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 2xfl_1_H DATA FIRST_RESID 9 DATA SEQUENCE DSYVHRHVVT FDETNLVGNV YFAHYLHWQG HCREHFLADH APGVMAALAD DATA SEQUENCE GLALVTVDCH ADFYAEGSAF DEVEVRMMLD RLDGHRIAMS FDYVRVAPGP DATA SEQUENCE PTLLAQGRQT VACMRRAGHG LEPVEVPAEL RRALSRYAVV A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.421 176.300 0.202 0.000 2.045 9 D CA 0.000 54.050 54.000 0.084 0.000 0.868 9 D CB 0.000 40.811 40.800 0.019 0.000 0.688 10 S N 0.656 116.515 115.700 0.264 0.000 2.595 10 S HA 0.568 5.038 4.470 -0.000 0.000 0.281 10 S C -1.255 173.468 174.600 0.205 0.000 1.117 10 S CA -0.887 57.452 58.200 0.232 0.000 0.873 10 S CB 1.297 64.542 63.200 0.074 0.000 1.108 10 S HN 0.430 nan 8.310 nan 0.000 0.477 11 Y N 1.938 122.089 120.300 -0.248 0.000 2.365 11 Y HA 0.540 5.089 4.550 -0.002 0.000 0.340 11 Y C -0.763 175.125 175.900 -0.021 0.000 1.016 11 Y CA -0.690 57.236 58.100 -0.289 0.000 1.196 11 Y CB 0.632 38.757 38.460 -0.558 0.000 1.167 11 Y HN 0.572 nan 8.280 nan 0.000 0.509 12 V N 7.691 127.263 119.914 -0.570 0.000 2.334 12 V HA 0.106 4.226 4.120 -0.000 0.000 0.267 12 V C -0.130 175.735 176.094 -0.382 0.000 1.040 12 V CA -0.590 61.510 62.300 -0.333 0.000 0.866 12 V CB 0.178 31.919 31.823 -0.138 0.000 1.019 12 V HN 0.767 nan 8.190 nan 0.000 0.468 13 H N 6.499 125.457 119.070 -0.186 0.000 2.519 13 H HA 0.427 4.982 4.556 -0.001 0.000 0.316 13 H C -0.046 175.313 175.328 0.052 0.000 1.065 13 H CA -0.733 55.366 56.048 0.084 0.000 1.264 13 H CB 0.912 30.864 29.762 0.317 0.000 1.413 13 H HN 0.604 nan 8.280 nan 0.000 0.465 14 R N 3.625 123.870 120.500 -0.423 0.000 2.357 14 R HA 0.158 4.498 4.340 -0.000 0.000 0.296 14 R C -1.300 174.691 176.300 -0.515 0.000 1.052 14 R CA -0.520 55.367 56.100 -0.355 0.000 0.988 14 R CB 0.462 30.630 30.300 -0.221 0.000 1.025 14 R HN 0.701 nan 8.270 nan 0.000 0.469 15 H N 2.349 121.140 119.070 -0.464 0.000 2.759 15 H HA 0.357 4.913 4.556 -0.000 0.000 0.354 15 H C -1.568 173.514 175.328 -0.411 0.000 1.074 15 H CA -0.587 55.154 56.048 -0.511 0.000 1.226 15 H CB 1.614 30.909 29.762 -0.779 0.000 1.648 15 H HN 0.283 nan 8.280 nan 0.000 0.529 16 V N 6.152 125.522 119.914 -0.907 0.000 2.347 16 V HA 0.183 4.303 4.120 -0.000 0.000 0.280 16 V C -0.068 175.586 176.094 -0.735 0.000 1.021 16 V CA -0.884 61.057 62.300 -0.598 0.000 0.847 16 V CB 1.310 32.930 31.823 -0.338 0.000 0.990 16 V HN 0.639 nan 8.190 nan 0.000 0.444 17 V N 5.676 125.353 119.914 -0.395 0.000 2.540 17 V HA 0.147 4.267 4.120 -0.000 0.000 0.297 17 V C 0.945 176.829 176.094 -0.351 0.000 1.024 17 V CA 0.294 62.477 62.300 -0.195 0.000 1.105 17 V CB 0.777 32.575 31.823 -0.042 0.000 0.938 17 V HN 1.070 nan 8.190 nan 0.000 0.482 18 T N 1.801 116.184 114.554 -0.285 0.000 2.944 18 T HA 0.500 4.850 4.350 -0.000 0.000 0.284 18 T C 0.736 175.219 174.700 -0.361 0.000 1.010 18 T CA -0.532 61.342 62.100 -0.376 0.000 1.025 18 T CB 1.030 69.774 68.868 -0.207 0.000 1.079 18 T HN 0.245 nan 8.240 nan 0.000 0.516 19 F N 1.237 121.030 119.950 -0.262 0.000 2.234 19 F HA -0.034 4.492 4.527 -0.001 0.000 0.299 19 F C 2.242 177.965 175.800 -0.129 0.000 1.087 19 F CA 1.158 59.044 58.000 -0.190 0.000 1.340 19 F CB -0.248 38.651 39.000 -0.169 0.000 1.031 19 F HN 0.687 nan 8.300 nan 0.000 0.500 20 D N -0.293 120.128 120.400 0.035 0.000 2.350 20 D HA -0.165 4.475 4.640 -0.000 0.000 0.216 20 D C 1.209 177.443 176.300 -0.110 0.000 0.968 20 D CA 0.948 54.936 54.000 -0.020 0.000 0.894 20 D CB -0.794 39.988 40.800 -0.030 0.000 0.909 20 D HN 0.367 nan 8.370 nan 0.000 0.520 21 E N -0.216 119.856 120.200 -0.212 0.000 2.474 21 E HA 0.037 4.386 4.350 -0.000 0.000 0.194 21 E C 0.207 176.759 176.600 -0.080 0.000 1.041 21 E CA 0.369 56.494 56.400 -0.458 0.000 0.874 21 E CB 0.342 29.796 29.700 -0.410 0.000 0.914 21 E HN 0.390 nan 8.360 nan 0.000 0.498 22 T N 0.090 114.649 114.554 0.009 0.000 2.829 22 T HA 0.278 4.627 4.350 -0.000 0.000 0.282 22 T C -0.001 174.765 174.700 0.111 0.000 0.990 22 T CA -1.060 61.092 62.100 0.087 0.000 1.028 22 T CB 1.327 70.244 68.868 0.081 0.000 0.951 22 T HN 0.032 nan 8.240 nan 0.000 0.460 23 N N 2.802 121.584 118.700 0.136 0.000 2.538 23 N HA 0.239 4.979 4.740 -0.000 0.000 0.292 23 N C 1.278 176.842 175.510 0.090 0.000 1.262 23 N CA -0.948 52.166 53.050 0.107 0.000 0.976 23 N CB 0.914 39.499 38.487 0.165 0.000 1.161 23 N HN 0.552 nan 8.380 nan 0.000 0.598 24 L N -1.453 119.809 121.223 0.065 0.000 2.265 24 L HA -0.041 4.299 4.340 -0.000 0.000 0.215 24 L C 1.853 178.758 176.870 0.060 0.000 1.117 24 L CA 0.897 55.769 54.840 0.053 0.000 0.782 24 L CB -0.807 41.271 42.059 0.033 0.000 0.914 24 L HN 0.367 nan 8.230 nan 0.000 0.441 25 V N 0.777 120.732 119.914 0.070 0.000 2.626 25 V HA 0.100 4.220 4.120 -0.000 0.000 0.252 25 V C 2.094 178.232 176.094 0.072 0.000 1.067 25 V CA 1.422 63.761 62.300 0.064 0.000 1.081 25 V CB -1.194 30.666 31.823 0.061 0.000 0.686 25 V HN 0.816 nan 8.190 nan 0.000 0.468 26 