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 1nba_1_C DATA FIRST_RESID 7 DATA SEQUENCE TFNDIEARLA AVLEEAFEAG TSIYNERGFK RRIGYGNRPA VIHIDLANAW DATA SEQUENCE TQPGHPFSCP GMETIIPNVQ RINEAARAKG VPVFYTTNVY RNRDASSGTN DATA SEQUENCE DMGLWYSKIP TETLPADSYW AQIDDRIAPA DGEVVIEKNR ASAFPGTNLE DATA SEQUENCE LFLTSNRIDT LIVTGATAAG CVRHTVEDAI AKGFRPIIPR ETIGDRVPGV DATA SEQUENCE VQWNLYDIDN KFGDVESTDS VVQYLDALPQ FEDTVPKTLS DPQPEVEAPA DATA SEQUENCE DPV 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.490 174.700 -0.349 0.000 1.109 7 T CA 0.000 61.910 62.100 -0.317 0.000 1.349 7 T CB 0.000 68.796 68.868 -0.120 0.000 0.612 8 F N 2.559 122.512 119.950 0.006 0.000 2.518 8 F HA 0.503 5.030 4.527 0.000 0.000 0.323 8 F C 1.352 177.154 175.800 0.005 0.000 1.129 8 F CA -1.258 56.745 58.000 0.004 0.000 0.920 8 F CB 1.613 40.616 39.000 0.004 0.000 1.160 8 F HN 0.757 nan 8.300 nan 0.000 0.440 9 N N 1.890 120.704 118.700 0.190 0.000 2.137 9 N HA -0.237 4.503 4.740 0.000 0.000 0.190 9 N C 1.599 177.161 175.510 0.088 0.000 1.017 9 N CA 1.852 54.964 53.050 0.103 0.000 0.859 9 N CB 0.029 38.561 38.487 0.075 0.000 1.002 9 N HN 0.751 nan 8.380 nan 0.000 0.428 10 D N 0.373 120.830 120.400 0.095 0.000 2.149 10 D HA -0.205 4.435 4.640 0.000 0.000 0.198 10 D C 1.952 178.294 176.300 0.070 0.000 0.990 10 D CA 0.970 55.005 54.000 0.059 0.000 0.839 10 D CB -0.427 40.389 40.800 0.027 0.000 0.948 10 D HN 0.476 nan 8.370 nan 0.000 0.460 11 I N 1.045 121.685 120.570 0.116 0.000 2.202 11 I HA -0.236 3.934 4.170 0.000 0.000 0.242 11 I C 2.713 178.869 176.117 0.066 0.000 1.091 11 I CA 1.101 62.461 61.300 0.100 0.000 1.368 11 I CB -0.230 37.854 38.000 0.139 0.000 1.058 11 I HN -0.053 nan 8.210 nan 0.000 0.410 12 E N 1.621 121.857 120.200 0.060 0.000 2.070 12 E HA -0.259 4.091 4.350 0.000 0.000 0.197 12 E C 2.040 178.656 176.600 0.027 0.000 1.004 12 E CA 2.125 58.547 56.400 0.037 0.000 0.805 12 E CB -0.191 29.529 29.700 0.033 0.000 0.744 12 E HN 0.442 nan 8.360 nan 0.000 0.451 13 A N 0.476 123.313 122.820 0.028 0.000 1.897 13 A HA -0.073 4.247 4.320 0.000 0.000 0.215 13 A C 2.285 179.875 177.584 0.010 0.000 1.181 13 A CA 1.287 53.335 52.037 0.018 0.000 0.620 13 A CB -0.440 18.570 19.000 0.018 0.000 0.821 13 A HN 0.094 nan 8.150 nan 0.000 0.443 14 R N -0.568 119.941 120.500 0.015 0.000 2.083 14 R HA -0.141 4.199 4.340 0.000 0.000 0.237 14 R C 2.091 178.389 176.300 -0.004 0.000 1.137 14 R CA 1.752 57.856 56.100 0.006 0.000 0.951 14 R CB -1.110 29.200 30.300 0.016 0.000 0.851 14 R HN 0.508 nan 8.270 nan 0.000 0.434 15 L N 0.703 121.933 121.223 0.011 0.000 1.989 15 L HA -0.125 4.215 4.340 0.000 0.000 0.211 15 L C 2.296 179.153 176.870 -0.021 0.000 1.071 15 L CA 2.396 57.244 54.840 0.012 0.000 0.749 15 L CB -0.965 41.121 42.059 0.046 0.000 0.890 15 L HN 0.190 nan 8.230 nan 0.000 0.431 16 A N -0.556 122.255 122.820 -0.015 0.000 1.908 16 A HA -0.171 4.150 4.320 0.000 0.000 0.218 16 A C 2.438 179.980 177.584 -0.070 0.000 1.181 16 A CA 2.212 54.230 52.037 -0.032 0.000 0.627 16 A CB -1.266 17.732 19.000 -0.003 0.000 0.818 16 A HN 0.628 nan 8.150 nan 0.000 0.445 17 A N -0.777 122.013 122.820 -0.051 0.000 1.873 17 A HA 0.037 4.357 4.320 0.000 0.000 0.215 17 A C 2.235 179.761 177.584 -0.097 0.000 1.186 17 A CA 1.764 53.766 52.037 -0.058 0.000 0.616 17 A CB -0.900 18.080 19.000 -0.033 0.000 0.823 17 A HN 0.409 nan 8.150 nan 0.000 0.442 18 V N 0.154 120.010 119.914 -0.098 0.000 2.358 18 V HA -0.216 3.904 4.120 0.000 0.000 0.246 18 V C 2.541 178.503 176.094 -0.220 0.000 1.047 18 V CA 1.716 63.944 62.300 -0.119 0.000 1.035 18 V CB -0.793 30.982 31.823 -0.079 0.000 0.658 18 V HN 0.545 nan 8.190 nan 0.000 0.452 19 L N -0.011 121.033 121.223 -0.299 0.000 2.079 19 L HA -0.221 4.119 4.340 0.000 0.000 0.210 19 L C 2.662 178.953 176.870 -0.966 0.000 1.081 19 L CA 1.805 56.253 54.840 -0.652 0.000 0.752 19 L CB -0.532 41.148 42.059 -0.631 0.000 0.896 19 L HN 0.370 nan 8.230 nan 0.000 0.433 20 E N 0.629 120.517 120.200 -0.521 0.000 2.110 20 E HA -0.227 4.123 4.350 0.000 0.000 0.193 20 E C 1.923 178.414 176.600 -0.182 0.000 0.988 20 E CA 1.452 57.680 56.400 -0.286 0.000 0.804 20 E CB 0.026 29.672 29.700 -0.089 0.000 0.745 20 E HN 0.453 nan 8.360 nan 0.000 0.458 21 E N -0.073 120.025 120.200 -0.170 0.000 2.031 21 E HA -0.194 4.156 4.350 0.000 0.000 0.193 21 E C 2.109 178.645 176.600 -0.106 0.000 0.994 21 E CA 1.151 57.491 56.400 -0.101 0.000 0.800 21 E CB -0.308 29.339 29.700 -0.089 0.000 0.752 21 E HN 0.373 nan 8.360 nan 0.000 0.447 22 A N 1.027 123.732 122.820 -0.192 0.000 1.940 22 A HA -0.184 4.136 4.320 0.000 0.000 0.219 22 A C 1.890 179.451 177.584 -0.038 0.000 1.176 22 A CA 1.293 53.245 52.037 -0.142 0.000 0.631 22 A CB -0.644 18.232 19.000 -0.208 0.000 0.814 22 A HN 0.154 nan 8.150 nan 0.000 0.446 23 F N -0.259 119.544 119.950 -0.244 0.000 2.186 23 F HA -0.020 4.507 4.527 0.000 0.000 0.299 23 F C 2.302 178.085 175.800 -0.030 0.000 1.090 23 F CA 0.940 58.723 58.000 -0.363 0.000 1.307 23 F CB -1.154 37.613 39.000 -0.389 0.000 1.019 23 F HN 0.348 nan 8.300 nan 0.000 0.489 24 E N 0.133 120.434 120.200 0.169 0.000 2.051 24 E HA -0.169 4.181 4.350 0.000 0.000 0.192 24 E C 2.407 179.071 176.600 0.107 0.000 0.991 24 E CA 1.242 57.720 56.400 0.130 0.000 0.799 24 E CB -0.203 29.540 29.700 0.071 0.000 0.748 24 E HN 0.246 nan 8.360 nan 0.000 0.449 25 A N 0.510 123.370 122.820 0.066 0.000 1.883 25 A HA -0.139 4.181 4.320 0.000 0.000 0.217 25 A C 2.401 180.009 177.584 0.040 0.000 1.186 25 A CA 1.885 53.942 52.037 0.034 0.000 0.624 25 A CB -1.307 17.694 19.000 0.003 0.000 0.822 25 A HN 0.433 nan 8.150 nan 0.000 0.444 26 G N -1.183 107.679 108.800 0.103 0.000 2.421 26 G HA2 -0.170 3.790 3.960 0.000 0.000 0.216 26 G HA3 -0.170 3.790 3.960 0.000 0.000 0.216 26 G C 1.570 176.543 174.900 0.121 0.000 1.171 26 G CA 1.665 46.824 45.100 0.098 0.000 0.775 26 G HN 0.435 nan 8.290 nan 0.000 0.543 27 T N 0.680 115.421 114.554 0.311 0.000 2.788 27 T HA -0.147 4.203 4.350 0.000 0.000 0.268 27 T C 2.642 177.441 174.700 0.165 0.000 1.044 27 T CA 1.600 63.881 62.100 0.301 0.000 1.139 27 T CB -0.288 68.744 68.868 0.274 0.000 0.867 27 T HN 0.358 nan 8.240 nan 0.000 0.454 28 S N 0.778 116.536 115.700 0.096 0.000 2.356 28 S HA -0.074 4.396 4.470 0.000 0.000 0.223 28 S C 2.033 176.645 174.600 0.020 0.000 1.032 28 S CA 1.030 59.262 58.200 0.053 0.000 1.005 28 S CB -0.477 62.742 63.200 0.032 0.000 0.867 28 S HN 0.489 nan 8.310 nan 0.000 0.449 29 I N -0.063 120.475 120.570 -0.054 0.000 2.202 29 I HA -0.142 4.028 4.170 0.000 0.000 0.242 29 I C 2.156 178.208 176.117 -0.108 0.000 1.091 29 I CA 1.356 62.577 61.300 -0.131 0.000 1.368 29 I CB -0.545 37.301 38.000 -0.257 0.000 1.058 29 I HN 0.306 nan 8.210 nan 0.000 0.410 30 Y N 1.282 121.557 120.300 -0.043 0.000 2.193 30 Y HA -0.269 4.281 4.550 0.000 0.000 0.285 30 Y C 2.515 178.462 175.900 0.078 0.000 1.166 30 Y CA 1.284 59.361 58.100 -0.039 0.000 1.181 30 Y CB -0.911 37.516 38.460 -0.056 0.000 0.976 30 Y HN 0.254 nan 8.280 nan 0.000 0.520 31 N N 0.270 119.094 118.700 0.208 0.000 2.142 31 N HA -0.157 4.583 4.740 0.000 0.000 0.186 31 N C 1.724 177.301 175.510 0.112 0.000 1.023 31 N CA 1.566 54.701 53.050 0.142 0.000 0.852 31 N CB -0.426 38.121 38.487 0.100 0.000 0.998 31 N HN 0.621 nan 8.380 nan 0.000 0.424 32 E N 0.366 120.616 120.200 0.083 0.000 2.409 32 E HA -0.048 4.302 4.350 0.000 0.000 0.198 32 E C 1.384 178.039 176.600 0.091 0.000 1.024 32 E CA 1.039 57.477 56.400 0.064 0.000 0.861 32 E CB -0.050 29.669 29.700 0.032 0.000 0.788 32 E HN 0.226 nan 8.360 nan 0.000 0.521 33 R N -0.647 119.950 120.500 0.162 0.000 2.335 33 R HA 0.277 4.617 4.340 0.000 0.000 0.210 33 R C 0.817 177.276 176.300 0.266 0.000 0.892 33 R CA 0.423 56.672 56.100 0.248 0.000 1.048 33 R CB 0.827 31.348 30.300 0.368 0.000 1.067 33 R HN 0.306 nan 8.270 nan 0.000 0.524 34 G N 0.511 109.441 108.800 0.217 0.000 2.131 34 G HA2 -0.260 3.700 3.960 0.000 0.000 0.223 34 G HA3 -0.260 3.700 3.960 0.000 0.000 0.223 34 G C -0.027 174.898 174.900 0.042 0.000 0.990 34 G CA -0.339 44.812 45.100 0.085 0.000 0.671 34 G HN 0.113 nan 8.290 nan 0.000 0.521 35 F N -0.423 119.534 119.950 0.012 0.000 2.291 35 F HA 0.656 5.183 4.527 0.000 0.000 0.305 35 F C 1.658 177.378 175.800 -0.134 0.000 1.171 35 F CA 0.145 58.101 58.000 -0.074 0.000 1.090 35 F CB 0.496 39.470 39.000 -0.042 0.000 1.436 35 F HN 0.141 nan 8.300 nan 0.000 0.509 36 K N 0.739 121.104 120.400 -0.058 0.000 3.125 36 K HA -0.194 4.126 4.320 0.000 0.000 0.268 36 K C -0.409 176.133 176.600 -0.098 0.000 1.078 36 K CA 0.099 56.294 56.287 -0.152 0.000 0.775 36 K CB -0.542 31.870 32.500 -0.145 0.000 1.253 36 K HN 0.566 nan 8.250 nan 0.000 0.486 37 R N 0.458 120.894 120.500 -0.107 0.000 2.580 37 R HA 