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 2ahn_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATISFKNNcP YMVWPGTLTS DQKPQLSTTG FELASQASFQ LDTPVPWNGR DATA SEQUENCE FWARTGcSTD ASGKFVcATA DcASGQVMcN GNGAIPPATL AEFNIPAGGG DATA SEQUENCE QDFYDVSLVD GFNLPMSVTP QGGTGDcKTA ScPANVNAVc PSELQKKGSD DATA SEQUENCE GSVVAcLSAc VKFGTPQYcc TPPQNTPETc PPTNYSEIFH NAcPDAYSYA DATA SEQUENCE YDDKRGTFTc NGGPNYAITF cP 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.521 177.584 -0.105 0.000 1.274 1 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 1 A CB 0.000 19.068 19.000 0.113 0.000 0.831 2 T N 3.379 117.860 114.554 -0.122 0.000 2.749 2 T HA 0.487 4.879 4.350 0.069 0.000 0.295 2 T C 0.118 174.694 174.700 -0.206 0.000 0.936 2 T CA 0.050 62.048 62.100 -0.170 0.000 1.060 2 T CB -0.020 68.750 68.868 -0.163 0.000 0.904 2 T HN 0.401 nan 8.240 nan 0.000 0.500 3 I N 3.313 123.709 120.570 -0.291 0.000 2.330 3 I HA 0.278 4.490 4.170 0.069 0.000 0.289 3 I C 0.391 176.208 176.117 -0.500 0.000 1.001 3 I CA -0.517 60.501 61.300 -0.470 0.000 1.193 3 I CB 1.013 38.582 38.000 -0.719 0.000 1.345 3 I HN 0.499 nan 8.210 nan 0.000 0.461 4 S N 6.902 122.331 115.700 -0.452 0.000 2.422 4 S HA 0.576 5.087 4.470 0.069 0.000 0.308 4 S C -0.416 173.964 174.600 -0.367 0.000 1.097 4 S CA -0.385 57.629 58.200 -0.309 0.000 1.099 4 S CB 0.331 63.412 63.200 -0.199 0.000 0.976 4 S HN 0.237 nan 8.310 nan 0.000 0.471 5 F N 2.621 122.531 119.950 -0.066 0.000 2.404 5 F HA 0.575 5.147 4.527 0.075 0.000 0.345 5 F C 0.438 176.250 175.800 0.019 0.000 1.110 5 F CA -0.832 57.161 58.000 -0.011 0.000 1.130 5 F CB 0.995 40.142 39.000 0.245 0.000 1.129 5 F HN 0.263 nan 8.300 nan 0.000 0.500 6 K N 2.497 122.962 120.400 0.108 0.000 2.507 6 K HA 0.318 4.680 4.320 0.069 0.000 0.252 6 K C -1.330 175.353 176.600 0.139 0.000 0.943 6 K CA -0.646 55.696 56.287 0.091 0.000 0.808 6 K CB 0.983 33.483 32.500 -0.001 0.000 1.142 6 K HN 0.434 nan 8.250 nan 0.000 0.426 7 N N 3.224 122.040 118.700 0.193 0.000 2.469 7 N HA 0.123 4.905 4.740 0.069 0.000 0.239 7 N C -0.407 175.133 175.510 0.050 0.000 1.053 7 N CA -0.064 53.108 53.050 0.202 0.000 0.937 7 N CB 0.763 39.314 38.487 0.107 0.000 1.163 7 N HN 0.708 nan 8.380 nan 0.000 0.509 8 N N 2.053 120.772 118.700 0.032 0.000 2.336 8 N HA 0.105 4.886 4.740 0.069 0.000 0.189 8 N C -0.529 174.930 175.510 -0.086 0.000 1.113 8 N CA -0.201 52.836 53.050 -0.022 0.000 0.858 8 N CB 0.052 38.533 38.487 -0.009 0.000 0.970 8 N HN 0.446 nan 8.380 nan 0.000 0.471 9 c N 1.102 119.594 118.600 -0.181 0.000 2.656 9 c HA 0.225 4.836 4.570 0.069 0.000 0.391 9 c C -0.776 173.075 174.090 -0.399 0.000 1.300 9 c CA -1.006 55.057 56.329 -0.445 0.000 2.302 9 c CB 1.289 43.174 42.510 -1.042 0.000 2.655 9 c HN 0.381 nan 8.230 nan 0.000 0.656 10 P HA 0.024 nan 4.420 nan 0.000 0.245 10 P C -0.643 176.622 177.300 -0.059 0.000 1.212 10 P CA 0.971 63.996 63.100 -0.125 0.000 0.774 10 P CB -0.098 31.604 31.700 0.003 0.000 0.999 11 Y N -2.569 117.729 120.300 -0.004 0.000 2.509 11 Y HA 0.617 5.208 4.550 0.069 0.000 0.341 11 Y C 0.539 176.389 175.900 -0.084 0.000 1.038 11 Y CA -2.497 55.590 58.100 -0.021 0.000 1.089 11 Y CB 0.353 38.819 38.460 0.010 0.000 1.241 11 Y HN -0.327 nan 8.280 nan 0.000 0.468 12 M N 4.043 123.651 119.600 0.013 0.000 2.250 12 M HA 0.417 4.938 4.480 0.069 0.000 0.337 12 M C -0.743 175.405 176.300 -0.255 0.000 1.161 12 M CA -0.086 55.048 55.300 -0.276 0.000 1.088 12 M CB 0.445 32.739 32.600 -0.512 0.000 1.639 12 M HN 0.792 nan 8.290 nan 0.000 0.447 13 V N 2.554 122.201 119.914 -0.446 0.000 3.074 13 V HA 0.653 4.815 4.120 0.069 0.000 0.314 13 V C -1.630 174.151 176.094 -0.521 0.000 1.117 13 V CA -0.825 61.302 62.300 -0.288 0.000 1.014 13 V CB 2.160 33.783 31.823 -0.334 0.000 1.057 13 V HN 0.977 nan 8.190 nan 0.000 0.438 14 W N 1.238 122.382 121.300 -0.260 0.000 2.485 14 W HA 0.449 5.150 4.660 0.069 0.000 0.297 14 W C -2.774 173.419 176.519 -0.543 0.000 0.999 14 W CA -1.758 55.394 57.345 -0.323 0.000 1.512 14 W CB 1.601 31.027 29.460 -0.055 0.000 1.322 14 W HN 0.453 nan 8.180 nan 0.000 0.419 15 P HA 0.074 nan 4.420 nan 0.000 0.267 15 P C 0.476 177.241 177.300 -0.891 0.000 1.200 15 P CA 0.561 63.109 63.100 -0.920 0.000 0.772 15 P CB 0.967 31.863 31.700 -1.340 0.000 0.855 16 G N 0.272 108.448 108.800 -1.040 0.000 2.453 16 G HA2 0.652 4.654 3.960 0.069 0.000 0.323 16 G HA3 0.652 4.654 3.960 0.069 0.000 0.323 16 G C -1.064 173.137 174.900 -1.165 0.000 1.198 16 G CA -0.475 43.851 45.100 -1.289 0.000 0.959 16 G HN 0.551 nan 8.290 nan 0.000 0.482 17 T N -1.611 112.556 114.554 -0.645 0.000 2.906 17 T HA 0.720 5.111 4.350 0.069 0.000 0.295 17 T C -1.417 173.264 174.700 -0.030 0.000 1.061 17 T CA -0.767 61.206 62.100 -0.211 0.000 1.000 17 T CB 1.965 70.962 68.868 0.216 0.000 1.103 17 T HN 0.991 nan 8.240 nan 0.000 0.486 18 L N 1.603 122.898 121.223 0.121 0.000 2.543 18 L HA 0.629 5.010 4.340 0.069 0.000 0.265 18 L C -0.580 176.420 176.870 0.217 0.000 0.945 18 L CA -0.070 54.919 54.840 0.248 0.000 0.869 18 L CB 2.397 44.687 42.059 0.385 0.000 1.294 18 L HN 0.943 nan 8.230 nan 0.000 0.405 19 T N 2.755 117.449 114.554 0.232 0.000 2.806 19 T HA 0.454 4.845 4.350 0.069 0.000 0.290 19 T C 0.135 174.837 174.700 0.002 0.000 0.966 19 T CA -0.239 61.944 62.100 0.139 0.000 1.060 19 T CB 0.853 69.900 68.868 0.299 0.000 0.927 19 T HN 0.677 nan 8.240 nan 0.000 0.485 20 S N 2.733 118.354 115.700 -0.132 0.000 2.585 20 S HA 0.137 4.648 4.470 0.069 0.000 0.273 20 S C 0.582 175.156 174.600 -0.045 0.000 1.339 20 S CA -0.513 57.633 58.200 -0.089 0.000 1.028 20 S CB 0.182 63.294 63.200 -0.146 0.000 0.906 20 S HN 0.847 nan 8.310 nan 0.000 0.528 21 D N 1.187 121.573 120.400 -0.023 0.000 2.870 21 D HA -0.140 4.541 4.640 0.069 0.000 0.228 21 D C 0.000 176.305 176.300 0.008 0.000 1.147 21 D CA 0.660 54.654 54.000 -0.010 0.000 0.757 21 D CB -0.877 39.911 40.800 -0.020 0.000 1.091 21 D HN 0.639 nan 8.370 nan 0.000 0.429 22 Q N -2.174 117.639 119.800 0.022 0.000 2.480 22 Q HA -0.227 4.154 4.340 0.069 0.000 0.265 22 Q C 0.197 176.224 176.000 0.044 0.000 1.072 22 Q CA 1.404 57.230 55.803 0.038 0.000 1.018 22 Q CB -1.176 27.581 28.738 0.030 0.000 1.433 22 Q HN 0.613 nan 8.270 nan 0.000 0.513 23 K N 0.508 120.936 120.400 0.047 0.000 2.149 23 K HA 0.284 4.646 4.320 0.069 0.000 0.245 23 K C -2.137 174.524 176.600 0.101 0.000 1.024 23 K CA -1.467 54.861 56.287 0.068 0.000 0.899 23 K CB 0.061 32.599 32.500 0.062 0.000 1.038 23 K HN -0.104 nan 8.250 nan 0.000 0.496 24 P HA -0.026 nan 4.420 nan 0.000 0.268 24 P C -0.698 176.703 177.300 0.170 0.000 1.204 24 P CA 0.133 63.305 63.100 0.119 0.000 0.768 24 P CB 0.515 32.277 31.700 0.103 0.000 0.842 25 Q N 1.750 121.639 119.800 0.147 0.000 2.492 25 Q HA 0.188 4.570 4.340 0.069 0.000 0.238 25 Q C 0.564 176.646 176.000 0.137 0.000 1.045 25 Q CA -0.189 55.716 55.803 0.170 0.000 0.934 25 Q CB 0.268 29.085 28.738 0.132 0.000 1.276 25 Q HN 0.416 nan 8.270 nan 0.000 0.521 26 L N 0.510 121.812 121.223 0.131 0.000 2.474 26 L HA -0.029 4.352 4.340 0.069 0.000 0.259 26 L C 1.830 178.734 176.870 0.056 0.000 1.232 26 L CA 0.164 55.029 54.840 0.042 0.000 0.821 26 L CB 0.001 42.073 42.059 0.023 0.000 1.108 26 L HN 0.814 nan 8.230 nan 0.000 0.495 27 S N -1.649 114.069 115.700 0.031 0.000 2.419 27 S HA -0.122 4.390 4.470 0.069 0.000 0.235 27 S C 0.781 175.420 174.600 0.066 0.000 1.019 27 S CA 1.123 59.345 58.200 0.038 0.000 0.982 27 S CB -0.275 62.934 63.200 0.015 0.000 0.789 27 S HN 0.772 nan 8.310 nan 0.000 0.490 28 T N 0.634 115.250 114.554 0.103 0.000 2.912 28 T HA 0.509 4.901 4.350 0.069 