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 1jha_1_A DATA FIRST_RESID 4 DATA SEQUENCE LHALLRDIPA PDAEAMARTQ QHIDGLLKPP GSLGRLETLA VQLAGMPGLN DATA SEQUENCE GTPQVGEKAV LVMCADHGVW DEGVAVSPKI VTAIQAANMT RGTTGVCVLA DATA SEQUENCE AQAGAKVHVI DVGIDAEPIP GVVNMRVARG CGNIAVGPAM SRLQAEALLL DATA SEQUENCE EVSRYTCDLA QRGVTLFGVG ELGMANTTPA AAMVSVFTGS DAKEVVGIGA DATA SEQUENCE NLPPSRIDNK VDVVRRAIAI NQPNPRDGID VLSKVGGFDL VGMTGVMLGA DATA SEQUENCE ARCGLPVLLD GFLSYSAALA ACQIAPAVRP YLIPSHFSAE KGARIALAHL DATA SEQUENCE SMEPYLHMAM RLGEGSGAAL AMPIVEAACA MFHNMGELAA SNIVLP 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.865 176.870 -0.008 0.000 1.165 4 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 4 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 5 H N -0.149 118.918 119.070 -0.005 0.000 2.423 5 H HA 0.418 4.975 4.556 0.001 0.000 0.297 5 H C 1.933 177.257 175.328 -0.006 0.000 1.075 5 H CA 2.859 58.904 56.048 -0.004 0.000 1.342 5 H CB -0.630 29.131 29.762 -0.001 0.000 1.395 5 H HN 0.629 nan 8.280 nan 0.000 0.530 6 A N 0.800 123.615 122.820 -0.008 0.000 1.841 6 A HA 0.029 4.349 4.320 0.001 0.000 0.216 6 A C 2.637 180.212 177.584 -0.015 0.000 1.199 6 A CA 2.024 54.054 52.037 -0.010 0.000 0.621 6 A CB -0.986 18.008 19.000 -0.011 0.000 0.835 6 A HN 0.834 nan 8.150 nan 0.000 0.445 7 L N -0.050 121.161 121.223 -0.019 0.000 1.997 7 L HA -0.227 4.113 4.340 0.001 0.000 0.216 7 L C 2.285 179.137 176.870 -0.030 0.000 1.074 7 L CA 2.298 57.121 54.840 -0.029 0.000 0.763 7 L CB -0.605 41.435 42.059 -0.031 0.000 0.890 7 L HN 0.424 nan 8.230 nan 0.000 0.434 8 L N -0.660 120.550 121.223 -0.021 0.000 2.046 8 L HA -0.179 4.161 4.340 0.001 0.000 0.208 8 L C 2.879 179.742 176.870 -0.011 0.000 1.077 8 L CA 1.701 56.531 54.840 -0.017 0.000 0.747 8 L CB -0.760 41.293 42.059 -0.010 0.000 0.896 8 L HN 0.395 nan 8.230 nan 0.000 0.432 9 R N 0.515 121.010 120.500 -0.008 0.000 2.091 9 R HA -0.185 4.155 4.340 0.001 0.000 0.238 9 R C 1.019 177.316 176.300 -0.004 0.000 1.136 9 R CA 1.917 58.015 56.100 -0.003 0.000 0.959 9 R CB -0.221 30.078 30.300 -0.003 0.000 0.856 9 R HN 0.338 nan 8.270 nan 0.000 0.437 10 D N 0.574 120.967 120.400 -0.011 0.000 2.324 10 D HA 0.071 4.712 4.640 0.001 0.000 0.235 10 D C 0.206 176.493 176.300 -0.021 0.000 1.095 10 D CA 0.316 54.308 54.000 -0.014 0.000 0.871 10 D CB 0.004 40.793 40.800 -0.019 0.000 0.906 10 D HN 0.302 nan 8.370 nan 0.000 0.522 11 I N 3.041 123.598 120.570 -0.021 0.000 2.471 11 I HA 0.069 4.240 4.170 0.001 0.000 0.286 11 I C -1.852 174.280 176.117 0.024 0.000 1.079 11 I CA -1.571 59.710 61.300 -0.032 0.000 1.398 11 I CB 0.663 38.647 38.000 -0.026 0.000 1.403 11 I HN -0.266 nan 8.210 nan 0.000 0.530 12 P HA 0.231 nan 4.420 nan 0.000 0.274 12 P C -0.632 176.781 177.300 0.188 0.000 1.231 12 P CA -0.443 62.717 63.100 0.100 0.000 0.790 12 P CB 0.847 32.608 31.700 0.103 0.000 0.951 13 A N 3.784 126.674 122.820 0.116 0.000 2.287 13 A HA 0.593 4.913 4.320 0.001 0.000 0.273 13 A C -2.130 175.497 177.584 0.071 0.000 1.091 13 A CA -1.270 50.819 52.037 0.087 0.000 0.817 13 A CB -1.217 17.808 19.000 0.041 0.000 1.069 13 A HN 0.421 nan 8.150 nan 0.000 0.492 14 P HA 0.164 nan 4.420 nan 0.000 0.274 14 P C -0.941 176.351 177.300 -0.013 0.000 1.231 14 P CA -0.225 62.847 63.100 -0.047 0.000 0.790 14 P CB 0.449 32.069 31.700 -0.133 0.000 0.951 15 D N 1.587 121.982 120.400 -0.007 0.000 2.435 15 D HA 0.189 4.829 4.640 0.001 0.000 0.230 15 D C 1.199 177.493 176.300 -0.009 0.000 1.215 15 D CA -0.160 53.840 54.000 -0.000 0.000 0.947 15 D CB 0.196 41.000 40.800 0.007 0.000 1.048 15 D HN 0.263 nan 8.370 nan 0.000 0.512 16 A N 4.080 126.895 122.820 -0.008 0.000 2.024 16 A HA -0.191 4.130 4.320 0.001 0.000 0.220 16 A C 1.954 179.538 177.584 0.000 0.000 1.164 16 A CA 1.050 53.082 52.037 -0.007 0.000 0.643 16 A CB -0.261 18.736 19.000 -0.005 0.000 0.806 16 A HN 0.595 nan 8.150 nan 0.000 0.451 17 E N 0.402 120.604 120.200 0.004 0.000 2.047 17 E HA -0.145 4.205 4.350 0.001 0.000 0.191 17 E C 2.246 178.853 176.600 0.012 0.000 0.987 17 E CA 1.294 57.700 56.400 0.009 0.000 0.799 17 E CB -0.352 29.354 29.700 0.010 0.000 0.752 17 E HN 0.470 nan 8.360 nan 0.000 0.449 18 A N 1.070 123.893 122.820 0.006 0.000 1.902 18 A HA -0.178 4.143 4.320 0.001 0.000 0.217 18 A C 2.385 179.970 177.584 0.002 0.000 1.181 18 A CA 1.928 53.966 52.037 0.002 0.000 0.623 18 A CB -0.584 18.409 19.000 -0.011 0.000 0.818 18 A HN 0.305 nan 8.150 nan 0.000 0.443 19 M N -0.561 119.035 119.600 -0.006 0.000 2.117 19 M HA -0.168 4.313 4.480 0.001 0.000 0.262 19 M C 2.531 178.845 176.300 0.023 0.000 1.065 19 M CA 1.473 56.771 55.300 -0.003 0.000 1.114 19 M CB -0.429 32.162 32.600 -0.015 0.000 1.361 19 M HN 0.490 nan 8.290 nan 0.000 0.408 20 A N 0.389 123.223 122.820 0.023 0.000 1.877 20 A HA -0.171 4.149 4.320 0.001 0.000 0.216 20 A C 2.154 179.771 177.584 0.055 0.000 1.186 20 A CA 1.646 53.703 52.037 0.033 0.000 0.620 20 A CB -0.645 18.369 19.000 0.024 0.000 0.822 20 A HN 0.419 nan 8.150 nan 0.000 0.443 21 R N -1.163 119.372 120.500 0.058 0.000 2.096 21 R HA -0.092 4.248 4.340 0.001 0.000 0.235 21 R C 2.275 178.669 176.300 0.156 0.000 1.127 21 R CA 1.773 57.925 56.100 0.085 0.000 0.968 21 R CB -0.607 29.733 30.300 0.067 0.000 0.861 21 R HN 0.537 nan 8.270 nan 0.000 0.440 22 T N 0.514 115.164 114.554 0.161 0.000 2.737 22 T HA -0.189 4.162 4.350 0.001 0.000 0.265 22 T C 1.689 176.569 174.700 0.300 0.000 1.038 22 T CA 1.449 63.732 62.100 0.305 0.000 1.144 22 T CB -0.141 68.785 68.868 0.097 0.000 0.866 22 T HN 0.188 nan 8.240 nan 0.000 0.434 23 Q N 1.316 121.209 119.800 0.155 0.000 2.061 23 Q HA -0.141 4.200 4.340 0.001 0.000 0.204 23 Q C 2.546 178.601 176.000 0.090 0.000 0.984 23 Q CA 2.617 58.485 55.803 0.108 0.000 0.846 23 Q CB -0.776 27.999 28.738 0.062 0.000 0.902 23 Q HN 0.639 nan 8.270 nan 0.000 0.421 24 Q N -0.019 119.835 119.800 0.090 0.000 2.084 24 Q HA -0.218 4.122 4.340 0.001 0.000 0.202 24 Q C 2.054 178.088 176.000 0.056 0.000 0.978 24 Q CA 1.839 57.679 55.803 0.061 0.000 0.844 24 Q CB -1.348 27.425 28.738 0.058 0.000 0.898 24 Q HN 0.811 nan 8.270 nan 0.000 0.426 25 H N -0.403 118.662 119.070 -0.008 0.000 2.353 25 H HA -0.003 4.553 4.556 0.001 0.000 0.300 25 H C 2.167 177.401 175.328 -0.157 0.000 1.090 25 H CA 1.570 57.548 56.048 -0.117 0.000 1.327 25 H CB 0.038 29.672 29.762 -0.213 0.000 1.383 25 H HN 0.517 nan 8.280 nan 0.000 0.508 26 I N 0.970 121.491 120.570 -0.081 0.000 2.226 26 I HA -0.260 3.911 4.170 0.001 0.000 0.245 26 I C 1.959 178.001 176.117 -0.124 0.000 1.100 26 I CA 1.331 62.567 61.300 -0.107 0.000 1.374 26 I CB -0.219 37.831 38.000 0.083 0.000 1.057 26 I HN 0.204 nan 8.210 nan 0.000 0.413 27 D N 0.701 121.059 120.400 -0.071 0.000 2.218 27 D HA -0.115 4.526 4.640 0.001 0.000 0.204 27 D C 2.067 178.309 176.300 -0.096 0.000 0.976 27 D CA 1.336 55.299 54.000 -0.061 0.000 0.853 27 D CB -0.329 40.455 40.800 -0.027 0.000 0.939 27 D HN 0.408 nan 8.370 nan 0.000 0.481 28 G N -0.190 108.518 108.800 -0.153 0.000 2.985 28 G HA2 0.119 4.079 3.960 0.001 0.000 0.209 28 G HA3 0.119 4.079 3.960 0.001 0.000 0.209 28 G C 0.772 175.551 174.900 -0.201 0.000 1.165 28 G CA -0.211 44.792 45.100 -0.161 0.000 0.776 28 G HN 0.167 nan 8.290 nan 0.000 0.541 29 L N 0.024 121.100 121.223 -0.245 0.000 2.476 29 L HA 0.173 4.514 4.340 0.001 0.000 0.264 29 L C 0.782 177.575 176.870 -0.129 0.000 1.224 29 L CA -1.094 53.612 54.840 -0.224 0.000 0.821 29 L CB 0.529 42.440 42.059 -0.246 0.000 1.101 29 L HN -0.096 nan 8.230 nan 0.000 0.488 30 L N 2.975 124.136 121.223 -0.104 0.000 2.530 30 L HA 0.061 4.402 4.340 0.001 0.000 0.247 30 L C 0.089 176.927 176.870 -0.052 0.000 1.416 30 L CA 0.851 55.651 54.840 -0.067 0.000 1.202 30 L CB -2.134 39.892 42.059 -0.055 0.000 1.415 30 L HN 0.643 nan 8.230 nan 0.000 0.443 31 K N 0.848 121.217 120.400 -0.051 0.000 2.711 31 K HA 0.545 4.866 4.320 0.001 0.000 0.294 31 K C -3.129 173.451 176.600 -0.034 0.000 1.037 31 K CA -1.628 54.637 56.287 -0.037 0.000 0.858 31 K CB 0.517 32.996 32.500 -0.036 0.000 1.521 31 K HN -0.266 nan 8.250 nan 0.000 0.386 32 P HA 0.216 nan 4.420 nan 0.000 0.271 32 P C -2.514 174.773 177.300 -0.020 0.000 1.220 32 P CA -1.054 62.033 63.100 -0.020 0.000 0.768 32 P CB -0.203 31.489 31.700 -0.014 0.000 0.848 33 P HA -0.011 nan 4.420 nan 0.000 0.264 33 P C 1.143 178.437 177.300 -0.009 0.000 1.183 33 P CA 1.220 64.308 63.100 -0.018 0.000 0.763 33 P CB 0.056 31.746 31.700 -0.017 0.000 0.807 34 G N 2.727 111.524 108.800 -0.006 0.000 2.189 34 G HA2 -0.349 3.612 3.960 0.001 0.000 0.267 34 G HA3 -0.349 3.612 3.960 0.001 0.000 0.267 34 G C 1.275 176.178 174.900 0.005 0.000 0.975 34 G CA 0.746 45.848 45.100 0.003 0.000 0.644 34 G HN 0.597 nan 8.290 nan 0.000 0.537 35 S N -0.440 115.259 115.700 -0.001 0.000 2.440 35 S HA 0.098 4.569 4.470 0.001 0.000 0.238 35 S C 1.929 176.531 174.600 0.004 0.000 1.010 35 S CA 1.339 59.539 58.200 -0.000 0.000 0.972 35 S CB -0.146 63.051 63.200 -0.005 0.000 0.774 35 S HN 0.529 nan 8.310 nan 0.000 0.501 36 L N 1.533 122.759 121.223 0.006 0.000 2.629 36 L HA 0.284 4.625 4.340 0.001 0.000 0.230 36 L C 1.968 178.850 176.870 0.020 0.000 1.151 36 L CA 0.007 54.853 54.840 0.010 0.000 0.924 36 L CB -1.119 40.945 42.059 0.008 0.000 1.137 36 L HN 0.559 nan 8.230 nan 0.000 0.457 37 G N 1.343 110.158 108.800 0.024 0.000 2.700 37 G HA2 -0.434 3.526 3.960 0.001 0.000 0.350 37 G HA3 -0.434 3.526 3.960 0.001 0.000 0.350 37 G C 1.182 176.113 174.900 0.052 0.000 1.250 37 G CA 0.773 45.895 45.100 0.037 0.000 0.978 37 G HN 0.398 nan 8.290 nan 0.000 0.551 38 R N -0.236 120.310 120.500 0.077 0.000 2.249 38 R HA 0.001 4.341 4.340 0.001 0.000 0.230 38 R C 2.620 178.961 176.300 0.069 0.000 1.121 38 R CA 1.257 57.432 56.100 0.124 0.000 0.997 38 R CB -0.426 30.026 30.300 0.253 0.000 0.867 38 R HN 0.358 nan 8.270 nan 0.000 0.465 39 L N 1.422 122.656 121.223 0.019 0.000 2.156 39 L HA -0.081 4.259 4.340 0.001 0.000 0.208 39 L C 1.938 178.821 176.870 0.022 0.000 1.095 39 L CA 1.637 56.468 54.840 -0.014 0.000 0.770 39 L CB -0.205 41.844 42.059 -0.016 0.000 0.914 39 L HN 0.113 nan 8.230 nan 0.000 0.439 40 E N -1.593 118.631 120.200 0.039 0.000 2.046 40 E HA -0.163 4.187 4.350 0.001 0.000 0.190 40 E C 1.944 178.576 176.600 0.054 0.000 0.982 40 E CA 1.597 58.030 56.400 0.055 0.000 0.800 40 E CB -0.222 29.506 29.700 0.046 0.000 0.756 40 E HN 0.401 nan 8.360 nan 0.000 0.449 41 T N 1.955 116.541 114.554 0.053 0.000 2.720 41 T HA -0.159 4.192 4.350 0.001 0.000 0.268 41 T C 1.828 176.558 174.700 0.052 0.000 1.037 41 T CA 0.880 63.012 62.100 0.053 0.000 1.144 41 T CB -0.240 68.671 68.868 0.071 0.000 0.864 41 T HN 0.006 nan 8.240 nan 0.000 0.444 42 L N 1.517 122.777 121.223 0.061 0.000 2.017 42 L HA 0.062 4.403 4.340 0.001 0.000 0.208 42 L C 2.636 179.511 176.870 0.007 0.000 1.073 42 L CA 1.984 56.854 54.840 0.051 0.000 0.745 42 L CB -1.241 40.826 42.059 0.014 0.000 0.894 42 L HN 0.228 nan 8.230 nan 0.000 0.432 43 A N -1.190 121.631 122.820 0.001 0.000 1.908 43 A HA -0.183 4.138 4.320 0.001 0.000 0.218 43 A C 2.282 179.814 177.584 -0.086 0.000 1.181 43 A CA 2.197 54.208 52.037 -0.043 0.000 0.627 43 A CB -1.144 17.876 19.000 0.033 0.000 0.818 43 A HN 0.326 nan 8.150 nan 0.000 0.445 44 V N -0.070 119.829 119.914 -0.024 0.000 2.427 44 V HA -0.293 3.828 4.120 0.001 0.000 0.248 44 V C 2.699 178.763 176.094 -0.050 0.000 1.051 44 V CA 2.213 64.496 62.300 -0.030 0.000 1.048 44 V CB -0.782 31.048 31.823 0.010 0.000 0.666 44 V HN 0.785 nan 8.190 nan 0.000 0.456 45 Q N -0.157 119.622 119.800 -0.034 0.000 2.061 45 Q HA -0.218 4.122 4.340 0.001 0.000 0.204 45 Q C 2.285 178.246 176.000 -0.065 0.000 0.984 45 Q CA 1.951 57.726 55.803 -0.048 0.000 0.846 45 Q CB -0.182 28.544 28.738 -0.019 0.000 0.902 45 Q HN 0.605 nan 8.270 nan 0.000 0.421 46 L N 0.270 121.459 121.223 -0.057 0.000 2.042 46 L HA -0.193 4.148 4.340 0.001 0.000 0.210 46 L C 2.613 179.434 176.870 -0.082 0.000 1.076 46 L CA 1.064 55.870 54.840 -0.056 0.000 0.749 46 L CB -0.682 41.339 42.059 -0.063 0.000 0.893 