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 1zmo_1_C DATA FIRST_RESID 2 DATA SEQUENCE VIALVTHARH FAGPAAVEAL TQDGYTVVCH DASFADAAER QRFESENPGT DATA SEQUENCE IALAEQKPER LVDATLQHGE AIDTIVSNDY IPRPMNRLPL EGTSEADIRQ DATA SEQUENCE MFEALSIFPI LLLQSAIAPL RAAGGASVIF ITSSVGKKPL AYNPLYGPAR DATA SEQUENCE AATVALVESA AKTLSRDGIL LYAIGPNFFN NPTYFPTSDW ENNPELRERV DATA SEQUENCE DRDVPLGRLG RPDEMGALIT FLASRRAAPI VGQFFAFTGG YLP 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.113 176.094 0.032 0.000 1.182 2 V CA 0.000 62.252 62.300 -0.081 0.000 1.235 2 V CB 0.000 31.646 31.823 -0.294 0.000 1.184 3 I N 3.124 123.763 120.570 0.115 0.000 2.648 3 I HA 1.061 5.201 4.170 -0.050 0.000 0.304 3 I C 0.020 176.295 176.117 0.264 0.000 1.009 3 I CA 0.018 61.434 61.300 0.194 0.000 1.114 3 I CB 2.023 40.101 38.000 0.129 0.000 1.293 3 I HN 0.802 nan 8.210 nan 0.000 0.449 4 A N 5.670 128.617 122.820 0.212 0.000 2.413 4 A HA 0.834 5.124 4.320 -0.050 0.000 0.307 4 A C -1.590 176.018 177.584 0.040 0.000 1.087 4 A CA -0.653 51.428 52.037 0.073 0.000 0.750 4 A CB 1.462 20.367 19.000 -0.159 0.000 1.296 4 A HN 0.915 nan 8.150 nan 0.000 0.423 5 L N 1.719 122.949 121.223 0.012 0.000 2.341 5 L HA 0.767 5.077 4.340 -0.050 0.000 0.278 5 L C -1.270 175.603 176.870 0.005 0.000 1.005 5 L CA -0.334 54.522 54.840 0.026 0.000 0.818 5 L CB 1.891 43.967 42.059 0.028 0.000 1.259 5 L HN 0.422 nan 8.230 nan 0.000 0.418 6 V N 3.659 123.597 119.914 0.040 0.000 2.483 6 V HA 0.571 4.661 4.120 -0.050 0.000 0.297 6 V C 0.217 176.370 176.094 0.097 0.000 1.027 6 V CA -0.279 62.049 62.300 0.046 0.000 0.855 6 V CB 1.906 33.763 31.823 0.056 0.000 0.995 6 V HN 0.927 nan 8.190 nan 0.000 0.424 7 T N 0.529 115.148 114.554 0.109 0.000 2.881 7 T HA 0.368 4.688 4.350 -0.050 0.000 0.278 7 T C 0.512 175.348 174.700 0.226 0.000 0.982 7 T CA -0.349 61.855 62.100 0.173 0.000 0.989 7 T CB 0.502 69.401 68.868 0.052 0.000 1.058 7 T HN 0.773 nan 8.240 nan 0.000 0.529 8 H N -0.569 118.719 119.070 0.363 0.000 2.529 8 H HA -0.231 4.295 4.556 -0.051 0.000 0.319 8 H C 1.709 177.069 175.328 0.054 0.000 1.072 8 H CA 0.562 56.712 56.048 0.170 0.000 1.126 8 H CB -1.715 28.229 29.762 0.304 0.000 1.474 8 H HN 0.916 nan 8.280 nan 0.000 0.406 9 A N 0.610 123.424 122.820 -0.010 0.000 2.054 9 A HA -0.264 4.026 4.320 -0.050 0.000 0.223 9 A C 2.336 179.936 177.584 0.027 0.000 1.169 9 A CA 1.943 53.983 52.037 0.005 0.000 0.655 9 A CB -0.263 18.696 19.000 -0.067 0.000 0.812 9 A HN 0.583 nan 8.150 nan 0.000 0.462 10 R N -1.367 119.051 120.500 -0.138 0.000 2.317 10 R HA 0.148 4.458 4.340 -0.050 0.000 0.208 10 R C -0.175 175.777 176.300 -0.580 0.000 0.914 10 R CA 0.134 56.073 56.100 -0.267 0.000 1.060 10 R CB 0.084 30.155 30.300 -0.382 0.000 1.015 10 R HN 0.627 nan 8.270 nan 0.000 0.498 11 H N -1.067 117.892 119.070 -0.184 0.000 2.771 11 H HA 0.118 4.643 4.556 -0.051 0.000 0.367 11 H C 0.378 175.614 175.328 -0.153 0.000 1.172 11 H CA -1.048 54.765 56.048 -0.392 0.000 1.186 11 H CB 1.148 30.240 29.762 -1.117 0.000 1.790 11 H HN -0.246 nan 8.280 nan 0.000 0.556 12 F N 1.156 120.941 119.950 -0.275 0.000 2.797 12 F HA -0.459 4.035 4.527 -0.054 0.000 0.230 12 F C 1.614 177.474 175.800 0.099 0.000 1.480 12 F CA 2.040 59.997 58.000 -0.072 0.000 1.923 12 F CB -1.440 37.571 39.000 0.019 0.000 0.481 12 F HN 0.625 nan 8.300 nan 0.000 0.259 13 A N 0.713 123.606 122.820 0.121 0.000 2.251 13 A HA 0.421 4.711 4.320 -0.050 0.000 0.209 13 A C 2.069 179.682 177.584 0.048 0.000 1.187 13 A CA 1.267 53.328 52.037 0.040 0.000 0.823 13 A CB -1.271 17.562 19.000 -0.279 0.000 0.846 13 A HN 1.259 nan 8.150 nan 0.000 0.486 14 G N 1.467 110.318 108.800 0.086 0.000 2.545 14 G HA2 -0.211 3.719 3.960 -0.050 0.000 0.217 14 G HA3 -0.211 3.719 3.960 -0.050 0.000 0.217 14 G C -0.236 174.714 174.900 0.083 0.000 1.218 14 G CA 1.405 46.556 45.100 0.086 0.000 0.787 14 G HN 0.458 nan 8.290 nan 0.000 0.571 15 P HA -0.108 nan 4.420 nan 0.000 0.215 15 P C 2.259 179.587 177.300 0.048 0.000 1.157 15 P CA 2.265 65.399 63.100 0.057 0.000 0.874 15 P CB -0.217 31.496 31.700 0.022 0.000 0.790 16 A N -0.282 122.580 122.820 0.069 0.000 1.877 16 A HA -0.154 4.136 4.320 -0.050 0.000 0.216 16 A C 2.321 179.905 177.584 0.000 0.000 1.186 16 A CA 2.325 54.399 52.037 0.062 0.000 0.620 16 A CB -1.633 17.454 19.000 0.145 0.000 0.822 16 A HN 0.202 nan 8.150 nan 0.000 0.443 17 A N -0.594 122.215 122.820 -0.019 0.000 1.858 17 A HA 0.004 4.294 4.320 -0.050 0.000 0.216 17 A C 2.240 179.803 177.584 -0.036 0.000 1.190 17 A CA 1.798 53.800 52.037 -0.059 0.000 0.617 17 A CB -1.120 17.841 19.000 -0.065 0.000 0.827 17 A HN 0.419 nan 8.150 nan 0.000 0.443 18 V N 0.262 120.187 119.914 0.018 0.000 2.282 18 V HA -0.273 3.817 4.120 -0.050 0.000 0.249 18 V C 2.703 178.803 176.094 0.011 0.000 1.057 18 V CA 2.359 64.686 62.300 0.044 0.000 1.032 18 V CB -0.768 31.126 31.823 0.118 0.000 0.645 18 V HN 0.542 nan 8.190 nan 0.000 0.447 19 E N 0.199 120.402 120.200 0.005 0.000 2.023 19 E HA -0.234 4.086 4.350 -0.050 0.000 0.196 19 E C 2.353 178.950 176.600 -0.005 0.000 1.003 19 E CA 1.886 58.284 56.400 -0.004 0.000 0.809 19 E CB -0.555 29.145 29.700 -0.001 0.000 0.755 19 E HN 0.544 nan 8.360 nan 0.000 0.449 20 A N 0.775 123.585 122.820 -0.016 0.000 1.902 20 A HA -0.156 4.134 4.320 -0.050 0.000 0.217 20 A C 2.209 179.783 177.584 -0.016 0.000 1.181 20 A CA 1.134 53.160 52.037 -0.019 0.000 0.623 20 A CB -0.482 18.493 19.000 -0.041 0.000 0.818 20 A HN 0.213 nan 8.150 nan 0.000 0.443 21 L N -0.577 120.606 121.223 -0.066 0.000 2.056 21 L HA -0.097 4.213 4.340 -0.050 0.000 0.207 21 L C 2.737 179.653 176.870 0.077 0.000 1.078 21 L CA 2.415 57.189 54.840 -0.110 0.000 0.749 21 L CB -1.690 40.192 42.059 -0.294 0.000 0.901 21 L HN 0.467 nan 8.230 nan 0.000 0.433 22 T N -1.826 112.757 114.554 0.050 0.000 2.777 22 T HA -0.213 4.107 4.350 -0.050 0.000 0.266 22 T C 1.867 176.609 174.700 0.070 0.000 1.040 22 T CA 1.219 63.364 62.100 0.076 0.000 1.141 22 T CB 0.135 69.025 68.868 0.037 0.000 0.868 22 T HN 0.167 nan 8.240 nan 0.000 0.444 23 Q N 0.793 120.622 119.800 0.048 0.000 2.170 23 Q HA -0.046 4.264 4.340 -0.050 0.000 0.203 23 Q C 1.600 177.638 176.000 0.062 0.000 0.976 23 Q CA 1.554 57.381 55.803 0.040 0.000 0.858 23 Q CB -0.378 28.375 28.738 0.025 0.000 0.907 23 Q HN 0.501 nan 8.270 nan 0.000 0.433 24 D N -2.330 118.134 120.400 0.107 0.000 2.340 24 D HA 0.168 4.777 4.640 -0.050 0.000 0.220 24 D C 0.655 177.040 176.300 0.142 0.000 1.039 24 D CA 0.925 55.010 54.000 0.142 0.000 0.866 24 D CB 0.409 41.337 40.800 0.215 0.000 0.913 24 D HN 0.384 nan 8.370 nan 0.000 0.523 25 G N -1.166 107.716 108.800 0.138 0.000 2.211 25 G HA2 -0.236 3.694 3.960 -0.050 0.000 0.201 25 G HA3 -0.236 3.694 3.960 -0.050 0.000 0.201 25 G C -0.101 174.826 174.900 0.046 0.000 0.997 25 G CA -0.516 44.615 45.100 0.051 0.000 0.652 25 G HN 0.225 nan 8.290 nan 0.000 0.500 26 Y N 1.488 121.790 120.300 0.003 0.000 2.300 26 Y HA 0.568 5.088 4.550 -0.050 0.000 0.328 26 Y C 1.161 177.068 175.900 0.011 0.000 1.270 26 Y CA 0.411 58.516 58.100 0.007 0.000 1.352 26 Y CB 1.096 39.560 38.460 0.008 0.000 1.286 26 Y HN -0.015 nan 8.280 nan 0.000 0.536 27 T N 2.915 117.591 114.554 0.204 0.000 2.733 27 T HA 0.390 4.710 4.350 -0.050 0.000 0.294 27 T C -0.724 174.059 174.700 0.138 0.000 0.956 27 T CA -0.603 61.570 62.100 0.123 0.000 0.987 27 T CB 0.053 68.972 68.868 0.086 0.000 0.920 27 T HN 0.294 nan 8.240 nan 0.000 0.470 28 V N 5.010 124.988 119.914 0.106 0.000 2.333 28 V HA 0.263 4.353 4.120 -0.050 0.000 0.274 28 V C 0.380 176.526 176.094 0.087 0.000 1.028 28 V CA -0.824 61.531 62.300 0.092 0.000 0.851 28 V CB 1.162 33.035 31.823 0.084 0.000 1.000 28 V HN 0.630 nan 8.190 nan 0.000 0.456 29 V N 4.913 124.867 119.914 0.067 0.000 2.455 29 V HA 0.218 4.307 4.120 -0.050 0.000 0.273 29 V C 0.230 176.377 176.094 0.089 0.000 1.045 29 V CA -0.039 62.284 62.300 0.039 0.000 0.976 29 V CB 0.917 32.763 31.823 0.039 0.000 0.993 29 V HN 1.025 nan 8.190 nan 0.000 0.475 30 C N 5.577 124.947 119.300 0.115 0.000 2.456 30 C HA 0.562 4.992 4.460 -0.050 0.000 0.325 30 C C -0.062 175.080 174.990 0.253 0.000 1.217 30 C CA -0.813 58.306 59.018 0.167 0.000 1.687 30 C CB 0.959 28.800 27.740 0.169 0.000 2.270 30 C HN 0.940 nan 8.230 nan 0.000 0.499 31 H N 1.586 120.698 119.070 0.070 0.000 2.492 31 H HA 0.695 5.221 4.556 -0.050 0.000 0.345 31 H C -1.735 173.389 175.328 -0.340 