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 2zpr_1_B DATA FIRST_RESID 1 DATA SEQUENCE IVGGYEcKAY SQPHQVSLNS GYHFcGGSLV NENWVVSAAH cYKSRVAVRL DATA SEQUENCE GEHNIKVTEG SEQFISSSRV IRHPNYSSYN IDNDIMLIKL SKPATLNTYV DATA SEQUENCE QPVALPSScA PAGTMcTVSG WGNTMSSTAD GDKLQcLNIP ILSYSDcNNS DATA SEQUENCE YPGMITNAMF cAGYLEGGKD ScQGDSGGPV VcNGELQGVV SWGYGcAEPG DATA SEQUENCE NPGVYAKVcI FNDWLTSTMA T 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.120 176.117 0.005 0.000 1.063 1 I CA 0.000 61.295 61.300 -0.007 0.000 1.566 1 I CB 0.000 37.953 38.000 -0.078 0.000 1.214 2 V N 4.282 124.214 119.914 0.031 0.000 2.427 2 V HA 0.701 4.820 4.120 -0.002 0.000 0.286 2 V C 1.186 177.303 176.094 0.039 0.000 1.034 2 V CA 0.522 62.843 62.300 0.035 0.000 0.893 2 V CB 1.321 33.172 31.823 0.047 0.000 0.982 2 V HN 1.115 nan 8.190 nan 0.000 0.452 3 G N 3.501 112.318 108.800 0.030 0.000 2.143 3 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.248 3 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.248 3 G C 0.470 175.401 174.900 0.052 0.000 0.991 3 G CA 0.255 45.373 45.100 0.030 0.000 0.689 3 G HN 1.288 nan 8.290 nan 0.000 0.522 4 G N -0.696 108.129 108.800 0.041 0.000 2.782 4 G HA2 0.878 4.837 3.960 -0.002 0.000 0.201 4 G HA3 0.878 4.837 3.960 -0.002 0.000 0.201 4 G C -0.353 174.617 174.900 0.117 0.000 1.374 4 G CA -0.343 44.785 45.100 0.048 0.000 1.039 4 G HN 1.339 nan 8.290 nan 0.000 0.576 5 Y N -2.457 117.837 120.300 -0.011 0.000 2.588 5 Y HA 0.665 5.214 4.550 -0.002 0.000 0.343 5 Y C -0.366 175.525 175.900 -0.015 0.000 1.065 5 Y CA -1.589 56.506 58.100 -0.009 0.000 1.038 5 Y CB 1.127 39.584 38.460 -0.004 0.000 1.297 5 Y HN 0.564 nan 8.280 nan 0.000 0.467 6 E N 1.794 122.047 120.200 0.089 0.000 2.366 6 E HA 0.249 4.599 4.350 -0.002 0.000 0.266 6 E C -0.714 175.937 176.600 0.084 0.000 1.015 6 E CA -0.383 56.033 56.400 0.027 0.000 0.906 6 E CB 0.419 30.177 29.700 0.097 0.000 0.979 6 E HN 0.766 nan 8.360 nan 0.000 0.443 7 c N 4.522 123.102 118.600 -0.033 0.000 2.700 7 c HA 0.100 4.669 4.570 -0.002 0.000 0.397 7 c C 0.782 174.932 174.090 0.101 0.000 1.301 7 c CA -0.434 55.910 56.329 0.024 0.000 2.219 7 c CB -0.015 42.458 42.510 -0.062 0.000 2.699 7 c HN 0.742 nan 8.230 nan 0.000 0.669 8 K N 1.453 121.892 120.400 0.065 0.000 2.401 8 K HA 0.374 4.693 4.320 -0.002 0.000 0.278 8 K C 0.297 176.790 176.600 -0.178 0.000 1.018 8 K CA -0.128 56.140 56.287 -0.032 0.000 0.981 8 K CB 0.411 32.921 32.500 0.016 0.000 0.933 8 K HN 0.855 nan 8.250 nan 0.000 0.477 9 A N 4.163 126.695 122.820 -0.481 0.000 2.567 9 A HA 0.018 4.338 4.320 -0.002 0.000 0.240 9 A C -0.424 176.910 177.584 -0.415 0.000 1.053 9 A CA 0.283 51.795 52.037 -0.875 0.000 0.755 9 A CB -0.584 17.739 19.000 -1.129 0.000 0.978 9 A HN 0.920 nan 8.150 nan 0.000 0.507 10 Y N 0.471 120.792 120.300 0.035 0.000 4.668 10 Y HA -0.299 4.250 4.550 -0.002 0.000 0.234 10 Y C 1.883 177.815 175.900 0.053 0.000 1.056 10 Y CA 1.033 59.188 58.100 0.092 0.000 2.025 10 Y CB -2.591 35.962 38.460 0.155 0.000 1.613 10 Y HN 0.989 nan 8.280 nan 0.000 0.653 11 S N -1.378 114.382 115.700 0.100 0.000 2.522 11 S HA 0.027 4.496 4.470 -0.002 0.000 0.227 11 S C 0.798 175.444 174.600 0.076 0.000 0.986 11 S CA 0.642 58.893 58.200 0.086 0.000 0.929 11 S CB 0.218 63.455 63.200 0.062 0.000 0.769 11 S HN 0.397 nan 8.310 nan 0.000 0.529 12 Q N 1.216 121.026 119.800 0.017 0.000 2.831 12 Q HA 0.300 4.639 4.340 -0.002 0.000 0.366 12 Q C -2.281 173.586 176.000 -0.222 0.000 0.899 12 Q CA -1.717 54.000 55.803 -0.143 0.000 0.987 12 Q CB 1.132 29.710 28.738 -0.266 0.000 1.382 12 Q HN 0.376 nan 8.270 nan 0.000 0.403 13 P HA -0.189 nan 4.420 nan 0.000 0.226 13 P C 0.783 178.133 177.300 0.082 0.000 1.146 13 P CA 1.322 64.484 63.100 0.103 0.000 0.773 13 P CB 0.110 31.897 31.700 0.145 0.000 0.772 14 H N -1.598 117.539 119.070 0.112 0.000 2.544 14 H HA 0.137 4.692 4.556 -0.001 0.000 0.269 14 H C 0.840 176.237 175.328 0.115 0.000 0.970 14 H CA -0.198 55.912 56.048 0.103 0.000 1.219 14 H CB -0.535 29.274 29.762 0.079 0.000 1.421 14 H HN 0.110 nan 8.280 nan 0.000 0.555 15 Q N 2.821 122.413 119.800 -0.346 0.000 2.274 15 Q HA 0.263 4.602 4.340 -0.002 0.000 0.280 15 Q C -0.299 175.789 176.000 0.146 0.000 1.047 15 Q CA -0.154 55.581 55.803 -0.113 0.000 0.907 15 Q CB 0.746 29.326 28.738 -0.263 0.000 1.171 15 Q HN 0.356 nan 8.270 nan 0.000 0.381 16 V N 0.814 120.856 119.914 0.214 0.000 3.001 16 V HA 0.831 4.950 4.120 -0.002 0.000 0.314 16 V C -0.669 175.612 176.094 0.312 0.000 1.099 16 V CA -0.772 61.673 62.300 0.242 0.000 0.989 16 V CB 2.086 33.987 31.823 0.130 0.000 1.040 16 V HN 0.697 nan 8.190 nan 0.000 0.434 17 S N 2.547 118.331 115.700 0.140 0.000 2.449 17 S HA 0.695 5.164 4.470 -0.002 0.000 0.310 17 S C -0.661 173.852 174.600 -0.143 0.000 1.096 17 S CA -0.722 57.506 58.200 0.047 0.000 1.095 17 S CB 0.526 63.550 63.200 -0.293 0.000 1.007 17 S HN 0.771 nan 8.310 nan 0.000 0.474 18 L N 5.245 126.273 121.223 -0.325 0.000 2.276 18 L HA 0.502 4.841 4.340 -0.002 0.000 0.286 18 L C 0.367 176.911 176.870 -0.544 0.000 1.061 18 L CA -0.616 53.917 54.840 -0.513 0.000 0.807 18 L CB 0.833 42.378 42.059 -0.857 0.000 1.177 18 L HN 0.632 nan 8.230 nan 0.000 0.429 19 N N 1.744 120.300 118.700 -0.240 0.000 2.296 19 N HA 0.284 5.023 4.740 -0.002 0.000 0.294 19 N C -0.639 174.816 175.510 -0.092 0.000 1.033 19 N CA -0.221 52.733 53.050 -0.159 0.000 0.839 19 N CB 2.210 40.529 38.487 -0.279 0.000 1.395 19 N HN 0.579 nan 8.380 nan 0.000 0.479 20 S N 1.357 116.910 115.700 -0.244 0.000 2.665 20 S HA 0.437 4.906 4.470 -0.002 0.000 0.235 20 S C 0.787 175.052 174.600 -0.557 0.000 1.084 20 S CA 0.157 58.123 58.200 -0.391 0.000 1.151 20 S CB -0.184 62.690 63.200 -0.543 0.000 1.151 20 S HN 0.915 nan 8.310 nan 0.000 0.461 21 G N 0.712 109.297 108.800 -0.359 0.000 2.184 21 G HA2 -0.092 3.867 3.960 -0.002 0.000 0.206 21 G HA3 -0.092 3.867 3.960 -0.002 0.000 0.206 21 G C -0.211 174.708 174.900 0.032 0.000 0.995 21 G CA 0.303 45.320 45.100 -0.137 0.000 0.651 21 G HN 1.638 nan 8.290 nan 0.000 0.511 22 Y N -2.918 117.388 120.300 0.011 0.000 2.841 22 Y HA 0.626 5.176 4.550 -0.001 0.000 0.373 22 Y C -0.516 175.436 175.900 0.086 0.000 1.170 22 Y CA -1.239 56.881 58.100 0.033 0.000 1.196 22 Y CB -0.021 38.464 38.460 0.041 0.000 1.433 22 Y HN 0.478 nan 8.280 nan 0.000 0.479 23 H N 2.288 121.436 119.070 0.130 0.000 2.848 23 H HA 0.380 4.935 4.556 -0.002 0.000 0.317 23 H C -0.053 175.426 175.328 0.252 0.000 1.046 23 H CA 0.355 56.418 56.048 0.024 0.000 1.470 23 H CB 0.597 30.308 29.762 -0.086 0.000 1.483 23 H HN 0.655 nan 8.280 nan 0.000 0.548 24 F N 1.111 120.727 119.950 -0.557 0.000 2.880 24 F HA 0.450 4.976 4.527 -0.001 0.000 0.346 24 F C -0.655 174.937 175.800 -0.347 0.000 1.054 24 F CA -0.723 57.119 58.000 -0.264 0.000 1.151 24 F CB -0.014 38.964 39.000 -0.037 0.000 1.066 24 F HN 0.481 nan 8.300 nan 0.000 0.566 25 c N 0.461 118.360 118.600 -1.168 0.000 3.292 25 c HA 0.741 5.310 4.570 -0.002 0.000 0.338 25 c C 0.588 174.439 174.090 -0.397 0.000 1.323 25 c CA -0.570 55.380 56.329 -0.631 0.000 1.232 25 c CB 1.149 43.287 42.510 -0.620 0.000 1.517 25 c HN 0.708 nan 8.230 nan 0.000 0.470 26 G N -0.108 108.660 108.800 -0.053 0.000 2.613 26 G HA2 0.845 4.804 3.960 -0.002 0.000 0.303 26 G HA3 0.845 4.804 3.960 -0.002 0.000 0.303 26 G C -0.291 174.622 174.900 0.021 0.000 1.312 26 G CA 0.156 45.326 45.100 0.116 0.000 1.036 26 G HN 1.482 nan 8.290 nan 0.000 0.513 27 G N -1.919 106.932 108.800 0.086 0.000 2.559 27 G HA2 0.518 4.477 3.960 -0.002 0.000 0.291 27 G HA3 0.518 4.477 3.960 -0.002 0.000 0.291 27 G C -1.434 173.547 174.900 0.136 0.000 1.424 27 G CA -0.297 44.850 45.100 0.078 0.000 0.786 27 G HN 0.880 nan 8.290 nan 0.000 0.485 28 S N -0.441 