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 2x00_1_E DATA FIRST_RESID -3 DATA SEQUENCE DDKLHSQANL MRLKSDLFNR SPMYPGPTKD DPLTVTLGFT LQDIVKADSS DATA SEQUENCE TNEVDLVYYE QQRWKLNSLM WDPNEYGNIT DFRTSAADIW TPDITAYSST DATA SEQUENCE RPVQVLSPQI AVVTHDGSVM FIPAQRLSFM cDPTGVDSEE GATcAVKFGS DATA SEQUENCE WVYSGFEIDL KTDTDQVDLS SYYASSKYEI LSATQTRQVQ HYSCCPEPYI DATA SEQUENCE DVNLVVKFRE RR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -3 D HA 0.000 nan 4.640 nan 0.000 0.175 -3 D C 0.000 176.125 176.300 -0.291 0.000 2.045 -3 D CA 0.000 53.891 54.000 -0.182 0.000 0.868 -3 D CB 0.000 40.680 40.800 -0.201 0.000 0.688 -2 D N 0.825 121.141 120.400 -0.140 0.000 2.269 -2 D HA -0.069 4.566 4.640 -0.009 0.000 0.208 -2 D C 1.481 177.745 176.300 -0.061 0.000 0.963 -2 D CA 0.548 54.505 54.000 -0.071 0.000 0.864 -2 D CB 0.641 41.448 40.800 0.011 0.000 0.936 -2 D HN 0.225 nan 8.370 nan 0.000 0.505 -1 K N 0.192 120.548 120.400 -0.074 0.000 2.097 -1 K HA -0.168 4.147 4.320 -0.009 0.000 0.206 -1 K C 2.167 178.736 176.600 -0.052 0.000 1.049 -1 K CA 0.519 56.779 56.287 -0.046 0.000 0.933 -1 K CB -0.067 32.408 32.500 -0.041 0.000 0.717 -1 K HN 0.127 nan 8.250 nan 0.000 0.442 0 L N 0.734 121.889 121.223 -0.114 0.000 2.056 0 L HA -0.156 4.179 4.340 -0.009 0.000 0.207 0 L C 1.925 178.797 176.870 0.002 0.000 1.078 0 L CA 1.831 56.616 54.840 -0.092 0.000 0.749 0 L CB -0.384 41.578 42.059 -0.162 0.000 0.901 0 L HN 0.238 nan 8.230 nan 0.000 0.433 1 H N -2.503 116.563 119.070 -0.007 0.000 2.462 1 H HA -0.075 4.476 4.556 -0.009 0.000 0.292 1 H C 2.392 177.716 175.328 -0.006 0.000 1.049 1 H CA 0.773 56.816 56.048 -0.009 0.000 1.334 1 H CB 0.118 29.875 29.762 -0.008 0.000 1.404 1 H HN 0.387 nan 8.280 nan 0.000 0.544 2 S N 0.678 116.438 115.700 0.100 0.000 2.368 2 S HA -0.228 4.237 4.470 -0.009 0.000 0.225 2 S C 2.019 176.638 174.600 0.032 0.000 1.030 2 S CA 1.402 59.636 58.200 0.057 0.000 0.999 2 S CB -0.020 63.201 63.200 0.035 0.000 0.844 2 S HN 0.456 nan 8.310 nan 0.000 0.459 3 Q N 0.199 120.013 119.800 0.023 0.000 2.046 3 Q HA 0.028 4.363 4.340 -0.009 0.000 0.200 3 Q C 2.584 178.582 176.000 -0.005 0.000 0.975 3 Q CA 1.440 57.245 55.803 0.003 0.000 0.836 3 Q CB -0.416 28.324 28.738 0.002 0.000 0.896 3 Q HN 0.696 nan 8.270 nan 0.000 0.428 4 A N 1.272 124.105 122.820 0.022 0.000 1.972 4 A HA -0.207 4.108 4.320 -0.009 0.000 0.219 4 A C 1.741 179.324 177.584 -0.002 0.000 1.169 4 A CA 1.406 53.450 52.037 0.012 0.000 0.635 4 A CB -0.448 18.577 19.000 0.040 0.000 0.810 4 A HN 0.282 nan 8.150 nan 0.000 0.446 5 N N -0.198 118.512 118.700 0.017 0.000 2.084 5 N HA -0.137 4.598 4.740 -0.009 0.000 0.190 5 N C 1.614 177.108 175.510 -0.027 0.000 1.030 5 N CA 1.541 54.611 53.050 0.033 0.000 0.849 5 N CB -0.526 37.997 38.487 0.059 0.000 1.012 5 N HN 0.418 nan 8.380 nan 0.000 0.423 6 L N 1.053 122.222 121.223 -0.088 0.000 2.056 6 L HA 0.031 4.366 4.340 -0.009 0.000 0.207 6 L C 2.137 178.840 176.870 -0.279 0.000 1.078 6 L CA 1.337 56.044 54.840 -0.223 0.000 0.749 6 L CB -0.605 41.358 42.059 -0.160 0.000 0.901 6 L HN 0.116 nan 8.230 nan 0.000 0.433 7 M N -1.007 118.496 119.600 -0.161 0.000 2.108 7 M HA -0.254 4.221 4.480 -0.009 0.000 0.261 7 M C 2.474 178.678 176.300 -0.159 0.000 1.066 7 M CA 2.034 57.248 55.300 -0.143 0.000 1.107 7 M CB -0.412 32.145 32.600 -0.072 0.000 1.356 7 M HN 0.209 nan 8.290 nan 0.000 0.406 8 R N 0.454 120.888 120.500 -0.110 0.000 2.075 8 R HA -0.152 4.182 4.340 -0.009 0.000 0.232 8 R C 2.134 178.355 176.300 -0.131 0.000 1.126 8 R CA 1.210 57.275 56.100 -0.059 0.000 0.963 8 R CB -0.304 30.013 30.300 0.029 0.000 0.858 8 R HN 0.263 nan 8.270 nan 0.000 0.435 9 L N 1.523 122.558 121.223 -0.314 0.000 1.989 9 L HA -0.182 4.153 4.340 -0.009 0.000 0.211 9 L C 1.774 178.125 176.870 -0.866 0.000 1.071 9 L CA 1.949 56.272 54.840 -0.862 0.000 0.749 9 L CB -0.302 40.989 42.059 -1.281 0.000 0.890 9 L HN 0.064 nan 8.230 nan 0.000 0.431 10 K N -1.167 118.727 120.400 -0.844 0.000 2.097 10 K HA -0.132 4.183 4.320 -0.009 0.000 0.206 10 K C 2.328 178.583 176.600 -0.575 0.000 1.049 10 K CA 1.317 57.045 56.287 -0.931 0.000 0.933 10 K CB -0.289 31.815 32.500 -0.660 0.000 0.717 10 K HN 0.353 nan 8.250 nan 0.000 0.442 11 S N 1.266 116.778 115.700 -0.313 0.000 2.343 11 S HA -0.171 4.294 4.470 -0.009 0.000 0.219 11 S C 1.394 175.915 174.600 -0.133 0.000 1.033 11 S CA 1.614 59.730 58.200 -0.140 0.000 1.014 11 S CB -0.319 62.831 63.200 -0.083 0.000 0.915 11 S HN 0.205 nan 8.310 nan 0.000 0.435 12 D N 1.069 121.379 120.400 -0.150 0.000 2.172 12 D HA -0.119 4.516 4.640 -0.009 0.000 0.196 12 D C 1.820 178.051 176.300 -0.115 0.000 0.999 12 D CA 1.081 55.027 54.000 -0.090 0.000 0.856 12 D CB -0.307 40.477 40.800 -0.027 0.000 0.934 12 D HN 0.384 nan 8.370 nan 0.000 0.453 13 L N -1.333 119.723 121.223 -0.280 0.000 2.168 13 L HA 0.044 4.379 4.340 -0.009 0.000 0.203 13 L C 2.231 179.082 176.870 -0.032 0.000 1.078 13 L CA 0.517 55.214 54.840 -0.238 0.000 0.780 13 L CB -0.239 41.539 42.059 -0.469 0.000 0.939 13 L HN 0.001 nan 8.230 nan 0.000 0.451 14 F N -0.616 119.325 119.950 -0.015 0.000 2.387 14 F HA 0.013 4.537 4.527 -0.005 0.000 0.294 14 F C 1.720 177.531 175.800 0.019 0.000 1.093 14 F CA -0.390 57.621 58.000 0.018 0.000 1.420 14 F CB 0.053 39.055 39.000 0.003 0.000 1.086 14 F HN 0.149 nan 8.300 nan 0.000 0.531 15 N N 0.339 119.136 118.700 0.162 0.000 2.178 15 N HA 0.166 4.900 4.740 -0.009 0.000 0.255 15 N C 1.100 176.654 175.510 0.073 0.000 1.245 15 N CA -0.220 52.889 53.050 0.098 0.000 0.893 15 N CB -0.678 37.846 38.487 0.062 0.000 1.211 15 N HN -0.291 nan 8.380 nan 0.000 0.383 16 R N 0.022 120.550 120.500 0.045 0.000 2.667 16 R HA -0.197 4.138 4.340 -0.009 0.000 0.139 16 R C 0.163 176.494 176.300 0.051 0.000 0.581 16 R CA 2.113 58.237 56.100 0.039 0.000 0.270 16 R CB -1.766 28.550 30.300 0.028 0.000 0.607 16 R HN 0.357 nan 8.270 nan 0.000 0.249 17 S N 1.038 116.776 115.700 0.064 0.000 2.601 17 S HA 0.355 4.820 4.470 -0.009 0.000 0.271 17 S C -2.251 172.401 174.600 0.087 0.000 1.305 17 S CA -1.095 57.150 58.200 0.075 0.000 1.022 17 S CB 1.149 64.401 63.200 0.086 0.000 0.940 17 S HN 0.057 nan 8.310 nan 0.000 0.525 18 P HA -0.009 nan 4.420 nan 0.000 0.263 18 P C -0.212 177.157 177.300 0.115 0.000 1.175 18 P CA 0.218 63.368 63.100 0.083 0.000 0.761 18 P CB 0.294 32.038 31.700 0.073 0.000 0.794 19 M N 3.619 123.284 119.600 0.110 0.000 2.238 19 M HA 0.090 4.565 4.480 -0.009 0.000 0.347 19 M C -0.483 175.913 176.300 0.159 0.000 1.173 19 M CA -0.344 55.040 55.300 0.140 0.000 1.147 19 M CB 0.185 32.846 32.600 0.102 0.000 1.547 19 M HN 0.302 nan 8.290 nan 0.000 0.455 20 Y N 7.644 127.992 120.300 0.080 0.000 2.452 20 Y HA 0.351 4.895 4.550 -0.010 0.000 0.348 20 Y C -1.819 174.088 175.900 0.011 0.000 0.985 20 Y CA -1.979 56.141 58.100 0.033 0.000 1.214 20 Y CB 0.519 39.011 38.460 0.053 0.000 1.136 20 Y HN 0.466 nan 8.280 nan 0.000 0.523 21 P HA 0.314 nan 4.420 nan 0.000 0.259 21 P C 0.106 177.020 177.300 -0.643 0.000 1.530 21 P CA 0.587 63.447 63.100 -0.399 0.000 1.022 21 P CB 0.101 31.670 31.700 -0.218 0.000 1.514 22 G N 1.724 109.612 108.800 -1.520 0.000 2.756 22 G HA2 -0.109 3.846 3.960 -0.009 0.000 0.678 22 G HA3 -0.109 3.846 3.960 -0.009 0.000 0.678 22 G C -3.130 171.086 174.900 -1.140 0.000 1.349 22 G CA -0.869 43.235 45.100 -1.661 0.000 0.847 22 G HN 0.160 nan 8.290 nan 0.000 