46 L HN 0.316 nan 8.230 nan 0.000 0.432 47 A N 0.223 122.964 122.820 -0.133 0.000 2.024 47 A HA -0.144 4.177 4.320 0.001 0.000 0.220 47 A C 2.282 179.820 177.584 -0.076 0.000 1.164 47 A CA 1.715 53.666 52.037 -0.143 0.000 0.643 47 A CB -1.043 17.838 19.000 -0.198 0.000 0.806 47 A HN 0.478 nan 8.150 nan 0.000 0.451 48 G N -1.247 107.512 108.800 -0.068 0.000 2.813 48 G HA2 0.208 4.169 3.960 0.001 0.000 0.209 48 G HA3 0.208 4.169 3.960 0.001 0.000 0.209 48 G C 0.682 175.561 174.900 -0.036 0.000 1.150 48 G CA -0.140 44.926 45.100 -0.057 0.000 0.785 48 G HN 0.484 nan 8.290 nan 0.000 0.535 49 M N 1.363 120.957 119.600 -0.009 0.000 2.220 49 M HA 0.183 4.663 4.480 0.001 0.000 0.343 49 M C -1.631 174.742 176.300 0.123 0.000 1.470 49 M CA -1.613 53.755 55.300 0.113 0.000 1.161 49 M CB 1.571 34.266 32.600 0.159 0.000 1.737 49 M HN -0.149 nan 8.290 nan 0.000 0.464 50 P HA -0.156 nan 4.420 nan 0.000 0.216 50 P C 1.383 178.723 177.300 0.067 0.000 1.150 50 P CA 1.422 64.578 63.100 0.093 0.000 0.843 50 P CB -0.026 31.730 31.700 0.094 0.000 0.787 51 G N -0.903 107.947 108.800 0.083 0.000 2.625 51 G HA2 -0.133 3.827 3.960 0.001 0.000 0.214 51 G HA3 -0.133 3.827 3.960 0.001 0.000 0.214 51 G C 1.183 176.108 174.900 0.040 0.000 1.132 51 G CA 0.187 45.319 45.100 0.054 0.000 0.782 51 G HN 0.272 nan 8.290 nan 0.000 0.538 52 L N -0.386 120.863 121.223 0.042 0.000 2.607 52 L HA 0.173 4.514 4.340 0.001 0.000 0.228 52 L C 0.380 177.254 176.870 0.006 0.000 1.123 52 L CA -0.237 54.614 54.840 0.018 0.000 0.890 52 L CB -0.192 41.873 42.059 0.011 0.000 1.103 52 L HN 0.087 nan 8.230 nan 0.000 0.468 53 N N 0.642 119.349 118.700 0.012 0.000 2.783 53 N HA -0.178 4.562 4.740 0.001 0.000 0.247 53 N C 1.007 176.518 175.510 0.003 0.000 1.089 53 N CA 0.941 53.995 53.050 0.008 0.000 0.690 53 N CB -1.843 36.647 38.487 0.006 0.000 0.991 53 N HN 0.529 nan 8.380 nan 0.000 0.552 54 G N -1.964 106.833 108.800 -0.005 0.000 2.180 54 G HA2 -0.296 3.664 3.960 0.001 0.000 0.263 54 G HA3 -0.296 3.664 3.960 0.001 0.000 0.263 54 G C 0.141 175.010 174.900 -0.050 0.000 0.989 54 G CA 1.295 46.385 45.100 -0.017 0.000 0.692 54 G HN 1.042 nan 8.290 nan 0.000 0.526 55 T N -0.167 114.343 114.554 -0.072 0.000 2.889 55 T HA 0.609 4.960 4.350 0.001 0.000 0.315 55 T C -3.098 171.495 174.700 -0.179 0.000 1.291 55 T CA -0.884 61.118 62.100 -0.164 0.000 1.028 55 T CB 2.422 71.299 68.868 0.015 0.000 1.235 55 T HN -0.040 nan 8.240 nan 0.000 0.491 56 P HA 0.270 nan 4.420 nan 0.000 0.270 56 P C -1.215 176.107 177.300 0.037 0.000 1.242 56 P CA 0.099 63.068 63.100 -0.218 0.000 0.768 56 P CB 0.028 31.500 31.700 -0.380 0.000 0.820 57 Q N 1.414 121.224 119.800 0.017 0.000 2.472 57 Q HA 0.676 5.017 4.340 0.001 0.000 0.281 57 Q C -1.955 174.038 176.000 -0.012 0.000 0.997 57 Q CA -1.175 54.640 55.803 0.020 0.000 0.828 57 Q CB 1.473 30.204 28.738 -0.010 0.000 1.443 57 Q HN 0.072 nan 8.270 nan 0.000 0.390 58 V N 1.636 121.536 119.914 -0.024 0.000 2.525 58 V HA 0.632 4.752 4.120 0.001 0.000 0.299 58 V C 0.181 176.244 176.094 -0.050 0.000 1.034 58 V CA 0.162 62.439 62.300 -0.038 0.000 0.863 58 V CB 1.158 32.964 31.823 -0.028 0.000 0.999 58 V HN 0.992 nan 8.190 nan 0.000 0.423 59 G N 3.464 112.225 108.800 -0.066 0.000 3.380 59 G HA2 0.313 4.274 3.960 0.001 0.000 0.188 59 G HA3 0.313 4.274 3.960 0.001 0.000 0.188 59 G C -0.043 174.814 174.900 -0.073 0.000 1.892 59 G CA -0.159 44.901 45.100 -0.065 0.000 0.912 59 G HN 0.553 nan 8.290 nan 0.000 0.609 60 E N 0.754 120.901 120.200 -0.089 0.000 2.349 60 E HA 0.412 4.763 4.350 0.001 0.000 0.265 60 E C -0.675 175.840 176.600 -0.141 0.000 1.064 60 E CA 0.065 56.411 56.400 -0.089 0.000 0.886 60 E CB 1.521 31.179 29.700 -0.071 0.000 1.036 60 E HN 0.259 nan 8.360 nan 0.000 0.413 61 K N 0.354 120.691 120.400 -0.106 0.000 2.324 61 K HA 0.711 5.031 4.320 0.001 0.000 0.253 61 K C -0.993 175.566 176.600 -0.069 0.000 0.932 61 K CA -0.707 55.507 56.287 -0.122 0.000 0.799 61 K CB 2.238 34.702 32.500 -0.060 0.000 1.154 61 K HN 0.509 nan 8.250 nan 0.000 0.425 62 A N 1.881 124.644 122.820 -0.096 0.000 2.414 62 A HA 0.655 4.975 4.320 0.001 0.000 0.306 62 A C -1.197 176.461 177.584 0.123 0.000 1.054 62 A CA -0.727 51.338 52.037 0.048 0.000 0.724 62 A CB 1.413 20.408 19.000 -0.007 0.000 1.267 62 A HN 0.388 nan 8.150 nan 0.000 0.418 63 V N 2.795 122.818 119.914 0.181 0.000 2.378 63 V HA 0.375 4.495 4.120 0.001 0.000 0.288 63 V C -0.978 175.237 176.094 0.202 0.000 1.016 63 V CA -0.412 61.991 62.300 0.172 0.000 0.840 63 V CB 1.075 32.974 31.823 0.128 0.000 0.994 63 V HN 0.691 nan 8.190 nan 0.000 0.431 64 L N 6.164 127.497 121.223 0.183 0.000 2.257 64 L HA 0.475 4.816 4.340 0.001 0.000 0.290 64 L C -0.025 176.914 176.870 0.115 0.000 1.044 64 L CA 0.070 55.010 54.840 0.166 0.000 0.810 64 L CB 1.572 43.714 42.059 0.139 0.000 1.193 64 L HN 0.413 nan 8.230 nan 0.000 0.425 65 V N 4.823 124.801 119.914 0.107 0.000 2.328 65 V HA 0.417 4.537 4.120 0.001 0.000 0.278 65 V C 0.184 176.307 176.094 0.049 0.000 1.021 65 V CA -0.664 61.680 62.300 0.073 0.000 0.838 65 V CB 1.212 33.077 31.823 0.070 0.000 0.999 65 V HN 0.572 nan 8.190 nan 0.000 0.447 66 M N 4.559 124.184 119.600 0.043 0.000 2.084 66 M HA 0.393 4.874 4.480 0.001 0.000 0.351 66 M C -0.509 175.818 176.300 0.045 0.000 1.240 66 M CA -0.042 55.276 55.300 0.031 0.000 1.083 66 M CB 0.475 33.094 32.600 0.033 0.000 1.593 66 M HN 0.518 nan 8.290 nan 0.000 0.463 67 C N 2.888 122.207 119.300 0.032 0.000 2.382 67 C HA 1.017 5.477 4.460 0.001 0.000 0.327 67 C C 0.363 175.377 174.990 0.041 0.000 1.250 67 C CA -0.634 58.409 59.018 0.042 0.000 1.707 67 C CB 0.940 28.695 27.740 0.025 0.000 2.272 67 C HN 0.997 nan 8.230 nan 0.000 0.506 68 A N 2.199 125.049 122.820 0.050 0.000 2.599 68 A HA 0.693 5.013 4.320 0.001 0.000 0.294 68 A C -1.771 175.781 177.584 -0.053 0.000 1.055 68 A CA -0.483 51.562 52.037 0.014 0.000 0.683 68 A CB 0.921 19.944 19.000 0.037 0.000 1.278 68 A HN 0.777 nan 8.150 nan 0.000 0.412 69 D N 0.741 121.084 120.400 -0.096 0.000 2.268 69 D HA 0.524 5.164 4.640 0.001 0.000 0.249 69 D C -0.894 175.225 176.300 -0.302 0.000 1.008 69 D CA 0.053 54.005 54.000 -0.079 0.000 0.939 69 D CB 0.918 41.695 40.800 -0.040 0.000 1.170 69 D HN 0.558 nan 8.370 nan 0.000 0.468 70 H N -0.502 118.576 119.070 0.014 0.000 2.589 70 H HA 0.234 4.790 4.556 0.001 0.000 0.351 70 H C 0.909 176.269 175.328 0.053 0.000 1.074 70 H CA -0.629 55.419 56.048 -0.001 0.000 1.203 70 H CB 2.184 31.961 29.762 0.024 0.000 1.558 70 H HN 0.587 nan 8.280 nan 0.000 0.522 71 G N 1.564 110.429 108.800 0.108 0.000 2.448 71 G HA2 -0.203 3.758 3.960 0.001 0.000 0.219 71 G HA3 -0.203 3.758 3.960 0.001 0.000 0.219 71 G C 1.423 176.414 174.900 0.153 0.000 1.127 71 G CA 0.587 45.753 45.100 0.109 0.000 0.766 71 G HN 0.457 nan 8.290 nan 0.000 0.552 72 V N -0.129 119.873 119.914 0.145 0.000 3.186 72 V HA -0.051 4.069 4.120 0.001 0.000 0.270 72 V C 2.018 178.187 176.094 0.126 0.000 1.149 72 V CA 1.389 63.749 62.300 0.101 0.000 1.160 72 V CB -0.423 31.429 31.823 0.049 0.000 0.758 72 V HN 0.649 nan 8.190 nan 0.000 0.516 73 W N 0.769 122.087 121.300 0.030 0.000 2.374 73 W HA -0.170 4.490 4.660 0.001 0.000 0.288 73 W C 1.821 178.346 176.519 0.012 0.000 1.218 73 W CA 1.577 58.934 57.345 0.021 0.000 1.245 73 W CB 0.042 29.525 29.460 0.039 0.000 1.126 73 W HN 0.342 nan 8.180 nan 0.000 0.545 74 D N 0.321 120.889 120.400 0.280 0.000 2.378 74 D HA -0.139 4.501 4.640 0.001 0.000 0.222 74 D C 1.450 177.728 176.300 -0.035 0.000 0.980 74 D CA 0.982 55.075 54.000 0.155 0.000 0.907 74 D CB -0.278 40.632 40.800 0.183 0.000 0.899 74 D HN 0.332 nan 8.370 nan 0.000 0.527 75 E N -0.098 120.057 120.200 -0.076 0.000 2.502 75 E HA 0.108 4.458 4.350 0.001 0.000 0.194 75 E C 1.346 177.847 176.600 -0.165 0.000 1.062 75 E CA 0.167 56.511 56.400 -0.094 0.000 0.867 75 E CB 0.192 29.857 29.700 -0.059 0.000 0.888 75 E HN 0.290 nan 8.360 nan 0.000 0.510 76 G N 1.428 110.052 108.800 -0.294 0.000 2.147 76 G HA2 -0.321 3.639 3.960 0.001 0.000 0.244 76 G HA3 -0.321 3.639 3.960 0.001 0.000 0.244 76 G C 1.030 175.756 174.900 -0.290 0.000 1.005 76 G CA 0.549 45.453 45.100 -0.328 0.000 0.713 76 G HN 0.338 nan 8.290 nan 0.000 0.515 77 V N -3.512 116.227 119.914 -0.292 0.000 3.623 77 V HA 0.733 4.854 4.120 0.001 0.000 0.271 77 V C 0.995 176.964 176.094 -0.207 0.000 1.248 77 V CA 1.113 63.293 62.300 -0.200 0.000 1.156 77 V CB 0.094 31.838 31.823 -0.132 0.000 0.870 77 V HN 1.888 nan 8.190 nan 0.000 0.453 78 A N -0.741 121.875 122.820 -0.341 0.000 2.422 78 A HA 0.734 5.055 4.320 0.001 0.000 0.302 78 A C -0.007 177.455 177.584 -0.204 0.000 1.041 78 A CA 0.199 52.107 52.037 -0.215 0.000 0.708 78 A CB 2.192 21.156 19.000 -0.061 0.000 1.257 78 A HN 0.350 nan 8.150 nan 0.000 0.414 79 V N 1.753 121.639 119.914 -0.046 0.000 3.608 79 V HA 0.102 4.222 4.120 0.001 0.000 0.269 79 V C 0.740 176.906 176.094 0.119 0.000 1.245 79 V CA 1.333 63.636 62.300 0.005 0.000 1.138 79 V CB -0.166 31.651 31.823 -0.010 0.000 0.841 79 V HN 0.790 nan 8.190 nan 0.000 0.451 80 S N 2.493 118.306 115.700 0.188 0.000 2.565 80 S HA 0.406 4.876 4.470 0.001 0.000 0.274 80 S C -2.465 172.366 174.600 0.386 0.000 1.309 80 S CA -0.716 57.616 58.200 0.220 0.000 1.043 80 S CB 1.125 64.432 63.200 0.180 0.000 0.939 80 S HN 0.318 nan 8.310 nan 0.000 0.504 81 P HA 0.173 nan 4.420 nan 0.000 0.271 81 P C 0.553 177.820 177.300 -0.055 0.000 1.216 81 P CA -0.339 62.875 63.100 0.191 0.000 0.776 81 P CB 0.545 32.295 31.700 0.083 0.000 0.881 82 K N 3.226 123.308 120.400 -0.530 0.000 2.113 82 K HA -0.170 4.151 4.320 0.001 0.000 0.208 82 K C 1.682 178.090 176.600 -0.320 0.000 1.047 82 K CA 1.248 57.098 56.287 -0.729 0.000 0.928 82 K CB -0.529 31.246 32.500 -1.208 0.000 0.716 82 K HN 0.387 nan 8.250 nan 0.000 0.446 83 I N 0.293 120.728 120.570 -0.225 0.000 2.567 83 I HA -0.218 3.952 4.170 0.001 0.000 0.257 83 I C 1.340 177.415 176.117 -0.069 0.000 1.184 83 I CA 0.673 61.898 61.300 -0.125 0.000 1.451 83 I CB 0.158 38.101 38.000 -0.094 0.000 1.089 83 I HN 0.010 nan 8.210 nan 0.000 0.441 84 V N 0.997 120.883 119.914 -0.047 0.000 2.453 84 V HA -0.334 3.786 4.120 0.001 0.000 0.252 84 V C 2.392 178.484 176.094 -0.004 0.000 1.068 84 V CA 2.475 64.771 62.300 -0.007 0.000 1.070 84 V CB -1.313 30.525 31.823 0.025 0.000 0.664 84 V HN 0.535 nan 8.190 nan 0.000 0.461 85 T N 0.619 115.165 114.554 -0.014 0.000 2.652 85 T HA -0.227 4.123 4.350 0.001 0.000 0.267 85 T C 2.096 176.793 174.700 -0.005 0.000 1.039 85 T CA 1.818 63.920 62.100 0.003 0.000 1.153 85 T CB -0.522 68.348 68.868 0.003 0.000 0.863 85 T HN 0.603 nan 8.240 nan 0.000 0.428 86 A N 0.857 123.663 122.820 -0.023 0.000 1.902 86 A HA -0.010 4.310 4.320 0.001 0.000 0.217 86 A C 2.335 179.910 177.584 -0.015 0.000 1.181 86 A CA 1.236 53.259 52.037 -0.023 0.000 0.623 86 A CB -0.818 18.161 19.000 -0.035 0.000 0.818 86 A HN 0.510 nan 8.150 nan 0.000 0.443 87 I N -0.697 119.864 120.570 -0.014 0.000 2.142 87 I HA -0.270 3.901 4.170 0.001 0.000 0.240 87 I C 2.746 178.863 176.117 0.000 0.000 1.078 87 I CA 1.302 62.597 61.300 -0.007 0.000 1.343 87 I CB -0.292 37.705 38.000 -0.006 0.000 1.046 87 I HN 0.308 nan 8.210 nan 0.000 0.405 88 Q N 0.425 120.228 119.800 0.006 0.000 2.170 88 Q HA -0.155 4.185 4.340 0.001 0.000 0.203 88 Q C 2.410 178.417 176.000 0.012 0.000 0.976 88 Q CA 1.688 57.498 55.803 0.012 0.000 0.858 88 Q CB -0.397 28.354 28.738 0.020 0.000 0.907 88 Q HN 0.583 nan 8.270 nan 0.000 0.433 89 A N 1.027 123.852 122.820 0.008 0.000 1.877 89 A HA -0.124 4.196 4.320 0.001 0.000 0.216 89 A C 2.332 179.917 177.584 0.002 0.000 1.186 89 A CA 1.968 54.009 52.037 0.007 0.000 0.620 89 A CB -0.678 18.323 19.000 0.001 0.000 0.822 89 A HN 0.373 nan 8.150 nan 0.000 0.443 90 A N 0.199 123.018 122.820 -0.002 0.000 1.902 90 A HA -0.200 4.120 4.320 0.001 0.000 0.217 90 A C 1.905 179.488 177.584 -0.001 0.000 1.181 90 A CA 1.783 53.818 52.037 -0.004 0.000 0.623 90 A CB -0.679 18.318 19.000 -0.006 0.000 0.818 90 A HN 0.534 nan 8.150 nan 0.000 0.443 91 N N -0.172 118.530 118.700 