G N 0.077 108.930 108.800 0.089 0.000 2.201 26 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.212 26 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.212 26 G C -0.104 174.856 174.900 0.100 0.000 0.994 26 G CA 0.108 45.269 45.100 0.101 0.000 0.644 26 G HN 0.598 nan 8.290 nan 0.000 0.508 27 N N -0.736 118.023 118.700 0.098 0.000 2.483 27 N HA 0.601 5.341 4.740 -0.000 0.000 0.285 27 N C 0.014 175.599 175.510 0.126 0.000 1.210 27 N CA -0.687 52.425 53.050 0.104 0.000 0.931 27 N CB 1.939 40.480 38.487 0.090 0.000 1.220 27 N HN 0.055 nan 8.380 nan 0.000 0.542 28 V N 1.637 121.642 119.914 0.151 0.000 2.529 28 V HA -0.067 4.053 4.120 -0.000 0.000 0.292 28 V C -0.192 176.021 176.094 0.198 0.000 1.028 28 V CA 0.028 62.431 62.300 0.171 0.000 1.074 28 V CB -0.630 31.284 31.823 0.153 0.000 0.958 28 V HN 0.522 nan 8.190 nan 0.000 0.481 29 Y N 5.759 126.134 120.300 0.126 0.000 2.610 29 Y HA 0.024 4.574 4.550 -0.000 0.000 0.332 29 Y C 1.249 177.103 175.900 -0.076 0.000 1.201 29 Y CA -0.058 58.066 58.100 0.040 0.000 1.465 29 Y CB 0.493 38.961 38.460 0.014 0.000 1.283 29 Y HN 0.705 nan 8.280 nan 0.000 0.563 30 F N 3.612 123.069 119.950 -0.821 0.000 2.120 30 F HA -0.237 4.290 4.527 0.001 0.000 0.300 30 F C 1.853 177.434 175.800 -0.365 0.000 1.095 30 F CA 1.448 58.972 58.000 -0.794 0.000 1.249 30 F CB -1.171 37.118 39.000 -1.184 0.000 0.995 30 F HN 0.432 nan 8.300 nan 0.000 0.480 31 A N 0.227 122.288 122.820 -1.266 0.000 2.019 31 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 31 A C 2.001 179.314 177.584 -0.451 0.000 1.164 31 A CA 1.501 53.036 52.037 -0.836 0.000 0.644 31 A CB -1.308 17.228 19.000 -0.774 0.000 0.805 31 A HN 0.679 nan 8.150 nan 0.000 0.449 32 H N -1.760 117.127 119.070 -0.305 0.000 2.422 32 H HA -0.171 4.385 4.556 0.000 0.000 0.298 32 H C 1.720 176.343 175.328 -1.175 0.000 1.098 32 H CA 1.782 57.487 56.048 -0.573 0.000 1.315 32 H CB -0.410 28.974 29.762 -0.631 0.000 1.382 32 H HN 0.738 nan 8.280 nan 0.000 0.523 33 Y N 0.165 119.892 120.300 -0.955 0.000 2.333 33 Y HA -0.172 4.379 4.550 0.001 0.000 0.290 33 Y C 2.465 178.091 175.900 -0.458 0.000 1.144 33 Y CA 0.216 57.761 58.100 -0.925 0.000 1.228 33 Y CB 0.012 38.107 38.460 -0.607 0.000 0.985 33 Y HN 0.099 nan 8.280 nan 0.000 0.542 34 L N -0.887 120.205 121.223 -0.218 0.000 2.072 34 L HA -0.204 4.136 4.340 -0.000 0.000 0.205 34 L C 2.313 179.025 176.870 -0.264 0.000 1.079 34 L CA 1.730 56.447 54.840 -0.204 0.000 0.752 34 L CB -1.612 40.324 42.059 -0.205 0.000 0.906 34 L HN 0.387 nan 8.230 nan 0.000 0.436 35 H N -1.152 117.734 119.070 -0.307 0.000 2.321 35 H HA -0.259 4.297 4.556 -0.000 0.000 0.295 35 H C 2.117 177.091 175.328 -0.591 0.000 1.102 35 H CA 2.109 57.953 56.048 -0.342 0.000 1.266 35 H CB -0.154 29.478 29.762 -0.216 0.000 1.363 35 H HN 0.391 nan 8.280 nan 0.000 0.492 36 W N 1.591 122.636 121.300 -0.425 0.000 2.374 36 W HA -0.081 4.580 4.660 0.001 0.000 0.288 36 W C 2.404 178.762 176.519 -0.268 0.000 1.218 36 W CA 0.256 57.373 57.345 -0.379 0.000 1.245 36 W CB -0.920 28.485 29.460 -0.093 0.000 1.126 36 W HN 0.333 nan 8.180 nan 0.000 0.545 37 Q N -0.416 119.289 119.800 -0.158 0.000 2.084 37 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 37 Q C 2.557 178.425 176.000 -0.219 0.000 0.978 37 Q CA 1.705 57.175 55.803 -0.555 0.000 0.844 37 Q CB -0.832 27.479 28.738 -0.711 0.000 0.898 37 Q HN 0.325 nan 8.270 nan 0.000 0.426 38 G N 0.540 109.257 108.800 -0.137 0.000 2.421 38 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.216 38 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.216 38 G C 0.982 175.955 174.900 0.122 0.000 1.171 38 G CA 0.982 46.084 45.100 0.003 0.000 0.775 38 G HN 0.337 nan 8.290 nan 0.000 0.543 39 H N -0.262 118.827 119.070 0.031 0.000 2.353 39 H HA -0.057 4.500 4.556 0.002 0.000 0.300 39 H C 2.715 177.862 175.328 -0.302 0.000 1.090 39 H CA 0.696 56.694 56.048 -0.083 0.000 1.327 39 H CB -1.174 28.573 29.762 -0.025 0.000 1.383 39 H HN 0.373 nan 8.280 nan 0.000 0.508 40 C N 2.222 121.445 119.300 -0.128 0.000 2.432 40 C HA -0.134 4.326 4.460 -0.000 0.000 0.277 40 C C 3.010 178.149 174.990 0.249 0.000 1.249 40 C CA 1.332 60.397 59.018 0.077 0.000 1.725 40 C CB -0.681 27.257 27.740 0.330 0.000 2.028 40 C HN 0.720 nan 8.230 nan 0.000 0.477 41 R N 0.904 121.525 120.500 0.202 0.000 2.075 41 R HA -0.072 4.268 4.340 -0.000 0.000 0.232 41 R C 1.905 178.307 176.300 0.169 0.000 1.126 41 R CA 1.945 58.141 56.100 0.160 0.000 0.963 41 R CB -0.758 29.628 30.300 0.144 0.000 0.858 41 R HN 0.590 nan 8.270 nan 0.000 0.435 42 E N 0.514 120.807 120.200 0.155 0.000 2.031 42 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 42 E C 2.099 178.808 176.600 0.182 0.000 0.994 42 E CA 1.516 58.005 56.400 0.147 0.000 0.800 42 E CB -0.368 29.414 29.700 0.136 0.000 0.752 42 E HN 0.537 nan 8.360 nan 0.000 0.447 43 H N -0.417 118.711 119.070 0.098 0.000 2.352 43 H HA -0.186 4.369 4.556 -0.001 0.000 0.299 