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 2fkb_1_B DATA FIRST_RESID 8 DATA SEQUENCE STEWVDIVNE ENEVIAQASR EQXRAQCLRH RATYIVVHDG XGKILVQRRT DATA SEQUENCE ETKDFLPGXL DATAGGVVQA DEQLLESARR EAEEELGIAG VPFAEHGQFY DATA SEQUENCE FEDKNCRVWG ALFSCVSHGP FALQEDEVSE VCWLTPEEIT ARCDEFTPDS DATA SEQUENCE LKALALWXKR N 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.554 174.600 -0.077 0.000 1.055 8 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 8 S CB 0.000 63.220 63.200 0.033 0.000 0.593 9 T N 2.223 116.694 114.554 -0.138 0.000 2.930 9 T HA 0.334 4.682 4.350 -0.002 0.000 0.306 9 T C 0.244 174.637 174.700 -0.512 0.000 1.045 9 T CA 0.247 62.102 62.100 -0.408 0.000 1.134 9 T CB 0.583 69.030 68.868 -0.701 0.000 0.961 9 T HN 0.617 nan 8.240 nan 0.000 0.545 10 E N 2.112 122.021 120.200 -0.486 0.000 2.167 10 E HA 0.187 4.536 4.350 -0.002 0.000 0.284 10 E C -1.141 175.166 176.600 -0.488 0.000 1.016 10 E CA -0.686 55.500 56.400 -0.357 0.000 0.817 10 E CB 0.576 30.160 29.700 -0.193 0.000 1.080 10 E HN 0.550 nan 8.360 nan 0.000 0.397 11 W N 3.681 124.971 121.300 -0.016 0.000 2.469 11 W HA 0.462 5.121 4.660 -0.002 0.000 0.320 11 W C -0.768 175.744 176.519 -0.011 0.000 1.086 11 W CA -0.722 56.615 57.345 -0.013 0.000 1.211 11 W CB 1.487 30.944 29.460 -0.006 0.000 1.298 11 W HN 0.172 nan 8.180 nan 0.000 0.525 12 V N 3.178 123.230 119.914 0.230 0.000 2.656 12 V HA 0.177 4.296 4.120 -0.002 0.000 0.307 12 V C -0.328 175.851 176.094 0.141 0.000 1.051 12 V CA -1.055 61.320 62.300 0.126 0.000 0.893 12 V CB 1.766 33.605 31.823 0.027 0.000 0.999 12 V HN 0.367 nan 8.190 nan 0.000 0.426 13 D N 3.952 124.428 120.400 0.127 0.000 2.458 13 D HA 0.219 4.858 4.640 -0.002 0.000 0.243 13 D C -0.363 176.021 176.300 0.140 0.000 1.146 13 D CA 0.355 54.425 54.000 0.118 0.000 0.877 13 D CB 0.896 41.761 40.800 0.108 0.000 1.176 13 D HN 0.130 nan 8.370 nan 0.000 0.461 14 I N 3.159 123.802 120.570 0.120 0.000 2.389 14 I HA 0.192 4.361 4.170 -0.002 0.000 0.288 14 I C 0.282 176.468 176.117 0.114 0.000 0.999 14 I CA -0.910 60.470 61.300 0.133 0.000 1.129 14 I CB 1.293 39.360 38.000 0.112 0.000 1.288 14 I HN 0.050 nan 8.210 nan 0.000 0.444 15 V N 4.387 124.386 119.914 0.142 0.000 2.815 15 V HA 0.625 4.744 4.120 -0.002 0.000 0.314 15 V C -0.023 176.145 176.094 0.124 0.000 1.064 15 V CA -0.869 61.500 62.300 0.116 0.000 0.952 15 V CB 1.768 33.663 31.823 0.120 0.000 1.020 15 V HN 0.898 nan 8.190 nan 0.000 0.439 16 N N 1.761 120.506 118.700 0.074 0.000 2.431 16 N HA 0.193 4.932 4.740 -0.002 0.000 0.289 16 N C 0.731 176.303 175.510 0.102 0.000 1.277 16 N CA -0.075 53.017 53.050 0.070 0.000 0.972 16 N CB 0.531 39.035 38.487 0.029 0.000 1.143 16 N HN 0.826 nan 8.380 nan 0.000 0.578 17 E N -0.109 120.132 120.200 0.067 0.000 2.338 17 E HA -0.166 4.183 4.350 -0.002 0.000 0.197 17 E C 0.411 177.085 176.600 0.123 0.000 1.007 17 E CA 1.187 57.630 56.400 0.071 0.000 0.849 17 E CB -0.303 29.392 29.700 -0.009 0.000 0.774 17 E HN 0.610 nan 8.360 nan 0.000 0.506 18 E N 1.148 121.348 120.200 -0.001 0.000 2.465 18 E HA -0.002 4.346 4.350 -0.002 0.000 0.191 18 E C -0.036 176.336 176.600 -0.380 0.000 1.053 18 E CA -0.167 56.157 56.400 -0.127 0.000 0.869 18 E CB -0.428 29.213 29.700 -0.099 0.000 0.977 18 E HN 0.165 nan 8.360 nan 0.000 0.483 19 N N 2.218 120.640 118.700 -0.463 0.000 2.735 19 N HA -0.156 4.583 4.740 -0.002 0.000 0.248 19 N C -1.028 174.301 175.510 -0.301 0.000 1.083 19 N CA 0.547 53.215 53.050 -0.637 0.000 0.703 19 N CB -0.607 37.051 38.487 -1.382 0.000 1.005 19 N HN 0.097 nan 8.380 nan 0.000 0.550 20 E N -0.377 119.728 120.200 -0.158 0.000 2.191 20 E HA 0.299 4.648 4.350 -0.002 0.000 0.278 20 E C -0.001 176.578 176.600 -0.035 0.000 0.972 20 E CA -0.811 55.535 56.400 -0.090 0.000 0.804 20 E CB 1.577 31.235 29.700 -0.071 0.000 1.110 20 E HN 0.083 nan 8.360 nan 0.000 0.394 21 V N 4.977 124.879 119.914 -0.020 0.000 2.450 21 V HA -0.007 4.112 4.120 -0.002 0.000 0.281 21 V C 1.384 177.484 176.094 0.011 0.000 1.019 21 V CA 0.549 62.855 62.300 0.011 0.000 1.062 21 V CB -0.353 31.480 31.823 0.015 0.000 0.979 21 V HN 0.605 nan 8.190 nan 0.000 0.477 22 I N 2.061 122.646 120.570 0.025 0.000 4.227 22 I HA 0.776 4.945 4.170 -0.002 0.000 0.334 22 I C 0.594 176.726 176.117 0.026 0.000 1.341 22 I CA 0.105 61.417 61.300 0.020 0.000 1.123 22 I CB 0.504 38.517 38.000 0.023 0.000 1.097 22 I HN 0.526 nan 8.210 nan 0.000 0.399 23 A N 0.967 123.810 122.820 0.039 0.000 2.610 23 A HA 0.722 5.041 4.320 -0.002 0.000 0.291 23 A C -1.573 176.046 177.584 0.059 0.000 1.086 23 A CA -0.487 51.577 52.037 0.044 0.000 0.677 23 A CB 1.593 20.626 19.000 0.055 0.000 1.278 23 A HN 0.285 nan 8.150 nan 0.000 0.414 24 Q N 0.205 120.043 119.800 0.063 0.000 2.305 24 Q HA 0.692 5.031 4.340 -0.002 0.000 0.271 24 Q C -1.212 174.888 176.000 0.167 0.000 1.046 24 Q CA -0.535 55.328 55.803 0.100 0.000 0.798 24 Q CB 2.096 30.858 28.738 0.039 0.000 1.286 24 Q HN 1.665 nan 8.270 nan 0.000 0.435 25 A N 1.875 124.837 122.820 0.237 0.000 2.515 25 A HA 0.740 5.059 4.320 -0.002 0.000 0.296 25 A C -0.616 177.140 177.584 0.287 0.000 1.094 25 A CA -0.467 51.732 52.037 0.270 0.000 0.718 25 A CB 1.623 20.700 19.000 0.128 0.000 1.307 25 A HN 0.859 nan 8.150 