0.000 1.136 31 H CA 0.042 56.097 56.048 0.011 0.000 1.202 31 H CB 1.982 31.744 29.762 -0.000 0.000 1.524 31 H HN 0.876 nan 8.280 nan 0.000 0.506 32 D N 1.792 121.293 120.400 -1.500 0.000 2.706 32 D HA 0.386 4.996 4.640 -0.050 0.000 0.225 32 D C 0.340 176.057 176.300 -0.973 0.000 1.241 32 D CA 0.069 53.225 54.000 -1.407 0.000 0.784 32 D CB 1.516 41.191 40.800 -1.875 0.000 1.521 32 D HN 0.567 nan 8.370 nan 0.000 0.461 33 A N 1.209 123.750 122.820 -0.464 0.000 1.933 33 A HA -0.112 4.178 4.320 -0.050 0.000 0.218 33 A C 2.004 179.521 177.584 -0.112 0.000 1.175 33 A CA 2.189 54.127 52.037 -0.166 0.000 0.628 33 A CB -0.877 18.118 19.000 -0.009 0.000 0.814 33 A HN 0.666 nan 8.150 nan 0.000 0.444 34 S N -0.805 114.809 115.700 -0.143 0.000 2.469 34 S HA -0.062 4.378 4.470 -0.050 0.000 0.238 34 S C 1.615 176.308 174.600 0.154 0.000 0.998 34 S CA 0.845 59.046 58.200 0.002 0.000 0.957 34 S CB -0.981 62.234 63.200 0.026 0.000 0.764 34 S HN 0.563 nan 8.310 nan 0.000 0.514 35 F N 1.592 121.480 119.950 -0.103 0.000 2.641 35 F HA 0.069 4.566 4.527 -0.049 0.000 0.298 35 F C 2.678 178.451 175.800 -0.044 0.000 1.146 35 F CA 0.036 57.975 58.000 -0.101 0.000 1.464 35 F CB -0.254 38.641 39.000 -0.176 0.000 1.101 35 F HN 0.367 nan 8.300 nan 0.000 0.585 36 A N -0.880 122.029 122.820 0.150 0.000 2.070 36 A HA -0.191 4.099 4.320 -0.050 0.000 0.220 36 A C 0.920 178.555 177.584 0.085 0.000 1.159 36 A CA 0.949 53.047 52.037 0.100 0.000 0.656 36 A CB -0.413 18.632 19.000 0.076 0.000 0.800 36 A HN 0.156 nan 8.150 nan 0.000 0.453 37 D N -0.206 120.253 120.400 0.098 0.000 2.380 37 D HA 0.504 5.114 4.640 -0.050 0.000 0.230 37 D C 1.246 177.580 176.300 0.057 0.000 1.154 37 D CA 0.498 54.542 54.000 0.074 0.000 0.859 37 D CB 1.304 42.152 40.800 0.081 0.000 1.045 37 D HN 0.128 nan 8.370 nan 0.000 0.495 38 A N 4.058 126.899 122.820 0.035 0.000 1.958 38 A HA -0.211 4.079 4.320 -0.050 0.000 0.221 38 A C 2.069 179.656 177.584 0.006 0.000 1.178 38 A CA 2.149 54.193 52.037 0.012 0.000 0.642 38 A CB -0.362 18.646 19.000 0.013 0.000 0.816 38 A HN 0.641 nan 8.150 nan 0.000 0.453 39 A N -0.773 122.060 122.820 0.023 0.000 1.930 39 A HA -0.103 4.187 4.320 -0.050 0.000 0.217 39 A C 1.937 179.542 177.584 0.036 0.000 1.175 39 A CA 1.526 53.578 52.037 0.024 0.000 0.627 39 A CB -0.347 18.671 19.000 0.030 0.000 0.815 39 A HN 0.472 nan 8.150 nan 0.000 0.443 40 E N 0.113 120.351 120.200 0.063 0.000 2.150 40 E HA -0.140 4.180 4.350 -0.050 0.000 0.193 40 E C 2.191 178.818 176.600 0.045 0.000 0.985 40 E CA 0.780 57.249 56.400 0.116 0.000 0.814 40 E CB -0.318 29.504 29.700 0.203 0.000 0.752 40 E HN 0.599 nan 8.360 nan 0.000 0.466 41 R N 0.581 121.022 120.500 -0.099 0.000 2.075 41 R HA -0.123 4.187 4.340 -0.050 0.000 0.232 41 R C 2.469 178.676 176.300 -0.155 0.000 1.126 41 R CA 1.282 57.171 56.100 -0.352 0.000 0.963 41 R CB -0.275 29.839 30.300 -0.310 0.000 0.858 41 R HN 0.224 nan 8.270 nan 0.000 0.435 42 Q N 0.683 120.445 119.800 -0.065 0.000 2.124 42 Q HA -0.203 4.107 4.340 -0.050 0.000 0.202 42 Q C 2.432 178.432 176.000 -0.001 0.000 0.977 42 Q CA 2.048 57.833 55.803 -0.029 0.000 0.850 42 Q CB 0.023 28.752 28.738 -0.015 0.000 0.901 42 Q HN 0.303 nan 8.270 nan 0.000 0.429 43 R N 0.209 120.728 120.500 0.031 0.000 2.066 43 R HA -0.142 4.168 4.340 -0.050 0.000 0.232 43 R C 1.834 178.171 176.300 0.062 0.000 1.131 43 R CA 1.509 57.636 56.100 0.046 0.000 0.955 43 R CB -1.798 28.544 30.300 0.069 0.000 0.851 43 R HN 0.518 nan 8.270 nan 0.000 0.432 44 F N 1.840 121.765 119.950 -0.041 0.000 2.095 44 F HA -0.159 4.338 4.527 -0.051 0.000 0.298 44 F C 2.322 178.086 175.800 -0.061 0.000 1.104 44 F CA 2.274 60.262 58.000 -0.021 0.000 1.232 44 F CB 0.004 38.994 39.000 -0.017 0.000 0.987 44 F HN 0.394 nan 8.300 nan 0.000 0.475 45 E N -0.059 120.192 120.200 0.085 0.000 2.051 45 E HA -0.228 4.092 4.350 -0.050 0.000 0.192 45 E C 2.541 179.095 176.600 -0.077 0.000 0.991 45 E CA 1.299 57.697 56.400 -0.005 0.000 0.799 45 E CB -0.584 29.111 29.700 -0.008 0.000 0.748 45 E HN 0.617 nan 8.360 nan 0.000 0.449 46 S N 1.100 116.766 115.700 -0.057 0.000 2.368 46 S HA -0.216 4.224 4.470 -0.050 0.000 0.225 46 S C 2.119 176.665 174.600 -0.091 0.000 1.030 46 S CA 1.976 60.141 58.200 -0.058 0.000 0.999 46 S CB -0.744 62.434 63.200 -0.035 0.000 0.844 46 S HN 0.357 nan 8.310 nan 0.000 0.459 47 E N 0.567 120.690 120.200 -0.128 0.000 2.427 47 E HA 0.084 4.404 4.350 -0.050 0.000 0.196 47 E C 0.444 176.896 176.600 -0.246 0.000 1.028 47 E CA 0.775 57.076 56.400 -0.166 0.000 0.864 47 E CB -0.553 29.050 29.700 -0.160 0.000 0.813 47 E HN 0.798 nan 8.360 nan 0.000 0.514 48 N N 0.844 119.355 118.700 -0.315 0.000 2.791 48 N HA 0.217 4.927 4.740 -0.050 0.000 0.265 48 N C -3.012 172.394 175.510 -0.174 0.000 1.580 48 N CA -1.355 51.499 53.050 -0.326 0.000 0.809 48 N CB 1.867 39.959 38.487 -0.658 0.000 1.178 48 N HN 0.140 nan 8.380 nan 0.000 0.499 49 P HA 0.013 nan 4.420 nan 0.000 0.263 49 P C 0.872 178.151 177.300 -0.034 0.000 1.175 49 P CA 1.090 64.155 63.100 -0.059 0.000 0.761 49 P CB 0.695 32.368 31.700 -0.045 0.000 0.794 50 G N 1.255 110.048 108.800 -0.012 0.000 2.157 50 G HA2 -0.166 3.763 3.960 -0.050 0.000 0.239 50 G HA3 -0.166 3.763 3.960 -0.050 0.000 0.239 50 G C 0.156 175.074 174.900 0.030 0.000 0.982 50 G CA 0.264 45.372 45.100 0.013 0.000 0.650 50 G HN 0.948 nan 8.290 nan 0.000 0.527 51 T N -1.467 113.103 114.554 0.026 0.000 2.924 51 T HA 0.802 5.122 4.350 -0.050 0.000 0.291 51 T C -0.370 174.348 174.700 0.029 0.000 1.045 51 T CA -0.940 61.204 62.100 0.073 0.000 1.015 51 T CB 2.706 71.687 68.868 0.189 0.000 1.103 51 T HN 0.626 nan 8.240 nan 0.000 0.496 52 I N 1.414 121.980 120.570 -0.007 0.000 2.468 52 I HA 0.553 4.692 4.170 -0.050 0.000 0.285 52 I C -0.026 175.997 176.117 -0.157 0.000 1.039 52 I CA -1.250 59.961 61.300 -0.149 0.000 1.074 52 I CB 1.784 39.567 38.000 -0.362 0.000 1.228 52 I HN 0.954 nan 8.210 nan 0.000 0.436 53 A N 7.840 130.517 122.820 -0.239 0.000 2.276 53 A HA 0.720 5.009 4.320 -0.050 0.000 0.300 53 A C -0.427 176.999 177.584 -0.263 0.000 1.235 53 A CA -0.388 51.373 52.037 -0.459 0.000 0.867 53 A CB 0.385 18.700 19.000 -1.143 0.000 1.137 53 A HN 0.704 nan 8.150 nan 0.000 0.527 54 L N 2.418 123.622 121.223 -0.032 0.000 2.326 54 L HA 0.379 4.688 4.340 -0.050 0.000 0.278 54 L C 1.510 178.464 176.870 0.140 0.000 1.092 54 L CA -0.323 54.571 54.840 0.090 0.000 0.810 54 L CB 1.460 43.620 42.059 0.168 0.000 1.153 54 L HN 0.857 nan 8.230 nan 0.000 0.439 55 A N 1.869 124.754 122.820 0.107 0.000 1.975 55 A HA -0.050 4.240 4.320 -0.050 0.000 0.215 55 A C 0.993 178.661 177.584 0.140 0.000 1.170 55 A CA 0.250 52.355 52.037 0.114 0.000 0.656 55 A CB -0.217 18.829 19.000 0.076 0.000 0.821 55 A HN 0.753 nan 8.150 nan 0.000 0.449 56 E N 0.558 120.844 120.200 0.143 0.000 2.652 56 E HA -0.041 4.279 4.350 -0.050 0.000 0.255 56 E C 0.631 177.362 176.600 0.217 0.000 0.952 56 E CA 0.492 56.979 56.400 0.145 0.000 0.947 56 E CB 0.330 30.104 29.700 0.123 0.000 0.912 56 E HN 0.385 nan 8.360 nan 0.000 0.489 57 Q N 2.305 122.215 119.800 0.183 0.000 2.350 57 Q HA 0.105 4.415 4.340 -0.050 0.000 0.225 57 Q C 0.053 176.174 176.000 0.202 0.000 0.878 57 Q CA 0.709 56.658 55.803 0.244 0.000 0.935 57 Q CB 0.231 29.076 28.738 0.177 0.000 1.099 57 Q HN 0.478 nan 8.270 nan 0.000 0.527 58 K N 3.248 123.695 120.400 0.078 0.000 2.258 58 K HA 0.228 4.518 4.320 -0.050 0.000 0.284 58 K C -1.935 174.536 176.600 -0.214 0.000 1.051 58 K CA -1.432 54.837 56.287 -0.029 0.000 0.923 58 K CB 0.015 32.500 32.500 -0.026 0.000 1.046 58 K HN -0.130 nan 8.250 nan 0.000 0.474 59 P HA -0.280 nan 4.420 nan 0.000 0.217 59 P C 0.200 177.231 177.300 -0.448 0.000 1.151 59 P CA 1.651 64.176 63.100 -0.958 0.000 0.849 59 P CB 0.312 31.029 31.700 -1.638 0.000 0.787 60 E N -0.681 119.352 120.200 -0.278 0.000 2.481 60 E HA -0.006 4.314 4.350 -0.050 0.000 0.195 60 E C 1.848 178.388 176.600 -0.100 0.000 1.047 60 E CA 0.494 56.800 56.400 -0.156 0.000 0.867 60 E CB -0.486 29.152 29.700 -0.104 0.000 0.858 60 E HN 0.323 nan 8.360 nan 0.000 0.513 61 R N 0.042 120.486 120.500 -0.093 0.000 2.437 61 R HA 0.297 4.607 4.340 -0.050 0.000 0.257 61 R C 1.561 177.847 176.300 -0.024 0.000 0.927 61 R CA -0.092 55.983 56.100 -0.042 0.000 1.078 61 R CB 0.184 30.473 30.300 -0.018 0.000 1.161 61 R HN 0.200 nan 8.270 nan 0.000 0.529 62 L N 0.333 121.524 121.223 -0.054 0.000 2.083 62 L