43 H C 2.121 177.544 175.328 0.158 0.000 1.097 43 H CA 1.326 57.476 56.048 0.170 0.000 1.311 43 H CB -0.062 29.863 29.762 0.273 0.000 1.377 43 H HN 0.162 nan 8.280 nan 0.000 0.504 44 F N 1.366 121.194 119.950 -0.203 0.000 2.091 44 F HA -0.262 4.266 4.527 0.002 0.000 0.299 44 F C 2.285 177.908 175.800 -0.296 0.000 1.103 44 F CA 1.518 59.105 58.000 -0.689 0.000 1.228 44 F CB -0.554 37.929 39.000 -0.861 0.000 0.984 44 F HN 0.076 nan 8.300 nan 0.000 0.477 45 L N -0.082 121.096 121.223 -0.076 0.000 2.042 45 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 45 L C 2.805 179.591 176.870 -0.141 0.000 1.076 45 L CA 1.246 56.026 54.840 -0.100 0.000 0.749 45 L CB -1.195 40.884 42.059 0.033 0.000 0.893 45 L HN 0.271 nan 8.230 nan 0.000 0.432 46 A N -0.226 122.549 122.820 -0.075 0.000 1.908 46 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 46 A C 1.916 179.406 177.584 -0.156 0.000 1.181 46 A CA 2.216 54.222 52.037 -0.051 0.000 0.627 46 A CB -0.465 18.579 19.000 0.072 0.000 0.818 46 A HN 0.374 nan 8.150 nan 0.000 0.445 47 D N -1.861 118.346 120.400 -0.323 0.000 2.162 47 D HA -0.006 4.634 4.640 -0.000 0.000 0.205 47 D C 1.423 177.295 176.300 -0.714 0.000 0.964 47 D CA 1.173 54.848 54.000 -0.541 0.000 0.847 47 D CB -0.166 40.196 40.800 -0.731 0.000 0.988 47 D HN 0.621 nan 8.370 nan 0.000 0.480 48 H N -1.378 117.411 119.070 -0.469 0.000 3.241 48 H HA 0.566 5.124 4.556 0.003 0.000 0.260 48 H C -0.023 175.091 175.328 -0.356 0.000 1.084 48 H CA 0.245 56.004 56.048 -0.482 0.000 1.203 48 H CB 1.302 30.571 29.762 -0.822 0.000 1.524 48 H HN -0.001 nan 8.280 nan 0.000 0.521 49 A N 1.677 124.361 122.820 -0.226 0.000 3.410 49 A HA 0.367 4.687 4.320 -0.000 0.000 0.276 49 A C -2.203 175.341 177.584 -0.067 0.000 0.995 49 A CA -0.929 51.048 52.037 -0.100 0.000 0.934 49 A CB 0.431 19.402 19.000 -0.048 0.000 1.191 49 A HN -0.075 nan 8.150 nan 0.000 0.511 50 P HA -0.003 nan 4.420 nan 0.000 0.233 50 P C 1.654 178.943 177.300 -0.017 0.000 1.167 50 P CA 1.552 64.626 63.100 -0.043 0.000 0.770 50 P CB 0.283 31.955 31.700 -0.047 0.000 0.837 51 G N 0.104 108.897 108.800 -0.012 0.000 2.403 51 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.216 51 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.216 51 G C 1.504 176.409 174.900 0.008 0.000 1.154 51 G CA 0.490 45.590 45.100 0.000 0.000 0.784 51 G HN 0.150 nan 8.290 nan 0.000 0.538 52 V N 1.265 121.186 119.914 0.011 0.000 2.358 52 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 52 V C 2.670 178.779 176.094 0.024 0.000 1.047 52 V CA 2.058 64.372 62.300 0.023 0.000 1.035 52 V CB -0.532 31.312 31.823 0.034 0.000 0.658 52 V HN 0.490 nan 8.190 nan 0.000 0.452 53 M N 0.643 120.253 119.600 0.017 0.000 2.073 53 M HA -0.249 4.231 4.480 -0.000 0.000 0.258 53 M C 2.159 178.470 176.300 0.019 0.000 1.070 53 M CA 2.647 57.959 55.300 0.019 0.000 1.103 53 M CB -0.329 32.276 32.600 0.008 0.000 1.321 53 M HN 0.336 nan 8.290 nan 0.000 0.405 54 A N 0.169 122.997 122.820 0.013 0.000 1.873 54 A HA 0.002 4.322 4.320 -0.000 0.000 0.215 54 A C 2.308 179.902 177.584 0.016 0.000 1.186 54 A CA 1.831 53.876 52.037 0.013 0.000 0.616 54 A CB -1.286 17.719 19.000 0.009 0.000 0.823 54 A HN 0.704 nan 8.150 nan 0.000 0.442 55 A N -1.084 121.747 122.820 0.017 0.000 2.131 55 A HA 0.007 4.327 4.320 -0.000 0.000 0.220 55 A C 1.893 179.491 177.584 0.023 0.000 1.158 55 A CA 1.479 53.528 52.037 0.020 0.000 0.665 55 A CB -0.410 18.603 19.000 0.021 0.000 0.795 55 A HN 0.389 nan 8.150 nan 0.000 0.460 56 L N -0.953 120.285 121.223 0.025 0.000 2.179 56 L HA 0.053 4.393 4.340 -0.000 0.000 0.208 56 L C 2.765 179.650 176.870 0.025 0.000 1.096 56 L CA 1.550 56.407 54.840 0.028 0.000 0.779 56 L CB -1.090 40.989 42.059 0.033 0.000 0.922 56 L HN 0.388 nan 8.230 nan 0.000 0.443 57 A N -1.450 121.384 122.820 0.022 0.000 2.178 57 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 57 A C 0.566 178.160 177.584 0.017 0.000 1.157 57 A CA 1.268 53.317 52.037 0.019 0.000 0.689 57 A CB -0.513 18.497 19.000 0.017 0.000 0.787 57 A HN 0.430 nan 8.150 nan 0.000 0.465 58 D N -2.979 117.432 120.400 0.018 0.000 2.429 58 D HA 0.447 5.087 4.640 -0.000 0.000 0.255 58 D C 0.663 176.974 176.300 0.018 0.000 1.257 58 D CA 0.719 54.728 54.000 0.016 0.000 0.890 58 D CB 0.031 40.840 40.800 0.014 0.000 1.267 58 D HN 0.302 nan 8.370 nan 0.000 0.521 59 G N 2.308 111.119 108.800 0.019 0.000 2.956 59 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.210 59 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.210 59 G C 0.106 175.021 174.900 0.024 0.000 1.316 59 G CA -0.151 44.960 45.100 0.020 0.000 0.819 59 G HN 0.529 nan 8.290 nan 0.000 0.544 60 L N 2.430 123.669 121.223 0.026 0.000 2.499 60 L HA 0.601 4.941 4.340 -0.000 0.000 0.273 60 L C 0.671 177.561 176.870 0.034 0.000 1.195 60 L CA 1.034 55.893 54.840 0.032 0.000 0.882 60 L CB 0.844 42.923 42.059 0.033 0.000 1.133 60 L HN 1.134 nan 8.230 nan 0.000 0.483 