0.548 23 P HA 0.482 nan 4.420 nan 0.000 0.277 23 P C 0.190 177.346 177.300 -0.240 0.000 1.240 23 P CA 0.462 63.282 63.100 -0.467 0.000 0.798 23 P CB 1.319 32.701 31.700 -0.529 0.000 0.979 24 T N -2.143 112.339 114.554 -0.119 0.000 2.838 24 T HA 0.388 4.733 4.350 -0.009 0.000 0.292 24 T C 1.030 175.728 174.700 -0.003 0.000 1.113 24 T CA -0.846 61.240 62.100 -0.024 0.000 1.008 24 T CB 1.531 70.381 68.868 -0.029 0.000 1.259 24 T HN 0.113 nan 8.240 nan 0.000 0.520 25 K N 0.249 120.663 120.400 0.024 0.000 2.103 25 K HA -0.111 4.204 4.320 -0.009 0.000 0.207 25 K C 1.631 178.200 176.600 -0.052 0.000 1.048 25 K CA 1.804 58.090 56.287 -0.002 0.000 0.930 25 K CB -0.151 32.346 32.500 -0.003 0.000 0.716 25 K HN 0.545 nan 8.250 nan 0.000 0.444 26 D N 0.394 120.771 120.400 -0.038 0.000 2.178 26 D HA -0.131 4.504 4.640 -0.009 0.000 0.201 26 D C 0.147 176.426 176.300 -0.035 0.000 0.980 26 D CA 1.146 55.122 54.000 -0.040 0.000 0.842 26 D CB 0.046 40.829 40.800 -0.027 0.000 0.948 26 D HN 0.158 nan 8.370 nan 0.000 0.472 27 D N 0.109 120.491 120.400 -0.031 0.000 2.468 27 D HA 0.161 4.796 4.640 -0.009 0.000 0.272 27 D C -2.644 173.637 176.300 -0.032 0.000 1.221 27 D CA -1.953 52.034 54.000 -0.022 0.000 0.860 27 D CB 1.247 42.046 40.800 -0.002 0.000 1.190 27 D HN -0.140 nan 8.370 nan 0.000 0.509 28 P HA 0.172 nan 4.420 nan 0.000 0.269 28 P C -0.720 176.563 177.300 -0.029 0.000 1.215 28 P CA -0.635 62.451 63.100 -0.023 0.000 0.780 28 P CB 1.137 32.843 31.700 0.011 0.000 0.898 29 L N 2.272 123.466 121.223 -0.049 0.000 2.356 29 L HA 0.398 4.733 4.340 -0.009 0.000 0.277 29 L C -0.324 176.557 176.870 0.019 0.000 0.996 29 L CA -0.107 54.717 54.840 -0.027 0.000 0.822 29 L CB 1.549 43.551 42.059 -0.095 0.000 1.256 29 L HN 0.220 nan 8.230 nan 0.000 0.413 30 T N 4.402 118.988 114.554 0.053 0.000 2.814 30 T HA 0.434 4.779 4.350 -0.009 0.000 0.297 30 T C -0.315 174.466 174.700 0.134 0.000 0.956 30 T CA -0.104 62.041 62.100 0.076 0.000 1.123 30 T CB 0.587 69.492 68.868 0.063 0.000 0.902 30 T HN 0.376 nan 8.240 nan 0.000 0.528 31 V N 4.565 124.558 119.914 0.130 0.000 2.409 31 V HA 0.344 4.459 4.120 -0.009 0.000 0.291 31 V C 0.400 176.575 176.094 0.134 0.000 1.020 31 V CA -0.825 61.586 62.300 0.185 0.000 0.848 31 V CB 1.923 33.833 31.823 0.144 0.000 0.990 31 V HN 0.933 nan 8.190 nan 0.000 0.430 32 T N 6.481 121.121 114.554 0.143 0.000 2.806 32 T HA 0.643 4.987 4.350 -0.009 0.000 0.290 32 T C -0.581 174.140 174.700 0.035 0.000 0.966 32 T CA -0.181 61.962 62.100 0.072 0.000 1.060 32 T CB 1.261 70.159 68.868 0.051 0.000 0.927 32 T HN 0.372 nan 8.240 nan 0.000 0.485 33 L N 2.538 123.742 121.223 -0.032 0.000 2.381 33 L HA 0.880 5.214 4.340 -0.009 0.000 0.268 33 L C -0.245 176.490 176.870 -0.224 0.000 0.997 33 L CA -0.011 54.735 54.840 -0.157 0.000 0.818 33 L CB 1.838 43.804 42.059 -0.154 0.000 1.310 33 L HN 0.809 nan 8.230 nan 0.000 0.416 34 G N 2.641 111.194 108.800 -0.412 0.000 2.720 34 G HA2 0.575 4.530 3.960 -0.009 0.000 0.295 34 G HA3 0.575 4.530 3.960 -0.009 0.000 0.295 34 G C -2.043 172.515 174.900 -0.570 0.000 1.437 34 G CA -0.445 44.452 45.100 -0.339 0.000 0.886 34 G HN 0.314 nan 8.290 nan 0.000 0.509 35 F N 0.340 120.215 119.950 -0.124 0.000 2.508 35 F HA 0.612 5.132 4.527 -0.012 0.000 0.325 35 F C 0.521 176.287 175.800 -0.056 0.000 1.090 35 F CA -0.631 57.287 58.000 -0.136 0.000 0.945 35 F CB 3.015 41.844 39.000 -0.286 0.000 1.156 35 F HN 0.238 nan 8.300 nan 0.000 0.463 36 T N 4.460 119.114 114.554 0.166 0.000 2.893 36 T HA 0.318 4.663 4.350 -0.009 0.000 0.324 36 T C -0.778 173.950 174.700 0.047 0.000 1.082 36 T CA -0.393 61.747 62.100 0.066 0.000 0.983 36 T CB 0.522 69.391 68.868 0.002 0.000 1.005 36 T HN 0.307 nan 8.240 nan 0.000 0.475 37 L N 3.958 125.235 121.223 0.089 0.000 2.315 37 L HA 0.322 4.657 4.340 -0.009 0.000 0.283 37 L C 1.273 178.247 176.870 0.174 0.000 1.089 37 L CA 0.467 55.399 54.840 0.153 0.000 0.833 37 L CB 0.852 42.998 42.059 0.146 0.000 1.170 37 L HN 0.669 nan 8.230 nan 0.000 0.442 38 Q N 1.974 121.798 119.800 0.040 0.000 2.324 38 Q HA 0.110 4.445 4.340 -0.009 0.000 0.207 38 Q C -0.532 175.307 176.000 -0.268 0.000 0.928 38 Q CA 0.483 56.214 55.803 -0.120 0.000 0.890 38 Q CB 0.646 29.230 28.738 -0.258 0.000 1.001 38 Q HN 0.771 nan 8.270 nan 0.000 0.517 39 D N -1.001 119.337 120.400 -0.104 0.000 2.836 39 D HA 0.274 4.909 4.640 -0.009 0.000 0.215 39 D C -1.569 174.815 176.300 0.140 0.000 1.255 39 D CA -0.410 53.498 54.000 -0.154 0.000 0.822 39 D CB 1.478 42.214 40.800 -0.107 0.000 1.656 39 D HN 0.086 nan 8.370 nan 0.000 0.511 40 I N 3.889 124.616 120.570 0.263 0.000 2.291 40 I HA 0.152 4.317 4.170 -0.009 0.000 0.290 40 I C 1.364 177.623 176.117 0.237 0.000 1.050 40 I CA -0.529 60.870 61.300 0.164 0.000 1.245 40 I CB 1.501 39.497 38.000 -0.006 0.000 1.405 40 I HN 0.273 nan 8.210 nan 0.000 0.478 41 V N 5.028 125.033 119.914 0.151 0.000 2.488 41 V HA -0.007 4.108 4.120 -0.009 0.000 0.246 41 V C 0.801 177.029 176.094 0.224 0.000 1.046 41 V CA 1.242 63.638 62.300 0.160 0.000 1.053 41 V CB -0.403 31.469 31.823 0.083 0.000 0.679 41 V HN 0.684 nan 8.190 nan 0.000 0.458 42 K N -0.371 120.132 120.400 0.172 0.000 2.543 42 K HA 0.644 4.959 4.320 -0.009 0.000 0.255 42 K C -1.721 174.903 176.600 0.040 0.000 0.934 42 K CA -0.258 56.127 56.287 0.164 0.000 0.810 42 K CB 2.155 34.709 32.500 0.090 0.000 1.315 42 K HN 0.127 nan 8.250 nan 0.000 0.433 43 A N 3.158 126.026 122.820 0.079 0.000 2.340 43 A HA 0.323 4.638 4.320 -0.009 0.000 0.297 43 A C -1.496 176.114 177.584 0.043 0.000 1.195 43 A CA -0.576 51.452 52.037 -0.015 0.000 0.769 43 A CB 1.050 19.998 19.000 -0.085 0.000 1.163 43 A HN 0.643 nan 8.150 nan 0.000 0.472 44 D N 2.613 123.011 120.400 -0.004 0.000 2.454 44 D HA 0.273 4.907 4.640 -0.009 0.000 0.225 44 D C 1.213 177.508 176.300 -0.008 0.000 1.081 44 D CA 0.290 54.293 54.000 0.005 0.000 0.864 44 D CB 1.225 42.022 40.800 -0.006 0.000 1.040 44 D HN 0.392 nan 8.370 nan 0.000 0.517 45 S N 1.444 117.149 115.700 0.008 0.000 2.522 45 S HA -0.120 4.345 4.470 -0.009 0.000 0.227 45 S C 1.754 176.352 174.600 -0.003 0.000 0.986 45 S CA 0.681 58.881 58.200 -0.000 0.000 0.929 45 S CB -0.171 63.034 63.200 0.009 0.000 0.769 45 S HN 0.364 nan 8.310 nan 0.000 0.529 46 S N 2.025 117.725 115.700 -0.000 0.000 2.406 46 S HA -0.071 4.394 4.470 -0.009 0.000 0.228 46 S C 1.771 176.366 174.600 -0.008 0.000 1.020 46 S CA 1.129 59.328 58.200 -0.002 0.000 0.965 46 S CB -0.986 62.215 63.200 0.002 0.000 0.798 46 S HN 0.763 nan 8.310 nan 0.000 0.488 47 T N -2.377 112.169 114.554 -0.014 0.000 3.040 47 T HA 0.292 4.637 4.350 -0.009 0.000 0.266 47 T C 0.076 174.755 174.700 -0.034 0.000 1.005 47 T CA -0.253 61.835 62.100 -0.020 0.000 0.906 47 T CB -0.425 68.431 68.868 -0.019 0.000 1.082 47 T HN 0.208 nan 8.240 nan 0.000 0.531 48 N N 2.203 120.878 118.700 -0.042 0.000 2.705 48 N HA -0.134 4.601 4.740 -0.009 0.000 0.255 48 N C -0.916 174.527 175.510 -0.113 0.000 1.008 48 N CA 0.858 53.869 53.050 -0.065 0.000 0.742 48 N CB -1.235 37.223 38.487 -0.049 0.000 0.906 48 N HN 0.758 nan 8.380 nan 0.000 0.541 49 E N -0.564 119.562 120.200 -0.124 0.000 2.210 49 E HA 0.616 4.960 4.350 -0.009 0.000 0.266 49 E C -0.626 175.840 176.600 -0.223 0.000 0.883 49 E CA -0.810 55.483 56.400 -0.179 0.000 0.761 49 E CB 2.268 31.910 29.700 -0.096 0.000 1.156 49 E HN -0.040 nan 8.360 nan 0.000 0.412 