HA -0.160 4.150 4.340 -0.050 0.000 0.209 62 L C 2.227 179.102 176.870 0.008 0.000 1.083 62 L CA 1.280 56.109 54.840 -0.018 0.000 0.752 62 L CB -0.435 41.580 42.059 -0.074 0.000 0.899 62 L HN -0.015 nan 8.230 nan 0.000 0.433 63 V N -0.190 119.717 119.914 -0.013 0.000 2.343 63 V HA -0.285 3.805 4.120 -0.050 0.000 0.247 63 V C 2.124 178.229 176.094 0.019 0.000 1.051 63 V CA 1.872 64.175 62.300 0.005 0.000 1.036 63 V CB -0.438 31.381 31.823 -0.006 0.000 0.654 63 V HN 0.453 nan 8.190 nan 0.000 0.451 64 D N 0.214 120.620 120.400 0.010 0.000 2.144 64 D HA -0.094 4.515 4.640 -0.050 0.000 0.200 64 D C 2.185 178.499 176.300 0.023 0.000 0.978 64 D CA 1.521 55.528 54.000 0.011 0.000 0.833 64 D CB -0.073 40.728 40.800 0.001 0.000 0.961 64 D HN 0.461 nan 8.370 nan 0.000 0.470 65 A N 0.459 123.306 122.820 0.044 0.000 1.969 65 A HA -0.106 4.184 4.320 -0.050 0.000 0.218 65 A C 2.357 180.026 177.584 0.142 0.000 1.169 65 A CA 1.533 53.617 52.037 0.079 0.000 0.635 65 A CB -0.626 18.435 19.000 0.102 0.000 0.810 65 A HN 0.139 nan 8.150 nan 0.000 0.445 66 T N 0.037 114.671 114.554 0.135 0.000 2.857 66 T HA -0.042 4.278 4.350 -0.050 0.000 0.266 66 T C 1.407 176.202 174.700 0.158 0.000 1.048 66 T CA 0.978 63.190 62.100 0.187 0.000 1.139 66 T CB -0.214 68.723 68.868 0.116 0.000 0.874 66 T HN 0.179 nan 8.240 nan 0.000 0.455 67 L N 1.725 122.992 121.223 0.073 0.000 2.622 67 L HA 0.120 4.429 4.340 -0.050 0.000 0.233 67 L C 2.661 179.520 176.870 -0.019 0.000 1.156 67 L CA 1.012 55.873 54.840 0.034 0.000 0.866 67 L CB -1.452 40.618 42.059 0.019 0.000 0.980 67 L HN 0.380 nan 8.230 nan 0.000 0.448 68 Q N -2.193 117.556 119.800 -0.084 0.000 2.424 68 Q HA -0.035 4.275 4.340 -0.050 0.000 0.204 68 Q C 1.449 177.214 176.000 -0.393 0.000 0.933 68 Q CA 1.077 56.737 55.803 -0.238 0.000 0.929 68 Q CB -0.847 27.706 28.738 -0.308 0.000 1.037 68 Q HN 0.663 nan 8.270 nan 0.000 0.511 69 H N -1.634 117.449 119.070 0.021 0.000 2.652 69 H HA 0.530 5.055 4.556 -0.050 0.000 0.274 69 H C 0.803 176.145 175.328 0.023 0.000 1.021 69 H CA 0.334 56.396 56.048 0.023 0.000 1.187 69 H CB 1.500 31.280 29.762 0.030 0.000 1.505 69 H HN 0.581 nan 8.280 nan 0.000 0.530 70 G N -0.856 107.988 108.800 0.074 0.000 2.550 70 G HA2 0.085 4.015 3.960 -0.050 0.000 0.293 70 G HA3 0.085 4.015 3.960 -0.050 0.000 0.293 70 G C -0.218 174.701 174.900 0.031 0.000 1.402 70 G CA -0.511 44.624 45.100 0.057 0.000 0.784 70 G HN -0.009 nan 8.290 nan 0.000 0.482 71 E N -0.718 119.497 120.200 0.026 0.000 2.170 71 E HA 0.365 4.685 4.350 -0.050 0.000 0.191 71 E C 0.997 177.609 176.600 0.021 0.000 0.981 71 E CA 1.176 57.586 56.400 0.016 0.000 0.830 71 E CB 0.749 30.455 29.700 0.011 0.000 0.775 71 E HN 0.813 nan 8.360 nan 0.000 0.470 72 A N 0.059 122.897 122.820 0.031 0.000 2.586 72 A HA 0.613 4.903 4.320 -0.050 0.000 0.290 72 A C -1.359 176.255 177.584 0.050 0.000 1.086 72 A CA -0.690 51.367 52.037 0.034 0.000 0.665 72 A CB 0.823 19.839 19.000 0.026 0.000 1.279 72 A HN 0.028 nan 8.150 nan 0.000 0.423 73 I N 1.001 121.602 120.570 0.052 0.000 2.362 73 I HA 0.253 4.393 4.170 -0.050 0.000 0.289 73 I C 0.557 176.719 176.117 0.074 0.000 0.994 73 I CA -0.103 61.237 61.300 0.067 0.000 1.158 73 I CB 1.793 39.826 38.000 0.054 0.000 1.315 73 I HN 0.990 nan 8.210 nan 0.000 0.451 74 D N 3.449 123.916 120.400 0.111 0.000 2.213 74 D HA -0.015 4.595 4.640 -0.050 0.000 0.205 74 D C 0.016 176.391 176.300 0.126 0.000 0.961 74 D CA 1.113 55.191 54.000 0.130 0.000 0.853 74 D CB 0.563 41.482 40.800 0.200 0.000 0.967 74 D HN 0.491 nan 8.370 nan 0.000 0.496 75 T N -0.094 114.522 114.554 0.104 0.000 3.105 75 T HA 0.397 4.717 4.350 -0.050 0.000 0.321 75 T C -0.864 173.822 174.700 -0.023 0.000 1.135 75 T CA -0.607 61.509 62.100 0.027 0.000 1.053 75 T CB 1.566 70.403 68.868 -0.050 0.000 1.133 75 T HN -0.054 nan 8.240 nan 0.000 0.463 76 I N 2.507 123.048 120.570 -0.048 0.000 2.441 76 I HA 0.580 4.719 4.170 -0.050 0.000 0.295 76 I C -0.527 175.506 176.117 -0.140 0.000 0.994 76 I CA -1.169 60.080 61.300 -0.085 0.000 1.144 76 I CB 2.055 39.995 38.000 -0.100 0.000 1.314 76 I HN 0.264 nan 8.210 nan 0.000 0.445 77 V N 4.487 124.326 119.914 -0.126 0.000 2.326 77 V HA 0.177 4.267 4.120 -0.050 0.000 0.281 77 V C 0.240 176.266 176.094 -0.113 0.000 1.015 77 V CA -0.454 61.764 62.300 -0.136 0.000 0.823 77 V CB 1.327 33.090 31.823 -0.100 0.000 1.009 77 V HN 0.770 nan 8.190 nan 0.000 0.436 78 S N 4.255 119.827 115.700 -0.214 0.000 2.681 78 S HA 0.168 4.608 4.470 -0.050 0.000 0.313 78 S C 0.496 175.156 174.600 0.100 0.000 1.137 78 S CA -0.490 57.663 58.200 -0.079 0.000 1.045 78 S CB -0.521 62.510 63.200 -0.282 0.000 1.208 78 S HN 0.787 nan 8.310 nan 0.000 0.523 79 N N 4.614 123.419 118.700 0.177 0.000 3.331 79 N HA 0.092 4.802 4.740 -0.050 0.000 0.303 79 N C -0.900 174.905 175.510 0.491 0.000 1.326 79 N CA -0.435 52.770 53.050 0.258 0.000 1.207 79 N CB 0.095 38.690 38.487 0.180 0.000 1.477 79 N HN 0.498 nan 8.380 nan 0.000 0.541 80 D N 1.790 122.470 120.400 0.467 0.000 2.390 80 D HA 0.066 4.676 4.640 -0.050 0.000 0.249 80 D C -0.129 176.420 176.300 0.414 0.000 1.144 80 D CA 0.535 54.768 54.000 0.387 0.000 0.880 80 D CB 0.632 41.615 40.800 0.306 0.000 1.182 80 D HN 0.582 nan 8.370 nan 0.000 0.451 81 Y N -0.070 120.166 120.300 -0.107 0.000 2.689 81 Y HA 0.689 5.208 4.550 -0.052 0.000 0.333 81 Y C -1.960 173.808 175.900 -0.220 0.000 1.190 81 Y CA -1.379 56.633 58.100 -0.146 0.000 1.063 81 Y CB 1.294 39.577 38.460 -0.295 0.000 1.294 81 Y HN 0.214 nan 8.280 nan 0.000 0.466 82 I N 3.242 123.630 120.570 -0.304 0.000 2.656 82 I HA 0.535 4.675 4.170 -0.050 0.000 0.292 82 I C -2.733 173.312 176.117 -0.120 0.000 1.144 82 I CA -2.794 58.253 61.300 -0.422 0.000 1.038 82 I CB 2.717 40.637 38.000 -0.134 0.000 1.244 82 I HN 0.537 nan 8.210 nan 0.000 0.420 83 P HA 0.122 nan 4.420 nan 0.000 0.269 83 P C -0.752 176.509 177.300 -0.065 0.000 1.209 83 P CA -0.241 62.834 63.100 -0.041 0.000 0.776 83 P CB 0.653 32.334 31.700 -0.033 0.000 0.876 84 R N 2.969 123.418 120.500 -0.086 0.000 2.594 84 R HA 0.153 4.463 4.340 -0.050 0.000 0.272 84 R C -1.112 175.140 176.300 -0.080 0.000 1.074 84 R CA -1.048 55.007 56.100 -0.075 0.000 1.105 84 R CB 0.133 30.376 30.300 -0.096 0.000 1.008 84 R HN 0.450 nan 8.270 nan 0.000 0.472 85 P HA 0.083 nan 4.420 nan 0.000 0.249 85 P C 0.430 177.669 177.300 -0.102 0.000 1.583 85 P CA 0.214 63.255 63.100 -0.098 0.000 0.988 85 P CB 0.390 32.035 31.700 -0.091 0.000 1.530 86 M N 0.855 120.398 119.600 -0.095 0.000 2.374 86 M HA -0.118 4.332 4.480 -0.050 0.000 0.264 86 M C 1.810 178.032 176.300 -0.130 0.000 1.067 86 M CA 1.276 56.521 55.300 -0.091 0.000 1.103 86 M CB -0.463 32.089 32.600 -0.079 0.000 1.402 86 M HN 0.089 nan 8.290 nan 0.000 0.444 87 N N 0.615 119.166 118.700 -0.249 0.000 2.364 87 N HA -0.184 4.526 4.740 -0.050 0.000 0.183 87 N C 1.108 176.413 175.510 -0.341 0.000 1.022 87 N CA 1.072 53.763 53.050 -0.598 0.000 0.883 87 N CB -0.446 37.352 38.487 -1.149 0.000 0.965 87 N HN 0.387 nan 8.380 nan 0.000 0.438 88 R N 0.147 120.539 120.500 -0.179 0.000 2.426 88 R HA 0.343 4.653 4.340 -0.050 0.000 0.263 88 R C 0.007 176.297 176.300 -0.016 0.000 0.961 88 R CA -0.365 55.704 56.100 -0.050 0.000 1.086 88 R CB 0.127 30.386 30.300 -0.067 0.000 1.186 88 R HN 0.149 nan 8.270 nan 0.000 0.537 89 L N 3.624 124.830 121.223 -0.029 0.000 2.559 89 L HA 0.028 4.338 4.340 -0.050 0.000 0.274 89 L C -1.669 175.211 176.870 0.016 0.000 1.205 89 L CA -1.035 53.801 54.840 -0.007 0.000 0.907 89 L CB 0.172 42.227 42.059 -0.006 0.000 1.153 89 L HN -0.040 nan 8.230 nan 0.000 0.490 90 P HA 0.107 nan 4.420 nan 0.000 0.289 90 P C 0.644 177.961 177.300 0.028 0.000 1.299 90 P CA -0.505 62.612 63.100 0.028 0.000 0.766 90 P CB 1.270 32.984 31.700 0.025 0.000 1.226 91 L N -1.129 120.111 121.223 0.029 0.000 2.084 91 L HA 0.057 4.367 4.340 -0.050 0.000 0.202 91 L C 1.387 178.272 176.870 0.025 0.000 1.074 91 L CA 1.147 56.005 54.840 0.030 0.000 0.757 91 L CB -0.552 41.524 42.059 0.029 0.000 0.918 91 L HN 0.403 nan 8.230 nan 0.000 0.444 92 E N -0.366 119.847 120.200 0.021 0.000 2.360 92 E HA 0.187 4.507 4.350 -0.050 0.000 0.269 92 E C 0.806 177.415 176.600 0.014 0.000 1.022 92 E CA 0.604 57.014 56.400 0.017 0.000 0.887 92 E CB 0.697 30.405 29.700 0.014 0.000 0.990 92 E HN 0.391 nan 8.360 nan 0.000 0.426 93 G N 3.100 111.908 108.800 0.013 0.000 2.253 93 G HA2 -0.292 3.638 3.960 -0.050 0.000 0.251 93 G HA3 -0.292 3.638 3.960 -0.050 0.000 0.251 93 G C 0.517 175.423 174.900 0.010 0.000 0.998 93 G CA 0.323 45.429 45.100 0.010 0.000 0.621 93 G HN 0.545 nan 8.290 nan 0.000 0.524 94 T N 2.734 117.297 114.554 0.014 0.000 2.834 94 T HA 0.491 4.811 4.350 -0.050 0.000 0.298 94 T C 1.038 175.749 174.700 0.019 0.000 0.966 94 T CA 0.553 62.663 62.100 0.016 0.000 1.141 94 T CB 1.094 69.974 68.868 0.021 0.000 0.905 94 T HN 1.225 nan 8.240 nan 0.000 0.535 95 S N 2.547 118.256 115.700 0.015 0.000 2.566 95 S HA 0.023 4.463 4.470 -0.050 0.000 0.280 95 S C 1.328 175.943 174.600 0.025 0.000 1.343 95 S CA -0.624 57.586 58.200 0.017 0.000 1.036 95 S CB 0.681 63.888 63.200 0.012 0.000 0.866 95 S HN 0.847 nan 8.310 nan 0.000 0.526 96 E N 1.740 121.955 120.200 0.024 0.000 2.153 96 E HA -0.157 4.163 4.350 -0.050 0.000 0.194 96 E C 2.092 178.714 176.600 0.037 0.000 0.988 96 E CA 1.108 57.526 56.400 0.030 0.000 0.811 96 E CB -0.566 29.146 29.700 0.020 0.000 0.746 96 E HN 0.864 nan 8.360 nan 0.000 0.466 97 A N 1.166 124.002 122.820 0.027 0.000 1.933 97 A HA -0.199 4.091 4.320 -0.050 0.000 0.218 97 A C 1.776 179.380 177.584 0.033 0.000 1.175 97 A CA 1.800 53.853 52.037 0.027 0.000 0.628 97 A CB -0.413 18.597 19.000 0.017 0.000 0.814 97 A HN 0.254 nan 8.150 nan 0.000 0.444 98 D N -0.183 120.234 120.400 0.028 0.000 2.178 98 D HA -0.052 4.558 4.640 -0.050 0.000 0.202 98 D C 1.782 178.111 176.300 0.047 0.000 0.974 98 D CA 0.813 54.827 54.000 0.023 0.000 0.841 98 D CB -0.257 40.550 40.800 0.011 0.000 0.953 98 D HN 0.529 nan 8.370 nan 0.000 0.478 99 I N 0.549 121.164 120.570 0.075 0.000 2.252 99 I HA -0.213 3.927 4.170 -0.050 0.000 0.245 99 I C 2.410 178.658 176.117 0.218 0.000 1.102 99 I CA 0.970 62.354 61.300 0.141 0.000 1.385 99 I CB -0.055 38.033 38.000 0.147 0.000 1.064 99 I HN -0.112 nan 8.210 nan 0.000 0.414 100 R N 0.095 120.685 120.500 0.151 0.000 2.096 100 R HA -0.213 4.097 4.340 -0.050 0.000 0.235 100 R C 2.277 178.666 176.300 0.149 0.000 1.127 100 R CA 1.221 57.416 56.100 0.157 0.000 0.968 100 R CB -0.293 30.056 30.300 0.082 0.000 0.861 100 R HN 0.271 nan 8.270 nan 0.000 0.440 101 Q N 0.729 120.580 119.800 0.086 0.000 2.172 101 Q HA -0.101 4.208 4.340 -0.050 0.000 0.200 101 Q C 1.907 177.918 176.000 0.017 0.000 0.964 101 Q CA 1.348 57.176 55.803 0.041 0.000 0.855 101 Q CB -0.032 28.708 28.738 0.003 0.000 0.918 101 Q HN 0.139 nan 8.270 nan 0.000 0.444 102 M N -0.857 118.751 119.600 0.012 0.000 2.067 102 M HA -0.076 4.374 4.480 -0.050 0.000 0.260 102 M C 1.296 177.504 176.300 -0.153 0.000 1.069 102 M CA 1.674 56.921 55.300 -0.088 0.000 1.117 102 M CB -0.350 32.166 32.600 -0.140 0.000 1.334 102 M HN 0.289 nan 8.290 nan 0.000 0.407 103 F N -0.043 119.915 119.950 0.013 0.000 2.134 103 F HA -0.168 4.327 4.527 -0.053 0.000 0.299 103 F C 2.423 178.244 175.800 0.035 0.000 1.097 103 F CA 1.664 59.674 58.000 0.017 0.000 1.264 103 F CB -0.746 38.262 39.000 0.013 0.000 1.001 103 F HN 0.209 nan 8.300 nan 0.000 0.479 104 E N 0.655 120.972 120.200 0.196 0.000 2.049 104 E HA -0.233 4.086 4.350 -0.050 0.000 0.198 104 E C 2.210 178.897 176.600 0.146 0.000 1.007 104 E CA 1.680 58.175 56.400 0.157 0.000 0.809 104 E CB -0.475 29.295 29.700 0.117 0.000 0.749 104 E HN 0.256 nan 8.360 nan 0.000 0.450 105 A N -0.174 122.671 122.820 0.042 0.000 1.898 105 A HA -0.049 4.241 4.320 -0.050 0.000 0.216 105 A C 2.147 179.720 177.584 -0.018 0.000 1.181 105 A CA 1.444 53.447 52.037 -0.056 0.000 0.620 105 A CB -0.401 18.478 19.000 -0.201 0.000 0.819 105 A HN 0.315 nan 8.150 nan 0.000 0.442 106 L N -1.214 119.999 121.223 -0.017 0.000 2.585 106 L HA 0.157 4.467 4.340 -0.050 0.000 0.226 106 L C 1.658 178.561 176.870 0.056 0.000 1.113 106 L CA 0.577 55.414 54.840 -0.003 0.000 0.876 106 L CB 0.330 42.312 42.059 -0.128 0.000 1.072 106 L HN 0.307 nan 8.230 nan 0.000 0.468 107 S N -0.961 114.803 115.700 0.108 0.000 3.171 107 S HA 0.216 4.656 4.470 -0.050 0.000 0.258 107 S C 1.667 176.370 174.600 0.172 0.000 1.083 107 S CA -0.252 58.032 58.200 0.140 0.000 0.801 107 S CB 0.466 63.794 63.200 0.212 0.000 0.831 107 S HN 0.022 nan 8.310 nan 0.000 0.462 108 I N 1.789 122.478 120.570 0.197 0.000 2.233 108 I HA 0.007 4.147 4.170 -0.050 0.000 0.243 108 I C 2.074 178.307 176.117 0.194 0.000 1.093 108 I CA 1.273 62.674 61.300 0.168 0.000 1.380 108 I CB -1.139 36.953 38.000 0.153 0.000 1.067 108 I HN 0.211 nan 8.210 nan 0.000 0.413 109 F N 3.639 123.641 119.950 0.087 0.000 2.065 109 F HA -0.159 4.337 4.527 -0.052 0.000 0.298 109 F C -0.365 175.499 175.800 0.107 0.000 1.112 109 F CA 2.205 60.255 58.000 0.084 0.000 1.212 109 F CB -1.732 37.330 39.000 0.103 0.000 0.975 109 F HN 0.026 nan 8.300 nan 0.000 0.476 110 P HA -0.191 nan 4.420 nan 0.000 0.216 110 P C 2.108 179.589 177.300 0.302 0.000 1.150 110 P CA 1.900 65.277 63.100 0.462 0.000 0.837 110 P CB -0.236 31.775 31.700 0.518 0.000 0.786 111 I N -0.706 119.964 120.570 0.168 0.000 2.179 111 I HA -0.218 3.922 4.170 -0.050 0.000 0.242 111 I C 2.656 178.807 176.117 0.056 0.000 1.088 111 I CA 1.212 62.566 61.300 0.091 0.000 1.357 111 I CB -0.577 37.454 38.000 0.052 0.000 1.051 111 I HN -0.162 nan 8.210 nan 0.000 0.409 112 L N -0.072 121.156 121.223 0.008 0.000 2.046 112 L HA -0.239 4.071 4.340 -0.050 0.000 0.208 112 L C 2.527 179.344 176.870 -0.087 0.000 1.077 112 L CA 1.083 55.886 54.840 -0.061 0.000 0.747 112 L CB -0.548 41.432 42.059 -0.131 0.000 0.896 112 L HN 0.352 nan 8.230 nan 0.000 0.432 113 L N -0.062 121.092 121.223 -0.114 0.000 1.994 113 L HA -0.240 4.070 4.340 -0.050 0.000 0.208 113 L C 2.580 179.455 176.870 0.008 0.000 1.071 113 L CA 1.650 56.428 54.840 -0.103 0.000 0.745 113 L CB -0.375 41.632 42.059 -0.087 0.000 0.892 113 L HN 0.304 nan 8.230 nan 0.000 0.431 114 L N 0.325 121.616 121.223 0.114 0.000 2.042 114 L HA -0.295 4.015 4.340 -0.050 0.000 0.210 114 L C 2.467 179.383 176.870 0.077 0.000 1.076 114 L CA 2.087 57.018 54.840 0.151 0.000 0.749 114 L CB -1.054 41.192 42.059 0.311 0.000 0.893 114 L HN 0.556 nan 8.230 nan 0.000 0.432 115 Q N -0.319 119.511 119.800 0.050 0.000 2.096 115 Q HA -0.222 4.087 4.340 -0.050 0.000 0.204 115 Q C 2.254 178.259 176.000 0.009 0.000 0.982 115 Q CA 2.704 58.521 55.803 0.023 0.000 0.850 115 Q CB 0.012 28.755 28.738 0.009 0.000 0.901 115 Q HN 0.732 nan 8.270 nan 0.000 0.422 116 S N -0.763 114.934 115.700 -0.006 0.000 2.453 116 S HA 0.027 4.467 4.470 -0.050 0.000 0.231 116 S C 1.828 176.425 174.600 -0.005 0.000 1.005 116 S CA 0.693 58.883 58.200 -0.016 0.000 0.949 116 S CB -0.040 63.136 63.200 -0.041 0.000 0.774 116 S HN 0.449 nan 8.310 nan 0.000 0.510 117 A N 1.125 123.949 122.820 0.006 0.000 2.169 117 A HA 0.389 4.678 4.320 -0.050 0.000 0.212 117 A C 1.956 179.552 177.584 0.020 0.000 1.153 117 A CA 0.201 52.245 52.037 0.012 0.000 0.756 117 A CB -0.589 18.419 19.000 0.014 0.000 0.813 117 A HN 0.572 nan 8.150 nan 0.000 0.471 118 I N -0.159 120.425 120.570 0.023 0.000 2.113 118 I HA -0.299 3.841 4.170 -0.050 0.000 0.238 118 I C 3.025 179.152 176.117 0.016 0.000 1.070 118 I CA 1.248 62.562 61.300 0.023 0.000 1.332 118 I CB -0.517 37.497 38.000 0.023 0.000 1.044 118 I HN 0.371 nan 8.210 nan 0.000 0.402 119 A N 1.665 124.492 122.820 0.011 0.000 1.851 119 A HA -0.149 4.141 4.320 -0.050 0.000 0.216 119 A C 0.231 177.821 177.584 0.010 0.000 1.195 119 A CA 2.104 54.146 52.037 0.008 0.000 0.622 119 A CB -2.160 16.843 19.000 0.005 0.000 0.831 119 A HN 0.317 nan 8.150 nan 0.000 0.444 120 P HA -0.135 nan 4.420 nan 0.000 0.215 120 P C 1.379 178.689 177.300 0.016 0.000 1.153 120 P CA 0.933 64.040 63.100 0.012 0.000 0.853 120 P CB -0.180 31.526 31.700 0.011 0.000 0.788 121 L N -0.084 121.150 121.223 0.019 0.000 2.083 121 L HA -0.067 4.243 4.340 -0.050 0.000 0.209 121 L C 3.015 179.898 176.870 0.021 0.000 1.083 121 L CA 1.638 56.492 54.840 0.023 0.000 0.752 121 L CB -1.598 40.478 42.059 0.028 0.000 0.899 121 L HN -0.064 nan 8.230 nan 0.000 0.433 122 R N -0.412 120.099 120.500 0.018 0.000 2.066 122 R HA -0.126 4.184 4.340 -0.050 0.000 0.232 122 R C 2.220 178.527 176.300 0.012 0.000 1.131 122 R CA 1.374 57.483 56.100 0.015 0.000 0.955 122 R CB -0.257 30.051 30.300 0.013 0.000 0.851 122 R HN 0.284 nan 8.270 nan 0.000 0.432 123 A N 0.814 123.641 122.820 0.011 0.000 1.940 123 A HA -0.106 4.184 4.320 -0.050 0.000 0.219 123 A C 2.300 179.890 177.584 0.010 0.000 1.176 123 A CA 1.690 53.732 52.037 