0.000 0.299 28 T C 0.445 175.231 174.700 0.142 0.000 1.052 28 T CA -0.083 62.087 62.100 0.116 0.000 0.996 28 T CB 1.941 70.883 68.868 0.124 0.000 1.070 28 T HN 0.260 nan 8.240 nan 0.000 0.465 29 T N 0.390 115.004 114.554 0.099 0.000 3.069 29 T HA 0.575 4.966 4.350 0.069 0.000 0.252 29 T C 0.807 175.498 174.700 -0.015 0.000 1.053 29 T CA 0.189 62.329 62.100 0.066 0.000 0.964 29 T CB 0.009 68.925 68.868 0.079 0.000 1.005 29 T HN 1.108 nan 8.240 nan 0.000 0.532 30 G N 1.043 109.847 108.800 0.006 0.000 2.429 30 G HA2 0.480 4.482 3.960 0.069 0.000 0.300 30 G HA3 0.480 4.482 3.960 0.069 0.000 0.300 30 G C -1.532 173.326 174.900 -0.070 0.000 1.598 30 G CA -1.011 43.994 45.100 -0.158 0.000 0.863 30 G HN 0.527 nan 8.290 nan 0.000 0.614 31 F N -1.341 118.450 119.950 -0.264 0.000 2.773 31 F HA 0.829 5.396 4.527 0.067 0.000 0.314 31 F C -0.726 174.930 175.800 -0.240 0.000 1.160 31 F CA -1.392 56.413 58.000 -0.325 0.000 0.920 31 F CB 1.551 40.188 39.000 -0.604 0.000 1.323 31 F HN 0.635 nan 8.300 nan 0.000 0.457 32 E N 1.054 121.210 120.200 -0.074 0.000 2.283 32 E HA 0.553 4.944 4.350 0.069 0.000 0.278 32 E C -1.876 174.556 176.600 -0.280 0.000 1.027 32 E CA -0.805 55.390 56.400 -0.342 0.000 0.843 32 E CB 1.562 31.141 29.700 -0.202 0.000 1.062 32 E HN 0.699 nan 8.360 nan 0.000 0.401 33 L N 4.375 125.324 121.223 -0.456 0.000 2.518 33 L HA 0.459 4.840 4.340 0.069 0.000 0.262 33 L C -0.702 175.990 176.870 -0.296 0.000 0.982 33 L CA -0.180 54.520 54.840 -0.234 0.000 0.873 33 L CB 1.069 43.067 42.059 -0.101 0.000 1.198 33 L HN 0.665 nan 8.230 nan 0.000 0.427 34 A N 2.679 125.369 122.820 -0.216 0.000 2.448 34 A HA 0.386 4.748 4.320 0.069 0.000 0.239 34 A C 0.560 178.068 177.584 -0.127 0.000 1.080 34 A CA 0.442 52.369 52.037 -0.184 0.000 0.779 34 A CB 0.145 19.076 19.000 -0.113 0.000 1.026 34 A HN 0.838 nan 8.150 nan 0.000 0.499 35 S N 0.797 116.426 115.700 -0.120 0.000 2.575 35 S HA 0.146 4.657 4.470 0.069 0.000 0.295 35 S C 0.571 175.138 174.600 -0.056 0.000 1.267 35 S CA 0.787 58.929 58.200 -0.097 0.000 1.074 35 S CB -0.212 62.935 63.200 -0.088 0.000 0.829 35 S HN 0.786 nan 8.310 nan 0.000 0.497 36 Q N -0.735 119.042 119.800 -0.038 0.000 2.374 36 Q HA -0.204 4.178 4.340 0.069 0.000 0.218 36 Q C 0.122 176.122 176.000 -0.000 0.000 0.691 36 Q CA 1.406 57.199 55.803 -0.016 0.000 1.340 36 Q CB -2.446 26.281 28.738 -0.019 0.000 1.498 36 Q HN 0.932 nan 8.270 nan 0.000 0.739 37 A N 0.276 123.099 122.820 0.005 0.000 2.286 37 A HA 0.699 5.061 4.320 0.069 0.000 0.286 37 A C 0.334 177.965 177.584 0.077 0.000 1.097 37 A CA 0.169 52.222 52.037 0.027 0.000 0.821 37 A CB 1.000 20.006 19.000 0.010 0.000 1.076 37 A HN 0.132 nan 8.150 nan 0.000 0.490 38 S N -0.786 114.969 115.700 0.092 0.000 2.599 38 S HA 0.824 5.335 4.470 0.069 0.000 0.294 38 S C -1.309 173.414 174.600 0.205 0.000 1.094 38 S CA -0.261 58.021 58.200 0.137 0.000 0.931 38 S CB 1.362 64.599 63.200 0.061 0.000 1.093 38 S HN 0.767 nan 8.310 nan 0.000 0.488 39 F N 1.106 121.087 119.950 0.052 0.000 2.641 39 F HA 0.482 5.050 4.527 0.068 0.000 0.308 39 F C -1.594 174.222 175.800 0.027 0.000 1.105 39 F CA -0.363 57.606 58.000 -0.051 0.000 0.964 39 F CB 1.410 40.261 39.000 -0.248 0.000 1.294 39 F HN 0.548 nan 8.300 nan 0.000 0.442 40 Q N 4.908 124.204 119.800 -0.841 0.000 2.394 40 Q HA 0.781 5.162 4.340 0.069 0.000 0.273 40 Q C -1.741 173.799 176.000 -0.766 0.000 1.089 40 Q CA -1.202 54.269 55.803 -0.553 0.000 0.812 40 Q CB 3.256 31.763 28.738 -0.385 0.000 1.353 40 Q HN 0.625 nan 8.270 nan 0.000 0.438 41 L N -2.154 118.861 121.223 -0.347 0.000 2.409 41 L HA 0.752 5.134 4.340 0.069 0.000 0.255 41 L C -1.311 175.438 176.870 -0.202 0.000 1.027 41 L CA -0.901 53.793 54.840 -0.244 0.000 0.834 41 L CB 1.696 43.734 42.059 -0.036 0.000 1.426 41 L HN 0.264 nan 8.230 nan 0.000 0.411 42 D N 0.052 120.345 120.400 -0.178 0.000 2.248 42 D HA 0.637 5.319 4.640 0.069 0.000 0.246 42 D C -0.667 175.502 176.300 -0.218 0.000 1.027 42 D CA -0.129 53.764 54.000 -0.179 0.000 0.853 42 D CB 2.225 42.941 40.800 -0.140 0.000 1.243 42 D HN 0.744 nan 8.370 nan 0.000 0.462 43 T N 2.078 116.466 114.554 -0.275 0.000 2.934 43 T HA 0.508 4.899 4.350 0.069 0.000 0.283 43 T C -2.052 172.519 174.700 -0.215 0.000 1.005 43 T CA -1.151 60.688 62.100 -0.435 0.000 1.041 43 T CB 1.303 69.881 68.868 -0.484 0.000 1.042 43 T HN 0.247 nan 8.240 nan 0.000 0.505 44 P HA 0.342 nan 4.420 nan 0.000 0.274 44 P C -1.254 176.101 177.300 0.092 0.000 1.260 44 P CA -0.386 62.721 63.100 0.012 0.000 0.793 44 P CB 0.464 32.215 31.700 0.085 0.000 1.048 45 V N 1.560 121.537 119.914 0.106 0.000 2.482 45 V HA 0.294 4.455 4.120 0.069 0.000 0.295 45 V C -1.775 174.395 176.094 0.126 0.000 1.026 45 V CA -1.322 61.059 62.300 0.134 0.000 0.856 45 V CB 1.119 32.999 31.823 0.095 0.000 1.001 45 V HN 0.658 nan 8.190 nan 0.000 0.424 46 P HA 0.403 nan 4.420 nan 0.000 0.274 46 P C -1.398 176.082 177.300 0.300 0.000 1.256 46 P CA -0.379 62.839 63.100 0.196 0.000 0.795 46 P CB 1.468 33.258 31.700 0.150 0.000 1.038 47 W N 0.766 122.121 121.300 0.092 0.000 3.372 47 W HA 0.383 5.081 4.660 0.063 0.000 0.315 47 W C -1.830 174.756 176.519 0.111 0.000 1.223 47 W CA -0.423 56.973 57.345 0.085 0.000 1.202 47 W CB 1.536 31.039 29.460 0.072 0.000 1.367 47 W HN 0.270 nan 8.180 nan 0.000 0.531 48 N N 3.251 121.535 118.700 -0.693 0.000 2.410 48 N HA 0.677 5.458 4.740 0.069 0.000 0.287 48 N C -0.643 174.111 175.510 -1.261 0.000 1.044 48 N CA 0.303 52.918 53.050 -0.725 0.000 0.881 48 N CB 1.860 40.164 38.487 -0.306 0.000 1.405 48 N HN 0.804 nan 8.380 nan 0.000 0.490 49 G N 1.737 109.715 108.800 -1.370 0.000 2.435 49 G HA2 0.517 4.519 3.960 0.069 0.000 0.296 49 G HA3 0.517 4.519 3.960 0.069 0.000 0.296 49 G C -1.728 172.884 174.900 -0.481 0.000 1.240 49 G CA -0.726 43.764 45.100 -1.016 0.000 0.872 49 G HN 0.740 nan 8.290 nan 0.000 0.480 50 R N -1.725 118.649 120.500 -0.211 0.000 2.733 50 R HA 0.776 5.157 4.340 0.069 0.000 0.272 50 R C -1.936 174.281 176.300 -0.139 0.000 1.029 50 R CA -0.943 55.169 56.100 0.021 0.000 0.888 50 R CB 1.102 31.500 30.300 0.163 0.000 1.251 50 R HN 0.484 nan 8.270 nan 0.000 0.464 51 F N -0.409 119.863 119.950 0.537 0.000 2.613 51 F HA 0.762 5.328 4.527 0.065 0.000 0.314 51 F C -0.872 175.245 175.800 0.527 0.000 1.075 51 F CA -0.433 57.805 58.000 0.397 0.000 0.945 51 F CB 1.934 41.223 39.000 0.481 0.000 1.310 51 F HN 0.756 nan 8.300 nan 0.000 0.467 52 W N 0.480 122.025 121.300 0.407 0.000 2.961 52 W HA 0.911 5.610 4.660 0.065 0.000 0.368 52 W C -2.042 174.544 176.519 0.110 0.000 1.213 52 W CA -1.848 55.639 57.345 0.236 0.000 1.173 52 W CB 1.189 30.716 29.460 0.111 0.000 1.487 52 W HN 0.685 nan 8.180 nan 0.000 0.585 53 A N 1.386 124.307 122.820 0.169 0.000 2.427 53 A HA 0.821 5.182 4.320 0.069 0.000 0.298 53 A C -1.055 176.555 177.584 0.044 0.000 1.036 53 A CA -1.191 50.737 52.037 -0.182 0.000 0.701 53 A CB 1.341 19.864 19.000 -0.794 0.000 1.250 53 A HN 0.665 nan 8.150 nan 0.000 0.412 54 R N 0.524 121.084 120.500 0.099 0.000 2.500 54 R HA 0.700 5.081 4.340 0.069 0.000 0.277 54 R C 0.150 176.573 176.300 0.205 0.000 1.026 54 R CA -0.001 56.193 56.100 0.157 0.000 1.058 54 R CB 1.510 31.913 30.300 0.171 0.000 1.078 54 R HN 0.841 nan 8.270 nan 0.000 0.509 55 T N -2.580 112.036 114.554 0.104 0.000 2.901 55 T HA 0.537 4.928 4.350 0.069 0.000 0.293 55 T C 0.516 175.201 174.700 -0.025 0.000 1.084 55 T CA -0.303 61.872 62.100 0.125 0.000 1.008 55 T CB 1.907 70.755 68.868 -0.032 0.000 1.170 55 T HN 0.767 nan 8.240 nan 0.000 0.509 56 G N 0.398 109.198 108.800 -0.000 0.000 2.298 56 G HA2 -0.167 