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 2w3x_1_A DATA FIRST_RESID 4 DATA SEQUENCE PRYYEYRHVV GFEETNLVGN VYYVNYLRWQ GRCREMFLYE HAPEILDELR DATA SEQUENCE ADLKLFTLKA ECEFFAELAP FDRLAVRMRL VELTQTQMEL GFDYLRLGGD DATA SEQUENCE DLLVARGRQR IACMRGPNGR TEPVRVPAGL VRAFAPFRSA TV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.323 177.300 0.039 0.000 1.155 4 P CA 0.000 63.039 63.100 -0.101 0.000 0.800 4 P CB 0.000 31.684 31.700 -0.027 0.000 0.726 5 R N 1.157 121.636 120.500 -0.035 0.000 2.391 5 R HA 0.254 4.594 4.340 -0.000 0.000 0.249 5 R C -0.200 175.820 176.300 -0.466 0.000 0.957 5 R CA 0.227 56.331 56.100 0.006 0.000 1.093 5 R CB 0.040 30.365 30.300 0.042 0.000 1.156 5 R HN 0.543 nan 8.270 nan 0.000 0.526 6 Y N -3.802 116.157 120.300 -0.567 0.000 2.597 6 Y HA 0.433 4.983 4.550 -0.000 0.000 0.340 6 Y C -1.404 174.288 175.900 -0.348 0.000 1.097 6 Y CA -2.170 55.453 58.100 -0.794 0.000 1.037 6 Y CB 0.687 38.923 38.460 -0.374 0.000 1.305 6 Y HN -0.109 nan 8.280 nan 0.000 0.463 7 Y N 1.734 121.963 120.300 -0.119 0.000 2.360 7 Y HA 0.524 5.075 4.550 0.000 0.000 0.337 7 Y C -0.687 175.417 175.900 0.340 0.000 1.039 7 Y CA -1.000 57.278 58.100 0.296 0.000 1.109 7 Y CB 1.685 40.442 38.460 0.495 0.000 1.201 7 Y HN 0.878 nan 8.280 nan 0.000 0.458 8 E N 5.564 125.478 120.200 -0.476 0.000 2.158 8 E HA 0.205 4.555 4.350 -0.000 0.000 0.271 8 E C -2.132 174.228 176.600 -0.400 0.000 0.911 8 E CA -0.932 55.319 56.400 -0.249 0.000 0.767 8 E CB 0.996 30.693 29.700 -0.005 0.000 1.120 8 E HN 0.659 nan 8.360 nan 0.000 0.405 9 Y N 4.628 124.816 120.300 -0.186 0.000 2.328 9 Y HA 0.445 4.995 4.550 0.000 0.000 0.337 9 Y C -1.087 174.777 175.900 -0.061 0.000 0.966 9 Y CA -0.836 57.241 58.100 -0.038 0.000 1.136 9 Y CB 0.862 39.405 38.460 0.139 0.000 1.170 9 Y HN 0.451 nan 8.280 nan 0.000 0.470 10 R N 4.211 124.362 120.500 -0.581 0.000 2.532 10 R HA 0.410 4.750 4.340 -0.000 0.000 0.295 10 R C -1.615 174.233 176.300 -0.754 0.000 0.968 10 R CA -1.055 54.704 56.100 -0.567 0.000 0.916 10 R CB 1.415 31.551 30.300 -0.274 0.000 1.124 10 R HN 0.813 nan 8.270 nan 0.000 0.463 11 H N 0.606 119.226 119.070 -0.751 0.000 2.954 11 H HA 0.299 4.855 4.556 0.000 0.000 0.361 11 H C -1.587 173.477 175.328 -0.439 0.000 1.122 11 H CA -0.499 55.172 56.048 -0.629 0.000 1.217 11 H CB 1.460 30.715 29.762 -0.845 0.000 1.776 11 H HN 0.252 nan 8.280 nan 0.000 0.533 12 V N 5.875 125.284 119.914 -0.842 0.000 2.364 12 V HA 0.190 4.310 4.120 -0.000 0.000 0.272 12 V C 0.057 175.572 176.094 -0.965 0.000 1.036 12 V CA -0.756 61.144 62.300 -0.667 0.000 0.880 12 V CB 1.212 32.793 31.823 -0.404 0.000 0.991 12 V HN 0.643 nan 8.190 nan 0.000 0.460 13 V N 5.324 124.841 119.914 -0.662 0.000 2.599 13 V HA 0.331 4.451 4.120 -0.000 0.000 0.300 13 V C 1.096 176.762 176.094 -0.714 0.000 1.034 13 V CA 0.684 62.715 62.300 -0.448 0.000 1.115 13 V CB 0.638 32.333 31.823 -0.212 0.000 0.934 13 V HN 0.980 nan 8.190 nan 0.000 0.485 14 G N 2.410 110.950 108.800 -0.433 0.000 2.601 14 G HA2 0.509 4.469 3.960 -0.000 0.000 0.317 14 G HA3 0.509 4.469 3.960 -0.000 0.000 0.317 14 G C 0.126 174.838 174.900 -0.313 0.000 1.246 14 G CA -0.579 44.205 45.100 -0.525 0.000 1.012 14 G HN 0.504 nan 8.290 nan 0.000 0.494 15 F N -0.876 119.045 119.950 -0.048 0.000 2.234 15 F HA 0.035 4.562 4.527 -0.000 0.000 0.299 15 F C 2.565 178.389 175.800 0.040 0.000 1.087 15 F CA 1.441 59.476 58.000 0.059 0.000 1.340 15 F CB 0.237 39.311 39.000 0.124 0.000 1.031 15 F HN 0.576 nan 8.300 nan 0.000 0.500 16 E N 0.801 121.129 120.200 0.213 0.000 2.265 16 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 16 E C 1.444 178.090 176.600 0.078 0.000 0.996 16 E CA 1.135 57.608 56.400 0.121 0.000 0.832 16 E CB -0.088 29.668 29.700 0.094 0.000 0.756 16 E HN 0.516 nan 8.360 nan 0.000 0.491 17 E N 0.413 120.668 120.200 0.090 0.000 2.481 17 E HA -0.025 4.325 4.350 -0.000 0.000 0.195 17 E C 0.616 177.268 176.600 0.086 0.000 1.047 17 E CA 0.643 57.090 56.400 0.077 0.000 0.867 17 E CB 0.362 30.155 29.700 0.155 0.000 0.858 17 E HN 0.265 nan 8.360 nan 0.000 0.513 18 T N -0.027 114.584 114.554 0.095 0.000 2.912 18 T HA 0.323 4.673 4.350 -0.000 0.000 0.280 18 T C 0.044 174.792 174.700 0.080 0.000 0.989 18 T CA -1.025 61.140 62.100 0.109 0.000 0.995 18 T CB 1.476 70.422 68.868 0.129 0.000 1.077 18 T HN -0.000 nan 8.240 nan 0.000 0.531 19 N N 0.368 119.119 118.700 0.084 0.000 2.966 19 N HA 0.301 5.041 4.740 -0.000 0.000 0.314 19 N C 1.055 176.596 175.510 0.051 0.000 1.397 19 N CA -0.998 52.071 53.050 0.030 0.000 0.776 19 N CB -0.083 38.426 38.487 0.038 0.000 1.576 19 N HN 0.636 nan 8.380 nan 0.000 0.592 20 L N -1.230 120.009 121.223 0.026 0.000 2.187 20 L HA -0.011 4.329 4.340 -0.000 0.000 0.213 20 L C 1.529 178.428 176.870 0.050 0.000 1.100 20 L CA 1.561 56.421 54.840 0.034 0.000 0.765 20 L CB -1.524 40.545 42.059 0.016 0.000 0.904 20 L HN 0.512 nan 8.230 nan 0.000 0.437 21 V N -2.616 117.333 119.914 0.059 0.000 3.510 21 