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 3ggs_1_A DATA FIRST_RESID 3 DATA SEQUENCE NGYTYEDYKN TAEWLLSHTK HRPQVAIICG SGLGGLTDKL TQAQIFDYGE DATA SEQUENCE IPNFPRSTVP GHAGRLVFGF LNGRACVMMQ GRFHMYEGYP LWKVTFPVRV DATA SEQUENCE FHLLGVDTLV VTNAAGGLNP KFEVGDIMLI RDHINLPGFS GQNPLRGPND DATA SEQUENCE ERFGDRFPAM SDAYDRTMRQ RALSTWKQMG EQRELQEGTY VMVAGPSFQT DATA SEQUENCE VAECRVLQKL GADAVGMSTV PEVIVARHCG LRVFGFSLIT DKVIMDYESL DATA SEQUENCE EKANHEEVLA AGKQAAQKLE QFVSILMASI PLPD 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 174.658 175.510 -1.420 0.000 1.280 3 N CA 0.000 52.378 53.050 -1.120 0.000 0.885 3 N CB 0.000 38.245 38.487 -0.403 0.000 1.341 4 G N -0.376 107.418 108.800 -1.676 0.000 4.750 4 G HA2 0.173 4.133 3.960 -0.001 0.000 0.266 4 G HA3 0.173 4.133 3.960 -0.001 0.000 0.266 4 G C -1.514 172.962 174.900 -0.707 0.000 1.000 4 G CA 0.073 44.513 45.100 -1.100 0.000 0.776 4 G HN 0.305 nan 8.290 nan 0.000 0.357 5 Y N 2.292 122.412 120.300 -0.300 0.000 2.328 5 Y HA 0.518 5.068 4.550 -0.001 0.000 0.337 5 Y C 1.014 176.925 175.900 0.018 0.000 0.966 5 Y CA -1.159 56.857 58.100 -0.140 0.000 1.136 5 Y CB 1.551 39.883 38.460 -0.212 0.000 1.170 5 Y HN 0.107 nan 8.280 nan 0.000 0.470 6 T N -0.527 114.139 114.554 0.187 0.000 2.828 6 T HA 0.024 4.373 4.350 -0.001 0.000 0.290 6 T C 1.014 175.950 174.700 0.393 0.000 1.019 6 T CA -0.274 61.969 62.100 0.239 0.000 1.031 6 T CB 0.569 69.526 68.868 0.148 0.000 1.001 6 T HN 0.644 nan 8.240 nan 0.000 0.531 7 Y N 1.121 121.606 120.300 0.308 0.000 2.114 7 Y HA -0.130 4.419 4.550 -0.001 0.000 0.282 7 Y C 2.505 178.571 175.900 0.277 0.000 1.165 7 Y CA 2.333 60.633 58.100 0.334 0.000 1.148 7 Y CB -0.489 38.023 38.460 0.087 0.000 0.972 7 Y HN 0.860 nan 8.280 nan 0.000 0.504 8 E N 0.410 120.724 120.200 0.190 0.000 2.085 8 E HA -0.204 4.145 4.350 -0.001 0.000 0.194 8 E C 1.867 178.487 176.600 0.033 0.000 0.994 8 E CA 1.686 58.133 56.400 0.079 0.000 0.801 8 E CB -0.377 29.390 29.700 0.111 0.000 0.743 8 E HN 0.512 nan 8.360 nan 0.000 0.453 9 D N -0.767 119.666 120.400 0.056 0.000 2.106 9 D HA -0.203 4.436 4.640 -0.001 0.000 0.191 9 D C 1.931 178.204 176.300 -0.046 0.000 0.997 9 D CA 1.337 55.346 54.000 0.015 0.000 0.834 9 D CB -0.522 40.305 40.800 0.046 0.000 0.956 9 D HN 0.330 nan 8.370 nan 0.000 0.448 10 Y N 1.152 121.417 120.300 -0.059 0.000 2.128 10 Y HA -0.168 4.382 4.550 -0.001 0.000 0.284 10 Y C 2.559 178.334 175.900 -0.208 0.000 1.154 10 Y CA 1.216 59.173 58.100 -0.238 0.000 1.149 10 Y CB -0.412 37.907 38.460 -0.235 0.000 0.976 10 Y HN -0.098 nan 8.280 nan 0.000 0.505 11 K N 0.283 120.617 120.400 -0.109 0.000 2.074 11 K HA -0.224 4.096 4.320 -0.001 0.000 0.209 11 K C 1.734 178.335 176.600 0.001 0.000 1.048 11 K CA 1.787 58.000 56.287 -0.122 0.000 0.926 11 K CB -0.136 32.247 32.500 -0.195 0.000 0.713 11 K HN 0.300 nan 8.250 nan 0.000 0.444 12 N N -0.176 118.542 118.700 0.029 0.000 2.188 12 N HA -0.109 4.630 4.740 -0.001 0.000 0.184 12 N C 1.679 177.270 175.510 0.135 0.000 1.018 12 N CA 1.556 54.657 53.050 0.084 0.000 0.858 12 N CB -0.461 38.072 38.487 0.076 0.000 0.989 12 N HN 0.221 nan 8.380 nan 0.000 0.426 13 T N 1.250 115.872 114.554 0.114 0.000 2.737 13 T HA -0.018 4.331 4.350 -0.001 0.000 0.265 13 T C 2.048 176.869 174.700 0.202 0.000 1.038 13 T CA 1.341 63.541 62.100 0.167 0.000 1.144 13 T CB -0.323 68.654 68.868 0.182 0.000 0.866 13 T HN 0.318 nan 8.240 nan 0.000 0.434 14 A N 1.585 124.479 122.820 0.122 0.000 1.908 14 A HA -0.174 4.145 4.320 -0.001 0.000 0.218 14 A C 2.182 179.844 177.584 0.129 0.000 1.181 14 A CA 1.848 53.960 52.037 0.124 0.000 0.627 14 A CB -0.635 18.405 19.000 0.067 0.000 0.818 14 A HN 0.581 nan 8.150 nan 0.000 0.445 15 E N -1.748 118.523 120.200 0.119 0.000 2.085 15 E HA -0.254 4.096 4.350 -0.001 0.000 0.194 15 E C 1.755 178.443 176.600 0.147 0.000 0.994 15 E CA 1.371 57.835 56.400 0.107 0.000 0.801 15 E CB -0.262 29.498 29.700 0.099 0.000 0.743 15 E HN 0.845 nan 8.360 nan 0.000 0.453 16 W N 1.484 122.807 121.300 0.038 0.000 2.333 16 W HA -0.209 4.450 4.660 -0.001 0.000 0.316 16 W C 1.811 178.347 176.519 0.028 0.000 1.215 16 W CA 1.502 58.875 57.345 0.047 0.000 1.278 16 W CB -0.295 29.141 29.460 -0.040 0.000 1.154 16 W HN -0.027 nan 8.180 nan 0.000 0.486 17 L N -0.236 121.123 121.223 0.226 0.000 1.989 17 L HA -0.295 4.044 4.340 -0.001 0.000 0.211 17 L C 2.461 179.218 176.870 -0.188 0.000 1.071 17 L CA 1.050 55.842 54.840 -0.079 0.000 0.749 17 L CB -1.389 40.732 42.059 0.104 0.000 0.890 17 L HN 0.036 nan 8.230 nan 0.000 0.431 18 L N 0.136 121.326 121.223 -0.057 0.000 2.081 18 L HA -0.231 4.108 4.340 -0.001 0.000 0.212 18 L C 2.717 179.515 176.870 -0.119 0.000 1.080 18 L CA 2.218 57.015 54.840 -0.072 0.000 0.754 18 L CB -1.135 40.919 42.059 -0.009 0.000 0.893 18 L HN 0.439 nan 8.230 nan 0.000 0.433 19 S N -3.353 112.266 115.700 -0.134 0.000 2.593 19 S HA -0.012 4.458 4.470 -0.001 0.000 0.217 19 S C 1.275 175.617 174.600 -0.429 0.000 0.966 19 S CA 0.144 58.209 58.200 -0.225 0.000 0.914 19 S CB -0.386 62.690 63.200 -0.206 0.000 0.776 19 S HN 0.546 nan 8.310 nan 0.000 0.523 20 H N 0.262 119.084 119.070 -0.413 0.000 3.058 20 H HA 0.416 4.971 4.556 -0.001 0.000 0.266 20 H C 0.070 175.343 175.328 -0.090 0.000 1.135 20 H CA 0.274 56.120 56.048 -0.336 0.000 1.174 20 H CB 1.171 30.543 29.762 -0.652 0.000 1.581 20 H HN 0.381 nan 8.280 nan 0.000 0.553 21 T N -0.502 114.003 114.554 -0.082 0.000 2.916 21 T HA 0.222 4.571 4.350 -0.001 0.000 0.298 21 T C 0.434 175.049 174.700 -0.142 0.000 1.031 21 T CA -0.705 61.335 62.100 -0.099 0.000 0.993 21 T CB 1.249 69.959 68.868 -0.264 0.000 1.045 21 T HN 0.114 nan 8.240 nan 0.000 0.454 22 K N 1.807 122.126 120.400 -0.136 0.000 2.432 22 K HA 0.055 4.374 4.320 -0.001 0.000 0.196 22 K C 0.641 177.147 176.600 -0.156 0.000 1.038 22 K CA 0.237 56.434 56.287 -0.149 0.000 0.986 22 K CB -0.004 32.400 32.500 -0.159 0.000 0.782 22 K HN 0.585 nan 8.250 nan 0.000 0.485 23 H N 1.210 120.217 119.070 -0.105 0.000 2.790 23 H HA 0.142 4.698 4.556 -0.001 0.000 0.358 23 H C 0.211 175.517 175.328 -0.036 0.000 1.103 23 H CA 0.509 56.510 56.048 -0.080 0.000 1.426 23 H CB 0.713 30.441 29.762 -0.058 0.000 1.424 23 H HN -0.136 nan 8.280 nan 0.000 0.599 24 R N 3.173 123.755 120.500 0.138 0.000 2.576 24 R HA 0.234 4.573 4.340 -0.001 0.000 0.283 24 R C -2.678 173.683 176.300 0.102 0.000 1.493 24 R CA -1.780 54.388 56.100 0.113 0.000 1.170 24 R CB 1.378 31.720 30.300 0.070 0.000 1.189 24 R HN 0.516 nan 8.270 nan 0.000 0.542 25 P HA 0.136 nan 4.420 nan 0.000 0.275 25 P C 0.001 177.311 177.300 0.016 0.000 1.228 25 P CA -0.241 62.873 63.100 0.023 0.000 0.786 25 P CB 1.551 33.224 31.700 -0.045 0.000 0.927 26 Q N 1.030 120.831 119.800 0.003 0.000 2.394 26 Q HA 0.132 4.471 4.340 -0.001 0.000 0.218 26 Q C -0.292 175.704 176.000 -0.006 0.000 0.907 26 Q CA 0.599 56.412 55.803 0.017 0.000 0.919 26 Q CB 0.609 29.372 28.738 0.042 0.000 1.051 26 Q HN 0.268 nan 8.270 nan 0.000 0.538 27 V N 1.491 121.377 119.914 -0.047 0.000 2.487 27 V HA 0.627 4.746 4.120 -0.001 0.000 0.298 27 V C -0.627 175.352 176.094 -0.193 0.000 1.028 27 V CA -0.689 61.571 62.300 -0.068 0.000 0.860 27 V CB 1.362 33.174 31.823 -0.018 0.000 0.991 27 V HN 0.258 nan 8.190 nan 0.000 0.427 28 A N 6.196 128.866 122.820 -0.249 0.000 2.305 28 A HA 0.918 5.237 4.320 -0.001 0.000 0.322 28 A C -0.716 176.700 177.584 -0.279 0.000 1.187 28 A CA -0.495 51.263 52.037 -0.466 0.000 0.825 28 A CB 0.648 19.203 19.000 -0.740 0.000 1.164 28 A HN 0.777 nan 8.150 nan 0.000 0.498 29 I N 2.894 123.302 120.570 -0.271 0.000 2.439 29 I HA 0.294 4.463 4.170 -0.001 0.000 0.285 29 I C -0.876 175.187 176.117 -0.089 0.000 1.021 29 I CA -0.232 60.975 61.300 -0.154 0.000 1.091 29 I CB 1.785 39.708 38.000 -0.128 0.000 1.242 29 I HN 0.505 nan 8.210 nan 0.000 0.439 30 I N 5.404 125.954 120.570 -0.033 0.000 2.325 30 I HA 0.201 4.370 4.170 -0.001 0.000 0.291 30 I C -0.177 175.937 176.117 -0.005 0.000 1.019 30 I CA -0.211 61.096 61.300 0.012 0.000 1.302 30 I CB 0.816 38.833 38.000 0.028 0.000 1.401 30 I HN 0.558 nan 8.210 nan 0.000 0.485 31 C N 6.033 125.336 119.300 0.006 0.000 2.394 31 C HA 0.504 4.963 4.460 -0.001 0.000 0.362 31 C C 1.244 176.250 174.990 0.026 0.000 1.268 31 C CA -0.647 58.378 59.018 0.011 0.000 1.828 31 C CB -0.377 27.368 27.740 0.009 0.000 2.442 31 C HN 0.941 nan 8.230 nan 0.000 0.549 32 G N 2.048 110.872 108.800 0.040 0.000 2.588 32 G HA2 0.367 4.327 3.960 -0.001 0.000 0.278 32 G HA3 0.367 4.327 3.960 -0.001 0.000 0.278 32 G C -0.016 174.937 174.900 0.090 0.000 1.307 32 G CA -0.209 44.935 45.100 0.073 0.000 1.016 32 G HN 0.746 nan 8.290 nan 0.000 0.503 33 S N -0.975 114.802 115.700 0.128 0.000 2.516 33 S HA 0.414 4.883 4.470 -0.001 0.000 0.282 33 S C 1.449 176.100 174.600 0.084 0.000 1.286 33 S CA 1.086 59.357 58.200 0.119 0.000 1.066 33 S CB -0.090 63.196 63.200 0.144 0.000 0.884 33 S HN 2.109 nan 8.310 nan 0.000 0.491 34 G N 3.670 112.508 108.800 0.065 0.000 2.179 34 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.260 34 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.260 34 G C 0.407 175.332 174.900 0.041 0.000 0.977 34 G CA 0.464 45.593 45.100 0.049 0.000 0.641 34 G HN 0.720 nan 8.290 nan 0.000 0.533 35 L N 0.561 121.809 121.223 0.042 0.000 2.808 35 L HA 0.368 4.707 4.340 -0.001 0.000 0.246 35 L C 2.466 179.348 176.870 0.022 0.000 1.153 35 L CA 0.495 55.355 54.840 0.033 0.000 0.956 35 L CB 0.258 42.340 42.059 0.038 0.000 1.270 35 L HN 0.199 nan 8.230 nan 0.000 0.528 36 G N 0.413 109.225 108.800 0.020 0.000 2.470 36 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.220 36 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.220 36 G C 1.527 176.429 174.900 0.003 0.000 1.121 36 G CA 0.708 45.813 45.100 0.009 0.000 0.766 36 G HN 0.469 nan 8.290 nan 0.000 0.553 37 G N 0.592 109.397 108.800 0.008 0.000 2.527 37 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.219 37 