nan 0.000 0.529 7 T N 3.785 118.290 114.554 -0.081 0.000 2.771 7 T HA 0.394 4.744 4.350 0.000 0.000 0.291 7 T C -0.633 173.970 174.700 -0.163 0.000 0.954 7 T CA -0.195 61.874 62.100 -0.051 0.000 1.045 7 T CB 0.035 68.866 68.868 -0.062 0.000 0.917 7 T HN 0.457 nan 8.240 nan 0.000 0.484 8 Y N 1.487 121.715 120.300 -0.120 0.000 2.468 8 Y HA 0.468 5.018 4.550 0.000 0.000 0.342 8 Y C 0.616 176.452 175.900 -0.107 0.000 1.021 8 Y CA -1.270 56.755 58.100 -0.124 0.000 1.079 8 Y CB 1.578 39.928 38.460 -0.183 0.000 1.226 8 Y HN 0.218 nan 8.280 nan 0.000 0.460 9 K N 2.796 123.239 120.400 0.072 0.000 2.235 9 K HA 0.303 4.623 4.320 0.000 0.000 0.266 9 K C -1.622 175.046 176.600 0.113 0.000 0.980 9 K CA -0.619 55.703 56.287 0.058 0.000 0.849 9 K CB 1.968 34.481 32.500 0.022 0.000 1.098 9 K HN 0.480 nan 8.250 nan 0.000 0.445 10 F N 2.821 122.706 119.950 -0.109 0.000 2.411 10 F HA 0.251 4.778 4.527 0.000 0.000 0.352 10 F C -0.351 175.401 175.800 -0.080 0.000 1.123 10 F CA -1.178 56.726 58.000 -0.160 0.000 1.044 10 F CB 1.021 39.877 39.000 -0.239 0.000 1.135 10 F HN 0.423 nan 8.300 nan 0.000 0.461 11 E N 6.980 127.035 120.200 -0.243 0.000 2.114 11 E HA 0.355 4.705 4.350 0.000 0.000 0.266 11 E C -1.537 174.784 176.600 -0.464 0.000 0.896 11 E CA -0.927 55.301 56.400 -0.287 0.000 0.750 11 E CB 2.257 31.901 29.700 -0.093 0.000 1.121 11 E HN 0.474 nan 8.360 nan 0.000 0.413 12 L N 3.842 124.738 121.223 -0.544 0.000 2.319 12 L HA 0.385 4.725 4.340 0.000 0.000 0.281 12 L C -1.189 175.585 176.870 -0.160 0.000 1.005 12 L CA -0.573 54.014 54.840 -0.421 0.000 0.828 12 L CB 1.007 42.730 42.059 -0.561 0.000 1.227 12 L HN 0.287 nan 8.230 nan 0.000 0.415 13 N N 5.508 124.180 118.700 -0.048 0.000 2.462 13 N HA 0.333 5.074 4.740 0.000 0.000 0.242 13 N C -1.109 174.403 175.510 0.003 0.000 1.010 13 N CA -0.300 52.739 53.050 -0.017 0.000 0.939 13 N CB 1.657 40.154 38.487 0.017 0.000 1.127 13 N HN 0.494 nan 8.380 nan 0.000 0.509 14 L N 2.339 123.535 121.223 -0.046 0.000 2.296 14 L HA 0.478 4.818 4.340 0.000 0.000 0.286 14 L C -0.303 176.520 176.870 -0.079 0.000 1.023 14 L CA -0.039 54.767 54.840 -0.057 0.000 0.812 14 L CB 1.359 43.330 42.059 -0.146 0.000 1.223 14 L HN 0.335 nan 8.230 nan 0.000 0.421 15 T N 3.599 118.104 114.554 -0.082 0.000 3.064 15 T HA 0.219 4.569 4.350 0.000 0.000 0.367 15 T C -0.995 173.557 174.700 -0.247 0.000 1.202 15 T CA -0.320 61.666 62.100 -0.191 0.000 1.133 15 T CB 0.052 68.916 68.868 -0.007 0.000 1.074 15 T HN 0.525 nan 8.240 nan 0.000 0.519 16 D N 3.345 123.504 120.400 -0.401 0.000 2.467 16 D HA 0.238 4.878 4.640 0.000 0.000 0.220 16 D C 1.053 177.174 176.300 -0.299 0.000 1.103 16 D CA -0.625 53.227 54.000 -0.246 0.000 0.886 16 D CB 0.655 41.349 40.800 -0.176 0.000 1.025 16 D HN 0.368 nan 8.370 nan 0.000 0.514 17 L N 2.264 123.394 121.223 -0.155 0.000 2.313 17 L HA -0.023 4.317 4.340 0.000 0.000 0.214 17 L C 1.331 178.185 176.870 -0.026 0.000 1.119 17 L CA 0.432 55.231 54.840 -0.069 0.000 0.809 17 L CB 0.051 42.117 42.059 0.013 0.000 0.933 17 L HN 0.263 nan 8.230 nan 0.000 0.449 18 D N 0.429 120.810 120.400 -0.033 0.000 2.149 18 D HA -0.084 4.556 4.640 0.000 0.000 0.201 18 D C 2.128 178.407 176.300 -0.035 0.000 0.972 18 D CA 1.118 55.105 54.000 -0.022 0.000 0.835 18 D CB 0.126 40.912 40.800 -0.024 0.000 0.966 18 D HN 0.248 nan 8.370 nan 0.000 0.476 19 R N -0.863 119.600 120.500 -0.062 0.000 2.365 19 R HA 0.265 4.605 4.340 0.000 0.000 0.223 19 R C 0.810 177.101 176.300 -0.016 0.000 0.899 19 R CA 0.442 56.515 56.100 -0.044 0.000 1.059 19 R CB 0.989 31.253 30.300 -0.060 0.000 1.086 19 R HN 0.058 nan 8.270 nan 0.000 0.522 20 G N 1.621 110.399 108.800 -0.037 0.000 2.298 20 G HA2 -0.219 3.741 3.960 0.000 0.000 0.287 20 G HA3 -0.219 3.741 3.960 0.000 0.000 0.287 20 G C -0.300 174.631 174.900 0.052 0.000 1.075 20 G CA -0.001 45.147 45.100 0.080 0.000 0.960 20 G HN 0.116 nan 8.290 nan 0.000 0.502 21 V N 0.476 120.258 119.914 -0.220 0.000 2.409 21 V HA 0.666 4.787 4.120 0.000 0.000 0.291 21 V C -0.426 175.442 176.094 -0.376 0.000 1.020 21 V CA -0.799 61.430 62.300 -0.118 0.000 0.848 21 V CB 1.320 33.124 31.823 -0.032 0.000 0.990 21 V HN 0.323 nan 8.190 nan 0.000 0.430 22 Y N 3.134 123.435 120.300 0.002 0.000 2.349 22 Y HA 0.640 5.190 4.550 0.000 0.000 0.324 22 Y C 0.151 176.027 175.900 -0.040 0.000 1.005 22 Y CA -0.615 57.474 58.100 -0.019 0.000 1.240 22 Y CB 1.605 40.062 38.460 -0.005 0.000 1.117 22 Y HN 0.525 nan 8.280 nan 0.000 0.463 23 E N 1.472 121.674 120.200 0.003 0.000 2.356 23 E HA 0.464 4.814 4.350 0.000 0.000 0.275 23 E C -1.297 175.252 176.600 -0.086 0.000 0.904 23 E CA -0.841 55.517 56.400 -0.069 0.000 0.757 23 E CB 2.593 32.137 29.700 -0.259 0.000 1.232 23 E HN 0.343 nan 8.360 nan 0.000 0.442 24 S N 0.991 116.660 115.700 -0.051 0.000 2.433 24 S HA 0.576 5.046 4.470 0.000 0.000 0.310 24 S C -0.356 174.212 174.600 -0.053 0.000 1.097 24 S CA -0.573 57.594 58.200 -0.055 0.000 1.103 24 S CB 1.072 64.260 63.200 -0.021 0.000 0.992 24 S HN 0.241 nan 8.310 nan 0.000 0.469 25 V N 3.994 123.859 119.914 -0.082 0.000 2.876 25 V HA 0.547 4.667 4.120 0.000 0.000 0.312 25 V C -0.546 175.517 176.094 -0.052 0.000 1.085 25 V CA -0.932 61.358 62.300 -0.016 0.000 0.945 25 V CB 2.313 34.163 31.823 0.046 0.000 1.017 25 V HN 0.692 nan 8.190 nan 0.000 0.428 26 K N 2.862 123.271 120.400 0.014 0.000 2.324 26 K HA 0.683 5.003 4.320 0.000 0.000 0.253 26 K C -1.331 175.308 176.600 0.065 0.000 0.932 26 K CA -0.912 55.374 56.287 -0.002 0.000 0.799 26 K CB 2.195 34.701 32.500 0.010 0.000 1.154 26 K HN 0.496 nan 8.250 nan 0.000 0.425 27 Q N 1.111 120.956 119.800 0.074 0.000 2.359 27 Q HA 0.326 4.666 4.340 0.000 0.000 0.274 27 Q C -0.948 175.095 176.000 0.072 0.000 1.074 27 Q CA -0.558 55.313 