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_H 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 0.000 176.143 176.094 0.082 0.000 1.182 2 V CA 0.000 62.266 62.300 -0.057 0.000 1.235 2 V CB 0.000 31.642 31.823 -0.301 0.000 1.184 3 I N 2.653 123.312 120.570 0.149 0.000 2.460 3 I HA 1.046 5.216 4.170 -0.001 0.000 0.298 3 I C 0.055 176.315 176.117 0.239 0.000 0.989 3 I CA -0.045 61.372 61.300 0.196 0.000 1.173 3 I CB 1.833 39.910 38.000 0.128 0.000 1.338 3 I HN 0.900 nan 8.210 nan 0.000 0.456 4 A N 6.192 129.118 122.820 0.176 0.000 2.413 4 A HA 0.817 5.136 4.320 -0.001 0.000 0.307 4 A C -1.520 176.077 177.584 0.021 0.000 1.087 4 A CA -0.669 51.385 52.037 0.029 0.000 0.750 4 A CB 1.372 20.234 19.000 -0.230 0.000 1.296 4 A HN 0.936 nan 8.150 nan 0.000 0.423 5 L N 2.091 123.316 121.223 0.005 0.000 2.307 5 L HA 0.758 5.097 4.340 -0.001 0.000 0.284 5 L C -1.163 175.707 176.870 0.000 0.000 1.023 5 L CA -0.279 54.575 54.840 0.023 0.000 0.810 5 L CB 1.700 43.775 42.059 0.027 0.000 1.231 5 L HN 0.411 nan 8.230 nan 0.000 0.423 6 V N 3.892 123.824 119.914 0.030 0.000 2.531 6 V HA 0.577 4.696 4.120 -0.001 0.000 0.301 6 V C 0.146 176.283 176.094 0.072 0.000 1.034 6 V CA -0.236 62.081 62.300 0.027 0.000 0.865 6 V CB 2.105 33.947 31.823 0.032 0.000 0.995 6 V HN 0.941 nan 8.190 nan 0.000 0.424 7 T N 0.716 115.323 114.554 0.088 0.000 2.912 7 T HA 0.407 4.756 4.350 -0.001 0.000 0.280 7 T C 0.405 175.201 174.700 0.159 0.000 0.989 7 T CA -0.339 61.856 62.100 0.159 0.000 0.995 7 T CB 0.681 69.602 68.868 0.088 0.000 1.077 7 T HN 0.781 nan 8.240 nan 0.000 0.531 8 H N -0.365 118.880 119.070 0.293 0.000 2.557 8 H HA -0.220 4.335 4.556 -0.001 0.000 0.319 8 H C 1.672 176.999 175.328 -0.003 0.000 1.102 8 H CA 0.574 56.691 56.048 0.114 0.000 1.126 8 H CB -1.704 28.230 29.762 0.286 0.000 1.498 8 H HN 0.925 nan 8.280 nan 0.000 0.411 9 A N 0.812 123.570 122.820 -0.105 0.000 1.997 9 A HA -0.245 4.074 4.320 -0.001 0.000 0.221 9 A C 2.303 179.856 177.584 -0.052 0.000 1.172 9 A CA 1.709 53.704 52.037 -0.071 0.000 0.645 9 A CB -0.177 18.729 19.000 -0.158 0.000 0.813 9 A HN 0.504 nan 8.150 nan 0.000 0.454 10 R N -0.858 119.505 120.500 -0.228 0.000 2.310 10 R HA 0.119 4.459 4.340 -0.001 0.000 0.202 10 R C -0.358 175.520 176.300 -0.703 0.000 0.933 10 R CA 0.193 56.080 56.100 -0.355 0.000 1.054 10 R CB -0.028 30.005 30.300 -0.445 0.000 0.985 10 R HN 0.655 nan 8.270 nan 0.000 0.489 11 H N -1.101 117.864 119.070 -0.174 0.000 2.894 11 H HA 0.124 4.680 4.556 -0.001 0.000 0.368 11 H C 0.522 175.765 175.328 -0.141 0.000 1.181 11 H CA -1.060 54.780 56.048 -0.347 0.000 1.146 11 H CB 1.168 30.346 29.762 -0.973 0.000 1.839 11 H HN -0.251 nan 8.280 nan 0.000 0.557 12 F N 1.117 120.905 119.950 -0.270 0.000 2.640 12 F HA -0.449 4.077 4.527 -0.001 0.000 0.227 12 F C 1.542 177.394 175.800 0.087 0.000 1.481 12 F CA 2.026 59.972 58.000 -0.090 0.000 1.964 12 F CB -1.471 37.525 39.000 -0.007 0.000 0.564 12 F HN 0.634 nan 8.300 nan 0.000 0.224 13 A N 0.746 123.495 122.820 -0.117 0.000 2.251 13 A HA 0.442 4.761 4.320 -0.001 0.000 0.209 13 A C 2.029 179.603 177.584 -0.017 0.000 1.187 13 A CA 1.237 53.232 52.037 -0.070 0.000 0.823 13 A CB -1.204 17.550 19.000 -0.409 0.000 0.846 13 A HN 1.257 nan 8.150 nan 0.000 0.486 14 G N 1.413 110.224 108.800 0.018 0.000 2.480 14 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.216 14 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.216 14 G C -0.262 174.667 174.900 0.050 0.000 1.200 14 G CA 1.351 46.473 45.100 0.037 0.000 0.782 14 G HN 0.451 nan 8.290 nan 0.000 0.554 15 P HA -0.078 nan 4.420 nan 0.000 0.216 15 P C 2.243 179.563 177.300 0.034 0.000 1.153 15 P CA 2.153 65.277 63.100 0.040 0.000 0.858 15 P CB -0.177 31.526 31.700 0.006 0.000 0.789 16 A N -0.254 122.595 122.820 0.048 0.000 1.902 16 A HA -0.123 4.197 4.320 -0.001 0.000 0.217 16 A C 2.304 179.884 177.584 -0.006 0.000 1.181 16 A CA 2.151 54.215 52.037 0.046 0.000 0.623 16 A CB -1.605 17.472 19.000 0.128 0.000 0.818 16 A HN 0.188 nan 8.150 nan 0.000 0.443 17 A N -0.476 122.328 122.820 -0.026 0.000 1.858 17 A HA -0.031 4.289 4.320 -0.001 0.000 0.216 17 A C 2.251 179.814 177.584 -0.035 0.000 1.190 17 A CA 1.937 53.937 52.037 -0.061 0.000 0.617 17 A CB -1.119 17.841 19.000 -0.067 0.000 0.827 17 A HN 0.423 nan 8.150 nan 0.000 0.443 18 V N 0.256 120.179 119.914 0.016 0.000 2.287 18 V HA -0.280 3.840 4.120 -0.001 0.000 0.248 18 V C 2.643 178.745 176.094 0.013 0.000 1.053 18 V CA 2.565 64.891 62.300 0.042 0.000 1.027 18 V CB -0.870 31.029 31.823 0.127 0.000 0.646 18 V HN 0.763 nan 8.190 nan 0.000 0.447 19 E N 0.941 121.143 120.200 0.004 0.000 2.058 19 E HA -0.224 4.126 4.350 -0.001 0.000 0.194 19 E C 2.066 178.666 176.600 -0.000 0.000 0.997 19 E CA 2.028 58.425 56.400 -0.005 0.000 0.801 19 E CB -0.539 29.158 29.700 -0.005 0.000 0.746 19 E HN 0.517 nan 8.360 nan 0.000 0.450 20 A N 0.101 122.916 122.820 -0.009 0.000 1.872 20 A HA -0.069 4.251 4.320 -0.001 0.000 0.214 20 A C 2.119 179.707 177.584 0.007 0.000 1.187 20 A CA 1.282 53.315 52.037 -0.007 0.000 0.614 20 A CB -0.616 18.367 19.000 -0.028 0.000 0.826 20 A HN 0.334 nan 8.150 nan 0.000 0.442 21 L N -0.446 120.756 121.223 -0.035 0.000 2.017 21 L HA -0.106 4.233 4.340 -0.001 0.000 0.208 21 L C 2.692 179.636 176.870 0.123 0.000 1.073 21 L CA 2.372 57.179 54.840 -0.054 0.000 0.745 21 L CB -1.679 40.223 42.059 -0.263 0.000 0.894 21 L HN 0.379 nan 8.230 nan 0.000 0.432 22 T N -1.515 113.080 114.554 0.069 0.000 2.759 22 T HA -0.241 4.108 4.350 -0.001 0.000 0.269 22 T C 1.850 176.594 174.700 0.074 0.000 1.042 22 T CA 1.439 63.588 62.100 0.081 0.000 1.140 22 T CB 0.097 68.987 68.868 0.036 0.000 0.864 22 T HN 0.209 nan 8.240 nan 0.000 0.455 23 Q N 0.736 120.569 119.800 0.055 0.000 2.224 23 Q HA -0.030 4.310 4.340 -0.001 0.000 0.203 23 Q C 1.262 177.299 176.000 0.060 0.000 0.970 23 Q CA 1.194 57.023 55.803 0.042 0.000 0.865 23 Q CB -0.158 28.596 28.738 0.027 0.000 0.922 23 Q HN 0.325 nan 8.270 nan 0.000 0.445 24 D N -1.809 118.656 120.400 0.108 0.000 2.325 24 D HA 0.215 4.855 4.640 -0.001 0.000 0.225 24 D C 0.588 176.947 176.300 0.100 0.000 1.096 24 D CA 0.795 54.871 54.000 0.126 0.000 0.844 24 D CB 0.265 41.194 40.800 0.215 0.000 0.925 24 D HN 0.383 nan 8.370 nan 0.000 0.513 25 G N -0.515 108.337 108.800 0.086 0.000 2.213 25 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.236 25 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.236 25 G C 0.110 175.024 174.900 0.022 0.000 0.991 25 G CA -0.322 44.785 45.100 0.012 0.000 0.629 25 G HN 0.303 nan 8.290 nan 0.000 0.517 26 Y N 1.628 121.929 120.300 0.002 0.000 2.397 26 Y HA 0.490 5.039 4.550 -0.001 0.000 0.335 26 Y C 1.337 177.243 175.900 0.010 0.000 1.213 26 Y CA 0.772 58.876 58.100 0.007 0.000 1.391 26 Y CB 0.838 39.303 38.460 0.008 0.000 1.293 26 Y HN 0.001 nan 8.280 nan 0.000 0.557 27 T N 3.372 118.050 114.554 0.208 0.000 2.728 27 T HA 0.367 4.716 4.350 -0.001 0.000 0.296 27 T C -0.663 174.119 174.700 0.136 0.000 0.940 27 T CA -0.570 61.604 62.100 0.123 0.000 1.013 27 T CB 0.018 68.936 68.868 0.084 0.000 0.912 27 T HN 0.307 nan 8.240 nan 0.000 0.484 28 V N 5.471 125.446 119.914 0.102 0.000 2.318 28 V HA 0.253 4.373 4.120 -0.001 0.000 0.271 28 V C 0.319 176.460 176.094 0.078 0.000 1.030 28 V CA -0.800 61.550 62.300 0.083 0.000 0.844 28 V CB 1.162 33.032 31.823 0.077 0.000 1.015 28 V HN 0.637 nan 8.190 nan 0.000 0.460 29 V N 4.810 124.759 119.914 0.058 0.000 2.455 29 V HA 0.197 4.316 4.120 -0.001 0.000 0.273 29 V C 0.272 176.415 176.094 0.081 0.000 1.045 29 V CA -0.072 62.248 62.300 0.034 0.000 0.976 29 V CB 0.832 32.676 31.823 0.036 0.000 0.993 29 V HN 0.986 nan 8.190 nan 0.000 0.475 30 C N 5.639 125.003 119.300 0.106 0.000 2.411 30 C HA 0.522 4.981 4.460 -0.001 0.000 0.330 30 C C 0.089 175.215 174.990 0.227 0.000 1.224 30 C CA -0.808 58.297 59.018 0.144 0.000 1.770 30 C CB 0.757 28.573 27.740 0.127 0.000 2.297 30 C HN 0.938 nan 8.230 nan 0.000 0.507 31 H N 1.650 120.739 119.070 0.032 0.000 2.533 31 H HA 0.675 5.231 4.556 -0.001 0.000 0.343 31 H C -1.510 173.566 175.328 -0.420 0.000 1.160 31 H CA 0.109 56.124 56.048 -0.056 0.000 1.218 31 H CB 1.913 31.643 29.762 -0.054 0.000 1.566 31 H HN 0.889 nan 8.280 nan 0.000 0.522 32 D N 1.607 120.949 120.400 -1.762 0.000 2.785 32 D HA 0.245 4.884 4.640 -0.001 0.000 0.239 32 D C 0.098 175.852 176.300 -0.910 0.000 1.142 