nan 0.000 0.408 26 S N 0.343 116.109 115.700 0.110 0.000 2.576 26 S HA 0.183 4.651 4.470 -0.002 0.000 0.272 26 S C 1.161 175.648 174.600 -0.189 0.000 1.352 26 S CA 0.237 58.239 58.200 -0.330 0.000 1.021 26 S CB 0.673 63.597 63.200 -0.460 0.000 0.887 26 S HN 0.894 nan 8.310 nan 0.000 0.542 27 R N 0.864 121.215 120.500 -0.248 0.000 2.091 27 R HA -0.177 4.162 4.340 -0.002 0.000 0.238 27 R C 2.195 178.397 176.300 -0.164 0.000 1.136 27 R CA 1.916 57.902 56.100 -0.191 0.000 0.959 27 R CB -0.446 29.740 30.300 -0.190 0.000 0.856 27 R HN 0.939 nan 8.270 nan 0.000 0.437 28 E N 0.246 120.350 120.200 -0.161 0.000 2.058 28 E HA -0.225 4.124 4.350 -0.002 0.000 0.194 28 E C 0.683 177.235 176.600 -0.081 0.000 0.997 28 E CA 0.991 57.324 56.400 -0.113 0.000 0.801 28 E CB 0.049 29.682 29.700 -0.112 0.000 0.746 28 E HN 0.189 nan 8.360 nan 0.000 0.450 32 A N 1.254 124.054 122.820 -0.032 0.000 1.929 32 A HA -0.061 4.258 4.320 -0.002 0.000 0.216 32 A C 1.663 179.251 177.584 0.007 0.000 1.176 32 A CA 1.155 53.188 52.037 -0.006 0.000 0.628 32 A CB -0.154 18.842 19.000 -0.007 0.000 0.816 32 A HN 0.283 nan 8.150 nan 0.000 0.444 33 Q N -2.317 117.486 119.800 0.006 0.000 2.360 33 Q HA 0.165 4.504 4.340 -0.002 0.000 0.202 33 Q C 0.146 176.163 176.000 0.028 0.000 0.915 33 Q CA 0.045 55.860 55.803 0.020 0.000 0.943 33 Q CB 0.101 28.854 28.738 0.026 0.000 1.064 33 Q HN 0.605 nan 8.270 nan 0.000 0.511 34 C N 1.970 121.280 119.300 0.017 0.000 3.514 34 C HA -0.180 4.278 4.460 -0.002 0.000 0.286 34 C C 0.188 175.218 174.990 0.066 0.000 1.302 34 C CA -0.336 58.700 59.018 0.030 0.000 2.239 34 C CB -2.113 25.657 27.740 0.050 0.000 1.429 34 C HN 0.399 nan 8.230 nan 0.000 0.565 35 L N 2.909 124.174 121.223 0.069 0.000 2.395 35 L HA 0.409 4.748 4.340 -0.002 0.000 0.269 35 L C 1.064 178.067 176.870 0.221 0.000 1.133 35 L CA -0.148 54.761 54.840 0.115 0.000 0.812 35 L CB 0.399 42.512 42.059 0.090 0.000 1.125 35 L HN 0.473 nan 8.230 nan 0.000 0.452 36 R N 2.823 123.446 120.500 0.205 0.000 2.449 36 R HA 0.143 4.482 4.340 -0.002 0.000 0.296 36 R C -0.567 175.898 176.300 0.275 0.000 1.047 36 R CA -0.097 56.142 56.100 0.232 0.000 1.018 36 R CB 0.214 30.655 30.300 0.234 0.000 0.962 36 R HN 0.700 nan 8.270 nan 0.000 0.428 37 H N 2.332 121.493 119.070 0.152 0.000 3.048 37 H HA 0.498 5.053 4.556 -0.002 0.000 0.296 37 H C -0.888 174.550 175.328 0.184 0.000 1.508 37 H CA -1.128 55.002 56.048 0.136 0.000 1.250 37 H CB 1.030 30.832 29.762 0.068 0.000 1.896 37 H HN 0.473 nan 8.280 nan 0.000 0.604 38 R N -0.041 120.572 120.500 0.189 0.000 2.664 38 R HA 0.771 5.110 4.340 -0.002 0.000 0.286 38 R C -1.020 175.382 176.300 0.171 0.000 0.967 38 R CA -0.778 55.412 56.100 0.150 0.000 0.933 38 R CB 2.177 32.575 30.300 0.164 0.000 1.146 38 R HN 0.800 nan 8.270 nan 0.000 0.468 39 A N 0.701 123.594 122.820 0.122 0.000 2.556 39 A HA 0.589 4.908 4.320 -0.002 0.000 0.294 39 A C -0.650 176.953 177.584 0.032 0.000 1.091 39 A CA -0.777 51.287 52.037 0.045 0.000 0.704 39 A CB 1.768 20.732 19.000 -0.060 0.000 1.300 39 A HN 0.695 nan 8.150 nan 0.000 0.406 40 T N -1.430 113.087 114.554 -0.062 0.000 2.929 40 T HA 0.705 5.053 4.350 -0.002 0.000 0.284 40 T C -1.094 173.464 174.700 -0.236 0.000 1.014 40 T CA -0.247 61.904 62.100 0.084 0.000 1.051 40 T CB 0.746 69.712 68.868 0.164 0.000 1.028 40 T HN 0.426 nan 8.240 nan 0.000 0.485 41 Y N 0.951 121.409 120.300 0.263 0.000 2.327 41 Y HA 0.549 5.098 4.550 -0.001 0.000 0.325 41 Y C -0.466 175.531 175.900 0.161 0.000 0.999 41 Y CA -1.250 56.963 58.100 0.190 0.000 1.195 41 Y CB 1.278 39.898 38.460 0.267 0.000 1.132 41 Y HN 0.587 nan 8.280 nan 0.000 0.455 42 I N 3.918 124.547 120.570 0.098 0.000 2.354 42 I HA 0.313 4.482 4.170 -0.002 0.000 0.286 42 I C -0.553 175.473 176.117 -0.152 0.000 1.007 42 I CA -0.857 60.402 61.300 -0.069 0.000 1.167 42 I CB 1.333 39.132 38.000 -0.335 0.000 1.320 42 I HN 0.242 nan 8.210 nan 0.000 0.458 43 V N 7.477 127.242 119.914 -0.249 0.000 2.403 43 V HA 0.071 4.189 4.120 -0.002 0.000 0.265 43 V C 0.346 176.266 176.094 -0.290 0.000 1.034 43 V CA -0.307 61.735 62.300 -0.430 0.000 1.036 43 V CB 0.687 31.875 31.823 -1.058 0.000 1.032 43 V HN 0.410 nan 8.190 nan 0.000 0.478 44 V N 7.094 126.899 119.914 -0.182 0.000 2.368 44 V HA 0.375 4.494 4.120 -0.002 0.000 0.266 44 V C 0.082 176.249 176.094 0.123 0.000 1.045 44 V CA -0.401 61.864 62.300 -0.058 0.000 0.899 44 V CB 0.249 31.980 31.823 -0.155 0.000 1.006 44 V HN 1.119 nan 8.190 nan 0.000 0.470 45 H N 1.346 120.477 119.070 0.102 0.000 2.834 45 H HA 0.679 5.234 4.556 -0.002 0.000 0.369 45 H C -0.072 175.434 175.328 0.297 0.000 1.174 45 H CA -1.032 55.173 56.048 0.261 0.000 1.165 45 H CB 1.600 31.398 29.762 0.059 0.000 1.820 45 H HN 0.453 nan 8.280 nan 0.000 0.558 46 D N 0.428 120.895 120.400 0.112 0.000 2.369 46 D HA 0.222 4.861 4.640 -0.002 0.000 0.211 46 D C 1.044 177.376 176.300 0.052 0.000 1.077 46 D CA 0.374 54.291 54.000 -0.138 0.000 0.842 46 D CB -0.022 40.400 40.800 -0.631 0.000 0.947 46 D HN 1.099 nan 8.370 nan 0.000 0.509 50 K N 0.575 121.077 120.400 0.170 0.000 2.267 50 K HA 0.717 5.035 4.320 -0.002 0.000 0.246 50 K C -0.974 175.900 176.600 0.458 0.000 0.954 50 K CA -0.948 55.496 56.287 0.263 0.000 0.824 50 