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 2jg2_1_A DATA FIRST_RESID 22 DATA SEQUENCE RDLLSKFDGL IAERQKLLDS GVTDPFAIVM EQVKSPTEAV IRGKDTILLG DATA SEQUENCE TYNYMGMTFD PDVIAAGKEA LEKFGSGTNG SRMLNGTFHD HMEVEQALRD DATA SEQUENCE FYGTTGAIVF STGYMANLGI ISTLAGKGEY VILDADSHAS IYDGCQQGNA DATA SEQUENCE EIVRFRHNSV EDLDKRLGRL PKEPAKLVVL EGVYSMLGDI APLKEMVAVA DATA SEQUENCE KKHGAMVLVD EAHSMGFFGP NGRGVYEAQG LEGQIDFVVG TFSXSVGTVG DATA SEQUENCE GFVVSNHPKF EAVRLACRPY IFTASLPPSV VATATTSIRK LMTAHEKRER DATA SEQUENCE LWSNARALHG GLKAMGFRLG TETCDSAIVA VMLEDQEQAA MMWQALLDGG DATA SEQUENCE LYVNMARPPA TPAGTFLLRC SICAEHTPAQ IQTVLGMFQA AGRAVGVIG 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 22 R HA 0.000 nan 4.340 nan 0.000 0.208 22 R C 0.000 176.292 176.300 -0.013 0.000 0.893 22 R CA 0.000 56.092 56.100 -0.014 0.000 0.921 22 R CB 0.000 30.287 30.300 -0.022 0.000 0.687 23 D N 0.677 121.068 120.400 -0.015 0.000 2.958 23 D HA 0.238 4.884 4.640 0.010 0.000 0.306 23 D C 0.663 176.948 176.300 -0.025 0.000 1.226 23 D CA -0.870 53.123 54.000 -0.011 0.000 1.032 23 D CB 0.271 41.074 40.800 0.005 0.000 1.400 23 D HN 0.375 nan 8.370 nan 0.000 0.587 24 L N -0.898 120.319 121.223 -0.010 0.000 2.353 24 L HA 0.000 4.347 4.340 0.010 0.000 0.220 24 L C 1.531 178.376 176.870 -0.041 0.000 1.133 24 L CA 0.764 55.589 54.840 -0.025 0.000 0.798 24 L CB -0.406 41.663 42.059 0.017 0.000 0.922 24 L HN 0.248 nan 8.230 nan 0.000 0.445 25 L N -1.912 119.331 121.223 0.034 0.000 2.585 25 L HA 0.082 4.428 4.340 0.010 0.000 0.226 25 L C 2.304 179.185 176.870 0.019 0.000 1.113 25 L CA 0.469 55.400 54.840 0.151 0.000 0.876 25 L CB -0.034 42.188 42.059 0.272 0.000 1.072 25 L HN -0.015 nan 8.230 nan 0.000 0.468 26 S N 0.590 116.254 115.700 -0.060 0.000 2.419 26 S HA -0.208 4.268 4.470 0.010 0.000 0.233 26 S C 1.877 176.389 174.600 -0.145 0.000 1.016 26 S CA 1.364 59.526 58.200 -0.065 0.000 0.974 26 S CB -0.225 62.941 63.200 -0.056 0.000 0.786 26 S HN 0.585 nan 8.310 nan 0.000 0.492 27 K N 0.462 120.664 120.400 -0.331 0.000 2.442 27 K HA -0.037 4.289 4.320 0.010 0.000 0.198 27 K C 0.603 176.937 176.600 -0.444 0.000 1.044 27 K CA 1.133 57.161 56.287 -0.431 0.000 0.948 27 K CB -0.415 31.741 32.500 -0.573 0.000 0.762 27 K HN 0.310 nan 8.250 nan 0.000 0.472 28 F N 1.717 121.661 119.950 -0.010 0.000 2.727 28 F HA 0.155 4.688 4.527 0.010 0.000 0.302 28 F C 1.091 176.889 175.800 -0.003 0.000 1.097 28 F CA -0.458 57.536 58.000 -0.009 