0.003 0.000 2.205 91 N HA -0.144 4.597 4.740 0.001 0.000 0.186 91 N C 1.620 177.134 175.510 0.007 0.000 1.015 91 N CA 1.475 54.528 53.050 0.005 0.000 0.862 91 N CB -0.419 38.073 38.487 0.008 0.000 0.986 91 N HN 0.398 nan 8.380 nan 0.000 0.429 92 M N 0.440 120.045 119.600 0.009 0.000 2.202 92 M HA -0.110 4.371 4.480 0.001 0.000 0.262 92 M C 1.994 178.296 176.300 0.005 0.000 1.063 92 M CA 1.476 56.783 55.300 0.012 0.000 1.097 92 M CB -1.590 31.020 32.600 0.017 0.000 1.382 92 M HN 0.289 nan 8.290 nan 0.000 0.413 93 T N -2.077 112.476 114.554 -0.001 0.000 3.035 93 T HA -0.046 4.304 4.350 0.001 0.000 0.268 93 T C 1.680 176.376 174.700 -0.007 0.000 1.109 93 T CA 0.647 62.742 62.100 -0.007 0.000 1.119 93 T CB -0.220 68.642 68.868 -0.010 0.000 0.900 93 T HN 0.458 nan 8.240 nan 0.000 0.503 94 R N 0.611 121.109 120.500 -0.003 0.000 2.312 94 R HA 0.375 4.716 4.340 0.001 0.000 0.205 94 R C 1.731 178.031 176.300 0.000 0.000 0.904 94 R CA 0.311 56.410 56.100 -0.002 0.000 1.052 94 R CB 0.096 30.396 30.300 -0.001 0.000 1.014 94 R HN 0.496 nan 8.270 nan 0.000 0.503 95 G N 1.663 110.465 108.800 0.002 0.000 2.160 95 G HA2 -0.309 3.652 3.960 0.001 0.000 0.251 95 G HA3 -0.309 3.652 3.960 0.001 0.000 0.251 95 G C 0.756 175.660 174.900 0.007 0.000 1.008 95 G CA 0.876 45.979 45.100 0.005 0.000 0.724 95 G HN 0.458 nan 8.290 nan 0.000 0.514 96 T N -2.141 112.417 114.554 0.008 0.000 3.040 96 T HA 0.367 4.717 4.350 0.001 0.000 0.250 96 T C 1.404 176.111 174.700 0.011 0.000 1.058 96 T CA 1.174 63.280 62.100 0.009 0.000 0.988 96 T CB 0.287 69.159 68.868 0.007 0.000 0.993 96 T HN 1.270 nan 8.240 nan 0.000 0.519 97 T N -0.935 113.627 114.554 0.014 0.000 2.788 97 T HA 0.521 4.872 4.350 0.001 0.000 0.287 97 T C 1.797 176.508 174.700 0.017 0.000 1.007 97 T CA -0.047 62.063 62.100 0.017 0.000 1.005 97 T CB 0.987 69.867 68.868 0.020 0.000 1.012 97 T HN 0.112 nan 8.240 nan 0.000 0.530 98 G N -0.262 108.549 108.800 0.018 0.000 2.446 98 G HA2 -0.181 3.780 3.960 0.001 0.000 0.217 98 G HA3 -0.181 3.780 3.960 0.001 0.000 0.217 98 G C 1.531 176.441 174.900 0.016 0.000 1.168 98 G CA 0.820 45.929 45.100 0.015 0.000 0.771 98 G HN 0.751 nan 8.290 nan 0.000 0.551 99 V N 0.391 120.318 119.914 0.022 0.000 2.407 99 V HA -0.194 3.927 4.120 0.001 0.000 0.248 99 V C 2.868 178.980 176.094 0.029 0.000 1.055 99 V CA 2.310 64.627 62.300 0.028 0.000 1.049 99 V CB -0.765 31.081 31.823 0.039 0.000 0.662 99 V HN 0.474 nan 8.190 nan 0.000 0.455 100 C N -0.562 118.754 119.300 0.027 0.000 2.413 100 C HA -0.137 4.324 4.460 0.001 0.000 0.277 100 C C 2.655 177.657 174.990 0.019 0.000 1.228 100 C CA 1.466 60.499 59.018 0.024 0.000 1.731 100 C CB -1.065 26.686 27.740 0.018 0.000 2.042 100 C HN 0.511 nan 8.230 nan 0.000 0.468 101 V N 0.782 120.705 119.914 0.016 0.000 2.343 101 V HA -0.206 3.915 4.120 0.001 0.000 0.247 101 V C 2.279 178.382 176.094 0.014 0.000 1.051 101 V CA 1.838 64.146 62.300 0.013 0.000 1.036 101 V CB -0.559 31.271 31.823 0.012 0.000 0.654 101 V HN 0.557 nan 8.190 nan 0.000 0.451 102 L N -0.275 120.958 121.223 0.015 0.000 2.109 102 L HA -0.066 4.274 4.340 0.001 0.000 0.207 102 L C 2.708 179.591 176.870 0.020 0.000 1.086 102 L CA 1.270 56.119 54.840 0.015 0.000 0.760 102 L CB -0.779 41.286 42.059 0.011 0.000 0.910 102 L HN 0.354 nan 8.230 nan 0.000 0.437 103 A N 0.378 123.214 122.820 0.026 0.000 1.877 103 A HA -0.167 4.153 4.320 0.001 0.000 0.216 103 A C 2.566 180.164 177.584 0.024 0.000 1.186 103 A CA 1.704 53.760 52.037 0.031 0.000 0.620 103 A CB -0.702 18.322 19.000 0.041 0.000 0.822 103 A HN 0.374 nan 8.150 nan 0.000 0.443 104 A N -1.097 121.735 122.820 0.019 0.000 1.908 104 A HA -0.247 4.074 4.320 0.001 0.000 0.218 104 A C 2.140 179.731 177.584 0.012 0.000 1.181 104 A CA 2.213 54.258 52.037 0.014 0.000 0.627 104 A CB -0.547 18.460 19.000 0.011 0.000 0.818 104 A HN 0.526 nan 8.150 nan 0.000 0.445 105 Q N -0.535 119.273 119.800 0.013 0.000 2.170 105 Q HA 0.033 4.373 4.340 0.001 0.000 0.203 105 Q C 1.829 177.836 176.000 0.012 0.000 0.976 105 Q CA 1.724 57.534 55.803 0.012 0.000 0.858 105 Q CB -0.457 28.288 28.738 0.012 0.000 0.907 105 Q HN 0.602 nan 8.270 nan 0.000 0.433 106 A N -1.312 121.517 122.820 0.015 0.000 2.251 106 A HA 0.415 4.735 4.320 0.001 0.000 0.209 106 A C 1.365 178.955 177.584 0.010 0.000 1.187 106 A CA 0.637 52.682 52.037 0.014 0.000 0.823 106 A CB -0.478 18.534 19.000 0.019 0.000 0.846 106 A HN 0.518 nan 8.150 nan 0.000 0.486 107 G N -1.622 107.183 108.800 0.010 0.000 2.176 107 G HA2 0.101 4.061 3.960 0.001 0.000 0.252 107 G HA3 0.101 4.061 3.960 0.001 0.000 0.252 107 G C 0.274 175.178 174.900 0.008 0.000 1.024 107 G CA 0.469 45.573 45.100 0.006 0.000 0.755 107 G HN 1.576 nan 8.290 nan 0.000 0.507 108 A N -0.954 121.876 122.820 0.017 0.000 2.325 108 A HA 1.000 5.320 4.320 0.001 0.000 0.333 108 A C 0.300 177.911 177.584 0.045 0.000 1.155 108 A CA 0.691 52.743 52.037 0.026 0.000 0.814 108 A CB 1.064 20.082 19.000 0.030 0.000 1.206 108 A HN 1.702 nan 8.150 nan 0.000 0.482 109 K N 0.746 121.189 120.400 0.072 0.000 2.172 109 K HA 0.620 4.941 4.320 0.001 0.000 0.276 109 K C -0.612 176.088 176.600 0.167 0.000 1.013 109 K CA -0.474 55.868 56.287 0.092 0.000 0.913 109 K CB 1.064 33.620 32.500 0.094 0.000 1.055 109 K HN 0.856 nan 8.250 nan 0.000 0.461 110 V N 4.290 124.265 119.914 0.101 0.000 2.407 110 V HA 0.274 4.395 4.120 0.001 0.000 0.278 110 V C -0.127 176.038 176.094 0.117 0.000 1.037 110 V CA -0.676 61.706 62.300 0.136 0.000 0.900 110 V CB 0.712 32.579 31.823 0.073 0.000 0.983 110 V HN 0.905 nan 8.190 nan 0.000 0.459 111 H N 3.509 122.638 119.070 0.099 0.000 2.551 111 H HA 0.424 4.980 4.556 0.001 0.000 0.321 111 H C -0.840 174.531 175.328 0.072 0.000 1.028 111 H CA -0.619 55.498 56.048 0.115 0.000 1.215 111 H CB 2.016 31.907 29.762 0.215 0.000 1.414 111 H HN 0.431 nan 8.280 nan 0.000 0.480 112 V N 6.246 126.225 119.914 0.108 0.000 2.383 112 V HA 0.268 4.388 4.120 0.001 0.000 0.275 112 V C 0.463 176.565 176.094 0.012 0.000 1.036 112 V CA -0.419 61.913 62.300 0.053 0.000 0.889 112 V CB 0.890 32.728 31.823 0.024 0.000 0.985 112 V HN 0.575 nan 8.190 nan 0.000 0.459 113 I N 3.537 124.100 120.570 -0.012 0.000 2.418 113 I HA 0.367 4.538 4.170 0.001 0.000 0.287 113 I C -0.601 175.481 176.117 -0.058 0.000 1.008 113 I CA -0.467 60.788 61.300 -0.076 0.000 1.104 113 I CB 2.012 39.926 38.000 -0.144 0.000 1.264 113 I HN 0.506 nan 8.210 nan 0.000 0.438 114 D N 6.233 126.592 120.400 -0.069 0.000 2.365 114 D HA 0.181 4.821 4.640 0.001 0.000 0.237 114 D C 0.693 176.942 176.300 -0.085 0.000 1.190 114 D CA -0.273 53.692 54.000 -0.058 0.000 0.867 114 D CB 1.551 42.319 40.800 -0.054 0.000 1.050 114 D HN 0.378 nan 8.370 nan 0.000 0.491 115 V N 1.581 121.456 119.914 -0.065 0.000 3.621 115 V HA 0.539 4.659 4.120 0.001 0.000 0.285 115 V C 1.000 176.999 176.094 -0.160 0.000 1.346 115 V CA 0.396 62.631 62.300 -0.108 0.000 1.104 115 V CB 0.236 32.029 31.823 -0.050 0.000 0.913 115 V HN 0.625 nan 8.190 nan 0.000 0.432 116 G N 0.667 109.435 108.800 -0.052 0.000 4.047 116 G HA2 0.189 4.150 3.960 0.001 0.000 0.230 116 G HA3 0.189 4.150 3.960 0.001 0.000 0.230 116 G C -0.476 174.461 174.900 0.062 0.000 3.044 116 G CA -0.608 44.502 45.100 0.016 0.000 0.881 116 G HN 0.311 nan 8.290 nan 0.000 0.377 117 I N 0.876 121.447 120.570 0.003 0.000 2.588 117 I HA 0.159 4.330 4.170 0.001 0.000 0.283 117 I C 0.143 176.251 176.117 -0.015 0.000 1.119 117 I CA -0.192 61.104 61.300 -0.007 0.000 1.419 117 I CB 1.149 39.139 38.000 -0.017 0.000 1.394 117 I HN 0.065 nan 8.210 nan 0.000 0.562 118 D N 6.411 126.795 120.400 -0.026 0.000 2.631 118 D HA 0.554 5.194 4.640 0.001 0.000 0.227 118 D C -0.497 175.774 176.300 -0.048 0.000 1.146 118 D CA 0.180 54.160 54.000 -0.034 0.000 1.009 118 D CB 0.037 40.809 40.800 -0.048 0.000 1.057 118 D HN 0.631 nan 8.370 nan 0.000 0.509 119 A N 2.101 124.899 122.820 -0.038 0.000 2.540 119 A HA 0.410 4.730 4.320 0.001 0.000 0.291 119 A C -0.518 177.047 177.584 -0.032 0.000 1.083 119 A CA -0.844 51.169 52.037 -0.038 0.000 0.650 119 A CB 0.673 19.648 19.000 -0.041 0.000 1.292 119 A HN 0.239 nan 8.150 nan 0.000 0.435 120 E N 0.895 121.077 120.200 -0.029 0.000 2.404 120 E HA 0.346 4.696 4.350 0.001 0.000 0.261 120 E C -2.126 174.458 176.600 -0.027 0.000 1.074 120 E CA -1.263 55.121 56.400 -0.026 0.000 0.917 120 E CB 0.137 29.823 29.700 -0.023 0.000 0.965 120 E HN 0.344 nan 8.360 nan 0.000 0.433 121 P HA -0.015 nan 4.420 nan 0.000 0.266 121 P C -0.739 176.546 177.300 -0.024 0.000 1.193 121 P CA 0.627 63.710 63.100 -0.029 0.000 0.770 121 P CB 0.351 32.034 31.700 -0.029 0.000 0.836 122 I N 4.543 125.099 120.570 -0.024 0.000 2.355 122 I HA 0.275 4.445 4.170 0.001 0.000 0.288 122 I C -2.048 174.058 176.117 -0.018 0.000 0.999 122 I CA -2.476 58.812 61.300 -0.020 0.000 1.163 122 I CB 1.296 39.285 38.000 -0.018 0.000 1.316 122 I HN 0.167 nan 8.210 nan 0.000 0.454 123 P HA 0.151 nan 4.420 nan 0.000 0.265 123 P C 0.906 178.198 177.300 -0.013 0.000 1.193 123 P CA 0.461 63.553 63.100 -0.014 0.000 0.765 123 P CB 0.776 32.469 31.700 -0.011 0.000 0.823 124 G N 0.985 109.777 108.800 -0.012 0.000 2.234 124 G HA2 -0.201 3.759 3.960 0.001 0.000 0.235 124 G HA3 -0.201 3.759 3.960 0.001 0.000 0.235 124 G C -0.023 174.869 174.900 -0.014 0.000 0.997 124 G CA -0.086 45.006 45.100 -0.013 0.000 0.623 124 G HN 0.555 nan 8.290 nan 0.000 0.514 125 V N 1.981 121.885 119.914 -0.016 0.000 2.509 125 V HA 0.534 4.654 4.120 0.001 0.000 0.284 125 V C 1.186 177.263 176.094 -0.028 0.000 1.047 125 V CA -0.671 61.617 62.300 -0.020 0.000 0.952 125 V CB 1.809 33.619 31.823 -0.022 0.000 0.988 125 V HN 0.322 nan 8.190 nan 0.000 0.469 126 V N 4.320 124.212 119.914 -0.037 0.000 2.529 126 V HA 0.053 4.173 4.120 0.001 0.000 0.292 126 V C 0.601 176.638 176.094 -0.095 0.000 1.028 126 V CA -0.059 62.198 62.300 -0.071 0.000 1.074 126 V CB 0.561 32.299 31.823 -0.142 0.000 0.958 126 V HN 0.891 nan 8.190 nan 0.000 0.481 127 N N 5.776 124.426 118.700 -0.082 0.000 2.420 127 N HA 0.399 5.140 4.740 0.001 0.000 0.249 127 N C -0.223 175.222 175.510 -0.107 0.000 1.033 127 N CA -0.123 52.877 53.050 -0.084 0.000 0.944 127 N CB 0.867 39.318 38.487 -0.059 0.000 1.113 127 N HN 0.698 nan 8.380 nan 0.000 0.502 128 M N 2.941 122.464 119.600 -0.128 0.000 3.017 128 M HA 0.148 4.628 4.480 0.001 0.000 0.423 128 M C -0.276 175.922 176.300 -0.169 0.000 1.395 128 M CA -0.479 54.736 55.300 -0.142 0.000 0.816 128 M CB 0.622 33.125 32.600 -0.163 0.000 1.440 128 M HN 0.294 nan 8.290 nan 0.000 0.506 129 R N -0.303 120.102 120.500 -0.159 0.000 2.502 129 R HA 0.160 4.500 4.340 0.001 0.000 0.292 129 R C 0.516 176.644 176.300 -0.286 0.000 0.998 129 R CA -0.259 55.719 56.100 -0.203 0.000 1.056 129 R CB 0.401 30.616 30.300 -0.142 0.000 0.939 129 R HN 0.019 nan 8.270 nan 0.000 0.411 130 V N 1.929 121.535 119.914 -0.513 0.000 2.379 130 V HA 0.102 4.222 4.120 0.001 0.000 0.243 130 V C 1.024 176.843 176.094 -0.458 0.000 1.035 130 V CA 1.905 63.819 62.300 -0.644 0.000 1.035 130 V CB -0.395 30.655 31.823 -1.289 0.000 0.673 130 V HN 1.002 nan 8.190 nan 0.000 0.457 131 A N -1.255 121.302 122.820 -0.438 0.000 2.564 131 A HA 0.582 4.902 4.320 0.001 0.000 0.291 131 A C -0.594 176.997 177.584 0.011 0.000 1.102 131 A CA -0.705 51.273 52.037 -0.099 0.000 0.660 131 A CB 0.823 19.874 19.000 0.085 0.000 1.283 131 A HN 0.046 nan 8.150 nan 0.000 0.430 132 R N 0.878 121.402 120.500 0.041 0.000 3.268 132 R HA 0.418 4.759 4.340 0.001 0.000 0.217 132 R C 0.517 176.863 176.300 0.076 0.000 1.568 132 R CA 1.167 57.289 56.100 0.037 0.000 1.322 132 R CB -0.558 29.747 30.300 0.008 0.000 1.280 132 R HN 1.877 nan 8.270 nan 0.000 0.667 133 G N 0.935 109.818 108.800 0.137 0.000 2.705 133 G HA2 -0.245 3.715 3.960 0.001 0.000 0.686 133 G HA3 -0.245 3.715 3.960 0.001 0.000 0.686 133 G C 0.091 175.056 174.900 0.108 0.000 1.285 133 G CA -0.553 44.596 45.100 0.082 0.000 0.800 133 G HN 0.698 nan 8.290 nan 0.000 0.611 134 C N 1.128 120.273 119.300 -0.258 0.000 2.347 134 C HA 0.978 5.438 4.460 0.001 0.000 0.366 