0.301 4.641 4.340 0.000 0.000 0.267 37 R C 0.183 176.427 176.300 -0.094 0.000 1.125 37 R CA -0.627 55.420 56.100 -0.088 0.000 1.188 37 R CB 0.344 30.584 30.300 -0.099 0.000 1.155 37 R HN 0.095 nan 8.270 nan 0.000 0.586 38 R N 1.492 121.945 120.500 -0.079 0.000 2.255 38 R HA 0.161 4.501 4.340 0.000 0.000 0.326 38 R C 1.108 177.351 176.300 -0.094 0.000 0.986 38 R CA -0.238 55.809 56.100 -0.088 0.000 0.847 38 R CB 0.879 31.138 30.300 -0.069 0.000 1.111 38 R HN 0.709 nan 8.270 nan 0.000 0.452 39 I N 1.248 121.749 120.570 -0.114 0.000 2.315 39 I HA -0.090 4.080 4.170 0.000 0.000 0.248 39 I C 0.650 176.703 176.117 -0.107 0.000 1.117 39 I CA 1.713 62.950 61.300 -0.105 0.000 1.404 39 I CB 0.126 38.063 38.000 -0.105 0.000 1.071 39 I HN 0.894 nan 8.210 nan 0.000 0.419 40 G N -0.995 107.710 108.800 -0.158 0.000 2.712 40 G HA2 -0.271 3.689 3.960 0.000 0.000 0.686 40 G HA3 -0.271 3.689 3.960 0.000 0.000 0.686 40 G C -0.789 173.997 174.900 -0.190 0.000 1.321 40 G CA -0.508 44.505 45.100 -0.145 0.000 0.813 40 G HN 0.204 nan 8.290 nan 0.000 0.599 41 Y N 0.722 120.926 120.300 -0.159 0.000 2.346 41 Y HA 0.478 5.028 4.550 0.000 0.000 0.330 41 Y C 1.564 177.408 175.900 -0.094 0.000 1.178 41 Y CA 1.107 59.044 58.100 -0.272 0.000 1.331 41 Y CB 1.199 39.296 38.460 -0.605 0.000 1.253 41 Y HN 0.862 nan 8.280 nan 0.000 0.529 42 G N 1.191 110.073 108.800 0.136 0.000 2.531 42 G HA2 0.125 4.085 3.960 0.000 0.000 0.281 42 G HA3 0.125 4.085 3.960 0.000 0.000 0.281 42 G C 0.125 175.186 174.900 0.269 0.000 1.382 42 G CA -0.776 44.423 45.100 0.165 0.000 1.045 42 G HN 0.813 nan 8.290 nan 0.000 0.533 43 N N -1.392 117.432 118.700 0.206 0.000 2.254 43 N HA 0.107 4.847 4.740 0.000 0.000 0.190 43 N C 0.584 176.188 175.510 0.157 0.000 1.107 43 N CA -0.027 53.131 53.050 0.180 0.000 0.869 43 N CB 0.676 39.217 38.487 0.090 0.000 0.983 43 N HN 0.241 nan 8.380 nan 0.000 0.487 44 R N 1.509 122.127 120.500 0.196 0.000 2.721 44 R HA 0.271 4.611 4.340 0.000 0.000 0.272 44 R C -3.034 173.462 176.300 0.327 0.000 1.721 44 R CA -1.477 54.736 56.100 0.188 0.000 1.325 44 R CB 1.437 31.777 30.300 0.067 0.000 1.271 44 R HN -0.060 nan 8.270 nan 0.000 0.556 45 P HA 0.549 nan 4.420 nan 0.000 0.285 45 P C -1.450 175.989 177.300 0.231 0.000 1.285 45 P CA -0.599 62.695 63.100 0.323 0.000 0.854 45 P CB 2.284 34.220 31.700 0.394 0.000 1.180 46 A N 0.561 123.455 122.820 0.123 0.000 2.539 46 A HA 0.654 4.974 4.320 0.000 0.000 0.296 46 A C -1.162 176.418 177.584 -0.008 0.000 1.073 46 A CA -0.652 51.407 52.037 0.035 0.000 0.700 46 A CB 1.345 20.399 19.000 0.090 0.000 1.296 46 A HN 0.256 nan 8.150 nan 0.000 0.405 47 V N 1.767 121.633 119.914 -0.079 0.000 2.581 47 V HA 0.635 4.755 4.120 0.000 0.000 0.303 47 V C -0.404 175.512 176.094 -0.298 0.000 1.041 47 V CA -0.438 61.739 62.300 -0.206 0.000 0.907 47 V CB 1.649 33.303 31.823 -0.282 0.000 0.994 47 V HN 0.784 nan 8.190 nan 0.000 0.442 48 I N 3.124 123.453 120.570 -0.401 0.000 2.534 48 I HA 0.495 4.665 4.170 0.000 0.000 0.288 48 I C -1.108 174.714 176.117 -0.492 0.000 1.077 48 I CA -0.442 60.619 61.300 -0.399 0.000 1.051 48 I CB 1.480 39.311 38.000 -0.281 0.000 1.234 48 I HN 0.643 nan 8.210 nan 0.000 0.425 49 H N 8.129 127.037 119.070 -0.270 0.000 2.597 49 H HA 0.370 4.926 4.556 0.000 0.000 0.303 49 H C -0.405 174.825 175.328 -0.164 0.000 1.057 49 H CA -0.579 55.333 56.048 -0.228 0.000 1.261 49 H CB 1.477 31.042 29.762 -0.329 0.000 1.397 49 H HN 0.347 nan 8.280 nan 0.000 0.461 50 I N 4.062 124.591 120.570 -0.068 0.000 2.308 50 I HA -0.043 4.127 4.170 0.000 0.000 0.293 50 I C 0.247 176.224 176.117 -0.234 0.000 1.078 50 I CA -0.279 60.935 61.300 -0.143 0.000 1.292 50 I CB -0.216 37.705 38.000 -0.132 0.000 1.423 50 I HN 0.596 nan 8.210 nan 0.000 0.493 51 D N 5.031 125.237 120.400 -0.323 0.000 2.686 51 D HA -0.220 4.420 4.640 0.000 0.000 0.235 51 D C 0.196 176.254 176.300 -0.402 0.000 1.160 51 D CA 0.743 54.367 54.000 -0.628 0.000 0.645 51 D CB -0.983 38.947 40.800 -1.451 0.000 1.039 51 D HN 0.489 nan 8.370 nan 0.000 0.423 52 L N -0.309 120.860 121.223 -0.090 0.000 2.536 52 L HA 0.466 4.806 4.340 0.000 0.000 0.242 52 L C 0.985 177.918 176.870 0.105 0.000 1.280 52 L CA -0.216 54.650 54.840 0.044 0.000 1.221 52 L CB 0.043 42.128 42.059 0.043 0.000 1.449 52 L HN 0.162 nan 8.230 nan 0.000 0.405 53 A N 0.410 123.359 122.820 0.215 0.000 2.350 53 A HA 0.398 4.718 4.320 0.000 0.000 0.318 53 A C 0.706 178.458 177.584 0.278 0.000 1.132 53 A CA -0.634 51.538 52.037 0.224 0.000 0.811 53 A CB 0.808 19.988 19.000 0.300 0.000 1.313 53 A HN 0.565 nan 8.150 nan 0.000 0.454 54 N N 0.331 119.088 118.700 0.095 0.000 2.192 54 N HA -0.192 4.548 4.740 0.000 0.000 0.188 54 N C 1.734 177.429 175.510 0.309 0.000 1.013 54 N CA 1.298 54.408 53.050 0.099 0.000 0.863 54 N CB -0.143 38.157 38.487 -0.313 0.000 0.990 54 N HN 0.738 nan 8.380 nan 0.000 0.430 55 A N 0.442 123.336 122.820 0.123 0.000 2.019 55 A HA -0.131 4.189 4.320 0.000 0.000 0.219 55 A C 1.578 178.898 177.584 -0.440 0.000 1.164 55 A CA 0.929 52.679 52.037 -0.477 0.000 0.644 55 A CB -0.459 17.680 19.000 -1.436 0.000 0.805 55 A HN 0.477 nan 8.150 nan 0.000 0.449 56 W N -0.591 120.727 121.300 0.031 0.000 2.630 56 W HA -0.007 4.653 4.660 0.000 0.000 0.275 56 W C 2.453 179.025 176.519 0.088 0.000 1.192 56 W CA 1.211 58.602 57.345 0.078 0.000 1.410 56 W CB -0.847 28.656 29.460 0.072 0.000 1.075 56 W HN 0.500 nan 8.180 nan 0.000 0.581 57 T N -1.554 113.181 114.554 0.301 0.000 3.043 57 T HA 0.019 4.369 4.350 0.000 0.000 0.263 57 T C 0.812 175.622 174.700 0.183 0.000 1.094 57 T CA 0.653 62.876 62.100 0.206 0.000 1.127 57 T CB 0.037 69.002 68.868 0.161 0.000 0.905 57 T HN -0.231 nan 8.240 nan 0.000 0.490 58 Q N 2.353 122.292 119.800 0.232 0.000 2.245 58 Q HA 0.450 4.790 4.340 0.000 0.000 0.256 58 Q C -2.582 173.571 176.000 0.255 0.000 0.942 58 Q CA -2.802 53.164 55.803 0.272 0.000 0.896 58 Q CB 1.651 30.635 28.738 0.411 0.000 1.272 58 Q HN 0.261 nan 8.270 nan 0.000 0.442 59 P HA 0.082 nan 4.420 nan 0.000 0.272 59 P C 0.414 177.815 177.300 0.168 0.000 1.240 59 P CA 0.507 63.695 63.100 0.146 0.000 0.791 59 P CB 0.717 32.483 31.700 0.111 0.000 0.978 60 G N -1.181 107.659 108.800 0.067 0.000 2.213 60 G HA2 -0.189 3.771 3.960 0.000 0.000 0.236 60 G HA3 -0.189 3.771 3.960 0.000 0.000 0.236 60 G C 0.323 175.124 174.900 -0.165 0.000 0.991 60 G CA 0.024 45.134 45.100 0.017 0.000 0.629 60 G HN 0.857 nan 8.290 nan 0.000 0.517 61 H N 2.055 120.911 119.070 -0.358 0.000 2.483 61 H HA 0.402 4.958 4.556 0.000 0.000 0.338 61 H C -1.220 173.933 175.328 -0.291 0.000 1.152 61 H CA -0.937 54.785 56.048 -0.543 0.000 1.264 61 H CB 2.170 31.441 29.762 -0.817 0.000 1.510 61 H HN 0.030 nan 8.280 nan 0.000 0.530 62 P HA -0.125 nan 4.420 nan 0.000 0.226 62 P C 0.547 177.779 177.300 -0.114 0.000 1.146 62 P CA 1.090 64.103 63.100 -0.144 0.000 0.773 62 P CB -0.010 31.588 31.700 -0.171 0.000 0.772 63 F N -0.512 119.365 119.950 -0.121 0.000 2.664 63 F HA 0.181 4.708 4.527 0.000 0.000 0.303 63 F C 1.121 176.751 175.800 -0.283 0.000 1.092 63 F CA -0.201 57.613 58.000 -0.310 0.000 1.305 63 F CB -0.155 38.368 39.000 -0.795 0.000 1.054 63 F HN -0.291 nan 8.300 nan 0.000 0.565 64 S N 0.369 116.050 115.700 -0.032 0.000 2.549 64 S HA 0.105 4.575 4.470 0.000 0.000 0.286 64 S C -0.030 174.612 174.600 0.071 0.000 1.314 64 S CA -0.248 57.966 58.200 0.024 0.000 1.062 64 S CB 0.264 63.480 63.200 0.027 0.000 0.865 64 S HN 0.153 nan 8.310 nan 0.000 0.498 65 C N 5.889 125.270 119.300 0.136 0.000 2.351 65 C HA 0.574 5.034 4.460 0.000 0.000 0.326 65 C C -1.635 173.412 174.990 0.096 0.000 1.272 65 C CA -1.481 57.614 59.018 0.128 0.000 1.650 65 C CB 0.779 28.628 27.740 0.182 0.000 2.257 65 C HN 0.671 nan 8.230 nan 0.000 0.505 66 P HA 0.322 nan 4.420 nan 0.000 0.274 66 P C 0.586 177.918 177.300 0.053 0.000 1.256 66 P CA 0.723 63.854 63.100 0.052 0.000 0.795 66 P CB 0.557 32.277 31.700 0.033 0.000 1.038 67 G N 0.085 108.913 108.800 0.047 0.000 2.176 67 G HA2 -0.260 3.700 3.960 0.000 0.000 0.253 67 G HA3 -0.260 3.700 3.960 0.000 0.000 0.253 67 G C 0.987 175.916 174.900 0.048 0.000 0.979 67 G CA 0.270 45.396 45.100 0.043 0.000 0.641 67 G HN 0.366 nan 8.290 nan 0.000 0.530 68 M N 0.278 119.914 119.600 0.059 0.000 2.358 68 M HA -0.016 4.464 4.480 0.000 0.000 0.264 68 M C 2.173 178.501 176.300 0.047 0.000 1.064 68 M CA 2.019 57.355 55.300 0.060 0.000 1.093 68 M CB -0.869 31.777 32.600 0.076 0.000 1.401 68 M HN 0.501 nan 8.290 nan 0.000 0.440 69 E N -0.537 119.689 120.200 0.043 0.000 2.268 69 E HA -0.087 4.263 4.350 0.000 0.000 0.195 69 E C 1.844 178.463 176.600 0.031 0.000 0.995 69 E CA 1.542 57.963 56.400 0.035 0.000 0.836 69 E CB -0.576 29.143 29.700 0.033 0.000 0.763 69 E HN 0.480 nan 8.360 nan 0.000 0.491 