0.009 0.000 0.631 123 A CB -0.742 18.262 19.000 0.008 0.000 0.814 123 A HN 0.561 nan 8.150 nan 0.000 0.446 124 A N -2.163 120.664 122.820 0.013 0.000 2.168 124 A HA 0.355 4.645 4.320 -0.050 0.000 0.215 124 A C 1.971 179.563 177.584 0.014 0.000 1.152 124 A CA 1.474 53.520 52.037 0.014 0.000 0.716 124 A CB -0.806 18.206 19.000 0.019 0.000 0.794 124 A HN 1.896 nan 8.150 nan 0.000 0.465 125 G N -3.332 105.476 108.800 0.014 0.000 2.195 125 G HA2 0.327 4.257 3.960 -0.050 0.000 0.224 125 G HA3 0.327 4.257 3.960 -0.050 0.000 0.224 125 G C 1.021 175.931 174.900 0.017 0.000 0.990 125 G CA 0.329 45.437 45.100 0.013 0.000 0.639 125 G HN 2.338 nan 8.290 nan 0.000 0.514 126 G N -1.512 107.301 108.800 0.022 0.000 2.361 126 G HA2 0.690 4.620 3.960 -0.050 0.000 0.305 126 G HA3 0.690 4.620 3.960 -0.050 0.000 0.305 126 G C -0.528 174.394 174.900 0.036 0.000 1.367 126 G CA 1.265 46.382 45.100 0.027 0.000 0.951 126 G HN 2.451 nan 8.290 nan 0.000 0.615 127 A N -1.154 121.695 122.820 0.047 0.000 2.441 127 A HA 0.894 5.184 4.320 -0.050 0.000 0.295 127 A C -0.567 177.066 177.584 0.081 0.000 0.992 127 A CA 0.407 52.480 52.037 0.060 0.000 0.603 127 A CB 0.609 19.640 19.000 0.052 0.000 1.385 127 A HN 2.024 nan 8.150 nan 0.000 0.470 128 S N -0.573 115.185 115.700 0.095 0.000 2.482 128 S HA 0.698 5.138 4.470 -0.050 0.000 0.303 128 S C -0.977 173.684 174.600 0.102 0.000 1.091 128 S CA -0.504 57.789 58.200 0.155 0.000 1.057 128 S CB 1.638 64.938 63.200 0.167 0.000 1.031 128 S HN 1.145 nan 8.310 nan 0.000 0.485 129 V N 4.114 124.107 119.914 0.132 0.000 2.443 129 V HA 0.478 4.568 4.120 -0.050 0.000 0.293 129 V C -0.829 175.309 176.094 0.073 0.000 1.021 129 V CA -0.450 61.848 62.300 -0.003 0.000 0.848 129 V CB 1.231 33.037 31.823 -0.029 0.000 0.998 129 V HN 0.803 nan 8.190 nan 0.000 0.424 130 I N 5.513 126.047 120.570 -0.061 0.000 2.359 130 I HA 0.431 4.571 4.170 -0.050 0.000 0.284 130 I C -0.771 175.287 176.117 -0.098 0.000 1.018 130 I CA -0.192 61.134 61.300 0.044 0.000 1.173 130 I CB 1.000 38.987 38.000 -0.022 0.000 1.326 130 I HN 0.387 nan 8.210 nan 0.000 0.462 131 F N 6.377 126.400 119.950 0.122 0.000 2.420 131 F HA 0.341 4.840 4.527 -0.047 0.000 0.352 131 F C 0.483 176.317 175.800 0.057 0.000 1.108 131 F CA -0.613 57.448 58.000 0.102 0.000 1.162 131 F CB 0.701 39.774 39.000 0.122 0.000 1.118 131 F HN 0.193 nan 8.300 nan 0.000 0.510 132 I N 3.864 124.530 120.570 0.160 0.000 2.291 132 I HA 0.136 4.276 4.170 -0.050 0.000 0.292 132 I C 0.826 177.076 176.117 0.222 0.000 1.064 132 I CA -0.076 61.243 61.300 0.032 0.000 1.269 132 I CB 0.074 37.958 38.000 -0.193 0.000 1.418 132 I HN 0.752 nan 8.210 nan 0.000 0.485 133 T N 2.296 116.983 114.554 0.222 0.000 2.281 133 T HA 0.461 4.781 4.350 -0.050 0.000 0.180 133 T C 0.487 175.405 174.700 0.364 0.000 0.683 133 T CA -0.272 62.007 62.100 0.298 0.000 1.735 133 T CB 1.231 70.263 68.868 0.273 0.000 3.036 133 T HN 0.483 nan 8.240 nan 0.000 0.399 134 S N -1.152 114.739 115.700 0.318 0.000 2.611 134 S HA 0.417 4.856 4.470 -0.050 0.000 0.270 134 S C 0.872 175.710 174.600 0.396 0.000 1.131 134 S CA 0.153 58.552 58.200 0.331 0.000 0.826 134 S CB 1.066 64.372 63.200 0.176 0.000 1.095 134 S HN 1.007 nan 8.310 nan 0.000 0.461 135 S N 1.365 117.294 115.700 0.382 0.000 2.419 135 S HA -0.112 4.328 4.470 -0.050 0.000 0.233 135 S C 1.945 176.724 174.600 0.299 0.000 1.016 135 S CA 1.679 60.156 58.200 0.461 0.000 0.974 135 S CB -1.183 62.258 63.200 0.401 0.000 0.786 135 S HN 1.475 nan 8.310 nan 0.000 0.492 136 V N -0.155 119.869 119.914 0.184 0.000 3.078 136 V HA 0.242 4.332 4.120 -0.050 0.000 0.265 136 V C 2.272 178.351 176.094 -0.025 0.000 1.122 136 V CA 1.231 63.566 62.300 0.058 0.000 1.141 136 V CB -1.733 30.112 31.823 0.037 0.000 0.735 136 V HN 0.483 nan 8.190 nan 0.000 0.498 137 G N -0.293 108.514 108.800 0.011 0.000 2.559 137 G HA2 -0.140 3.790 3.960 -0.050 0.000 0.216 137 G HA3 -0.140 3.790 3.960 -0.050 0.000 0.216 137 G C 1.502 176.211 174.900 -0.318 0.000 1.126 137 G CA 0.937 45.987 45.100 -0.083 0.000 0.778 137 G HN 0.516 nan 8.290 nan 0.000 0.543 138 K N -0.855 119.314 120.400 -0.384 0.000 2.485 138 K HA 0.353 4.643 4.320 -0.050 0.000 0.200 138 K C 0.867 177.339 176.600 -0.214 0.000 1.344 138 K CA 1.032 57.013 56.287 -0.509 0.000 0.948 138 K CB 0.456 32.340 32.500 -1.026 0.000 1.454 138 K HN 0.183 nan 8.250 nan 0.000 0.502 139 K N 2.703 123.052 120.400 -0.085 0.000 2.323 139 K HA 0.489 4.779 4.320 -0.050 0.000 0.259 139 K C -2.777 173.826 176.600 0.004 0.000 0.947 139 K CA -2.138 54.138 56.287 -0.020 0.000 0.819 139 K CB 0.681 33.203 32.500 0.036 0.000 1.109 139 K HN 0.068 nan 8.250 nan 0.000 0.429 140 P HA 0.327 nan 4.420 nan 0.000 0.269 140 P C -0.839 176.430 177.300 -0.051 0.000 1.209 140 P CA -0.244 62.835 63.100 -0.035 0.000 0.776 140 P CB 0.752 32.429 31.700 -0.037 0.000 0.876 141 L N 1.660 122.800 121.223 -0.139 0.000 2.408 141 L HA 0.398 4.708 4.340 -0.050 0.000 0.268 141 L C 1.560 178.224 176.870 -0.343 0.000 0.986 141 L CA -0.887 53.766 54.840 -0.312 0.000 0.820 141 L CB 1.973 43.673 42.059 -0.598 0.000 1.303 141 L HN 0.342 nan 8.230 nan 0.000 0.411 142 A N 2.729 125.394 122.820 -0.259 0.000 1.892 142 A HA -0.251 4.039 4.320 -0.050 0.000 0.218 142 A C 1.682 179.230 177.584 -0.060 0.000 1.188 142 A CA 2.203 54.183 52.037 -0.095 0.000 0.631 142 A CB -0.788 18.228 19.000 0.027 0.000 0.822 142 A HN 0.842 nan 8.150 nan 0.000 0.447 143 Y N -1.420 118.893 120.300 0.023 0.000 2.583 143 Y HA 0.217 4.740 4.550 -0.044 0.000 0.293 143 Y C 0.549 176.442 175.900 -0.012 0.000 1.157 143 Y CA 0.517 58.615 58.100 -0.003 0.000 1.315 143 Y CB -0.990 37.456 38.460 -0.023 0.000 1.021 143 Y HN 0.307 nan 8.280 nan 0.000 0.536 144 N N 2.712 121.346 118.700 -0.110 0.000 2.908 144 N HA 0.169 4.879 4.740 -0.050 0.000 0.316 144 N C -2.219 173.299 175.510 0.014 0.000 1.619 144 N CA -1.296 51.759 53.050 0.009 0.000 1.045 144 N CB 0.585 39.095 38.487 0.038 0.000 1.357 144 N HN 0.198 nan 8.380 nan 0.000 0.501 145 P HA -0.012 nan 4.420 nan 0.000 0.241 145 P C 0.538 177.855 177.300 0.027 0.000 1.191 145 P CA 0.632 63.742 63.100 0.016 0.000 0.771 145 P CB 0.659 32.370 31.700 0.019 0.000 0.929 146 L N -2.651 118.593 121.223 0.034 0.000 2.519 146 L HA 0.129 4.439 4.340 -0.050 0.000 0.194 146 L C 2.682 179.525 176.870 -0.046 0.000 1.072 146 L CA 0.104 54.947 54.840 0.005 0.000 0.845 146 L CB -1.024 41.047 42.059 0.021 0.000 1.138 146 L HN -0.214 nan 8.230 nan 0.000 0.487 147 Y N 1.524 121.742 120.300 -0.137 0.000 2.139 147 Y HA -0.297 4.225 4.550 -0.047 0.000 0.282 147 Y C 2.241 178.056 175.900 -0.142 0.000 1.179 147 Y CA 1.886 59.895 58.100 -0.153 0.000 1.161 147 Y CB -0.329 38.063 38.460 -0.114 0.000 0.970 147 Y HN 0.149 nan 8.280 nan 0.000 0.511 148 G N -0.012 108.774 108.800 -0.022 0.000 2.511 148 G HA2 -0.260 3.670 3.960 -0.050 0.000 0.216 148 G HA3 -0.260 3.670 3.960 -0.050 0.000 0.216 148 G C -0.590 174.229 174.900 -0.134 0.000 1.218 148 G CA 1.189 46.232 45.100 -0.095 0.000 0.788 148 G HN 0.340 nan 8.290 nan 0.000 0.560 149 P HA -0.112 nan 4.420 nan 0.000 0.215 149 P C 2.211 179.426 177.300 -0.141 0.000 1.157 149 P CA 2.277 65.354 63.100 -0.040 0.000 0.874 149 P CB -0.179 31.568 31.700 0.079 0.000 0.790 150 A N -0.788 121.759 122.820 -0.455 0.000 1.930 150 A HA -0.174 4.115 4.320 -0.050 0.000 0.217 150 A C 2.220 179.640 177.584 -0.273 0.000 1.175 150 A CA 1.316 53.004 52.037 -0.581 0.000 0.627 150 A CB -0.790 17.699 19.000 -0.852 0.000 0.815 150 A HN -0.014 nan 8.150 nan 0.000 0.443 151 R N -0.360 119.958 120.500 -0.303 0.000 2.115 151 R HA 0.047 4.357 4.340 -0.050 0.000 0.226 151 R C 2.315 178.548 176.300 -0.111 0.000 1.100 151 R CA 1.249 57.213 56.100 -0.226 0.000 0.980 151 R CB -1.080 29.015 30.300 -0.341 0.000 0.875 151 R HN 0.517 nan 8.270 nan 0.000 0.445 152 A N 0.946 123.698 122.820 -0.113 0.000 1.969 152 A HA -0.011 4.279 4.320 -0.050 0.000 0.218 152 A C 2.310 179.860 177.584 -0.058 0.000 1.169 152 A CA 1.520 53.504 52.037 -0.088 0.000 0.635 152 A CB -0.409 18.544 19.000 -0.078 0.000 0.810 152 A HN 0.298 nan 8.150 nan 0.000 0.445 153 A N -1.046 121.761 122.820 -0.022 0.000 1.972 153 A HA -0.078 4.212 4.320 -0.050 0.000 0.219 153 A C 2.240 179.799 177.584 -0.040 0.000 1.169 153 A CA 2.240 54.283 52.037 0.010 0.000 0.635 153 A CB -0.942 18.125 19.000 0.112 0.000 0.810 153 A HN 0.408 nan 8.150 nan 0.000 0.446 154 T N -0.838 