3.834 3.960 0.069 0.000 0.287 56 G HA3 -0.167 3.834 3.960 0.069 0.000 0.287 56 G C 0.143 174.843 174.900 -0.333 0.000 1.075 56 G CA -0.168 44.855 45.100 -0.128 0.000 0.960 56 G HN 1.039 nan 8.290 nan 0.000 0.502 57 c N 0.606 118.836 118.600 -0.617 0.000 2.391 57 c HA 0.994 5.605 4.570 0.069 0.000 0.339 57 c C 0.760 174.380 174.090 -0.783 0.000 1.205 57 c CA 0.202 55.878 56.329 -1.088 0.000 1.937 57 c CB 1.308 42.570 42.510 -2.081 0.000 2.341 57 c HN 1.402 nan 8.230 nan 0.000 0.516 58 S N 0.899 116.154 115.700 -0.743 0.000 2.615 58 S HA 0.690 5.202 4.470 0.069 0.000 0.269 58 S C -1.205 173.221 174.600 -0.290 0.000 1.161 58 S CA -0.582 57.407 58.200 -0.352 0.000 0.817 58 S CB 1.368 64.445 63.200 -0.206 0.000 1.131 58 S HN 0.619 nan 8.310 nan 0.000 0.467 59 T N 2.509 117.033 114.554 -0.049 0.000 2.779 59 T HA 0.554 4.945 4.350 0.069 0.000 0.280 59 T C -0.565 174.128 174.700 -0.013 0.000 0.987 59 T CA -0.474 61.645 62.100 0.032 0.000 0.966 59 T CB 0.984 69.927 68.868 0.126 0.000 0.933 59 T HN 0.803 nan 8.240 nan 0.000 0.442 60 D N 2.098 122.484 120.400 -0.025 0.000 2.414 60 D HA 0.309 4.990 4.640 0.069 0.000 0.251 60 D C 1.377 177.672 176.300 -0.008 0.000 1.252 60 D CA -0.683 53.301 54.000 -0.027 0.000 0.999 60 D CB 0.425 41.203 40.800 -0.037 0.000 1.093 60 D HN 0.417 nan 8.370 nan 0.000 0.515 61 A N -0.256 122.558 122.820 -0.010 0.000 2.178 61 A HA -0.076 4.285 4.320 0.069 0.000 0.218 61 A C 1.893 179.476 177.584 -0.001 0.000 1.157 61 A CA 1.682 53.717 52.037 -0.004 0.000 0.689 61 A CB -0.895 18.101 19.000 -0.006 0.000 0.787 61 A HN 0.600 nan 8.150 nan 0.000 0.465 62 S N -2.488 113.211 115.700 -0.002 0.000 2.575 62 S HA 0.400 4.911 4.470 0.069 0.000 0.215 62 S C 1.329 175.933 174.600 0.007 0.000 0.966 62 S CA 1.000 59.200 58.200 0.001 0.000 0.911 62 S CB -0.088 63.111 63.200 -0.002 0.000 0.780 62 S HN 1.833 nan 8.310 nan 0.000 0.514 63 G N 1.205 110.013 108.800 0.013 0.000 2.141 63 G HA2 -0.267 3.734 3.960 0.069 0.000 0.231 63 G HA3 -0.267 3.734 3.960 0.069 0.000 0.231 63 G C -0.120 174.803 174.900 0.039 0.000 0.984 63 G CA 0.173 45.287 45.100 0.024 0.000 0.660 63 G HN 0.708 nan 8.290 nan 0.000 0.525 64 K N 0.193 120.611 120.400 0.030 0.000 2.276 64 K HA 0.563 4.924 4.320 0.069 0.000 0.285 64 K C -0.501 176.136 176.600 0.062 0.000 1.062 64 K CA -0.941 55.370 56.287 0.039 0.000 0.918 64 K CB 0.170 32.673 32.500 0.006 0.000 1.055 64 K HN 0.044 nan 8.250 nan 0.000 0.477 65 F N 5.524 125.424 119.950 -0.084 0.000 2.424 65 F HA 0.325 4.892 4.527 0.068 0.000 0.356 65 F C -0.965 174.750 175.800 -0.141 0.000 1.110 65 F CA -0.240 57.681 58.000 -0.131 0.000 1.161 65 F CB 0.767 39.685 39.000 -0.137 0.000 1.115 65 F HN 0.137 nan 8.300 nan 0.000 0.507 66 V N 5.284 124.837 119.914 -0.601 0.000 2.760 66 V HA 0.434 4.596 4.120 0.069 0.000 0.309 66 V C -0.862 174.835 176.094 -0.662 0.000 1.077 66 V CA -0.928 61.089 62.300 -0.472 0.000 0.910 66 V CB 1.556 33.221 31.823 -0.263 0.000 1.008 66 V HN 0.922 nan 8.190 nan 0.000 0.424 67 c N 1.991 120.296 118.600 -0.491 0.000 2.614 67 c HA 0.737 5.348 4.570 0.069 0.000 0.320 67 c C 1.703 175.642 174.090 -0.253 0.000 1.200 67 c CA 0.039 56.103 56.329 -0.441 0.000 1.700 67 c CB 1.582 43.855 42.510 -0.395 0.000 2.275 67 c HN 1.065 nan 8.230 nan 0.000 0.492 68 A N 1.371 124.063 122.820 -0.213 0.000 1.898 68 A HA 0.108 4.469 4.320 0.069 0.000 0.216 68 A C 1.072 178.588 177.584 -0.113 0.000 1.181 68 A CA 2.106 54.056 52.037 -0.145 0.000 0.620 68 A CB -0.489 18.434 19.000 -0.128 0.000 0.819 68 A HN 1.040 nan 8.150 nan 0.000 0.442 69 T N -6.588 107.905 114.554 -0.101 0.000 2.893 69 T HA 0.570 4.961 4.350 0.069 0.000 0.291 69 T C 0.203 174.878 174.700 -0.041 0.000 1.028 69 T CA 0.311 62.368 62.100 -0.073 0.000 0.995 69 T CB 1.553 70.380 68.868 -0.068 0.000 1.051 69 T HN 1.945 nan 8.240 nan 0.000 0.470 70 A N 1.393 124.182 122.820 -0.052 0.000 2.826 70 A HA -0.172 4.189 4.320 0.069 0.000 0.274 70 A C 0.133 177.712 177.584 -0.008 0.000 1.443 70 A CA 1.081 53.086 52.037 -0.053 0.000 0.833 70 A CB -2.689 16.348 19.000 0.062 0.000 1.023 70 A HN 1.242 nan 8.150 nan 0.000 0.600 71 D N -0.980 119.397 120.400 -0.038 0.000 2.488 71 D HA 0.266 4.947 4.640 0.069 0.000 0.238 71 D C 1.397 177.699 176.300 0.003 0.000 1.138 71 D CA 0.919 54.911 54.000 -0.014 0.000 0.873 71 D CB 0.346 41.099 40.800 -0.078 0.000 1.183 71 D HN 0.871 nan 8.370 nan 0.000 0.458 72 c N 2.640 121.303 118.600 0.105 0.000 2.906 72 c HA 0.726 5.337 4.570 0.069 0.000 0.274 72 c C 1.433 175.563 174.090 0.066 0.000 1.257 72 c CA -0.051 56.340 56.329 0.104 0.000 1.695 72 c CB -1.228 41.473 42.510 0.319 0.000 1.958 72 c HN 0.817 nan 8.230 nan 0.000 0.619 73 A N 1.665 124.512 122.820 0.046 0.000 2.872 73 A HA -0.198 4.163 4.320 0.069 0.000 0.273 73 A C 1.575 179.184 177.584 0.041 0.000 1.442 73 A CA 1.159 53.209 52.037 0.021 0.000 0.801 73 A CB -2.396 16.599 19.000 -0.009 0.000 1.031 73 A HN 1.691 nan 8.150 nan 0.000 0.582 74 S N -1.695 114.048 115.700 0.073 0.000 2.501 74 S HA 0.388 4.899 4.470 0.069 0.000 0.220 74 S C 2.300 176.935 174.600 0.058 0.000 0.997 74 S CA 1.368 59.608 58.200 0.067 0.000 0.919 74 S CB -0.049 63.199 63.200 0.081 0.000 0.778 74 S HN 2.538 nan 8.310 nan 0.000 0.523 75 G N 0.440 109.284 108.800 0.073 0.000 2.184 75 G HA2 -0.252 3.749 3.960 0.069 0.000 0.264 75 G HA3 -0.252 3.749 3.960 0.069 0.000 0.264 75 G C -0.132 174.834 174.900 0.109 0.000 0.975 75 G CA 0.542 45.688 45.100 0.077 0.000 0.642 75 G HN 0.646 nan 8.290 nan 0.000 0.536 76 Q N -1.487 118.371 119.800 0.096 0.000 2.496 76 Q HA 0.651 5.032 4.340 0.069 0.000 0.286 76 Q C 1.292 177.217 176.000 -0.126 0.000 1.103 76 Q CA -0.618 55.182 55.803 -0.004 0.000 0.813 76 Q CB 2.040 30.759 28.738 -0.031 0.000 1.444 76 Q HN 0.082 nan 8.270 nan 0.000 0.443 77 V N 0.104 119.723 119.914 -0.492 0.000 2.343 77 V HA -0.167 3.994 4.120 0.069 0.000 0.247 77 V C 1.022 176.981 176.094 -0.226 0.000 1.051 77 V CA 1.576 63.463 62.300 -0.688 0.000 1.036 77 V CB -0.303 31.094 31.823 -0.710 0.000 0.654 77 V HN 0.678 nan 8.190 nan 0.000 0.451 78 M N -0.738 118.784 119.600 -0.130 0.000 2.219 78 M HA 0.034 4.556 4.480 0.069 0.000 0.353 78 M C 0.890 177.204 176.300 0.023 0.000 1.304 78 M CA -0.119 55.158 55.300 -0.037 0.000 1.115 78 M CB 0.731 33.321 32.600 -0.017 0.000 1.664 78 M HN 0.255 nan 8.290 nan 0.000 0.459 79 c N 1.605 120.246 118.600 0.067 0.000 2.539 79 c HA -0.004 4.607 4.570 0.069 0.000 0.268 79 c C 0.836 175.007 174.090 0.134 0.000 1.395 79 c CA -0.099 56.320 56.329 0.150 0.000 1.757 79 c CB -1.260 41.424 42.510 0.291 0.000 1.851 79 c HN 0.975 nan 8.230 nan 0.000 0.545 80 N N -0.044 118.717 118.700 0.102 0.000 2.754 80 N HA -0.168 4.613 4.740 0.069 0.000 0.248 80 N C 0.881 176.448 175.510 0.095 0.000 1.093 80 N CA 1.438 54.537 53.050 0.083 0.000 0.699 80 N CB -1.505 37.019 38.487 0.060 0.000 1.016 80 N HN 0.810 nan 8.380 nan 0.000 0.552 81 G N -1.935 106.940 108.800 0.126 0.000 2.176 81 G HA2 -0.337 3.664 3.960 0.069 0.000 0.253 81 G HA3 -0.337 3.664 3.960 0.069 0.000 0.253 81 G C 0.078 175.050 174.900 0.120 0.000 0.979 81 G CA 0.266 45.438 45.100 0.121 0.000 0.641 81 G HN 0.493 nan 8.290 nan 0.000 0.530 82 N N 1.211 119.991 118.700 0.132 0.000 2.530 82 N HA 0.539 5.320 4.740 0.069 0.000 0.277 82 N C 0.903 176.503 175.510 0.151 0.000 1.168 82 N CA 0.694 53.807 53.050 0.106 0.000 0.979 82 N CB 1.068 39.607 38.487 0.086 0.000 1.141 82 N HN 0.505 nan 8.380 nan 0.000 0.459 83 G N -0.617 108.178 108.800 -0.009 0.000 2.580 83 G HA2 0.519 4.520 3.960 0.069 0.000 0.278 83 G HA3 0.519 4.520 3.960 0.069 0.000 0.278 83 