115.351 115.700 0.152 0.000 2.594 28 S HA 0.489 4.958 4.470 -0.002 0.000 0.296 28 S C -0.669 174.042 174.600 0.185 0.000 1.124 28 S CA -0.497 57.831 58.200 0.213 0.000 1.011 28 S CB 1.652 64.986 63.200 0.222 0.000 1.016 28 S HN 0.794 nan 8.310 nan 0.000 0.485 29 L N 4.963 126.307 121.223 0.201 0.000 2.410 29 L HA 0.315 4.654 4.340 -0.002 0.000 0.273 29 L C 0.813 177.780 176.870 0.161 0.000 1.144 29 L CA 0.473 55.416 54.840 0.172 0.000 0.863 29 L CB 0.832 42.989 42.059 0.163 0.000 1.140 29 L HN 0.612 nan 8.230 nan 0.000 0.463 30 V N 0.709 120.713 119.914 0.151 0.000 3.605 30 V HA 0.508 4.627 4.120 -0.002 0.000 0.284 30 V C -0.121 176.038 176.094 0.109 0.000 1.386 30 V CA 0.586 62.954 62.300 0.113 0.000 1.053 30 V CB -1.044 30.835 31.823 0.092 0.000 0.857 30 V HN 0.959 nan 8.190 nan 0.000 0.436 31 N N -0.692 118.093 118.700 0.142 0.000 3.355 31 N HA 0.099 4.838 4.740 -0.002 0.000 0.238 31 N C 0.385 175.975 175.510 0.133 0.000 1.466 31 N CA -0.157 52.972 53.050 0.131 0.000 0.882 31 N CB 0.361 38.935 38.487 0.145 0.000 1.406 31 N HN 0.165 nan 8.380 nan 0.000 0.500 32 E N -1.017 119.245 120.200 0.104 0.000 2.333 32 E HA -0.115 4.234 4.350 -0.002 0.000 0.198 32 E C -0.072 176.556 176.600 0.047 0.000 1.007 32 E CA 1.067 57.510 56.400 0.071 0.000 0.845 32 E CB -0.361 29.369 29.700 0.050 0.000 0.766 32 E HN 0.503 nan 8.360 nan 0.000 0.507 33 N N -0.893 117.852 118.700 0.075 0.000 2.181 33 N HA 0.103 4.842 4.740 -0.002 0.000 0.207 33 N C -0.999 174.344 175.510 -0.278 0.000 1.182 33 N CA 0.158 53.148 53.050 -0.100 0.000 0.893 33 N CB 0.504 38.913 38.487 -0.129 0.000 1.032 33 N HN 0.124 nan 8.380 nan 0.000 0.513 34 W N 0.484 121.790 121.300 0.010 0.000 2.936 34 W HA 0.578 5.238 4.660 -0.001 0.000 0.338 34 W C -0.597 175.937 176.519 0.024 0.000 1.121 34 W CA -0.599 56.750 57.345 0.007 0.000 1.209 34 W CB 1.268 30.720 29.460 -0.013 0.000 1.420 34 W HN -0.443 nan 8.180 nan 0.000 0.516 35 V N 2.828 122.916 119.914 0.290 0.000 2.604 35 V HA 0.557 4.676 4.120 -0.002 0.000 0.305 35 V C -0.678 175.537 176.094 0.201 0.000 1.043 35 V CA -1.138 61.279 62.300 0.195 0.000 0.888 35 V CB 1.841 33.734 31.823 0.118 0.000 0.995 35 V HN 0.304 nan 8.190 nan 0.000 0.429 36 V N 3.522 123.532 119.914 0.160 0.000 2.435 36 V HA 0.735 4.854 4.120 -0.002 0.000 0.290 36 V C 0.178 176.338 176.094 0.110 0.000 1.030 36 V CA 0.240 62.626 62.300 0.142 0.000 0.881 36 V CB 1.649 33.550 31.823 0.130 0.000 0.983 36 V HN 0.985 nan 8.190 nan 0.000 0.445 37 S N 3.103 118.856 115.700 0.088 0.000 2.903 37 S HA 0.879 5.348 4.470 -0.002 0.000 0.314 37 S C -0.657 173.943 174.600 0.001 0.000 1.177 37 S CA 0.082 58.303 58.200 0.035 0.000 0.859 37 S CB 1.709 64.907 63.200 -0.003 0.000 1.265 37 S HN 1.076 nan 8.310 nan 0.000 0.584 38 A N 0.586 123.365 122.820 -0.069 0.000 2.310 38 A HA 0.749 5.068 4.320 -0.002 0.000 0.299 38 A C 1.122 178.588 177.584 -0.196 0.000 1.147 38 A CA 0.137 52.103 52.037 -0.117 0.000 0.818 38 A CB 0.494 19.397 19.000 -0.162 0.000 1.096 38 A HN 1.317 nan 8.150 nan 0.000 0.495 39 A N 1.230 123.885 122.820 -0.274 0.000 1.972 39 A HA -0.162 4.157 4.320 -0.002 0.000 0.219 39 A C 1.740 179.059 177.584 -0.442 0.000 1.169 39 A CA 1.776 53.511 52.037 -0.503 0.000 0.635 39 A CB -0.957 17.358 19.000 -1.141 0.000 0.810 39 A HN 1.090 nan 8.150 nan 0.000 0.446 40 H N -2.218 116.682 119.070 -0.283 0.000 2.559 40 H HA 0.007 4.562 4.556 -0.002 0.000 0.273 40 H C 1.145 176.528 175.328 0.091 0.000 1.000 40 H CA 1.195 57.238 56.048 -0.008 0.000 1.195 40 H CB -0.594 29.237 29.762 0.115 0.000 1.368 40 H HN 0.390 nan 8.280 nan 0.000 0.592 41 c N 1.126 119.561 118.600 -0.275 0.000 2.673 41 c HA 0.105 4.674 4.570 -0.002 0.000 0.274 41 c C 0.721 174.904 174.090 0.155 0.000 1.276 41 c CA -0.730 55.571 56.329 -0.046 0.000 1.701 41 c CB -2.218 40.198 42.510 -0.156 0.000 1.836 41 c HN 0.538 nan 8.230 nan 0.000 0.596 42 Y N 3.032 123.322 120.300 -0.017 0.000 2.702 42 Y HA 0.206 4.755 4.550 -0.002 0.000 0.336 42 Y C 0.383 176.286 175.900 0.005 0.000 1.235 42 Y CA 1.001 59.103 58.100 0.003 0.000 1.492 42 Y CB 0.159 38.603 38.460 -0.027 0.000 1.308 42 Y HN 0.238 nan 8.280 nan 0.000 0.589 43 K N 3.340 123.150 120.400 -0.983 0.000 2.557 43 K HA 0.125 4.444 4.320 -0.002 0.000 0.257 43 K C 0.506 176.494 176.600 -1.020 0.000 0.933 43 K CA 0.035 55.844 56.287 -0.796 0.000 0.820 43 K CB 1.945 34.184 32.500 -0.436 0.000 1.330 43 K HN 0.691 nan 8.250 nan 0.000 0.432 44 S N 2.151 117.441 115.700 -0.683 0.000 2.374 44 S HA -0.178 4.291 4.470 -0.002 0.000 0.227 44 S C 0.534 175.005 174.600 -0.215 0.000 1.037 44 S CA 0.804 58.810 58.200 -0.323 0.000 1.024 44 S CB -0.126 63.028 63.200 -0.077 0.000 0.861 44 S HN 0.589 nan 8.310 nan 0.000 0.456 45 R N 0.446 120.823 120.500 -0.205 0.000 2.621 45 R HA 0.703 5.042 4.340 -0.002 0.000 0.284 45 R C -1.331 174.889 176.300 -0.133 0.000 0.998 45 R CA -0.661 55.358 56.100 -0.135 0.000 0.895 45 R CB 2.329 32.571 30.300 -0.096 0.000 1.195 45 R HN 0.288 nan 8.270 nan 0.000 0.450 46 V N -1.892 117.968 119.914 -0.090 0.000 3.049 46 V HA 0.909 5.028 4.120 -0.002 0.000 0.309 46 V C -0.763 175.292 176.094 -0.066 0.000 1.148 46 V CA -1.156 61.114 62.300 -0.051 0.000 0.990 46 V CB 2.038 33.874 31.823 0.022 0.000 1.039 46 V HN 0.893 nan 8.190 nan 0.000 0.430 47 A N 2.419 125.188 122.820 -0.084 0.000 2.274 47 A HA 0.808 5.127 4.320 -0.002 0.000 0.309 47 A C -0.385 177.112 177.584 -0.145 0.000 1.226 47 A CA -0.616 51.350 52.037 -0.117 0.000 0.853 47 A CB 1.075 19.976 19.000 -0.166 0.000 1.146 47 A HN 1.390 nan 8.150 nan 0.000 0.518 48 V N 4.147 123.998 119.914 -0.105 0.000 2.383 48 V HA 0.331 4.451 4.120 -0.002 0.000 0.275 48 V C 0.315 176.360 176.094 -0.083 0.000 1.036 48 V CA -0.331 61.916 62.300 -0.088 0.000 0.889 48 V CB 0.926 32.729 31.823 -0.033 0.000 0.985 48 V HN 0.875 nan 8.190 nan 0.000 0.459 49 R N 5.198 125.617 120.500 -0.136 0.000 2.239 49 R HA 0.609 4.948 4.340 -0.002 0.000 0.332 49 R C -1.251 175.090 176.300 0.068 0.000 0.988 49 R CA -0.581 55.462 56.100 -0.094 0.000 0.859 49 R CB 1.101 31.149 30.300 -0.420 0.000 1.148 49 R HN 0.493 nan 8.270 nan 0.000 0.482 50 L N 0.301 121.625 121.223 0.169 0.000 2.365 50 L HA 0.557 4.896 4.340 -0.002 0.000 0.267 50 L C 1.384 178.387 176.870 0.223 0.000 1.033 50 L CA -0.200 54.750 54.840 0.183 0.000 0.802 50 L CB 1.218 43.369 42.059 0.153 0.000 1.267 50 L HN 0.794 nan 8.230 nan 0.000 0.457 51 G N -0.488 108.464 108.800 0.253 0.000 2.198 51 G HA2 -0.201 3.759 3.960 -0.002 0.000 0.260 51 G HA3 -0.201 3.759 3.960 -0.002 0.000 0.260 51 G C 0.109 175.237 174.900 0.380 0.000 1.025 51 G CA -0.126 45.156 45.100 0.302 0.000 0.769 51 G HN 0.474 nan 8.290 nan 0.000 0.507 52 E N -1.391 119.032 120.200 0.371 0.000 2.242 52 E HA 0.572 4.921 4.350 -0.002 0.000 0.275 52 E C 0.672 177.548 176.600 0.459 0.000 1.002 52 E CA -0.547 56.054 56.400 0.335 0.000 0.841 52 E CB 1.759 31.527 29.700 0.114 0.000 1.109 52 E HN 0.447 nan 8.360 nan 0.000 0.394 53 H N 1.135 120.343 119.070 0.229 0.000 1.955 53 H HA 0.138 4.693 4.556 -0.002 0.000 0.196 53 H C -0.198 175.308 175.328 0.296 0.000 0.891 53 H CA 0.143 56.286 56.048 0.159 0.000 1.001 53 H CB 0.597 30.248 29.762 -0.185 0.000 1.195 53 H HN 0.295 nan 8.280 nan 0.000 0.384 54 N N 1.751 120.491 118.700 0.066 0.000 2.501 54 N HA 0.092 4.831 4.740 -0.002 0.000 0.245 54 N C 0.913 176.371 175.510 -0.087 0.000 0.974 54 N CA -0.149 52.892 53.050 -0.016 0.000 0.941 54 N CB 0.626 39.127 38.487 0.024 0.000 1.122 54 N HN 0.608 nan 8.380 nan 0.000 0.507 55 I N 0.074 120.462 120.570 -0.303 0.000 3.241 55 I HA 0.040 4.209 4.170 -0.002 0.000 0.280 55 I C 0.627 176.623 176.117 -0.201 0.000 1.320 55 I CA 0.668 61.718 61.300 -0.417 0.000 1.413 55 I CB 0.001 37.485 38.000 -0.861 0.000 1.060 55 I HN 0.026 nan 8.210 nan 0.000 0.500 56 K N 1.174 121.505 120.400 -0.116 0.000 2.387 56 K HA 0.438 4.757 4.320 -0.002 0.000 0.203 56 K C -0.257 176.335 176.600 -0.014 0.000 1.030 56 K CA 0.104 56.360 56.287 -0.052 0.000 1.099 56 K CB 1.472 33.947 32.500 -0.041 0.000 0.863 56 K HN 0.174 nan 8.250 nan 0.000 0.529 57 V N 1.333 121.245 119.914 -0.005 0.000 2.686 57 V HA 0.206 4.325 4.120 -0.002 0.000 0.306 57 V C -0.341 175.767 176.094 0.023 0.000 1.065 57 V CA -0.826 61.482 62.300 0.014 0.000 0.894 57 V CB 2.148 33.984 31.823 0.022 0.000 1.004 57 V HN -0.011 nan 8.190 nan 0.000 0.424 58 T N 4.044 118.606 114.554 0.013 0.000 2.738 58 T HA 0.174 4.523 4.350 -0.002 0.000 0.293 58 T C 0.900 175.595 174.700 -0.008 0.000 0.913 58 T CA 0.065 62.161 62.100 -0.006 0.000 1.103 58 T CB 0.556 69.404 68.868 -0.032 0.000 0.880 58 T HN 0.794 nan 8.240 nan 0.000 0.526 59 E N 1.718 121.917 120.200 -0.001 0.000 2.415 59 E HA 0.271 4.620 4.350 -0.002 0.000 0.197 59 E C 1.772 178.336 176.600 -0.060 0.000 1.007 59 E CA 0.219 56.622 56.400 0.005 0.000 0.890 59 E CB 0.366 30.114 29.700 0.079 0.000 0.891 59 E HN 0.891 nan 8.360 nan 0.000 0.496 60 G N 1.035 109.772 108.800 -0.105 0.000 2.194 60 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.236 60 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.236 60 G C 1.178 175.925 174.900 -0.254 0.000 0.987 60 G CA 0.585 45.592 45.100 -0.156 0.000 0.635 60 G HN 0.368 nan 8.290 nan 0.000 0.520 61 S N -0.190 115.315 115.700 -0.325 0.000 2.535 61 S HA 0.413 4.882 4.470 -0.002 0.000 0.214 61 S C 0.599 175.082 174.600 -0.196 0.000 0.980 61 S CA 0.690 58.554 58.200 -0.559 0.000 0.907 61 S CB 0.555 63.203 63.200 -0.921 0.000 0.790 61 S HN 0.515 nan 8.310 nan 0.000 0.510 62 E N 1.884 122.020 120.200 -0.107 0.000 2.408 62 E HA 0.392 4.741 4.350 -0.002 0.000 0.259 62 E C -0.303 176.257 176.600 -0.066 0.000 1.110 62 E CA 0.256 56.642 56.400 -0.023 0.000 0.929 62 E CB 0.300 29.959 29.700 -0.068 0.000 0.971 62 E HN 0.393 nan 8.360 nan 0.000 0.438 63 Q N 1.413 121.265 119.800 0.086 0.000 2.295 63 Q HA 0.312 4.651 4.340 -0.002 0.000 0.259 63 Q C -1.366 174.838 176.000 0.340 0.000 0.966 63 Q CA -0.521 55.337 55.803 0.093 0.000 0.763 63 Q CB 1.101 29.895 28.738 0.093 0.000 1.283 63 Q HN 0.358 nan 8.270 nan 0.000 0.445 64 F N 3.647 123.586 119.950 -0.019 0.000 2.361 64 F HA 0.527 5.053 4.527 -0.002 0.000 0.364 64 F C 0.080 175.863 175.800 -0.029 0.000 1.120 64 F CA -1.181 56.802 58.000 -0.028 0.000 1.102 64 F CB 0.611 39.590 39.000 -0.035 0.000 1.183 64 F HN 0.343 nan 8.300 nan 0.000 0.476 65 I N 2.810 123.459 120.570 0.132 0.000 2.447 65 I HA 0.241 4.410 4.170 -0.002 0.000 0.287 65 I C -0.044 176.072 176.117 -0.002 0.000 1.023 65 I CA -0.813 60.516 61.300 0.049 0.000 1.083 65 I CB 2.123 40.139 38.000 0.026 0.000 1.245 65 I HN 0.471 nan 8.210 nan 0.000 0.434 66 S N 3.826 119.518 115.700 -0.013 0.000 2.580 66 S HA 0.363 4.832 4.470 -0.002 0.000 0.274 66 S C 0.287 174.851 174.600 -0.060 0.000 1.329 66 S CA -0.780 57.397 58.200 -0.039 0.000 1.036 66 S CB 1.236 64.416 63.200 -0.034 0.000 0.919 66 S HN 0.685 nan 8.310 nan 0.000 0.515 67 S N 1.424 117.082 115.700 -0.070 0.000 2.592 67 S HA 0.367 4.836 4.470 -0.002 0.000 0.271 67 S C 0.911 175.457 174.600 -0.091 0.000 1.326 67 S CA -0.179 57.967 58.200 -0.090 0.000 1.024 67 S CB 1.048 64.202 63.200 -0.076 0.000 0.921 67 S HN 1.207 nan 8.310 nan 0.000 0.527 68 S N 1.313 116.939 115.700 -0.123 0.000 2.524 68 S HA 0.367 4.836 4.470 -0.002 0.000 0.222 68 S C 0.385 174.936 174.600 -0.082 0.000 1.040 68 S CA -0.676 57.462 58.200 -0.104 0.000 0.915 68 S CB -0.072 63.048 63.200 -0.132 0.000 0.831 68 S HN 0.773 nan 8.310 nan 0.000 0.492 69 R N 0.178 120.619 120.500 -0.098 0.000 2.626 69 R HA 0.687 5.026 4.340 -0.002 0.000 0.274 69 R C -2.136 174.190 176.300 0.044 0.000 1.031 69 R CA -0.592 55.499 56.100 -0.014 0.000 0.898 69 R CB 2.567 32.861 30.300 -0.010 0.000 1.222 69 R HN 0.099 nan 8.270 nan 0.000 0.455 70 V N 4.365 124.363 119.914 0.139 0.000 2.488 70 V HA 0.470 4.589 4.120 -0.002 0.000 0.293 70 V C -0.636 175.656 176.094 0.330 0.000 1.027 70 V CA -0.577 61.852 62.300 0.216 0.000 0.862 70 V CB 1.746 33.655 31.823 0.143 0.000 1.008 70 V HN 0.601 nan 8.190 nan 0.000 0.428 71 I N 4.777 125.540 120.570 0.321 0.000 2.411 71 I HA 0.527 4.696 4.170 -0.002 0.000 0.284 71 I C 0.358 176.664 176.117 0.315 0.000 1.012 71 I CA -0.533 60.950 61.300 0.306 0.000 1.119 71 I CB 1.499 39.690 38.000 0.319 0.000 1.261 71 I HN 0.462 nan 8.210 nan 0.000 0.448 72 R N 3.181 123.774 120.500 0.156 0.000 2.615 72 R HA 0.239 4.578 4.340 -0.002 0.000 0.270 72 R C 0.378 176.695 176.300 0.027 0.000 1.081 72 R CA -0.711 55.407 56.100 0.030 0.000 1.154 72 R CB 0.531 30.738 30.300 -0.156 0.000 1.063 72 R HN 0.516 nan 8.270 nan 0.000 0.519 73 H N 4.356 123.240 119.070 -0.309 0.000 2.972 73 H HA -0.010 4.545 4.556 -0.002 0.000 0.343 73 H C -1.466 173.675 175.328 -0.311 0.000 1.054 73 H CA -1.153 54.448 56.048 -0.745 0.000 1.412 73 H CB 1.225 30.473 29.762 -0.856 0.000 1.385 73 H HN 0.423 nan 8.280 nan 0.000 0.600 74 P HA -0.131 nan 4.420 nan 0.000 0.225 74 P C 0.624 177.935 177.300 0.019 0.000 1.148 74 P CA 1.168 64.161 63.100 -0.180 0.000 0.779 74 P CB 0.422 32.003 31.700 -0.198 0.000 0.780 75 N N -1.545 117.315 118.700 0.266 0.000 2.234 75 N HA 0.004 4.743 4.740 -0.002 0.000 0.227 75 N C -0.303 175.293 175.510 0.143 0.000 1.151 75 N CA -0.751 52.424 53.050 0.209 0.000 0.865 75 N CB -0.526 38.089 38.487 0.214 0.000 1.066 75 N HN -0.048 nan 8.380 nan 0.000 0.515 76 Y N 1.843 122.164 120.300 0.035 0.000 2.610 76 Y HA 0.213 4.762 4.550 -0.002 0.000 0.332 76 Y C -0.176 175.697 175.900 -0.045 0.000 1.201 76 Y CA -0.567 57.504 58.100 -0.049 0.000 1.465 76 Y CB 0.343 38.769 38.460 -0.057 0.000 1.283 76 Y HN 0.140 nan 8.280 nan 0.000 0.563 77 S N 2.829 118.036 115.700 -0.822 0.000 2.733 77 S HA 0.293 4.762 4.470 -0.002 0.000 0.294 77 S C 0.457 174.459 174.600 -0.995 0.000 1.149 77 S CA -0.239 57.544 58.200 -0.695 0.000 1.034 77 S CB 1.063 64.048 63.200 -0.358 0.000 1.015 77 S HN 0.814 nan 8.310 nan 0.000 0.486 78 S N 2.600 117.800 115.700 -0.833 0.000 2.402 78 S HA -0.203 4.266 4.470 -0.002 0.000 0.229 78 S C 1.749 176.166 174.600 -0.305 0.000 1.021 78 S CA 0.993 58.894 58.200 -0.499 0.000 0.974 78 S CB -1.240 61.869 63.200 -0.150 0.000 0.800 78 S HN 1.039 nan 8.310 nan 0.000 0.484 79 Y N 3.771 123.918 120.300 -0.254 0.000 2.207 79 Y HA -0.068 4.481 4.550 -0.001 0.000 0.287 79 Y C 1.530 177.283 175.900 -0.244 0.000 1.156 79 Y CA 1.368 59.347 58.100 -0.203 0.000 1.182 79 Y CB -1.226 37.139 38.460 -0.158 0.000 0.979 79 Y HN 0.622 nan 8.280 nan 0.000 0.521 80 N N 0.395 118.507 118.700 -0.980 0.000 2.177 80 N HA 0.199 4.938 4.740 -0.002 0.000 0.218 80 N C -0.078 175.052 175.510 -0.633 0.000 1.182 80 N CA 0.339 52.928 53.050 -0.769 0.000 0.882 80 N CB 0.051 38.041 38.487 -0.828 0.000 1.052 80 N HN 0.369 nan 8.380 nan 0.000 0.519 81 I N 0.416 120.657 120.570 -0.548 0.000 6.532 81 I HA -0.287 3.882 4.170 -0.002 0.000 0.126 81 I C -0.695 175.345 176.117 -0.128 0.000 1.811 81 I CA 0.527 61.654 61.300 -0.287 0.000 2.115 81 I CB -1.712 36.067 38.000 -0.368 0.000 3.474 81 I HN 0.365 nan 8.210 nan 0.000 0.192 82 D N 2.572 122.820 120.400 -0.253 0.000 2.302 82 D HA 0.201 4.840 4.640 -0.002 0.000 0.248 82 D C 0.841 177.148 176.300 0.012 0.000 1.094 82 D CA 0.200 54.135 54.000 -0.110 0.000 0.897 82 D CB 0.527 41.208 40.800 -0.198 0.000 1.200 82 D HN 0.269 nan 8.370 nan 0.000 0.429 83 N N 2.603 121.341 118.700 0.064 0.000 2.738 83 N HA -0.224 4.515 4.740 -0.002 0.000 0.249 83 N C -0.908 174.580 175.510 -0.038 0.000 1.047 83 N CA 0.420 53.435 53.050 -0.059 0.000 0.707 