70 T N 0.022 114.595 114.554 0.033 0.000 2.983 70 T HA 0.165 4.515 4.350 0.000 0.000 0.250 70 T C 1.988 176.707 174.700 0.031 0.000 1.037 70 T CA 0.231 62.349 62.100 0.030 0.000 1.142 70 T CB -0.094 68.792 68.868 0.031 0.000 0.876 70 T HN 0.020 nan 8.240 nan 0.000 0.455 71 I N 0.946 121.537 120.570 0.034 0.000 2.142 71 I HA -0.103 4.067 4.170 0.000 0.000 0.240 71 I C 2.298 178.431 176.117 0.026 0.000 1.078 71 I CA 1.409 62.729 61.300 0.034 0.000 1.343 71 I CB -0.356 37.668 38.000 0.041 0.000 1.046 71 I HN 0.128 nan 8.210 nan 0.000 0.405 72 I N 0.938 121.523 120.570 0.024 0.000 2.179 72 I HA -0.193 3.977 4.170 0.000 0.000 0.242 72 I C -0.375 175.746 176.117 0.007 0.000 1.088 72 I CA 1.502 62.808 61.300 0.011 0.000 1.357 72 I CB -1.503 36.507 38.000 0.017 0.000 1.051 72 I HN 0.193 nan 8.210 nan 0.000 0.409 73 P HA -0.178 nan 4.420 nan 0.000 0.216 73 P C 1.003 178.313 177.300 0.017 0.000 1.150 73 P CA 1.663 64.772 63.100 0.014 0.000 0.837 73 P CB -0.252 31.458 31.700 0.017 0.000 0.786 74 N N -0.363 118.350 118.700 0.022 0.000 2.216 74 N HA -0.062 4.678 4.740 0.000 0.000 0.183 74 N C 1.901 177.431 175.510 0.033 0.000 1.017 74 N CA 0.798 53.866 53.050 0.030 0.000 0.861 74 N CB -0.594 37.914 38.487 0.036 0.000 0.986 74 N HN 0.015 nan 8.380 nan 0.000 0.428 75 V N 1.980 121.907 119.914 0.021 0.000 2.343 75 V HA -0.218 3.902 4.120 0.000 0.000 0.247 75 V C 2.315 178.405 176.094 -0.007 0.000 1.051 75 V CA 1.511 63.816 62.300 0.009 0.000 1.036 75 V CB -0.463 31.319 31.823 -0.068 0.000 0.654 75 V HN 0.320 nan 8.190 nan 0.000 0.451 76 Q N -0.461 119.332 119.800 -0.013 0.000 2.124 76 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 76 Q C 2.484 178.490 176.000 0.010 0.000 0.977 76 Q CA 1.529 57.328 55.803 -0.007 0.000 0.850 76 Q CB -0.221 28.514 28.738 -0.005 0.000 0.901 76 Q HN 0.593 nan 8.270 nan 0.000 0.429 77 R N 0.300 120.811 120.500 0.018 0.000 2.081 77 R HA -0.115 4.225 4.340 0.000 0.000 0.235 77 R C 2.265 178.584 176.300 0.031 0.000 1.131 77 R CA 1.294 57.408 56.100 0.023 0.000 0.960 77 R CB -0.352 29.965 30.300 0.027 0.000 0.856 77 R HN 0.264 nan 8.270 nan 0.000 0.436 78 I N 1.112 121.711 120.570 0.048 0.000 2.179 78 I HA -0.299 3.871 4.170 0.000 0.000 0.242 78 I C 1.902 178.050 176.117 0.052 0.000 1.088 78 I CA 1.134 62.471 61.300 0.063 0.000 1.357 78 I CB -0.374 37.684 38.000 0.098 0.000 1.051 78 I HN 0.167 nan 8.210 nan 0.000 0.409 79 N N 0.716 119.451 118.700 0.059 0.000 2.069 79 N HA -0.208 4.532 4.740 0.000 0.000 0.191 79 N C 1.814 177.335 175.510 0.017 0.000 1.031 79 N CA 1.363 54.441 53.050 0.047 0.000 0.852 79 N CB -0.239 38.271 38.487 0.040 0.000 1.018 79 N HN 0.272 nan 8.380 nan 0.000 0.423 80 E N 0.298 120.505 120.200 0.011 0.000 2.085 80 E HA -0.038 4.312 4.350 0.000 0.000 0.194 80 E C 1.847 178.444 176.600 -0.006 0.000 0.994 80 E CA 1.301 57.702 56.400 0.001 0.000 0.801 80 E CB -0.287 29.414 29.700 0.002 0.000 0.743 80 E HN 0.391 nan 8.360 nan 0.000 0.453 81 A N 0.557 123.376 122.820 -0.003 0.000 1.898 81 A HA -0.082 4.238 4.320 0.000 0.000 0.216 81 A C 2.331 179.899 177.584 -0.027 0.000 1.181 81 A CA 1.845 53.874 52.037 -0.015 0.000 0.620 81 A CB -0.793 18.202 19.000 -0.008 0.000 0.819 81 A HN 0.314 nan 8.150 nan 0.000 0.442 82 A N -0.190 122.616 122.820 -0.022 0.000 1.873 82 A HA -0.122 4.199 4.320 0.000 0.000 0.215 82 A C 2.207 179.757 177.584 -0.055 0.000 1.186 82 A CA 1.424 53.435 52.037 -0.043 0.000 0.616 82 A CB -0.464 18.508 19.000 -0.047 0.000 0.823 82 A HN 0.518 nan 8.150 nan 0.000 0.442 83 R N -0.407 120.067 120.500 -0.043 0.000 2.159 83 R HA -0.083 4.257 4.340 0.000 0.000 0.237 83 R C 2.277 178.555 176.300 -0.036 0.000 1.131 83 R CA 1.044 57.117 56.100 -0.046 0.000 0.982 83 R CB -0.406 29.876 30.300 -0.029 0.000 0.868 83 R HN 0.525 nan 8.270 nan 0.000 0.453 84 A N 0.937 123.739 122.820 -0.029 0.000 2.015 84 A HA -0.097 4.223 4.320 0.000 0.000 0.219 84 A C 1.586 179.159 177.584 -0.019 0.000 1.163 84 A CA 1.144 53.167 52.037 -0.023 0.000 0.646 84 A CB 0.060 19.047 19.000 -0.023 0.000 0.806 84 A HN 0.026 nan 8.150 nan 0.000 0.448 85 K N -1.521 118.866 120.400 -0.021 0.000 2.367 85 K HA 0.193 4.513 4.320 0.000 0.000 0.194 85 K C 1.024 177.648 176.600 0.040 0.000 1.027 85 K CA 0.717 57.007 56.287 0.005 0.000 1.075 85 K CB 0.181 32.678 32.500 -0.006 0.000 0.845 85 K HN 0.744 nan 8.250 nan 0.000 0.529 86 G N 1.589 110.382 108.800 -0.012 0.000 2.136 86 G HA2 -0.233 3.727 3.960 0.000 0.000 0.242 86 G HA3 -0.233 3.727 3.960 0.000 0.000 0.242 86 G C 0.168 174.949 174.900 -0.199 0.000 0.989 86 G CA 0.140 45.216 45.100 -0.040 0.000 0.682 86 G HN 0.098 nan 8.290 nan 0.000 0.522 87 V N 1.483 121.261 119.914 -0.227 0.000 2.655 87 V HA 0.267 4.387 4.120 0.000 0.000 0.300 87 V C -1.131 174.651 176.094 -0.520 0.000 1.044 87 V CA -0.713 61.316 62.300 -0.452 0.000 1.095 87 V CB 0.969 32.688 31.823 -0.173 0.000 0.952 87 V HN 0.186 nan 8.190 nan 0.000 0.485 88 P HA 0.111 nan 4.420 nan 0.000 0.263 88 P C -0.811 176.209 177.300 -0.467 0.000 1.195 88 P CA 0.295 63.042 63.100 -0.588 0.000 0.762 88 P CB 0.380 31.774 31.700 -0.510 0.000 0.799 89 V N 5.540 125.136 119.914 -0.529 0.000 2.487 89 V HA 0.462 4.582 4.120 0.000 0.000 0.298 89 V C -0.293 175.465 176.094 -0.560 0.000 1.028 89 V CA -0.333 61.724 62.300 -0.404 0.000 0.860 89 V CB 0.997 32.682 31.823 -0.231 0.000 0.991 89 V HN 0.336 nan 8.190 nan 0.000 0.427 90 F N 3.573 123.298 119.950 -0.375 0.000 2.538 90 F HA 0.728 5.255 4.527 0.000 0.000 0.325 90 F C -0.547 175.055 175.800 -0.329 0.000 1.066 90 F CA -0.779 57.050 58.000 -0.284 0.000 0.946 90 F CB 1.828 40.625 39.000 -0.338 0.000 1.199 90 F HN 0.317 nan 8.300 nan 0.000 0.473 91 Y N -0.207 120.122 120.300 0.048 0.000 2.425 91 Y HA 0.554 5.104 4.550 0.000 0.000 0.344 91 Y C 0.195 176.081 175.900 -0.023 0.000 0.969 91 Y CA -1.104 57.014 58.100 0.029 0.000 1.052 91 Y CB 2.311 40.777 38.460 0.011 0.000 1.215 91 Y HN 0.615 nan 8.280 nan 0.000 0.451 92 T N -1.394 113.199 114.554 0.065 0.000 2.932 92 T HA 0.738 5.088 4.350 0.000 0.000 0.289 92 T C -0.588 174.080 174.700 -0.054 0.000 1.039 92 T CA -0.766 61.320 62.100 -0.023 0.000 1.024 92 T CB 1.990 70.793 68.868 -0.108 0.000 1.090 92 T HN 0.612 nan 8.240 nan 0.000 0.496 93 T N 0.895 115.411 114.554 -0.063 0.000 2.912 93 T HA 0.488 4.838 4.350 0.000 0.000 0.299 93 T C -1.326 173.339 174.700 -0.059 0.000 1.052 93 T CA -0.782 61.283 62.100 -0.059 0.000 0.996 93 T CB 1.284 70.161 68.868 0.016 0.000 1.070 93 T HN 0.812 nan 8.240 nan 0.000 0.465 94 N N 3.355 122.055 118.700 0.001 0.000 2.609 94 N HA 0.559 5.299 4.740 0.000 0.000 0.234 94 N C -0.753 174.689 175.510 -0.113 0.000 1.001 94 N CA -0.466 52.582 53.050 -0.004 0.000 0.926 94 N CB 0.542 39.117 38.487 0.145 0.000 1.130 94 N HN 0.576 nan 8.380 nan 0.000 0.510 95 V N 0.145 119.857 119.914 -0.337 0.000 3.078 95 V HA 0.656 4.776 4.120 0.000 0.000 0.311 95 V C -1.334 174.364 176.094 -0.659 0.000 1.138 95 V CA -0.990 61.073 62.300 -0.395 0.000 1.007 95 V CB 1.269 33.024 31.823 -0.113 0.000 1.045 95 V HN 0.273 nan 8.190 nan 0.000 0.432 96 Y N 1.068 121.403 120.300 0.060 0.000 2.376 96 Y HA 0.678 5.228 4.550 0.000 0.000 0.340 96 Y C 1.190 177.117 175.900 0.045 0.000 0.965 96 Y CA -1.014 57.120 58.100 0.057 0.000 1.078 96 Y CB 2.279 40.773 38.460 0.057 0.000 1.193 96 Y HN 0.486 nan 8.280 nan 0.000 0.452 97 R N 1.149 121.755 120.500 0.176 0.000 2.119 97 R HA -0.012 4.328 4.340 0.000 0.000 0.222 97 R C -0.226 176.135 176.300 0.103 0.000 1.088 97 R CA 0.546 56.713 56.100 0.110 0.000 0.984 97 R CB 0.020 30.369 30.300 0.081 0.000 0.884 97 R HN 0.733 nan 8.270 nan 0.000 0.447 98 N N 0.511 119.281 118.700 0.117 0.000 2.558 98 N HA 0.159 4.899 4.740 0.000 0.000 0.285 98 N C -0.465 175.063 175.510 0.030 0.000 1.112 98 N CA -0.267 52.819 53.050 0.060 0.000 0.857 98 N CB 1.007 39.516 38.487 0.038 0.000 1.376 98 N HN -0.146 nan 8.380 nan 0.000 0.526 99 R N 1.506 122.010 120.500 0.007 0.000 2.480 99 R HA 0.075 4.415 4.340 0.000 0.000 0.277 99 R C -0.790 175.430 176.300 -0.134 0.000 1.008 99 R CA -0.214 55.847 56.100 -0.065 0.000 1.090 99 R CB -0.046 30.254 30.300 0.001 0.000 1.234 99 R HN 0.442 nan 8.270 nan 0.000 0.549 100 D N -0.027 120.302 120.400 -0.119 0.000 2.412 100 D HA 0.200 4.840 4.640 0.000 0.000 0.224 100 D C 0.949 177.126 176.300 -0.206 0.000 1.093 100 D CA -0.333 53.583 54.000 -0.140 0.000 0.850 100 D CB 1.392 42.148 40.800 -0.072 0.000 1.046 100 D HN 0.107 nan 8.370 nan 0.000 0.507 101 A N 2.908 125.510 122.820 -0.364 0.000 2.032 101 A HA -0.169 4.151 4.320 0.000 0.000 0.221 101 A C 1.910 179.383 177.584 -0.185 0.000 1.165 101 A CA 1.857 53.639 52.037 -0.425 0.000 0.645 101 A CB -0.471 18.074 19.000 -0.758 0.000 0.807 101 A HN 0.588 nan 8.150 nan 0.000 