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 1jhp_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 0.000 176.866 176.870 -0.007 0.000 1.165 4 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 4 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 5 H N -0.079 118.989 119.070 -0.004 0.000 2.421 5 H HA 0.337 4.894 4.556 0.001 0.000 0.298 5 H C 1.876 177.201 175.328 -0.005 0.000 1.087 5 H CA 2.959 59.005 56.048 -0.002 0.000 1.330 5 H CB -0.703 29.059 29.762 -0.000 0.000 1.388 5 H HN 0.640 nan 8.280 nan 0.000 0.526 6 A N 0.825 123.641 122.820 -0.007 0.000 1.834 6 A HA 0.057 4.378 4.320 0.001 0.000 0.216 6 A C 2.635 180.211 177.584 -0.014 0.000 1.203 6 A CA 2.020 54.051 52.037 -0.009 0.000 0.621 6 A CB -1.022 17.973 19.000 -0.010 0.000 0.841 6 A HN 0.818 nan 8.150 nan 0.000 0.446 7 L N 0.126 121.338 121.223 -0.018 0.000 1.997 7 L HA -0.258 4.083 4.340 0.001 0.000 0.227 7 L C 2.310 179.164 176.870 -0.028 0.000 1.087 7 L CA 2.499 57.323 54.840 -0.027 0.000 0.797 7 L CB -1.022 41.019 42.059 -0.030 0.000 0.902 7 L HN 0.439 nan 8.230 nan 0.000 0.441 8 L N -0.663 120.548 121.223 -0.021 0.000 2.043 8 L HA -0.252 4.089 4.340 0.001 0.000 0.212 8 L C 2.899 179.763 176.870 -0.010 0.000 1.075 8 L CA 1.953 56.784 54.840 -0.016 0.000 0.752 8 L CB -0.732 41.322 42.059 -0.008 0.000 0.891 8 L HN 0.477 nan 8.230 nan 0.000 0.432 9 R N 0.346 120.841 120.500 -0.007 0.000 2.075 9 R HA -0.159 4.182 4.340 0.001 0.000 0.232 9 R C 1.166 177.464 176.300 -0.003 0.000 1.126 9 R CA 1.744 57.843 56.100 -0.003 0.000 0.963 9 R CB -0.182 30.117 30.300 -0.002 0.000 0.858 9 R HN 0.309 nan 8.270 nan 0.000 0.435 10 D N 0.798 121.191 120.400 -0.011 0.000 2.371 10 D HA 0.026 4.666 4.640 0.001 0.000 0.234 10 D C 0.173 176.461 176.300 -0.019 0.000 1.049 10 D CA 0.441 54.433 54.000 -0.014 0.000 0.907 10 D CB -0.103 40.686 40.800 -0.019 0.000 0.891 10 D HN 0.298 nan 8.370 nan 0.000 0.531 11 I N 3.171 123.731 120.570 -0.017 0.000 2.505 11 I HA 0.041 4.211 4.170 0.001 0.000 0.287 11 I C -1.815 174.320 176.117 0.031 0.000 1.104 11 I CA -1.480 59.806 61.300 -0.022 0.000 1.387 11 I CB 0.461 38.452 38.000 -0.015 0.000 1.404 11 I HN -0.245 nan 8.210 nan 0.000 0.528 12 P HA 0.187 nan 4.420 nan 0.000 0.271 12 P C -0.589 176.822 177.300 0.185 0.000 1.218 12 P CA -0.410 62.748 63.100 0.095 0.000 0.780 12 P CB 0.805 32.561 31.700 0.094 0.000 0.901 13 A N 4.430 127.319 122.820 0.115 0.000 2.304 13 A HA 0.581 4.901 4.320 0.001 0.000 0.271 13 A C -2.093 175.536 177.584 0.075 0.000 1.091 13 A CA -1.337 50.752 52.037 0.087 0.000 0.812 13 A CB -1.069 17.955 19.000 0.041 0.000 1.056 13 A HN 0.425 nan 8.150 nan 0.000 0.489 14 P HA 0.120 nan 4.420 nan 0.000 0.271 14 P C -0.881 176.413 177.300 -0.009 0.000 1.218 14 P CA -0.196 62.882 63.100 -0.037 0.000 0.780 14 P CB 0.452 32.077 31.700 -0.125 0.000 0.901 15 D N 1.715 122.113 120.400 -0.003 0.000 2.435 15 D HA 0.189 4.829 4.640 0.001 0.000 0.230 15 D C 1.222 177.518 176.300 -0.008 0.000 1.215 15 D CA -0.189 53.812 54.000 0.002 0.000 0.947 15 D CB 0.375 41.180 40.800 0.008 0.000 1.048 15 D HN 0.273 nan 8.370 nan 0.000 0.512 16 A N 4.258 127.074 122.820 -0.007 0.000 1.978 16 A HA -0.187 4.133 4.320 0.001 0.000 0.220 16 A C 1.946 179.530 177.584 0.001 0.000 1.170 16 A CA 1.035 53.068 52.037 -0.006 0.000 0.636 16 A CB -0.269 18.728 19.000 -0.005 0.000 0.810 16 A HN 0.609 nan 8.150 nan 0.000 0.448 17 E N 0.449 120.651 120.200 0.004 0.000 2.051 17 E HA -0.154 4.197 4.350 0.001 0.000 0.192 17 E C 2.237 178.845 176.600 0.012 0.000 0.991 17 E CA 1.317 57.723 56.400 0.010 0.000 0.799 17 E CB -0.360 29.347 29.700 0.011 0.000 0.748 17 E HN 0.468 nan 8.360 nan 0.000 0.449 18 A N 1.115 123.938 122.820 0.006 0.000 1.908 18 A HA -0.189 4.132 4.320 0.001 0.000 0.218 18 A C 2.398 179.983 177.584 0.002 0.000 1.181 18 A CA 2.045 54.083 52.037 0.001 0.000 0.627 18 A CB -0.612 18.380 19.000 -0.014 0.000 0.818 18 A HN 0.311 nan 8.150 nan 0.000 0.445 19 M N -0.481 119.117 119.600 -0.004 0.000 2.108 19 M HA -0.172 4.308 4.480 0.001 0.000 0.261 19 M C 2.502 178.818 176.300 0.026 0.000 1.066 19 M CA 1.563 56.863 55.300 0.000 0.000 1.107 19 M CB -0.443 32.150 32.600 -0.011 0.000 1.356 19 M HN 0.473 nan 8.290 nan 0.000 0.406 20 A N 0.185 123.020 122.820 0.025 0.000 1.933 20 A HA -0.136 4.184 4.320 0.001 0.000 0.218 20 A C 2.179 179.796 177.584 0.055 0.000 1.175 20 A CA 1.475 53.532 52.037 0.034 0.000 0.628 20 A CB -0.582 18.433 19.000 0.024 0.000 0.814 20 A HN 0.417 nan 8.150 nan 0.000 0.444 21 R N -1.284 119.251 120.500 0.060 0.000 2.115 21 R HA -0.070 4.271 4.340 0.001 0.000 0.230 21 R C 2.215 178.608 176.300 0.156 0.000 1.111 21 R CA 1.612 57.765 56.100 0.088 0.000 0.976 21 R CB -0.474 29.869 30.300 0.072 0.000 0.870 21 R HN 0.507 nan 8.270 nan 0.000 0.445 22 T N 0.481 115.131 114.554 0.161 0.000 2.737 22 T HA -0.181 4.169 4.350 0.001 0.000 0.265 22 T C 1.660 176.535 174.700 0.291 0.000 1.038 22 T CA 1.418 63.698 62.100 0.300 0.000 1.144 22 T CB -0.089 68.853 68.868 0.124 0.000 0.866 22 T HN 0.158 nan 8.240 nan 0.000 0.434 23 Q N 1.246 121.139 119.800 0.155 0.000 2.061 23 Q HA -0.136 4.205 4.340 0.001 0.000 0.204 23 Q C 2.543 178.596 176.000 0.088 0.000 0.984 23 Q CA 2.738 58.605 55.803 0.107 0.000 0.846 23 Q CB -0.891 27.885 28.738 0.062 0.000 0.902 23 Q HN 0.636 nan 8.270 nan 0.000 0.421 24 Q N 0.191 120.043 119.800 0.086 0.000 2.061 24 Q HA -0.254 4.087 4.340 0.001 0.000 0.204 24 Q C 2.109 178.134 176.000 0.041 0.000 0.984 24 Q CA 2.001 57.838 55.803 0.056 0.000 0.846 24 Q CB -1.546 27.227 28.738 0.059 0.000 0.902 24 Q HN 0.812 nan 8.270 nan 0.000 0.421 25 H N -0.285 118.774 119.070 -0.019 0.000 2.353 25 H HA -0.013 4.543 4.556 0.001 0.000 0.300 25 H C 2.178 177.407 175.328 -0.166 0.000 1.090 25 H CA 1.650 57.624 56.048 -0.123 0.000 1.327 25 H CB -0.025 29.610 29.762 -0.211 0.000 1.383 25 H HN 0.525 nan 8.280 nan 0.000 0.508 26 I N 0.951 121.498 120.570 -0.039 0.000 2.226 26 I HA -0.260 3.910 4.170 0.001 0.000 0.245 26 I C 2.037 178.085 176.117 -0.115 0.000 1.100 26 I CA 1.383 62.641 61.300 -0.071 0.000 1.374 26 I CB -0.236 37.816 38.000 0.086 0.000 1.057 26 I HN 0.168 nan 8.210 nan 0.000 0.413 27 D N 0.696 121.054 120.400 -0.070 0.000 2.265 27 D HA -0.126 4.515 4.640 0.001 0.000 0.208 27 D C 1.988 178.226 176.300 -0.102 0.000 0.977 27 D CA 1.362 55.323 54.000 -0.064 0.000 0.871 27 D CB -0.304 40.477 40.800 -0.032 0.000 0.925 27 D HN 0.434 nan 8.370 nan 0.000 0.485 28 G N -0.426 108.273 108.800 -0.169 0.000 3.042 28 G HA2 0.106 4.067 3.960 0.001 0.000 0.212 28 G HA3 0.106 4.067 3.960 0.001 0.000 0.212 28 G C 0.566 175.340 174.900 -0.210 0.000 1.166 28 G CA -0.266 44.728 45.100 -0.177 0.000 0.767 28 G HN 0.031 nan 8.290 nan 0.000 0.546 29 L N 0.380 121.461 121.223 -0.238 0.000 2.472 29 L HA 0.258 4.598 4.340 0.001 0.000 0.260 29 L C 1.213 178.009 176.870 -0.124 0.000 1.209 29 L CA -0.627 54.086 54.840 -0.212 0.000 0.817 29 L CB 0.576 42.505 42.059 -0.217 0.000 1.106 29 L HN -0.011 nan 8.230 nan 0.000 0.479 30 L N 2.959 124.122 121.223 -0.100 0.000 3.160 30 L HA -0.049 4.292 4.340 0.001 0.000 0.258 30 L C 0.326 177.166 176.870 -0.050 0.000 1.463 30 L CA 0.473 55.273 54.840 -0.065 0.000 1.153 30 L CB -1.244 40.785 42.059 -0.052 0.000 1.417 30 L HN 0.680 nan 8.230 nan 0.000 0.448 31 K N 0.505 120.874 120.400 -0.051 0.000 2.736 31 K HA 0.433 4.753 4.320 0.001 0.000 0.290 31 K C -3.147 173.432 176.600 -0.035 0.000 1.033 31 K CA -1.602 54.663 56.287 -0.037 0.000 0.852 31 K CB 0.682 33.162 32.500 -0.033 0.000 1.494 31 K HN -0.318 nan 8.250 nan 0.000 0.378 32 P HA 0.192 nan 4.420 nan 0.000 0.271 32 P C -2.502 174.786 177.300 -0.020 0.000 1.226 32 P CA -0.964 62.124 63.100 -0.021 0.000 0.765 32 P CB -0.265 31.426 31.700 -0.014 0.000 0.835 33 P HA -0.025 nan 4.420 nan 0.000 0.262 33 P C 1.174 178.468 177.300 -0.010 0.000 1.182 33 P CA 1.247 64.336 63.100 -0.019 0.000 0.761 33 P CB 0.020 31.709 31.700 -0.019 0.000 0.795 34 G N 2.828 111.625 108.800 -0.005 0.000 2.189 34 G HA2 -0.347 3.614 3.960 0.001 0.000 0.267 34 G HA3 -0.347 3.614 3.960 0.001 0.000 0.267 34 G C 1.250 176.153 174.900 0.004 0.000 0.975 34 G CA 0.713 45.815 45.100 0.004 0.000 0.644 34 G HN 0.611 nan 8.290 nan 0.000 0.537 35 S N -0.946 114.753 115.700 -0.001 0.000 2.442 35 S HA 0.115 4.586 4.470 0.001 0.000 0.236 35 S C 1.780 176.381 174.600 0.003 0.000 1.007 35 S CA 1.453 59.652 58.200 -0.001 0.000 0.965 35 S CB -0.039 63.158 63.200 -0.006 0.000 0.773 35 S HN 0.410 nan 8.310 nan 0.000 0.504 36 L N 1.839 123.065 121.223 0.005 0.000 2.629 36 L HA 0.394 4.734 4.340 0.001 0.000 0.230 36 L C 1.758 178.638 176.870 0.016 0.000 1.151 36 L CA 0.353 55.198 54.840 0.009 0.000 0.924 36 L CB -1.085 40.979 42.059 0.008 0.000 1.137 36 L HN 0.518 nan 8.230 nan 0.000 0.457 37 G N 0.565 109.378 108.800 0.021 0.000 2.698 37 G HA2 -0.497 3.464 3.960 0.001 0.000 0.337 37 G HA3 -0.497 3.464 3.960 0.001 0.000 0.337 37 G C 1.415 176.343 174.900 0.047 0.000 1.286 37 G CA 0.868 45.988 45.100 0.033 0.000 1.000 37 G HN 0.311 nan 8.290 nan 0.000 0.547 38 R N -0.599 119.942 120.500 0.068 0.000 2.193 38 R HA 0.099 4.439 4.340 0.001 0.000 0.229 38 R C 2.683 179.010 176.300 0.045 0.000 1.110 38 R CA 1.387 57.551 56.100 0.107 0.000 0.988 38 R CB -0.440 29.992 30.300 0.221 0.000 0.871 38 R HN 0.361 nan 8.270 nan 0.000 0.458 39 L N 0.893 122.117 121.223 0.002 0.000 2.141 39 L HA -0.127 4.213 4.340 0.001 0.000 0.209 39 L C 1.603 178.484 176.870 0.020 0.000 1.094 39 L CA 1.762 56.588 54.840 -0.025 0.000 0.763 39 L CB -0.245 41.802 42.059 -0.021 0.000 0.908 39 L HN 0.202 nan 8.230 nan 0.000 0.437 40 E N -1.632 118.591 120.200 0.038 0.000 2.047 40 E HA -0.174 4.177 4.350 0.001 0.000 0.191 40 E C 1.972 178.607 176.600 0.058 0.000 0.987 40 E CA 1.649 58.083 56.400 0.057 0.000 0.799 40 E CB -0.297 29.431 29.700 0.048 0.000 0.752 40 E HN 0.426 nan 8.360 nan 0.000 0.449 41 T N 2.175 116.762 114.554 0.055 0.000 2.652 41 T HA -0.170 4.181 4.350 0.001 0.000 0.267 41 T C 1.876 176.610 174.700 0.056 0.000 1.039 41 T CA 1.031 63.165 62.100 0.056 0.000 1.153 41 T CB -0.361 68.550 68.868 0.072 0.000 0.863 41 T HN 0.008 nan 8.240 nan 0.000 0.428 42 L N 1.670 122.933 121.223 0.067 0.000 1.990 42 L HA -0.107 4.233 4.340 0.001 0.000 0.213 42 L C 2.655 179.537 176.870 0.020 0.000 1.072 42 L CA 2.269 57.144 54.840 0.058 0.000 0.755 42 L CB -1.299 40.765 42.059 0.008 0.000 0.889 42 L HN 0.261 nan 8.230 nan 0.000 0.432 43 A N -1.409 121.421 122.820 0.016 0.000 1.948 43 A HA -0.186 4.135 4.320 0.001 0.000 0.220 43 A C 2.289 179.841 177.584 -0.054 0.000 1.177 43 A CA 2.174 54.201 52.037 -0.016 0.000 0.636 43 A CB -1.137 17.898 19.000 0.058 0.000 0.815 43 A HN 0.362 nan 8.150 nan 0.000 0.449 44 V N -0.095 119.818 119.914 -0.002 0.000 2.427 44 V HA -0.286 3.834 4.120 0.001 0.000 0.248 44 V C 2.688 178.759 176.094 -0.038 0.000 1.051 44 V CA 2.161 64.454 62.300 -0.012 0.000 1.048 44 V CB -0.752 31.084 31.823 0.022 0.000 0.666 44 V HN 0.796 nan 8.190 nan 0.000 0.456 45 Q N -0.134 119.651 119.800 -0.024 0.000 2.096 45 Q HA -0.226 4.114 4.340 0.001 0.000 0.204 45 Q C 2.234 178.202 176.000 -0.055 0.000 0.982 45 Q CA 1.948 57.728 55.803 -0.039 0.000 0.850 45 Q CB -0.173 28.559 28.738 -0.011 0.000 0.901 45 Q HN 0.614 nan 8.270 nan 0.000 0.422 46 L N 0.170 121.364 121.223 -0.048 0.000 2.093 46 L HA -0.130 4.210 4.340 0.001 0.000 0.208 46 L C 2.581 179.404 176.870 -0.078 0.000 1.085 46 L CA 0.920 55.730 54.840 -0.050 0.000 0.755 46 L CB -0.582 41.443 42.059 -0.056 0.000 0.904 46 L HN 0.277 nan 8.230 nan 0.000 0.435 47 A N 0.248 122.992 122.820 -0.125 0.000 2.019 47 A HA -0.107 4.213 4.320 0.001 0.000 0.219 47 A C 2.300 179.841 177.584 -0.072 0.000 1.164 47 A CA 1.582 53.536 52.037 -0.137 0.000 0.644 47 A CB -0.993 17.900 19.000 -0.179 0.000 0.805 47 A HN 0.456 nan 8.150 nan 0.000 0.449 48 G N -1.106 107.656 108.800 -0.063 0.000 2.650 48 G HA2 0.197 4.157 3.960 0.001 0.000 0.214 48 G HA3 0.197 4.157 