50 V N 2.706 122.376 119.914 -0.406 0.000 2.680 50 V HA 0.290 4.405 4.120 -0.009 0.000 0.309 50 V C -1.010 174.970 176.094 -0.190 0.000 1.052 50 V CA -0.897 61.190 62.300 -0.355 0.000 0.908 50 V CB 2.153 33.678 31.823 -0.497 0.000 1.001 50 V HN 0.635 nan 8.190 nan 0.000 0.431 51 D N 4.323 124.694 120.400 -0.048 0.000 2.303 51 D HA 0.641 5.276 4.640 -0.009 0.000 0.236 51 D C -0.599 175.767 176.300 0.109 0.000 1.068 51 D CA -0.010 54.029 54.000 0.066 0.000 0.830 51 D CB 1.712 42.541 40.800 0.047 0.000 1.109 51 D HN 0.278 nan 8.370 nan 0.000 0.496 52 L N 1.268 122.615 121.223 0.207 0.000 2.342 52 L HA 0.642 4.977 4.340 -0.009 0.000 0.271 52 L C -0.528 176.450 176.870 0.179 0.000 1.008 52 L CA -1.235 53.741 54.840 0.226 0.000 0.818 52 L CB 2.121 44.381 42.059 0.336 0.000 1.296 52 L HN -0.016 nan 8.230 nan 0.000 0.427 53 V N 2.310 122.301 119.914 0.128 0.000 2.448 53 V HA 0.532 4.647 4.120 -0.009 0.000 0.295 53 V C -1.035 175.103 176.094 0.074 0.000 1.025 53 V CA -0.572 61.729 62.300 0.001 0.000 0.859 53 V CB 1.285 33.087 31.823 -0.034 0.000 0.988 53 V HN 0.678 nan 8.190 nan 0.000 0.431 54 Y N 2.443 122.776 120.300 0.055 0.000 2.625 54 Y HA 0.735 5.282 4.550 -0.006 0.000 0.338 54 Y C -1.460 174.553 175.900 0.188 0.000 1.123 54 Y CA -1.960 56.163 58.100 0.038 0.000 1.046 54 Y CB 1.289 39.806 38.460 0.094 0.000 1.299 54 Y HN 0.489 nan 8.280 nan 0.000 0.464 55 Y N 0.805 121.237 120.300 0.221 0.000 2.330 55 Y HA 0.372 4.916 4.550 -0.010 0.000 0.336 55 Y C -0.065 175.919 175.900 0.139 0.000 1.036 55 Y CA -1.043 57.107 58.100 0.083 0.000 1.125 55 Y CB 1.925 40.388 38.460 0.006 0.000 1.194 55 Y HN 0.676 nan 8.280 nan 0.000 0.469 56 E N 4.192 124.489 120.200 0.161 0.000 2.101 56 E HA 0.089 4.433 4.350 -0.009 0.000 0.260 56 E C -0.998 175.456 176.600 -0.245 0.000 0.897 56 E CA -0.598 55.711 56.400 -0.152 0.000 0.744 56 E CB 0.855 30.517 29.700 -0.063 0.000 1.140 56 E HN 0.628 nan 8.360 nan 0.000 0.419 57 Q N 3.781 123.424 119.800 -0.262 0.000 2.293 57 Q HA 0.090 4.424 4.340 -0.009 0.000 0.263 57 Q C -0.903 175.015 176.000 -0.136 0.000 1.002 57 Q CA 0.072 55.776 55.803 -0.166 0.000 0.910 57 Q CB 0.776 29.449 28.738 -0.107 0.000 1.185 57 Q HN 0.554 nan 8.270 nan 0.000 0.401 58 Q N 3.380 123.179 119.800 -0.002 0.000 2.333 58 Q HA 0.510 4.845 4.340 -0.009 0.000 0.267 58 Q C -0.999 175.167 176.000 0.276 0.000 1.012 58 Q CA -0.758 55.165 55.803 0.199 0.000 0.824 58 Q CB 2.354 31.325 28.738 0.389 0.000 1.290 58 Q HN 0.375 nan 8.270 nan 0.000 0.449 59 R N 2.866 123.547 120.500 0.301 0.000 2.574 59 R HA 0.506 4.841 4.340 -0.009 0.000 0.288 59 R C -2.113 174.403 176.300 0.359 0.000 1.004 59 R CA -0.340 55.850 56.100 0.150 0.000 0.895 59 R CB 1.371 31.684 30.300 0.021 0.000 1.191 59 R HN 0.840 nan 8.270 nan 0.000 0.444 60 W N 2.540 123.866 121.300 0.043 0.000 3.025 60 W HA 0.590 5.244 4.660 -0.011 0.000 0.343 60 W C -1.712 174.804 176.519 -0.006 0.000 1.246 60 W CA -1.000 56.369 57.345 0.041 0.000 1.178 60 W CB 0.984 30.517 29.460 0.121 0.000 1.463 60 W HN 0.487 nan 8.180 nan 0.000 0.578 61 K N 1.870 122.347 120.400 0.129 0.000 2.507 61 K HA 0.690 5.005 4.320 -0.009 0.000 0.251 61 K C -1.986 174.602 176.600 -0.019 0.000 0.943 61 K CA -0.554 55.711 56.287 -0.037 0.000 0.794 61 K CB 1.530 34.001 32.500 -0.050 0.000 1.188 61 K HN 0.741 nan 8.250 nan 0.000 0.428 62 L N 3.924 125.097 121.223 -0.084 0.000 2.386 62 L HA 0.365 4.699 4.340 -0.009 0.000 0.271 62 L C 0.642 177.454 176.870 -0.097 0.000 0.993 62 L CA -1.099 53.659 54.840 -0.137 0.000 0.819 62 L CB 1.847 43.755 42.059 -0.252 0.000 1.294 62 L HN 0.703 nan 8.230 nan 0.000 0.414 63 N N 0.576 119.227 118.700 -0.082 0.000 2.104 63 N HA -0.165 4.570 4.740 -0.009 0.000 0.190 63 N C 1.654 177.165 175.510 0.002 0.000 1.024 63 N CA 1.787 54.818 53.050 -0.032 0.000 0.853 63 N CB -0.096 38.383 38.487 -0.014 0.000 1.008 63 N HN 0.713 nan 8.380 nan 0.000 0.424 64 S N -0.457 115.237 115.700 -0.009 0.000 2.603 64 S HA 0.085 4.550 4.470 -0.009 0.000 0.229 64 S C 1.376 176.031 174.600 0.091 0.000 0.972 64 S CA 0.330 58.560 58.200 0.051 0.000 0.935 64 S CB -0.228 63.019 63.200 0.077 0.000 0.769 64 S HN 0.245 nan 8.310 nan 0.000 0.536 65 L N 0.168 121.439 121.223 0.080 0.000 2.906 65 L HA 0.417 4.752 4.340 -0.009 0.000 0.255 65 L C 0.376 177.394 176.870 0.247 0.000 1.166 65 L CA -0.167 54.775 54.840 0.170 0.000 0.977 65 L CB 0.021 42.158 42.059 0.131 0.000 1.313 65 L HN 0.267 nan 8.230 nan 0.000 0.549 66 M N 0.439 120.126 119.600 0.145 0.000 2.242 66 M HA 0.262 4.736 4.480 -0.009 0.000 0.344 66 M C -0.666 175.814 176.300 0.301 0.000 1.140 66 M CA 0.135 55.490 55.300 0.091 0.000 1.160 66 M CB 0.785 33.389 32.600 0.006 0.000 1.491 66 M HN 0.146 nan 8.290 nan 0.000 0.459 67 W N 0.692 122.036 121.300 0.073 0.000 3.005 67 W HA 0.500 5.154 4.660 -0.009 0.000 0.343 67 W C -1.967 174.652 176.519 0.166 0.000 1.243 67 W CA -0.957 56.453 57.345 0.109 0.000 1.186 67 W CB 0.519 29.985 29.460 0.009 0.000 1.453 67 W HN 0.426 nan 8.180 nan 0.000 0.575 68 D N 2.063 122.701 120.400 0.397 0.000 2.359 68 D HA 0.357 4.992 4.640 -0.009 0.000 0.230 68 D C -1.536 174.994 176.300 0.382 0.000 1.118 68 D CA -2.479 51.653 54.000 0.219 0.000 0.844 68 D CB 2.061 42.959 40.800 0.163 0.000 1.059 68 D HN 0.044 nan 8.370 nan 0.000 0.493 69 P HA -0.128 nan 4.420 nan 0.000 0.216 69 P C 0.800 178.220 177.300 0.199 0.000 1.150 69 P CA 0.948 64.188 63.100 0.233 0.000 0.843 69 P CB 0.351 32.005 31.700 -0.076 0.000 0.787 70 N N -0.658 118.098 118.700 0.093 0.000 2.223 70 N HA -0.170 4.564 4.740 -0.009 0.000 0.185 70 N C 1.636 177.154 175.510 0.014 0.000 1.016 70 N CA 0.998 54.074 53.050 0.043 0.000 0.863 70 N CB -0.640 37.853 38.487 0.010 0.000 0.983 70 N HN 0.332 nan 8.380 nan 0.000 0.429 71 E N -0.963 119.245 120.200 0.014 0.000 2.274 71 E HA -0.102 4.242 4.350 -0.009 0.000 0.194 71 E C -0.216 176.116 176.600 -0.448 0.000 0.996 71 E CA 0.666 56.935 56.400 -0.218 0.000 0.840 71 E CB 0.140 29.682 29.700 -0.264 0.000 0.772 71 E HN 0.462 nan 8.360 nan 0.000 0.491 72 Y N -0.744 119.594 120.300 0.063 0.000 2.578 72 Y HA 0.343 4.888 4.550 -0.008 0.000 0.317 72 Y C 0.599 176.516 175.900 0.027 0.000 0.940 72 Y CA -0.133 57.972 58.100 0.009 0.000 1.174 72 Y CB 1.301 39.723 38.460 -0.064 0.000 1.198 72 Y HN 0.078 nan 8.280 nan 0.000 0.597 73 G N 1.414 110.274 108.800 0.100 0.000 2.323 73 G HA2 -0.377 3.578 3.960 -0.009 0.000 0.292 73 G HA3 -0.377 3.578 3.960 -0.009 0.000 0.292 73 G C 0.364 175.323 174.900 0.099 0.000 1.040 73 G CA 0.520 45.668 45.100 0.080 0.000 0.942 73 G HN 0.610 nan 8.290 nan 0.000 0.506 74 N N -2.153 116.615 118.700 0.112 0.000 2.741 74 N HA -0.184 4.551 4.740 -0.009 0.000 0.250 74 N C 0.518 176.109 175.510 0.134 0.000 1.115 74 N CA 1.537 54.644 53.050 0.094 0.000 0.724 74 N CB -1.243 37.274 38.487 0.049 0.000 1.090 74 N HN 0.784 nan 8.380 nan 0.000 0.558 75 I N 1.024 121.733 120.570 0.232 0.000 2.396 75 I HA 0.027 4.191 4.170 -0.009 0.000 0.289 75 I C 1.793 178.198 176.117 0.480 0.000 1.056 75 I CA 0.323 61.803 61.300 0.301 0.000 1.365 75 I CB 0.900 39.044 38.000 0.240 0.000 1.407 75 I HN 0.166 nan 8.210 nan 0.000 0.509 76 T N 0.398 115.152 114.554 0.333 0.000 3.001 76 T HA 0.178 4.522 4.350 -0.009 0.000 0.251 76 T C 0.107 175.025 174.700 0.364 0.000 1.040 76 T CA -0.204 62.035 62.100 0.232 0.000 0.985 76 T CB 0.082 68.993 68.868 0.072 