61 A N 6.311 129.154 122.820 0.038 0.000 2.343 61 A HA 0.641 4.961 4.320 -0.000 0.000 0.316 61 A C -0.960 176.652 177.584 0.046 0.000 1.104 61 A CA -0.637 51.423 52.037 0.039 0.000 0.768 61 A CB 0.856 19.878 19.000 0.036 0.000 1.213 61 A HN 0.666 nan 8.150 nan 0.000 0.456 62 L N 3.749 125.000 121.223 0.046 0.000 2.314 62 L HA 0.290 4.630 4.340 -0.000 0.000 0.275 62 L C -0.542 176.353 176.870 0.042 0.000 1.068 62 L CA -0.625 54.243 54.840 0.047 0.000 0.894 62 L CB 0.740 42.828 42.059 0.050 0.000 1.275 62 L HN 0.458 nan 8.230 nan 0.000 0.432 63 V N 1.691 121.630 119.914 0.043 0.000 2.686 63 V HA 0.147 4.267 4.120 -0.000 0.000 0.295 63 V C 0.780 176.893 176.094 0.030 0.000 1.055 63 V CA -0.248 62.074 62.300 0.037 0.000 1.050 63 V CB 1.335 33.185 31.823 0.044 0.000 0.984 63 V HN 0.627 nan 8.190 nan 0.000 0.482 64 T N 4.262 118.830 114.554 0.024 0.000 2.749 64 T HA 0.287 4.637 4.350 -0.000 0.000 0.295 64 T C 0.984 175.695 174.700 0.018 0.000 0.936 64 T CA -0.367 61.745 62.100 0.020 0.000 1.060 64 T CB 1.549 70.424 68.868 0.013 0.000 0.904 64 T HN 0.404 nan 8.240 nan 0.000 0.500 65 V N 2.614 122.538 119.914 0.017 0.000 2.426 65 V HA 0.124 4.244 4.120 -0.000 0.000 0.242 65 V C 0.636 176.741 176.094 0.019 0.000 1.036 65 V CA 1.017 63.327 62.300 0.017 0.000 1.044 65 V CB -0.296 31.532 31.823 0.007 0.000 0.688 65 V HN 1.044 nan 8.190 nan 0.000 0.462 66 D N -1.745 118.669 120.400 0.023 0.000 2.639 66 D HA 0.530 5.170 4.640 -0.000 0.000 0.271 66 D C -0.962 175.366 176.300 0.047 0.000 1.254 66 D CA -0.337 53.683 54.000 0.032 0.000 0.810 66 D CB 1.742 42.563 40.800 0.034 0.000 1.351 66 D HN 0.324 nan 8.370 nan 0.000 0.427 67 C N -1.100 118.234 119.300 0.058 0.000 3.082 67 C HA 0.909 5.369 4.460 -0.000 0.000 0.324 67 C C -1.278 173.781 174.990 0.114 0.000 1.210 67 C CA -0.513 58.551 59.018 0.076 0.000 1.366 67 C CB 1.278 29.033 27.740 0.025 0.000 1.756 67 C HN 0.887 nan 8.230 nan 0.000 0.485 68 H N 0.813 119.888 119.070 0.008 0.000 2.961 68 H HA 0.797 5.353 4.556 -0.000 0.000 0.371 68 H C -1.172 174.119 175.328 -0.061 0.000 1.190 68 H CA 0.527 56.559 56.048 -0.027 0.000 1.138 68 H CB 2.201 31.951 29.762 -0.020 0.000 1.816 68 H HN 1.347 nan 8.280 nan 0.000 0.551 69 A N 3.534 126.029 122.820 -0.543 0.000 2.520 69 A HA 0.451 4.771 4.320 -0.000 0.000 0.298 69 A C -1.564 175.463 177.584 -0.929 0.000 1.051 69 A CA -0.787 50.886 52.037 -0.606 0.000 0.690 69 A CB 1.741 20.305 19.000 -0.727 0.000 1.281 69 A HN 0.687 nan 8.150 nan 0.000 0.402 70 D N 0.959 120.832 120.400 -0.878 0.000 2.646 70 D HA 0.552 5.192 4.640 -0.000 0.000 0.245 70 D C -1.599 173.943 176.300 -1.263 0.000 1.099 70 D CA 0.201 53.675 54.000 -0.876 0.000 0.849 70 D CB 1.800 42.312 40.800 -0.479 0.000 1.448 70 D HN 0.317 nan 8.370 nan 0.000 0.489 71 F N 1.677 121.185 119.950 -0.738 0.000 2.403 71 F HA 0.261 4.788 4.527 -0.001 0.000 0.355 71 F C 0.462 175.924 175.800 -0.564 0.000 1.119 71 F CA -0.702 56.901 58.000 -0.662 0.000 1.007 71 F CB 0.778 39.453 39.000 -0.542 0.000 1.194 71 F HN 0.342 nan 8.300 nan 0.000 0.443 72 Y N 1.536 121.865 120.300 0.049 0.000 2.464 72 Y HA 0.562 5.112 4.550 -0.000 0.000 0.288 72 Y C 1.053 176.991 175.900 0.064 0.000 1.133 72 Y CA -0.133 57.997 58.100 0.051 0.000 1.223 72 Y CB 0.091 38.580 38.460 0.050 0.000 1.187 72 Y HN 0.499 nan 8.280 nan 0.000 0.539 73 A N 0.642 123.597 122.820 0.223 0.000 2.475 73 A HA 0.545 4.864 4.320 -0.000 0.000 0.301 73 A C -0.949 176.734 177.584 0.165 0.000 1.059 73 A CA -0.954 51.189 52.037 0.176 0.000 0.710 73 A CB 0.803 19.915 19.000 0.187 0.000 1.288 73 A HN 0.262 nan 8.150 nan 0.000 0.408 74 E N 1.551 121.831 120.200 0.134 0.000 2.316 74 E HA 0.469 4.819 4.350 -0.000 0.000 0.275 74 E C 0.543 177.250 176.600 0.179 0.000 1.029 74 E CA -0.223 56.260 56.400 0.138 0.000 0.871 74 E CB 0.882 30.638 29.700 0.094 0.000 1.022 74 E HN 0.678 nan 8.360 nan 0.000 0.418 75 G N 2.037 110.980 108.800 0.238 0.000 2.580 75 G HA2 0.435 4.395 3.960 -0.000 0.000 0.278 75 G HA3 0.435 4.395 3.960 -0.000 0.000 0.278 75 G C -0.640 174.351 174.900 0.150 0.000 1.212 75 G CA -0.589 44.647 45.100 0.225 0.000 0.939 75 G HN 0.464 nan 8.290 nan 0.000 0.513 76 S N -1.574 114.192 115.700 0.110 0.000 2.579 76 S HA 0.642 5.112 4.470 -0.000 0.000 0.272 76 S C 0.071 174.656 174.600 -0.026 0.000 1.141 76 S CA -0.102 58.132 58.200 0.058 0.000 0.843 76 S CB 1.690 64.934 63.200 0.073 0.000 1.122 76 S HN 1.229 nan 8.310 nan 0.000 0.468 77 A N 0.691 123.421 122.820 -0.151 0.000 2.567 77 A HA 0.508 4.828 4.320 -0.000 0.000 0.240 77 A C 0.157 177.576 177.584 -0.275 0.000 1.053 77 A CA 0.657 52.406 52.037 -0.479 0.000 0.755 77 A CB -1.054 17.310 19.000 -1.059 0.000 0.978 77 A HN 1.218 nan 8.150 nan 0.000 0.507 78 F N -1.060 118.721 119.950 -0.281 0.000 2.397 78 F HA -0.182 4.344 4.527 -0.002 0.000 0.438 78 F C 0.365 176.084 175.800 -0.136 0.000 0.555 78 F CA 0.856 58.734 58.000 -0.203 0.000 1.561 78 F CB -2.018 