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 1jhv_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 -0.010 0.000 0.813 4 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 5 H N -0.278 118.789 119.070 -0.005 0.000 2.462 5 H HA 0.510 5.067 4.556 0.001 0.000 0.292 5 H C 1.884 177.209 175.328 -0.006 0.000 1.049 5 H CA 2.238 58.284 56.048 -0.003 0.000 1.334 5 H CB -0.460 29.302 29.762 -0.000 0.000 1.404 5 H HN 0.597 nan 8.280 nan 0.000 0.544 6 A N 0.779 123.594 122.820 -0.007 0.000 1.858 6 A HA 0.067 4.388 4.320 0.001 0.000 0.216 6 A C 2.590 180.166 177.584 -0.014 0.000 1.190 6 A CA 1.815 53.847 52.037 -0.009 0.000 0.617 6 A CB -0.857 18.137 19.000 -0.010 0.000 0.827 6 A HN 0.744 nan 8.150 nan 0.000 0.443 7 L N 0.115 121.327 121.223 -0.018 0.000 1.997 7 L HA -0.207 4.134 4.340 0.001 0.000 0.216 7 L C 2.247 179.101 176.870 -0.026 0.000 1.074 7 L CA 2.280 57.104 54.840 -0.026 0.000 0.763 7 L CB -0.691 41.350 42.059 -0.030 0.000 0.890 7 L HN 0.400 nan 8.230 nan 0.000 0.434 8 L N -0.576 120.635 121.223 -0.019 0.000 2.131 8 L HA -0.170 4.170 4.340 0.001 0.000 0.210 8 L C 2.862 179.728 176.870 -0.008 0.000 1.092 8 L CA 1.608 56.440 54.840 -0.014 0.000 0.759 8 L CB -0.789 41.265 42.059 -0.008 0.000 0.903 8 L HN 0.416 nan 8.230 nan 0.000 0.435 9 R N 0.570 121.066 120.500 -0.006 0.000 2.075 9 R HA -0.160 4.180 4.340 0.001 0.000 0.232 9 R C 1.046 177.346 176.300 -0.001 0.000 1.126 9 R CA 1.800 57.899 56.100 -0.002 0.000 0.963 9 R CB -0.124 30.174 30.300 -0.002 0.000 0.858 9 R HN 0.291 nan 8.270 nan 0.000 0.435 10 D N 0.598 120.993 120.400 -0.009 0.000 2.336 10 D HA 0.079 4.719 4.640 0.001 0.000 0.229 10 D C 0.186 176.477 176.300 -0.014 0.000 1.061 10 D CA 0.286 54.280 54.000 -0.010 0.000 0.875 10 D CB -0.022 40.768 40.800 -0.016 0.000 0.904 10 D HN 0.277 nan 8.370 nan 0.000 0.525 11 I N 2.932 123.494 120.570 -0.013 0.000 2.598 11 I HA 0.037 4.208 4.170 0.001 0.000 0.284 11 I C -1.806 174.333 176.117 0.037 0.000 1.140 11 I CA -1.381 59.910 61.300 -0.016 0.000 1.420 11 I CB 0.411 38.408 38.000 -0.005 0.000 1.387 11 I HN -0.216 nan 8.210 nan 0.000 0.553 12 P HA 0.259 nan 4.420 nan 0.000 0.277 12 P C -0.702 176.711 177.300 0.188 0.000 1.240 12 P CA -0.487 62.677 63.100 0.106 0.000 0.798 12 P CB 0.929 32.693 31.700 0.107 0.000 0.979 13 A N 3.845 126.733 122.820 0.113 0.000 2.287 13 A HA 0.584 4.904 4.320 0.001 0.000 0.273 13 A C -2.118 175.506 177.584 0.067 0.000 1.091 13 A CA -1.277 50.809 52.037 0.081 0.000 0.817 13 A CB -1.214 17.808 19.000 0.037 0.000 1.069 13 A HN 0.424 nan 8.150 nan 0.000 0.492 14 P HA 0.158 nan 4.420 nan 0.000 0.275 14 P C -0.949 176.342 177.300 -0.016 0.000 1.228 14 P CA -0.210 62.858 63.100 -0.053 0.000 0.786 14 P CB 0.455 32.070 31.700 -0.142 0.000 0.927 15 D N 1.631 122.026 120.400 -0.007 0.000 2.402 15 D HA 0.206 4.846 4.640 0.001 0.000 0.235 15 D C 1.173 177.468 176.300 -0.008 0.000 1.226 15 D CA -0.217 53.783 54.000 0.000 0.000 0.918 15 D CB 0.376 41.181 40.800 0.009 0.000 1.043 15 D HN 0.269 nan 8.370 nan 0.000 0.506 16 A N 4.280 127.096 122.820 -0.007 0.000 1.972 16 A HA -0.174 4.146 4.320 0.001 0.000 0.219 16 A C 1.927 179.512 177.584 0.002 0.000 1.169 16 A CA 0.973 53.007 52.037 -0.006 0.000 0.635 16 A CB -0.266 18.732 19.000 -0.004 0.000 0.810 16 A HN 0.608 nan 8.150 nan 0.000 0.446 17 E N 0.402 120.605 120.200 0.005 0.000 2.072 17 E HA -0.124 4.227 4.350 0.001 0.000 0.191 17 E C 2.214 178.822 176.600 0.014 0.000 0.985 17 E CA 1.221 57.628 56.400 0.011 0.000 0.801 17 E CB -0.309 29.398 29.700 0.012 0.000 0.750 17 E HN 0.470 nan 8.360 nan 0.000 0.452 18 A N 1.016 123.841 122.820 0.008 0.000 1.902 18 A HA -0.160 4.161 4.320 0.001 0.000 0.217 18 A C 2.357 179.946 177.584 0.007 0.000 1.181 18 A CA 1.791 53.832 52.037 0.006 0.000 0.623 18 A CB -0.536 18.459 19.000 -0.008 0.000 0.818 18 A HN 0.287 nan 8.150 nan 0.000 0.443 19 M N -0.512 119.087 119.600 -0.000 0.000 2.117 19 M HA -0.135 4.346 4.480 0.001 0.000 0.262 19 M C 2.532 178.849 176.300 0.029 0.000 1.065 19 M CA 1.427 56.729 55.300 0.003 0.000 1.114 19 M CB -0.450 32.144 32.600 -0.010 0.000 1.361 19 M HN 0.468 nan 8.290 nan 0.000 0.408 20 A N 0.523 123.360 122.820 0.027 0.000 1.902 20 A HA -0.154 4.166 4.320 0.001 0.000 0.217 20 A C 2.193 179.812 177.584 0.058 0.000 1.181 20 A CA 1.560 53.619 52.037 0.036 0.000 0.623 20 A CB -0.622 18.394 19.000 0.026 0.000 0.818 20 A HN 0.416 nan 8.150 nan 0.000 0.443 21 R N -1.393 119.145 120.500 0.063 0.000 2.096 21 R HA -0.089 4.252 4.340 0.001 0.000 0.235 21 R C 2.330 178.726 176.300 0.161 0.000 1.127 21 R CA 1.671 57.825 56.100 0.090 0.000 0.968 21 R CB -0.637 29.707 30.300 0.073 0.000 0.861 21 R HN 0.519 nan 8.270 nan 0.000 0.440 22 T N 0.538 115.193 114.554 0.168 0.000 2.708 22 T HA -0.197 4.154 4.350 0.001 0.000 0.266 22 T C 1.710 176.591 174.700 0.302 0.000 1.037 22 T CA 1.560 63.848 62.100 0.313 0.000 1.146 22 T CB -0.083 68.856 68.868 0.118 0.000 0.865 22 T HN 0.168 nan 8.240 nan 0.000 0.435 23 Q N 1.102 120.997 119.800 0.159 0.000 2.061 23 Q HA -0.139 4.202 4.340 0.001 0.000 0.204 23 Q C 2.495 178.550 176.000 0.092 0.000 0.984 23 Q CA 2.833 58.703 55.803 0.111 0.000 0.846 23 Q CB -0.880 27.896 28.738 0.064 0.000 0.902 23 Q HN 0.642 nan 8.270 nan 0.000 0.421 24 Q N 0.033 119.885 119.800 0.088 0.000 2.135 24 Q HA -0.232 4.108 4.340 0.001 0.000 0.204 24 Q C 2.063 178.091 176.000 0.046 0.000 0.981 24 Q CA 1.915 57.752 55.803 0.057 0.000 0.856 24 Q CB -1.373 27.399 28.738 0.057 0.000 0.902 24 Q HN 0.813 nan 8.270 nan 0.000 0.425 25 H N -0.464 118.596 119.070 -0.017 0.000 2.353 25 H HA -0.001 4.556 4.556 0.001 0.000 0.300 25 H C 2.163 177.390 175.328 -0.168 0.000 1.090 25 H CA 1.568 57.538 56.048 -0.130 0.000 1.327 25 H CB 0.036 29.656 29.762 -0.236 0.000 1.383 25 H HN 0.521 nan 8.280 nan 0.000 0.508 26 I N 1.014 121.526 120.570 -0.096 0.000 2.226 26 I HA -0.261 3.910 4.170 0.001 0.000 0.245 26 I C 2.024 178.064 176.117 -0.129 0.000 1.100 26 I CA 1.346 62.580 61.300 -0.111 0.000 1.374 26 I CB -0.207 37.836 38.000 0.072 0.000 1.057 26 I HN 0.202 nan 8.210 nan 0.000 0.413 27 D N 0.682 121.036 120.400 -0.077 0.000 2.218 27 D HA -0.121 4.519 4.640 0.001 0.000 0.204 27 D C 2.074 178.312 176.300 -0.103 0.000 0.976 27 D CA 1.411 55.372 54.000 -0.066 0.000 0.853 27 D CB -0.362 40.420 40.800 -0.031 0.000 0.939 27 D HN 0.415 nan 8.370 nan 0.000 0.481 28 G N -0.113 108.590 108.800 -0.163 0.000 2.920 28 G HA2 0.133 4.094 3.960 0.001 0.000 0.208 28 G HA3 0.133 4.094 3.960 0.001 0.000 0.208 28 G C 0.742 175.518 174.900 -0.206 0.000 1.159 28 G CA -0.183 44.815 45.100 -0.170 0.000 0.784 28 G HN 0.165 nan 8.290 nan 0.000 0.535 29 L N -0.089 120.990 121.223 -0.240 0.000 2.472 29 L HA 0.228 4.569 4.340 0.001 0.000 0.260 29 L C 0.654 177.450 176.870 -0.123 0.000 1.209 29 L CA -1.176 53.537 54.840 -0.213 0.000 0.817 29 L CB 0.579 42.501 42.059 -0.230 0.000 1.106 29 L HN -0.135 nan 8.230 nan 0.000 0.479 30 L N 3.118 124.282 121.223 -0.099 0.000 2.450 30 L HA 0.079 4.420 4.340 0.001 0.000 0.256 30 L C 0.083 176.923 176.870 -0.050 0.000 1.374 30 L CA 0.829 55.630 54.840 -0.064 0.000 1.210 30 L CB -2.126 39.901 42.059 -0.053 0.000 1.394 30 L HN 0.660 nan 8.230 nan 0.000 0.438 31 K N 1.356 121.727 120.400 -0.049 0.000 2.736 31 K HA 0.520 4.840 4.320 0.001 0.000 0.290 31 K C -3.163 173.417 176.600 -0.033 0.000 1.033 31 K CA -1.554 54.712 56.287 -0.036 0.000 0.852 31 K CB 0.601 33.081 32.500 -0.033 0.000 1.494 31 K HN -0.241 nan 8.250 nan 0.000 0.378 32 P HA 0.215 nan 4.420 nan 0.000 0.271 32 P C -2.535 174.753 177.300 -0.020 0.000 1.216 32 P CA -1.109 61.979 63.100 -0.020 0.000 0.771 32 P CB -0.262 31.430 31.700 -0.013 0.000 0.864 33 P HA 0.020 nan 4.420 nan 0.000 0.264 33 P C 1.117 178.411 177.300 -0.009 0.000 1.193 33 P CA 1.207 64.296 63.100 -0.018 0.000 0.763 33 P CB 0.036 31.725 31.700 -0.017 0.000 0.810 34 G N 2.824 111.621 108.800 -0.005 0.000 2.189 34 G HA2 -0.341 3.620 3.960 0.001 0.000 0.267 34 G HA3 -0.341 3.620 3.960 0.001 0.000 0.267 34 G C 1.258 176.161 174.900 0.006 0.000 0.975 34 G CA 0.711 45.814 45.100 0.004 0.000 0.644 34 G HN 0.587 nan 8.290 nan 0.000 0.537 35 S N -0.926 114.774 115.700 -0.001 0.000 2.442 35 S HA 0.125 4.596 4.470 0.001 0.000 0.236 35 S C 1.779 176.383 174.600 0.005 0.000 1.007 35 S CA 1.386 59.586 58.200 0.001 0.000 0.965 35 S CB -0.030 63.168 63.200 -0.004 0.000 0.773 35 S HN 0.386 nan 8.310 nan 0.000 0.504 36 L N 1.966 123.194 121.223 0.007 0.000 2.629 36 L HA 0.382 4.723 4.340 0.001 0.000 0.230 36 L C 1.804 178.687 176.870 0.022 0.000 1.151 36 L CA 0.259 55.106 54.840 0.012 0.000 0.924 36 L CB -1.236 40.829 42.059 0.010 0.000 1.137 36 L HN 0.511 nan 8.230 nan 0.000 0.457 37 G N 0.724 109.540 108.800 0.026 0.000 2.700 37 G HA2 -0.500 3.461 3.960 0.001 0.000 0.350 37 G HA3 -0.500 3.461 3.960 0.001 0.000 0.350 37 G C 1.486 176.419 174.900 0.054 0.000 1.250 37 G CA 0.916 46.039 45.100 0.039 0.000 0.978 37 G HN 0.324 nan 8.290 nan 0.000 0.551 38 R N -0.566 119.982 120.500 0.080 0.000 2.200 38 R HA 0.074 4.415 4.340 0.001 0.000 0.234 38 R C 2.649 178.993 176.300 0.074 0.000 1.127 38 R CA 1.362 57.539 56.100 0.127 0.000 0.989 38 R CB -0.413 30.035 30.300 0.248 0.000 0.869 38 R HN 0.352 nan 8.270 nan 0.000 0.459 39 L N 0.844 122.081 121.223 0.024 0.000 2.156 39 L HA -0.097 4.244 4.340 0.001 0.000 0.208 39 L C 1.473 178.358 176.870 0.025 0.000 1.095 39 L CA 1.739 56.573 54.840 -0.011 0.000 0.770 39 L CB -0.180 41.872 42.059 -0.011 0.000 0.914 39 L HN 0.186 nan 8.230 nan 0.000 0.439 40 E N -1.402 118.824 120.200 0.042 0.000 2.076 40 E HA -0.155 4.196 4.350 0.001 0.000 0.190 40 E C 1.973 178.607 176.600 0.057 0.000 0.979 40 E CA 1.540 57.974 56.400 0.057 0.000 0.807 40 E CB -0.286 29.443 29.700 0.049 0.000 0.761 40 E HN 0.601 nan 8.360 nan 0.000 0.454 41 T N 0.712 115.300 114.554 0.057 0.000 2.788 41 T HA -0.158 4.193 4.350 0.001 0.000 0.268 41 T C 2.000 176.734 174.700 0.055 0.000 1.044 41 T CA 0.796 62.930 62.100 0.056 0.000 1.139 41 T CB -0.275 68.633 68.868 0.066 0.000 0.867 41 T HN 0.006 nan 8.240 nan 0.000 0.454 42 L N 2.142 123.403 121.223 0.064 0.000 1.994 42 L HA 0.229 4.569 4.340 0.001 0.000 0.208 42 L C 2.909 179.787 176.870 0.013 0.000 1.071 42 L CA 1.868 56.740 54.840 0.053 0.000 0.745 42 L CB -1.476 40.590 42.059 0.013 0.000 0.892 42 L HN 0.347 nan 8.230 nan 0.000 0.431 43 A N -1.040 121.784 122.820 0.007 0.000 1.917 43 A HA -0.198 4.123 4.320 0.001 0.000 0.219 43 A C 2.279 179.819 177.584 -0.073 0.000 1.182 43 A CA 2.296 54.312 52.037 -0.034 0.000 0.633 43 A CB -1.221 17.802 19.000 0.038 0.000 0.819 43 A HN 0.344 nan 8.150 nan 0.000 0.448 44 V N -0.099 119.807 119.914 -0.013 0.000 2.427 44 V HA -0.299 3.821 4.120 0.001 0.000 0.248 44 V C 2.690 178.759 176.094 -0.041 0.000 1.051 44 V CA 2.228 64.517 62.300 -0.019 0.000 1.048 44 V CB -0.797 31.037 31.823 0.019 0.000 0.666 44 V HN 0.767 nan 8.190 nan 0.000 0.456 45 Q N -0.221 119.562 119.800 -0.028 0.000 2.061 45 Q HA -0.212 4.129 4.340 0.001 0.000 0.204 45 Q C 2.292 178.260 176.000 -0.054 0.000 0.984 45 Q CA 1.897 57.676 55.803 -0.040 0.000 0.846 45 Q CB -0.153 28.578 28.738 -0.012 0.000 0.902 45 Q HN 0.607 nan 8.270 nan 0.000 0.421 46 L N 0.204 121.399 121.223 -0.046 0.000 2.046 46 L HA -0.187 4.153 4.340 0.001 0.000 0.208 46 L C 2.614 179.442 176.870 -0.070 0.000 1.077 46 L CA 1.078 55.891 54.840 -0.045 0.000 0.747 46 L CB -0.680 41.345 42.059 -0.056 0.000 0.896 46 L HN 0.288 nan 8.230 nan 0.000 0.432 47 A N 0.308 123.054 122.820 -0.124 0.000 1.978 47 A HA -0.167 4.153 4.320 0.001 0.000 0.220 47 A C 2.307 179.849 177.584 -0.070 0.000 1.170 47 A CA 1.793 53.747 52.037 -0.138 0.000 0.636 47 A CB -1.157 17.730 19.000 -0.190 0.000 0.810 47 A HN 0.483 nan 8.150 nan 0.000 0.448 48 G N -1.143 107.621 108.800 -0.061 0.000 2.650 48 G HA2 0.170 4.131 3.960 0.001 0.000 0.214 48 G HA3 0.170 4.131 3.960 0.001 0.000 0.214 48 G C 0.711 175.595 174.900 -0.027 