0.000 1.011 76 T HN 0.669 nan 8.240 nan 0.000 0.509 77 D N 0.632 121.311 120.400 0.465 0.000 2.653 77 D HA 0.444 5.078 4.640 -0.009 0.000 0.258 77 D C -1.171 175.366 176.300 0.394 0.000 1.252 77 D CA -0.779 53.460 54.000 0.398 0.000 0.777 77 D CB 1.372 42.249 40.800 0.129 0.000 1.339 77 D HN 0.338 nan 8.370 nan 0.000 0.422 78 F N -1.618 118.442 119.950 0.183 0.000 2.645 78 F HA 0.783 5.304 4.527 -0.010 0.000 0.310 78 F C -1.226 174.605 175.800 0.053 0.000 1.102 78 F CA -1.137 56.897 58.000 0.057 0.000 0.952 78 F CB 1.357 40.319 39.000 -0.063 0.000 1.326 78 F HN 0.087 nan 8.300 nan 0.000 0.456 79 R N 0.892 121.537 120.500 0.242 0.000 2.474 79 R HA 0.751 5.086 4.340 -0.009 0.000 0.295 79 R C -0.853 175.616 176.300 0.282 0.000 0.980 79 R CA -0.541 55.644 56.100 0.143 0.000 0.934 79 R CB 1.749 32.110 30.300 0.101 0.000 1.101 79 R HN 0.909 nan 8.270 nan 0.000 0.469 80 T N 0.263 114.930 114.554 0.188 0.000 2.932 80 T HA 0.259 4.603 4.350 -0.009 0.000 0.318 80 T C -0.903 173.852 174.700 0.090 0.000 1.265 80 T CA -0.555 61.684 62.100 0.233 0.000 1.036 80 T CB 1.217 70.369 68.868 0.473 0.000 1.209 80 T HN 0.506 nan 8.240 nan 0.000 0.484 81 S N 2.161 117.894 115.700 0.056 0.000 2.552 81 S HA 0.312 4.777 4.470 -0.009 0.000 0.289 81 S C 1.634 176.194 174.600 -0.067 0.000 1.304 81 S CA 0.285 58.483 58.200 -0.003 0.000 1.063 81 S CB 0.211 63.403 63.200 -0.013 0.000 0.848 81 S HN 0.892 nan 8.310 nan 0.000 0.499 82 A N 4.913 127.657 122.820 -0.126 0.000 2.067 82 A HA 0.168 4.483 4.320 -0.009 0.000 0.219 82 A C 2.310 179.773 177.584 -0.202 0.000 1.158 82 A CA 1.470 53.331 52.037 -0.294 0.000 0.661 82 A CB -1.095 17.533 19.000 -0.621 0.000 0.801 82 A HN 1.240 nan 8.150 nan 0.000 0.452 83 A N -0.095 122.650 122.820 -0.124 0.000 2.070 83 A HA -0.129 4.186 4.320 -0.009 0.000 0.220 83 A C 1.433 178.949 177.584 -0.113 0.000 1.159 83 A CA 1.705 53.684 52.037 -0.097 0.000 0.656 83 A CB -0.349 18.613 19.000 -0.063 0.000 0.800 83 A HN 0.410 nan 8.150 nan 0.000 0.453 84 D N -0.654 119.653 120.400 -0.155 0.000 2.349 84 D HA 0.178 4.813 4.640 -0.009 0.000 0.215 84 D C 0.700 176.821 176.300 -0.298 0.000 1.016 84 D CA 0.501 54.335 54.000 -0.277 0.000 0.870 84 D CB 0.065 40.616 40.800 -0.415 0.000 0.917 84 D HN 0.732 nan 8.370 nan 0.000 0.524 85 I N -4.622 115.881 120.570 -0.112 0.000 3.042 85 I HA 0.489 4.653 4.170 -0.009 0.000 0.310 85 I C -0.789 175.429 176.117 0.169 0.000 1.117 85 I CA -1.557 59.787 61.300 0.072 0.000 1.003 85 I CB 1.791 39.900 38.000 0.181 0.000 1.228 85 I HN -0.229 nan 8.210 nan 0.000 0.443 86 W N 4.335 125.730 121.300 0.158 0.000 2.251 86 W HA 0.471 5.130 4.660 -0.001 0.000 0.327 86 W C -0.265 176.312 176.519 0.096 0.000 1.361 86 W CA 0.674 58.101 57.345 0.136 0.000 1.234 86 W CB 0.801 30.403 29.460 0.236 0.000 1.212 86 W HN 0.766 nan 8.180 nan 0.000 0.557 87 T N 4.995 119.036 114.554 -0.856 0.000 2.907 87 T HA 0.568 4.913 4.350 -0.009 0.000 0.292 87 T C -2.615 170.994 174.700 -1.819 0.000 1.043 87 T CA -2.278 59.179 62.100 -1.071 0.000 1.003 87 T CB 1.737 70.310 68.868 -0.491 0.000 1.084 87 T HN 0.309 nan 8.240 nan 0.000 0.483 88 P HA 0.207 nan 4.420 nan 0.000 0.271 88 P C -0.239 176.852 177.300 -0.349 0.000 1.216 88 P CA -0.161 62.385 63.100 -0.922 0.000 0.776 88 P CB 0.529 31.938 31.700 -0.486 0.000 0.881 89 D N 2.604 122.957 120.400 -0.078 0.000 3.038 89 D HA 0.041 4.676 4.640 -0.009 0.000 0.243 89 D C 0.206 176.610 176.300 0.173 0.000 1.245 89 D CA -0.313 53.726 54.000 0.065 0.000 0.871 89 D CB -0.480 40.413 40.800 0.155 0.000 1.089 89 D HN 0.071 nan 8.370 nan 0.000 0.464 90 I N 1.443 122.095 120.570 0.137 0.000 2.587 90 I HA 0.066 4.230 4.170 -0.009 0.000 0.284 90 I C 0.550 176.823 176.117 0.260 0.000 1.134 90 I CA 0.335 61.759 61.300 0.207 0.000 1.410 90 I CB 0.051 38.144 38.000 0.154 0.000 1.392 90 I HN 0.006 nan 8.210 nan 0.000 0.545 91 T N 5.242 119.981 114.554 0.309 0.000 2.893 91 T HA 0.617 4.962 4.350 -0.009 0.000 0.293 91 T C 0.053 174.830 174.700 0.130 0.000 1.027 91 T CA -0.640 61.619 62.100 0.265 0.000 0.988 91 T CB 1.974 71.028 68.868 0.309 0.000 1.043 91 T HN 0.678 nan 8.240 nan 0.000 0.461 92 A N 1.576 124.368 122.820 -0.046 0.000 2.488 92 A HA 0.387 4.702 4.320 -0.009 0.000 0.249 92 A C 0.249 177.808 177.584 -0.041 0.000 1.083 92 A CA -0.053 51.675 52.037 -0.515 0.000 0.768 92 A CB -0.125 18.576 19.000 -0.498 0.000 1.017 92 A HN 0.891 nan 8.150 nan 0.000 0.496 93 Y N 1.354 121.556 120.300 -0.163 0.000 2.544 93 Y HA 0.042 4.586 4.550 -0.011 0.000 0.286 93 Y C 1.732 177.651 175.900 0.032 0.000 1.141 93 Y CA 0.767 58.891 58.100 0.040 0.000 1.299 93 Y CB -0.029 38.453 38.460 0.037 0.000 1.030 93 Y HN 0.734 nan 8.280 nan 0.000 0.543 94 S N -1.596 114.170 115.700 0.111 0.000 2.901 94 S HA 0.216 4.681 4.470 -0.009 0.000 0.248 94 S C 0.158 174.828 174.600 0.118 0.000 1.021 94 S CA -0.499 57.769 58.200 0.113 0.000 1.090 94 S CB -0.554 62.723 63.200 0.128 0.000 1.039 94 S HN 0.140 nan 8.310 nan 0.000 0.514 95 S N 1.392 117.138 115.700 0.077 0.000 2.584 95 S HA 0.386 4.851 4.470 -0.009 0.000 0.270 95 S C 1.041 175.685 174.600 0.073 0.000 1.346 95 S CA 0.391 58.649 58.200 0.097 0.000 1.018 95 S CB 0.882 64.116 63.200 0.057 0.000 0.899 95 S HN 0.675 nan 8.310 nan 0.000 0.542 96 T N -1.426 113.168 114.554 0.067 0.000 3.003 96 T HA 0.378 4.723 4.350 -0.009 0.000 0.261 96 T C 0.453 175.166 174.700 0.022 0.000 1.003 96 T CA -0.512 61.608 62.100 0.034 0.000 0.917 96 T CB -0.124 68.754 68.868 0.018 0.000 1.084 96 T HN 0.662 nan 8.240 nan 0.000 0.522 97 R N 1.138 121.656 120.500 0.029 0.000 2.740 97 R HA 0.503 4.838 4.340 -0.009 0.000 0.273 97 R C -3.223 173.086 176.300 0.015 0.000 0.998 97 R CA -2.054 54.056 56.100 0.017 0.000 0.900 97 R CB 1.142 31.454 30.300 0.019 0.000 1.223 97 R HN 0.044 nan 8.270 nan 0.000 0.466 98 P HA -0.050 nan 4.420 nan 0.000 0.264 98 P C -0.120 177.188 177.300 0.014 0.000 1.183 98 P CA -0.160 62.936 63.100 -0.007 0.000 0.763 98 P CB 0.470 32.160 31.700 -0.017 0.000 0.807 99 V N 4.121 124.051 119.914 0.027 0.000 2.788 99 V HA -0.065 4.050 4.120 -0.009 0.000 0.307 99 V C 0.116 176.220 176.094 0.016 0.000 1.069 99 V CA 0.552 62.880 62.300 0.046 0.000 1.173 99 V CB 0.068 31.945 31.823 0.091 0.000 0.925 99 V HN 0.462 nan 8.190 nan 0.000 0.492 100 Q N 4.904 124.705 119.800 0.001 0.000 2.325 100 Q HA 0.463 4.798 4.340 -0.009 0.000 0.262 100 Q C -0.841 175.137 176.000 -0.036 0.000 0.968 100 Q CA -0.687 55.108 55.803 -0.015 0.000 0.877 100 Q CB 2.071 30.800 28.738 -0.015 0.000 1.253 100 Q HN 0.670 nan 8.270 nan 0.000 0.448 101 V N 4.814 124.711 119.914 -0.028 0.000 2.488 101 V HA 0.046 4.161 4.120 -0.009 0.000 0.277 101 V C 0.930 176.997 176.094 -0.044 0.000 1.046 101 V CA 0.265 62.541 62.300 -0.040 0.000 0.986 101 V CB 0.676 32.491 31.823 -0.013 0.000 0.989 101 V HN 0.806 nan 8.190 nan 0.000 0.475 102 L N 3.538 124.723 121.223 -0.064 0.000 2.590 102 L HA 0.196 4.531 4.340 -0.009 0.000 0.227 102 L C 0.925 177.759 176.870 -0.060 0.000 1.099 102 L CA 0.239 55.046 54.840 -0.056 0.000 0.872 102 L CB 0.303 42.330 42.059 -0.054 0.000 1.088 102 L HN 0.781 nan 8.230 nan 0.000 0.479 103 S N -1.138 114.518 115.700 -0.074 0.000 2.638 103 S HA 0.685 5.149 4.470 -0.009 0.000 0.302 103 S C -2.742 171.839 174.600 -0.033 0.000 1.096 103 S CA -1.552 56.601 58.200 -0.079 0.000 0.953 103 S CB 1.321 64.431 63.200 -0.149 0.000 