55.803 0.113 0.000 0.810 27 Q CB 2.697 31.532 28.738 0.162 0.000 1.342 27 Q HN 0.535 nan 8.270 nan 0.000 0.427 28 T N 2.684 117.266 114.554 0.047 0.000 2.799 28 T HA 0.657 5.007 4.350 0.000 0.000 0.286 28 T C 0.067 174.722 174.700 -0.075 0.000 0.973 28 T CA -0.197 61.904 62.100 0.001 0.000 1.035 28 T CB 0.305 69.183 68.868 0.016 0.000 0.932 28 T HN 0.296 nan 8.240 nan 0.000 0.469 29 I N 2.293 122.778 120.570 -0.143 0.000 2.498 29 I HA 0.570 4.740 4.170 0.000 0.000 0.290 29 I C 0.048 176.088 176.117 -0.129 0.000 1.032 29 I CA -0.987 60.141 61.300 -0.288 0.000 1.073 29 I CB 1.850 39.482 38.000 -0.614 0.000 1.251 29 I HN 0.637 nan 8.210 nan 0.000 0.426 30 A N 6.049 128.802 122.820 -0.110 0.000 2.289 30 A HA 0.585 4.905 4.320 0.000 0.000 0.298 30 A C -0.074 177.480 177.584 -0.050 0.000 1.208 30 A CA -0.457 51.559 52.037 -0.035 0.000 0.845 30 A CB 0.406 19.399 19.000 -0.010 0.000 1.125 30 A HN 0.766 nan 8.150 nan 0.000 0.517 31 R N 2.472 122.978 120.500 0.011 0.000 2.215 31 R HA 0.261 4.601 4.340 0.000 0.000 0.336 31 R C -0.544 175.776 176.300 0.034 0.000 0.996 31 R CA -0.478 55.615 56.100 -0.011 0.000 0.847 31 R CB 0.210 30.516 30.300 0.010 0.000 1.127 31 R HN 0.973 nan 8.270 nan 0.000 0.465 32 H N 5.383 124.425 119.070 -0.047 0.000 2.790 32 H HA 0.125 4.681 4.556 -0.000 0.000 0.358 32 H C -1.670 173.645 175.328 -0.021 0.000 1.103 32 H CA -1.015 55.016 56.048 -0.030 0.000 1.426 32 H CB 1.380 31.121 29.762 -0.035 0.000 1.424 32 H HN 0.432 nan 8.280 nan 0.000 0.599 33 P HA -0.139 nan 4.420 nan 0.000 0.218 33 P C 0.851 178.089 177.300 -0.103 0.000 1.146 33 P CA 1.605 64.538 63.100 -0.278 0.000 0.813 33 P CB 0.291 31.787 31.700 -0.340 0.000 0.778 34 S N -1.189 114.545 115.700 0.057 0.000 2.562 34 S HA -0.044 4.426 4.470 0.000 0.000 0.221 34 S C 0.818 175.492 174.600 0.122 0.000 0.975 34 S CA 0.057 58.361 58.200 0.172 0.000 0.918 34 S CB -0.571 62.807 63.200 0.297 0.000 0.772 34 S HN 0.290 nan 8.310 nan 0.000 0.531 35 E N 3.157 123.422 120.200 0.109 0.000 2.105 35 E HA 0.152 4.502 4.350 0.000 0.000 0.285 35 E C 0.191 176.781 176.600 -0.016 0.000 1.055 35 E CA -0.403 56.017 56.400 0.034 0.000 0.843 35 E CB 0.518 30.221 29.700 0.005 0.000 1.067 35 E HN 0.282 nan 8.360 nan 0.000 0.398 36 T N 1.331 115.877 114.554 -0.014 0.000 2.813 36 T HA 0.071 4.421 4.350 0.000 0.000 0.297 36 T C 1.032 175.668 174.700 -0.106 0.000 1.036 36 T CA -0.381 61.697 62.100 -0.038 0.000 1.044 36 T CB 1.083 69.948 68.868 -0.005 0.000 0.993 36 T HN 0.577 nan 8.240 nan 0.000 0.535 37 E N 0.541 120.675 120.200 -0.111 0.000 2.118 37 E HA -0.193 4.157 4.350 0.000 0.000 0.195 37 E C 2.103 178.586 176.600 -0.196 0.000 0.992 37 E CA 1.580 57.882 56.400 -0.164 0.000 0.804 37 E CB -0.100 29.537 29.700 -0.107 0.000 0.741 37 E HN 0.753 nan 8.360 nan 0.000 0.458 38 E N 0.705 120.796 120.200 -0.181 0.000 2.051 38 E HA -0.123 4.227 4.350 0.000 0.000 0.192 38 E C 1.196 177.512 176.600 -0.474 0.000 0.991 38 E CA 0.684 56.908 56.400 -0.293 0.000 0.799 38 E CB -0.049 29.502 29.700 -0.248 0.000 0.748 38 E HN 0.074 nan 8.360 nan 0.000 0.449 42 V N 2.554 122.353 119.914 -0.192 0.000 2.343 42 V HA -0.154 3.966 4.120 0.000 0.000 0.247 42 V C 2.588 178.687 176.094 0.009 0.000 1.051 42 V CA 1.910 64.131 62.300 -0.130 0.000 1.036 42 V CB -0.613 31.052 31.823 -0.263 0.000 0.654 42 V HN 0.378 nan 8.190 nan 0.000 0.451 43 R N -0.215 120.283 120.500 -0.005 0.000 2.091 43 R HA -0.119 4.221 4.340 0.000 0.000 0.238 43 R C 2.278 178.730 176.300 0.253 0.000 1.136 43 R CA 1.456 57.640 56.100 0.139 0.000 0.959 43 R CB -0.502 29.866 30.300 0.113 0.000 0.856 43 R HN 0.452 nan 8.270 nan 0.000 0.437 44 L N 0.530 121.763 121.223 0.018 0.000 2.056 44 L HA -0.171 4.169 4.340 0.000 0.000 0.207 44 L C 2.462 179.529 176.870 0.329 0.000 1.078 44 L CA 1.088 55.870 54.840 -0.097 0.000 0.749 44 L CB -0.509 41.012 42.059 -0.897 0.000 0.901 44 L HN 0.184 nan 8.230 nan 0.000 0.433 45 L N -0.091 121.346 121.223 0.357 0.000 2.046 45 L HA -0.200 4.140 4.340 0.000 0.000 0.208 45 L C 2.937 179.995 176.870 0.314 0.000 1.077 45 L CA 1.215 56.264 54.840 0.349 0.000 0.747 45 L CB -0.698 41.437 42.059 0.127 0.000 0.896 45 L HN 0.246 nan 8.230 nan 0.000 0.432 46 A N -0.776 122.239 122.820 0.325 0.000 1.902 46 A HA -0.301 4.019 4.320 0.000 0.000 0.217 46 A C 2.182 180.081 177.584 0.526 0.000 1.181 46 A CA 1.647 53.978 52.037 0.490 0.000 0.623 46 A CB -0.950 18.338 19.000 0.480 0.000 0.818 46 A HN 0.463 nan 8.150 nan 0.000 0.443 47 Y N 0.614 121.105 120.300 0.318 0.000 2.128 47 Y HA -0.191 4.359 4.550 -0.000 0.000 0.284 47 Y C 2.700 178.844 175.900 0.406 0.000 1.154 47 Y CA 1.615 59.879 58.100 0.273 0.000 1.149 47 Y CB -0.536 38.085 38.460 0.268 0.000 0.976 47 Y HN 0.315 nan 8.280 nan 0.000 0.505 48 A N -0.683 122.439 122.820 0.504 0.000 1.898 48 A HA -0.200 4.120 4.320 0.000 0.000 0.216 48 A C 2.139 179.872 177.584 0.249 0.000 1.181 48 A CA 1.545 53.806 52.037 0.374 0.000 0.620 48 A CB -1.401 17.877 19.000 0.464 0.000 0.819 48 A HN 0.583 nan 8.150 nan 0.000 0.442 49 F N -1.524 118.440 119.950 0.024 0.000 2.325 49 F HA -0.017 4.511 4.527 0.000 0.000 0.299 49 F C 1.175 176.772 175.800 -0.338 0.000 1.090 49 F CA 0.735 58.581 58.000 -0.257 0.000 1.392 49 F CB 0.055 38.732 39.000 -0.539 0.000 1.053 49 F HN 0.384 nan 8.300 nan 0.000 0.521 50 W N -0.407 120.969 121.300 0.126 0.000 2.506 50 W HA 0.144 4.804 4.660 -0.000 0.000 0.394 50 W C -0.334 176.154 176.519 -0.050 0.000 0.920 50 W CA -1.060 56.303 57.345 0.029 0.000 2.221 50 W CB -1.288 28.278 29.460 0.178 0.000 1.197 50 W HN -0.199 nan 8.180 nan 0.000 0.627 51 Y N 3.315 123.590 120.300 -0.042 0.000 2.904 51 Y HA -0.090 4.460 4.550 -0.000 0.000 0.336 51 Y C 0.359 176.198 175.900 -0.101 0.000 1.263 51 Y