134 C C 1.585 176.463 174.990 -0.187 0.000 1.241 134 C CA 0.128 58.844 59.018 -0.504 0.000 2.360 134 C CB 0.836 27.878 27.740 -1.163 0.000 2.290 134 C HN 2.300 nan 8.230 nan 0.000 0.587 135 G N 1.135 109.853 108.800 -0.137 0.000 2.614 135 G HA2 0.227 4.187 3.960 0.001 0.000 0.239 135 G HA3 0.227 4.187 3.960 0.001 0.000 0.239 135 G C -0.009 174.868 174.900 -0.038 0.000 1.240 135 G CA -0.190 44.880 45.100 -0.050 0.000 0.842 135 G HN 1.025 nan 8.290 nan 0.000 0.584 136 N N 0.961 119.661 118.700 -0.000 0.000 2.415 136 N HA 0.011 4.751 4.740 0.001 0.000 0.250 136 N C 1.845 177.357 175.510 0.002 0.000 1.127 136 N CA -0.625 52.435 53.050 0.018 0.000 0.945 136 N CB 0.318 38.824 38.487 0.031 0.000 1.196 136 N HN 0.477 nan 8.380 nan 0.000 0.499 137 I N 1.164 121.733 120.570 -0.001 0.000 2.530 137 I HA -0.153 4.017 4.170 0.001 0.000 0.257 137 I C 1.552 177.661 176.117 -0.012 0.000 1.179 137 I CA 1.098 62.391 61.300 -0.013 0.000 1.440 137 I CB -0.339 37.651 38.000 -0.016 0.000 1.087 137 I HN 0.367 nan 8.210 nan 0.000 0.440 138 A N 1.659 124.475 122.820 -0.007 0.000 2.019 138 A HA -0.050 4.271 4.320 0.001 0.000 0.219 138 A C 2.234 179.812 177.584 -0.010 0.000 1.164 138 A CA 2.044 54.074 52.037 -0.011 0.000 0.644 138 A CB -0.637 18.357 19.000 -0.010 0.000 0.805 138 A HN 0.608 nan 8.150 nan 0.000 0.449 139 V N -5.509 114.401 119.914 -0.005 0.000 3.477 139 V HA 0.657 4.777 4.120 0.001 0.000 0.297 139 V C 0.635 176.726 176.094 -0.005 0.000 1.433 139 V CA 0.542 62.839 62.300 -0.004 0.000 1.052 139 V CB -0.348 31.475 31.823 0.001 0.000 0.895 139 V HN 0.942 nan 8.190 nan 0.000 0.438 140 G N 0.469 109.264 108.800 -0.008 0.000 2.341 140 G HA2 0.485 4.445 3.960 0.001 0.000 0.299 140 G HA3 0.485 4.445 3.960 0.001 0.000 0.299 140 G C -3.575 171.316 174.900 -0.015 0.000 1.274 140 G CA -0.297 44.797 45.100 -0.009 0.000 0.853 140 G HN 0.088 nan 8.290 nan 0.000 0.493 141 P HA 0.430 nan 4.420 nan 0.000 0.281 141 P C 0.727 178.007 177.300 -0.034 0.000 1.249 141 P CA 0.544 63.631 63.100 -0.021 0.000 0.810 141 P CB 1.758 33.451 31.700 -0.011 0.000 1.008 142 A N 3.090 125.876 122.820 -0.057 0.000 1.930 142 A HA 0.035 4.355 4.320 0.001 0.000 0.217 142 A C 1.276 178.786 177.584 -0.124 0.000 1.175 142 A CA 1.715 53.678 52.037 -0.123 0.000 0.627 142 A CB -0.754 18.148 19.000 -0.165 0.000 0.815 142 A HN 0.757 nan 8.150 nan 0.000 0.443 143 M N -3.533 116.047 119.600 -0.032 0.000 3.472 143 M HA 0.450 4.930 4.480 0.001 0.000 0.293 143 M C -0.516 175.818 176.300 0.057 0.000 1.316 143 M CA -0.325 55.011 55.300 0.061 0.000 0.857 143 M CB 1.295 34.007 32.600 0.187 0.000 1.708 143 M HN 0.150 nan 8.290 nan 0.000 0.505 144 S N -0.011 115.735 115.700 0.077 0.000 2.632 144 S HA 0.426 4.897 4.470 0.001 0.000 0.271 144 S C 0.690 175.321 174.600 0.051 0.000 1.260 144 S CA -0.442 57.789 58.200 0.051 0.000 1.010 144 S CB 1.939 65.165 63.200 0.043 0.000 0.965 144 S HN 0.924 nan 8.310 nan 0.000 0.534 145 R N 0.456 120.977 120.500 0.035 0.000 2.105 145 R HA -0.038 4.302 4.340 0.001 0.000 0.239 145 R C 1.930 178.249 176.300 0.033 0.000 1.135 145 R CA 1.241 57.361 56.100 0.033 0.000 0.967 145 R CB -0.486 29.828 30.300 0.023 0.000 0.861 145 R HN 0.809 nan 8.270 nan 0.000 0.442 146 L N 0.632 121.872 121.223 0.028 0.000 1.989 146 L HA -0.253 4.087 4.340 0.001 0.000 0.211 146 L C 2.495 179.378 176.870 0.022 0.000 1.071 146 L CA 1.857 56.709 54.840 0.020 0.000 0.749 146 L CB -0.605 41.463 42.059 0.015 0.000 0.890 146 L HN 0.406 nan 8.230 nan 0.000 0.431 147 Q N -0.883 118.939 119.800 0.036 0.000 2.096 147 Q HA -0.223 4.117 4.340 0.001 0.000 0.204 147 Q C 2.255 178.287 176.000 0.053 0.000 0.982 147 Q CA 1.850 57.677 55.803 0.040 0.000 0.850 147 Q CB -0.173 28.619 28.738 0.090 0.000 0.901 147 Q HN 0.582 nan 8.270 nan 0.000 0.422 148 A N 1.123 123.989 122.820 0.075 0.000 1.873 148 A HA -0.223 4.097 4.320 0.001 0.000 0.215 148 A C 1.821 179.431 177.584 0.043 0.000 1.186 148 A CA 1.478 53.562 52.037 0.078 0.000 0.616 148 A CB -0.421 18.624 19.000 0.076 0.000 0.823 148 A HN 0.343 nan 8.150 nan 0.000 0.442 149 E N -0.100 120.119 120.200 0.030 0.000 2.085 149 E HA -0.149 4.201 4.350 0.001 0.000 0.194 149 E C 2.297 178.900 176.600 0.005 0.000 0.994 149 E CA 1.016 57.426 56.400 0.017 0.000 0.801 149 E CB -0.319 29.389 29.700 0.013 0.000 0.743 149 E HN 0.615 nan 8.360 nan 0.000 0.453 150 A N 1.224 124.044 122.820 -0.000 0.000 1.902 150 A HA -0.159 4.162 4.320 0.001 0.000 0.217 150 A C 2.170 179.741 177.584 -0.023 0.000 1.181 150 A CA 0.990 53.019 52.037 -0.014 0.000 0.623 150 A CB -0.477 18.509 19.000 -0.023 0.000 0.818 150 A HN 0.194 nan 8.150 nan 0.000 0.443 151 L N -0.259 120.951 121.223 -0.022 0.000 2.056 151 L HA -0.062 4.279 4.340 0.001 0.000 0.207 151 L C 2.313 179.173 176.870 -0.016 0.000 1.078 151 L CA 1.424 56.245 54.840 -0.031 0.000 0.749 151 L CB -0.461 41.584 42.059 -0.024 0.000 0.901 151 L HN 0.409 nan 8.230 nan 0.000 0.433 152 L N -1.392 119.831 121.223 -0.001 0.000 2.013 152 L HA -0.304 4.037 4.340 0.001 0.000 0.212 152 L C 2.559 179.420 176.870 -0.015 0.000 1.073 152 L CA 1.508 56.345 54.840 -0.004 0.000 0.753 152 L CB -0.561 41.499 42.059 0.002 0.000 0.890 152 L HN 0.336 nan 8.230 nan 0.000 0.432 153 L N -0.556 120.659 121.223 -0.014 0.000 1.994 153 L HA -0.260 4.080 4.340 0.001 0.000 0.208 153 L C 2.646 179.508 176.870 -0.012 0.000 1.071 153 L CA 1.557 56.388 54.840 -0.015 0.000 0.745 153 L CB -0.358 41.694 42.059 -0.013 0.000 0.892 153 L HN 0.362 nan 8.230 nan 0.000 0.431 154 E N -0.606 119.585 120.200 -0.014 0.000 2.085 154 E HA -0.213 4.138 4.350 0.001 0.000 0.194 154 E C 2.121 178.727 176.600 0.011 0.000 0.994 154 E CA 1.593 57.988 56.400 -0.007 0.000 0.801 154 E CB 0.144 29.826 29.700 -0.031 0.000 0.743 154 E HN 0.310 nan 8.360 nan 0.000 0.453 155 V N 1.113 121.021 119.914 -0.010 0.000 2.358 155 V HA -0.251 3.869 4.120 0.001 0.000 0.246 155 V C 2.488 178.591 176.094 0.015 0.000 1.047 155 V CA 1.847 64.147 62.300 0.001 0.000 1.035 155 V CB -0.596 31.211 31.823 -0.027 0.000 0.658 155 V HN 0.346 nan 8.190 nan 0.000 0.452 156 S N 1.165 116.851 115.700 -0.023 0.000 2.383 156 S HA -0.258 4.213 4.470 0.001 0.000 0.229 156 S C 2.268 176.836 174.600 -0.052 0.000 1.030 156 S CA 1.785 59.949 58.200 -0.060 0.000 1.002 156 S CB -0.738 62.423 63.200 -0.065 0.000 0.829 156 S HN 0.625 nan 8.310 nan 0.000 0.467 157 R N 0.790 121.284 120.500 -0.010 0.000 2.066 157 R HA 0.017 4.358 4.340 0.001 0.000 0.232 157 R C 2.131 178.438 176.300 0.010 0.000 1.131 157 R CA 1.646 57.744 56.100 -0.004 0.000 0.955 157 R CB -2.099 28.209 30.300 0.013 0.000 0.851 157 R HN 0.692 nan 8.270 nan 0.000 0.432 158 Y N 2.087 122.349 120.300 -0.064 0.000 2.207 158 Y HA -0.233 4.317 4.550 0.001 0.000 0.287 158 Y C 2.535 178.387 175.900 -0.081 0.000 1.156 158 Y CA 2.548 60.616 58.100 -0.054 0.000 1.182 158 Y CB -0.307 38.127 38.460 -0.043 0.000 0.979 158 Y HN 0.330 nan 8.280 nan 0.000 0.521 159 T N -0.976 113.543 114.554 -0.058 0.000 2.674 159 T HA -0.262 4.089 4.350 0.001 0.000 0.265 159 T C 2.040 176.583 174.700 -0.260 0.000 1.039 159 T CA 1.556 63.502 62.100 -0.257 0.000 1.150 159 T CB -1.148 67.500 68.868 -0.367 0.000 0.864 159 T HN 0.553 nan 8.240 nan 0.000 0.427 160 C N 2.010 121.202 119.300 -0.181 0.000 2.422 160 C HA -0.043 4.418 4.460 0.001 0.000 0.279 160 C C 3.018 177.968 174.990 -0.066 0.000 1.305 160 C CA 1.168 60.124 59.018 -0.104 0.000 1.757 160 C CB -1.465 26.219 27.740 -0.093 0.000 1.962 160 C HN 0.782 nan 8.230 nan 0.000 0.499 161 D N -0.235 120.099 120.400 -0.110 0.000 2.144 161 D HA -0.116 4.524 4.640 0.001 0.000 0.199 161 D C 1.900 178.128 176.300 -0.120 0.000 0.984 161 D CA 1.498 55.429 54.000 -0.115 0.000 0.834 161 D CB -0.537 40.177 40.800 -0.145 0.000 0.955 161 D HN 0.598 nan 8.370 nan 0.000 0.465 162 L N -0.140 120.988 121.223 -0.157 0.000 2.131 162 L HA -0.032 4.308 4.340 0.001 0.000 0.210 162 L C 3.369 180.244 176.870 0.008 0.000 1.092 162 L CA 1.057 55.842 54.840 -0.092 0.000 0.759 162 L CB -0.353 41.674 42.059 -0.052 0.000 0.903 162 L HN 0.374 nan 8.230 nan 0.000 0.435 163 A N -0.518 122.356 122.820 0.090 0.000 1.940 163 A HA -0.288 4.033 4.320 0.001 0.000 0.219 163 A C 2.204 179.793 177.584 0.007 0.000 1.176 163 A CA 1.663 53.746 52.037 0.077 0.000 0.631 163 A CB -0.519 18.548 19.000 0.111 0.000 0.814 163 A HN 0.472 nan 8.150 nan 0.000 0.446 164 Q N -1.533 118.262 119.800 -0.008 0.000 2.364 164 Q HA -0.155 4.185 4.340 0.001 0.000 0.209 164 Q C 2.089 178.076 176.000 -0.021 0.000 0.977 164 Q CA 1.349 57.142 55.803 -0.017 0.000 0.885 164 Q CB -0.216 28.508 28.738 -0.024 0.000 0.941 164 Q HN 0.723 nan 8.270 nan 0.000 0.464 165 R N -0.376 120.109 120.500 -0.025 0.000 2.393 165 R HA 0.269 4.610 4.340 0.001 0.000 0.244 165 R C 1.221 177.504 176.300 -0.028 0.000 0.920 165 R CA 0.871 56.957 56.100 -0.023 0.000 1.076 165 R CB -0.114 30.174 30.300 -0.020 0.000 1.119 165 R HN 0.404 nan 8.270 nan 0.000 0.524 166 G N -1.225 107.553 108.800 -0.036 0.000 2.201 166 G HA2 -0.183 3.778 3.960 0.001 0.000 0.212 166 G HA3 -0.183 3.778 3.960 0.001 0.000 0.212 166 G C 0.249 175.097 174.900 -0.087 0.000 0.994 166 G CA -0.009 45.062 45.100 -0.049 0.000 0.644 166 G HN 0.624 nan 8.290 nan 0.000 0.508 167 V N 2.325 122.168 119.914 -0.119 0.000 2.521 167 V HA 0.450 4.571 4.120 0.001 0.000 0.286 167 V C 1.675 177.581 176.094 -0.313 0.000 1.034 167 V CA 1.457 63.603 62.300 -0.256 0.000 1.045 167 V CB 1.210 32.821 31.823 -0.352 0.000 0.974 167 V HN 0.761 nan 8.190 nan 0.000 0.480 168 T N 1.928 116.287 114.554 -0.325 0.000 2.975 168 T HA 0.338 4.688 4.350 0.001 0.000 0.257 168 T C -0.168 174.360 174.700 -0.287 0.000 1.003 168 T CA -0.071 61.890 62.100 -0.232 0.000 0.932 168 T CB 0.261 69.061 68.868 -0.112 0.000 1.087 168 T HN 0.304 nan 8.240 nan 0.000 0.512 169 L N 1.137 122.074 121.223 -0.477 0.000 2.438 169 L HA 0.752 5.093 4.340 0.001 0.000 0.270 169 L C -2.031 174.556 176.870 -0.473 0.000 0.972 169 L CA -1.295 53.352 54.840 -0.322 0.000 0.831 169 L CB 1.456 43.435 42.059 -0.133 0.000 1.273 169 L HN 0.098 nan 8.230 nan 0.000 0.405 170 F N 2.445 122.410 119.950 0.024 0.000 2.523 170 F HA 0.879 5.406 4.527 0.001 0.000 0.329 170 F C 0.948 176.775 175.800 0.044 0.000 1.061 170 F CA -0.460 57.553 58.000 0.022 0.000 0.967 170 F CB 2.248 41.252 39.000 0.007 0.000 1.218 170 F HN 0.586 nan 8.300 nan 0.000 0.480 171 G N 0.448 109.397 108.800 0.248 0.000 2.495 171 G HA2 0.586 4.547 3.960 0.001 0.000 0.318 171 G HA3 0.586 4.547 3.960 0.001 0.000 0.318 171 G C -2.112 172.888 174.900 0.166 0.000 1.257 171 G CA -0.825 44.380 45.100 0.173 0.000 0.962 171 G HN 0.586 nan 8.290 nan 0.000 0.483 172 V N 0.879 120.870 119.914 0.128 0.000 2.555 172 V HA 0.963 5.083 4.120 0.001 0.000 0.302 172 V C 0.401 176.542 176.094 0.078 0.000 1.038 172 V CA 0.442 62.799 62.300 0.095 0.000 0.887 172 V CB 1.711 33.577 31.823 0.071 0.000 0.991 172 V HN 1.252 nan 8.190 nan 0.000 0.434 173 G N 4.461 113.303 108.800 0.069 0.000 2.687 173 G HA2 0.804 4.764 3.960 0.001 0.000 0.291 173 G HA3 0.804 4.764 3.960 0.001 0.000 0.291 173 G C -1.630 173.302 174.900 0.053 0.000 1.420 173 G CA -0.425 44.711 45.100 0.059 0.000 0.796 173 G HN 0.855 nan 8.290 nan 0.000 0.485 174 E N -1.584 118.648 120.200 0.052 0.000 2.458 174 E HA 0.805 5.155 4.350 0.001 0.000 0.278 174 E C -1.742 174.896 176.600 0.063 0.000 1.004 174 E CA -1.096 55.339 56.400 0.059 0.000 0.823 174 E CB 2.204 31.942 29.700 0.062 0.000 1.396 174 E HN 0.869 nan 8.360 nan 0.000 0.463 175 L N -0.163 121.105 121.223 0.075 0.000 2.639 175 L HA 0.778 5.119 4.340 0.001 0.000 0.264 175 L C -1.297 175.636 176.870 0.105 0.000 0.948 175 L CA 0.563 55.448 54.840 0.075 0.000 0.912 175 L CB 1.961 44.054 42.059 0.056 0.000 1.294 175 L HN 0.944 nan 8.230 nan 0.000 0.412 176 G N 5.462 114.339 108.800 0.129 0.000 2.193 176 G HA2 0.389 4.350 3.960 0.001 0.000 0.305 176 G HA3 0.389 4.350 3.960 0.001 0.000 0.305 176 G C -1.076 173.936 174.900 0.186 0.000 1.427 176 G CA -0.869 44.353 45.100 0.203 0.000 1.137 176 G HN 0.254 