G C -0.525 174.082 174.900 -0.490 0.000 1.212 83 G CA -0.501 44.438 45.100 -0.269 0.000 0.939 83 G HN 0.638 nan 8.290 nan 0.000 0.513 84 A N -0.371 121.784 122.820 -1.108 0.000 2.401 84 A HA 0.499 4.860 4.320 0.069 0.000 0.259 84 A C 0.368 177.679 177.584 -0.455 0.000 1.103 84 A CA -0.401 51.084 52.037 -0.921 0.000 0.789 84 A CB 0.010 18.114 19.000 -1.493 0.000 1.035 84 A HN 0.556 nan 8.150 nan 0.000 0.491 85 I N 4.223 124.628 120.570 -0.275 0.000 2.505 85 I HA 0.130 4.341 4.170 0.069 0.000 0.287 85 I C -1.884 174.127 176.117 -0.176 0.000 1.104 85 I CA -1.415 59.775 61.300 -0.183 0.000 1.387 85 I CB 0.774 38.701 38.000 -0.123 0.000 1.404 85 I HN 0.452 nan 8.210 nan 0.000 0.528 86 P HA 0.082 nan 4.420 nan 0.000 0.269 86 P C -2.399 174.847 177.300 -0.090 0.000 1.215 86 P CA -0.804 62.226 63.100 -0.118 0.000 0.780 86 P CB -0.209 31.438 31.700 -0.088 0.000 0.898 87 P HA 0.390 nan 4.420 nan 0.000 0.279 87 P C -1.401 175.852 177.300 -0.077 0.000 1.239 87 P CA -0.218 62.854 63.100 -0.047 0.000 0.789 87 P CB 0.880 32.581 31.700 0.000 0.000 0.933 88 A N 1.913 124.684 122.820 -0.083 0.000 2.491 88 A HA 0.501 4.863 4.320 0.069 0.000 0.293 88 A C -0.228 177.318 177.584 -0.063 0.000 1.047 88 A CA -0.503 51.476 52.037 -0.097 0.000 0.735 88 A CB 0.619 19.515 19.000 -0.172 0.000 1.281 88 A HN 0.398 nan 8.150 nan 0.000 0.398 89 T N 2.950 117.455 114.554 -0.081 0.000 2.916 89 T HA 0.466 4.857 4.350 0.069 0.000 0.303 89 T C 0.039 174.798 174.700 0.097 0.000 1.025 89 T CA 0.560 62.642 62.100 -0.031 0.000 1.142 89 T CB -0.154 68.648 68.868 -0.109 0.000 0.947 89 T HN 0.434 nan 8.240 nan 0.000 0.544 90 L N 1.887 123.167 121.223 0.095 0.000 2.354 90 L HA 0.740 5.121 4.340 0.069 0.000 0.269 90 L C -0.017 176.937 176.870 0.141 0.000 1.005 90 L CA -1.332 53.611 54.840 0.172 0.000 0.819 90 L CB 1.805 43.930 42.059 0.110 0.000 1.311 90 L HN 0.652 nan 8.230 nan 0.000 0.423 91 A N 2.370 125.347 122.820 0.262 0.000 2.287 91 A HA 0.695 5.056 4.320 0.069 0.000 0.317 91 A C -0.700 177.004 177.584 0.200 0.000 1.220 91 A CA -0.442 51.714 52.037 0.198 0.000 0.835 91 A CB 0.641 19.872 19.000 0.386 0.000 1.180 91 A HN 0.773 nan 8.150 nan 0.000 0.500 92 E N 0.983 121.094 120.200 -0.150 0.000 2.256 92 E HA 0.690 5.082 4.350 0.069 0.000 0.267 92 E C -1.748 174.597 176.600 -0.426 0.000 0.892 92 E CA -0.359 55.971 56.400 -0.117 0.000 0.775 92 E CB 2.245 31.882 29.700 -0.105 0.000 1.207 92 E HN 0.537 nan 8.360 nan 0.000 0.420 93 F N 0.942 120.898 119.950 0.011 0.000 2.591 93 F HA 0.337 4.909 4.527 0.074 0.000 0.309 93 F C -0.294 175.503 175.800 -0.005 0.000 1.098 93 F CA -0.787 57.257 58.000 0.074 0.000 0.937 93 F CB 1.996 41.133 39.000 0.228 0.000 1.250 93 F HN 0.337 nan 8.300 nan 0.000 0.447 94 N N 3.259 122.131 118.700 0.286 0.000 2.540 94 N HA 0.611 5.392 4.740 0.069 0.000 0.275 94 N C -1.812 173.903 175.510 0.342 0.000 1.053 94 N CA -0.249 52.939 53.050 0.230 0.000 0.876 94 N CB 0.876 39.475 38.487 0.188 0.000 1.284 94 N HN 0.544 nan 8.380 nan 0.000 0.518 95 I N 5.053 125.820 120.570 0.327 0.000 2.382 95 I HA 0.424 4.635 4.170 0.069 0.000 0.285 95 I C -2.041 174.229 176.117 0.255 0.000 1.007 95 I CA -2.061 59.443 61.300 0.339 0.000 1.142 95 I CB 1.741 39.979 38.000 0.397 0.000 1.289 95 I HN 0.356 nan 8.210 nan 0.000 0.453 96 P HA 0.277 nan 4.420 nan 0.000 0.278 96 P C -0.583 176.804 177.300 0.145 0.000 1.266 96 P CA -0.434 62.768 63.100 0.170 0.000 0.807 96 P CB 1.109 32.908 31.700 0.164 0.000 1.094 97 A N -0.128 122.762 122.820 0.117 0.000 2.386 97 A HA 0.485 4.846 4.320 0.069 0.000 0.248 97 A C 1.303 178.936 177.584 0.081 0.000 1.082 97 A CA 0.537 52.630 52.037 0.094 0.000 0.789 97 A CB -1.374 17.674 19.000 0.079 0.000 1.025 97 A HN 0.884 nan 8.150 nan 0.000 0.490 98 G N -0.359 108.480 108.800 0.066 0.000 2.141 98 G HA2 0.203 4.204 3.960 0.069 0.000 0.242 98 G HA3 0.203 4.204 3.960 0.069 0.000 0.242 98 G C 1.558 176.488 174.900 0.050 0.000 0.982 98 G CA 0.877 46.008 45.100 0.053 0.000 0.662 98 G HN 2.805 nan 8.290 nan 0.000 0.527 99 G N -1.481 107.353 108.800 0.057 0.000 2.143 99 G HA2 0.173 4.174 3.960 0.069 0.000 0.249 99 G HA3 0.173 4.174 3.960 0.069 0.000 0.249 99 G C 1.576 176.507 174.900 0.052 0.000 0.981 99 G CA 0.975 46.104 45.100 0.048 0.000 0.665 99 G HN 2.036 nan 8.290 nan 0.000 0.528 100 G N -0.865 107.974 108.800 0.066 0.000 2.485 100 G HA2 0.454 4.455 3.960 0.069 0.000 0.260 100 G HA3 0.454 4.455 3.960 0.069 0.000 0.260 100 G C 0.254 175.193 174.900 0.064 0.000 1.459 100 G CA 0.328 45.467 45.100 0.066 0.000 1.060 100 G HN 0.680 nan 8.290 nan 0.000 0.546 101 Q N 0.351 120.181 119.800 0.050 0.000 2.307 101 Q HA 0.149 4.530 4.340 0.069 0.000 0.261 101 Q C -0.921 175.063 176.000 -0.028 0.000 1.051 101 Q CA -0.459 55.318 55.803 -0.044 0.000 0.911 101 Q CB 0.213 28.886 28.738 -0.109 0.000 1.227 101 Q HN 0.321 nan 8.270 nan 0.000 0.418 102 D N 3.468 123.888 120.400 0.032 0.000 2.382 102 D HA 0.176 4.857 4.640 0.069 0.000 0.245 102 D C -0.948 175.320 176.300 -0.055 0.000 1.120 102 D CA 0.436 54.548 54.000 0.186 0.000 0.890 102 D CB 0.455 41.514 40.800 0.431 0.000 1.201 102 D HN 0.350 nan 8.370 nan 0.000 0.433 103 F N 1.532 121.636 119.950 0.258 0.000 2.495 103 F HA 0.440 5.012 4.527 0.075 0.000 0.327 103 F C -0.097 175.775 175.800 0.119 0.000 1.103 103 F CA -0.958 57.116 58.000 0.123 0.000 0.949 103 F CB 1.066 40.109 39.000 0.072 0.000 1.142 103 F HN 0.246 nan 8.300 nan 0.000 0.457 104 Y N -0.068 120.287 120.300 0.091 0.000 2.655 104 Y HA 0.812 5.377 4.550 0.024 0.000 0.336 104 Y C -1.716 174.007 175.900 -0.296 0.000 1.154 104 Y CA -1.779 56.130 58.100 -0.318 0.000 1.055 104 Y CB 1.772 39.844 38.460 -0.646 0.000 1.295 104 Y HN 0.630 nan 8.280 nan 0.000 0.465 105 D N -1.196 118.925 120.400 -0.465 0.000 2.694 105 D HA 0.517 5.199 4.640 0.069 0.000 0.260 105 D C -2.185 173.783 176.300 -0.553 0.000 1.250 105 D CA -0.782 52.792 54.000 -0.711 0.000 0.763 105 D CB 1.839 41.910 40.800 -1.216 0.000 1.311 105 D HN 0.519 nan 8.370 nan 0.000 0.420 106 V N 0.407 119.977 119.914 -0.573 0.000 2.483 106 V HA 0.761 4.923 4.120 0.069 0.000 0.295 106 V C -0.438 175.449 176.094 -0.344 0.000 1.035 106 V CA -0.453 61.653 62.300 -0.324 0.000 0.896 106 V CB 1.397 33.105 31.823 -0.192 0.000 0.986 106 V HN 0.683 nan 8.190 nan 0.000 0.447 107 S N 3.896 119.494 115.700 -0.170 0.000 2.538 107 S HA 0.627 5.138 4.470 0.069 0.000 0.288 107 S C -0.163 174.446 174.600 0.015 0.000 1.108 107 S CA -0.655 57.509 58.200 -0.061 0.000 0.971 107 S CB 1.420 64.608 63.200 -0.020 0.000 1.041 107 S HN 0.604 nan 8.310 nan 0.000 0.483 108 L N 4.673 125.932 121.223 0.059 0.000 2.818 108 L HA 0.265 4.647 4.340 0.069 0.000 0.243 108 L C 1.315 178.276 176.870 0.151 0.000 1.185 108 L CA -0.067 54.766 54.840 -0.012 0.000 0.988 108 L CB 0.119 41.986 42.059 -0.320 0.000 1.292 108 L HN 0.510 nan 8.230 nan 0.000 0.519 109 V N -0.189 119.827 119.914 0.169 0.000 2.490 109 V HA -0.228 3.933 4.120 0.069 0.000 0.250 109 V C 1.138 177.315 176.094 0.138 0.000 1.061 109 V CA 1.702 64.112 62.300 0.184 0.000 1.064 109 V CB -0.252 31.643 31.823 0.120 0.000 0.670 109 V HN 0.452 nan 8.190 nan 0.000 0.461 110 D N -0.437 120.009 120.400 0.077 0.000 2.427 110 D HA 0.434 5.116 4.640 0.069 0.000 0.224 110 D C 0.876 177.200 176.300 0.040 0.000 1.157 110 D CA 0.999 55.018 54.000 0.032 0.000 0.828 110 D CB 0.399 41.178 40.800 -0.035 0.000 0.974 110 D HN 0.453 nan 8.370 nan 0.000 0.498 111 G N 0.687 109.550 108.800 0.104 0.000 2.627 111 G HA2 -0.169 3.832 3.960 0.069 0.000 0.214 111 G HA3 -0.169 3.832 3.960 0.069 0.000 0.214 111 G C -0.901 173.993 