CA 1.585 59.555 58.100 -0.217 0.000 1.547 51 Y CB 0.246 38.577 38.460 -0.216 0.000 1.272 51 Y HN 0.010 nan 8.280 nan 0.000 0.596 52 N N 3.679 121.650 118.700 -1.214 0.000 2.504 52 N HA 0.044 4.784 4.740 0.000 0.000 0.268 52 N C 0.128 175.057 175.510 -0.969 0.000 1.184 52 N CA -0.005 52.557 53.050 -0.813 0.000 0.875 52 N CB 1.347 39.644 38.487 -0.317 0.000 1.630 52 N HN 0.829 nan 8.380 nan 0.000 0.486 53 E N 0.935 120.830 120.200 -0.508 0.000 2.267 53 E HA -0.211 4.139 4.350 0.000 0.000 0.197 53 E C 0.467 176.992 176.600 -0.126 0.000 0.998 53 E CA 1.419 57.699 56.400 -0.200 0.000 0.830 53 E CB 0.039 29.726 29.700 -0.022 0.000 0.751 53 E HN 0.463 nan 8.360 nan 0.000 0.491 54 Q N 0.216 119.925 119.800 -0.150 0.000 2.360 54 Q HA 0.220 4.560 4.340 0.000 0.000 0.202 54 Q C -0.297 175.655 176.000 -0.080 0.000 0.915 54 Q CA -0.095 55.655 55.803 -0.089 0.000 0.943 54 Q CB 0.489 29.179 28.738 -0.080 0.000 1.064 54 Q HN 0.217 nan 8.270 nan 0.000 0.511 55 L N 0.857 122.006 121.223 -0.124 0.000 2.410 55 L HA 0.481 4.821 4.340 0.000 0.000 0.273 55 L C -0.638 176.271 176.870 0.065 0.000 1.152 55 L CA -0.185 54.617 54.840 -0.064 0.000 0.855 55 L CB 0.461 42.407 42.059 -0.189 0.000 1.129 55 L HN 0.049 nan 8.230 nan 0.000 0.463 56 A N 4.401 127.277 122.820 0.093 0.000 2.454 56 A HA 0.681 5.001 4.320 0.000 0.000 0.302 56 A C -1.058 176.565 177.584 0.066 0.000 1.079 56 A CA -0.625 51.492 52.037 0.133 0.000 0.731 56 A CB 0.602 19.717 19.000 0.190 0.000 1.299 56 A HN 0.513 nan 8.150 nan 0.000 0.413 57 F N 1.279 121.322 119.950 0.155 0.000 2.484 57 F HA 0.452 4.979 4.527 -0.000 0.000 0.360 57 F C 1.406 177.204 175.800 -0.003 0.000 1.101 57 F CA 1.160 59.181 58.000 0.034 0.000 1.251 57 F CB 0.986 39.963 39.000 -0.038 0.000 1.132 57 F HN 0.710 nan 8.300 nan 0.000 0.570 58 G N 2.547 111.317 108.800 -0.050 0.000 2.532 58 G HA2 0.289 4.249 3.960 0.000 0.000 0.291 58 G HA3 0.289 4.249 3.960 0.000 0.000 0.291 58 G C 0.681 175.495 174.900 -0.144 0.000 1.349 58 G CA -0.756 44.175 45.100 -0.283 0.000 1.038 58 G HN 0.662 nan 8.290 nan 0.000 0.518 59 R N -0.400 119.983 120.500 -0.195 0.000 2.235 59 R HA 0.160 4.500 4.340 0.000 0.000 0.213 59 R C 1.876 178.085 176.300 -0.151 0.000 1.059 59 R CA 0.726 56.751 56.100 -0.126 0.000 0.997 59 R CB -0.381 29.857 30.300 -0.104 0.000 0.884 59 R HN 0.868 nan 8.270 nan 0.000 0.462 60 G N 1.673 110.345 108.800 -0.213 0.000 2.583 60 G HA2 -0.384 3.576 3.960 0.000 0.000 0.292 60 G HA3 -0.384 3.576 3.960 0.000 0.000 0.292 60 G C 0.677 175.488 174.900 -0.148 0.000 1.203 60 G CA 0.419 45.415 45.100 -0.174 0.000 0.987 60 G HN 0.262 nan 8.290 nan 0.000 0.554 61 L N 0.353 121.503 121.223 -0.121 0.000 2.353 61 L HA 0.200 4.540 4.340 0.000 0.000 0.220 61 L C 2.636 179.378 176.870 -0.214 0.000 1.133 61 L CA 2.862 57.627 54.840 -0.124 0.000 0.798 61 L CB -1.570 40.441 42.059 -0.080 0.000 0.922 61 L HN 1.249 nan 8.230 nan 0.000 0.445 62 S N -2.054 113.465 115.700 -0.302 0.000 2.527 62 S HA 0.005 4.475 4.470 0.000 0.000 0.222 62 S C 0.588 175.066 174.600 -0.204 0.000 0.985 62 S CA 0.264 58.214 58.200 -0.417 0.000 0.921 62 S CB -0.520 62.371 63.200 -0.515 0.000 0.772 62 S HN 0.611 nan 8.310 nan 0.000 0.529 63 D N 1.063 121.377 120.400 -0.143 0.000 2.602 63 D HA 0.237 4.877 4.640 0.000 0.000 0.245 63 D C 1.066 177.330 176.300 -0.061 0.000 1.325 63 D CA -0.436 53.513 54.000 -0.085 0.000 0.952 63 D CB 1.926 42.681 40.800 -0.076 0.000 1.317 63 D HN 0.023 nan 8.370 nan 0.000 0.577 64 V N 1.169 121.071 119.914 -0.021 0.000 2.720 64 V HA -0.081 4.039 4.120 0.000 0.000 0.256 64 V C 0.948 177.083 176.094 0.068 0.000 1.082 64 V CA 1.405 63.718 62.300 0.022 0.000 1.101 64 V CB -0.221 31.622 31.823 0.033 0.000 0.693 64 V HN 0.398 nan 8.190 nan 0.000 0.479 65 D N 0.176 120.610 120.400 0.057 0.000 2.340 65 D HA 0.160 4.800 4.640 0.000 0.000 0.220 65 D C 0.669 177.040 176.300 0.118 0.000 1.039 65 D CA 0.388 54.464 54.000 0.126 0.000 0.866 65 D CB 0.369 41.235 40.800 0.110 0.000 0.913 65 D HN 0.690 nan 8.370 nan 0.000 0.523 66 E N 0.986 121.129 120.200 -0.096 0.000 2.277 66 E HA 0.330 4.681 4.350 0.000 0.000 0.266 66 E C -2.463 173.744 176.600 -0.656 0.000 0.901 66 E CA -1.925 54.142 56.400 -0.555 0.000 0.782 66 E CB 2.948 32.308 29.700 -0.567 0.000 1.228 66 E HN -0.062 nan 8.360 nan 0.000 0.424 67 P HA 0.141 nan 4.420 nan 0.000 0.284 67 P C -0.053 176.830 177.300 -0.694 0.000 1.292 67 P CA -0.135 62.347 63.100 -1.030 0.000 0.800 67 P CB 0.807 31.421 31.700 -1.809 0.000 1.188 68 A N 0.005 122.577 122.820 -0.414 0.000 1.902 68 A HA 0.022 4.343 4.320 0.000 0.000 0.217 68 A C 0.838 178.295 177.584 -0.211 0.000 1.181 68 A CA 1.681 53.586 52.037 -0.221 0.000 0.623 68 A CB -0.875 18.073 19.000 -0.087 0.000 0.818 68 A HN 0.479 nan 8.150 nan 0.000 0.443 69 L N -2.760 118.265 121.223 -0.330 0.000 2.424 69 L HA 0.670 5.010 4.340 0.000 0.000 0.258 69 L C -1.278 175.420 176.870 -0.287 0.000 0.995 69 L CA -0.536 54.144 54.840 -0.268 0.000 0.821 69 L CB 2.021 43.976 42.059 -0.172 0.000 1.383 69 L HN 0.520 nan 8.230 nan 0.000 0.410 70 W N 0.132 121.256 121.300 -0.293 0.000 3.296 70 W HA 0.688 5.348 4.660 0.000 0.000 0.314 70 W C -1.147 175.287 176.519 -0.142 0.000 1.238 70 W CA -1.401 55.787 57.345 -0.261 0.000 1.193 70 W CB 0.842 30.119 29.460 -0.305 0.000 1.383 70 W HN 0.649 nan 8.180 nan 0.000 0.545 71 E N 2.671 122.936 120.200 0.109 0.000 2.133 71 E HA 0.442 4.792 4.350 0.000 0.000 0.274 71 E C -0.871 175.696 176.600 -0.054 0.000 0.930 71 E CA -0.461 55.944 56.400 0.008 0.000 0.770 71 E CB 1.184 30.914 29.700 0.051 0.000 1.104 71 E HN 0.476 nan 8.360 nan 0.000 0.403 72 K N 1.723 122.026 120.400 -0.162 0.000 2.208 72 K HA 0.304 4.624 4.320 0.000 0.000 0.247 72 K C -0.109 176.422 176.600 -0.115 