nan 8.290 nan 0.000 0.576 177 M N 1.747 121.454 119.600 0.179 0.000 2.260 177 M HA 0.368 4.849 4.480 0.001 0.000 0.348 177 M C 1.390 177.843 176.300 0.254 0.000 1.342 177 M CA 1.104 56.530 55.300 0.209 0.000 1.040 177 M CB 0.127 32.855 32.600 0.213 0.000 1.810 177 M HN 1.935 nan 8.290 nan 0.000 0.453 178 A N 3.259 126.176 122.820 0.162 0.000 3.384 178 A HA -0.246 4.075 4.320 0.001 0.000 0.260 178 A C 1.183 178.645 177.584 -0.203 0.000 1.168 178 A CA 1.170 53.230 52.037 0.038 0.000 1.253 178 A CB -2.361 16.735 19.000 0.161 0.000 1.122 178 A HN 0.916 nan 8.150 nan 0.000 0.934 179 N N 0.997 119.527 118.700 -0.284 0.000 2.453 179 N HA -0.103 4.638 4.740 0.001 0.000 0.183 179 N C 1.246 176.656 175.510 -0.168 0.000 1.041 179 N CA 2.361 55.140 53.050 -0.451 0.000 0.900 179 N CB -1.569 36.753 38.487 -0.274 0.000 0.961 179 N HN 1.140 nan 8.380 nan 0.000 0.443 180 T N -4.780 109.745 114.554 -0.049 0.000 3.072 180 T HA -0.013 4.338 4.350 0.001 0.000 0.266 180 T C 1.583 176.321 174.700 0.063 0.000 1.127 180 T CA 1.248 63.389 62.100 0.068 0.000 1.107 180 T CB -0.740 68.173 68.868 0.075 0.000 0.910 180 T HN 0.126 nan 8.240 nan 0.000 0.513 181 T N 2.789 117.326 114.554 -0.028 0.000 2.698 181 T HA 0.047 4.397 4.350 0.001 0.000 0.260 181 T C -0.555 174.137 174.700 -0.015 0.000 1.044 181 T CA 1.104 63.191 62.100 -0.023 0.000 1.149 181 T CB -1.090 67.746 68.868 -0.053 0.000 0.864 181 T HN 0.379 nan 8.240 nan 0.000 0.419 182 P HA -0.014 nan 4.420 nan 0.000 0.216 182 P C 1.368 178.661 177.300 -0.011 0.000 1.150 182 P CA 1.220 64.300 63.100 -0.033 0.000 0.837 182 P CB -0.247 31.435 31.700 -0.031 0.000 0.786 183 A N 0.532 123.351 122.820 -0.002 0.000 1.883 183 A HA -0.119 4.201 4.320 0.001 0.000 0.217 183 A C 2.447 180.067 177.584 0.059 0.000 1.186 183 A CA 2.401 54.421 52.037 -0.029 0.000 0.624 183 A CB -1.585 17.390 19.000 -0.041 0.000 0.822 183 A HN 0.223 nan 8.150 nan 0.000 0.444 184 A N -0.303 122.658 122.820 0.235 0.000 1.930 184 A HA 0.197 4.517 4.320 0.001 0.000 0.217 184 A C 2.492 180.137 177.584 0.102 0.000 1.175 184 A CA 1.982 54.180 52.037 0.269 0.000 0.627 184 A CB -0.976 18.144 19.000 0.200 0.000 0.815 184 A HN 1.059 nan 8.150 nan 0.000 0.443 185 A N -0.331 122.511 122.820 0.036 0.000 1.883 185 A HA -0.170 4.150 4.320 0.001 0.000 0.217 185 A C 2.275 179.823 177.584 -0.060 0.000 1.186 185 A CA 1.892 53.919 52.037 -0.018 0.000 0.624 185 A CB -0.573 18.405 19.000 -0.036 0.000 0.822 185 A HN 0.530 nan 8.150 nan 0.000 0.444 186 M N -0.778 118.790 119.600 -0.053 0.000 2.080 186 M HA -0.152 4.328 4.480 0.001 0.000 0.260 186 M C 2.170 178.464 176.300 -0.010 0.000 1.068 186 M CA 1.565 56.811 55.300 -0.090 0.000 1.109 186 M CB -0.568 32.059 32.600 0.044 0.000 1.342 186 M HN 0.278 nan 8.290 nan 0.000 0.405 187 V N -0.394 119.553 119.914 0.055 0.000 2.343 187 V HA -0.272 3.848 4.120 0.001 0.000 0.247 187 V C 2.522 178.639 176.094 0.038 0.000 1.051 187 V CA 2.183 64.536 62.300 0.089 0.000 1.036 187 V CB -0.791 31.099 31.823 0.112 0.000 0.654 187 V HN 0.548 nan 8.190 nan 0.000 0.451 188 S N -0.328 115.379 115.700 0.012 0.000 2.359 188 S HA -0.189 4.281 4.470 0.001 0.000 0.224 188 S C 2.006 176.569 174.600 -0.062 0.000 1.035 188 S CA 2.097 60.284 58.200 -0.021 0.000 1.018 188 S CB -0.271 62.919 63.200 -0.017 0.000 0.876 188 S HN 0.317 nan 8.310 nan 0.000 0.448 189 V N 1.030 120.865 119.914 -0.132 0.000 2.295 189 V HA -0.116 4.004 4.120 0.001 0.000 0.246 189 V C 2.228 178.212 176.094 -0.183 0.000 1.049 189 V CA 2.086 64.255 62.300 -0.217 0.000 1.024 189 V CB -0.970 30.623 31.823 -0.383 0.000 0.648 189 V HN 0.498 nan 8.190 nan 0.000 0.447 190 F N 1.122 121.048 119.950 -0.039 0.000 2.186 190 F HA -0.129 4.399 4.527 0.001 0.000 0.299 190 F C 2.677 178.447 175.800 -0.049 0.000 1.090 190 F CA 1.751 59.731 58.000 -0.034 0.000 1.307 190 F CB -1.192 37.788 39.000 -0.034 0.000 1.019 190 F HN 0.336 nan 8.300 nan 0.000 0.489 191 T N -3.820 110.758 114.554 0.039 0.000 3.057 191 T HA 0.351 4.701 4.350 0.001 0.000 0.254 191 T C 1.773 176.428 174.700 -0.076 0.000 1.094 191 T CA 0.568 62.547 62.100 -0.201 0.000 1.088 191 T CB -0.068 68.437 68.868 -0.604 0.000 0.934 191 T HN 0.435 nan 8.240 nan 0.000 0.497 192 G N 1.058 109.842 108.800 -0.027 0.000 2.143 192 G HA2 -0.241 3.719 3.960 0.001 0.000 0.248 192 G HA3 -0.241 3.719 3.960 0.001 0.000 0.248 192 G C 0.105 174.997 174.900 -0.013 0.000 0.991 192 G CA 0.193 45.289 45.100 -0.006 0.000 0.689 192 G HN 0.734 nan 8.290 nan 0.000 0.522 193 S N -0.316 115.362 115.700 -0.036 0.000 2.610 193 S HA 0.486 4.956 4.470 0.001 0.000 0.273 193 S C 0.150 174.743 174.600 -0.011 0.000 1.274 193 S CA -0.194 57.994 58.200 -0.020 0.000 1.023 193 S CB 1.640 64.823 63.200 -0.029 0.000 0.962 193 S HN 0.504 nan 8.310 nan 0.000 0.523 194 D N 0.732 121.130 120.400 -0.003 0.000 2.372 194 D HA 0.422 5.062 4.640 0.001 0.000 0.243 194 D C 1.083 177.381 176.300 -0.003 0.000 1.121 194 D CA 0.064 54.061 54.000 -0.005 0.000 0.898 194 D CB 0.792 41.590 40.800 -0.003 0.000 1.202 194 D HN 0.441 nan 8.370 nan 0.000 0.428 195 A N 3.349 126.165 122.820 -0.006 0.000 1.927 195 A HA -0.232 4.089 4.320 0.001 0.000 0.220 195 A C 2.221 179.801 177.584 -0.006 0.000 1.185 195 A CA 2.723 54.758 52.037 -0.003 0.000 0.639 195 A CB -1.378 17.616 19.000 -0.010 0.000 0.820 195 A HN 0.687 nan 8.150 nan 0.000 0.451 196 K N -1.270 119.124 120.400 -0.010 0.000 2.147 196 K HA -0.036 4.285 4.320 0.001 0.000 0.205 196 K C 2.024 178.615 176.600 -0.014 0.000 1.049 196 K CA 2.239 58.517 56.287 -0.014 0.000 0.936 196 K CB -1.649 30.843 32.500 -0.013 0.000 0.722 196 K HN 0.886 nan 8.250 nan 0.000 0.446 197 E N -0.117 120.080 120.200 -0.006 0.000 2.347 197 E HA 0.139 4.489 4.350 0.001 0.000 0.196 197 E C 1.871 178.469 176.600 -0.003 0.000 1.008 197 E CA 1.375 57.774 56.400 -0.001 0.000 0.852 197 E CB -0.200 29.505 29.700 0.008 0.000 0.783 197 E HN 0.371 nan 8.360 nan 0.000 0.505 198 V N -0.272 119.642 119.914 0.000 0.000 3.604 198 V HA 0.160 4.281 4.120 0.001 0.000 0.277 198 V C 0.423 176.486 176.094 -0.052 0.000 1.399 198 V CA 0.037 62.344 62.300 0.012 0.000 1.034 198 V CB 1.556 33.435 31.823 0.094 0.000 0.824 198 V HN 0.354 nan 8.190 nan 0.000 0.439 199 V N 1.715 121.600 119.914 -0.050 0.000 2.455 199 V HA 0.647 4.767 4.120 0.001 0.000 0.273 199 V C 0.872 176.894 176.094 -0.120 0.000 1.045 199 V CA 0.503 62.761 62.300 -0.071 0.000 0.976 199 V CB 0.697 32.497 31.823 -0.039 0.000 0.993 199 V HN 0.373 nan 8.190 nan 0.000 0.475 200 G N 3.312 112.005 108.800 -0.178 0.000 2.887 200 G HA2 0.524 4.485 3.960 0.001 0.000 0.277 200 G HA3 0.524 4.485 3.960 0.001 0.000 0.277 200 G C 0.590 175.425 174.900 -0.109 0.000 1.346 200 G CA -0.462 44.537 45.100 -0.168 0.000 1.058 200 G HN 0.841 nan 8.290 nan 0.000 0.535 201 I N -1.591 118.926 120.570 -0.089 0.000 3.291 201 I HA 0.329 4.499 4.170 0.001 0.000 0.279 201 I C 1.475 177.564 176.117 -0.047 0.000 1.294 201 I CA 0.801 62.066 61.300 -0.059 0.000 1.428 201 I CB -0.505 37.469 38.000 -0.042 0.000 1.070 201 I HN 0.942 nan 8.210 nan 0.000 0.478 202 G N 1.706 110.473 108.800 -0.056 0.000 2.634 202 G HA2 -0.371 3.590 3.960 0.001 0.000 0.309 202 G HA3 -0.371 3.590 3.960 0.001 0.000 0.309 202 G C 0.434 175.331 174.900 -0.005 0.000 1.265 202 G CA 0.525 45.611 45.100 -0.024 0.000 0.998 202 G HN 1.209 nan 8.290 nan 0.000 0.551 203 A N 0.534 123.360 122.820 0.010 0.000 3.004 203 A HA 0.541 4.861 4.320 0.001 0.000 0.286 203 A C 0.992 178.584 177.584 0.013 0.000 1.632 203 A CA 0.891 52.941 52.037 0.021 0.000 1.339 203 A CB -0.878 18.145 19.000 0.039 0.000 1.136 203 A HN 1.551 nan 8.150 nan 0.000 0.577 204 N N -0.606 118.097 118.700 0.004 0.000 2.740 204 N HA -0.156 4.585 4.740 0.001 0.000 0.248 204 N C -0.369 175.135 175.510 -0.009 0.000 1.062 204 N CA 0.748 53.798 53.050 -0.000 0.000 0.704 204 N CB -1.391 37.101 38.487 0.008 0.000 0.968 204 N HN 0.647 nan 8.380 nan 0.000 0.547 205 L N 1.179 122.390 121.223 -0.020 0.000 2.455 205 L HA 0.312 4.652 4.340 0.001 0.000 0.272 205 L C -1.665 175.186 176.870 -0.031 0.000 1.174 205 L CA -0.829 53.992 54.840 -0.033 0.000 0.869 205 L CB 0.244 42.275 42.059 -0.046 0.000 1.130 205 L HN -0.035 nan 8.230 nan 0.000 0.474 206 P HA 0.130 nan 4.420 nan 0.000 0.267 206 P C -2.148 175.133 177.300 -0.031 0.000 1.205 206 P CA -0.686 62.398 63.100 -0.028 0.000 0.765 206 P CB -0.046 31.638 31.700 -0.028 0.000 0.828 207 P HA -0.269 nan 4.420 nan 0.000 0.217 207 P C 1.711 178.994 177.300 -0.028 0.000 1.151 207 P CA 2.267 65.351 63.100 -0.027 0.000 0.849 207 P CB -0.357 31.331 31.700 -0.021 0.000 0.787 208 S N -1.670 114.013 115.700 -0.027 0.000 2.474 208 S HA -0.102 4.368 4.470 0.001 0.000 0.235 208 S C 1.887 176.466 174.600 -0.035 0.000 0.997 208 S CA 1.122 59.305 58.200 -0.028 0.000 0.949 208 S CB -0.626 62.559 63.200 -0.025 0.000 0.766 208 S HN 0.386 nan 8.310 nan 0.000 0.517 209 R N 0.175 120.650 120.500 -0.041 0.000 2.317 209 R HA 0.292 4.632 4.340 0.001 0.000 0.208 209 R C 1.409 177.678 176.300 -0.052 0.000 0.914 209 R CA -0.005 56.063 56.100 -0.052 0.000 1.060 209 R CB -0.129 30.133 30.300 -0.063 0.000 1.015 209 R HN 0.429 nan 8.270 nan 0.000 0.498 210 I N 1.381 121.924 120.570 -0.045 0.000 2.127 210 I HA -0.296 3.875 4.170 0.001 0.000 0.241 210 I C 1.562 177.654 176.117 -0.042 0.000 1.075 210 I CA 1.612 62.885 61.300 -0.044 0.000 1.334 210 I CB -0.969 37.008 38.000 -0.040 0.000 1.040 210 I HN 0.076 nan 8.210 nan 0.000 0.405 211 D N 0.845 121.223 120.400 -0.036 0.000 2.133 211 D HA -0.251 4.389 4.640 0.001 0.000 0.192 211 D C 1.915 178.193 176.300 -0.036 0.000 1.001 211 D CA 1.755 55.735 54.000 -0.033 0.000 0.844 211 D CB -0.568 40.215 40.800 -0.028 0.000 0.944 211 D HN 0.373 nan 8.370 nan 0.000 0.447 212 N N 0.783 119.457 118.700 -0.043 0.000 2.069 212 N HA -0.187 4.554 4.740 0.001 0.000 0.191 212 N C 1.549 177.029 175.510 -0.050 0.000 1.031 212 N CA 1.519 54.540 53.050 -0.048 0.000 0.852 212 N CB -0.031 38.421 38.487 -0.058 0.000 1.018 212 N HN 0.061 nan 8.380 nan 0.000 0.423 213 K N -0.295 120.072 120.400 -0.054 0.000 2.063 213 K HA -0.092 4.229 4.320 0.001 0.000 0.208 213 K C 1.677 178.253 176.600 -0.040 0.000 1.048 213 K CA 1.298 57.553 56.287 -0.053 0.000 0.928 213 K CB -0.101 32.365 32.500 -0.057 0.000 0.713 213 K HN 0.065 nan 8.250 nan 0.000 0.442 214 V N 1.302 121.195 119.914 -0.036 0.000 2.427 214 V HA -0.239 3.881 4.120 0.001 0.000 0.248 214 V C 2.430 178.508 176.094 -0.026 0.000 1.051 214 V CA 2.445 64.728 62.300 -0.028 0.000 1.048 214 V CB -0.953 30.854 31.823 -0.026 0.000 0.666 214 V HN 0.648 nan 8.190 nan 0.000 0.456 215 D N -0.395 119.988 120.400 -0.029 0.000 2.097 215 D HA -0.164 4.477 4.640 0.001 0.000 0.195 215 D C 2.159 178.442 176.300 -0.027 0.000 0.989 215 D CA 1.748 55.732 54.000 -0.027 0.000 0.827 215 D CB -0.504 40.280 40.800 -0.027 0.000 0.966 215 D HN 0.255 nan 8.370 nan 0.000 0.456 216 V N 0.560 120.455 119.914 -0.032 0.000 2.332 216 V HA -0.216 3.905 4.120 0.001 0.000 0.248 216 V C 2.956 179.034 176.094 -0.027 0.000 1.055 216 V CA 1.623 63.904 62.300 -0.031 0.000 1.038 216 V CB -0.304 31.496 31.823 -0.039 0.000 0.651 216 V HN 0.508 nan 8.190 nan 0.000 0.450 217 V N -0.321 119.577 119.914 -0.026 0.000 2.295 217 V HA -0.291 3.830 4.120 0.001 0.000 0.246 217 V C 2.595 178.675 176.094 -0.025 0.000 1.049 217 V CA 2.264 64.550 62.300 -0.022 0.000 1.024 217 V CB -0.754 31.060 31.823 -0.015 0.000 0.648 217 V HN 0.455 nan 8.190 nan 0.000 0.447 218 R N -0.535 119.951 120.500 -0.023 0.000 2.091 218 R HA -0.186 4.154 4.340 0.001 0.000 0.238 218 R C 2.552 178.837 176.300 -0.024 0.000 1.136 218 R CA 1.819 57.905 56.100 -0.024 0.000 0.959 218 R CB -0.347 29.940 30.300 -0.021 0.000 0.856 218 R HN 0.426 nan 8.270 nan 0.000 0.437 219 R N -0.073 120.413 120.500 -0.023 0.000 2.081 219 R HA -0.100 4.240 4.340 0.001 0.000 0.235 219 R C 2.318 178.604 176.300 -0.023 0.000 1.131 219 R CA 1.484 57.571 56.100 -0.022 0.000 0.960 219 R CB -0.341 29.947 30.300 -0.020 0.000 0.856 219 R HN 0.235 nan 8.270 nan 0.000 0.436 220 