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.219 37 G C 1.599 176.500 174.900 0.003 0.000 1.117 37 G CA 0.297 45.400 45.100 0.006 0.000 0.759 37 G HN 0.445 nan 8.290 nan 0.000 0.556 38 L N 1.136 122.360 121.223 0.001 0.000 2.079 38 L HA -0.145 4.194 4.340 -0.001 0.000 0.210 38 L C 3.348 180.210 176.870 -0.012 0.000 1.081 38 L CA 1.879 56.716 54.840 -0.004 0.000 0.752 38 L CB -0.468 41.586 42.059 -0.009 0.000 0.896 38 L HN 0.483 nan 8.230 nan 0.000 0.433 39 T N -4.524 110.020 114.554 -0.017 0.000 2.881 39 T HA -0.190 4.160 4.350 -0.001 0.000 0.270 39 T C 1.366 176.058 174.700 -0.014 0.000 1.068 39 T CA 1.249 63.335 62.100 -0.023 0.000 1.131 39 T CB -0.384 68.468 68.868 -0.026 0.000 0.871 39 T HN 0.288 nan 8.240 nan 0.000 0.479 40 D N 1.552 121.949 120.400 -0.006 0.000 2.310 40 D HA 0.004 4.643 4.640 -0.001 0.000 0.212 40 D C 1.871 178.174 176.300 0.006 0.000 0.965 40 D CA 0.758 54.759 54.000 0.001 0.000 0.879 40 D CB -0.067 40.735 40.800 0.003 0.000 0.921 40 D HN 0.551 nan 8.370 nan 0.000 0.510 41 K N 0.024 120.427 120.400 0.005 0.000 2.393 41 K HA 0.139 4.459 4.320 -0.001 0.000 0.193 41 K C 0.817 177.429 176.600 0.020 0.000 1.026 41 K CA -0.105 56.189 56.287 0.012 0.000 1.064 41 K CB 0.717 33.223 32.500 0.010 0.000 0.833 41 K HN 0.109 nan 8.250 nan 0.000 0.521 42 L N 2.170 123.400 121.223 0.012 0.000 2.461 42 L HA 0.035 4.374 4.340 -0.001 0.000 0.272 42 L C 0.782 177.684 176.870 0.053 0.000 1.197 42 L CA 0.051 54.904 54.840 0.022 0.000 0.836 42 L CB 0.516 42.562 42.059 -0.021 0.000 1.105 42 L HN 0.150 nan 8.230 nan 0.000 0.477 43 T N -1.108 113.511 114.554 0.109 0.000 2.932 43 T HA 0.414 4.764 4.350 -0.001 0.000 0.289 43 T C -0.202 174.629 174.700 0.218 0.000 1.039 43 T CA -0.766 61.417 62.100 0.139 0.000 1.024 43 T CB 1.734 70.684 68.868 0.136 0.000 1.090 43 T HN 0.498 nan 8.240 nan 0.000 0.496 44 Q N -0.887 119.032 119.800 0.198 0.000 2.451 44 Q HA -0.099 4.240 4.340 -0.001 0.000 0.305 44 Q C 0.185 176.326 176.000 0.235 0.000 1.345 44 Q CA 0.897 56.855 55.803 0.259 0.000 0.854 44 Q CB -2.370 26.624 28.738 0.427 0.000 1.162 44 Q HN 1.156 nan 8.270 nan 0.000 0.440 45 A N 0.412 123.297 122.820 0.108 0.000 2.371 45 A HA 0.505 4.825 4.320 -0.001 0.000 0.257 45 A C 0.141 177.753 177.584 0.047 0.000 1.089 45 A CA -0.052 52.001 52.037 0.027 0.000 0.794 45 A CB 0.800 19.803 19.000 0.007 0.000 1.029 45 A HN 0.340 nan 8.150 nan 0.000 0.488 46 Q N 1.397 121.212 119.800 0.026 0.000 2.337 46 Q HA 0.627 4.966 4.340 -0.001 0.000 0.270 46 Q C -1.580 174.423 176.000 0.004 0.000 1.043 46 Q CA -0.426 55.381 55.803 0.007 0.000 0.794 46 Q CB 1.330 30.103 28.738 0.059 0.000 1.281 46 Q HN 0.729 nan 8.270 nan 0.000 0.446 47 I N 3.408 123.902 120.570 -0.127 0.000 2.412 47 I HA 0.415 4.584 4.170 -0.001 0.000 0.296 47 I C -0.965 174.992 176.117 -0.267 0.000 0.987 47 I CA -0.674 60.578 61.300 -0.080 0.000 1.180 47 I CB 1.049 39.005 38.000 -0.074 0.000 1.340 47 I HN 0.539 nan 8.210 nan 0.000 0.455 48 F N 3.124 123.154 119.950 0.134 0.000 2.507 48 F HA 0.327 4.853 4.527 -0.001 0.000 0.328 48 F C -0.009 175.819 175.800 0.048 0.000 1.136 48 F CA -0.918 57.161 58.000 0.133 0.000 0.930 48 F CB 1.261 40.400 39.000 0.232 0.000 1.166 48 F HN 0.354 nan 8.300 nan 0.000 0.436 49 D N 2.355 122.850 120.400 0.158 0.000 2.382 49 D HA -0.005 4.634 4.640 -0.001 0.000 0.245 49 D C 1.020 177.393 176.300 0.122 0.000 1.120 49 D CA 0.060 54.085 54.000 0.042 0.000 0.890 49 D CB 0.698 41.500 40.800 0.003 0.000 1.201 49 D HN 0.399 nan 8.370 nan 0.000 0.433 50 Y N 1.230 121.499 120.300 -0.052 0.000 2.193 50 Y HA -0.121 4.428 4.550 -0.001 0.000 0.285 50 Y C 2.495 178.366 175.900 -0.047 0.000 1.166 50 Y CA 1.138 59.161 58.100 -0.129 0.000 1.181 50 Y CB -1.088 37.435 38.460 0.105 0.000 0.976 50 Y HN 0.536 nan 8.280 nan 0.000 0.520 51 G N -0.868 108.032 108.800 0.167 0.000 2.586 51 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.215 51 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.215 51 G C 1.569 176.479 174.900 0.018 0.000 1.128 51 G CA 0.736 45.892 45.100 0.094 0.000 0.774 51 G HN 0.462 nan 8.290 nan 0.000 0.543 52 E N -0.817 119.385 120.200 0.003 0.000 2.340 52 E HA 0.164 4.514 4.350 -0.001 0.000 0.198 52 E C 0.320 176.690 176.600 -0.383 0.000 0.961 52 E CA -0.351 56.025 56.400 -0.040 0.000 0.905 52 E CB 0.180 29.982 29.700 0.170 0.000 0.884 52 E HN 0.350 nan 8.360 nan 0.000 0.491 53 I N 3.209 123.543 120.570 -0.394 0.000 2.352 53 I HA 0.182 4.351 4.170 -0.001 0.000 0.290 53 I C -2.238 173.607 176.117 -0.453 0.000 1.036 53 I CA -2.283 58.620 61.300 -0.662 0.000 1.336 53 I CB 0.967 38.711 38.000 -0.428 0.000 1.407 53 I HN -0.136 nan 8.210 nan 0.000 0.497 54 P HA 0.050 nan 4.420 nan 0.000 0.267 54 P C 0.016 177.269 177.300 -0.078 0.000 1.200 54 P CA 0.217 63.116 63.100 -0.336 0.000 0.772 54 P CB 0.299 31.767 31.700 -0.386 0.000 0.855 55 N N -1.591 117.066 118.700 -0.070 0.000 2.857 55 N HA -0.230 4.510 4.740 -0.001 0.000 0.242 55 N C -0.150 175.150 175.510 -0.350 0.000 0.983 55 N CA 0.973 53.957 53.050 -0.110 0.000 0.934 55 N CB -1.874 36.599 38.487 -0.024 0.000 1.115 55 N HN 0.354 nan 8.380 nan 0.000 0.593 56 F N 2.512 122.268 119.950 -0.323 0.000 2.484 56 F HA 0.226 4.752 4.527 -0.001 0.000 0.360 56 F C -1.417 174.165 175.800 -0.364 0.000 1.101 56 F CA -1.432 56.342 58.000 -0.377 0.000 1.251 56 F CB 0.434 39.341 39.000 -0.155 0.000 1.132 56 F HN -0.162 nan 8.300 nan 0.000 0.570 57 P HA 0.040 nan 4.420 nan 0.000 0.264 57 P C -0.831 176.442 177.300 -0.045 0.000 1.193 57 P CA 0.160 62.977 63.100 -0.472 0.000 0.763 57 P CB 0.412 31.400 31.700 -1.187 0.000 0.810 58 R N 1.625 122.152 120.500 0.046 0.000 2.543 58 R HA 0.291 4.630 4.340 -0.001 0.000 0.277 58 R C 0.299 176.795 176.300 0.328 0.000 1.074 58 R CA -0.018 56.193 56.100 0.185 0.000 1.076 58 R CB 0.330 30.693 30.300 0.104 0.000 0.993 58 R HN 0.423 nan 8.270 nan 0.000 0.459 59 S N 0.842 116.761 115.700 0.366 0.000 2.528 59 S HA 0.051 4.520 4.470 -0.001 0.000 0.277 59 S C 0.867 175.618 174.600 0.253 0.000 1.297 59 S CA -0.418 58.024 58.200 0.403 0.000 1.052 59 S CB 1.141 64.532 63.200 0.319 0.000 0.917 59 S HN 0.769 nan 8.310 nan 0.000 0.492 60 T N -0.437 114.255 114.554 0.229 0.000 3.092 60 T HA 0.296 4.646 4.350 -0.001 0.000 0.258 60 T C 0.277 175.026 174.700 0.082 0.000 1.031 60 T CA -0.216 61.937 62.100 0.088 0.000 0.925 60 T CB -0.036 68.814 68.868 -0.029 0.000 1.036 60 T HN 0.284 nan 8.240 nan 0.000 0.544 61 V N 2.840 122.837 119.914 0.139 0.000 2.713 61 V HA 0.511 4.630 4.120 -0.001 0.000 0.307 61 V C -2.093 174.051 176.094 0.083 0.000 1.052 61 V CA -2.116 60.258 62.300 0.123 0.000 0.967 61 V CB 1.569 33.508 31.823 0.194 0.000 1.019 61 V HN 0.304 nan 8.190 nan 0.000 0.459 62 P HA 0.520 nan 4.420 nan 0.000 0.271 62 P C 0.056 177.356 177.300 0.000 0.000 1.216 62 P CA 0.831 63.942 63.100 0.018 0.000 0.776 62 P CB 0.358 32.062 31.700 0.007 0.000 0.881 63 G N 0.869 109.636 108.800 -0.053 0.000 2.592 63 G HA2 -0.100 3.859 3.960 -0.001 0.000 0.684 63 G HA3 -0.100 3.859 3.960 -0.001 0.000 0.684 63 G C -1.040 173.800 174.900 -0.101 0.000 1.291 63 G CA -0.922 44.100 45.100 -0.130 0.000 0.891 63 G HN 0.713 nan 8.290 nan 0.000 0.544 64 H N 0.065 119.134 119.070 -0.002 0.000 2.690 64 H HA 0.439 4.995 4.556 -0.001 0.000 0.365 64 H C 1.834 177.142 175.328 -0.033 0.000 1.142 64 H CA 0.416 56.453 56.048 -0.018 0.000 1.417 64 H CB 1.278 31.017 29.762 -0.038 0.000 1.446 64 H HN 0.960 nan 8.280 nan 0.000 0.599 65 A N 2.875 125.763 122.820 0.113 0.000 2.032 65 A HA 0.078 4.397 4.320 -0.001 0.000 0.221 65 A C 1.359 178.849 177.584 -0.156 0.000 1.165 65 A CA 1.326 53.394 52.037 0.052 0.000 0.645 65 A CB -0.950 18.103 19.000 0.088 0.000 0.807 65 A HN 1.123 nan 8.150 nan 0.000 0.453 66 G N -1.574 107.044 108.800 -0.304 0.000 2.663 66 G HA2 0.205 4.164 3.960 -0.001 0.000 0.686 66 G HA3 0.205 4.164 3.960 -0.001 0.000 0.686 66 G C -0.460 173.721 174.900 -1.198 0.000 1.288 66 G CA -0.192 44.535 45.100 -0.622 0.000 0.836 66 G HN 1.489 nan 8.290 nan 0.000 0.584 67 R N -1.443 118.428 120.500 -1.049 0.000 2.712 67 R HA 0.737 5.076 4.340 -0.001 0.000 0.272 67 R C -2.035 174.254 176.300 -0.018 0.000 1.032 67 R CA -1.158 54.622 56.100 -0.534 0.000 0.874 67 R CB 1.314 31.479 30.300 -0.224 0.000 1.256 67 R HN 1.022 nan 8.270 nan 0.000 0.468 68 L N 1.516 122.852 121.223 0.188 0.000 2.298 68 L HA 0.476 4.815 4.340 -0.001 0.000 0.284 68 L C -1.223 175.751 176.870 0.174 0.000 1.013 68 L CA -0.612 54.359 54.840 0.219 0.000 0.824 68 L CB 2.087 44.305 42.059 0.265 0.000 1.221 68 L HN 0.540 nan 8.230 nan 0.000 0.418 69 V N 5.535 125.455 119.914 0.009 0.000 2.350 69 V HA 0.397 4.516 4.120 -0.001 0.000 0.285 69 V C -0.249 175.769 176.094 -0.128 0.000 1.014 69 V CA -0.622 61.685 62.300 0.012 0.000 0.831 69 V CB 0.814 32.621 31.823 -0.027 0.000 1.000 69 V HN 0.407 nan 8.190 nan 0.000 0.433 70 F N 3.010 122.912 119.950 -0.080 0.000 2.399 70 F HA 0.807 5.333 4.527 -0.001 0.000 0.342 70 F C 1.067 176.536 175.800 -0.551 0.000 1.106 70 F CA 0.537 58.369 58.000 -0.281 0.000 1.196 70 F CB 1.642 40.514 39.000 -0.212 0.000 1.163 70 F HN 0.684 nan 8.300 nan 0.000 0.547 71 G N 1.415 109.893 108.800 -0.537 0.000 2.427 71 G HA2 0.485 4.444 3.960 -0.001 0.000 0.306 71 G HA3 0.485 4.444 3.960 -0.001 0.000 0.306 71 G C -2.205 172.397 174.900 -0.497 0.000 1.280 71 G CA -0.891 43.888 45.100 -0.534 0.000 0.837 71 G HN 0.249 nan 8.290 nan 0.000 0.482 72 F N -0.306 119.641 119.950 -0.006 0.000 2.495 72 F HA 0.715 5.241 4.527 -0.001 0.000 0.327 72 F C -0.153 175.651 175.800 0.007 0.000 1.103 72 F CA -0.761 57.257 58.000 0.031 0.000 0.949 72 F CB 2.286 41.329 39.000 0.071 0.000 1.142 72 F HN 0.319 nan 8.300 nan 0.000 0.457 73 L N 4.665 125.991 121.223 0.172 0.000 2.345 73 L HA 0.484 4.824 4.340 -0.001 0.000 0.274 73 L C -0.135 176.792 176.870 0.095 0.000 0.999 73 L CA -0.345 54.551 54.840 0.093 0.000 0.849 73 L CB 0.416 42.495 42.059 0.033 0.000 1.220 73 L HN 0.638 