K CB 2.307 34.943 32.500 0.226 0.000 1.167 50 K HN -0.063 nan 8.250 nan 0.000 0.431 51 I N 2.575 123.412 120.570 0.445 0.000 2.433 51 I HA 0.226 4.395 4.170 -0.002 0.000 0.292 51 I C -0.330 175.902 176.117 0.192 0.000 1.001 51 I CA -0.983 60.503 61.300 0.311 0.000 1.119 51 I CB 1.246 39.306 38.000 0.100 0.000 1.289 51 I HN 0.491 nan 8.210 nan 0.000 0.438 52 L N 7.507 128.610 121.223 -0.201 0.000 2.407 52 L HA 0.280 4.618 4.340 -0.002 0.000 0.282 52 L C -0.211 176.429 176.870 -0.383 0.000 1.110 52 L CA 0.240 54.638 54.840 -0.738 0.000 0.863 52 L CB 0.516 41.801 42.059 -1.290 0.000 1.207 52 L HN 0.327 nan 8.230 nan 0.000 0.454 53 V N 5.187 124.955 119.914 -0.244 0.000 2.743 53 V HA 0.393 4.512 4.120 -0.002 0.000 0.301 53 V C -0.016 175.963 176.094 -0.191 0.000 1.057 53 V CA -0.550 61.696 62.300 -0.090 0.000 1.006 53 V CB 1.635 33.520 31.823 0.102 0.000 1.024 53 V HN 0.821 nan 8.190 nan 0.000 0.473 54 Q N 4.081 123.787 119.800 -0.157 0.000 2.353 54 Q HA 0.509 4.848 4.340 -0.002 0.000 0.268 54 Q C -0.800 175.096 176.000 -0.173 0.000 1.045 54 Q CA -0.852 54.843 55.803 -0.181 0.000 0.811 54 Q CB 1.913 30.550 28.738 -0.168 0.000 1.305 54 Q HN 0.726 nan 8.270 nan 0.000 0.447 55 R N 3.440 123.842 120.500 -0.164 0.000 2.229 55 R HA 0.343 4.681 4.340 -0.002 0.000 0.328 55 R C -0.678 175.547 176.300 -0.125 0.000 1.009 55 R CA -0.407 55.597 56.100 -0.160 0.000 0.864 55 R CB 0.774 30.987 30.300 -0.144 0.000 1.085 55 R HN 0.642 nan 8.270 nan 0.000 0.453 56 R N 2.023 122.450 120.500 -0.122 0.000 2.489 56 R HA 0.019 4.358 4.340 -0.002 0.000 0.287 56 R C 0.304 176.556 176.300 -0.079 0.000 1.053 56 R CA 0.069 56.114 56.100 -0.091 0.000 1.036 56 R CB 0.834 31.082 30.300 -0.086 0.000 0.966 56 R HN 0.515 nan 8.270 nan 0.000 0.432 57 T N 1.410 115.927 114.554 -0.062 0.000 2.937 57 T HA -0.051 4.298 4.350 -0.002 0.000 0.316 57 T C 1.304 175.974 174.700 -0.049 0.000 1.079 57 T CA -0.241 61.828 62.100 -0.052 0.000 1.131 57 T CB 0.549 69.392 68.868 -0.041 0.000 1.000 57 T HN 0.507 nan 8.240 nan 0.000 0.549 58 E N 1.794 121.967 120.200 -0.045 0.000 2.268 58 E HA -0.067 4.282 4.350 -0.002 0.000 0.195 58 E C 2.098 178.678 176.600 -0.033 0.000 0.995 58 E CA 1.318 57.693 56.400 -0.043 0.000 0.836 58 E CB -0.352 29.324 29.700 -0.039 0.000 0.763 58 E HN 0.877 nan 8.360 nan 0.000 0.491 59 T N -0.507 114.030 114.554 -0.028 0.000 3.317 59 T HA 0.030 4.379 4.350 -0.002 0.000 0.250 59 T C 0.659 175.349 174.700 -0.017 0.000 1.106 59 T CA -0.302 61.785 62.100 -0.022 0.000 0.986 59 T CB -0.416 68.439 68.868 -0.021 0.000 1.010 59 T HN 0.048 nan 8.240 nan 0.000 0.560 60 K N 1.279 121.669 120.400 -0.017 0.000 2.143 60 K HA 0.225 4.543 4.320 -0.002 0.000 0.272 60 K C 0.546 177.156 176.600 0.018 0.000 1.001 60 K CA -0.435 55.851 56.287 -0.001 0.000 0.915 60 K CB 1.080 33.582 32.500 0.002 0.000 1.047 60 K HN 0.041 nan 8.250 nan 0.000 0.458 61 D N 2.600 123.023 120.400 0.037 0.000 2.355 61 D HA -0.301 4.338 4.640 -0.002 0.000 0.192 61 D C 0.229 176.615 176.300 0.144 0.000 1.014 61 D CA 1.744 55.787 54.000 0.072 0.000 0.862 61 D CB -0.369 40.470 40.800 0.064 0.000 0.986 61 D HN 0.522 nan 8.370 nan 0.000 0.456 62 F N 0.561 120.496 119.950 -0.026 0.000 2.426 62 F HA 0.334 4.860 4.527 -0.002 0.000 0.348 62 F C 0.234 176.027 175.800 -0.013 0.000 1.124 62 F CA -1.059 56.933 58.000 -0.014 0.000 1.008 62 F CB 0.846 39.840 39.000 -0.009 0.000 1.139 62 F HN -0.075 nan 8.300 nan 0.000 0.452 63 L N 5.918 126.819 121.223 -0.537 0.000 3.795 63 L HA -0.174 4.165 4.340 -0.002 0.000 0.489 63 L C -2.317 174.419 176.870 -0.222 0.000 1.259 63 L CA -0.513 54.050 54.840 -0.462 0.000 0.765 63 L CB -1.598 40.058 42.059 -0.672 0.000 1.519 63 L HN 0.391 nan 8.230 nan 0.000 0.842 64 P HA 0.383 nan 4.420 nan 0.000 0.275 64 P C 0.781 178.020 177.300 -0.103 0.000 1.228 64 P CA 1.376 64.421 63.100 -0.092 0.000 0.786 64 P CB 1.585 33.248 31.700 -0.061 0.000 0.927 68 D N 1.270 121.595 120.400 -0.124 0.000 2.217 68 D HA 0.639 5.278 4.640 -0.002 0.000 0.243 68 D C 0.493 176.896 176.300 0.171 0.000 1.054 68 D CA -0.113 53.920 54.000 0.055 0.000 0.838 68 D CB 2.340 43.143 40.800 0.005 0.000 1.162 68 D HN 0.659 nan 8.370 nan 0.000 0.472 69 A N 1.961 124.955 122.820 0.290 0.000 2.206 69 A HA 0.106 4.425 4.320 -0.002 0.000 0.211 69 A C 0.884 178.487 177.584 0.031 0.000 1.158 69 A CA 0.663 52.806 52.037 0.177 0.000 0.761 69 A CB -0.184 18.824 19.000 0.012 0.000 0.801 69 A HN 0.536 nan 8.150 nan 0.000 0.473 70 T N -3.912 110.668 114.554 0.043 0.000 2.903 70 T HA 0.725 5.074 4.350 -0.002 0.000 0.299 70 T C -0.206 174.469 174.700 -0.041 0.000 1.093 70 T CA -0.236 61.865 62.100 0.002 0.000 1.002 70 T CB 1.563 70.514 68.868 0.139 0.000 1.127 70 T HN 0.657 nan 8.240 nan 0.000 0.488 71 A N 0.726 123.489 122.820 -0.095 0.000 2.296 71 A HA 0.970 5.289 4.320 -0.002 0.000 0.264 71 A C 0.996 178.520 177.584 -0.100 0.000 1.097 71 A CA 0.252 52.225 52.037 -0.107 0.000 0.811 71 A CB -0.333 18.592 19.000 -0.124 0.000 1.072 71 A HN 2.372 nan 8.150 nan 0.000 0.495 72 G N -2.076 106.660 108.800 -0.107 0.000 2.331 72 G HA2 0.606 4.565 3.960 -0.002 0.000 0.402 72 G HA3 0.606 4.565 3.960 -0.002 0.000 0.402 72 G C -0.060 174.747 174.900 -0.156 0.000 1.275 72 