0.453 102 S N -0.948 114.682 115.700 -0.116 0.000 2.603 102 S HA 0.180 4.650 4.470 0.000 0.000 0.220 102 S C 0.819 175.394 174.600 -0.042 0.000 0.967 102 S CA 0.405 58.571 58.200 -0.055 0.000 0.920 102 S CB -0.410 62.770 63.200 -0.033 0.000 0.773 102 S HN 0.474 nan 8.310 nan 0.000 0.529 103 S N 0.725 116.393 115.700 -0.053 0.000 2.525 103 S HA 0.551 5.021 4.470 0.000 0.000 0.278 103 S C 1.301 175.887 174.600 -0.023 0.000 1.234 103 S CA -0.260 57.921 58.200 -0.031 0.000 1.058 103 S CB 0.949 64.131 63.200 -0.030 0.000 0.983 103 S HN 0.379 nan 8.310 nan 0.000 0.495 104 G N 2.094 110.889 108.800 -0.009 0.000 2.625 104 G HA2 -0.044 3.916 3.960 0.000 0.000 0.214 104 G HA3 -0.044 3.916 3.960 0.000 0.000 0.214 104 G C 0.951 175.854 174.900 0.005 0.000 1.132 104 G CA 0.951 46.050 45.100 -0.000 0.000 0.782 104 G HN 0.908 nan 8.290 nan 0.000 0.538 105 T N -1.527 113.029 114.554 0.004 0.000 3.132 105 T HA 0.163 4.513 4.350 0.000 0.000 0.274 105 T C 0.491 175.201 174.700 0.017 0.000 1.011 105 T CA -0.403 61.706 62.100 0.015 0.000 0.899 105 T CB -0.271 68.607 68.868 0.017 0.000 1.089 105 T HN 0.347 nan 8.240 nan 0.000 0.543 106 N N 2.125 120.824 118.700 -0.002 0.000 2.492 106 N HA 0.101 4.841 4.740 0.000 0.000 0.262 106 N C 0.118 175.643 175.510 0.025 0.000 1.202 106 N CA -0.199 52.843 53.050 -0.013 0.000 0.926 106 N CB 0.598 39.036 38.487 -0.081 0.000 1.078 106 N HN 0.210 nan 8.380 nan 0.000 0.454 107 D N 2.147 122.595 120.400 0.080 0.000 2.427 107 D HA 0.038 4.678 4.640 0.000 0.000 0.224 107 D C 0.707 177.128 176.300 0.201 0.000 1.157 107 D CA 0.188 54.288 54.000 0.166 0.000 0.828 107 D CB -0.192 40.749 40.800 0.237 0.000 0.974 107 D HN 0.645 nan 8.370 nan 0.000 0.498 108 M N 0.005 119.589 119.600 -0.027 0.000 2.486 108 M HA 0.230 4.710 4.480 0.000 0.000 0.264 108 M C 1.380 177.722 176.300 0.071 0.000 1.125 108 M CA 0.653 55.838 55.300 -0.192 0.000 1.144 108 M CB 0.055 32.402 32.600 -0.421 0.000 1.353 108 M HN 0.214 nan 8.290 nan 0.000 0.466 109 G N 1.492 110.338 108.800 0.075 0.000 2.564 109 G HA2 -0.322 3.638 3.960 0.000 0.000 0.273 109 G HA3 -0.322 3.638 3.960 0.000 0.000 0.273 109 G C 0.286 175.289 174.900 0.170 0.000 1.242 109 G CA -0.011 45.160 45.100 0.119 0.000 0.951 109 G HN 0.382 nan 8.290 nan 0.000 0.564 110 L N -0.933 120.401 121.223 0.185 0.000 2.554 110 L HA 0.132 4.472 4.340 0.000 0.000 0.226 110 L C 2.364 179.421 176.870 0.312 0.000 1.137 110 L CA 0.418 55.385 54.840 0.212 0.000 0.863 110 L CB -0.169 41.980 42.059 0.150 0.000 0.985 110 L HN 0.564 nan 8.230 nan 0.000 0.451 111 W N 0.039 121.412 121.300 0.121 0.000 2.465 111 W HA -0.241 4.419 4.660 0.000 0.000 0.268 111 W C 2.440 179.032 176.519 0.121 0.000 1.242 111 W CA 0.781 58.203 57.345 0.128 0.000 1.248 111 W CB -0.477 29.086 29.460 0.172 0.000 1.118 111 W HN 0.269 nan 8.180 nan 0.000 0.587 112 Y N 0.929 121.294 120.300 0.108 0.000 2.333 112 Y HA -0.213 4.337 4.550 0.000 0.000 0.290 112 Y C 2.114 178.015 175.900 0.001 0.000 1.144 112 Y CA 2.210 60.297 58.100 -0.023 0.000 1.228 112 Y CB -0.595 37.830 38.460 -0.058 0.000 0.985 112 Y HN -0.178 nan 8.280 nan 0.000 0.542 113 S N -0.104 115.557 115.700 -0.064 0.000 2.607 113 S HA 0.026 4.496 4.470 0.000 0.000 0.224 113 S C 1.479 176.030 174.600 -0.082 0.000 0.969 113 S CA 0.327 58.446 58.200 -0.135 0.000 0.927 113 S CB 0.021 63.234 63.200 0.020 0.000 0.772 113 S HN 0.346 nan 8.310 nan 0.000 0.533 114 K N 0.724 121.095 120.400 -0.048 0.000 2.412 114 K HA 0.385 4.705 4.320 0.000 0.000 0.201 114 K C 0.626 177.147 176.600 -0.132 0.000 1.275 114 K CA 0.438 56.711 56.287 -0.023 0.000 0.910 114 K CB 0.424 33.020 32.500 0.160 0.000 1.346 114 K HN 0.489 nan 8.250 nan 0.000 0.490 115 I N -0.612 119.810 120.570 -0.246 0.000 2.892 115 I HA 0.449 4.620 4.170 0.000 0.000 0.306 115 I C -2.552 173.453 176.117 -0.185 0.000 1.078 115 I CA -2.591 58.540 61.300 -0.281 0.000 1.032 115 I CB 2.655 40.387 38.000 -0.445 0.000 1.229 115 I HN -0.209 nan 8.210 nan 0.000 0.435 116 P HA 0.061 nan 4.420 nan 0.000 0.235 116 P C 0.833 178.246 177.300 0.189 0.000 1.765 116 P CA -0.099 63.024 63.100 0.038 0.000 1.034 116 P CB -0.195 31.511 31.700 0.010 0.000 1.984 117 T N -0.715 113.900 114.554 0.101 0.000 2.881 117 T HA -0.193 4.157 4.350 0.000 0.000 0.270 117 T C 1.239 175.974 174.700 0.059 0.000 1.068 117 T CA 1.212 63.346 62.100 0.057 0.000 1.131 117 T CB -0.624 68.124 68.868 -0.201 0.000 0.871 117 T HN 0.173 nan 8.240 nan 0.000 0.479 118 E N 2.350 122.607 120.200 0.095 0.000 2.331 118 E HA -0.069 4.281 4.350 0.000 0.000 0.199 118 E C 2.093 178.748 176.600 0.092 0.000 1.008 118 E CA 1.369 57.818 56.400 0.081 0.000 0.843 118 E CB -1.183 28.577 29.700 0.100 0.000 0.761 118 E HN 0.857 nan 8.360 nan 0.000 0.507 119 T N -1.795 112.821 114.554 0.103 0.000 3.169 119 T HA 0.175 4.525 4.350 0.000 0.000 0.250 119 T C 0.518 175.297 174.700 0.132 0.000 1.111 119 T CA -0.133 62.008 62.100 0.069 0.000 1.010 119 T CB -0.192 68.674 68.868 -0.003 0.000 0.984 119 T HN 0.048 nan 8.240 nan 0.000 0.537 120 L N 2.206 123.499 121.223 0.116 0.000 2.506 120 L HA 0.439 4.779 4.340 0.000 0.000 0.247 120 L C -2.749 174.203 176.870 0.137 0.000 1.141 120 L CA -2.403 52.465 54.840 0.047 0.000 0.973 120 L CB 0.937 42.940 42.059 -0.093 0.000 1.319 120 L HN -0.044 nan 8.230 nan 0.000 0.455 121 P HA 0.129 nan 4.420 nan 0.000 0.271 121 P C -0.096 177.261 177.300 0.095 0.000 1.216 121 P CA -0.159 63.023 63.100 0.138 0.000 0.771 121 P CB 0.951 32.741 31.700 0.149 0.000 0.864 122 A N 2.702 125.565 122.820 0.071 0.000 2.406 122 A HA 0.212 4.532 4.320 0.000 0.000 0.243 122 A C 0.721 178.334 177.584 0.048 0.000 1.082 122 A CA 0.056 52.116 52.037 0.038 0.000 0.786 122 A CB -0.651 18.365 19.000 0.027 0.000 1.029 122 A HN 0.701 nan 8.150 nan 0.000 0.495 123 D N -0.659 119.759 120.400 0.030 0.000 3.070 123 D HA -0.175 4.465 4.640 0.000 0.000 0.220 123 D C 0.603 176.927 176.300 0.039 0.000 1.176 123 D CA 1.667 55.682 54.000 0.025 0.000 0.924 123 D CB -1.962 38.852 40.800 0.024 0.000 1.124 123 D HN 0.881 nan 8.370 nan 0.000 0.411 124 S N -0.980 114.761 115.700 0.067 0.000 2.681 124 S HA 0.360 4.830 4.470 0.000 0.000 0.270 124 S C 1.116 175.741 174.600 0.042 0.000 1.209 124 S CA -0.510 57.749 58.200 0.099 0.000 0.988 124 S CB 1.401 64.728 63.200 0.213 0.000 1.006 124 S HN 0.137 nan 8.310 nan 0.000 0.558 125 Y N 0.440 120.649 120.300 -0.152 0.000 2.165 125 Y HA -0.109 4.441 4.550 0.000 0.000 0.286 125 Y C 1.682 177.439 175.900 -0.238 0.000 1.155 125 Y CA 1.389 59.312 58.100 -0.295 0.000 1.164 125 Y CB -0.547 37.582 38.460 -0.552 0.000 0.978 125 Y HN 0.765 nan 8.280 nan 0.000 0.513 126 W N -0.073 121.203 121.300 -0.041 0.000 2.421 126 W HA -0.086 4.574 4.660 0.000 0.000 0.270 126 W C 2.488 178.887 176.519 -0.199 0.000 1.233 126 W CA 0.874 58.122 57.345 -0.162 0.000 1.226 126 W CB -0.341 29.079 29.460 -0.066 0.000 1.121 126 W HN 0.161 nan 8.180 nan 0.000 0.579 127 A N -0.473 122.387 122.820 0.066 0.000 2.167 127 A HA -0.013 4.308 4.320 0.000 0.000 0.214 127 A C 0.993 178.567 177.584 -0.016 0.000 1.151 127 A CA 0.380 52.441 52.037 0.040 0.000 0.735 127 A CB -0.415 18.602 19.000 0.029 0.000 0.802 127 A HN 0.160 nan 8.150 nan 0.000 0.467 128 Q N 0.290 120.016 119.800 -0.124 0.000 2.327 128 Q HA 0.328 4.668 4.340 0.000 0.000 0.254 128 Q C -0.145 175.780 176.000 -0.125 0.000 0.952 128 Q CA -0.118 55.593 55.803 -0.153 0.000 0.884 128 Q CB 0.660 29.254 28.738 -0.239 0.000 1.224 128 Q HN 0.347 nan 8.270 nan 0.000 0.422 129 I N 2.230 122.728 120.570 -0.121 0.000 2.710 129 I HA -0.095 4.075 4.170 0.000 0.000 0.286 129 I C 0.623 176.672 176.117 -0.113 0.000 1.181 129 I CA 0.213 61.447 61.300 -0.110 0.000 1.430 129 I CB 0.069 37.921 38.000 -0.247 0.000 1.367 129 I HN 0.677 nan 8.210 nan 0.000 0.577 130 D N 5.468 125.836 120.400 -0.053 0.000 2.493 130 D HA -0.092 4.548 4.640 0.000 0.000 0.240 130 D C 0.795 177.061 176.300 -0.057 0.000 1.142 130 D CA -0.050 53.925 54.000 -0.042 0.000 0.872 130 D CB 0.976 41.783 40.800 0.012 0.000 1.173 130 D HN 0.408 nan 8.370 nan 0.000 0.467 131 D N 3.850 124.220 120.400 -0.050 0.000 2.158 131 D HA -0.188 4.452 4.640 0.000 0.000 0.197 131 D C 1.805 178.084 176.300 -0.035 0.000 0.995 131 D CA 1.043 55.017 54.000 -0.045 0.000 0.846 131 D CB 0.145 40.933 40.800 -0.020 0.000 0.941 131 D HN 0.513 nan 8.370 nan 0.000 0.456 132 R N 0.353 120.842 120.500 -0.018 0.000 2.152 132 R HA -0.054 4.286 4.340 0.000 0.000 0.232 132 R C 1.779 178.067 176.300 -0.020 0.000 1.117 132 R CA 0.784 56.877 56.100 -0.012 0.000 0.981 132 R CB -0.107 30.194 30.300 0.000 0.000 0.870 132 R HN 0.358 nan 8.270 nan 0.000 0.451 133 I N -3.483 117.071 120.570 -0.027 0.000 3.569 133 I HA 0.433 4.603 4.170 0.000 0.000 0.334 133 I C -0.162 175.938 