3.960 0.001 0.000 0.214 48 G C 0.684 175.565 174.900 -0.031 0.000 1.136 48 G CA -0.103 44.965 45.100 -0.054 0.000 0.789 48 G HN 0.490 nan 8.290 nan 0.000 0.536 49 M N 1.308 120.908 119.600 -0.001 0.000 2.143 49 M HA 0.201 4.681 4.480 0.001 0.000 0.348 49 M C -1.625 174.746 176.300 0.117 0.000 1.375 49 M CA -1.654 53.718 55.300 0.120 0.000 1.124 49 M CB 1.732 34.439 32.600 0.179 0.000 1.669 49 M HN -0.157 nan 8.290 nan 0.000 0.469 50 P HA -0.126 nan 4.420 nan 0.000 0.216 50 P C 1.360 178.697 177.300 0.062 0.000 1.150 50 P CA 1.314 64.467 63.100 0.088 0.000 0.837 50 P CB -0.008 31.744 31.700 0.087 0.000 0.786 51 G N -0.780 108.066 108.800 0.075 0.000 2.625 51 G HA2 -0.124 3.837 3.960 0.001 0.000 0.214 51 G HA3 -0.124 3.837 3.960 0.001 0.000 0.214 51 G C 1.202 176.124 174.900 0.036 0.000 1.132 51 G CA 0.136 45.265 45.100 0.048 0.000 0.782 51 G HN 0.262 nan 8.290 nan 0.000 0.538 52 L N -0.234 121.012 121.223 0.038 0.000 2.592 52 L HA 0.148 4.488 4.340 0.001 0.000 0.227 52 L C 0.355 177.223 176.870 -0.002 0.000 1.127 52 L CA -0.234 54.613 54.840 0.012 0.000 0.884 52 L CB -0.253 41.810 42.059 0.006 0.000 1.065 52 L HN 0.108 nan 8.230 nan 0.000 0.457 53 N N 0.835 119.538 118.700 0.005 0.000 2.756 53 N HA -0.186 4.555 4.740 0.001 0.000 0.248 53 N C 1.041 176.547 175.510 -0.006 0.000 1.062 53 N CA 0.950 54.001 53.050 0.001 0.000 0.696 53 N CB -1.809 36.678 38.487 -0.000 0.000 0.946 53 N HN 0.539 nan 8.380 nan 0.000 0.548 54 G N -1.986 106.806 108.800 -0.013 0.000 2.180 54 G HA2 -0.316 3.644 3.960 0.001 0.000 0.263 54 G HA3 -0.316 3.644 3.960 0.001 0.000 0.263 54 G C 0.174 175.033 174.900 -0.068 0.000 0.989 54 G CA 1.301 46.385 45.100 -0.026 0.000 0.692 54 G HN 0.980 nan 8.290 nan 0.000 0.526 55 T N -0.186 114.312 114.554 -0.093 0.000 2.894 55 T HA 0.624 4.975 4.350 0.001 0.000 0.309 55 T C -3.089 171.483 174.700 -0.212 0.000 1.208 55 T CA -1.022 60.957 62.100 -0.202 0.000 1.016 55 T CB 2.449 71.290 68.868 -0.045 0.000 1.192 55 T HN -0.054 nan 8.240 nan 0.000 0.491 56 P HA 0.283 nan 4.420 nan 0.000 0.276 56 P C -1.273 176.033 177.300 0.010 0.000 1.264 56 P CA 0.017 62.975 63.100 -0.236 0.000 0.769 56 P CB 0.029 31.502 31.700 -0.378 0.000 0.840 57 Q N 1.525 121.323 119.800 -0.003 0.000 2.435 57 Q HA 0.663 5.004 4.340 0.001 0.000 0.282 57 Q C -1.974 174.011 176.000 -0.024 0.000 1.020 57 Q CA -1.167 54.634 55.803 -0.003 0.000 0.820 57 Q CB 1.569 30.288 28.738 -0.032 0.000 1.436 57 Q HN 0.063 nan 8.270 nan 0.000 0.395 58 V N 2.036 121.929 119.914 -0.035 0.000 2.482 58 V HA 0.567 4.687 4.120 0.001 0.000 0.295 58 V C 0.315 176.374 176.094 -0.058 0.000 1.026 58 V CA 0.144 62.418 62.300 -0.045 0.000 0.856 58 V CB 1.035 32.838 31.823 -0.033 0.000 1.001 58 V HN 0.992 nan 8.190 nan 0.000 0.424 59 G N 3.758 112.516 108.800 -0.071 0.000 3.199 59 G HA2 0.247 4.208 3.960 0.001 0.000 0.184 59 G HA3 0.247 4.208 3.960 0.001 0.000 0.184 59 G C 0.087 174.940 174.900 -0.078 0.000 1.974 59 G CA -0.137 44.920 45.100 -0.071 0.000 0.885 59 G HN 0.574 nan 8.290 nan 0.000 0.575 60 E N 0.479 120.620 120.200 -0.097 0.000 2.283 60 E HA 0.435 4.786 4.350 0.001 0.000 0.267 60 E C -0.875 175.634 176.600 -0.153 0.000 1.045 60 E CA -0.105 56.236 56.400 -0.098 0.000 0.884 60 E CB 1.756 31.408 29.700 -0.079 0.000 1.106 60 E HN 0.202 nan 8.360 nan 0.000 0.408 61 K N 0.405 120.734 120.400 -0.119 0.000 2.324 61 K HA 0.664 4.985 4.320 0.001 0.000 0.253 61 K C -1.098 175.448 176.600 -0.090 0.000 0.932 61 K CA -0.574 55.631 56.287 -0.136 0.000 0.799 61 K CB 2.214 34.672 32.500 -0.070 0.000 1.154 61 K HN 0.521 nan 8.250 nan 0.000 0.425 62 A N 1.826 124.570 122.820 -0.127 0.000 2.475 62 A HA 0.680 5.001 4.320 0.001 0.000 0.301 62 A C -1.208 176.425 177.584 0.081 0.000 1.059 62 A CA -0.745 51.293 52.037 0.002 0.000 0.710 62 A CB 1.369 20.326 19.000 -0.072 0.000 1.288 62 A HN 0.380 nan 8.150 nan 0.000 0.408 63 V N 2.241 122.246 119.914 0.151 0.000 2.409 63 V HA 0.425 4.546 4.120 0.001 0.000 0.291 63 V C -0.901 175.311 176.094 0.196 0.000 1.020 63 V CA -0.449 61.946 62.300 0.157 0.000 0.848 63 V CB 1.006 32.902 31.823 0.123 0.000 0.990 63 V HN 0.683 nan 8.190 nan 0.000 0.430 64 L N 5.877 127.209 121.223 0.182 0.000 2.257 64 L HA 0.509 4.850 4.340 0.001 0.000 0.290 64 L C -0.091 176.856 176.870 0.128 0.000 1.044 64 L CA 0.106 55.053 54.840 0.178 0.000 0.810 64 L CB 1.709 43.863 42.059 0.159 0.000 1.193 64 L HN 0.472 nan 8.230 nan 0.000 0.425 65 V N 4.874 124.859 119.914 0.119 0.000 2.328 65 V HA 0.426 4.547 4.120 0.001 0.000 0.278 65 V C 0.136 176.266 176.094 0.059 0.000 1.021 65 V CA -0.713 61.636 62.300 0.082 0.000 0.838 65 V CB 1.342 33.210 31.823 0.075 0.000 0.999 65 V HN 0.569 nan 8.190 nan 0.000 0.447 66 M N 4.499 124.130 119.600 0.052 0.000 2.084 66 M HA 0.378 4.859 4.480 0.001 0.000 0.351 66 M C -0.534 175.798 176.300 0.052 0.000 1.240 66 M CA 0.013 55.337 55.300 0.041 0.000 1.083 66 M CB 0.464 33.089 32.600 0.042 0.000 1.593 66 M HN 0.533 nan 8.290 nan 0.000 0.463 67 C N 3.029 122.352 119.300 0.038 0.000 2.351 67 C HA 1.003 5.463 4.460 0.001 0.000 0.326 67 C C 0.365 175.379 174.990 0.040 0.000 1.272 67 C CA -0.694 58.350 59.018 0.044 0.000 1.650 67 C CB 0.729 28.485 27.740 0.026 0.000 2.257 67 C HN 0.983 nan 8.230 nan 0.000 0.505 68 A N 2.386 125.233 122.820 0.045 0.000 2.599 68 A HA 0.685 5.006 4.320 0.001 0.000 0.294 68 A C -1.657 175.875 177.584 -0.087 0.000 1.055 68 A CA -0.460 51.576 52.037 -0.001 0.000 0.683 68 A CB 0.924 19.938 19.000 0.022 0.000 1.278 68 A HN 0.772 nan 8.150 nan 0.000 0.412 69 D N 0.862 121.191 120.400 -0.118 0.000 2.277 69 D HA 0.507 5.148 4.640 0.001 0.000 0.250 69 D C -0.789 175.328 176.300 -0.304 0.000 1.032 69 D CA 0.150 54.099 54.000 -0.085 0.000 0.947 69 D CB 0.828 41.606 40.800 -0.036 0.000 1.159 69 D HN 0.574 nan 8.370 nan 0.000 0.460 70 H N -0.507 118.576 119.070 0.023 0.000 2.600 70 H HA 0.240 4.796 4.556 0.001 0.000 0.357 70 H C 0.943 176.308 175.328 0.061 0.000 1.106 70 H CA -0.729 55.323 56.048 0.006 0.000 1.193 70 H CB 2.109 31.881 29.762 0.017 0.000 1.594 70 H HN 0.568 nan 8.280 nan 0.000 0.526 71 G N 1.429 110.297 108.800 0.115 0.000 2.442 71 G HA2 -0.237 3.723 3.960 0.001 0.000 0.219 71 G HA3 -0.237 3.723 3.960 0.001 0.000 0.219 71 G C 1.481 176.475 174.900 0.157 0.000 1.141 71 G CA 0.788 45.956 45.100 0.112 0.000 0.763 71 G HN 0.465 nan 8.290 nan 0.000 0.554 72 V N -0.063 119.934 119.914 0.137 0.000 2.944 72 V HA -0.154 3.966 4.120 0.001 0.000 0.265 72 V C 2.109 178.271 176.094 0.113 0.000 1.125 72 V CA 1.917 64.272 62.300 0.092 0.000 1.145 72 V CB -0.420 31.427 31.823 0.040 0.000 0.725 72 V HN 0.640 nan 8.190 nan 0.000 0.510 73 W N 1.008 122.325 121.300 0.028 0.000 2.350 73 W HA -0.186 4.475 4.660 0.001 0.000 0.289 73 W C 1.918 178.444 176.519 0.012 0.000 1.215 73 W CA 1.721 59.079 57.345 0.021 0.000 1.236 73 W CB -0.025 29.458 29.460 0.039 0.000 1.130 73 W HN 0.399 nan 8.180 nan 0.000 0.541 74 D N 0.148 120.690 120.400 0.238 0.000 2.378 74 D HA -0.132 4.508 4.640 0.001 0.000 0.222 74 D C 1.222 177.491 176.300 -0.053 0.000 0.980 74 D CA 0.886 54.959 54.000 0.122 0.000 0.907 74 D CB -0.297 40.605 40.800 0.170 0.000 0.899 74 D HN 0.344 nan 8.370 nan 0.000 0.527 75 E N 0.166 120.309 120.200 -0.095 0.000 2.445 75 E HA 0.136 4.487 4.350 0.001 0.000 0.189 75 E C 1.279 177.772 176.600 -0.179 0.000 1.069 75 E CA -0.051 56.285 56.400 -0.107 0.000 0.871 75 E CB 0.122 29.780 29.700 -0.069 0.000 0.991 75 E HN 0.281 nan 8.360 nan 0.000 0.481 76 G N 1.630 110.242 108.800 -0.313 0.000 2.198 76 G HA2 -0.331 3.630 3.960 0.001 0.000 0.260 76 G HA3 -0.331 3.630 3.960 0.001 0.000 0.260 76 G C 1.067 175.780 174.900 -0.312 0.000 1.025 76 G CA 0.603 45.488 45.100 -0.359 0.000 0.769 76 G HN 0.352 nan 8.290 nan 0.000 0.507 77 V N -3.879 115.843 119.914 -0.321 0.000 3.406 77 V HA 0.699 4.820 4.120 0.001 0.000 0.263 77 V C 1.135 177.099 176.094 -0.216 0.000 1.172 77 V CA 1.329 63.500 62.300 -0.216 0.000 1.140 77 V CB 0.192 31.928 31.823 -0.145 0.000 0.784 77 V HN 1.839 nan 8.190 nan 0.000 0.467 78 A N -0.442 122.162 122.820 -0.360 0.000 2.353 78 A HA 0.711 5.031 4.320 0.001 0.000 0.299 78 A C 0.202 177.694 177.584 -0.154 0.000 1.089 78 A CA 0.201 52.119 52.037 -0.198 0.000 0.736 78 A CB 2.080 21.073 19.000 -0.011 0.000 1.195 78 A HN 0.372 nan 8.150 nan 0.000 0.447 79 V N 2.315 122.214 119.914 -0.025 0.000 3.306 79 V HA 0.041 4.162 4.120 0.001 0.000 0.264 79 V C 0.906 177.087 176.094 0.145 0.000 1.149 79 V CA 1.577 63.896 62.300 0.031 0.000 1.143 79 V CB -0.316 31.510 31.823 0.004 0.000 0.767 79 V HN 0.771 nan 8.190 nan 0.000 0.476 80 S N 2.171 117.994 115.700 0.205 0.000 2.565 80 S HA 0.368 4.839 4.470 0.001 0.000 0.276 80 S C -2.414 172.400 174.600 0.358 0.000 1.326 80 S CA -0.652 57.679 58.200 0.218 0.000 1.045 80 S CB 1.117 64.422 63.200 0.175 0.000 0.918 80 S HN 0.359 nan 8.310 nan 0.000 0.505 81 P HA 0.166 nan 4.420 nan 0.000 0.271 81 P C 0.736 177.965 177.300 -0.117 0.000 1.216 81 P CA -0.363 62.818 63.100 0.135 0.000 0.771 81 P CB 0.521 32.253 31.700 0.053 0.000 0.864 82 K N 2.321 122.360 120.400 -0.601 0.000 2.107 82 K HA -0.213 4.108 4.320 0.001 0.000 0.211 82 K C 1.672 178.072 176.600 -0.334 0.000 1.049 82 K CA 1.996 57.822 56.287 -0.769 0.000 0.927 82 K CB -0.573 31.217 32.500 -1.184 0.000 0.714 82 K HN 0.496 nan 8.250 nan 0.000 0.452 83 I N -1.627 118.798 120.570 -0.242 0.000 2.657 83 I HA -0.169 4.001 4.170 0.001 0.000 0.261 83 I C 1.704 177.775 176.117 -0.078 0.000 1.212 83 I CA 0.991 62.211 61.300 -0.134 0.000 1.453 83 I CB -0.481 37.458 38.000 -0.103 0.000 1.092 83 I HN -0.195 nan 8.210 nan 0.000 0.452 84 V N 1.585 121.462 119.914 -0.061 0.000 2.469 84 V HA -0.288 3.832 4.120 0.001 0.000 0.251 84 V C 2.608 178.695 176.094 -0.011 0.000 1.064 84 V CA 2.544 64.834 62.300 -0.017 0.000 1.066 84 V CB -1.466 30.365 31.823 0.013 0.000 0.667 84 V HN 0.627 nan 8.190 nan 0.000 0.461 85 T N 0.624 115.167 114.554 -0.020 0.000 2.652 85 T HA -0.240 4.110 4.350 0.001 0.000 0.267 85 T C 2.088 176.783 174.700 -0.008 0.000 1.039 85 T CA 1.818 63.917 62.100 -0.001 0.000 1.153 85 T CB -0.510 68.359 68.868 0.002 0.000 0.863 85 T HN 0.598 nan 8.240 nan 0.000 0.428 86 A N 0.851 123.655 122.820 -0.026 0.000 1.877 86 A HA -0.024 4.297 4.320 0.001 0.000 0.216 86 A C 2.267 179.841 177.584 -0.017 0.000 1.186 86 A CA 1.297 53.319 52.037 -0.025 0.000 0.620 86 A CB -0.798 18.180 19.000 -0.037 0.000 0.822 86 A HN 0.406 nan 8.150 nan 0.000 0.443 87 I N -0.497 120.063 120.570 -0.018 0.000 2.099 87 I HA -0.263 3.908 4.170 0.001 0.000 0.239 87 I C 2.674 178.789 176.117 -0.002 0.000 1.066 87 I CA 1.554 62.848 61.300 -0.010 0.000 1.324 87 I CB -0.397 37.598 38.000 -0.010 0.000 1.037 87 I HN 0.245 nan 8.210 nan 0.000 0.401 88 Q N 0.270 120.072 119.800 0.003 0.000 2.135 88 Q HA -0.168 4.172 4.340 0.001 0.000 0.204 88 Q C 2.389 178.395 176.000 0.010 0.000 0.981 88 Q CA 1.924 57.733 55.803 0.010 0.000 0.856 88 Q CB -0.596 28.153 28.738 0.019 0.000 0.902 88 Q HN 0.590 nan 8.270 nan 0.000 0.425 89 A N 0.491 123.315 122.820 0.007 0.000 1.902 89 A HA -0.125 4.195 4.320 0.001 0.000 0.217 89 A C 2.286 179.870 177.584 0.001 0.000 1.181 89 A CA 2.038 54.078 52.037 0.006 0.000 0.623 89 A CB -0.717 18.284 19.000 0.001 0.000 0.818 89 A HN 0.392 nan 8.150 nan 0.000 0.443 90 A N 0.218 123.036 122.820 -0.003 0.000 1.902 90 A HA -0.197 4.124 4.320 0.001 0.000 0.217 90 A C 1.914 179.496 177.584 -0.002 0.000 1.181 90 A CA 1.752 53.786 52.037 -0.005 0.000 0.623 90 A CB -0.638 18.358 19.000 -0.008 0.000 0.818 90 A HN 0.539 nan 8.150 nan 0.000 0.443 91 N N -0.233 118.467 118.700 0.001 0.000 2.149 91 N HA -0.132 4.609 4.740 0.001 0.000 0.188 91 N C 1.631 177.144 175.510 0.005 0.000 1.019 91 N CA 1.432 54.484 53.050 0.004 0.000 0.857 91 N CB -0.407 38.084 38.487 0.007 0.000 0.997 91 N HN 0.371 nan 8.380 nan 0.000 0.426 92 M N 0.517 120.121 119.600 0.008 0.000 2.144 92 M HA -0.113 4.368 4.480 0.001 0.000 0.260 92 M C 2.004 178.305 