nan 8.230 nan 0.000 0.422 74 N N 4.045 122.792 118.700 0.079 0.000 2.708 74 N HA -0.212 4.527 4.740 -0.001 0.000 0.249 74 N C 0.953 176.505 175.510 0.069 0.000 1.097 74 N CA 1.597 54.682 53.050 0.057 0.000 0.710 74 N CB -1.135 37.374 38.487 0.037 0.000 1.032 74 N HN 1.153 nan 8.380 nan 0.000 0.551 75 G N -2.370 106.498 108.800 0.114 0.000 2.232 75 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.226 75 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.226 75 G C 0.040 175.105 174.900 0.275 0.000 0.996 75 G CA 0.079 45.240 45.100 0.101 0.000 0.626 75 G HN 0.334 nan 8.290 nan 0.000 0.509 76 R N 1.219 121.874 120.500 0.258 0.000 2.340 76 R HA 0.600 4.940 4.340 -0.001 0.000 0.300 76 R C 0.707 177.156 176.300 0.249 0.000 1.069 76 R CA 0.377 56.617 56.100 0.233 0.000 0.984 76 R CB 0.891 31.261 30.300 0.116 0.000 1.003 76 R HN 0.697 nan 8.270 nan 0.000 0.459 77 A N 3.570 126.499 122.820 0.181 0.000 2.473 77 A HA 0.182 4.501 4.320 -0.001 0.000 0.282 77 A C -0.076 177.440 177.584 -0.113 0.000 1.163 77 A CA -0.093 51.876 52.037 -0.112 0.000 0.827 77 A CB -0.234 18.764 19.000 -0.003 0.000 1.098 77 A HN 0.684 nan 8.150 nan 0.000 0.515 78 C N 1.841 121.018 119.300 -0.205 0.000 2.561 78 C HA 0.692 5.151 4.460 -0.001 0.000 0.319 78 C C 0.245 175.041 174.990 -0.323 0.000 1.198 78 C CA -0.687 58.204 59.018 -0.212 0.000 1.665 78 C CB 1.408 29.047 27.740 -0.168 0.000 2.258 78 C HN 0.766 nan 8.230 nan 0.000 0.493 79 V N 4.060 123.702 119.914 -0.453 0.000 2.513 79 V HA 0.732 4.851 4.120 -0.001 0.000 0.299 79 V C -0.668 175.088 176.094 -0.565 0.000 1.035 79 V CA -0.314 61.551 62.300 -0.724 0.000 0.889 79 V CB 1.628 32.809 31.823 -1.071 0.000 0.988 79 V HN 0.957 nan 8.190 nan 0.000 0.440 80 M N 6.638 125.988 119.600 -0.416 0.000 2.395 80 M HA 0.577 5.057 4.480 -0.001 0.000 0.307 80 M C -1.062 175.178 176.300 -0.100 0.000 1.091 80 M CA -0.490 54.673 55.300 -0.228 0.000 0.919 80 M CB 2.026 34.534 32.600 -0.154 0.000 1.662 80 M HN 0.740 nan 8.290 nan 0.000 0.440 81 M N 3.976 123.574 119.600 -0.004 0.000 2.072 81 M HA 0.343 4.822 4.480 -0.001 0.000 0.331 81 M C -1.223 175.125 176.300 0.080 0.000 1.004 81 M CA -0.298 55.088 55.300 0.143 0.000 0.952 81 M CB 1.197 33.948 32.600 0.251 0.000 1.511 81 M HN 0.678 nan 8.290 nan 0.000 0.422 82 Q N 3.994 123.827 119.800 0.055 0.000 2.400 82 Q HA 0.548 4.887 4.340 -0.001 0.000 0.255 82 Q C -0.414 175.553 176.000 -0.055 0.000 1.008 82 Q CA -0.068 55.728 55.803 -0.012 0.000 0.841 82 Q CB 1.249 29.960 28.738 -0.045 0.000 1.220 82 Q HN 1.006 nan 8.270 nan 0.000 0.474 83 G N 3.715 112.497 108.800 -0.030 0.000 2.897 83 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.436 83 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.436 83 G C -0.702 174.109 174.900 -0.148 0.000 1.079 83 G CA -0.269 44.790 45.100 -0.068 0.000 1.090 83 G HN 0.734 nan 8.290 nan 0.000 0.480 84 R N 0.696 121.079 120.500 -0.196 0.000 2.528 84 R HA 0.797 5.137 4.340 -0.001 0.000 0.271 84 R C -0.214 175.724 176.300 -0.603 0.000 1.056 84 R CA -0.759 55.108 56.100 -0.388 0.000 1.117 84 R CB 0.742 30.854 30.300 -0.314 0.000 1.085 84 R HN 0.160 nan 8.270 nan 0.000 0.530 85 F N 0.323 120.065 119.950 -0.347 0.000 2.384 85 F HA 0.288 4.814 4.527 -0.001 0.000 0.338 85 F C 0.358 175.878 175.800 -0.466 0.000 1.103 85 F CA -0.362 57.377 58.000 -0.435 0.000 1.157 85 F CB 0.842 39.360 39.000 -0.803 0.000 1.167 85 F HN 0.461 nan 8.300 nan 0.000 0.529 86 H N 1.517 120.599 119.070 0.021 0.000 2.621 86 H HA 0.330 4.885 4.556 -0.001 0.000 0.360 86 H C 0.835 176.060 175.328 -0.170 0.000 1.163 86 H CA -0.857 55.034 56.048 -0.261 0.000 1.194 86 H CB 1.691 30.879 29.762 -0.957 0.000 1.649 86 H HN 0.700 nan 8.280 nan 0.000 0.532 87 M N 1.172 120.747 119.600 -0.043 0.000 2.086 87 M HA -0.155 4.324 4.480 -0.001 0.000 0.261 87 M C 1.501 177.822 176.300 0.034 0.000 1.067 87 M CA 1.689 57.000 55.300 0.018 0.000 1.116 87 M CB -0.143 32.487 32.600 0.050 0.000 1.348 87 M HN 0.882 nan 8.290 nan 0.000 0.407 88 Y N -0.592 119.798 120.300 0.150 0.000 2.384 88 Y HA -0.150 4.399 4.550 -0.001 0.000 0.289 88 Y C 1.291 177.229 175.900 0.064 0.000 1.152 88 Y CA 1.072 59.226 58.100 0.090 0.000 1.258 88 Y CB -1.103 37.402 38.460 0.074 0.000 0.979 88 Y HN 0.326 nan 8.280 nan 0.000 0.549 89 E N 0.665 120.929 120.200 0.106 0.000 2.502 89 E HA 0.169 4.518 4.350 -0.001 0.000 0.194 89 E C 1.464 177.993 176.600 -0.117 0.000 1.062 89 E CA 0.396 56.850 56.400 0.089 0.000 0.867 89 E CB 0.087 29.855 29.700 0.114 0.000 0.888 89 E HN 0.717 nan 8.360 nan 0.000 0.510 90 G N 0.882 109.630 108.800 -0.086 0.000 2.131 90 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.223 90 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.223 90 G C -0.451 174.299 174.900 -0.250 0.000 0.990 90 G CA -0.404 44.605 45.100 -0.152 0.000 0.671 90 G HN 0.194 nan 8.290 nan 0.000 0.521 91 Y N 1.202 121.434 120.300 -0.113 0.000 2.316 91 Y HA 0.482 5.032 4.550 -0.001 0.000 0.331 91 Y C -1.536 174.196 175.900 -0.280 0.000 1.083 91 Y CA -2.300 55.659 58.100 -0.234 0.000 1.206 91 Y CB 1.025 39.349 38.460 -0.226 0.000 1.195 91 Y HN 0.016 nan 8.280 nan 0.000 0.497 92 P HA 0.057 nan 4.420 nan 0.000 0.271 92 P C 0.770 177.847 177.300 -0.372 0.000 1.216 92 P CA -0.031 62.852 63.100 -0.362 0.000 0.776 92 P CB 0.909 32.185 31.700 -0.706 0.000 0.881 93 L N 1.590 122.728 121.223 -0.141 0.000 2.137 93 L HA -0.186 4.153 4.340 -0.001 0.000 0.213 93 L C 2.365 179.212 176.870 -0.038 0.000 1.085 93 L CA 1.617 56.416 54.840 -0.068 0.000 0.760 93 L CB -0.823 41.245 42.059 0.013 0.000 0.893 93 L HN 0.618 nan 8.230 nan 0.000 0.434 94 W N 0.201 121.500 121.300 -0.001 0.000 2.465 94 W HA -0.107 4.552 4.660 -0.002 0.000 0.268 94 W C 1.823 178.394 176.519 0.087 0.000 1.242 94 W CA 0.438 57.812 57.345 0.050 0.000 1.248 94 W CB -0.778 28.725 29.460 0.071 0.000 1.118 94 W HN 0.135 nan 8.180 nan 0.000 0.587 95 K N 1.014 121.101 120.400 -0.522 0.000 2.067 95 K HA -0.052 4.267 4.320 -0.001 0.000 0.203 95 K C 2.236 178.530 176.600 -0.510 0.000 1.048 95 K CA 1.248 57.194 56.287 -0.568 0.000 0.954 95 K CB -0.425 31.535 32.500 -0.899 0.000 0.737 95 K HN -0.082 nan 8.250 nan 0.000 0.444 96 V N 1.867 121.545 119.914 -0.393 0.000 2.278 96 V HA -0.294 3.825 4.120 -0.001 0.000 0.251 96 V C 2.375 178.388 176.094 -0.135 0.000 1.062 96 V CA 2.555 64.719 62.300 -0.226 0.000 1.038 96 V CB -0.905 30.844 31.823 -0.124 0.000 0.646 96 V HN 0.569 nan 8.190 nan 0.000 0.447 97 T N -3.140 111.352 114.554 -0.103 0.000 3.081 97 T HA -0.006 4.343 4.350 -0.001 0.000 0.250 97 T C 1.581 176.199 174.700 -0.137 0.000 1.100 97 T CA 0.508 62.545 62.100 -0.104 0.000 1.038 97 T CB -0.454 68.365 68.868 -0.082 0.000 0.962 97 T HN 0.379 nan 8.240 nan 0.000 0.516 98 F N 4.020 123.800 119.950 -0.284 0.000 2.087 98 F HA -0.065 4.462 4.527 -0.001 0.000 0.299 98 F C -1.073 174.432 175.800 -0.491 0.000 1.100 98 F CA 1.373 59.161 58.000 -0.353 0.000 1.226 98 F CB -1.182 37.453 39.000 -0.610 0.000 0.983 98 F HN 0.171 nan 8.300 nan 0.000 0.479 99 P HA -0.170 nan 4.420 nan 0.000 0.216 99 P C 2.063 178.621 177.300 -1.236 0.000 1.150 99 P CA 1.830 64.402 63.100 -0.880 0.000 0.837 99 P CB -0.137 31.204 31.700 -0.598 0.000 0.786 100 V N 0.175 119.652 119.914 -0.727 0.000 2.343 100 V HA -0.256 3.863 4.120 -0.001 0.000 0.247 100 V C 2.494 178.366 176.094 -0.370 0.000 1.051 100 V CA 1.822 63.854 62.300 -0.446 0.000 1.036 100 V CB -0.982 30.717 31.823 -0.206 0.000 0.654 100 V HN 0.107 nan 8.190 nan 0.000 0.451 101 R N -0.451 119.754 120.500 -0.491 0.000 2.096 101 R HA -0.105 4.234 4.340 -0.001 0.000 0.235 101 R C 2.217 178.352 176.300 -0.276 0.000 1.127 101 R CA 1.316 57.107 56.100 -0.515 0.000 0.968 101 R CB -0.561 29.100 30.300 -1.066 0.000 0.861 101 R HN 0.420 nan 8.270 nan 0.000 0.440 102 V N 0.805 120.454 119.914 -0.441 0.000 2.427 102 V HA -0.212 3.907 4.120 -0.001 0.000 0.248 102 V C 2.009 178.116 176.094 0.022 0.000 1.051 102 V CA 1.547 63.691 62.300 -0.260 0.000 1.048 102 V CB -0.531 31.055 31.823 -0.396 0.000 0.666 102 V HN 0.098 nan 8.190 nan 0.000 0.456 103 F N 0.633 120.565 119.950 -0.030 0.000 2.095 103 F HA -0.176 4.350 4.527 -0.001 0.000 0.298 103 F C 2.466 178.291 175.800 0.040 0.000 1.104 103 F CA 1.768 59.773 58.000 0.008 0.000 1.232 103 F CB -1.573 37.420 39.000 -0.012 0.000 0.987 103 F HN 0.347 nan 8.300 nan 0.000 0.475 104 H N 0.249 119.413 119.070 0.156 0.000 2.289 104 H HA -0.159 4.396 4.556 -0.001 0.000 0.296 104 H C 2.089 177.484 175.328 0.112 0.000 1.091 104 H CA 2.124 58.239 56.048 0.112 0.000 1.274 104 H CB -0.555 29.259 29.762 0.088 0.000 1.364 104 H HN 0.230 nan 8.280 nan 0.000 0.490 105 L N -0.398 120.815 121.223 -0.016 0.000 2.191 105 L HA -0.130 4.209 4.340 -0.001 0.000 0.212 105 L C 2.112 178.966 176.870 -0.027 0.000 1.103 105 L CA 0.261 55.054 54.840 -0.080 0.000 0.769 105 L CB -0.303 41.765 42.059 0.015 0.000 0.908 105 L HN 0.315 nan 8.230 nan 0.000 0.438 106 L N -0.031 121.230 121.223 0.063 0.000 2.191 106 L HA -0.087 4.252 4.340 -0.001 0.000 0.212 106 L C 1.699 178.601 176.870 0.054 0.000 1.103 106 L CA 1.852 56.757 54.840 0.108 0.000 0.769 106 L CB -1.058 41.134 42.059 0.222 0.000 0.908 106 L HN 0.457 nan 8.230 nan 0.000 0.438 107 G N -2.303 106.495 108.800 -0.003 0.000 2.175 107 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.182 107 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.182 107 G C 0.239 175.151 174.900 0.019 0.000 1.003 107 G CA -0.001 45.088 45.100 -0.017 0.000 0.666 107 G HN 0.086 nan 8.290 nan 0.000 0.506 108 V N 2.027 121.971 119.914 0.050 0.000 2.655 108 V HA 0.378 4.498 4.120 -0.001 0.000 0.300 108 V C 1.314 177.460 176.094 0.086 0.000 1.044 108 V CA 1.226 63.559 62.300 0.056 0.000 1.095 108 V CB 1.465 33.322 31.823 0.057 0.000 0.952 108 V HN 0.559 nan 8.190 nan 0.000 0.485 109 D N 1.048 121.491 120.400 0.073 0.000 2.474 109 D HA 0.084 4.723 4.640 -0.001 0.000 0.213 109 D C 0.337 176.689 176.300 0.087 