176.117 -0.028 0.000 1.570 133 I CA -0.867 60.422 61.300 -0.018 0.000 1.082 133 I CB 0.798 38.777 38.000 -0.035 0.000 1.323 133 I HN -0.204 nan 8.210 nan 0.000 0.489 134 A N 2.469 125.239 122.820 -0.084 0.000 2.587 134 A HA 0.304 4.624 4.320 0.000 0.000 0.235 134 A C -2.118 175.345 177.584 -0.202 0.000 1.044 134 A CA -0.443 51.493 52.037 -0.170 0.000 0.754 134 A CB -0.745 18.183 19.000 -0.120 0.000 0.968 134 A HN 0.348 nan 8.150 nan 0.000 0.509 135 P HA 0.311 nan 4.420 nan 0.000 0.266 135 P C -0.067 177.152 177.300 -0.135 0.000 1.195 135 P CA 0.453 63.344 63.100 -0.348 0.000 0.768 135 P CB 0.713 32.092 31.700 -0.536 0.000 0.838 136 A N 2.524 125.316 122.820 -0.047 0.000 2.252 136 A HA 0.276 4.596 4.320 0.000 0.000 0.305 136 A C -0.043 177.502 177.584 -0.065 0.000 1.097 136 A CA -0.651 51.356 52.037 -0.049 0.000 0.849 136 A CB 0.216 19.198 19.000 -0.030 0.000 1.142 136 A HN 0.504 nan 8.150 nan 0.000 0.499 137 D N -0.194 120.170 120.400 -0.061 0.000 2.425 137 D HA 0.368 5.008 4.640 0.000 0.000 0.247 137 D C 1.091 177.347 176.300 -0.075 0.000 1.147 137 D CA 1.896 55.858 54.000 -0.063 0.000 0.879 137 D CB 0.970 41.741 40.800 -0.049 0.000 1.179 137 D HN 1.012 nan 8.370 nan 0.000 0.456 138 G N 2.893 111.641 108.800 -0.087 0.000 2.259 138 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 138 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 138 G C 0.256 175.046 174.900 -0.184 0.000 1.001 138 G CA -0.385 44.647 45.100 -0.114 0.000 0.627 138 G HN 0.539 nan 8.290 nan 0.000 0.501 139 E N 0.238 120.339 120.200 -0.166 0.000 2.366 139 E HA 0.492 4.842 4.350 0.000 0.000 0.266 139 E C -0.135 176.346 176.600 -0.198 0.000 1.051 139 E CA -0.369 55.905 56.400 -0.210 0.000 0.884 139 E CB 2.081 31.768 29.700 -0.022 0.000 1.006 139 E HN 0.133 nan 8.360 nan 0.000 0.417 140 V N 3.013 122.741 119.914 -0.310 0.000 2.427 140 V HA 0.178 4.298 4.120 0.000 0.000 0.286 140 V C -0.164 175.942 176.094 0.020 0.000 1.034 140 V CA -0.733 61.460 62.300 -0.179 0.000 0.893 140 V CB 1.592 33.211 31.823 -0.340 0.000 0.982 140 V HN 0.377 nan 8.190 nan 0.000 0.452 141 V N 6.624 126.554 119.914 0.027 0.000 2.350 141 V HA 0.445 4.565 4.120 0.000 0.000 0.276 141 V C -0.026 176.103 176.094 0.059 0.000 1.028 141 V CA -0.281 62.051 62.300 0.053 0.000 0.860 141 V CB 1.418 33.219 31.823 -0.037 0.000 0.990 141 V HN 0.655 nan 8.190 nan 0.000 0.453 142 I N 4.664 125.276 120.570 0.069 0.000 2.321 142 I HA 0.346 4.516 4.170 0.000 0.000 0.291 142 I C 0.385 176.503 176.117 0.002 0.000 0.998 142 I CA -0.356 60.970 61.300 0.043 0.000 1.227 142 I CB 1.333 39.349 38.000 0.026 0.000 1.368 142 I HN 0.603 nan 8.210 nan 0.000 0.466 143 E N 7.551 127.749 120.200 -0.004 0.000 2.229 143 E HA 0.245 4.595 4.350 0.000 0.000 0.283 143 E C -0.667 175.906 176.600 -0.044 0.000 1.030 143 E CA -0.514 55.867 56.400 -0.032 0.000 0.836 143 E CB 1.155 30.837 29.700 -0.030 0.000 1.068 143 E HN 0.485 nan 8.360 nan 0.000 0.401 144 K N 1.552 121.912 120.400 -0.067 0.000 2.350 144 K HA 0.418 4.739 4.320 0.000 0.000 0.241 144 K C -0.278 176.285 176.600 -0.061 0.000 0.994 144 K CA -0.789 55.466 56.287 -0.053 0.000 0.839 144 K CB 1.493 33.958 32.500 -0.059 0.000 1.244 144 K HN 0.253 nan 8.250 nan 0.000 0.443 145 N N -0.593 118.121 118.700 0.023 0.000 2.181 145 N HA 0.113 4.853 4.740 0.000 0.000 0.207 145 N C -0.620 175.089 175.510 0.331 0.000 1.182 145 N CA -0.433 52.709 53.050 0.152 0.000 0.893 145 N CB 0.573 39.214 38.487 0.256 0.000 1.032 145 N HN 0.230 nan 8.380 nan 0.000 0.513 146 R N -0.076 120.500 120.500 0.127 0.000 2.888 146 R HA 0.504 4.844 4.340 0.000 0.000 0.264 146 R C 0.571 176.721 176.300 -0.251 0.000 1.045 146 R CA -0.559 55.464 56.100 -0.129 0.000 0.962 146 R CB 0.398 30.601 30.300 -0.162 0.000 1.210 146 R HN -0.060 nan 8.270 nan 0.000 0.479 147 A N 0.855 123.270 122.820 -0.675 0.000 1.869 147 A HA -0.160 4.160 4.320 0.000 0.000 0.218 147 A C 1.147 178.682 177.584 -0.082 0.000 1.203 147 A CA 2.151 54.067 52.037 -0.202 0.000 0.638 147 A CB -0.507 18.432 19.000 -0.100 0.000 0.831 147 A HN 0.592 nan 8.150 nan 0.000 0.450 148 S N -1.393 114.146 115.700 -0.267 0.000 2.576 148 S HA 0.420 4.890 4.470 0.000 0.000 0.276 148 S C 1.056 175.541 174.600 -0.190 0.000 1.339 148 S CA 0.059 58.061 58.200 -0.330 0.000 1.039 148 S CB 1.165 63.916 63.200 -0.749 0.000 0.902 148 S HN 1.037 nan 8.310 nan 0.000 0.516 149 A N 3.776 126.488 122.820 -0.180 0.000 2.209 149 A HA 0.177 4.497 4.320 0.000 0.000 0.212 149 A C 1.222 178.599 177.584 -0.344 0.000 1.158 149 A CA 0.659 52.534 52.037 -0.270 0.000 0.742 149 A CB -0.619 18.153 19.000 -0.380 0.000 0.790 149 A HN 0.826 nan 8.150 nan 0.000 0.472 150 F N 0.827 120.666 119.950 -0.186 0.000 2.188 150 F HA 0.109 4.636 4.527 0.000 0.000 0.289 150 F C -1.192 174.540 175.800 -0.112 0.000 1.082 150 F CA -0.205 57.711 58.000 -0.141 0.000 1.282 150 F CB -0.843 38.078 39.000 -0.131 0.000 1.060 150 F HN 0.043 nan 8.300 nan 0.000 0.493 151 P HA 0.055 nan 4.420 nan 0.000 0.261 151 P C 0.639 177.943 177.300 0.007 0.000 1.183 151 P CA 1.365 64.473 63.100 0.013 0.000 0.761 151 P CB 0.431 32.117 31.700 -0.024 0.000 0.785 152 G N 2.051 110.863 108.800 0.021 0.000 2.153 152 G HA2 -0.215 3.745 3.960 0.000 0.000 0.252 152 G HA3 -0.215 3.745 3.960 0.000 0.000 0.252 152 G C 0.261 175.167 174.900 0.010 0.000 0.994 152 G CA 0.587 45.700 45.100 0.021 0.000 0.698 152 G HN 0.929 nan 8.290 nan 0.000 0.521 153 T N -3.077 111.477 114.554 -0.001 0.000 2.888 153 T HA 0.589 4.939 4.350 0.000 0.000 0.288 153 T C 0.832 175.527 174.700 -0.008 0.000 1.063 153 T CA 0.019 62.112 62.100 -0.012 0.000 1.010 153 T CB 1.277 70.112 68.868 -0.054 0.000 1.214 153 T HN 0.557 nan 8.240 nan 0.000 0.533 154 N N 0.217 118.918 118.700 0.003 0.000 2.276 154 N HA 0.106 4.846 4.740 0.000 0.000 0.212 154 N C 1.489 177.011 175.510 0.019 0.000 1.127 154 N CA -0.397 52.638 53.050 -0.025 0.000 0.834 154 N CB 0.053 38.481 38.487 -0.098 0.000 1.014 154 N HN 0.353 nan 8.380 nan 0.000 0.491 155 L N 1.571 122.778 121.223 -0.026 0.000 2.012 155 L HA -0.150 4.190 4.340 0.000 0.000 0.210 155 L C 2.349 179.149 176.870 -0.116 0.000 1.073 155 L CA 1.859 56.596 54.840 -0.171 0.000 0.748 155 L CB -0.682 41.019 42.059 -0.596 0.000 0.891 155 L HN 0.272 nan 8.230 nan 0.000 0.431 156 E N -0.814 119.398 120.200 0.020 0.000 2.204 156 E HA -0.213 4.137 4.350 0.000 0.000 0.195 156 E C 2.212 178.872 176.600 0.100 0.000 0.990 156 E CA 1.088 57.597 56.400 0.182 0.000 0.821 156 E CB -0.142 29.749 29.700 0.318 0.000 0.750 156 E HN 0.617 nan 8.360 nan 0.000 0.477 157 L N -0.243 120.988 121.223 0.014 0.000 2.017 157 L HA -0.174 4.166 4.340 0.000 0.000 0.208 157 L C 2.230 179.077 176.870 -0.039 0.000 1.073 157 L CA 1.094 55.900 54.840 -0.057 0.000 0.745 157 L CB -0.536 41.407 42.059 -0.193 0.000 0.894 157 L HN 0.196 nan 8.230 nan 0.000 0.432 158 F N 0.231 120.173 119.950 -0.014 0.000 2.075 158 F HA -0.232 4.295 4.527 0.000 0.000 0.297 158 F C 2.438 178.239 175.800 0.002 0.000 1.113 158 F CA 1.372 59.387 58.000 0.024 0.000 1.218 158 F CB -0.738 38.298 39.000 0.059 0.000 0.984 158 F HN -0.091 nan 8.300 nan 0.000 0.472 159 L N -0.815 120.454 121.223 0.076 0.000 2.046 159 L HA -0.216 4.124 4.340 0.000 0.000 0.208 159 L C 2.318 179.272 176.870 0.139 0.000 1.077 159 L CA 1.812 56.601 54.840 -0.085 0.000 0.747 159 L CB -1.381 40.277 42.059 -0.669 0.000 0.896 159 L HN 0.224 nan 8.230 nan 0.000 0.432 160 T N -1.012 113.675 114.554 0.223 0.000 2.698 160 T HA -0.112 4.238 4.350 0.000 0.000 0.260 160 T C 2.130 176.931 174.700 0.169 0.000 1.044 160 T CA 1.491 63.748 62.100 0.261 0.000 1.149 160 T CB -0.215 68.785 68.868 0.220 0.000 0.864 160 T HN 0.230 nan 8.240 nan 0.000 0.419 161 S N 2.189 117.963 115.700 0.124 0.000 2.402 161 S HA -0.107 4.363 4.470 0.000 0.000 0.233 161 S C 1.549 176.222 174.600 0.123 0.000 1.030 161 S CA 1.183 59.442 58.200 0.097 0.000 1.003 161 S CB -0.469 62.767 63.200 0.061 0.000 0.813 161 S HN 0.590 nan 8.310 nan 0.000 0.477 162 N N 0.053 118.854 118.700 0.169 0.000 2.235 162 N HA 0.262 5.002 4.740 0.000 0.000 0.209 162 N C -0.524 175.098 175.510 0.186 0.000 1.122 162 N CA -0.270 52.895 53.050 0.190 0.000 0.845 162 N CB 0.343 38.989 38.487 0.265 0.000 1.004 162 N HN -0.018 nan 8.380 nan 0.000 0.499 163 R N 0.645 121.250 120.500 0.175 0.000 3.422 163 R HA -0.129 4.211 4.340 0.000 0.000 0.267 163 R C -0.852 175.567 176.300 0.198 0.000 1.074 163 R CA 0.396 56.596 56.100 0.167 0.000 0.718 163 R CB -2.060 28.299 30.300 0.099 0.000 1.157 163 R HN 0.263 nan 8.270 nan 0.000 0.440 164 I N 1.333 122.055 120.570 0.252 0.000 2.529 164 I HA 0.016 4.186 4.170 0.000 0.000 0.284 164 I C 1.530 177.852 176.117 0.341 0.000 1.082 164 I CA 0.236 61.694 61.300 0.264 0.000 1.406 164 