176.300 0.003 0.000 1.067 92 M CA 1.455 56.761 55.300 0.010 0.000 1.095 92 M CB -1.689 30.920 32.600 0.015 0.000 1.365 92 M HN 0.277 nan 8.290 nan 0.000 0.406 93 T N -1.758 112.794 114.554 -0.003 0.000 3.072 93 T HA -0.043 4.308 4.350 0.001 0.000 0.266 93 T C 1.539 176.234 174.700 -0.009 0.000 1.127 93 T CA 0.582 62.676 62.100 -0.010 0.000 1.107 93 T CB -0.183 68.677 68.868 -0.013 0.000 0.910 93 T HN 0.502 nan 8.240 nan 0.000 0.513 94 R N 0.421 120.918 120.500 -0.004 0.000 2.397 94 R HA 0.404 4.745 4.340 0.001 0.000 0.241 94 R C 1.645 177.945 176.300 -0.001 0.000 0.914 94 R CA 0.245 56.344 56.100 -0.003 0.000 1.071 94 R CB 0.094 30.393 30.300 -0.002 0.000 1.116 94 R HN 0.434 nan 8.270 nan 0.000 0.524 95 G N 2.082 110.882 108.800 0.001 0.000 2.176 95 G HA2 -0.306 3.655 3.960 0.001 0.000 0.252 95 G HA3 -0.306 3.655 3.960 0.001 0.000 0.252 95 G C 0.689 175.593 174.900 0.007 0.000 1.024 95 G CA 0.899 46.002 45.100 0.004 0.000 0.755 95 G HN 0.455 nan 8.290 nan 0.000 0.507 96 T N -2.412 112.146 114.554 0.007 0.000 3.023 96 T HA 0.384 4.734 4.350 0.001 0.000 0.253 96 T C 1.377 176.084 174.700 0.011 0.000 1.038 96 T CA 1.132 63.237 62.100 0.008 0.000 0.962 96 T CB 0.418 69.290 68.868 0.007 0.000 1.018 96 T HN 1.248 nan 8.240 nan 0.000 0.521 97 T N -1.020 113.542 114.554 0.013 0.000 2.788 97 T HA 0.545 4.896 4.350 0.001 0.000 0.280 97 T C 1.813 176.523 174.700 0.017 0.000 0.984 97 T CA -0.019 62.091 62.100 0.016 0.000 0.972 97 T CB 0.941 69.821 68.868 0.020 0.000 1.039 97 T HN 0.091 nan 8.240 nan 0.000 0.530 98 G N -0.075 108.736 108.800 0.018 0.000 2.440 98 G HA2 -0.170 3.791 3.960 0.001 0.000 0.218 98 G HA3 -0.170 3.791 3.960 0.001 0.000 0.218 98 G C 1.471 176.381 174.900 0.016 0.000 1.154 98 G CA 1.083 46.192 45.100 0.015 0.000 0.767 98 G HN 0.780 nan 8.290 nan 0.000 0.552 99 V N 0.269 120.196 119.914 0.023 0.000 2.343 99 V HA -0.207 3.913 4.120 0.001 0.000 0.247 99 V C 2.925 179.036 176.094 0.030 0.000 1.051 99 V CA 1.531 63.849 62.300 0.029 0.000 1.036 99 V CB -1.447 30.400 31.823 0.040 0.000 0.654 99 V HN 0.438 nan 8.190 nan 0.000 0.451 100 C N 0.054 119.370 119.300 0.027 0.000 2.393 100 C HA -0.140 4.321 4.460 0.001 0.000 0.276 100 C C 2.905 177.906 174.990 0.019 0.000 1.215 100 C CA 1.306 60.337 59.018 0.023 0.000 1.743 100 C CB -1.006 26.744 27.740 0.018 0.000 2.044 100 C HN 0.463 nan 8.230 nan 0.000 0.464 101 V N 0.709 120.633 119.914 0.016 0.000 2.295 101 V HA -0.215 3.906 4.120 0.001 0.000 0.246 101 V C 2.325 178.428 176.094 0.015 0.000 1.049 101 V CA 1.902 64.210 62.300 0.014 0.000 1.024 101 V CB -0.574 31.257 31.823 0.012 0.000 0.648 101 V HN 0.552 nan 8.190 nan 0.000 0.447 102 L N -0.303 120.930 121.223 0.016 0.000 2.056 102 L HA -0.112 4.228 4.340 0.001 0.000 0.207 102 L C 2.737 179.620 176.870 0.022 0.000 1.078 102 L CA 1.449 56.299 54.840 0.017 0.000 0.749 102 L CB -0.839 41.228 42.059 0.013 0.000 0.901 102 L HN 0.368 nan 8.230 nan 0.000 0.433 103 A N 0.327 123.163 122.820 0.027 0.000 1.877 103 A HA -0.199 4.121 4.320 0.001 0.000 0.216 103 A C 2.560 180.159 177.584 0.024 0.000 1.186 103 A CA 1.818 53.874 52.037 0.032 0.000 0.620 103 A CB -0.781 18.244 19.000 0.042 0.000 0.822 103 A HN 0.392 nan 8.150 nan 0.000 0.443 104 A N -1.230 121.602 122.820 0.020 0.000 1.917 104 A HA -0.261 4.060 4.320 0.001 0.000 0.219 104 A C 2.138 179.729 177.584 0.013 0.000 1.182 104 A CA 2.281 54.327 52.037 0.015 0.000 0.633 104 A CB -0.547 18.460 19.000 0.012 0.000 0.819 104 A HN 0.520 nan 8.150 nan 0.000 0.448 105 Q N -0.514 119.294 119.800 0.014 0.000 2.170 105 Q HA 0.036 4.376 4.340 0.001 0.000 0.203 105 Q C 1.850 177.858 176.000 0.013 0.000 0.976 105 Q CA 1.752 57.562 55.803 0.013 0.000 0.858 105 Q CB -0.505 28.241 28.738 0.014 0.000 0.907 105 Q HN 0.601 nan 8.270 nan 0.000 0.433 106 A N -1.350 121.479 122.820 0.016 0.000 2.251 106 A HA 0.416 4.736 4.320 0.001 0.000 0.209 106 A C 1.387 178.977 177.584 0.010 0.000 1.187 106 A CA 0.674 52.720 52.037 0.015 0.000 0.823 106 A CB -0.530 18.482 19.000 0.021 0.000 0.846 106 A HN 0.509 nan 8.150 nan 0.000 0.486 107 G N -1.612 107.194 108.800 0.010 0.000 2.160 107 G HA2 0.060 4.021 3.960 0.001 0.000 0.251 107 G HA3 0.060 4.021 3.960 0.001 0.000 0.251 107 G C 0.366 175.269 174.900 0.006 0.000 1.008 107 G CA 0.547 45.650 45.100 0.006 0.000 0.724 107 G HN 1.554 nan 8.290 nan 0.000 0.514 108 A N -1.006 121.823 122.820 0.015 0.000 2.282 108 A HA 0.997 5.317 4.320 0.001 0.000 0.319 108 A C 0.325 177.936 177.584 0.044 0.000 1.121 108 A CA 0.754 52.805 52.037 0.022 0.000 0.836 108 A CB 1.016 20.033 19.000 0.028 0.000 1.146 108 A HN 1.717 nan 8.150 nan 0.000 0.494 109 K N 0.509 120.953 120.400 0.073 0.000 2.182 109 K HA 0.641 4.961 4.320 0.001 0.000 0.262 109 K C -0.810 175.909 176.600 0.198 0.000 0.957 109 K CA -0.565 55.787 56.287 0.109 0.000 0.842 109 K CB 1.283 33.857 32.500 0.123 0.000 1.099 109 K HN 0.854 nan 8.250 nan 0.000 0.438 110 V N 4.091 124.085 119.914 0.133 0.000 2.432 110 V HA 0.306 4.426 4.120 0.001 0.000 0.275 110 V C -0.125 176.050 176.094 0.134 0.000 1.043 110 V CA -0.644 61.750 62.300 0.156 0.000 0.925 110 V CB 0.751 32.621 31.823 0.078 0.000 0.985 110 V HN 0.899 nan 8.190 nan 0.000 0.466 111 H N 3.373 122.501 119.070 0.096 0.000 2.587 111 H HA 0.410 4.967 4.556 0.001 0.000 0.325 111 H C -0.896 174.478 175.328 0.077 0.000 1.012 111 H CA -0.611 55.505 56.048 0.114 0.000 1.213 111 H CB 2.045 31.932 29.762 0.208 0.000 1.431 111 H HN 0.439 nan 8.280 nan 0.000 0.492 112 V N 5.990 125.967 119.914 0.104 0.000 2.406 112 V HA 0.222 4.343 4.120 0.001 0.000 0.272 112 V C 0.269 176.374 176.094 0.019 0.000 1.043 112 V CA -0.441 61.891 62.300 0.054 0.000 0.915 112 V CB 0.550 32.386 31.823 0.021 0.000 0.988 112 V HN 0.498 nan 8.190 nan 0.000 0.466 113 I N 3.771 124.341 120.570 -0.000 0.000 2.436 113 I HA 0.385 4.555 4.170 0.001 0.000 0.289 113 I C -0.326 175.761 176.117 -0.050 0.000 1.010 113 I CA -0.217 61.045 61.300 -0.064 0.000 1.098 113 I CB 1.893 39.820 38.000 -0.121 0.000 1.266 113 I HN 0.496 nan 8.210 nan 0.000 0.434 114 D N 5.743 126.103 120.400 -0.067 0.000 2.380 114 D HA 0.235 4.875 4.640 0.001 0.000 0.230 114 D C 0.641 176.889 176.300 -0.086 0.000 1.154 114 D CA -0.209 53.756 54.000 -0.058 0.000 0.859 114 D CB 1.486 42.251 40.800 -0.057 0.000 1.045 114 D HN 0.359 nan 8.370 nan 0.000 0.495 115 V N 1.523 121.397 119.914 -0.068 0.000 3.578 115 V HA 0.559 4.680 4.120 0.001 0.000 0.290 115 V C 0.971 176.961 176.094 -0.173 0.000 1.376 115 V CA 0.432 62.664 62.300 -0.113 0.000 1.083 115 V CB 0.421 32.212 31.823 -0.052 0.000 0.911 115 V HN 0.600 nan 8.190 nan 0.000 0.433 116 G N 0.660 109.428 108.800 -0.055 0.000 4.783 116 G HA2 0.231 4.191 3.960 0.001 0.000 0.225 116 G HA3 0.231 4.191 3.960 0.001 0.000 0.225 116 G C -0.382 174.560 174.900 0.070 0.000 1.572 116 G CA -0.547 44.575 45.100 0.036 0.000 1.037 116 G HN 0.324 nan 8.290 nan 0.000 0.487 117 I N 1.032 121.603 120.570 0.002 0.000 2.588 117 I HA 0.136 4.306 4.170 0.001 0.000 0.283 117 I C 0.103 176.212 176.117 -0.014 0.000 1.119 117 I CA -0.203 61.092 61.300 -0.008 0.000 1.419 117 I CB 1.165 39.154 38.000 -0.019 0.000 1.394 117 I HN 0.025 nan 8.210 nan 0.000 0.562 118 D N 6.576 126.962 120.400 -0.024 0.000 2.619 118 D HA 0.523 5.163 4.640 0.001 0.000 0.224 118 D C -0.435 175.838 176.300 -0.045 0.000 1.133 118 D CA 0.177 54.158 54.000 -0.031 0.000 1.017 118 D CB -0.002 40.775 40.800 -0.040 0.000 1.077 118 D HN 0.643 nan 8.370 nan 0.000 0.503 119 A N 1.944 124.742 122.820 -0.037 0.000 2.540 119 A HA 0.407 4.727 4.320 0.001 0.000 0.291 119 A C -0.510 177.054 177.584 -0.032 0.000 1.083 119 A CA -0.839 51.175 52.037 -0.038 0.000 0.650 119 A CB 0.680 19.655 19.000 -0.041 0.000 1.292 119 A HN 0.231 nan 8.150 nan 0.000 0.435 120 E N 1.058 121.240 120.200 -0.030 0.000 2.404 120 E HA 0.342 4.693 4.350 0.001 0.000 0.261 120 E C -2.087 174.496 176.600 -0.029 0.000 1.074 120 E CA -1.271 55.112 56.400 -0.028 0.000 0.917 120 E CB 0.198 29.884 29.700 -0.024 0.000 0.965 120 E HN 0.363 nan 8.360 nan 0.000 0.433 121 P HA -0.022 nan 4.420 nan 0.000 0.266 121 P C -0.666 176.618 177.300 -0.026 0.000 1.193 121 P CA 0.692 63.774 63.100 -0.031 0.000 0.770 121 P CB 0.344 32.025 31.700 -0.032 0.000 0.836 122 I N 4.111 124.665 120.570 -0.026 0.000 2.355 122 I HA 0.269 4.440 4.170 0.001 0.000 0.288 122 I C -2.059 174.045 176.117 -0.021 0.000 0.999 122 I CA -2.597 58.690 61.300 -0.022 0.000 1.163 122 I CB 1.382 39.370 38.000 -0.021 0.000 1.316 122 I HN 0.154 nan 8.210 nan 0.000 0.454 123 P HA 0.138 nan 4.420 nan 0.000 0.266 123 P C 0.914 178.204 177.300 -0.017 0.000 1.195 123 P CA 0.439 63.529 63.100 -0.017 0.000 0.768 123 P CB 0.785 32.476 31.700 -0.014 0.000 0.838 124 G N 0.626 109.416 108.800 -0.017 0.000 2.241 124 G HA2 -0.203 3.757 3.960 0.001 0.000 0.244 124 G HA3 -0.203 3.757 3.960 0.001 0.000 0.244 124 G C -0.044 174.844 174.900 -0.021 0.000 0.998 124 G CA -0.049 45.040 45.100 -0.018 0.000 0.621 124 G HN 0.572 nan 8.290 nan 0.000 0.519 125 V N 1.932 121.833 119.914 -0.021 0.000 2.509 125 V HA 0.587 4.708 4.120 0.001 0.000 0.284 125 V C 1.126 177.200 176.094 -0.034 0.000 1.047 125 V CA -0.145 62.140 62.300 -0.025 0.000 0.952 125 V CB 1.685 33.493 31.823 -0.025 0.000 0.988 125 V HN 0.957 nan 8.190 nan 0.000 0.469 126 V N 5.436 125.325 119.914 -0.042 0.000 2.529 126 V HA 0.243 4.364 4.120 0.001 0.000 0.292 126 V C 0.374 176.408 176.094 -0.099 0.000 1.028 126 V CA -0.122 62.133 62.300 -0.074 0.000 1.074 126 V CB 0.999 32.755 31.823 -0.113 0.000 0.958 126 V HN 0.930 nan 8.190 nan 0.000 0.481 127 N N 6.463 125.110 118.700 -0.088 0.000 2.437 127 N HA 0.407 5.147 4.740 0.001 0.000 0.243 127 N C -0.224 175.217 175.510 -0.114 0.000 1.041 127 N CA -0.127 52.869 53.050 -0.091 0.000 0.940 127 N CB 0.879 39.326 38.487 -0.066 0.000 1.133 127 N HN 0.880 nan 8.380 nan 0.000 0.506 128 M N 2.836 122.355 119.600 -0.135 0.000 2.747 128 M HA 0.133 4.613 4.480 0.001 0.000 0.402 128 M C -0.181 176.016 176.300 -0.172 0.000 1.238 128 M CA -0.455 54.756 55.300 -0.149 0.000 0.877 128 M CB 0.586 33.084 32.600 -0.170 0.000 1.424 128 M HN 0.315 nan 8.290 nan 0.000 0.511 129 R N -0.158 120.244 120.500 -0.163 0.000 2.473 129 R HA 0.142 4.482 4.340 0.001 0.000 0.315 129 R C 0.443 176.570 176.300 -0.288 0.000 0.972 129 R CA -0.206 55.770 56.100 -0.208 0.000 1.047 129 R CB 0.229 30.441 30.300 -0.147 0.000 0.932 129 R HN 0.021 nan 8.270 nan 0.000 0.411 130 V N 2.304 121.910 119.914 -0.513 0.000 2.446 130 V HA 0.076 4.197 4.120 0.001 0.000 0.244 130 V C 1.090 176.901 176.094 -0.471 0.000 1.039 130 V CA 1.904 63.827 62.300 -0.628 0.000 1.045 130 V CB -0.520 30.612 31.823 -1.151 0.000 0.681 130 V HN 1.007 nan 8.190 nan 0.000 0.459 131 A N -1.274 121.265 122.820 -0.468 0.000 2.564 131 A HA 0.571 4.891 4.320 0.001 0.000 0.291 131 A C -0.577 177.002 177.584 -0.009 0.000 1.102 131 A CA -0.716 51.246 52.037 -0.125 0.000 0.660 131 A CB 0.784 19.818 19.000 0.058 0.000 1.283 131 A HN 0.037 nan 8.150 nan 0.000 0.430 132 R N 0.868 121.390 120.500 0.037 0.000 3.268 132 R HA 0.426 4.766 4.340 0.001 0.000 0.217 132 R C 0.506 176.856 176.300 0.084 0.000 1.568 132 R CA 1.148 57.270 56.100 0.037 0.000 1.322 132 R CB -0.469 29.836 30.300 0.008 0.000 1.280 132 R HN 1.911 nan 8.270 nan 0.000 0.667 133 G N 0.820 109.714 108.800 0.156 0.000 2.705 133 G HA2 -0.239 3.721 3.960 0.001 0.000 0.686 133 G HA3 -0.239 3.721 3.960 0.001 0.000 0.686 133 G C 0.077 175.061 174.900 0.140 0.000 1.285 133 G CA -0.584 44.578 45.100 0.104 0.000 0.800 133 G HN 0.677 nan 8.290 nan 0.000 0.611 134 C N 0.899 120.049 119.300 -0.249 0.000 2.347 134 C HA 0.988 5.449 4.460 0.001 0.000 0.366 134 C C 1.562 176.442 174.990 -0.183 0.000 1.241 134 C CA 0.122 58.828 59.018 -0.519 0.000 2.360 134 C CB 0.850 27.926 27.740 -1.106 0.000 2.290 134 C HN 2.278 nan 8.230 nan 0.000 0.587 135 G N 0.985 109.700 108.800 -0.141 0.000 2.594 135 G HA2 0.261 4.222 3.960 0.001 0.000 0.243 135 G HA3 