V HA 0.489 4.609 4.120 -0.000 0.000 0.270 21 V C 1.773 177.909 176.094 0.070 0.000 1.201 21 V CA 0.567 62.902 62.300 0.059 0.000 1.166 21 V CB -0.825 31.033 31.823 0.058 0.000 0.825 21 V HN 0.809 nan 8.190 nan 0.000 0.484 22 G N 1.327 110.178 108.800 0.084 0.000 2.195 22 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.246 22 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.246 22 G C -0.041 174.920 174.900 0.102 0.000 0.984 22 G CA 0.391 45.550 45.100 0.097 0.000 0.633 22 G HN 1.024 nan 8.290 nan 0.000 0.525 23 N N -0.761 118.001 118.700 0.103 0.000 2.671 23 N HA 0.637 5.377 4.740 -0.000 0.000 0.303 23 N C -0.174 175.421 175.510 0.141 0.000 1.277 23 N CA -0.509 52.612 53.050 0.117 0.000 0.933 23 N CB 0.992 39.545 38.487 0.110 0.000 1.190 23 N HN 0.243 nan 8.380 nan 0.000 0.600 24 V N 0.881 120.902 119.914 0.177 0.000 2.508 24 V HA 0.052 4.172 4.120 -0.000 0.000 0.281 24 V C -0.395 175.823 176.094 0.206 0.000 1.041 24 V CA -0.420 61.997 62.300 0.195 0.000 1.016 24 V CB -0.491 31.474 31.823 0.236 0.000 0.984 24 V HN 0.619 nan 8.190 nan 0.000 0.478 25 Y N 5.839 126.139 120.300 -0.000 0.000 2.620 25 Y HA 0.021 4.571 4.550 -0.000 0.000 0.330 25 Y C 1.386 177.219 175.900 -0.111 0.000 1.186 25 Y CA -0.214 57.849 58.100 -0.063 0.000 1.467 25 Y CB 0.431 38.815 38.460 -0.127 0.000 1.262 25 Y HN 0.794 nan 8.280 nan 0.000 0.550 26 Y N 3.314 123.241 120.300 -0.622 0.000 2.181 26 Y HA -0.286 4.264 4.550 -0.000 0.000 0.284 26 Y C 1.542 177.267 175.900 -0.292 0.000 1.179 26 Y CA 1.754 59.484 58.100 -0.618 0.000 1.179 26 Y CB -1.339 36.494 38.460 -1.045 0.000 0.973 26 Y HN 0.393 nan 8.280 nan 0.000 0.519 27 V N 2.090 121.192 119.914 -1.352 0.000 2.469 27 V HA -0.356 3.764 4.120 -0.000 0.000 0.251 27 V C 2.165 178.007 176.094 -0.419 0.000 1.064 27 V CA 2.199 64.031 62.300 -0.779 0.000 1.066 27 V CB -0.816 30.652 31.823 -0.591 0.000 0.667 27 V HN 0.585 nan 8.190 nan 0.000 0.461 28 N N -0.688 117.734 118.700 -0.463 0.000 2.272 28 N HA -0.193 4.547 4.740 -0.000 0.000 0.185 28 N C 1.743 176.533 175.510 -1.200 0.000 1.014 28 N CA 1.604 54.143 53.050 -0.851 0.000 0.870 28 N CB -0.320 37.589 38.487 -0.965 0.000 0.975 28 N HN 0.595 nan 8.380 nan 0.000 0.433 29 Y N 0.959 120.844 120.300 -0.691 0.000 2.242 29 Y HA -0.044 4.506 4.550 -0.000 0.000 0.291 29 Y C 2.262 178.108 175.900 -0.089 0.000 1.137 29 Y CA 0.556 58.503 58.100 -0.255 0.000 1.181 29 Y CB -0.189 38.213 38.460 -0.097 0.000 0.989 29 Y HN -0.039 nan 8.280 nan 0.000 0.527 30 L N -0.579 120.634 121.223 -0.017 0.000 2.156 30 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 30 L C 2.518 179.308 176.870 -0.133 0.000 1.095 30 L CA 1.107 55.913 54.840 -0.057 0.000 0.770 30 L CB -0.377 41.653 42.059 -0.048 0.000 0.914 30 L HN 0.053 nan 8.230 nan 0.000 0.439 31 R N -0.614 119.746 120.500 -0.233 0.000 2.092 31 R HA -0.186 4.154 4.340 -0.000 0.000 0.231 31 R C 2.042 178.266 176.300 -0.127 0.000 1.119 31 R CA 1.349 57.315 56.100 -0.224 0.000 0.970 31 R CB -0.164 29.948 30.300 -0.313 0.000 0.864 31 R HN 0.328 nan 8.270 nan 0.000 0.440 32 W N 1.467 122.709 121.300 -0.098 0.000 2.465 32 W HA -0.093 4.566 4.660 -0.000 0.000 0.268 32 W C 1.867 178.234 176.519 -0.253 0.000 1.242 32 W CA 0.537 57.801 57.345 -0.135 0.000 1.248 32 W CB -0.614 28.881 29.460 0.058 0.000 1.118 32 W HN 0.342 nan 8.180 nan 0.000 0.587 33 Q N -0.592 119.126 119.800 -0.136 0.000 2.079 33 Q HA -0.085 4.255 4.340 -0.000 0.000 0.200 33 Q C 2.578 178.442 176.000 -0.227 0.000 0.974 33 Q CA 1.640 57.096 55.803 -0.579 0.000 0.840 33 Q CB -0.892 27.300 28.738 -0.910 0.000 0.898 33 Q HN 0.261 nan 8.270 nan 0.000 0.430 34 G N 1.117 109.834 108.800 -0.139 0.000 2.402 34 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.216 34 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.216 34 G C 1.539 176.399 174.900 -0.066 0.000 1.162 34 G CA 0.760 45.825 45.100 -0.060 0.000 0.777 34 G HN 0.117 nan 8.290 nan 0.000 0.539 35 R N 0.271 120.685 120.500 -0.144 0.000 2.073 35 R HA -0.068 4.272 4.340 -0.000 0.000 0.234 35 R C 2.508 178.591 176.300 -0.361 0.000 1.134 35 R CA 1.685 57.626 56.100 -0.265 0.000 0.952 35 R CB -1.469 28.602 30.300 -0.382 0.000 0.850 35 R HN 0.329 nan 8.270 nan 0.000 0.433 36 C N 1.301 120.366 119.300 -0.392 0.000 2.432 36 C HA -0.079 4.381 4.460 -0.000 0.000 0.277 36 C C 2.848 177.974 174.990 0.227 0.000 1.249 36 C CA 1.464 60.446 59.018 -0.061 0.000 1.725 36 C CB -0.996 26.869 27.740 0.208 0.000 2.028 36 C HN 0.689 nan 8.230 nan 0.000 0.477 37 R N 1.418 122.060 120.500 0.235 0.000 2.096 37 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 37 R C 1.943 178.369 176.300 0.210 0.000 1.127 37 R CA 2.201 58.464 56.100 0.271 0.000 0.968 37 R CB -0.902 29.571 30.300 0.288 0.000 0.861 37 R HN 0.833 nan 8.270 nan 0.000 0.440 38 E N 0.373 120.641 120.200 0.112 0.000 2.216 38 E HA -0.082 4.268 4.350 -0.000 0.000 0.192 38 E C 1.917 178.567 176.600 0.083 0.000 0.988 38 E CA 0.467 56.915 