I CB 1.034 39.129 38.000 0.159 0.000 1.405 164 I HN 0.280 nan 8.210 nan 0.000 0.548 165 D N 2.023 122.595 120.400 0.287 0.000 2.449 165 D HA 0.038 4.678 4.640 0.000 0.000 0.210 165 D C 0.164 176.630 176.300 0.275 0.000 1.094 165 D CA 0.141 54.309 54.000 0.280 0.000 0.846 165 D CB 0.447 41.347 40.800 0.167 0.000 1.003 165 D HN 0.368 nan 8.370 nan 0.000 0.504 166 T N 0.473 115.179 114.554 0.253 0.000 2.893 166 T HA 0.552 4.902 4.350 0.000 0.000 0.293 166 T C -1.514 173.281 174.700 0.158 0.000 1.027 166 T CA -0.643 61.573 62.100 0.194 0.000 0.988 166 T CB 2.227 71.213 68.868 0.196 0.000 1.043 166 T HN 0.008 nan 8.240 nan 0.000 0.461 167 L N 3.369 124.658 121.223 0.110 0.000 2.372 167 L HA 0.627 4.967 4.340 0.000 0.000 0.274 167 L C -1.245 175.636 176.870 0.019 0.000 0.988 167 L CA -0.518 54.347 54.840 0.041 0.000 0.833 167 L CB 0.966 43.043 42.059 0.030 0.000 1.236 167 L HN 0.654 nan 8.230 nan 0.000 0.410 168 I N 5.611 126.184 120.570 0.006 0.000 2.337 168 I HA 0.336 4.506 4.170 0.000 0.000 0.291 168 I C -0.517 175.556 176.117 -0.073 0.000 1.046 168 I CA -0.457 60.840 61.300 -0.004 0.000 1.324 168 I CB 1.257 39.285 38.000 0.046 0.000 1.409 168 I HN 0.240 nan 8.210 nan 0.000 0.494 169 V N 5.725 125.605 119.914 -0.058 0.000 2.417 169 V HA 0.505 4.625 4.120 0.000 0.000 0.291 169 V C 0.307 176.370 176.094 -0.051 0.000 1.024 169 V CA -0.408 61.844 62.300 -0.079 0.000 0.861 169 V CB 1.713 33.509 31.823 -0.045 0.000 0.985 169 V HN 0.877 nan 8.190 nan 0.000 0.436 170 T N 1.151 115.673 114.554 -0.053 0.000 2.910 170 T HA 0.998 5.348 4.350 0.000 0.000 0.287 170 T C 0.072 174.779 174.700 0.013 0.000 1.050 170 T CA -0.114 61.998 62.100 0.021 0.000 1.011 170 T CB 2.114 71.057 68.868 0.126 0.000 1.195 170 T HN 1.723 nan 8.240 nan 0.000 0.540 171 G N -0.342 108.470 108.800 0.020 0.000 2.298 171 G HA2 0.510 4.470 3.960 0.000 0.000 0.309 171 G HA3 0.510 4.470 3.960 0.000 0.000 0.309 171 G C -1.050 173.839 174.900 -0.019 0.000 1.279 171 G CA -0.203 44.890 45.100 -0.013 0.000 1.042 171 G HN 1.653 nan 8.290 nan 0.000 0.480 172 A N -0.562 122.213 122.820 -0.074 0.000 2.386 172 A HA 1.015 5.335 4.320 0.000 0.000 0.311 172 A C 0.306 177.855 177.584 -0.057 0.000 1.068 172 A CA 0.678 52.694 52.037 -0.035 0.000 0.743 172 A CB 1.549 20.555 19.000 0.011 0.000 1.258 172 A HN 2.287 nan 8.150 nan 0.000 0.429 173 T N -1.283 113.309 114.554 0.065 0.000 2.952 173 T HA 0.638 4.988 4.350 0.000 0.000 0.286 173 T C 1.216 175.958 174.700 0.069 0.000 1.024 173 T CA 0.028 62.183 62.100 0.092 0.000 1.029 173 T CB 1.524 70.479 68.868 0.145 0.000 1.094 173 T HN 1.355 nan 8.240 nan 0.000 0.515 174 A N 0.898 123.746 122.820 0.047 0.000 1.902 174 A HA 0.260 4.580 4.320 0.000 0.000 0.217 174 A C 2.323 179.948 177.584 0.068 0.000 1.181 174 A CA 1.495 53.556 52.037 0.040 0.000 0.623 174 A CB -1.376 17.626 19.000 0.003 0.000 0.818 174 A HN 1.315 nan 8.150 nan 0.000 0.443 175 A N -1.432 121.432 122.820 0.073 0.000 2.291 175 A HA 0.496 4.816 4.320 0.000 0.000 0.220 175 A C 1.212 178.889 177.584 0.154 0.000 1.262 175 A CA 1.112 53.219 52.037 0.118 0.000 0.867 175 A CB -0.735 18.329 19.000 0.106 0.000 0.888 175 A HN 0.870 nan 8.150 nan 0.000 0.487 176 G N -1.792 107.105 108.800 0.162 0.000 3.517 176 G HA2 0.177 4.137 3.960 0.000 0.000 0.173 176 G HA3 0.177 4.137 3.960 0.000 0.000 0.173 176 G C 0.965 175.990 174.900 0.208 0.000 1.340 176 G CA 0.595 45.834 45.100 0.231 0.000 1.228 176 G HN 0.213 nan 8.290 nan 0.000 0.745 177 C N 0.735 120.166 119.300 0.220 0.000 2.411 177 C HA 0.065 4.525 4.460 0.000 0.000 0.279 177 C C 2.976 178.003 174.990 0.062 0.000 1.288 177 C CA 1.036 60.137 59.018 0.139 0.000 1.764 177 C CB -0.940 26.856 27.740 0.094 0.000 1.974 177 C HN 0.275 nan 8.230 nan 0.000 0.498 178 V N 0.682 120.624 119.914 0.048 0.000 2.307 178 V HA -0.178 3.942 4.120 0.000 0.000 0.245 178 V C 2.759 178.875 176.094 0.036 0.000 1.045 178 V CA 1.883 64.195 62.300 0.021 0.000 1.024 178 V CB -0.702 31.132 31.823 0.017 0.000 0.651 178 V HN 0.488 nan 8.190 nan 0.000 0.449 179 R N -0.655 119.877 120.500 0.053 0.000 2.070 179 R HA -0.215 4.125 4.340 0.000 0.000 0.233 179 R C 2.428 178.738 176.300 0.017 0.000 1.137 179 R CA 2.204 58.319 56.100 0.025 0.000 0.945 179 R CB -0.582 29.739 30.300 0.034 0.000 0.845 179 R HN 0.699 nan 8.270 nan 0.000 0.430 180 H N -0.771 118.261 119.070 -0.064 0.000 2.353 180 H HA -0.117 4.439 4.556 0.000 0.000 0.298 180 H C 1.572 176.869 175.328 -0.052 0.000 1.103 180 H CA 1.869 57.863 56.048 -0.089 0.000 1.293 180 H CB 0.203 29.924 29.762 -0.068 0.000 1.372 180 H HN 0.255 nan 8.280 nan 0.000 0.501 181 T N -0.046 114.523 114.554 0.025 0.000 2.720 181 T HA -0.147 4.203 4.350 0.000 0.000 0.268 181 T C 2.174 176.927 174.700 0.088 0.000 1.037 181 T CA 1.247 63.376 62.100 0.049 0.000 1.144 181 T CB -0.393 68.477 68.868 0.002 0.000 0.864 181 T HN 0.126 nan 8.240 nan 0.000 0.444 182 V N 2.417 122.350 119.914 0.032 0.000 2.307 182 V HA -0.183 3.937 4.120 0.000 0.000 0.245 182 V C 2.701 178.786 176.094 -0.015 0.000 1.045 182 V CA 2.053 64.371 62.300 0.030 0.000 1.024 182 V CB -0.675 31.163 31.823 0.024 0.000 0.651 182 V HN 0.705 nan 8.190 nan 0.000 0.449 183 E N -0.491 119.615 120.200 -0.157 0.000 2.208 183 E HA -0.239 4.111 4.350 0.000 0.000 0.193 183 E C 1.569 178.090 176.600 -0.132 0.000 0.988 183 E CA 1.389 57.618 56.400 -0.285 0.000 0.828 183 E CB -0.377 28.799 29.700 -0.873 0.000 0.763 183 E HN 0.491 nan 8.360 nan 0.000 0.478 184 D N 1.686 122.021 120.400 -0.107 0.000 2.117 184 D HA -0.089 4.551 4.640 0.000 0.000 0.197 184 D C 2.049 178.147 176.300 -0.337 0.000 0.987 184 D CA 1.813 55.675 54.000 -0.229 0.000 0.829 184 D CB -0.300 40.318 40.800 -0.302 0.000 0.961 184 D HN 0.307 nan 8.370 nan 0.000 0.460 185 A N 0.792 123.521 122.820 -0.152 0.000 1.883 185 A HA -0.159 4.161 4.320 0.000 0.000 0.217 185 A C 2.348 179.943 177.584 0.019 0.000 1.186 185 A CA 1.070 53.125 52.037 0.031 0.000 0.624 185 A CB -0.809 18.349 19.000 0.264 0.000 0.822 185 A HN 0.328 nan 8.150 nan 0.000 0.444 186 I N -0.786 119.791 120.570 0.011 0.000 2.315 186 I HA -0.187 3.983 4.170 0.000 0.000 0.248 186 I C 2.645 178.717 176.117 -0.076 0.000 1.117 186 I CA 1.151 62.445 61.300 -0.009 0.000 1.404 186 I CB -0.184 37.853 38.000 0.062 0.000 1.071 186 I HN 0.351 nan 8.210 nan 0.000 0.419 187 A N 0.794 123.566 122.820 -0.081 0.000 1.877 187 A HA -0.265 4.055 4.320 0.000 0.000 0.216 187 A C 2.181 179.656 177.584 -0.181 0.000 1.186 187 A CA 1.935 53.909 52.037 -0.104 0.000 0.620 187 A CB -0.514 18.427 19.000 -0.099 0.000 0.822 187 A HN 0.339 nan 8.150 nan 0.000 0.443 188 K N -1.762 118.482 120.400 -0.260 0.000 2.283 188 K HA 0.151 4.471 4.320 0.000 0.000 0.202 188 K C 0.987 177.266 176.600 -0.535 0.000 1.048 188 K CA 0.946 57.038 56.287 -0.326 0.000 0.948 188 K CB -0.047 32.278 32.500 -0.292 0.000 0.742 188 K HN 0.823 nan 8.250 nan 0.000 0.458 189 G N -0.503 107.937 108.800 -0.600 0.000 2.157 189 G HA2 -0.111 3.849 3.960 0.000 0.000 0.114 189 G HA3 -0.111 3.849 3.960 0.000 0.000 0.114 189 G C -0.668 173.674 174.900 -0.930 0.000 1.041 189 G CA -0.863 43.823 45.100 -0.691 0.000 0.714 189 G HN 0.071 nan 8.290 nan 0.000 0.492 190 F N 0.712 120.651 119.950 -0.017 0.000 2.518 190 F HA 0.612 5.139 4.527 0.000 0.000 0.323 190 F C 0.752 176.553 175.800 0.002 0.000 1.129 190 F CA -1.265 56.745 58.000 0.016 0.000 0.920 190 F CB 1.439 40.474 39.000 0.058 0.000 1.160 190 F HN -0.062 nan 8.300 nan 0.000 0.440 191 R N 3.332 123.913 120.500 0.136 0.000 2.343 191 R HA 0.241 4.581 4.340 0.000 0.000 0.326 191 R C -2.613 173.712 176.300 0.043 0.000 1.055 191 R CA -1.458 54.669 56.100 0.045 0.000 0.961 191 R CB -0.131 30.173 30.300 0.007 0.000 0.978 191 R HN 0.196 nan 8.270 nan 0.000 0.443 192 P HA 0.187 nan 4.420 nan 0.000 0.287 192 P C -0.588 176.674 177.300 -0.064 0.000 1.281 192 P CA -0.186 62.921 63.100 0.012 0.000 0.781 192 P CB 0.896 32.621 31.700 0.043 0.000 0.903 193 I N 5.084 125.606 120.570 -0.079 0.000 2.406 193 I HA 0.353 4.523 4.170 0.000 0.000 0.290 193 I C 0.002 176.084 176.117 -0.058 0.000 0.999 193 I CA -0.822 60.394 61.300 -0.139 0.000 1.124 193 I CB 1.473 39.347 38.000 -0.210 0.000 1.289 193 I HN 0.226 nan 8.210 nan 0.000 0.441 194 I N 8.262 128.803 120.570 -0.048 0.000 2.390 194 I HA 0.316 4.486 4.170 0.000 0.000 0.283 194 I C -2.305 173.815 176.117 0.005 0.000 1.016 194 I CA -1.826 59.466 61.300 -0.013 0.000 1.151 194 I CB 1.401 39.398 38.000 -0.006 0.000 1.293 194 I HN 0.241 nan 8.210 nan 0.000 0.458 195 P HA 0.146 nan 4.420 nan 0.000 0.268 195 P C 0.846 178.168 177.300 0.037 0.000 1.282 195 P CA -0.280 62.846 63.100 0.044 0.000 0.880 195 P CB 0.449 32.185 31.700 0.060 0.000 0.971 196 R N 3.708 124.228 120.500 0.034 0.000 2.119 