113.680 114.554 -0.060 0.000 2.978 154 T HA 0.003 4.323 4.350 -0.050 0.000 0.262 154 T C 1.809 176.405 174.700 -0.174 0.000 1.063 154 T CA 1.124 63.144 62.100 -0.133 0.000 1.140 154 T CB -0.109 68.713 68.868 -0.077 0.000 0.886 154 T HN 0.155 nan 8.240 nan 0.000 0.470 155 V N 1.863 121.736 119.914 -0.068 0.000 2.427 155 V HA -0.117 3.973 4.120 -0.050 0.000 0.248 155 V C 2.846 178.895 176.094 -0.076 0.000 1.051 155 V CA 1.627 63.916 62.300 -0.018 0.000 1.048 155 V CB -1.087 30.727 31.823 -0.015 0.000 0.666 155 V HN 0.498 nan 8.190 nan 0.000 0.456 156 A N 0.084 122.849 122.820 -0.092 0.000 1.898 156 A HA -0.155 4.135 4.320 -0.050 0.000 0.216 156 A C 2.152 179.678 177.584 -0.098 0.000 1.181 156 A CA 1.821 53.807 52.037 -0.085 0.000 0.620 156 A CB -0.566 18.393 19.000 -0.068 0.000 0.819 156 A HN 0.452 nan 8.150 nan 0.000 0.442 157 L N 0.119 121.264 121.223 -0.131 0.000 2.043 157 L HA -0.162 4.147 4.340 -0.050 0.000 0.212 157 L C 2.324 179.083 176.870 -0.185 0.000 1.075 157 L CA 2.109 56.850 54.840 -0.166 0.000 0.752 157 L CB -0.545 41.364 42.059 -0.250 0.000 0.891 157 L HN 0.152 nan 8.230 nan 0.000 0.432 158 V N -0.201 119.581 119.914 -0.221 0.000 2.307 158 V HA -0.270 3.820 4.120 -0.050 0.000 0.245 158 V C 2.513 178.561 176.094 -0.075 0.000 1.045 158 V CA 2.103 64.316 62.300 -0.146 0.000 1.024 158 V CB -0.638 31.139 31.823 -0.077 0.000 0.651 158 V HN 0.526 nan 8.190 nan 0.000 0.449 159 E N -0.257 119.902 120.200 -0.070 0.000 2.110 159 E HA -0.198 4.122 4.350 -0.050 0.000 0.193 159 E C 2.390 178.959 176.600 -0.051 0.000 0.988 159 E CA 1.561 57.928 56.400 -0.056 0.000 0.804 159 E CB -0.204 29.463 29.700 -0.055 0.000 0.745 159 E HN 0.538 nan 8.360 nan 0.000 0.458 160 S N 0.276 115.944 115.700 -0.055 0.000 2.356 160 S HA -0.013 4.427 4.470 -0.050 0.000 0.219 160 S C 2.131 176.708 174.600 -0.037 0.000 1.036 160 S CA 0.860 59.034 58.200 -0.043 0.000 0.965 160 S CB -0.075 63.099 63.200 -0.043 0.000 0.864 160 S HN 0.282 nan 8.310 nan 0.000 0.471 161 A N 1.328 124.124 122.820 -0.040 0.000 2.019 161 A HA 0.219 4.509 4.320 -0.050 0.000 0.219 161 A C 2.348 179.920 177.584 -0.020 0.000 1.164 161 A CA 1.729 53.751 52.037 -0.024 0.000 0.644 161 A CB -1.179 17.812 19.000 -0.015 0.000 0.805 161 A HN 0.764 nan 8.150 nan 0.000 0.449 162 A N -0.155 122.646 122.820 -0.033 0.000 2.019 162 A HA -0.108 4.182 4.320 -0.050 0.000 0.219 162 A C 1.893 179.455 177.584 -0.036 0.000 1.164 162 A CA 1.566 53.577 52.037 -0.043 0.000 0.644 162 A CB -0.281 18.675 19.000 -0.074 0.000 0.805 162 A HN 0.339 nan 8.150 nan 0.000 0.449 163 K N -0.381 120.001 120.400 -0.030 0.000 2.280 163 K HA -0.066 4.224 4.320 -0.050 0.000 0.202 163 K C 1.359 177.949 176.600 -0.017 0.000 1.047 163 K CA 1.698 57.971 56.287 -0.023 0.000 0.942 163 K CB -0.566 31.921 32.500 -0.021 0.000 0.739 163 K HN 0.518 nan 8.250 nan 0.000 0.457 164 T N 0.457 115.002 114.554 -0.014 0.000 3.056 164 T HA 0.209 4.529 4.350 -0.050 0.000 0.243 164 T C 1.849 176.545 174.700 -0.006 0.000 0.995 164 T CA -0.205 61.889 62.100 -0.009 0.000 1.091 164 T CB 0.210 69.074 68.868 -0.007 0.000 0.990 164 T HN -0.023 nan 8.240 nan 0.000 0.464 165 L N 1.334 122.554 121.223 -0.005 0.000 2.201 165 L HA -0.035 4.275 4.340 -0.050 0.000 0.212 165 L C 2.606 179.473 176.870 -0.006 0.000 1.105 165 L CA 0.769 55.609 54.840 0.001 0.000 0.775 165 L CB -0.614 41.451 42.059 0.011 0.000 0.913 165 L HN 0.242 nan 8.230 nan 0.000 0.440 166 S N -0.116 115.574 115.700 -0.018 0.000 2.400 166 S HA -0.224 4.216 4.470 -0.050 0.000 0.232 166 S C 2.042 176.637 174.600 -0.009 0.000 1.025 166 S CA 1.299 59.485 58.200 -0.023 0.000 0.993 166 S CB -0.246 62.936 63.200 -0.032 0.000 0.808 166 S HN 0.287 nan 8.310 nan 0.000 0.478 167 R N 1.557 122.054 120.500 -0.005 0.000 2.235 167 R HA 0.038 4.348 4.340 -0.050 0.000 0.213 167 R C 0.697 176.998 176.300 0.003 0.000 1.059 167 R CA 0.921 57.021 56.100 -0.000 0.000 0.997 167 R CB -0.281 30.019 30.300 -0.000 0.000 0.884 167 R HN 0.196 nan 8.270 nan 0.000 0.462 168 D N -1.139 119.263 120.400 0.004 0.000 2.339 168 D HA 0.162 4.772 4.640 -0.050 0.000 0.217 168 D C 0.732 177.039 176.300 0.010 0.000 1.050 168 D CA 0.925 54.930 54.000 0.007 0.000 0.856 168 D CB 0.578 41.383 40.800 0.009 0.000 0.922 168 D HN 0.377 nan 8.370 nan 0.000 0.518 169 G N 1.284 110.089 108.800 0.009 0.000 2.143 169 G HA2 -0.281 3.649 3.960 -0.050 0.000 0.249 169 G HA3 -0.281 3.649 3.960 -0.050 0.000 0.249 169 G C 0.293 175.205 174.900 0.020 0.000 0.981 169 G CA -0.238 44.870 45.100 0.014 0.000 0.665 169 G HN 0.371 nan 8.290 nan 0.000 0.528 170 I N 1.741 122.320 120.570 0.016 0.000 2.287 170 I HA 0.350 4.490 4.170 -0.050 0.000 0.290 170 I C 0.592 176.712 176.117 0.006 0.000 1.069 170 I CA -0.607 60.708 61.300 0.025 0.000 1.237 170 I CB 0.786 38.804 38.000 0.029 0.000 1.418 170 I HN -0.029 nan 8.210 nan 0.000 0.481 171 L N 7.036 128.268 121.223 0.014 0.000 2.260 171 L HA 0.384 4.694 4.340 -0.050 0.000 0.289 171 L C -0.513 176.266 176.870 -0.151 0.000 1.057 171 L CA -0.632 54.155 54.840 -0.088 0.000 0.811 171 L CB 0.549 42.610 42.059 0.003 0.000 1.184 171 L HN 0.376 nan 8.230 nan 0.000 0.429 172 L N 4.735 125.788 121.223 -0.283 0.000 2.309 172 L HA 0.550 4.859 4.340 -0.050 0.000 0.282 172 L C -0.558 176.113 176.870 -0.333 0.000 1.036 172 L CA -0.091 54.689 54.840 -0.101 0.000 0.806 172 L CB 1.026 43.122 42.059 0.063 0.000 1.220 172 L HN 0.277 nan 8.230 nan 0.000 0.429 173 Y N 0.894 121.346 120.300 0.253 0.000 2.597 173 Y HA 0.795 5.312 4.550 -0.055 0.000 0.340 173 Y C -0.175 175.892 175.900 0.278 0.000 1.097 173 Y CA -1.228 57.024 58.100 0.253 0.000 1.037 173 Y CB 1.961 40.644 38.460 0.372 0.000 1.305 173 Y HN 0.582 nan 8.280 nan 0.000 0.463 174 A N 2.193 125.217 122.820 0.340 0.000 2.386 174 A HA 0.890 5.180 4.320 -0.050 0.000 0.311 174 A C -1.413 176.205 177.584 0.057 0.000 1.068 174 A CA -0.696 51.496 52.037 0.259 0.000 0.743 174 A CB 0.933 20.100 19.000 0.278 0.000 1.258 174 A HN 0.688 nan 8.150 nan 0.000 0.429 175 I N 1.522 122.081 120.570 -0.017 0.000 2.465 175 I HA 0.507 4.647 4.170 -0.050 0.000 0.291 175 I C 0.561 176.502 176.117 -0.293 0.000 1.014 175 I CA -0.583 60.609 61.300 -0.179 0.000 1.093 175 I CB 2.403 40.309 38.000 -0.156 0.000 1.267 175 I HN 0.758 nan 8.210 nan 0.000 0.431 176 G N 7.288 115.763 108.800 -0.542 0.000 3.205 176 G HA2 0.503 4.433 3.960 -0.050 0.000 0.343 176 G HA3 0.503 4.433 3.960 -0.050 0.000 0.343 176 G C -2.827 172.124 174.900 0.085 0.000 1.305 176 G CA -1.126 43.839 45.100 -0.225 0.000 1.120 176 G HN 0.255 nan 8.290 nan 0.000 0.472 177 P HA 0.322 nan 4.420 nan 0.000 0.279 177 P C -0.877 176.647 177.300 0.375 0.000 1.252 177 P CA -0.690 62.596 63.100 0.311 0.000 0.811 177 P CB 2.215 34.072 31.700 0.261 0.000 1.035 178 N N 0.577 119.484 118.700 0.344 0.000 2.504 178 N HA 0.249 4.959 4.740 -0.050 0.000 0.268 178 N C -0.787 174.722 175.510 -0.003 0.000 1.184 178 N CA -0.574 52.549 53.050 0.121 0.000 0.875 178 N CB 0.501 38.985 38.487 -0.004 0.000 1.630 178 N HN 0.359 nan 8.380 nan 0.000 0.486 179 F N 0.090 119.755 119.950 -0.475 0.000 3.091 179 F HA -0.247 4.247 4.527 -0.055 0.000 0.288 179 F C -0.312 175.246 175.800 -0.404 0.000 0.907 179 F CA 0.369 57.816 58.000 -0.921 0.000 1.028 179 F CB -1.391 37.352 39.000 -0.428 0.000 1.022 179 F HN 0.374 nan 8.300 nan 0.000 0.665 180 F N 2.247 122.066 119.950 -0.219 0.000 2.388 180 F HA 0.326 4.824 4.527 -0.048 0.000 0.358 180 F C 0.606 176.522 175.800 0.192 0.000 1.122 180 F CA -0.966 57.125 58.000 0.152 0.000 1.056 180 F CB 0.491 39.698 39.000 0.345 0.000 1.155 180 F HN 0.075 nan 8.300 nan 0.000 0.461 181 N N 5.658 124.283 118.700 -0.125 0.000 2.412 181 N HA -0.034 4.675 4.740 -0.050 0.000 0.279 181 N C -1.382 173.783 175.510 -0.575 0.000 1.287 181 N CA 0.089 53.018 53.050 -0.200 0.000 0.948 181 N CB -0.090 38.338 38.487 -0.097 0.000 1.255 181 N HN 0.862 nan 8.380 nan 0.000 0.485 182 N N 2.542 120.995 118.700 -0.411 0.000 2.396 182 N HA 0.399 5.109 4.740 -0.050 0.000 0.275 182 N C -2.654 172.775 175.510 -0.135 0.000 1.218 182 N CA -1.468 51.338 53.050 -0.407 0.000 0.812 182 N CB 1.818 39.923 38.487 -0.637 0.000 1.592 182 N HN 0.029 nan 8.380 nan 0.000 0.480 183 P HA -0.111 nan 4.420 nan 0.000 0.218 183 P C 0.581 177.782 177.300 -0.164 0.000 1.148 183 P CA 1.428 64.456 63.100 -0.121 0.000 0.822 183 P CB 0.124 31.740 31.700 -0.140 0.000 0.784 184 T N -2.192 112.216 114.554 -0.243 0.000 2.814 184 T HA -0.032 4.288 4.350 -0.050 0.000 0.254 184 T C 1.302 175.686 174.700 -0.526 0.000 1.037 184 T CA 1.321 63.129 62.100 -0.486 0.000 1.143 184 T CB -0.640 67.701 68.868 -0.878 0.000 0.866 184 T HN 0.063 nan 8.240 nan 0.000 0.431 185 Y N -0.928 119.299 120.300 -0.121 0.000 2.535 185 Y HA 0.452 4.974 4.550 -0.047 0.000 0.266 185 Y C 0.367 175.966 175.900 -0.503 0.000 1.088 185 Y CA -0.946 56.966 58.100 -0.314 0.000 1.285 185 Y CB 0.441 38.760 38.460 -0.234 0.000 1.166 185 Y HN 0.102 nan 8.280 nan 0.000 0.525 186 F N 1.751 121.752 119.950 0.085 0.000 2.708 186 F HA 0.369 4.865 4.527 -0.052 0.000 0.344 186 F C -2.665 173.151 175.800 0.026 0.000 1.447 186 F CA -2.636 55.410 58.000 0.077 0.000 1.140 186 F CB 0.757 39.824 39.000 0.112 0.000 1.657 186 F HN -0.220 nan 8.300 nan 0.000 0.598 187 P HA 0.055 nan 4.420 nan 0.000 0.269 187 P C 0.804 178.182 177.300 0.131 0.000 1.215 187 P CA 0.149 63.289 63.100 0.067 0.000 0.780 187 P CB 1.439 33.145 31.700 0.011 0.000 0.898 188 T N 1.091 115.704 114.554 0.098 0.000 2.737 188 T HA -0.172 4.148 4.350 -0.050 0.000 0.269 188 T C 1.955 176.758 174.700 0.171 0.000 1.040 188 T CA 2.441 64.630 62.100 0.148 0.000 1.142 188 T CB -0.810 68.109 68.868 0.086 0.000 0.861 188 T HN 0.675 nan 8.240 nan 0.000 0.456 189 S N 1.908 117.667 115.700 0.099 0.000 2.383 189 S HA -0.206 4.233 4.470 -0.050 0.000 0.229 189 S C 1.615 176.261 174.600 0.077 0.000 1.030 189 S CA 1.565 59.808 58.200 0.072 0.000 1.002 189 S CB -0.537 62.683 63.200 0.033 0.000 0.829 189 S HN 0.376 nan 8.310 nan 0.000 0.467 190 D N 0.515 120.975 120.400 0.100 0.000 2.117 190 D HA -0.052 4.558 4.640 -0.050 0.000 0.198 190 D C 1.507 177.877 176.300 0.117 0.000 0.982 190 D CA 1.060 55.114 54.000 0.090 0.000 0.828 190 D CB -0.530 40.334 40.800 0.107 0.000 0.967 190 D HN 0.600 nan 8.370 nan 0.000 0.464 191 W N 1.982 123.326 121.300 0.073 0.000 2.358 191 W HA -0.153 4.477 4.660 -0.051 0.000 0.303 191 W C 1.424 177.970 176.519 0.045 0.000 1.208 191 W CA 1.273 58.663 57.345 0.076 0.000 1.274 191 W CB 0.036 29.542 29.460 0.077 0.000 1.138 191 W HN 0.076 nan 8.180 nan 0.000 0.515 192 E N -0.215 120.032 120.200 0.078 0.000 2.152 192 E HA -0.159 4.161 4.350 -0.050 0.000 0.192 192 E C 1.395 177.951 176.600 -0.074 0.000 0.983 192 E CA 1.182 57.580 56.400 -0.003 0.000 0.818 192 E CB -0.380 29.372 29.700 0.086 0.000 0.758 192 E HN 0.505 nan 8.360 nan 0.000 0.467 193 N N -0.465 118.204 118.700 -0.052 0.000 2.236 193 N HA 0.014 4.724 4.740 -0.050 0.000 0.196 193 N C 0.063 175.524 175.510 -0.081 0.000 1.114 193 N CA 0.088 53.105 53.050 -0.057 0.000 0.859 193 N CB 0.504 38.975 38.487 -0.026 0.000 0.982 193 N HN 0.041 nan 8.380 nan 0.000 0.493 194 N N 1.801 120.431 118.700 -0.117 0.000 2.706 194 N HA 0.164 4.874 4.740 -0.050 0.000 0.240 194 N C -2.034 173.368 175.510 -0.180 0.000 1.039 194 N CA -1.693 51.289 53.050 -0.114 0.000 0.888 194 N CB 0.456 38.904 38.487 -0.065 0.000 1.128 194 N HN -0.081 nan 8.380 nan 0.000 0.512 195 P HA -0.119 nan 4.420 nan 0.000 0.222 195 P C 1.391 178.609 177.300 -0.137 0.000 1.147 195 P CA 1.865 64.858 63.100 -0.178 0.000 0.790 195 P CB 0.154 31.782 31.700 -0.121 0.000 0.780 196 E N 0.725 120.872 120.200 -0.089 0.000 2.077 196 E HA -0.194 4.126 4.350 -0.050 0.000 0.193 196 E C 1.982 178.566 176.600 -0.027 0.000 0.989 196 E CA 1.476 57.848 56.400 -0.047 0.000 0.800 196 E CB -1.501 28.180 29.700 -0.032 0.000 0.746 196 E HN 0.207 nan 8.360 nan 0.000 0.452 197 L N 0.347 121.549 121.223 -0.035 0.000 2.017 197 L HA -0.013 4.297 4.340 -0.050 0.000 0.208 197 L C 2.494 179.350 176.870 -0.025 0.000 1.073 197 L CA 2.285 57.160 54.840 0.057 0.000 0.745 197 L CB -0.470 41.656 42.059 0.112 0.000 0.894 197 L HN 0.254 nan 8.230 nan 0.000 0.432 198 R N -0.322 119.983 120.500 -0.326 0.000 2.105 198 R HA -0.190 4.120 4.340 -0.050 0.000 0.239 198 R C 2.336 178.574 176.300 -0.104 0.000 1.135 198 R CA 1.810 57.647 56.100 -0.438 0.000 0.967 198 R CB -0.558 29.381 30.300 -0.602 0.000 0.861 198 R HN 0.678 nan 8.270 nan 0.000 0.442 199 E N 0.680 120.836 120.200 -0.074 0.000 2.051 199 E HA -0.222 4.098 4.350 -0.050 0.000 0.192 199 E C 2.205 178.819 176.600 0.024 0.000 0.991 199 E CA 1.774 58.163 56.400 -0.017 0.000 0.799 199 E CB -0.913 28.777 29.700 -0.016 0.000 0.748 199 E HN 0.617 nan 8.360 nan 0.000 0.449 200 R N 0.309 120.843 120.500 0.056 0.000 2.081 200 R HA 0.077 4.386 4.340 -0.050 0.000 0.235 200 R C 2.814 179.123 176.300 0.016 0.000 1.131 200 R CA 1.549 57.703 56.100 0.090 0.000 0.960 200 R CB -1.453 28.964 30.300 0.195 0.000 0.856 200 R HN 0.439 nan 8.270 nan 0.000 0.436 201 V N 1.656 121.595 119.914 0.042 0.000 2.343 201 V HA -0.257 3.832 4.120 -0.050 0.000 0.247 201 V C 2.353 178.421 176.094 -0.043 0.000 1.051 201 V CA 2.302 64.562 62.300 -0.067 0.000 1.036 201 V CB -0.480 31.477 31.823 0.223 0.000 0.654 201 V HN 0.722 nan 8.190 nan 0.000 0.451 202 D N -0.380 120.044 120.400 0.040 0.000 2.218 202 D HA -0.204 4.406 4.640 -0.050 0.000 0.204 202 D C 2.334 178.636 176.300 0.004 0.000 0.976 202 D CA 1.176 55.194 54.000 0.030 0.000 0.853 202 D CB -0.090 40.735 40.800 0.042 0.000 0.939 202 D HN 0.282 nan 8.370 nan 0.000 0.481 203 R N -0.350 120.153 120.500 0.005 0.000 2.100 203 R HA -0.035 4.275 4.340 -0.050 0.000 0.220 203 R C 0.672 176.986 176.300 0.023 0.000 1.091 203 R CA 1.315 57.427 56.100 0.019 0.000 0.986 203 R CB 0.195 30.518 30.300 0.040 0.000 0.888 203 R HN 0.150 nan 8.270 nan 0.000 0.444 204 D N -0.359 120.040 120.400 -0.001 0.000 2.423 204 D HA 0.083 4.693 4.640 -0.050 0.000 0.212 204 D C -0.137 176.185 176.300 0.038 0.000 1.060 204 D CA 0.306 54.349 54.000 0.072 0.000 0.872 204 D CB 0.929 41.839 40.800 0.184 0.000 1.012 204 D HN -0.041 nan 8.370 nan 0.000 0.503 205 V N 2.951 122.762 119.914 -0.173 0.000 2.318 205 V HA 0.143 4.233 4.120 -0.050 0.000 0.271 205 V C -1.514 174.526 176.094 -0.090 0.000 1.030 205 V CA -1.225 60.964 62.300 -0.186 0.000 0.844 205 V CB 1.828 33.397 31.823 -0.423 0.000 1.015 205 V HN -0.163 nan 8.190 nan 0.000 0.460 206 P HA -0.181 nan 4.420 nan 0.000 0.216 206 P C 1.833 179.105 177.300 -0.045 0.000 1.150 206 P CA 1.206 64.287 63.100 -0.031 0.000 0.843 206 P CB 0.313 32.002 31.700 -0.018 0.000 0.787 207 L N -1.850 119.334 121.223 -0.065 0.000 2.191 207 L HA -0.063 4.247 4.340 -0.050 0.000 0.212 207 L C 1.358 178.183 176.870 -0.074 0.000 1.103 207 L CA 1.446 56.239 54.840 -0.079 0.000 0.769 207 L CB -0.961 41.032 42.059 -0.110 0.000 0.908 207 L HN 0.235 nan 8.230 nan 0.000 0.438 208 G N 0.472 109.227 108.800 -0.075 0.000 2.148 208 G HA2 -0.314 3.616 3.960 -0.050 0.000 0.254 208 G HA3 -0.314 3.616 3.960 -0.050 0.000 0.254 208 G C 0.208 175.082 174.900 -0.045 0.000 0.981 208 G CA 0.544 45.618 45.100 -0.043 0.000 0.670 208 G HN 0.633 nan 8.290 nan 0.000 0.528 209 R N -2.209 118.213 120.500 -0.130 0.000 2.716 209 R HA 0.739 5.049 4.340 -0.050 0.000 0.271 209 R C -0.817 175.304 176.300 -0.299 0.000 1.028 209 R CA -1.307 54.638 56.100 -0.260 0.000 0.883 209 R CB 0.508 30.655 30.300 -0.255 0.000 1.250 209 R HN 0.181 nan 8.270 nan 0.000 0.465 210 L N 1.239 122.173 121.223 -0.482 0.000 2.461 210 L HA 0.335 4.645 4.340 -0.050 0.000 0.272 210 L C 0.732 177.506 176.870 -0.159 0.000 1.197 210 L CA 1.062 55.727 54.840 -0.292 0.000 0.836 210 L CB 0.835 42.658 42.059 -0.393 0.000 1.105 210 L HN 0.864 nan 8.230 nan 0.000 0.477 211 G N 3.491 112.299 108.800 0.012 0.000 2.403 211 G HA2 0.323 4.253 3.960 -0.050 0.000 0.259 211 G HA3 0.323 4.253 3.960 -0.050 0.000 0.259 211 G C -0.070 175.006 174.900 0.293 0.000 1.244 211 G CA -0.615 44.538 45.100 0.088 0.000 0.849 211 G HN 0.591 nan 8.290 nan 0.000 0.532 212 R N 3.322 123.942 120.500 0.199 0.000 2.490 212 R HA 0.174 4.484 4.340 -0.050 0.000 0.278 212 R C -1.331 175.191 176.300 0.371 0.000 1.069 212 R CA -1.531 54.696 56.100 0.212 0.000 1.080 212 R CB 1.403 31.755 30.300 0.087 0.000 1.030 212 R HN 0.361 nan 8.270 nan 0.000 0.491 213 P HA -0.216 nan 4.420 nan 0.000 0.219 213 P C 0.217 177.623 177.300 0.178 0.000 1.146 213 P CA 1.561 64.866 63.100 0.342 0.000 0.808 213 P CB 0.104 31.912 31.700 0.180 0.000 0.779 214 D N -0.145 120.327 120.400 0.120 0.000 2.224 214 D HA -0.152 4.458 4.640 -0.050 0.000 0.205 214 D C 1.697 178.038 176.300 0.067 0.000 0.965 214 D CA 0.736 54.774 54.000 0.064 0.000 0.852 214 D CB -0.762 40.062 40.800 