0.261 4.222 3.960 0.001 0.000 0.243 135 G C -0.060 174.817 174.900 -0.038 0.000 1.229 135 G CA -0.218 44.851 45.100 -0.051 0.000 0.843 135 G HN 1.001 nan 8.290 nan 0.000 0.578 136 N N 1.046 119.745 118.700 -0.002 0.000 2.399 136 N HA -0.008 4.732 4.740 0.001 0.000 0.259 136 N C 1.844 177.353 175.510 -0.002 0.000 1.160 136 N CA -0.620 52.438 53.050 0.014 0.000 0.946 136 N CB 0.406 38.910 38.487 0.028 0.000 1.156 136 N HN 0.478 nan 8.380 nan 0.000 0.489 137 I N 1.193 121.759 120.570 -0.007 0.000 2.700 137 I HA -0.124 4.047 4.170 0.001 0.000 0.261 137 I C 1.468 177.574 176.117 -0.018 0.000 1.219 137 I CA 0.992 62.281 61.300 -0.018 0.000 1.463 137 I CB -0.326 37.660 38.000 -0.023 0.000 1.092 137 I HN 0.370 nan 8.210 nan 0.000 0.452 138 A N 1.698 124.511 122.820 -0.012 0.000 2.067 138 A HA -0.017 4.303 4.320 0.001 0.000 0.219 138 A C 2.164 179.740 177.584 -0.013 0.000 1.158 138 A CA 1.867 53.895 52.037 -0.015 0.000 0.661 138 A CB -0.536 18.455 19.000 -0.014 0.000 0.801 138 A HN 0.612 nan 8.150 nan 0.000 0.452 139 V N -5.423 114.485 119.914 -0.009 0.000 3.398 139 V HA 0.659 4.780 4.120 0.001 0.000 0.298 139 V C 0.477 176.566 176.094 -0.008 0.000 1.496 139 V CA 0.474 62.769 62.300 -0.007 0.000 1.044 139 V CB -0.305 31.516 31.823 -0.002 0.000 0.880 139 V HN 1.017 nan 8.190 nan 0.000 0.443 140 G N 0.367 109.160 108.800 -0.012 0.000 2.320 140 G HA2 0.479 4.439 3.960 0.001 0.000 0.296 140 G HA3 0.479 4.439 3.960 0.001 0.000 0.296 140 G C -3.605 171.284 174.900 -0.019 0.000 1.306 140 G CA -0.362 44.730 45.100 -0.013 0.000 0.836 140 G HN 0.070 nan 8.290 nan 0.000 0.517 141 P HA 0.384 nan 4.420 nan 0.000 0.272 141 P C 0.825 178.102 177.300 -0.037 0.000 1.223 141 P CA 0.617 63.702 63.100 -0.026 0.000 0.784 141 P CB 1.439 33.130 31.700 -0.015 0.000 0.923 142 A N 3.263 126.047 122.820 -0.060 0.000 1.969 142 A HA 0.050 4.371 4.320 0.001 0.000 0.218 142 A C 1.235 178.743 177.584 -0.126 0.000 1.169 142 A CA 1.722 53.685 52.037 -0.123 0.000 0.635 142 A CB -0.745 18.156 19.000 -0.165 0.000 0.810 142 A HN 0.768 nan 8.150 nan 0.000 0.445 143 M N -3.502 116.075 119.600 -0.037 0.000 3.493 143 M HA 0.417 4.897 4.480 0.001 0.000 0.300 143 M C -0.675 175.655 176.300 0.050 0.000 1.288 143 M CA -0.269 55.060 55.300 0.048 0.000 0.867 143 M CB 1.141 33.834 32.600 0.154 0.000 1.735 143 M HN 0.192 nan 8.290 nan 0.000 0.518 144 S N 0.071 115.815 115.700 0.072 0.000 2.610 144 S HA 0.455 4.926 4.470 0.001 0.000 0.273 144 S C 0.693 175.322 174.600 0.048 0.000 1.274 144 S CA -0.505 57.724 58.200 0.048 0.000 1.023 144 S CB 2.054 65.279 63.200 0.041 0.000 0.962 144 S HN 0.893 nan 8.310 nan 0.000 0.523 145 R N 0.011 120.530 120.500 0.032 0.000 2.096 145 R HA -0.100 4.241 4.340 0.001 0.000 0.240 145 R C 1.674 177.993 176.300 0.031 0.000 1.139 145 R CA 1.483 57.600 56.100 0.030 0.000 0.952 145 R CB -0.697 29.615 30.300 0.021 0.000 0.854 145 R HN 0.686 nan 8.270 nan 0.000 0.436 146 L N 1.211 122.449 121.223 0.026 0.000 2.013 146 L HA -0.232 4.109 4.340 0.001 0.000 0.212 146 L C 2.428 179.312 176.870 0.023 0.000 1.073 146 L CA 1.767 56.619 54.840 0.019 0.000 0.753 146 L CB -1.154 40.912 42.059 0.013 0.000 0.890 146 L HN 0.263 nan 8.230 nan 0.000 0.432 147 Q N -1.454 118.368 119.800 0.036 0.000 2.135 147 Q HA -0.212 4.129 4.340 0.001 0.000 0.204 147 Q C 2.250 178.285 176.000 0.059 0.000 0.981 147 Q CA 1.784 57.614 55.803 0.045 0.000 0.856 147 Q CB -0.167 28.627 28.738 0.095 0.000 0.902 147 Q HN 0.593 nan 8.270 nan 0.000 0.425 148 A N 0.990 123.854 122.820 0.073 0.000 1.855 148 A HA -0.218 4.103 4.320 0.001 0.000 0.215 148 A C 1.798 179.408 177.584 0.043 0.000 1.191 148 A CA 1.479 53.561 52.037 0.074 0.000 0.613 148 A CB -0.468 18.574 19.000 0.070 0.000 0.829 148 A HN 0.346 nan 8.150 nan 0.000 0.442 149 E N -0.019 120.199 120.200 0.030 0.000 2.085 149 E HA -0.171 4.179 4.350 0.001 0.000 0.194 149 E C 2.286 178.890 176.600 0.007 0.000 0.994 149 E CA 1.070 57.480 56.400 0.018 0.000 0.801 149 E CB -0.342 29.367 29.700 0.014 0.000 0.743 149 E HN 0.615 nan 8.360 nan 0.000 0.453 150 A N 1.271 124.092 122.820 0.003 0.000 1.858 150 A HA -0.190 4.130 4.320 0.001 0.000 0.216 150 A C 2.202 179.775 177.584 -0.018 0.000 1.190 150 A CA 1.244 53.274 52.037 -0.011 0.000 0.617 150 A CB -0.671 18.317 19.000 -0.020 0.000 0.827 150 A HN 0.222 nan 8.150 nan 0.000 0.443 151 L N -0.192 121.021 121.223 -0.017 0.000 2.042 151 L HA -0.132 4.209 4.340 0.001 0.000 0.210 151 L C 2.358 179.221 176.870 -0.011 0.000 1.076 151 L CA 1.538 56.363 54.840 -0.025 0.000 0.749 151 L CB -0.472 41.578 42.059 -0.015 0.000 0.893 151 L HN 0.435 nan 8.230 nan 0.000 0.432 152 L N -1.694 119.530 121.223 0.002 0.000 2.013 152 L HA -0.291 4.049 4.340 0.001 0.000 0.212 152 L C 2.466 179.329 176.870 -0.011 0.000 1.073 152 L CA 1.052 55.891 54.840 -0.001 0.000 0.753 152 L CB -0.668 41.394 42.059 0.005 0.000 0.890 152 L HN 0.304 nan 8.230 nan 0.000 0.432 153 L N -0.173 121.043 121.223 -0.011 0.000 1.989 153 L HA -0.244 4.096 4.340 0.001 0.000 0.211 153 L C 2.548 179.413 176.870 -0.009 0.000 1.071 153 L CA 1.751 56.583 54.840 -0.012 0.000 0.749 153 L CB -1.074 40.979 42.059 -0.011 0.000 0.890 153 L HN 0.308 nan 8.230 nan 0.000 0.431 154 E N -0.876 119.317 120.200 -0.011 0.000 2.051 154 E HA -0.187 4.164 4.350 0.001 0.000 0.192 154 E C 2.165 178.772 176.600 0.012 0.000 0.991 154 E CA 1.546 57.942 56.400 -0.006 0.000 0.799 154 E CB 0.115 29.797 29.700 -0.030 0.000 0.748 154 E HN 0.282 nan 8.360 nan 0.000 0.449 155 V N 0.312 120.223 119.914 -0.006 0.000 2.358 155 V HA -0.229 3.891 4.120 0.001 0.000 0.246 155 V C 2.401 178.512 176.094 0.028 0.000 1.047 155 V CA 1.612 63.917 62.300 0.010 0.000 1.035 155 V CB -0.465 31.349 31.823 -0.016 0.000 0.658 155 V HN 0.215 nan 8.190 nan 0.000 0.452 156 S N -0.367 115.324 115.700 -0.015 0.000 2.369 156 S HA -0.323 4.147 4.470 0.001 0.000 0.225 156 S C 2.473 177.044 174.600 -0.049 0.000 1.043 156 S CA 2.569 60.738 58.200 -0.052 0.000 1.074 156 S CB -0.443 62.728 63.200 -0.049 0.000 0.962 156 S HN 0.702 nan 8.310 nan 0.000 0.433 157 R N 0.285 120.779 120.500 -0.010 0.000 2.080 157 R HA -0.143 4.197 4.340 0.001 0.000 0.236 157 R C 2.024 178.332 176.300 0.014 0.000 1.137 157 R CA 2.361 58.460 56.100 -0.003 0.000 0.943 157 R CB -2.023 28.286 30.300 0.015 0.000 0.846 157 R HN 0.680 nan 8.270 nan 0.000 0.431 158 Y N 2.094 122.358 120.300 -0.060 0.000 2.151 158 Y HA -0.263 4.287 4.550 0.001 0.000 0.284 158 Y C 2.616 178.472 175.900 -0.074 0.000 1.166 158 Y CA 2.651 60.722 58.100 -0.048 0.000 1.163 158 Y CB -0.484 37.954 38.460 -0.037 0.000 0.974 158 Y HN 0.355 nan 8.280 nan 0.000 0.511 159 T N -0.954 113.564 114.554 -0.059 0.000 2.674 159 T HA -0.287 4.064 4.350 0.001 0.000 0.265 159 T C 2.046 176.571 174.700 -0.293 0.000 1.039 159 T CA 1.617 63.559 62.100 -0.264 0.000 1.150 159 T CB -1.178 67.480 68.868 -0.350 0.000 0.864 159 T HN 0.594 nan 8.240 nan 0.000 0.427 160 C N 2.002 121.179 119.300 -0.205 0.000 2.435 160 C HA -0.024 4.437 4.460 0.001 0.000 0.279 160 C C 2.964 177.909 174.990 -0.075 0.000 1.321 160 C CA 1.177 60.119 59.018 -0.126 0.000 1.752 160 C CB -1.500 26.173 27.740 -0.111 0.000 1.959 160 C HN 0.768 nan 8.230 nan 0.000 0.500 161 D N -0.118 120.213 120.400 -0.114 0.000 2.144 161 D HA -0.082 4.559 4.640 0.001 0.000 0.199 161 D C 1.942 178.168 176.300 -0.124 0.000 0.984 161 D CA 1.397 55.328 54.000 -0.114 0.000 0.834 161 D CB -0.423 40.297 40.800 -0.135 0.000 0.955 161 D HN 0.503 nan 8.370 nan 0.000 0.465 162 L N -0.010 121.114 121.223 -0.165 0.000 2.083 162 L HA -0.044 4.296 4.340 0.001 0.000 0.209 162 L C 3.386 180.260 176.870 0.006 0.000 1.083 162 L CA 1.477 56.255 54.840 -0.104 0.000 0.752 162 L CB -0.992 41.038 42.059 -0.049 0.000 0.899 162 L HN 0.405 nan 8.230 nan 0.000 0.433 163 A N -0.257 122.621 122.820 0.097 0.000 1.958 163 A HA -0.286 4.034 4.320 0.001 0.000 0.221 163 A C 2.216 179.807 177.584 0.010 0.000 1.178 163 A CA 1.779 53.871 52.037 0.092 0.000 0.642 163 A CB -0.505 18.557 19.000 0.104 0.000 0.816 163 A HN 0.507 nan 8.150 nan 0.000 0.453 164 Q N -1.521 118.273 119.800 -0.009 0.000 2.119 164 Q HA -0.168 4.172 4.340 0.001 0.000 0.201 164 Q C 2.379 178.366 176.000 -0.022 0.000 0.972 164 Q CA 1.617 57.409 55.803 -0.018 0.000 0.847 164 Q CB -0.267 28.457 28.738 -0.023 0.000 0.903 164 Q HN 0.737 nan 8.270 nan 0.000 0.433 165 R N 0.485 120.968 120.500 -0.029 0.000 2.346 165 R HA 0.102 4.443 4.340 0.001 0.000 0.199 165 R C 1.348 177.628 176.300 -0.032 0.000 1.015 165 R CA 1.045 57.129 56.100 -0.027 0.000 1.058 165 R CB -0.969 29.317 30.300 -0.024 0.000 0.921 165 R HN 0.513 nan 8.270 nan 0.000 0.475 166 G N -1.587 107.189 108.800 -0.039 0.000 2.144 166 G HA2 -0.167 3.793 3.960 0.001 0.000 0.218 166 G HA3 -0.167 3.793 3.960 0.001 0.000 0.218 166 G C 0.155 175.001 174.900 -0.090 0.000 0.988 166 G CA 0.027 45.096 45.100 -0.052 0.000 0.659 166 G HN 0.646 nan 8.290 nan 0.000 0.522 167 V N 1.545 121.385 119.914 -0.123 0.000 2.530 167 V HA 0.555 4.675 4.120 0.001 0.000 0.282 167 V C 1.554 177.465 176.094 -0.305 0.000 1.048 167 V CA 1.137 63.279 62.300 -0.263 0.000 0.997 167 V CB 1.370 32.959 31.823 -0.388 0.000 0.987 167 V HN 0.765 nan 8.190 nan 0.000 0.477 168 T N 1.595 115.950 114.554 -0.331 0.000 2.975 168 T HA 0.323 4.673 4.350 0.001 0.000 0.261 168 T C -0.195 174.343 174.700 -0.270 0.000 0.984 168 T CA -0.042 61.922 62.100 -0.225 0.000 0.911 168 T CB 0.279 69.081 68.868 -0.109 0.000 1.127 168 T HN 0.288 nan 8.240 nan 0.000 0.514 169 L N 1.369 122.320 121.223 -0.454 0.000 2.439 169 L HA 0.747 5.088 4.340 0.001 0.000 0.270 169 L C -1.983 174.594 176.870 -0.489 0.000 0.972 169 L CA -1.395 53.258 54.840 -0.311 0.000 0.836 169 L CB 1.348 43.325 42.059 -0.136 0.000 1.255 169 L HN 0.117 nan 8.230 nan 0.000 0.404 170 F N 2.606 122.567 119.950 0.019 0.000 2.507 170 F HA 0.852 5.379 4.527 0.001 0.000 0.327 170 F C 0.965 176.789 175.800 0.041 0.000 1.068 170 F CA -0.455 57.555 58.000 0.016 0.000 0.965 170 F CB 2.281 41.282 39.000 0.002 0.000 1.192 170 F HN 0.583 nan 8.300 nan 0.000 0.476 171 G N 0.804 109.743 108.800 0.233 0.000 2.566 171 G HA2 0.564 4.525 3.960 0.001 0.000 0.311 171 G HA3 0.564 4.525 3.960 0.001 0.000 0.311 171 G C -2.091 172.908 174.900 0.165 0.000 1.322 171 G CA -0.811 44.390 45.100 0.168 0.000 0.969 171 G HN 0.618 nan 8.290 nan 0.000 0.490 172 V N 1.266 121.260 119.914 0.133 0.000 2.581 172 V HA 0.994 5.114 4.120 0.001 0.000 0.303 172 V C 0.369 176.515 176.094 0.087 0.000 1.041 172 V CA 0.429 62.792 62.300 0.105 0.000 0.907 172 V CB 1.729 33.600 31.823 0.080 0.000 0.994 172 V HN 1.281 nan 8.190 nan 0.000 0.442 173 G N 4.437 113.283 108.800 0.078 0.000 2.682 173 G HA2 0.769 4.729 3.960 0.001 0.000 0.290 173 G HA3 0.769 4.729 3.960 0.001 0.000 0.290 173 G C -1.643 173.293 174.900 0.060 0.000 1.425 173 G CA -0.346 44.794 45.100 0.067 0.000 0.807 173 G HN 0.981 nan 8.290 nan 0.000 0.482 174 E N -1.537 118.697 120.200 0.056 0.000 2.446 174 E HA 0.801 5.152 4.350 0.001 0.000 0.276 174 E C -1.707 174.933 176.600 0.066 0.000 0.969 174 E CA -1.127 55.310 56.400 0.062 0.000 0.800 174 E CB 2.255 31.994 29.700 0.065 0.000 1.341 174 E HN 0.890 nan 8.360 nan 0.000 0.460 175 L N 0.006 121.276 121.223 0.078 0.000 2.661 175 L HA 0.781 5.122 4.340 0.001 0.000 0.263 175 L C -1.277 175.657 176.870 0.107 0.000 0.956 175 L CA 0.547 55.434 54.840 0.078 0.000 0.918 175 L CB 1.854 43.947 42.059 0.057 0.000 1.280 175 L HN 0.934 nan 8.230 nan 0.000 0.416 176 G N 5.444 114.324 108.800 0.134 0.000 2.193 176 G HA2 0.404 4.365 3.960 0.001 0.000 0.305 176 G HA3 0.404 4.365 3.960 0.001 0.000 0.305 176 G C -1.035 173.978 174.900 0.189 0.000 1.427 176 G CA -0.864 44.360 45.100 0.207 0.000 1.137 176 G HN 0.251 nan 8.290 nan 0.000 0.576 177 M N 1.677 121.379 119.600 0.170 0.000 2.251 177 M HA 0.357 4.838 4.480 0.001 0.000 0.343 177 M C 1.380 177.830 176.300 0.251 0.000 1.245 177 M CA 1.133 56.551 55.300 0.197 0.000 1.061 177 M CB 0.153 