196 R HA -0.258 4.082 4.340 0.000 0.000 0.246 196 R C 0.940 177.260 176.300 0.035 0.000 1.146 196 R CA 1.972 58.092 56.100 0.032 0.000 0.962 196 R CB -0.192 30.129 30.300 0.034 0.000 0.863 196 R HN 0.286 nan 8.270 nan 0.000 0.442 197 E N -0.572 119.651 120.200 0.039 0.000 2.418 197 E HA -0.081 4.269 4.350 0.000 0.000 0.197 197 E C 1.368 177.990 176.600 0.038 0.000 1.026 197 E CA 1.500 57.922 56.400 0.038 0.000 0.862 197 E CB 0.230 29.953 29.700 0.039 0.000 0.799 197 E HN 0.593 nan 8.360 nan 0.000 0.518 198 T N -1.835 112.743 114.554 0.040 0.000 3.145 198 T HA 0.214 4.564 4.350 0.000 0.000 0.255 198 T C 0.447 175.169 174.700 0.037 0.000 1.039 198 T CA -0.359 61.767 62.100 0.042 0.000 0.928 198 T CB 0.063 68.963 68.868 0.054 0.000 1.029 198 T HN -0.150 nan 8.240 nan 0.000 0.554 199 I N 2.407 122.996 120.570 0.032 0.000 2.336 199 I HA 0.664 4.834 4.170 0.000 0.000 0.292 199 I C 0.855 176.989 176.117 0.028 0.000 0.991 199 I CA -0.840 60.476 61.300 0.027 0.000 1.227 199 I CB 0.778 38.792 38.000 0.023 0.000 1.366 199 I HN 0.319 nan 8.210 nan 0.000 0.466 200 G N 4.431 113.251 108.800 0.034 0.000 2.714 200 G HA2 0.672 4.632 3.960 0.000 0.000 0.292 200 G HA3 0.672 4.632 3.960 0.000 0.000 0.292 200 G C -1.380 173.547 174.900 0.044 0.000 1.308 200 G CA -0.154 44.970 45.100 0.041 0.000 0.964 200 G HN 0.533 nan 8.290 nan 0.000 0.484 201 D N -2.089 118.336 120.400 0.041 0.000 2.792 201 D HA 0.226 4.866 4.640 0.000 0.000 0.335 201 D C 0.103 176.419 176.300 0.027 0.000 1.353 201 D CA -0.460 53.562 54.000 0.037 0.000 0.839 201 D CB 1.462 42.253 40.800 -0.016 0.000 1.396 201 D HN 0.513 nan 8.370 nan 0.000 0.479 202 R N -0.486 120.019 120.500 0.008 0.000 2.531 202 R HA 0.365 4.705 4.340 0.000 0.000 0.316 202 R C 0.080 176.360 176.300 -0.033 0.000 0.955 202 R CA -0.231 55.866 56.100 -0.005 0.000 1.120 202 R CB 0.264 30.562 30.300 -0.003 0.000 1.361 202 R HN 0.110 nan 8.270 nan 0.000 0.534 203 V N -2.111 117.772 119.914 -0.052 0.000 3.130 203 V HA 0.678 4.798 4.120 0.000 0.000 0.310 203 V C -2.760 173.276 176.094 -0.096 0.000 1.158 203 V CA -2.672 59.592 62.300 -0.060 0.000 1.029 203 V CB 1.886 33.684 31.823 -0.042 0.000 1.057 203 V HN -0.057 nan 8.190 nan 0.000 0.436 204 P HA 0.379 nan 4.420 nan 0.000 0.274 204 P C 0.940 178.092 177.300 -0.246 0.000 1.231 204 P CA 1.283 64.318 63.100 -0.108 0.000 0.790 204 P CB 1.096 32.773 31.700 -0.039 0.000 0.951 205 G N 1.235 109.857 108.800 -0.297 0.000 2.435 205 G HA2 -0.386 3.574 3.960 0.000 0.000 0.245 205 G HA3 -0.386 3.574 3.960 0.000 0.000 0.245 205 G C 1.034 175.211 174.900 -1.205 0.000 1.073 205 G CA 0.734 45.513 45.100 -0.535 0.000 0.638 205 G HN 0.528 nan 8.290 nan 0.000 0.521 206 V N -0.603 118.503 119.914 -1.346 0.000 2.324 206 V HA -0.187 3.933 4.120 0.000 0.000 0.250 206 V C 2.677 178.363 176.094 -0.678 0.000 1.060 206 V CA 2.670 64.181 62.300 -1.314 0.000 1.042 206 V CB -1.408 30.102 31.823 -0.523 0.000 0.650 206 V HN 0.598 nan 8.190 nan 0.000 0.450 207 V N 0.387 120.089 119.914 -0.353 0.000 2.295 207 V HA -0.291 3.829 4.120 0.000 0.000 0.246 207 V C 2.832 178.884 176.094 -0.069 0.000 1.049 207 V CA 2.518 64.732 62.300 -0.144 0.000 1.024 207 V CB -0.870 30.908 31.823 -0.075 0.000 0.648 207 V HN 0.585 nan 8.190 nan 0.000 0.447 208 Q N -0.612 119.161 119.800 -0.046 0.000 2.002 208 Q HA -0.262 4.078 4.340 0.000 0.000 0.204 208 Q C 2.205 178.392 176.000 0.311 0.000 0.988 208 Q CA 2.536 58.442 55.803 0.172 0.000 0.843 208 Q CB -0.403 28.500 28.738 0.275 0.000 0.908 208 Q HN 0.938 nan 8.270 nan 0.000 0.420 209 W N 0.804 122.299 121.300 0.326 0.000 2.402 209 W HA 0.006 4.666 4.660 0.000 0.000 0.286 209 W C 1.177 177.820 176.519 0.208 0.000 1.221 209 W CA 0.920 58.458 57.345 0.322 0.000 1.257 209 W CB -0.795 28.860 29.460 0.324 0.000 1.120 209 W HN 0.019 nan 8.180 nan 0.000 0.551 210 N N 0.971 119.882 118.700 0.352 0.000 2.216 210 N HA -0.092 4.648 4.740 0.000 0.000 0.183 210 N C 1.866 177.475 175.510 0.166 0.000 1.017 210 N CA 1.964 55.177 53.050 0.272 0.000 0.861 210 N CB -0.458 38.120 38.487 0.152 0.000 0.986 210 N HN 0.138 nan 8.380 nan 0.000 0.428 211 L N -0.557 120.728 121.223 0.104 0.000 2.141 211 L HA -0.151 4.189 4.340 0.000 0.000 0.209 211 L C 2.018 178.908 176.870 0.034 0.000 1.094 211 L CA 0.862 55.738 54.840 0.059 0.000 0.763 211 L CB -0.423 41.659 42.059 0.038 0.000 0.908 211 L HN 0.305 nan 8.230 nan 0.000 0.437 212 Y N 1.491 121.697 120.300 -0.157 0.000 2.089 212 Y HA -0.311 4.239 4.550 0.000 0.000 0.282 212 Y C 2.290 178.109 175.900 -0.135 0.000 1.139 212 Y CA 1.900 59.816 58.100 -0.307 0.000 1.123 212 Y CB -0.322 37.685 38.460 -0.755 0.000 0.980 212 Y HN 0.187 nan 8.280 nan 0.000 0.493 213 D N 0.405 120.787 120.400 -0.029 0.000 2.123 213 D HA -0.219 4.421 4.640 0.000 0.000 0.196 213 D C 2.363 178.650 176.300 -0.022 0.000 0.992 213 D CA 1.945 55.904 54.000 -0.068 0.000 0.833 213 D CB -0.423 40.483 40.800 0.177 0.000 0.954 213 D HN 0.490 nan 8.370 nan 0.000 0.455 214 I N 0.521 121.145 120.570 0.090 0.000 2.179 214 I HA -0.263 3.907 4.170 0.000 0.000 0.242 214 I C 2.029 178.137 176.117 -0.015 0.000 1.088 214 I CA 1.280 62.678 61.300 0.164 0.000 1.357 214 I CB -0.132 37.941 38.000 0.122 0.000 1.051 214 I HN -0.091 nan 8.210 nan 0.000 0.409 215 D N 0.598 120.932 120.400 -0.109 0.000 2.219 215 D HA -0.158 4.482 4.640 0.000 0.000 0.205 215 D C 1.870 178.009 176.300 -0.268 0.000 0.970 215 D CA 0.954 54.861 54.000 -0.155 0.000 0.851 215 D CB 0.067 40.789 40.800 -0.130 0.000 0.943 215 D HN 0.197 nan 8.370 nan 0.000 0.488 216 N N -0.056 118.389 118.700 -0.426 0.000 2.216 216 N HA -0.057 4.684 4.740 0.000 0.000 0.183 216 N C 1.077 176.273 175.510 -0.523 0.000 1.017 216 N CA 0.980 53.663 53.050 -0.613 0.000 0.861 216 N CB 0.127 37.994 38.487 -1.034 0.000 0.986 216 N HN 0.295 nan 8.380 nan 0.000 0.428 217 K N -1.956 118.110 120.400 -0.557 0.000 2.529 217 K HA 0.238 4.558 4.320 0.000 0.000 0.215 217 K C 0.180 176.301 176.600 -0.797 0.000 1.286 217 K CA -0.027 55.818 56.287 -0.738 0.000 0.997 217 K CB 0.845 32.680 32.500 -1.109 0.000 1.063 217 K HN -0.039 nan 8.250 nan 0.000 0.590 218 F N -0.039 119.852 119.950 -0.098 0.000 2.784 218 F HA 0.345 4.872 4.527 0.000 0.000 0.316 218 F C 0.969 176.725 175.800 -0.073 0.000 1.026 218 F CA -0.269 57.689 58.000 -0.070 0.000 1.188 218 F CB 1.335 40.309 39.000 -0.044 0.000 0.999 218 F HN -0.036 nan 8.300 nan 0.000 0.605 219 G N -0.791 108.044 108.800 0.058 0.000 2.600 219 G HA2 0.433 4.393 3.960 0.000 0.000 0.293 219 G HA3 0.433 4.393 3.960 0.000 0.000 0.293 219 G C -2.142 172.718 174.900 -0.068 0.000 1.408 219 G CA -0.657 44.439 45.100 -0.007 0.000 0.782 219 G HN -0.232 nan 8.290 nan 0.000 0.482 220 D N 0.407 120.739 120.400 -0.113 0.000 2.280 220 D HA 0.446 5.086 4.640 0.000 0.000 0.236 220 D C 0.010 176.245 176.300 -0.110 0.000 1.082 220 D CA -0.161 53.758 54.000 -0.135 0.000 0.834 220 D CB 2.072 42.746 40.800 -0.210 0.000 1.100 220 D HN 0.151 nan 8.370 nan 0.000 0.486 221 V N 3.838 123.710 119.914 -0.071 0.000 2.432 221 V HA 0.161 4.281 4.120 0.000 0.000 0.271 221 V C 0.558 176.633 176.094 -0.032 0.000 1.046 221 V CA -0.076 62.202 62.300 -0.038 0.000 0.945 221 V CB 0.855 32.666 31.823 -0.020 0.000 0.992 221 V HN 0.382 nan 8.190 nan 0.000 0.471 222 E N 2.165 122.356 120.200 -0.016 0.000 2.393 222 E HA 0.533 4.883 4.350 0.000 0.000 0.265 222 E C -0.374 176.252 176.600 0.045 0.000 0.941 222 E CA -0.547 55.864 56.400 0.017 0.000 0.801 222 E CB 2.221 31.942 29.700 0.035 0.000 1.313 222 E HN 0.664 nan 8.360 nan 0.000 0.435 223 S N -1.003 114.735 115.700 0.063 0.000 2.632 223 S HA 0.208 4.678 4.470 0.000 0.000 0.271 223 S C 0.949 175.596 174.600 0.078 0.000 1.260 223 S CA -0.395 57.843 58.200 0.063 0.000 1.010 223 S CB 1.043 64.279 63.200 0.060 0.000 0.965 223 S HN 0.402 nan 8.310 nan 0.000 0.534 224 T N 1.247 115.842 114.554 0.068 0.000 2.867 224 T HA -0.085 4.265 4.350 0.000 0.000 0.268 224 T C 0.945 175.690 174.700 0.075 0.000 1.057 224 T CA 1.529 63.673 62.100 0.073 0.000 1.136 224 T CB -0.539 68.365 68.868 0.059 0.000 0.874 224 T HN 0.644 nan 8.240 nan 0.000 0.466 225 D N 0.963 121.402 120.400 0.065 0.000 2.117 225 D HA -0.074 4.566 4.640 0.000 0.000 0.197 225 D C 2.328 178.670 176.300 0.070 0.000 0.987 225 D CA 1.021 55.056 54.000 0.058 0.000 0.829 225 D CB -0.564 40.265 40.800 0.048 0.000 0.961 225 D HN 0.300 nan 8.370 nan 0.000 0.460 226 S N -0.123 115.632 115.700 0.092 0.000 2.348 226 S HA -0.132 4.338 4.470 0.000 0.000 0.221 226 S C 2.160 176.846 174.600 0.142 0.000 1.033 226 S CA 1.129 59.403 58.200 0.122 0.000 1.010 226 S CB -0.310 62.988 63.200 0.164 0.000 0.891 226 S HN 0.054 nan 8.310 nan 0.000 0.442 227 V N 1.514 121.542 119.914 0.189 0.000 2.343 227 V HA -0.119 4.001 