0.000 1.136 48 G CA 0.035 45.105 45.100 -0.050 0.000 0.789 48 G HN 0.506 nan 8.290 nan 0.000 0.536 49 M N 1.459 121.062 119.600 0.004 0.000 2.156 49 M HA 0.194 4.674 4.480 0.001 0.000 0.345 49 M C -1.596 174.778 176.300 0.124 0.000 1.398 49 M CA -1.699 53.678 55.300 0.128 0.000 1.148 49 M CB 1.580 34.296 32.600 0.192 0.000 1.663 49 M HN -0.148 nan 8.290 nan 0.000 0.464 50 P HA -0.162 nan 4.420 nan 0.000 0.217 50 P C 1.381 178.719 177.300 0.064 0.000 1.151 50 P CA 1.493 64.647 63.100 0.089 0.000 0.849 50 P CB -0.084 31.669 31.700 0.090 0.000 0.787 51 G N -0.828 108.017 108.800 0.075 0.000 2.625 51 G HA2 -0.126 3.835 3.960 0.001 0.000 0.214 51 G HA3 -0.126 3.835 3.960 0.001 0.000 0.214 51 G C 1.232 176.152 174.900 0.034 0.000 1.132 51 G CA 0.146 45.273 45.100 0.046 0.000 0.782 51 G HN 0.273 nan 8.290 nan 0.000 0.538 52 L N -0.338 120.908 121.223 0.037 0.000 2.607 52 L HA 0.163 4.504 4.340 0.001 0.000 0.228 52 L C 0.427 177.298 176.870 0.001 0.000 1.123 52 L CA -0.227 54.621 54.840 0.013 0.000 0.890 52 L CB -0.182 41.881 42.059 0.008 0.000 1.103 52 L HN 0.095 nan 8.230 nan 0.000 0.468 53 N N 0.617 119.322 118.700 0.008 0.000 2.783 53 N HA -0.184 4.556 4.740 0.001 0.000 0.247 53 N C 0.993 176.503 175.510 -0.000 0.000 1.089 53 N CA 0.964 54.016 53.050 0.004 0.000 0.690 53 N CB -1.826 36.662 38.487 0.001 0.000 0.991 53 N HN 0.529 nan 8.380 nan 0.000 0.552 54 G N -2.063 106.733 108.800 -0.007 0.000 2.166 54 G HA2 -0.281 3.679 3.960 0.001 0.000 0.260 54 G HA3 -0.281 3.679 3.960 0.001 0.000 0.260 54 G C 0.123 174.991 174.900 -0.055 0.000 0.986 54 G CA 1.260 46.349 45.100 -0.018 0.000 0.683 54 G HN 1.063 nan 8.290 nan 0.000 0.527 55 T N -0.301 114.204 114.554 -0.081 0.000 2.889 55 T HA 0.616 4.967 4.350 0.001 0.000 0.315 55 T C -3.147 171.434 174.700 -0.198 0.000 1.291 55 T CA -0.879 61.110 62.100 -0.185 0.000 1.028 55 T CB 2.414 71.277 68.868 -0.008 0.000 1.235 55 T HN -0.041 nan 8.240 nan 0.000 0.491 56 P HA 0.280 nan 4.420 nan 0.000 0.276 56 P C -1.193 176.116 177.300 0.016 0.000 1.264 56 P CA 0.067 63.033 63.100 -0.224 0.000 0.769 56 P CB 0.039 31.519 31.700 -0.367 0.000 0.840 57 Q N 1.501 121.303 119.800 0.003 0.000 2.482 57 Q HA 0.687 5.027 4.340 0.001 0.000 0.286 57 Q C -1.954 174.034 176.000 -0.020 0.000 1.007 57 Q CA -1.185 54.620 55.803 0.005 0.000 0.801 57 Q CB 1.560 30.281 28.738 -0.029 0.000 1.455 57 Q HN 0.067 nan 8.270 nan 0.000 0.398 58 V N 1.621 121.517 119.914 -0.030 0.000 2.525 58 V HA 0.613 4.733 4.120 0.001 0.000 0.299 58 V C 0.162 176.224 176.094 -0.053 0.000 1.034 58 V CA 0.164 62.440 62.300 -0.041 0.000 0.863 58 V CB 1.135 32.941 31.823 -0.028 0.000 0.999 58 V HN 0.996 nan 8.190 nan 0.000 0.423 59 G N 3.481 112.240 108.800 -0.068 0.000 3.223 59 G HA2 0.316 4.277 3.960 0.001 0.000 0.198 59 G HA3 0.316 4.277 3.960 0.001 0.000 0.198 59 G C -0.046 174.810 174.900 -0.074 0.000 1.980 59 G CA -0.129 44.930 45.100 -0.068 0.000 0.828 59 G HN 0.545 nan 8.290 nan 0.000 0.680 60 E N 0.703 120.849 120.200 -0.091 0.000 2.318 60 E HA 0.461 4.812 4.350 0.001 0.000 0.265 60 E C -0.738 175.777 176.600 -0.142 0.000 1.069 60 E CA 0.001 56.347 56.400 -0.091 0.000 0.893 60 E CB 1.663 31.320 29.700 -0.070 0.000 1.076 60 E HN 0.242 nan 8.360 nan 0.000 0.414 61 K N 0.225 120.561 120.400 -0.106 0.000 2.316 61 K HA 0.745 5.066 4.320 0.001 0.000 0.251 61 K C -1.055 175.509 176.600 -0.059 0.000 0.934 61 K CA -0.714 55.503 56.287 -0.118 0.000 0.802 61 K CB 2.289 34.756 32.500 -0.055 0.000 1.171 61 K HN 0.510 nan 8.250 nan 0.000 0.426 62 A N 1.582 124.364 122.820 -0.063 0.000 2.486 62 A HA 0.604 4.925 4.320 0.001 0.000 0.300 62 A C -1.332 176.350 177.584 0.162 0.000 1.048 62 A CA -0.721 51.374 52.037 0.096 0.000 0.696 62 A CB 1.385 20.446 19.000 0.102 0.000 1.278 62 A HN 0.378 nan 8.150 nan 0.000 0.405 63 V N 2.903 122.939 119.914 0.204 0.000 2.347 63 V HA 0.376 4.497 4.120 0.001 0.000 0.280 63 V C -0.836 175.395 176.094 0.228 0.000 1.021 63 V CA -0.399 62.014 62.300 0.188 0.000 0.847 63 V CB 0.986 32.889 31.823 0.134 0.000 0.990 63 V HN 0.691 nan 8.190 nan 0.000 0.444 64 L N 6.286 127.635 121.223 0.210 0.000 2.264 64 L HA 0.480 4.821 4.340 0.001 0.000 0.289 64 L C -0.051 176.897 176.870 0.129 0.000 1.044 64 L CA 0.137 55.092 54.840 0.191 0.000 0.807 64 L CB 1.617 43.772 42.059 0.159 0.000 1.192 64 L HN 0.411 nan 8.230 nan 0.000 0.425 65 V N 4.744 124.727 119.914 0.115 0.000 2.357 65 V HA 0.443 4.563 4.120 0.001 0.000 0.284 65 V C 0.142 176.268 176.094 0.053 0.000 1.018 65 V CA -0.718 61.629 62.300 0.078 0.000 0.841 65 V CB 1.386 33.252 31.823 0.073 0.000 0.991 65 V HN 0.574 nan 8.190 nan 0.000 0.437 66 M N 4.463 124.091 119.600 0.047 0.000 2.108 66 M HA 0.396 4.876 4.480 0.001 0.000 0.354 66 M C -0.518 175.811 176.300 0.049 0.000 1.229 66 M CA -0.018 55.303 55.300 0.035 0.000 1.081 66 M CB 0.554 33.175 32.600 0.036 0.000 1.606 66 M HN 0.544 nan 8.290 nan 0.000 0.467 67 C N 2.913 122.234 119.300 0.035 0.000 2.382 67 C HA 1.015 5.476 4.460 0.001 0.000 0.327 67 C C 0.315 175.332 174.990 0.045 0.000 1.250 67 C CA -0.669 58.375 59.018 0.044 0.000 1.707 67 C CB 0.847 28.603 27.740 0.027 0.000 2.272 67 C HN 0.999 nan 8.230 nan 0.000 0.506 68 A N 2.284 125.136 122.820 0.052 0.000 2.590 68 A HA 0.676 4.997 4.320 0.001 0.000 0.294 68 A C -1.823 175.728 177.584 -0.055 0.000 1.046 68 A CA -0.486 51.562 52.037 0.019 0.000 0.684 68 A CB 0.863 19.891 19.000 0.046 0.000 1.279 68 A HN 0.763 nan 8.150 nan 0.000 0.415 69 D N 0.829 121.172 120.400 -0.096 0.000 2.268 69 D HA 0.525 5.166 4.640 0.001 0.000 0.249 69 D C -0.848 175.268 176.300 -0.306 0.000 1.008 69 D CA 0.079 54.031 54.000 -0.080 0.000 0.939 69 D CB 0.898 41.676 40.800 -0.038 0.000 1.170 69 D HN 0.559 nan 8.370 nan 0.000 0.468 70 H N -0.455 118.618 119.070 0.005 0.000 2.589 70 H HA 0.243 4.799 4.556 0.001 0.000 0.351 70 H C 0.932 176.290 175.328 0.051 0.000 1.074 70 H CA -0.657 55.385 56.048 -0.010 0.000 1.203 70 H CB 2.158 31.929 29.762 0.015 0.000 1.558 70 H HN 0.581 nan 8.280 nan 0.000 0.522 71 G N 1.587 110.450 108.800 0.105 0.000 2.448 71 G HA2 -0.206 3.754 3.960 0.001 0.000 0.219 71 G HA3 -0.206 3.754 3.960 0.001 0.000 0.219 71 G C 1.464 176.456 174.900 0.153 0.000 1.127 71 G CA 0.606 45.771 45.100 0.108 0.000 0.766 71 G HN 0.461 nan 8.290 nan 0.000 0.552 72 V N -0.143 119.857 119.914 0.142 0.000 2.982 72 V HA -0.102 4.019 4.120 0.001 0.000 0.265 72 V C 2.099 178.267 176.094 0.124 0.000 1.122 72 V CA 1.681 64.040 62.300 0.098 0.000 1.143 72 V CB -0.392 31.459 31.823 0.047 0.000 0.726 72 V HN 0.648 nan 8.190 nan 0.000 0.507 73 W N 0.983 122.300 121.300 0.028 0.000 2.325 73 W HA -0.208 4.452 4.660 0.001 0.000 0.299 73 W C 1.897 178.422 176.519 0.010 0.000 1.215 73 W CA 1.816 59.172 57.345 0.019 0.000 1.244 73 W CB -0.048 29.434 29.460 0.037 0.000 1.140 73 W HN 0.355 nan 8.180 nan 0.000 0.523 74 D N 0.222 120.793 120.400 0.286 0.000 2.351 74 D HA -0.155 4.486 4.640 0.001 0.000 0.216 74 D C 1.526 177.811 176.300 -0.026 0.000 0.968 74 D CA 1.072 55.170 54.000 0.164 0.000 0.899 74 D CB -0.347 40.560 40.800 0.179 0.000 0.907 74 D HN 0.329 nan 8.370 nan 0.000 0.514 75 E N -0.114 120.045 120.200 -0.068 0.000 2.502 75 E HA 0.099 4.450 4.350 0.001 0.000 0.194 75 E C 1.363 177.863 176.600 -0.166 0.000 1.062 75 E CA 0.255 56.600 56.400 -0.091 0.000 0.867 75 E CB 0.106 29.770 29.700 -0.060 0.000 0.888 75 E HN 0.299 nan 8.360 nan 0.000 0.510 76 G N 1.464 110.083 108.800 -0.303 0.000 2.147 76 G HA2 -0.323 3.637 3.960 0.001 0.000 0.244 76 G HA3 -0.323 3.637 3.960 0.001 0.000 0.244 76 G C 1.040 175.758 174.900 -0.304 0.000 1.005 76 G CA 0.555 45.445 45.100 -0.350 0.000 0.713 76 G HN 0.350 nan 8.290 nan 0.000 0.515 77 V N -3.552 116.182 119.914 -0.300 0.000 3.461 77 V HA 0.711 4.831 4.120 0.001 0.000 0.267 77 V C 1.005 176.971 176.094 -0.213 0.000 1.186 77 V CA 1.228 63.404 62.300 -0.206 0.000 1.154 77 V CB 0.037 31.777 31.823 -0.138 0.000 0.802 77 V HN 1.943 nan 8.190 nan 0.000 0.474 78 A N -0.720 121.892 122.820 -0.347 0.000 2.427 78 A HA 0.712 5.032 4.320 0.001 0.000 0.298 78 A C 0.079 177.533 177.584 -0.216 0.000 1.036 78 A CA 0.284 52.187 52.037 -0.223 0.000 0.701 78 A CB 2.072 21.027 19.000 -0.075 0.000 1.250 78 A HN 0.466 nan 8.150 nan 0.000 0.412 79 V N 1.822 121.700 119.914 -0.060 0.000 3.129 79 V HA 0.061 4.182 4.120 0.001 0.000 0.259 79 V C 0.871 177.033 176.094 0.113 0.000 1.116 79 V CA 1.746 64.044 62.300 -0.004 0.000 1.127 79 V CB -0.207 31.610 31.823 -0.012 0.000 0.742 79 V HN 0.777 nan 8.190 nan 0.000 0.474 80 S N 2.453 118.259 115.700 0.176 0.000 2.549 80 S HA 0.331 4.801 4.470 0.001 0.000 0.279 80 S C -2.388 172.446 174.600 0.389 0.000 1.321 80 S CA -0.611 57.722 58.200 0.223 0.000 1.054 80 S CB 0.987 64.295 63.200 0.181 0.000 0.899 80 S HN 0.374 nan 8.310 nan 0.000 0.497 81 P HA 0.094 nan 4.420 nan 0.000 0.265 81 P C 0.815 178.085 177.300 -0.050 0.000 1.193 81 P CA -0.211 62.999 63.100 0.183 0.000 0.765 81 P CB 0.489 32.234 31.700 0.075 0.000 0.823 82 K N 2.462 122.548 120.400 -0.523 0.000 2.074 82 K HA -0.195 4.125 4.320 0.001 0.000 0.209 82 K C 1.707 178.106 176.600 -0.334 0.000 1.048 82 K CA 1.474 57.296 56.287 -0.775 0.000 0.926 82 K CB -0.403 31.366 32.500 -1.218 0.000 0.713 82 K HN 0.383 nan 8.250 nan 0.000 0.444 83 I N 0.778 121.206 120.570 -0.235 0.000 2.530 83 I HA -0.246 3.925 4.170 0.001 0.000 0.257 83 I C 1.652 177.726 176.117 -0.071 0.000 1.179 83 I CA 0.680 61.903 61.300 -0.129 0.000 1.440 83 I CB 0.159 38.101 38.000 -0.097 0.000 1.087 83 I HN -0.082 nan 8.210 nan 0.000 0.440 84 V N 0.556 120.441 119.914 -0.048 0.000 2.380 84 V HA -0.356 3.764 4.120 0.001 0.000 0.251 84 V C 2.402 178.493 176.094 -0.005 0.000 1.063 84 V CA 2.476 64.771 62.300 -0.008 0.000 1.055 84 V CB -1.439 30.398 31.823 0.024 0.000 0.657 84 V HN 0.527 nan 8.190 nan 0.000 0.455 85 T N 0.643 115.189 114.554 -0.013 0.000 2.635 85 T HA -0.249 4.102 4.350 0.001 0.000 0.267 85 T C 2.082 176.779 174.700 -0.005 0.000 1.040 85 T CA 1.902 64.004 62.100 0.003 0.000 1.156 85 T CB -0.522 68.348 68.868 0.003 0.000 0.863 85 T HN 0.613 nan 8.240 nan 0.000 0.430 86 A N 0.848 123.654 122.820 -0.024 0.000 1.902 86 A HA 0.003 4.324 4.320 0.001 0.000 0.217 86 A C 2.334 179.909 177.584 -0.015 0.000 1.181 86 A CA 1.182 53.205 52.037 -0.022 0.000 0.623 86 A CB -0.788 18.191 19.000 -0.035 0.000 0.818 86 A HN 0.521 nan 8.150 nan 0.000 0.443 87 I N -0.798 119.763 120.570 -0.015 0.000 2.142 87 I HA -0.275 3.896 4.170 0.001 0.000 0.240 87 I C 2.784 178.901 176.117 -0.000 0.000 1.078 87 I CA 1.319 62.615 61.300 -0.008 0.000 1.343 87 I CB -0.325 37.671 38.000 -0.006 0.000 1.046 87 I HN 0.301 nan 8.210 nan 0.000 0.405 88 Q N 0.511 120.314 119.800 0.005 0.000 2.124 88 Q HA -0.151 4.189 4.340 0.001 0.000 0.202 88 Q C 2.405 178.411 176.000 0.011 0.000 0.977 88 Q CA 1.795 57.605 55.803 0.012 0.000 0.850 88 Q CB -0.417 28.333 28.738 0.020 0.000 0.901 88 Q HN 0.573 nan 8.270 nan 0.000 0.429 89 A N 0.854 123.679 122.820 0.008 0.000 1.908 89 A HA -0.144 4.177 4.320 0.001 0.000 0.218 89 A C 2.311 179.896 177.584 0.002 0.000 1.181 89 A CA 2.057 54.098 52.037 0.007 0.000 0.627 89 A CB -0.715 18.286 19.000 0.003 0.000 0.818 89 A HN 0.379 nan 8.150 nan 0.000 0.445 90 A N 0.195 123.014 122.820 -0.002 0.000 1.902 90 A HA -0.209 4.112 4.320 0.001 0.000 0.217 90 A C 1.897 179.480 177.584 -0.001 0.000 1.181 90 A CA 1.821 53.856 52.037 -0.004 0.000 0.623 90 A CB -0.682 18.314 19.000 -0.006 0.000 0.818 90 A HN 0.535 nan 8.150 nan 0.000 0.443 91 N N -0.186 118.515 118.700 0.002 0.000 2.205 91 N HA -0.132 4.608 4.740 0.001 0.000 0.186 91 N C 1.598 177.111 175.510 0.005 0.000 1.015 91 N CA 1.451 54.503 53.050 0.004 0.000 0.862 91 N CB -0.399 38.092 38.487 0.007 0.000 0.986 91 N HN 0.432 nan 8.380 nan 0.000 0.429 92 M N 0.248 119.851 119.600 0.007 0.000 2.213 92 M HA -0.076 4.404 4.480 0.001 0.000 0.263 92 M C 1.934 178.234 176.300 0.000 0.000 1.062 92 M CA 1.295 56.600 