32 D CA 0.123 53.260 54.000 -1.438 0.000 0.734 32 D CB 0.848 40.613 40.800 -1.725 0.000 1.820 32 D HN 0.584 nan 8.370 nan 0.000 0.461 33 A N 1.685 124.264 122.820 -0.402 0.000 2.076 33 A HA -0.090 4.229 4.320 -0.001 0.000 0.220 33 A C 1.972 179.506 177.584 -0.082 0.000 1.160 33 A CA 2.083 54.048 52.037 -0.119 0.000 0.653 33 A CB -0.636 18.378 19.000 0.023 0.000 0.801 33 A HN 0.678 nan 8.150 nan 0.000 0.455 34 S N -1.135 114.478 115.700 -0.146 0.000 2.489 34 S HA 0.034 4.504 4.470 -0.001 0.000 0.228 34 S C 1.506 176.200 174.600 0.156 0.000 0.995 34 S CA 0.426 58.627 58.200 0.002 0.000 0.934 34 S CB -0.854 62.359 63.200 0.023 0.000 0.771 34 S HN 0.570 nan 8.310 nan 0.000 0.522 35 F N 1.540 121.434 119.950 -0.094 0.000 2.771 35 F HA 0.204 4.731 4.527 -0.001 0.000 0.299 35 F C 2.591 178.372 175.800 -0.033 0.000 1.177 35 F CA -0.058 57.889 58.000 -0.088 0.000 1.450 35 F CB -0.178 38.728 39.000 -0.157 0.000 1.114 35 F HN 0.356 nan 8.300 nan 0.000 0.587 36 A N -0.686 122.226 122.820 0.153 0.000 2.070 36 A HA -0.188 4.131 4.320 -0.001 0.000 0.220 36 A C 0.950 178.590 177.584 0.093 0.000 1.159 36 A CA 0.930 53.032 52.037 0.110 0.000 0.656 36 A CB -0.417 18.632 19.000 0.083 0.000 0.800 36 A HN 0.220 nan 8.150 nan 0.000 0.453 37 D N -0.438 120.023 120.400 0.103 0.000 2.280 37 D HA 0.500 5.140 4.640 -0.001 0.000 0.243 37 D C 1.195 177.531 176.300 0.060 0.000 1.129 37 D CA 0.420 54.466 54.000 0.076 0.000 0.848 37 D CB 1.507 42.353 40.800 0.076 0.000 1.107 37 D HN 0.075 nan 8.370 nan 0.000 0.471 38 A N 4.307 127.149 122.820 0.037 0.000 1.917 38 A HA -0.166 4.153 4.320 -0.001 0.000 0.219 38 A C 2.099 179.686 177.584 0.005 0.000 1.182 38 A CA 2.193 54.238 52.037 0.014 0.000 0.633 38 A CB -0.667 18.342 19.000 0.015 0.000 0.819 38 A HN 0.689 nan 8.150 nan 0.000 0.448 39 A N -0.765 122.067 122.820 0.021 0.000 1.933 39 A HA -0.133 4.187 4.320 -0.001 0.000 0.218 39 A C 1.941 179.545 177.584 0.033 0.000 1.175 39 A CA 1.665 53.715 52.037 0.022 0.000 0.628 39 A CB -0.360 18.657 19.000 0.028 0.000 0.814 39 A HN 0.489 nan 8.150 nan 0.000 0.444 40 E N -0.017 120.217 120.200 0.057 0.000 2.107 40 E HA -0.112 4.237 4.350 -0.001 0.000 0.191 40 E C 2.212 178.840 176.600 0.047 0.000 0.982 40 E CA 0.708 57.171 56.400 0.105 0.000 0.809 40 E CB -0.324 29.483 29.700 0.179 0.000 0.756 40 E HN 0.606 nan 8.360 nan 0.000 0.459 41 R N 0.633 121.083 120.500 -0.083 0.000 2.075 41 R HA -0.098 4.242 4.340 -0.001 0.000 0.232 41 R C 2.442 178.648 176.300 -0.157 0.000 1.126 41 R CA 1.086 56.984 56.100 -0.336 0.000 0.963 41 R CB -0.225 29.898 30.300 -0.296 0.000 0.858 41 R HN 0.227 nan 8.270 nan 0.000 0.435 42 Q N 0.676 120.437 119.800 -0.066 0.000 2.079 42 Q HA -0.186 4.154 4.340 -0.001 0.000 0.200 42 Q C 2.473 178.466 176.000 -0.011 0.000 0.974 42 Q CA 1.913 57.695 55.803 -0.035 0.000 0.840 42 Q CB 0.035 28.762 28.738 -0.019 0.000 0.898 42 Q HN 0.310 nan 8.270 nan 0.000 0.430 43 R N 0.244 120.754 120.500 0.016 0.000 2.081 43 R HA -0.173 4.167 4.340 -0.001 0.000 0.235 43 R C 1.821 178.146 176.300 0.041 0.000 1.131 43 R CA 1.642 57.760 56.100 0.030 0.000 0.960 43 R CB -1.771 28.561 30.300 0.054 0.000 0.856 43 R HN 0.493 nan 8.270 nan 0.000 0.436 44 F N 1.681 121.587 119.950 -0.074 0.000 2.102 44 F HA -0.109 4.417 4.527 -0.001 0.000 0.298 44 F C 2.325 178.073 175.800 -0.087 0.000 1.105 44 F CA 2.121 60.083 58.000 -0.062 0.000 1.239 44 F CB 0.029 38.966 39.000 -0.105 0.000 0.991 44 F HN 0.377 nan 8.300 nan 0.000 0.474 45 E N -0.112 120.113 120.200 0.041 0.000 2.110 45 E HA -0.225 4.125 4.350 -0.001 0.000 0.193 45 E C 2.479 179.022 176.600 -0.094 0.000 0.988 45 E CA 1.217 57.599 56.400 -0.030 0.000 0.804 45 E CB -0.477 29.210 29.700 -0.022 0.000 0.745 45 E HN 0.627 nan 8.360 nan 0.000 0.458 46 S N 0.988 116.640 115.700 -0.079 0.000 2.383 46 S HA -0.157 4.313 4.470 -0.001 0.000 0.227 46 S C 2.076 176.610 174.600 -0.111 0.000 1.026 46 S CA 1.682 59.837 58.200 -0.075 0.000 0.981 46 S CB -0.543 62.628 63.200 -0.049 0.000 0.818 46 S HN 0.341 nan 8.310 nan 0.000 0.472 47 E N 0.620 120.721 120.200 -0.165 0.000 2.371 47 E HA 0.137 4.486 4.350 -0.001 0.000 0.194 47 E C 0.320 176.755 176.600 -0.275 0.000 1.012 47 E CA 0.594 56.874 56.400 -0.200 0.000 0.860 47 E CB -0.459 29.117 29.700 -0.206 0.000 0.811 47 E HN 0.790 nan 8.360 nan 0.000 0.502 48 N N 1.065 119.553 118.700 -0.353 0.000 2.790 48 N HA 0.243 4.982 4.740 -0.001 0.000 0.256 48 N C -3.048 172.353 175.510 -0.181 0.000 1.409 48 N CA -1.405 51.445 53.050 -0.333 0.000 0.799 48 N CB 2.158 40.273 38.487 -0.620 0.000 1.170 48 N HN 0.110 nan 8.380 nan 0.000 0.507 49 P HA 0.086 nan 4.420 nan 0.000 0.266 49 P C 0.966 178.244 177.300 -0.037 0.000 1.195 49 P CA 0.865 63.928 63.100 -0.063 0.000 0.768 49 P CB 0.873 32.543 31.700 -0.050 0.000 0.838 50 G N 1.149 109.940 108.800 -0.015 0.000 2.194 50 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.236 50 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.236 50 G C 0.224 175.141 174.900 0.028 0.000 0.987 50 G CA 0.345 45.452 45.100 0.011 0.000 0.635 50 G HN 0.917 nan 8.290 nan 0.000 0.520 51 T N -1.033 113.535 114.554 0.023 0.000 2.918 51 T HA 0.784 5.134 4.350 -0.001 0.000 0.286 51 T C -0.229 174.486 174.700 0.025 0.000 1.026 51 T CA -0.867 61.276 62.100 0.071 0.000 1.031 51 T CB 2.518 71.502 68.868 0.194 0.000 1.046 51 T HN 0.593 nan 8.240 nan 0.000 0.479 52 I N 1.641 122.202 120.570 -0.015 0.000 2.447 52 I HA 0.546 4.715 4.170 -0.001 0.000 0.287 52 I C 0.060 176.091 176.117 -0.143 0.000 1.023 52 I CA -1.261 59.949 61.300 -0.150 0.000 1.083 52 I CB 1.737 39.520 38.000 -0.362 0.000 1.245 52 I HN 0.927 nan 8.210 nan 0.000 0.434 53 A N 7.836 130.525 122.820 -0.220 0.000 2.260 53 A HA 0.718 5.038 4.320 -0.001 0.000 0.308 53 A C -0.380 177.066 177.584 -0.231 0.000 1.254 53 A CA -0.416 51.362 52.037 -0.431 0.000 0.874 53 A CB 0.402 18.704 19.000 -1.164 0.000 1.153 53 A HN 0.703 nan 8.150 nan 0.000 0.527 54 L N 2.188 123.418 121.223 0.011 0.000 2.395 54 L HA 0.387 4.726 4.340 -0.001 0.000 0.269 54 L C 1.514 178.484 176.870 0.167 0.000 1.133 54 L CA -0.232 54.678 54.840 0.117 0.000 0.812 54 L CB 1.323 43.494 42.059 0.187 0.000 1.125 54 L HN 0.841 nan 8.230 nan 0.000 0.452 55 A N 1.501 124.398 122.820 0.129 0.000 1.984 55 A HA -0.017 4.303 4.320 -0.001 0.000 0.214 55 A C 0.952 178.626 177.584 0.150 0.000 1.173 55 A CA 0.161 52.276 52.037 0.131 0.000 0.673 55 A CB -0.184 18.868 19.000 0.088 0.000 0.830 55 A HN 0.755 nan 8.150 nan 0.000 0.453 56 E N 0.378 120.667 120.200 0.148 0.000 2.502 56 E HA -0.012 4.338 4.350 -0.001 0.000 0.261 56 E C 0.554 177.277 176.600 0.205 0.000 0.974 56 E CA 0.540 57.025 56.400 0.142 0.000 0.936 56 E CB 0.371 30.139 29.700 0.113 0.000 0.926 56 E HN 0.357 nan 8.360 nan 0.000 0.459 57 Q N 2.684 122.583 119.800 0.166 0.000 2.245 57 Q HA 0.138 4.477 4.340 -0.001 0.000 0.236 57 Q C -0.360 175.729 176.000 0.148 0.000 0.842 57 Q CA 0.239 56.177 55.803 0.225 0.000 0.945 57 Q CB 0.428 29.280 28.738 0.191 0.000 1.122 57 Q HN 0.434 nan 8.270 nan 0.000 0.506 58 K N 2.282 122.707 120.400 0.043 0.000 2.297 58 K HA 0.139 4.459 4.320 -0.001 0.000 0.286 58 K C -1.763 174.707 176.600 -0.218 0.000 1.053 58 K CA -1.630 54.623 56.287 -0.056 0.000 0.940 58 K CB 1.216 33.690 32.500 -0.044 0.000 1.019 58 K HN -0.208 nan 8.250 nan 0.000 0.475 59 P HA -0.243 nan 4.420 nan 0.000 0.216 59 P C 0.169 177.224 177.300 -0.407 0.000 1.157 59 P CA 1.537 64.128 63.100 -0.849 0.000 0.880 59 P CB 0.212 31.093 31.700 -1.364 0.000 0.791 60 E N -0.926 119.114 120.200 -0.266 0.000 2.478 60 E HA -0.053 4.297 4.350 -0.001 0.000 0.198 60 E C 1.662 178.203 176.600 -0.099 0.000 1.046 60 E CA 0.645 56.955 56.400 -0.150 0.000 0.870 60 E CB -0.527 29.109 29.700 -0.107 0.000 0.818 60 E HN 0.317 nan 8.360 nan 0.000 0.527 61 R N -0.073 120.369 120.500 -0.096 0.000 2.365 61 R HA 0.288 4.627 4.340 -0.001 0.000 0.223 61 R C 1.584 177.869 176.300 -0.026 0.000 0.899 61 R CA -0.126 55.946 56.100 -0.046 0.000 1.059 61 R CB 0.171 30.457 30.300 -0.024 0.000 1.086 61 R HN 0.147 nan 8.270 nan 0.000 0.522 62 L N 0.183 121.376 121.223 -0.051 0.000 2.046 62 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 62 L C 2.160 179.037 176.870 0.012 0.000 1.077 62 L CA 1.308 56.139 54.840 -0.015 0.000 0.747 62 L CB -0.578 41.443 42.059 -0.064 0.000 0.896 62 L HN 0.005 nan 8.230 nan 0.000 0.432 63 V N -0.098 