0.000 1.330 28 F CB 0.032 39.026 39.000 -0.010 0.000 1.084 28 F HN -0.045 nan 8.300 nan 0.000 0.578 29 D N 0.527 120.982 120.400 0.092 0.000 2.123 29 D HA -0.153 4.494 4.640 0.010 0.000 0.196 29 D C 2.532 178.867 176.300 0.058 0.000 0.992 29 D CA 1.563 55.602 54.000 0.065 0.000 0.833 29 D CB -0.636 40.179 40.800 0.025 0.000 0.954 29 D HN 0.344 nan 8.370 nan 0.000 0.455 30 G N 0.651 109.479 108.800 0.046 0.000 2.421 30 G HA2 -0.198 3.768 3.960 0.010 0.000 0.216 30 G HA3 -0.198 3.768 3.960 0.010 0.000 0.216 30 G C 1.797 176.733 174.900 0.060 0.000 1.171 30 G CA 0.313 45.437 45.100 0.040 0.000 0.775 30 G HN 0.259 nan 8.290 nan 0.000 0.543 31 L N 0.015 121.292 121.223 0.091 0.000 2.093 31 L HA 0.022 4.368 4.340 0.010 0.000 0.208 31 L C 2.839 179.760 176.870 0.085 0.000 1.085 31 L CA 0.534 55.431 54.840 0.096 0.000 0.755 31 L CB -0.298 41.836 42.059 0.126 0.000 0.904 31 L HN 0.201 nan 8.230 nan 0.000 0.435 32 I N -0.192 120.431 120.570 0.088 0.000 2.179 32 I HA -0.283 3.893 4.170 0.010 0.000 0.242 32 I C 2.787 178.935 176.117 0.052 0.000 1.088 32 I CA 1.219 62.560 61.300 0.067 0.000 1.357 32 I CB -0.432 37.610 38.000 0.070 0.000 1.051 32 I HN 0.192 nan 8.210 nan 0.000 0.409 33 A N 0.343 123.192 122.820 0.048 0.000 1.902 33 A HA -0.225 4.101 4.320 0.010 0.000 0.217 33 A C 2.202 179.806 177.584 0.033 0.000 1.181 33 A CA 1.704 53.762 52.037 0.035 0.000 0.623 33 A CB -0.567 18.450 19.000 0.029 0.000 0.818 33 A HN 0.440 nan 8.150 nan 0.000 0.443 34 E N -0.849 119.376 120.200 0.042 0.000 2.077 34 E HA -0.200 4.156 4.350 0.010 0.000 0.193 34 E C 2.299 178.923 176.600 0.040 0.000 0.989 34 E CA 1.179 57.604 56.400 0.041 0.000 0.800 34 E CB -0.172 29.560 29.700 0.054 0.000 0.746 34 E HN 0.631 nan 8.360 nan 0.000 0.452 35 R N 0.933 121.465 120.500 0.054 0.000 2.081 35 R HA -0.233 4.114 4.340 0.010 0.000 0.235 35 R C 2.370 178.682 176.300 0.021 0.000 1.131 35 R CA 1.733 57.862 56.100 0.048 0.000 0.960 35 R CB -0.054 30.289 30.300 0.072 0.000 0.856 35 R HN 0.008 nan 8.270 nan 0.000 0.436 36 Q N 1.118 120.932 119.800 0.024 0.000 2.124 36 Q HA -0.163 4.183 4.340 0.010 0.000 0.202 36 Q C 1.826 177.831 176.000 0.008 0.000 0.977 36 Q CA 1.902 57.715 55.803 0.016 0.000 0.850 36 Q CB -0.128 28.621 28.738 0.018 0.000 0.901 36 Q HN 0.304 nan 8.270 nan 0.000 0.429 37 K N -0.550 119.856 120.400 0.009 0.000 2.026 37 K HA -0.171 4.156 4.320 0.010 0.000 0.208 37 K C 1.965 178.561 176.600 -0.006 0.000 1.048 37 