55.300 0.008 0.000 1.105 92 M CB -1.379 31.229 32.600 0.013 0.000 1.385 92 M HN 0.260 nan 8.290 nan 0.000 0.417 93 T N -1.609 112.943 114.554 -0.003 0.000 3.055 93 T HA -0.029 4.321 4.350 0.001 0.000 0.265 93 T C 1.628 176.323 174.700 -0.009 0.000 1.111 93 T CA 0.506 62.600 62.100 -0.009 0.000 1.118 93 T CB -0.162 68.700 68.868 -0.010 0.000 0.909 93 T HN 0.449 nan 8.240 nan 0.000 0.501 94 R N 0.782 121.279 120.500 -0.005 0.000 2.312 94 R HA 0.353 4.694 4.340 0.001 0.000 0.205 94 R C 1.820 178.119 176.300 -0.002 0.000 0.904 94 R CA 0.410 56.508 56.100 -0.004 0.000 1.052 94 R CB -0.210 30.089 30.300 -0.002 0.000 1.014 94 R HN 0.499 nan 8.270 nan 0.000 0.503 95 G N 2.040 110.840 108.800 -0.001 0.000 2.176 95 G HA2 -0.312 3.649 3.960 0.001 0.000 0.252 95 G HA3 -0.312 3.649 3.960 0.001 0.000 0.252 95 G C 0.739 175.641 174.900 0.004 0.000 1.024 95 G CA 0.929 46.030 45.100 0.001 0.000 0.755 95 G HN 0.466 nan 8.290 nan 0.000 0.507 96 T N -2.192 112.365 114.554 0.005 0.000 3.069 96 T HA 0.384 4.735 4.350 0.001 0.000 0.252 96 T C 1.365 176.071 174.700 0.009 0.000 1.053 96 T CA 1.139 63.243 62.100 0.006 0.000 0.964 96 T CB 0.388 69.259 68.868 0.006 0.000 1.005 96 T HN 1.297 nan 8.240 nan 0.000 0.532 97 T N -1.111 113.449 114.554 0.011 0.000 2.816 97 T HA 0.541 4.892 4.350 0.001 0.000 0.282 97 T C 1.813 176.521 174.700 0.014 0.000 0.993 97 T CA -0.012 62.097 62.100 0.014 0.000 0.994 97 T CB 1.030 69.909 68.868 0.017 0.000 1.025 97 T HN 0.094 nan 8.240 nan 0.000 0.529 98 G N -0.133 108.676 108.800 0.015 0.000 2.446 98 G HA2 -0.189 3.771 3.960 0.001 0.000 0.217 98 G HA3 -0.189 3.771 3.960 0.001 0.000 0.217 98 G C 1.543 176.452 174.900 0.014 0.000 1.168 98 G CA 0.901 46.008 45.100 0.013 0.000 0.771 98 G HN 0.776 nan 8.290 nan 0.000 0.551 99 V N 0.212 120.138 119.914 0.020 0.000 2.515 99 V HA -0.156 3.964 4.120 0.001 0.000 0.250 99 V C 2.858 178.968 176.094 0.027 0.000 1.058 99 V CA 2.147 64.463 62.300 0.026 0.000 1.064 99 V CB -0.698 31.148 31.823 0.037 0.000 0.675 99 V HN 0.476 nan 8.190 nan 0.000 0.461 100 C N -0.632 118.682 119.300 0.023 0.000 2.413 100 C HA -0.122 4.338 4.460 0.001 0.000 0.276 100 C C 2.653 177.652 174.990 0.015 0.000 1.236 100 C CA 1.434 60.463 59.018 0.018 0.000 1.735 100 C CB -0.973 26.775 27.740 0.013 0.000 2.031 100 C HN 0.498 nan 8.230 nan 0.000 0.474 101 V N 0.772 120.694 119.914 0.013 0.000 2.343 101 V HA -0.196 3.924 4.120 0.001 0.000 0.247 101 V C 2.267 178.369 176.094 0.013 0.000 1.051 101 V CA 1.831 64.138 62.300 0.011 0.000 1.036 101 V CB -0.529 31.300 31.823 0.010 0.000 0.654 101 V HN 0.555 nan 8.190 nan 0.000 0.451 102 L N -0.255 120.977 121.223 0.014 0.000 2.156 102 L HA -0.066 4.275 4.340 0.001 0.000 0.208 102 L C 2.683 179.566 176.870 0.021 0.000 1.095 102 L CA 1.255 56.105 54.840 0.016 0.000 0.770 102 L CB -0.750 41.317 42.059 0.013 0.000 0.914 102 L HN 0.349 nan 8.230 nan 0.000 0.439 103 A N 0.310 123.145 122.820 0.025 0.000 1.898 103 A HA -0.148 4.172 4.320 0.001 0.000 0.216 103 A C 2.567 180.164 177.584 0.021 0.000 1.181 103 A CA 1.624 53.678 52.037 0.029 0.000 0.620 103 A CB -0.669 18.353 19.000 0.037 0.000 0.819 103 A HN 0.369 nan 8.150 nan 0.000 0.442 104 A N -1.118 121.712 122.820 0.016 0.000 1.908 104 A HA -0.244 4.077 4.320 0.001 0.000 0.218 104 A C 2.134 179.725 177.584 0.010 0.000 1.181 104 A CA 2.204 54.248 52.037 0.011 0.000 0.627 104 A CB -0.552 18.453 19.000 0.008 0.000 0.818 104 A HN 0.496 nan 8.150 nan 0.000 0.445 105 Q N -0.424 119.383 119.800 0.012 0.000 2.096 105 Q HA -0.041 4.299 4.340 0.001 0.000 0.204 105 Q C 1.960 177.967 176.000 0.012 0.000 0.982 105 Q CA 2.009 57.819 55.803 0.012 0.000 0.850 105 Q CB -0.544 28.201 28.738 0.013 0.000 0.901 105 Q HN 0.613 nan 8.270 nan 0.000 0.422 106 A N -1.451 121.378 122.820 0.015 0.000 2.208 106 A HA 0.390 4.710 4.320 0.001 0.000 0.209 106 A C 1.365 178.955 177.584 0.010 0.000 1.161 106 A CA 0.776 52.822 52.037 0.015 0.000 0.782 106 A CB -0.471 18.542 19.000 0.021 0.000 0.816 106 A HN 0.535 nan 8.150 nan 0.000 0.477 107 G N -1.725 107.081 108.800 0.009 0.000 2.160 107 G HA2 0.115 4.076 3.960 0.001 0.000 0.244 107 G HA3 0.115 4.076 3.960 0.001 0.000 0.244 107 G C 0.268 175.172 174.900 0.006 0.000 1.022 107 G CA 0.453 45.555 45.100 0.005 0.000 0.741 107 G HN 1.549 nan 8.290 nan 0.000 0.508 108 A N -1.025 121.804 122.820 0.014 0.000 2.306 108 A HA 1.027 5.348 4.320 0.001 0.000 0.330 108 A C 0.276 177.882 177.584 0.036 0.000 1.146 108 A CA 0.689 52.740 52.037 0.024 0.000 0.827 108 A CB 1.131 20.151 19.000 0.032 0.000 1.178 108 A HN 1.720 nan 8.150 nan 0.000 0.490 109 K N 0.497 120.933 120.400 0.061 0.000 2.159 109 K HA 0.655 4.975 4.320 0.001 0.000 0.266 109 K C -0.785 175.885 176.600 0.116 0.000 0.975 109 K CA -0.551 55.772 56.287 0.059 0.000 0.865 109 K CB 1.316 33.846 32.500 0.050 0.000 1.087 109 K HN 0.878 nan 8.250 nan 0.000 0.446 110 V N 4.130 124.069 119.914 0.041 0.000 2.407 110 V HA 0.303 4.424 4.120 0.001 0.000 0.278 110 V C -0.208 175.882 176.094 -0.006 0.000 1.037 110 V CA -0.735 61.611 62.300 0.076 0.000 0.900 110 V CB 0.853 32.703 31.823 0.044 0.000 0.983 110 V HN 0.893 nan 8.190 nan 0.000 0.459 111 H N 3.499 122.628 119.070 0.098 0.000 2.551 111 H HA 0.416 4.973 4.556 0.001 0.000 0.321 111 H C -0.852 174.519 175.328 0.072 0.000 1.028 111 H CA -0.480 55.637 56.048 0.115 0.000 1.215 111 H CB 2.041 31.932 29.762 0.214 0.000 1.414 111 H HN 0.415 nan 8.280 nan 0.000 0.480 112 V N 6.468 126.443 119.914 0.102 0.000 2.383 112 V HA 0.265 4.386 4.120 0.001 0.000 0.275 112 V C 0.447 176.552 176.094 0.018 0.000 1.036 112 V CA -0.404 61.928 62.300 0.052 0.000 0.889 112 V CB 0.845 32.681 31.823 0.022 0.000 0.985 112 V HN 0.554 nan 8.190 nan 0.000 0.459 113 I N 3.725 124.291 120.570 -0.007 0.000 2.418 113 I HA 0.372 4.542 4.170 0.001 0.000 0.287 113 I C -0.564 175.520 176.117 -0.055 0.000 1.008 113 I CA -0.411 60.846 61.300 -0.071 0.000 1.104 113 I CB 2.018 39.933 38.000 -0.141 0.000 1.264 113 I HN 0.501 nan 8.210 nan 0.000 0.438 114 D N 6.064 126.424 120.400 -0.066 0.000 2.347 114 D HA 0.199 4.839 4.640 0.001 0.000 0.235 114 D C 0.629 176.880 176.300 -0.081 0.000 1.149 114 D CA -0.287 53.681 54.000 -0.054 0.000 0.850 114 D CB 1.612 42.382 40.800 -0.050 0.000 1.061 114 D HN 0.355 nan 8.370 nan 0.000 0.487 115 V N 1.564 121.442 119.914 -0.061 0.000 3.578 115 V HA 0.565 4.685 4.120 0.001 0.000 0.290 115 V C 0.942 176.946 176.094 -0.150 0.000 1.376 115 V CA 0.377 62.614 62.300 -0.105 0.000 1.083 115 V CB 0.200 31.992 31.823 -0.052 0.000 0.911 115 V HN 0.641 nan 8.190 nan 0.000 0.433 116 G N 0.702 109.477 108.800 -0.041 0.000 3.715 116 G HA2 0.165 4.126 3.960 0.001 0.000 0.228 116 G HA3 0.165 4.126 3.960 0.001 0.000 0.228 116 G C -0.473 174.475 174.900 0.079 0.000 1.825 116 G CA -0.591 44.532 45.100 0.037 0.000 1.134 116 G HN 0.328 nan 8.290 nan 0.000 0.556 117 I N 0.944 121.522 120.570 0.013 0.000 2.529 117 I HA 0.173 4.343 4.170 0.001 0.000 0.284 117 I C 0.155 176.267 176.117 -0.009 0.000 1.082 117 I CA -0.207 61.093 61.300 -0.001 0.000 1.406 117 I CB 1.192 39.184 38.000 -0.013 0.000 1.405 117 I HN 0.102 nan 8.210 nan 0.000 0.548 118 D N 6.427 126.813 120.400 -0.022 0.000 2.563 118 D HA 0.568 5.209 4.640 0.001 0.000 0.222 118 D C -0.498 175.774 176.300 -0.045 0.000 1.145 118 D CA 0.122 54.103 54.000 -0.030 0.000 1.001 118 D CB 0.085 40.861 40.800 -0.040 0.000 1.049 118 D HN 0.643 nan 8.370 nan 0.000 0.515 119 A N 2.347 125.146 122.820 -0.036 0.000 2.515 119 A HA 0.417 4.737 4.320 0.001 0.000 0.292 119 A C -0.551 177.015 177.584 -0.030 0.000 1.065 119 A CA -0.886 51.129 52.037 -0.036 0.000 0.641 119 A CB 0.591 19.567 19.000 -0.040 0.000 1.306 119 A HN 0.272 nan 8.150 nan 0.000 0.441 120 E N 0.925 121.109 120.200 -0.028 0.000 2.409 120 E HA 0.354 4.705 4.350 0.001 0.000 0.257 120 E C -2.156 174.428 176.600 -0.025 0.000 1.150 120 E CA -1.325 55.060 56.400 -0.025 0.000 0.942 120 E CB 0.060 29.747 29.700 -0.022 0.000 0.979 120 E HN 0.381 nan 8.360 nan 0.000 0.447 121 P HA 0.020 nan 4.420 nan 0.000 0.266 121 P C -0.672 176.614 177.300 -0.022 0.000 1.195 121 P CA 0.582 63.666 63.100 -0.026 0.000 0.768 121 P CB 0.330 32.014 31.700 -0.027 0.000 0.838 122 I N 4.809 125.366 120.570 -0.022 0.000 2.339 122 I HA 0.268 4.438 4.170 0.001 0.000 0.290 122 I C -2.019 174.089 176.117 -0.016 0.000 0.994 122 I CA -2.475 58.815 61.300 -0.017 0.000 1.191 122 I CB 1.190 39.180 38.000 -0.016 0.000 1.343 122 I HN 0.151 nan 8.210 nan 0.000 0.458 123 P HA 0.164 nan 4.420 nan 0.000 0.268 123 P C 0.887 178.182 177.300 -0.010 0.000 1.204 123 P CA 0.398 63.491 63.100 -0.011 0.000 0.768 123 P CB 0.835 32.530 31.700 -0.009 0.000 0.842 124 G N 1.034 109.829 108.800 -0.008 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 -0.026 174.869 174.900 -0.008 0.000 0.997 124 G CA -0.117 44.978 45.100 -0.007 0.000 0.623 124 G HN 0.554 nan 8.290 nan 0.000 0.514 125 V N 2.038 121.945 119.914 -0.011 0.000 2.509 125 V HA 0.511 4.631 4.120 0.001 0.000 0.284 125 V C 1.174 177.256 176.094 -0.021 0.000 1.047 125 V CA -0.631 61.660 62.300 -0.014 0.000 0.952 125 V CB 1.789 33.602 31.823 -0.017 0.000 0.988 125 V HN 0.334 nan 8.190 nan 0.000 0.469 126 V N 4.647 124.545 119.914 -0.027 0.000 2.493 126 V HA 0.040 4.160 4.120 0.001 0.000 0.292 126 V C 0.631 176.671 176.094 -0.089 0.000 1.016 126 V CA -0.035 62.228 62.300 -0.061 0.000 1.097 126 V CB 0.409 32.153 31.823 -0.132 0.000 0.947 126 V HN 0.882 nan 8.190 nan 0.000 0.479 127 N N 5.895 124.549 118.700 -0.076 0.000 2.420 127 N HA 0.387 5.128 4.740 0.001 0.000 0.249 127 N C -0.216 175.231 175.510 -0.105 0.000 1.033 127 N CA -0.115 52.887 53.050 -0.080 0.000 0.944 127 N CB 0.852 39.305 38.487 -0.056 0.000 1.113 127 N HN 0.696 nan 8.380 nan 0.000 0.502 128 M N 3.020 122.544 119.600 -0.127 0.000 3.017 128 M HA 0.154 4.635 4.480 0.001 0.000 0.423 128 M C -0.259 175.941 176.300 -0.168 0.000 1.395 128 M CA -0.504 54.711 55.300 -0.142 0.000 0.816 128 M CB 0.579 33.080 32.600 -0.165 0.000 1.440 128 M HN 0.296 nan 8.290 nan 0.000 0.506 129 R N -0.416 119.990 120.500 -0.156 0.000 2.480 129 R HA 0.175 4.515 4.340 0.001 0.000 0.303 129 R C 0.478 176.612 176.300 -0.276 0.000 0.985 129 R CA -0.290 55.691 56.100 -0.197 0.000 1.051 129 R CB 0.366 30.584 30.300 -0.137 0.000 0.935 129 R HN 0.027 nan 8.270 nan 0.000 0.410 130 V N 2.139 121.759 119.914 -0.491 0.000 2.331 130 V HA 0.079 4.200 4.120 0.001 0.000 0.242 130 V C 1.059 176.896 176.094 -0.428 0.000 1.034 130 V CA 1.953 63.886 62.300 -0.612 0.000 1.027 130 V CB -0.439 30.652 31.823 -1.220 0.000 0.667 130 V HN 1.003 nan 8.190 nan 0.000 0.457 131 A N -1.282 121.292 122.820 -0.411 0.000 2.581 131 A HA 0.598 4.918 4.320 0.001 0.000 0.290 131 A C -0.604 176.992 177.584 0.021 0.000 1.119 131 A CA -0.707 51.275 52.037 -0.090 0.000 0.670 131 A CB 0.885 19.927 19.000 0.070 0.000 1.280 131 A HN 0.063 nan 8.150 nan 0.000 0.425 132 R N 0.866 121.393 120.500 0.046 0.000 3.268 132 R HA 0.429 4.770 4.340 0.001 0.000 0.217 132 R C 0.463 176.812 176.300 0.081 0.000 1.568 132 R CA 1.132 57.258 56.100 0.042 0.000 1.322 132 R CB -0.423 29.883 30.300 0.010 0.000 1.280 132 R HN 1.869 nan 8.270 nan 0.000 0.667 133 G N 1.115 110.003 108.800 0.147 0.000 2.722 133 G HA2 -0.246 3.715 3.960 0.001 0.000 0.686 133 G HA3 -0.246 3.715 3.960 0.001 0.000 0.686 133 G C 0.158 175.119 174.900 0.101 0.000 1.282 133 G CA -0.547 44.602 45.100 0.082 0.000 0.817 133 G HN 0.715 nan 8.290 nan 0.000 0.605 134 C N 1.174 120.301 119.300 -0.288 0.000 2.396 134 C HA 0.972 5.432 4.460 0.001 0.000 0.359 134 C C 1.585 176.462 174.990 -0.188 0.000 1.307 134 C CA 0.071 58.776 59.018 -0.522 0.000 2.392 134 C CB 0.777 27.801 27.740 -1.193 0.000 2.245 134 C HN 2.282 nan 8.230 nan 0.000 0.615 135 G N 1.045 109.766 108.800 -0.132 0.000 2.544 135 G HA2 0.247 4.208 3.960 0.001 0.000 0.242 135 G HA3 0.247 4.208 3.960 0.001 0.000 0.242 135 G C 0.018 174.897 174.900 -0.036 0.000 