119.811 119.914 -0.008 0.000 2.295 63 V HA -0.295 3.825 4.120 -0.001 0.000 0.246 63 V C 2.170 178.274 176.094 0.018 0.000 1.049 63 V CA 1.976 64.280 62.300 0.008 0.000 1.024 63 V CB -0.507 31.313 31.823 -0.004 0.000 0.648 63 V HN 0.440 nan 8.190 nan 0.000 0.447 64 D N 0.191 120.594 120.400 0.006 0.000 2.178 64 D HA -0.103 4.537 4.640 -0.001 0.000 0.201 64 D C 2.189 178.499 176.300 0.015 0.000 0.980 64 D CA 1.555 55.559 54.000 0.006 0.000 0.842 64 D CB -0.178 40.620 40.800 -0.003 0.000 0.948 64 D HN 0.457 nan 8.370 nan 0.000 0.472 65 A N 0.355 123.196 122.820 0.035 0.000 1.930 65 A HA -0.122 4.198 4.320 -0.001 0.000 0.217 65 A C 2.356 180.008 177.584 0.113 0.000 1.175 65 A CA 1.703 53.779 52.037 0.064 0.000 0.627 65 A CB -0.712 18.346 19.000 0.096 0.000 0.815 65 A HN 0.168 nan 8.150 nan 0.000 0.443 66 T N 0.258 114.885 114.554 0.122 0.000 2.821 66 T HA -0.065 4.284 4.350 -0.001 0.000 0.267 66 T C 1.427 176.212 174.700 0.141 0.000 1.046 66 T CA 1.102 63.309 62.100 0.178 0.000 1.139 66 T CB -0.223 68.714 68.868 0.115 0.000 0.871 66 T HN 0.181 nan 8.240 nan 0.000 0.454 67 L N 1.625 122.883 121.223 0.059 0.000 2.622 67 L HA 0.099 4.438 4.340 -0.001 0.000 0.233 67 L C 2.812 179.659 176.870 -0.038 0.000 1.156 67 L CA 1.019 55.873 54.840 0.023 0.000 0.866 67 L CB -1.676 40.390 42.059 0.012 0.000 0.980 67 L HN 0.406 nan 8.230 nan 0.000 0.448 68 Q N -1.853 117.875 119.800 -0.120 0.000 2.451 68 Q HA -0.081 4.259 4.340 -0.001 0.000 0.206 68 Q C 1.475 177.208 176.000 -0.446 0.000 0.947 68 Q CA 1.215 56.854 55.803 -0.272 0.000 0.937 68 Q CB -0.971 27.565 28.738 -0.337 0.000 1.025 68 Q HN 0.655 nan 8.270 nan 0.000 0.511 69 H N -1.891 117.193 119.070 0.022 0.000 2.652 69 H HA 0.526 5.082 4.556 -0.001 0.000 0.274 69 H C 0.846 176.189 175.328 0.024 0.000 1.021 69 H CA 0.271 56.334 56.048 0.024 0.000 1.187 69 H CB 1.501 31.281 29.762 0.030 0.000 1.505 69 H HN 0.579 nan 8.280 nan 0.000 0.530 70 G N -1.004 107.841 108.800 0.076 0.000 2.488 70 G HA2 0.383 4.343 3.960 -0.001 0.000 0.301 70 G HA3 0.383 4.343 3.960 -0.001 0.000 0.301 70 G C 0.147 175.067 174.900 0.033 0.000 1.339 70 G CA -0.024 45.113 45.100 0.061 0.000 0.803 70 G HN 0.081 nan 8.290 nan 0.000 0.482 71 E N -1.506 118.711 120.200 0.028 0.000 2.250 71 E HA 0.682 5.031 4.350 -0.001 0.000 0.192 71 E C 1.022 177.636 176.600 0.023 0.000 0.986 71 E CA 1.909 58.320 56.400 0.019 0.000 0.849 71 E CB 0.274 29.982 29.700 0.014 0.000 0.797 71 E HN 2.087 nan 8.360 nan 0.000 0.482 72 A N -1.105 121.735 122.820 0.034 0.000 2.599 72 A HA 0.714 5.033 4.320 -0.001 0.000 0.290 72 A C -1.531 176.085 177.584 0.053 0.000 1.101 72 A CA -0.579 51.480 52.037 0.037 0.000 0.674 72 A CB 0.982 20.000 19.000 0.029 0.000 1.277 72 A HN 0.297 nan 8.150 nan 0.000 0.419 73 I N 1.597 122.198 120.570 0.053 0.000 2.355 73 I HA 0.233 4.402 4.170 -0.001 0.000 0.288 73 I C 0.827 176.989 176.117 0.075 0.000 0.999 73 I CA -0.307 61.033 61.300 0.067 0.000 1.163 73 I CB 1.711 39.743 38.000 0.053 0.000 1.316 73 I HN 0.967 nan 8.210 nan 0.000 0.454 74 D N 3.924 124.392 120.400 0.114 0.000 2.123 74 D HA -0.055 4.585 4.640 -0.001 0.000 0.200 74 D C 0.078 176.450 176.300 0.120 0.000 0.976 74 D CA 1.267 55.349 54.000 0.137 0.000 0.831 74 D CB 0.659 41.595 40.800 0.226 0.000 0.974 74 D HN 0.468 nan 8.370 nan 0.000 0.469 75 T N 0.249 114.858 114.554 0.091 0.000 2.933 75 T HA 0.517 4.867 4.350 -0.001 0.000 0.305 75 T C -0.424 174.254 174.700 -0.036 0.000 1.092 75 T CA -0.586 61.519 62.100 0.008 0.000 1.008 75 T CB 2.377 71.191 68.868 -0.089 0.000 1.102 75 T HN -0.059 nan 8.240 nan 0.000 0.469 76 I N 2.212 122.751 120.570 -0.052 0.000 2.465 76 I HA 0.506 4.675 4.170 -0.001 0.000 0.291 76 I C -0.728 175.310 176.117 -0.131 0.000 1.014 76 I CA -1.128 60.123 61.300 -0.082 0.000 1.093 76 I CB 2.140 40.086 38.000 -0.090 0.000 1.267 76 I HN 0.276 nan 8.210 nan 0.000 0.431 77 V N 4.767 124.608 119.914 -0.121 0.000 2.313 77 V HA 0.172 4.292 4.120 -0.001 0.000 0.278 77 V C 0.399 176.424 176.094 -0.114 0.000 1.017 77 V CA -0.394 61.827 62.300 -0.132 0.000 0.823 77 V CB 1.375 33.135 31.823 -0.105 0.000 1.010 77 V HN 0.772 nan 8.190 nan 0.000 0.443 78 S N 4.411 119.982 115.700 -0.215 0.000 3.036 78 S HA 0.118 4.587 4.470 -0.001 0.000 0.301 78 S C 0.657 175.295 174.600 0.064 0.000 1.205 78 S CA -0.500 57.632 58.200 -0.114 0.000 0.999 78 S CB -0.729 62.233 63.200 -0.397 0.000 1.337 78 S HN 0.789 nan 8.310 nan 0.000 0.515 79 N N 4.368 123.145 118.700 0.127 0.000 3.254 79 N HA 0.044 4.784 4.740 -0.001 0.000 0.308 79 N C -0.790 174.979 175.510 0.431 0.000 1.281 79 N CA -0.309 52.862 53.050 0.201 0.000 1.212 79 N CB 0.031 38.596 38.487 0.130 0.000 1.478 79 N HN 0.486 nan 8.380 nan 0.000 0.548 80 D N 1.638 122.288 120.400 0.418 0.000 2.390 80 D HA 0.067 4.707 4.640 -0.001 0.000 0.249 80 D C -0.096 176.473 176.300 0.449 0.000 1.144 80 D CA 0.436 54.650 54.000 0.356 0.000 0.880 80 D CB 0.690 41.650 40.800 0.266 0.000 1.182 80 D HN 0.573 nan 8.370 nan 0.000 0.451 81 Y N -0.308 119.966 120.300 -0.042 0.000 2.689 81 Y HA 0.678 5.228 4.550 -0.001 0.000 0.333 81 Y C -1.942 173.876 175.900 -0.138 0.000 1.190 81 Y CA -1.417 56.657 58.100 -0.044 0.000 1.063 81 Y CB 1.310 39.702 38.460 -0.114 0.000 1.294 81 Y HN 0.191 nan 8.280 nan 0.000 0.466 82 I N 3.407 123.853 120.570 -0.207 0.000 2.571 82 I HA 0.491 4.660 4.170 -0.001 0.000 0.289 82 I C -2.708 173.348 176.117 -0.102 0.000 1.115 82 I CA -3.178 57.919 61.300 -0.340 0.000 1.045 82 I CB 2.335 40.302 38.000 -0.054 0.000 1.238 82 I HN 0.503 nan 8.210 nan 0.000 0.424 83 P HA 0.007 nan 4.420 nan 0.000 0.262 83 P C -0.610 176.673 177.300 -0.028 0.000 1.182 83 P CA -0.046 63.042 63.100 -0.020 0.000 0.761 83 P CB 0.451 32.109 31.700 -0.070 0.000 0.795 84 R N 5.143 125.621 120.500 -0.036 0.000 2.543 84 R HA 0.155 4.495 4.340 -0.001 0.000 0.277 84 R C -0.897 175.369 176.300 -0.057 0.000 1.074 84 R CA -0.993 55.081 56.100 -0.043 0.000 1.076 84 R CB 0.090 30.344 30.300 -0.076 0.000 0.993 84 R HN 0.410 nan 8.270 nan 0.000 0.459 85 P HA 0.050 nan 4.420 nan 0.000 0.261 85 P C 0.506 177.755 177.300 -0.085 0.000 1.352 85 P CA 0.275 63.327 63.100 -0.080 0.000 0.891 85 P CB 0.376 32.028 31.700 -0.080 0.000 1.383 86 M N 1.058 120.617 119.600 -0.070 0.000 2.337 86 M HA -0.167 4.313 4.480 -0.001 0.000 0.261 86 M C 1.799 178.044 176.300 -0.092 0.000 1.067 86 M CA 1.562 56.824 55.300 -0.064 0.000 1.074 86 M CB -0.650 31.918 32.600 -0.053 0.000 1.395 86 M HN 0.105 nan 8.290 nan 0.000 0.431 87 N N 0.700 119.284 118.700 -0.194 0.000 2.289 87 N HA -0.186 4.554 4.740 -0.001 0.000 0.184 87 N C 1.141 176.460 175.510 -0.319 0.000 1.016 87 N CA 1.124 53.873 53.050 -0.503 0.000 0.872 87 N CB -0.513 37.383 38.487 -0.985 0.000 0.973 87 N HN 0.445 nan 8.380 nan 0.000 0.433 88 R N 0.236 120.630 120.500 -0.176 0.000 2.388 88 R HA 0.302 4.642 4.340 -0.001 0.000 0.247 88 R C 0.137 176.426 176.300 -0.020 0.000 0.931 88 R CA -0.360 55.702 56.100 -0.064 0.000 1.082 88 R CB 0.144 30.395 30.300 -0.083 0.000 1.135 88 R HN 0.227 nan 8.270 nan 0.000 0.525 89 L N 4.098 125.305 121.223 -0.026 0.000 2.540 89 L HA 0.017 4.356 4.340 -0.001 0.000 0.276 89 L C -1.710 175.168 176.870 0.015 0.000 1.212 89 L CA -0.863 53.974 54.840 -0.005 0.000 0.893 89 L CB 0.266 42.323 42.059 -0.003 0.000 1.138 89 L HN -0.122 nan 8.230 nan 0.000 0.491 90 P HA 0.164 nan 4.420 nan 0.000 0.281 90 P C 0.593 177.908 177.300 0.024 0.000 1.281 90 P CA -0.630 62.486 63.100 0.026 0.000 0.811 90 P CB 1.373 33.088 31.700 0.024 0.000 1.154 91 L N -0.916 120.322 121.223 0.026 0.000 2.044 91 L HA -0.004 4.335 4.340 -0.001 0.000 0.205 91 L C 1.457 178.341 176.870 0.024 0.000 1.075 91 L CA 1.299 56.156 54.840 0.028 0.000 0.747 91 L CB -0.543 41.532 42.059 0.028 0.000 0.903 91 L HN 0.425 nan 8.230 nan 0.000 0.435 92 E N -0.228 119.984 120.200 0.020 0.000 2.376 92 E HA 0.135 4.485 4.350 -0.001 0.000 0.266 92 E C 0.904 177.513 176.600 0.014 0.000 1.009 92 E CA 0.581 56.991 56.400 0.016 0.000 0.902 92 E CB 0.599 30.308 29.700 0.014 0.000 0.972 92 E HN 0.362 nan 8.360 nan 0.000 0.439 93 G N 3.255 112.063 108.800 0.013 0.000 2.212 93 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.266 93 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.266 93 G C 0.501 175.407 174.900 0.011 0.000 0.978 93 G CA 0.531 45.637 45.100 0.011 0.000 0.632 93 G HN 0.545 nan 8.290 nan 0.000 0.537 94 T N 