0.000 0.953 72 K CA -0.807 55.368 56.287 -0.186 0.000 0.837 72 K CB 1.807 34.099 32.500 -0.348 0.000 1.131 72 K HN 0.623 nan 8.250 nan 0.000 0.431 73 S N 1.226 116.874 115.700 -0.087 0.000 2.608 73 S HA 0.090 4.560 4.470 0.000 0.000 0.261 73 S C 1.225 175.783 174.600 -0.069 0.000 1.314 73 S CA -0.640 57.523 58.200 -0.061 0.000 0.992 73 S CB 0.358 63.533 63.200 -0.042 0.000 0.935 73 S HN 0.467 nan 8.310 nan 0.000 0.564 74 L N 0.609 121.803 121.223 -0.049 0.000 2.353 74 L HA -0.031 4.309 4.340 0.000 0.000 0.220 74 L C 1.308 178.151 176.870 -0.044 0.000 1.133 74 L CA 1.583 56.397 54.840 -0.044 0.000 0.798 74 L CB -1.478 40.563 42.059 -0.030 0.000 0.922 74 L HN 0.725 nan 8.230 nan 0.000 0.445 75 D N -0.640 119.734 120.400 -0.044 0.000 2.325 75 D HA -0.040 4.600 4.640 0.000 0.000 0.225 75 D C 0.496 176.764 176.300 -0.054 0.000 1.096 75 D CA 0.157 54.134 54.000 -0.040 0.000 0.844 75 D CB 0.271 41.055 40.800 -0.028 0.000 0.925 75 D HN 0.197 nan 8.370 nan 0.000 0.513 76 D N 0.468 120.818 120.400 -0.083 0.000 3.068 76 D HA -0.173 4.467 4.640 0.000 0.000 0.218 76 D C -0.390 175.835 176.300 -0.124 0.000 1.145 76 D CA 0.571 54.495 54.000 -0.127 0.000 0.896 76 D CB -0.750 39.986 40.800 -0.107 0.000 1.105 76 D HN 0.249 nan 8.370 nan 0.000 0.423 77 R N -0.548 119.902 120.500 -0.084 0.000 2.540 77 R HA 0.635 4.975 4.340 0.000 0.000 0.287 77 R C -0.146 176.131 176.300 -0.037 0.000 0.980 77 R CA -0.941 55.133 56.100 -0.044 0.000 0.966 77 R CB 1.648 31.939 30.300 -0.015 0.000 1.106 77 R HN -0.087 nan 8.270 nan 0.000 0.480 78 V N 4.718 124.651 119.914 0.032 0.000 2.455 78 V HA 0.037 4.157 4.120 0.000 0.000 0.273 78 V C 1.337 177.495 176.094 0.107 0.000 1.045 78 V CA 0.079 62.438 62.300 0.099 0.000 0.976 78 V CB 0.797 32.812 31.823 0.319 0.000 0.993 78 V HN 0.723 nan 8.190 nan 0.000 0.475 79 L N 3.040 124.316 121.223 0.088 0.000 2.202 79 L HA 0.232 4.572 4.340 0.000 0.000 0.205 79 L C 0.597 177.563 176.870 0.160 0.000 1.083 79 L CA 0.786 55.676 54.840 0.083 0.000 0.790 79 L CB 0.009 42.090 42.059 0.037 0.000 0.942 79 L HN 0.681 nan 8.230 nan 0.000 0.452 80 H N -0.858 118.260 119.070 0.080 0.000 3.017 80 H HA 0.220 4.776 4.556 0.000 0.000 0.340 80 H C -1.958 173.478 175.328 0.180 0.000 1.014 80 H CA -1.220 54.867 56.048 0.065 0.000 1.341 80 H CB 1.330 31.063 29.762 -0.049 0.000 1.739 80 H HN -0.016 nan 8.280 nan 0.000 0.506 81 W N 8.653 130.005 121.300 0.087 0.000 2.361 81 W HA 0.496 5.156 4.660 -0.000 0.000 0.314 81 W C -1.488 174.911 176.519 -0.201 0.000 1.041 81 W CA -0.864 56.484 57.345 0.004 0.000 1.241 81 W CB 0.646 30.157 29.460 0.085 0.000 1.279 81 W HN 0.535 nan 8.180 nan 0.000 0.436 82 I N 6.210 126.580 120.570 -0.332 0.000 2.389 82 I HA 0.208 4.378 4.170 0.000 0.000 0.288 82 I C 0.276 176.286 176.117 -0.178 0.000 0.999 82 I CA -0.623 60.495 61.300 -0.304 0.000 1.129 82 I CB 1.788 39.532 38.000 -0.426 0.000 1.288 82 I HN 0.192 nan 8.210 nan 0.000 0.444 83 E N 5.235 125.435 120.200 0.001 0.000 2.232 83 E HA 0.666 5.016 4.350 0.000 0.000 0.264 83 E C -0.738 175.893 176.600 0.051 0.000 0.973 83 E CA -0.637 55.783 56.400 0.033 0.000 0.849 83 E CB 3.031 32.814 29.700 0.138 0.000 1.198 83 E HN 0.417 nan 8.360 nan 0.000 0.407 84 V N -2.916 117.030 119.914 0.053 0.000 2.962 84 V HA 0.920 5.040 4.120 0.000 0.000 0.313 84 V C 0.358 176.492 176.094 0.067 0.000 1.099 84 V CA 0.325 62.681 62.300 0.093 0.000 0.971 84 V CB 1.114 33.010 31.823 0.122 0.000 1.028 84 V HN 0.916 nan 8.190 nan 0.000 0.430 85 G N 2.896 111.714 108.800 0.030 0.000 2.578 85 G HA2 -0.139 3.821 3.960 0.000 0.000 0.232 85 G HA3 -0.139 3.821 3.960 0.000 0.000 0.232 85 G C -0.223 174.372 174.900 -0.508 0.000 1.176 85 G CA 0.290 45.191 45.100 -0.332 0.000 0.968 85 G HN 1.235 nan 8.290 nan 0.000 0.583 86 Q N 1.610 121.137 119.800 -0.456 0.000 2.928 86 Q HA 0.322 4.662 4.340 0.000 0.000 0.353 86 Q C -2.475 173.532 176.000 0.012 0.000 0.870 86 Q CA -1.389 54.061 55.803 -0.588 0.000 0.963 86 Q CB 2.030 30.343 28.738 -0.708 0.000 1.419 86 Q HN 0.571 nan 8.270 nan 0.000 0.396 87 P HA -0.021 nan 4.420 nan 0.000 0.272 87 P C -0.496 177.020 177.300 0.360 0.000 1.223 87 P CA -0.085 63.148 63.100 0.221 0.000 0.784 87 P CB 0.813 32.624 31.700 0.186 0.000 0.923 88 D N 0.306 120.824 120.400 0.196 0.000 2.411 88 D HA 0.229 4.869 4.640 0.000 0.000 0.251 88 D C 1.213 177.508 176.300 -0.008 0.000 1.201 88 D CA -0.616 53.438 54.000 0.090 0.000 0.996 88 D CB 0.046 40.866 40.800 0.034 0.000 1.101 88 D HN 0.287 nan 8.370 nan 0.000 0.504 89 A N 0.270 123.017 122.820 -0.122 0.000 1.969 89 A HA -0.181 4.139 4.320 0.000 0.000 0.218 89 A C 1.684 179.125 177.584 -0.238 0.000 1.169 89 A CA 1.431 53.362 52.037 -0.176 0.000 0.635 89 A CB -0.664 18.207 19.000 -0.216 0.000 0.810 89 A HN 0.631 nan 8.150 nan 0.000 0.445 90 D N -0.609 119.627 120.400 -0.273 0.000 2.097 90 D HA -0.171 4.469 4.640 0.000 0.000 0.195 90 D C 2.118 178.185 176.300 -0.388 0.000 0.989 90 D CA 1.468 55.157 54.000 -0.520 0.000 0.827 90 D CB -0.251 40.288 40.800 -0.435 0.000 0.966 90 D HN 0.541 nan 8.370 nan 0.000 0.456 91 R N 0.651 121.101 120.500 -0.083 0.000 2.075 91 R HA -0.062 4.278 4.340 0.000 0.000 0.232 91 R C 2.614 178.912 176.300 -0.003 0.000 1.126 91 R CA 0.676 56.815 56.100 0.065 0.000 0.963 91 R CB -0.286 30.084 30.300 0.117 0.000 0.858 91 R HN 0.126 nan 8.270 nan 0.000 0.435 92 L N 0.009 121.212 121.223 -0.033 0.000 2.042 92 L HA -0.185 4.155 4.340 0.000 0.000 0.210 92 L C 2.394 179.190 176.870 -0.124 0.000 1.076 92 L CA 1.774 56.586 54.840 -0.046 0.000 0.749 92 L CB -0.600 41.456 42.059 -0.006 0.000 0.893 92 L HN 0.319 nan 8.230 nan 0.000 0.432 93 T N -1.448 112.974 114.554 -0.220 0.000 2.674 93 T HA -0.192 4.158 4.350 0.000 0.000 0.265 93 T C 1.541 