1.247 135 G CA -0.182 44.889 45.100 -0.047 0.000 0.840 135 G HN 1.008 nan 8.290 nan 0.000 0.578 136 N N 1.329 120.029 118.700 0.001 0.000 2.400 136 N HA -0.021 4.720 4.740 0.001 0.000 0.267 136 N C 1.864 177.376 175.510 0.003 0.000 1.208 136 N CA -0.526 52.535 53.050 0.018 0.000 0.951 136 N CB 0.217 38.722 38.487 0.031 0.000 1.227 136 N HN 0.488 nan 8.380 nan 0.000 0.488 137 I N 1.296 121.866 120.570 -0.000 0.000 2.530 137 I HA -0.163 4.007 4.170 0.001 0.000 0.257 137 I C 1.621 177.731 176.117 -0.012 0.000 1.179 137 I CA 1.130 62.423 61.300 -0.012 0.000 1.440 137 I CB -0.320 37.670 38.000 -0.015 0.000 1.087 137 I HN 0.373 nan 8.210 nan 0.000 0.440 138 A N 1.640 124.456 122.820 -0.007 0.000 2.019 138 A HA -0.048 4.273 4.320 0.001 0.000 0.219 138 A C 2.212 179.790 177.584 -0.009 0.000 1.164 138 A CA 2.059 54.090 52.037 -0.010 0.000 0.644 138 A CB -0.645 18.349 19.000 -0.009 0.000 0.805 138 A HN 0.611 nan 8.150 nan 0.000 0.449 139 V N -5.400 114.511 119.914 -0.005 0.000 3.432 139 V HA 0.660 4.780 4.120 0.001 0.000 0.298 139 V C 0.582 176.673 176.094 -0.005 0.000 1.464 139 V CA 0.453 62.751 62.300 -0.004 0.000 1.046 139 V CB -0.396 31.427 31.823 0.001 0.000 0.887 139 V HN 0.969 nan 8.190 nan 0.000 0.441 140 G N 0.423 109.219 108.800 -0.007 0.000 2.340 140 G HA2 0.481 4.442 3.960 0.001 0.000 0.299 140 G HA3 0.481 4.442 3.960 0.001 0.000 0.299 140 G C -3.585 171.307 174.900 -0.013 0.000 1.291 140 G CA -0.326 44.769 45.100 -0.008 0.000 0.841 140 G HN 0.076 nan 8.290 nan 0.000 0.500 141 P HA 0.418 nan 4.420 nan 0.000 0.276 141 P C 0.752 178.035 177.300 -0.028 0.000 1.244 141 P CA 0.565 63.654 63.100 -0.018 0.000 0.801 141 P CB 1.712 33.407 31.700 -0.008 0.000 1.006 142 A N 3.074 125.865 122.820 -0.049 0.000 1.969 142 A HA 0.041 4.362 4.320 0.001 0.000 0.218 142 A C 1.292 178.817 177.584 -0.098 0.000 1.169 142 A CA 1.687 53.659 52.037 -0.108 0.000 0.635 142 A CB -0.731 18.179 19.000 -0.150 0.000 0.810 142 A HN 0.761 nan 8.150 nan 0.000 0.445 143 M N -3.458 116.134 119.600 -0.013 0.000 3.472 143 M HA 0.452 4.933 4.480 0.001 0.000 0.293 143 M C -0.554 175.784 176.300 0.063 0.000 1.316 143 M CA -0.314 55.031 55.300 0.075 0.000 0.857 143 M CB 1.298 34.022 32.600 0.206 0.000 1.708 143 M HN 0.155 nan 8.290 nan 0.000 0.505 144 S N 0.046 115.793 115.700 0.078 0.000 2.610 144 S HA 0.417 4.888 4.470 0.001 0.000 0.273 144 S C 0.694 175.324 174.600 0.050 0.000 1.274 144 S CA -0.449 57.781 58.200 0.050 0.000 1.023 144 S CB 1.919 65.143 63.200 0.040 0.000 0.962 144 S HN 0.924 nan 8.310 nan 0.000 0.523 145 R N 0.298 120.818 120.500 0.034 0.000 2.105 145 R HA -0.080 4.261 4.340 0.001 0.000 0.239 145 R C 1.500 177.818 176.300 0.030 0.000 1.135 145 R CA 1.184 57.303 56.100 0.032 0.000 0.967 145 R CB -0.505 29.808 30.300 0.023 0.000 0.861 145 R HN 0.681 nan 8.270 nan 0.000 0.442 146 L N 1.182 122.419 121.223 0.024 0.000 2.012 146 L HA -0.186 4.155 4.340 0.001 0.000 0.210 146 L C 2.367 179.247 176.870 0.017 0.000 1.073 146 L CA 1.749 56.599 54.840 0.016 0.000 0.748 146 L CB -1.206 40.858 42.059 0.010 0.000 0.891 146 L HN 0.272 nan 8.230 nan 0.000 0.431 147 Q N -1.236 118.582 119.800 0.029 0.000 2.124 147 Q HA -0.169 4.171 4.340 0.001 0.000 0.202 147 Q C 2.293 178.318 176.000 0.042 0.000 0.977 147 Q CA 1.665 57.485 55.803 0.029 0.000 0.850 147 Q CB -0.165 28.615 28.738 0.070 0.000 0.901 147 Q HN 0.561 nan 8.270 nan 0.000 0.429 148 A N 1.159 124.019 122.820 0.067 0.000 1.873 148 A HA -0.228 4.092 4.320 0.001 0.000 0.215 148 A C 1.821 179.428 177.584 0.038 0.000 1.186 148 A CA 1.487 53.566 52.037 0.071 0.000 0.616 148 A CB -0.436 18.607 19.000 0.072 0.000 0.823 148 A HN 0.327 nan 8.150 nan 0.000 0.442 149 E N -0.214 120.001 120.200 0.026 0.000 2.058 149 E HA -0.161 4.190 4.350 0.001 0.000 0.194 149 E C 2.322 178.922 176.600 0.001 0.000 0.997 149 E CA 1.084 57.492 56.400 0.013 0.000 0.801 149 E CB -0.312 29.395 29.700 0.011 0.000 0.746 149 E HN 0.613 nan 8.360 nan 0.000 0.450 150 A N 1.113 123.930 122.820 -0.005 0.000 1.902 150 A HA -0.166 4.155 4.320 0.001 0.000 0.217 150 A C 2.168 179.735 177.584 -0.027 0.000 1.181 150 A CA 1.066 53.092 52.037 -0.018 0.000 0.623 150 A CB -0.510 18.474 19.000 -0.027 0.000 0.818 150 A HN 0.221 nan 8.150 nan 0.000 0.443 151 L N -0.276 120.929 121.223 -0.029 0.000 2.056 151 L HA -0.071 4.269 4.340 0.001 0.000 0.207 151 L C 2.281 179.138 176.870 -0.022 0.000 1.078 151 L CA 1.472 56.289 54.840 -0.039 0.000 0.749 151 L CB -0.462 41.574 42.059 -0.039 0.000 0.901 151 L HN 0.406 nan 8.230 nan 0.000 0.433 152 L N -1.437 119.782 121.223 -0.006 0.000 1.990 152 L HA -0.268 4.073 4.340 0.001 0.000 0.213 152 L C 2.503 179.363 176.870 -0.018 0.000 1.072 152 L CA 1.024 55.859 54.840 -0.008 0.000 0.755 152 L CB -0.687 41.372 42.059 -0.000 0.000 0.889 152 L HN 0.320 nan 8.230 nan 0.000 0.432 153 L N 0.175 121.389 121.223 -0.016 0.000 1.989 153 L HA -0.271 4.069 4.340 0.001 0.000 0.211 153 L C 2.514 179.374 176.870 -0.016 0.000 1.071 153 L CA 2.014 56.844 54.840 -0.018 0.000 0.749 153 L CB -0.983 41.067 42.059 -0.015 0.000 0.890 153 L HN 0.347 nan 8.230 nan 0.000 0.431 154 E N -1.058 119.131 120.200 -0.019 0.000 2.051 154 E HA -0.183 4.167 4.350 0.001 0.000 0.192 154 E C 2.168 178.769 176.600 0.002 0.000 0.991 154 E CA 1.681 58.072 56.400 -0.014 0.000 0.799 154 E CB 0.044 29.722 29.700 -0.037 0.000 0.748 154 E HN 0.273 nan 8.360 nan 0.000 0.449 155 V N 0.215 120.118 119.914 -0.018 0.000 2.343 155 V HA -0.240 3.881 4.120 0.001 0.000 0.247 155 V C 2.398 178.498 176.094 0.010 0.000 1.051 155 V CA 1.787 64.082 62.300 -0.008 0.000 1.036 155 V CB -0.560 31.243 31.823 -0.034 0.000 0.654 155 V HN 0.266 nan 8.190 nan 0.000 0.451 156 S N -0.381 115.303 115.700 -0.026 0.000 2.365 156 S HA -0.292 4.178 4.470 0.001 0.000 0.225 156 S C 2.465 177.032 174.600 -0.055 0.000 1.039 156 S CA 2.326 60.489 58.200 -0.060 0.000 1.033 156 S CB -0.414 62.754 63.200 -0.053 0.000 0.887 156 S HN 0.723 nan 8.310 nan 0.000 0.447 157 R N 0.197 120.688 120.500 -0.015 0.000 2.073 157 R HA -0.070 4.270 4.340 0.001 0.000 0.234 157 R C 1.992 178.298 176.300 0.009 0.000 1.134 157 R CA 2.066 58.161 56.100 -0.008 0.000 0.952 157 R CB -1.903 28.402 30.300 0.008 0.000 0.850 157 R HN 0.661 nan 8.270 nan 0.000 0.433 158 Y N 2.086 122.342 120.300 -0.074 0.000 2.165 158 Y HA -0.239 4.312 4.550 0.001 0.000 0.286 158 Y C 2.583 178.425 175.900 -0.097 0.000 1.155 158 Y CA 2.562 60.621 58.100 -0.069 0.000 1.164 158 Y CB -0.354 38.069 38.460 -0.061 0.000 0.978 158 Y HN 0.336 nan 8.280 nan 0.000 0.513 159 T N -0.961 113.559 114.554 -0.057 0.000 2.674 159 T HA -0.283 4.068 4.350 0.001 0.000 0.265 159 T C 2.046 176.596 174.700 -0.251 0.000 1.039 159 T CA 1.621 63.562 62.100 -0.265 0.000 1.150 159 T CB -1.185 67.444 68.868 -0.397 0.000 0.864 159 T HN 0.546 nan 8.240 nan 0.000 0.427 160 C N 1.874 121.069 119.300 -0.176 0.000 2.422 160 C HA -0.048 4.412 4.460 0.001 0.000 0.279 160 C C 3.030 177.982 174.990 -0.063 0.000 1.305 160 C CA 1.101 60.061 59.018 -0.097 0.000 1.757 160 C CB -1.498 26.188 27.740 -0.090 0.000 1.962 160 C HN 0.791 nan 8.230 nan 0.000 0.499 161 D N -0.214 120.121 120.400 -0.110 0.000 2.117 161 D HA -0.112 4.529 4.640 0.001 0.000 0.197 161 D C 1.873 178.096 176.300 -0.128 0.000 0.987 161 D CA 1.514 55.442 54.000 -0.121 0.000 0.829 161 D CB -0.543 40.165 40.800 -0.154 0.000 0.961 161 D HN 0.579 nan 8.370 nan 0.000 0.460 162 L N -0.002 121.120 121.223 -0.169 0.000 2.079 162 L HA -0.044 4.296 4.340 0.001 0.000 0.210 162 L C 3.372 180.244 176.870 0.003 0.000 1.081 162 L CA 1.107 55.885 54.840 -0.103 0.000 0.752 162 L CB -0.411 41.611 42.059 -0.062 0.000 0.896 162 L HN 0.367 nan 8.230 nan 0.000 0.433 163 A N -0.565 122.311 122.820 0.094 0.000 1.917 163 A HA -0.299 4.021 4.320 0.001 0.000 0.219 163 A C 2.244 179.830 177.584 0.004 0.000 1.182 163 A CA 1.758 53.842 52.037 0.079 0.000 0.633 163 A CB -0.591 18.475 19.000 0.109 0.000 0.819 163 A HN 0.475 nan 8.150 nan 0.000 0.448 164 Q N -1.437 118.356 119.800 -0.011 0.000 2.439 164 Q HA -0.150 4.190 4.340 0.001 0.000 0.211 164 Q C 1.751 177.735 176.000 -0.026 0.000 0.978 164 Q CA 1.253 57.043 55.803 -0.021 0.000 0.897 164 Q CB -0.182 28.539 28.738 -0.028 0.000 0.956 164 Q HN 0.698 nan 8.270 nan 0.000 0.483 165 R N -0.682 119.798 120.500 -0.032 0.000 2.586 165 R HA 0.306 4.647 4.340 0.001 0.000 0.336 165 R C 1.060 177.339 176.300 -0.035 0.000 1.060 165 R CA 0.789 56.871 56.100 -0.031 0.000 1.079 165 R CB -0.220 30.062 30.300 -0.031 0.000 1.317 165 R HN 0.381 nan 8.270 nan 0.000 0.568 166 G N -0.922 107.853 108.800 -0.042 0.000 2.194 166 G HA2 -0.211 3.750 3.960 0.001 0.000 0.236 166 G HA3 -0.211 3.750 3.960 0.001 0.000 0.236 166 G C 0.369 175.213 174.900 -0.093 0.000 0.987 166 G CA 0.081 45.148 45.100 -0.055 0.000 0.635 166 G HN 0.708 nan 8.290 nan 0.000 0.520 167 V N 1.992 121.831 119.914 -0.126 0.000 2.572 167 V HA 0.467 4.587 4.120 0.001 0.000 0.291 167 V C 1.635 177.539 176.094 -0.316 0.000 1.039 167 V CA 1.510 63.654 62.300 -0.261 0.000 1.055 167 V CB 1.314 32.915 31.823 -0.370 0.000 0.969 167 V HN 0.835 nan 8.190 nan 0.000 0.482 168 T N 1.716 116.068 114.554 -0.338 0.000 3.004 168 T HA 0.336 4.687 4.350 0.001 0.000 0.266 168 T C -0.259 174.269 174.700 -0.286 0.000 0.986 168 T CA -0.084 61.872 62.100 -0.241 0.000 0.902 168 T CB 0.260 69.057 68.868 -0.118 0.000 1.118 168 T HN 0.310 nan 8.240 nan 0.000 0.522 169 L N 1.261 122.212 121.223 -0.454 0.000 2.476 169 L HA 0.752 5.092 4.340 0.001 0.000 0.269 169 L C -2.003 174.608 176.870 -0.432 0.000 0.965 169 L CA -1.219 53.441 54.840 -0.300 0.000 0.845 169 L CB 1.382 43.371 42.059 -0.116 0.000 1.259 169 L HN 0.111 nan 8.230 nan 0.000 0.403 170 F N 2.565 122.533 119.950 0.030 0.000 2.483 170 F HA 0.884 5.411 4.527 0.001 0.000 0.329 170 F C 0.993 176.825 175.800 0.053 0.000 1.064 170 F CA -0.385 57.634 58.000 0.032 0.000 0.986 170 F CB 2.237 41.247 39.000 0.017 0.000 1.218 170 F HN 0.585 nan 8.300 nan 0.000 0.484 171 G N 0.435 109.394 108.800 0.264 0.000 2.571 171 G HA2 0.585 4.546 3.960 0.001 0.000 0.304 171 G HA3 0.585 4.546 3.960 0.001 0.000 0.304 171 G C -2.204 172.801 174.900 0.175 0.000 1.314 171 G CA -0.820 44.391 45.100 0.184 0.000 0.975 171 G HN 0.602 nan 8.290 nan 0.000 0.485 172 V N 0.653 120.649 119.914 0.136 0.000 2.680 172 V HA 0.980 5.101 4.120 0.001 0.000 0.309 172 V C 0.340 176.486 176.094 0.088 0.000 1.052 172 V CA 0.440 62.803 62.300 0.105 0.000 0.908 172 V CB 1.828 33.699 31.823 0.080 0.000 1.001 172 V HN 1.328 nan 8.190 nan 0.000 0.431 173 G N 4.353 113.199 108.800 0.077 0.000 2.682 173 G HA2 0.790 4.751 3.960 0.001 0.000 0.290 173 G HA3 0.790 4.751 3.960 0.001 0.000 0.290 173 G C -1.656 173.280 174.900 0.059 0.000 1.425 173 G CA -0.423 44.717 45.100 0.066 0.000 0.807 173 G HN 0.871 nan 8.290 nan 0.000 0.482 174 E N -1.507 118.727 120.200 0.057 0.000 2.456 174 E HA 0.813 5.164 4.350 0.001 0.000 0.276 174 E C -1.669 174.970 176.600 0.066 0.000 0.981 174 E CA -1.127 55.311 56.400 0.063 0.000 0.814 174 E CB 2.288 32.029 29.700 0.069 0.000 1.382 174 E HN 0.866 nan 8.360 nan 0.000 0.459 175 L N -0.230 121.040 121.223 0.078 0.000 2.639 175 L HA 0.780 5.120 4.340 0.001 0.000 0.264 175 L C -1.301 175.634 176.870 0.108 0.000 0.948 175 L CA 0.502 55.388 54.840 0.077 0.000 0.912 175 L CB 1.934 44.027 42.059 0.057 0.000 1.294 175 L HN 0.916 nan 8.230 nan 0.000 0.412 176 G N 5.560 114.440 108.800 0.133 0.000 2.020 176 G HA2 0.392 4.353 3.960 0.001 0.000 0.304 176 G HA3 0.392 4.353 3.960 0.001 0.000 0.304 176 G C -0.999 174.014 174.900 0.187 0.000 1.500 176 G CA -0.853 44.374 45.100 0.211 0.000 1.120 176 G HN 0.279 nan 8.290 nan 0.000 0.555 177 M N 1.657 121.364 119.600 0.179 0.000 2.251 177 M HA 0.355 4.835 4.480 0.001 0.000 0.343 177 M C 1.454 177.904 176.300 0.249 0.000 1.245 177 M CA 1.167 56.593 55.300 0.210 0.000 1.061 177 M CB 0.160 32.897 32.600 0.228 0.000 1.723 177 M HN 1.926 nan 8.290 