0.000 1.120 109 D CA 0.033 54.087 54.000 0.089 0.000 0.836 109 D CB 0.553 41.397 40.800 0.072 0.000 1.019 109 D HN 0.499 nan 8.370 nan 0.000 0.507 110 T N 0.673 115.274 114.554 0.077 0.000 2.916 110 T HA 0.510 4.860 4.350 -0.001 0.000 0.298 110 T C -1.415 173.314 174.700 0.049 0.000 1.031 110 T CA -0.668 61.488 62.100 0.094 0.000 0.993 110 T CB 2.130 71.079 68.868 0.134 0.000 1.045 110 T HN 0.059 nan 8.240 nan 0.000 0.454 111 L N 4.533 125.780 121.223 0.041 0.000 2.325 111 L HA 0.795 5.134 4.340 -0.001 0.000 0.281 111 L C -0.544 176.241 176.870 -0.142 0.000 1.004 111 L CA -0.792 54.034 54.840 -0.024 0.000 0.823 111 L CB 1.408 43.481 42.059 0.024 0.000 1.236 111 L HN 0.561 nan 8.230 nan 0.000 0.415 112 V N 5.592 125.354 119.914 -0.252 0.000 2.472 112 V HA 0.852 4.972 4.120 -0.001 0.000 0.290 112 V C -0.768 175.184 176.094 -0.237 0.000 1.037 112 V CA -0.344 61.669 62.300 -0.478 0.000 0.908 112 V CB 1.764 33.188 31.823 -0.665 0.000 0.985 112 V HN 0.725 nan 8.190 nan 0.000 0.454 113 V N 2.923 122.712 119.914 -0.209 0.000 2.495 113 V HA 0.924 5.043 4.120 -0.001 0.000 0.298 113 V C 0.044 176.098 176.094 -0.066 0.000 1.031 113 V CA 0.225 62.463 62.300 -0.104 0.000 0.871 113 V CB 1.074 32.849 31.823 -0.081 0.000 0.988 113 V HN 1.238 nan 8.190 nan 0.000 0.432 114 T N 1.675 116.216 114.554 -0.022 0.000 2.887 114 T HA 0.858 5.208 4.350 -0.001 0.000 0.288 114 T C -0.633 174.069 174.700 0.003 0.000 1.021 114 T CA -0.496 61.623 62.100 0.031 0.000 1.000 114 T CB 1.860 70.764 68.868 0.061 0.000 1.034 114 T HN 1.350 nan 8.240 nan 0.000 0.467 115 N N 0.021 118.731 118.700 0.016 0.000 2.927 115 N HA 0.626 5.365 4.740 -0.001 0.000 0.248 115 N C -1.509 174.053 175.510 0.088 0.000 1.443 115 N CA -1.043 52.033 53.050 0.042 0.000 0.870 115 N CB 1.222 39.697 38.487 -0.019 0.000 1.444 115 N HN 0.972 nan 8.380 nan 0.000 0.519 116 A N -0.308 122.588 122.820 0.126 0.000 2.303 116 A HA 0.939 5.258 4.320 -0.001 0.000 0.317 116 A C -0.457 177.229 177.584 0.169 0.000 1.149 116 A CA -0.097 52.018 52.037 0.130 0.000 0.822 116 A CB 0.386 19.459 19.000 0.122 0.000 1.131 116 A HN 1.253 nan 8.150 nan 0.000 0.493 117 A N 0.659 123.567 122.820 0.146 0.000 2.594 117 A HA 0.743 5.063 4.320 -0.001 0.000 0.295 117 A C 0.050 177.678 177.584 0.074 0.000 1.071 117 A CA -0.041 52.083 52.037 0.145 0.000 0.685 117 A CB 1.007 20.153 19.000 0.242 0.000 1.285 117 A HN 1.931 nan 8.150 nan 0.000 0.405 118 G N 0.153 108.948 108.800 -0.008 0.000 2.390 118 G HA2 0.521 4.481 3.960 -0.001 0.000 0.270 118 G HA3 0.521 4.481 3.960 -0.001 0.000 0.270 118 G C 0.409 175.317 174.900 0.013 0.000 1.211 118 G CA 0.284 45.361 45.100 -0.039 0.000 0.842 118 G HN 1.305 nan 8.290 nan 0.000 0.519 119 G N 0.733 109.568 108.800 0.058 0.000 2.355 119 G HA2 0.397 4.356 3.960 -0.001 0.000 0.276 119 G HA3 0.397 4.356 3.960 -0.001 0.000 0.276 119 G C 0.789 175.671 174.900 -0.031 0.000 1.198 119 G CA -0.581 44.581 45.100 0.104 0.000 0.876 119 G HN 0.560 nan 8.290 nan 0.000 0.478 120 L N 2.074 123.228 121.223 -0.114 0.000 2.477 120 L HA 0.169 4.508 4.340 -0.001 0.000 0.220 120 L C 1.176 177.906 176.870 -0.233 0.000 1.106 120 L CA -0.139 54.605 54.840 -0.159 0.000 0.851 120 L CB 0.004 41.971 42.059 -0.152 0.000 0.994 120 L HN 0.399 nan 8.230 nan 0.000 0.462 121 N N 1.088 119.532 118.700 -0.426 0.000 2.406 121 N HA 0.114 4.853 4.740 -0.001 0.000 0.251 121 N C -1.783 173.560 175.510 -0.278 0.000 1.069 121 N CA -1.703 51.037 53.050 -0.516 0.000 0.947 121 N CB 1.551 39.346 38.487 -1.153 0.000 1.111 121 N HN -0.195 nan 8.380 nan 0.000 0.497 122 P HA -0.252 nan 4.420 nan 0.000 0.226 122 P C 0.900 178.197 177.300 -0.005 0.000 1.154 122 P CA 1.858 64.921 63.100 -0.063 0.000 0.918 122 P CB 0.382 32.048 31.700 -0.056 0.000 0.790 123 K N -2.142 118.260 120.400 0.002 0.000 2.152 123 K HA -0.074 4.245 4.320 -0.001 0.000 0.206 123 K C 0.671 177.430 176.600 0.265 0.000 1.048 123 K CA 0.696 57.051 56.287 0.114 0.000 0.933 123 K CB -0.678 31.903 32.500 0.136 0.000 0.721 123 K HN 0.084 nan 8.250 nan 0.000 0.447 124 F N 1.621 121.561 119.950 -0.017 0.000 2.529 124 F HA 0.155 4.681 4.527 -0.001 0.000 0.365 124 F C 0.639 176.433 175.800 -0.010 0.000 1.102 124 F CA -0.637 57.353 58.000 -0.016 0.000 1.271 124 F CB 0.263 39.252 39.000 -0.017 0.000 1.120 124 F HN -0.023 nan 8.300 nan 0.000 0.579 125 E N 0.449 120.732 120.200 0.138 0.000 2.299 125 E HA 0.409 4.758 4.350 -0.001 0.000 0.265 125 E C -1.236 175.392 176.600 0.046 0.000 0.911 125 E CA -1.209 55.238 56.400 0.078 0.000 0.789 125 E CB 2.853 32.583 29.700 0.050 0.000 1.246 125 E HN 0.379 nan 8.360 nan 0.000 0.427 126 V N 2.046 121.987 119.914 0.044 0.000 2.617 126 V HA 0.273 4.392 4.120 -0.001 0.000 0.304 126 V C 0.944 177.050 176.094 0.019 0.000 1.040 126 V CA 2.132 64.454 62.300 0.036 0.000 1.149 126 V CB -0.111 31.735 31.823 0.038 0.000 0.914 126 V HN 0.945 nan 8.190 nan 0.000 0.487 127 G N 4.442 113.249 108.800 0.012 0.000 2.279 127 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.223 127 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.223 127 G C 0.020 174.906 174.900 -0.022 0.000 1.015 127 G CA 0.146 45.249 45.100 0.004 0.000 0.621 127 G HN 0.820 nan 8.290 nan 0.000 0.506 128 D N 0.721 121.083 120.400 -0.064 0.000 2.419 128 D HA 0.398 5.038 4.640 -0.001 0.000 0.236 128 D C 0.868 177.062 176.300 -0.176 0.000 1.165 128 D CA 0.465 54.371 54.000 -0.156 0.000 0.882 128 D CB 0.629 41.259 40.800 -0.282 0.000 1.201 128 D HN 0.407 nan 8.370 nan 0.000 0.443 129 I N 1.753 122.175 120.570 -0.247 0.000 2.377 129 I HA 0.233 4.402 4.170 -0.001 0.000 0.293 129 I C 0.164 176.108 176.117 -0.289 0.000 0.987 129 I CA -0.523 60.650 61.300 -0.212 0.000 1.185 129 I CB 1.376 39.233 38.000 -0.237 0.000 1.341 129 I HN 0.102 nan 8.210 nan 0.000 0.455 130 M N 7.273 126.778 119.600 -0.159 0.000 2.149 130 M HA 0.378 4.858 4.480 -0.001 0.000 0.342 130 M C -1.072 175.239 176.300 0.018 0.000 1.068 130 M CA -0.751 54.453 55.300 -0.159 0.000 0.991 130 M CB 1.345 33.882 32.600 -0.106 0.000 1.596 130 M HN 0.503 nan 8.290 nan 0.000 0.439 131 L N 6.536 127.755 121.223 -0.006 0.000 2.433 131 L HA 0.242 4.581 4.340 -0.001 0.000 0.275 131 L C -0.552 176.210 176.870 -0.180 0.000 1.128 131 L CA -0.100 54.686 54.840 -0.091 0.000 0.875 131 L CB 0.323 42.364 42.059 -0.030 0.000 1.171 131 L HN 0.746 nan 8.230 nan 0.000 0.463 132 I N 5.611 125.980 120.570 -0.334 0.000 2.494 132 I HA -0.058 4.111 4.170 -0.001 0.000 0.289 132 I C 1.198 176.995 176.117 -0.534 0.000 1.106 132 I CA 0.100 61.126 61.300 -0.456 0.000 1.369 132 I CB 0.732 38.309 38.000 -0.704 0.000 1.410 132 I HN 0.648 nan 8.210 nan 0.000 0.523 133 R N 4.162 124.483 120.500 -0.299 0.000 2.140 133 R HA 0.129 4.468 4.340 -0.001 0.000 0.213 133 R C -0.128 176.158 176.300 -0.023 0.000 1.059 133 R CA 1.049 57.076 56.100 -0.121 0.000 1.000 133 R CB 0.233 30.515 30.300 -0.030 0.000 0.910 133 R HN 0.691 nan 8.270 nan 0.000 0.455 134 D N -1.434 118.904 120.400 -0.103 0.000 2.742 134 D HA 0.120 4.759 4.640 -0.001 0.000 0.262 134 D C -1.678 174.713 176.300 0.152 0.000 1.240 134 D CA -0.496 53.589 54.000 0.142 0.000 0.752 134 D CB 0.866 41.711 40.800 0.076 0.000 1.290 134 D HN 0.314 nan 8.370 nan 0.000 0.420 135 H N -0.408 118.827 119.070 0.273 0.000 2.907 135 H HA 0.729 5.284 4.556 -0.001 0.000 0.361 135 H C -0.790 174.596 175.328 0.097 0.000 1.194 135 H CA -0.990 55.182 56.048 0.206 0.000 1.152 135 H CB 1.562 31.511 29.762 0.311 0.000 1.867 135 H HN 0.270 nan 8.280 nan 0.000 0.561 136 I N 2.124 122.866 120.570 0.286 0.000 2.439 136 I HA 0.103 4.272 4.170 -0.001 0.000 0.285 136 I C -0.453 175.673 176.117 0.014 0.000 1.021 136 I CA -0.712 60.652 61.300 0.107 0.000 1.091 136 I CB 1.635 39.668 38.000 0.055 0.000 1.242 136 I HN 0.484 nan 8.210 nan 0.000 0.439 137 N N 6.670 125.276 118.700 -0.156 0.000 2.955 137 N HA 0.234 4.973 4.740 -0.001 0.000 0.242 137 N C 0.480 175.763 175.510 -0.378 0.000 1.123 137 N CA -0.374 52.543 53.050 -0.222 0.000 0.949 137 N CB 0.756 39.140 38.487 -0.173 0.000 1.214 137 N HN 0.459 nan 8.380 nan 0.000 0.504 138 L N 3.821 124.928 121.223 -0.192 0.000 1.994 138 L HA 0.077 4.416 4.340 -0.001 0.000 0.208 138 L C -0.519 176.357 176.870 0.010 0.000 1.071 138 L CA 1.595 56.408 54.840 -0.044 0.000 0.745 138 L CB -1.726 40.360 42.059 0.045 0.000 0.892 138 L HN 0.411 nan 8.230 nan 0.000 0.431 139 P HA -0.142 nan 4.420 nan 0.000 0.217 139 P C 1.672 178.989 177.300 0.029 0.000 1.148 139 P CA 1.716 64.834 63.100 0.030 0.000 0.828 139 P CB -0.232 31.482 31.700 0.024 0.000 0.783 140 G N -0.789 107.989 108.800 -0.036 0.000 2.459 140 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.217 140 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.217 140 G C 1.233 176.180 174.900 0.078 0.000 1.183 140 G CA 0.493 45.576 45.100 -0.029 0.000 0.776 140 G HN 0.099 nan 8.290 nan 0.000 0.552 141 F N 1.904 121.886 119.950 0.052 0.000 2.147 141 F HA -0.089 4.437 4.527 -0.002 0.000 0.301 141 F C 2.836 178.659 175.800 0.038 0.000 1.084 141 F CA 1.360 59.387 58.000 0.044 0.000 1.268 141 F CB -0.543 38.480 39.000 0.038 0.000 1.009 141 F HN 0.098 nan 8.300 nan 0.000 0.486 142 S N -1.497 114.343 115.700 0.232 0.000 2.556 142 S HA 0.413 4.882 4.470 -0.001 0.000 0.216 142 S C 1.664 176.326 174.600 0.103 0.000 0.970 142 S CA 0.536 58.822 58.200 0.144 0.000 0.912 142 S CB 0.355 63.628 63.200 0.122 0.000 0.790 142 S HN 0.588 nan 8.310 nan 0.000 0.504 143 G N 0.992 109.853 108.800 0.102 0.000 2.296 143 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.188 143 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.188 143 G C -0.130 174.812 174.900 0.069 0.000 1.000 143 G CA -0.635 44.513 45.100 0.080 0.000 0.672 143 G HN 0.320 nan 8.290 nan 0.000 0.483 144 Q N 1.291 121.130 119.800 0.065 0.000 2.566 144 Q HA 0.398 4.738 4.340 -0.001 0.000 0.221 144 Q C -0.634 175.388 176.000 0.037 0.000 1.195 144 Q CA -0.093 55.742 55.803 0.054 0.000 0.967 144 