36.882 39.000 -0.168 0.000 2.188 78 F HN 0.623 nan 8.300 nan 0.000 0.267 79 D N 2.215 122.640 120.400 0.042 0.000 2.488 79 D HA 0.094 4.734 4.640 -0.000 0.000 0.238 79 D C 0.525 176.807 176.300 -0.031 0.000 1.138 79 D CA 0.457 54.473 54.000 0.026 0.000 0.873 79 D CB 0.466 41.299 40.800 0.054 0.000 1.183 79 D HN 0.384 nan 8.370 nan 0.000 0.458 80 E N 1.738 121.923 120.200 -0.025 0.000 2.046 80 E HA 0.288 4.638 4.350 -0.000 0.000 0.279 80 E C -1.122 175.456 176.600 -0.038 0.000 0.989 80 E CA -0.613 55.748 56.400 -0.066 0.000 0.798 80 E CB 0.664 30.333 29.700 -0.051 0.000 1.086 80 E HN 0.087 nan 8.360 nan 0.000 0.399 81 V N 4.600 124.471 119.914 -0.072 0.000 2.481 81 V HA 0.209 4.329 4.120 -0.000 0.000 0.286 81 V C 0.013 176.096 176.094 -0.019 0.000 1.042 81 V CA -0.579 61.718 62.300 -0.005 0.000 0.928 81 V CB 1.603 33.414 31.823 -0.019 0.000 0.986 81 V HN 0.673 nan 8.190 nan 0.000 0.462 82 E N 2.864 123.092 120.200 0.048 0.000 2.134 82 E HA 0.379 4.729 4.350 -0.000 0.000 0.278 82 E C -1.131 175.524 176.600 0.092 0.000 0.959 82 E CA -0.508 55.913 56.400 0.036 0.000 0.783 82 E CB 2.015 31.733 29.700 0.030 0.000 1.095 82 E HN 0.477 nan 8.360 nan 0.000 0.399 83 V N 4.968 124.942 119.914 0.100 0.000 2.304 83 V HA 0.211 4.331 4.120 -0.000 0.000 0.262 83 V C 0.167 176.338 176.094 0.128 0.000 1.061 83 V CA -0.444 61.924 62.300 0.114 0.000 0.872 83 V CB -0.124 31.846 31.823 0.246 0.000 1.077 83 V HN 0.514 nan 8.190 nan 0.000 0.480 84 R N 4.755 125.290 120.500 0.059 0.000 2.229 84 R HA 0.603 4.943 4.340 -0.000 0.000 0.328 84 R C -0.343 175.956 176.300 -0.001 0.000 1.009 84 R CA -0.288 55.831 56.100 0.032 0.000 0.864 84 R CB 1.513 31.825 30.300 0.021 0.000 1.085 84 R HN 0.643 nan 8.270 nan 0.000 0.453 85 M N 4.091 123.665 119.600 -0.043 0.000 2.364 85 M HA 0.441 4.921 4.480 -0.000 0.000 0.334 85 M C -1.427 174.708 176.300 -0.274 0.000 1.107 85 M CA -0.517 54.613 55.300 -0.283 0.000 0.988 85 M CB 1.559 33.995 32.600 -0.275 0.000 1.673 85 M HN 0.559 nan 8.290 nan 0.000 0.441 86 M N 3.720 123.119 119.600 -0.335 0.000 2.644 86 M HA 0.468 4.948 4.480 -0.000 0.000 0.304 86 M C -1.377 174.777 176.300 -0.244 0.000 1.215 86 M CA -0.823 54.359 55.300 -0.195 0.000 0.871 86 M CB 2.373 34.908 32.600 -0.108 0.000 1.740 86 M HN 0.671 nan 8.290 nan 0.000 0.464 87 L N 2.057 123.195 121.223 -0.142 0.000 2.260 87 L HA 0.316 4.656 4.340 -0.000 0.000 0.289 87 L C -0.016 176.795 176.870 -0.098 0.000 1.057 87 L CA 0.401 55.161 54.840 -0.134 0.000 0.811 87 L CB 0.291 42.301 42.059 -0.081 0.000 1.184 87 L HN 0.654 nan 8.230 nan 0.000 0.429 88 D N 3.667 124.002 120.400 -0.107 0.000 2.146 88 D HA 0.071 4.711 4.640 -0.000 0.000 0.209 88 D C 0.362 176.628 176.300 -0.058 0.000 0.973 88 D CA 1.013 54.968 54.000 -0.076 0.000 0.860 88 D CB 0.208 40.963 40.800 -0.076 0.000 1.015 88 D HN 0.457 nan 8.370 nan 0.000 0.465 89 R N -0.192 120.272 120.500 -0.060 0.000 2.604 89 R HA 0.519 4.859 4.340 -0.000 0.000 0.281 89 R C -1.761 174.510 176.300 -0.049 0.000 1.020 89 R CA -0.560 55.511 56.100 -0.048 0.000 0.899 89 R CB 1.573 31.846 30.300 -0.044 0.000 1.205 89 R HN -0.018 nan 8.270 nan 0.000 0.450 90 L N 3.383 124.584 121.223 -0.036 0.000 2.345 90 L HA 0.376 4.716 4.340 -0.000 0.000 0.274 90 L C -1.324 175.533 176.870 -0.023 0.000 0.999 90 L CA -0.214 54.608 54.840 -0.031 0.000 0.849 90 L CB 1.500 43.548 42.059 -0.018 0.000 1.220 90 L HN 0.636 nan 8.230 nan 0.000 0.422 91 D N 3.696 124.077 120.400 -0.032 0.000 2.441 91 D HA 0.518 5.158 4.640 -0.000 0.000 0.287 91 D C 0.771 177.072 176.300 0.002 0.000 1.198 91 D CA 0.718 54.707 54.000 -0.018 0.000 0.894 91 D CB 0.794 41.576 40.800 -0.029 0.000 1.070 91 D HN 0.675 nan 8.370 nan 0.000 0.499 92 G N 3.418 112.238 108.800 0.033 0.000 4.026 92 G HA2 -0.441 3.519 3.960 -0.000 0.000 0.309 92 G HA3 -0.441 3.519 3.960 -0.000 0.000 0.309 92 G C 0.907 175.876 174.900 0.116 0.000 1.411 92 G CA 0.761 45.911 45.100 0.084 0.000 1.037 92 G HN 0.745 nan 8.290 nan 0.000 0.687 93 H N 0.686 119.763 119.070 0.011 0.000 2.622 93 H HA 0.669 5.225 4.556 -0.000 0.000 0.269 93 H C 1.324 176.660 175.328 0.014 0.000 0.977 93 H CA 0.278 56.334 56.048 0.014 0.000 1.179 93 H CB 0.258 30.029 29.762 0.015 0.000 1.458 93 H HN 0.548 nan 8.280 nan 0.000 0.531 94 R N 0.762 121.043 120.500 -0.364 0.000 2.604 94 R HA 0.591 4.931 4.340 -0.000 0.000 0.287 94 R C -1.121 175.095 176.300 -0.141 0.000 0.970 94 R CA -0.776 55.129 56.100 -0.325 0.000 0.946 94 R CB 1.889 31.974 30.300 -0.357 0.000 1.127 94 R HN 0.176 nan 8.270 nan 0.000 0.473 95 I N 1.304 121.811 120.570 -0.105 0.000 2.499 95 I HA 0.433 4.603 4.170 -0.000 0.000 0.288 95 I C -0.672 175.405 176.117 -0.067 0.000 1.048 95 I CA -0.637 60.620 61.300 -0.072 0.000 1.062 95 I CB 2.279 40.247 38.000 -0.054 0.000 1.238 95 I HN 0.591 nan 8.210 nan 0.000 0.426 96 A N 7.615 130.392 122.820 -0.071 0.000 2.287 96 A HA 0.920 5.240 4.320 -0.000 0.000 0.317 96 A C -0.601 