0.040 0.000 0.947 214 D HN 0.208 nan 8.370 nan 0.000 0.494 215 E N -0.466 119.811 120.200 0.128 0.000 2.107 215 E HA -0.137 4.183 4.350 -0.050 0.000 0.191 215 E C 1.858 178.580 176.600 0.202 0.000 0.982 215 E CA 0.881 57.381 56.400 0.165 0.000 0.809 215 E CB -0.182 29.635 29.700 0.194 0.000 0.756 215 E HN 0.295 nan 8.360 nan 0.000 0.459 216 M N 0.785 120.433 119.600 0.079 0.000 2.175 216 M HA 0.015 4.465 4.480 -0.050 0.000 0.264 216 M C 2.000 178.108 176.300 -0.320 0.000 1.063 216 M CA 1.839 56.787 55.300 -0.586 0.000 1.119 216 M CB -0.474 31.492 32.600 -1.057 0.000 1.377 216 M HN 0.041 nan 8.290 nan 0.000 0.415 217 G N -0.544 108.177 108.800 -0.132 0.000 2.402 217 G HA2 -0.070 3.860 3.960 -0.050 0.000 0.216 217 G HA3 -0.070 3.860 3.960 -0.050 0.000 0.216 217 G C 1.579 176.434 174.900 -0.074 0.000 1.162 217 G CA 0.959 46.001 45.100 -0.097 0.000 0.777 217 G HN 0.680 nan 8.290 nan 0.000 0.539 218 A N 0.625 123.426 122.820 -0.033 0.000 1.883 218 A HA 0.007 4.297 4.320 -0.050 0.000 0.217 218 A C 2.368 179.939 177.584 -0.020 0.000 1.186 218 A CA 1.768 53.796 52.037 -0.016 0.000 0.624 218 A CB -0.547 18.446 19.000 -0.012 0.000 0.822 218 A HN 0.487 nan 8.150 nan 0.000 0.444 219 L N 0.045 121.240 121.223 -0.048 0.000 2.012 219 L HA -0.157 4.153 4.340 -0.050 0.000 0.210 219 L C 2.240 179.044 176.870 -0.111 0.000 1.073 219 L CA 1.900 56.696 54.840 -0.074 0.000 0.748 219 L CB -0.425 41.570 42.059 -0.105 0.000 0.891 219 L HN 0.452 nan 8.230 nan 0.000 0.431 220 I N -1.329 119.141 120.570 -0.165 0.000 2.226 220 I HA -0.297 3.843 4.170 -0.050 0.000 0.245 220 I C 2.361 178.382 176.117 -0.161 0.000 1.100 220 I CA 1.778 62.962 61.300 -0.193 0.000 1.374 220 I CB -0.508 37.366 38.000 -0.210 0.000 1.057 220 I HN 0.317 nan 8.210 nan 0.000 0.413 221 T N 0.203 114.698 114.554 -0.098 0.000 2.904 221 T HA -0.142 4.178 4.350 -0.050 0.000 0.267 221 T C 1.606 176.305 174.700 -0.002 0.000 1.059 221 T CA 0.899 62.967 62.100 -0.054 0.000 1.137 221 T CB -0.167 68.694 68.868 -0.013 0.000 0.879 221 T HN 0.275 nan 8.240 nan 0.000 0.467 222 F N 1.957 121.827 119.950 -0.132 0.000 2.075 222 F HA 0.005 4.499 4.527 -0.054 0.000 0.297 222 F C 1.838 177.537 175.800 -0.169 0.000 1.113 222 F CA 1.288 59.210 58.000 -0.131 0.000 1.218 222 F CB -0.660 38.245 39.000 -0.159 0.000 0.984 222 F HN 0.087 nan 8.300 nan 0.000 0.472 223 L N 0.263 121.238 121.223 -0.413 0.000 2.042 223 L HA -0.227 4.083 4.340 -0.050 0.000 0.210 223 L C 2.790 179.428 176.870 -0.387 0.000 1.076 223 L CA 1.288 55.752 54.840 -0.627 0.000 0.749 223 L CB -1.492 40.104 42.059 -0.773 0.000 0.893 223 L HN 0.281 nan 8.230 nan 0.000 0.432 224 A N 0.299 122.981 122.820 -0.231 0.000 2.024 224 A HA -0.210 4.080 4.320 -0.050 0.000 0.220 224 A C 2.511 180.087 177.584 -0.013 0.000 1.164 224 A CA 1.878 53.864 52.037 -0.085 0.000 0.643 224 A CB -0.599 18.355 19.000 -0.077 0.000 0.806 224 A HN 0.560 nan 8.150 nan 0.000 0.451 225 S N -1.100 114.547 115.700 -0.088 0.000 2.453 225 S HA -0.119 4.321 4.470 -0.050 0.000 0.231 225 S C 1.122 175.661 174.600 -0.102 0.000 1.005 225 S CA 0.815 58.973 58.200 -0.070 0.000 0.949 225 S CB -0.392 62.748 63.200 -0.098 0.000 0.774 225 S HN 0.624 nan 8.310 nan 0.000 0.510 226 R N -0.370 120.031 120.500 -0.165 0.000 4.000 226 R HA -0.191 4.119 4.340 -0.050 0.000 0.362 226 R C 1.033 177.252 176.300 -0.135 0.000 1.183 226 R CA 1.130 57.168 56.100 -0.103 0.000 1.011 226 R CB -1.911 28.382 30.300 -0.012 0.000 1.501 226 R HN 0.474 nan 8.270 nan 0.000 0.553 227 R N 0.629 120.991 120.500 -0.229 0.000 2.237 227 R HA 0.022 4.332 4.340 -0.050 0.000 0.219 227 R C 1.271 177.505 176.300 -0.109 0.000 1.080 227 R CA 1.428 57.444 56.100 -0.141 0.000 0.995 227 R CB 0.312 30.558 30.300 -0.091 0.000 0.875 227 R HN 0.319 nan 8.270 nan 0.000 0.462 228 A N -0.367 122.328 122.820 -0.208 0.000 2.956 228 A HA 0.512 4.802 4.320 -0.050 0.000 0.294 228 A C 1.160 178.762 177.584 0.029 0.000 0.993 228 A CA 0.008 52.023 52.037 -0.038 0.000 1.032 228 A CB 0.296 19.338 19.000 0.070 0.000 1.129 228 A HN 0.202 nan 8.150 nan 0.000 0.505 229 A N 1.399 124.238 122.820 0.033 0.000 1.971 229 A HA -0.127 4.163 4.320 -0.050 0.000 0.222 229 A C -0.138 177.514 177.584 0.113 0.000 1.182 229 A CA 2.347 54.439 52.037 0.092 0.000 0.649 229 A CB -1.321 17.711 19.000 0.053 0.000 0.818 229 A HN 0.466 nan 8.150 nan 0.000 0.458 230 P HA -0.098 nan 4.420 nan 0.000 0.228 230 P C 1.133 178.518 177.300 0.142 0.000 1.151 230 P CA 0.965 64.123 63.100 0.098 0.000 0.770 230 P CB -0.228 31.522 31.700 0.083 0.000 0.786 231 I N -3.917 116.789 120.570 0.226 0.000 3.749 231 I HA 0.082 4.222 4.170 -0.050 0.000 0.314 231 I C 0.434 176.790 176.117 0.398 0.000 1.267 231 I CA -0.462 61.043 61.300 0.341 0.000 1.169 231 I CB -0.749 37.522 38.000 0.452 0.000 1.009 231 I HN -0.303 nan 8.210 nan 0.000 0.444 232 V N 0.207 120.231 119.914 0.183 0.000 2.872 232 V HA 0.523 4.613 4.120 -0.050 0.000 0.307 232 V C 1.283 177.306 176.094 -0.119 0.000 1.072 232 V CA 0.263 62.470 62.300 -0.155 0.000 1.148 232 V CB 0.152 31.849 31.823 -0.211 0.000 0.954 232 V HN 0.705 nan 8.190 nan 0.000 0.490 233 G N 1.996 110.648 108.800 -0.247 0.000 2.136 233 G HA2 -0.196 3.734 3.960 -0.050 0.000 0.242 233 G HA3 -0.196 3.734 3.960 -0.050 0.000 0.242 233 G C -0.024 174.827 174.900 -0.082 0.000 0.989 233 G CA 0.532 45.553 45.100 -0.130 0.000 0.682 233 G HN 1.030 nan 8.290 nan 0.000 0.522 234 Q N -1.515 118.222 119.800 -0.106 0.000 2.418 234 Q HA 0.746 5.056 4.340 -0.050 0.000 0.276 234 Q C -0.937 174.862 176.000 -0.335 0.000 1.081 234 Q CA -1.113 54.557 55.803 -0.222 0.000 0.864 234 Q CB 1.870 30.364 28.738 -0.408 0.000 1.384 234 Q HN 0.345 nan 8.270 nan 0.000 0.467 235 F N 1.266 120.930 119.950 -0.476 0.000 2.411 235 F HA 0.500 5.019 4.527 -0.013 0.000 0.352 235 F C -1.538 173.965 175.800 -0.495 0.000 1.123 235 F CA -0.680 57.110 58.000 -0.350 0.000 1.044 235 F CB 0.579 39.495 39.000 -0.139 0.000 1.135 235 F HN 0.353 nan 8.300 nan 0.000 0.461 236 F N 5.357 125.160 119.950 -0.246 0.000 2.411 236 F HA 0.619 5.130 4.527 -0.027 0.000 0.352 236 F C 0.520 176.097 175.800 -0.371 0.000 1.123 236 F CA -0.951 56.956 58.000 -0.154 0.000 1.044 236 F CB 1.218 40.185 39.000 -0.056 0.000 1.135 236 F HN 0.653 nan 8.300 nan 0.000 0.461 237 A N 3.721 126.560 122.820 0.032 0.000 2.440 237 A HA 0.364 4.654 4.320 -0.050 0.000 0.251 237 A C -0.980 176.691 177.584 0.146 0.000 1.089 237 A CA -0.024 52.066 52.037 0.088 0.000 0.779 237 A CB -0.068 19.072 19.000 0.234 0.000 1.022 237 A HN 0.753 nan 8.150 nan 0.000 0.492 238 F N 3.324 123.265 119.950 -0.015 0.000 2.531 238 F HA 0.371 4.865 4.527 -0.056 0.000 0.333 238 F C 1.004 176.841 175.800 0.062 0.000 1.292 238 F CA 0.194 58.174 58.000 -0.033 0.000 1.184 238 F CB 1.149 40.052 39.000 -0.161 0.000 1.426 238 F HN 0.541 nan 8.300 nan 0.000 0.559 239 T N -1.377 113.224 114.554 0.079 0.000 3.209 239 T HA 0.313 4.633 4.350 -0.050 0.000 0.295 239 T C 1.192 175.964 174.700 0.121 0.000 0.977 239 T CA 0.187 62.414 62.100 0.211 0.000 0.922 239 T CB 0.178 69.285 68.868 0.398 0.000 1.152 239 T HN 0.911 nan 8.240 nan 0.000 0.527 240 G N 0.855 109.612 108.800 -0.071 0.000 2.225 240 G HA2 0.144 4.073 3.960 -0.050 0.000 0.267 240 G HA3 0.144 4.073 3.960 -0.050 0.000 0.267 240 G C 1.196 176.085 174.900 -0.018 0.000 1.024 240 G CA 0.541 45.586 45.100 -0.091 0.000 0.784 240 G HN 1.935 nan 8.290 nan 0.000 0.507 241 G N -2.024 106.797 108.800 0.034 0.000 2.175 241 G HA2 -0.284 3.646 3.960 -0.050 0.000 0.244 241 G HA3 -0.284 3.646 3.960 -0.050 0.000 0.244 241 G C 0.863 175.817 174.900 0.090 0.000 0.982 241 G CA 1.339 46.465 45.100 0.043 0.000 0.641 241 G HN 1.609 nan 8.290 nan 0.000 0.527 242 Y N 0.515 120.844 120.300 0.047 0.000 2.163 242 Y HA 0.376 4.898 4.550 -0.047 0.000 0.288 242 Y C 1.480 177.455 175.900 0.124 0.000 1.136 242 Y CA 1.444 59.603 58.100 0.098 0.000 1.147 242 Y CB 0.069 38.666 38.460 0.228 0.000 0.987 242 Y HN 0.270 nan 8.280 nan 0.000 0.509 243 L N 1.986 123.307 121.223 0.164 0.000 2.375 243 L HA 0.324 4.634 4.340 -0.050 0.000 0.268 243 L C -1.795 175.115 176.870 0.067 0.000 1.058 243 L CA -2.329 52.555 54.840 0.074 0.000 0.803 243 L CB 0.971 43.163 42.059 0.221 0.000 1.212 243 L HN 0.066 nan 8.230 nan 0.000 0.451 244 P HA 0.000 nan 4.420 nan 0.000 0.216 244 P CA 0.000 63.109 63.100 0.015 0.000 0.800 244 P CB 0.000 31.715 31.700 0.026 0.000 0.726