nan 0.000 0.449 178 A N 2.970 125.887 122.820 0.163 0.000 3.383 178 A HA -0.254 4.066 4.320 0.001 0.000 0.264 178 A C 1.230 178.690 177.584 -0.207 0.000 1.154 178 A CA 1.239 53.297 52.037 0.035 0.000 1.179 178 A CB -2.335 16.764 19.000 0.165 0.000 1.133 178 A HN 0.932 nan 8.150 nan 0.000 0.933 179 N N 1.116 119.635 118.700 -0.301 0.000 2.443 179 N HA -0.117 4.624 4.740 0.001 0.000 0.184 179 N C 1.234 176.641 175.510 -0.171 0.000 1.037 179 N CA 2.461 55.236 53.050 -0.458 0.000 0.896 179 N CB -1.586 36.722 38.487 -0.299 0.000 0.959 179 N HN 1.167 nan 8.380 nan 0.000 0.442 180 T N -4.845 109.680 114.554 -0.048 0.000 3.072 180 T HA 0.015 4.365 4.350 0.001 0.000 0.266 180 T C 1.579 176.318 174.700 0.065 0.000 1.127 180 T CA 1.147 63.293 62.100 0.077 0.000 1.107 180 T CB -0.708 68.213 68.868 0.088 0.000 0.910 180 T HN 0.122 nan 8.240 nan 0.000 0.513 181 T N 2.904 117.440 114.554 -0.030 0.000 2.698 181 T HA 0.034 4.385 4.350 0.001 0.000 0.260 181 T C -0.503 174.187 174.700 -0.017 0.000 1.044 181 T CA 1.178 63.263 62.100 -0.026 0.000 1.149 181 T CB -1.104 67.731 68.868 -0.056 0.000 0.864 181 T HN 0.401 nan 8.240 nan 0.000 0.419 182 P HA 0.037 nan 4.420 nan 0.000 0.218 182 P C 1.362 178.652 177.300 -0.016 0.000 1.149 182 P CA 1.116 64.196 63.100 -0.033 0.000 0.817 182 P CB -0.210 31.475 31.700 -0.025 0.000 0.785 183 A N 0.704 123.518 122.820 -0.010 0.000 1.877 183 A HA -0.080 4.240 4.320 0.001 0.000 0.216 183 A C 2.472 180.074 177.584 0.029 0.000 1.186 183 A CA 2.249 54.255 52.037 -0.052 0.000 0.620 183 A CB -1.557 17.378 19.000 -0.108 0.000 0.822 183 A HN 0.216 nan 8.150 nan 0.000 0.443 184 A N -0.166 122.781 122.820 0.212 0.000 1.933 184 A HA 0.163 4.484 4.320 0.001 0.000 0.218 184 A C 2.504 180.143 177.584 0.090 0.000 1.175 184 A CA 2.084 54.271 52.037 0.249 0.000 0.628 184 A CB -1.023 18.095 19.000 0.197 0.000 0.814 184 A HN 1.059 nan 8.150 nan 0.000 0.444 185 A N -0.166 122.671 122.820 0.028 0.000 1.883 185 A HA -0.187 4.134 4.320 0.001 0.000 0.217 185 A C 2.286 179.829 177.584 -0.069 0.000 1.186 185 A CA 1.981 54.002 52.037 -0.025 0.000 0.624 185 A CB -0.610 18.366 19.000 -0.040 0.000 0.822 185 A HN 0.535 nan 8.150 nan 0.000 0.444 186 M N -0.710 118.850 119.600 -0.067 0.000 2.080 186 M HA -0.149 4.332 4.480 0.001 0.000 0.260 186 M C 2.199 178.480 176.300 -0.032 0.000 1.068 186 M CA 1.568 56.801 55.300 -0.112 0.000 1.109 186 M CB -0.845 31.772 32.600 0.029 0.000 1.342 186 M HN 0.261 nan 8.290 nan 0.000 0.405 187 V N 0.051 119.986 119.914 0.036 0.000 2.287 187 V HA -0.287 3.834 4.120 0.001 0.000 0.248 187 V C 2.633 178.738 176.094 0.019 0.000 1.053 187 V CA 2.288 64.629 62.300 0.068 0.000 1.027 187 V CB -0.879 31.002 31.823 0.096 0.000 0.646 187 V HN 0.560 nan 8.190 nan 0.000 0.447 188 S N -0.455 115.246 115.700 0.002 0.000 2.365 188 S HA -0.206 4.265 4.470 0.001 0.000 0.225 188 S C 1.970 176.529 174.600 -0.069 0.000 1.039 188 S CA 2.210 60.394 58.200 -0.027 0.000 1.033 188 S CB -0.299 62.889 63.200 -0.020 0.000 0.887 188 S HN 0.322 nan 8.310 nan 0.000 0.447 189 V N 0.803 120.636 119.914 -0.135 0.000 2.307 189 V HA -0.077 4.044 4.120 0.001 0.000 0.245 189 V C 2.198 178.180 176.094 -0.187 0.000 1.045 189 V CA 1.951 64.120 62.300 -0.218 0.000 1.024 189 V CB -0.908 30.693 31.823 -0.371 0.000 0.651 189 V HN 0.497 nan 8.190 nan 0.000 0.449 190 F N 1.126 121.040 119.950 -0.059 0.000 2.234 190 F HA -0.110 4.417 4.527 0.001 0.000 0.299 190 F C 2.624 178.364 175.800 -0.099 0.000 1.087 190 F CA 1.681 59.645 58.000 -0.061 0.000 1.340 190 F CB -1.082 37.882 39.000 -0.060 0.000 1.031 190 F HN 0.338 nan 8.300 nan 0.000 0.500 191 T N -3.905 110.636 114.554 -0.020 0.000 3.044 191 T HA 0.352 4.703 4.350 0.001 0.000 0.250 191 T C 1.706 176.343 174.700 -0.106 0.000 1.081 191 T CA 0.523 62.453 62.100 -0.283 0.000 1.040 191 T CB -0.054 68.385 68.868 -0.716 0.000 0.962 191 T HN 0.404 nan 8.240 nan 0.000 0.506 192 G N 1.133 109.907 108.800 -0.044 0.000 2.176 192 G HA2 -0.228 3.733 3.960 0.001 0.000 0.252 192 G HA3 -0.228 3.733 3.960 0.001 0.000 0.252 192 G C 0.042 174.935 174.900 -0.011 0.000 1.024 192 G CA 0.178 45.270 45.100 -0.012 0.000 0.755 192 G HN 0.736 nan 8.290 nan 0.000 0.507 193 S N -0.547 115.134 115.700 -0.032 0.000 2.616 193 S HA 0.514 4.984 4.470 0.001 0.000 0.277 193 S C 0.088 174.685 174.600 -0.005 0.000 1.234 193 S CA -0.358 57.837 58.200 -0.010 0.000 1.028 193 S CB 1.720 64.914 63.200 -0.010 0.000 0.988 193 S HN 0.480 nan 8.310 nan 0.000 0.522 194 D N 0.696 121.098 120.400 0.003 0.000 2.372 194 D HA 0.439 5.080 4.640 0.001 0.000 0.243 194 D C 1.073 177.375 176.300 0.002 0.000 1.121 194 D CA 0.092 54.092 54.000 -0.000 0.000 0.898 194 D CB 0.874 41.675 40.800 0.001 0.000 1.202 194 D HN 0.446 nan 8.370 nan 0.000 0.428 195 A N 3.667 126.485 122.820 -0.003 0.000 1.903 195 A HA -0.253 4.068 4.320 0.001 0.000 0.219 195 A C 2.238 179.821 177.584 -0.001 0.000 1.191 195 A CA 2.932 54.968 52.037 -0.000 0.000 0.638 195 A CB -1.469 17.526 19.000 -0.008 0.000 0.823 195 A HN 0.700 nan 8.150 nan 0.000 0.451 196 K N -0.079 120.318 120.400 -0.005 0.000 2.113 196 K HA -0.213 4.108 4.320 0.001 0.000 0.208 196 K C 1.753 178.349 176.600 -0.006 0.000 1.047 196 K CA 2.022 58.303 56.287 -0.009 0.000 0.928 196 K CB -0.908 31.587 32.500 -0.008 0.000 0.716 196 K HN 0.798 nan 8.250 nan 0.000 0.446 197 E N -0.099 120.103 120.200 0.003 0.000 2.204 197 E HA -0.078 4.273 4.350 0.001 0.000 0.194 197 E C 1.842 178.450 176.600 0.013 0.000 0.989 197 E CA 1.449 57.855 56.400 0.011 0.000 0.824 197 E CB 0.086 29.799 29.700 0.021 0.000 0.756 197 E HN 0.582 nan 8.360 nan 0.000 0.477 198 V N -2.615 117.311 119.914 0.019 0.000 3.528 198 V HA 0.189 4.310 4.120 0.001 0.000 0.294 198 V C 0.618 176.703 176.094 -0.015 0.000 1.404 198 V CA -0.419 61.904 62.300 0.038 0.000 1.065 198 V CB 0.523 32.421 31.823 0.125 0.000 0.904 198 V HN -0.180 nan 8.190 nan 0.000 0.435 199 V N 2.628 122.525 119.914 -0.029 0.000 2.432 199 V HA 0.748 4.868 4.120 0.001 0.000 0.271 199 V C 1.087 177.116 176.094 -0.108 0.000 1.046 199 V CA 0.775 63.042 62.300 -0.055 0.000 0.945 199 V CB 0.460 32.265 31.823 -0.030 0.000 0.992 199 V HN 0.538 nan 8.190 nan 0.000 0.471 200 G N 3.307 112.005 108.800 -0.171 0.000 2.887 200 G HA2 0.533 4.493 3.960 0.001 0.000 0.277 200 G HA3 0.533 4.493 3.960 0.001 0.000 0.277 200 G C 0.610 175.442 174.900 -0.113 0.000 1.346 200 G CA -0.507 44.490 45.100 -0.170 0.000 1.058 200 G HN 0.846 nan 8.290 nan 0.000 0.535 201 I N -1.710 118.804 120.570 -0.094 0.000 3.428 201 I HA 0.328 4.499 4.170 0.001 0.000 0.286 201 I C 1.478 177.563 176.117 -0.053 0.000 1.287 201 I CA 0.691 61.953 61.300 -0.063 0.000 1.396 201 I CB -0.522 37.450 38.000 -0.046 0.000 1.062 201 I HN 0.904 nan 8.210 nan 0.000 0.471 202 G N 1.882 110.642 108.800 -0.065 0.000 2.634 202 G HA2 -0.385 3.575 3.960 0.001 0.000 0.309 202 G HA3 -0.385 3.575 3.960 0.001 0.000 0.309 202 G C 0.448 175.341 174.900 -0.011 0.000 1.265 202 G CA 0.542 45.622 45.100 -0.033 0.000 0.998 202 G HN 1.158 nan 8.290 nan 0.000 0.551 203 A N 0.508 123.331 122.820 0.004 0.000 3.015 203 A HA 0.550 4.870 4.320 0.001 0.000 0.293 203 A C 0.971 178.560 177.584 0.008 0.000 1.572 203 A CA 0.900 52.947 52.037 0.016 0.000 1.274 203 A CB -0.861 18.160 19.000 0.035 0.000 1.156 203 A HN 1.557 nan 8.150 nan 0.000 0.562 204 N N -0.727 117.972 118.700 -0.001 0.000 2.783 204 N HA -0.145 4.595 4.740 0.001 0.000 0.247 204 N C -0.422 175.080 175.510 -0.014 0.000 1.089 204 N CA 0.695 53.742 53.050 -0.005 0.000 0.690 204 N CB -1.447 37.043 38.487 0.005 0.000 0.991 204 N HN 0.630 nan 8.380 nan 0.000 0.552 205 L N 1.415 122.623 121.223 -0.025 0.000 2.410 205 L HA 0.338 4.679 4.340 0.001 0.000 0.273 205 L C -1.660 175.189 176.870 -0.034 0.000 1.144 205 L CA -0.884 53.934 54.840 -0.037 0.000 0.863 205 L CB 0.247 42.275 42.059 -0.050 0.000 1.140 205 L HN -0.033 nan 8.230 nan 0.000 0.463 206 P HA 0.130 nan 4.420 nan 0.000 0.266 206 P C -2.170 175.111 177.300 -0.032 0.000 1.195 206 P CA -0.691 62.392 63.100 -0.029 0.000 0.768 206 P CB -0.214 31.470 31.700 -0.028 0.000 0.838 207 P HA -0.274 nan 4.420 nan 0.000 0.217 207 P C 1.875 179.158 177.300 -0.028 0.000 1.148 207 P CA 2.301 65.385 63.100 -0.027 0.000 0.834 207 P CB -0.264 31.423 31.700 -0.022 0.000 0.783 208 S N -0.539 115.145 115.700 -0.027 0.000 2.356 208 S HA -0.134 4.336 4.470 0.001 0.000 0.223 208 S C 2.327 176.906 174.600 -0.034 0.000 1.032 208 S CA 2.209 60.392 58.200 -0.028 0.000 1.005 208 S CB -1.342 61.842 63.200 -0.026 0.000 0.867 208 S HN 0.466 nan 8.310 nan 0.000 0.449 209 R N 1.258 121.733 120.500 -0.041 0.000 2.377 209 R HA 0.255 4.596 4.340 0.001 0.000 0.207 209 R C 2.062 178.330 176.300 -0.053 0.000 1.075 209 R CA 1.238 57.306 56.100 -0.053 0.000 1.035 209 R CB -1.435 28.827 30.300 -0.064 0.000 0.857 209 R HN 0.696 nan 8.270 nan 0.000 0.475 210 I N 1.364 121.907 120.570 -0.045 0.000 2.179 210 I HA -0.232 3.938 4.170 0.001 0.000 0.242 210 I C 1.372 177.464 176.117 -0.041 0.000 1.088 210 I CA 1.614 62.887 61.300 -0.044 0.000 1.357 210 I CB -0.930 37.046 38.000 -0.040 0.000 1.051 210 I HN 0.297 nan 8.210 nan 0.000 0.409 211 D N 0.900 121.278 120.400 -0.036 0.000 2.133 211 D HA -0.245 4.395 4.640 0.001 0.000 0.195 211 D C 1.887 178.166 176.300 -0.036 0.000 0.997 211 D CA 1.620 55.601 54.000 -0.032 0.000 0.840 211 D CB -0.529 40.254 40.800 -0.028 0.000 0.947 211 D HN 0.369 nan 8.370 nan 0.000 0.452 212 N N 0.875 119.550 118.700 -0.042 0.000 2.166 212 N HA -0.164 4.577 4.740 0.001 0.000 0.186 212 N C 1.555 177.034 175.510 -0.051 0.000 1.019 212 N CA 1.238 54.259 53.050 -0.047 0.000 0.856 212 N CB 0.016 38.469 38.487 -0.057 0.000 0.993 212 N HN 0.047 nan 8.380 nan 0.000 0.426 213 K N -0.269 120.098 120.400 -0.055 0.000 2.057 213 K HA -0.072 4.248 4.320 0.001 0.000 0.207 213 K C 1.669 178.245 176.600 -0.040 0.000 1.049 213 K CA 1.204 57.459 56.287 -0.054 0.000 0.931 213 K CB -0.080 32.385 32.500 -0.058 0.000 0.714 213 K HN 0.043 nan 8.250 nan 0.000 0.440 214 V N 1.459 121.352 119.914 -0.035 0.000 2.343 214 V HA -0.251 3.870 4.120 0.001 0.000 0.247 214 V C 2.447 178.526 176.094 -0.026 0.000 1.051 214 V CA 2.502 64.785 62.300 -0.027 0.000 1.036 214 V CB -1.012 30.797 31.823 -0.024 0.000 0.654 214 V HN 0.647 nan 8.190 nan 0.000 0.451 215 D N -0.464 119.920 120.400 -0.028 0.000 2.117 215 D HA -0.169 4.471 4.640 0.001 0.000 0.197 215 D C 2.127 178.411 176.300 -0.027 0.000 0.987 215 D CA 1.762 55.746 54.000 -0.026 0.000 0.829 215 D CB -0.476 40.308 40.800 -0.027 0.000 0.961 215 D HN 0.280 nan 8.370 nan 0.000 0.460 216 V N 0.564 120.459 119.914 -0.032 0.000 2.343 216 V HA -0.204 3.916 4.120 0.001 0.000 0.247 216 V C 2.967 179.045 176.094 -0.027 0.000 1.051 216 V CA 1.585 63.866 62.300 -0.031 0.000 1.036 216 V CB -0.226 31.574 31.823 -0.040 0.000 0.654 216 V HN 0.529 nan 8.190 nan 0.000 0.451 217 V N -0.034 119.864 119.914 -0.026 0.000 2.295 217 V HA -0.266 3.855 4.120 0.001 0.000 0.246 217 V C 2.590 178.668 176.094 -0.026 0.000 1.049 217 V CA 2.134 64.420 62.300 -0.023 0.000 1.024 217 V CB -0.826 30.988 31.823 -0.015 0.000 0.648 217 V HN 0.467 nan 8.190 nan 0.000 0.447 218 R N -0.219 120.267 120.500 -0.024 0.000 2.083 218 R HA -0.171 4.170 4.340 0.001 0.000 0.237 218 R C 2.558 178.844 176.300 -0.025 0.000 1.137 218 R CA 1.717 57.803 56.100 -0.024 0.000 0.951 218 R CB -0.406 29.882 30.300 -0.020 0.000 0.851 218 R HN 0.441 nan 8.270 nan 0.000 0.434 219 R N 0.307 120.793 120.500 -0.023 0.000 2.091 219 R HA -0.119 4.221 4.340 0.001 0.000 0.238 219 R C 2.387 178.673 176.300 -0.024 0.000 1.136 219 R CA 1.533 57.620 56.100 -0.022 0.000 0.959 219 R CB -0.420 29.868 30.300 -0.020 0.000 0.856 219 R HN 0.244 nan 8.270 nan 0.000 0.437 220 A N 0.929 123.733 122.820 -0.026 0.000 1.908 220 A HA -0.183 4.138 4.320 0.001 0.000 0.218 220 A C 2.126 179.689 177.584 -0.036 0.000 1.181 220 A CA 1.470 53.489 52.037 -0.029 0.000 0.627 220 A CB -0.536 