1.107 103 S HN -0.209 nan 8.310 nan 0.000 0.503 104 P HA 0.224 nan 4.420 nan 0.000 0.271 104 P C -0.785 176.558 177.300 0.073 0.000 1.216 104 P CA -0.216 62.896 63.100 0.020 0.000 0.771 104 P CB 0.221 31.929 31.700 0.014 0.000 0.864 105 Q N 2.832 122.695 119.800 0.104 0.000 2.837 105 Q HA 0.289 4.624 4.340 -0.009 0.000 0.235 105 Q C -0.152 175.949 176.000 0.168 0.000 1.348 105 Q CA 0.340 56.270 55.803 0.212 0.000 0.990 105 Q CB -0.457 28.378 28.738 0.162 0.000 1.570 105 Q HN 0.503 nan 8.270 nan 0.000 0.575 106 I N 0.371 121.072 120.570 0.219 0.000 2.582 106 I HA 0.603 4.768 4.170 -0.009 0.000 0.292 106 I C -0.334 175.884 176.117 0.169 0.000 1.066 106 I CA -1.003 60.368 61.300 0.119 0.000 1.053 106 I CB 2.091 40.139 38.000 0.079 0.000 1.241 106 I HN 0.221 nan 8.210 nan 0.000 0.421 107 A N 5.426 128.273 122.820 0.045 0.000 2.322 107 A HA 0.899 5.214 4.320 -0.009 0.000 0.327 107 A C -0.897 176.655 177.584 -0.053 0.000 1.134 107 A CA -0.591 51.460 52.037 0.024 0.000 0.831 107 A CB 1.632 20.556 19.000 -0.128 0.000 1.288 107 A HN 0.415 nan 8.150 nan 0.000 0.472 108 V N 1.149 120.997 119.914 -0.109 0.000 2.409 108 V HA 0.453 4.568 4.120 -0.009 0.000 0.291 108 V C -0.526 175.390 176.094 -0.296 0.000 1.020 108 V CA -0.484 61.711 62.300 -0.176 0.000 0.848 108 V CB 1.209 32.968 31.823 -0.108 0.000 0.990 108 V HN 0.596 nan 8.190 nan 0.000 0.430 109 V N 4.032 123.666 119.914 -0.466 0.000 2.398 109 V HA 0.534 4.649 4.120 -0.009 0.000 0.286 109 V C 0.324 176.254 176.094 -0.274 0.000 1.026 109 V CA -0.206 61.800 62.300 -0.490 0.000 0.868 109 V CB 1.924 33.252 31.823 -0.824 0.000 0.982 109 V HN 0.938 nan 8.190 nan 0.000 0.443 110 T N 2.423 116.852 114.554 -0.208 0.000 2.925 110 T HA 0.310 4.655 4.350 -0.009 0.000 0.285 110 T C 1.127 175.484 174.700 -0.571 0.000 1.021 110 T CA -0.107 61.849 62.100 -0.239 0.000 1.042 110 T CB 1.252 69.955 68.868 -0.275 0.000 1.037 110 T HN 0.986 nan 8.240 nan 0.000 0.481 111 H N 0.908 119.366 119.070 -1.019 0.000 2.457 111 H HA -0.107 4.444 4.556 -0.009 0.000 0.297 111 H C 1.412 176.245 175.328 -0.826 0.000 1.092 111 H CA 1.943 56.925 56.048 -1.777 0.000 1.309 111 H CB -0.200 28.611 29.762 -1.585 0.000 1.382 111 H HN 0.560 nan 8.280 nan 0.000 0.535 112 D N -0.158 119.602 120.400 -1.066 0.000 2.363 112 D HA 0.040 4.675 4.640 -0.009 0.000 0.226 112 D C 1.713 177.801 176.300 -0.353 0.000 1.020 112 D CA 0.665 54.299 54.000 -0.609 0.000 0.892 112 D CB -0.519 39.934 40.800 -0.579 0.000 0.900 112 D HN 0.723 nan 8.370 nan 0.000 0.531 113 G N 0.005 108.608 108.800 -0.327 0.000 2.175 113 G HA2 -0.270 3.685 3.960 -0.009 0.000 0.244 113 G HA3 -0.270 3.685 3.960 -0.009 0.000 0.244 113 G C 0.307 175.081 174.900 -0.211 0.000 0.982 113 G CA 0.314 45.306 45.100 -0.180 0.000 0.641 113 G HN 0.822 nan 8.290 nan 0.000 0.527 114 S N -0.488 115.049 115.700 -0.273 0.000 2.565 114 S HA 0.713 5.178 4.470 -0.009 0.000 0.274 114 S C 0.035 174.401 174.600 -0.390 0.000 1.309 114 S CA -0.281 57.738 58.200 -0.302 0.000 1.043 114 S CB 2.606 65.653 63.200 -0.255 0.000 0.939 114 S HN 1.027 nan 8.310 nan 0.000 0.504 115 V N 3.733 123.283 119.914 -0.608 0.000 2.459 115 V HA 0.546 4.661 4.120 -0.009 0.000 0.295 115 V C -0.283 175.407 176.094 -0.674 0.000 1.029 115 V CA -0.699 61.138 62.300 -0.773 0.000 0.874 115 V CB 1.408 32.396 31.823 -1.392 0.000 0.985 115 V HN 0.982 nan 8.190 nan 0.000 0.438 116 M N 5.946 125.307 119.600 -0.398 0.000 2.227 116 M HA 0.663 5.138 4.480 -0.009 0.000 0.335 116 M C -1.664 174.610 176.300 -0.043 0.000 1.053 116 M CA -0.564 54.611 55.300 -0.209 0.000 0.973 116 M CB 1.207 33.726 32.600 -0.136 0.000 1.623 116 M HN 0.543 nan 8.290 nan 0.000 0.434 117 F N 6.986 126.852 119.950 -0.142 0.000 2.617 117 F HA 0.627 5.145 4.527 -0.015 0.000 0.325 117 F C -1.660 174.140 175.800 -0.000 0.000 1.179 117 F CA -1.305 56.681 58.000 -0.024 0.000 0.965 117 F CB 1.211 40.293 39.000 0.137 0.000 1.232 117 F HN 0.548 nan 8.300 nan 0.000 0.461 118 I N 8.206 128.562 120.570 -0.357 0.000 2.862 118 I HA 0.241 4.406 4.170 -0.009 0.000 0.285 118 I C -2.448 173.379 176.117 -0.483 0.000 1.339 118 I CA -1.632 59.446 61.300 -0.370 0.000 1.002 118 I CB 0.921 38.800 38.000 -0.202 0.000 1.618 118 I HN 0.292 nan 8.210 nan 0.000 0.593 119 P HA 0.158 nan 4.420 nan 0.000 0.271 119 P C -0.163 176.987 177.300 -0.250 0.000 1.216 119 P CA -0.009 62.819 63.100 -0.453 0.000 0.771 119 P CB 1.204 32.635 31.700 -0.449 0.000 0.864 120 A N 4.068 126.757 122.820 -0.219 0.000 2.331 120 A HA 0.407 4.721 4.320 -0.009 0.000 0.283 120 A C 0.000 177.490 177.584 -0.158 0.000 1.142 120 A CA -0.212 51.766 52.037 -0.099 0.000 0.812 120 A CB 0.256 19.201 19.000 -0.093 0.000 1.074 120 A HN 0.591 nan 8.150 nan 0.000 0.497 121 Q N 0.623 120.241 119.800 -0.304 0.000 2.345 121 Q HA 0.425 4.760 4.340 -0.009 0.000 0.275 121 Q C -0.856 174.888 176.000 -0.427 0.000 1.063 121 Q CA -0.702 54.869 55.803 -0.386 0.000 0.819 121 Q CB 2.946 31.404 28.738 -0.468 0.000 1.356 121 Q HN 0.787 nan 8.270 nan 0.000 0.418 122 R N 2.096 122.476 120.500 -0.199 0.000 2.294 122 R HA 0.554 4.888 4.340 -0.009 0.000 0.319 122 R C -1.607 174.694 176.300 0.001 0.000 0.984 122 R CA -0.544 55.498 56.100 -0.097 0.000 0.861 122 R CB 0.727 31.006 30.300 -0.036 0.000 1.104 122 R HN 0.532 nan 8.270 nan 0.000 0.451 123 L N 2.761 124.055 121.223 0.119 0.000 2.381 123 L HA 0.429 4.764 4.340 -0.009 0.000 0.274 123 L C -1.165 175.861 176.870 0.259 0.000 0.988 123 L CA -0.022 54.958 54.840 0.233 0.000 0.824 123 L CB 2.381 44.698 42.059 0.430 0.000 1.263 123 L HN 0.505 nan 8.230 nan 0.000 0.410 124 S N 5.021 120.836 115.700 0.191 0.000 2.457 124 S HA 0.759 5.224 4.470 -0.009 0.000 0.289 124 S C -0.785 173.952 174.600 0.229 0.000 1.163 124 S CA -0.312 57.981 58.200 0.156 0.000 1.078 124 S CB 0.335 63.575 63.200 0.065 0.000 0.987 124 S HN 0.509 nan 8.310 nan 0.000 0.482 125 F N 0.420 120.370 119.950 0.000 0.000 2.664 125 F HA 0.669 5.188 4.527 -0.012 0.000 0.317 125 F C -0.970 174.822 175.800 -0.013 0.000 1.108 125 F CA -1.611 56.378 58.000 -0.017 0.000 0.957 125 F CB 1.005 39.977 39.000 -0.047 0.000 1.365 125 F HN 0.271 nan 8.300 nan 0.000 0.475 126 M N 3.185 122.787 119.600 0.004 0.000 2.292 126 M HA 0.366 4.841 4.480 -0.009 0.000 0.342 126 M C -0.869 175.322 176.300 -0.181 0.000 1.538 126 M CA -0.055 55.195 55.300 -0.084 0.000 1.163 126 M CB 0.440 33.062 32.600 0.037 0.000 1.823 126 M HN 0.702 nan 8.290 nan 0.000 0.462 127 c N 3.866 122.290 118.600 -0.293 0.000 2.752 127 c HA 0.364 4.929 4.570 -0.009 0.000 0.360 127 c C -1.149 172.869 174.090 -0.120 0.000 1.081 127 c CA -0.947 55.243 56.329 -0.230 0.000 1.272 127 c CB 1.367 43.579 42.510 -0.497 0.000 1.754 127 c HN 0.867 nan 8.230 nan 0.000 0.483 128 D N 6.753 127.125 120.400 -0.046 0.000 2.339 128 D HA 0.368 5.002 4.640 -0.009 0.000 0.241 128 D C -1.395 174.886 176.300 -0.032 0.000 1.183 128 D CA -1.801 52.177 54.000 -0.036 0.000 0.859 128 D CB 1.430 42.216 40.800 -0.023 0.000 1.067 128 D HN 0.544 nan 8.370 nan 0.000 0.484 129 P HA 0.071 nan 4.420 nan 0.000 0.253 129 P C -0.237 177.009 177.300 -0.089 0.000 1.459 129 P CA -0.284 62.784 63.100 -0.053 0.000 0.908 129 P CB -0.173 31.528 31.700 0.002 0.000 1.470 130 T N 0.692 115.205 114.554 -0.068 0.000 2.908 130 T HA 0.309 4.654 4.350 -0.009 0.000 0.301 130 T C 1.500 176.145 174.700 -0.092 0.000 1.019 130 T CA 1.457 