A N 0.907 123.711 122.820 -0.026 0.000 1.908 220 A HA -0.177 4.143 4.320 0.001 0.000 0.218 220 A C 2.104 179.666 177.584 -0.035 0.000 1.181 220 A CA 1.426 53.446 52.037 -0.028 0.000 0.627 220 A CB -0.542 18.441 19.000 -0.029 0.000 0.818 220 A HN 0.234 nan 8.150 nan 0.000 0.445 221 I N -0.539 120.007 120.570 -0.039 0.000 2.202 221 I HA -0.220 3.951 4.170 0.001 0.000 0.242 221 I C 3.001 179.095 176.117 -0.039 0.000 1.091 221 I CA 1.004 62.276 61.300 -0.047 0.000 1.368 221 I CB -0.525 37.445 38.000 -0.050 0.000 1.058 221 I HN 0.344 nan 8.210 nan 0.000 0.410 222 A N 1.159 123.961 122.820 -0.030 0.000 1.877 222 A HA -0.190 4.131 4.320 0.001 0.000 0.216 222 A C 2.299 179.869 177.584 -0.023 0.000 1.186 222 A CA 1.645 53.667 52.037 -0.025 0.000 0.620 222 A CB -0.869 18.119 19.000 -0.020 0.000 0.822 222 A HN 0.347 nan 8.150 nan 0.000 0.443 223 I N 0.182 120.738 120.570 -0.022 0.000 2.226 223 I HA -0.250 3.920 4.170 0.001 0.000 0.245 223 I C 2.100 178.205 176.117 -0.021 0.000 1.100 223 I CA 1.338 62.627 61.300 -0.019 0.000 1.374 223 I CB -0.202 37.788 38.000 -0.016 0.000 1.057 223 I HN 0.364 nan 8.210 nan 0.000 0.413 224 N N -0.075 118.609 118.700 -0.027 0.000 2.395 224 N HA -0.070 4.671 4.740 0.001 0.000 0.175 224 N C 0.008 175.499 175.510 -0.032 0.000 1.029 224 N CA 0.378 53.410 53.050 -0.029 0.000 0.897 224 N CB 0.143 38.610 38.487 -0.034 0.000 0.991 224 N HN 0.214 nan 8.380 nan 0.000 0.441 225 Q N 0.109 119.887 119.800 -0.037 0.000 2.452 225 Q HA -0.111 4.230 4.340 0.001 0.000 0.318 225 Q C -2.416 173.557 176.000 -0.045 0.000 1.386 225 Q CA 0.446 56.226 55.803 -0.037 0.000 0.872 225 Q CB -1.765 26.958 28.738 -0.026 0.000 1.151 225 Q HN 0.414 nan 8.270 nan 0.000 0.417 226 P HA 0.056 nan 4.420 nan 0.000 0.271 226 P C 0.129 177.381 177.300 -0.080 0.000 1.216 226 P CA -0.111 62.941 63.100 -0.079 0.000 0.776 226 P CB 0.586 32.211 31.700 -0.126 0.000 0.881 227 N N 3.740 122.405 118.700 -0.058 0.000 2.408 227 N HA 0.143 4.884 4.740 0.001 0.000 0.257 227 N C -1.732 173.752 175.510 -0.043 0.000 1.064 227 N CA -2.444 50.584 53.050 -0.037 0.000 0.952 227 N CB 0.398 38.880 38.487 -0.008 0.000 1.093 227 N HN 0.132 nan 8.380 nan 0.000 0.490 228 P HA -0.069 nan 4.420 nan 0.000 0.222 228 P C 0.785 178.159 177.300 0.123 0.000 1.147 228 P CA 1.154 64.242 63.100 -0.021 0.000 0.790 228 P CB 0.154 31.850 31.700 -0.006 0.000 0.780 229 R N -0.213 120.336 120.500 0.082 0.000 2.334 229 R HA 0.089 4.429 4.340 0.001 0.000 0.220 229 R C 0.507 176.864 176.300 0.095 0.000 0.917 229 R CA 0.608 56.765 56.100 0.094 0.000 1.073 229 R CB -1.107 29.228 30.300 0.058 0.000 1.056 229 R HN 0.089 nan 8.270 nan 0.000 0.506 230 D N -1.059 119.402 120.400 0.102 0.000 2.378 230 D HA 0.274 4.915 4.640 0.001 0.000 0.265 230 D C 1.296 177.679 176.300 0.138 0.000 1.229 230 D CA -0.002 54.053 54.000 0.092 0.000 0.914 230 D CB 0.804 41.634 40.800 0.050 0.000 1.140 230 D HN 0.065 nan 8.370 nan 0.000 0.516 231 G N 2.664 111.586 108.800 0.202 0.000 2.503 231 G HA2 -0.254 3.707 3.960 0.001 0.000 0.221 231 G HA3 -0.254 3.707 3.960 0.001 0.000 0.221 231 G C 1.572 176.584 174.900 0.187 0.000 1.131 231 G CA 0.601 45.874 45.100 0.288 0.000 0.756 231 G HN 0.596 nan 8.290 nan 0.000 0.572 232 I N 0.522 121.156 120.570 0.105 0.000 2.394 232 I HA -0.099 4.072 4.170 0.001 0.000 0.251 232 I C 2.381 178.532 176.117 0.057 0.000 1.136 232 I CA 1.355 62.699 61.300 0.073 0.000 1.425 232 I CB -0.213 37.817 38.000 0.050 0.000 1.079 232 I HN 0.162 nan 8.210 nan 0.000 0.425 233 D N 0.800 121.229 120.400 0.049 0.000 2.097 233 D HA -0.153 4.488 4.640 0.001 0.000 0.195 233 D C 2.163 178.460 176.300 -0.004 0.000 0.989 233 D CA 1.302 55.314 54.000 0.019 0.000 0.827 233 D CB 0.151 40.957 40.800 0.010 0.000 0.966 233 D HN 0.048 nan 8.370 nan 0.000 0.456 234 V N 0.471 120.377 119.914 -0.014 0.000 2.261 234 V HA -0.220 3.900 4.120 0.001 0.000 0.246 234 V C 2.705 178.779 176.094 -0.033 0.000 1.047 234 V CA 1.383 63.626 62.300 -0.096 0.000 1.015 234 V CB -0.644 31.002 31.823 -0.296 0.000 0.642 234 V HN 0.302 nan 8.190 nan 0.000 0.446 235 L N 0.932 122.186 121.223 0.051 0.000 2.042 235 L HA -0.211 4.129 4.340 0.001 0.000 0.210 235 L C 2.787 179.672 176.870 0.025 0.000 1.076 235 L CA 2.101 56.975 54.840 0.058 0.000 0.749 235 L CB -0.673 41.439 42.059 0.088 0.000 0.893 235 L HN 0.588 nan 8.230 nan 0.000 0.432 236 S N -0.822 114.894 115.700 0.026 0.000 2.402 236 S HA -0.181 4.289 4.470 0.001 0.000 0.229 236 S C 1.941 176.537 174.600 -0.007 0.000 1.021 236 S CA 0.909 59.121 58.200 0.020 0.000 0.974 236 S CB -0.141 63.078 63.200 0.032 0.000 0.800 236 S HN 0.369 nan 8.310 nan 0.000 0.484 237 K N 0.559 120.948 120.400 -0.018 0.000 2.029 237 K HA 0.116 4.437 4.320 0.001 0.000 0.205 237 K C 1.792 178.368 176.600 -0.040 0.000 1.042 237 K CA 1.437 57.705 56.287 -0.030 0.000 0.949 237 K CB -0.062 32.415 32.500 -0.038 0.000 0.740 237 K HN 0.457 nan 8.250 nan 0.000 0.442 238 V N -2.608 117.277 119.914 -0.049 0.000 3.276 238 V HA 0.370 4.491 4.120 0.001 0.000 0.319 238 V C 0.554 176.628 176.094 -0.032 0.000 1.427 238 V CA -0.224 62.047 62.300 -0.048 0.000 1.102 238 V CB 0.254 32.037 31.823 -0.066 0.000 1.020 238 V HN 0.206 nan 8.190 nan 0.000 0.456 239 G N 0.365 109.152 108.800 -0.021 0.000 2.829 239 G HA2 0.740 4.700 3.960 0.001 0.000 0.173 239 G HA3 0.740 4.700 3.960 0.001 0.000 0.173 239 G C 0.088 174.992 174.900 0.007 0.000 1.476 239 G CA -0.245 44.859 45.100 0.007 0.000 1.072 239 G HN 1.134 nan 8.290 nan 0.000 0.577 240 G N -2.687 106.119 108.800 0.011 0.000 2.623 240 G HA2 0.443 4.404 3.960 0.001 0.000 0.290 240 G HA3 0.443 4.404 3.960 0.001 0.000 0.290 240 G C 0.090 174.946 174.900 -0.073 0.000 1.437 240 G CA -0.634 44.412 45.100 -0.090 0.000 0.798 240 G HN 0.299 nan 8.290 nan 0.000 0.488 241 F N 0.346 120.257 119.950 -0.065 0.000 2.134 241 F HA -0.089 4.438 4.527 0.001 0.000 0.299 241 F C 2.721 178.505 175.800 -0.027 0.000 1.097 241 F CA 1.426 59.392 58.000 -0.058 0.000 1.264 241 F CB 0.124 39.066 39.000 -0.096 0.000 1.001 241 F HN 0.527 nan 8.300 nan 0.000 0.479 242 D N 0.694 121.186 120.400 0.153 0.000 2.097 242 D HA -0.179 4.462 4.640 0.001 0.000 0.195 242 D C 1.978 178.338 176.300 0.100 0.000 0.989 242 D CA 1.071 55.144 54.000 0.122 0.000 0.827 242 D CB -0.969 39.919 40.800 0.146 0.000 0.966 242 D HN 0.089 nan 8.370 nan 0.000 0.456 243 L N 0.644 121.932 121.223 0.108 0.000 2.012 243 L HA -0.106 4.235 4.340 0.001 0.000 0.210 243 L C 2.749 179.657 176.870 0.063 0.000 1.073 243 L CA 0.787 55.669 54.840 0.071 0.000 0.748 243 L CB -1.039 41.062 42.059 0.069 0.000 0.891 243 L HN 0.022 nan 8.230 nan 0.000 0.431 244 V N -0.099 119.865 119.914 0.084 0.000 2.255 244 V HA -0.263 3.857 4.120 0.001 0.000 0.247 244 V C 2.608 178.733 176.094 0.052 0.000 1.051 244 V CA 1.930 64.277 62.300 0.078 0.000 1.018 244 V CB -1.436 30.457 31.823 0.117 0.000 0.641 244 V HN 0.577 nan 8.190 nan 0.000 0.445 245 G N -0.845 107.988 108.800 0.055 0.000 2.469 245 G HA2 -0.306 3.655 3.960 0.001 0.000 0.219 245 G HA3 -0.306 3.655 3.960 0.001 0.000 0.219 245 G C 1.615 176.521 174.900 0.010 0.000 1.150 245 G CA 1.328 46.442 45.100 0.023 0.000 0.763 245 G HN 0.448 nan 8.290 nan 0.000 0.561 246 M N 0.285 119.897 119.600 0.019 0.000 2.132 246 M HA -0.058 4.422 4.480 0.001 0.000 0.263 246 M C 2.813 179.110 176.300 -0.005 0.000 1.065 246 M CA 1.717 57.022 55.300 0.009 0.000 1.122 246 M CB -0.601 32.007 32.600 0.013 0.000 1.365 246 M HN 0.137 nan 8.290 nan 0.000 0.411 247 T N 0.306 114.860 114.554 -0.001 0.000 2.759 247 T HA -0.122 4.229 4.350 0.001 0.000 0.269 247 T C 1.797 176.482 174.700 -0.025 0.000 1.042 247 T CA 1.613 63.707 62.100 -0.011 0.000 1.140 247 T CB -0.786 68.085 68.868 0.004 0.000 0.864 247 T HN 0.655 nan 8.240 nan 0.000 0.455 248 G N 0.776 109.563 108.800 -0.021 0.000 2.422 248 G HA2 -0.131 3.830 3.960 0.001 0.000 0.218 248 G HA3 -0.131 3.830 3.960 0.001 0.000 0.218 248 G C 1.670 176.527 174.900 -0.072 0.000 1.140 248 G CA 0.636 45.714 45.100 -0.038 0.000 0.775 248 G HN 0.443 nan 8.290 nan 0.000 0.545 249 V N 1.042 120.912 119.914 -0.074 0.000 2.358 249 V HA -0.194 3.926 4.120 0.001 0.000 0.246 249 V C 2.883 178.875 176.094 -0.170 0.000 1.047 249 V CA 2.009 64.226 62.300 -0.137 0.000 1.035 249 V CB -0.406 31.360 31.823 -0.095 0.000 0.658 249 V HN 0.377 nan 8.190 nan 0.000 0.452 250 M N -0.650 118.894 119.600 -0.094 0.000 2.080 250 M HA -0.191 4.289 4.480 0.001 0.000 0.260 250 M C 2.174 178.416 176.300 -0.096 0.000 1.068 250 M CA 2.009 57.267 55.300 -0.070 0.000 1.109 250 M CB -0.524 32.058 32.600 -0.029 0.000 1.342 250 M HN 0.255 nan 8.290 nan 0.000 0.405 251 L N -0.714 120.455 121.223 -0.091 0.000 2.093 251 L HA -0.091 4.250 4.340 0.001 0.000 0.208 251 L C 2.699 179.484 176.870 -0.142 0.000 1.085 251 L CA 1.204 55.986 54.840 -0.096 0.000 0.755 251 L CB -1.237 40.783 42.059 -0.066 0.000 0.904 251 L HN 0.418 nan 8.230 nan 0.000 0.435 252 G N -0.323 108.377 108.800 -0.166 0.000 2.404 252 G HA2 -0.207 3.754 3.960 0.001 0.000 0.215 252 G HA3 -0.207 3.754 3.960 0.001 0.000 0.215 252 G C 1.799 176.536 174.900 -0.271 0.000 1.174 252 G CA 0.762 45.739 45.100 -0.204 0.000 0.780 252 G HN 0.438 nan 8.290 nan 0.000 0.537 253 A N 1.265 123.880 122.820 -0.342 0.000 1.877 253 A HA 0.231 4.551 4.320 0.001 0.000 0.216 253 A C 2.830 180.226 177.584 -0.312 0.000 1.186 253 A CA 2.384 54.231 52.037 -0.316 0.000 0.620 253 A CB -0.875 17.975 19.000 -0.250 0.000 0.822 253 A HN 0.795 nan 8.150 nan 0.000 0.443 254 A N -0.166 122.423 122.820 -0.385 0.000 1.877 254 A HA -0.173 4.147 4.320 0.001 0.000 0.216 254 A C 2.184 179.398 177.584 -0.616 0.000 1.186 254 A CA 2.249 53.830 52.037 -0.760 0.000 0.620 254 A CB -0.469 18.297 19.000 -0.390 0.000 0.822 254 A HN 0.471 nan 8.150 nan 0.000 0.443 255 R N -0.225 120.082 120.500 -0.321 0.000 2.096 255 R HA -0.111 4.229 4.340 0.001 0.000 0.235 255 R C 1.876 178.063 176.300 -0.188 0.000 1.127 255 R CA 2.044 58.019 56.100 -0.209 0.000 0.968 255 R CB -1.650 28.567 30.300 -0.138 0.000 0.861 255 R HN 0.469 nan 8.270 nan 0.000 0.440 256 C N 0.001 119.186 119.300 -0.193 0.000 2.522 256 C HA 0.292 4.753 4.460 0.001 0.000 0.271 256 C C 1.306 176.232 174.990 -0.108 0.000 1.425 256 C CA 0.885 59.835 59.018 -0.113 0.000 1.751 256 C CB -1.577 26.119 27.740 -0.073 0.000 1.775 256 C HN 0.784 nan 8.230 nan 0.000 0.557 257 G N 0.823 109.464 108.800 -0.266 0.000 2.221 257 G HA2 -0.234 3.726 3.960 0.001 0.000 0.265 257 G HA3 -0.234 3.726 3.960 0.001 0.000 0.265 257 G C -0.195 174.725 174.900 0.034 0.000 1.041 257 G CA 0.460 45.437 45.100 -0.205 0.000 0.807 257 G HN 0.544 nan 8.290 nan 0.000 0.502 258 L N 0.272 121.484 121.223 -0.017 0.000 2.319 258 L HA 0.668 5.009 4.340 0.001 0.000 0.267 258 L C -1.931 175.117 176.870 0.297 0.000 1.011 258 L CA -2.742 52.216 54.840 0.195 0.000 0.818 258 L CB 2.264 44.486 42.059 0.272 0.000 1.316 258 L HN -0.094 nan 8.230 nan 0.000 0.432 259 P HA 0.243 nan 4.420 nan 0.000 0.282 259 P C -1.296 176.177 177.300 0.287 0.000 1.249 259 P CA -0.334 62.927 63.100 0.269 0.000 0.806 259 P CB 1.570 33.371 31.700 0.169 0.000 0.984 260 V N 3.446 123.505 119.914 0.242 0.000 2.588 260 V HA 0.358 4.478 4.120 0.001 0.000 0.304 260 V C 0.268 176.466 176.094 0.173 0.000 1.042 260 V CA -0.785 61.648 62.300 0.222 0.000 0.877 260 V CB 1.732 33.649 31.823 0.157 0.000 0.996 260 V HN 0.383 nan 8.190 nan 0.000 0.425 261 L N 4.795 126.120 121.223 0.172 0.000 2.276 261 L HA 0.422 4.763 4.340 0.001 0.000 0.286 261 L C -0.247 176.713 176.870 0.149 0.000 1.061 261 L CA -0.445 54.490 54.840 0.159 0.000 0.807 261 L CB 1.333 43.485 42.059 0.155 0.000 1.177 261 L HN 0.451 nan 8.230 nan 0.000 0.429 262 L N 3.019 124.330 121.223 0.146 0.000 2.475 262 L HA 0.172 4.512 4.340 0.001 0.000 0.250 262 L C 0.495 177.464 176.870 0.166 0.000 1.224 262 L CA 0.735 55.660 54.840 0.142 0.000 0.821 262 L CB 0.472 42.627 42.059 0.161 0.000 1.141 262 L HN 0.609 nan 8.230 nan 0.000 0.494 263 D N -1.200 119.275 120.400 0.125 0.000 3.387 263 D HA 0.394 5.035 4.640 