176.919 177.584 -0.106 0.000 1.220 96 A CA -0.469 51.529 52.037 -0.065 0.000 0.835 96 A CB 0.752 19.719 19.000 -0.056 0.000 1.180 96 A HN 0.711 nan 8.150 nan 0.000 0.500 97 M N 2.019 121.546 119.600 -0.122 0.000 2.528 97 M HA 0.517 4.997 4.480 -0.000 0.000 0.321 97 M C 0.255 176.362 176.300 -0.322 0.000 1.153 97 M CA -0.319 54.804 55.300 -0.294 0.000 0.951 97 M CB 2.506 34.854 32.600 -0.420 0.000 1.705 97 M HN 0.740 nan 8.290 nan 0.000 0.451 98 S N 0.706 116.136 115.700 -0.450 0.000 2.607 98 S HA 0.895 5.365 4.470 -0.000 0.000 0.303 98 S C -1.088 173.143 174.600 -0.615 0.000 1.086 98 S CA -0.783 57.220 58.200 -0.328 0.000 0.995 98 S CB 1.236 64.361 63.200 -0.125 0.000 1.084 98 S HN 0.478 nan 8.310 nan 0.000 0.507 99 F N -0.107 119.818 119.950 -0.042 0.000 2.578 99 F HA 0.521 5.048 4.527 -0.001 0.000 0.311 99 F C -0.660 175.058 175.800 -0.137 0.000 1.094 99 F CA -0.717 57.194 58.000 -0.149 0.000 0.923 99 F CB 2.151 40.985 39.000 -0.278 0.000 1.230 99 F HN 0.454 nan 8.300 nan 0.000 0.450 100 D N 1.542 121.941 120.400 -0.001 0.000 2.502 100 D HA 0.282 4.922 4.640 -0.000 0.000 0.249 100 D C -1.317 174.986 176.300 0.005 0.000 1.092 100 D CA -0.344 53.696 54.000 0.067 0.000 0.839 100 D CB 1.297 42.147 40.800 0.083 0.000 1.264 100 D HN 0.311 nan 8.370 nan 0.000 0.511 101 Y N 1.095 121.574 120.300 0.298 0.000 2.504 101 Y HA 0.418 4.968 4.550 -0.001 0.000 0.339 101 Y C 0.049 176.113 175.900 0.273 0.000 0.974 101 Y CA -0.874 57.428 58.100 0.338 0.000 1.232 101 Y CB 0.914 39.676 38.460 0.503 0.000 1.108 101 Y HN -0.003 nan 8.280 nan 0.000 0.509 102 V N 4.078 124.172 119.914 0.300 0.000 2.417 102 V HA 0.401 4.521 4.120 -0.000 0.000 0.291 102 V C 0.014 176.217 176.094 0.181 0.000 1.024 102 V CA -1.296 61.133 62.300 0.215 0.000 0.861 102 V CB 1.564 33.471 31.823 0.139 0.000 0.985 102 V HN 0.675 nan 8.190 nan 0.000 0.436 103 R N 3.243 123.848 120.500 0.175 0.000 2.316 103 R HA 0.307 4.647 4.340 -0.000 0.000 0.314 103 R C 0.690 177.041 176.300 0.085 0.000 1.069 103 R CA 0.066 56.242 56.100 0.127 0.000 0.959 103 R CB 1.184 31.565 30.300 0.134 0.000 0.987 103 R HN 0.761 nan 8.270 nan 0.000 0.446 104 V N 1.239 121.186 119.914 0.055 0.000 3.621 104 V HA 0.487 4.607 4.120 -0.000 0.000 0.263 104 V C 0.291 176.400 176.094 0.024 0.000 1.272 104 V CA 0.640 62.961 62.300 0.036 0.000 1.080 104 V CB 0.237 32.074 31.823 0.023 0.000 0.816 104 V HN 0.677 nan 8.190 nan 0.000 0.451 105 A N 1.119 123.952 122.820 0.022 0.000 2.566 105 A HA 0.841 5.161 4.320 -0.000 0.000 0.297 105 A C -3.289 174.309 177.584 0.024 0.000 1.059 105 A CA -1.347 50.699 52.037 0.015 0.000 0.691 105 A CB 1.456 20.455 19.000 -0.002 0.000 1.282 105 A HN 0.130 nan 8.150 nan 0.000 0.401 106 P HA 0.538 nan 4.420 nan 0.000 0.276 106 P C 0.753 178.071 177.300 0.030 0.000 1.252 106 P CA 1.360 64.472 63.100 0.021 0.000 0.802 106 P CB 1.119 32.829 31.700 0.017 0.000 1.035 107 G N 0.940 109.754 108.800 0.024 0.000 2.645 107 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.239 107 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.239 107 G C -2.581 172.337 174.900 0.031 0.000 1.331 107 G CA -0.442 44.675 45.100 0.028 0.000 0.890 107 G HN 0.687 nan 8.290 nan 0.000 0.572 108 P HA 0.418 nan 4.420 nan 0.000 0.274 108 P C -2.626 174.701 177.300 0.044 0.000 1.231 108 P CA -1.084 62.036 63.100 0.034 0.000 0.790 108 P CB 0.005 31.725 31.700 0.033 0.000 0.951 109 P HA 0.131 nan 4.420 nan 0.000 0.263 109 P C -0.601 176.738 177.300 0.065 0.000 1.195 109 P CA 0.670 63.803 63.100 0.055 0.000 0.762 109 P CB 0.062 31.790 31.700 0.046 0.000 0.799 110 T N 3.976 118.583 114.554 0.089 0.000 2.879 110 T HA 0.300 4.650 4.350 -0.000 0.000 0.290 110 T C -0.427 174.360 174.700 0.145 0.000 0.993 110 T CA -0.530 61.633 62.100 0.105 0.000 0.975 110 T CB 0.783 69.716 68.868 0.108 0.000 0.981 110 T HN 0.137 nan 8.240 nan 0.000 0.439 111 L N 4.958 126.264 121.223 0.137 0.000 2.485 111 L HA 0.301 4.641 4.340 -0.000 0.000 0.279 111 L C 0.809 177.848 176.870 0.281 0.000 1.124 111 L CA 0.288 55.243 54.840 0.192 0.000 0.888 111 L CB -0.300 41.822 42.059 0.106 0.000 1.217 111 L HN 0.733 nan 8.230 nan 0.000 0.464 112 L N 4.760 126.193 121.223 0.351 0.000 2.102 112 L HA 0.318 4.658 4.340 -0.000 0.000 0.202 112 L C 0.949 178.021 176.870 0.336 0.000 1.076 112 L CA 0.778 55.836 54.840 0.364 0.000 0.761 112 L CB -0.389 41.941 42.059 0.453 0.000 0.921 112 L HN 0.775 nan 8.230 nan 0.000 0.444 113 A N -1.163 121.892 122.820 0.392 0.000 2.581 113 A HA 0.691 5.011 4.320 -0.000 0.000 0.290 113 A C -1.550 176.344 177.584 0.517 0.000 1.119 113 A CA -0.537 51.594 52.037 0.156 0.000 0.670 113 A CB 1.587 20.332 19.000 -0.425 0.000 1.280 113 A HN 0.092 nan 8.150 nan 0.000 0.425 114 Q N -0.825 119.178 119.800 0.338 0.000 2.421 114 Q HA 0.630 4.970 4.340 -0.000 0.000 0.280 114 Q C -0.387 175.810 176.000 0.328 0.000 1.085 114 Q CA -0.736 55.327 55.803 0.433 0.000 0.807 114 Q CB 2.742 31.715 