63.521 62.100 -0.061 0.000 1.152 130 T CB -0.051 68.791 68.868 -0.042 0.000 0.966 130 T HN 0.374 nan 8.240 nan 0.000 0.540 131 G N 1.931 110.685 108.800 -0.077 0.000 2.176 131 G HA2 -0.284 3.671 3.960 -0.009 0.000 0.253 131 G HA3 -0.284 3.671 3.960 -0.009 0.000 0.253 131 G C 1.056 175.883 174.900 -0.122 0.000 0.979 131 G CA 0.224 45.271 45.100 -0.088 0.000 0.641 131 G HN 0.693 nan 8.290 nan 0.000 0.530 132 V N 1.871 121.697 119.914 -0.147 0.000 2.626 132 V HA -0.041 4.074 4.120 -0.009 0.000 0.252 132 V C 2.286 178.365 176.094 -0.024 0.000 1.067 132 V CA 2.755 64.958 62.300 -0.161 0.000 1.081 132 V CB -0.170 31.562 31.823 -0.151 0.000 0.686 132 V HN 0.672 nan 8.190 nan 0.000 0.468 133 D N -0.077 120.320 120.400 -0.004 0.000 2.324 133 D HA 0.017 4.652 4.640 -0.009 0.000 0.235 133 D C 0.831 177.128 176.300 -0.005 0.000 1.095 133 D CA 0.732 54.741 54.000 0.014 0.000 0.871 133 D CB -0.074 40.737 40.800 0.018 0.000 0.906 133 D HN 0.607 nan 8.370 nan 0.000 0.522 134 S N -1.358 114.329 115.700 -0.023 0.000 2.726 134 S HA 0.296 4.761 4.470 -0.009 0.000 0.308 134 S C 0.919 175.503 174.600 -0.025 0.000 1.115 134 S CA -0.815 57.371 58.200 -0.024 0.000 0.965 134 S CB 2.635 65.816 63.200 -0.031 0.000 1.145 134 S HN -0.058 nan 8.310 nan 0.000 0.532 135 E N 0.373 120.560 120.200 -0.021 0.000 2.072 135 E HA -0.181 4.163 4.350 -0.009 0.000 0.191 135 E C 1.749 178.334 176.600 -0.026 0.000 0.985 135 E CA 1.206 57.596 56.400 -0.018 0.000 0.801 135 E CB -0.147 29.545 29.700 -0.013 0.000 0.750 135 E HN 0.844 nan 8.360 nan 0.000 0.452 136 E N -0.166 120.013 120.200 -0.034 0.000 2.268 136 E HA -0.061 4.284 4.350 -0.009 0.000 0.195 136 E C 0.777 177.337 176.600 -0.068 0.000 0.995 136 E CA 0.586 56.961 56.400 -0.042 0.000 0.836 136 E CB -0.037 29.640 29.700 -0.039 0.000 0.763 136 E HN 0.338 nan 8.360 nan 0.000 0.491 137 G N 0.015 108.761 108.800 -0.090 0.000 2.750 137 G HA2 -0.157 3.798 3.960 -0.009 0.000 0.228 137 G HA3 -0.157 3.798 3.960 -0.009 0.000 0.228 137 G C -0.258 174.498 174.900 -0.241 0.000 1.367 137 G CA -0.337 44.663 45.100 -0.166 0.000 0.871 137 G HN 0.634 nan 8.290 nan 0.000 0.560 138 A N -1.295 121.247 122.820 -0.463 0.000 2.330 138 A HA 0.951 5.266 4.320 -0.009 0.000 0.329 138 A C 0.155 177.514 177.584 -0.375 0.000 1.135 138 A CA 0.559 52.318 52.037 -0.463 0.000 0.817 138 A CB 1.749 20.367 19.000 -0.637 0.000 1.269 138 A HN 1.627 nan 8.150 nan 0.000 0.469 139 T N 0.528 114.999 114.554 -0.138 0.000 2.841 139 T HA 0.555 4.899 4.350 -0.009 0.000 0.285 139 T C -0.878 173.893 174.700 0.119 0.000 0.991 139 T CA -0.194 61.922 62.100 0.027 0.000 0.966 139 T CB 0.645 69.523 68.868 0.015 0.000 0.962 139 T HN 0.743 nan 8.240 nan 0.000 0.438 140 c N 2.218 120.967 118.600 0.249 0.000 2.994 140 c HA 1.018 5.583 4.570 -0.009 0.000 0.304 140 c C -0.177 174.051 174.090 0.230 0.000 1.273 140 c CA -0.638 55.852 56.329 0.269 0.000 1.537 140 c CB 1.390 44.122 42.510 0.371 0.000 2.001 140 c HN 1.092 nan 8.230 nan 0.000 0.471 141 A N 0.649 123.601 122.820 0.220 0.000 2.572 141 A HA 0.898 5.212 4.320 -0.009 0.000 0.295 141 A C -1.543 176.051 177.584 0.016 0.000 1.072 141 A CA -0.474 51.605 52.037 0.070 0.000 0.691 141 A CB 1.632 20.656 19.000 0.041 0.000 1.291 141 A HN 1.508 nan 8.150 nan 0.000 0.404 142 V N 1.422 121.197 119.914 -0.232 0.000 2.851 142 V HA 0.614 4.728 4.120 -0.009 0.000 0.307 142 V C -1.204 174.664 176.094 -0.377 0.000 1.129 142 V CA -0.707 61.365 62.300 -0.380 0.000 0.932 142 V CB 2.053 33.342 31.823 -0.891 0.000 1.024 142 V HN 0.926 nan 8.190 nan 0.000 0.426 143 K N 5.253 125.445 120.400 -0.346 0.000 2.138 143 K HA 0.647 4.962 4.320 -0.009 0.000 0.263 143 K C -1.568 174.616 176.600 -0.693 0.000 0.965 143 K CA -0.203 55.891 56.287 -0.322 0.000 0.868 143 K CB 1.789 34.210 32.500 -0.132 0.000 1.083 143 K HN 0.555 nan 8.250 nan 0.000 0.443 144 F N 0.404 120.119 119.950 -0.393 0.000 2.507 144 F HA 0.615 5.135 4.527 -0.012 0.000 0.325 144 F C 0.643 176.212 175.800 -0.385 0.000 1.116 144 F CA -0.368 57.430 58.000 -0.337 0.000 0.930 144 F CB 2.476 41.483 39.000 0.011 0.000 1.146 144 F HN 0.623 nan 8.300 nan 0.000 0.447 145 G N 0.479 109.143 108.800 -0.228 0.000 2.576 145 G HA2 0.384 4.339 3.960 -0.009 0.000 0.290 145 G HA3 0.384 4.339 3.960 -0.009 0.000 0.290 145 G C -1.573 173.528 174.900 0.336 0.000 1.442 145 G CA -0.915 44.218 45.100 0.055 0.000 0.792 145 G HN 0.591 nan 8.290 nan 0.000 0.491 146 S N -0.322 115.605 115.700 0.378 0.000 2.560 146 S HA 0.075 4.540 4.470 -0.009 0.000 0.284 146 S C 1.027 175.926 174.600 0.499 0.000 1.327 146 S CA -0.073 58.382 58.200 0.425 0.000 1.055 146 S CB 0.259 63.710 63.200 0.419 0.000 0.868 146 S HN 0.580 nan 8.310 nan 0.000 0.506 147 W N 4.260 125.699 121.300 0.231 0.000 2.453 147 W HA -0.008 4.656 4.660 0.007 0.000 0.289 147 W C 1.399 177.947 176.519 0.048 0.000 1.215 147 W CA 1.476 58.896 57.345 0.126 0.000 1.297 147 W CB 0.042 29.545 29.460 0.071 0.000 1.113 147 W HN 0.736 nan 8.180 nan 0.000 0.551 148 V N -3.434 116.550 119.914 0.117 0.000 3.612 148 V HA 0.249 4.364 4.120 -0.009 0.000 0.268 148 V C -0.337 175.688 176.094 -0.114 0.000 1.365 148 V CA -0.132 62.111 62.300 -0.095 0.000 1.044 148 V CB -0.800 30.917 31.823 -0.176 0.000 0.820 148 V HN -0.067 nan 8.190 nan 0.000 0.444 149 Y N 2.760 123.168 120.300 0.180 0.000 2.323 149 Y HA 0.704 5.248 4.550 -0.010 0.000 0.331 149 Y C 1.133 177.059 175.900 0.042 0.000 1.092 149 Y CA -0.061 58.113 58.100 0.123 0.000 1.150 149 Y CB 1.511 40.052 38.460 0.135 0.000 1.200 149 Y HN 0.312 nan 8.280 nan 0.000 0.472 150 S N 0.473 116.161 115.700 -0.021 0.000 2.655 150 S HA 0.328 4.793 4.470 -0.009 0.000 0.265 150 S C 1.478 175.899 174.600 -0.299 0.000 1.240 150 S CA -0.292 57.529 58.200 -0.633 0.000 0.986 150 S CB 1.020 63.709 63.200 -0.853 0.000 0.985 150 S HN 0.926 nan 8.310 nan 0.000 0.562 151 G N -0.261 108.275 108.800 -0.439 0.000 2.498 151 G HA2 -0.069 3.886 3.960 -0.009 0.000 0.219 151 G HA3 -0.069 3.886 3.960 -0.009 0.000 0.219 151 G C 0.686 175.571 174.900 -0.025 0.000 1.119 151 G CA 0.289 45.266 45.100 -0.205 0.000 0.766 151 G HN 0.607 nan 8.290 nan 0.000 0.552 152 F N 0.524 120.404 119.950 -0.117 0.000 2.558 152 F HA 0.209 4.730 4.527 -0.009 0.000 0.298 152 F C 2.316 178.087 175.800 -0.048 0.000 1.119 152 F CA 0.396 58.357 58.000 -0.065 0.000 1.451 152 F CB 0.070 39.036 39.000 -0.055 0.000 1.091 152 F HN 0.194 nan 8.300 nan 0.000 0.563 153 E N -0.499 119.778 120.200 0.129 0.000 2.207 153 E HA 0.245 4.590 4.350 -0.009 0.000 0.197 153 E C 0.349 176.909 176.600 -0.066 0.000 0.914 153 E CA 0.397 56.813 56.400 0.028 0.000 0.914 153 E CB 0.463 30.219 29.700 0.092 0.000 0.893 153 E HN 0.049 nan 8.360 nan 0.000 0.479 154 I N 2.303 122.859 120.570 -0.022 0.000 2.330 154 I HA 0.153 4.318 4.170 -0.009 0.000 0.286 154 I C -0.723 175.416 176.117 0.037 0.000 1.025 154 I CA -0.601 60.695 61.300 -0.007 0.000 1.197 154 I CB 1.062 39.088 38.000 0.044 0.000 1.358 154 I HN -0.010 nan 8.210 nan 0.000 0.467 155 D N 7.361 127.785 120.400 0.038 0.000 2.453 155 D HA 0.205 4.840 4.640 -0.009 0.000 0.223 155 D C -0.716 175.619 176.300 0.059 0.000 1.183 155 D CA -0.329 53.701 54.000 0.051 0.000 0.933 155 D CB 0.577 41.408 40.800 0.051 0.000 1.038 155 D HN 0.210 nan 8.370 nan 0.000 0.513 156 L N 4.120 125.382 121.223 0.064 0.000 2.292 156 L HA 0.456 4.791 4.340 -0.009 0.000 0.284 