2.121 116.684 114.554 0.015 0.000 2.851 94 T HA 0.506 4.855 4.350 -0.001 0.000 0.298 94 T C 1.028 175.740 174.700 0.019 0.000 0.977 94 T CA 0.484 62.593 62.100 0.016 0.000 1.126 94 T CB 1.241 70.121 68.868 0.021 0.000 0.916 94 T HN 1.134 nan 8.240 nan 0.000 0.529 95 S N 2.376 118.086 115.700 0.017 0.000 2.589 95 S HA 0.103 4.573 4.470 -0.001 0.000 0.265 95 S C 1.322 175.938 174.600 0.027 0.000 1.342 95 S CA -0.665 57.546 58.200 0.018 0.000 1.005 95 S CB 0.738 63.946 63.200 0.014 0.000 0.909 95 S HN 0.833 nan 8.310 nan 0.000 0.555 96 E N 1.262 121.477 120.200 0.025 0.000 2.110 96 E HA -0.158 4.191 4.350 -0.001 0.000 0.193 96 E C 2.151 178.774 176.600 0.038 0.000 0.988 96 E CA 1.179 57.598 56.400 0.032 0.000 0.804 96 E CB -0.579 29.134 29.700 0.021 0.000 0.745 96 E HN 0.843 nan 8.360 nan 0.000 0.458 97 A N 1.235 124.073 122.820 0.029 0.000 1.902 97 A HA -0.213 4.107 4.320 -0.001 0.000 0.217 97 A C 1.779 179.384 177.584 0.035 0.000 1.181 97 A CA 1.891 53.946 52.037 0.029 0.000 0.623 97 A CB -0.479 18.533 19.000 0.019 0.000 0.818 97 A HN 0.252 nan 8.150 nan 0.000 0.443 98 D N -0.194 120.224 120.400 0.029 0.000 2.178 98 D HA -0.064 4.576 4.640 -0.001 0.000 0.202 98 D C 1.772 178.101 176.300 0.047 0.000 0.974 98 D CA 0.857 54.872 54.000 0.025 0.000 0.841 98 D CB -0.281 40.527 40.800 0.013 0.000 0.953 98 D HN 0.537 nan 8.370 nan 0.000 0.478 99 I N 0.549 121.163 120.570 0.074 0.000 2.202 99 I HA -0.211 3.959 4.170 -0.001 0.000 0.242 99 I C 2.363 178.611 176.117 0.217 0.000 1.091 99 I CA 1.030 62.411 61.300 0.136 0.000 1.368 99 I CB -0.051 38.034 38.000 0.143 0.000 1.058 99 I HN -0.127 nan 8.210 nan 0.000 0.410 100 R N 0.122 120.716 120.500 0.158 0.000 2.115 100 R HA -0.188 4.151 4.340 -0.001 0.000 0.230 100 R C 2.255 178.647 176.300 0.154 0.000 1.111 100 R CA 1.021 57.223 56.100 0.170 0.000 0.976 100 R CB -0.320 30.032 30.300 0.087 0.000 0.870 100 R HN 0.463 nan 8.270 nan 0.000 0.445 101 Q N 0.440 120.292 119.800 0.088 0.000 2.167 101 Q HA -0.169 4.171 4.340 -0.001 0.000 0.202 101 Q C 2.007 178.018 176.000 0.018 0.000 0.970 101 Q CA 1.192 57.021 55.803 0.043 0.000 0.855 101 Q CB 0.087 28.827 28.738 0.003 0.000 0.911 101 Q HN 0.163 nan 8.270 nan 0.000 0.438 102 M N -0.294 119.311 119.600 0.009 0.000 2.065 102 M HA -0.138 4.341 4.480 -0.001 0.000 0.259 102 M C 1.352 177.570 176.300 -0.138 0.000 1.069 102 M CA 1.765 57.010 55.300 -0.093 0.000 1.110 102 M CB -0.329 32.176 32.600 -0.158 0.000 1.328 102 M HN 0.255 nan 8.290 nan 0.000 0.405 103 F N -0.313 119.638 119.950 0.002 0.000 2.234 103 F HA -0.125 4.401 4.527 -0.001 0.000 0.299 103 F C 2.399 178.217 175.800 0.030 0.000 1.087 103 F CA 1.428 59.432 58.000 0.007 0.000 1.340 103 F CB -0.497 38.506 39.000 0.005 0.000 1.031 103 F HN 0.213 nan 8.300 nan 0.000 0.500 104 E N 0.607 120.932 120.200 0.210 0.000 2.051 104 E HA -0.168 4.182 4.350 -0.001 0.000 0.192 104 E C 2.169 178.865 176.600 0.160 0.000 0.991 104 E CA 1.449 57.950 56.400 0.168 0.000 0.799 104 E CB -0.325 29.451 29.700 0.126 0.000 0.748 104 E HN 0.235 nan 8.360 nan 0.000 0.449 105 A N -0.348 122.503 122.820 0.052 0.000 1.970 105 A HA 0.042 4.361 4.320 -0.001 0.000 0.216 105 A C 1.906 179.477 177.584 -0.022 0.000 1.170 105 A CA 0.951 52.960 52.037 -0.047 0.000 0.645 105 A CB -0.153 18.721 19.000 -0.210 0.000 0.816 105 A HN 0.300 nan 8.150 nan 0.000 0.447 106 L N -1.325 119.895 121.223 -0.006 0.000 2.693 106 L HA 0.210 4.549 4.340 -0.001 0.000 0.235 106 L C 1.415 178.324 176.870 0.065 0.000 1.127 106 L CA 0.455 55.295 54.840 0.001 0.000 0.914 106 L CB 0.513 42.492 42.059 -0.134 0.000 1.193 106 L HN 0.282 nan 8.230 nan 0.000 0.502 107 S N -0.977 114.800 115.700 0.128 0.000 3.448 107 S HA 0.171 4.641 4.470 -0.001 0.000 0.254 107 S C 1.463 176.172 174.600 0.182 0.000 1.102 107 S CA -0.178 58.116 58.200 0.157 0.000 0.797 107 S CB 0.280 63.624 63.200 0.240 0.000 0.891 107 S HN -0.008 nan 8.310 nan 0.000 0.474 108 I N 2.175 122.867 120.570 0.203 0.000 2.286 108 I HA 0.079 4.249 4.170 -0.001 0.000 0.245 108 I C 1.920 178.148 176.117 0.186 0.000 1.104 108 I CA 0.705 62.103 61.300 0.164 0.000 1.397 108 I CB -0.958 37.126 38.000 0.140 0.000 1.072 108 I HN 0.235 nan 8.210 nan 0.000 0.417 109 F N 3.005 123.009 119.950 0.090 0.000 2.069 109 F HA -0.157 4.370 4.527 -0.000 0.000 0.298 109 F C -0.462 175.407 175.800 0.114 0.000 1.113 109 F CA 1.846 59.900 58.000 0.090 0.000 1.214 109 F CB -1.734 37.333 39.000 0.112 0.000 0.978 109 F HN 0.084 nan 8.300 nan 0.000 0.474 110 P HA -0.195 nan 4.420 nan 0.000 0.215 110 P C 2.168 179.651 177.300 0.306 0.000 1.153 110 P CA 1.929 65.304 63.100 0.458 0.000 0.853 110 P CB -0.217 31.789 31.700 0.510 0.000 0.788 111 I N -0.751 119.926 120.570 0.179 0.000 2.179 111 I HA -0.222 3.947 4.170 -0.001 0.000 0.242 111 I C 2.566 178.718 176.117 0.058 0.000 1.088 111 I CA 1.304 62.662 61.300 0.097 0.000 1.357 111 I CB -0.630 37.403 38.000 0.054 0.000 1.051 111 I HN -0.158 nan 8.210 nan 0.000 0.409 112 L N -0.026 121.202 121.223 0.007 0.000 2.191 112 L HA -0.217 4.122 4.340 -0.001 0.000 0.212 112 L C 2.456 179.266 176.870 -0.099 0.000 1.103 112 L CA 0.980 55.777 54.840 -0.071 0.000 0.769 112 L CB -0.370 41.600 42.059 -0.148 0.000 0.908 112 L HN 0.371 nan 8.230 nan 0.000 0.438 113 L N -0.427 120.744 121.223 -0.087 0.000 2.007 113 L HA -0.206 4.134 4.340 -0.001 0.000 0.205 113 L C 2.532 179.412 176.870 0.017 0.000 1.073 113 L CA 1.238 56.035 54.840 -0.072 0.000 0.744 113 L CB -0.132 41.919 42.059 -0.014 0.000 0.898 113 L HN 0.230 nan 8.230 nan 0.000 0.435 114 L N -0.132 121.159 121.223 0.113 0.000 2.013 114 L HA -0.351 3.989 4.340 -0.001 0.000 0.212 114 L C 2.657 179.571 176.870 0.074 0.000 1.073 114 L CA 1.854 56.783 54.840 0.148 0.000 0.753 114 L CB -0.368 41.851 42.059 0.266 0.000 0.890 114 L HN 0.518 nan 8.230 nan 0.000 0.432 115 Q N -0.394 119.435 119.800 0.048 0.000 2.014 115 Q HA -0.278 4.061 4.340 -0.001 0.000 0.207 115 Q C 2.223 178.227 176.000 0.006 0.000 0.993 115 Q CA 2.827 58.641 55.803 0.019 0.000 0.850 115 Q CB -0.118 28.623 28.738 0.004 0.000 0.916 115 Q HN 0.663 nan 8.270 nan 0.000 0.417 116 S N -0.714 114.980 115.700 -0.010 0.000 2.469 116 S HA -0.041 4.429 4.470 -0.001 0.000 0.238 116 S C 1.781 176.377 174.600 -0.006 0.000 0.998 116 S CA 0.849 59.039 58.200 -0.017 0.000 0.957 116 S CB -0.106 63.070 63.200 -0.040 0.000 0.764 116 S HN 0.463 nan 8.310 nan 0.000 0.514 117 A N 1.492 124.315 122.820 0.005 0.000 2.132 117 A HA 0.299 4.619 4.320 -0.001 0.000 0.213 117 A C 2.058 179.653 177.584 0.018 0.000 1.154 117 A CA 0.438 52.483 52.037 0.012 0.000 0.753 117 A CB -0.435 18.576 19.000 0.018 0.000 0.826 117 A HN 0.527 nan 8.150 nan 0.000 0.469 118 I N 0.298 120.880 120.570 0.020 0.000 2.099 118 I HA -0.284 3.886 4.170 -0.001 0.000 0.239 118 I C 2.994 179.119 176.117 0.013 0.000 1.066 118 I CA 1.616 62.928 61.300 0.020 0.000 1.324 118 I CB -1.585 36.425 38.000 0.018 0.000 1.037 118 I HN 0.354 nan 8.210 nan 0.000 0.401 119 A N 2.146 124.971 122.820 0.009 0.000 1.869 119 A HA -0.171 4.148 4.320 -0.001 0.000 0.218 119 A C 0.414 178.002 177.584 0.008 0.000 1.203 119 A CA 2.490 54.531 52.037 0.006 0.000 0.638 119 A CB -2.260 16.742 19.000 0.003 0.000 0.831 119 A HN 0.384 nan 8.150 nan 0.000 0.450 120 P HA -0.100 nan 4.420 nan 0.000 0.216 120 P C 1.413 178.722 177.300 0.015 0.000 1.153 120 P CA 0.885 63.991 63.100 0.010 0.000 0.844 120 P CB -0.155 31.551 31.700 0.010 0.000 0.787 121 L N 0.199 121.432 121.223 0.017 0.000 2.046 121 L HA -0.070 4.270 4.340 -0.001 0.000 0.208 121 L C 3.080 179.961 176.870 0.019 0.000 1.077 121 L CA 1.743 56.596 54.840 0.022 0.000 0.747 121 L CB -1.434 40.640 42.059 0.025 0.000 0.896 121 L HN -0.096 nan 8.230 nan 0.000 0.432 122 R N -0.430 120.080 120.500 0.016 0.000 2.075 122 R HA -0.144 4.196 4.340 -0.001 0.000 0.232 122 R C 2.190 178.497 176.300 0.011 0.000 1.126 122 R CA 1.362 57.470 56.100 0.013 0.000 0.963 122 R CB -0.264 30.042 30.300 0.010 0.000 0.858 122 R HN 0.315 nan 8.270 nan 0.000 0.435 123 A N 0.747 123.573 122.820 0.010 0.000 1.972 123 A HA -0.051 4.269 4.320 -0.001 0.000 0.219 123 A C 2.225 179.815 177.584 0.010 0.000 1.169 123 A CA 1.533 53.575 52.037 0.008 0.000 0.635 123 A CB -0.617 18.387 19.000 0.007 0.000 0.810 123 A HN 0.532 nan 8.150 nan 0.000 0.446 124 A N -1.995 120.833 122.820 0.013 0.000 2.235 124 A HA 0.388 4.708 4.320 -0.001 0.000 0.208 