176.130 174.700 -0.185 0.000 1.039 93 T CA 1.327 63.258 62.100 -0.282 0.000 1.150 93 T CB -0.257 68.306 68.868 -0.508 0.000 0.864 93 T HN 0.341 nan 8.240 nan 0.000 0.427 94 W N 0.722 121.952 121.300 -0.117 0.000 2.418 94 W HA 0.023 4.684 4.660 0.000 0.000 0.292 94 W C 2.722 179.082 176.519 -0.265 0.000 1.213 94 W CA -0.738 56.519 57.345 -0.147 0.000 1.283 94 W CB -1.582 27.814 29.460 -0.107 0.000 1.119 94 W HN 0.311 nan 8.180 nan 0.000 0.542 95 C N 0.470 119.666 119.300 -0.173 0.000 2.429 95 C HA -0.188 4.272 4.460 0.000 0.000 0.277 95 C C 3.047 177.688 174.990 -0.582 0.000 1.262 95 C CA 1.833 60.430 59.018 -0.701 0.000 1.733 95 C CB -1.471 25.644 27.740 -1.041 0.000 2.010 95 C HN 0.436 nan 8.230 nan 0.000 0.483 96 S N 1.213 116.735 115.700 -0.297 0.000 2.419 96 S HA -0.183 4.287 4.470 0.000 0.000 0.235 96 S C 1.738 176.278 174.600 -0.099 0.000 1.019 96 S CA 1.144 59.249 58.200 -0.157 0.000 0.982 96 S CB -0.616 62.535 63.200 -0.082 0.000 0.789 96 S HN 0.677 nan 8.310 nan 0.000 0.490 97 R N 0.766 121.216 120.500 -0.084 0.000 2.189 97 R HA 0.177 4.517 4.340 0.000 0.000 0.223 97 R C 2.341 178.615 176.300 -0.043 0.000 1.092 97 R CA 0.898 56.978 56.100 -0.032 0.000 0.989 97 R CB -0.190 30.125 30.300 0.026 0.000 0.876 97 R HN 0.432 nan 8.270 nan 0.000 0.457 98 R N -0.388 120.046 120.500 -0.110 0.000 2.297 98 R HA 0.062 4.403 4.340 0.000 0.000 0.197 98 R C 0.469 176.795 176.300 0.042 0.000 0.943 98 R CA 0.475 56.539 56.100 -0.059 0.000 1.038 98 R CB 0.562 30.765 30.300 -0.160 0.000 0.957 98 R HN -0.034 nan 8.270 nan 0.000 0.484 99 T N -1.551 113.024 114.554 0.035 0.000 2.864 99 T HA 0.106 4.456 4.350 0.000 0.000 0.299 99 T C 0.114 174.857 174.700 0.071 0.000 1.166 99 T CA -0.687 61.483 62.100 0.118 0.000 1.007 99 T CB 2.169 71.179 68.868 0.237 0.000 1.219 99 T HN 0.080 nan 8.240 nan 0.000 0.506 100 E N 0.951 121.195 120.200 0.074 0.000 2.230 100 E HA 0.151 4.501 4.350 0.000 0.000 0.192 100 E C 0.693 177.311 176.600 0.030 0.000 0.987 100 E CA 0.336 56.758 56.400 0.036 0.000 0.841 100 E CB 0.348 30.059 29.700 0.018 0.000 0.783 100 E HN 0.395 nan 8.360 nan 0.000 0.481 101 R N -0.106 120.433 120.500 0.066 0.000 2.574 101 R HA 0.303 4.643 4.340 0.000 0.000 0.288 101 R C -1.590 174.837 176.300 0.212 0.000 1.004 101 R CA -0.432 55.697 56.100 0.050 0.000 0.895 101 R CB 1.991 32.196 30.300 -0.158 0.000 1.191 101 R HN -0.087 nan 8.270 nan 0.000 0.444 102 T N 2.014 116.670 114.554 0.171 0.000 2.807 102 T HA 0.480 4.830 4.350 0.000 0.000 0.279 102 T C -0.898 173.914 174.700 0.188 0.000 0.993 102 T CA -0.511 61.717 62.100 0.213 0.000 0.970 102 T CB 1.721 70.663 68.868 0.122 0.000 0.950 102 T HN 0.473 nan 8.240 nan 0.000 0.441 103 S N 2.097 117.872 115.700 0.125 0.000 2.568 103 S HA 0.779 5.249 4.470 0.000 0.000 0.293 103 S C -1.395 173.236 174.600 0.053 0.000 1.089 103 S CA -0.761 57.460 58.200 0.035 0.000 0.945 103 S CB 1.697 64.660 63.200 -0.394 0.000 1.077 103 S HN 0.612 nan 8.310 nan 0.000 0.485 104 L N 2.523 123.836 121.223 0.151 0.000 2.409 104 L HA 0.594 4.934 4.340 0.000 0.000 0.272 104 L C -1.744 175.222 176.870 0.160 0.000 0.980 104 L CA -0.421 54.506 54.840 0.146 0.000 0.826 104 L CB 1.142 43.304 42.059 0.172 0.000 1.268 104 L HN 0.655 nan 8.230 nan 0.000 0.407 105 L N 5.760 127.074 121.223 0.151 0.000 2.270 105 L HA 0.644 4.984 4.340 0.000 0.000 0.286 105 L C 0.415 177.299 176.870 0.023 0.000 1.059 105 L CA -0.440 54.452 54.840 0.087 0.000 0.839 105 L CB 1.087 43.223 42.059 0.129 0.000 1.221 105 L HN 0.880 nan 8.230 nan 0.000 0.431 106 A N 4.463 127.233 122.820 -0.083 0.000 2.322 106 A HA 0.642 4.962 4.320 0.000 0.000 0.269 106 A C -0.837 176.686 177.584 -0.102 0.000 1.094 106 A CA -0.128 51.767 52.037 -0.237 0.000 0.807 106 A CB 0.593 19.309 19.000 -0.474 0.000 1.047 106 A HN 0.692 nan 8.150 nan 0.000 0.487 107 Y N -1.442 118.684 120.300 -0.290 0.000 2.705 107 Y HA 0.703 5.254 4.550 0.000 0.000 0.332 107 Y C 0.207 175.979 175.900 -0.213 0.000 1.221 107 Y CA -0.655 57.317 58.100 -0.213 0.000 1.059 107 Y CB 0.391 38.755 38.460 -0.159 0.000 1.298 107 Y HN 2.173 nan 8.280 nan 0.000 0.459 108 G N 0.547 109.293 108.800 -0.090 0.000 2.728 108 G HA2 0.016 3.976 3.960 0.000 0.000 0.294 108 G HA3 0.016 3.976 3.960 0.000 0.000 0.294 108 G C -0.727 174.096 174.900 -0.127 0.000 1.342 108 G CA -0.522 44.484 45.100 -0.157 0.000 0.866 108 G HN 1.516 nan 8.290 nan 0.000 0.534 109 S N -0.672 114.972 115.700 -0.094 0.000 2.481 109 S HA 0.399 4.869 4.470 0.000 0.000 0.282 109 S C 1.513 176.085 174.600 -0.046 0.000 1.243 109 S CA 0.065 58.234 58.200 -0.051 0.000 1.078 109 S CB -0.023 63.160 63.200 -0.028 0.000 0.916 109 S HN 0.826 nan 8.310 nan 0.000 0.495 110 L N 4.352 125.572 121.223 -0.004 0.000 2.640 110 L HA 0.258 4.598 4.340 0.000 0.000 0.230 110 L C 2.305 179.275 176.870 0.167 0.000 1.123 110 L CA -0.191 54.700 54.840 0.085 0.000 0.900 110 L CB -0.195 41.913 42.059 0.081 0.000 1.146 110 L HN 0.529 nan 8.230 nan 0.000 0.484 111 R N 0.312 120.867 120.500 0.092 0.000 2.083 111 R HA -0.137 4.203 4.340 0.000 0.000 0.237 111 R C 2.158 178.508 176.300 0.083 0.000 1.137 111 R CA 1.529 57.676 56.100 0.078 0.000 0.951 111 R CB -0.667 29.659 30.300 0.043 0.000 0.851 111 R HN 0.079 nan 8.270 nan 0.000 0.434 112 V N -1.164 118.802 119.914 0.088 0.000 2.323 112 V HA -0.204 3.916 4.120 0.000 0.000 0.244 112 V C 1.812 177.965 176.094 0.098 0.000 1.041 112 V CA 1.637 63.980 62.300 0.072 0.000 1.025 112 V CB -0.601 31.257 31.823 0.059 0.000 0.656 112 V HN 0.495 nan 8.190 nan 0.000 0.451 113 W N 1.898 123.177 121.300 -0.036 0.000 2.333 113 W HA -0.273 4.387 4.660 -0.000 0.000 0.316 113 W C 2.646 179.146 176.519 -0.031 0.000 1.215 113 W CA 2.479 59.801 57.345 -0.039 0.000 1.278 113 W CB -0.234 