56.400 0.080 0.000 0.834 38 E CB -0.083 29.634 29.700 0.028 0.000 0.772 38 E HN 0.234 nan 8.360 nan 0.000 0.479 39 M N 0.469 120.129 119.600 0.101 0.000 2.254 39 M HA 0.006 4.486 4.480 -0.000 0.000 0.265 39 M C 2.046 178.380 176.300 0.056 0.000 1.066 39 M CA 0.913 56.322 55.300 0.182 0.000 1.123 39 M CB -0.871 31.927 32.600 0.331 0.000 1.388 39 M HN 0.203 nan 8.290 nan 0.000 0.425 40 F N 1.410 121.149 119.950 -0.352 0.000 2.102 40 F HA -0.183 4.344 4.527 -0.000 0.000 0.298 40 F C 1.935 177.595 175.800 -0.233 0.000 1.105 40 F CA 1.542 59.091 58.000 -0.751 0.000 1.239 40 F CB -0.451 38.194 39.000 -0.592 0.000 0.991 40 F HN 0.011 nan 8.300 nan 0.000 0.474 41 L N -0.948 120.144 121.223 -0.218 0.000 2.046 41 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 41 L C 2.440 179.181 176.870 -0.216 0.000 1.077 41 L CA 1.668 56.348 54.840 -0.267 0.000 0.747 41 L CB -1.138 40.899 42.059 -0.037 0.000 0.896 41 L HN 0.255 nan 8.230 nan 0.000 0.432 42 Y N 1.250 121.426 120.300 -0.207 0.000 2.165 42 Y HA -0.276 4.274 4.550 -0.000 0.000 0.286 42 Y C 2.410 178.172 175.900 -0.230 0.000 1.155 42 Y CA 1.855 59.860 58.100 -0.159 0.000 1.164 42 Y CB -0.101 38.315 38.460 -0.073 0.000 0.978 42 Y HN 0.231 nan 8.280 nan 0.000 0.513 43 E N -2.043 117.960 120.200 -0.328 0.000 2.250 43 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 43 E C 1.312 177.405 176.600 -0.845 0.000 0.986 43 E CA 0.911 56.965 56.400 -0.576 0.000 0.849 43 E CB -0.007 29.423 29.700 -0.450 0.000 0.797 43 E HN 0.619 nan 8.360 nan 0.000 0.482 44 H N -1.284 117.461 119.070 -0.542 0.000 3.046 44 H HA 0.434 4.989 4.556 -0.000 0.000 0.262 44 H C 0.163 175.169 175.328 -0.538 0.000 1.044 44 H CA 0.519 56.210 56.048 -0.594 0.000 1.209 44 H CB 1.569 30.793 29.762 -0.897 0.000 1.507 44 H HN 0.044 nan 8.280 nan 0.000 0.507 45 A N 1.742 124.310 122.820 -0.420 0.000 3.368 45 A HA 0.241 4.561 4.320 -0.000 0.000 0.211 45 A C -1.919 175.535 177.584 -0.216 0.000 1.004 45 A CA -0.656 51.203 52.037 -0.296 0.000 1.059 45 A CB 0.433 19.241 19.000 -0.320 0.000 1.298 45 A HN -0.064 nan 8.150 nan 0.000 0.613 46 P HA -0.198 nan 4.420 nan 0.000 0.218 46 P C 0.775 178.023 177.300 -0.087 0.000 1.146 46 P CA 1.428 64.442 63.100 -0.143 0.000 0.813 46 P CB 0.341 31.920 31.700 -0.201 0.000 0.778 47 E N -0.334 119.809 120.200 -0.096 0.000 2.265 47 E HA -0.111 4.239 4.350 -0.000 0.000 0.196 47 E C 2.004 178.576 176.600 -0.046 0.000 0.996 47 E CA 0.599 56.961 56.400 -0.064 0.000 0.832 47 E CB -0.790 28.870 29.700 -0.067 0.000 0.756 47 E HN 0.253 nan 8.360 nan 0.000 0.491 48 I N 0.273 120.811 120.570 -0.053 0.000 2.454 48 I HA -0.179 3.991 4.170 -0.000 0.000 0.254 48 I C 2.073 178.187 176.117 -0.006 0.000 1.156 48 I CA 0.718 62.000 61.300 -0.029 0.000 1.433 48 I CB -0.740 37.240 38.000 -0.033 0.000 1.082 48 I HN 0.227 nan 8.210 nan 0.000 0.432 49 L N 1.219 122.440 121.223 -0.003 0.000 2.017 49 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 49 L C 2.123 178.998 176.870 0.009 0.000 1.073 49 L CA 1.949 56.796 54.840 0.012 0.000 0.745 49 L CB -0.744 41.330 42.059 0.025 0.000 0.894 49 L HN 0.183 nan 8.230 nan 0.000 0.432 50 D N -0.393 120.008 120.400 0.001 0.000 2.158 50 D HA -0.196 4.444 4.640 -0.000 0.000 0.197 50 D C 1.949 178.251 176.300 0.003 0.000 0.995 50 D CA 1.420 55.420 54.000 0.000 0.000 0.846 50 D CB 0.000 40.796 40.800 -0.007 0.000 0.941 50 D HN 0.504 nan 8.370 nan 0.000 0.456 51 E N 0.681 120.882 120.200 0.002 0.000 2.047 51 E HA -0.048 4.302 4.350 -0.000 0.000 0.191 51 E C 2.495 179.104 176.600 0.015 0.000 0.987 51 E CA 0.210 56.614 56.400 0.007 0.000 0.799 51 E CB -0.320 29.384 29.700 0.007 0.000 0.752 51 E HN 0.362 nan 8.360 nan 0.000 0.449 52 L N 0.347 121.581 121.223 0.018 0.000 2.549 52 L HA -0.056 4.284 4.340 -0.000 0.000 0.229 52 L C 2.153 179.035 176.870 0.021 0.000 1.158 52 L CA 0.612 55.467 54.840 0.025 0.000 0.842 52 L CB -0.095 41.980 42.059 0.027 0.000 0.952 52 L HN -0.036 nan 8.230 nan 0.000 0.452 53 R N -1.200 119.310 120.500 0.016 0.000 2.334 53 R HA 0.210 4.550 4.340 -0.000 0.000 0.212 53 R C 1.495 177.803 176.300 0.013 0.000 0.897 53 R CA 0.423 56.531 56.100 0.014 0.000 1.056 53 R CB 0.411 30.718 30.300 0.012 0.000 1.046 53 R HN 0.259 nan 8.270 nan 0.000 0.513 54 A N 1.542 124.370 122.820 0.014 0.000 3.280 54 A HA -0.001 4.319 4.320 -0.000 0.000 0.203 54 A C 0.939 178.532 177.584 0.016 0.000 2.143 54 A CA 0.674 52.718 52.037 0.013 0.000 1.168 54 A CB -0.052 18.954 19.000 0.010 0.000 1.267 54 A HN 0.266 nan 8.150 nan 0.000 0.436 55 D N -1.298 119.112 120.400 0.018 0.000 2.500 55 D HA 0.160 4.800 4.640 -0.000 0.000 0.217 55 D C 0.180 176.496 176.300 0.028 0.000 1.159 55 D CA -0.228 53.785 54.000 0.022 0.000 0.828 55 D CB -0.278 40.533 40.800 0.017 0.000 1.039 55 D HN 0.224 nan 8.370 nan 0.000 0.512 56 L N 1.288 122.529 121.223 0.029 0.000 2.417 56 L HA 0.374 4.714 4.340 -0.000 0.000 0.268 56 L C -0.500 176.400 176.870 0.050 0.000 1.158 56 L CA 0.291 