156 L C -0.233 176.674 176.870 0.062 0.000 1.065 156 L CA 0.012 54.895 54.840 0.073 0.000 0.806 156 L CB 0.524 42.637 42.059 0.090 0.000 1.175 156 L HN 0.465 nan 8.230 nan 0.000 0.431 157 K N 1.528 121.961 120.400 0.056 0.000 2.522 157 K HA 0.800 5.115 4.320 -0.009 0.000 0.275 157 K C -1.158 175.462 176.600 0.033 0.000 1.006 157 K CA -0.699 55.615 56.287 0.045 0.000 0.890 157 K CB 1.559 34.084 32.500 0.041 0.000 1.475 157 K HN 0.526 nan 8.250 nan 0.000 0.441 158 T N -2.224 112.347 114.554 0.028 0.000 2.940 158 T HA 0.300 4.645 4.350 -0.009 0.000 0.288 158 T C -0.163 174.545 174.700 0.013 0.000 1.033 158 T CA -0.640 61.468 62.100 0.015 0.000 1.033 158 T CB 1.464 70.347 68.868 0.025 0.000 1.079 158 T HN 0.523 nan 8.240 nan 0.000 0.496 159 D N 0.293 120.695 120.400 0.004 0.000 2.305 159 D HA 0.153 4.788 4.640 -0.009 0.000 0.206 159 D C 0.673 176.977 176.300 0.007 0.000 0.974 159 D CA 0.963 54.965 54.000 0.004 0.000 0.871 159 D CB 0.610 41.408 40.800 -0.003 0.000 0.947 159 D HN 0.709 nan 8.370 nan 0.000 0.516 160 T N -0.517 114.043 114.554 0.010 0.000 2.868 160 T HA 0.187 4.532 4.350 -0.009 0.000 0.306 160 T C -0.772 173.941 174.700 0.021 0.000 1.224 160 T CA -0.703 61.406 62.100 0.014 0.000 1.012 160 T CB 1.768 70.644 68.868 0.012 0.000 1.221 160 T HN -0.151 nan 8.240 nan 0.000 0.499 161 D N 1.607 122.020 120.400 0.021 0.000 2.339 161 D HA 0.075 4.710 4.640 -0.009 0.000 0.217 161 D C 0.116 176.431 176.300 0.024 0.000 1.050 161 D CA 0.137 54.152 54.000 0.026 0.000 0.856 161 D CB 0.272 41.085 40.800 0.023 0.000 0.922 161 D HN 0.309 nan 8.370 nan 0.000 0.518 162 Q N 0.901 120.713 119.800 0.021 0.000 2.274 162 Q HA 0.301 4.636 4.340 -0.009 0.000 0.256 162 Q C -0.239 175.776 176.000 0.025 0.000 0.927 162 Q CA -0.703 55.111 55.803 0.018 0.000 0.939 162 Q CB 2.438 31.184 28.738 0.013 0.000 1.201 162 Q HN 0.026 nan 8.270 nan 0.000 0.426 163 V N 2.678 122.606 119.914 0.024 0.000 2.637 163 V HA -0.058 4.057 4.120 -0.009 0.000 0.296 163 V C 0.514 176.627 176.094 0.031 0.000 1.046 163 V CA -0.165 62.157 62.300 0.037 0.000 1.066 163 V CB 0.864 32.696 31.823 0.015 0.000 0.968 163 V HN 0.634 nan 8.190 nan 0.000 0.483 164 D N 4.164 124.590 120.400 0.044 0.000 2.358 164 D HA 0.152 4.787 4.640 -0.009 0.000 0.258 164 D C 0.413 176.739 176.300 0.044 0.000 1.223 164 D CA 0.251 54.273 54.000 0.038 0.000 0.886 164 D CB 0.868 41.692 40.800 0.039 0.000 1.120 164 D HN 0.457 nan 8.370 nan 0.000 0.482 165 L N 2.813 124.061 121.223 0.042 0.000 2.808 165 L HA 0.042 4.377 4.340 -0.009 0.000 0.246 165 L C 2.032 178.955 176.870 0.087 0.000 1.153 165 L CA -0.101 54.779 54.840 0.067 0.000 0.956 165 L CB 0.114 42.183 42.059 0.018 0.000 1.270 165 L HN 0.335 nan 8.230 nan 0.000 0.528 166 S N -0.885 114.850 115.700 0.060 0.000 2.500 166 S HA -0.098 4.367 4.470 -0.009 0.000 0.239 166 S C 1.336 175.974 174.600 0.063 0.000 0.989 166 S CA 0.908 59.141 58.200 0.056 0.000 0.951 166 S CB -0.243 62.983 63.200 0.043 0.000 0.759 166 S HN 0.453 nan 8.310 nan 0.000 0.523 167 S N -0.815 114.921 115.700 0.060 0.000 2.843 167 S HA 0.310 4.774 4.470 -0.009 0.000 0.249 167 S C -0.358 174.276 174.600 0.056 0.000 1.047 167 S CA -0.834 57.394 58.200 0.046 0.000 1.042 167 S CB -0.755 62.451 63.200 0.010 0.000 0.936 167 S HN 0.445 nan 8.310 nan 0.000 0.531 168 Y N 3.145 123.450 120.300 0.007 0.000 2.620 168 Y HA 0.244 4.789 4.550 -0.009 0.000 0.330 168 Y C 0.236 176.192 175.900 0.093 0.000 1.186 168 Y CA -0.751 57.373 58.100 0.038 0.000 1.467 168 Y CB 0.144 38.622 38.460 0.030 0.000 1.262 168 Y HN 0.465 nan 8.280 nan 0.000 0.550 169 Y N 6.574 126.518 120.300 -0.593 0.000 2.677 169 Y HA 0.222 4.768 4.550 -0.007 0.000 0.335 169 Y C 0.934 176.728 175.900 -0.176 0.000 1.162 169 Y CA -0.437 57.458 58.100 -0.341 0.000 1.483 169 Y CB 0.513 38.755 38.460 -0.364 0.000 1.209 169 Y HN 0.787 nan 8.280 nan 0.000 0.528 170 A N 3.633 126.268 122.820 -0.308 0.000 2.067 170 A HA -0.090 4.224 4.320 -0.009 0.000 0.219 170 A C 1.812 179.129 177.584 -0.446 0.000 1.158 170 A CA 1.674 53.564 52.037 -0.244 0.000 0.661 170 A CB -0.323 18.613 19.000 -0.108 0.000 0.801 170 A HN 0.646 nan 8.150 nan 0.000 0.452 171 S N -0.290 114.782 115.700 -1.048 0.000 2.574 171 S HA 0.219 4.683 4.470 -0.009 0.000 0.242 171 S C 0.610 174.786 174.600 -0.707 0.000 0.982 171 S CA -0.025 57.705 58.200 -0.784 0.000 0.977 171 S CB -0.175 62.712 63.200 -0.522 0.000 0.814 171 S HN 0.521 nan 8.310 nan 0.000 0.464 172 S N 1.744 117.052 115.700 -0.652 0.000 2.559 172 S HA 0.055 4.520 4.470 -0.009 0.000 0.282 172 S C 1.395 175.967 174.600 -0.046 0.000 1.336 172 S CA -0.127 58.021 58.200 -0.087 0.000 1.037 172 S CB 0.393 63.624 63.200 0.052 0.000 0.853 172 S HN 0.183 nan 8.310 nan 0.000 0.523 173 K N 1.949 122.320 120.400 -0.049 0.000 2.360 173 K HA -0.012 4.302 4.320 -0.009 0.000 0.201 173 K C -0.410 175.891 176.600 -0.498 0.000 1.046 173 K CA 1.136 57.234 56.287 -0.316 0.000 0.945 173 K CB -0.292 31.920 32.500 -0.480 0.000 0.750 173 K HN 0.632 nan 8.250 nan 0.000 0.464 174 Y N 0.946 121.354 120.300 0.181 0.000 2.425 174 Y HA 0.200 4.744 4.550 -0.009 0.000 0.344 174 Y C 0.092 176.150 175.900 0.262 0.000 0.969 174 Y CA -1.510 56.733 58.100 0.237 0.000 1.052 174 Y CB 1.433 40.082 38.460 0.315 0.000 1.215 174 Y HN -0.033 nan 8.280 nan 0.000 0.451 175 E N 2.575 122.964 120.200 0.314 0.000 2.242 175 E HA 0.569 4.914 4.350 -0.009 0.000 0.275 175 E C -1.047 175.598 176.600 0.075 0.000 1.002 175 E CA -0.851 55.649 56.400 0.166 0.000 0.841 175 E CB 1.616 31.373 29.700 0.096 0.000 1.109 175 E HN 0.306 nan 8.360 nan 0.000 0.394 176 I N 3.206 123.678 120.570 -0.163 0.000 2.331 176 I HA 0.072 4.237 4.170 -0.009 0.000 0.292 176 I C 0.910 176.984 176.117 -0.071 0.000 0.998 176 I CA -0.460 60.735 61.300 -0.176 0.000 1.267 176 I CB 0.898 38.630 38.000 -0.447 0.000 1.386 176 I HN 0.774 nan 8.210 nan 0.000 0.476 177 L N 3.971 125.191 121.223 -0.005 0.000 2.253 177 L HA 0.105 4.440 4.340 -0.009 0.000 0.205 177 L C 0.703 177.565 176.870 -0.013 0.000 1.078 177 L CA 0.527 55.364 54.840 -0.005 0.000 0.805 177 L CB -0.032 42.032 42.059 0.008 0.000 0.963 177 L HN 0.813 nan 8.230 nan 0.000 0.459 178 S N -0.972 114.723 115.700 -0.008 0.000 2.578 178 S HA 0.753 5.218 4.470 -0.009 0.000 0.272 178 S C -1.278 173.314 174.600 -0.014 0.000 1.145 178 S CA -0.310 57.882 58.200 -0.015 0.000 0.835 178 S CB 2.200 65.398 63.200 -0.003 0.000 1.104 178 S HN 0.094 nan 8.310 nan 0.000 0.458 179 A N 1.629 124.434 122.820 -0.025 0.000 2.466 179 A HA 0.824 5.138 4.320 -0.009 0.000 0.284 179 A C -0.286 177.285 177.584 -0.022 0.000 1.049 179 A CA -0.241 51.776 52.037 -0.033 0.000 0.760 179 A CB 1.047 20.012 19.000 -0.060 0.000 1.274 179 A HN 1.833 nan 8.150 nan 0.000 0.412 180 T N -0.072 114.469 114.554 -0.020 0.000 2.907 180 T HA 0.752 5.096 4.350 -0.009 0.000 0.292 180 T C -0.745 173.950 174.700 -0.008 0.000 1.043 180 T CA -0.715 61.382 62.100 -0.005 0.000 1.003 180 T CB 1.640 70.510 68.868 0.003 0.000 1.084 180 T HN 0.877 nan 8.240 nan 0.000 0.483 181 Q N 0.738 120.551 119.800 0.022 0.000 2.309 181 Q HA 0.624 4.958 4.340 -0.009 0.000 0.270 181 Q C -1.453 174.578 176.000 0.051 0.000 1.023 181 Q CA -0.882 54.951 55.803 0.050 0.000 0.758 181 Q CB 1.698 30.513 28.738 0.128 0.000 1.247 181 Q HN 0.614 nan 8.270 nan 0.000 0.455 182 T N 2.215 116.798 114.554 0.048 0.000 2.881 182 T HA 