0.001 0.000 0.216 263 D C 0.237 176.571 176.300 0.056 0.000 1.147 263 D CA 0.483 54.576 54.000 0.156 0.000 1.258 263 D CB 0.310 41.172 40.800 0.104 0.000 0.945 263 D HN 0.496 nan 8.370 nan 0.000 0.225 264 G N -1.080 107.636 108.800 -0.139 0.000 3.039 264 G HA2 0.207 4.168 3.960 0.001 0.000 0.159 264 G HA3 0.207 4.168 3.960 0.001 0.000 0.159 264 G C 0.545 174.716 174.900 -1.214 0.000 1.284 264 G CA -0.260 44.506 45.100 -0.556 0.000 0.996 264 G HN 0.367 nan 8.290 nan 0.000 0.592 265 F N 0.040 119.426 119.950 -0.941 0.000 2.063 265 F HA -0.190 4.337 4.527 0.001 0.000 0.298 265 F C 2.553 178.114 175.800 -0.398 0.000 1.109 265 F CA 1.448 59.053 58.000 -0.658 0.000 1.212 265 F CB 0.114 38.987 39.000 -0.213 0.000 0.973 265 F HN 0.008 nan 8.300 nan 0.000 0.480 266 L N 0.202 121.268 121.223 -0.262 0.000 2.042 266 L HA -0.233 4.107 4.340 0.001 0.000 0.210 266 L C 2.811 179.526 176.870 -0.258 0.000 1.076 266 L CA 2.161 56.859 54.840 -0.236 0.000 0.749 266 L CB -2.316 39.699 42.059 -0.074 0.000 0.893 266 L HN 0.399 nan 8.230 nan 0.000 0.432 267 S N -0.873 114.671 115.700 -0.260 0.000 2.382 267 S HA -0.209 4.261 4.470 0.001 0.000 0.228 267 S C 2.124 176.670 174.600 -0.089 0.000 1.027 267 S CA 0.836 58.947 58.200 -0.148 0.000 0.991 267 S CB -0.823 62.325 63.200 -0.086 0.000 0.823 267 S HN 0.520 nan 8.310 nan 0.000 0.469 268 Y N 2.804 122.993 120.300 -0.185 0.000 2.181 268 Y HA -0.141 4.409 4.550 0.001 0.000 0.288 268 Y C 3.319 179.072 175.900 -0.245 0.000 1.146 268 Y CA 0.713 58.684 58.100 -0.215 0.000 1.164 268 Y CB -0.633 37.687 38.460 -0.235 0.000 0.982 268 Y HN 0.531 nan 8.280 nan 0.000 0.515 269 S N 0.680 116.253 115.700 -0.211 0.000 2.368 269 S HA -0.231 4.240 4.470 0.001 0.000 0.225 269 S C 2.174 176.736 174.600 -0.063 0.000 1.030 269 S CA 0.835 58.937 58.200 -0.163 0.000 0.999 269 S CB -0.788 62.265 63.200 -0.246 0.000 0.844 269 S HN 0.400 nan 8.310 nan 0.000 0.459 270 A N 1.995 124.775 122.820 -0.067 0.000 1.930 270 A HA 0.366 4.686 4.320 0.001 0.000 0.217 270 A C 2.510 180.057 177.584 -0.062 0.000 1.175 270 A CA 1.599 53.616 52.037 -0.034 0.000 0.627 270 A CB -1.375 17.611 19.000 -0.023 0.000 0.815 270 A HN 0.864 nan 8.150 nan 0.000 0.443 271 A N -0.223 122.561 122.820 -0.059 0.000 1.930 271 A HA -0.002 4.318 4.320 0.001 0.000 0.217 271 A C 2.139 179.628 177.584 -0.158 0.000 1.175 271 A CA 1.363 53.359 52.037 -0.069 0.000 0.627 271 A CB -0.556 18.433 19.000 -0.017 0.000 0.815 271 A HN 0.462 nan 8.150 nan 0.000 0.443 272 L N -0.735 120.352 121.223 -0.226 0.000 2.042 272 L HA -0.233 4.108 4.340 0.001 0.000 0.210 272 L C 3.120 179.526 176.870 -0.773 0.000 1.076 272 L CA 1.185 55.749 54.840 -0.460 0.000 0.749 272 L CB -0.516 41.267 42.059 -0.459 0.000 0.893 272 L HN 0.448 nan 8.230 nan 0.000 0.432 273 A N -0.162 122.282 122.820 -0.626 0.000 1.877 273 A HA -0.182 4.139 4.320 0.001 0.000 0.216 273 A C 2.527 179.984 177.584 -0.212 0.000 1.186 273 A CA 1.746 53.540 52.037 -0.405 0.000 0.620 273 A CB -0.779 18.217 19.000 -0.006 0.000 0.822 273 A HN 0.411 nan 8.150 nan 0.000 0.443 274 A N -0.903 121.827 122.820 -0.150 0.000 1.883 274 A HA -0.209 4.112 4.320 0.001 0.000 0.217 274 A C 2.290 179.818 177.584 -0.092 0.000 1.186 274 A CA 1.806 53.791 52.037 -0.087 0.000 0.624 274 A CB -1.325 17.640 19.000 -0.059 0.000 0.822 274 A HN 0.624 nan 8.150 nan 0.000 0.444 275 C N -1.288 117.934 119.300 -0.131 0.000 2.432 275 C HA -0.037 4.423 4.460 0.001 0.000 0.280 275 C C 2.774 177.698 174.990 -0.110 0.000 1.353 275 C CA 1.219 60.173 59.018 -0.106 0.000 1.766 275 C CB -0.913 26.759 27.740 -0.113 0.000 1.924 275 C HN 0.698 nan 8.230 nan 0.000 0.509 276 Q N 1.212 120.906 119.800 -0.176 0.000 2.079 276 Q HA 0.007 4.347 4.340 0.001 0.000 0.200 276 Q C 1.917 177.898 176.000 -0.032 0.000 0.974 276 Q CA 1.673 57.409 55.803 -0.112 0.000 0.840 276 Q CB -0.448 28.198 28.738 -0.154 0.000 0.898 276 Q HN 0.664 nan 8.270 nan 0.000 0.430 277 I N -0.326 120.224 120.570 -0.033 0.000 2.252 277 I HA -0.086 4.085 4.170 0.001 0.000 0.245 277 I C 0.440 176.553 176.117 -0.007 0.000 1.102 277 I CA 0.938 62.235 61.300 -0.003 0.000 1.385 277 I CB -0.002 37.998 38.000 -0.001 0.000 1.064 277 I HN 0.111 nan 8.210 nan 0.000 0.414 278 A N 0.017 122.827 122.820 -0.017 0.000 2.599 278 A HA 0.477 4.798 4.320 0.001 0.000 0.281 278 A C -2.198 175.383 177.584 -0.005 0.000 1.137 278 A CA -0.911 51.122 52.037 -0.006 0.000 0.767 278 A CB 0.472 19.470 19.000 -0.004 0.000 1.266 278 A HN -0.121 nan 8.150 nan 0.000 0.420 279 P HA -0.088 nan 4.420 nan 0.000 0.222 279 P C 1.630 178.941 177.300 0.018 0.000 1.147 279 P CA 1.659 64.756 63.100 -0.004 0.000 0.790 279 P CB 0.263 31.959 31.700 -0.006 0.000 0.780 280 A N -0.426 122.416 122.820 0.036 0.000 2.076 280 A HA -0.139 4.181 4.320 0.001 0.000 0.220 280 A C 2.224 179.899 177.584 0.152 0.000 1.160 280 A CA 1.377 53.461 52.037 0.079 0.000 0.653 280 A CB -1.636 17.410 19.000 0.076 0.000 0.801 280 A HN 0.076 nan 8.150 nan 0.000 0.455 281 V N -0.238 119.741 119.914 0.109 0.000 2.515 281 V HA -0.216 3.904 4.120 0.001 0.000 0.250 281 V C 2.575 178.781 176.094 0.186 0.000 1.058 281 V CA 2.021 64.417 62.300 0.159 0.000 1.064 281 V CB -0.778 31.077 31.823 0.054 0.000 0.675 281 V HN 0.624 nan 8.190 nan 0.000 0.461 282 R N 1.577 122.122 120.500 0.075 0.000 2.133 282 R HA -0.180 4.161 4.340 0.001 0.000 0.245 282 R C -0.290 176.002 176.300 -0.014 0.000 1.137 282 R CA 2.600 58.711 56.100 0.018 0.000 0.947 282 R CB -2.016 28.273 30.300 -0.017 0.000 0.865 282 R HN 0.438 nan 8.270 nan 0.000 0.437 283 P HA -0.089 nan 4.420 nan 0.000 0.228 283 P C 0.417 177.508 177.300 -0.349 0.000 1.151 283 P CA 1.195 64.151 63.100 -0.240 0.000 0.770 283 P CB -0.147 31.335 31.700 -0.363 0.000 0.786 284 Y N -0.907 119.399 120.300 0.010 0.000 2.510 284 Y HA 0.155 4.706 4.550 0.001 0.000 0.273 284 Y C 1.485 177.408 175.900 0.038 0.000 1.119 284 Y CA -0.184 57.931 58.100 0.026 0.000 1.286 284 Y CB -0.355 38.119 38.460 0.024 0.000 1.061 284 Y HN -0.168 nan 8.280 nan 0.000 0.542 285 L N 1.505 122.804 121.223 0.128 0.000 2.395 285 L HA 0.320 4.660 4.340 0.001 0.000 0.269 285 L C -0.563 176.352 176.870 0.076 0.000 1.133 285 L CA -0.124 54.775 54.840 0.098 0.000 0.812 285 L CB 0.837 42.930 42.059 0.057 0.000 1.125 285 L HN -0.015 nan 8.230 nan 0.000 0.452 286 I N 3.459 124.089 120.570 0.100 0.000 2.512 286 I HA 0.323 4.493 4.170 0.001 0.000 0.287 286 I C -2.304 173.882 176.117 0.115 0.000 1.069 286 I CA -1.998 59.374 61.300 0.120 0.000 1.056 286 I CB 2.363 40.470 38.000 0.178 0.000 1.229 286 I HN 0.362 nan 8.210 nan 0.000 0.429 287 P HA 0.172 nan 4.420 nan 0.000 0.272 287 P C -0.033 177.347 177.300 0.133 0.000 1.230 287 P CA -0.165 62.938 63.100 0.006 0.000 0.788 287 P CB 1.317 32.907 31.700 -0.183 0.000 0.949 288 S N 0.009 115.826 115.700 0.196 0.000 3.226 288 S HA 0.150 4.621 4.470 0.001 0.000 0.195 288 S C 0.696 175.507 174.600 0.353 0.000 0.793 288 S CA -0.043 58.349 58.200 0.319 0.000 0.816 288 S CB -0.607 62.789 63.200 0.326 0.000 0.847 288 S HN 0.754 nan 8.310 nan 0.000 0.630 289 H N -0.217 118.959 119.070 0.178 0.000 2.864 289 H HA 0.622 5.179 4.556 0.001 0.000 0.354 289 H C -1.920 173.518 175.328 0.185 0.000 1.208 289 H CA -1.387 54.774 56.048 0.187 0.000 1.191 289 H CB 0.788 30.655 29.762 0.176 0.000 1.889 289 H HN 0.351 nan 8.280 nan 0.000 0.574 290 F N 1.998 121.851 119.950 -0.163 0.000 2.334 290 F HA 0.243 4.771 4.527 0.001 0.000 0.365 290 F C 0.733 176.428 175.800 -0.176 0.000 1.124 290 F CA -0.337 57.514 58.000 -0.250 0.000 1.166 290 F CB 0.515 39.216 39.000 -0.498 0.000 1.355 290 F HN 0.595 nan 8.300 nan 0.000 0.532 291 S N 3.782 119.483 115.700 0.002 0.000 2.558 291 S HA 0.269 4.739 4.470 0.001 0.000 0.288 291 S C 1.237 175.988 174.600 0.251 0.000 1.318 291 S CA 0.122 58.382 58.200 0.100 0.000 1.056 291 S CB 0.734 63.955 63.200 0.035 0.000 0.853 291 S HN 0.815 nan 8.310 nan 0.000 0.505 292 A N 3.240 126.166 122.820 0.177 0.000 2.238 292 A HA 0.198 4.519 4.320 0.001 0.000 0.208 292 A C 0.673 178.284 177.584 0.045 0.000 1.177 292 A CA 0.138 52.243 52.037 0.112 0.000 0.804 292 A CB -0.411 18.639 19.000 0.084 0.000 0.823 292 A HN 0.876 nan 8.150 nan 0.000 0.482 293 E N 0.479 120.685 120.200 0.010 0.000 2.360 293 E HA 0.173 4.523 4.350 0.001 0.000 0.269 293 E C 1.202 177.700 176.600 -0.171 0.000 1.022 293 E CA 0.033 56.339 56.400 -0.156 0.000 0.887 293 E CB 0.765 30.262 29.700 -0.339 0.000 0.990 293 E HN 0.323 nan 8.360 nan 0.000 0.426 294 K N 3.101 123.380 120.400 -0.201 0.000 2.059 294 K HA -0.186 4.135 4.320 0.001 0.000 0.212 294 K C 1.457 177.984 176.600 -0.123 0.000 1.050 294 K CA 1.944 58.152 56.287 -0.132 0.000 0.927 294 K CB -0.470 31.958 32.500 -0.121 0.000 0.714 294 K HN 0.629 nan 8.250 nan 0.000 0.447 295 G N -0.568 108.047 108.800 -0.308 0.000 2.848 295 G HA2 0.001 3.961 3.960 0.001 0.000 0.208 295 G HA3 0.001 3.961 3.960 0.001 0.000 0.208 295 G C 1.335 176.366 174.900 0.218 0.000 1.152 295 G CA 0.496 45.549 45.100 -0.078 0.000 0.789 295 G HN 0.452 nan 8.290 nan 0.000 0.531 296 A N 1.224 124.146 122.820 0.170 0.000 1.865 296 A HA -0.014 4.307 4.320 0.001 0.000 0.217 296 A C 2.738 180.353 177.584 0.053 0.000 1.191 296 A CA 2.817 55.041 52.037 0.312 0.000 0.623 296 A CB -0.906 18.278 19.000 0.306 0.000 0.826 296 A HN 0.540 nan 8.150 nan 0.000 0.444 297 R N -0.148 120.454 120.500 0.170 0.000 2.103 297 R HA -0.096 4.245 4.340 0.001 0.000 0.242 297 R C 2.110 178.456 176.300 0.076 0.000 1.142 297 R CA 1.910 58.115 56.100 0.175 0.000 0.960 297 R CB -1.524 28.947 30.300 0.286 0.000 0.858 297 R HN 0.672 nan 8.270 nan 0.000 0.439 298 I N 0.426 121.058 120.570 0.104 0.000 2.142 298 I HA -0.232 3.938 4.170 0.001 0.000 0.240 298 I C 3.135 179.304 176.117 0.087 0.000 1.078 298 I CA 1.371 62.733 61.300 0.103 0.000 1.343 298 I CB -0.473 37.565 38.000 0.063 0.000 1.046 298 I HN 0.496 nan 8.210 nan 0.000 0.405 299 A N 0.995 123.859 122.820 0.074 0.000 1.883 299 A HA -0.204 4.117 4.320 0.001 0.000 0.217 299 A C 2.293 179.807 177.584 -0.118 0.000 1.186 299 A CA 1.619 53.667 52.037 0.018 0.000 0.624 299 A CB -0.999 18.084 19.000 0.138 0.000 0.822 299 A HN 0.396 nan 8.150 nan 0.000 0.444 300 L N -0.884 120.155 121.223 -0.306 0.000 2.083 300 L HA -0.206 4.135 4.340 0.001 0.000 0.209 300 L C 3.090 179.844 176.870 -0.194 0.000 1.083 300 L CA 1.036 55.615 54.840 -0.434 0.000 0.752 300 L CB -0.538 41.109 42.059 -0.687 0.000 0.899 300 L HN 0.455 nan 8.230 nan 0.000 0.433 301 A N -0.901 121.887 122.820 -0.053 0.000 1.902 301 A HA -0.224 4.097 4.320 0.001 0.000 0.217 301 A C 2.103 179.656 177.584 -0.052 0.000 1.181 301 A CA 1.382 53.414 52.037 -0.009 0.000 0.623 301 A CB -0.843 18.204 19.000 0.080 0.000 0.818 301 A HN 0.470 nan 8.150 nan 0.000 0.443 302 H N -0.810 118.214 119.070 -0.075 0.000 2.457 302 H HA 0.028 4.585 4.556 0.001 0.000 0.294 302 H C 1.474 176.747 175.328 -0.091 0.000 1.064 302 H CA 1.325 57.336 56.048 -0.062 0.000 1.330 302 H CB 0.020 29.765 29.762 -0.027 0.000 1.395 302 H HN 0.394 nan 8.280 nan 0.000 0.541 303 L N 0.023 121.220 121.223 -0.043 0.000 2.592 303 L HA 0.035 4.375 4.340 0.001 0.000 0.227 303 L C 0.725 177.529 176.870 -0.109 0.000 1.127 303 L CA -0.081 54.702 54.840 -0.096 0.000 0.884 303 L CB 0.331 42.303 42.059 -0.144 0.000 1.065 303 L HN -0.013 nan 8.230 nan 0.000 0.457 304 S N 0.821 116.453 115.700 -0.113 0.000 3.706 304 S HA -0.167 4.303 4.470 0.001 0.000 0.363 304 S C 0.069 174.599 174.600 -0.116 0.000 0.999 304 S CA 0.791 58.928 58.200 -0.106 0.000 1.143 304 S CB -0.937 62.210 63.200 -0.088 0.000 0.902 304 S HN 0.360 nan 8.310 nan 0.000 0.476 305 M N 0.776 120.281 119.600 -0.158 0.000 2.465 305 M HA 0.553 5.033 4.480 0.001 0.000 0.316 305 M C -0.041 176.139 176.300 -0.200 0.000 1.121 305 M CA -0.185 55.004 55.300 -0.185 0.000 0.934 305 M CB 2.204 34.661 32.600 -0.239 0.000 1.692 305 M HN 0.272 nan 8.290 nan 0.000 0.444 306 E N 2.990 123.081 120.200 -0.182 0.000 2.207 306 E HA 0.586 4.937 4.350 0.001 0.000 0.250 306 E C -2.975 173.492 176.600 -0.222 0.000 