55.154 54.840 0.038 0.000 0.819 56 L CB 0.634 42.713 42.059 0.034 0.000 1.112 56 L HN -0.155 nan 8.230 nan 0.000 0.458 57 K N 5.540 125.980 120.400 0.067 0.000 2.468 57 K HA 0.489 4.809 4.320 -0.000 0.000 0.252 57 K C -1.527 175.143 176.600 0.117 0.000 0.932 57 K CA -0.607 55.734 56.287 0.090 0.000 0.794 57 K CB 1.895 34.460 32.500 0.109 0.000 1.241 57 K HN 0.511 nan 8.250 nan 0.000 0.428 58 L N 3.774 125.066 121.223 0.115 0.000 2.264 58 L HA 0.391 4.731 4.340 -0.000 0.000 0.287 58 L C -0.841 176.125 176.870 0.159 0.000 1.039 58 L CA -0.719 54.202 54.840 0.134 0.000 0.829 58 L CB 0.265 42.387 42.059 0.106 0.000 1.211 58 L HN 0.515 nan 8.230 nan 0.000 0.427 59 F N 2.746 122.724 119.950 0.047 0.000 2.405 59 F HA 0.287 4.814 4.527 0.000 0.000 0.355 59 F C 0.610 176.438 175.800 0.046 0.000 1.121 59 F CA -0.301 57.724 58.000 0.040 0.000 1.112 59 F CB 1.206 40.226 39.000 0.033 0.000 1.126 59 F HN 0.266 nan 8.300 nan 0.000 0.481 60 T N 8.246 122.662 114.554 -0.228 0.000 2.727 60 T HA 0.204 4.554 4.350 -0.000 0.000 0.295 60 T C 1.516 176.200 174.700 -0.027 0.000 0.915 60 T CA -0.151 61.900 62.100 -0.083 0.000 1.066 60 T CB 0.457 69.249 68.868 -0.127 0.000 0.891 60 T HN 0.609 nan 8.240 nan 0.000 0.516 61 L N 2.417 123.768 121.223 0.213 0.000 2.270 61 L HA 0.295 4.635 4.340 -0.000 0.000 0.210 61 L C 1.196 178.150 176.870 0.140 0.000 1.104 61 L CA 0.769 55.774 54.840 0.274 0.000 0.804 61 L CB 0.046 42.242 42.059 0.229 0.000 0.937 61 L HN 0.443 nan 8.230 nan 0.000 0.450 62 K N 0.079 120.534 120.400 0.092 0.000 2.542 62 K HA 0.663 4.983 4.320 -0.000 0.000 0.259 62 K C -1.995 174.638 176.600 0.055 0.000 0.932 62 K CA -0.495 55.831 56.287 0.065 0.000 0.820 62 K CB 2.359 34.899 32.500 0.067 0.000 1.345 62 K HN -0.125 nan 8.250 nan 0.000 0.432 63 A N 3.443 126.284 122.820 0.035 0.000 2.408 63 A HA 0.593 4.913 4.320 -0.000 0.000 0.295 63 A C -1.548 176.047 177.584 0.019 0.000 1.040 63 A CA -0.628 51.425 52.037 0.027 0.000 0.707 63 A CB 1.176 20.173 19.000 -0.005 0.000 1.235 63 A HN 0.833 nan 8.150 nan 0.000 0.418 64 E N 0.009 120.220 120.200 0.018 0.000 2.412 64 E HA 0.681 5.031 4.350 -0.000 0.000 0.279 64 E C -1.493 175.067 176.600 -0.067 0.000 0.984 64 E CA -0.850 55.541 56.400 -0.014 0.000 0.788 64 E CB 1.869 31.564 29.700 -0.007 0.000 1.277 64 E HN 0.875 nan 8.360 nan 0.000 0.455 65 C N 1.221 120.408 119.300 -0.189 0.000 2.891 65 C HA 0.500 4.960 4.460 -0.000 0.000 0.342 65 C C -1.339 173.192 174.990 -0.766 0.000 1.126 65 C CA -0.207 58.524 59.018 -0.478 0.000 1.322 65 C CB 1.391 28.744 27.740 -0.645 0.000 1.763 65 C HN 0.930 nan 8.230 nan 0.000 0.491 66 E N 3.127 122.826 120.200 -0.836 0.000 2.183 66 E HA 0.663 5.013 4.350 -0.000 0.000 0.271 66 E C -1.559 174.241 176.600 -1.334 0.000 0.919 66 E CA -0.410 55.514 56.400 -0.794 0.000 0.781 66 E CB 1.010 30.456 29.700 -0.423 0.000 1.140 66 E HN 0.569 nan 8.360 nan 0.000 0.402 67 F N 3.817 123.336 119.950 -0.717 0.000 2.444 67 F HA 0.369 4.896 4.527 0.000 0.000 0.342 67 F C 0.254 175.738 175.800 -0.528 0.000 1.121 67 F CA -0.648 56.907 58.000 -0.741 0.000 0.997 67 F CB 0.841 39.497 39.000 -0.575 0.000 1.130 67 F HN 0.531 nan 8.300 nan 0.000 0.454 68 F N 0.989 120.964 119.950 0.042 0.000 2.653 68 F HA 0.560 5.087 4.527 -0.000 0.000 0.288 68 F C 1.065 176.896 175.800 0.051 0.000 1.121 68 F CA 0.007 58.029 58.000 0.037 0.000 1.384 68 F CB 0.380 39.395 39.000 0.025 0.000 1.115 68 F HN 0.529 nan 8.300 nan 0.000 0.599 69 A N -0.004 122.947 122.820 0.218 0.000 2.567 69 A HA 0.615 4.935 4.320 -0.000 0.000 0.289 69 A C -1.123 176.552 177.584 0.151 0.000 1.177 69 A CA -0.769 51.368 52.037 0.167 0.000 0.694 69 A CB 1.018 20.124 19.000 0.176 0.000 1.292 69 A HN 0.067 nan 8.150 nan 0.000 0.425 70 E N -0.432 119.852 120.200 0.140 0.000 2.232 70 E HA 0.678 5.028 4.350 -0.000 0.000 0.265 70 E C -1.284 175.434 176.600 0.197 0.000 1.001 70 E CA -0.608 55.887 56.400 0.158 0.000 0.870 70 E CB 1.741 31.505 29.700 0.107 0.000 1.175 70 E HN 0.452 nan 8.360 nan 0.000 0.407 71 L N 0.998 122.359 121.223 0.229 0.000 2.362 71 L HA 0.651 4.991 4.340 -0.000 0.000 0.271 71 L C -0.556 176.397 176.870 0.138 0.000 1.002 71 L CA -0.788 54.169 54.840 0.196 0.000 0.818 71 L CB 1.871 44.083 42.059 0.254 0.000 1.298 71 L HN 0.584 nan 8.230 nan 0.000 0.420 72 A N 3.689 126.563 122.820 0.090 0.000 2.322 72 A HA 0.874 5.194 4.320 -0.000 0.000 0.327 72 A C -2.636 174.958 177.584 0.016 0.000 1.134 72 A CA -1.821 50.257 52.037 0.068 0.000 0.831 72 A CB 0.939 19.981 19.000 0.071 0.000 1.288 72 A HN 0.401 nan 8.150 nan 0.000 0.472 73 P HA 0.312 nan 4.420 nan 0.000 0.265 73 P C -0.529 176.769 177.300 -0.003 0.000 1.193 73 P CA 0.668 63.675 63.100 -0.155 0.000 0.765 73 P CB -0.175 31.437 31.700 -0.147 0.000 0.823 74 F N -0.787 119.017 119.950 -0.244 0.000 2.840 74 F HA -0.215 4.312 4.527 0.000 0.000 0.310 74 F C 0.615 176.330 175.800 -0.143 0.000 0.688 74 F CA 0.630 58.509 58.000 -0.201 0.000 1.286 74 F CB -2.178 36.706 39.000 -0.193 0.000 1.612 74 F HN 0.295 nan 8.300 nan 0.000 0.335 75 D N 1.137 121.494 120.400 -0.072 0.000 2.341 75 D HA 0.317 4.957 4.640 -0.000 0.000 0.245 75 D C 0.668 176.891 176.300 -0.129 0.000 1.106 75 D CA -0.048 53.922 54.000 -0.051 0.000 0.905 75 D CB 0.593 41.378 40.800 -0.025 0.000 1.202 75 D HN 0.164 nan 8.370 nan 0.000 0.426 76 R N 1.330 121.766 120.500 -0.107 0.000 2.254 76 R HA 0.416 4.756 4.340 -0.000 0.000 0.318 76 R C -0.447 175.757 176.300 -0.160 0.000 1.031 76 R CA -0.832 55.174 56.100 -0.157 0.000 0.905 76 R CB 1.053 31.286 30.300 -0.112 0.000 1.050 76 R HN 0.252 nan 8.270 nan 0.000 0.456 77 L N 1.902 122.980 121.223 -0.243 0.000 2.334 77 L HA 0.707 5.047 4.340 -0.000 0.000 0.276 77 L C -1.115 175.602 176.870 -0.255 0.000 1.014 77 L CA -0.287 54.410 54.840 -0.238 0.000 0.815 77 L CB 1.970 43.797 42.059 -0.385 0.000 1.268 77 L HN 0.719 nan 8.230 nan 0.000 0.428 78 A N 4.615 127.336 122.820 -0.164 0.000 2.335 78 A HA 0.726 5.046 4.320 -0.000 0.000 0.304 78 A C -1.421 176.099 177.584 -0.107 0.000 1.118 78 A CA -0.526 51.419 52.037 -0.155 0.000 0.757 78 A CB 1.315 20.253 19.000 -0.104 0.000 1.188 78 A HN 0.505 nan 8.150 nan 0.000 0.460 79 V N 3.768 123.632 119.914 -0.083 0.000 2.347 79 V HA 0.391 4.511 4.120 -0.000 0.000 0.280 79 V C 0.181 176.281 176.094 0.010 0.000 1.021 79 V CA -0.400 61.863 62.300 -0.062 0.000 0.847 79 V CB 1.091 32.943 31.823 0.049 0.000 0.990 79 V HN 0.888 nan 8.190 nan 0.000 0.444 80 R N 4.775 125.230 120.500 -0.075 0.000 2.255 80 R HA 0.583 4.923 4.340 -0.000 0.000 0.326 80 R C -0.442 175.800 176.300 -0.098 0.000 0.986 80 R CA -0.389 55.652 56.100 -0.097 0.000 0.847 80 R CB 1.695 31.757 30.300 -0.396 0.000 1.111 80 R HN 0.669 nan 8.270 nan 0.000 0.452 81 M N 3.504 123.079 119.600 -0.042 0.000 2.268 81 M HA 0.394 4.874 4.480 -0.000 0.000 0.344 81 M C -0.809 175.260 176.300 -0.386 0.000 1.106 81 M CA -0.293 54.836 55.300 -0.286 0.000 1.010 81 M CB 0.995 33.493 32.600 -0.170 0.000 1.649 81 M HN 0.478 nan 8.290 nan 0.000 0.443 82 R N 2.953 123.169 120.500 -0.474 0.000 2.854 82 R HA 0.574 4.914 4.340 -0.000 0.000 0.271 82 R C -1.541 174.510 176.300 -0.414 0.000 0.994 82 R CA -1.065 54.758 56.100 -0.462 0.000 0.945 82 R CB 1.999 32.111 30.300 -0.313 0.000 1.194 82 R HN 0.628 nan 8.270 nan 0.000 0.476 83 L N 2.785 123.800 121.223 -0.346 0.000 2.268 83 L HA 0.179 4.519 4.340 -0.000 0.000 0.289 83 L C 0.380 177.103 176.870 -0.246 0.000 1.064 83 L CA 0.256 54.884 54.840 -0.354 0.000 0.824 83 L CB 1.349 43.155 42.059 -0.420 0.000 1.202 83 L HN 0.565 nan 8.230 nan 0.000 0.433 84 V N 3.427 123.208 119.914 -0.221 0.000 2.346 84 V HA 0.073 4.193 4.120 -0.000 0.000 0.244 84 V C 0.836 176.857 176.094 -0.120 0.000 1.037 84 V CA 1.153 63.366 62.300 -0.145 0.000 1.029 84 V CB -0.368 31.386 31.823 -0.115 0.000 0.663 84 V HN 0.864 nan 8.190 nan 0.000 0.454 85 E N -0.719 119.399 120.200 -0.136 0.000 2.372 85 E HA 0.496 4.846 4.350 -0.000 0.000 0.279 85 E C -2.067 174.457 176.600 -0.126 0.000 0.946 85 E CA -0.705 55.633 56.400 -0.103 0.000 0.769 85 E CB 2.254 31.917 29.700 -0.062 0.000 1.230 85 E HN 0.100 nan 8.360 nan 0.000 0.442 86 L N 3.658 124.824 121.223 -0.095 0.000 2.404 86 L HA 0.509 4.849 4.340 -0.000 0.000 0.272 86 L C -0.439 176.418 176.870 -0.022 0.000 0.980 86 L CA -0.017 54.778 54.840 -0.075 0.000 0.836 86 L CB 1.535 43.545 42.059 -0.081 0.000 1.238 86 L HN 0.741 nan 8.230 nan 0.000 0.408 87 T N 0.262 114.814 114.554 -0.003 0.000 2.864 87 T HA 0.370 4.720 4.350 -0.000 0.000 0.276 87 T C 0.788 175.502 174.700 0.023 0.000 1.006 87 T CA -0.201 61.904 62.100 0.008 0.000 0.970 87 T CB 0.719 69.592 68.868 0.008 0.000 1.420 87 T HN 0.644 nan 8.240 nan 0.000 0.601 88 Q N 0.154 119.967 119.800 0.022 0.000 2.124 88 Q HA -0.030 4.310 4.340 -0.000 0.000 0.202 88 Q C 1.959 177.980 176.000 0.035 0.000 0.977 88 Q CA 1.986 57.805 55.803 0.026 0.000 0.850 88 Q CB -0.280 28.469 28.738 0.019 0.000 0.901 88 Q HN 0.943 nan 8.270 nan 0.000 0.429 89 T N -4.345 110.229 114.554 0.035 0.000 3.016 89 T HA 0.233 4.583 4.350 -0.000 0.000 0.271 89 T C 0.312 175.046 174.700 0.056 0.000 0.968 89 T CA -0.347 61.778 62.100 0.043 0.000 0.891 89 T CB 0.553 69.437 68.868 0.028 0.000 1.149 89 T HN -0.023 nan 8.240 nan 0.000 0.524 90 Q N 0.376 120.207 119.800 0.051 0.000 2.458 90 Q HA 0.806 5.146 4.340 -0.000 0.000 0.282 90 Q C -1.501 174.526 176.000 0.044 0.000 1.106 90 Q CA -0.857 54.980 55.803 0.058 0.000 0.814 90 Q CB 2.686 31.451 28.738 0.045 0.000 1.425 90 Q HN 0.287 nan 8.270 nan 0.000 0.437 91 M N 1.080 120.707 119.600 0.046 0.000 2.326 91 M HA 0.372 4.852 4.480 -0.000 0.000 0.292 91 M C -1.290 174.997 176.300 -0.021 0.000 1.081 91 M CA -0.624 54.667 55.300 -0.015 0.000 0.919 91 M CB 2.546 35.156 32.600 0.016 0.000 1.634 91 M HN 0.433 nan 8.290 nan 0.000 0.451 92 E N 3.245 123.399 120.200 -0.076 0.000 2.151 92 E HA 0.669 5.019 4.350 -0.000 0.000 0.275 92 E C -1.906 174.616 