29.194 29.460 -0.054 0.000 1.154 113 W HN 0.510 nan 8.180 nan 0.000 0.486 114 E N -0.786 119.512 120.200 0.164 0.000 2.118 114 E HA -0.153 4.197 4.350 0.000 0.000 0.195 114 E C 2.255 178.739 176.600 -0.194 0.000 0.992 114 E CA 1.592 57.945 56.400 -0.078 0.000 0.804 114 E CB -1.314 28.484 29.700 0.163 0.000 0.741 114 E HN 0.353 nan 8.360 nan 0.000 0.458 115 G N 1.314 110.053 108.800 -0.102 0.000 2.422 115 G HA2 -0.222 3.738 3.960 0.000 0.000 0.218 115 G HA3 -0.222 3.738 3.960 0.000 0.000 0.218 115 G C 1.608 176.418 174.900 -0.150 0.000 1.146 115 G CA 0.799 45.841 45.100 -0.097 0.000 0.769 115 G HN 0.170 nan 8.290 nan 0.000 0.547 116 K N -0.347 119.928 120.400 -0.209 0.000 2.098 116 K HA 0.112 4.432 4.320 0.000 0.000 0.203 116 K C 2.547 178.953 176.600 -0.325 0.000 1.051 116 K CA 0.724 56.872 56.287 -0.231 0.000 0.957 116 K CB -0.029 32.348 32.500 -0.205 0.000 0.738 116 K HN 0.210 nan 8.250 nan 0.000 0.447 117 V N 1.665 121.250 119.914 -0.547 0.000 2.379 117 V HA -0.157 3.963 4.120 0.000 0.000 0.243 117 V C 2.173 178.020 176.094 -0.412 0.000 1.035 117 V CA 0.983 62.921 62.300 -0.605 0.000 1.035 117 V CB -0.236 30.895 31.823 -1.155 0.000 0.673 117 V HN 0.208 nan 8.190 nan 0.000 0.457 118 I N 0.679 121.020 120.570 -0.382 0.000 2.208 118 I HA -0.127 4.043 4.170 0.000 0.000 0.245 118 I C 0.038 176.073 176.117 -0.137 0.000 1.097 118 I CA 1.785 62.962 61.300 -0.205 0.000 1.363 118 I CB -2.637 35.287 38.000 -0.127 0.000 1.051 118 I HN 0.353 nan 8.210 nan 0.000 0.413 119 P HA -0.018 nan 4.420 nan 0.000 0.223 119 P C 1.248 178.485 177.300 -0.104 0.000 1.151 119 P CA 1.149 64.189 63.100 -0.099 0.000 0.787 119 P CB 0.086 31.731 31.700 -0.092 0.000 0.788 120 A N -0.395 122.343 122.820 -0.137 0.000 2.238 120 A HA 0.108 4.428 4.320 0.000 0.000 0.210 120 A C 1.610 179.116 177.584 -0.130 0.000 1.179 120 A CA 0.253 52.208 52.037 -0.136 0.000 0.827 120 A CB -0.913 17.988 19.000 -0.166 0.000 0.856 120 A HN 0.336 nan 8.150 nan 0.000 0.488 121 I N -5.462 115.038 120.570 -0.117 0.000 3.927 121 I HA 0.271 4.441 4.170 0.000 0.000 0.332 121 I C 0.986 177.068 176.117 -0.060 0.000 1.485 121 I CA -0.297 60.946 61.300 -0.095 0.000 1.131 121 I CB 0.274 38.222 38.000 -0.087 0.000 1.092 121 I HN -0.223 nan 8.210 nan 0.000 0.410 122 K N 2.039 122.406 120.400 -0.056 0.000 2.074 122 K HA -0.102 4.218 4.320 0.000 0.000 0.209 122 K C 1.102 177.684 176.600 -0.030 0.000 1.048 122 K CA 1.420 57.686 56.287 -0.036 0.000 0.926 122 K CB -0.515 31.963 32.500 -0.036 0.000 0.713 122 K HN 0.468 nan 8.250 nan 0.000 0.444 123 N N 0.511 119.187 118.700 -0.040 0.000 2.398 123 N HA 0.043 4.783 4.740 0.000 0.000 0.188 123 N C 0.430 175.920 175.510 -0.033 0.000 1.122 123 N CA 0.130 53.159 53.050 -0.034 0.000 0.866 123 N CB 0.151 38.615 38.487 -0.038 0.000 0.970 123 N HN 0.144 nan 8.380 nan 0.000 0.462 124 L N 1.189 122.389 121.223 -0.037 0.000 2.439 124 L HA 0.148 4.488 4.340 0.000 0.000 0.269 124 L C 0.635 177.497 176.870 -0.014 0.000 1.179 124 L CA -0.031 54.788 54.840 -0.034 0.000 0.828 124 L CB 0.603 42.636 42.059 -0.043 0.000 1.106 124 L HN -0.173 nan 8.230 nan 0.000 0.467 125 K N 2.570 122.964 120.400 -0.011 0.000 2.211 125 K HA 0.129 4.449 4.320 0.000 0.000 0.275 125 K C 0.044 176.650 176.600 0.010 0.000 1.024 125 K CA -0.657 55.630 56.287 -0.001 0.000 0.887 125 K CB 0.667 33.165 32.500 -0.003 0.000 1.084 125 K HN 0.487 nan 8.250 nan 0.000 0.463 126 N N 1.280 119.991 118.700 0.018 0.000 2.688 126 N HA -0.170 4.570 4.740 0.000 0.000 0.258 126 N C -1.391 174.153 175.510 0.055 0.000 1.016 126 N CA 0.338 53.406 53.050 0.029 0.000 0.747 126 N CB -0.802 37.693 38.487 0.014 0.000 0.895 126 N HN 0.327 nan 8.380 nan 0.000 0.543 127 V N 1.707 121.662 119.914 0.068 0.000 2.435 127 V HA 0.486 4.606 4.120 0.000 0.000 0.290 127 V C 0.258 176.449 176.094 0.161 0.000 1.030 127 V CA -0.834 61.528 62.300 0.103 0.000 0.881 127 V CB 1.830 33.697 31.823 0.075 0.000 0.983 127 V HN 0.336 nan 8.190 nan 0.000 0.445 128 N N 5.419 124.259 118.700 0.232 0.000 2.352 128 N HA 0.632 5.372 4.740 0.000 0.000 0.291 128 N C -1.303 174.467 175.510 0.434 0.000 1.040 128 N CA -0.360 52.919 53.050 0.383 0.000 0.864 128 N CB 2.902 41.665 38.487 0.460 0.000 1.440 128 N HN 0.485 nan 8.380 nan 0.000 0.483 129 I N 1.385 122.229 120.570 0.457 0.000 2.478 129 I HA 0.547 4.717 4.170 0.000 0.000 0.287 129 I C -0.565 175.627 176.117 0.126 0.000 1.042 129 I CA -0.716 60.758 61.300 0.291 0.000 1.067 129 I CB 1.951 40.130 38.000 0.297 0.000 1.233 129 I HN 0.431 nan 8.210 nan 0.000 0.431 130 A N 4.560 127.267 122.820 -0.189 0.000 2.401 130 A HA 0.959 5.279 4.320 0.000 0.000 0.310 130 A C -0.810 176.583 177.584 -0.317 0.000 1.075 130 A CA -0.619 51.071 52.037 -0.580 0.000 0.746 130 A CB 1.754 19.888 19.000 -1.444 0.000 1.277 130 A HN 0.771 nan 8.150 nan 0.000 0.425 131 A N 0.922 123.572 122.820 -0.283 0.000 2.324 131 A HA 0.658 4.978 4.320 0.000 0.000 0.330 131 A C -0.521 176.938 177.584 -0.208 0.000 1.165 131 A CA -0.447 51.477 52.037 -0.188 0.000 0.813 131 A CB 0.833 19.763 19.000 -0.116 0.000 1.197 131 A HN 1.137 nan 8.150 nan 0.000 0.484 132 V N 3.980 123.804 119.914 -0.149 0.000 2.432 132 V HA 0.302 4.422 4.120 0.000 0.000 0.275 132 V C -2.121 173.913 176.094 -0.100 0.000 1.043 132 V CA -1.340 60.870 62.300 -0.150 0.000 0.925 132 V CB 0.968 32.712 31.823 -0.132 0.000 0.985 132 V HN 0.805 nan 8.190 nan 0.000 0.466 133 P HA 0.124 nan 4.420 nan 0.000 0.268 133 P C 0.381 177.642 177.300 -0.064 0.000 1.205 133 P CA -0.119 62.935 63.100 -0.078 0.000 0.771 133 P CB 0.744 32.394 31.700 -0.084 0.000 0.858 134 Q N 2.633 122.409 119.800 -0.040 0.000 2.172 134 Q HA -0.186 4.154 4.340 0.000 0.000 0.200 134 Q C 1.336 177.308 176.000 -0.047 0.000 0.964 134 Q CA 