Q CB 0.747 29.515 28.738 0.050 0.000 1.337 144 Q HN 0.490 nan 8.270 nan 0.000 0.553 145 N N 2.699 121.423 118.700 0.040 0.000 2.397 145 N HA 0.258 4.997 4.740 -0.001 0.000 0.291 145 N C -2.295 173.228 175.510 0.022 0.000 1.065 145 N CA -1.641 51.420 53.050 0.019 0.000 0.884 145 N CB 2.160 40.661 38.487 0.024 0.000 1.551 145 N HN -0.002 nan 8.380 nan 0.000 0.487 146 P HA -0.046 nan 4.420 nan 0.000 0.225 146 P C 1.121 178.412 177.300 -0.014 0.000 1.148 146 P CA 0.371 63.485 63.100 0.023 0.000 0.779 146 P CB 0.563 32.255 31.700 -0.013 0.000 0.780 147 L N -0.877 120.300 121.223 -0.076 0.000 2.599 147 L HA 0.120 4.460 4.340 -0.001 0.000 0.230 147 L C 1.450 178.270 176.870 -0.083 0.000 1.141 147 L CA 0.186 54.935 54.840 -0.152 0.000 0.877 147 L CB -1.440 40.481 42.059 -0.230 0.000 1.009 147 L HN -0.086 nan 8.230 nan 0.000 0.447 148 R N 0.515 121.003 120.500 -0.020 0.000 2.570 148 R HA 0.388 4.727 4.340 -0.001 0.000 0.277 148 R C 0.506 176.795 176.300 -0.019 0.000 1.039 148 R CA 1.054 57.153 56.100 -0.002 0.000 1.065 148 R CB 0.200 30.519 30.300 0.031 0.000 0.964 148 R HN 0.376 nan 8.270 nan 0.000 0.428 149 G N 4.251 113.037 108.800 -0.024 0.000 2.566 149 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.599 149 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.599 149 G C -2.636 172.240 174.900 -0.039 0.000 1.292 149 G CA -0.951 44.127 45.100 -0.036 0.000 0.922 149 G HN 0.525 nan 8.290 nan 0.000 0.514 150 P HA 0.270 nan 4.420 nan 0.000 0.268 150 P C -0.133 177.155 177.300 -0.021 0.000 1.204 150 P CA -0.108 62.974 63.100 -0.030 0.000 0.768 150 P CB 0.634 32.322 31.700 -0.019 0.000 0.842 151 N N 1.786 120.465 118.700 -0.035 0.000 2.530 151 N HA 0.093 4.832 4.740 -0.001 0.000 0.277 151 N C -0.724 174.811 175.510 0.043 0.000 1.168 151 N CA -0.110 52.939 53.050 -0.001 0.000 0.979 151 N CB 0.435 38.899 38.487 -0.039 0.000 1.141 151 N HN 0.246 nan 8.380 nan 0.000 0.459 152 D N 1.724 122.203 120.400 0.132 0.000 2.414 152 D HA 0.132 4.771 4.640 -0.001 0.000 0.232 152 D C 0.106 176.419 176.300 0.022 0.000 1.070 152 D CA -0.239 53.807 54.000 0.076 0.000 0.839 152 D CB 1.052 41.947 40.800 0.158 0.000 1.079 152 D HN 0.606 nan 8.370 nan 0.000 0.521 153 E N 2.139 122.294 120.200 -0.074 0.000 2.333 153 E HA -0.085 4.264 4.350 -0.001 0.000 0.198 153 E C 1.558 178.048 176.600 -0.183 0.000 1.007 153 E CA 0.772 57.108 56.400 -0.107 0.000 0.845 153 E CB 0.286 29.926 29.700 -0.100 0.000 0.766 153 E HN 0.372 nan 8.360 nan 0.000 0.507 154 R N -1.095 119.219 120.500 -0.310 0.000 2.189 154 R HA -0.091 4.248 4.340 -0.001 0.000 0.223 154 R C 1.111 177.165 176.300 -0.409 0.000 1.092 154 R CA 0.891 56.720 56.100 -0.451 0.000 0.989 154 R CB 0.011 29.784 30.300 -0.879 0.000 0.876 154 R HN 0.203 nan 8.270 nan 0.000 0.457 155 F N -1.264 118.599 119.950 -0.144 0.000 2.343 155 F HA 0.323 4.850 4.527 -0.001 0.000 0.286 155 F C 1.442 176.933 175.800 -0.515 0.000 1.057 155 F CA 0.779 58.627 58.000 -0.254 0.000 1.365 155 F CB 0.065 38.988 39.000 -0.127 0.000 1.114 155 F HN 0.045 nan 8.300 nan 0.000 0.545 156 G N -1.199 107.349 108.800 -0.420 0.000 2.428 156 G HA2 0.227 4.186 3.960 -0.001 0.000 0.305 156 G HA3 0.227 4.186 3.960 -0.001 0.000 0.305 156 G C -1.844 172.887 174.900 -0.281 0.000 1.260 156 G CA -0.824 43.909 45.100 -0.611 0.000 0.853 156 G HN -0.178 nan 8.290 nan 0.000 0.480 157 D N -0.122 120.181 120.400 -0.162 0.000 2.348 157 D HA 0.361 5.000 4.640 -0.001 0.000 0.249 157 D C 1.339 177.665 176.300 0.044 0.000 1.110 157 D CA -0.653 53.335 54.000 -0.020 0.000 0.967 157 D CB 1.435 42.236 40.800 0.000 0.000 1.139 157 D HN 0.245 nan 8.370 nan 0.000 0.466 158 R N 0.258 120.668 120.500 -0.151 0.000 2.082 158 R HA -0.090 4.250 4.340 -0.001 0.000 0.234 158 R C 0.317 176.317 176.300 -0.500 0.000 1.136 158 R CA 1.199 57.009 56.100 -0.483 0.000 0.935 158 R CB -0.256 29.452 30.300 -0.986 0.000 0.842 158 R HN 0.382 nan 8.270 nan 0.000 0.430 159 F N 2.193 122.182 119.950 0.065 0.000 2.371 159 F HA 0.336 4.862 4.527 -0.001 0.000 0.343 159 F C -1.788 174.046 175.800 0.057 0.000 1.150 159 F CA -2.608 55.423 58.000 0.052 0.000 1.220 159 F CB 0.566 39.588 39.000 0.036 0.000 1.475 159 F HN -0.027 nan 8.300 nan 0.000 0.521 160 P HA 0.335 nan 4.420 nan 0.000 0.276 160 P C -0.309 177.059 177.300 0.114 0.000 1.230 160 P CA -0.214 62.972 63.100 0.143 0.000 0.776 160 P CB 1.406 33.208 31.700 0.170 0.000 0.888 161 A N 3.740 126.606 122.820 0.076 0.000 2.445 161 A HA 0.345 4.665 4.320 -0.001 0.000 0.242 161 A C 0.952 178.548 177.584 0.021 0.000 1.075 161 A CA -0.053 52.012 52.037 0.047 0.000 0.777 161 A CB -0.068 18.950 19.000 0.030 0.000 1.013 161 A HN 0.541 nan 8.150 nan 0.000 0.493 162 M N 1.996 121.597 119.600 0.003 0.000 2.300 162 M HA 0.028 4.508 4.480 -0.001 0.000 0.313 162 M C 1.671 177.921 176.300 -0.083 0.000 0.988 162 M CA 0.738 56.010 55.300 -0.046 0.000 1.012 162 M CB -0.619 31.962 32.600 -0.033 0.000 1.586 162 M HN 0.919 nan 8.290 nan 0.000 0.562 163 S N 1.081 116.757 115.700 -0.041 0.000 2.469 163 S HA -0.105 4.365 4.470 -0.001 0.000 0.238 163 S C 0.833 175.415 174.600 -0.029 0.000 0.998 163 S CA 1.392 59.573 58.200 -0.032 0.000 0.957 163 S CB -0.496 62.700 63.200 -0.007 0.000 0.764 163 S HN 0.545 nan 8.310 nan 0.000 0.514 164 D N -0.047 120.327 120.400 -0.043 0.000 2.650 164 D HA 0.470 5.109 4.640 -0.001 0.000 0.265 164 D C 1.092 177.342 176.300 -0.083 0.000 1.339 164 D CA 0.170 54.150 54.000 -0.033 0.000 0.816 164 D CB 0.069 40.859 40.800 -0.016 0.000 1.091 164 D HN 0.325 nan 8.370 nan 0.000 0.483 165 A N -0.113 122.593 122.820 -0.190 0.000 2.015 165 A HA -0.068 4.251 4.320 -0.001 0.000 0.219 165 A C 0.147 177.420 177.584 -0.518 0.000 1.163 165 A CA 0.618 52.420 52.037 -0.391 0.000 0.646 165 A CB -0.576 18.082 19.000 -0.570 0.000 0.806 165 A HN 0.274 nan 8.150 nan 0.000 0.448 166 Y N 0.795 121.107 120.300 0.019 0.000 2.595 166 Y HA 0.372 4.921 4.550 -0.001 0.000 0.336 166 Y C -0.055 175.860 175.900 0.026 0.000 0.996 166 Y CA -2.046 56.073 58.100 0.031 0.000 1.260 166 Y CB -0.236 38.232 38.460 0.013 0.000 1.108 166 Y HN 0.217 nan 8.280 nan 0.000 0.509 167 D N 2.191 122.664 120.400 0.123 0.000 3.139 167 D HA -0.168 4.471 4.640 -0.001 0.000 0.212 167 D C 1.555 177.881 176.300 0.043 0.000 1.084 167 D CA 0.727 54.765 54.000 0.063 0.000 0.777 167 D CB 0.743 41.574 40.800 0.052 0.000 1.156 167 D HN 0.603 nan 8.370 nan 0.000 0.537 168 R N 2.161 122.677 120.500 0.027 0.000 2.091 168 R HA -0.167 4.172 4.340 -0.001 0.000 0.238 168 R C 1.626 177.922 176.300 -0.007 0.000 1.136 168 R CA 1.856 57.966 56.100 0.017 0.000 0.959 168 R CB -0.103 30.206 30.300 0.015 0.000 0.856 168 R HN 0.512 nan 8.270 nan 0.000 0.437 169 T N 0.744 115.283 114.554 -0.025 0.000 2.777 169 T HA -0.075 4.274 4.350 -0.001 0.000 0.266 169 T C 1.695 176.338 174.700 -0.095 0.000 1.040 169 T CA 1.186 63.259 62.100 -0.046 0.000 1.141 169 T CB -0.006 68.837 68.868 -0.042 0.000 0.868 169 T HN 0.144 nan 8.240 nan 0.000 0.444 170 M N 0.854 120.353 119.600 -0.168 0.000 2.254 170 M HA 0.106 4.585 4.480 -0.001 0.000 0.265 170 M C 2.178 178.342 176.300 -0.227 0.000 1.066 170 M CA 1.166 56.252 55.300 -0.357 0.000 1.123 170 M CB -0.956 31.171 32.600 -0.788 0.000 1.388 170 M HN 0.175 nan 8.290 nan 0.000 0.425 171 R N -0.125 120.318 120.500 -0.094 0.000 2.092 171 R HA -0.102 4.237 4.340 -0.001 0.000 0.231 171 R C 2.217 178.528 176.300 0.017 0.000 1.119 171 R CA 1.107 57.198 56.100 -0.014 0.000 0.970 171 R CB -0.182 30.124 30.300 0.010 0.000 0.864 171 R HN 0.529 nan 8.270 nan 0.000 0.440 172 Q N -0.142 119.659 119.800 0.002 0.000 2.167 172 Q HA -0.122 4.217 4.340 -0.001 0.000 0.202 172 Q C 2.018 178.039 176.000 0.036 0.000 0.970 172 Q CA 1.245 57.060 55.803 0.021 0.000 0.855 172 Q CB 0.037 28.781 28.738 0.010 0.000 0.911 172 Q HN 0.291 nan 8.270 nan 0.000 0.438 173 R N 0.006 120.509 120.500 0.006 0.000 2.100 173 R HA 0.048 4.388 4.340 -0.001 0.000 0.220 173 R C 2.293 178.645 176.300 0.086 0.000 1.091 173 R CA 0.789 56.899 56.100 0.017 0.000 0.986 173 R CB -0.195 30.075 30.300 -0.050 0.000 0.888 173 R HN 0.157 nan 8.270 nan 0.000 0.444 174 A N 1.544 124.431 122.820 0.112 0.000 1.865 174 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 174 A C 2.132 179.978 177.584 0.438 0.000 1.191 174 A CA 1.308 53.547 52.037 0.337 0.000 0.623 174 A CB -0.733 18.536 19.000 0.449 0.000 0.826 174 A HN 0.183 nan 8.150 nan 0.000 0.444 175 L N -0.642 120.739 121.223 0.264 0.000 2.129 175 L HA -0.196 4.144 4.340 -0.001 0.000 0.212 175 L C 2.894 179.907 176.870 0.238 0.000 1.087 175 L CA 1.534 56.501 54.840 0.211 0.000 0.757 175 L CB -0.332 41.793 42.059 0.110 0.000 0.896 175 L HN 0.501 nan 8.230 nan 0.000 0.434 176 S N -1.126 114.692 115.700 0.196 0.000 2.348 176 S HA -0.143 4.326 4.470 -0.001 0.000 0.219 176 S C 1.991 176.707 174.600 0.194 0.000 1.033 176 S CA 1.640 59.935 58.200 0.159 0.000 0.974 176 S CB -0.116 63.144 63.200 0.100 0.000 0.868 176 S HN 0.408 nan 8.310 nan 0.000 0.459 177 T N 1.464 116.157 114.554 0.232 0.000 2.803 177 T HA -0.129 4.220 4.350 -0.001 0.000 0.269 177 T C 1.354 176.271 174.700 0.361 0.000 1.052 177 T CA 1.161 63.414 62.100 0.255 0.000 1.136 177 T CB -0.394 68.616 68.868 0.235 0.000 0.864 177 T HN 0.615 nan 8.240 nan 0.000 0.467 178 W N 2.450 123.915 121.300 0.276 0.000 2.374 178 W HA -0.068 4.592 4.660 -0.001 0.000 0.288 178 W C 1.649 178.183 176.519 0.026 0.000 1.218 178 W CA 0.922 58.323 57.345 0.093 0.000 1.245 178 W CB -0.140 29.290 29.460 -0.050 0.000 1.126 178 W HN 0.239 nan 8.180 nan 0.000 0.545 179 K N 0.393 120.918 120.400 0.208 0.000 2.148 179 K HA -0.231 4.088 4.320 -0.001 0.000 0.204 179 K C 1.983 178.579 176.600 -0.008 0.000 1.050 179 K CA 1.978 58.324 56.287 0.099 0.000 0.942 179 K CB -0.384 32.186 32.500 0.118 0.000 0.724 179 K HN 0.445 nan 8.250 nan 0.000 0.446 180 Q N 0.168 119.966 119.800 -0.004 0.000 2.230 180 Q HA 0.001 4.340 4.340 -0.001 0.000 0.202 180 Q C 1.944 