176.600 -0.130 0.000 0.936 92 E CA -0.308 56.058 56.400 -0.056 0.000 0.777 92 E CB 1.066 30.738 29.700 -0.047 0.000 1.108 92 E HN 0.638 nan 8.360 nan 0.000 0.401 93 L N 3.457 124.614 121.223 -0.110 0.000 2.329 93 L HA 0.742 5.081 4.340 -0.000 0.000 0.279 93 L C 0.490 177.156 176.870 -0.340 0.000 1.014 93 L CA -1.166 53.502 54.840 -0.286 0.000 0.814 93 L CB 2.130 44.011 42.059 -0.296 0.000 1.257 93 L HN 0.652 nan 8.230 nan 0.000 0.424 94 G N 1.597 110.105 108.800 -0.487 0.000 2.416 94 G HA2 0.726 4.686 3.960 -0.000 0.000 0.329 94 G HA3 0.726 4.686 3.960 -0.000 0.000 0.329 94 G C -1.397 173.155 174.900 -0.580 0.000 1.173 94 G CA -0.270 44.632 45.100 -0.331 0.000 0.929 94 G HN 0.311 nan 8.290 nan 0.000 0.475 95 F N 0.667 120.596 119.950 -0.035 0.000 2.518 95 F HA 0.356 4.883 4.527 -0.000 0.000 0.323 95 F C -0.589 175.170 175.800 -0.069 0.000 1.129 95 F CA -0.949 56.987 58.000 -0.107 0.000 0.920 95 F CB 2.702 41.606 39.000 -0.160 0.000 1.160 95 F HN 0.179 nan 8.300 nan 0.000 0.440 96 D N 2.484 122.896 120.400 0.020 0.000 2.256 96 D HA 0.247 4.887 4.640 -0.000 0.000 0.240 96 D C -1.100 175.224 176.300 0.040 0.000 1.062 96 D CA -0.256 53.795 54.000 0.086 0.000 0.832 96 D CB 1.355 42.146 40.800 -0.014 0.000 1.135 96 D HN 0.376 nan 8.370 nan 0.000 0.484 97 Y N 1.816 122.202 120.300 0.143 0.000 2.369 97 Y HA 0.393 4.943 4.550 0.000 0.000 0.337 97 Y C 0.164 176.133 175.900 0.114 0.000 0.961 97 Y CA -0.730 57.461 58.100 0.152 0.000 1.186 97 Y CB 1.040 39.656 38.460 0.260 0.000 1.139 97 Y HN 0.070 nan 8.280 nan 0.000 0.494 98 L N 4.509 125.829 121.223 0.161 0.000 2.322 98 L HA 0.543 4.883 4.340 -0.000 0.000 0.281 98 L C -0.044 176.863 176.870 0.062 0.000 1.014 98 L CA -0.925 53.973 54.840 0.097 0.000 0.815 98 L CB 1.888 43.959 42.059 0.019 0.000 1.247 98 L HN 0.542 nan 8.230 nan 0.000 0.421 99 R N 4.106 124.651 120.500 0.075 0.000 2.216 99 R HA 0.422 4.762 4.340 -0.000 0.000 0.332 99 R C -1.020 175.289 176.300 0.014 0.000 1.056 99 R CA -0.541 55.584 56.100 0.041 0.000 0.901 99 R CB 0.496 30.838 30.300 0.070 0.000 1.039 99 R HN 0.609 nan 8.270 nan 0.000 0.456 100 L N 5.277 126.490 121.223 -0.017 0.000 2.283 100 L HA 0.401 4.741 4.340 -0.000 0.000 0.287 100 L C 0.806 177.669 176.870 -0.012 0.000 1.073 100 L CA -0.258 54.570 54.840 -0.019 0.000 0.822 100 L CB 1.222 43.257 42.059 -0.040 0.000 1.186 100 L HN 0.878 nan 8.230 nan 0.000 0.436 101 G N 1.230 110.029 108.800 -0.001 0.000 3.137 101 G HA2 0.385 4.345 3.960 -0.000 0.000 0.196 101 G HA3 0.385 4.345 3.960 -0.000 0.000 0.196 101 G C 0.747 175.649 174.900 0.004 0.000 1.135 101 G CA 0.172 45.273 45.100 0.003 0.000 0.803 101 G HN 0.505 nan 8.290 nan 0.000 0.619 102 G N -0.906 107.899 108.800 0.007 0.000 2.450 102 G HA2 0.140 4.100 3.960 -0.000 0.000 0.220 102 G HA3 0.140 4.100 3.960 -0.000 0.000 0.220 102 G C 0.299 175.202 174.900 0.006 0.000 1.130 102 G CA 1.775 46.879 45.100 0.006 0.000 0.760 102 G HN 0.577 nan 8.290 nan 0.000 0.557 103 D N -1.118 119.288 120.400 0.009 0.000 2.581 103 D HA 0.354 4.994 4.640 -0.000 0.000 0.232 103 D C -1.627 174.680 176.300 0.012 0.000 1.143 103 D CA -0.824 53.182 54.000 0.009 0.000 0.881 103 D CB 1.767 42.573 40.800 0.010 0.000 1.500 103 D HN -0.170 nan 8.370 nan 0.000 0.458 104 D N 0.992 121.398 120.400 0.010 0.000 2.210 104 D HA 0.397 5.037 4.640 -0.000 0.000 0.249 104 D C -0.540 175.776 176.300 0.026 0.000 1.062 104 D CA -0.283 53.725 54.000 0.014 0.000 0.891 104 D CB 1.526 42.328 40.800 0.004 0.000 1.186 104 D HN 0.174 nan 8.370 nan 0.000 0.432 105 L N 2.316 123.567 121.223 0.046 0.000 2.385 105 L HA 0.377 4.717 4.340 -0.000 0.000 0.273 105 L C -1.465 175.470 176.870 0.108 0.000 0.990 105 L CA -0.961 53.920 54.840 0.068 0.000 0.821 105 L CB 1.807 43.912 42.059 0.077 0.000 1.279 105 L HN 0.216 nan 8.230 nan 0.000 0.412 106 L N 6.241 127.538 121.223 0.123 0.000 2.363 106 L HA 0.270 4.609 4.340 -0.000 0.000 0.286 106 L C 0.778 177.841 176.870 0.323 0.000 1.106 106 L CA 0.336 55.298 54.840 0.204 0.000 0.859 106 L CB 0.918 43.077 42.059 0.167 0.000 1.223 106 L HN 0.651 nan 8.230 nan 0.000 0.446 107 V N 2.513 122.618 119.914 0.319 0.000 3.235 107 V HA 0.667 4.787 4.120 -0.000 0.000 0.259 107 V C 0.754 176.950 176.094 0.171 0.000 1.133 107 V CA 0.721 63.206 62.300 0.308 0.000 1.128 107 V CB -0.862 31.148 31.823 0.312 0.000 0.757 107 V HN 0.888 nan 8.190 nan 0.000 0.469 108 A N 0.064 122.960 122.820 0.127 0.000 2.586 108 A HA 0.840 5.160 4.320 -0.000 0.000 0.291 108 A C -0.769 176.823 177.584 0.015 0.000 1.062 108 A CA -0.750 51.045 52.037 -0.403 0.000 0.666 108 A CB 1.517 20.067 19.000 -0.750 0.000 1.281 108 A HN 0.438 nan 8.150 nan 0.000 0.421 109 R N 0.228 120.603 120.500 -0.207 0.000 2.548 109 R HA 0.620 4.960 4.340 -0.000 0.000 0.280 109 R C -0.316 176.027 176.300 0.071 0.000 1.061 109 R CA 0.245 56.449 56.100 0.173 0.000 0.915 109 R CB 1.924 32.385 30.300 0.269 0.000 1.210 109 R HN 1.627 nan 8.270 nan 0.000 0.442 110 G N 