174.900 -0.010 0.000 1.331 111 G CA -0.671 44.491 45.100 0.103 0.000 0.891 111 G HN 0.206 nan 8.290 nan 0.000 0.539 112 F N 1.751 121.609 119.950 -0.154 0.000 2.565 112 F HA 0.677 5.242 4.527 0.064 0.000 0.313 112 F C 0.827 176.598 175.800 -0.048 0.000 1.091 112 F CA -0.074 57.837 58.000 -0.149 0.000 0.915 112 F CB 1.812 40.666 39.000 -0.242 0.000 1.208 112 F HN 0.728 nan 8.300 nan 0.000 0.453 113 N N 5.282 123.634 118.700 -0.579 0.000 2.486 113 N HA 0.135 4.916 4.740 0.069 0.000 0.242 113 N C -0.710 174.347 175.510 -0.755 0.000 1.083 113 N CA 0.643 53.421 53.050 -0.454 0.000 0.844 113 N CB 0.852 39.221 38.487 -0.196 0.000 1.527 113 N HN 0.655 nan 8.380 nan 0.000 0.462 114 L N -1.964 118.663 121.223 -0.993 0.000 2.469 114 L HA 0.800 5.181 4.340 0.069 0.000 0.256 114 L C -3.286 173.315 176.870 -0.447 0.000 1.006 114 L CA -1.950 52.569 54.840 -0.535 0.000 0.832 114 L CB 2.604 44.644 42.059 -0.031 0.000 1.421 114 L HN -0.290 nan 8.230 nan 0.000 0.410 115 P HA 0.465 nan 4.420 nan 0.000 0.278 115 P C -1.111 176.304 177.300 0.192 0.000 1.238 115 P CA -0.401 62.855 63.100 0.259 0.000 0.794 115 P CB 1.184 33.070 31.700 0.309 0.000 0.955 116 M N -0.388 119.303 119.600 0.152 0.000 2.603 116 M HA 0.687 5.208 4.480 0.069 0.000 0.275 116 M C -1.482 174.831 176.300 0.022 0.000 1.226 116 M CA -0.661 54.691 55.300 0.087 0.000 0.870 116 M CB 2.320 35.006 32.600 0.143 0.000 1.716 116 M HN 0.274 nan 8.290 nan 0.000 0.482 117 S N 0.668 116.340 115.700 -0.046 0.000 2.599 117 S HA 0.901 5.412 4.470 0.069 0.000 0.287 117 S C -1.231 173.329 174.600 -0.067 0.000 1.105 117 S CA -0.745 57.429 58.200 -0.043 0.000 0.899 117 S CB 2.236 65.424 63.200 -0.020 0.000 1.100 117 S HN 0.735 nan 8.310 nan 0.000 0.482 118 V N 1.960 121.858 119.914 -0.028 0.000 2.407 118 V HA 0.563 4.724 4.120 0.069 0.000 0.291 118 V C -0.607 175.517 176.094 0.050 0.000 1.018 118 V CA -0.359 61.946 62.300 0.008 0.000 0.842 118 V CB 1.469 33.289 31.823 -0.004 0.000 0.996 118 V HN 1.059 nan 8.190 nan 0.000 0.426 119 T N 7.564 122.144 114.554 0.044 0.000 2.791 119 T HA 0.441 4.832 4.350 0.069 0.000 0.288 119 T C -2.734 171.960 174.700 -0.010 0.000 0.999 119 T CA -1.380 60.738 62.100 0.029 0.000 0.952 119 T CB 1.846 70.709 68.868 -0.008 0.000 0.938 119 T HN 0.360 nan 8.240 nan 0.000 0.444 120 P HA 0.207 nan 4.420 nan 0.000 0.269 120 P C -0.755 176.391 177.300 -0.256 0.000 1.209 120 P CA -0.361 62.528 63.100 -0.351 0.000 0.776 120 P CB 0.522 32.046 31.700 -0.294 0.000 0.876 121 Q N 1.453 121.047 119.800 -0.342 0.000 2.339 121 Q HA 0.536 4.917 4.340 0.069 0.000 0.268 121 Q C 0.599 176.466 176.000 -0.222 0.000 1.027 121 Q CA -0.513 55.156 55.803 -0.224 0.000 0.759 121 Q CB 1.669 30.285 28.738 -0.203 0.000 1.244 121 Q HN 0.776 nan 8.270 nan 0.000 0.464 122 G N 2.043 110.753 108.800 -0.150 0.000 2.562 122 G HA2 0.033 4.034 3.960 0.069 0.000 0.250 122 G HA3 0.033 4.034 3.960 0.069 0.000 0.250 122 G C 0.253 175.077 174.900 -0.126 0.000 1.269 122 G CA -0.233 44.795 45.100 -0.121 0.000 0.919 122 G HN 1.413 nan 8.290 nan 0.000 0.574 123 G N -3.081 105.660 108.800 -0.099 0.000 2.829 123 G HA2 0.483 4.485 3.960 0.069 0.000 0.628 123 G HA3 0.483 4.485 3.960 0.069 0.000 0.628 123 G C 0.289 175.165 174.900 -0.039 0.000 1.412 123 G CA 0.865 45.923 45.100 -0.071 0.000 0.864 123 G HN 3.074 nan 8.290 nan 0.000 0.544 124 T N -2.119 112.425 114.554 -0.017 0.000 2.901 124 T HA 1.041 5.432 4.350 0.069 0.000 0.293 124 T C 0.881 175.584 174.700 0.005 0.000 1.084 124 T CA 0.692 62.788 62.100 -0.007 0.000 1.008 124 T CB 1.766 70.630 68.868 -0.006 0.000 1.170 124 T HN 3.058 nan 8.240 nan 0.000 0.509 125 G N 1.414 110.217 108.800 0.006 0.000 2.526 125 G HA2 -0.095 3.907 3.960 0.069 0.000 0.250 125 G HA3 -0.095 3.907 3.960 0.069 0.000 0.250 125 G C -0.025 174.886 174.900 0.020 0.000 1.289 125 G CA 0.312 45.417 45.100 0.010 0.000 0.947 125 G HN 0.742 nan 8.290 nan 0.000 0.517 126 D N -0.326 120.085 120.400 0.019 0.000 2.106 126 D HA -0.053 4.628 4.640 0.069 0.000 0.191 126 D C 1.954 178.295 176.300 0.067 0.000 0.997 126 D CA 1.965 55.981 54.000 0.025 0.000 0.834 126 D CB -0.561 40.237 40.800 -0.003 0.000 0.956 126 D HN 1.355 nan 8.370 nan 0.000 0.448 127 c N 1.126 119.798 118.600 0.120 0.000 4.028 127 c HA -0.185 4.426 4.570 0.069 0.000 0.300 127 c C 0.292 174.529 174.090 0.246 0.000 1.399 127 c CA -0.294 56.161 56.329 0.211 0.000 2.051 127 c CB -2.425 40.145 42.510 0.101 0.000 1.318 127 c HN 0.271 nan 8.230 nan 0.000 0.696 128 K N 0.411 120.977 120.400 0.276 0.000 2.355 128 K HA 0.320 4.681 4.320 0.069 0.000 0.270 128 K C 0.702 177.583 176.600 0.469 0.000 1.003 128 K CA 0.167 56.625 56.287 0.284 0.000 0.957 128 K CB 0.413 33.023 32.500 0.182 0.000 0.939 128 K HN 0.381 nan 8.250 nan 0.000 0.482 129 T N 1.855 116.613 114.554 0.340 0.000 2.834 129 T HA 0.198 4.589 4.350 0.069 0.000 0.298 129 T C -0.033 174.858 174.700 0.319 0.000 0.966 129 T CA -0.414 61.861 62.100 0.292 0.000 1.141 129 T CB 0.738 69.701 68.868 0.159 0.000 0.905 129 T HN 0.608 nan 8.240 nan 0.000 0.535 130 A N 3.225 126.146 122.820 0.167 0.000 2.309 130 A HA 0.708 5.070 4.320 0.069 0.000 0.298 130 A C 0.305 177.803 177.584 -0.144 0.000 1.165 130 A CA -0.516 51.348 52.037 -0.288 0.000 0.821 130 A CB 0.742 19.445 19.000 -0.494 0.000 1.102 130 A HN 0.722 nan 8.150 nan 0.000 0.500 131 S N 0.122 115.734 115.700 -0.146 0.000 2.543 131 S HA 0.425 4.936 4.470 0.069 0.000 0.274 131 S C -1.572 173.023 174.600 -0.008 0.000 1.149 131 S CA -0.274 57.903 58.200 -0.038 0.000 0.866 131 S CB 1.267 64.480 63.200 0.022 0.000 1.111 131 S HN 1.563 nan 8.310 nan 0.000 0.457 132 c N 7.080 125.702 118.600 0.038 0.000 2.521 132 c HA 0.689 5.300 4.570 0.069 0.000 0.291 132 c C -1.839 172.333 174.090 0.136 0.000 1.074 132 c CA -1.606 54.778 56.329 0.092 0.000 1.495 132 c CB 0.766 43.359 42.510 0.139 0.000 1.862 132 c HN 0.755 nan 8.230 nan 0.000 0.418 133 P HA 0.163 nan 4.420 nan 0.000 0.252 133 P C 0.486 177.853 177.300 0.112 0.000 1.218 133 P CA 0.522 63.685 63.100 0.105 0.000 0.807 133 P CB 0.238 31.979 31.700 0.069 0.000 1.072 134 A N 1.092 123.958 122.820 0.076 0.000 2.322 134 A HA 0.273 4.634 4.320 0.069 0.000 0.269 134 A C 0.403 177.994 177.584 0.011 0.000 1.094 134 A CA -0.330 51.722 52.037 0.025 0.000 0.807 134 A CB -0.382 18.598 19.000 -0.034 0.000 1.047 134 A HN -0.032 nan 8.150 nan 0.000 0.487 135 N N 2.121 120.825 118.700 0.007 0.000 2.549 135 N HA 0.125 4.907 4.740 0.069 0.000 0.267 135 N C 0.791 176.146 175.510 -0.259 0.000 1.182 135 N CA -0.035 53.009 53.050 -0.011 0.000 1.019 135 N CB 0.038 38.569 38.487 0.075 0.000 1.380 135 N HN 0.263 nan 8.380 nan 0.000 0.505 136 V N 2.374 121.792 119.914 -0.826 0.000 2.594 136 V HA -0.225 3.936 4.120 0.069 0.000 0.253 136 V C 1.794 177.666 176.094 -0.370 0.000 1.069 136 V CA 1.193 63.035 62.300 -0.764 0.000 1.082 136 V CB -0.513 30.488 31.823 -1.371 0.000 0.680 136 V HN 0.637 nan 8.190 nan 0.000 0.469 137 N N 0.987 119.551 118.700 -0.226 0.000 2.205 137 N HA -0.145 4.636 4.740 0.069 0.000 0.186 137 N C 1.794 177.310 175.510 0.010 0.000 1.015 137 N CA 1.612 54.676 53.050 0.023 0.000 0.862 137 N CB -0.362 38.212 38.487 0.144 0.000 0.986 137 N HN 0.540 nan 8.380 nan 0.000 0.429 138 A N 0.244 123.057 122.820 -0.012 0.000 2.168 138 A HA 0.012 4.374 4.320 0.069 0.000 0.215 138 A C 1.777 179.364 177.584 0.004 0.000 1.152 138 A CA 1.085 53.126 52.037 0.005 0.000 0.716 138 A CB -0.048 18.956 19.000 0.007 0.000 0.794 138 A HN 0.209 nan 8.150 nan 0.000 0.465 139 V N -4.688 115.223 119.914 -0.004 0.000 3.253 139 V HA 0.275 4.437 4.120 0.069 0.000 