18.446 19.000 -0.030 0.000 0.818 220 A HN 0.229 nan 8.150 nan 0.000 0.445 221 I N -0.472 120.075 120.570 -0.040 0.000 2.202 221 I HA -0.221 3.950 4.170 0.001 0.000 0.242 221 I C 2.990 179.084 176.117 -0.039 0.000 1.091 221 I CA 0.953 62.224 61.300 -0.048 0.000 1.368 221 I CB -0.439 37.529 38.000 -0.053 0.000 1.058 221 I HN 0.339 nan 8.210 nan 0.000 0.410 222 A N 1.109 123.911 122.820 -0.031 0.000 1.883 222 A HA -0.209 4.112 4.320 0.001 0.000 0.217 222 A C 2.302 179.872 177.584 -0.023 0.000 1.186 222 A CA 1.776 53.798 52.037 -0.025 0.000 0.624 222 A CB -0.916 18.072 19.000 -0.020 0.000 0.822 222 A HN 0.353 nan 8.150 nan 0.000 0.444 223 I N 0.096 120.653 120.570 -0.022 0.000 2.226 223 I HA -0.237 3.933 4.170 0.001 0.000 0.245 223 I C 2.090 178.195 176.117 -0.020 0.000 1.100 223 I CA 1.319 62.608 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 0.360 nan 8.210 nan 0.000 0.413 224 N N -0.068 118.617 118.700 -0.026 0.000 2.395 224 N HA -0.066 4.674 4.740 0.001 0.000 0.175 224 N C -0.013 175.478 175.510 -0.032 0.000 1.029 224 N CA 0.357 53.390 53.050 -0.028 0.000 0.897 224 N CB 0.173 38.640 38.487 -0.034 0.000 0.991 224 N HN 0.207 nan 8.380 nan 0.000 0.441 225 Q N 0.074 119.852 119.800 -0.037 0.000 2.452 225 Q HA -0.112 4.228 4.340 0.001 0.000 0.318 225 Q C -2.440 173.533 176.000 -0.046 0.000 1.386 225 Q CA 0.444 56.225 55.803 -0.038 0.000 0.872 225 Q CB -1.756 26.966 28.738 -0.026 0.000 1.151 225 Q HN 0.417 nan 8.270 nan 0.000 0.417 226 P HA 0.076 nan 4.420 nan 0.000 0.271 226 P C 0.060 177.310 177.300 -0.083 0.000 1.216 226 P CA -0.129 62.922 63.100 -0.081 0.000 0.776 226 P CB 0.589 32.212 31.700 -0.128 0.000 0.881 227 N N 4.022 122.685 118.700 -0.061 0.000 2.420 227 N HA 0.156 4.897 4.740 0.001 0.000 0.249 227 N C -1.685 173.798 175.510 -0.045 0.000 1.033 227 N CA -2.510 50.515 53.050 -0.040 0.000 0.944 227 N CB 0.375 38.855 38.487 -0.011 0.000 1.113 227 N HN 0.125 nan 8.380 nan 0.000 0.502 228 P HA -0.135 nan 4.420 nan 0.000 0.221 228 P C 0.875 178.247 177.300 0.121 0.000 1.145 228 P CA 1.342 64.423 63.100 -0.032 0.000 0.795 228 P CB 0.116 31.806 31.700 -0.017 0.000 0.775 229 R N -0.212 120.337 120.500 0.082 0.000 2.310 229 R HA 0.055 4.395 4.340 0.001 0.000 0.202 229 R C 0.631 176.993 176.300 0.103 0.000 0.933 229 R CA 0.741 56.900 56.100 0.099 0.000 1.054 229 R CB -1.160 29.176 30.300 0.060 0.000 0.985 229 R HN 0.118 nan 8.270 nan 0.000 0.489 230 D N -0.957 119.506 120.400 0.106 0.000 2.438 230 D HA 0.303 4.943 4.640 0.001 0.000 0.257 230 D C 1.320 177.709 176.300 0.148 0.000 1.148 230 D CA -0.040 54.018 54.000 0.096 0.000 0.902 230 D CB 0.872 41.703 40.800 0.051 0.000 1.062 230 D HN 0.072 nan 8.370 nan 0.000 0.518 231 G N 2.926 111.855 108.800 0.214 0.000 2.469 231 G HA2 -0.247 3.714 3.960 0.001 0.000 0.219 231 G HA3 -0.247 3.714 3.960 0.001 0.000 0.219 231 G C 1.570 176.586 174.900 0.194 0.000 1.150 231 G CA 0.572 45.855 45.100 0.304 0.000 0.763 231 G HN 0.605 nan 8.290 nan 0.000 0.561 232 I N 0.559 121.194 120.570 0.109 0.000 2.394 232 I HA -0.093 4.078 4.170 0.001 0.000 0.251 232 I C 2.345 178.497 176.117 0.058 0.000 1.136 232 I CA 1.341 62.685 61.300 0.075 0.000 1.425 232 I CB -0.212 37.819 38.000 0.050 0.000 1.079 232 I HN 0.145 nan 8.210 nan 0.000 0.425 233 D N 0.766 121.196 120.400 0.049 0.000 2.117 233 D HA -0.137 4.503 4.640 0.001 0.000 0.198 233 D C 2.169 178.465 176.300 -0.007 0.000 0.982 233 D CA 1.082 55.092 54.000 0.018 0.000 0.828 233 D CB 0.214 41.019 40.800 0.008 0.000 0.967 233 D HN 0.040 nan 8.370 nan 0.000 0.464 234 V N 0.433 120.336 119.914 -0.017 0.000 2.270 234 V HA -0.202 3.919 4.120 0.001 0.000 0.245 234 V C 2.678 178.747 176.094 -0.041 0.000 1.043 234 V CA 1.257 63.492 62.300 -0.107 0.000 1.014 234 V CB -0.589 31.032 31.823 -0.336 0.000 0.645 234 V HN 0.299 nan 8.190 nan 0.000 0.447 235 L N 0.925 122.176 121.223 0.046 0.000 2.013 235 L HA -0.234 4.106 4.340 0.001 0.000 0.212 235 L C 2.756 179.643 176.870 0.028 0.000 1.073 235 L CA 2.187 57.062 54.840 0.058 0.000 0.753 235 L CB -0.668 41.444 42.059 0.088 0.000 0.890 235 L HN 0.593 nan 8.230 nan 0.000 0.432 236 S N -1.060 114.657 115.700 0.027 0.000 2.402 236 S HA -0.163 4.307 4.470 0.001 0.000 0.229 236 S C 1.913 176.512 174.600 -0.003 0.000 1.021 236 S CA 0.814 59.028 58.200 0.023 0.000 0.974 236 S CB -0.101 63.119 63.200 0.033 0.000 0.800 236 S HN 0.369 nan 8.310 nan 0.000 0.484 237 K N 0.341 120.731 120.400 -0.017 0.000 2.029 237 K HA 0.212 4.532 4.320 0.001 0.000 0.205 237 K C 1.231 177.807 176.600 -0.039 0.000 1.042 237 K CA 1.205 57.474 56.287 -0.029 0.000 0.949 237 K CB 0.052 32.529 32.500 -0.038 0.000 0.740 237 K HN 0.245 nan 8.250 nan 0.000 0.442 238 V N 0.297 120.182 119.914 -0.049 0.000 3.319 238 V HA 0.188 4.308 4.120 0.001 0.000 0.317 238 V C 0.752 176.826 176.094 -0.033 0.000 1.411 238 V CA -0.025 62.246 62.300 -0.049 0.000 1.112 238 V CB 0.484 32.266 31.823 -0.068 0.000 1.031 238 V HN 0.341 nan 8.190 nan 0.000 0.448 239 G N 0.184 108.972 108.800 -0.021 0.000 2.882 239 G HA2 0.710 4.671 3.960 0.001 0.000 0.164 239 G HA3 0.710 4.671 3.960 0.001 0.000 0.164 239 G C 0.028 174.934 174.900 0.009 0.000 1.429 239 G CA 0.016 45.121 45.100 0.007 0.000 1.059 239 G HN 0.652 nan 8.290 nan 0.000 0.581 240 G N -2.668 106.136 108.800 0.005 0.000 2.623 240 G HA2 0.432 4.393 3.960 0.001 0.000 0.290 240 G HA3 0.432 4.393 3.960 0.001 0.000 0.290 240 G C 0.101 174.955 174.900 -0.078 0.000 1.437 240 G CA -0.622 44.407 45.100 -0.120 0.000 0.798 240 G HN 0.295 nan 8.290 nan 0.000 0.488 241 F N 0.365 120.270 119.950 -0.075 0.000 2.134 241 F HA -0.094 4.433 4.527 0.001 0.000 0.299 241 F C 2.766 178.546 175.800 -0.033 0.000 1.097 241 F CA 1.387 59.349 58.000 -0.064 0.000 1.264 241 F CB 0.122 39.062 39.000 -0.100 0.000 1.001 241 F HN 0.537 nan 8.300 nan 0.000 0.479 242 D N 0.732 121.222 120.400 0.151 0.000 2.097 242 D HA -0.170 4.470 4.640 0.001 0.000 0.195 242 D C 1.977 178.339 176.300 0.103 0.000 0.989 242 D CA 1.102 55.176 54.000 0.123 0.000 0.827 242 D CB -0.930 39.956 40.800 0.144 0.000 0.966 242 D HN 0.110 nan 8.370 nan 0.000 0.456 243 L N 0.650 121.940 121.223 0.111 0.000 2.046 243 L HA -0.094 4.246 4.340 0.001 0.000 0.208 243 L C 2.782 179.691 176.870 0.065 0.000 1.077 243 L CA 0.735 55.619 54.840 0.074 0.000 0.747 243 L CB -1.015 41.087 42.059 0.071 0.000 0.896 243 L HN 0.014 nan 8.230 nan 0.000 0.432 244 V N -0.199 119.766 119.914 0.086 0.000 2.295 244 V HA -0.235 3.886 4.120 0.001 0.000 0.246 244 V C 2.599 178.724 176.094 0.052 0.000 1.049 244 V CA 1.872 64.220 62.300 0.079 0.000 1.024 244 V CB -1.395 30.498 31.823 0.118 0.000 0.648 244 V HN 0.564 nan 8.190 nan 0.000 0.447 245 G N -0.734 108.099 108.800 0.056 0.000 2.440 245 G HA2 -0.304 3.657 3.960 0.001 0.000 0.218 245 G HA3 -0.304 3.657 3.960 0.001 0.000 0.218 245 G C 1.620 176.526 174.900 0.009 0.000 1.154 245 G CA 1.292 46.405 45.100 0.021 0.000 0.767 245 G HN 0.434 nan 8.290 nan 0.000 0.552 246 M N 0.348 119.960 119.600 0.021 0.000 2.108 246 M HA -0.083 4.397 4.480 0.001 0.000 0.261 246 M C 2.796 179.095 176.300 -0.003 0.000 1.066 246 M CA 1.805 57.113 55.300 0.012 0.000 1.107 246 M CB -0.681 31.929 32.600 0.017 0.000 1.356 246 M HN 0.153 nan 8.290 nan 0.000 0.406 247 T N 0.263 114.818 114.554 0.002 0.000 2.746 247 T HA -0.110 4.240 4.350 0.001 0.000 0.267 247 T C 1.806 176.492 174.700 -0.024 0.000 1.039 247 T CA 1.587 63.682 62.100 -0.008 0.000 1.142 247 T CB -0.788 68.083 68.868 0.006 0.000 0.866 247 T HN 0.655 nan 8.240 nan 0.000 0.444 248 G N 0.965 109.752 108.800 -0.021 0.000 2.422 248 G HA2 -0.162 3.798 3.960 0.001 0.000 0.218 248 G HA3 -0.162 3.798 3.960 0.001 0.000 0.218 248 G C 1.676 176.533 174.900 -0.072 0.000 1.146 248 G CA 0.811 45.888 45.100 -0.038 0.000 0.769 248 G HN 0.449 nan 8.290 nan 0.000 0.547 249 V N 1.047 120.916 119.914 -0.074 0.000 2.358 249 V HA -0.201 3.920 4.120 0.001 0.000 0.246 249 V C 2.884 178.875 176.094 -0.171 0.000 1.047 249 V CA 2.080 64.296 62.300 -0.139 0.000 1.035 249 V CB -0.421 31.343 31.823 -0.098 0.000 0.658 249 V HN 0.382 nan 8.190 nan 0.000 0.452 250 M N -0.654 118.890 119.600 -0.093 0.000 2.117 250 M HA -0.148 4.332 4.480 0.001 0.000 0.262 250 M C 2.163 178.407 176.300 -0.094 0.000 1.065 250 M CA 1.910 57.169 55.300 -0.069 0.000 1.114 250 M CB -0.498 32.087 32.600 -0.025 0.000 1.361 250 M HN 0.252 nan 8.290 nan 0.000 0.408 251 L N -0.570 120.600 121.223 -0.089 0.000 2.056 251 L HA -0.091 4.250 4.340 0.001 0.000 0.207 251 L C 2.720 179.507 176.870 -0.139 0.000 1.078 251 L CA 1.268 56.052 54.840 -0.092 0.000 0.749 251 L CB -1.306 40.715 42.059 -0.064 0.000 0.901 251 L HN 0.413 nan 8.230 nan 0.000 0.433 252 G N -0.301 108.400 108.800 -0.165 0.000 2.418 252 G HA2 -0.219 3.742 3.960 0.001 0.000 0.217 252 G HA3 -0.219 3.742 3.960 0.001 0.000 0.217 252 G C 1.787 176.523 174.900 -0.273 0.000 1.158 252 G CA 0.786 45.762 45.100 -0.206 0.000 0.771 252 G HN 0.448 nan 8.290 nan 0.000 0.545 253 A N 1.136 123.752 122.820 -0.341 0.000 1.902 253 A HA 0.291 4.612 4.320 0.001 0.000 0.217 253 A C 2.807 180.199 177.584 -0.320 0.000 1.181 253 A CA 2.210 54.062 52.037 -0.310 0.000 0.623 253 A CB -0.757 18.108 19.000 -0.225 0.000 0.818 253 A HN 0.743 nan 8.150 nan 0.000 0.443 254 A N -0.045 122.546 122.820 -0.382 0.000 1.877 254 A HA -0.150 4.170 4.320 0.001 0.000 0.216 254 A C 2.173 179.395 177.584 -0.603 0.000 1.186 254 A CA 2.143 53.731 52.037 -0.748 0.000 0.620 254 A CB -0.480 18.282 19.000 -0.396 0.000 0.822 254 A HN 0.462 nan 8.150 nan 0.000 0.443 255 R N -0.220 120.094 120.500 -0.311 0.000 2.105 255 R HA -0.144 4.196 4.340 0.001 0.000 0.239 255 R C 1.875 178.065 176.300 -0.184 0.000 1.135 255 R CA 2.112 58.092 56.100 -0.200 0.000 0.967 255 R CB -1.588 28.632 30.300 -0.133 0.000 0.861 255 R HN 0.476 nan 8.270 nan 0.000 0.442 256 C N -0.081 119.105 119.300 -0.190 0.000 2.522 256 C HA 0.299 4.759 4.460 0.001 0.000 0.271 256 C C 1.282 176.205 174.990 -0.111 0.000 1.425 256 C CA 0.835 59.785 59.018 -0.112 0.000 1.751 256 C CB -1.557 26.143 27.740 -0.066 0.000 1.775 256 C HN 0.790 nan 8.230 nan 0.000 0.557 257 G N 0.796 109.437 108.800 -0.266 0.000 2.198 257 G HA2 -0.227 3.733 3.960 0.001 0.000 0.257 257 G HA3 -0.227 3.733 3.960 0.001 0.000 0.257 257 G C -0.214 174.691 174.900 0.008 0.000 1.042 257 G CA 0.439 45.424 45.100 -0.190 0.000 0.791 257 G HN 0.539 nan 8.290 nan 0.000 0.502 258 L N 0.150 121.344 121.223 -0.048 0.000 2.323 258 L HA 0.674 5.015 4.340 0.001 0.000 0.265 258 L C -2.000 175.027 176.870 0.261 0.000 1.012 258 L CA -2.754 52.185 54.840 0.166 0.000 0.820 258 L CB 2.450 44.655 42.059 0.244 0.000 1.334 258 L HN -0.087 nan 8.230 nan 0.000 0.427 259 P HA 0.264 nan 4.420 nan 0.000 0.282 259 P C -1.314 176.154 177.300 0.280 0.000 1.249 259 P CA -0.341 62.917 63.100 0.262 0.000 0.806 259 P CB 1.658 33.460 31.700 0.170 0.000 0.984 260 V N 3.176 123.233 119.914 0.237 0.000 2.638 260 V HA 0.339 4.459 4.120 0.001 0.000 0.306 260 V C 0.220 176.419 176.094 0.176 0.000 1.052 260 V CA -0.754 61.680 62.300 0.224 0.000 0.885 260 V CB 1.782 33.703 31.823 0.162 0.000 0.999 260 V HN 0.383 nan 8.190 nan 0.000 0.424 261 L N 4.704 126.031 121.223 0.174 0.000 2.276 261 L HA 0.418 4.758 4.340 0.001 0.000 0.286 261 L C -0.220 176.742 176.870 0.153 0.000 1.061 261 L CA -0.452 54.486 54.840 0.163 0.000 0.807 261 L CB 1.259 43.415 42.059 0.161 0.000 1.177 261 L HN 0.430 nan 8.230 nan 0.000 0.429 262 L N 2.839 124.152 121.223 0.150 0.000 2.476 262 L HA 0.157 4.498 4.340 0.001 0.000 0.255 262 L C 0.483 177.458 176.870 0.175 0.000 1.218 262 L CA 0.735 55.663 54.840 0.148 0.000 0.819 262 L CB 0.562 42.721 42.059 0.168 0.000 1.119 262 L HN 0.625 nan 8.230 nan 0.000 0.485 263 D N -0.882 119.601 120.400 0.138 0.000 3.305 263 D HA 0.373 5.013 4.640 0.001 0.000 0.221 263 D C 0.303 176.666 176.300 0.104 0.000 1.187 263 D CA 0.536 54.646 54.000 0.184 0.000 1.276 263 D CB 0.276 41.149 40.800 0.122 0.000 