28.738 0.392 0.000 1.405 114 Q HN 1.187 nan 8.270 nan 0.000 0.419 115 G N 0.863 109.922 108.800 0.431 0.000 2.672 115 G HA2 0.782 4.742 3.960 -0.000 0.000 0.292 115 G HA3 0.782 4.742 3.960 -0.000 0.000 0.292 115 G C -1.270 173.876 174.900 0.410 0.000 1.375 115 G CA -0.589 44.748 45.100 0.394 0.000 0.890 115 G HN 0.432 nan 8.290 nan 0.000 0.476 116 R N -0.528 120.186 120.500 0.357 0.000 2.855 116 R HA 0.751 5.091 4.340 -0.000 0.000 0.266 116 R C -1.186 175.295 176.300 0.303 0.000 1.034 116 R CA -0.961 55.316 56.100 0.296 0.000 0.944 116 R CB 2.457 32.837 30.300 0.134 0.000 1.219 116 R HN 0.544 nan 8.270 nan 0.000 0.474 117 Q N 0.484 120.431 119.800 0.246 0.000 2.479 117 Q HA 0.308 4.648 4.340 -0.000 0.000 0.276 117 Q C -1.784 174.273 176.000 0.094 0.000 0.989 117 Q CA -0.438 55.478 55.803 0.188 0.000 0.864 117 Q CB 3.068 31.976 28.738 0.283 0.000 1.444 117 Q HN 0.678 nan 8.270 nan 0.000 0.388 118 T N 1.433 116.019 114.554 0.053 0.000 2.824 118 T HA 0.608 4.958 4.350 -0.000 0.000 0.282 118 T C -1.099 173.604 174.700 0.006 0.000 0.993 118 T CA -0.474 61.632 62.100 0.010 0.000 0.967 118 T CB 1.542 70.405 68.868 -0.008 0.000 0.960 118 T HN 0.286 nan 8.240 nan 0.000 0.441 119 V N 2.212 122.117 119.914 -0.015 0.000 2.588 119 V HA 0.778 4.898 4.120 -0.000 0.000 0.304 119 V C -0.246 175.821 176.094 -0.046 0.000 1.042 119 V CA -0.886 61.408 62.300 -0.009 0.000 0.877 119 V CB 1.793 33.624 31.823 0.013 0.000 0.996 119 V HN 1.112 nan 8.190 nan 0.000 0.425 120 A N 3.625 126.430 122.820 -0.024 0.000 2.305 120 A HA 0.554 4.874 4.320 -0.000 0.000 0.322 120 A C -0.167 177.456 177.584 0.065 0.000 1.187 120 A CA -0.309 51.715 52.037 -0.022 0.000 0.825 120 A CB 0.672 19.709 19.000 0.062 0.000 1.164 120 A HN 0.857 nan 8.150 nan 0.000 0.498 121 C N 3.209 122.568 119.300 0.098 0.000 2.442 121 C HA 0.525 4.985 4.460 -0.000 0.000 0.362 121 C C 0.308 175.377 174.990 0.131 0.000 1.242 121 C CA 0.137 59.217 59.018 0.103 0.000 1.741 121 C CB -1.563 26.232 27.740 0.092 0.000 2.378 121 C HN 0.813 nan 8.230 nan 0.000 0.549 122 M N 3.482 123.135 119.600 0.089 0.000 2.535 122 M HA 0.579 5.059 4.480 -0.000 0.000 0.314 122 M C -0.284 176.045 176.300 0.048 0.000 1.153 122 M CA -0.149 55.194 55.300 0.071 0.000 0.924 122 M CB 1.523 34.163 32.600 0.066 0.000 1.710 122 M HN 0.606 nan 8.290 nan 0.000 0.451 123 R N 0.779 121.301 120.500 0.037 0.000 2.725 123 R HA 0.666 5.006 4.340 -0.000 0.000 0.277 123 R C -1.149 175.166 176.300 0.025 0.000 0.987 123 R CA -0.931 55.187 56.100 0.030 0.000 0.901 123 R CB 1.730 32.046 30.300 0.028 0.000 1.207 123 R HN 0.569 nan 8.270 nan 0.000 0.463 124 R N 1.283 121.796 120.500 0.022 0.000 2.537 124 R HA 0.492 4.832 4.340 -0.000 0.000 0.280 124 R C -0.707 175.605 176.300 0.020 0.000 1.058 124 R CA 0.756 56.867 56.100 0.018 0.000 1.057 124 R CB 1.121 31.430 30.300 0.015 0.000 0.973 124 R HN 0.724 nan 8.270 nan 0.000 0.438 125 A N 1.074 123.907 122.820 0.022 0.000 2.467 125 A HA 0.655 4.975 4.320 -0.000 0.000 0.301 125 A C -0.667 176.938 177.584 0.035 0.000 1.126 125 A CA -0.448 51.606 52.037 0.029 0.000 0.632 125 A CB 0.444 19.465 19.000 0.035 0.000 1.331 125 A HN 0.718 nan 8.150 nan 0.000 0.482 126 G N -1.169 107.658 108.800 0.046 0.000 2.406 126 G HA2 0.504 4.464 3.960 -0.000 0.000 0.251 126 G HA3 0.504 4.464 3.960 -0.000 0.000 0.251 126 G C 0.214 175.195 174.900 0.134 0.000 1.271 126 G CA 1.229 46.369 45.100 0.066 0.000 0.859 126 G HN 2.381 nan 8.290 nan 0.000 0.540 127 H N 0.460 119.531 119.070 0.001 0.000 2.882 127 H HA -0.046 4.510 4.556 0.000 0.000 0.340 127 H C 1.221 176.550 175.328 0.001 0.000 1.195 127 H CA 1.585 57.634 56.048 0.001 0.000 1.152 127 H CB -0.992 28.770 29.762 -0.001 0.000 1.590 127 H HN 2.445 nan 8.280 nan 0.000 0.421 128 G N -0.168 108.531 108.800 -0.169 0.000 2.509 128 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.259 128 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.259 128 G C -0.513 174.363 174.900 -0.040 0.000 1.169 128 G CA -0.085 44.919 45.100 -0.160 0.000 0.953 128 G HN 0.645 nan 8.290 nan 0.000 0.563 129 L N 0.686 121.899 121.223 -0.017 0.000 2.313 129 L HA 0.805 5.145 4.340 -0.000 0.000 0.268 129 L C 0.198 177.089 176.870 0.035 0.000 1.010 129 L CA -0.693 54.155 54.840 0.014 0.000 0.814 129 L CB 1.832 43.899 42.059 0.014 0.000 1.304 129 L HN 0.582 nan 8.230 nan 0.000 0.441 130 E N 1.190 121.407 120.200 0.028 0.000 2.248 130 E HA 0.416 4.766 4.350 -0.000 0.000 0.267 130 E C -2.597 174.002 176.600 -0.002 0.000 0.877 130 E CA -1.984 54.424 56.400 0.014 0.000 0.759 130 E CB 2.413 32.122 29.700 0.015 0.000 1.182 130 E HN 0.175 nan 8.360 nan 0.000 0.418 131 P HA 0.099 nan 4.420 nan 0.000 0.282 131 P C -0.416 176.860 177.300 -0.040 0.000 1.262 131 P CA -0.411 62.631 63.100 -0.097 0.000 0.773 131 P CB 0.664 32.078 31.700 -0.477 0.000 0.879 132 V N 0.445 120.386 119.914 0.044 0.000 2.513 132 V HA 0.461 4.581 4.120 -0.000 0.000 0.299 132 