0.890 306 E CA -1.942 54.383 56.400 -0.124 0.000 0.749 306 E CB 0.613 30.288 29.700 -0.040 0.000 1.193 306 E HN 0.330 nan 8.360 nan 0.000 0.423 307 P HA 0.137 nan 4.420 nan 0.000 0.270 307 P C -0.039 177.237 177.300 -0.038 0.000 1.223 307 P CA -0.080 62.923 63.100 -0.162 0.000 0.785 307 P CB 0.515 32.198 31.700 -0.028 0.000 0.923 308 Y N -0.082 120.345 120.300 0.211 0.000 2.365 308 Y HA 0.099 4.649 4.550 0.001 0.000 0.293 308 Y C 0.971 177.039 175.900 0.280 0.000 1.119 308 Y CA 0.657 58.880 58.100 0.205 0.000 1.203 308 Y CB -0.194 38.351 38.460 0.143 0.000 1.026 308 Y HN 0.135 nan 8.280 nan 0.000 0.549 309 L N 0.606 122.121 121.223 0.486 0.000 2.295 309 L HA 0.286 4.627 4.340 0.001 0.000 0.285 309 L C -1.153 176.040 176.870 0.538 0.000 1.035 309 L CA -0.946 54.162 54.840 0.447 0.000 0.806 309 L CB 0.649 42.923 42.059 0.359 0.000 1.214 309 L HN 0.107 nan 8.230 nan 0.000 0.426 310 H N 5.436 124.624 119.070 0.195 0.000 2.632 310 H HA 0.391 4.947 4.556 0.001 0.000 0.258 310 H C 0.320 175.729 175.328 0.135 0.000 1.278 310 H CA -0.329 55.816 56.048 0.161 0.000 1.352 310 H CB 0.829 30.630 29.762 0.064 0.000 1.418 310 H HN 0.394 nan 8.280 nan 0.000 0.513 311 M N 0.714 120.462 119.600 0.247 0.000 2.306 311 M HA 0.309 4.789 4.480 0.001 0.000 0.292 311 M C 1.091 177.474 176.300 0.139 0.000 1.018 311 M CA 0.130 55.530 55.300 0.166 0.000 1.007 311 M CB -0.095 32.579 32.600 0.122 0.000 1.510 311 M HN 0.621 nan 8.290 nan 0.000 0.537 312 A N 1.236 124.150 122.820 0.156 0.000 2.832 312 A HA -0.221 4.099 4.320 0.001 0.000 0.280 312 A C 0.337 178.004 177.584 0.137 0.000 1.464 312 A CA 0.779 52.889 52.037 0.123 0.000 0.804 312 A CB -2.262 16.782 19.000 0.074 0.000 1.020 312 A HN 0.558 nan 8.150 nan 0.000 0.563 313 M N -0.765 118.956 119.600 0.203 0.000 2.242 313 M HA 0.452 4.933 4.480 0.001 0.000 0.344 313 M C 1.305 177.729 176.300 0.206 0.000 1.140 313 M CA 0.749 56.140 55.300 0.151 0.000 1.160 313 M CB 0.660 33.257 32.600 -0.004 0.000 1.491 313 M HN 0.516 nan 8.290 nan 0.000 0.459 314 R N 1.861 122.437 120.500 0.126 0.000 2.470 314 R HA 0.170 4.511 4.340 0.001 0.000 0.354 314 R C -0.424 175.922 176.300 0.076 0.000 1.058 314 R CA -0.265 55.904 56.100 0.114 0.000 1.183 314 R CB -0.393 29.953 30.300 0.076 0.000 1.398 314 R HN 0.635 nan 8.270 nan 0.000 0.679 315 L N 0.438 121.702 121.223 0.068 0.000 2.253 315 L HA 0.454 4.795 4.340 0.001 0.000 0.205 315 L C 0.962 177.863 176.870 0.052 0.000 1.078 315 L CA 2.164 57.032 54.840 0.047 0.000 0.805 315 L CB 0.083 42.158 42.059 0.028 0.000 0.963 315 L HN 0.621 nan 8.230 nan 0.000 0.459 316 G N -0.241 108.597 108.800 0.063 0.000 2.542 316 G HA2 -0.284 3.677 3.960 0.001 0.000 0.235 316 G HA3 -0.284 3.677 3.960 0.001 0.000 0.235 316 G C 0.290 175.219 174.900 0.049 0.000 1.286 316 G CA 0.103 45.239 45.100 0.060 0.000 0.904 316 G HN 0.506 nan 8.290 nan 0.000 0.577 317 E N -1.766 118.464 120.200 0.049 0.000 3.975 317 E HA -0.225 4.125 4.350 0.001 0.000 0.342 317 E C 1.599 178.231 176.600 0.054 0.000 0.677 317 E CA 1.911 58.340 56.400 0.049 0.000 1.238 317 E CB -1.637 28.088 29.700 0.042 0.000 1.665 317 E HN 2.793 nan 8.360 nan 0.000 0.429 318 G N -0.050 108.785 108.800 0.058 0.000 2.131 318 G HA2 -0.356 3.604 3.960 0.001 0.000 0.223 318 G HA3 -0.356 3.604 3.960 0.001 0.000 0.223 318 G C 0.860 175.792 174.900 0.054 0.000 0.990 318 G CA 1.127 46.267 45.100 0.068 0.000 0.671 318 G HN 0.784 nan 8.290 nan 0.000 0.521 319 S N -0.485 115.232 115.700 0.028 0.000 2.368 319 S HA 0.070 4.540 4.470 0.001 0.000 0.225 319 S C 2.506 177.075 174.600 -0.052 0.000 1.030 319 S CA 1.803 59.998 58.200 -0.008 0.000 0.999 319 S CB -0.724 62.462 63.200 -0.022 0.000 0.844 319 S HN 1.543 nan 8.310 nan 0.000 0.459 320 G N 1.624 110.358 108.800 -0.111 0.000 2.402 320 G HA2 0.102 4.062 3.960 0.001 0.000 0.216 320 G HA3 0.102 4.062 3.960 0.001 0.000 0.216 320 G C 1.698 176.633 174.900 0.058 0.000 1.162 320 G CA 0.858 45.834 45.100 -0.206 0.000 0.777 320 G HN 0.774 nan 8.290 nan 0.000 0.539 321 A N 1.416 124.303 122.820 0.112 0.000 1.873 321 A HA 0.108 4.428 4.320 0.001 0.000 0.218 321 A C 2.844 180.484 177.584 0.094 0.000 1.193 321 A CA 2.712 54.825 52.037 0.127 0.000 0.629 321 A CB -0.994 18.078 19.000 0.121 0.000 0.826 321 A HN 0.886 nan 8.150 nan 0.000 0.447 322 A N -0.979 121.880 122.820 0.066 0.000 1.933 322 A HA -0.026 4.294 4.320 0.001 0.000 0.218 322 A C 2.109 179.719 177.584 0.043 0.000 1.175 322 A CA 1.712 53.780 52.037 0.051 0.000 0.628 322 A CB -0.591 18.433 19.000 0.040 0.000 0.814 322 A HN 0.675 nan 8.150 nan 0.000 0.444 323 L N -0.496 120.747 121.223 0.034 0.000 2.131 323 L HA -0.053 4.288 4.340 0.001 0.000 0.210 323 L C 2.476 179.382 176.870 0.060 0.000 1.092 323 L CA 1.958 56.817 54.840 0.032 0.000 0.759 323 L CB -0.455 41.605 42.059 0.002 0.000 0.903 323 L HN 0.337 nan 8.230 nan 0.000 0.435 324 A N -1.665 121.209 122.820 0.089 0.000 2.132 324 A HA -0.023 4.298 4.320 0.001 0.000 0.213 324 A C 2.162 179.786 177.584 0.066 0.000 1.154 324 A CA 0.761 52.863 52.037 0.108 0.000 0.753 324 A CB -0.426 18.688 19.000 0.190 0.000 0.826 324 A HN 0.450 nan 8.150 nan 0.000 0.469 325 M N -0.044 119.589 119.600 0.056 0.000 2.144 325 M HA -0.140 4.340 4.480 0.001 0.000 0.260 325 M C -0.752 175.557 176.300 0.015 0.000 1.067 325 M CA 1.887 57.208 55.300 0.035 0.000 1.095 325 M CB -1.217 31.401 32.600 0.029 0.000 1.365 325 M HN 0.157 nan 8.290 nan 0.000 0.406 326 P HA -0.088 nan 4.420 nan 0.000 0.220 326 P C 1.315 178.609 177.300 -0.010 0.000 1.148 326 P CA 1.256 64.359 63.100 0.005 0.000 0.803 326 P CB -0.185 31.521 31.700 0.010 0.000 0.782 327 I N -1.395 119.161 120.570 -0.024 0.000 2.252 327 I HA -0.189 3.981 4.170 0.001 0.000 0.245 327 I C 2.204 178.270 176.117 -0.084 0.000 1.102 327 I CA 1.184 62.437 61.300 -0.078 0.000 1.385 327 I CB -0.727 37.184 38.000 -0.148 0.000 1.064 327 I HN -0.194 nan 8.210 nan 0.000 0.414 328 V N 0.810 120.694 119.914 -0.050 0.000 2.332 328 V HA -0.286 3.835 4.120 0.001 0.000 0.248 328 V C 2.337 178.425 176.094 -0.011 0.000 1.055 328 V CA 1.952 64.234 62.300 -0.029 0.000 1.038 328 V CB -0.694 31.131 31.823 0.004 0.000 0.651 328 V HN 0.456 nan 8.190 nan 0.000 0.450 329 E N 0.210 120.408 120.200 -0.003 0.000 2.150 329 E HA -0.163 4.187 4.350 0.001 0.000 0.193 329 E C 2.316 178.930 176.600 0.024 0.000 0.985 329 E CA 1.167 57.574 56.400 0.012 0.000 0.814 329 E CB -0.292 29.413 29.700 0.008 0.000 0.752 329 E HN 0.622 nan 8.360 nan 0.000 0.466 330 A N 1.679 124.503 122.820 0.007 0.000 1.902 330 A HA -0.087 4.234 4.320 0.001 0.000 0.217 330 A C 2.426 180.029 177.584 0.031 0.000 1.181 330 A CA 1.556 53.601 52.037 0.014 0.000 0.623 330 A CB -0.547 18.448 19.000 -0.009 0.000 0.818 330 A HN 0.284 nan 8.150 nan 0.000 0.443 331 A N -0.998 121.829 122.820 0.012 0.000 1.972 331 A HA -0.161 4.159 4.320 0.001 0.000 0.219 331 A C 2.268 179.911 177.584 0.098 0.000 1.169 331 A CA 1.710 53.767 52.037 0.034 0.000 0.635 331 A CB -1.169 17.827 19.000 -0.007 0.000 0.810 331 A HN 0.614 nan 8.150 nan 0.000 0.446 332 C N -1.203 118.160 119.300 0.104 0.000 2.476 332 C HA 0.142 4.603 4.460 0.001 0.000 0.278 332 C C 3.308 178.488 174.990 0.316 0.000 1.274 332 C CA 0.586 59.728 59.018 0.208 0.000 1.713 332 C CB -1.296 26.543 27.740 0.165 0.000 2.039 332 C HN 0.714 nan 8.230 nan 0.000 0.484 333 A N 0.597 123.531 122.820 0.191 0.000 1.902 333 A HA -0.247 4.073 4.320 0.001 0.000 0.217 333 A C 2.225 179.907 177.584 0.162 0.000 1.181 333 A CA 2.083 54.220 52.037 0.167 0.000 0.623 333 A CB -0.779 18.275 19.000 0.090 0.000 0.818 333 A HN 0.657 nan 8.150 nan 0.000 0.443 334 M N -1.648 118.030 119.600 0.131 0.000 2.065 334 M HA -0.183 4.297 4.480 0.001 0.000 0.259 334 M C 2.116 178.484 176.300 0.113 0.000 1.069 334 M CA 2.510 57.868 55.300 0.096 0.000 1.110 334 M CB -0.379 32.268 32.600 0.078 0.000 1.328 334 M HN 0.423 nan 8.290 nan 0.000 0.405 335 F N 0.537 120.492 119.950 0.008 0.000 2.126 335 F HA -0.290 4.237 4.527 0.000 0.000 0.299 335 F C 2.283 178.055 175.800 -0.046 0.000 1.096 335 F CA 2.074 60.045 58.000 -0.048 0.000 1.255 335 F CB -0.347 38.546 39.000 -0.178 0.000 0.997 335 F HN 0.329 nan 8.300 nan 0.000 0.479 336 H N -1.177 118.052 119.070 0.265 0.000 2.520 336 H HA 0.150 4.706 4.556 0.001 0.000 0.279 336 H C 1.211 176.582 175.328 0.072 0.000 0.990 336 H CA 1.298 57.444 56.048 0.162 0.000 1.288 336 H CB -0.227 29.647 29.762 0.187 0.000 1.446 336 H HN 0.444 nan 8.280 nan 0.000 0.538 337 N N -0.171 118.632 118.700 0.172 0.000 2.282 337 N HA 0.099 4.840 4.740 0.001 0.000 0.185 337 N C 0.242 175.776 175.510 0.039 0.000 1.099 337 N CA -0.184 52.924 53.050 0.096 0.000 0.878 337 N CB 0.826 39.364 38.487 0.086 0.000 0.993 337 N HN 0.027 nan 8.380 nan 0.000 0.481 338 M N 1.204 120.809 119.600 0.009 0.000 2.240 338 M HA 0.153 4.633 4.480 0.001 0.000 0.333 338 M C 1.093 177.362 176.300 -0.051 0.000 1.110 338 M CA -0.263 55.019 55.300 -0.030 0.000 1.173 338 M CB 0.688 33.251 32.600 -0.061 0.000 1.458 338 M HN 0.093 nan 8.290 nan 0.000 0.458 339 G N 1.581 110.353 108.800 -0.047 0.000 2.653 339 G HA2 0.258 4.219 3.960 0.001 0.000 0.265 339 G HA3 0.258 4.219 3.960 0.001 0.000 0.265 339 G C -0.814 174.034 174.900 -0.087 0.000 1.237 339 G CA -0.533 44.536 45.100 -0.050 0.000 0.946 339 G HN 0.744 nan 8.290 nan 0.000 0.522 340 E N -0.476 119.679 120.200 -0.075 0.000 2.183 340 E HA 0.276 4.626 4.350 0.001 0.000 0.271 340 E C 1.084 177.644 176.600 -0.067 0.000 0.919 340 E CA -0.646 55.698 56.400 -0.093 0.000 0.781 340 E CB 2.452 32.102 29.700 -0.085 0.000 1.140 340 E HN 0.298 nan 8.360 nan 0.000 0.402 341 L N 1.732 122.911 121.223 -0.074 0.000 1.990 341 L HA -0.295 4.046 4.340 0.001 0.000 0.213 341 L C 2.351 179.197 176.870 -0.040 0.000 1.072 341 L CA 1.861 56.669 54.840 -0.053 0.000 0.755 341 L CB -0.434 41.592 42.059 -0.054 0.000 0.889 341 L HN 0.711 nan 8.230 nan 0.000 0.432 342 A N -0.238 122.558 122.820 -0.041 0.000 1.940 342 A HA -0.228 4.093 4.320 0.001 0.000 0.219 342 A C 2.450 180.020 177.584 -0.024 0.000 1.176 342 A CA 1.841 53.861 52.037 -0.029 0.000 0.631 342 A CB -0.760 18.224 19.000 -0.027 0.000 0.814 342 A HN 0.464 nan 8.150 nan 0.000 0.446 343 A N -1.125 121.679 122.820 -0.026 0.000 2.070 343 A HA 0.013 4.334 4.320 0.001 0.000 0.220 343 A C 2.192 179.765 177.584 -0.018 0.000 1.159 343 A CA 1.842 53.867 52.037 -0.020 0.000 0.656 343 A CB -0.431 18.557 19.000 -0.020 0.000 0.800 343 A HN 0.423 nan 8.150 nan 0.000 0.453 344 S N -1.194 114.494 115.700 -0.021 0.000 2.535 344 S HA 0.105 4.576 4.470 0.001 0.000 0.214 344 S C 0.460 175.051 174.600 -0.016 0.000 0.980 344 S CA 0.284 58.474 58.200 -0.018 0.000 0.907 344 S CB -0.227 62.961 63.200 -0.020 0.000 0.790 344 S HN 0.780 nan 8.310 nan 0.000 0.510 345 N N 0.028 118.718 118.700 -0.017 0.000 2.901 345 N HA -0.135 4.606 4.740 0.001 0.000 0.248 345 N C -0.800 174.701 175.510 -0.015 0.000 1.044 345 N CA 0.343 53.384 53.050 -0.014 0.000 0.847 345 N CB -1.317 37.163 38.487 -0.011 0.000 1.127 345 N HN 0.346 nan 8.380 nan 0.000 0.562 346 I N 1.248 121.807 120.570 -0.018 0.000 2.395 346 I HA 0.258 4.428 4.170 0.001 0.000 0.289 346 I C 0.282 176.387 176.117 -0.020 0.000 1.023 346 I CA -0.560 60.728 61.300 -0.019 0.000 1.350 346 I CB 1.068 39.056 38.000 -0.021 0.000 1.409 346 I HN -0.213 nan 8.210 nan 0.000 0.507 347 V N 7.726 127.630 119.914 -0.017 0.000 2.407 347 V HA 0.460 4.580 4.120 0.001 0.000 0.291 347 V C -0.207 175.878 176.094 -0.015 0.000 1.018 347 V CA -0.542 61.748 62.300 -0.016 0.000 0.842 347 V CB 1.352 33.167 31.823 -0.013 0.000 0.996 347 V HN 0.461 nan 8.190 nan 0.000 0.426 348 L N 5.832 127.045 121.223 -0.017 0.000 2.362 348 L HA 0.618 4.959 4.340 0.001 0.000 0.275 348 L C -1.572 175.290 176.870 -0.014 0.000 0.998 348 L CA -1.618 53.212 54.840 -0.016 0.000 0.820 348 L CB 1.732 43.780 42.059 -0.018 0.000 1.270 348 L HN 0.514 nan 8.230 nan 0.000 0.415 349 P HA 0.000 nan 4.420 nan 0.000 0.216 349 P CA 0.000 63.094 63.100 -0.009 0.000 0.800 349 P CB 0.000 31.695 31.700 -0.008 0.000 0.726