177.883 176.000 -0.102 0.000 0.963 180 Q CA 0.776 56.560 55.803 -0.033 0.000 0.866 180 Q CB -0.112 28.626 28.738 0.000 0.000 0.931 180 Q HN 0.104 nan 8.270 nan 0.000 0.452 181 M N 0.601 120.084 119.600 -0.195 0.000 2.267 181 M HA -0.025 4.454 4.480 -0.001 0.000 0.263 181 M C 1.178 177.295 176.300 -0.304 0.000 1.063 181 M CA 1.553 56.667 55.300 -0.309 0.000 1.090 181 M CB -0.900 31.326 32.600 -0.622 0.000 1.392 181 M HN 0.643 nan 8.290 nan 0.000 0.422 182 G N 1.997 110.629 108.800 -0.279 0.000 2.246 182 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.273 182 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.273 182 G C -0.227 174.548 174.900 -0.210 0.000 1.055 182 G CA 0.006 44.993 45.100 -0.188 0.000 0.851 182 G HN 0.430 nan 8.290 nan 0.000 0.500 183 E N -0.882 119.124 120.200 -0.324 0.000 2.345 183 E HA 0.321 4.670 4.350 -0.001 0.000 0.259 183 E C 1.203 177.768 176.600 -0.058 0.000 1.117 183 E CA -0.671 55.583 56.400 -0.244 0.000 0.913 183 E CB 0.735 30.178 29.700 -0.428 0.000 1.057 183 E HN 0.286 nan 8.360 nan 0.000 0.432 184 Q N 0.799 120.593 119.800 -0.010 0.000 2.123 184 Q HA -0.042 4.297 4.340 -0.001 0.000 0.199 184 Q C 0.031 176.074 176.000 0.071 0.000 0.966 184 Q CA 1.411 57.228 55.803 0.024 0.000 0.845 184 Q CB 0.404 29.151 28.738 0.014 0.000 0.907 184 Q HN 0.228 nan 8.270 nan 0.000 0.439 185 R N 0.463 121.039 120.500 0.127 0.000 2.589 185 R HA 0.282 4.621 4.340 -0.001 0.000 0.293 185 R C -0.790 175.654 176.300 0.239 0.000 0.963 185 R CA -0.732 55.446 56.100 0.131 0.000 0.905 185 R CB 1.428 31.772 30.300 0.073 0.000 1.144 185 R HN 0.040 nan 8.270 nan 0.000 0.459 186 E N 1.269 121.539 120.200 0.117 0.000 2.408 186 E HA 0.011 4.361 4.350 -0.001 0.000 0.259 186 E C -0.883 175.524 176.600 -0.320 0.000 1.110 186 E CA -0.360 56.070 56.400 0.049 0.000 0.929 186 E CB 0.537 30.240 29.700 0.005 0.000 0.971 186 E HN 0.229 nan 8.360 nan 0.000 0.438 187 L N 4.395 125.127 121.223 -0.818 0.000 2.385 187 L HA 0.124 4.463 4.340 -0.001 0.000 0.281 187 L C -0.512 176.037 176.870 -0.536 0.000 1.106 187 L CA 0.114 54.267 54.840 -1.144 0.000 0.856 187 L CB 0.256 41.406 42.059 -1.516 0.000 1.186 187 L HN 0.399 nan 8.230 nan 0.000 0.453 188 Q N 4.010 123.522 119.800 -0.479 0.000 2.443 188 Q HA 0.273 4.613 4.340 -0.001 0.000 0.232 188 Q C -0.478 175.399 176.000 -0.204 0.000 1.026 188 Q CA 0.101 55.696 55.803 -0.348 0.000 0.924 188 Q CB 0.929 29.225 28.738 -0.736 0.000 1.256 188 Q HN 0.713 nan 8.270 nan 0.000 0.519 189 E N -1.221 118.960 120.200 -0.032 0.000 2.335 189 E HA 0.616 4.965 4.350 -0.001 0.000 0.280 189 E C -1.148 175.530 176.600 0.129 0.000 0.918 189 E CA -0.372 56.039 56.400 0.018 0.000 0.765 189 E CB 1.537 31.233 29.700 -0.006 0.000 1.218 189 E HN 0.720 nan 8.360 nan 0.000 0.425 190 G N 1.192 110.052 108.800 0.099 0.000 2.325 190 G HA2 0.230 4.190 3.960 -0.001 0.000 0.295 190 G HA3 0.230 4.190 3.960 -0.001 0.000 0.295 190 G C -1.259 173.676 174.900 0.058 0.000 1.274 190 G CA -0.616 44.549 45.100 0.108 0.000 0.857 190 G HN 0.358 nan 8.290 nan 0.000 0.499 191 T N 0.635 115.223 114.554 0.057 0.000 2.799 191 T HA 0.464 4.813 4.350 -0.001 0.000 0.286 191 T C -0.964 173.808 174.700 0.120 0.000 0.973 191 T CA 0.055 62.194 62.100 0.065 0.000 1.035 191 T CB 1.124 70.020 68.868 0.047 0.000 0.932 191 T HN 0.473 nan 8.240 nan 0.000 0.469 192 Y N 3.905 124.212 120.300 0.011 0.000 2.336 192 Y HA 0.493 5.042 4.550 -0.001 0.000 0.335 192 Y C -0.218 175.716 175.900 0.057 0.000 1.046 192 Y CA -0.532 57.586 58.100 0.030 0.000 1.198 192 Y CB 0.624 39.094 38.460 0.016 0.000 1.182 192 Y HN 0.404 nan 8.280 nan 0.000 0.502 193 V N 9.163 128.864 119.914 -0.355 0.000 2.394 193 V HA 0.333 4.453 4.120 -0.001 0.000 0.282 193 V C -0.481 175.257 176.094 -0.592 0.000 1.031 193 V CA -0.811 61.303 62.300 -0.310 0.000 0.881 193 V CB 1.200 32.918 31.823 -0.174 0.000 0.982 193 V HN 0.914 nan 8.190 nan 0.000 0.451 194 M N 8.326 127.732 119.600 -0.323 0.000 2.088 194 M HA 0.485 4.964 4.480 -0.001 0.000 0.346 194 M C -0.826 175.414 176.300 -0.100 0.000 1.111 194 M CA -0.555 54.619 55.300 -0.210 0.000 1.017 194 M CB 1.222 33.826 32.600 0.008 0.000 1.568 194 M HN 0.661 nan 8.290 nan 0.000 0.445 195 V N 2.737 122.604 119.914 -0.078 0.000 2.713 195 V HA 0.708 4.827 4.120 -0.001 0.000 0.307 195 V C 0.746 176.876 176.094 0.059 0.000 1.052 195 V CA -0.260 62.033 62.300 -0.012 0.000 0.967 195 V CB 1.035 32.839 31.823 -0.031 0.000 1.019 195 V HN 0.930 nan 8.190 nan 0.000 0.459 196 A N 2.553 125.421 122.820 0.081 0.000 2.066 196 A HA 0.434 4.753 4.320 -0.001 0.000 0.218 196 A C 1.800 179.509 177.584 0.210 0.000 1.157 196 A CA 1.250 53.367 52.037 0.134 0.000 0.670 196 A CB -1.277 17.788 19.000 0.109 0.000 0.804 196 A HN 2.679 nan 8.150 nan 0.000 0.453 197 G N -0.403 108.490 108.800 0.156 0.000 2.622 197 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.272 197 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.272 197 G C -0.872 174.109 174.900 0.135 0.000 1.308 197 G CA 0.212 45.399 45.100 0.145 0.000 0.919 197 G HN 0.401 nan 8.290 nan 0.000 0.565 198 P HA 0.158 nan 4.420 nan 0.000 0.245 198 P C 1.166 178.449 177.300 -0.028 0.000 1.199 198 P CA 1.032 64.053 63.100 -0.133 0.000 0.807 198 P CB 0.031 31.552 31.700 -0.299 0.000 1.002 199 S N -0.018 115.697 115.700 0.025 0.000 2.559 199 S HA 0.071 4.540 4.470 -0.001 0.000 0.282 199 S C -0.051 174.708 174.600 0.265 0.000 1.336 199 S CA -0.209 58.031 58.200 0.067 0.000 1.037 199 S CB -0.349 62.882 63.200 0.052 0.000 0.853 199 S HN -0.138 nan 8.310 nan 0.000 0.523 200 F N 1.185 121.108 119.950 -0.046 0.000 2.380 200 F HA 0.484 5.010 4.527 -0.001 0.000 0.321 200 F C 0.906 176.694 175.800 -0.021 0.000 1.103 200 F CA -1.144 56.835 58.000 -0.035 0.000 1.067 200 F CB 0.556 39.535 39.000 -0.034 0.000 1.265 200 F HN 0.552 nan 8.300 nan 0.000 0.517 201 Q N 0.318 120.164 119.800 0.076 0.000 2.395 201 Q HA 0.174 4.513 4.340 -0.001 0.000 0.271 201 Q C 0.322 176.352 176.000 0.049 0.000 1.026 201 Q CA 0.054 55.869 55.803 0.019 0.000 0.900 201 Q CB 0.265 28.967 28.738 -0.061 0.000 1.266 201 Q HN 0.704 nan 8.270 nan 0.000 0.430 202 T N -2.222 112.354 114.554 0.037 0.000 2.874 202 T HA 0.296 4.645 4.350 -0.001 0.000 0.281 202 T C 1.169 175.867 174.700 -0.002 0.000 0.994 202 T CA -0.691 61.435 62.100 0.044 0.000 1.015 202 T CB 0.654 69.562 68.868 0.065 0.000 1.028 202 T HN 0.232 nan 8.240 nan 0.000 0.523 203 V N 2.259 122.156 119.914 -0.028 0.000 2.233 203 V HA -0.163 3.956 4.120 -0.001 0.000 0.247 203 V C 3.173 179.185 176.094 -0.138 0.000 1.050 203 V CA 2.637 64.834 62.300 -0.172 0.000 1.010 203 V CB -1.697 29.820 31.823 -0.509 0.000 0.637 203 V HN 1.106 nan 8.190 nan 0.000 0.444 204 A N -0.434 122.355 122.820 -0.052 0.000 1.915 204 A HA -0.363 3.957 4.320 -0.001 0.000 0.220 204 A C 2.115 179.691 177.584 -0.014 0.000 1.198 204 A CA 2.598 54.637 52.037 0.003 0.000 0.647 204 A CB -0.668 18.381 19.000 0.082 0.000 0.825 204 A HN 0.706 nan 8.150 nan 0.000 0.456 205 E N -1.321 118.874 120.200 -0.007 0.000 2.072 205 E HA -0.176 4.173 4.350 -0.001 0.000 0.191 205 E C 2.145 178.721 176.600 -0.040 0.000 0.985 205 E CA 1.039 57.431 56.400 -0.014 0.000 0.801 205 E CB -0.485 29.213 29.700 -0.002 0.000 0.750 205 E HN 0.760 nan 8.360 nan 0.000 0.452 206 C N 1.646 120.911 119.300 -0.058 0.000 2.403 206 C HA -0.131 4.328 4.460 -0.001 0.000 0.277 206 C C 2.504 177.446 174.990 -0.080 0.000 1.248 206 C CA 0.835 59.805 59.018 -0.080 0.000 1.762 206 C CB -0.861 26.823 27.740 -0.094 0.000 2.014 206 C HN 0.307 nan 8.230 nan 0.000 0.486 207 R N 0.396 120.849 120.500 -0.078 0.000 2.148 207 R HA -0.070 4.269 4.340 -0.001 0.000 0.227 207 R C 2.268 178.540 176.300 -0.046 0.000 1.103 207 R CA 1.661 57.719 56.100 -0.069 0.000 0.983 207 R CB -0.580 29.678 30.300 -0.071 0.000 0.874 207 R HN 0.730 nan 8.270 nan 0.000 0.451 208 V N -0.447 119.446 119.914 -0.034 0.000 2.255 208 V HA -0.163 3.956 4.120 -0.001 0.000 0.243 208 V C 2.037 178.117 176.094 -0.024 0.000 1.038 208 V CA 1.248 63.536 62.300 -0.020 0.000 1.008 208 V CB -0.678 31.142 31.823 -0.005 0.000 0.645 208 V HN 0.002 nan 8.190 nan 0.000 0.449 209 L N 0.565 121.768 121.223 -0.034 0.000 2.054 209 L HA -0.296 4.043 4.340 -0.001 0.000 0.220 209 L C 2.856 179.693 176.870 -0.055 0.000 1.081 209 L CA 2.642 57.454 54.840 -0.046 0.000 0.780 209 L CB -1.564 40.452 42.059 -0.072 0.000 0.893 209 L HN 0.520 nan 8.230 nan 0.000 0.438 210 Q N -1.003 118.758 119.800 -0.066 0.000 2.030 210 Q HA -0.245 4.094 4.340 -0.001 0.000 0.204 210 Q C 2.290 178.259 176.000 -0.052 0.000 0.986 210 Q CA 1.918 57.678 55.803 -0.072 0.000 0.843 210 Q CB -0.162 28.528 28.738 -0.080 0.000 0.904 210 Q HN 0.424 nan 8.270 nan 0.000 0.420 211 K N 0.040 120.417 120.400 -0.039 0.000 2.113 211 K HA -0.162 4.158 4.320 -0.001 0.000 0.208 211 K C 1.385 177.976 176.600 -0.014 0.000 1.047 211 K CA 0.831 57.103 56.287 -0.026 0.000 0.928 211 K CB -0.054 32.435 32.500 -0.019 0.000 0.716 211 K HN 0.069 nan 8.250 nan 0.000 0.446 212 L N 0.172 121.391 121.223 -0.006 0.000 2.749 212 L HA 0.017 4.356 4.340 -0.001 0.000 0.245 212 L C 1.349 178.224 176.870 0.008 0.000 1.156 212 L CA 1.363 56.212 54.840 0.015 0.000 0.890 212 L CB -0.859 41.221 42.059 0.036 0.000 1.036 212 L HN 0.474 nan 8.230 nan 0.000 0.441 213 G N -1.424 107.368 108.800 -0.015 0.000 2.184 213 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.264 213 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.264 213 G C 0.698 175.576 174.900 -0.035 0.000 0.975 213 G CA 0.281 45.367 45.100 -0.023 0.000 0.642 213 G HN 0.739 nan 8.290 nan 0.000 0.536 214 A N 0.173 122.970 122.820 -0.038 0.000 2.520 214 A HA 0.501 4.820 4.320 -0.001 0.000 0.245 214 A C 1.129 178.654 177.584 -0.098 0.000 1.072 214 A CA 0.910 52.916 52.037 -0.052 0.000 0.761 214 A CB 0.279 19.241 19.000 -0.064 0.000 1.004 214 A HN 0.227 nan 8.150 nan 0.000 0.499 215 D N 0.711 121.055 120.400 -0.094 0.000 2.327 215 