32.864 32.600 0.185 0.000 1.723 177 M HN 1.951 nan 8.290 nan 0.000 0.449 178 A N 3.068 125.993 122.820 0.175 0.000 3.080 178 A HA -0.236 4.085 4.320 0.001 0.000 0.254 178 A C 1.092 178.576 177.584 -0.167 0.000 1.277 178 A CA 1.139 53.214 52.037 0.063 0.000 1.065 178 A CB -2.482 16.638 19.000 0.200 0.000 1.160 178 A HN 0.935 nan 8.150 nan 0.000 0.886 179 N N 0.619 119.181 118.700 -0.230 0.000 2.459 179 N HA -0.085 4.655 4.740 0.001 0.000 0.181 179 N C 1.250 176.669 175.510 -0.151 0.000 1.046 179 N CA 2.211 55.034 53.050 -0.379 0.000 0.904 179 N CB -1.501 36.798 38.487 -0.313 0.000 0.964 179 N HN 1.102 nan 8.380 nan 0.000 0.444 180 T N -4.814 109.718 114.554 -0.037 0.000 3.113 180 T HA 0.006 4.357 4.350 0.001 0.000 0.263 180 T C 1.519 176.261 174.700 0.070 0.000 1.143 180 T CA 1.129 63.276 62.100 0.077 0.000 1.090 180 T CB -0.695 68.236 68.868 0.105 0.000 0.922 180 T HN 0.115 nan 8.240 nan 0.000 0.521 181 T N 2.708 117.247 114.554 -0.024 0.000 2.735 181 T HA 0.065 4.415 4.350 0.001 0.000 0.256 181 T C -0.580 174.105 174.700 -0.024 0.000 1.042 181 T CA 1.015 63.102 62.100 -0.022 0.000 1.147 181 T CB -0.993 67.842 68.868 -0.054 0.000 0.865 181 T HN 0.377 nan 8.240 nan 0.000 0.421 182 P HA 0.009 nan 4.420 nan 0.000 0.218 182 P C 1.340 178.616 177.300 -0.039 0.000 1.148 182 P CA 1.150 64.220 63.100 -0.051 0.000 0.822 182 P CB -0.235 31.434 31.700 -0.052 0.000 0.784 183 A N 0.640 123.434 122.820 -0.043 0.000 1.883 183 A HA -0.126 4.194 4.320 0.001 0.000 0.217 183 A C 2.463 180.033 177.584 -0.023 0.000 1.186 183 A CA 2.405 54.383 52.037 -0.098 0.000 0.624 183 A CB -1.592 17.315 19.000 -0.154 0.000 0.822 183 A HN 0.226 nan 8.150 nan 0.000 0.444 184 A N -0.247 122.671 122.820 0.163 0.000 1.933 184 A HA 0.161 4.482 4.320 0.001 0.000 0.218 184 A C 2.507 180.143 177.584 0.086 0.000 1.175 184 A CA 2.108 54.283 52.037 0.230 0.000 0.628 184 A CB -1.016 18.093 19.000 0.182 0.000 0.814 184 A HN 1.079 nan 8.150 nan 0.000 0.444 185 A N -0.133 122.699 122.820 0.021 0.000 1.883 185 A HA -0.170 4.150 4.320 0.001 0.000 0.217 185 A C 2.283 179.827 177.584 -0.066 0.000 1.186 185 A CA 1.949 53.970 52.037 -0.027 0.000 0.624 185 A CB -0.595 18.378 19.000 -0.045 0.000 0.822 185 A HN 0.539 nan 8.150 nan 0.000 0.444 186 M N -0.667 118.893 119.600 -0.067 0.000 2.086 186 M HA -0.132 4.349 4.480 0.001 0.000 0.261 186 M C 2.190 178.487 176.300 -0.005 0.000 1.067 186 M CA 1.488 56.728 55.300 -0.099 0.000 1.116 186 M CB -0.923 31.692 32.600 0.024 0.000 1.348 186 M HN 0.242 nan 8.290 nan 0.000 0.407 187 V N 0.265 120.205 119.914 0.043 0.000 2.255 187 V HA -0.286 3.834 4.120 0.001 0.000 0.247 187 V C 2.682 178.800 176.094 0.040 0.000 1.051 187 V CA 2.315 64.665 62.300 0.083 0.000 1.018 187 V CB -0.916 30.980 31.823 0.121 0.000 0.641 187 V HN 0.566 nan 8.190 nan 0.000 0.445 188 S N -0.413 115.298 115.700 0.019 0.000 2.359 188 S HA -0.220 4.251 4.470 0.001 0.000 0.223 188 S C 1.980 176.546 174.600 -0.056 0.000 1.039 188 S CA 2.290 60.481 58.200 -0.016 0.000 1.042 188 S CB -0.353 62.839 63.200 -0.013 0.000 0.915 188 S HN 0.313 nan 8.310 nan 0.000 0.439 189 V N 0.787 120.632 119.914 -0.114 0.000 2.261 189 V HA -0.099 4.022 4.120 0.001 0.000 0.246 189 V C 2.227 178.231 176.094 -0.152 0.000 1.047 189 V CA 2.079 64.264 62.300 -0.192 0.000 1.015 189 V CB -0.936 30.681 31.823 -0.343 0.000 0.642 189 V HN 0.509 nan 8.190 nan 0.000 0.446 190 F N 0.177 120.093 119.950 -0.057 0.000 2.234 190 F HA -0.093 4.435 4.527 0.001 0.000 0.299 190 F C 2.512 178.257 175.800 -0.092 0.000 1.087 190 F CA 1.682 59.649 58.000 -0.056 0.000 1.340 190 F CB -0.912 38.057 39.000 -0.052 0.000 1.031 190 F HN 0.075 nan 8.300 nan 0.000 0.500 191 T N -1.729 112.833 114.554 0.013 0.000 3.051 191 T HA 0.215 4.566 4.350 0.001 0.000 0.255 191 T C 1.634 176.245 174.700 -0.149 0.000 1.085 191 T CA 0.910 62.850 62.100 -0.266 0.000 1.109 191 T CB -0.315 68.317 68.868 -0.393 0.000 0.921 191 T HN 0.397 nan 8.240 nan 0.000 0.488 192 G N 1.607 110.372 108.800 -0.058 0.000 2.147 192 G HA2 -0.231 3.729 3.960 0.001 0.000 0.244 192 G HA3 -0.231 3.729 3.960 0.001 0.000 0.244 192 G C 0.219 175.107 174.900 -0.020 0.000 1.005 192 G CA 0.303 45.389 45.100 -0.022 0.000 0.713 192 G HN 0.520 nan 8.290 nan 0.000 0.515 193 S N -0.481 115.196 115.700 -0.037 0.000 2.616 193 S HA 0.504 4.974 4.470 0.001 0.000 0.277 193 S C 0.075 174.671 174.600 -0.007 0.000 1.234 193 S CA -0.329 57.862 58.200 -0.014 0.000 1.028 193 S CB 1.584 64.775 63.200 -0.015 0.000 0.988 193 S HN 0.468 nan 8.310 nan 0.000 0.522 194 D N 0.958 121.358 120.400 0.001 0.000 2.341 194 D HA 0.435 5.076 4.640 0.001 0.000 0.245 194 D C 1.069 177.370 176.300 0.001 0.000 1.106 194 D CA 0.067 54.066 54.000 -0.002 0.000 0.905 194 D CB 0.884 41.684 40.800 -0.001 0.000 1.202 194 D HN 0.461 nan 8.370 nan 0.000 0.426 195 A N 3.456 126.275 122.820 -0.002 0.000 1.958 195 A HA -0.254 4.066 4.320 0.001 0.000 0.221 195 A C 2.217 179.801 177.584 -0.001 0.000 1.178 195 A CA 2.724 54.761 52.037 0.001 0.000 0.642 195 A CB -1.319 17.677 19.000 -0.006 0.000 0.816 195 A HN 0.681 nan 8.150 nan 0.000 0.453 196 K N -1.322 119.075 120.400 -0.005 0.000 2.103 196 K HA -0.091 4.229 4.320 0.001 0.000 0.207 196 K C 2.101 178.696 176.600 -0.010 0.000 1.048 196 K CA 2.436 58.717 56.287 -0.010 0.000 0.930 196 K CB -1.719 30.775 32.500 -0.009 0.000 0.716 196 K HN 0.897 nan 8.250 nan 0.000 0.444 197 E N 0.004 120.203 120.200 -0.001 0.000 2.150 197 E HA 0.035 4.386 4.350 0.001 0.000 0.193 197 E C 2.069 178.669 176.600 -0.000 0.000 0.985 197 E CA 1.519 57.921 56.400 0.003 0.000 0.814 197 E CB -0.402 29.307 29.700 0.014 0.000 0.752 197 E HN 0.393 nan 8.360 nan 0.000 0.466 198 V N 0.072 119.992 119.914 0.010 0.000 3.661 198 V HA 0.128 4.249 4.120 0.001 0.000 0.271 198 V C 0.682 176.756 176.094 -0.032 0.000 1.315 198 V CA 0.083 62.398 62.300 0.024 0.000 1.072 198 V CB 1.305 33.200 31.823 0.120 0.000 0.830 198 V HN 0.361 nan 8.190 nan 0.000 0.443 199 V N 1.851 121.747 119.914 -0.029 0.000 2.470 199 V HA 0.571 4.692 4.120 0.001 0.000 0.276 199 V C 0.905 176.941 176.094 -0.096 0.000 1.040 199 V CA 0.440 62.713 62.300 -0.045 0.000 1.008 199 V CB 0.547 32.357 31.823 -0.022 0.000 0.990 199 V HN 0.373 nan 8.190 nan 0.000 0.477 200 G N 2.623 111.341 108.800 -0.137 0.000 2.705 200 G HA2 0.581 4.542 3.960 0.001 0.000 0.299 200 G HA3 0.581 4.542 3.960 0.001 0.000 0.299 200 G C 0.697 175.547 174.900 -0.083 0.000 1.315 200 G CA -0.022 44.992 45.100 -0.143 0.000 1.045 200 G HN 0.800 nan 8.290 nan 0.000 0.517 201 I N -0.541 119.987 120.570 -0.069 0.000 3.428 201 I HA 0.446 4.617 4.170 0.001 0.000 0.286 201 I C 2.035 178.134 176.117 -0.030 0.000 1.287 201 I CA 1.183 62.457 61.300 -0.043 0.000 1.396 201 I CB -1.543 36.437 38.000 -0.033 0.000 1.062 201 I HN 1.764 nan 8.210 nan 0.000 0.471 202 G N 0.546 109.327 108.800 -0.031 0.000 2.614 202 G HA2 0.037 3.997 3.960 0.001 0.000 0.303 202 G HA3 0.037 3.997 3.960 0.001 0.000 0.303 202 G C 0.876 175.781 174.900 0.009 0.000 1.270 202 G CA 0.717 45.815 45.100 -0.004 0.000 0.988 202 G HN 2.270 nan 8.290 nan 0.000 0.551 203 A N 0.579 123.412 122.820 0.021 0.000 2.990 203 A HA 0.518 4.839 4.320 0.001 0.000 0.282 203 A C 0.993 178.590 177.584 0.021 0.000 1.688 203 A CA 0.900 52.955 52.037 0.029 0.000 1.391 203 A CB -0.971 18.056 19.000 0.046 0.000 1.112 203 A HN 1.571 nan 8.150 nan 0.000 0.588 204 N N -0.487 118.219 118.700 0.011 0.000 2.727 204 N HA -0.158 4.582 4.740 0.001 0.000 0.251 204 N C -0.521 174.988 175.510 -0.002 0.000 1.040 204 N CA 0.776 53.830 53.050 0.006 0.000 0.712 204 N CB -1.229 37.266 38.487 0.012 0.000 0.912 204 N HN 0.654 nan 8.380 nan 0.000 0.545 205 L N 1.257 122.473 121.223 -0.012 0.000 2.319 205 L HA 0.399 4.739 4.340 0.001 0.000 0.280 205 L C -1.675 175.180 176.870 -0.024 0.000 1.099 205 L CA -1.123 53.703 54.840 -0.023 0.000 0.828 205 L CB 0.387 42.425 42.059 -0.036 0.000 1.150 205 L HN 0.002 nan 8.230 nan 0.000 0.442 206 P HA 0.130 nan 4.420 nan 0.000 0.265 206 P C -2.193 175.091 177.300 -0.026 0.000 1.193 206 P CA -0.737 62.350 63.100 -0.022 0.000 0.765 206 P CB -0.252 31.436 31.700 -0.021 0.000 0.823 207 P HA -0.242 nan 4.420 nan 0.000 0.217 207 P C 1.716 179.001 177.300 -0.024 0.000 1.148 207 P CA 2.213 65.300 63.100 -0.022 0.000 0.828 207 P CB -0.391 31.299 31.700 -0.018 0.000 0.783 208 S N -1.004 114.682 115.700 -0.024 0.000 2.402 208 S HA -0.047 4.424 4.470 0.001 0.000 0.229 208 S C 2.236 176.817 174.600 -0.031 0.000 1.021 208 S CA 1.530 59.715 58.200 -0.025 0.000 0.974 208 S CB -0.996 62.191 63.200 -0.023 0.000 0.800 208 S HN 0.512 nan 8.310 nan 0.000 0.484 209 R N 1.291 121.768 120.500 -0.037 0.000 2.313 209 R HA 0.396 4.737 4.340 0.001 0.000 0.199 209 R C 1.826 178.097 176.300 -0.049 0.000 0.958 209 R CA 0.759 56.831 56.100 -0.048 0.000 1.047 209 R CB -1.283 28.982 30.300 -0.059 0.000 0.955 209 R HN 0.533 nan 8.270 nan 0.000 0.481 210 I N 1.506 122.052 120.570 -0.040 0.000 2.099 210 I HA -0.247 3.924 4.170 0.001 0.000 0.239 210 I C 1.483 177.577 176.117 -0.038 0.000 1.066 210 I CA 1.681 62.957 61.300 -0.039 0.000 1.324 210 I CB -1.048 36.932 38.000 -0.034 0.000 1.037 210 I HN 0.238 nan 8.210 nan 0.000 0.401 211 D N 0.967 121.347 120.400 -0.033 0.000 2.191 211 D HA -0.271 4.370 4.640 0.001 0.000 0.190 211 D C 1.923 178.202 176.300 -0.034 0.000 1.007 211 D CA 1.945 55.927 54.000 -0.030 0.000 0.865 211 D CB -0.554 40.230 40.800 -0.027 0.000 0.929 211 D HN 0.386 nan 8.370 nan 0.000 0.447 212 N N 0.487 119.163 118.700 -0.041 0.000 2.120 212 N HA -0.173 4.568 4.740 0.001 0.000 0.188 212 N C 1.555 177.035 175.510 -0.050 0.000 1.024 212 N CA 1.458 54.480 53.050 -0.047 0.000 0.852 212 N CB -0.008 38.444 38.487 -0.057 0.000 1.003 212 N HN 0.057 nan 8.380 nan 0.000 0.424 213 K N -0.258 120.110 120.400 -0.053 0.000 2.074 213 K HA -0.113 4.207 4.320 0.001 0.000 0.209 213 K C 1.661 178.239 176.600 -0.038 0.000 1.048 213 K CA 1.404 57.660 56.287 -0.051 0.000 0.926 213 K CB -0.125 32.344 32.500 -0.051 0.000 0.713 213 K HN 0.059 nan 8.250 nan 0.000 0.444 214 V N 1.272 121.166 119.914 -0.032 0.000 2.343 214 V HA -0.252 3.869 4.120 0.001 0.000 0.247 214 V C 2.469 178.548 176.094 -0.025 0.000 1.051 214 V CA 2.477 64.762 62.300 -0.025 0.000 1.036 214 V CB -1.096 30.713 31.823 -0.022 0.000 0.654 214 V HN 0.668 nan 8.190 nan 0.000 0.451 215 D N -0.229 120.155 120.400 -0.028 0.000 2.104 215 D HA -0.184 4.457 4.640 0.001 0.000 0.194 215 D C 2.147 178.430 176.300 -0.028 0.000 0.994 215 D CA 1.892 55.876 54.000 -0.026 0.000 0.830 215 D CB -0.564 40.219 40.800 -0.027 0.000 0.959 215 D HN 0.272 nan 8.370 nan 0.000 0.452 216 V N 0.611 120.505 119.914 -0.033 0.000 2.282 216 V HA -0.235 3.886 4.120 0.001 0.000 0.249 216 V C 2.959 179.035 176.094 -0.029 0.000 1.057 216 V CA 1.761 64.040 62.300 -0.034 0.000 1.032 216 V CB -0.510 31.287 31.823 -0.043 0.000 0.645 216 V HN 0.527 nan 8.190 nan 0.000 0.447 217 V N -0.047 119.850 119.914 -0.027 0.000 2.261 217 V HA -0.282 3.838 4.120 0.001 0.000 0.246 217 V C 2.614 178.693 176.094 -0.026 0.000 1.047 217 V CA 2.260 64.546 62.300 -0.024 0.000 1.015 217 V CB -0.840 30.975 31.823 -0.015 0.000 0.642 217 V HN 0.467 nan 8.190 nan 0.000 0.446 218 R N -0.363 120.123 120.500 -0.024 0.000 2.103 218 R HA -0.196 4.145 4.340 0.001 0.000 0.242 218 R C 2.534 178.818 176.300 -0.026 0.000 1.142 218 R CA 1.735 57.821 56.100 -0.024 0.000 0.960 218 R CB -0.410 29.878 30.300 -0.021 0.000 0.858 218 R HN 0.464 nan 8.270 nan 0.000 0.439 219 R N 0.317 120.802 120.500 -0.025 0.000 2.070 219 R HA -0.103 4.237 4.340 0.001 0.000 0.233 219 R C 2.423 178.707 176.300 -0.027 0.000 1.137 219 R CA 1.500 57.586 56.100 -0.024 0.000 0.945 219 R CB -0.455 29.831 30.300 -0.023 0.000 0.845 219 R HN 0.231 nan 8.270 nan 0.000 0.430 220 A N 1.153 123.956 122.820 -0.029 0.000 1.927 220 A HA -0.220 4.100 4.320 0.001 0.000 0.220 220 A C 2.130 179.690 177.584 -0.040 0.000 1.185 220 A CA 1.616 53.633 52.037 -0.033 0.000 