0.320 139 V C 0.505 176.625 176.094 0.042 0.000 1.442 139 V CA -0.628 61.681 62.300 0.016 0.000 1.097 139 V CB -1.182 30.648 31.823 0.012 0.000 1.008 139 V HN 0.345 nan 8.190 nan 0.000 0.463 140 c N 5.127 123.757 118.600 0.050 0.000 2.566 140 c HA 0.562 5.173 4.570 0.069 0.000 0.393 140 c C -1.489 172.638 174.090 0.061 0.000 1.309 140 c CA -1.243 55.135 56.329 0.081 0.000 1.801 140 c CB 0.426 42.990 42.510 0.090 0.000 2.493 140 c HN 0.606 nan 8.230 nan 0.000 0.575 141 P HA 0.104 nan 4.420 nan 0.000 0.274 141 P C 0.591 177.921 177.300 0.050 0.000 1.237 141 P CA 0.192 63.332 63.100 0.066 0.000 0.793 141 P CB 0.834 32.599 31.700 0.109 0.000 0.977 142 S N 0.872 116.598 115.700 0.043 0.000 2.380 142 S HA -0.201 4.311 4.470 0.069 0.000 0.229 142 S C 1.606 176.212 174.600 0.010 0.000 1.043 142 S CA 1.804 60.020 58.200 0.026 0.000 1.038 142 S CB -0.699 62.519 63.200 0.030 0.000 0.872 142 S HN 0.659 nan 8.310 nan 0.000 0.456 143 E N 0.675 120.888 120.200 0.021 0.000 2.265 143 E HA -0.112 4.279 4.350 0.069 0.000 0.196 143 E C 1.659 178.182 176.600 -0.127 0.000 0.996 143 E CA 0.881 57.267 56.400 -0.022 0.000 0.832 143 E CB -0.389 29.344 29.700 0.055 0.000 0.756 143 E HN 0.560 nan 8.360 nan 0.000 0.491 144 L N 0.387 121.550 121.223 -0.100 0.000 2.640 144 L HA 0.174 4.555 4.340 0.069 0.000 0.230 144 L C 0.817 177.659 176.870 -0.047 0.000 1.123 144 L CA -0.189 54.572 54.840 -0.132 0.000 0.900 144 L CB 0.144 42.132 42.059 -0.117 0.000 1.146 144 L HN -0.059 nan 8.230 nan 0.000 0.484 145 Q N 1.686 121.474 119.800 -0.021 0.000 2.332 145 Q HA 0.110 4.492 4.340 0.069 0.000 0.263 145 Q C -0.078 175.914 176.000 -0.014 0.000 0.979 145 Q CA 0.405 56.210 55.803 0.004 0.000 0.885 145 Q CB 1.191 29.934 28.738 0.010 0.000 1.218 145 Q HN 0.014 nan 8.270 nan 0.000 0.405 146 K N 3.126 123.526 120.400 -0.000 0.000 2.263 146 K HA 0.241 4.602 4.320 0.069 0.000 0.272 146 K C -0.880 175.715 176.600 -0.009 0.000 1.033 146 K CA -0.361 55.917 56.287 -0.015 0.000 0.884 146 K CB 0.633 33.122 32.500 -0.018 0.000 1.107 146 K HN 0.362 nan 8.250 nan 0.000 0.460 147 K N 1.900 122.289 120.400 -0.017 0.000 2.118 147 K HA 0.358 4.719 4.320 0.069 0.000 0.254 147 K C 0.230 176.815 176.600 -0.025 0.000 0.961 147 K CA -0.984 55.294 56.287 -0.015 0.000 0.876 147 K CB 1.737 34.229 32.500 -0.013 0.000 1.077 147 K HN 0.726 nan 8.250 nan 0.000 0.440 148 G N -0.163 108.623 108.800 -0.024 0.000 2.528 148 G HA2 0.083 4.084 3.960 0.069 0.000 0.289 148 G HA3 0.083 4.084 3.960 0.069 0.000 0.289 148 G C 0.562 175.446 174.900 -0.028 0.000 1.192 148 G CA -0.627 44.454 45.100 -0.032 0.000 0.921 148 G HN 0.557 nan 8.290 nan 0.000 0.512 149 S N 0.095 115.777 115.700 -0.031 0.000 2.442 149 S HA -0.139 4.372 4.470 0.069 0.000 0.236 149 S C 1.480 176.068 174.600 -0.020 0.000 1.007 149 S CA 1.558 59.742 58.200 -0.027 0.000 0.965 149 S CB -0.119 63.062 63.200 -0.031 0.000 0.773 149 S HN 0.788 nan 8.310 nan 0.000 0.504 150 D N -0.133 120.256 120.400 -0.018 0.000 2.349 150 D HA 0.316 4.997 4.640 0.069 0.000 0.214 150 D C 1.238 177.533 176.300 -0.008 0.000 1.063 150 D CA 0.547 54.540 54.000 -0.012 0.000 0.847 150 D CB -0.426 40.367 40.800 -0.011 0.000 0.933 150 D HN 0.379 nan 8.370 nan 0.000 0.513 151 G N 0.206 109.000 108.800 -0.009 0.000 2.176 151 G HA2 -0.274 3.727 3.960 0.069 0.000 0.232 151 G HA3 -0.274 3.727 3.960 0.069 0.000 0.232 151 G C 0.449 175.348 174.900 -0.001 0.000 0.986 151 G CA 0.252 45.349 45.100 -0.005 0.000 0.643 151 G HN 0.792 nan 8.290 nan 0.000 0.522 152 S N -0.553 115.145 115.700 -0.002 0.000 2.593 152 S HA 0.620 5.131 4.470 0.069 0.000 0.269 152 S C 0.372 174.975 174.600 0.006 0.000 1.334 152 S CA -0.096 58.106 58.200 0.004 0.000 1.015 152 S CB 2.160 65.361 63.200 0.001 0.000 0.912 152 S HN 1.042 nan 8.310 nan 0.000 0.541 153 V N 2.868 122.793 119.914 0.018 0.000 2.408 153 V HA 0.190 4.352 4.120 0.069 0.000 0.267 153 V C 1.155 177.270 176.094 0.036 0.000 1.047 153 V CA -0.122 62.195 62.300 0.029 0.000 0.937 153 V CB 0.625 32.474 31.823 0.042 0.000 0.999 153 V HN 0.925 nan 8.190 nan 0.000 0.472 154 V N 2.001 121.929 119.914 0.023 0.000 3.644 154 V HA 0.761 4.922 4.120 0.069 0.000 0.267 154 V C 0.623 176.744 176.094 0.045 0.000 1.277 154 V CA 0.807 63.114 62.300 0.012 0.000 1.096 154 V CB -0.023 31.780 31.823 -0.033 0.000 0.828 154 V HN 0.923 nan 8.190 nan 0.000 0.446 155 A N -1.388 121.477 122.820 0.074 0.000 2.586 155 A HA 0.729 5.091 4.320 0.069 0.000 0.290 155 A C -1.412 176.255 177.584 0.138 0.000 1.086 155 A CA 0.107 52.215 52.037 0.118 0.000 0.665 155 A CB 1.422 20.441 19.000 0.032 0.000 1.279 155 A HN 0.577 nan 8.150 nan 0.000 0.423 156 c N 1.445 120.163 118.600 0.197 0.000 2.381 156 c HA 0.672 5.283 4.570 0.069 0.000 0.328 156 c C -0.781 173.431 174.090 0.203 0.000 1.190 156 c CA -0.667 55.782 56.329 0.200 0.000 1.369 156 c CB -0.774 41.902 42.510 0.277 0.000 2.029 156 c HN 0.829 nan 8.230 nan 0.000 0.448 157 L N 4.788 126.070 121.223 0.099 0.000 2.461 157 L HA 0.312 4.694 4.340 0.069 0.000 0.272 157 L C 1.172 178.132 176.870 0.151 0.000 1.197 157 L CA 0.995 55.863 54.840 0.046 0.000 0.836 157 L CB 0.810 42.803 42.059 -0.110 0.000 1.105 157 L HN 0.852 nan 8.230 nan 0.000 0.477 158 S N 1.222 117.022 115.700 0.166 0.000 2.632 158 S HA 0.469 4.980 4.470 0.069 0.000 0.267 158 S C 1.132 175.630 174.600 -0.170 0.000 1.276 158 S CA -0.249 58.041 58.200 0.151 0.000 0.998 158 S CB 1.115 64.478 63.200 0.272 0.000 0.953 158 S HN 0.707 nan 8.310 nan 0.000 0.547 159 A N 0.317 122.955 122.820 -0.304 0.000 1.972 159 A HA -0.077 4.284 4.320 0.069 0.000 0.219 159 A C 2.370 179.833 177.584 -0.202 0.000 1.169 159 A CA 1.453 53.175 52.037 -0.525 0.000 0.635 159 A CB -1.513 16.975 19.000 -0.854 0.000 0.810 159 A HN 1.053 nan 8.150 nan 0.000 0.446 160 c N -1.016 117.596 118.600 0.020 0.000 2.432 160 c HA -0.072 4.540 4.570 0.069 0.000 0.277 160 c C 2.646 176.743 174.090 0.011 0.000 1.249 160 c CA 1.406 57.802 56.329 0.112 0.000 1.725 160 c CB -1.366 41.231 42.510 0.146 0.000 2.028 160 c HN 0.416 nan 8.230 nan 0.000 0.477 161 V N 1.284 121.169 119.914 -0.048 0.000 2.343 161 V HA -0.171 3.990 4.120 0.069 0.000 0.247 161 V C 2.611 178.597 176.094 -0.180 0.000 1.051 161 V CA 2.435 64.683 62.300 -0.087 0.000 1.036 161 V CB -0.810 30.968 31.823 -0.074 0.000 0.654 161 V HN 0.576 nan 8.190 nan 0.000 0.451 162 K N 0.057 120.240 120.400 -0.362 0.000 2.025 162 K HA -0.071 4.291 4.320 0.069 0.000 0.207 162 K C 1.665 177.920 176.600 -0.576 0.000 1.049 162 K CA 1.974 57.882 56.287 -0.632 0.000 0.933 162 K CB -0.309 31.495 32.500 -1.161 0.000 0.714 162 K HN 0.476 nan 8.250 nan 0.000 0.438 163 F N -1.975 117.915 119.950 -0.099 0.000 2.680 163 F HA 0.285 4.853 4.527 0.068 0.000 0.290 163 F C 1.414 177.245 175.800 0.053 0.000 1.114 163 F CA 0.040 58.032 58.000 -0.013 0.000 1.333 163 F CB 0.639 39.658 39.000 0.032 0.000 1.091 163 F HN 0.204 nan 8.300 nan 0.000 0.606 164 G N 1.673 110.605 108.800 0.221 0.000 2.153 164 G HA2 -0.282 3.719 3.960 0.069 0.000 0.252 164 G HA3 -0.282 3.719 3.960 0.069 0.000 0.252 164 G C 0.223 175.219 174.900 0.160 0.000 0.994 164 G CA 0.516 45.707 45.100 0.152 0.000 0.698 164 G HN 0.458 nan 8.290 nan 0.000 0.521 165 T N -2.987 111.701 114.554 0.223 0.000 2.944 165 T HA 0.676 5.067 4.350 0.069 0.000 0.284 165 T C -1.022 173.732 174.700 0.091 0.000 1.010 165 T CA -1.260 60.920 62.100 0.134 0.000 1.025 165 T CB 2.590 71.524 68.868 0.109 0.000 1.079 165 T HN -0.112 nan 8.240 nan 0.000 0.516 166 P HA -0.155 nan 4.420 nan 0.000 0.216 166 P C 1.749 179.045 177.300 -0.008 0.000 1.150 166 P CA 1.111 