0.924 263 D HN 0.507 nan 8.370 nan 0.000 0.189 264 G N -1.078 107.681 108.800 -0.069 0.000 3.039 264 G HA2 0.200 4.160 3.960 0.001 0.000 0.159 264 G HA3 0.200 4.160 3.960 0.001 0.000 0.159 264 G C 0.578 174.800 174.900 -1.129 0.000 1.284 264 G CA -0.249 44.568 45.100 -0.472 0.000 0.996 264 G HN 0.368 nan 8.290 nan 0.000 0.592 265 F N -0.013 119.403 119.950 -0.890 0.000 2.063 265 F HA -0.175 4.353 4.527 0.001 0.000 0.298 265 F C 2.559 178.112 175.800 -0.413 0.000 1.109 265 F CA 1.388 58.985 58.000 -0.673 0.000 1.212 265 F CB 0.111 38.975 39.000 -0.227 0.000 0.973 265 F HN 0.004 nan 8.300 nan 0.000 0.480 266 L N 0.171 121.222 121.223 -0.286 0.000 2.042 266 L HA -0.244 4.097 4.340 0.001 0.000 0.210 266 L C 2.794 179.510 176.870 -0.256 0.000 1.076 266 L CA 2.230 56.925 54.840 -0.243 0.000 0.749 266 L CB -2.048 39.968 42.059 -0.071 0.000 0.893 266 L HN 0.399 nan 8.230 nan 0.000 0.432 267 S N -1.034 114.513 115.700 -0.254 0.000 2.402 267 S HA -0.200 4.271 4.470 0.001 0.000 0.229 267 S C 2.066 176.619 174.600 -0.078 0.000 1.021 267 S CA 0.737 58.854 58.200 -0.139 0.000 0.974 267 S CB -0.785 62.375 63.200 -0.067 0.000 0.800 267 S HN 0.505 nan 8.310 nan 0.000 0.484 268 Y N 2.001 122.191 120.300 -0.184 0.000 2.181 268 Y HA -0.087 4.463 4.550 0.001 0.000 0.288 268 Y C 3.179 178.941 175.900 -0.230 0.000 1.146 268 Y CA 0.613 58.588 58.100 -0.208 0.000 1.164 268 Y CB -0.612 37.712 38.460 -0.228 0.000 0.982 268 Y HN 0.285 nan 8.280 nan 0.000 0.515 269 S N 0.484 116.067 115.700 -0.194 0.000 2.359 269 S HA -0.276 4.195 4.470 0.001 0.000 0.224 269 S C 2.327 176.900 174.600 -0.046 0.000 1.035 269 S CA 1.202 59.314 58.200 -0.147 0.000 1.018 269 S CB -0.617 62.445 63.200 -0.231 0.000 0.876 269 S HN 0.546 nan 8.310 nan 0.000 0.448 270 A N 1.292 124.080 122.820 -0.054 0.000 1.933 270 A HA 0.138 4.458 4.320 0.001 0.000 0.218 270 A C 2.310 179.863 177.584 -0.052 0.000 1.175 270 A CA 1.664 53.685 52.037 -0.026 0.000 0.628 270 A CB -0.929 18.061 19.000 -0.017 0.000 0.814 270 A HN 0.520 nan 8.150 nan 0.000 0.444 271 A N -0.329 122.460 122.820 -0.050 0.000 1.930 271 A HA 0.047 4.368 4.320 0.001 0.000 0.217 271 A C 2.122 179.615 177.584 -0.151 0.000 1.175 271 A CA 1.300 53.299 52.037 -0.063 0.000 0.627 271 A CB -0.526 18.466 19.000 -0.014 0.000 0.815 271 A HN 0.456 nan 8.150 nan 0.000 0.443 272 L N -0.648 120.447 121.223 -0.214 0.000 2.046 272 L HA -0.211 4.129 4.340 0.001 0.000 0.208 272 L C 3.104 179.515 176.870 -0.765 0.000 1.077 272 L CA 1.149 55.719 54.840 -0.449 0.000 0.747 272 L CB -0.542 41.245 42.059 -0.454 0.000 0.896 272 L HN 0.428 nan 8.230 nan 0.000 0.432 273 A N -0.008 122.451 122.820 -0.601 0.000 1.877 273 A HA -0.201 4.120 4.320 0.001 0.000 0.216 273 A C 2.537 179.994 177.584 -0.213 0.000 1.186 273 A CA 1.861 53.668 52.037 -0.383 0.000 0.620 273 A CB -0.861 18.152 19.000 0.021 0.000 0.822 273 A HN 0.400 nan 8.150 nan 0.000 0.443 274 A N -1.083 121.650 122.820 -0.144 0.000 1.908 274 A HA -0.193 4.128 4.320 0.001 0.000 0.218 274 A C 2.284 179.811 177.584 -0.095 0.000 1.181 274 A CA 1.773 53.758 52.037 -0.086 0.000 0.627 274 A CB -1.276 17.689 19.000 -0.057 0.000 0.818 274 A HN 0.618 nan 8.150 nan 0.000 0.445 275 C N -1.426 117.792 119.300 -0.138 0.000 2.435 275 C HA -0.026 4.435 4.460 0.001 0.000 0.279 275 C C 2.794 177.714 174.990 -0.117 0.000 1.321 275 C CA 1.281 60.232 59.018 -0.113 0.000 1.752 275 C CB -0.917 26.752 27.740 -0.119 0.000 1.959 275 C HN 0.759 nan 8.230 nan 0.000 0.500 276 Q N 1.102 120.788 119.800 -0.189 0.000 2.083 276 Q HA 0.002 4.342 4.340 0.001 0.000 0.198 276 Q C 1.866 177.842 176.000 -0.040 0.000 0.969 276 Q CA 1.683 57.411 55.803 -0.124 0.000 0.838 276 Q CB -0.356 28.277 28.738 -0.175 0.000 0.900 276 Q HN 0.655 nan 8.270 nan 0.000 0.436 277 I N -0.267 120.279 120.570 -0.040 0.000 2.252 277 I HA -0.075 4.095 4.170 0.001 0.000 0.245 277 I C 0.373 176.485 176.117 -0.009 0.000 1.102 277 I CA 0.891 62.187 61.300 -0.007 0.000 1.385 277 I CB 0.010 38.008 38.000 -0.003 0.000 1.064 277 I HN 0.173 nan 8.210 nan 0.000 0.414 278 A N -0.095 122.714 122.820 -0.019 0.000 2.611 278 A HA 0.461 4.781 4.320 0.001 0.000 0.282 278 A C -2.179 175.402 177.584 -0.004 0.000 1.114 278 A CA -0.866 51.167 52.037 -0.007 0.000 0.800 278 A CB 0.379 19.378 19.000 -0.002 0.000 1.325 278 A HN -0.125 nan 8.150 nan 0.000 0.411 279 P HA -0.140 nan 4.420 nan 0.000 0.219 279 P C 1.635 178.945 177.300 0.017 0.000 1.146 279 P CA 1.842 64.939 63.100 -0.005 0.000 0.808 279 P CB 0.270 31.966 31.700 -0.007 0.000 0.779 280 A N -0.683 122.158 122.820 0.036 0.000 2.178 280 A HA -0.114 4.206 4.320 0.001 0.000 0.218 280 A C 2.180 179.855 177.584 0.151 0.000 1.157 280 A CA 1.203 53.286 52.037 0.077 0.000 0.689 280 A CB -1.522 17.526 19.000 0.080 0.000 0.787 280 A HN 0.076 nan 8.150 nan 0.000 0.465 281 V N -0.290 119.690 119.914 0.111 0.000 2.548 281 V HA -0.186 3.934 4.120 0.001 0.000 0.249 281 V C 2.580 178.781 176.094 0.177 0.000 1.055 281 V CA 1.933 64.331 62.300 0.164 0.000 1.065 281 V CB -0.729 31.129 31.823 0.059 0.000 0.681 281 V HN 0.616 nan 8.190 nan 0.000 0.462 282 R N 1.600 122.140 120.500 0.066 0.000 2.113 282 R HA -0.163 4.178 4.340 0.001 0.000 0.244 282 R C -0.323 175.963 176.300 -0.024 0.000 1.142 282 R CA 2.392 58.498 56.100 0.011 0.000 0.953 282 R CB -1.973 28.314 30.300 -0.023 0.000 0.860 282 R HN 0.412 nan 8.270 nan 0.000 0.438 283 P HA -0.087 nan 4.420 nan 0.000 0.228 283 P C 0.388 177.475 177.300 -0.355 0.000 1.151 283 P CA 1.182 64.124 63.100 -0.264 0.000 0.770 283 P CB -0.142 31.319 31.700 -0.399 0.000 0.786 284 Y N -1.069 119.237 120.300 0.010 0.000 2.500 284 Y HA 0.148 4.698 4.550 0.001 0.000 0.270 284 Y C 1.377 177.300 175.900 0.038 0.000 1.134 284 Y CA -0.186 57.930 58.100 0.026 0.000 1.293 284 Y CB -0.448 38.026 38.460 0.025 0.000 1.063 284 Y HN -0.162 nan 8.280 nan 0.000 0.534 285 L N 1.702 123.001 121.223 0.126 0.000 2.349 285 L HA 0.320 4.660 4.340 0.001 0.000 0.275 285 L C -0.502 176.413 176.870 0.075 0.000 1.115 285 L CA -0.094 54.804 54.840 0.095 0.000 0.820 285 L CB 0.852 42.943 42.059 0.053 0.000 1.135 285 L HN -0.008 nan 8.230 nan 0.000 0.445 286 I N 4.244 124.875 120.570 0.102 0.000 2.447 286 I HA 0.340 4.510 4.170 0.001 0.000 0.287 286 I C -2.242 173.943 176.117 0.114 0.000 1.023 286 I CA -2.080 59.294 61.300 0.123 0.000 1.083 286 I CB 2.372 40.480 38.000 0.181 0.000 1.245 286 I HN 0.365 nan 8.210 nan 0.000 0.434 287 P HA 0.162 nan 4.420 nan 0.000 0.274 287 P C -0.042 177.331 177.300 0.123 0.000 1.237 287 P CA -0.168 62.928 63.100 -0.007 0.000 0.793 287 P CB 1.394 32.967 31.700 -0.213 0.000 0.977 288 S N 0.233 116.043 115.700 0.183 0.000 3.226 288 S HA 0.138 4.609 4.470 0.001 0.000 0.195 288 S C 0.747 175.546 174.600 0.332 0.000 0.793 288 S CA -0.053 58.334 58.200 0.311 0.000 0.816 288 S CB -0.639 62.756 63.200 0.326 0.000 0.847 288 S HN 0.751 nan 8.310 nan 0.000 0.630 289 H N -0.226 118.950 119.070 0.176 0.000 2.812 289 H HA 0.621 5.178 4.556 0.001 0.000 0.355 289 H C -1.897 173.541 175.328 0.183 0.000 1.207 289 H CA -1.300 54.857 56.048 0.182 0.000 1.217 289 H CB 0.870 30.736 29.762 0.173 0.000 1.874 289 H HN 0.348 nan 8.280 nan 0.000 0.581 290 F N 2.068 121.937 119.950 -0.134 0.000 2.303 290 F HA 0.234 4.761 4.527 0.001 0.000 0.368 290 F C 0.694 176.424 175.800 -0.116 0.000 1.105 290 F CA -0.421 57.447 58.000 -0.220 0.000 1.153 290 F CB 0.437 39.150 39.000 -0.478 0.000 1.362 290 F HN 0.606 nan 8.300 nan 0.000 0.511 291 S N 3.705 119.439 115.700 0.057 0.000 2.558 291 S HA 0.231 4.701 4.470 0.001 0.000 0.291 291 S C 1.323 176.084 174.600 0.269 0.000 1.306 291 S CA 0.173 58.466 58.200 0.156 0.000 1.056 291 S CB 0.742 63.977 63.200 0.057 0.000 0.836 291 S HN 0.813 nan 8.310 nan 0.000 0.504 292 A N 3.234 126.165 122.820 0.185 0.000 2.235 292 A HA 0.174 4.494 4.320 0.001 0.000 0.208 292 A C 0.743 178.348 177.584 0.034 0.000 1.172 292 A CA 0.307 52.408 52.037 0.108 0.000 0.786 292 A CB -0.443 18.604 19.000 0.077 0.000 0.804 292 A HN 0.891 nan 8.150 nan 0.000 0.479 293 E N 0.458 120.650 120.200 -0.014 0.000 2.384 293 E HA 0.119 4.470 4.350 0.001 0.000 0.266 293 E C 1.180 177.662 176.600 -0.195 0.000 1.012 293 E CA 0.108 56.382 56.400 -0.209 0.000 0.901 293 E CB 0.668 30.059 29.700 -0.515 0.000 0.967 293 E HN 0.323 nan 8.360 nan 0.000 0.435 294 K N 2.984 123.258 120.400 -0.211 0.000 2.089 294 K HA -0.194 4.127 4.320 0.001 0.000 0.210 294 K C 1.437 177.979 176.600 -0.096 0.000 1.048 294 K CA 1.879 58.092 56.287 -0.124 0.000 0.926 294 K CB -0.413 32.015 32.500 -0.119 0.000 0.714 294 K HN 0.648 nan 8.250 nan 0.000 0.448 295 G N -0.627 108.028 108.800 -0.243 0.000 2.848 295 G HA2 0.023 3.983 3.960 0.001 0.000 0.208 295 G HA3 0.023 3.983 3.960 0.001 0.000 0.208 295 G C 1.307 176.356 174.900 0.248 0.000 1.152 295 G CA 0.490 45.587 45.100 -0.004 0.000 0.789 295 G HN 0.428 nan 8.290 nan 0.000 0.531 296 A N 1.228 124.167 122.820 0.198 0.000 1.873 296 A HA -0.039 4.281 4.320 0.001 0.000 0.218 296 A C 2.731 180.379 177.584 0.106 0.000 1.193 296 A CA 2.820 55.064 52.037 0.345 0.000 0.629 296 A CB -0.871 18.336 19.000 0.344 0.000 0.826 296 A HN 0.541 nan 8.150 nan 0.000 0.447 297 R N -0.206 120.411 120.500 0.195 0.000 2.096 297 R HA -0.091 4.249 4.340 0.001 0.000 0.240 297 R C 2.116 178.474 176.300 0.097 0.000 1.139 297 R CA 1.928 58.136 56.100 0.180 0.000 0.952 297 R CB -1.503 28.965 30.300 0.280 0.000 0.854 297 R HN 0.668 nan 8.270 nan 0.000 0.436 298 I N 0.469 121.120 120.570 0.136 0.000 2.179 298 I HA -0.207 3.963 4.170 0.001 0.000 0.242 298 I C 3.134 179.358 176.117 0.178 0.000 1.088 298 I CA 1.361 62.761 61.300 0.166 0.000 1.357 298 I CB -0.399 37.674 38.000 0.122 0.000 1.051 298 I HN 0.482 nan 8.210 nan 0.000 0.409 299 A N 0.809 123.701 122.820 0.120 0.000 1.908 299 A HA -0.186 4.135 4.320 0.001 0.000 0.218 299 A C 2.287 179.825 177.584 -0.078 0.000 1.181 299 A CA 1.567 53.637 52.037 0.056 0.000 0.627 299 A CB -0.932 18.159 19.000 0.150 0.000 0.818 299 A HN 0.398 nan 8.150 nan 0.000 0.445 300 L N -0.940 120.127 121.223 -0.260 0.000 2.141 300 L HA -0.155 4.185 4.340 0.001 0.000 0.209 300 L C 3.050 179.802 176.870 -0.196 0.000 1.094 300 L CA 0.869 55.462 54.840 -0.412 0.000 0.763 300 L CB -0.455 41.201 42.059 -0.671 0.000 0.908 300 L HN 0.442 nan 8.230 nan 0.000 0.437 301 A N -0.845 121.935 122.820 -0.066 0.000 1.902 301 A HA -0.215 4.106 4.320 0.001 0.000 0.217 301 A C 2.089 179.595 177.584 -0.130 0.000 1.181 301 A CA 1.314 53.312 52.037 -0.064 0.000 0.623 301 A CB -0.774 18.223 19.000 -0.005 0.000 0.818 301 A HN 0.459 nan 8.150 nan 0.000 0.443 302 H N -1.555 117.472 119.070 -0.073 0.000 2.495 302 H HA 0.007 4.564 4.556 0.001 0.000 0.287 302 H C 1.136 176.410 175.328 -0.089 0.000 1.033 302 H CA 0.944 56.956 56.048 -0.059 0.000 1.307 302 H CB 0.149 29.895 29.762 -0.027 0.000 1.401 302 H HN 0.288 nan 8.280 nan 0.000 0.555 303 L N 0.283 121.486 121.223 -0.034 0.000 2.529 303 L HA 0.054 4.394 4.340 0.001 0.000 0.223 303 L C 0.810 177.615 176.870 -0.108 0.000 1.113 303 L CA 0.587 55.373 54.840 -0.091 0.000 0.861 303 L CB -0.289 41.680 42.059 -0.150 0.000 1.012 303 L HN 0.023 nan 8.230 nan 0.000 0.461 304 S N 0.149 115.780 115.700 -0.116 0.000 3.706 304 S HA -0.217 4.254 4.470 0.001 0.000 0.363 304 S C 0.366 174.893 174.600 -0.122 0.000 0.999 304 S CA 0.653 58.786 58.200 -0.112 0.000 1.143 304 S CB -1.416 61.730 63.200 -0.090 0.000 0.902 304 S HN 0.394 nan 8.310 nan 0.000 0.476 305 M N 0.748 120.247 119.600 -0.168 0.000 2.535 305 M HA 0.573 5.053 4.480 0.001 0.000 0.314 305 M C 0.005 176.173 176.300 -0.219 0.000 1.153 305 M CA -0.067 55.114 55.300 -0.199 0.000 0.924 305 M CB 2.128 34.577 32.600 -0.252 0.000 1.710 305 M HN 0.299 nan 8.290 nan 0.000 0.451 306 E N 3.002 123.081 120.200 -0.203 0.000 2.267 306 E HA 0.576 4.926 4.350 0.001 0.000 0.248 306 E C -2.977 173.484 176.600 -0.232 0.000 0.899 306 E CA -1.959 54.355 56.400 -0.143 0.000 0.764 306 E CB 