0.407 4.752 4.350 -0.009 0.000 0.291 182 T C -0.525 174.206 174.700 0.052 0.000 0.990 182 T CA -0.897 61.229 62.100 0.043 0.000 0.976 182 T CB 1.054 69.941 68.868 0.031 0.000 0.970 182 T HN 0.731 nan 8.240 nan 0.000 0.438 183 R N 2.851 123.382 120.500 0.052 0.000 2.537 183 R HA 0.435 4.769 4.340 -0.009 0.000 0.280 183 R C -0.495 175.836 176.300 0.052 0.000 1.058 183 R CA -0.089 56.045 56.100 0.057 0.000 1.057 183 R CB 0.460 30.791 30.300 0.052 0.000 0.973 183 R HN 0.567 nan 8.270 nan 0.000 0.438 184 Q N 2.022 121.858 119.800 0.060 0.000 2.423 184 Q HA 0.495 4.830 4.340 -0.009 0.000 0.278 184 Q C -1.287 174.746 176.000 0.055 0.000 1.097 184 Q CA -1.414 54.421 55.803 0.055 0.000 0.809 184 Q CB 2.972 31.744 28.738 0.058 0.000 1.391 184 Q HN 0.474 nan 8.270 nan 0.000 0.428 185 V N 1.365 121.303 119.914 0.041 0.000 2.459 185 V HA 0.446 4.561 4.120 -0.009 0.000 0.295 185 V C -0.531 175.565 176.094 0.004 0.000 1.029 185 V CA -0.691 61.620 62.300 0.018 0.000 0.874 185 V CB 1.468 33.306 31.823 0.026 0.000 0.985 185 V HN 0.717 nan 8.190 nan 0.000 0.438 186 Q N 2.657 122.417 119.800 -0.067 0.000 2.421 186 Q HA 0.611 4.945 4.340 -0.009 0.000 0.280 186 Q C -1.432 174.343 176.000 -0.375 0.000 1.085 186 Q CA -0.846 54.860 55.803 -0.163 0.000 0.807 186 Q CB 3.117 31.740 28.738 -0.192 0.000 1.405 186 Q HN 0.767 nan 8.270 nan 0.000 0.419 187 H N 0.348 119.183 119.070 -0.392 0.000 2.747 187 H HA 0.459 5.010 4.556 -0.008 0.000 0.371 187 H C -1.335 173.638 175.328 -0.592 0.000 1.161 187 H CA -0.469 55.392 56.048 -0.311 0.000 1.167 187 H CB 1.617 31.300 29.762 -0.131 0.000 1.732 187 H HN 0.563 nan 8.280 nan 0.000 0.544 188 Y N -0.252 120.092 120.300 0.073 0.000 2.512 188 Y HA 0.106 4.652 4.550 -0.007 0.000 0.348 188 Y C 0.430 176.334 175.900 0.007 0.000 0.990 188 Y CA -1.034 57.050 58.100 -0.026 0.000 1.033 188 Y CB 1.810 40.170 38.460 -0.167 0.000 1.259 188 Y HN 0.492 nan 8.280 nan 0.000 0.461 189 S N -0.058 115.722 115.700 0.134 0.000 3.919 189 S HA 0.285 4.750 4.470 -0.009 0.000 0.245 189 S C 0.444 175.079 174.600 0.058 0.000 1.344 189 S CA -0.039 58.207 58.200 0.076 0.000 0.896 189 S CB -0.981 62.245 63.200 0.043 0.000 1.557 189 S HN 0.896 nan 8.310 nan 0.000 0.468 190 C N -1.231 118.110 119.300 0.070 0.000 5.058 190 C HA 0.438 4.893 4.460 -0.009 0.000 0.489 190 C C 0.157 175.187 174.990 0.067 0.000 1.154 190 C CA -0.404 58.636 59.018 0.037 0.000 2.465 190 C CB -0.496 27.238 27.740 -0.011 0.000 3.200 190 C HN 0.663 nan 8.230 nan 0.000 0.444 191 C N 2.758 122.127 119.300 0.116 0.000 2.482 191 C HA 0.651 5.106 4.460 -0.009 0.000 0.317 191 C C -1.160 173.936 174.990 0.177 0.000 1.197 191 C CA -0.485 58.628 59.018 0.158 0.000 1.432 191 C CB 1.812 29.699 27.740 0.244 0.000 2.062 191 C HN 0.502 nan 8.230 nan 0.000 0.471 192 P HA 0.006 nan 4.420 nan 0.000 0.227 192 P C 0.063 177.439 177.300 0.126 0.000 1.161 192 P CA 0.922 64.115 63.100 0.153 0.000 0.788 192 P CB 0.423 32.211 31.700 0.146 0.000 0.822 193 E N 2.393 122.601 120.200 0.012 0.000 2.392 193 E HA 0.153 4.497 4.350 -0.009 0.000 0.264 193 E C -2.062 174.270 176.600 -0.446 0.000 1.024 193 E CA -1.784 54.373 56.400 -0.405 0.000 0.903 193 E CB -0.353 29.083 29.700 -0.439 0.000 0.963 193 E HN 0.302 nan 8.360 nan 0.000 0.432 194 P HA 0.062 nan 4.420 nan 0.000 0.275 194 P C -1.194 175.729 177.300 -0.627 0.000 1.228 194 P CA -0.043 62.610 63.100 -0.746 0.000 0.786 194 P CB 0.442 31.821 31.700 -0.535 0.000 0.927 195 Y N 0.899 121.000 120.300 -0.332 0.000 2.393 195 Y HA 0.514 5.058 4.550 -0.009 0.000 0.341 195 Y C 0.576 176.458 175.900 -0.029 0.000 0.988 195 Y CA -0.702 57.348 58.100 -0.084 0.000 1.078 195 Y CB 1.781 40.301 38.460 0.102 0.000 1.203 195 Y HN 0.131 nan 8.280 nan 0.000 0.453 196 I N 3.144 123.809 120.570 0.158 0.000 2.474 196 I HA 0.403 4.567 4.170 -0.009 0.000 0.294 196 I C -1.208 175.028 176.117 0.198 0.000 1.005 196 I CA -0.687 60.691 61.300 0.130 0.000 1.113 196 I CB 1.915 39.957 38.000 0.071 0.000 1.289 196 I HN 0.657 nan 8.210 nan 0.000 0.436 197 D N 4.102 124.599 120.400 0.162 0.000 2.552 197 D HA 0.603 5.238 4.640 -0.009 0.000 0.239 197 D C -1.316 175.037 176.300 0.088 0.000 1.139 197 D CA -0.640 53.429 54.000 0.114 0.000 0.914 197 D CB 2.028 42.888 40.800 0.100 0.000 1.461 197 D HN 0.124 nan 8.370 nan 0.000 0.462 198 V N 1.132 121.101 119.914 0.092 0.000 2.384 198 V HA 0.427 4.541 4.120 -0.009 0.000 0.287 198 V C -0.574 175.589 176.094 0.114 0.000 1.020 198 V CA -0.840 61.534 62.300 0.123 0.000 0.850 198 V CB 1.074 33.005 31.823 0.181 0.000 0.987 198 V HN 0.628 nan 8.190 nan 0.000 0.436 199 N N 4.208 122.946 118.700 0.064 0.000 2.462 199 N HA 0.322 5.057 4.740 -0.009 0.000 0.242 199 N C -0.863 174.636 175.510 -0.018 0.000 1.010 199 N CA -0.394 52.665 53.050 0.015 0.000 0.939 199 N CB 1.113 39.610 38.487 0.017 0.000 1.127 199 N HN 0.619 nan 8.380 nan 0.000 0.509 200 L N 4.873 126.045 121.223 -0.086 0.000 2.315 200 L HA 0.434 4.768 4.340 -0.009 0.000 0.283 200 L C -1.099 175.682 176.870 -0.149 0.000 1.089 200 L CA -0.236 54.487 54.840 -0.196 0.000 0.833 200 L CB 0.669 42.452 42.059 -0.460 0.000 1.170 200 L HN 0.267 nan 8.230 nan 0.000 0.442 201 V N 6.450 126.315 119.914 -0.082 0.000 2.350 201 V HA 0.422 4.537 4.120 -0.009 0.000 0.285 201 V C -0.376 175.715 176.094 -0.005 0.000 1.014 201 V CA -0.601 61.687 62.300 -0.021 0.000 0.831 201 V CB 1.620 33.445 31.823 0.004 0.000 1.000 201 V HN 0.498 nan 8.190 nan 0.000 0.433 202 V N 5.152 125.091 119.914 0.042 0.000 2.417 202 V HA 0.478 4.593 4.120 -0.009 0.000 0.291 202 V C -0.000 176.238 176.094 0.240 0.000 1.024 202 V CA -0.865 61.485 62.300 0.084 0.000 0.861 202 V CB 1.776 33.606 31.823 0.013 0.000 0.985 202 V HN 0.810 nan 8.190 nan 0.000 0.436 203 K N 5.372 125.885 120.400 0.189 0.000 2.206 203 K HA 0.765 5.080 4.320 -0.009 0.000 0.264 203 K C -1.247 175.508 176.600 0.259 0.000 0.967 203 K CA -0.437 55.957 56.287 0.177 0.000 0.844 203 K CB 1.278 33.812 32.500 0.056 0.000 1.099 203 K HN 0.651 nan 8.250 nan 0.000 0.441 204 F N 0.918 120.855 119.950 -0.021 0.000 2.693 204 F HA 0.576 5.099 4.527 -0.007 0.000 0.309 204 F C -1.427 174.397 175.800 0.039 0.000 1.129 204 F CA -1.227 56.771 58.000 -0.004 0.000 0.948 204 F CB 1.058 40.049 39.000 -0.015 0.000 1.315 204 F HN 0.557 nan 8.300 nan 0.000 0.447 205 R N 0.257 120.861 120.500 0.174 0.000 2.764 205 R HA 0.506 4.841 4.340 -0.009 0.000 0.270 205 R C -1.678 174.809 176.300 0.311 0.000 1.014 205 R CA -1.066 55.103 56.100 0.116 0.000 0.904 205 R CB 1.786 32.101 30.300 0.025 0.000 1.236 205 R HN 0.768 nan 8.270 nan 0.000 0.466 206 E N 1.554 121.897 120.200 0.238 0.000 2.415 206 E HA 0.017 4.361 4.350 -0.009 0.000 0.263 206 E C -0.460 176.168 176.600 0.046 0.000 0.995 206 E CA -0.042 56.429 56.400 0.118 0.000 0.915 206 E CB 0.874 30.608 29.700 0.057 0.000 0.951 206 E HN 0.215 nan 8.360 nan 0.000 0.449 207 R N 3.119 123.613 120.500 -0.011 0.000 2.442 207 R HA 0.156 4.491 4.340 -0.009 0.000 0.291 207 R C -0.080 176.208 176.300 -0.021 0.000 1.069 207 R CA 0.510 56.606 56.100 -0.007 0.000 1.022 207 R CB 0.428 30.711 30.300 -0.028 0.000 0.976 207 R HN 0.514 nan 8.270 nan 0.000 0.443 208 R N 0.000 120.494 120.500 -0.009 0.000 2.786 208 R HA 0.000 4.335 4.340 -0.009 0.000 0.208 208 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 208 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535