0.639 220 A CB -0.676 18.303 19.000 -0.035 0.000 0.820 220 A HN 0.249 nan 8.150 nan 0.000 0.451 221 I N -0.609 119.935 120.570 -0.043 0.000 2.113 221 I HA -0.271 3.899 4.170 0.001 0.000 0.238 221 I C 3.050 179.142 176.117 -0.042 0.000 1.070 221 I CA 1.172 62.442 61.300 -0.050 0.000 1.332 221 I CB -0.630 37.340 38.000 -0.050 0.000 1.044 221 I HN 0.372 nan 8.210 nan 0.000 0.402 222 A N 1.123 123.924 122.820 -0.033 0.000 1.883 222 A HA -0.198 4.123 4.320 0.001 0.000 0.217 222 A C 2.321 179.890 177.584 -0.025 0.000 1.186 222 A CA 1.667 53.688 52.037 -0.027 0.000 0.624 222 A CB -0.917 18.070 19.000 -0.022 0.000 0.822 222 A HN 0.395 nan 8.150 nan 0.000 0.444 223 I N -0.080 120.476 120.570 -0.025 0.000 2.226 223 I HA -0.242 3.928 4.170 0.001 0.000 0.245 223 I C 2.018 178.121 176.117 -0.024 0.000 1.100 223 I CA 1.303 62.590 61.300 -0.022 0.000 1.374 223 I CB -0.326 37.663 38.000 -0.019 0.000 1.057 223 I HN 0.397 nan 8.210 nan 0.000 0.413 224 N N 0.043 118.725 118.700 -0.030 0.000 2.395 224 N HA -0.077 4.664 4.740 0.001 0.000 0.175 224 N C 0.036 175.524 175.510 -0.037 0.000 1.029 224 N CA 0.352 53.382 53.050 -0.033 0.000 0.897 224 N CB 0.134 38.597 38.487 -0.040 0.000 0.991 224 N HN 0.213 nan 8.380 nan 0.000 0.441 225 Q N 0.107 119.882 119.800 -0.041 0.000 2.452 225 Q HA -0.115 4.225 4.340 0.001 0.000 0.318 225 Q C -2.414 173.556 176.000 -0.051 0.000 1.386 225 Q CA 0.456 56.234 55.803 -0.042 0.000 0.872 225 Q CB -1.765 26.955 28.738 -0.029 0.000 1.151 225 Q HN 0.424 nan 8.270 nan 0.000 0.417 226 P HA 0.062 nan 4.420 nan 0.000 0.271 226 P C 0.065 177.308 177.300 -0.094 0.000 1.216 226 P CA -0.067 62.979 63.100 -0.091 0.000 0.771 226 P CB 0.576 32.193 31.700 -0.139 0.000 0.864 227 N N 4.312 122.968 118.700 -0.073 0.000 2.414 227 N HA 0.161 4.902 4.740 0.001 0.000 0.256 227 N C -1.680 173.794 175.510 -0.061 0.000 1.029 227 N CA -2.547 50.472 53.050 -0.051 0.000 0.948 227 N CB 0.464 38.940 38.487 -0.018 0.000 1.102 227 N HN 0.140 nan 8.380 nan 0.000 0.496 228 P HA -0.102 nan 4.420 nan 0.000 0.222 228 P C 0.804 178.178 177.300 0.123 0.000 1.147 228 P CA 1.226 64.306 63.100 -0.033 0.000 0.790 228 P CB 0.110 31.803 31.700 -0.010 0.000 0.780 229 R N -0.189 120.359 120.500 0.080 0.000 2.320 229 R HA 0.080 4.420 4.340 0.001 0.000 0.211 229 R C 0.488 176.848 176.300 0.100 0.000 0.931 229 R CA 0.648 56.806 56.100 0.096 0.000 1.071 229 R CB -1.138 29.197 30.300 0.059 0.000 1.025 229 R HN 0.117 nan 8.270 nan 0.000 0.495 230 D N -1.244 119.219 120.400 0.105 0.000 2.389 230 D HA 0.298 4.939 4.640 0.001 0.000 0.256 230 D C 1.245 177.630 176.300 0.142 0.000 1.239 230 D CA 0.002 54.059 54.000 0.095 0.000 0.925 230 D CB 0.942 41.771 40.800 0.047 0.000 1.145 230 D HN 0.040 nan 8.370 nan 0.000 0.542 231 G N 2.838 111.771 108.800 0.222 0.000 2.440 231 G HA2 -0.218 3.743 3.960 0.001 0.000 0.218 231 G HA3 -0.218 3.743 3.960 0.001 0.000 0.218 231 G C 1.595 176.609 174.900 0.191 0.000 1.154 231 G CA 0.517 45.813 45.100 0.327 0.000 0.767 231 G HN 0.595 nan 8.290 nan 0.000 0.552 232 I N 0.596 121.230 120.570 0.107 0.000 2.315 232 I HA -0.126 4.044 4.170 0.001 0.000 0.248 232 I C 2.395 178.543 176.117 0.052 0.000 1.117 232 I CA 1.446 62.789 61.300 0.071 0.000 1.404 232 I CB -0.240 37.790 38.000 0.049 0.000 1.071 232 I HN 0.154 nan 8.210 nan 0.000 0.419 233 D N 0.713 121.138 120.400 0.040 0.000 2.097 233 D HA -0.156 4.485 4.640 0.001 0.000 0.195 233 D C 2.174 178.462 176.300 -0.020 0.000 0.989 233 D CA 1.320 55.325 54.000 0.008 0.000 0.827 233 D CB 0.144 40.944 40.800 -0.000 0.000 0.966 233 D HN 0.049 nan 8.370 nan 0.000 0.456 234 V N 0.541 120.430 119.914 -0.042 0.000 2.255 234 V HA -0.253 3.868 4.120 0.001 0.000 0.247 234 V C 2.702 178.756 176.094 -0.066 0.000 1.051 234 V CA 1.464 63.681 62.300 -0.137 0.000 1.018 234 V CB -0.707 30.883 31.823 -0.389 0.000 0.641 234 V HN 0.312 nan 8.190 nan 0.000 0.445 235 L N 0.924 122.161 121.223 0.024 0.000 2.013 235 L HA -0.241 4.099 4.340 0.001 0.000 0.212 235 L C 2.801 179.678 176.870 0.012 0.000 1.073 235 L CA 2.261 57.126 54.840 0.043 0.000 0.753 235 L CB -0.661 41.445 42.059 0.079 0.000 0.890 235 L HN 0.604 nan 8.230 nan 0.000 0.432 236 S N -0.983 114.726 115.700 0.014 0.000 2.402 236 S HA -0.178 4.293 4.470 0.001 0.000 0.229 236 S C 1.937 176.526 174.600 -0.018 0.000 1.021 236 S CA 0.937 59.143 58.200 0.009 0.000 0.974 236 S CB -0.091 63.123 63.200 0.023 0.000 0.800 236 S HN 0.340 nan 8.310 nan 0.000 0.484 237 K N 0.610 120.992 120.400 -0.029 0.000 2.005 237 K HA 0.115 4.435 4.320 0.001 0.000 0.206 237 K C 1.685 178.255 176.600 -0.049 0.000 1.044 237 K CA 1.443 57.706 56.287 -0.040 0.000 0.942 237 K CB -0.055 32.415 32.500 -0.049 0.000 0.727 237 K HN 0.444 nan 8.250 nan 0.000 0.439 238 V N -2.435 117.442 119.914 -0.060 0.000 3.176 238 V HA 0.406 4.526 4.120 0.001 0.000 0.332 238 V C 0.477 176.544 176.094 -0.046 0.000 1.414 238 V CA -0.223 62.042 62.300 -0.058 0.000 1.133 238 V CB 0.230 32.009 31.823 -0.073 0.000 1.088 238 V HN 0.232 nan 8.190 nan 0.000 0.473 239 G N 0.419 109.197 108.800 -0.036 0.000 3.022 239 G HA2 0.763 4.723 3.960 0.001 0.000 0.157 239 G HA3 0.763 4.723 3.960 0.001 0.000 0.157 239 G C 0.157 175.054 174.900 -0.005 0.000 1.468 239 G CA -0.231 44.863 45.100 -0.009 0.000 1.058 239 G HN 1.224 nan 8.290 nan 0.000 0.581 240 G N -2.714 106.081 108.800 -0.009 0.000 2.576 240 G HA2 0.421 4.382 3.960 0.001 0.000 0.290 240 G HA3 0.421 4.382 3.960 0.001 0.000 0.290 240 G C 0.097 174.946 174.900 -0.085 0.000 1.442 240 G CA -0.601 44.438 45.100 -0.102 0.000 0.792 240 G HN 0.278 nan 8.290 nan 0.000 0.491 241 F N 0.410 120.321 119.950 -0.066 0.000 2.126 241 F HA -0.100 4.428 4.527 0.001 0.000 0.299 241 F C 2.759 178.542 175.800 -0.029 0.000 1.096 241 F CA 1.574 59.537 58.000 -0.061 0.000 1.255 241 F CB 0.123 39.064 39.000 -0.099 0.000 0.997 241 F HN 0.538 nan 8.300 nan 0.000 0.479 242 D N 0.433 120.922 120.400 0.149 0.000 2.144 242 D HA -0.159 4.482 4.640 0.001 0.000 0.200 242 D C 2.016 178.377 176.300 0.101 0.000 0.978 242 D CA 0.994 55.067 54.000 0.122 0.000 0.833 242 D CB -0.851 40.035 40.800 0.144 0.000 0.961 242 D HN 0.103 nan 8.370 nan 0.000 0.470 243 L N 0.748 122.034 121.223 0.106 0.000 2.017 243 L HA -0.089 4.251 4.340 0.001 0.000 0.208 243 L C 2.756 179.664 176.870 0.062 0.000 1.073 243 L CA 0.771 55.652 54.840 0.068 0.000 0.745 243 L CB -1.109 40.987 42.059 0.061 0.000 0.894 243 L HN 0.033 nan 8.230 nan 0.000 0.432 244 V N 0.186 120.149 119.914 0.082 0.000 2.252 244 V HA -0.274 3.847 4.120 0.001 0.000 0.249 244 V C 2.650 178.776 176.094 0.054 0.000 1.056 244 V CA 1.988 64.334 62.300 0.077 0.000 1.022 244 V CB -1.447 30.445 31.823 0.114 0.000 0.641 244 V HN 0.570 nan 8.190 nan 0.000 0.445 245 G N -0.879 107.955 108.800 0.057 0.000 2.442 245 G HA2 -0.293 3.668 3.960 0.001 0.000 0.219 245 G HA3 -0.293 3.668 3.960 0.001 0.000 0.219 245 G C 1.589 176.500 174.900 0.018 0.000 1.141 245 G CA 1.326 46.443 45.100 0.028 0.000 0.763 245 G HN 0.464 nan 8.290 nan 0.000 0.554 246 M N 0.266 119.882 119.600 0.027 0.000 2.099 246 M HA -0.048 4.433 4.480 0.001 0.000 0.262 246 M C 2.815 179.117 176.300 0.003 0.000 1.067 246 M CA 1.736 57.046 55.300 0.017 0.000 1.124 246 M CB -0.735 31.876 32.600 0.019 0.000 1.353 246 M HN 0.109 nan 8.290 nan 0.000 0.410 247 T N 0.544 115.102 114.554 0.007 0.000 2.720 247 T HA -0.134 4.217 4.350 0.001 0.000 0.268 247 T C 1.841 176.530 174.700 -0.018 0.000 1.037 247 T CA 1.646 63.744 62.100 -0.004 0.000 1.144 247 T CB -0.889 67.986 68.868 0.011 0.000 0.864 247 T HN 0.659 nan 8.240 nan 0.000 0.444 248 G N 0.979 109.770 108.800 -0.014 0.000 2.440 248 G HA2 -0.178 3.782 3.960 0.001 0.000 0.218 248 G HA3 -0.178 3.782 3.960 0.001 0.000 0.218 248 G C 1.705 176.567 174.900 -0.064 0.000 1.154 248 G CA 0.851 45.932 45.100 -0.030 0.000 0.767 248 G HN 0.443 nan 8.290 nan 0.000 0.552 249 V N 1.050 120.926 119.914 -0.064 0.000 2.343 249 V HA -0.233 3.887 4.120 0.001 0.000 0.247 249 V C 2.916 178.913 176.094 -0.163 0.000 1.051 249 V CA 2.190 64.415 62.300 -0.124 0.000 1.036 249 V CB -0.413 31.366 31.823 -0.074 0.000 0.654 249 V HN 0.392 nan 8.190 nan 0.000 0.451 250 M N -0.809 118.738 119.600 -0.088 0.000 2.117 250 M HA -0.172 4.309 4.480 0.001 0.000 0.262 250 M C 2.140 178.384 176.300 -0.094 0.000 1.065 250 M CA 1.936 57.196 55.300 -0.068 0.000 1.114 250 M CB -0.474 32.112 32.600 -0.024 0.000 1.361 250 M HN 0.261 nan 8.290 nan 0.000 0.408 251 L N -0.767 120.403 121.223 -0.089 0.000 2.093 251 L HA -0.075 4.266 4.340 0.001 0.000 0.208 251 L C 2.685 179.468 176.870 -0.144 0.000 1.085 251 L CA 1.167 55.951 54.840 -0.095 0.000 0.755 251 L CB -1.203 40.818 42.059 -0.064 0.000 0.904 251 L HN 0.406 nan 8.230 nan 0.000 0.435 252 G N -0.337 108.361 108.800 -0.170 0.000 2.402 252 G HA2 -0.188 3.772 3.960 0.001 0.000 0.216 252 G HA3 -0.188 3.772 3.960 0.001 0.000 0.216 252 G C 1.786 176.512 174.900 -0.291 0.000 1.162 252 G CA 0.721 45.693 45.100 -0.213 0.000 0.777 252 G HN 0.435 nan 8.290 nan 0.000 0.539 253 A N 1.080 123.684 122.820 -0.360 0.000 1.933 253 A HA 0.317 4.637 4.320 0.001 0.000 0.218 253 A C 2.763 180.141 177.584 -0.344 0.000 1.175 253 A CA 2.113 53.939 52.037 -0.353 0.000 0.628 253 A CB -0.629 18.199 19.000 -0.287 0.000 0.814 253 A HN 0.693 nan 8.150 nan 0.000 0.444 254 A N -0.122 122.458 122.820 -0.401 0.000 1.898 254 A HA -0.090 4.230 4.320 0.001 0.000 0.216 254 A C 2.168 179.383 177.584 -0.614 0.000 1.181 254 A CA 1.950 53.535 52.037 -0.754 0.000 0.620 254 A CB -0.414 18.365 19.000 -0.369 0.000 0.819 254 A HN 0.451 nan 8.150 nan 0.000 0.442 255 R N -0.188 120.120 120.500 -0.321 0.000 2.096 255 R HA -0.115 4.225 4.340 0.001 0.000 0.235 255 R C 1.917 178.103 176.300 -0.191 0.000 1.127 255 R CA 2.029 58.005 56.100 -0.207 0.000 0.968 255 R CB -1.599 28.617 30.300 -0.139 0.000 0.861 255 R HN 0.467 nan 8.270 nan 0.000 0.440 256 C N 0.082 119.262 119.300 -0.201 0.000 2.491 256 C HA 0.291 4.752 4.460 0.001 0.000 0.277 256 C C 1.342 176.263 174.990 -0.115 0.000 1.455 256 C CA 0.907 59.851 59.018 -0.124 0.000 1.758 256 C CB -1.627 26.054 27.740 -0.099 0.000 1.745 256 C HN 0.784 nan 8.230 nan 0.000 0.558 257 G N 0.721 109.366 108.800 -0.259 0.000 2.176 257 G HA2 -0.222 3.738 3.960 0.001 0.000 0.252 257 G HA3 -0.222 3.738 3.960 0.001 0.000 0.252 257 G C -0.189 174.723 174.900 0.020 0.000 1.024 257 G CA 0.543 45.539 45.100 -0.173 0.000 0.755 257 G HN 0.558 nan 8.290 nan 0.000 0.507 258 L N 0.155 121.353 121.223 -0.041 0.000 2.319 258 L HA 0.674 5.014 4.340 0.001 0.000 0.267 258 L C -2.049 174.989 176.870 0.280 0.000 1.011 258 L CA -2.784 52.165 54.840 0.181 0.000 0.818 258 L CB 2.262 44.488 42.059 0.278 0.000 1.316 258 L HN -0.111 nan 8.230 nan 0.000 0.432 259 P HA 0.258 nan 4.420 nan 0.000 0.284 259 P C -1.233 176.239 177.300 0.286 0.000 1.253 259 P CA -0.353 62.910 63.100 0.272 0.000 0.800 259 P CB 1.582 33.387 31.700 0.176 0.000 0.961 260 V N 3.771 123.828 119.914 0.240 0.000 2.588 260 V HA 0.347 4.467 4.120 0.001 0.000 0.304 260 V C 0.246 176.444 176.094 0.174 0.000 1.042 260 V CA -0.755 61.677 62.300 0.221 0.000 0.877 260 V CB 1.793 33.712 31.823 0.160 0.000 0.996 260 V HN 0.391 nan 8.190 nan 0.000 0.425 261 L N 4.884 126.210 121.223 0.172 0.000 2.276 261 L HA 0.434 4.775 4.340 0.001 0.000 0.286 261 L C -0.376 176.584 176.870 0.149 0.000 1.061 261 L CA -0.450 54.486 54.840 0.159 0.000 0.807 261 L CB 1.335 43.488 42.059 0.156 0.000 1.177 261 L HN 0.439 nan 8.230 nan 0.000 0.429 262 L N 2.924 124.235 121.223 0.147 0.000 2.468 262 L HA 0.230 4.571 4.340 0.001 0.000 0.254 262 L C 0.472 177.449 176.870 0.177 0.000 1.171 262 L CA 0.574 55.502 54.840 0.147 0.000 0.809 262 L CB 0.602 42.761 42.059 0.167 0.000 1.155 262 L HN 0.581 nan 8.230 nan 0.000 0.473 263 D N -0.986 119.500 120.400 0.143 0.000 3.305 263 D HA 0.375 5.016 4.640 0.001 0.000 0.221 263 D C 0.346 176.710 176.300 0.105 0.000 1.187 263 D CA 0.508 54.619 54.000 0.185 0.000 1.276 263 D