124 A C 1.836 179.429 177.584 0.015 0.000 1.172 124 A CA 1.304 53.349 52.037 0.015 0.000 0.786 124 A CB -0.888 18.124 19.000 0.019 0.000 0.804 124 A HN 1.860 nan 8.150 nan 0.000 0.479 125 G N -3.088 105.721 108.800 0.014 0.000 2.194 125 G HA2 0.300 4.259 3.960 -0.001 0.000 0.236 125 G HA3 0.300 4.259 3.960 -0.001 0.000 0.236 125 G C 1.091 176.001 174.900 0.017 0.000 0.987 125 G CA 0.341 45.449 45.100 0.013 0.000 0.635 125 G HN 2.395 nan 8.290 nan 0.000 0.520 126 G N -1.573 107.240 108.800 0.021 0.000 2.351 126 G HA2 0.659 4.619 3.960 -0.001 0.000 0.353 126 G HA3 0.659 4.619 3.960 -0.001 0.000 0.353 126 G C -0.458 174.463 174.900 0.035 0.000 1.358 126 G CA 1.191 46.306 45.100 0.025 0.000 0.995 126 G HN 2.488 nan 8.290 nan 0.000 0.611 127 A N -1.324 121.521 122.820 0.043 0.000 2.361 127 A HA 0.916 5.235 4.320 -0.001 0.000 0.297 127 A C -0.470 177.159 177.584 0.075 0.000 1.036 127 A CA 0.495 52.567 52.037 0.058 0.000 0.589 127 A CB 0.465 19.496 19.000 0.052 0.000 1.418 127 A HN 2.105 nan 8.150 nan 0.000 0.539 128 S N -0.703 115.054 115.700 0.095 0.000 2.503 128 S HA 0.724 5.193 4.470 -0.001 0.000 0.301 128 S C -0.973 173.685 174.600 0.096 0.000 1.087 128 S CA -0.527 57.766 58.200 0.154 0.000 1.042 128 S CB 1.656 64.979 63.200 0.205 0.000 1.043 128 S HN 1.248 nan 8.310 nan 0.000 0.489 129 V N 3.535 123.517 119.914 0.113 0.000 2.482 129 V HA 0.481 4.600 4.120 -0.001 0.000 0.295 129 V C -0.948 175.178 176.094 0.054 0.000 1.026 129 V CA -0.470 61.821 62.300 -0.014 0.000 0.856 129 V CB 1.179 32.983 31.823 -0.031 0.000 1.001 129 V HN 0.809 nan 8.190 nan 0.000 0.424 130 I N 5.132 125.668 120.570 -0.056 0.000 2.382 130 I HA 0.467 4.636 4.170 -0.001 0.000 0.285 130 I C -0.835 175.217 176.117 -0.109 0.000 1.007 130 I CA -0.238 61.107 61.300 0.075 0.000 1.142 130 I CB 1.254 39.277 38.000 0.039 0.000 1.289 130 I HN 0.385 nan 8.210 nan 0.000 0.453 131 F N 6.383 126.412 119.950 0.131 0.000 2.420 131 F HA 0.351 4.877 4.527 -0.001 0.000 0.352 131 F C 0.392 176.243 175.800 0.085 0.000 1.108 131 F CA -0.608 57.462 58.000 0.116 0.000 1.162 131 F CB 0.658 39.738 39.000 0.133 0.000 1.118 131 F HN 0.190 nan 8.300 nan 0.000 0.510 132 I N 3.754 124.427 120.570 0.171 0.000 2.337 132 I HA 0.144 4.314 4.170 -0.001 0.000 0.291 132 I C 0.864 177.148 176.117 0.278 0.000 1.046 132 I CA -0.092 61.246 61.300 0.064 0.000 1.324 132 I CB 0.308 38.202 38.000 -0.178 0.000 1.409 132 I HN 0.772 nan 8.210 nan 0.000 0.494 133 T N 2.265 116.996 114.554 0.295 0.000 2.090 133 T HA 0.494 4.843 4.350 -0.001 0.000 0.179 133 T C 0.408 175.359 174.700 0.419 0.000 0.687 133 T CA -0.328 61.984 62.100 0.353 0.000 1.523 133 T CB 1.208 70.269 68.868 0.322 0.000 3.135 133 T HN 0.475 nan 8.240 nan 0.000 0.403 134 S N -1.018 114.903 115.700 0.369 0.000 2.586 134 S HA 0.407 4.877 4.470 -0.001 0.000 0.277 134 S C 0.868 175.730 174.600 0.438 0.000 1.131 134 S CA 0.162 58.584 58.200 0.371 0.000 0.848 134 S CB 1.118 64.462 63.200 0.240 0.000 1.091 134 S HN 1.051 nan 8.310 nan 0.000 0.453 135 S N 1.706 117.660 115.700 0.423 0.000 2.419 135 S HA -0.129 4.341 4.470 -0.001 0.000 0.235 135 S C 1.846 176.648 174.600 0.336 0.000 1.019 135 S CA 1.759 60.257 58.200 0.496 0.000 0.982 135 S CB -1.189 62.273 63.200 0.437 0.000 0.789 135 S HN 1.536 nan 8.310 nan 0.000 0.490 136 V N -0.557 119.487 119.914 0.217 0.000 3.444 136 V HA 0.344 4.463 4.120 -0.001 0.000 0.271 136 V C 2.044 178.135 176.094 -0.005 0.000 1.188 136 V CA 0.925 63.278 62.300 0.088 0.000 1.168 136 V CB -1.520 30.345 31.823 0.071 0.000 0.810 136 V HN 0.484 nan 8.190 nan 0.000 0.500 137 G N -0.178 108.636 108.800 0.024 0.000 2.848 137 G HA2 -0.014 3.945 3.960 -0.001 0.000 0.208 137 G HA3 -0.014 3.945 3.960 -0.001 0.000 0.208 137 G C 1.389 176.067 174.900 -0.369 0.000 1.152 137 G CA 0.636 45.669 45.100 -0.112 0.000 0.789 137 G HN 0.515 nan 8.290 nan 0.000 0.531 138 K N -1.071 119.103 120.400 -0.378 0.000 2.567 138 K HA 0.344 4.663 4.320 -0.001 0.000 0.199 138 K C 0.727 177.218 176.600 -0.182 0.000 1.412 138 K CA 0.939 56.952 56.287 -0.457 0.000 1.020 138 K CB 0.652 32.634 32.500 -0.863 0.000 1.487 138 K HN 0.143 nan 8.250 nan 0.000 0.531 139 K N 2.604 122.967 120.400 -0.062 0.000 2.413 139 K HA 0.488 4.807 4.320 -0.001 0.000 0.257 139 K C -2.815 173.798 176.600 0.021 0.000 0.946 139 K CA -2.109 54.174 56.287 -0.006 0.000 0.823 139 K CB 0.666 33.184 32.500 0.030 0.000 1.109 139 K HN 0.040 nan 8.250 nan 0.000 0.427 140 P HA 0.304 nan 4.420 nan 0.000 0.269 140 P C -0.771 176.505 177.300 -0.040 0.000 1.215 140 P CA -0.253 62.832 63.100 -0.025 0.000 0.780 140 P CB 0.704 32.384 31.700 -0.033 0.000 0.898 141 L N 1.321 122.466 121.223 -0.130 0.000 2.408 141 L HA 0.404 4.744 4.340 -0.001 0.000 0.268 141 L C 1.536 178.205 176.870 -0.336 0.000 0.986 141 L CA -0.927 53.721 54.840 -0.320 0.000 0.820 141 L CB 1.958 43.642 42.059 -0.625 0.000 1.303 141 L HN 0.343 nan 8.230 nan 0.000 0.411 142 A N 2.628 125.282 122.820 -0.277 0.000 1.940 142 A HA -0.232 4.087 4.320 -0.001 0.000 0.219 142 A C 1.559 179.094 177.584 -0.082 0.000 1.176 142 A CA 1.943 53.911 52.037 -0.115 0.000 0.631 142 A CB -0.671 18.330 19.000 0.001 0.000 0.814 142 A HN 0.822 nan 8.150 nan 0.000 0.446 143 Y N -1.677 118.632 120.300 0.015 0.000 2.529 143 Y HA 0.329 4.879 4.550 -0.001 0.000 0.290 143 Y C 0.381 176.266 175.900 -0.025 0.000 1.177 143 Y CA 0.117 58.210 58.100 -0.012 0.000 1.305 143 Y CB -1.108 37.335 38.460 -0.028 0.000 1.047 143 Y HN 0.304 nan 8.280 nan 0.000 0.522 144 N N 2.510 121.158 118.700 -0.086 0.000 2.735 144 N HA 0.167 4.907 4.740 -0.001 0.000 0.312 144 N C -2.221 173.297 175.510 0.013 0.000 1.843 144 N CA -1.262 51.793 53.050 0.009 0.000 0.945 144 N CB 0.674 39.183 38.487 0.036 0.000 1.299 144 N HN 0.155 nan 8.380 nan 0.000 0.489 145 P HA -0.036 nan 4.420 nan 0.000 0.237 145 P C 0.525 177.831 177.300 0.010 0.000 1.178 145 P CA 0.764 63.869 63.100 0.008 0.000 0.766 145 P CB 0.655 32.364 31.700 0.014 0.000 0.876 146 L N -3.025 118.204 121.223 0.011 0.000 2.663 146 L HA 0.155 4.494 4.340 -0.001 0.000 0.218 146 L C 2.600 179.412 176.870 -0.098 0.000 1.043 146 L CA 0.008 54.827 54.840 -0.035 0.000 0.876 146 L CB -0.668 41.387 42.059 -0.007 0.000 1.263 146 L HN -0.218 nan 8.230 nan 0.000 0.486 147 Y N 1.362 121.568 120.300 -0.157 0.000 2.224 147 Y HA -0.166 4.384 4.550 -0.001 0.000 0.289 147 Y C 2.145 177.946 175.900 -0.165 0.000 1.146 147 Y CA 1.796 59.790 58.100 -0.177 0.000 1.182 147 Y CB -0.167 38.207 38.460 -0.143 0.000 0.983 147 Y HN 0.091 nan 8.280 nan 0.000 0.524 148 G N 0.223 108.991 108.800 -0.054 0.000 2.453 148 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.215 148 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.215 148 G C -0.520 174.282 174.900 -0.164 0.000 1.201 148 G CA 0.927 45.958 45.100 -0.115 0.000 0.784 148 G HN 0.318 nan 8.290 nan 0.000 0.545 149 P HA -0.165 nan 4.420 nan 0.000 0.218 149 P C 2.190 179.383 177.300 -0.179 0.000 1.154 149 P CA 2.345 65.398 63.100 -0.077 0.000 0.872 149 P CB -0.125 31.581 31.700 0.009 0.000 0.790 150 A N -0.944 121.582 122.820 -0.490 0.000 1.929 150 A HA -0.156 4.163 4.320 -0.001 0.000 0.216 150 A C 2.211 179.628 177.584 -0.277 0.000 1.176 150 A CA 1.201 52.905 52.037 -0.555 0.000 0.628 150 A CB -0.716 17.797 19.000 -0.812 0.000 0.816 150 A HN 0.007 nan 8.150 nan 0.000 0.444 151 R N -0.266 120.037 120.500 -0.328 0.000 2.073 151 R HA -0.004 4.335 4.340 -0.001 0.000 0.229 151 R C 2.403 178.633 176.300 -0.117 0.000 1.120 151 R CA 1.306 57.267 56.100 -0.231 0.000 0.967 151 R CB -1.107 28.991 30.300 -0.337 0.000 0.862 151 R HN 0.500 nan 8.270 nan 0.000 0.436 152 A N 1.418 124.163 122.820 -0.125 0.000 1.978 152 A HA -0.109 4.211 4.320 -0.001 0.000 0.220 152 A C 2.384 179.929 177.584 -0.066 0.000 1.170 152 A CA 1.821 53.797 52.037 -0.102 0.000 0.636 152 A CB -0.492 18.455 19.000 -0.089 0.000 0.810 152 A HN 0.350 nan 8.150 nan 0.000 0.448 153 A N -1.179 121.625 122.820 -0.027 0.000 1.902 153 A HA -0.084 4.235 4.320 -0.001 0.000 0.217 153 A C 2.279 179.840 177.584 -0.039 0.000 1.181 153 A CA 2.247 54.289 52.037 0.009 0.000 0.623 153 A CB -1.087 17.980 19.000 0.111 0.000 0.818 153 A HN 0.417 nan 8.150 nan 0.000 0.443 154 T N -0.710 113.813 114.554 -0.051 0.000 2.985 154 T HA -0.013 4.337 4.350 -0.001 0.000 0.266 154 T C 1.791 176.390 174.700 -0.168 0.000 1.076 154 T CA 1.200 63.230 62.100 -0.116 