2.153 111.137 108.800 0.306 0.000 2.798 110 G HA2 0.668 4.628 3.960 -0.000 0.000 0.286 110 G HA3 0.668 4.628 3.960 -0.000 0.000 0.286 110 G C -1.438 173.664 174.900 0.336 0.000 1.389 110 G CA -0.627 44.615 45.100 0.238 0.000 0.894 110 G HN 0.371 nan 8.290 nan 0.000 0.488 111 R N -0.426 120.241 120.500 0.278 0.000 2.707 111 R HA 0.508 4.848 4.340 -0.000 0.000 0.272 111 R C -1.228 175.233 176.300 0.268 0.000 1.011 111 R CA -0.644 55.619 56.100 0.272 0.000 0.893 111 R CB 2.252 32.624 30.300 0.120 0.000 1.233 111 R HN 0.690 nan 8.270 nan 0.000 0.464 112 Q N 1.080 121.053 119.800 0.288 0.000 2.379 112 Q HA 0.493 4.833 4.340 -0.000 0.000 0.278 112 Q C -1.012 175.070 176.000 0.137 0.000 1.068 112 Q CA -0.829 55.107 55.803 0.220 0.000 0.816 112 Q CB 3.853 32.778 28.738 0.312 0.000 1.387 112 Q HN 0.309 nan 8.270 nan 0.000 0.413 113 R N 2.228 122.794 120.500 0.110 0.000 2.480 113 R HA 0.647 4.987 4.340 -0.000 0.000 0.306 113 R C -1.394 174.976 176.300 0.117 0.000 0.958 113 R CA -0.285 55.869 56.100 0.090 0.000 0.861 113 R CB 1.010 31.356 30.300 0.076 0.000 1.171 113 R HN 0.596 nan 8.270 nan 0.000 0.445 114 I N 2.569 123.211 120.570 0.121 0.000 2.689 114 I HA 0.549 4.719 4.170 -0.000 0.000 0.299 114 I C -0.578 175.630 176.117 0.152 0.000 1.059 114 I CA -0.999 60.393 61.300 0.152 0.000 1.055 114 I CB 2.280 40.372 38.000 0.154 0.000 1.243 114 I HN 0.681 nan 8.210 nan 0.000 0.425 115 A N 4.105 127.039 122.820 0.190 0.000 2.355 115 A HA 0.652 4.972 4.320 -0.000 0.000 0.317 115 A C -0.902 176.768 177.584 0.143 0.000 1.094 115 A CA -0.415 51.707 52.037 0.141 0.000 0.764 115 A CB 1.052 20.114 19.000 0.104 0.000 1.230 115 A HN 0.780 nan 8.150 nan 0.000 0.448 116 C N 2.835 122.197 119.300 0.104 0.000 2.452 116 C HA 0.732 5.192 4.460 -0.000 0.000 0.379 116 C C 0.357 175.387 174.990 0.067 0.000 1.275 116 C CA -0.187 58.887 59.018 0.094 0.000 2.056 116 C CB -0.989 26.801 27.740 0.084 0.000 2.506 116 C HN 0.810 nan 8.230 nan 0.000 0.560 117 M N 2.753 122.394 119.600 0.069 0.000 2.569 117 M HA 0.579 5.059 4.480 -0.000 0.000 0.279 117 M C -0.659 175.666 176.300 0.041 0.000 1.253 117 M CA -0.569 54.756 55.300 0.041 0.000 0.867 117 M CB 2.315 34.933 32.600 0.030 0.000 1.727 117 M HN 0.639 nan 8.290 nan 0.000 0.467 118 R N -0.155 120.360 120.500 0.025 0.000 2.774 118 R HA 0.891 5.231 4.340 -0.000 0.000 0.272 118 R C -0.681 175.629 176.300 0.017 0.000 1.000 118 R CA -0.730 55.385 56.100 0.024 0.000 0.906 118 R CB 2.621 32.932 30.300 0.019 0.000 1.227 118 R HN 1.023 nan 8.270 nan 0.000 0.468 119 G N 1.542 110.353 108.800 0.018 0.000 2.406 119 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.680 119 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.680 119 G C -3.093 171.817 174.900 0.017 0.000 1.338 119 G CA -1.329 43.779 45.100 0.013 0.000 0.941 119 G HN 0.318 nan 8.290 nan 0.000 0.633 120 P HA 0.127 nan 4.420 nan 0.000 0.265 120 P C 0.432 177.745 177.300 0.021 0.000 1.193 120 P CA -0.085 63.025 63.100 0.016 0.000 0.765 120 P CB 0.343 32.050 31.700 0.012 0.000 0.823 121 N N 2.277 120.993 118.700 0.026 0.000 2.365 121 N HA 0.037 4.777 4.740 -0.000 0.000 0.265 121 N C 1.211 176.738 175.510 0.028 0.000 1.288 121 N CA 0.950 54.021 53.050 0.034 0.000 0.869 121 N CB -0.269 38.239 38.487 0.036 0.000 1.071 121 N HN 0.700 nan 8.380 nan 0.000 0.480 122 G N 3.091 111.909 108.800 0.030 0.000 2.234 122 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.235 122 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.235 122 G C 0.518 175.423 174.900 0.008 0.000 0.997 122 G CA 0.262 45.375 45.100 0.021 0.000 0.623 122 G HN 0.677 nan 8.290 nan 0.000 0.514 123 R N 1.497 122.001 120.500 0.007 0.000 2.772 123 R HA 0.479 4.819 4.340 -0.000 0.000 0.358 123 R C 0.656 176.954 176.300 -0.003 0.000 1.143 123 R CA 0.633 56.733 56.100 -0.000 0.000 1.153 123 R CB -0.364 29.937 30.300 0.003 0.000 1.329 123 R HN 0.543 nan 8.270 nan 0.000 0.615 124 T N -2.052 112.497 114.554 -0.008 0.000 2.927 124 T HA 0.668 5.018 4.350 -0.000 0.000 0.281 124 T C -0.221 174.461 174.700 -0.029 0.000 0.998 124 T CA -0.696 61.398 62.100 -0.010 0.000 1.019 124 T CB 1.760 70.627 68.868 -0.002 0.000 1.061 124 T HN 0.391 nan 8.240 nan 0.000 0.518 125 E N -0.203 119.983 120.200 -0.024 0.000 2.383 125 E HA 0.557 4.907 4.350 -0.000 0.000 0.275 125 E C -3.299 173.285 176.600 -0.026 0.000 0.918 125 E CA -2.741 53.640 56.400 -0.031 0.000 0.764 125 E CB 1.484 31.173 29.700 -0.019 0.000 1.252 125 E HN 0.283 nan 8.360 nan 0.000 0.449 126 P HA 0.050 nan 4.420 nan 0.000 0.268 126 P C -0.606 176.694 177.300 0.001 0.000 1.205 126 P CA -0.273 62.816 63.100 -0.018 0.000 0.771 126 P CB 0.771 32.456 31.700 -0.025 0.000 0.858 127 V N 0.771 120.695 119.914 0.015 0.000 3.074 127 V HA 0.590 4.710 4.120 -0.000 0.000 0.314 127 V C -0.027 176.085 176.094 0.029 0.000 1.117 127 V CA -1.423 60.889 62.300 0.020 0.000 1.014 127 V CB 2.000 33.837 31.823 0.023 0.000 1.057 127 V HN 0.295 nan 8.190 