0.608 30.276 29.700 -0.052 0.000 1.227 306 E HN 0.343 nan 8.360 nan 0.000 0.421 307 P HA 0.130 nan 4.420 nan 0.000 0.269 307 P C -0.032 177.223 177.300 -0.074 0.000 1.217 307 P CA -0.082 62.901 63.100 -0.195 0.000 0.783 307 P CB 0.524 32.176 31.700 -0.080 0.000 0.898 308 Y N -0.234 120.183 120.300 0.195 0.000 2.365 308 Y HA 0.132 4.682 4.550 0.001 0.000 0.293 308 Y C 1.152 177.214 175.900 0.271 0.000 1.119 308 Y CA 0.727 58.946 58.100 0.197 0.000 1.203 308 Y CB -0.314 38.229 38.460 0.138 0.000 1.026 308 Y HN 0.086 nan 8.280 nan 0.000 0.549 309 L N 0.452 121.950 121.223 0.459 0.000 2.307 309 L HA 0.349 4.690 4.340 0.001 0.000 0.284 309 L C -1.047 176.114 176.870 0.486 0.000 1.023 309 L CA -0.598 54.496 54.840 0.424 0.000 0.810 309 L CB 1.028 43.288 42.059 0.334 0.000 1.231 309 L HN 0.035 nan 8.230 nan 0.000 0.423 310 H N 4.943 124.130 119.070 0.194 0.000 2.697 310 H HA 0.365 4.921 4.556 0.001 0.000 0.270 310 H C 0.114 175.521 175.328 0.130 0.000 1.188 310 H CA -0.436 55.707 56.048 0.158 0.000 1.322 310 H CB 0.947 30.747 29.762 0.064 0.000 1.405 310 H HN 0.457 nan 8.280 nan 0.000 0.502 311 M N 0.784 120.524 119.600 0.232 0.000 2.306 311 M HA 0.307 4.788 4.480 0.001 0.000 0.292 311 M C 1.032 177.409 176.300 0.128 0.000 1.018 311 M CA 0.112 55.506 55.300 0.156 0.000 1.007 311 M CB -0.053 32.617 32.600 0.117 0.000 1.510 311 M HN 0.619 nan 8.290 nan 0.000 0.537 312 A N 1.439 124.347 122.820 0.147 0.000 2.783 312 A HA -0.217 4.103 4.320 0.001 0.000 0.292 312 A C 0.288 177.947 177.584 0.125 0.000 1.495 312 A CA 0.782 52.889 52.037 0.117 0.000 0.787 312 A CB -2.222 16.819 19.000 0.068 0.000 1.017 312 A HN 0.561 nan 8.150 nan 0.000 0.516 313 M N -0.874 118.835 119.600 0.182 0.000 2.250 313 M HA 0.493 4.973 4.480 0.001 0.000 0.344 313 M C 1.276 177.689 176.300 0.189 0.000 1.150 313 M CA 0.514 55.888 55.300 0.123 0.000 1.147 313 M CB 0.819 33.393 32.600 -0.043 0.000 1.498 313 M HN 0.510 nan 8.290 nan 0.000 0.461 314 R N 1.559 122.127 120.500 0.113 0.000 2.481 314 R HA 0.176 4.516 4.340 0.001 0.000 0.396 314 R C -0.216 176.126 176.300 0.071 0.000 0.950 314 R CA -0.263 55.902 56.100 0.108 0.000 1.095 314 R CB -0.400 29.942 30.300 0.070 0.000 1.472 314 R HN 0.617 nan 8.270 nan 0.000 0.628 315 L N 0.437 121.695 121.223 0.058 0.000 2.168 315 L HA 0.455 4.795 4.340 0.001 0.000 0.203 315 L C 0.984 177.884 176.870 0.049 0.000 1.078 315 L CA 2.251 57.115 54.840 0.041 0.000 0.780 315 L CB 0.036 42.107 42.059 0.021 0.000 0.939 315 L HN 0.584 nan 8.230 nan 0.000 0.451 316 G N -0.553 108.282 108.800 0.057 0.000 2.484 316 G HA2 -0.267 3.693 3.960 0.001 0.000 0.225 316 G HA3 -0.267 3.693 3.960 0.001 0.000 0.225 316 G C 0.289 175.218 174.900 0.048 0.000 1.250 316 G CA 0.058 45.194 45.100 0.060 0.000 0.926 316 G HN 0.467 nan 8.290 nan 0.000 0.581 317 E N -1.535 118.696 120.200 0.051 0.000 3.870 317 E HA -0.241 4.110 4.350 0.001 0.000 0.329 317 E C 1.593 178.227 176.600 0.056 0.000 0.702 317 E CA 1.987 58.417 56.400 0.050 0.000 1.174 317 E CB -1.599 28.126 29.700 0.041 0.000 1.619 317 E HN 2.780 nan 8.360 nan 0.000 0.441 318 G N -0.178 108.658 108.800 0.061 0.000 2.144 318 G HA2 -0.351 3.609 3.960 0.001 0.000 0.218 318 G HA3 -0.351 3.609 3.960 0.001 0.000 0.218 318 G C 0.854 175.788 174.900 0.057 0.000 0.988 318 G CA 1.094 46.238 45.100 0.073 0.000 0.659 318 G HN 0.756 nan 8.290 nan 0.000 0.522 319 S N -0.404 115.313 115.700 0.028 0.000 2.382 319 S HA 0.075 4.545 4.470 0.001 0.000 0.228 319 S C 2.495 177.069 174.600 -0.044 0.000 1.027 319 S CA 1.794 59.989 58.200 -0.007 0.000 0.991 319 S CB -0.700 62.486 63.200 -0.024 0.000 0.823 319 S HN 1.533 nan 8.310 nan 0.000 0.469 320 G N 1.593 110.333 108.800 -0.101 0.000 2.402 320 G HA2 0.103 4.063 3.960 0.001 0.000 0.216 320 G HA3 0.103 4.063 3.960 0.001 0.000 0.216 320 G C 1.680 176.633 174.900 0.088 0.000 1.162 320 G CA 0.806 45.809 45.100 -0.162 0.000 0.777 320 G HN 0.762 nan 8.290 nan 0.000 0.539 321 A N 1.365 124.263 122.820 0.129 0.000 1.883 321 A HA 0.170 4.491 4.320 0.001 0.000 0.217 321 A C 2.838 180.483 177.584 0.103 0.000 1.186 321 A CA 2.518 54.638 52.037 0.139 0.000 0.624 321 A CB -0.929 18.150 19.000 0.131 0.000 0.822 321 A HN 0.837 nan 8.150 nan 0.000 0.444 322 A N -0.812 122.052 122.820 0.074 0.000 1.933 322 A HA -0.043 4.278 4.320 0.001 0.000 0.218 322 A C 2.129 179.743 177.584 0.050 0.000 1.175 322 A CA 1.720 53.792 52.037 0.057 0.000 0.628 322 A CB -0.592 18.435 19.000 0.044 0.000 0.814 322 A HN 0.689 nan 8.150 nan 0.000 0.444 323 L N -0.588 120.661 121.223 0.043 0.000 2.131 323 L HA -0.008 4.333 4.340 0.001 0.000 0.210 323 L C 2.461 179.371 176.870 0.067 0.000 1.092 323 L CA 1.932 56.797 54.840 0.041 0.000 0.759 323 L CB -0.384 41.684 42.059 0.016 0.000 0.903 323 L HN 0.319 nan 8.230 nan 0.000 0.435 324 A N -1.488 121.390 122.820 0.098 0.000 2.178 324 A HA -0.019 4.301 4.320 0.001 0.000 0.211 324 A C 2.154 179.780 177.584 0.071 0.000 1.157 324 A CA 0.763 52.869 52.037 0.114 0.000 0.780 324 A CB -0.465 18.651 19.000 0.194 0.000 0.828 324 A HN 0.464 nan 8.150 nan 0.000 0.476 325 M N -0.013 119.624 119.600 0.061 0.000 2.144 325 M HA -0.137 4.343 4.480 0.001 0.000 0.260 325 M C -0.756 175.556 176.300 0.019 0.000 1.067 325 M CA 1.864 57.188 55.300 0.040 0.000 1.095 325 M CB -1.215 31.405 32.600 0.034 0.000 1.365 325 M HN 0.166 nan 8.290 nan 0.000 0.406 326 P HA -0.083 nan 4.420 nan 0.000 0.220 326 P C 1.305 178.600 177.300 -0.008 0.000 1.148 326 P CA 1.229 64.333 63.100 0.008 0.000 0.803 326 P CB -0.226 31.482 31.700 0.013 0.000 0.782 327 I N -1.379 119.178 120.570 -0.023 0.000 2.252 327 I HA -0.178 3.992 4.170 0.001 0.000 0.245 327 I C 2.157 178.222 176.117 -0.086 0.000 1.102 327 I CA 1.152 62.404 61.300 -0.081 0.000 1.385 327 I CB -0.685 37.226 38.000 -0.148 0.000 1.064 327 I HN -0.175 nan 8.210 nan 0.000 0.414 328 V N 0.939 120.823 119.914 -0.051 0.000 2.295 328 V HA -0.273 3.847 4.120 0.001 0.000 0.246 328 V C 2.336 178.424 176.094 -0.010 0.000 1.049 328 V CA 1.927 64.209 62.300 -0.029 0.000 1.024 328 V CB -0.729 31.097 31.823 0.004 0.000 0.648 328 V HN 0.448 nan 8.190 nan 0.000 0.447 329 E N 0.369 120.568 120.200 -0.002 0.000 2.153 329 E HA -0.187 4.163 4.350 0.001 0.000 0.194 329 E C 2.307 178.922 176.600 0.025 0.000 0.988 329 E CA 1.210 57.618 56.400 0.013 0.000 0.811 329 E CB -0.311 29.394 29.700 0.009 0.000 0.746 329 E HN 0.622 nan 8.360 nan 0.000 0.466 330 A N 1.679 124.504 122.820 0.007 0.000 1.902 330 A HA -0.091 4.230 4.320 0.001 0.000 0.217 330 A C 2.429 180.031 177.584 0.030 0.000 1.181 330 A CA 1.588 53.633 52.037 0.013 0.000 0.623 330 A CB -0.548 18.445 19.000 -0.010 0.000 0.818 330 A HN 0.288 nan 8.150 nan 0.000 0.443 331 A N -1.020 121.807 122.820 0.013 0.000 1.972 331 A HA -0.151 4.169 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 1.684 53.742 52.037 0.035 0.000 0.635 331 A CB -1.167 17.830 19.000 -0.005 0.000 0.810 331 A HN 0.613 nan 8.150 nan 0.000 0.446 332 C N -1.145 118.217 119.300 0.104 0.000 2.466 332 C HA 0.141 4.601 4.460 0.001 0.000 0.278 332 C C 3.298 178.477 174.990 0.315 0.000 1.288 332 C CA 0.545 59.688 59.018 0.208 0.000 1.722 332 C CB -1.305 26.531 27.740 0.159 0.000 2.017 332 C HN 0.711 nan 8.230 nan 0.000 0.488 333 A N 0.749 123.682 122.820 0.188 0.000 1.883 333 A HA -0.261 4.060 4.320 0.001 0.000 0.217 333 A C 2.226 179.905 177.584 0.159 0.000 1.186 333 A CA 2.150 54.283 52.037 0.161 0.000 0.624 333 A CB -0.806 18.247 19.000 0.089 0.000 0.822 333 A HN 0.651 nan 8.150 nan 0.000 0.444 334 M N -1.680 117.996 119.600 0.127 0.000 2.082 334 M HA -0.193 4.287 4.480 0.001 0.000 0.258 334 M C 2.128 178.496 176.300 0.113 0.000 1.071 334 M CA 2.615 57.972 55.300 0.095 0.000 1.103 334 M CB -0.401 32.245 32.600 0.078 0.000 1.307 334 M HN 0.411 nan 8.290 nan 0.000 0.409 335 F N 0.600 120.553 119.950 0.004 0.000 2.091 335 F HA -0.301 4.226 4.527 0.000 0.000 0.299 335 F C 2.311 178.061 175.800 -0.083 0.000 1.103 335 F CA 2.160 60.125 58.000 -0.059 0.000 1.228 335 F CB -0.373 38.504 39.000 -0.205 0.000 0.984 335 F HN 0.338 nan 8.300 nan 0.000 0.477 336 H N -1.117 118.121 119.070 0.279 0.000 2.486 336 H HA 0.132 4.689 4.556 0.001 0.000 0.287 336 H C 1.136 176.510 175.328 0.077 0.000 1.010 336 H CA 1.412 57.561 56.048 0.168 0.000 1.324 336 H CB -0.290 29.581 29.762 0.182 0.000 1.446 336 H HN 0.441 nan 8.280 nan 0.000 0.537 337 N N -0.115 118.687 118.700 0.171 0.000 2.220 337 N HA 0.114 4.854 4.740 0.001 0.000 0.195 337 N C 0.172 175.707 175.510 0.042 0.000 1.123 337 N CA -0.165 52.944 53.050 0.097 0.000 0.874 337 N CB 0.810 39.349 38.487 0.087 0.000 0.995 337 N HN 0.031 nan 8.380 nan 0.000 0.498 338 M N 1.053 120.661 119.600 0.013 0.000 2.241 338 M HA 0.209 4.689 4.480 0.001 0.000 0.335 338 M C 1.084 177.357 176.300 -0.045 0.000 1.122 338 M CA -0.395 54.891 55.300 -0.024 0.000 1.164 338 M CB 0.769 33.338 32.600 -0.052 0.000 1.459 338 M HN 0.089 nan 8.290 nan 0.000 0.461 339 G N 1.335 110.109 108.800 -0.043 0.000 2.621 339 G HA2 0.305 4.266 3.960 0.001 0.000 0.271 339 G HA3 0.305 4.266 3.960 0.001 0.000 0.271 339 G C -0.869 173.980 174.900 -0.085 0.000 1.236 339 G CA -0.521 44.550 45.100 -0.048 0.000 0.958 339 G HN 0.736 nan 8.290 nan 0.000 0.512 340 E N -0.658 119.495 120.200 -0.078 0.000 2.212 340 E HA 0.292 4.642 4.350 0.001 0.000 0.268 340 E C 1.134 177.692 176.600 -0.070 0.000 0.902 340 E CA -0.669 55.672 56.400 -0.098 0.000 0.779 340 E CB 2.466 32.109 29.700 -0.094 0.000 1.172 340 E HN 0.301 nan 8.360 nan 0.000 0.409 341 L N 1.619 122.796 121.223 -0.075 0.000 1.997 341 L HA -0.307 4.033 4.340 0.001 0.000 0.216 341 L C 2.319 179.164 176.870 -0.042 0.000 1.074 341 L CA 1.885 56.693 54.840 -0.054 0.000 0.763 341 L CB -0.467 41.559 42.059 -0.055 0.000 0.890 341 L HN 0.708 nan 8.230 nan 0.000 0.434 342 A N -0.308 122.486 122.820 -0.043 0.000 1.978 342 A HA -0.189 4.132 4.320 0.001 0.000 0.220 342 A C 2.453 180.022 177.584 -0.025 0.000 1.170 342 A CA 1.755 53.773 52.037 -0.031 0.000 0.636 342 A CB -0.694 18.289 19.000 -0.029 0.000 0.810 342 A HN 0.456 nan 8.150 nan 0.000 0.448 343 A N -1.145 121.658 122.820 -0.028 0.000 2.067 343 A HA 0.052 4.372 4.320 0.001 0.000 0.219 343 A C 2.080 179.653 177.584 -0.019 0.000 1.158 343 A CA 1.686 53.710 52.037 -0.022 0.000 0.661 343 A CB -0.365 18.622 19.000 -0.022 0.000 0.801 343 A HN 0.393 nan 8.150 nan 0.000 0.452 344 S N -0.508 115.178 115.700 -0.022 0.000 2.557 344 S HA 0.124 4.595 4.470 0.001 0.000 0.223 344 S C 0.213 174.803 174.600 -0.017 0.000 0.969 344 S CA 0.103 58.292 58.200 -0.019 0.000 0.927 344 S CB -0.391 62.796 63.200 -0.021 0.000 0.806 344 S HN 0.776 nan 8.310 nan 0.000 0.489 345 N N 0.808 119.498 118.700 -0.017 0.000 2.725 345 N HA -0.166 4.575 4.740 0.001 0.000 0.249 345 N C -0.809 174.692 175.510 -0.016 0.000 1.103 345 N CA 0.413 53.453 53.050 -0.015 0.000 0.707 345 N CB -1.406 37.074 38.487 -0.012 0.000 1.043 345 N HN 0.427 nan 8.380 nan 0.000 0.553 346 I N 0.814 121.372 120.570 -0.020 0.000 2.325 346 I HA 0.270 4.440 4.170 0.001 0.000 0.291 346 I C 0.187 176.292 176.117 -0.020 0.000 1.019 346 I CA -0.787 60.502 61.300 -0.020 0.000 1.302 346 I CB 1.039 39.026 38.000 -0.022 0.000 1.401 346 I HN -0.172 nan 8.210 nan 0.000 0.485 347 V N 7.672 127.576 119.914 -0.017 0.000 2.409 347 V HA 0.478 4.599 4.120 0.001 0.000 0.291 347 V C 0.131 176.216 176.094 -0.015 0.000 1.020 347 V CA -0.522 61.768 62.300 -0.016 0.000 0.848 347 V CB 1.435 33.251 31.823 -0.013 0.000 0.990 347 V HN 0.530 nan 8.190 nan 0.000 0.430 348 L N 4.772 125.986 121.223 -0.016 0.000 2.299 348 L HA 0.742 5.083 4.340 0.001 0.000 0.268 348 L C -1.831 175.032 176.870 -0.012 0.000 1.012 348 L CA -1.555 53.276 54.840 -0.014 0.000 0.816 348 L CB 1.395 43.444 42.059 -0.016 0.000 1.355 348 L HN 0.476 nan 8.230 nan 0.000 0.457 349 P HA 0.000 nan 4.420 nan 0.000 0.216 349 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 349 P CB 0.000 31.696 31.700 -0.007 0.000 0.726