83 N CB -0.961 37.369 38.487 -0.262 0.000 0.937 83 N HN 0.510 nan 8.380 nan 0.000 0.545 84 D N 1.170 121.607 120.400 0.063 0.000 2.767 84 D HA 0.336 4.975 4.640 -0.002 0.000 0.231 84 D C 0.073 176.300 176.300 -0.121 0.000 1.105 84 D CA 0.090 54.126 54.000 0.060 0.000 1.024 84 D CB -0.286 40.652 40.800 0.229 0.000 1.123 84 D HN 0.505 nan 8.370 nan 0.000 0.470 85 I N 1.042 121.442 120.570 -0.284 0.000 2.730 85 I HA 0.484 4.653 4.170 -0.002 0.000 0.298 85 I C -1.403 174.644 176.117 -0.117 0.000 1.089 85 I CA -0.954 60.199 61.300 -0.245 0.000 1.041 85 I CB 1.794 39.490 38.000 -0.507 0.000 1.235 85 I HN 0.046 nan 8.210 nan 0.000 0.423 86 M N 7.252 126.885 119.600 0.055 0.000 2.470 86 M HA 0.516 4.995 4.480 -0.002 0.000 0.285 86 M C -2.294 174.160 176.300 0.257 0.000 1.213 86 M CA -0.611 54.797 55.300 0.181 0.000 0.901 86 M CB 2.238 34.887 32.600 0.082 0.000 1.718 86 M HN 0.486 nan 8.290 nan 0.000 0.469 87 L N 4.641 126.061 121.223 0.328 0.000 2.329 87 L HA 0.635 4.974 4.340 -0.002 0.000 0.279 87 L C -1.158 175.930 176.870 0.364 0.000 1.014 87 L CA -0.670 54.358 54.840 0.312 0.000 0.814 87 L CB 2.058 44.217 42.059 0.168 0.000 1.257 87 L HN 0.665 nan 8.230 nan 0.000 0.424 88 I N 3.520 124.293 120.570 0.338 0.000 2.410 88 I HA 0.310 4.479 4.170 -0.002 0.000 0.286 88 I C -0.295 175.821 176.117 -0.002 0.000 1.009 88 I CA -0.570 60.826 61.300 0.160 0.000 1.111 88 I CB 1.922 39.967 38.000 0.076 0.000 1.262 88 I HN 0.499 nan 8.210 nan 0.000 0.443 89 K N 7.069 127.257 120.400 -0.355 0.000 2.172 89 K HA 0.553 4.872 4.320 -0.002 0.000 0.276 89 K C -0.853 175.463 176.600 -0.474 0.000 1.013 89 K CA -0.570 55.156 56.287 -0.935 0.000 0.913 89 K CB 1.040 32.664 32.500 -1.459 0.000 1.055 89 K HN 0.547 nan 8.250 nan 0.000 0.461 90 L N 3.501 124.474 121.223 -0.416 0.000 2.349 90 L HA 0.068 4.407 4.340 -0.002 0.000 0.275 90 L C 1.659 178.402 176.870 -0.212 0.000 1.115 90 L CA -0.312 54.393 54.840 -0.225 0.000 0.820 90 L CB 1.446 43.416 42.059 -0.148 0.000 1.135 90 L HN 0.870 nan 8.230 nan 0.000 0.445 91 S N 1.494 117.111 115.700 -0.138 0.000 2.442 91 S HA -0.096 4.373 4.470 -0.002 0.000 0.236 91 S C 0.461 175.009 174.600 -0.087 0.000 1.007 91 S CA 0.536 58.672 58.200 -0.108 0.000 0.965 91 S CB -0.245 62.912 63.200 -0.072 0.000 0.773 91 S HN 0.744 nan 8.310 nan 0.000 0.504 92 K N 0.764 121.117 120.400 -0.078 0.000 2.502 92 K HA 0.536 4.855 4.320 -0.002 0.000 0.257 92 K C -3.556 173.012 176.600 -0.053 0.000 0.938 92 K CA -2.366 53.889 56.287 -0.054 0.000 0.819 92 K CB 1.707 34.189 32.500 -0.031 0.000 1.333 92 K HN -0.122 nan 8.250 nan 0.000 0.434 93 P HA 0.031 nan 4.420 nan 0.000 0.271 93 P C -0.550 176.747 177.300 -0.004 0.000 1.216 93 P CA -0.128 62.957 63.100 -0.025 0.000 0.776 93 P CB 1.038 32.732 31.700 -0.010 0.000 0.881 94 A N 3.319 126.144 122.820 0.009 0.000 2.371 94 A HA 0.374 4.694 4.320 -0.002 0.000 0.257 94 A C 0.392 177.995 177.584 0.032 0.000 1.089 94 A CA -0.105 51.949 52.037 0.029 0.000 0.794 94 A CB -0.328 18.700 19.000 0.047 0.000 1.029 94 A HN 0.508 nan 8.150 nan 0.000 0.488 95 T N 3.559 118.134 114.554 0.035 0.000 2.729 95 T HA 0.390 4.739 4.350 -0.002 0.000 0.296 95 T C 0.119 174.840 174.700 0.035 0.000 0.928 95 T CA 0.069 62.187 62.100 0.029 0.000 1.045 95 T CB -0.143 68.741 68.868 0.026 0.000 0.902 95 T HN 0.403 nan 8.240 nan 0.000 0.500 96 L N 5.315 126.553 121.223 0.025 0.000 2.331 96 L HA 0.417 4.756 4.340 -0.002 0.000 0.278 96 L C 0.589 177.450 176.870 -0.014 0.000 1.106 96 L CA -0.481 54.371 54.840 0.019 0.000 0.824 96 L CB 0.129 42.200 42.059 0.020 0.000 1.142 96 L HN 0.776 nan 8.230 nan 0.000 0.443 97 N N -0.446 118.228 118.700 -0.044 0.000 3.633 97 N HA 0.131 4.870 4.740 -0.002 0.000 0.344 97 N C 0.411 175.774 175.510 -0.244 0.000 1.627 97 N CA -0.137 52.830 53.050 -0.138 0.000 0.754 97 N CB 0.092 38.491 38.487 -0.148 0.000 2.450 97 N HN 0.330 nan 8.380 nan 0.000 0.592 98 T N -3.780 110.458 114.554 -0.526 0.000 3.148 98 T HA 0.128 4.477 4.350 -0.002 0.000 0.253 98 T C 0.138 174.447 174.700 -0.653 0.000 1.134 98 T CA 0.867 62.611 62.100 -0.594 0.000 1.051 98 T CB -0.615 67.841 68.868 -0.688 0.000 0.959 98 T HN 0.481 nan 8.240 nan 0.000 0.525 99 Y N 0.097 120.292 120.300 -0.176 0.000 2.430 99 Y HA 0.562 5.111 4.550 -0.001 0.000 0.254 99 Y C 0.447 176.348 175.900 0.000 0.000 1.088 99 Y CA -1.150 56.807 58.100 -0.239 0.000 1.267 99 Y CB 0.670 38.860 38.460 -0.449 0.000 1.204 99 Y HN 0.062 nan 8.280 nan 0.000 0.515 100 V N 2.368 122.343 119.914 0.102 0.000 2.482 100 V HA 0.506 4.625 4.120 -0.002 0.000 0.295 100 V C -0.839 175.302 176.094 0.080 0.000 1.026 100 V CA -0.716 61.655 62.300 0.119 0.000 0.856 100 V CB 1.693 33.590 31.823 0.123 0.000 1.001 100 V HN 0.009 nan 8.190 nan 0.000 0.424 101 Q N 5.094 124.957 119.800 0.107 0.000 2.377 101 Q HA 0.509 4.848 4.340 -0.002 0.000 0.279 101 Q C -2.889 173.194 176.000 0.138 0.000 1.049 101 Q CA -1.661 54.201 55.803 0.098 0.000 0.825 101 Q CB 3.768 32.556 28.738 0.083 0.000 1.401 101 Q HN 0.411 nan 8.270 nan 0.000 0.404 102 P HA 0.239 nan 4.420 nan 0.000 0.276 102 P C -0.652 176.705 177.300 0.094 0.000 1.244 102 P CA -0.439 62.733 63.100 0.119 0.000 0.801 102 P CB 1.362 33.117 31.700 0.091 0.000 1.006 103 V N 1.405 121.355 119.914 0.060 0.000 2.483 103 V HA 0.604 4.723 4.120 -0.002 0.000 0.295 103 V C -0.027 176.049 176.094 -0.031 0.000 1.035 103 V CA -0.809 61.455 62.300 -0.060 0.000 0.896 103 V CB 1.037 32.667 31.823 -0.321 0.000 0.986 103 V HN 0.799 nan 8.190 nan 0.000 0.447 104 A N 6.688 129.488 122.820 -0.033 0.000 2.351 104 A HA 0.637 4.956 4.320 -0.002 0.000 0.257 104 A C -0.243 177.333 177.584 -0.014 0.000 1.087 104 A CA -0.443 51.585 52.037 -0.014 0.000 0.798 104 A CB 0.214 19.207 19.000 -0.011 0.000 1.033 104 A HN 0.908 nan 8.150 nan 0.000 0.488 105 L N 3.137 124.361 121.223 0.003 0.000 2.326 105 L HA 0.331 4.670 4.340 -0.002 0.000 0.278 105 L C -1.733 175.143 176.870 0.009 0.000 1.092 105 L CA -1.747 53.104 54.840 0.018 0.000 0.810 105 L CB 0.974 43.051 42.059 0.030 0.000 1.153 105 L HN 0.561 nan 8.230 nan 0.000 0.439 106 P HA 0.025 nan 4.420 nan 0.000 0.271 106 P C 0.377 177.676 177.300 -0.001 0.000 1.216 106 P CA -0.324 62.774 63.100 -0.003 0.000 0.776 106 P CB 1.257 32.951 31.700 -0.010 0.000 0.881 107 S N 1.469 117.163 115.700 -0.010 0.000 2.453 107 S HA 0.039 4.508 4.470 -0.002 0.000 0.231 107 S C 0.736 175.327 174.600 -0.015 0.000 1.005 107 S CA 0.444 58.639 58.200 -0.010 0.000 0.949 107 S CB -0.238 62.955 63.200 -0.013 0.000 0.774 107 S HN 0.524 nan 8.310 nan 0.000 0.510 108 S N -1.082 114.604 115.700 -0.023 0.000 2.656 108 S HA 0.507 4.976 4.470 -0.002 0.000 0.273 108 S C -0.975 173.597 174.600 -0.048 0.000 1.168 108 S CA -0.830 57.350 58.200 -0.033 0.000 0.817 108 S CB 1.096 64.275 63.200 -0.036 0.000 1.146 108 S HN 0.445 nan 8.310 nan 0.000 0.475 109 c N 2.672 121.235 118.600 -0.061 0.000 2.593 109 c HA 0.733 5.302 4.570 -0.002 0.000 0.409 109 c C 1.145 175.164 174.090 -0.118 0.000 1.304 109 c CA -0.563 55.710 56.329 -0.094 0.000 2.007 109 c CB -0.523 41.932 42.510 -0.092 0.000 2.614 109 c HN 0.878 nan 8.230 nan 0.000 0.585 110 A N 6.071 128.788 122.820 -0.171 0.000 2.401 110 A HA 0.631 4.950 4.320 -0.002 0.000 0.259 110 A C -1.613 175.862 177.584 -0.181 0.000 1.103 110 A CA -0.699 51.236 52.037 -0.172 0.000 0.789 110 A CB -0.106 18.769 19.000 -0.208 0.000 1.035 110 A HN 0.800 nan 8.150 nan 0.000 0.491 111 P HA 0.432 nan 4.420 nan 0.000 0.278 111 P C -0.170 177.072 177.300 -0.098 0.000 1.266 111 P CA -0.269 62.771 63.100 -0.100 0.000 0.807 111 P CB 0.968 32.627 31.700 -0.070 0.000 1.094 112 A N 0.138 122.919 122.820 -0.064 0.000 2.531 112 A HA 0.408 4.727 4.320 -0.002 0.000 0.236 112 A C 1.407 178.964 177.584 -0.045 0.000 1.062 112 A CA 0.945 52.956 52.037 -0.044 0.000 0.760 112 A CB -1.432 17.563 19.000 -0.009 0.000 0.995 112 A HN 0.934 nan 8.150 nan 0.000 0.501 113 G N 1.415 110.186 108.800 -0.048 0.000 2.258 113 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.233 113 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.233 113 G C 0.518 175.389 174.900 -0.048 0.000 1.006 113 G CA 0.325 45.401 45.100 -0.041 0.000 0.620 113 G HN 1.282 nan 8.290 nan 0.000 0.511 114 T N 2.375 116.890 114.554 -0.066 0.000 2.867 114 T HA 0.417 4.766 4.350 -0.002 0.000 0.297 114 T C 0.442 175.105 174.700 -0.061 0.000 0.989 114 T CA 0.714 62.774 62.100 -0.067 0.000 1.159 114 T CB 1.063 69.873 68.868 -0.096 0.000 0.928 114 T HN 0.421 nan 8.240 nan 0.000 0.538 115 M N 4.530 124.108 119.600 -0.037 0.000 2.180 115 M HA 0.395 4.874 4.480 -0.002 0.000 0.358 115 M C -0.808 175.479 176.300 -0.021 0.000 1.233 115 M CA -0.337 54.951 55.300 -0.020 0.000 1.114 115 M CB -0.415 32.191 32.600 0.010 0.000 1.594 115 M HN 0.742 nan 8.290 nan 0.000 0.467 116 c N 1.351 119.938 118.600 -0.022 0.000 3.119 116 c HA 0.870 5.439 4.570 -0.002 0.000 0.359 116 c C -0.269 173.824 174.090 0.006 0.000 1.486 116 c CA -0.742 55.575 56.329 -0.021 0.000 1.556 116 c CB 2.399 44.877 42.510 -0.054 0.000 2.063 116 c HN 0.809 nan 8.230 nan 0.000 0.454 117 T N 0.788 115.346 114.554 0.007 0.000 2.841 117 T HA 0.612 4.961 4.350 -0.002 0.000 0.283 117 T C -1.036 173.661 174.700 -0.004 0.000 1.000 117 T CA -0.271 61.845 62.100 0.025 0.000 0.977 117 T CB 1.584 70.485 68.868 0.055 0.000 0.979 117 T HN 0.633 nan 8.240 nan 0.000 0.446 118 V N 3.282 123.186 119.914 -0.018 0.000 2.680 118 V HA 0.916 5.035 4.120 -0.002 0.000 0.309 118 V C -0.743 175.315 176.094 -0.059 0.000 1.052 118 V CA -0.331 61.956 62.300 -0.023 0.000 0.908 118 V CB 1.978 33.797 31.823 -0.008 0.000 1.001 118 V HN 1.113 nan 8.190 nan 0.000 0.431 119 S N 3.813 119.468 115.700 -0.074 0.000 2.618 119 S HA 1.051 5.520 4.470 -0.002 0.000 0.277 119 S C -0.345 174.120 174.600 -0.226 0.000 1.138 119 S CA -0.183 57.900 58.200 -0.196 0.000 0.844 119 S CB 1.804 64.855 63.200 -0.249 0.000 1.127 119 S HN 2.139 nan 8.310 nan 0.000 0.474 120 G N -0.567 107.989 108.800 -0.407 0.000 2.321 120 G HA2 0.352 4.311 3.960 -0.002 0.000 0.298 120 G HA3 0.352 4.311 3.960 -0.002 0.000 0.298 120 G C -1.415 173.191 174.900 -0.489 0.000 1.385 120 G CA -0.797 44.063 45.100 -0.398 0.000 0.856 120 G HN 0.652 nan 8.290 nan 0.000 0.584 121 W N 1.276 122.484 121.300 -0.153 0.000 3.067 121 W HA 0.409 5.068 4.660 -0.001 0.000 0.417 121 W C 1.076 177.518 176.519 -0.128 0.000 1.029 121 W CA -0.143 57.049 57.345 -0.255 0.000 1.992 121 W CB 0.789 29.903 29.460 -0.577 0.000 1.122 121 W HN 0.830 nan 8.180 nan 0.000 0.681 122 G N 1.267 110.151 108.800 0.141 0.000 2.611 122 G HA2 -0.067 3.892 3.960 -0.002 0.000 0.273 122 G HA3 -0.067 3.892 3.960 -0.002 0.000 0.273 122 G C -0.028 174.932 174.900 0.101 0.000 1.305 122 G CA -0.428 44.768 45.100 0.161 0.000 1.010 122 G HN 0.047 nan 8.290 nan 0.000 0.509 123 N N -1.183 117.577 118.700 0.099 0.000 2.412 123 N HA 0.042 4.781 4.740 -0.002 0.000 0.254 123 N C 1.416 176.956 175.510 0.050 0.000 1.232 123 N CA 0.901 53.994 53.050 0.071 0.000 0.880 123 N CB 0.968 39.498 38.487 0.071 0.000 1.076 123 N HN 0.459 nan 8.380 nan 0.000 0.458 124 T N 0.625 115.202 114.554 0.038 0.000 3.001 124 T HA 0.115 4.464 4.350 -0.002 0.000 0.251 124 T C 0.907 175.624 174.700 0.029 0.000 1.040 124 T CA -0.070 62.046 62.100 0.026 0.000 0.985 124 T CB -0.444 68.433 68.868 0.015 0.000 1.011 124 T HN 0.633 nan 8.240 nan 0.000 0.509 125 M N 1.576 121.196 119.600 0.032 0.000 2.253 125 M HA -0.165 4.314 4.480 -0.002 0.000 0.199 125 M C 0.049 176.364 176.300 0.025 0.000 0.342 125 M CA 0.520 55.838 55.300 0.030 0.000 0.417 125 M CB -2.095 30.525 32.600 0.034 0.000 1.338 125 M HN 0.500 nan 8.290 nan 0.000 0.920 126 S N -0.981 114.733 115.700 0.023 0.000 2.536 126 S HA 0.592 5.061 4.470 -0.002 0.000 0.271 126 S C 0.710 175.321 174.600 0.018 0.000 1.134 126 S CA -0.125 58.087 58.200 0.020 0.000 0.897 126 S CB 1.791 65.002 63.200 0.019 0.000 1.094 126 S HN 0.410 nan 8.310 nan 0.000 0.473 127 S N 1.984 117.694 115.700 0.017 0.000 2.527 127 S HA -0.006 4.463 4.470 -0.002 0.000 0.222 127 S C 1.503 176.113 174.600 0.016 0.000 0.985 127 S CA 1.149 59.358 58.200 0.016 0.000 0.921 127 S CB -0.636 62.572 63.200 0.014 0.000 0.772 127 S HN 0.921 nan 8.310 nan 0.000 0.529 128 T N -0.291 114.273 114.554 0.017 0.000 3.004 128 T HA 0.459 4.808 4.350 -0.002 0.000 0.243 128 T C 0.929 175.641 174.700 0.020 0.000 1.020 128 T CA 0.350 62.461 62.100 0.019 0.000 1.145 128 T CB -0.719 68.161 68.868 0.020 0.000 0.876 128 T HN 0.478 nan 8.240 nan 0.000 0.449 129 A N 2.726 125.558 122.820 0.019 0.000 2.438 129 A HA 0.345 4.664 4.320 -0.002 0.000 0.280 129 A C -0.014 177.576 177.584 0.011 0.000 1.160 129 A CA -0.359 51.686 52.037 0.014 0.000 0.821 129 A CB -0.438 18.567 19.000 0.009 0.000 1.101 129 A HN 0.421 nan 8.150 nan 0.000 0.515 130 D N 3.307 123.713 120.400 0.010 0.000 2.374 130 D HA 0.242 4.881 4.640 -0.002 0.000 0.240 130 D C 1.485 177.791 176.300 0.010 0.000 1.229 130 D CA 0.622 54.629 54.000 0.012 0.000 0.895 130 D CB 0.755 41.563 40.800 0.014 0.000 1.046 130 D HN 0.495 nan 8.370 nan 0.000 0.498 131 G N 3.378 112.192 108.800 0.023 0.000 2.501 131 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.220 131 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.220 131 G C 1.094 176.065 174.900 0.118 0.000 1.114 131 G CA 0.197 45.324 45.100 0.044 0.000 0.757 131 G HN 0.474 nan 8.290 nan 0.000 0.559 132 D N 0.245 120.691 120.400 0.077 0.000 2.312 132 D HA 0.021 4.660 4.640 -0.002 0.000 0.211 132 D C 0.843 177.223 176.300 0.135 0.000 0.964 132 D CA 0.737 54.778 54.000 0.069 0.000 0.877 132 D CB 0.228 41.025 40.800 -0.005 0.000 0.924 132 D HN 0.318 nan 8.370 nan 0.000 0.515 133 K N 1.007 121.440 120.400 0.054 0.000 2.240 133 K HA 0.240 4.559 4.320 -0.002 0.000 0.271 133 K C -0.379 176.059 176.600 -0.270 0.000 1.018 133 K CA -1.060 55.128 56.287 -0.165 0.000 0.874 133 K CB 2.226 34.631 32.500 -0.158 0.000 1.098 133 K HN -0.147 nan 8.250 nan 0.000 0.458 134 L N 3.620 124.550 121.223 -0.489 0.000 2.706 134 L HA -0.151 4.188 4.340 -0.002 0.000 0.282 134 L C -0.302 176.260 176.870 -0.514 0.000 1.219 134 L CA 1.245 55.574 54.840 -0.853 0.000 0.935 134 L CB 0.059 41.677 42.059 -0.735 0.000 1.204 134 L HN 0.502 nan 8.230 nan 0.000 0.491 135 Q N 4.421 123.913 119.800 -0.513 0.000 2.235 135 Q HA 0.410 4.749 4.340 -0.002 0.000 0.256 135 Q C -0.788 174.952 176.000 -0.433 0.000 0.951 135 Q CA -0.376 55.201 55.803 -0.377 0.000 0.890 135 Q CB 1.870 30.450 28.738 -0.262 0.000 1.279 135 Q HN 0.701 nan 8.270 nan 0.000 0.444 136 c N 2.019 120.253 118.600 -0.610 0.000 2.561 136 c HA 0.806 5.376 4.570 -0.002 0.000 0.319 136 c C -0.723 172.960 174.090 -0.678 0.000 1.198 136 c CA -0.594 55.321 56.329 -0.690 0.000 1.665 136 c CB 1.428 43.411 42.510 -0.878 0.000 2.258 136 c HN 0.769 nan 8.230 nan 0.000 0.493 137 L N 3.711 124.787 121.223 -0.245 0.000 2.526 137 L HA 0.502 4.841 4.340 -0.002 0.000 0.263 137 L C -1.304 175.641 176.870 0.125 0.000 0.943 137 L CA -0.086 54.765 54.840 0.018 0.000 0.859 137 L CB 1.525 43.604 42.059 0.035 0.000 1.313 137 L HN 0.630 nan 8.230 nan 0.000 0.406 138 N N 5.816 124.653 118.700 0.229 0.000 2.444 138 N HA 0.626 5.365 4.740 -0.002 0.000 0.271 138 N C -0.888 174.753 175.510 0.218 0.000 1.069 138 N CA -0.032 53.133 53.050 0.191 0.000 0.965 138 N CB 1.487 40.092 38.487 0.195 0.000 1.092 138 N HN 0.696 nan 8.380 nan 0.000 0.476 139 I N -1.014 119.610 120.570 0.090 0.000 2.619 139 I HA 0.629 4.798 4.170 -0.002 0.000 0.292 139 I