0.000 1.135 154 T CB -0.128 68.713 68.868 -0.045 0.000 0.890 154 T HN 0.146 nan 8.240 nan 0.000 0.480 155 V N 1.684 121.555 119.914 -0.072 0.000 2.453 155 V HA -0.085 4.034 4.120 -0.001 0.000 0.247 155 V C 2.841 178.881 176.094 -0.091 0.000 1.048 155 V CA 1.517 63.798 62.300 -0.031 0.000 1.049 155 V CB -1.029 30.775 31.823 -0.032 0.000 0.672 155 V HN 0.494 nan 8.190 nan 0.000 0.457 156 A N 0.045 122.804 122.820 -0.101 0.000 1.933 156 A HA -0.184 4.136 4.320 -0.001 0.000 0.218 156 A C 2.152 179.673 177.584 -0.106 0.000 1.175 156 A CA 1.988 53.970 52.037 -0.092 0.000 0.628 156 A CB -0.534 18.424 19.000 -0.071 0.000 0.814 156 A HN 0.462 nan 8.150 nan 0.000 0.444 157 L N 0.063 121.201 121.223 -0.141 0.000 1.989 157 L HA -0.145 4.195 4.340 -0.001 0.000 0.211 157 L C 2.366 179.112 176.870 -0.207 0.000 1.071 157 L CA 2.211 56.945 54.840 -0.178 0.000 0.749 157 L CB -0.721 41.190 42.059 -0.247 0.000 0.890 157 L HN 0.148 nan 8.230 nan 0.000 0.431 158 V N 0.257 120.005 119.914 -0.277 0.000 2.252 158 V HA -0.341 3.778 4.120 -0.001 0.000 0.249 158 V C 2.580 178.614 176.094 -0.099 0.000 1.056 158 V CA 2.324 64.508 62.300 -0.192 0.000 1.022 158 V CB -0.787 30.959 31.823 -0.129 0.000 0.641 158 V HN 0.560 nan 8.190 nan 0.000 0.445 159 E N -0.251 119.899 120.200 -0.083 0.000 2.058 159 E HA -0.236 4.114 4.350 -0.001 0.000 0.194 159 E C 2.410 178.975 176.600 -0.059 0.000 0.997 159 E CA 1.708 58.070 56.400 -0.063 0.000 0.801 159 E CB -0.309 29.355 29.700 -0.059 0.000 0.746 159 E HN 0.536 nan 8.360 nan 0.000 0.450 160 S N 0.254 115.917 115.700 -0.063 0.000 2.345 160 S HA -0.075 4.395 4.470 -0.001 0.000 0.219 160 S C 2.165 176.738 174.600 -0.045 0.000 1.031 160 S CA 1.004 59.174 58.200 -0.050 0.000 0.984 160 S CB -0.181 62.990 63.200 -0.049 0.000 0.874 160 S HN 0.320 nan 8.310 nan 0.000 0.451 161 A N 1.357 124.146 122.820 -0.052 0.000 1.978 161 A HA 0.081 4.401 4.320 -0.001 0.000 0.220 161 A C 2.353 179.918 177.584 -0.032 0.000 1.170 161 A CA 1.957 53.972 52.037 -0.036 0.000 0.636 161 A CB -1.239 17.741 19.000 -0.034 0.000 0.810 161 A HN 0.768 nan 8.150 nan 0.000 0.448 162 A N -0.461 122.332 122.820 -0.045 0.000 2.067 162 A HA -0.075 4.245 4.320 -0.001 0.000 0.219 162 A C 1.897 179.456 177.584 -0.042 0.000 1.158 162 A CA 1.476 53.482 52.037 -0.053 0.000 0.661 162 A CB -0.261 18.688 19.000 -0.085 0.000 0.801 162 A HN 0.366 nan 8.150 nan 0.000 0.452 163 K N 0.064 120.443 120.400 -0.034 0.000 2.280 163 K HA -0.107 4.212 4.320 -0.001 0.000 0.202 163 K C 1.824 178.413 176.600 -0.019 0.000 1.047 163 K CA 1.857 58.129 56.287 -0.025 0.000 0.942 163 K CB -0.723 31.763 32.500 -0.023 0.000 0.739 163 K HN 0.759 nan 8.250 nan 0.000 0.457 164 T N -2.377 112.166 114.554 -0.018 0.000 3.026 164 T HA 0.177 4.526 4.350 -0.001 0.000 0.245 164 T C 2.053 176.747 174.700 -0.010 0.000 1.004 164 T CA -0.239 61.853 62.100 -0.012 0.000 1.069 164 T CB -0.280 68.581 68.868 -0.011 0.000 1.005 164 T HN -0.012 nan 8.240 nan 0.000 0.472 165 L N 1.647 122.863 121.223 -0.011 0.000 2.291 165 L HA 0.087 4.426 4.340 -0.001 0.000 0.214 165 L C 2.765 179.628 176.870 -0.012 0.000 1.120 165 L CA 0.639 55.475 54.840 -0.006 0.000 0.799 165 L CB -0.646 41.413 42.059 0.001 0.000 0.925 165 L HN 0.274 nan 8.230 nan 0.000 0.446 166 S N -0.047 115.640 115.700 -0.023 0.000 2.419 166 S HA -0.188 4.281 4.470 -0.001 0.000 0.235 166 S C 2.037 176.631 174.600 -0.009 0.000 1.019 166 S CA 1.093 59.278 58.200 -0.025 0.000 0.982 166 S CB -0.223 62.959 63.200 -0.030 0.000 0.789 166 S HN 0.279 nan 8.310 nan 0.000 0.490 167 R N 1.746 122.242 120.500 -0.006 0.000 2.236 167 R HA 0.049 4.388 4.340 -0.001 0.000 0.208 167 R C 0.486 176.787 176.300 0.002 0.000 1.036 167 R CA 0.928 57.027 56.100 -0.001 0.000 1.001 167 R CB -0.285 30.014 30.300 -0.001 0.000 0.896 167 R HN 0.182 nan 8.270 nan 0.000 0.464 168 D N -1.108 119.293 120.400 0.002 0.000 2.342 168 D HA 0.194 4.834 4.640 -0.001 0.000 0.221 168 D C 0.536 176.840 176.300 0.008 0.000 1.101 168 D CA 0.772 54.775 54.000 0.005 0.000 0.837 168 D CB 0.589 41.393 40.800 0.006 0.000 0.938 168 D HN 0.360 nan 8.370 nan 0.000 0.508 169 G N 1.375 110.179 108.800 0.007 0.000 2.143 169 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.248 169 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.248 169 G C 0.292 175.201 174.900 0.015 0.000 0.991 169 G CA -0.272 44.835 45.100 0.012 0.000 0.689 169 G HN 0.384 nan 8.290 nan 0.000 0.522 170 I N 1.576 122.151 120.570 0.008 0.000 2.307 170 I HA 0.351 4.521 4.170 -0.001 0.000 0.287 170 I C 0.571 176.678 176.117 -0.016 0.000 1.054 170 I CA -0.643 60.664 61.300 0.012 0.000 1.218 170 I CB 0.859 38.869 38.000 0.018 0.000 1.398 170 I HN -0.023 nan 8.210 nan 0.000 0.475 171 L N 7.036 128.246 121.223 -0.021 0.000 2.261 171 L HA 0.380 4.719 4.340 -0.001 0.000 0.289 171 L C -0.565 176.134 176.870 -0.284 0.000 1.059 171 L CA -0.687 54.063 54.840 -0.150 0.000 0.816 171 L CB 0.504 42.539 42.059 -0.039 0.000 1.191 171 L HN 0.354 nan 8.230 nan 0.000 0.431 172 L N 4.629 125.630 121.223 -0.369 0.000 2.307 172 L HA 0.525 4.864 4.340 -0.001 0.000 0.282 172 L C -0.470 176.123 176.870 -0.461 0.000 1.051 172 L CA -0.129 54.592 54.840 -0.198 0.000 0.804 172 L CB 0.888 42.953 42.059 0.011 0.000 1.197 172 L HN 0.265 nan 8.230 nan 0.000 0.431 173 Y N 0.929 121.385 120.300 0.259 0.000 2.588 173 Y HA 0.802 5.352 4.550 -0.001 0.000 0.343 173 Y C -0.156 175.915 175.900 0.286 0.000 1.065 173 Y CA -1.200 57.047 58.100 0.245 0.000 1.038 173 Y CB 2.006 40.665 38.460 0.331 0.000 1.297 173 Y HN 0.566 nan 8.280 nan 0.000 0.467 174 A N 2.188 125.218 122.820 0.350 0.000 2.374 174 A HA 0.839 5.159 4.320 -0.001 0.000 0.305 174 A C -1.453 176.194 177.584 0.105 0.000 1.053 174 A CA -0.609 51.599 52.037 0.285 0.000 0.726 174 A CB 0.723 19.905 19.000 0.303 0.000 1.229 174 A HN 0.673 nan 8.150 nan 0.000 0.431 175 I N 2.101 122.707 120.570 0.060 0.000 2.378 175 I HA 0.494 4.663 4.170 -0.001 0.000 0.291 175 I C 0.681 176.684 176.117 -0.190 0.000 0.992 175 I CA -0.562 60.680 61.300 -0.096 0.000 1.154 175 I CB 2.219 40.155 38.000 -0.107 0.000 1.315 175 I HN 0.755 nan 8.210 nan 0.000 0.448 176 G N 7.614 116.137 108.800 -0.462 0.000 3.102 176 G HA2 0.475 4.434 3.960 -0.001 0.000 0.345 176 G HA3 0.475 4.434 3.960 -0.001 0.000 0.345 176 G C -2.757 172.227 174.900 0.139 0.000 1.200 176 G CA -1.131 43.874 45.100 -0.157 0.000 1.163 176 G HN 0.285 nan 8.290 nan 0.000 0.465 177 P HA 0.276 nan 4.420 nan 0.000 0.277 177 P C -0.881 176.670 177.300 0.418 0.000 1.240 177 P CA -0.623 62.708 63.100 0.386 0.000 0.798 177 P CB 2.207 34.145 31.700 0.398 0.000 0.979 178 N N 1.307 120.219 118.700 0.354 0.000 2.405 178 N HA 0.279 5.019 4.740 -0.001 0.000 0.274 178 N C -0.582 174.913 175.510 -0.025 0.000 1.170 178 N CA -0.615 52.510 53.050 0.125 0.000 0.848 178 N CB 0.691 39.169 38.487 -0.015 0.000 1.629 178 N HN 0.342 nan 8.380 nan 0.000 0.481 179 F N 0.032 119.712 119.950 -0.449 0.000 3.091 179 F HA -0.256 4.270 4.527 -0.001 0.000 0.288 179 F C -0.213 175.356 175.800 -0.386 0.000 0.907 179 F CA 0.345 57.783 58.000 -0.937 0.000 1.028 179 F CB -1.497 37.229 39.000 -0.456 0.000 1.022 179 F HN 0.367 nan 8.300 nan 0.000 0.665 180 F N 2.260 122.101 119.950 -0.181 0.000 2.388 180 F HA 0.338 4.865 4.527 -0.001 0.000 0.358 180 F C 0.529 176.452 175.800 0.205 0.000 1.122 180 F CA -0.968 57.128 58.000 0.159 0.000 1.056 180 F CB 0.489 39.731 39.000 0.405 0.000 1.155 180 F HN 0.075 nan 8.300 nan 0.000 0.461 181 N N 5.554 124.204 118.700 -0.083 0.000 2.417 181 N HA -0.021 4.719 4.740 -0.001 0.000 0.272 181 N C -1.414 173.751 175.510 -0.575 0.000 1.304 181 N CA 0.185 53.127 53.050 -0.180 0.000 0.906 181 N CB -0.000 38.428 38.487 -0.098 0.000 1.135 181 N HN 0.905 nan 8.380 nan 0.000 0.483 182 N N 2.732 121.187 118.700 -0.408 0.000 2.484 182 N HA 0.353 5.093 4.740 -0.001 0.000 0.269 182 N C -2.604 172.807 175.510 -0.165 0.000 1.237 182 N CA -1.322 51.467 53.050 -0.435 0.000 0.838 182 N CB 1.850 39.967 38.487 -0.618 0.000 1.593 182 N HN 0.081 nan 8.380 nan 0.000 0.485 183 P HA -0.113 nan 4.420 nan 0.000 0.219 183 P C 0.579 177.773 177.300 -0.177 0.000 1.146 183 P CA 1.380 64.402 63.100 -0.130 0.000 0.808 183 P CB 0.073 31.692 31.700 -0.134 0.000 0.779 184 T N -1.965 112.426 114.554 -0.272 0.000 2.852 184 T HA -0.026 4.324 4.350 -0.001 0.000 0.256 184 T C 1.401 175.725 174.700 -0.627 0.000 