nan 0.000 0.438 128 R N 1.072 121.588 120.500 0.027 0.000 2.590 128 R HA 0.406 4.746 4.340 -0.000 0.000 0.274 128 R C -0.462 175.866 176.300 0.047 0.000 1.061 128 R CA -0.418 55.703 56.100 0.034 0.000 1.081 128 R CB 0.901 31.218 30.300 0.028 0.000 0.984 128 R HN 0.684 nan 8.270 nan 0.000 0.448 129 V N 5.383 125.335 119.914 0.063 0.000 2.584 129 V HA -0.029 4.091 4.120 -0.000 0.000 0.303 129 V C -1.785 174.348 176.094 0.066 0.000 1.035 129 V CA -0.741 61.610 62.300 0.086 0.000 1.172 129 V CB 0.036 31.934 31.823 0.125 0.000 0.896 129 V HN 0.666 nan 8.190 nan 0.000 0.486 130 P HA 0.023 nan 4.420 nan 0.000 0.262 130 P C 0.759 178.073 177.300 0.023 0.000 1.182 130 P CA 0.533 63.651 63.100 0.029 0.000 0.761 130 P CB 0.628 32.338 31.700 0.017 0.000 0.795 131 A N 4.614 127.442 122.820 0.014 0.000 1.958 131 A HA -0.201 4.119 4.320 -0.000 0.000 0.221 131 A C 2.345 179.924 177.584 -0.008 0.000 1.178 131 A CA 2.365 54.407 52.037 0.009 0.000 0.642 131 A CB -1.700 17.302 19.000 0.003 0.000 0.816 131 A HN 0.636 nan 8.150 nan 0.000 0.453 132 G N -0.649 108.134 108.800 -0.028 0.000 2.418 132 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.217 132 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.217 132 G C 1.451 176.293 174.900 -0.096 0.000 1.158 132 G CA 1.154 46.219 45.100 -0.059 0.000 0.771 132 G HN 0.480 nan 8.290 nan 0.000 0.545 133 L N 0.872 122.040 121.223 -0.093 0.000 2.056 133 L HA 0.043 4.383 4.340 -0.000 0.000 0.207 133 L C 2.933 179.711 176.870 -0.154 0.000 1.078 133 L CA 1.241 55.968 54.840 -0.189 0.000 0.749 133 L CB -0.500 41.496 42.059 -0.105 0.000 0.901 133 L HN 0.086 nan 8.230 nan 0.000 0.433 134 V N -0.145 119.792 119.914 0.038 0.000 2.343 134 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 134 V C 2.729 178.878 176.094 0.091 0.000 1.051 134 V CA 1.952 64.345 62.300 0.155 0.000 1.036 134 V CB -0.714 31.177 31.823 0.113 0.000 0.654 134 V HN 0.442 nan 8.190 nan 0.000 0.451 135 R N 0.059 120.562 120.500 0.006 0.000 2.081 135 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 135 R C 2.427 178.693 176.300 -0.057 0.000 1.131 135 R CA 1.455 57.544 56.100 -0.019 0.000 0.960 135 R CB -0.608 29.669 30.300 -0.039 0.000 0.856 135 R HN 0.530 nan 8.270 nan 0.000 0.436 136 A N 0.253 122.996 122.820 -0.128 0.000 2.019 136 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 136 A C 1.759 179.263 177.584 -0.133 0.000 1.164 136 A CA 1.070 52.987 52.037 -0.199 0.000 0.644 136 A CB -0.557 18.245 19.000 -0.329 0.000 0.805 136 A HN 0.296 nan 8.150 nan 0.000 0.449 137 F N -0.674 119.262 119.950 -0.024 0.000 2.780 137 F HA 0.112 4.639 4.527 -0.000 0.000 0.299 137 F C 2.505 178.232 175.800 -0.122 0.000 1.146 137 F CA -0.065 57.887 58.000 -0.080 0.000 1.428 137 F CB 0.067 39.082 39.000 0.025 0.000 1.115 137 F HN 0.309 nan 8.300 nan 0.000 0.583 138 A N 1.959 124.814 122.820 0.059 0.000 1.896 138 A HA -0.245 4.075 4.320 -0.000 0.000 0.220 138 A C -0.114 177.477 177.584 0.011 0.000 1.206 138 A CA 2.058 54.109 52.037 0.024 0.000 0.647 138 A CB -2.148 16.845 19.000 -0.010 0.000 0.828 138 A HN 0.216 nan 8.150 nan 0.000 0.455 139 P HA -0.055 nan 4.420 nan 0.000 0.230 139 P C 0.933 178.393 177.300 0.267 0.000 1.158 139 P CA 0.821 63.930 63.100 0.016 0.000 0.769 139 P CB -0.200 31.451 31.700 -0.081 0.000 0.807 140 F N -0.354 119.622 119.950 0.042 0.000 2.714 140 F HA 0.189 4.716 4.527 0.000 0.000 0.294 140 F C 1.442 177.214 175.800 -0.046 0.000 1.120 140 F CA -0.751 57.246 58.000 -0.005 0.000 1.398 140 F CB 0.262 39.252 39.000 -0.017 0.000 1.120 140 F HN -0.301 nan 8.300 nan 0.000 0.589 141 R N 0.673 121.266 120.500 0.154 0.000 2.491 141 R HA 0.090 4.430 4.340 -0.000 0.000 0.283 141 R C 1.115 177.438 176.300 0.040 0.000 1.072 141 R CA -0.154 55.979 56.100 0.055 0.000 1.048 141 R CB 0.967 31.295 30.300 0.047 0.000 0.983 141 R HN -0.000 nan 8.270 nan 0.000 0.450 142 S N 1.879 117.585 115.700 0.008 0.000 2.383 142 S HA -0.081 4.389 4.470 -0.000 0.000 0.227 142 S C 0.948 175.554 174.600 0.010 0.000 1.026 142 S CA 0.975 59.178 58.200 0.006 0.000 0.981 142 S CB 0.103 63.297 63.200 -0.011 0.000 0.818 142 S HN 0.769 nan 8.310 nan 0.000 0.472 143 A N 1.629 124.453 122.820 0.007 0.000 2.462 143 A HA 0.410 4.729 4.320 -0.000 0.000 0.243 143 A C 1.354 178.948 177.584 0.017 0.000 1.076 143 A CA 0.336 52.378 52.037 0.010 0.000 0.773 143 A CB 0.218 19.222 19.000 0.008 0.000 1.010 143 A HN 0.447 nan 8.150 nan 0.000 0.493 144 T N -1.189 113.373 114.554 0.014 0.000 3.151 144 T HA 0.553 4.903 4.350 -0.000 0.000 0.239 144 T C 0.759 175.467 174.700 0.013 0.000 0.979 144 T CA 1.104 63.213 62.100 0.016 0.000 1.194 144 T CB -0.858 68.018 68.868 0.014 0.000 0.982 144 T HN 2.226 nan 8.240 nan 0.000 0.428 145 V N 0.000 119.920 119.914 0.011 0.000 2.409 145 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 145 V CA 0.000 nan 62.300 nan 0.000 1.235 145 V CB 0.000 nan 31.823 nan 0.000 1.184 145 V HN 0.000 nan 8.190 nan 0.000 0.556