C -2.926 173.119 176.117 -0.120 0.000 1.100 139 I CA -2.355 58.924 61.300 -0.036 0.000 1.043 139 I CB 3.199 41.173 38.000 -0.043 0.000 1.239 139 I HN 0.180 nan 8.210 nan 0.000 0.420 140 P HA 0.443 nan 4.420 nan 0.000 0.290 140 P C -0.565 176.660 177.300 -0.124 0.000 1.275 140 P CA -0.447 62.557 63.100 -0.161 0.000 0.841 140 P CB 2.043 33.638 31.700 -0.175 0.000 1.042 141 I N 2.664 123.190 120.570 -0.073 0.000 2.533 141 I HA 0.092 4.261 4.170 -0.002 0.000 0.284 141 I C 0.972 177.082 176.117 -0.012 0.000 1.109 141 I CA -0.255 61.035 61.300 -0.016 0.000 1.412 141 I CB 0.103 38.029 38.000 -0.124 0.000 1.396 141 I HN 0.146 nan 8.210 nan 0.000 0.543 142 L N 5.434 126.681 121.223 0.041 0.000 2.439 142 L HA 0.268 4.607 4.340 -0.002 0.000 0.259 142 L C 0.812 177.709 176.870 0.046 0.000 1.129 142 L CA -0.466 54.384 54.840 0.017 0.000 0.803 142 L CB 1.107 43.169 42.059 0.005 0.000 1.161 142 L HN 0.687 nan 8.230 nan 0.000 0.462 143 S N -0.215 115.506 115.700 0.034 0.000 2.579 143 S HA -0.041 4.428 4.470 -0.002 0.000 0.275 143 S C 0.818 175.483 174.600 0.109 0.000 1.345 143 S CA -0.275 57.967 58.200 0.068 0.000 1.031 143 S CB 0.377 63.610 63.200 0.054 0.000 0.892 143 S HN 0.589 nan 8.310 nan 0.000 0.529 144 Y N 2.365 122.675 120.300 0.017 0.000 2.165 144 Y HA -0.164 4.386 4.550 -0.001 0.000 0.286 144 Y C 2.735 178.649 175.900 0.024 0.000 1.155 144 Y CA 2.220 60.337 58.100 0.029 0.000 1.164 144 Y CB -0.871 37.601 38.460 0.020 0.000 0.978 144 Y HN 0.800 nan 8.280 nan 0.000 0.513 145 S N -0.243 115.513 115.700 0.093 0.000 2.356 145 S HA -0.201 4.268 4.470 -0.002 0.000 0.223 145 S C 1.789 176.345 174.600 -0.073 0.000 1.032 145 S CA 1.809 60.003 58.200 -0.009 0.000 1.005 145 S CB -0.565 62.675 63.200 0.067 0.000 0.867 145 S HN 0.624 nan 8.310 nan 0.000 0.449 146 D N 0.397 120.773 120.400 -0.040 0.000 2.178 146 D HA -0.066 4.574 4.640 -0.002 0.000 0.202 146 D C 2.137 178.377 176.300 -0.099 0.000 0.974 146 D CA 0.885 54.848 54.000 -0.062 0.000 0.841 146 D CB -0.729 40.046 40.800 -0.041 0.000 0.953 146 D HN 0.439 nan 8.370 nan 0.000 0.478 147 c N 1.039 119.586 118.600 -0.088 0.000 2.436 147 c HA -0.094 4.476 4.570 -0.002 0.000 0.277 147 c C 2.414 176.444 174.090 -0.101 0.000 1.241 147 c CA 0.611 56.892 56.329 -0.080 0.000 1.721 147 c CB -1.062 41.426 42.510 -0.036 0.000 2.043 147 c HN 0.305 nan 8.230 nan 0.000 0.472 148 N N 0.874 119.462 118.700 -0.187 0.000 2.188 148 N HA -0.128 4.611 4.740 -0.002 0.000 0.184 148 N C 1.465 176.913 175.510 -0.103 0.000 1.018 148 N CA 1.496 54.444 53.050 -0.170 0.000 0.858 148 N CB -0.771 37.515 38.487 -0.335 0.000 0.989 148 N HN 0.670 nan 8.380 nan 0.000 0.426 149 N N 0.704 119.334 118.700 -0.116 0.000 2.188 149 N HA -0.022 4.717 4.740 -0.002 0.000 0.184 149 N C 1.529 176.962 175.510 -0.129 0.000 1.018 149 N CA 1.017 54.011 53.050 -0.092 0.000 0.858 149 N CB 0.031 38.471 38.487 -0.078 0.000 0.989 149 N HN -0.036 nan 8.380 nan 0.000 0.426 150 S N -1.068 114.499 115.700 -0.222 0.000 2.383 150 S HA -0.043 4.426 4.470 -0.002 0.000 0.227 150 S C -0.277 173.990 174.600 -0.554 0.000 1.026 150 S CA 0.938 58.870 58.200 -0.446 0.000 0.981 150 S CB -0.163 62.638 63.200 -0.666 0.000 0.818 150 S HN 0.408 nan 8.310 nan 0.000 0.472 151 Y N 0.787 121.041 120.300 -0.078 0.000 2.748 151 Y HA 0.408 4.957 4.550 -0.002 0.000 0.359 151 Y C -2.921 172.985 175.900 0.010 0.000 1.030 151 Y CA -3.471 54.606 58.100 -0.038 0.000 1.169 151 Y CB -0.106 38.341 38.460 -0.021 0.000 1.127 151 Y HN 0.002 nan 8.280 nan 0.000 0.644 152 P HA 0.016 nan 4.420 nan 0.000 0.258 152 P C 1.038 178.396 177.300 0.096 0.000 1.172 152 P CA 1.728 64.876 63.100 0.081 0.000 0.762 152 P CB 0.496 32.236 31.700 0.065 0.000 0.764 153 G N 3.490 112.331 108.800 0.067 0.000 2.175 153 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.265 153 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.265 153 G C 0.722 175.666 174.900 0.074 0.000 0.979 153 G CA 0.231 45.369 45.100 0.064 0.000 0.663 153 G HN 0.452 nan 8.290 nan 0.000 0.533 154 M N -0.445 119.220 119.600 0.108 0.000 2.337 154 M HA 0.394 4.874 4.480 -0.002 0.000 0.256 154 M C 0.611 177.005 176.300 0.158 0.000 1.075 154 M CA 0.250 55.608 55.300 0.098 0.000 1.024 154 M CB 0.036 32.709 32.600 0.122 0.000 1.429 154 M HN 0.116 nan 8.290 nan 0.000 0.497 155 I N 2.052 122.707 120.570 0.142 0.000 2.321 155 I HA 0.266 4.435 4.170 -0.002 0.000 0.291 155 I C 0.851 177.027 176.117 0.098 0.000 0.998 155 I CA -0.049 61.332 61.300 0.134 0.000 1.227 155 I CB 0.950 38.991 38.000 0.068 0.000 1.368 155 I HN 0.151 nan 8.210 nan 0.000 0.466 156 T N 1.878 116.499 114.554 0.112 0.000 2.922 156 T HA 0.351 4.701 4.350 -0.002 0.000 0.281 156 T C 1.042 175.815 174.700 0.121 0.000 1.005 156 T CA -0.702 61.455 62.100 0.095 0.000 0.982 156 T CB 1.396 70.299 68.868 0.058 0.000 1.158 156 T HN 0.422 nan 8.240 nan 0.000 0.566 157 N N 0.442 119.198 118.700 0.093 0.000 2.289 157 N HA -0.057 4.682 4.740 -0.002 0.000 0.184 157 N C 1.738 177.288 175.510 0.068 0.000 1.016 157 N CA 1.279 54.374 53.050 0.076 0.000 0.872 157 N CB -0.597 37.897 38.487 0.012 0.000 0.973 157 N HN 0.817 nan 8.380 nan 0.000 0.433 158 A N 0.086 122.956 122.820 0.084 0.000 2.276 158 A HA 0.191 4.510 4.320 -0.002 0.000 0.212 158 A C 0.686 178.422 177.584 0.253 0.000 1.230 158 A CA 0.215 52.356 52.037 0.172 0.000 0.844 158 A CB -0.129 19.055 19.000 0.306 0.000 0.860 158 A HN 0.150 nan 8.150 nan 0.000 0.486 159 M N -0.682 119.041 119.600 0.205 0.000 2.572 159 M HA 0.673 5.152 4.480 -0.002 0.000 0.299 159 M C -0.981 175.465 176.300 0.242 0.000 1.205 159 M CA -0.795 54.606 55.300 0.169 0.000 0.876 159 M CB 2.442 35.114 32.600 0.121 0.000 1.728 159 M HN 0.342 nan 8.290 nan 0.000 0.458 160 F N -0.786 119.216 119.950 0.087 0.000 2.619 160 F HA 0.799 5.325 4.527 -0.001 0.000 0.308 160 F C -1.630 174.213 175.800 0.071 0.000 1.097 160 F CA -1.257 56.788 58.000 0.075 0.000 0.953 160 F CB 0.742 39.789 39.000 0.077 0.000 1.287 160 F HN 0.516 nan 8.300 nan 0.000 0.446 161 c N 2.584 121.312 118.600 0.214 0.000 2.366 161 c HA 0.990 5.559 4.570 -0.002 0.000 0.345 161 c C 0.218 174.461 174.090 0.256 0.000 1.209 161 c CA 0.041 56.427 56.329 0.096 0.000 2.050 161 c CB 0.493 43.017 42.510 0.022 0.000 2.359 161 c HN 1.138 nan 8.230 nan 0.000 0.527 162 A N 1.756 124.705 122.820 0.215 0.000 2.574 162 A HA 0.967 5.286 4.320 -0.002 0.000 0.297 162 A C -0.188 177.428 177.584 0.052 0.000 1.062 162 A CA 0.391 52.510 52.037 0.136 0.000 0.686 162 A CB 1.203 20.271 19.000 0.113 0.000 1.285 162 A HN 2.199 nan 8.150 nan 0.000 0.403 163 G N -0.327 108.376 108.800 -0.161 0.000 2.236 163 G HA2 0.358 4.317 3.960 -0.002 0.000 0.231 163 G HA3 0.358 4.317 3.960 -0.002 0.000 0.231 163 G C -1.689 172.844 174.900 -0.612 0.000 1.334 163 G CA -0.314 44.622 45.100 -0.274 0.000 1.137 163 G HN 1.337 nan 8.290 nan 0.000 0.482 164 Y N 0.508 120.830 120.300 0.037 0.000 2.346 164 Y HA 0.574 5.123 4.550 -0.001 0.000 0.332 164 Y C 1.395 177.299 175.900 0.006 0.000 0.985 164 Y CA -0.845 57.268 58.100 0.021 0.000 1.112 164 Y CB 1.825 40.299 38.460 0.024 0.000 1.170 164 Y HN 0.419 nan 8.280 nan 0.000 0.447 165 L N 1.450 122.727 121.223 0.090 0.000 2.275 165 L HA -0.117 4.222 4.340 -0.002 0.000 0.215 165 L C 1.480 178.381 176.870 0.052 0.000 1.119 165 L CA 1.361 56.221 54.840 0.034 0.000 0.790 165 L CB -0.061 41.995 42.059 -0.004 0.000 0.919 165 L HN 0.752 nan 8.230 nan 0.000 0.443 166 E N 0.117 120.371 120.200 0.090 0.000 2.358 166 E HA 0.097 4.446 4.350 -0.002 0.000 0.195 166 E C 1.049 177.684 176.600 0.058 0.000 1.010 166 E CA 0.419 56.856 56.400 0.062 0.000 0.856 166 E CB 0.110 29.845 29.700 0.058 0.000 0.795 166 E HN 0.494 nan 8.360 nan 0.000 0.504 167 G N -0.781 108.073 108.800 