2.005 57.791 55.803 -0.028 0.000 0.855 134 Q CB -0.546 28.187 28.738 -0.007 0.000 0.918 134 Q HN 0.534 nan 8.270 nan 0.000 0.444 135 D N -0.558 119.813 120.400 -0.048 0.000 2.092 135 D HA -0.180 4.460 4.640 0.000 0.000 0.193 135 D C 1.838 178.092 176.300 -0.075 0.000 0.994 135 D CA 1.575 55.545 54.000 -0.051 0.000 0.828 135 D CB -1.031 39.747 40.800 -0.037 0.000 0.963 135 D HN 0.211 nan 8.370 nan 0.000 0.450 136 V N -0.295 119.565 119.914 -0.090 0.000 2.548 136 V HA -0.104 4.016 4.120 0.000 0.000 0.249 136 V C 2.395 178.392 176.094 -0.162 0.000 1.055 136 V CA 1.160 63.384 62.300 -0.127 0.000 1.065 136 V CB -0.480 31.272 31.823 -0.119 0.000 0.681 136 V HN 0.216 nan 8.190 nan 0.000 0.462 137 L N 0.578 121.719 121.223 -0.136 0.000 2.046 137 L HA -0.159 4.181 4.340 0.000 0.000 0.208 137 L C 2.350 179.140 176.870 -0.134 0.000 1.077 137 L CA 2.289 57.042 54.840 -0.145 0.000 0.747 137 L CB -0.903 41.069 42.059 -0.146 0.000 0.896 137 L HN 0.428 nan 8.230 nan 0.000 0.432 138 E N -1.067 119.068 120.200 -0.107 0.000 2.077 138 E HA -0.192 4.158 4.350 0.000 0.000 0.193 138 E C 2.180 178.717 176.600 -0.105 0.000 0.989 138 E CA 1.461 57.808 56.400 -0.088 0.000 0.800 138 E CB -0.161 29.503 29.700 -0.060 0.000 0.746 138 E HN 0.411 nan 8.360 nan 0.000 0.452 139 V N 1.448 121.276 119.914 -0.144 0.000 2.287 139 V HA -0.275 3.846 4.120 0.000 0.000 0.248 139 V C 2.327 178.262 176.094 -0.265 0.000 1.053 139 V CA 1.553 63.728 62.300 -0.209 0.000 1.027 139 V CB -0.403 31.244 31.823 -0.295 0.000 0.646 139 V HN 0.272 nan 8.190 nan 0.000 0.447 140 L N -0.231 120.821 121.223 -0.286 0.000 2.083 140 L HA -0.146 4.194 4.340 0.000 0.000 0.209 140 L C 2.551 179.418 176.870 -0.004 0.000 1.083 140 L CA 1.659 56.392 54.840 -0.179 0.000 0.752 140 L CB -0.598 41.364 42.059 -0.161 0.000 0.899 140 L HN 0.373 nan 8.230 nan 0.000 0.433 141 A N -0.709 122.084 122.820 -0.046 0.000 1.984 141 A HA -0.071 4.249 4.320 0.000 0.000 0.214 141 A C 1.281 178.845 177.584 -0.034 0.000 1.173 141 A CA 0.012 52.024 52.037 -0.042 0.000 0.673 141 A CB -0.151 18.790 19.000 -0.099 0.000 0.830 141 A HN 0.187 nan 8.150 nan 0.000 0.453 142 K N 1.659 122.038 120.400 -0.036 0.000 2.466 142 K HA 0.053 4.373 4.320 0.000 0.000 0.278 142 K C -0.678 175.924 176.600 0.004 0.000 1.048 142 K CA 0.353 56.628 56.287 -0.021 0.000 1.088 142 K CB -0.156 32.329 32.500 -0.026 0.000 0.884 142 K HN 0.463 nan 8.250 nan 0.000 0.478 146 R N -0.547 119.925 120.500 -0.048 0.000 2.115 146 R HA 0.121 4.461 4.340 0.000 0.000 0.230 146 R C 0.619 176.894 176.300 -0.042 0.000 1.111 146 R CA 0.888 56.844 56.100 -0.240 0.000 0.976 146 R CB -0.420 29.697 30.300 -0.305 0.000 0.870 146 R HN 0.325 nan 8.270 nan 0.000 0.445 147 V N 2.893 122.814 119.914 0.012 0.000 2.328 147 V HA 0.298 4.418 4.120 0.000 0.000 0.278 147 V C 0.190 176.329 176.094 0.076 0.000 1.021 147 V CA -0.557 61.768 62.300 0.042 0.000 0.838 147 V CB 1.334 33.169 31.823 0.020 0.000 0.999 147 V HN 0.005 nan 8.190 nan 0.000 0.447 148 I N 5.604 126.227 120.570 0.088 0.000 2.297 148 I HA 0.371 4.541 4.170 0.000 0.000 0.291 148 I C 0.233 176.401 176.117 0.084 0.000 1.033 148 I CA -0.159 61.174 61.300 0.055 0.000 1.253 148 I CB 0.714 38.651 38.000 -0.106 0.000 1.396 148 I HN 0.481 nan 8.210 nan 0.000 0.476 149 K N 6.271 126.755 120.400 0.140 0.000 2.367 149 K HA 0.415 4.735 4.320 0.000 0.000 0.263 149 K C -1.540 175.297 176.600 0.394 0.000 1.000 149 K CA -0.610 55.776 56.287 0.165 0.000 0.891 149 K CB 1.508 34.084 32.500 0.127 0.000 1.117 149 K HN 0.340 nan 8.250 nan 0.000 0.443 150 W N 1.772 123.132 121.300 0.099 0.000 2.656 150 W HA 0.277 4.937 4.660 -0.000 0.000 0.327 150 W C -0.582 175.967 176.519 0.050 0.000 1.041 150 W CA -0.994 56.425 57.345 0.123 0.000 1.229 150 W CB 1.485 31.092 29.460 0.245 0.000 1.397 150 W HN 0.437 nan 8.180 nan 0.000 0.479 151 D N 1.959 122.502 120.400 0.238 0.000 2.274 151 D HA 0.492 5.132 4.640 0.000 0.000 0.239 151 D C -0.063 176.309 176.300 0.119 0.000 1.104 151 D CA -0.086 53.996 54.000 0.136 0.000 0.840 151 D CB 1.841 42.687 40.800 0.076 0.000 1.100 151 D HN -0.115 nan 8.370 nan 0.000 0.477 155 S N 4.879 120.708 115.700 0.214 0.000 2.619 155 S HA 0.450 4.920 4.470 0.000 0.000 0.280 155 S C -0.114 174.591 174.600 0.173 0.000 1.150 155 S CA -0.247 58.066 58.200 0.188 0.000 0.978 155 S CB 1.144 64.478 63.200 0.223 0.000 1.041 155 S HN 0.723 nan 8.310 nan 0.000 0.485 156 E N 2.795 123.063 120.200 0.112 0.000 2.360 156 E HA -0.265 4.085 4.350 0.000 0.000 0.238 156 E C 0.913 177.575 176.600 0.103 0.000 1.186 156 E CA 0.732 57.188 56.400 0.094 0.000 0.719 156 E CB -1.778 27.979 29.700 0.095 0.000 1.236 156 E HN 1.471 nan 8.360 nan 0.000 0.386 157 G N -0.933 107.942 108.800 0.124 0.000 2.205 157 G HA2 -0.352 3.608 3.960 0.000 0.000 0.261 157 G HA3 -0.352 3.608 3.960 0.000 0.000 0.261 157 G C 0.397 175.381 174.900 0.139 0.000 0.980 157 G CA 0.643 45.857 45.100 0.191 0.000 0.632 157 G HN 0.330 nan 8.290 nan 0.000 0.533 158 T N 0.929 115.499 114.554 0.026 0.000 2.837 158 T HA 0.555 4.905 4.350 0.000 0.000 0.285 158 T C 0.224 174.739 174.700 -0.308 0.000 0.984 158 T CA -0.268 61.702 62.100 -0.217 0.000 1.049 158 T CB 2.496 71.135 68.868 -0.382 0.000 0.947 158 T HN 0.460 nan 8.240 nan 0.000 0.472 159 V N 4.233 123.900 119.914 -0.413 0.000 2.370 159 V HA 0.440 4.560 4.120 0.000 0.000 0.279 159 V C -0.750 175.051 176.094 -0.489 0.000 1.029 159 V CA -0.718 61.408 62.300 -0.290 0.000 0.870 159 V CB 0.282 31.983 31.823 -0.204 0.000 0.984 159 V HN 0.754 nan 8.190 nan 0.000 0.451 160 F N 3.835 123.753 119.950 -0.053 0.000 2.402 160 F HA 0.565 5.092 4.527 0.000 0.000 0.355 160 F C 0.055 175.788 175.800 -0.113 0.000 1.123 160 F CA -0.791 57.163 58.000 -0.078 0.000 1.021 160 F