G CA 0.094 45.112 45.100 -0.137 0.000 1.003 72 G HN 2.640 nan 8.290 nan 0.000 0.500 73 G N -2.494 106.200 108.800 -0.177 0.000 2.335 73 G HA2 0.601 4.560 3.960 -0.002 0.000 0.291 73 G HA3 0.601 4.560 3.960 -0.002 0.000 0.291 73 G C -0.886 173.970 174.900 -0.073 0.000 1.261 73 G CA 0.403 45.426 45.100 -0.128 0.000 0.871 73 G HN 1.705 nan 8.290 nan 0.000 0.491 74 V N 0.589 120.489 119.914 -0.023 0.000 2.572 74 V HA 0.319 4.438 4.120 -0.002 0.000 0.291 74 V C 0.789 176.910 176.094 0.045 0.000 1.039 74 V CA -0.330 61.993 62.300 0.039 0.000 1.055 74 V CB 1.259 33.063 31.823 -0.032 0.000 0.969 74 V HN 0.562 nan 8.190 nan 0.000 0.482 75 V N 6.260 126.230 119.914 0.093 0.000 2.470 75 V HA 0.137 4.256 4.120 -0.002 0.000 0.276 75 V C 0.480 176.624 176.094 0.083 0.000 1.040 75 V CA -0.131 62.221 62.300 0.086 0.000 1.008 75 V CB 0.681 32.570 31.823 0.110 0.000 0.990 75 V HN 0.935 nan 8.190 nan 0.000 0.477 76 Q N 2.632 122.473 119.800 0.068 0.000 2.318 76 Q HA 0.625 4.964 4.340 -0.002 0.000 0.222 76 Q C 0.385 176.443 176.000 0.096 0.000 1.003 76 Q CA -0.575 55.276 55.803 0.081 0.000 0.936 76 Q CB 0.889 29.669 28.738 0.071 0.000 1.204 76 Q HN 0.886 nan 8.270 nan 0.000 0.524 77 A N 1.699 124.597 122.820 0.129 0.000 2.546 77 A HA -0.014 4.305 4.320 -0.002 0.000 0.243 77 A C 0.002 177.626 177.584 0.067 0.000 1.063 77 A CA 0.191 52.291 52.037 0.106 0.000 0.757 77 A CB -0.151 18.924 19.000 0.125 0.000 0.991 77 A HN 0.878 nan 8.150 nan 0.000 0.503 78 D N 0.265 120.694 120.400 0.049 0.000 3.079 78 D HA -0.132 4.506 4.640 -0.002 0.000 0.214 78 D C 0.101 176.422 176.300 0.035 0.000 1.145 78 D CA 1.735 55.754 54.000 0.032 0.000 0.958 78 D CB -1.180 39.629 40.800 0.015 0.000 1.117 78 D HN 0.879 nan 8.370 nan 0.000 0.416 79 E N 0.348 120.576 120.200 0.047 0.000 2.354 79 E HA 0.198 4.547 4.350 -0.002 0.000 0.269 79 E C 0.409 177.038 176.600 0.049 0.000 1.036 79 E CA -0.126 56.300 56.400 0.044 0.000 0.876 79 E CB 0.697 30.426 29.700 0.049 0.000 1.009 79 E HN 0.186 nan 8.360 nan 0.000 0.416 80 Q N 2.005 121.831 119.800 0.043 0.000 2.373 80 Q HA 0.058 4.397 4.340 -0.002 0.000 0.255 80 Q C 1.178 177.226 176.000 0.080 0.000 0.980 80 Q CA -0.120 55.717 55.803 0.056 0.000 0.882 80 Q CB 0.869 29.634 28.738 0.045 0.000 1.249 80 Q HN 0.565 nan 8.270 nan 0.000 0.438 81 L N 1.328 122.627 121.223 0.126 0.000 2.012 81 L HA -0.238 4.100 4.340 -0.002 0.000 0.210 81 L C 2.001 178.976 176.870 0.175 0.000 1.073 81 L CA 0.873 55.836 54.840 0.205 0.000 0.748 81 L CB -0.460 41.784 42.059 0.308 0.000 0.891 81 L HN 0.656 nan 8.230 nan 0.000 0.431 82 L N 0.398 121.718 121.223 0.160 0.000 2.056 82 L HA -0.208 4.131 4.340 -0.002 0.000 0.207 82 L C 2.608 179.427 176.870 -0.085 0.000 1.078 82 L CA 1.948 56.791 54.840 0.005 0.000 0.749 82 L CB -0.709 41.406 42.059 0.093 0.000 0.901 82 L HN 0.436 nan 8.230 nan 0.000 0.433 83 E N -1.530 118.653 120.200 -0.028 0.000 2.153 83 E HA -0.222 4.127 4.350 -0.002 0.000 0.194 83 E C 2.119 178.696 176.600 -0.039 0.000 0.988 83 E CA 1.359 57.731 56.400 -0.047 0.000 0.811 83 E CB -0.424 29.264 29.700 -0.021 0.000 0.746 83 E HN 0.491 nan 8.360 nan 0.000 0.466 84 S N 0.305 116.000 115.700 -0.009 0.000 2.355 84 S HA -0.089 4.379 4.470 -0.002 0.000 0.222 84 S C 2.148 176.739 174.600 -0.014 0.000 1.031 84 S CA 1.274 59.477 58.200 0.005 0.000 0.993 84 S CB -0.425 62.800 63.200 0.042 0.000 0.859 84 S HN 0.503 nan 8.310 nan 0.000 0.453 85 A N 1.756 124.543 122.820 -0.055 0.000 1.892 85 A HA -0.161 4.158 4.320 -0.002 0.000 0.218 85 A C 2.224 179.862 177.584 0.090 0.000 1.188 85 A CA 1.784 53.781 52.037 -0.067 0.000 0.631 85 A CB -0.704 18.014 19.000 -0.470 0.000 0.822 85 A HN 0.621 nan 8.150 nan 0.000 0.447 86 R N -1.191 119.302 120.500 -0.011 0.000 2.081 86 R HA -0.117 4.221 4.340 -0.002 0.000 0.235 86 R C 2.564 178.840 176.300 -0.041 0.000 1.131 86 R CA 1.549 57.578 56.100 -0.119 0.000 0.960 86 R CB -0.326 29.800 30.300 -0.290 0.000 0.856 86 R HN 0.627 nan 8.270 nan 0.000 0.436 87 R N 0.974 121.454 120.500 -0.034 0.000 2.081 87 R HA -0.153 4.186 4.340 -0.002 0.000 0.235 87 R C 1.778 178.078 176.300 -0.001 0.000 1.131 87 R CA 1.513 57.602 56.100 -0.018 0.000 0.960 87 R CB 0.016 30.308 30.300 -0.014 0.000 0.856 87 R HN 0.164 nan 8.270 nan 0.000 0.436 88 E N 0.347 120.551 120.200 0.006 0.000 2.051 88 E HA -0.165 4.184 4.350 -0.002 0.000 0.192 88 E C 1.933 178.542 176.600 0.015 0.000 0.991 88 E CA 1.306 57.706 56.400 0.000 0.000 0.799 88 E CB -0.269 29.421 29.700 -0.017 0.000 0.748 88 E HN 0.486 nan 8.360 nan 0.000 0.449 89 A N 1.273 124.132 122.820 0.065 0.000 1.933 89 A HA -0.238 4.081 4.320 -0.002 0.000 0.218 89 A C 2.113 179.741 177.584 0.073 0.000 1.175 89 A CA 1.815 53.910 52.037 0.098 0.000 0.628 89 A CB -0.472 18.696 19.000 0.281 0.000 0.814 89 A HN 0.270 nan 8.150 nan 0.000 0.444 90 E N -0.371 119.859 120.200 0.050 0.000 2.047 90 E HA -0.196 4.153 4.350 -0.002 0.000 0.191 90 E C 1.983 178.596 176.600 0.022 0.000 0.987 90 E CA 1.277 57.695 56.400 0.030 0.000 0.799 90 E CB -0.103 29.599 29.700 0.003 0.000 0.752 90 E HN 0.741 nan 8.360 nan 0.000 0.449 91 E N 0.075 120.281 120.200 0.009 0.000 2.077 91 E HA -0.196 4.152 4.350 -0.002 0.000 0.193 91 E C 2.006 178.604 176.600 -0.002 0.000 0.989 91 E CA 1.262 57.662 56.400 0.001 0.000 0.800 91 E CB 0.055 29.750 29.700 -0.008 0.000 0.746 91 E HN 0.322 nan 8.360 nan 0.000 0.452 92 E N -0.111 120.084 120.200 -0.008 0.000 2.122 92 E HA -0.015 4.334 4.350 -0.002 0.000 0.190 92 E C 1.648 178.236 176.600 -0.020 0.000 0.977 92 E CA 0.651 57.035 56.400 -0.027 0.000 0.820 92 E CB 0.344 30.013 29.700 -0.051 0.000 0.770 92 E HN 0.176 nan 8.360 nan 0.000 0.462 93 L N -1.501 119.731 121.223 0.015 0.000 2.920 93 L HA 0.334 4.673 4.340 -0.002 0.000 0.257 93 L C 1.058 178.022 176.870 0.156 0.000 1.150 93 L CA 0.141 55.023 54.840 0.070 0.000 0.959 93 L CB 0.977 43.057 42.059 0.035 0.000 1.321 93 L HN 0.239 nan 8.230 nan 0.000 0.555 94 G N 2.329 111.186 108.800 0.095 0.000 2.160 94 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.251 94 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.251 94 G C 0.259 175.210 174.900 0.086 0.000 1.008 94 G CA 0.646 45.794 45.100 0.079 0.000 0.724 94 G HN 0.484 nan 8.290 nan 0.000 0.514 95 I N -2.278 118.362 120.570 0.117 0.000 2.488 95 I HA 0.888 5.057 4.170 -0.002 0.000 0.299 95 I C 0.128 176.276 176.117 0.051 0.000 0.984 95 I CA -0.731 60.632 61.300 0.105 0.000 1.250 95 I CB 2.205 40.318 38.000 0.188 0.000 1.389 95 I HN 0.667 nan 8.210 nan 0.000 0.488 96 A N 3.505 126.331 122.820 0.009 0.000 2.547 96 A HA 0.696 5.015 4.320 -0.002 0.000 0.297 96 A C 0.353 177.896 177.584 -0.068 0.000 1.056 96 A CA -0.127 51.881 52.037 -0.049 0.000 0.688 96 A CB 1.152 20.128 19.000 -0.040 0.000 1.282 96 A HN 1.902 nan 8.150 nan 0.000 0.400 97 G N 0.072 108.793 108.800 -0.132 0.000 2.148 97 G HA2 -0.084 3.875 3.960 -0.002 0.000 0.254 97 G HA3 -0.084 3.875 3.960 -0.002 0.000 0.254 97 G C 0.229 175.080 174.900 -0.083 0.000 0.981 97 G CA 0.260 45.294 45.100 -0.111 0.000 0.670 97 G HN 1.621 nan 8.290 nan 0.000 0.528 98 V N 1.718 121.586 119.914 -0.076 0.000 2.488 98 V HA 0.368 4.486 4.120 -0.002 0.000 0.277 98 V C -1.195 174.926 176.094 0.044 0.000 1.046 98 V CA -1.349 60.970 62.300 0.032 0.000 0.986 98 V CB 1.151 33.071 31.823 0.160 0.000 0.989 98 V HN 0.144 nan 8.190 nan 0.000 0.475 99 P HA 0.109 nan 4.420 nan 0.000 0.264 99 P C -0.903 176.635 177.300 0.397 0.000 1.183 99 P CA 0.189 63.379 63.100 0.150 0.000 0.763 99 P CB 0.139 31.918 31.700 0.131 0.000 0.807 100 F N 1.509 121.513 119.950 0.090 0.000 2.467 100 F HA 0.557 5.083 4.527 -0.001 0.000 0.336 100 F C 0.497 176.419 175.800 0.203 0.000 1.123 100 F CA -1.732 56.358 58.000 0.149 0.000 0.964 100 F CB 1.040 40.096 39.000 0.094 0.000 1.136 100 F HN 0.219 nan 8.300 nan 0.000 0.447 101 A N 3.820 126.860 122.820 0.368 0.000 2.310 101 A HA 0.588 4.906 4.320 -0.002 0.000 0.299 101 A C -0.149 177.472 177.584 0.061 0.000 1.147 101 A CA -0.551 51.593 52.037 0.179 0.000 0.818 101 A CB 0.375 19.460 19.000 0.143 0.000 1.096 101 A HN 0.745 nan 8.150 nan 0.000 0.495 102 E N 0.402 120.528 120.200 -0.124 0.000 2.216 102 E HA 0.426 4.775 4.350 -0.002 0.000 0.279 102 E C -1.198 175.113 176.600 -0.481 0.000 0.997 102 E CA -0.257 55.991 56.400 -0.252 0.000 0.817 102 E CB 1.039 30.684 29.700 -0.091 0.000 1.096 102 E HN 0.780 nan 8.360 nan 0.000 0.393 103 H N 1.245 120.260 119.070 -0.092 0.000 2.767 103 H HA 0.273 4.828 4.556 -0.002 0.000 0.235 103 H C 0.513 175.845 175.328 0.007 0.000 1.256 103 H CA 0.104 56.161 56.048 0.014 0.000 0.957 103 H CB 0.932 30.764 29.762 0.116 0.000 2.117 103 H HN 0.874 nan 8.280 nan 0.000 0.602 104 G N 0.721 109.536 108.800 0.025 0.000 2.539 104 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.256 104 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.256 104 G C -0.480 174.481 174.900 0.102 0.000 1.233 104 G CA -0.437 44.697 45.100 0.058 0.000 0.936 104 G HN 0.406 nan 8.290 nan 0.000 0.571 105 Q N -0.961 118.957 119.800 0.197 0.000 2.495 105 Q HA 0.728 5.067 4.340 -0.002 0.000 0.287 105 Q C -0.850 175.413 176.000 0.439 0.000 1.078 105 Q CA -0.526 55.444 55.803 0.277 0.000 0.793 105 Q CB 2.674 31.558 28.738 0.243 0.000 1.459 105 Q HN 1.178 nan 8.270 nan 0.000 0.422 106 F N -1.566 118.550 119.950 0.278 0.000 2.693 106 F HA 0.598 5.124 4.527 -0.001 0.000 0.309 106 F C -2.017 173.774 175.800 -0.015 0.000 1.129 106 F CA -1.194 56.890 58.000 0.140 0.000 0.948 106 F CB 0.971 39.978 39.000 0.011 0.000 1.315 106 F HN 0.496 nan 8.300 nan 0.000 0.447 107 Y N 2.895 122.952 120.300 -0.406 0.000 2.377 107 Y HA 0.699 5.248 4.550 -0.002 0.000 0.339 107 Y C -1.869 173.890 175.900 -0.234 0.000 1.011 107 Y CA -2.089 55.493 58.100 -0.863 0.000 1.093 107 Y CB 1.536 39.090 38.460 -1.509 0.000 1.201 107 Y HN 0.744 nan 8.280 nan 0.000 0.455 108 F N 5.468 124.775 119.950 -1.071 0.000 2.540 108 F HA 0.576 5.102 4.527 -0.003 0.000 0.317 108 F C -1.346 173.930 175.800 -0.873 0.000 1.104 108 F CA -0.536 57.084 58.000 -0.634 0.000 0.913 108 F CB 1.560 40.434 39.000 -0.209 0.000 1.170 108 F HN 0.601 nan 8.300 nan 0.000 0.450 109 E N 4.592 123.982 120.200 -1.351 0.000 2.291 109 E HA 0.334 4.683 4.350 -0.002 0.000 0.276 109 E C -1.975 174.102 176.600 -0.872 0.000 0.896 109 E CA -0.646 55.238 56.400 -0.859 0.000 0.774 109 E CB 1.535 30.981 29.700 -0.424 0.000 1.227 109 E HN 0.732 nan 8.360 nan 0.000 0.413 110 D N 2.698 122.806 120.400 -0.488 0.000 2.898 110 D HA 0.165 4.804 4.640 -0.002 0.000 0.266 110 D C 0.753 177.032 176.300 -0.036 0.000 1.173 110 D CA -0.450 53.424 54.000 -0.210 0.000 1.078 110 D CB 0.058 40.814 40.800 -0.074 0.000 1.326 110 D HN 0.458 nan 8.370 nan 0.000 0.622 111 K N -0.357 120.058 120.400 0.026 0.000 2.148 111 K HA 0.017 4.336 4.320 -0.002 0.000 0.204 111 K C 1.163 177.827 176.600 0.106 0.000 1.050 111 K CA 1.251 57.570 56.287 0.053 0.000 0.942 111 K CB -0.433 32.096 32.500 0.049 0.000 0.724 111 K HN 0.299 nan 8.250 nan 0.000 0.446 112 N N 0.002 118.809 118.700 0.178 0.000 2.424 112 N HA 0.055 4.794 4.740 -0.002 0.000 0.178 112 N C -0.162 175.541 175.510 0.321 0.000 1.060 112 N CA 0.370 53.601 53.050 0.302 0.000 0.901 112 N CB 0.467 39.194 38.487 0.400 0.000 0.979 112 N HN 0.436 nan 8.380 nan 0.000 0.451 113 C N -1.087 118.360 119.300 0.244 0.000 3.303 113 C HA 0.518 4.977 4.460 -0.002 0.000 0.340 113 C C -1.868 173.182 174.990 0.101 0.000 1.274 113 C CA -1.387 57.747 59.018 0.193 0.000 1.234 113 C CB 1.560 29.457 27.740 0.262 0.000 1.532 113 C HN 0.099 nan 8.230 nan 0.000 0.483 114 R N 1.514 122.050 120.500 0.059 0.000 2.500 114 R HA 0.783 5.121 4.340 -0.002 0.000 0.299 114 R C -1.628 174.556 176.300 -0.193 0.000 1.038 114 R CA -0.458 55.601 56.100 -0.069 0.000 0.903 114 R CB 2.022 32.370 30.300 0.081 0.000 1.177 114 R HN 0.922 nan 8.270 nan 0.000 0.455 115 V N 3.613 123.288 119.914 -0.398 0.000 2.777 115 V HA 0.436 4.554 4.120 -0.002 0.000 0.306 115 V C -1.657 174.231 176.094 -0.343 0.000 1.112 115 V CA -0.804 61.252 62.300 -0.407 0.000 0.917 115 V CB 1.854 33.460 31.823 -0.362 0.000 1.018 115 V HN 0.785 nan 8.190 nan 0.000 0.426 116 W N 5.142 126.406 121.300 -0.060 0.000 2.416 116 W HA 0.664 5.323 4.660 -0.002 0.000 0.318 116 W C 0.907 177.309 176.519 -0.196 0.000 1.150 116 W CA -0.058 57.264 57.345 -0.037 0.000 1.392 116 W CB 1.414 30.904 29.460 0.050 0.000 1.311 116 W HN 0.859 nan 8.180 nan 0.000 0.436 117 G N 2.181 110.765 108.800 -0.360 0.000 2.356 117 G HA2 0.620 4.579 3.960 -0.002 0.000 0.298 117 G HA3 0.620 4.579 3.960 -0.002 0.000 0.298 117 G C -1.022 173.805 174.900 -0.122 0.000 1.145 117 G CA -0.733 44.155 45.100 -0.353 0.000 0.850 117 G HN 0.604 nan 8.290 nan 0.000 0.487 118 A N 1.910 124.850 122.820 0.201 0.000 2.276 118 A HA 0.640 4.959 4.320 -0.002 0.000 0.316 118 A C -0.663 177.060 177.584 0.233 0.000 1.229 118 A CA -0.535 51.608 52.037 0.176 0.000 0.851 118 A CB 1.274 20.409 19.000 0.225 0.000 1.165 118 A HN 0.808 nan 8.150 nan 0.000 0.513 119 L N 3.122 124.382 121.223 0.061 0.000 2.295 119 L HA 0.843 5.182 4.340 -0.002 0.000 0.285 119 L C -1.257 175.497 176.870 -0.193 0.000 1.035 119 L CA -0.065 54.876 54.840 0.169 0.000 0.806 119 L CB 0.336 42.573 42.059 0.296 0.000 1.214 119 L HN 0.616 nan 8.230 nan 0.000 0.426 120 F N 1.892 121.969 119.950 0.211 0.000 2.640 120 F HA 0.810 5.336 4.527 -0.002 0.000 0.324 120 F C 0.069 175.895 175.800 0.043 0.000 1.077 120 F CA -0.472 57.606 58.000 0.130 0.000 0.965 120 F CB 2.277 41.226 39.000 -0.084 0.000 1.351 120 F HN 0.506 nan 8.300 nan 0.000 0.487 121 S N -0.192 115.665 115.700 0.260 0.000 2.579 121 S HA 0.858 5.326 4.470 -0.002 0.000 0.272 121 S C -1.163 173.498 174.600 0.101 0.000 1.141 121 S CA -0.860 57.375 58.200 0.059 0.000 0.843 121 S CB 1.427 64.675 63.200 0.080 0.000 1.122 121 S HN 1.335 nan 8.310 nan 0.000 0.468 122 C N -0.148 119.194 119.300 0.070 0.000 3.239 122 C HA 0.862 5.321 4.460 -0.002 0.000 0.317 122 C C -1.090 173.864 174.990 -0.059 0.000 1.310 122 C CA -0.714 58.364 59.018 0.100 0.000 1.371 122 C CB 0.561 28.389 27.740 0.146 0.000 1.714 122 C HN 0.861 nan 8.230 nan 0.000 0.473 123 V N 2.573 122.424 119.914 -0.105 0.000 2.370 123 V HA 0.745 4.864 4.120 -0.002 0.000 0.283 123 V C 0.251 176.256 176.094 -0.148 0.000 1.023 123 V CA 0.407 62.549 62.300 -0.262 0.000 0.857 123 V CB 1.192 32.850 31.823 -0.276 0.000 0.985 123 V HN 1.113 nan 8.190 nan 0.000 0.443 124 S N 2.562 118.198 115.700 -0.106 0.000 2.540 124 S HA 0.563 5.032 4.470 -0.002 0.000 0.275 124 S C -0.326 174.243 174.600 -0.052 0.000 1.123 124 S CA -0.598 57.565 58.200 -0.063 0.000 0.907 124 S CB 1.158 64.492 63.200 0.223 0.000 1.081 124 S HN 0.855 nan 8.310 nan 0.000 0.476 125 H N 2.119 121.288 119.070 0.165 0.000 2.505 125 H HA 0.509 5.064 4.556 -0.002 0.000 0.286 125 H C 1.163 176.389 175.328 -0.170 0.000 1.072 125 H CA 0.310 56.459 56.048 0.170 0.000 1.141 125 H CB 0.532 30.302 29.762 0.013 0.000 1.550 125 H HN 1.038 nan 8.280 nan 0.000 0.547 126 G N 1.380 109.790 108.800 -0.650 0.000 2.615 126 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.218 126 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.218 126 G C -2.178 172.459 174.900 -0.437 0.000 1.339 126 G CA -1.047 43.326 45.100 -1.211 0.000 0.884 126 G HN 0.255 nan 8.290 nan 0.000 0.559 127 P HA 0.581 nan 4.420 nan 0.000 0.272 127 P C -0.548 176.475 177.300 -0.461 0.000 1.223 127 P CA -0.101 62.782 63.100 -0.361 0.000 0.784 127 P CB 0.196 31.817 31.700 -0.132 0.000 0.923 128 F N 0.329 120.302 119.950 0.039 0.000 2.436 128 F HA 0.570 5.096 4.527 -0.002 0.000 0.340 128 F C 0.506 176.306 175.800 -0.000 0.000 1.113 128 F CA -0.935 57.070 58.000 0.008 0.000 