0.089 0.000 2.712 167 G HA2 -0.034 3.925 3.960 -0.002 0.000 0.683 167 G HA3 -0.034 3.925 3.960 -0.002 0.000 0.683 167 G C 0.584 175.519 174.900 0.058 0.000 1.320 167 G CA -0.502 44.644 45.100 0.077 0.000 0.847 167 G HN 0.517 nan 8.290 nan 0.000 0.553 168 G N -1.233 107.597 108.800 0.050 0.000 2.279 168 G HA2 -0.135 3.824 3.960 -0.002 0.000 0.223 168 G HA3 -0.135 3.824 3.960 -0.002 0.000 0.223 168 G C 0.267 175.183 174.900 0.027 0.000 1.015 168 G CA 1.313 46.425 45.100 0.020 0.000 0.621 168 G HN 1.362 nan 8.290 nan 0.000 0.506 169 K N 0.656 121.099 120.400 0.073 0.000 2.507 169 K HA 0.619 4.938 4.320 -0.002 0.000 0.252 169 K C -1.552 175.172 176.600 0.207 0.000 0.943 169 K CA -0.634 55.725 56.287 0.121 0.000 0.808 169 K CB 2.359 34.908 32.500 0.081 0.000 1.142 169 K HN 0.217 nan 8.250 nan 0.000 0.426 170 D N 0.462 120.953 120.400 0.151 0.000 2.807 170 D HA 0.099 4.738 4.640 -0.002 0.000 0.279 170 D C -0.980 175.387 176.300 0.113 0.000 1.247 170 D CA -0.336 53.751 54.000 0.145 0.000 0.749 170 D CB 1.278 42.146 40.800 0.113 0.000 1.264 170 D HN 0.387 nan 8.370 nan 0.000 0.421 171 S N -0.181 115.591 115.700 0.121 0.000 2.681 171 S HA 0.776 5.246 4.470 -0.002 0.000 0.270 171 S C 0.090 174.726 174.600 0.061 0.000 1.209 171 S CA -0.456 57.802 58.200 0.097 0.000 0.988 171 S CB 1.418 64.705 63.200 0.145 0.000 1.006 171 S HN 0.774 nan 8.310 nan 0.000 0.558 172 c N -0.536 118.103 118.600 0.065 0.000 3.316 172 c HA 0.519 5.088 4.570 -0.002 0.000 0.360 172 c C -1.403 172.744 174.090 0.094 0.000 1.560 172 c CA -0.559 55.812 56.329 0.070 0.000 1.229 172 c CB 0.771 43.323 42.510 0.070 0.000 1.823 172 c HN 1.020 nan 8.230 nan 0.000 0.440 173 Q N 0.805 120.667 119.800 0.103 0.000 2.286 173 Q HA 0.423 4.762 4.340 -0.002 0.000 0.290 173 Q C 0.975 177.070 176.000 0.159 0.000 1.049 173 Q CA 1.918 57.800 55.803 0.132 0.000 0.923 173 Q CB 0.200 29.009 28.738 0.118 0.000 1.183 173 Q HN 1.471 nan 8.270 nan 0.000 0.383 174 G N 2.266 111.181 108.800 0.192 0.000 2.284 174 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.216 174 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.216 174 G C 0.544 175.626 174.900 0.304 0.000 1.009 174 G CA 0.133 45.392 45.100 0.265 0.000 0.625 174 G HN 0.623 nan 8.290 nan 0.000 0.501 175 D N 1.205 121.725 120.400 0.199 0.000 2.305 175 D HA 0.186 4.825 4.640 -0.002 0.000 0.206 175 D C 1.391 177.775 176.300 0.139 0.000 0.974 175 D CA 0.801 54.897 54.000 0.159 0.000 0.871 175 D CB -0.005 40.858 40.800 0.106 0.000 0.947 175 D HN 0.361 nan 8.370 nan 0.000 0.516 176 S N -0.299 115.489 115.700 0.146 0.000 2.642 176 S HA 0.208 4.677 4.470 -0.002 0.000 0.308 176 S C 1.582 176.206 174.600 0.039 0.000 1.255 176 S CA 0.955 59.245 58.200 0.150 0.000 1.057 176 S CB 0.595 63.963 63.200 0.281 0.000 0.785 176 S HN 0.508 nan 8.310 nan 0.000 0.500 177 G N 2.332 111.154 108.800 0.038 0.000 2.253 177 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.251 177 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.251 177 G C 0.475 175.408 174.900 0.055 0.000 0.998 177 G CA 0.089 45.184 45.100 -0.008 0.000 0.621 177 G HN 1.156 nan 8.290 nan 0.000 0.524 178 G N 0.904 109.758 108.800 0.089 0.000 2.651 178 G HA2 0.561 4.520 3.960 -0.002 0.000 0.260 178 G HA3 0.561 4.520 3.960 -0.002 0.000 0.260 178 G C -1.791 173.188 174.900 0.131 0.000 1.216 178 G CA -0.071 45.093 45.100 0.106 0.000 0.913 178 G HN 0.413 nan 8.290 nan 0.000 0.535 179 P HA 0.379 nan 4.420 nan 0.000 0.284 179 P C -0.990 176.366 177.300 0.093 0.000 1.258 179 P CA -0.465 62.721 63.100 0.144 0.000 0.824 179 P CB 2.066 33.910 31.700 0.241 0.000 1.038 180 V N 2.900 122.849 119.914 0.057 0.000 2.419 180 V HA 0.181 4.300 4.120 -0.002 0.000 0.287 180 V C 0.120 176.218 176.094 0.006 0.000 1.017 180 V CA -0.650 61.636 62.300 -0.023 0.000 0.844 180 V CB 1.868 33.617 31.823 -0.123 0.000 1.011 180 V HN 0.270 nan 8.190 nan 0.000 0.429 181 V N 4.029 123.941 119.914 -0.003 0.000 2.427 181 V HA 0.466 4.585 4.120 -0.002 0.000 0.286 181 V C -0.144 175.934 176.094 -0.027 0.000 1.034 181 V CA -0.321 61.963 62.300 -0.027 0.000 0.893 181 V CB 1.667 33.472 31.823 -0.030 0.000 0.982 181 V HN 0.951 nan 8.190 nan 0.000 0.452 182 c N 4.653 123.228 118.600 -0.042 0.000 2.364 182 c HA 0.474 5.043 4.570 -0.002 0.000 0.324 182 c C 0.613 174.679 174.090 -0.040 0.000 1.234 182 c CA -1.091 55.210 56.329 -0.047 0.000 1.417 182 c CB 0.418 42.880 42.510 -0.080 0.000 2.101 182 c HN 0.987 nan 8.230 nan 0.000 0.466 183 N N 1.872 120.556 118.700 -0.026 0.000 2.721 183 N HA -0.195 4.544 4.740 -0.002 0.000 0.249 183 N C 1.049 176.548 175.510 -0.020 0.000 1.072 183 N CA 1.924 54.961 53.050 -0.020 0.000 0.710 183 N CB -1.229 37.242 38.487 -0.027 0.000 0.993 183 N HN 1.595 nan 8.380 nan 0.000 0.547 184 G N -1.475 107.313 108.800 -0.019 0.000 2.199 184 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.254 184 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.254 184 G C -0.147 174.720 174.900 -0.055 0.000 0.982 184 G CA 0.733 45.819 45.100 -0.024 0.000 0.632 184 G HN 0.560 nan 8.290 nan 0.000 0.529 185 E N -0.809 119.358 120.200 -0.057 0.000 2.263 185 E HA 0.602 4.951 4.350 -0.002 0.000 0.264 185 E C -0.758 175.801 176.600 -0.067 0.000 0.923 185 E CA -1.247 55.114 56.400 -0.065 0.000 0.802 185 E CB 2.099 31.775 29.700 -0.039 0.000 1.228 185 E HN 0.112 nan 8.360 nan 0.000 0.417 186 L N 2.828 124.014 121.223 -0.061 0.000 2.433 186 L HA -0.001 4.339 4.340 -0.002 0.000 0.284 186 L C 0.789 177.680 176.870 0.036 0.000 1.120 186 L CA 0.670 55.496 54.840 -0.022 0.000 0.879 186 L CB 0.021 42.075 42.059 -0.008 0.000 1.232 186 L HN 0.466 nan 8.230 nan 0.000 0.454 187 Q N 3.220 123.045 119.800 0.041 0.000 2.373 187 Q HA 0.350 4.689 4.340 -0.002 0.000 0.210 187 Q C 0.595 176.750 176.000 0.258 0.000 0.913 187 Q CA 0.653 56.492 55.803 0.061 0.000 0.911 187 Q CB 1.013 29.703 28.738 -0.080 0.000 1.040 187 Q HN 0.761 nan 8.270 nan 0.000 0.521 188 G N -0.402 108.567 108.800 0.281 0.000 2.672 188 G HA2 0.540 4.499 3.960 -0.002 0.000 0.292 188 G HA3 0.540 4.499 3.960 -0.002 0.000 0.292 188 G C -1.541 173.492 174.900 0.222 0.000 1.375 188 G CA -0.343 44.981 45.100 0.372 0.000 0.890 188 G HN -0.074 nan 8.290 nan 0.000 0.476 189 V N 0.673 120.725 119.914 0.230 0.000 2.531 189 V HA 0.313 4.432 4.120 -0.002 0.000 0.301 189 V C 0.214 176.457 176.094 0.248 0.000 1.034 189 V CA -0.726 61.692 62.300 0.197 0.000 0.865 189 V CB 1.703 33.606 31.823 0.134 0.000 0.995 189 V HN 0.649 nan 8.190 nan 0.000 0.424 190 V N 4.139 124.217 119.914 0.273 0.000 2.475 190 V HA 0.049 4.168 4.120 -0.002 0.000 0.292 190 V C 1.129 177.265 176.094 0.070 0.000 1.003 190 V CA 1.378 63.783 62.300 0.175 0.000 1.120 190 V CB 0.678 32.604 31.823 0.172 0.000 0.937 190 V HN 1.080 nan 8.190 nan 0.000 0.476 191 S N 5.224 120.849 115.700 -0.125 0.000 3.200 191 S HA 0.368 4.837 4.470 -0.002 0.000 0.209 191 S C 0.056 174.691 174.600 0.057 0.000 0.869 191 S CA 0.115 58.358 58.200 0.073 0.000 0.820 191 S CB 0.508 63.752 63.200 0.073 0.000 0.834 191 S HN 0.884 nan 8.310 nan 0.000 0.622 192 W N -0.152 120.956 121.300 -0.320 0.000 2.874 192 W HA 0.631 5.290 4.660 -0.002 0.000 0.403 192 W C -0.505 175.823 176.519 -0.318 0.000 1.144 192 W CA -0.439 56.728 57.345 -0.297 0.000 1.175 192 W CB 0.328 29.609 29.460 -0.299 0.000 1.483 192 W HN 0.691 nan 8.180 nan 0.000 0.591 193 G N -0.529 108.351 108.800 0.133 0.000 2.340 193 G HA2 0.339 4.298 3.960 -0.002 0.000 0.298 193 G HA3 0.339 4.298 3.960 -0.002 0.000 0.298 193 G C -2.620 172.503 174.900 0.372 0.000 1.498 193 G CA -1.188 43.890 45.100 -0.037 0.000 0.847 193 G HN 0.596 nan 8.290 nan 0.000 0.594 194 Y N 1.527 121.969 120.300 0.237 0.000 2.404 194 Y HA 0.388 4.937 4.550 -0.001 0.000 