CB 1.725 40.691 39.000 -0.058 0.000 1.160 160 F HN 0.176 nan 8.300 nan 0.000 0.451 161 V N 2.778 122.662 119.914 -0.049 0.000 2.370 161 V HA 0.394 4.514 4.120 0.000 0.000 0.283 161 V C -0.079 175.919 176.094 -0.160 0.000 1.023 161 V CA -0.607 61.563 62.300 -0.216 0.000 0.857 161 V CB 1.574 33.025 31.823 -0.620 0.000 0.985 161 V HN 0.739 nan 8.190 nan 0.000 0.443 162 T N 5.014 119.503 114.554 -0.108 0.000 2.749 162 T HA 0.523 4.873 4.350 0.000 0.000 0.287 162 T C -0.289 174.405 174.700 -0.009 0.000 0.970 162 T CA -0.528 61.521 62.100 -0.085 0.000 0.980 162 T CB 1.074 69.918 68.868 -0.038 0.000 0.924 162 T HN 0.932 nan 8.240 nan 0.000 0.456 163 D N 1.142 121.563 120.400 0.034 0.000 2.784 163 D HA 0.213 4.854 4.640 0.000 0.000 0.256 163 D C 0.852 177.238 176.300 0.143 0.000 1.129 163 D CA -0.686 53.423 54.000 0.181 0.000 1.102 163 D CB 0.118 41.089 40.800 0.285 0.000 1.330 163 D HN 0.373 nan 8.370 nan 0.000 0.626 164 D N -0.721 119.781 120.400 0.170 0.000 2.350 164 D HA -0.156 4.484 4.640 0.000 0.000 0.216 164 D C 0.989 177.348 176.300 0.099 0.000 0.968 164 D CA 0.643 54.714 54.000 0.118 0.000 0.894 164 D CB -0.021 40.849 40.800 0.116 0.000 0.909 164 D HN 0.339 nan 8.370 nan 0.000 0.520 165 R N -0.303 120.281 120.500 0.139 0.000 2.437 165 R HA 0.432 4.772 4.340 0.000 0.000 0.257 165 R C 0.907 177.244 176.300 0.063 0.000 0.927 165 R CA 0.353 56.531 56.100 0.131 0.000 1.078 165 R CB 1.409 31.820 30.300 0.185 0.000 1.161 165 R HN 0.266 nan 8.270 nan 0.000 0.529 166 G N 1.046 109.806 108.800 -0.066 0.000 2.293 166 G HA2 -0.176 3.784 3.960 0.000 0.000 0.282 166 G HA3 -0.176 3.784 3.960 0.000 0.000 0.282 166 G C -1.708 172.864 174.900 -0.547 0.000 1.299 166 G CA -0.893 44.059 45.100 -0.247 0.000 1.018 166 G HN 0.101 nan 8.290 nan 0.000 0.478 167 Q N 0.201 119.708 119.800 -0.488 0.000 2.314 167 Q HA 0.617 4.958 4.340 0.000 0.000 0.259 167 Q C -0.843 174.881 176.000 -0.459 0.000 0.951 167 Q CA -0.493 55.070 55.803 -0.399 0.000 0.909 167 Q CB 0.480 29.124 28.738 -0.157 0.000 1.236 167 Q HN 0.628 nan 8.270 nan 0.000 0.444 168 H N 1.760 120.812 119.070 -0.031 0.000 2.489 168 H HA 0.242 4.798 4.556 0.000 0.000 0.343 168 H C -1.123 174.168 175.328 -0.061 0.000 1.086 168 H CA -0.834 55.180 56.048 -0.057 0.000 1.198 168 H CB 1.547 31.231 29.762 -0.130 0.000 1.490 168 H HN 0.570 nan 8.280 nan 0.000 0.504 169 E N 3.342 123.569 120.200 0.046 0.000 2.130 169 E HA 0.296 4.646 4.350 0.000 0.000 0.284 169 E C -1.055 175.420 176.600 -0.209 0.000 1.018 169 E CA -0.678 55.642 56.400 -0.133 0.000 0.817 169 E CB 0.713 30.384 29.700 -0.048 0.000 1.078 169 E HN 0.342 nan 8.360 nan 0.000 0.396 170 V N 5.228 124.947 119.914 -0.324 0.000 2.318 170 V HA 0.150 4.270 4.120 0.000 0.000 0.271 170 V C -0.294 175.610 176.094 -0.315 0.000 1.030 170 V CA -0.646 61.483 62.300 -0.285 0.000 0.844 170 V CB 1.010 32.660 31.823 -0.288 0.000 1.015 170 V HN 0.658 nan 8.190 nan 0.000 0.460 171 Q N 4.968 124.624 119.800 -0.239 0.000 2.400 171 Q HA 0.507 4.847 4.340 0.000 0.000 0.255 171 Q C -0.884 174.997 176.000 -0.198 0.000 1.008 171 Q CA -0.116 55.569 55.803 -0.197 0.000 0.841 171 Q CB 1.119 29.780 28.738 -0.128 0.000 1.220 171 Q HN 0.725 nan 8.270 nan 0.000 0.474 172 L N 2.770 123.841 121.223 -0.252 0.000 2.380 172 L HA 0.302 4.642 4.340 0.000 0.000 0.273 172 L C 0.416 177.118 176.870 -0.280 0.000 1.138 172 L CA -0.279 54.340 54.840 -0.369 0.000 0.832 172 L CB 0.908 42.588 42.059 -0.631 0.000 1.124 172 L HN 0.566 nan 8.230 nan 0.000 0.454 173 Q N 2.651 122.287 119.800 -0.273 0.000 2.360 173 Q HA 0.163 4.503 4.340 0.000 0.000 0.254 173 Q C -1.494 174.386 176.000 -0.201 0.000 0.975 173 Q CA -0.645 55.078 55.803 -0.134 0.000 0.912 173 Q CB 0.686 29.385 28.738 -0.064 0.000 1.212 173 Q HN 0.462 nan 8.270 nan 0.000 0.452 174 W N 5.066 126.395 121.300 0.048 0.000 2.356 174 W HA 0.147 4.807 4.660 0.000 0.000 0.311 174 W C 0.306 176.878 176.519 0.088 0.000 1.328 174 W CA -0.539 56.857 57.345 0.085 0.000 1.251 174 W CB 0.633 30.149 29.460 0.093 0.000 1.280 174 W HN 0.725 nan 8.180 nan 0.000 0.524 175 L N 2.352 123.742 121.223 0.277 0.000 2.221 175 L HA 0.178 4.518 4.340 0.000 0.000 0.202 175 L C 1.204 178.217 176.870 0.238 0.000 1.074 175 L CA 1.215 56.189 54.840 0.224 0.000 0.795 175 L CB -0.650 41.533 42.059 0.207 0.000 0.960 175 L HN 0.367 nan 8.230 nan 0.000 0.458 176 T N -1.868 112.876 114.554 0.315 0.000 2.932 176 T HA 0.546 4.896 4.350 0.000 0.000 0.318 176 T C -0.130 174.768 174.700 0.330 0.000 1.265 176 T CA -0.084 62.168 62.100 0.254 0.000 1.036 176 T CB 1.071 70.043 68.868 0.173 0.000 1.209 176 T HN 0.539 nan 8.240 nan 0.000 0.484 177 G N 2.959 111.873 108.800 0.191 0.000 2.569 177 G HA2 0.003 3.963 3.960 0.000 0.000 0.259 177 G HA3 0.003 3.963 3.960 0.000 0.000 0.259 177 G C -0.439 174.439 174.900 -0.036 0.000 1.263 177 G CA 0.881 46.054 45.100 0.121 0.000 0.928 177 G HN 1.372 nan 8.290 nan 0.000 0.572 178 E N -2.083 118.007 120.200 -0.183 0.000 2.439 178 E HA 0.567 4.917 4.350 0.000 0.000 0.279 178 E C 0.922 177.271 176.600 -0.418 0.000 1.077 178 E CA -0.295 55.643 56.400 -0.770 0.000 0.849 178 E CB 0.758 30.194 29.700 -0.440 0.000 1.408 178 E HN 0.656 nan 8.360 nan 0.000 0.457 179 R N 0.523 120.767 120.500 -0.425 0.000 2.096 179 R HA 0.027 4.367 4.340 0.000 0.000 0.235 179 R C 0.734 177.201 176.300 0.279 0.000 1.127 179 R CA 2.023 58.295 56.100 0.287 0.000 0.968 179 R CB -0.756 29.564 30.300 0.033 0.000 0.861 179 R HN 0.811 nan 8.270 nan 0.000 0.440 180 G N 0.000 108.819 108.800 0.031 0.000 5.446 180 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 180 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 180 G CA 0.000 45.104 45.100 0.007 0.000 0.502 180 G HN 0.000 nan 8.290 nan 0.000 0.925