CB 0.250 41.123 40.800 0.121 0.000 0.924 263 D HN 0.491 nan 8.370 nan 0.000 0.189 264 G N -1.082 107.661 108.800 -0.096 0.000 2.940 264 G HA2 0.195 4.156 3.960 0.001 0.000 0.164 264 G HA3 0.195 4.156 3.960 0.001 0.000 0.164 264 G C 0.598 174.721 174.900 -1.294 0.000 1.326 264 G CA -0.244 44.531 45.100 -0.543 0.000 1.020 264 G HN 0.377 nan 8.290 nan 0.000 0.586 265 F N -0.262 119.072 119.950 -1.027 0.000 2.063 265 F HA -0.153 4.374 4.527 0.001 0.000 0.298 265 F C 2.520 178.073 175.800 -0.411 0.000 1.109 265 F CA 1.304 58.873 58.000 -0.719 0.000 1.212 265 F CB 0.109 38.965 39.000 -0.239 0.000 0.973 265 F HN 0.038 nan 8.300 nan 0.000 0.480 266 L N 0.266 121.301 121.223 -0.313 0.000 2.012 266 L HA -0.260 4.081 4.340 0.001 0.000 0.210 266 L C 2.864 179.574 176.870 -0.267 0.000 1.073 266 L CA 2.344 57.020 54.840 -0.273 0.000 0.748 266 L CB -1.718 40.283 42.059 -0.097 0.000 0.891 266 L HN 0.423 nan 8.230 nan 0.000 0.431 267 S N -0.969 114.582 115.700 -0.248 0.000 2.383 267 S HA -0.244 4.226 4.470 0.001 0.000 0.229 267 S C 2.055 176.615 174.600 -0.067 0.000 1.030 267 S CA 1.114 59.234 58.200 -0.132 0.000 1.002 267 S CB -0.918 62.246 63.200 -0.061 0.000 0.829 267 S HN 0.520 nan 8.310 nan 0.000 0.467 268 Y N 1.961 122.168 120.300 -0.156 0.000 2.165 268 Y HA -0.121 4.430 4.550 0.001 0.000 0.286 268 Y C 3.220 178.994 175.900 -0.210 0.000 1.155 268 Y CA 0.689 58.682 58.100 -0.179 0.000 1.164 268 Y CB -0.729 37.625 38.460 -0.176 0.000 0.978 268 Y HN 0.287 nan 8.280 nan 0.000 0.513 269 S N 0.403 115.994 115.700 -0.181 0.000 2.365 269 S HA -0.282 4.189 4.470 0.001 0.000 0.225 269 S C 2.306 176.876 174.600 -0.050 0.000 1.039 269 S CA 1.220 59.328 58.200 -0.153 0.000 1.033 269 S CB -0.616 62.433 63.200 -0.253 0.000 0.887 269 S HN 0.550 nan 8.310 nan 0.000 0.447 270 A N 1.136 123.923 122.820 -0.056 0.000 1.969 270 A HA 0.186 4.506 4.320 0.001 0.000 0.218 270 A C 2.280 179.834 177.584 -0.049 0.000 1.169 270 A CA 1.581 53.603 52.037 -0.025 0.000 0.635 270 A CB -0.839 18.152 19.000 -0.015 0.000 0.810 270 A HN 0.517 nan 8.150 nan 0.000 0.445 271 A N -0.395 122.395 122.820 -0.049 0.000 1.968 271 A HA 0.096 4.416 4.320 0.001 0.000 0.217 271 A C 2.097 179.592 177.584 -0.149 0.000 1.169 271 A CA 1.150 53.150 52.037 -0.061 0.000 0.638 271 A CB -0.462 18.530 19.000 -0.012 0.000 0.812 271 A HN 0.454 nan 8.150 nan 0.000 0.446 272 L N -0.792 120.303 121.223 -0.214 0.000 2.046 272 L HA -0.188 4.152 4.340 0.001 0.000 0.208 272 L C 3.093 179.511 176.870 -0.752 0.000 1.077 272 L CA 1.066 55.643 54.840 -0.439 0.000 0.747 272 L CB -0.493 41.312 42.059 -0.423 0.000 0.896 272 L HN 0.442 nan 8.230 nan 0.000 0.432 273 A N -0.051 122.418 122.820 -0.585 0.000 1.873 273 A HA -0.142 4.179 4.320 0.001 0.000 0.215 273 A C 2.522 179.988 177.584 -0.196 0.000 1.186 273 A CA 1.630 53.438 52.037 -0.383 0.000 0.616 273 A CB -0.713 18.309 19.000 0.036 0.000 0.823 273 A HN 0.387 nan 8.150 nan 0.000 0.442 274 A N -1.016 121.724 122.820 -0.133 0.000 1.933 274 A HA -0.176 4.144 4.320 0.001 0.000 0.218 274 A C 2.263 179.795 177.584 -0.086 0.000 1.175 274 A CA 1.725 53.716 52.037 -0.077 0.000 0.628 274 A CB -1.237 17.733 19.000 -0.050 0.000 0.814 274 A HN 0.604 nan 8.150 nan 0.000 0.444 275 C N -1.308 117.916 119.300 -0.128 0.000 2.435 275 C HA -0.031 4.430 4.460 0.001 0.000 0.279 275 C C 2.784 177.706 174.990 -0.113 0.000 1.321 275 C CA 1.268 60.222 59.018 -0.106 0.000 1.752 275 C CB -0.872 26.799 27.740 -0.114 0.000 1.959 275 C HN 0.755 nan 8.230 nan 0.000 0.500 276 Q N 1.255 120.943 119.800 -0.187 0.000 2.079 276 Q HA -0.016 4.324 4.340 0.001 0.000 0.200 276 Q C 1.820 177.798 176.000 -0.037 0.000 0.974 276 Q CA 1.799 57.522 55.803 -0.133 0.000 0.840 276 Q CB -0.411 28.197 28.738 -0.217 0.000 0.898 276 Q HN 0.666 nan 8.270 nan 0.000 0.430 277 I N -0.357 120.193 120.570 -0.034 0.000 2.353 277 I HA 0.003 4.174 4.170 0.001 0.000 0.248 277 I C 0.338 176.451 176.117 -0.006 0.000 1.119 277 I CA 0.770 62.069 61.300 -0.001 0.000 1.417 277 I CB 0.062 38.064 38.000 0.003 0.000 1.078 277 I HN 0.168 nan 8.210 nan 0.000 0.421 278 A N 0.115 122.925 122.820 -0.017 0.000 2.684 278 A HA 0.448 4.769 4.320 0.001 0.000 0.289 278 A C -2.177 175.405 177.584 -0.003 0.000 1.139 278 A CA -0.843 51.191 52.037 -0.006 0.000 0.793 278 A CB 0.296 19.294 19.000 -0.003 0.000 1.334 278 A HN -0.135 nan 8.150 nan 0.000 0.408 279 P HA -0.163 nan 4.420 nan 0.000 0.218 279 P C 1.658 178.968 177.300 0.017 0.000 1.148 279 P CA 1.949 65.046 63.100 -0.004 0.000 0.822 279 P CB 0.231 31.927 31.700 -0.007 0.000 0.784 280 A N -0.656 122.185 122.820 0.036 0.000 2.186 280 A HA -0.131 4.189 4.320 0.001 0.000 0.219 280 A C 2.182 179.855 177.584 0.148 0.000 1.159 280 A CA 1.304 53.387 52.037 0.077 0.000 0.680 280 A CB -1.565 17.482 19.000 0.078 0.000 0.787 280 A HN 0.098 nan 8.150 nan 0.000 0.467 281 V N -0.612 119.366 119.914 0.106 0.000 2.719 281 V HA -0.147 3.973 4.120 0.001 0.000 0.252 281 V C 2.570 178.767 176.094 0.171 0.000 1.065 281 V CA 1.685 64.078 62.300 0.155 0.000 1.086 281 V CB -0.673 31.183 31.823 0.057 0.000 0.700 281 V HN 0.541 nan 8.190 nan 0.000 0.467 282 R N 1.451 121.991 120.500 0.066 0.000 2.136 282 R HA -0.165 4.175 4.340 0.001 0.000 0.242 282 R C -0.232 176.056 176.300 -0.020 0.000 1.131 282 R CA 2.393 58.500 56.100 0.011 0.000 0.937 282 R CB -2.076 28.211 30.300 -0.022 0.000 0.863 282 R HN 0.399 nan 8.270 nan 0.000 0.435 283 P HA -0.103 nan 4.420 nan 0.000 0.226 283 P C 0.487 177.569 177.300 -0.364 0.000 1.146 283 P CA 1.239 64.183 63.100 -0.260 0.000 0.773 283 P CB -0.189 31.276 31.700 -0.391 0.000 0.772 284 Y N -1.825 118.481 120.300 0.009 0.000 2.500 284 Y HA 0.128 4.679 4.550 0.001 0.000 0.270 284 Y C 1.107 177.029 175.900 0.037 0.000 1.134 284 Y CA -0.460 57.655 58.100 0.025 0.000 1.293 284 Y CB -0.262 38.212 38.460 0.022 0.000 1.063 284 Y HN -0.158 nan 8.280 nan 0.000 0.534 285 L N 1.221 122.517 121.223 0.122 0.000 2.397 285 L HA 0.241 4.581 4.340 0.001 0.000 0.271 285 L C -0.284 176.627 176.870 0.067 0.000 1.148 285 L CA -0.432 54.462 54.840 0.089 0.000 0.825 285 L CB 0.445 42.532 42.059 0.046 0.000 1.117 285 L HN 0.028 nan 8.230 nan 0.000 0.456 286 I N 5.025 125.649 120.570 0.090 0.000 2.500 286 I HA 0.313 4.484 4.170 0.001 0.000 0.286 286 I C -2.264 173.906 176.117 0.089 0.000 1.063 286 I CA -1.886 59.476 61.300 0.104 0.000 1.062 286 I CB 2.165 40.267 38.000 0.169 0.000 1.223 286 I HN 0.425 nan 8.210 nan 0.000 0.435 287 P HA 0.116 nan 4.420 nan 0.000 0.270 287 P C 0.065 177.400 177.300 0.058 0.000 1.223 287 P CA -0.041 63.028 63.100 -0.052 0.000 0.785 287 P CB 1.288 32.838 31.700 -0.250 0.000 0.923 288 S N 0.482 116.272 115.700 0.149 0.000 3.214 288 S HA 0.146 4.616 4.470 0.001 0.000 0.182 288 S C 0.728 175.525 174.600 0.327 0.000 0.728 288 S CA -0.085 58.289 58.200 0.290 0.000 0.814 288 S CB -0.599 62.797 63.200 0.326 0.000 0.859 288 S HN 0.755 nan 8.310 nan 0.000 0.647 289 H N -0.141 119.039 119.070 0.182 0.000 2.812 289 H HA 0.629 5.185 4.556 0.001 0.000 0.355 289 H C -1.904 173.551 175.328 0.211 0.000 1.207 289 H CA -1.324 54.846 56.048 0.204 0.000 1.217 289 H CB 0.877 30.753 29.762 0.189 0.000 1.874 289 H HN 0.375 nan 8.280 nan 0.000 0.581 290 F N 2.155 122.024 119.950 -0.136 0.000 2.303 290 F HA 0.235 4.762 4.527 0.001 0.000 0.368 290 F C 0.647 176.350 175.800 -0.162 0.000 1.105 290 F CA -0.498 57.361 58.000 -0.235 0.000 1.153 290 F CB 0.521 39.241 39.000 -0.468 0.000 1.362 290 F HN 0.625 nan 8.300 nan 0.000 0.511 291 S N 3.996 119.706 115.700 0.018 0.000 2.558 291 S HA 0.236 4.706 4.470 0.001 0.000 0.291 291 S C 1.319 176.063 174.600 0.241 0.000 1.306 291 S CA 0.119 58.388 58.200 0.115 0.000 1.056 291 S CB 0.821 64.031 63.200 0.016 0.000 0.836 291 S HN 0.838 nan 8.310 nan 0.000 0.504 292 A N 3.132 126.054 122.820 0.170 0.000 2.235 292 A HA 0.167 4.488 4.320 0.001 0.000 0.208 292 A C 0.803 178.405 177.584 0.031 0.000 1.172 292 A CA 0.391 52.488 52.037 0.101 0.000 0.786 292 A CB -0.484 18.562 19.000 0.077 0.000 0.804 292 A HN 0.890 nan 8.150 nan 0.000 0.479 293 E N 0.504 120.695 120.200 -0.014 0.000 2.384 293 E HA 0.109 4.459 4.350 0.001 0.000 0.266 293 E C 1.211 177.679 176.600 -0.219 0.000 1.012 293 E CA 0.180 56.467 56.400 -0.187 0.000 0.901 293 E CB 0.686 30.153 29.700 -0.388 0.000 0.967 293 E HN 0.341 nan 8.360 nan 0.000 0.435 294 K N 2.956 123.211 120.400 -0.242 0.000 2.059 294 K HA -0.177 4.144 4.320 0.001 0.000 0.212 294 K C 1.433 177.925 176.600 -0.180 0.000 1.050 294 K CA 1.839 58.025 56.287 -0.170 0.000 0.927 294 K CB -0.443 31.971 32.500 -0.143 0.000 0.714 294 K HN 0.614 nan 8.250 nan 0.000 0.447 295 G N -0.488 108.068 108.800 -0.406 0.000 2.848 295 G HA2 0.024 3.985 3.960 0.001 0.000 0.208 295 G HA3 0.024 3.985 3.960 0.001 0.000 0.208 295 G C 1.313 176.277 174.900 0.107 0.000 1.152 295 G CA 0.491 45.490 45.100 -0.169 0.000 0.789 295 G HN 0.444 nan 8.290 nan 0.000 0.531 296 A N 1.245 124.092 122.820 0.046 0.000 1.859 296 A HA -0.060 4.260 4.320 0.001 0.000 0.217 296 A C 2.732 180.342 177.584 0.043 0.000 1.198 296 A CA 2.906 55.092 52.037 0.248 0.000 0.629 296 A CB -0.901 18.248 19.000 0.248 0.000 0.830 296 A HN 0.555 nan 8.150 nan 0.000 0.446 297 R N -0.383 120.199 120.500 0.136 0.000 2.091 297 R HA -0.058 4.283 4.340 0.001 0.000 0.238 297 R C 2.108 178.456 176.300 0.079 0.000 1.136 297 R CA 1.908 58.095 56.100 0.145 0.000 0.959 297 R CB -1.423 29.032 30.300 0.259 0.000 0.856 297 R HN 0.664 nan 8.270 nan 0.000 0.437 298 I N 0.349 120.991 120.570 0.119 0.000 2.163 298 I HA -0.150 4.020 4.170 0.001 0.000 0.240 298 I C 3.136 179.362 176.117 0.181 0.000 1.081 298 I CA 1.274 62.671 61.300 0.162 0.000 1.353 298 I CB -0.347 37.725 38.000 0.120 0.000 1.054 298 I HN 0.458 nan 8.210 nan 0.000 0.407 299 A N 0.786 123.691 122.820 0.142 0.000 1.917 299 A HA -0.208 4.112 4.320 0.001 0.000 0.219 299 A C 2.299 179.850 177.584 -0.055 0.000 1.182 299 A CA 1.670 53.764 52.037 0.096 0.000 0.633 299 A CB -0.987 18.153 19.000 0.234 0.000 0.819 299 A HN 0.405 nan 8.150 nan 0.000 0.448 300 L N -1.073 120.007 121.223 -0.239 0.000 2.093 300 L HA -0.161 4.179 4.340 0.001 0.000 0.208 300 L C 3.093 179.845 176.870 -0.195 0.000 1.085 300 L CA 0.942 55.539 54.840 -0.404 0.000 0.755 300 L CB -0.513 41.148 42.059 -0.664 0.000 0.904 300 L HN 0.447 nan 8.230 nan 0.000 0.435 301 A N -0.892 121.884 122.820 -0.073 0.000 1.933 301 A HA -0.221 4.099 4.320 0.001 0.000 0.218 301 A C 2.091 179.592 177.584 -0.139 0.000 1.175 301 A CA 1.329 53.324 52.037 -0.069 0.000 0.628 301 A CB -0.801 18.193 19.000 -0.010 0.000 0.814 301 A HN 0.455 nan 8.150 nan 0.000 0.444 302 H N -1.468 117.561 119.070 -0.068 0.000 2.457 302 H HA -0.017 4.540 4.556 0.001 0.000 0.294 302 H C 1.326 176.602 175.328 -0.086 0.000 1.064 302 H CA 1.107 57.121 56.048 -0.056 0.000 1.330 302 H CB 0.101 29.849 29.762 -0.024 0.000 1.395 302 H HN 0.293 nan 8.280 nan 0.000 0.541 303 L N 0.221 121.419 121.223 -0.043 0.000 2.446 303 L HA 0.039 4.380 4.340 0.001 0.000 0.219 303 L C 0.906 177.710 176.870 -0.111 0.000 1.116 303 L CA 0.672 55.455 54.840 -0.095 0.000 0.844 303 L CB -0.353 41.617 42.059 -0.149 0.000 0.970 303 L HN 0.038 nan 8.230 nan 0.000 0.457 304 S N 0.206 115.833 115.700 -0.122 0.000 3.749 304 S HA -0.187 4.283 4.470 0.001 0.000 0.348 304 S C 0.322 174.850 174.600 -0.120 0.000 1.045 304 S CA 0.582 58.714 58.200 -0.113 0.000 1.051 304 S CB -1.221 61.924 63.200 -0.092 0.000 0.898 304 S HN 0.379 nan 8.310 nan 0.000 0.472 305 M N 0.818 120.319 119.600 -0.164 0.000 2.393 305 M HA 0.554 5.034 4.480 0.001 0.000 0.316 305 M C -0.003 176.173 176.300 -0.207 0.000 1.087 305 M CA -0.169 55.015 55.300 -0.193 0.000 0.937 305 M CB 2.090 34.538 32.600 -0.253 0.000 1.668 305 M HN 0.282 nan 8.290 nan 0.000 0.438 306 E N 3.349 123.443 120.200 -0.177 0.000 2.145 306 E HA 0.608 4.958 4.350 0.001 0.000 0.262 306 E C -2.967 173.514 176.600 -0.198 0.000 0.883 306 E CA -1.951 54.383 56.400 -0.110 0.000 0.748 