0.344 194 Y C 1.447 177.434 175.900 0.144 0.000 0.995 194 Y CA 0.251 58.482 58.100 0.218 0.000 1.201 194 Y CB 1.157 39.805 38.460 0.314 0.000 1.151 194 Y HN 1.441 nan 8.280 nan 0.000 0.517 195 G N 2.161 111.106 108.800 0.242 0.000 2.575 195 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.267 195 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.267 195 G C -1.130 173.849 174.900 0.133 0.000 1.264 195 G CA -0.346 44.844 45.100 0.150 0.000 0.935 195 G HN 0.751 nan 8.290 nan 0.000 0.568 196 c N -0.695 117.967 118.600 0.103 0.000 2.608 196 c HA 0.815 5.384 4.570 -0.002 0.000 0.325 196 c C 1.130 175.268 174.090 0.080 0.000 1.147 196 c CA 0.856 57.236 56.329 0.085 0.000 1.359 196 c CB 0.603 43.157 42.510 0.072 0.000 1.912 196 c HN 2.702 nan 8.230 nan 0.000 0.466 197 A N 1.894 124.763 122.820 0.082 0.000 2.816 197 A HA -0.217 4.102 4.320 -0.002 0.000 0.270 197 A C 0.185 177.813 177.584 0.074 0.000 1.413 197 A CA 1.518 53.604 52.037 0.081 0.000 0.866 197 A CB -1.867 17.175 19.000 0.070 0.000 1.032 197 A HN 0.894 nan 8.150 nan 0.000 0.642 198 E N -0.050 120.198 120.200 0.080 0.000 2.354 198 E HA 0.375 4.724 4.350 -0.002 0.000 0.269 198 E C -2.422 174.213 176.600 0.058 0.000 1.036 198 E CA -1.995 54.448 56.400 0.073 0.000 0.876 198 E CB 0.329 30.086 29.700 0.096 0.000 1.009 198 E HN 0.309 nan 8.360 nan 0.000 0.416 199 P HA -0.014 nan 4.420 nan 0.000 0.268 199 P C 0.513 177.816 177.300 0.005 0.000 1.204 199 P CA 0.776 63.893 63.100 0.028 0.000 0.768 199 P CB 0.553 32.268 31.700 0.024 0.000 0.842 200 G N 2.532 111.317 108.800 -0.026 0.000 2.184 200 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.264 200 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.264 200 G C 0.194 174.983 174.900 -0.186 0.000 0.975 200 G CA -0.280 44.766 45.100 -0.090 0.000 0.642 200 G HN 0.603 nan 8.290 nan 0.000 0.536 201 N N 1.569 120.204 118.700 -0.107 0.000 2.904 201 N HA 0.309 5.048 4.740 -0.002 0.000 0.257 201 N C -2.597 172.909 175.510 -0.007 0.000 1.363 201 N CA -0.795 52.189 53.050 -0.110 0.000 0.856 201 N CB 2.040 40.607 38.487 0.133 0.000 1.166 201 N HN 0.334 nan 8.380 nan 0.000 0.499 202 P HA 0.095 nan 4.420 nan 0.000 0.273 202 P C 0.524 177.806 177.300 -0.030 0.000 1.250 202 P CA -0.070 63.017 63.100 -0.021 0.000 0.793 202 P CB 0.998 32.665 31.700 -0.056 0.000 1.011 203 G N -0.363 108.397 108.800 -0.067 0.000 2.432 203 G HA2 0.446 4.405 3.960 -0.002 0.000 0.257 203 G HA3 0.446 4.405 3.960 -0.002 0.000 0.257 203 G C -0.611 173.946 174.900 -0.570 0.000 1.238 203 G CA -0.408 44.502 45.100 -0.316 0.000 0.838 203 G HN 0.337 nan 8.290 nan 0.000 0.547 204 V N 1.987 121.262 119.914 -1.066 0.000 2.513 204 V HA 0.513 4.632 4.120 -0.002 0.000 0.299 204 V C -0.932 174.422 176.094 -1.234 0.000 1.035 204 V CA -0.664 60.955 62.300 -1.136 0.000 0.889 204 V CB 0.972 31.672 31.823 -1.872 0.000 0.988 204 V HN 0.652 nan 8.190 nan 0.000 0.440 205 Y N 1.356 121.213 120.300 -0.737 0.000 2.536 205 Y HA 0.739 5.288 4.550 -0.001 0.000 0.347 205 Y C 0.448 176.078 175.900 -0.451 0.000 1.000 205 Y CA -0.941 56.775 58.100 -0.640 0.000 1.051 205 Y CB 1.814 39.708 38.460 -0.943 0.000 1.259 205 Y HN 0.727 nan 8.280 nan 0.000 0.468 206 A N 2.143 124.970 122.820 0.012 0.000 2.450 206 A HA 0.256 4.575 4.320 -0.002 0.000 0.255 206 A C 0.043 177.828 177.584 0.335 0.000 1.096 206 A CA -0.612 51.525 52.037 0.167 0.000 0.778 206 A CB 0.081 19.162 19.000 0.134 0.000 1.031 206 A HN 0.711 nan 8.150 nan 0.000 0.494 207 K N 3.695 124.384 120.400 0.481 0.000 2.171 207 K HA 0.287 4.606 4.320 -0.002 0.000 0.274 207 K C 0.630 177.525 176.600 0.491 0.000 1.110 207 K CA -0.343 56.274 56.287 0.551 0.000 0.952 207 K CB 0.081 32.824 32.500 0.404 0.000 1.309 207 K HN 0.503 nan 8.250 nan 0.000 0.414 208 V N 3.214 123.399 119.914 0.452 0.000 2.392 208 V HA -0.360 3.759 4.120 -0.002 0.000 0.249 208 V C 2.328 178.597 176.094 0.291 0.000 1.059 208 V CA 1.995 64.545 62.300 0.417 0.000 1.051 208 V CB -0.994 30.990 31.823 0.269 0.000 0.658 208 V HN 1.006 nan 8.190 nan 0.000 0.455 209 c N 0.592 119.284 118.600 0.153 0.000 2.413 209 c HA -0.037 4.532 4.570 -0.002 0.000 0.292 209 c C 2.114 176.207 174.090 0.004 0.000 1.435 209 c CA 0.648 57.011 56.329 0.058 0.000 1.791 209 c CB -1.926 40.583 42.510 -0.002 0.000 1.784 209 c HN 0.735 nan 8.230 nan 0.000 0.548 210 I N -5.076 115.447 120.570 -0.078 0.000 4.018 210 I HA 0.452 4.621 4.170 -0.002 0.000 0.337 210 I C 0.867 176.778 176.117 -0.342 0.000 1.327 210 I CA -0.070 61.084 61.300 -0.244 0.000 1.100 210 I CB -0.385 37.390 38.000 -0.374 0.000 1.025 210 I HN 0.049 nan 8.210 nan 0.000 0.396 211 F N 1.152 121.184 119.950 0.136 0.000 2.661 211 F HA 0.331 4.857 4.527 -0.001 0.000 0.306 211 F C 1.567 177.506 175.800 0.233 0.000 1.094 211 F CA -0.424 57.713 58.000 0.228 0.000 1.254 211 F CB -0.515 38.646 39.000 0.268 0.000 1.040 211 F HN 0.011 nan 8.300 nan 0.000 0.562 212 N N 1.034 119.884 118.700 0.251 0.000 2.037 212 N HA -0.219 4.520 4.740 -0.002 0.000 0.196 212 N C 1.427 177.015 175.510 0.131 0.000 1.034 212 N CA 2.095 55.239 53.050 0.157 0.000 0.861 212 N CB -0.284 38.252 38.487 0.082 0.000 1.039 212 N HN 0.144 nan 8.380 nan 0.000 0.427 213 D N -0.629 119.852 120.400 0.136 0.000 2.104 213 D HA -0.177 4.462 4.640 -0.002 0.000 0.194 213 D C 1.724 178.102 176.300 0.129 0.000 0.994 213 D CA 0.765 54.827 54.000 0.104 0.000 0.830 213 D CB -0.519 40.343 40.800 0.104 0.000 0.959 213 D HN 0.412 nan 8.370 nan 0.000 0.452 214 W N 1.835 123.188 121.300 0.089 0.000 2.358 214 W HA -0.111 4.548 4.660 -0.002 0.000 0.303 214 W C 2.119 178.640 176.519 0.005 0.000 1.208 214 W CA 1.046 58.434 57.345 0.072 0.000 1.274 214 W CB -0.494 29.082 29.460 0.193 0.000 1.138 214 W HN -0.101 nan 8.180 nan 0.000 0.515 215 L N 0.123 121.332 121.223 -0.023 0.000 1.994 215 L HA -0.257 4.082 4.340 -0.002 0.000 0.208 215 L C 2.856 179.475 176.870 -0.418 0.000 1.071 215 L CA 2.329 56.983 54.840 -0.309 0.000 0.745 215 L CB -1.620 40.434 42.059 -0.008 0.000 0.892 215 L HN 0.125 nan 8.230 nan 0.000 0.431 216 T N -4.232 110.183 114.554 -0.231 0.000 2.777 216 T HA -0.199 4.150 4.350 -0.002 0.000 0.266 216 T C 2.082 176.617 174.700 -0.275 0.000 1.040 216 T CA 1.441 63.403 62.100 -0.230 0.000 1.141 216 T CB -0.454 68.345 68.868 -0.116 0.000 0.868 216 T HN 0.217 nan 8.240 nan 0.000 0.444 217 S N 0.973 116.526 115.700 -0.246 0.000 2.356 217 S HA -0.139 4.330 4.470 -0.002 0.000 0.223 217 S C 2.242 176.642 174.600 -0.333 0.000 1.032 217 S CA 1.931 59.998 58.200 -0.223 0.000 1.005 217 S CB -1.210 61.904 63.200 -0.142 0.000 0.867 217 S HN 0.691 nan 8.310 nan 0.000 0.449 218 T N 2.325 116.543 114.554 -0.560 0.000 2.788 218 T HA 0.014 4.363 4.350 -0.002 0.000 0.268 218 T C 1.761 176.044 174.700 -0.695 0.000 1.044 218 T CA 1.456 63.160 62.100 -0.659 0.000 1.139 218 T CB -0.282 67.917 68.868 -1.115 0.000 0.867 218 T HN 0.422 nan 8.240 nan 0.000 0.454 219 M N 0.725 119.791 119.600 -0.889 0.000 2.460 219 M HA 0.067 4.546 4.480 -0.002 0.000 0.263 219 M C 2.549 178.597 176.300 -0.420 0.000 1.071 219 M CA 0.797 55.399 55.300 -1.163 0.000 1.096 219 M CB -0.302 31.575 32.600 -1.206 0.000 1.408 219 M HN 0.268 nan 8.290 nan 0.000 0.463 220 A N 0.165 122.821 122.820 -0.273 0.000 2.072 220 A HA 0.007 4.326 4.320 -0.002 0.000 0.216 220 A C 1.516 179.078 177.584 -0.037 0.000 1.156 220 A CA 0.996 52.971 52.037 -0.103 0.000 0.701 220 A CB -0.649 18.291 19.000 -0.100 0.000 0.816 220 A HN 0.502 nan 8.150 nan 0.000 0.458 221 T N 0.000 114.515 114.554 -0.066 0.000 3.816 221 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 221 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 221 T CB 0.000 68.849 68.868 -0.031 0.000 0.612 221 T HN 0.000 nan 8.240 nan 0.000 0.658