4.120 0.000 0.000 0.247 227 V C 2.483 178.672 176.094 0.158 0.000 1.051 227 V CA 1.776 64.215 62.300 0.232 0.000 1.036 227 V CB -0.730 31.224 31.823 0.218 0.000 0.654 227 V HN 0.429 nan 8.190 nan 0.000 0.451 228 V N -0.334 119.638 119.914 0.096 0.000 2.358 228 V HA -0.329 3.791 4.120 0.000 0.000 0.246 228 V C 2.415 178.520 176.094 0.019 0.000 1.047 228 V CA 2.342 64.672 62.300 0.050 0.000 1.035 228 V CB -0.642 31.204 31.823 0.040 0.000 0.658 228 V HN 0.614 nan 8.190 nan 0.000 0.452 229 Q N -0.831 118.983 119.800 0.024 0.000 2.084 229 Q HA -0.274 4.066 4.340 0.000 0.000 0.202 229 Q C 2.255 178.234 176.000 -0.035 0.000 0.978 229 Q CA 2.297 58.099 55.803 -0.002 0.000 0.844 229 Q CB -0.347 28.398 28.738 0.012 0.000 0.898 229 Q HN 0.754 nan 8.270 nan 0.000 0.426 230 Y N 0.853 121.028 120.300 -0.208 0.000 2.097 230 Y HA -0.258 4.292 4.550 0.000 0.000 0.282 230 Y C 1.695 177.487 175.900 -0.180 0.000 1.152 230 Y CA 1.934 59.835 58.100 -0.332 0.000 1.136 230 Y CB -0.469 37.538 38.460 -0.756 0.000 0.975 230 Y HN 0.129 nan 8.280 nan 0.000 0.498 231 L N -0.005 120.999 121.223 -0.363 0.000 2.083 231 L HA -0.203 4.137 4.340 0.000 0.000 0.209 231 L C 2.041 178.770 176.870 -0.233 0.000 1.083 231 L CA 1.447 56.064 54.840 -0.372 0.000 0.752 231 L CB -0.587 41.393 42.059 -0.132 0.000 0.899 231 L HN 0.198 nan 8.230 nan 0.000 0.433 232 D N 0.134 120.447 120.400 -0.144 0.000 2.219 232 D HA -0.106 4.534 4.640 0.000 0.000 0.205 232 D C 2.116 178.353 176.300 -0.106 0.000 0.970 232 D CA 1.326 55.269 54.000 -0.095 0.000 0.851 232 D CB 0.133 40.900 40.800 -0.055 0.000 0.943 232 D HN 0.319 nan 8.370 nan 0.000 0.488 233 A N 0.184 122.919 122.820 -0.140 0.000 2.123 233 A HA 0.045 4.365 4.320 0.000 0.000 0.214 233 A C 1.061 178.560 177.584 -0.142 0.000 1.152 233 A CA -0.205 51.762 52.037 -0.117 0.000 0.728 233 A CB -0.170 18.773 19.000 -0.095 0.000 0.814 233 A HN 0.140 nan 8.150 nan 0.000 0.464 234 L N 1.708 122.796 121.223 -0.226 0.000 2.514 234 L HA 0.163 4.503 4.340 0.000 0.000 0.280 234 L C -1.758 175.049 176.870 -0.106 0.000 1.223 234 L CA -1.243 53.471 54.840 -0.209 0.000 0.864 234 L CB 0.071 41.958 42.059 -0.287 0.000 1.118 234 L HN 0.150 nan 8.230 nan 0.000 0.494 235 P HA -0.008 nan 4.420 nan 0.000 0.271 235 P C -1.011 176.272 177.300 -0.028 0.000 1.244 235 P CA -0.492 62.580 63.100 -0.046 0.000 0.793 235 P CB 0.324 31.998 31.700 -0.044 0.000 0.984 236 Q N 0.043 119.836 119.800 -0.011 0.000 2.315 236 Q HA -0.031 4.309 4.340 0.000 0.000 0.289 236 Q C 0.949 176.977 176.000 0.046 0.000 1.044 236 Q CA 0.267 56.085 55.803 0.025 0.000 0.920 236 Q CB -0.068 28.681 28.738 0.018 0.000 1.214 236 Q HN 0.458 nan 8.270 nan 0.000 0.392 237 F N 3.539 123.468 119.950 -0.034 0.000 2.063 237 F HA -0.315 4.212 4.527 0.000 0.000 0.298 237 F C 1.999 177.795 175.800 -0.006 0.000 1.109 237 F CA 2.521 60.509 58.000 -0.021 0.000 1.212 237 F CB 0.000 38.987 39.000 -0.022 0.000 0.973 237 F HN 0.772 nan 8.300 nan 0.000 0.480 238 E N -1.114 119.094 120.200 0.013 0.000 2.284 238 E HA -0.265 4.085 4.350 0.000 0.000 0.200 238 E C 1.087 177.607 176.600 -0.133 0.000 1.008 238 E CA 1.740 58.102 56.400 -0.064 0.000 0.829 238 E CB -0.601 29.116 29.700 0.027 0.000 0.744 238 E HN 0.484 nan 8.360 nan 0.000 0.491 239 D N 1.062 121.386 120.400 -0.127 0.000 2.369 239 D HA 0.000 4.640 4.640 0.000 0.000 0.211 239 D C 0.389 176.607 176.300 -0.135 0.000 1.077 239 D CA 0.782 54.721 54.000 -0.103 0.000 0.842 239 D CB 0.460 41.224 40.800 -0.059 0.000 0.947 239 D HN 0.285 nan 8.370 nan 0.000 0.509 240 T N -0.273 114.148 114.554 -0.222 0.000 2.904 240 T HA 0.449 4.799 4.350 0.000 0.000 0.290 240 T C 0.331 174.932 174.700 -0.165 0.000 1.018 240 T CA -0.727 61.264 62.100 -0.182 0.000 1.075 240 T CB 1.938 70.680 68.868 -0.210 0.000 0.986 240 T HN -0.095 nan 8.240 nan 0.000 0.523 241 V N -0.590 119.274 119.914 -0.084 0.000 2.656 241 V HA 0.736 4.856 4.120 0.000 0.000 0.307 241 V C -2.684 173.403 176.094 -0.012 0.000 1.051 241 V CA -2.862 59.406 62.300 -0.053 0.000 0.893 241 V CB 1.495 33.298 31.823 -0.034 0.000 0.999 241 V HN 0.881 nan 8.190 nan 0.000 0.426 242 P HA 0.214 nan 4.420 nan 0.000 0.272 242 P C -0.759 176.563 177.300 0.038 0.000 1.230 242 P CA -0.246 62.881 63.100 0.046 0.000 0.788 242 P CB 0.776 32.516 31.700 0.066 0.000 0.949 243 K N 0.857 121.286 120.400 0.049 0.000 2.349 243 K HA 0.127 4.447 4.320 0.000 0.000 0.288 243 K C 1.435 178.048 176.600 0.021 0.000 1.058 243 K CA 0.041 56.348 56.287 0.034 0.000 0.953 243 K CB 0.228 32.752 32.500 0.040 0.000 0.997 243 K HN 0.494 nan 8.250 nan 0.000 0.477 244 T N 0.726 115.286 114.554 0.010 0.000 3.055 244 T HA 0.063 4.413 4.350 0.000 0.000 0.265 244 T C 0.888 175.581 174.700 -0.011 0.000 1.111 244 T CA 0.564 62.665 62.100 0.001 0.000 1.118 244 T CB 0.015 68.883 68.868 -0.000 0.000 0.909 244 T HN 0.345 nan 8.240 nan 0.000 0.501 245 L N -0.608 120.608 121.223 -0.013 0.000 2.357 245 L HA 0.545 4.885 4.340 0.000 0.000 0.244 245 L C 0.132 176.987 176.870 -0.025 0.000 1.115 245 L CA -1.349 53.476 54.840 -0.024 0.000 0.919 245 L CB 1.787 43.832 42.059 -0.023 0.000 1.532 245 L HN -0.004 nan 8.230 nan 0.000 0.416 246 S N -0.325 115.355 115.700 -0.035 0.000 2.584 246 S HA 0.096 4.566 4.470 0.000 0.000 0.270 246 S C -0.611 173.973 174.600 -0.028 0.000 1.346 246 S CA -0.518 57.660 58.200 -0.037 0.000 1.018 246 S CB 0.360 63.530 63.200 -0.049 0.000 0.899 246 S HN 0.430 nan 8.310 nan 0.000 0.542 247 D N 3.338 123.722 120.400 -0.027 0.000 2.372 247 D HA 0.302 4.942 4.640 0.000 0.000 0.243 247 D C -2.035 174.248 176.300 -0.027 0.000 1.121 247 D CA -1.036 52.952 54.000 -0.020 0.000 0.898 247 D CB 0.369 41.159 40.800 -0.017 0.000 1.202 247 D HN 0.425 nan 8.370 nan 0.000 0.428 248 P HA 0.005 nan 4.420 nan 0.000 0.265 248 P C -0.497 176.785 177.300 -0.030 0.000 1.193 248 P CA -0.133 62.952 63.100 -0.025 0.000 0.765 248 P CB 0.777 32.467 31.700 -0.017 0.000 0.823 249 Q N 2.582 122.360 119.800 -0.037 0.000 2.348 249 Q HA 0.408 4.748 4.340 0.000 0.000 0.271 249 Q C -2.177 173.801 176.000 -0.037 0.000 1.067 249 Q CA -2.145 53.633 55.803 -0.042 0.000 0.839 249 Q CB 0.968 29.670 28.738 -0.060 0.000 1.354 249 Q HN 0.406 nan 8.270 nan 0.000 0.447 250 P HA 0.067 nan 4.420 nan 0.000 0.264 250 P C -0.719 176.559 177.300 -0.035 0.000 1.236 250 P CA 0.196 63.280 63.100 -0.027 0.000 0.811 250 P CB 0.398 32.087 31.700 -0.019 0.000 0.840 251 E N 1.721 121.901 120.200 -0.034 0.000 2.289 251 E HA 0.235 4.585 4.350 0.000 0.000 0.278 251 E C -0.007 176.573 176.600 -0.033 0.000 1.032 251 E CA -0.818 55.557 56.400 -0.041 0.000 0.854 251 E CB 1.262 30.939 29.700 -0.038 0.000 1.046 251 E HN 0.234 nan 8.360 nan 0.000 0.409 252 V N 3.931 123.820 119.914 -0.042 0.000 2.686 252 V HA -0.010 4.110 4.120 0.000 0.000 0.295 252 V C 0.443 176.519 176.094 -0.029 0.000 1.057 252 V CA -0.590 61.692 62.300 -0.031 0.000 1.012 252 V CB 1.258 33.057 31.823 -0.039 0.000 1.006 252 V HN 0.654 nan 8.190 nan 0.000 0.477 253 E N 3.849 124.038 120.200 -0.017 0.000 2.220 253 E HA 0.248 4.598 4.350 0.000 0.000 0.272 253 E C 0.047 176.638 176.600 -0.014 0.000 1.099 253 E CA -0.324 56.068 56.400 -0.014 0.000 0.907 253 E CB 0.740 30.436 29.700 -0.007 0.000 1.022 253 E HN 0.642 nan 8.360 nan 0.000 0.428 254 A N 5.817 128.626 122.820 -0.019 0.000 2.515 254 A HA 0.283 4.603 4.320 0.000 0.000 0.263 254 A C -1.802 175.776 177.584 -0.010 0.000 1.096 254 A CA -1.026 51.001 52.037 -0.018 0.000 0.769 254 A CB -0.681 18.306 19.000 -0.021 0.000 1.040 254 A HN 0.512 nan 8.150 nan 0.000 0.505 255 P HA 0.367 nan 4.420 nan 0.000 0.268 255 P C 0.048 177.347 177.300 -0.003 0.000 1.204 255 P CA 0.064 63.164 63.100 -0.001 0.000 0.768 255 P CB 0.818 32.520 31.700 0.003 0.000 0.842 256 A N 2.510 125.329 122.820 -0.002 0.000 2.407 256 A HA 0.163 4.483 4.320 0.000 0.000 0.248 256 A C 0.025 177.608 177.584 -0.002 0.000 1.082 256 A CA -0.472 51.563 52.037 -0.003 0.000 0.785 256 A CB -0.047 18.952 19.000 -0.003 0.000 1.020 256 A HN 0.510 nan 8.150 nan 0.000 0.489 257 D N 3.577 123.975 120.400 -0.002 0.000 2.401 257 D HA 0.156 4.796 4.640 0.000 0.000 0.254 257 D C -0.991 175.309 176.300 -0.001 0.000 1.192 257 D CA -0.728 53.271 54.000 -0.002 0.000 0.885 257 D CB 0.683 41.482 40.800 -0.002 0.000 1.147 257 D HN 0.390 nan 8.370 nan 0.000 0.478 258 P HA -0.109 nan 4.420 nan 0.000 0.221 258 P C 0.507 177.807 177.300 -0.001 0.000 1.145 258 P CA 0.680 63.780 63.100 -0.000 0.000 0.795 258 P CB 0.700 32.400 31.700 0.000 0.000 0.775 259 V N 0.000 119.913 119.914 -0.001 0.000 2.409 259 V HA 0.000 4.120 4.120 0.000 0.000 0.244 259 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 259 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 259 V HN 0.000 nan 8.190 nan 0.000 0.556