1.038 184 T CA 1.292 63.074 62.100 -0.531 0.000 1.141 184 T CB -0.625 67.708 68.868 -0.893 0.000 0.869 184 T HN 0.068 nan 8.240 nan 0.000 0.439 185 Y N -0.808 119.391 120.300 -0.168 0.000 2.524 185 Y HA 0.452 5.001 4.550 -0.001 0.000 0.270 185 Y C 0.321 175.850 175.900 -0.619 0.000 1.094 185 Y CA -1.042 56.819 58.100 -0.399 0.000 1.276 185 Y CB 0.397 38.621 38.460 -0.394 0.000 1.130 185 Y HN 0.101 nan 8.280 nan 0.000 0.536 186 F N 1.679 121.660 119.950 0.052 0.000 2.708 186 F HA 0.377 4.903 4.527 -0.001 0.000 0.344 186 F C -2.712 173.089 175.800 0.001 0.000 1.447 186 F CA -2.668 55.363 58.000 0.053 0.000 1.140 186 F CB 0.789 39.839 39.000 0.083 0.000 1.657 186 F HN -0.219 nan 8.300 nan 0.000 0.598 187 P HA 0.107 nan 4.420 nan 0.000 0.274 187 P C 0.744 178.116 177.300 0.119 0.000 1.237 187 P CA -0.001 63.133 63.100 0.056 0.000 0.793 187 P CB 1.405 33.108 31.700 0.004 0.000 0.977 188 T N 0.428 115.035 114.554 0.088 0.000 2.759 188 T HA -0.159 4.190 4.350 -0.001 0.000 0.269 188 T C 1.961 176.748 174.700 0.145 0.000 1.042 188 T CA 2.399 64.576 62.100 0.129 0.000 1.140 188 T CB -0.906 68.008 68.868 0.077 0.000 0.864 188 T HN 0.645 nan 8.240 nan 0.000 0.455 189 S N 2.069 117.821 115.700 0.088 0.000 2.370 189 S HA -0.219 4.251 4.470 -0.001 0.000 0.226 189 S C 1.701 176.350 174.600 0.082 0.000 1.033 189 S CA 1.400 59.640 58.200 0.066 0.000 1.011 189 S CB -0.599 62.620 63.200 0.032 0.000 0.852 189 S HN 0.341 nan 8.310 nan 0.000 0.457 190 D N 0.455 120.920 120.400 0.107 0.000 2.097 190 D HA -0.072 4.568 4.640 -0.001 0.000 0.195 190 D C 1.390 177.789 176.300 0.165 0.000 0.989 190 D CA 1.073 55.146 54.000 0.121 0.000 0.827 190 D CB -0.534 40.356 40.800 0.150 0.000 0.966 190 D HN 0.602 nan 8.370 nan 0.000 0.456 191 W N 1.709 123.056 121.300 0.078 0.000 2.374 191 W HA -0.144 4.515 4.660 -0.001 0.000 0.288 191 W C 2.668 179.213 176.519 0.043 0.000 1.218 191 W CA 2.659 60.048 57.345 0.073 0.000 1.245 191 W CB -0.303 29.201 29.460 0.073 0.000 1.126 191 W HN 0.079 nan 8.180 nan 0.000 0.545 192 E N -0.286 119.996 120.200 0.136 0.000 2.158 192 E HA -0.139 4.210 4.350 -0.001 0.000 0.191 192 E C 1.397 177.969 176.600 -0.047 0.000 0.982 192 E CA 1.707 58.128 56.400 0.036 0.000 0.823 192 E CB -0.961 28.788 29.700 0.082 0.000 0.766 192 E HN 0.676 nan 8.360 nan 0.000 0.468 193 N N -1.031 117.650 118.700 -0.033 0.000 2.227 193 N HA 0.071 4.810 4.740 -0.001 0.000 0.196 193 N C 0.401 175.872 175.510 -0.064 0.000 1.142 193 N CA -0.020 53.002 53.050 -0.047 0.000 0.887 193 N CB 0.640 39.115 38.487 -0.020 0.000 1.022 193 N HN 0.296 nan 8.380 nan 0.000 0.500 194 N N 2.448 121.105 118.700 -0.071 0.000 2.589 194 N HA 0.153 4.892 4.740 -0.001 0.000 0.232 194 N C -1.771 173.674 175.510 -0.108 0.000 1.015 194 N CA -2.073 50.938 53.050 -0.065 0.000 0.931 194 N CB 1.102 39.578 38.487 -0.019 0.000 1.150 194 N HN -0.074 nan 8.380 nan 0.000 0.512 195 P HA -0.246 nan 4.420 nan 0.000 0.216 195 P C 0.843 178.090 177.300 -0.090 0.000 1.154 195 P CA 1.383 64.410 63.100 -0.120 0.000 0.865 195 P CB 0.390 32.040 31.700 -0.083 0.000 0.789 196 E N -0.684 119.487 120.200 -0.049 0.000 2.097 196 E HA -0.201 4.148 4.350 -0.001 0.000 0.196 196 E C 2.074 178.686 176.600 0.021 0.000 1.000 196 E CA 0.985 57.377 56.400 -0.013 0.000 0.804 196 E CB -0.692 29.004 29.700 -0.007 0.000 0.740 196 E HN 0.074 nan 8.360 nan 0.000 0.454 197 L N 0.899 122.143 121.223 0.035 0.000 2.027 197 L HA -0.136 4.203 4.340 -0.001 0.000 0.206 197 L C 2.038 178.967 176.870 0.098 0.000 1.074 197 L CA 1.685 56.613 54.840 0.147 0.000 0.745 197 L CB -0.239 41.961 42.059 0.235 0.000 0.898 197 L HN -0.008 nan 8.230 nan 0.000 0.433 198 R N -0.189 120.245 120.500 -0.110 0.000 2.091 198 R HA -0.194 4.145 4.340 -0.001 0.000 0.238 198 R C 2.271 178.552 176.300 -0.032 0.000 1.136 198 R CA 1.710 57.705 56.100 -0.175 0.000 0.959 198 R CB -0.884 29.177 30.300 -0.398 0.000 0.856 198 R HN 0.658 nan 8.270 nan 0.000 0.437 199 E N 1.252 121.433 120.200 -0.032 0.000 2.051 199 E HA -0.222 4.127 4.350 -0.001 0.000 0.192 199 E C 2.304 178.912 176.600 0.013 0.000 0.991 199 E CA 1.811 58.205 56.400 -0.009 0.000 0.799 199 E CB -0.917 28.778 29.700 -0.008 0.000 0.748 199 E HN 0.593 nan 8.360 nan 0.000 0.449 200 R N 0.319 120.844 120.500 0.041 0.000 2.083 200 R HA 0.011 4.350 4.340 -0.001 0.000 0.237 200 R C 2.834 179.086 176.300 -0.081 0.000 1.137 200 R CA 1.735 57.861 56.100 0.043 0.000 0.951 200 R CB -1.542 28.857 30.300 0.165 0.000 0.851 200 R HN 0.466 nan 8.270 nan 0.000 0.434 201 V N 1.663 121.536 119.914 -0.070 0.000 2.343 201 V HA -0.245 3.874 4.120 -0.001 0.000 0.247 201 V C 2.368 178.406 176.094 -0.093 0.000 1.051 201 V CA 2.211 64.400 62.300 -0.186 0.000 1.036 201 V CB -0.469 31.392 31.823 0.064 0.000 0.654 201 V HN 0.715 nan 8.190 nan 0.000 0.451 202 D N -0.133 120.263 120.400 -0.006 0.000 2.178 202 D HA -0.200 4.439 4.640 -0.001 0.000 0.202 202 D C 2.310 178.600 176.300 -0.017 0.000 0.974 202 D CA 1.368 55.370 54.000 0.003 0.000 0.841 202 D CB -0.080 40.729 40.800 0.014 0.000 0.953 202 D HN 0.338 nan 8.370 nan 0.000 0.478 203 R N -0.394 120.093 120.500 -0.021 0.000 2.066 203 R HA -0.015 4.324 4.340 -0.001 0.000 0.224 203 R C 0.567 176.863 176.300 -0.006 0.000 1.122 203 R CA 1.464 57.561 56.100 -0.004 0.000 0.974 203 R CB 0.208 30.518 30.300 0.016 0.000 0.871 203 R HN 0.109 nan 8.270 nan 0.000 0.435 204 D N -0.335 120.035 120.400 -0.050 0.000 2.433 204 D HA 0.105 4.744 4.640 -0.001 0.000 0.211 204 D C -0.471 175.811 176.300 -0.029 0.000 1.114 204 D CA 0.122 54.125 54.000 0.006 0.000 0.837 204 D CB 1.287 42.158 40.800 0.119 0.000 0.984 204 D HN -0.023 nan 8.370 nan 0.000 0.505 205 V N 2.748 122.554 119.914 -0.180 0.000 2.311 205 V HA 0.151 4.270 4.120 -0.001 0.000 0.275 205 V C -1.533 174.516 176.094 -0.075 0.000 1.022 205 V CA -1.302 60.900 62.300 -0.163 0.000 0.830 205 V CB 1.984 33.598 31.823 -0.349 0.000 1.012 205 V HN -0.198 nan 8.190 nan 0.000 0.452 206 P HA -0.160 nan 4.420 nan 0.000 0.216 206 P C 1.842 179.118 177.300 -0.040 0.000 1.150 206 P CA 1.154 64.239 63.100 -0.026 0.000 0.843 206 P CB 0.342 32.034 31.700 -0.014 0.000 0.787 207 L N -1.857 119.331 121.223 -0.058 0.000 2.191 207 L HA -0.104 4.235 4.340 -0.001 0.000 0.212 207 L C 1.560 178.390 176.870 -0.067 0.000 1.103 207 L CA 1.631 56.427 54.840 -0.073 0.000 0.769 207 L CB -1.054 40.942 42.059 -0.106 0.000 0.908 207 L HN 0.232 nan 8.230 nan 0.000 0.438 208 G N 0.406 109.166 108.800 -0.067 0.000 2.162 208 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.260 208 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.260 208 G C 0.273 175.162 174.900 -0.018 0.000 0.976 208 G CA 0.652 45.733 45.100 -0.031 0.000 0.655 208 G HN 0.587 nan 8.290 nan 0.000 0.533 209 R N -2.204 118.233 120.500 -0.105 0.000 2.747 209 R HA 0.783 5.122 4.340 -0.001 0.000 0.272 209 R C -0.838 175.291 176.300 -0.284 0.000 1.032 209 R CA -1.313 54.648 56.100 -0.231 0.000 0.896 209 R CB 0.501 30.633 30.300 -0.280 0.000 1.253 209 R HN 0.117 nan 8.270 nan 0.000 0.461 210 L N 1.106 122.041 121.223 -0.479 0.000 2.452 210 L HA 0.371 4.711 4.340 -0.001 0.000 0.267 210 L C 0.804 177.574 176.870 -0.166 0.000 1.188 210 L CA 0.830 55.482 54.840 -0.314 0.000 0.821 210 L CB 0.944 42.738 42.059 -0.442 0.000 1.102 210 L HN 0.869 nan 8.230 nan 0.000 0.470 211 G N 2.957 111.758 108.800 0.003 0.000 2.432 211 G HA2 0.336 4.295 3.960 -0.001 0.000 0.257 211 G HA3 0.336 4.295 3.960 -0.001 0.000 0.257 211 G C -0.015 175.054 174.900 0.282 0.000 1.238 211 G CA -0.608 44.536 45.100 0.073 0.000 0.838 211 G HN 0.566 nan 8.290 nan 0.000 0.547 212 R N 2.873 123.499 120.500 0.210 0.000 2.500 212 R HA 0.201 4.540 4.340 -0.001 0.000 0.275 212 R C -1.363 175.147 176.300 0.350 0.000 1.051 212 R CA -1.585 54.639 56.100 0.206 0.000 1.088 212 R CB 1.333 31.684 30.300 0.085 0.000 1.063 212 R HN 0.350 nan 8.270 nan 0.000 0.511 213 P HA -0.182 nan 4.420 nan 0.000 0.216 213 P C 0.883 178.282 177.300 0.164 0.000 1.150 213 P CA 1.974 65.255 63.100 0.301 0.000 0.837 213 P CB -0.191 31.598 31.700 0.148 0.000 0.786 214 D N 0.574 121.038 120.400 0.107 0.000 2.218 214 D HA -0.181 4.459 4.640 -0.001 0.000 0.204 214 D C 1.847 178.185 176.300 0.063 0.000 0.976 214 D CA 1.142 55.177 54.000 0.059 0.000 0.853 214 D CB -0.844 39.979 40.800 0.038 0.000 0.939 214 D HN 0.385 nan 8.370 nan 0.000 0.481 215 E N -1.241 119.038 120.200 