1.022 128 F CB 1.441 40.427 39.000 -0.023 0.000 1.128 128 F HN 0.196 nan 8.300 nan 0.000 0.466 129 A N 5.793 128.717 122.820 0.174 0.000 2.256 129 A HA 0.740 5.059 4.320 -0.002 0.000 0.317 129 A C -0.676 176.952 177.584 0.073 0.000 1.318 129 A CA -0.526 51.566 52.037 0.092 0.000 0.894 129 A CB 0.158 19.192 19.000 0.055 0.000 1.165 129 A HN 0.801 nan 8.150 nan 0.000 0.525 130 L N 1.377 122.630 121.223 0.051 0.000 2.387 130 L HA 0.529 4.868 4.340 -0.002 0.000 0.266 130 L C -0.073 176.800 176.870 0.005 0.000 1.059 130 L CA -0.975 53.875 54.840 0.018 0.000 0.801 130 L CB 1.037 43.096 42.059 0.001 0.000 1.223 130 L HN 0.538 nan 8.230 nan 0.000 0.456 131 Q N 0.664 120.459 119.800 -0.009 0.000 2.330 131 Q HA 0.145 4.484 4.340 -0.002 0.000 0.269 131 Q C 0.350 176.339 176.000 -0.019 0.000 1.022 131 Q CA -0.304 55.492 55.803 -0.011 0.000 0.796 131 Q CB 2.087 30.817 28.738 -0.013 0.000 1.271 131 Q HN 0.734 nan 8.270 nan 0.000 0.450 132 E N 0.920 121.110 120.200 -0.016 0.000 2.265 132 E HA -0.216 4.133 4.350 -0.002 0.000 0.196 132 E C 0.193 176.779 176.600 -0.024 0.000 0.996 132 E CA 1.683 58.071 56.400 -0.020 0.000 0.832 132 E CB 0.168 29.858 29.700 -0.016 0.000 0.756 132 E HN 0.494 nan 8.360 nan 0.000 0.491 133 D N -0.025 120.362 120.400 -0.022 0.000 2.339 133 D HA -0.036 4.603 4.640 -0.002 0.000 0.217 133 D C 1.327 177.611 176.300 -0.026 0.000 1.050 133 D CA 0.154 54.140 54.000 -0.023 0.000 0.856 133 D CB 0.224 41.011 40.800 -0.021 0.000 0.922 133 D HN 0.157 nan 8.370 nan 0.000 0.518 134 E N -0.096 120.086 120.200 -0.030 0.000 2.192 134 E HA 0.150 4.499 4.350 -0.002 0.000 0.196 134 E C 0.773 177.345 176.600 -0.047 0.000 0.922 134 E CA 0.594 56.973 56.400 -0.036 0.000 0.924 134 E CB 1.174 30.852 29.700 -0.036 0.000 0.911 134 E HN 0.253 nan 8.360 nan 0.000 0.478 135 V N -0.450 119.434 119.914 -0.051 0.000 3.007 135 V HA 0.467 4.586 4.120 -0.002 0.000 0.311 135 V C 0.418 176.477 176.094 -0.058 0.000 1.120 135 V CA -0.055 62.206 62.300 -0.066 0.000 0.980 135 V CB 2.011 33.781 31.823 -0.088 0.000 1.033 135 V HN 0.135 nan 8.190 nan 0.000 0.429 136 S N 1.019 116.680 115.700 -0.066 0.000 2.511 136 S HA 0.395 4.864 4.470 -0.002 0.000 0.214 136 S C 0.274 174.840 174.600 -0.057 0.000 0.997 136 S CA 0.622 58.789 58.200 -0.055 0.000 0.908 136 S CB -0.216 62.951 63.200 -0.055 0.000 0.803 136 S HN 1.248 nan 8.310 nan 0.000 0.504 137 E N 0.033 120.187 120.200 -0.077 0.000 2.431 137 E HA 0.413 4.762 4.350 -0.002 0.000 0.287 137 E C -1.747 174.778 176.600 -0.127 0.000 1.032 137 E CA -0.784 55.567 56.400 -0.083 0.000 0.839 137 E CB 1.931 31.585 29.700 -0.076 0.000 1.218 137 E HN 0.274 nan 8.360 nan 0.000 0.424 138 V N -0.066 119.761 119.914 -0.146 0.000 2.914 138 V HA 0.935 5.054 4.120 -0.002 0.000 0.314 138 V C -0.924 175.039 176.094 -0.218 0.000 1.084 138 V CA -0.680 61.474 62.300 -0.244 0.000 0.963 138 V CB 1.551 33.139 31.823 -0.392 0.000 1.025 138 V HN 0.830 nan 8.190 nan 0.000 0.432 139 C N 3.822 122.961 119.300 -0.269 0.000 2.811 139 C HA 0.665 5.124 4.460 -0.002 0.000 0.352 139 C C -1.227 173.667 174.990 -0.161 0.000 1.098 139 C CA -0.640 58.292 59.018 -0.144 0.000 1.295 139 C CB 0.852 28.568 27.740 -0.040 0.000 1.758 139 C HN 1.057 nan 8.230 nan 0.000 0.488 140 W N 5.824 127.152 121.300 0.047 0.000 2.356 140 W HA 0.610 5.268 4.660 -0.003 0.000 0.311 140 W C -0.050 176.507 176.519 0.063 0.000 1.328 140 W CA -0.373 57.009 57.345 0.061 0.000 1.251 140 W CB 0.558 30.071 29.460 0.088 0.000 1.280 140 W HN 0.462 nan 8.180 nan 0.000 0.524 141 L N 3.178 124.588 121.223 0.312 0.000 2.388 141 L HA 0.474 4.813 4.340 -0.002 0.000 0.264 141 L C 0.566 177.549 176.870 0.188 0.000 0.998 141 L CA -1.182 53.785 54.840 0.212 0.000 0.817 141 L CB 2.257 44.421 42.059 0.174 0.000 1.338 141 L HN 0.363 nan 8.230 nan 0.000 0.414 142 T N -1.970 112.665 114.554 0.135 0.000 2.898 142 T HA 0.199 4.548 4.350 -0.002 0.000 0.301 142 T C -2.019 172.720 174.700 0.065 0.000 1.049 142 T CA -1.338 60.824 62.100 0.103 0.000 1.095 142 T CB 1.136 70.047 68.868 0.072 0.000 0.976 142 T HN 0.338 nan 8.240 nan 0.000 0.539 143 P HA -0.122 nan 4.420 nan 0.000 0.218 143 P C 1.562 178.844 177.300 -0.030 0.000 1.148 143 P CA 0.902 64.005 63.100 0.005 0.000 0.822 143 P CB 0.089 31.810 31.700 0.034 0.000 0.784 144 E N 0.448 120.645 120.200 -0.004 0.000 2.072 144 E HA -0.177 4.172 4.350 -0.002 0.000 0.190 144 E C 1.800 178.395 176.600 -0.007 0.000 0.982 144 E CA 1.194 57.587 56.400 -0.011 0.000 0.803 144 E CB -1.082 28.617 29.700 -0.000 0.000 0.755 144 E HN 0.371 nan 8.360 nan 0.000 0.453 145 E N 0.980 121.189 120.200 0.016 0.000 2.085 145 E HA -0.126 4.223 4.350 -0.002 0.000 0.194 145 E C 2.290 178.907 176.600 0.027 0.000 0.994 145 E CA 1.092 57.514 56.400 0.037 0.000 0.801 145 E CB -0.254 29.488 29.700 0.069 0.000 0.743 145 E HN 0.245 nan 8.360 nan 0.000 0.453 146 I N 1.117 121.661 120.570 -0.045 0.000 2.142 146 I HA -0.291 3.877 4.170 -0.002 0.000 0.240 146 I C 2.769 178.732 176.117 -0.257 0.000 1.078 146 I CA 1.677 62.823 61.300 -0.256 0.000 1.343 146 I CB -0.675 37.031 38.000 -0.490 0.000 1.046 146 I HN 0.261 nan 8.210 nan 0.000 0.405 147 T N -0.543 113.909 114.554 -0.170 0.000 2.788 147 T HA -0.142 4.207 4.350 -0.002 0.000 0.268 147 T C 1.949 176.619 174.700 -0.050 0.000 1.044 147 T CA 1.034 63.063 62.100 -0.119 0.000 1.139 147 T CB -0.612 68.205 68.868 -0.084 0.000 0.867 147 T HN 0.365 nan 8.240 nan 0.000 0.454 148 A N 1.768 124.576 122.820 -0.019 0.000 2.070 148 A HA 0.068 4.387 4.320 -0.002 0.000 0.220 148 A C 2.200 179.811 177.584 0.046 0.000 1.159 148 A CA 0.771 52.817 52.037 0.014 0.000 0.656 148 A CB -0.393 18.620 19.000 0.021 0.000 0.800 148 A HN 0.569 nan 8.150 nan 0.000 0.453 149 R N -0.736 119.815 120.500 0.084 0.000 2.652 149 R HA 0.121 4.460 4.340 -0.002 0.000 0.372 149 R C 1.301 177.751 176.300 0.251 0.000 1.104 149 R CA 0.388 56.589 56.100 0.168 0.000 1.072 149 R CB -0.291 30.158 30.300 0.248 0.000 1.367 149 R HN 0.736 nan 8.270 nan 0.000 0.577 150 C N -1.230 118.148 119.300 0.130 0.000 2.419 150 C HA -0.026 4.433 4.460 -0.002 0.000 0.281 150 C C 1.681 176.780 174.990 0.181 0.000 1.336 150 C CA 0.362 59.458 59.018 0.130 0.000 1.770 150 C CB -0.303 27.437 27.740 0.000 0.000 1.929 150 C HN 0.323 nan 8.230 nan 0.000 0.509 151 D N 1.308 121.778 120.400 0.117 0.000 2.265 151 D HA -0.101 4.537 4.640 -0.002 0.000 0.208 151 D C 2.145 178.483 176.300 0.063 0.000 0.977 151 D CA 1.286 55.331 54.000 0.075 0.000 0.871 151 D CB -0.404 40.422 40.800 0.042 0.000 0.925 151 D HN 0.711 nan 8.370 nan 0.000 0.485 152 E N -1.138 119.116 120.200 0.090 0.000 2.435 152 E HA 0.013 4.362 4.350 -0.002 0.000 0.195 152 E C 0.010 176.506 176.600 -0.172 0.000 1.029 152 E CA -0.011 56.354 56.400 -0.059 0.000 0.865 152 E CB 0.260 29.877 29.700 -0.139 0.000 0.833 152 E HN 0.195 nan 8.360 nan 0.000 0.510 153 F N 1.396 121.319 119.950 -0.045 0.000 2.397 153 F HA 0.119 4.645 4.527 -0.002 0.000 0.331 153 F C 0.959 176.722 175.800 -0.062 0.000 1.090 153 F CA -1.111 56.857 58.000 -0.053 0.000 1.065 153 F CB 1.078 40.048 39.000 -0.051 0.000 1.184 153 F HN -0.250 nan 8.300 nan 0.000 0.499 154 T N 0.962 115.568 114.554 0.086 0.000 2.902 154 T HA 0.083 4.432 4.350 -0.002 0.000 0.301 154 T C -1.797 172.907 174.700 0.006 0.000 1.012 154 T CA -1.268 60.845 62.100 0.021 0.000 1.151 154 T CB 0.904 69.781 68.868 0.014 0.000 0.946 154 T HN 0.391 nan 8.240 nan 0.000 0.542 155 P HA -0.066 nan 4.420 nan 0.000 0.223 155 P C 1.065 178.053 177.300 -0.519 0.000 1.151 155 P CA 0.875 63.905 63.100 -0.116 0.000 0.787 155 P CB 0.149 31.912 31.700 0.104 0.000 0.788 156 D N 0.691 120.631 120.400 -0.765 0.000 2.123 156 D HA -0.132 4.507 4.640 -0.002 0.000 0.200 156 D C 1.862 177.897 176.300 -0.442 0.000 0.976 156 D CA 1.694 55.093 54.000 -1.001 0.000 0.831 156 D CB -1.098 39.322 40.800 -0.633 0.000 0.974 156 D HN 0.252 nan 8.370 nan 0.000 0.469 157 S N 0.479 116.123 115.700 -0.093 0.000 2.402 157 S HA -0.073 4.396 4.470 -0.002 0.000 0.229 157 S C 2.310 176.843 174.600 -0.111 0.000 1.021 157 S CA 0.343 58.566 58.200 0.038 0.000 0.974 157 S CB -0.837 62.468 63.200 0.174 0.000 0.800 157 S HN 0.279 nan 8.310 nan 0.000 0.484 158 L N 1.018 122.151 121.223 -0.150 0.000 2.109 158 L HA -0.003 4.335 4.340 -0.002 0.000 0.207 158 L C 2.920 179.644 176.870 -0.243 0.000 1.086 158 L CA 1.568 56.295 54.840 -0.189 0.000 0.760 158 L CB -0.436 41.536 42.059 -0.145 0.000 0.910 158 L HN 0.396 nan 8.230 nan 0.000 0.437 159 K N 0.437 120.645 120.400 -0.319 0.000 2.026 159 K HA -0.189 4.130 4.320 -0.002 0.000 0.208 159 K C 2.142 178.363 176.600 -0.632 0.000 1.048 159 K CA 1.349 57.397 56.287 -0.398 0.000 0.929 159 K CB -0.068 32.224 32.500 -0.345 0.000 0.713 159 K HN 0.242 nan 8.250 nan 0.000 0.439 160 A N 1.475 123.841 122.820 -0.757 0.000 1.883 160 A HA -0.189 4.130 4.320 -0.002 0.000 0.217 160 A C 2.083 179.484 177.584 -0.305 0.000 1.186 160 A CA 1.597 53.207 52.037 -0.711 0.000 0.624 160 A CB -0.751 18.006 19.000 -0.405 0.000 0.822 160 A HN 0.407 nan 8.150 nan 0.000 0.444 161 L N -0.251 120.856 121.223 -0.193 0.000 2.017 161 L HA -0.088 4.251 4.340 -0.002 0.000 0.208 161 L C 2.705 179.558 176.870 -0.028 0.000 1.073 161 L CA 2.303 57.105 54.840 -0.064 0.000 0.745 161 L CB -0.827 41.175 42.059 -0.096 0.000 0.894 161 L HN 0.361 nan 8.230 nan 0.000 0.432 162 A N -0.494 122.246 122.820 -0.133 0.000 1.908 162 A HA -0.194 4.125 4.320 -0.002 0.000 0.218 162 A C 2.258 179.764 177.584 -0.131 0.000 1.181 162 A CA 2.116 54.078 52.037 -0.125 0.000 0.627 162 A CB -0.951 17.961 19.000 -0.146 0.000 0.818 162 A HN 0.524 nan 8.150 nan 0.000 0.445 163 L N -2.522 118.589 121.223 -0.186 0.000 2.046 163 L HA -0.123 4.216 4.340 -0.002 0.000 0.208 163 L C 1.825 178.634 176.870 -0.102 0.000 1.077 163 L CA 0.544 55.287 54.840 -0.163 0.000 0.747 163 L CB -0.593 41.316 42.059 -0.250 0.000 0.896 163 L HN 0.701 nan 8.230 nan 0.000 0.432 167 R N 3.309 123.673 120.500 -0.227 0.000 2.488 167 R HA 0.134 4.473 4.340 -0.002 0.000 0.306 167 R C 0.037 176.174 176.300 -0.272 0.000 1.271 167 R CA -0.059 55.930 56.100 -0.185 0.000 1.022 167 R CB -0.214 30.018 30.300 -0.114 0.000 1.054 167 R HN 0.270 nan 8.270 nan 0.000 0.500 168 N N 0.000 118.584 118.700 -0.193 0.000 1.763 168 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 168 N CA 0.000 52.928 53.050 -0.203 0.000 0.885 168 N CB 0.000 38.419 38.487 -0.114 0.000 1.341 168 N HN 0.000 nan 8.380 nan 0.000 0.667