64.226 63.100 0.025 0.000 0.837 166 P CB 0.012 31.716 31.700 0.008 0.000 0.786 167 Q N -1.256 118.464 119.800 -0.133 0.000 2.170 167 Q HA -0.207 4.174 4.340 0.069 0.000 0.203 167 Q C 1.307 177.154 176.000 -0.256 0.000 0.976 167 Q CA 1.660 57.296 55.803 -0.279 0.000 0.858 167 Q CB -0.620 27.792 28.738 -0.543 0.000 0.907 167 Q HN 0.318 nan 8.270 nan 0.000 0.433 168 Y N -1.591 118.769 120.300 0.099 0.000 2.524 168 Y HA 0.114 4.704 4.550 0.068 0.000 0.270 168 Y C 2.094 178.084 175.900 0.150 0.000 1.094 168 Y CA -0.209 57.967 58.100 0.127 0.000 1.276 168 Y CB 0.550 39.103 38.460 0.155 0.000 1.130 168 Y HN 0.234 nan 8.280 nan 0.000 0.536 169 c N -1.623 117.125 118.600 0.246 0.000 2.735 169 c HA 0.166 4.778 4.570 0.069 0.000 0.271 169 c C 0.987 175.152 174.090 0.124 0.000 1.281 169 c CA -0.530 55.900 56.329 0.168 0.000 1.719 169 c CB -0.969 41.616 42.510 0.124 0.000 2.024 169 c HN 0.719 nan 8.230 nan 0.000 0.566 170 c N 2.776 121.465 118.600 0.149 0.000 4.454 170 c HA -0.109 4.502 4.570 0.069 0.000 0.301 170 c C 0.918 175.075 174.090 0.113 0.000 1.366 170 c CA 0.799 57.226 56.329 0.164 0.000 2.016 170 c CB -3.353 39.282 42.510 0.208 0.000 1.253 170 c HN 0.798 nan 8.230 nan 0.000 0.770 171 T N -1.927 112.676 114.554 0.082 0.000 2.927 171 T HA 0.640 5.031 4.350 0.069 0.000 0.281 171 T C -2.363 172.369 174.700 0.054 0.000 0.998 171 T CA -1.735 60.400 62.100 0.058 0.000 1.019 171 T CB 1.343 70.238 68.868 0.045 0.000 1.061 171 T HN 0.073 nan 8.240 nan 0.000 0.518 172 P HA 0.152 nan 4.420 nan 0.000 0.266 172 P C -1.734 175.579 177.300 0.021 0.000 1.195 172 P CA -1.088 62.030 63.100 0.030 0.000 0.768 172 P CB -0.093 31.620 31.700 0.022 0.000 0.838 173 P HA 0.070 nan 4.420 nan 0.000 0.256 173 P C -0.074 177.236 177.300 0.016 0.000 1.384 173 P CA 0.592 63.698 63.100 0.011 0.000 0.879 173 P CB 0.323 32.023 31.700 0.000 0.000 1.403 174 Q N 1.296 121.115 119.800 0.032 0.000 2.404 174 Q HA 0.123 4.504 4.340 0.069 0.000 0.368 174 Q C 0.435 176.500 176.000 0.108 0.000 0.939 174 Q CA -0.246 55.587 55.803 0.049 0.000 1.099 174 Q CB 0.133 28.893 28.738 0.036 0.000 1.284 174 Q HN 0.253 nan 8.270 nan 0.000 0.421 175 N N -0.091 118.666 118.700 0.095 0.000 2.320 175 N HA -0.005 4.776 4.740 0.069 0.000 0.237 175 N C -0.336 175.259 175.510 0.141 0.000 1.129 175 N CA -0.026 53.120 53.050 0.161 0.000 0.854 175 N CB 0.568 39.116 38.487 0.102 0.000 1.083 175 N HN 0.106 nan 8.380 nan 0.000 0.504 176 T N -4.395 110.159 114.554 -0.001 0.000 2.896 176 T HA 0.458 4.850 4.350 0.069 0.000 0.297 176 T C -2.431 171.928 174.700 -0.569 0.000 1.108 176 T CA -1.575 60.349 62.100 -0.293 0.000 1.004 176 T CB 2.568 71.331 68.868 -0.176 0.000 1.159 176 T HN -0.365 nan 8.240 nan 0.000 0.499 177 P HA -0.064 nan 4.420 nan 0.000 0.215 177 P C 1.285 178.450 177.300 -0.225 0.000 1.153 177 P CA 1.165 63.872 63.100 -0.654 0.000 0.853 177 P CB 0.117 31.496 31.700 -0.535 0.000 0.788 178 E N -1.102 118.992 120.200 -0.176 0.000 2.150 178 E HA -0.115 4.277 4.350 0.069 0.000 0.193 178 E C 1.689 178.258 176.600 -0.053 0.000 0.985 178 E CA 1.729 58.076 56.400 -0.087 0.000 0.814 178 E CB -0.564 29.089 29.700 -0.078 0.000 0.752 178 E HN 0.409 nan 8.360 nan 0.000 0.466 179 T N -2.436 112.086 114.554 -0.054 0.000 3.100 179 T HA 0.040 4.431 4.350 0.069 0.000 0.253 179 T C 1.055 175.766 174.700 0.018 0.000 1.118 179 T CA -0.127 61.960 62.100 -0.021 0.000 1.058 179 T CB 0.093 68.949 68.868 -0.020 0.000 0.953 179 T HN 0.025 nan 8.240 nan 0.000 0.515 180 c N 4.410 123.049 118.600 0.065 0.000 3.169 180 c HA 0.522 5.133 4.570 0.069 0.000 0.232 180 c C -2.495 171.740 174.090 0.242 0.000 1.316 180 c CA -2.473 53.963 56.329 0.179 0.000 1.545 180 c CB -0.162 42.563 42.510 0.359 0.000 1.785 180 c HN 0.389 nan 8.230 nan 0.000 0.454 181 P HA 0.337 nan 4.420 nan 0.000 0.274 181 P C -2.664 174.552 177.300 -0.140 0.000 1.256 181 P CA -1.071 62.061 63.100 0.053 0.000 0.795 181 P CB -0.076 31.616 31.700 -0.015 0.000 1.038 182 P HA 0.113 nan 4.420 nan 0.000 0.270 182 P C 0.040 177.177 177.300 -0.272 0.000 1.223 182 P CA 0.366 63.174 63.100 -0.487 0.000 0.785 182 P CB 0.012 31.591 31.700 -0.202 0.000 0.923 183 T N -3.071 111.340 114.554 -0.238 0.000 2.858 183 T HA 0.250 4.641 4.350 0.069 0.000 0.285 183 T C 1.315 175.960 174.700 -0.093 0.000 1.052 183 T CA -0.723 61.325 62.100 -0.087 0.000 1.009 183 T CB 0.702 69.633 68.868 0.104 0.000 1.241 183 T HN 0.489 nan 8.240 nan 0.000 0.542 184 N N 0.049 118.666 118.700 -0.138 0.000 2.137 184 N HA -0.222 4.559 4.740 0.069 0.000 0.190 184 N C 1.377 176.714 175.510 -0.288 0.000 1.017 184 N CA 1.560 54.463 53.050 -0.245 0.000 0.859 184 N CB -0.583 37.677 38.487 -0.378 0.000 1.002 184 N HN 0.760 nan 8.380 nan 0.000 0.428 185 Y N 1.745 121.997 120.300 -0.080 0.000 2.184 185 Y HA -0.131 4.459 4.550 0.067 0.000 0.290 185 Y C 3.291 179.023 175.900 -0.281 0.000 1.129 185 Y CA 1.532 59.505 58.100 -0.211 0.000 1.144 185 Y CB -0.267 38.038 38.460 -0.258 0.000 0.995 185 Y HN 0.259 nan 8.280 nan 0.000 0.513 186 S N 0.007 115.691 115.700 -0.027 0.000 2.399 186 S HA -0.230 4.281 4.470 0.069 0.000 0.231 186 S C 1.821 176.473 174.600 0.086 0.000 1.022 186 S CA 1.388 59.597 58.200 0.015 0.000 0.983 186 S CB -0.383 62.777 63.200 -0.066 0.000 0.803 186 S HN 0.428 nan 8.310 nan 0.000 0.480 187 E N 1.984 122.204 120.200 0.033 0.000 2.110 187 E HA -0.072 4.320 4.350 0.069 0.000 0.193 187 E C 1.697 178.373 176.600 0.126 0.000 0.988 187 E CA 1.407 57.870 56.400 0.106 0.000 0.804 187 E CB -0.750 28.975 29.700 0.042 0.000 0.745 187 E HN 0.720 nan 8.360 nan 0.000 0.458 188 I N -0.290 120.300 120.570 0.034 0.000 2.163 188 I HA -0.269 3.942 4.170 0.069 0.000 0.243 188 I C 2.149 178.397 176.117 0.218 0.000 1.085 188 I CA 1.339 62.672 61.300 0.055 0.000 1.347 188 I CB -0.407 37.572 38.000 -0.034 0.000 1.044 188 I HN 0.132 nan 8.210 nan 0.000 0.408 189 F N -0.395 119.625 119.950 0.117 0.000 2.163 189 F HA -0.232 4.337 4.527 0.069 0.000 0.297 189 F C 2.765 178.649 175.800 0.140 0.000 1.094 189 F CA 0.945 59.014 58.000 0.114 0.000 1.290 189 F CB -0.537 38.559 39.000 0.159 0.000 1.017 189 F HN 0.238 nan 8.300 nan 0.000 0.483 190 H N 0.845 120.093 119.070 0.296 0.000 2.353 190 H HA -0.203 4.390 4.556 0.063 0.000 0.300 190 H C 1.934 177.356 175.328 0.158 0.000 1.090 190 H CA 1.948 58.127 56.048 0.218 0.000 1.327 190 H CB -0.343 29.534 29.762 0.192 0.000 1.383 190 H HN 0.232 nan 8.280 nan 0.000 0.508 191 N N 0.517 119.208 118.700 -0.015 0.000 2.142 191 N HA -0.101 4.680 4.740 0.069 0.000 0.186 191 N C 2.075 177.548 175.510 -0.063 0.000 1.023 191 N CA 1.821 54.818 53.050 -0.088 0.000 0.852 191 N CB -0.378 38.122 38.487 0.021 0.000 0.998 191 N HN 0.378 nan 8.380 nan 0.000 0.424 192 A N -0.939 121.887 122.820 0.010 0.000 1.929 192 A HA 0.098 4.459 4.320 0.069 0.000 0.216 192 A C 0.820 178.394 177.584 -0.016 0.000 1.176 192 A CA 0.975 53.009 52.037 -0.005 0.000 0.628 192 A CB -0.203 18.796 19.000 -0.002 0.000 0.816 192 A HN 0.433 nan 8.150 nan 0.000 0.444 193 c N 0.014 118.617 118.600 0.005 0.000 3.418 193 c HA 0.368 4.979 4.570 0.069 0.000 0.238 193 c C -1.884 172.239 174.090 0.054 0.000 1.205 193 c CA -0.702 55.644 56.329 0.027 0.000 1.376 193 c CB 0.942 43.475 42.510 0.039 0.000 1.826 193 c HN 0.443 nan 8.230 nan 0.000 0.513 194 P HA -0.018 nan 4.420 nan 0.000 0.230 194 P C 0.405 177.846 177.300 0.236 0.000 1.158 194 P CA 1.402 64.513 63.100 0.020 0.000 0.769 194 P CB 0.326 31.964 31.700 -0.104 0.000 0.807 195 D N -0.414 120.106 120.400 0.201 0.000 2.427 195 D HA 0.314 4.996 4.640 0.069 0.000 0.224 195 D C 0.484 176.806 176.300 