0.132 0.000 2.107 215 E HA -0.035 4.314 4.350 -0.001 0.000 0.191 215 E C 2.130 178.826 176.600 0.160 0.000 0.982 215 E CA 1.171 57.682 56.400 0.185 0.000 0.809 215 E CB -0.152 29.701 29.700 0.255 0.000 0.756 215 E HN 0.515 nan 8.360 nan 0.000 0.459 216 M N 0.923 120.510 119.600 -0.022 0.000 2.175 216 M HA 0.012 4.491 4.480 -0.001 0.000 0.264 216 M C 2.051 178.169 176.300 -0.305 0.000 1.063 216 M CA 1.849 56.760 55.300 -0.648 0.000 1.119 216 M CB -0.496 31.501 32.600 -1.004 0.000 1.377 216 M HN 0.069 nan 8.290 nan 0.000 0.415 217 G N -0.500 108.222 108.800 -0.129 0.000 2.440 217 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.218 217 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.218 217 G C 1.578 176.435 174.900 -0.072 0.000 1.154 217 G CA 1.087 46.133 45.100 -0.090 0.000 0.767 217 G HN 0.685 nan 8.290 nan 0.000 0.552 218 A N 0.610 123.406 122.820 -0.040 0.000 1.865 218 A HA -0.019 4.301 4.320 -0.001 0.000 0.217 218 A C 2.372 179.939 177.584 -0.028 0.000 1.191 218 A CA 1.848 53.872 52.037 -0.021 0.000 0.623 218 A CB -0.596 18.392 19.000 -0.019 0.000 0.826 218 A HN 0.486 nan 8.150 nan 0.000 0.444 219 L N 0.045 121.223 121.223 -0.074 0.000 2.012 219 L HA -0.149 4.190 4.340 -0.001 0.000 0.210 219 L C 2.258 179.062 176.870 -0.110 0.000 1.073 219 L CA 1.848 56.627 54.840 -0.103 0.000 0.748 219 L CB -0.587 41.369 42.059 -0.172 0.000 0.891 219 L HN 0.459 nan 8.230 nan 0.000 0.431 220 I N -1.234 119.238 120.570 -0.163 0.000 2.226 220 I HA -0.320 3.850 4.170 -0.001 0.000 0.245 220 I C 2.325 178.365 176.117 -0.127 0.000 1.100 220 I CA 1.841 63.039 61.300 -0.169 0.000 1.374 220 I CB -0.515 37.371 38.000 -0.190 0.000 1.057 220 I HN 0.285 nan 8.210 nan 0.000 0.413 221 T N 0.217 114.728 114.554 -0.072 0.000 2.904 221 T HA -0.155 4.194 4.350 -0.001 0.000 0.267 221 T C 1.571 176.286 174.700 0.024 0.000 1.059 221 T CA 0.962 63.050 62.100 -0.020 0.000 1.137 221 T CB -0.196 68.680 68.868 0.013 0.000 0.879 221 T HN 0.270 nan 8.240 nan 0.000 0.467 222 F N 1.679 121.556 119.950 -0.121 0.000 2.084 222 F HA 0.033 4.560 4.527 -0.001 0.000 0.296 222 F C 1.848 177.551 175.800 -0.162 0.000 1.111 222 F CA 1.221 59.144 58.000 -0.129 0.000 1.224 222 F CB -0.539 38.364 39.000 -0.163 0.000 0.991 222 F HN 0.065 nan 8.300 nan 0.000 0.471 223 L N 0.105 121.122 121.223 -0.343 0.000 2.042 223 L HA -0.215 4.124 4.340 -0.001 0.000 0.210 223 L C 2.817 179.491 176.870 -0.328 0.000 1.076 223 L CA 1.224 55.734 54.840 -0.551 0.000 0.749 223 L CB -1.408 40.270 42.059 -0.636 0.000 0.893 223 L HN 0.278 nan 8.230 nan 0.000 0.432 224 A N 0.477 123.187 122.820 -0.184 0.000 1.940 224 A HA -0.258 4.061 4.320 -0.001 0.000 0.219 224 A C 2.520 180.104 177.584 0.000 0.000 1.176 224 A CA 2.152 54.158 52.037 -0.052 0.000 0.631 224 A CB -0.767 18.208 19.000 -0.041 0.000 0.814 224 A HN 0.559 nan 8.150 nan 0.000 0.446 225 S N -1.139 114.520 115.700 -0.068 0.000 2.442 225 S HA -0.193 4.276 4.470 -0.001 0.000 0.236 225 S C 1.145 175.684 174.600 -0.103 0.000 1.007 225 S CA 1.069 59.228 58.200 -0.069 0.000 0.965 225 S CB -0.471 62.663 63.200 -0.111 0.000 0.773 225 S HN 0.624 nan 8.310 nan 0.000 0.504 226 R N -0.511 119.893 120.500 -0.160 0.000 3.989 226 R HA -0.194 4.146 4.340 -0.001 0.000 0.377 226 R C 1.129 177.349 176.300 -0.133 0.000 1.158 226 R CA 1.146 57.186 56.100 -0.099 0.000 1.035 226 R CB -1.882 28.411 30.300 -0.011 0.000 1.557 226 R HN 0.502 nan 8.270 nan 0.000 0.551 227 R N 0.581 120.941 120.500 -0.233 0.000 2.189 227 R HA 0.023 4.362 4.340 -0.001 0.000 0.223 227 R C 1.400 177.623 176.300 -0.128 0.000 1.092 227 R CA 1.489 57.495 56.100 -0.157 0.000 0.989 227 R CB 0.255 30.474 30.300 -0.134 0.000 0.876 227 R HN 0.296 nan 8.270 nan 0.000 0.457 228 A N -0.211 122.469 122.820 -0.234 0.000 2.855 228 A HA 0.491 4.811 4.320 -0.001 0.000 0.301 228 A C 1.259 178.858 177.584 0.025 0.000 1.076 228 A CA 0.081 52.082 52.037 -0.060 0.000 1.004 228 A CB 0.217 19.236 19.000 0.031 0.000 1.152 228 A HN 0.232 nan 8.150 nan 0.000 0.531 229 A N 1.561 124.402 122.820 0.035 0.000 1.971 229 A HA -0.140 4.179 4.320 -0.001 0.000 0.222 229 A C -0.109 177.557 177.584 0.136 0.000 1.182 229 A CA 2.334 54.434 52.037 0.105 0.000 0.649 229 A CB -1.450 17.588 19.000 0.063 0.000 0.818 229 A HN 0.468 nan 8.150 nan 0.000 0.458 230 P HA -0.092 nan 4.420 nan 0.000 0.229 230 P C 1.059 178.456 177.300 0.162 0.000 1.150 230 P CA 0.960 64.128 63.100 0.113 0.000 0.765 230 P CB -0.226 31.529 31.700 0.091 0.000 0.783 231 I N -5.012 115.707 120.570 0.248 0.000 3.810 231 I HA 0.146 4.315 4.170 -0.001 0.000 0.322 231 I C 0.559 176.946 176.117 0.451 0.000 1.288 231 I CA -0.391 61.121 61.300 0.354 0.000 1.143 231 I CB -0.259 38.023 38.000 0.470 0.000 1.012 231 I HN -0.308 nan 8.210 nan 0.000 0.423 232 V N 3.046 123.143 119.914 0.305 0.000 3.032 232 V HA 0.314 4.434 4.120 -0.001 0.000 0.307 232 V C 1.466 177.529 176.094 -0.051 0.000 1.097 232 V CA 1.437 63.742 62.300 0.008 0.000 1.191 232 V CB 0.416 32.165 31.823 -0.123 0.000 0.964 232 V HN 0.857 nan 8.190 nan 0.000 0.494 233 G N 3.762 112.440 108.800 -0.204 0.000 2.137 233 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.237 233 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.237 233 G C -0.047 174.810 174.900 -0.071 0.000 1.002 233 G CA 0.633 45.663 45.100 -0.117 0.000 0.702 233 G HN 1.520 nan 8.290 nan 0.000 0.515 234 Q N -1.307 118.435 119.800 -0.096 0.000 2.528 234 Q HA 0.795 5.135 4.340 -0.001 0.000 0.289 234 Q C -0.967 174.845 176.000 -0.313 0.000 1.091 234 Q CA -1.430 54.263 55.803 -0.183 0.000 0.797 234 Q CB 1.661 30.259 28.738 -0.233 0.000 1.466 234 Q HN 0.578 nan 8.270 nan 0.000 0.436 235 F N 1.459 121.170 119.950 -0.397 0.000 2.410 235 F HA 0.545 5.071 4.527 -0.001 0.000 0.349 235 F C -1.615 173.944 175.800 -0.403 0.000 1.117 235 F CA -0.827 56.997 58.000 -0.294 0.000 1.104 235 F CB 0.728 39.664 39.000 -0.107 0.000 1.122 235 F HN 0.474 nan 8.300 nan 0.000 0.483 236 F N 5.298 125.078 119.950 -0.284 0.000 2.427 236 F HA 0.617 5.143 4.527 -0.001 0.000 0.346 236 F C 0.496 176.044 175.800 -0.420 0.000 1.120 236 F CA -0.974 56.911 58.000 -0.191 0.000 1.033 236 F CB 1.159 40.116 39.000 -0.071 0.000 1.126 236 F HN 0.658 nan 8.300 nan 0.000 0.462 237 A N 3.311 126.130 122.820 -0.001 0.000 2.425 237 A HA 0.368 4.687 4.320 -0.001 0.000 0.249 237 A C -0.976 176.691 177.584 0.138 0.000 1.084 237 A CA 0.015 52.086 52.037 0.056 0.000 0.781 237 A CB 0.010 19.132 19.000 0.204 0.000 1.019 237 A HN 0.738 nan 8.150 nan 0.000 0.490 238 F N 2.898 122.842 119.950 -0.010 0.000 2.584 238 F HA 0.362 4.888 4.527 -0.001 0.000 0.328 238 F C 1.017 176.858 175.800 0.069 0.000 1.407 238 F CA 0.169 58.152 58.000 -0.029 0.000 1.145 238 F CB 1.120 40.032 39.000 -0.146 0.000 1.440 238 F HN 0.535 nan 8.300 nan 0.000 0.580 239 T N -1.643 112.932 114.554 0.035 0.000 3.275 239 T HA 0.318 4.667 4.350 -0.001 0.000 0.298 239 T C 1.263 176.019 174.700 0.093 0.000 0.988 239 T CA 0.177 62.382 62.100 0.175 0.000 0.936 239 T CB 0.133 69.246 68.868 0.408 0.000 1.159 239 T HN 0.869 nan 8.240 nan 0.000 0.519 240 G N 0.741 109.477 108.800 -0.107 0.000 2.203 240 G HA2 0.102 4.061 3.960 -0.001 0.000 0.263 240 G HA3 0.102 4.061 3.960 -0.001 0.000 0.263 240 G C 1.191 176.076 174.900 -0.025 0.000 1.012 240 G CA 0.670 45.706 45.100 -0.107 0.000 0.749 240 G HN 1.933 nan 8.290 nan 0.000 0.512 241 G N -1.933 106.883 108.800 0.026 0.000 2.195 241 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.224 241 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.224 241 G C 0.925 175.873 174.900 0.080 0.000 0.990 241 G CA 1.241 46.363 45.100 0.036 0.000 0.639 241 G HN 1.580 nan 8.290 nan 0.000 0.514 242 Y N 0.795 121.124 120.300 0.048 0.000 2.165 242 Y HA 0.275 4.824 4.550 -0.001 0.000 0.286 242 Y C 1.277 177.248 175.900 0.117 0.000 1.155 242 Y CA 1.689 59.848 58.100 0.098 0.000 1.164 242 Y CB 0.033 38.630 38.460 0.230 0.000 0.978 242 Y HN 0.282 nan 8.280 nan 0.000 0.513 243 L N 2.036 123.267 121.223 0.014 0.000 2.334 243 L HA 0.347 4.686 4.340 -0.001 0.000 0.272 243 L C -1.817 175.059 176.870 0.011 0.000 1.020 243 L CA -2.375 52.436 54.840 -0.049 0.000 0.812 243 L CB 1.433 43.575 42.059 0.139 0.000 1.264 243 L HN 0.055 nan 8.230 nan 0.000 0.439 244 P HA 0.000 nan 4.420 nan 0.000 0.216 244 P CA 0.000 63.081 63.100 -0.031 0.000 0.800 244 P CB 0.000 31.702 31.700 0.003 0.000 0.726