D HA 0.328 4.968 4.640 -0.001 0.000 0.205 215 D C 0.460 176.663 176.300 -0.161 0.000 0.989 215 D CA 1.582 55.457 54.000 -0.208 0.000 0.873 215 D CB 0.460 41.152 40.800 -0.180 0.000 0.955 215 D HN 0.736 nan 8.370 nan 0.000 0.515 216 A N 0.351 123.159 122.820 -0.021 0.000 2.540 216 A HA 0.494 4.813 4.320 -0.001 0.000 0.297 216 A C -1.362 176.165 177.584 -0.096 0.000 1.056 216 A CA -0.566 51.492 52.037 0.036 0.000 0.700 216 A CB 1.845 20.986 19.000 0.235 0.000 1.280 216 A HN -0.072 nan 8.150 nan 0.000 0.398 217 V N 1.410 121.235 119.914 -0.147 0.000 2.667 217 V HA 0.993 5.112 4.120 -0.001 0.000 0.308 217 V C 0.315 176.256 176.094 -0.255 0.000 1.048 217 V CA 0.768 62.888 62.300 -0.300 0.000 0.928 217 V CB 1.828 33.508 31.823 -0.239 0.000 1.004 217 V HN 2.085 nan 8.190 nan 0.000 0.444 218 G N 4.344 112.913 108.800 -0.386 0.000 2.548 218 G HA2 0.426 4.386 3.960 -0.001 0.000 0.301 218 G HA3 0.426 4.386 3.960 -0.001 0.000 0.301 218 G C -0.918 174.010 174.900 0.048 0.000 1.349 218 G CA -0.539 44.549 45.100 -0.020 0.000 0.792 218 G HN 0.720 nan 8.290 nan 0.000 0.481 219 M N 1.303 121.066 119.600 0.271 0.000 2.785 219 M HA 0.382 4.861 4.480 -0.001 0.000 0.374 219 M C 0.382 176.888 176.300 0.344 0.000 1.221 219 M CA -0.354 55.124 55.300 0.296 0.000 0.912 219 M CB 0.751 33.601 32.600 0.417 0.000 1.355 219 M HN 0.608 nan 8.290 nan 0.000 0.513 220 S N -2.320 113.608 115.700 0.380 0.000 2.790 220 S HA 0.743 5.213 4.470 -0.001 0.000 0.292 220 S C 0.380 175.073 174.600 0.155 0.000 1.197 220 S CA 0.293 58.634 58.200 0.235 0.000 0.851 220 S CB 2.004 65.331 63.200 0.212 0.000 1.217 220 S HN 0.281 nan 8.310 nan 0.000 0.526 221 T N -0.169 114.384 114.554 -0.002 0.000 13.332 221 T HA -0.265 4.084 4.350 -0.001 0.000 0.417 221 T C 1.353 176.006 174.700 -0.078 0.000 1.456 221 T CA 1.393 63.435 62.100 -0.097 0.000 2.379 221 T CB -2.256 66.415 68.868 -0.328 0.000 2.783 221 T HN 1.104 nan 8.240 nan 0.000 0.576 222 V N 3.412 123.286 119.914 -0.066 0.000 2.250 222 V HA -0.198 3.921 4.120 -0.001 0.000 0.250 222 V C -0.180 175.818 176.094 -0.159 0.000 1.060 222 V CA 2.963 65.127 62.300 -0.226 0.000 1.030 222 V CB -1.736 29.872 31.823 -0.358 0.000 0.643 222 V HN 0.437 nan 8.190 nan 0.000 0.445 223 P HA -0.188 nan 4.420 nan 0.000 0.215 223 P C 1.604 178.858 177.300 -0.077 0.000 1.163 223 P CA 1.675 64.731 63.100 -0.074 0.000 0.894 223 P CB -0.034 31.634 31.700 -0.053 0.000 0.791 224 E N -0.805 119.351 120.200 -0.072 0.000 2.058 224 E HA -0.141 4.208 4.350 -0.001 0.000 0.194 224 E C 2.037 178.602 176.600 -0.058 0.000 0.997 224 E CA 1.189 57.548 56.400 -0.067 0.000 0.801 224 E CB -1.100 28.570 29.700 -0.050 0.000 0.746 224 E HN -0.011 nan 8.360 nan 0.000 0.450 225 V N 0.998 120.881 119.914 -0.051 0.000 2.255 225 V HA -0.283 3.837 4.120 -0.001 0.000 0.247 225 V C 2.215 178.279 176.094 -0.049 0.000 1.051 225 V CA 1.758 64.030 62.300 -0.046 0.000 1.018 225 V CB -0.455 31.358 31.823 -0.017 0.000 0.641 225 V HN 0.284 nan 8.190 nan 0.000 0.445 226 I N 0.527 121.073 120.570 -0.039 0.000 2.151 226 I HA -0.251 3.918 4.170 -0.001 0.000 0.243 226 I C 2.493 178.590 176.117 -0.033 0.000 1.080 226 I CA 2.179 63.468 61.300 -0.018 0.000 1.339 226 I CB -0.425 37.560 38.000 -0.024 0.000 1.039 226 I HN 0.409 nan 8.210 nan 0.000 0.409 227 V N -0.847 119.025 119.914 -0.070 0.000 2.719 227 V HA -0.051 4.068 4.120 -0.001 0.000 0.252 227 V C 2.492 178.539 176.094 -0.078 0.000 1.065 227 V CA 1.339 63.581 62.300 -0.096 0.000 1.086 227 V CB -0.759 30.958 31.823 -0.177 0.000 0.700 227 V HN 0.305 nan 8.190 nan 0.000 0.467 228 A N 1.228 124.008 122.820 -0.067 0.000 1.865 228 A HA -0.177 4.142 4.320 -0.001 0.000 0.217 228 A C 2.368 179.929 177.584 -0.039 0.000 1.191 228 A CA 2.079 54.089 52.037 -0.046 0.000 0.623 228 A CB -0.639 18.349 19.000 -0.022 0.000 0.826 228 A HN 0.514 nan 8.150 nan 0.000 0.444 229 R N -0.902 119.579 120.500 -0.032 0.000 2.096 229 R HA -0.128 4.211 4.340 -0.001 0.000 0.235 229 R C 2.131 178.431 176.300 -0.000 0.000 1.127 229 R CA 1.449 57.533 56.100 -0.026 0.000 0.968 229 R CB -1.293 28.984 30.300 -0.038 0.000 0.861 229 R HN 0.861 nan 8.270 nan 0.000 0.440 230 H N -0.060 118.958 119.070 -0.086 0.000 2.353 230 H HA -0.136 4.419 4.556 -0.001 0.000 0.298 230 H C 1.335 176.602 175.328 -0.102 0.000 1.103 230 H CA 1.829 57.825 56.048 -0.086 0.000 1.293 230 H CB 0.256 29.954 29.762 -0.107 0.000 1.372 230 H HN 0.149 nan 8.280 nan 0.000 0.501 231 C N 0.071 119.269 119.300 -0.170 0.000 2.500 231 C HA 0.171 4.630 4.460 -0.001 0.000 0.273 231 C C 1.771 176.633 174.990 -0.214 0.000 1.428 231 C CA 0.818 59.648 59.018 -0.313 0.000 1.766 231 C CB -0.618 26.893 27.740 -0.381 0.000 1.817 231 C HN 0.892 nan 8.230 nan 0.000 0.543 232 G N 0.227 108.965 108.800 -0.105 0.000 2.137 232 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.237 232 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.237 232 G C -0.242 174.666 174.900 0.013 0.000 1.002 232 G CA -0.281 44.796 45.100 -0.038 0.000 0.702 232 G HN 0.359 nan 8.290 nan 0.000 0.515 233 L N 0.344 121.578 121.223 0.017 0.000 2.417 233 L HA 0.477 4.817 4.340 -0.001 0.000 0.268 233 L C 1.320 178.216 176.870 0.042 0.000 1.158 233 L CA -0.298 54.576 54.840 0.056 0.000 0.819 233 L CB 0.741 42.840 42.059 0.066 0.000 1.112 233 L HN 0.337 nan 8.230 nan 0.000 0.458 234 R N 1.541 122.081 120.500 0.067 0.000 2.438 234 R HA 0.527 4.866 4.340 -0.001 0.000 0.287 234 R C -1.401 174.968 176.300 0.117 0.000 1.077 234 R CA -0.297 55.853 56.100 0.083 0.000 1.034 234 R CB 0.669 31.029 30.300 0.100 0.000 0.993 234 R HN 0.454 nan 8.270 nan 0.000 0.459 235 V N 6.181 126.169 119.914 0.123 0.000 2.709 235 V HA 0.583 4.702 4.120 -0.001 0.000 0.308 235 V C -0.747 175.537 176.094 0.317 0.000 1.062 235 V CA -0.617 61.763 62.300 0.132 0.000 0.901 235 V CB 1.533 33.350 31.823 -0.010 0.000 1.003 235 V HN 0.798 nan 8.190 nan 0.000 0.425 236 F N 1.434 121.420 119.950 0.060 0.000 2.711 236 F HA 1.038 5.564 4.527 -0.001 0.000 0.313 236 F C -0.087 175.670 175.800 -0.072 0.000 1.141 236 F CA -0.432 57.590 58.000 0.037 0.000 0.941 236 F CB 1.928 40.899 39.000 -0.047 0.000 1.349 236 F HN 0.836 nan 8.300 nan 0.000 0.464 237 G N 0.193 108.779 108.800 -0.357 0.000 2.506 237 G HA2 0.600 4.559 3.960 -0.001 0.000 0.292 237 G HA3 0.600 4.559 3.960 -0.001 0.000 0.292 237 G C -2.567 171.858 174.900 -0.792 0.000 1.425 237 G CA -1.003 43.792 45.100 -0.508 0.000 0.788 237 G HN 0.690 nan 8.290 nan 0.000 0.490 238 F N -0.247 119.663 119.950 -0.068 0.000 2.601 238 F HA 0.712 5.238 4.527 -0.001 0.000 0.309 238 F C 0.299 176.059 175.800 -0.068 0.000 1.089 238 F CA -0.833 57.144 58.000 -0.040 0.000 0.940 238 F CB 2.825 41.846 39.000 0.036 0.000 1.273 238 F HN 0.368 nan 8.300 nan 0.000 0.450 239 S N 2.191 117.965 115.700 0.124 0.000 2.454 239 S HA 0.578 5.047 4.470 -0.001 0.000 0.306 239 S C -1.193 173.459 174.600 0.087 0.000 1.100 239 S CA -0.498 57.755 58.200 0.089 0.000 1.087 239 S CB 1.425 64.700 63.200 0.124 0.000 1.019 239 S HN 0.493 nan 8.310 nan 0.000 0.480 240 L N 5.235 126.507 121.223 0.081 0.000 2.260 240 L HA 0.456 4.795 4.340 -0.001 0.000 0.289 240 L C -0.771 176.133 176.870 0.057 0.000 1.057 240 L CA -0.256 54.614 54.840 0.050 0.000 0.811 240 L CB 0.307 42.398 42.059 0.053 0.000 1.184 240 L HN 0.487 nan 8.230 nan 0.000 0.429 241 I N 5.505 126.092 120.570 0.029 0.000 2.389 241 I HA 0.069 4.238 4.170 -0.001 0.000 0.295 241 I C 1.499 177.648 176.117 0.053 0.000 1.117 241 I CA 0.226 61.560 61.300 0.056 0.000 1.317 241 I CB 0.016 38.046 38.000 0.050 0.000 1.431 241 I HN 0.780 nan 8.210 nan 0.000 0.521 242 T N 1.097 115.691 114.554 0.066 0.000 3.054 242 T HA 0.067 4.416 4.350 -0.001 0.000 0.259 242 T C 0.426 175.164 174.700 0.064 0.000 1.092 242 T CA 0.074 62.212 62.100 0.065 0.000 1.121 242 T CB 0.200 69.115 68.868 0.078 0.000 0.912 242 T HN 0.657 nan 8.240 nan 0.000 0.489 243 D N -0.271 120.167 120.400 0.063 0.000 2.623 243 D HA 0.207 4.847 4.640 -0.001 0.000 0.241 243 D C -1.651 174.677 176.300 0.047 0.000 1.241 243 D CA -0.819 53.216 54.000 0.057 0.000 0.788 243 D CB 1.613 42.454 40.800 0.070 0.000 1.413 243 D HN 0.049 nan 8.370 nan 0.000 0.429 244 K N 1.086 121.512 120.400 0.043 0.000 2.316 244 K HA 0.350 4.669 4.320 -0.001 0.000 0.289 244 K C 0.494 177.097 176.600 0.005 0.000 1.070 244 K CA -0.735 55.569 56.287 0.029 0.000 0.928 244 K CB 1.543 34.062 32.500 0.031 0.000 1.039 244 K HN 0.403 nan 8.250 nan 0.000 0.480 245 V N 1.811 121.711 119.914 -0.024 0.000 2.740 245 V HA 0.160 4.279 4.120 -0.001 0.000 0.303 245 V C 0.335 176.405 176.094 -0.041 0.000 1.054 245 V CA -0.632 61.641 62.300 -0.045 0.000 1.106 245 V CB 0.318 32.086 31.823 -0.091 0.000 0.957 245 V HN 0.472 nan 8.190 nan 0.000 0.486 246 I N 6.227 126.777 120.570 -0.034 0.000 2.379 246 I HA 0.198 4.367 4.170 -0.001 0.000 0.290 246 I C 0.842 176.906 176.117 -0.088 0.000 1.063 246 I CA -0.002 61.271 61.300 -0.045 0.000 1.351 246 I CB 0.986 38.972 38.000 -0.024 0.000 1.410 246 I HN 0.959 nan 8.210 nan 0.000 0.505 247 M N 3.681 123.222 119.600 -0.099 0.000 2.475 247 M HA 0.347 4.826 4.480 -0.001 0.000 0.261 247 M C -0.926 175.264 176.300 -0.184 0.000 1.177 247 M CA -0.222 54.999 55.300 -0.131 0.000 0.979 247 M CB -0.297 32.241 32.600 -0.103 0.000 1.482 247 M HN 0.540 nan 8.290 nan 0.000 0.484 248 D N -2.652 117.618 120.400 -0.217 0.000 2.692 248 D HA 0.208 4.847 4.640 -0.001 0.000 0.290 248 D C -0.386 175.740 176.300 -0.289 0.000 1.281 248 D CA -0.787 53.025 54.000 -0.314 0.000 0.804 248 D CB 0.418 41.128 40.800 -0.150 0.000 1.331 248 D HN -0.009 nan 8.370 nan 0.000 0.432 249 Y N -0.360 119.940 120.300 0.001 0.000 2.365 249 Y HA 0.111 4.660 4.550 -0.001 0.000 0.293 249 Y C 2.328 178.230 175.900 0.003 0.000 1.119 249 Y CA 0.917 59.018 58.100 0.002 0.000 1.203 249 Y CB -0.260 38.201 38.460 0.002 0.000 1.026 249 Y HN 0.635 nan 8.280 nan 0.000 0.549 250 E N 0.352 120.629 120.200 0.128 0.000 2.049 250 E HA -0.215 4.134 4.350 -0.001 0.000 0.198 250 E C 1.933 178.562 176.600 0.048 0.000 1.007 250 E CA 1.990 58.434 56.400 0.074 0.000 0.809 250 E CB -0.106 29.622 29.700 0.047 0.000 0.749 250 E HN 0.355 nan 8.360 nan 0.000 0.450 251 S N 0.417 116.132 115.700 0.024 0.000 2.481 251 S HA -0.093 4.376 4.470 -0.001 0.000 0.231 251 S C 1.675 176.288 174.600 0.023 0.000 0.996 251 S CA 0.338 58.546 58.200 0.013 0.000 0.942 251 S CB -0.125 63.071 63.200 -0.007 0.000 0.768 251 S HN 0.222 nan 8.310 nan 0.000 0.520 252 L N 2.182 123.428 121.223 0.039 0.000 2.017 252 L HA -0.037 4.302 4.340 -0.001 0.000 0.208 252 L C 2.089 178.992 176.870 0.056 0.000 1.073 252 L CA 1.850 56.724 54.840 0.057 0.000 0.745 252 L CB -0.659 41.465 42.059 0.109 0.000 0.894 252 L HN 0.076 nan 8.230 nan 0.000 0.432 253 E N -0.434 119.803 120.200 0.061 0.000 2.153 253 E HA -0.213 4.136 4.350 -0.001 0.000 0.194 253 E C 2.012 178.631 176.600 0.032 0.000 0.988 253 E CA 1.077 57.504 56.400 0.045 0.000 0.811 253 E CB -0.054 29.672 29.700 0.043 0.000 0.746 253 E HN 0.336 nan 8.360 nan 0.000 0.466 254 K N 0.032 120.450 120.400 0.030 0.000 2.525 254 K HA 0.154 4.474 4.320 -0.001 0.000 0.192 254 K C 0.038 176.650 176.600 0.021 0.000 1.029 254 K CA 0.210 56.511 56.287 0.022 0.000 1.029 254 K CB 0.248 32.760 32.500 0.020 0.000 0.814 254 K HN 0.057 nan 8.250 nan 0.000 0.503 255 A N 0.738 123.572 122.820 0.024 0.000 2.546 255 A HA 0.263 4.582 4.320 -0.001 0.000 0.243 255 A C 0.672 178.268 177.584 0.019 0.000 1.063 255 A CA 0.944 52.995 52.037 0.022 0.000 0.757 255 A CB -0.206 18.809 19.000 0.026 0.000 0.991 255 A HN 0.528 nan 8.150 nan 0.000 0.503 256 N N 0.007 118.717 118.700 0.017 0.000 3.342 256 N HA 0.384 5.123 4.740 -0.001 0.000 0.211 256 N C 1.018 176.535 175.510 0.012 0.000 1.380 256 N CA 0.768 53.826 53.050 0.014 0.000 1.192 256 N CB -0.234 38.261 38.487 0.013 0.000 1.060 256 N HN 1.471 nan 8.380 nan 0.000 0.743 257 H N 0.356 119.434 119.070 0.012 0.000 2.768 257 H HA 0.642 5.197 4.556 -0.001 0.000 0.228 257 H C -0.179 175.157 175.328 0.013 0.000 1.812 257 H CA 0.327 56.382 56.048 0.011 0.000 1.273 257 H CB -0.726 29.042 29.762 0.011 0.000 1.631 257 H HN 0.764 nan 8.280 nan 0.000 0.526 258 E N 1.613 121.821 120.200 0.014 0.000 2.238 258 E HA 0.459 4.808 4.350 -0.001 0.000 0.267 258 E C -0.969 175.640 176.600 0.015 0.000 0.887 258 E CA -0.727 55.684 56.400 0.018 0.000 0.769 258 E CB 1.276 30.990 29.700 0.022 0.000 1.187 258 E HN 0.800 nan 8.360 nan 0.000 0.416 259 E N 2.647 122.858 120.200 0.019 0.000 2.307 259 E HA 0.160 4.510 4.350 -0.001 0.000 0.280 259 E C -1.054 175.564 176.600 0.030 0.000 0.900 259 E CA -0.790 55.619 56.400 0.015 0.000 0.790 259 E CB 1.420 31.123 29.700 0.004 0.000 1.261 259 E HN 0.228 nan 8.360 nan 0.000 0.405 260 V N 4.655 124.596 119.914 0.045 0.000 2.399 260 V HA -0.036 4.083 4.120 -0.001 0.000 0.245 260 V C 0.734 176.866 176.094 0.063 0.000 1.089 260 V CA 0.478 62.827 62.300 0.082 0.000 1.196 260 V CB -0.938 30.986 31.823 0.168 0.000 1.221 260 V HN 0.617 nan 8.190 nan 0.000 0.482 261 L N 4.349 125.603 121.223 0.051 0.000 2.475 261 L HA 0.651 4.990 4.340 -0.001 0.000 0.253 261 L C 1.016 177.917 176.870 0.052 0.000 1.198 261 L CA 0.114 54.977 54.840 0.039 0.000 0.814 261 L CB 0.892 42.968 42.059 0.029 0.000 1.134 261 L HN 0.599 nan 8.230 nan 0.000 0.478 262 A N 1.790 124.636 122.820 0.043 0.000 2.327 262 A HA 0.554 4.874 4.320 -0.001 0.000 0.255 262 A C 0.086 177.698 177.584 0.047 0.000 1.099 262 A CA -0.021 52.046 52.037 0.050 0.000 0.801 262 A CB -0.095 18.930 19.000 0.041 0.000 1.062 262 A HN 0.945 nan 8.150 nan 0.000 0.496 263 A N 0.600 123.451 122.820 0.052 0.000 2.563 263 A HA 0.424 4.744 4.320 -0.001 0.000 0.256 263 A C 1.100 178.704 177.584 0.035 0.000 1.056 263 A CA 0.406 52.470 52.037 0.045 0.000 0.775 263 A CB -1.097 17.931 19.000 0.047 0.000 0.973 263 A HN 2.041 nan 8.150 nan 0.000 0.516 264 G N 2.680 111.498 108.800 0.031 0.000 2.138 264 G HA2 0.056 4.015 3.960 -0.001 0.000 0.244 264 G HA3 0.056 4.015 3.960 -0.001 0.000 0.244 264 G C 0.816 175.729 174.900 0.022 0.000 1.166 264 G CA 0.128 45.243 45.100 0.024 0.000 0.902 264 G HN 0.894 nan 8.290 nan 0.000 0.460 265 K N 1.575 121.986 120.400 0.019 0.000 2.152 265 K HA -0.170 4.149 4.320 -0.001 0.000 0.206 265 K C 2.578 179.187 176.600 0.015 0.000 1.048 265 K CA 1.697 57.995 56.287 0.017 0.000 0.933 265 K CB 0.034 32.542 32.500 0.014 0.000 0.721 265 K HN 0.662 nan 8.250 nan 0.000 0.447 266 Q N -0.117 119.690 119.800 0.013 0.000 2.123 266 Q HA -0.060 4.279 4.340 -0.001 0.000 0.199 266 Q C 2.212 178.220 176.000 0.013 0.000 0.966 266 Q CA 1.121 56.930 55.803 0.010 0.000 0.845 266 Q CB -0.059 28.683 28.738 0.007 0.000 0.907 266 Q HN 0.337 nan 8.270 nan 0.000 0.439 267 A N 1.300 124.131 122.820 0.017 0.000 1.877 267 A HA -0.123 4.197 4.320 -0.001 0.000 0.216 267 A C 2.322 179.921 177.584 0.025 0.000 1.186 267 A CA 1.579 53.629 52.037 0.022 0.000 0.620 267 A CB -0.804 18.210 19.000 0.022 0.000 0.822 267 A HN 0.385 nan 8.150 nan 0.000 0.443 268 A N -1.202 121.634 122.820 0.026 0.000 1.908 268 A HA -0.222 4.097 4.320 -0.001 0.000 0.218 268 A C 2.145 179.744 177.584 0.025 0.000 1.181 268 A CA 2.156 54.210 52.037 0.028 0.000 0.627 268 A CB -0.492 18.525 19.000 0.028 0.000 0.818 268 A HN 0.511 nan 8.150 nan 0.000 0.445 269 Q N -0.244 119.568 119.800 0.020 0.000 2.123 269 Q HA -0.109 4.231 4.340 -0.001 0.000 0.199 269 Q C 1.999 178.012 176.000 0.021 0.000 0.966 269 Q CA 1.996 57.810 55.803 0.018 0.000 0.845 269 Q CB -0.232 28.512 28.738 0.011 0.000 0.907 269 Q HN 0.704 nan 8.270 nan 0.000 0.439 270 K N -0.217 120.195 120.400 0.021 0.000 2.032 270 K HA -0.137 4.182 4.320 -0.001 0.000 0.209 270 K C 1.890 178.527 176.600 0.062 0.000 1.048 270 K CA 1.317 57.619 56.287 0.025 0.000 0.927 270 K CB -0.464 32.049 32.500 0.021 0.000 0.712 270 K HN 0.313 nan 8.250 nan 0.000 0.441 271 L N 0.874 122.129 121.223 0.053 0.000 2.017 271 L HA -0.197 4.142 4.340 -0.001 0.000 0.208 271 L C 2.069 178.969 176.870 0.049 0.000 1.073 271 L CA 1.850 56.719 54.840 0.047 0.000 0.745 271 L CB -0.329 41.738 42.059 0.014 0.000 0.894 271 L HN 0.406 nan 8.230 nan 0.000 0.432 272 E N -0.448 119.773 120.200 0.036 0.000 2.118 272 E HA -0.304 4.045 4.350 -0.001 0.000 0.195 272 E C 2.065 178.684 176.600 0.032 0.000 0.992 272 E CA 1.683 58.098 56.400 0.025 0.000 0.804 272 E CB -0.047 29.665 29.700 0.019 0.000 0.741 272 E HN 0.690 nan 8.360 nan 0.000 0.458 273 Q N -0.224 119.606 119.800 0.050 0.000 2.331 273 Q HA -0.099 4.240 4.340 -0.001 0.000 0.203 273 Q C 1.909 177.967 176.000 0.097 0.000 0.944 273 Q CA 0.616 56.450 55.803 0.052 0.000 0.892 273 Q CB -0.209 28.550 28.738 0.035 0.000 0.983 273 Q HN 0.221 nan 8.270 nan 0.000 0.482 274 F N 2.012 121.934 119.950 -0.048 0.000 2.128 274 F HA -0.090 4.436 4.527 -0.001 0.000 0.295 274 F C 2.003 177.781 175.800 -0.037 0.000 1.100 274 F CA 0.825 58.799 58.000 -0.042 0.000 1.260 274 F CB -0.312 38.669 39.000 -0.030 0.000 1.009 274 F HN -0.125 nan 8.300 nan 0.000 0.476 275 V N -0.367 119.478 119.914 -0.115 0.000 2.287 275 V HA -0.335 3.784 4.120 -0.001 0.000 0.248 275 V C 2.538 178.595 176.094 -0.061 0.000 1.053 275 V CA 2.168 64.398 62.300 -0.116 0.000 1.027 275 V CB -1.166 30.636 31.823 -0.035 0.000 0.646 275 V HN 0.353 nan 8.190 nan 0.000 0.447 276 S N -0.560 115.122 115.700 -0.030 0.000 2.359 276 S HA -0.152 4.317 4.470 -0.001 0.000 0.224 276 S C 1.948 176.537 174.600 -0.018 0.000 1.035 276 S CA 1.733 59.928 58.200 -0.009 0.000 1.018 276 S CB -0.355 62.849 63.200 0.006 0.000 0.876 276 S HN 0.504 nan 8.310 nan 0.000 0.448 277 I N 1.141 121.686 120.570 -0.042 0.000 2.394 277 I HA -0.111 4.058 4.170 -0.001 0.000 0.251 277 I C 1.587 177.659 176.117 -0.074 0.000 1.136 277 I CA 1.066 62.341 61.300 -0.041 0.000 1.425 277 I CB -0.085 37.907 38.000 -0.014 0.000 1.079 277 I HN 0.276 nan 8.210 nan 0.000 0.425 278 L N -0.123 121.012 121.223 -0.148 0.000 2.465 278 L HA -0.170 4.169 4.340 -0.001 0.000 0.224 278 L C 2.385 179.255 176.870 -0.001 0.000 1.145 278 L CA 0.275 55.044 54.840 -0.119 0.000 0.834 278 L CB -0.324 41.641 42.059 -0.157 0.000 0.944 278 L HN 0.259 nan 8.230 nan 0.000 0.451 279 M N -0.507 119.109 119.600 0.027 0.000 2.346 279 M HA -0.183 4.296 4.480 -0.001 0.000 0.263 279 M C 2.437 178.758 176.300 0.036 0.000 1.064 279 M CA 1.485 56.818 55.300 0.055 0.000 1.083 279 M CB -1.173 31.458 32.600 0.052 0.000 1.399 279 M HN 0.296 nan 8.290 nan 0.000 0.435 280 A N -0.969 121.859 122.820 0.013 0.000 2.067 280 A HA -0.040 4.279 4.320 -0.001 0.000 0.219 280 A C 2.289 179.873 177.584 -0.000 0.000 1.158 280 A CA 1.642 53.684 52.037 0.008 0.000 0.661 280 A CB -0.343 18.658 19.000 0.001 0.000 0.801 280 A HN 0.473 nan 8.150 nan 0.000 0.452 281 S N -0.995 114.695 115.700 -0.015 0.000 2.540 281 S HA 0.323 4.792 4.470 -0.001 0.000 0.222 281 S C 0.401 174.969 174.600 -0.053 0.000 1.008 281 S CA -0.487 57.691 58.200 -0.038 0.000 0.939 281 S CB -0.053 63.110 63.200 -0.061 0.000 0.865 281 S HN 0.457 nan 8.310 nan 0.000 0.499 282 I N 3.668 124.224 120.570 -0.024 0.000 2.556 282 I HA 0.137 4.307 4.170 -0.001 0.000 0.284 282 I C -2.321 173.798 176.117 0.004 0.000 1.114 282 I CA -2.028 59.267 61.300 -0.009 0.000 1.418 282 I CB 0.340 38.379 38.000 0.066 0.000 1.394 282 I HN -0.056 nan 8.210 nan 0.000 0.552 283 P HA 0.108 nan 4.420 nan 0.000 0.267 283 P C -0.522 176.793 177.300 0.025 0.000 1.200 283 P CA -0.100 63.006 63.100 0.009 0.000 0.772 283 P CB 0.463 32.167 31.700 0.006 0.000 0.855 284 L N 5.011 126.250 121.223 0.026 0.000 2.436 284 L HA 0.194 4.533 4.340 -0.001 0.000 0.265 284 L C -0.833 176.057 176.870 0.032 0.000 1.168 284 L CA -1.418 53.442 54.840 0.034 0.000 0.815 284 L CB 0.275 42.353 42.059 0.032 0.000 1.109 284 L HN 0.399 nan 8.230 nan 0.000 0.462 285 P HA -0.102 nan 4.420 nan 0.000 0.211 285 P C -0.155 177.161 177.300 0.028 0.000 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