0.036 0.000 1.157 195 D CA 0.077 54.242 54.000 0.275 0.000 0.828 195 D CB 0.473 41.416 40.800 0.238 0.000 0.974 195 D HN 0.112 nan 8.370 nan 0.000 0.498 196 A N 0.145 123.021 122.820 0.093 0.000 2.413 196 A HA 0.504 4.865 4.320 0.069 0.000 0.307 196 A C -0.977 176.755 177.584 0.248 0.000 1.087 196 A CA -0.658 51.382 52.037 0.006 0.000 0.750 196 A CB 1.210 20.211 19.000 0.002 0.000 1.296 196 A HN -0.081 nan 8.150 nan 0.000 0.423 197 Y N 1.697 122.031 120.300 0.056 0.000 2.544 197 Y HA 0.129 4.714 4.550 0.058 0.000 0.330 197 Y C 1.883 177.898 175.900 0.191 0.000 1.136 197 Y CA 0.031 58.199 58.100 0.114 0.000 1.417 197 Y CB 0.483 38.965 38.460 0.037 0.000 1.229 197 Y HN 0.787 nan 8.280 nan 0.000 0.532 198 S N 3.147 119.118 115.700 0.451 0.000 2.501 198 S HA 0.132 4.644 4.470 0.069 0.000 0.220 198 S C -0.091 174.871 174.600 0.603 0.000 0.997 198 S CA 0.466 58.989 58.200 0.537 0.000 0.919 198 S CB -0.367 63.156 63.200 0.539 0.000 0.778 198 S HN 0.705 nan 8.310 nan 0.000 0.523 199 Y N -3.832 116.613 120.300 0.241 0.000 2.895 199 Y HA 0.715 5.307 4.550 0.069 0.000 0.339 199 Y C 1.053 176.987 175.900 0.057 0.000 1.363 199 Y CA -0.955 57.247 58.100 0.170 0.000 1.085 199 Y CB 0.503 39.063 38.460 0.166 0.000 1.500 199 Y HN -0.095 nan 8.280 nan 0.000 0.442 200 A N 0.270 122.904 122.820 -0.310 0.000 1.940 200 A HA -0.094 4.267 4.320 0.069 0.000 0.219 200 A C 0.645 177.670 177.584 -0.932 0.000 1.176 200 A CA 1.675 53.381 52.037 -0.552 0.000 0.631 200 A CB -1.085 17.604 19.000 -0.517 0.000 0.814 200 A HN 0.723 nan 8.150 nan 0.000 0.446 201 Y N 0.103 119.709 120.300 -1.156 0.000 2.781 201 Y HA 0.175 4.764 4.550 0.066 0.000 0.326 201 Y C 0.222 175.620 175.900 -0.836 0.000 1.019 201 Y CA -1.124 56.489 58.100 -0.811 0.000 1.372 201 Y CB 0.274 38.495 38.460 -0.397 0.000 1.260 201 Y HN 0.261 nan 8.280 nan 0.000 0.546 202 D N 1.986 121.965 120.400 -0.702 0.000 2.525 202 D HA -0.110 4.571 4.640 0.069 0.000 0.235 202 D C 0.781 177.000 176.300 -0.135 0.000 1.137 202 D CA 0.569 54.442 54.000 -0.210 0.000 0.868 202 D CB 1.010 41.743 40.800 -0.110 0.000 1.180 202 D HN 0.535 nan 8.370 nan 0.000 0.465 203 D N 2.764 123.162 120.400 -0.004 0.000 2.371 203 D HA -0.127 4.554 4.640 0.069 0.000 0.221 203 D C 0.900 177.198 176.300 -0.003 0.000 0.986 203 D CA 0.821 54.815 54.000 -0.009 0.000 0.899 203 D CB -0.081 40.723 40.800 0.008 0.000 0.902 203 D HN 0.333 nan 8.370 nan 0.000 0.530 204 K N -0.077 120.346 120.400 0.039 0.000 2.404 204 K HA 0.056 4.417 4.320 0.069 0.000 0.194 204 K C 0.759 177.428 176.600 0.115 0.000 1.023 204 K CA -0.454 55.901 56.287 0.113 0.000 1.094 204 K CB 0.369 33.064 32.500 0.325 0.000 0.841 204 K HN 0.083 nan 8.250 nan 0.000 0.523 205 R N 0.500 120.896 120.500 -0.173 0.000 2.502 205 R HA -0.067 4.314 4.340 0.069 0.000 0.292 205 R C 0.608 176.926 176.300 0.029 0.000 0.998 205 R CA 1.336 57.240 56.100 -0.326 0.000 1.056 205 R CB -0.009 29.995 30.300 -0.494 0.000 0.939 205 R HN 0.366 nan 8.270 nan 0.000 0.411 206 G N 2.550 111.493 108.800 0.239 0.000 2.179 206 G HA2 -0.354 3.647 3.960 0.069 0.000 0.260 206 G HA3 -0.354 3.647 3.960 0.069 0.000 0.260 206 G C 0.659 175.717 174.900 0.265 0.000 0.977 206 G CA 0.703 45.996 45.100 0.321 0.000 0.641 206 G HN 0.772 nan 8.290 nan 0.000 0.533 207 T N -2.137 112.478 114.554 0.101 0.000 3.081 207 T HA 0.478 4.869 4.350 0.069 0.000 0.250 207 T C 0.685 175.159 174.700 -0.378 0.000 1.100 207 T CA 0.169 62.178 62.100 -0.153 0.000 1.038 207 T CB -0.076 68.617 68.868 -0.291 0.000 0.962 207 T HN 0.297 nan 8.240 nan 0.000 0.516 208 F N 2.322 122.216 119.950 -0.093 0.000 2.334 208 F HA 0.627 5.205 4.527 0.085 0.000 0.365 208 F C 0.589 175.961 175.800 -0.713 0.000 1.124 208 F CA -0.640 57.100 58.000 -0.433 0.000 1.166 208 F CB 1.174 39.808 39.000 -0.611 0.000 1.355 208 F HN -0.005 nan 8.300 nan 0.000 0.532 209 T N 2.443 116.846 114.554 -0.251 0.000 2.894 209 T HA 0.653 5.044 4.350 0.069 0.000 0.309 209 T C -1.733 173.045 174.700 0.130 0.000 1.208 209 T CA -0.500 61.491 62.100 -0.181 0.000 1.016 209 T CB 1.512 70.117 68.868 -0.439 0.000 1.192 209 T HN 0.659 nan 8.240 nan 0.000 0.491 210 c N 4.531 123.235 118.600 0.174 0.000 3.006 210 c HA 0.647 5.258 4.570 0.069 0.000 0.359 210 c C -1.158 172.981 174.090 0.082 0.000 1.103 210 c CA -0.798 55.629 56.329 0.162 0.000 1.286 210 c CB 0.820 43.482 42.510 0.253 0.000 1.694 210 c HN 0.965 nan 8.230 nan 0.000 0.511 211 N N 1.624 120.343 118.700 0.032 0.000 2.482 211 N HA 0.584 5.365 4.740 0.069 0.000 0.279 211 N C 0.692 176.212 175.510 0.017 0.000 1.182 211 N CA 0.707 53.771 53.050 0.023 0.000 0.969 211 N CB 1.401 39.894 38.487 0.009 0.000 1.201 211 N HN 1.544 nan 8.380 nan 0.000 0.523 212 G N -0.673 108.140 108.800 0.022 0.000 2.171 212 G HA2 -0.092 3.909 3.960 0.069 0.000 0.238 212 G HA3 -0.092 3.909 3.960 0.069 0.000 0.238 212 G C 0.655 175.555 174.900 -0.001 0.000 1.039 212 G CA 0.520 45.625 45.100 0.008 0.000 0.759 212 G HN 1.219 nan 8.290 nan 0.000 0.501 213 G N -0.289 108.527 108.800 0.026 0.000 2.366 213 G HA2 -0.073 3.929 3.960 0.069 0.000 0.299 213 G HA3 -0.073 3.929 3.960 0.069 0.000 0.299 213 G C -0.693 174.179 174.900 -0.047 0.000 1.020 213 G CA 0.391 45.505 45.100 0.024 0.000 1.026 213 G HN 1.182 nan 8.290 nan 0.000 0.512 214 P HA 0.143 nan 4.420 nan 0.000 0.270 214 P C 0.188 177.247 177.300 -0.401 0.000 1.223 214 P CA -0.252 62.670 63.100 -0.296 0.000 0.785 214 P CB 0.832 32.255 31.700 -0.462 0.000 0.923 215 N N 0.322 118.782 118.700 -0.401 0.000 2.413 215 N HA 0.303 5.084 4.740 0.069 0.000 0.266 215 N C -0.556 174.589 175.510 -0.607 0.000 1.238 215 N CA 0.137 52.974 53.050 -0.356 0.000 0.972 215 N CB 0.241 38.597 38.487 -0.219 0.000 1.210 215 N HN 0.429 nan 8.380 nan 0.000 0.547 216 Y N -0.940 119.241 120.300 -0.200 0.000 2.492 216 Y HA 0.527 5.107 4.550 0.050 0.000 0.346 216 Y C -0.316 175.423 175.900 -0.269 0.000 0.997 216 Y CA -1.143 56.833 58.100 -0.207 0.000 1.025 216 Y CB 1.713 40.080 38.460 -0.155 0.000 1.263 216 Y HN 0.490 nan 8.280 nan 0.000 0.454 217 A N 4.108 126.886 122.820 -0.070 0.000 2.271 217 A HA 0.753 5.114 4.320 0.069 0.000 0.317 217 A C -0.871 176.599 177.584 -0.190 0.000 1.245 217 A CA -0.560 51.378 52.037 -0.164 0.000 0.857 217 A CB 0.053 18.976 19.000 -0.127 0.000 1.175 217 A HN 0.733 nan 8.150 nan 0.000 0.512 218 I N 2.810 123.165 120.570 -0.358 0.000 2.312 218 I HA 0.278 4.489 4.170 0.069 0.000 0.290 218 I C -0.207 175.614 176.117 -0.493 0.000 1.008 218 I CA -0.038 61.014 61.300 -0.413 0.000 1.226 218 I CB 1.732 39.400 38.000 -0.555 0.000 1.371 218 I HN 0.529 nan 8.210 nan 0.000 0.468 219 T N 6.389 120.689 114.554 -0.423 0.000 2.779 219 T HA 0.503 4.895 4.350 0.069 0.000 0.280 219 T C -0.340 174.106 174.700 -0.424 0.000 0.987 219 T CA -0.378 61.504 62.100 -0.364 0.000 0.966 219 T CB 0.622 69.397 68.868 -0.155 0.000 0.933 219 T HN 0.102 nan 8.240 nan 0.000 0.442 220 F N 0.895 120.867 119.950 0.036 0.000 2.396 220 F HA 0.332 4.904 4.527 0.076 0.000 0.343 220 F C 1.190 176.981 175.800 -0.016 0.000 1.104 220 F CA -0.699 57.312 58.000 0.018 0.000 1.161 220 F CB 0.391 39.395 39.000 0.005 0.000 1.146 220 F HN 0.642 nan 8.300 nan 0.000 0.522 221 c N 2.853 121.554 118.600 0.167 0.000 4.056 221 c HA -0.136 4.475 4.570 0.069 0.000 0.302 221 c C -1.599 172.522 174.090 0.052 0.000 1.356 221 c CA -1.440 54.945 56.329 0.092 0.000 2.074 221 c CB -2.947 39.573 42.510 0.017 0.000 1.328 221 c HN 0.545 nan 8.230 nan 0.000 0.684 222 P HA 0.000 nan 4.420 nan 0.000 0.216 222 P CA 0.000 63.112 63.100 0.020 0.000 0.800 222 P CB 0.000 31.707 31.700 0.012 0.000 0.726