V C 0.272 176.420 176.094 0.090 0.000 1.035 132 V CA -1.221 61.109 62.300 0.050 0.000 0.889 132 V CB 1.394 33.244 31.823 0.045 0.000 0.988 132 V HN 0.429 nan 8.190 nan 0.000 0.440 133 E N 2.559 122.802 120.200 0.071 0.000 2.442 133 E HA 0.176 4.526 4.350 -0.000 0.000 0.262 133 E C -0.275 176.366 176.600 0.068 0.000 1.004 133 E CA -0.301 56.147 56.400 0.079 0.000 0.928 133 E CB 1.174 30.904 29.700 0.051 0.000 0.937 133 E HN 0.736 nan 8.360 nan 0.000 0.446 134 V N 6.993 126.946 119.914 0.064 0.000 2.584 134 V HA -0.048 4.072 4.120 -0.000 0.000 0.303 134 V C -1.944 174.177 176.094 0.046 0.000 1.035 134 V CA -0.727 61.604 62.300 0.051 0.000 1.172 134 V CB 0.017 31.863 31.823 0.038 0.000 0.896 134 V HN 0.754 nan 8.190 nan 0.000 0.486 135 P HA 0.043 nan 4.420 nan 0.000 0.264 135 P C 0.768 178.091 177.300 0.038 0.000 1.183 135 P CA 0.512 63.636 63.100 0.040 0.000 0.763 135 P CB 0.619 32.342 31.700 0.040 0.000 0.807 136 A N 3.776 126.614 122.820 0.031 0.000 1.929 136 A HA -0.319 4.001 4.320 -0.000 0.000 0.221 136 A C 2.132 179.734 177.584 0.031 0.000 1.211 136 A CA 2.205 54.259 52.037 0.028 0.000 0.657 136 A CB -1.296 17.717 19.000 0.021 0.000 0.827 136 A HN 0.672 nan 8.150 nan 0.000 0.462 137 E N -1.089 119.129 120.200 0.030 0.000 2.077 137 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 137 E C 1.889 178.517 176.600 0.047 0.000 0.989 137 E CA 1.353 57.771 56.400 0.030 0.000 0.800 137 E CB -0.142 29.569 29.700 0.020 0.000 0.746 137 E HN 0.506 nan 8.360 nan 0.000 0.452 138 L N 0.917 122.177 121.223 0.062 0.000 2.240 138 L HA -0.012 4.328 4.340 -0.000 0.000 0.211 138 L C 2.347 179.281 176.870 0.106 0.000 1.106 138 L CA 1.316 56.219 54.840 0.104 0.000 0.793 138 L CB -0.288 41.831 42.059 0.100 0.000 0.927 138 L HN -0.046 nan 8.230 nan 0.000 0.446 139 R N -0.864 119.677 120.500 0.068 0.000 2.096 139 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 139 R C 2.130 178.462 176.300 0.054 0.000 1.127 139 R CA 1.195 57.327 56.100 0.052 0.000 0.968 139 R CB -0.016 30.306 30.300 0.037 0.000 0.861 139 R HN 0.300 nan 8.270 nan 0.000 0.440 140 R N -0.459 120.074 120.500 0.055 0.000 2.112 140 R HA 0.106 4.446 4.340 -0.000 0.000 0.216 140 R C 2.126 178.467 176.300 0.068 0.000 1.080 140 R CA 1.050 57.176 56.100 0.044 0.000 0.996 140 R CB -0.332 29.984 30.300 0.028 0.000 0.902 140 R HN 0.229 nan 8.270 nan 0.000 0.449 141 A N 1.475 124.363 122.820 0.114 0.000 1.968 141 A HA -0.002 4.318 4.320 -0.000 0.000 0.217 141 A C 2.281 180.100 177.584 0.392 0.000 1.169 141 A CA 0.764 52.917 52.037 0.195 0.000 0.638 141 A CB -0.378 18.704 19.000 0.137 0.000 0.812 141 A HN 0.117 nan 8.150 nan 0.000 0.446 142 L N -0.534 120.865 121.223 0.294 0.000 2.072 142 L HA -0.128 4.212 4.340 -0.000 0.000 0.205 142 L C 2.811 179.756 176.870 0.125 0.000 1.079 142 L CA 1.256 56.209 54.840 0.188 0.000 0.752 142 L CB -0.394 41.702 42.059 0.061 0.000 0.906 142 L HN 0.308 nan 8.230 nan 0.000 0.436 143 S N -0.145 115.599 115.700 0.074 0.000 2.380 143 S HA -0.232 4.238 4.470 -0.000 0.000 0.229 143 S C 1.932 176.521 174.600 -0.019 0.000 1.043 143 S CA 1.296 59.509 58.200 0.021 0.000 1.038 143 S CB -0.365 62.840 63.200 0.009 0.000 0.872 143 S HN 0.371 nan 8.310 nan 0.000 0.456 144 R N -0.373 120.095 120.500 -0.053 0.000 2.249 144 R HA -0.097 4.243 4.340 -0.000 0.000 0.230 144 R C 0.595 176.638 176.300 -0.428 0.000 1.121 144 R CA 1.098 57.044 56.100 -0.258 0.000 0.997 144 R CB -0.245 29.832 30.300 -0.371 0.000 0.867 144 R HN 0.517 nan 8.270 nan 0.000 0.465 145 Y N -0.724 119.561 120.300 -0.025 0.000 2.636 145 Y HA 0.361 4.911 4.550 -0.001 0.000 0.260 145 Y C 0.581 176.441 175.900 -0.067 0.000 1.177 145 Y CA -0.626 57.447 58.100 -0.045 0.000 1.209 145 Y CB 0.474 38.894 38.460 -0.066 0.000 1.166 145 Y HN -0.045 nan 8.280 nan 0.000 0.531 146 A N 0.776 123.607 122.820 0.020 0.000 2.407 146 A HA 0.449 4.769 4.320 -0.000 0.000 0.248 146 A C 0.250 177.826 177.584 -0.014 0.000 1.082 146 A CA -0.505 51.528 52.037 -0.007 0.000 0.785 146 A CB 0.051 19.040 19.000 -0.018 0.000 1.020 146 A HN 0.273 nan 8.150 nan 0.000 0.489 147 V N 1.805 121.708 119.914 -0.018 0.000 2.450 147 V HA 0.400 4.520 4.120 -0.000 0.000 0.281 147 V C 0.284 176.367 176.094 -0.019 0.000 1.019 147 V CA -0.447 61.843 62.300 -0.018 0.000 1.062 147 V CB -0.684 31.127 31.823 -0.021 0.000 0.979 147 V HN 0.547 nan 8.190 nan 0.000 0.477 148 V N 4.351 124.254 119.914 -0.018 0.000 2.973 148 V HA 0.928 5.048 4.120 -0.000 0.000 0.314 148 V C 0.714 176.799 176.094 -0.015 0.000 1.066 148 V CA 0.198 62.487 62.300 -0.018 0.000 1.021 148 V CB 1.192 33.003 31.823 -0.021 0.000 1.076 148 V HN 1.369 nan 8.190 nan 0.000 0.462 149 A N 0.000 122.812 122.820 -0.014 0.000 2.254 149 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 149 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 149 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 149 A HN 0.000 nan 8.150 nan 0.000 0.486