306 E CB 0.685 30.373 29.700 -0.019 0.000 1.140 306 E HN 0.339 nan 8.360 nan 0.000 0.417 307 P HA 0.175 nan 4.420 nan 0.000 0.270 307 P C -0.020 177.266 177.300 -0.023 0.000 1.223 307 P CA -0.180 62.822 63.100 -0.162 0.000 0.785 307 P CB 0.527 32.208 31.700 -0.033 0.000 0.923 308 Y N -0.303 120.124 120.300 0.212 0.000 2.269 308 Y HA 0.075 4.625 4.550 0.001 0.000 0.294 308 Y C 1.033 177.093 175.900 0.267 0.000 1.120 308 Y CA 0.800 59.019 58.100 0.198 0.000 1.159 308 Y CB -0.413 38.132 38.460 0.141 0.000 1.024 308 Y HN 0.114 nan 8.280 nan 0.000 0.532 309 L N 0.722 122.235 121.223 0.484 0.000 2.295 309 L HA 0.269 4.609 4.340 0.001 0.000 0.285 309 L C -1.108 176.103 176.870 0.569 0.000 1.035 309 L CA -0.885 54.224 54.840 0.449 0.000 0.806 309 L CB 0.610 42.887 42.059 0.363 0.000 1.214 309 L HN 0.125 nan 8.230 nan 0.000 0.426 310 H N 5.377 124.562 119.070 0.191 0.000 2.697 310 H HA 0.390 4.946 4.556 0.001 0.000 0.270 310 H C 0.324 175.729 175.328 0.129 0.000 1.188 310 H CA -0.387 55.751 56.048 0.150 0.000 1.322 310 H CB 0.880 30.672 29.762 0.049 0.000 1.405 310 H HN 0.393 nan 8.280 nan 0.000 0.502 311 M N 0.646 120.395 119.600 0.249 0.000 2.306 311 M HA 0.314 4.794 4.480 0.001 0.000 0.292 311 M C 1.098 177.479 176.300 0.137 0.000 1.018 311 M CA 0.225 55.626 55.300 0.168 0.000 1.007 311 M CB -0.132 32.546 32.600 0.130 0.000 1.510 311 M HN 0.622 nan 8.290 nan 0.000 0.537 312 A N 1.297 124.211 122.820 0.155 0.000 2.872 312 A HA -0.214 4.106 4.320 0.001 0.000 0.273 312 A C 0.315 177.979 177.584 0.133 0.000 1.442 312 A CA 0.716 52.825 52.037 0.120 0.000 0.801 312 A CB -2.325 16.718 19.000 0.072 0.000 1.031 312 A HN 0.543 nan 8.150 nan 0.000 0.582 313 M N -0.781 118.938 119.600 0.198 0.000 2.250 313 M HA 0.479 4.960 4.480 0.001 0.000 0.344 313 M C 1.317 177.740 176.300 0.205 0.000 1.150 313 M CA 0.701 56.091 55.300 0.149 0.000 1.147 313 M CB 0.696 33.297 32.600 0.000 0.000 1.498 313 M HN 0.522 nan 8.290 nan 0.000 0.461 314 R N 1.392 121.968 120.500 0.126 0.000 2.490 314 R HA 0.164 4.504 4.340 0.001 0.000 0.410 314 R C -0.228 176.118 176.300 0.076 0.000 0.876 314 R CA -0.258 55.909 56.100 0.111 0.000 1.061 314 R CB -0.385 29.959 30.300 0.074 0.000 1.553 314 R HN 0.622 nan 8.270 nan 0.000 0.593 315 L N 0.593 121.856 121.223 0.066 0.000 2.168 315 L HA 0.434 4.774 4.340 0.001 0.000 0.203 315 L C 0.995 177.896 176.870 0.052 0.000 1.078 315 L CA 2.305 57.174 54.840 0.047 0.000 0.780 315 L CB -0.010 42.065 42.059 0.027 0.000 0.939 315 L HN 0.581 nan 8.230 nan 0.000 0.451 316 G N -0.480 108.357 108.800 0.061 0.000 2.499 316 G HA2 -0.294 3.667 3.960 0.001 0.000 0.232 316 G HA3 -0.294 3.667 3.960 0.001 0.000 0.232 316 G C 0.351 175.280 174.900 0.048 0.000 1.251 316 G CA 0.098 45.233 45.100 0.059 0.000 0.917 316 G HN 0.434 nan 8.290 nan 0.000 0.580 317 E N -1.500 118.730 120.200 0.050 0.000 3.870 317 E HA -0.250 4.101 4.350 0.001 0.000 0.329 317 E C 1.568 178.201 176.600 0.055 0.000 0.702 317 E CA 2.044 58.474 56.400 0.050 0.000 1.174 317 E CB -1.552 28.173 29.700 0.042 0.000 1.619 317 E HN 2.767 nan 8.360 nan 0.000 0.441 318 G N -0.206 108.629 108.800 0.058 0.000 2.131 318 G HA2 -0.339 3.622 3.960 0.001 0.000 0.223 318 G HA3 -0.339 3.622 3.960 0.001 0.000 0.223 318 G C 0.798 175.730 174.900 0.052 0.000 0.990 318 G CA 1.080 46.221 45.100 0.069 0.000 0.671 318 G HN 0.718 nan 8.290 nan 0.000 0.521 319 S N -0.603 115.112 115.700 0.025 0.000 2.383 319 S HA 0.097 4.567 4.470 0.001 0.000 0.227 319 S C 2.490 177.058 174.600 -0.053 0.000 1.026 319 S CA 1.717 59.911 58.200 -0.010 0.000 0.981 319 S CB -0.585 62.599 63.200 -0.026 0.000 0.818 319 S HN 1.500 nan 8.310 nan 0.000 0.472 320 G N 1.696 110.431 108.800 -0.109 0.000 2.402 320 G HA2 0.090 4.050 3.960 0.001 0.000 0.216 320 G HA3 0.090 4.050 3.960 0.001 0.000 0.216 320 G C 1.676 176.618 174.900 0.069 0.000 1.162 320 G CA 0.813 45.798 45.100 -0.192 0.000 0.777 320 G HN 0.744 nan 8.290 nan 0.000 0.539 321 A N 1.432 124.322 122.820 0.117 0.000 1.873 321 A HA 0.128 4.448 4.320 0.001 0.000 0.218 321 A C 2.857 180.500 177.584 0.098 0.000 1.193 321 A CA 2.687 54.803 52.037 0.131 0.000 0.629 321 A CB -1.031 18.043 19.000 0.124 0.000 0.826 321 A HN 0.888 nan 8.150 nan 0.000 0.447 322 A N -0.831 122.030 122.820 0.069 0.000 1.908 322 A HA -0.079 4.241 4.320 0.001 0.000 0.218 322 A C 2.118 179.730 177.584 0.048 0.000 1.181 322 A CA 1.826 53.895 52.037 0.053 0.000 0.627 322 A CB -0.656 18.368 19.000 0.041 0.000 0.818 322 A HN 0.705 nan 8.150 nan 0.000 0.445 323 L N -0.422 120.825 121.223 0.040 0.000 2.127 323 L HA -0.079 4.261 4.340 0.001 0.000 0.211 323 L C 2.476 179.389 176.870 0.071 0.000 1.089 323 L CA 2.071 56.935 54.840 0.040 0.000 0.757 323 L CB -0.583 41.481 42.059 0.009 0.000 0.899 323 L HN 0.347 nan 8.230 nan 0.000 0.434 324 A N -1.724 121.158 122.820 0.103 0.000 2.178 324 A HA -0.016 4.304 4.320 0.001 0.000 0.211 324 A C 2.149 179.784 177.584 0.084 0.000 1.157 324 A CA 0.728 52.842 52.037 0.128 0.000 0.780 324 A CB -0.441 18.687 19.000 0.214 0.000 0.828 324 A HN 0.463 nan 8.150 nan 0.000 0.476 325 M N 0.081 119.720 119.600 0.066 0.000 2.106 325 M HA -0.138 4.342 4.480 0.001 0.000 0.259 325 M C -0.691 175.622 176.300 0.023 0.000 1.068 325 M CA 1.957 57.283 55.300 0.043 0.000 1.100 325 M CB -1.285 31.335 32.600 0.033 0.000 1.351 325 M HN 0.166 nan 8.290 nan 0.000 0.404 326 P HA -0.091 nan 4.420 nan 0.000 0.218 326 P C 1.387 178.684 177.300 -0.004 0.000 1.149 326 P CA 1.292 64.398 63.100 0.010 0.000 0.817 326 P CB -0.250 31.459 31.700 0.014 0.000 0.785 327 I N -1.121 119.441 120.570 -0.015 0.000 2.226 327 I HA -0.196 3.975 4.170 0.001 0.000 0.245 327 I C 2.155 178.227 176.117 -0.074 0.000 1.100 327 I CA 1.293 62.551 61.300 -0.070 0.000 1.374 327 I CB -0.696 37.226 38.000 -0.130 0.000 1.057 327 I HN -0.179 nan 8.210 nan 0.000 0.413 328 V N 0.762 120.654 119.914 -0.037 0.000 2.407 328 V HA -0.248 3.873 4.120 0.001 0.000 0.248 328 V C 2.314 178.406 176.094 -0.004 0.000 1.055 328 V CA 1.794 64.084 62.300 -0.017 0.000 1.049 328 V CB -0.753 31.080 31.823 0.016 0.000 0.662 328 V HN 0.455 nan 8.190 nan 0.000 0.455 329 E N 0.636 120.837 120.200 0.001 0.000 2.106 329 E HA -0.163 4.187 4.350 0.001 0.000 0.192 329 E C 2.374 178.989 176.600 0.025 0.000 0.984 329 E CA 1.223 57.631 56.400 0.013 0.000 0.806 329 E CB -0.324 29.381 29.700 0.008 0.000 0.750 329 E HN 0.605 nan 8.360 nan 0.000 0.458 330 A N 1.851 124.677 122.820 0.010 0.000 1.908 330 A HA -0.139 4.181 4.320 0.001 0.000 0.218 330 A C 2.449 180.054 177.584 0.035 0.000 1.181 330 A CA 1.753 53.800 52.037 0.016 0.000 0.627 330 A CB -0.613 18.382 19.000 -0.008 0.000 0.818 330 A HN 0.289 nan 8.150 nan 0.000 0.445 331 A N -1.093 121.738 122.820 0.019 0.000 1.972 331 A HA -0.147 4.173 4.320 0.001 0.000 0.219 331 A C 2.263 179.914 177.584 0.111 0.000 1.169 331 A CA 1.688 53.750 52.037 0.043 0.000 0.635 331 A CB -1.147 17.854 19.000 0.002 0.000 0.810 331 A HN 0.629 nan 8.150 nan 0.000 0.446 332 C N -1.171 118.199 119.300 0.117 0.000 2.466 332 C HA 0.161 4.621 4.460 0.001 0.000 0.278 332 C C 3.288 178.485 174.990 0.345 0.000 1.288 332 C CA 0.502 59.657 59.018 0.228 0.000 1.722 332 C CB -1.295 26.544 27.740 0.165 0.000 2.017 332 C HN 0.712 nan 8.230 nan 0.000 0.488 333 A N 0.784 123.724 122.820 0.200 0.000 1.883 333 A HA -0.248 4.073 4.320 0.001 0.000 0.217 333 A C 2.228 179.914 177.584 0.170 0.000 1.186 333 A CA 2.108 54.247 52.037 0.170 0.000 0.624 333 A CB -0.786 18.268 19.000 0.091 0.000 0.822 333 A HN 0.652 nan 8.150 nan 0.000 0.444 334 M N -1.599 118.084 119.600 0.138 0.000 2.082 334 M HA -0.192 4.289 4.480 0.001 0.000 0.258 334 M C 2.130 178.506 176.300 0.127 0.000 1.071 334 M CA 2.619 57.982 55.300 0.105 0.000 1.103 334 M CB -0.448 32.202 32.600 0.082 0.000 1.307 334 M HN 0.402 nan 8.290 nan 0.000 0.409 335 F N 0.635 120.598 119.950 0.023 0.000 2.115 335 F HA -0.321 4.206 4.527 0.000 0.000 0.300 335 F C 2.255 178.013 175.800 -0.071 0.000 1.092 335 F CA 2.243 60.215 58.000 -0.047 0.000 1.245 335 F CB -0.347 38.518 39.000 -0.224 0.000 0.995 335 F HN 0.366 nan 8.300 nan 0.000 0.481 336 H N -1.458 117.762 119.070 0.250 0.000 2.476 336 H HA 0.159 4.715 4.556 0.001 0.000 0.292 336 H C 1.337 176.707 175.328 0.070 0.000 1.019 336 H CA 1.273 57.412 56.048 0.152 0.000 1.330 336 H CB -0.290 29.582 29.762 0.184 0.000 1.451 336 H HN 0.405 nan 8.280 nan 0.000 0.535 337 N N 0.035 118.843 118.700 0.180 0.000 2.325 337 N HA 0.086 4.826 4.740 0.001 0.000 0.182 337 N C 0.313 175.850 175.510 0.046 0.000 1.088 337 N CA -0.165 52.946 53.050 0.101 0.000 0.879 337 N CB 0.707 39.246 38.487 0.086 0.000 0.983 337 N HN 0.048 nan 8.380 nan 0.000 0.471 338 M N 1.182 120.795 119.600 0.022 0.000 2.243 338 M HA 0.152 4.632 4.480 0.001 0.000 0.341 338 M C 0.970 177.245 176.300 -0.043 0.000 1.130 338 M CA -0.274 55.015 55.300 -0.018 0.000 1.162 338 M CB 0.759 33.333 32.600 -0.044 0.000 1.497 338 M HN 0.101 nan 8.290 nan 0.000 0.456 339 G N 1.791 110.565 108.800 -0.043 0.000 2.616 339 G HA2 0.327 4.288 3.960 0.001 0.000 0.268 339 G HA3 0.327 4.288 3.960 0.001 0.000 0.268 339 G C -0.899 173.947 174.900 -0.089 0.000 1.213 339 G CA -0.584 44.486 45.100 -0.051 0.000 0.926 339 G HN 0.741 nan 8.290 nan 0.000 0.523 340 E N -0.182 119.966 120.200 -0.086 0.000 2.191 340 E HA 0.276 4.626 4.350 0.001 0.000 0.274 340 E C 1.068 177.621 176.600 -0.079 0.000 0.948 340 E CA -0.684 55.650 56.400 -0.111 0.000 0.802 340 E CB 2.468 32.096 29.700 -0.120 0.000 1.137 340 E HN 0.300 nan 8.360 nan 0.000 0.397 341 L N 1.601 122.774 121.223 -0.083 0.000 2.013 341 L HA -0.307 4.034 4.340 0.001 0.000 0.212 341 L C 2.350 179.192 176.870 -0.047 0.000 1.073 341 L CA 1.816 56.620 54.840 -0.060 0.000 0.753 341 L CB -0.487 41.536 42.059 -0.061 0.000 0.890 341 L HN 0.724 nan 8.230 nan 0.000 0.432 342 A N -0.184 122.606 122.820 -0.050 0.000 1.940 342 A HA -0.195 4.126 4.320 0.001 0.000 0.219 342 A C 2.424 179.990 177.584 -0.030 0.000 1.176 342 A CA 1.761 53.776 52.037 -0.037 0.000 0.631 342 A CB -0.709 18.270 19.000 -0.036 0.000 0.814 342 A HN 0.443 nan 8.150 nan 0.000 0.446 343 A N -1.174 121.626 122.820 -0.033 0.000 2.172 343 A HA 0.103 4.424 4.320 0.001 0.000 0.216 343 A C 2.055 179.626 177.584 -0.022 0.000 1.154 343 A CA 1.618 53.640 52.037 -0.025 0.000 0.701 343 A CB -0.343 18.642 19.000 -0.026 0.000 0.789 343 A HN 0.401 nan 8.150 nan 0.000 0.465 344 S N -0.969 114.716 115.700 -0.025 0.000 2.523 344 S HA 0.111 4.582 4.470 0.001 0.000 0.217 344 S C 0.406 174.995 174.600 -0.019 0.000 0.996 344 S CA 0.153 58.340 58.200 -0.021 0.000 0.921 344 S CB -0.198 62.988 63.200 -0.023 0.000 0.829 344 S HN 0.792 nan 8.310 nan 0.000 0.495 345 N N 0.439 119.127 118.700 -0.020 0.000 2.829 345 N HA -0.140 4.600 4.740 0.001 0.000 0.250 345 N C -0.786 174.713 175.510 -0.018 0.000 1.090 345 N CA 0.357 53.397 53.050 -0.017 0.000 0.781 345 N CB -1.345 37.134 38.487 -0.014 0.000 1.124 345 N HN 0.382 nan 8.380 nan 0.000 0.559 346 I N 1.058 121.615 120.570 -0.022 0.000 2.396 346 I HA 0.339 4.510 4.170 0.001 0.000 0.292 346 I C 0.311 176.414 176.117 -0.023 0.000 0.999 346 I CA -0.771 60.516 61.300 -0.022 0.000 1.310 346 I CB 1.200 39.186 38.000 -0.024 0.000 1.404 346 I HN -0.219 nan 8.210 nan 0.000 0.496 347 V N 7.330 127.232 119.914 -0.020 0.000 2.483 347 V HA 0.508 4.629 4.120 0.001 0.000 0.297 347 V C -0.253 175.830 176.094 -0.018 0.000 1.027 347 V CA -0.584 61.704 62.300 -0.019 0.000 0.855 347 V CB 1.597 33.410 31.823 -0.016 0.000 0.995 347 V HN 0.471 nan 8.190 nan 0.000 0.424 348 L N 4.865 126.076 121.223 -0.020 0.000 2.381 348 L HA 0.664 5.005 4.340 0.001 0.000 0.268 348 L C -1.718 175.142 176.870 -0.016 0.000 0.997 348 L CA -1.632 53.197 54.840 -0.018 0.000 0.818 348 L CB 1.668 43.715 42.059 -0.020 0.000 1.310 348 L HN 0.504 nan 8.230 nan 0.000 0.416 349 P HA 0.000 nan 4.420 nan 0.000 0.216 349 P CA 0.000 63.093 63.100 -0.011 0.000 0.800 349 P CB 0.000 31.695 31.700 -0.009 0.000 0.726