K CA 1.362 57.651 56.287 0.003 0.000 0.929 37 K CB -0.317 32.187 32.500 0.006 0.000 0.713 37 K HN 0.311 nan 8.250 nan 0.000 0.439 38 L N 1.693 122.907 121.223 -0.014 0.000 2.012 38 L HA -0.164 4.182 4.340 0.010 0.000 0.210 38 L C 2.008 178.860 176.870 -0.029 0.000 1.073 38 L CA 1.577 56.395 54.840 -0.036 0.000 0.748 38 L CB -0.390 41.627 42.059 -0.070 0.000 0.891 38 L HN 0.215 nan 8.230 nan 0.000 0.431 39 L N -0.716 120.495 121.223 -0.019 0.000 2.131 39 L HA -0.186 4.161 4.340 0.010 0.000 0.210 39 L C 2.011 178.880 176.870 -0.001 0.000 1.092 39 L CA 0.952 55.787 54.840 -0.007 0.000 0.759 39 L CB -0.819 41.240 42.059 0.000 0.000 0.903 39 L HN 0.267 nan 8.230 nan 0.000 0.435 40 D N -0.387 120.012 120.400 -0.002 0.000 2.263 40 D HA -0.144 4.502 4.640 0.010 0.000 0.208 40 D C 2.309 178.608 176.300 -0.002 0.000 0.971 40 D CA 1.449 55.449 54.000 -0.000 0.000 0.867 40 D CB -0.001 40.799 40.800 -0.001 0.000 0.929 40 D HN 0.358 nan 8.370 nan 0.000 0.492 41 S N -1.175 114.522 115.700 -0.004 0.000 2.522 41 S HA 0.151 4.628 4.470 0.010 0.000 0.227 41 S C 1.800 176.402 174.600 0.004 0.000 0.986 41 S CA 0.826 59.024 58.200 -0.004 0.000 0.929 41 S CB 0.245 63.440 63.200 -0.009 0.000 0.769 41 S HN 0.300 nan 8.310 nan 0.000 0.529 42 G N 0.122 108.927 108.800 0.008 0.000 2.176 42 G HA2 -0.228 3.738 3.960 0.010 0.000 0.232 42 G HA3 -0.228 3.738 3.960 0.010 0.000 0.232 42 G C 0.104 175.020 174.900 0.028 0.000 0.986 42 G CA -0.001 45.107 45.100 0.013 0.000 0.643 42 G HN 0.902 nan 8.290 nan 0.000 0.522 43 V N 1.749 121.688 119.914 0.041 0.000 2.775 43 V HA 0.569 4.695 4.120 0.010 0.000 0.299 43 V C 1.205 177.364 176.094 0.108 0.000 1.062 43 V CA 0.748 63.103 62.300 0.091 0.000 1.063 43 V CB 1.028 32.913 31.823 0.105 0.000 0.994 43 V HN 0.413 nan 8.190 nan 0.000 0.483 44 T N 4.850 119.511 114.554 0.179 0.000 2.934 44 T HA -0.017 4.339 4.350 0.010 0.000 0.306 44 T C -0.029 174.797 174.700 0.210 0.000 1.042 44 T CA 0.153 62.368 62.100 0.193 0.000 1.145 44 T CB 0.046 69.035 68.868 0.203 0.000 0.982 44 T HN 0.852 nan 8.240 nan 0.000 0.544 45 D N 4.037 124.498 120.400 0.102 0.000 2.363 45 D HA 0.068 4.714 4.640 0.010 0.000 0.263 45 D C -1.117 175.177 176.300 -0.011 0.000 1.258 45 D CA -2.104 51.891 54.000 -0.009 0.000 0.907 45 D CB 1.114 41.924 40.800 0.017 0.000 1.107 45 D HN 0.183 nan 8.370 nan 0.000 0.495 46 P HA -0.052 nan 4.420 nan 0.000 0.229 46 P C 0.690 177.923 177.300 -0.112 0.000 1.160 46 P CA 0.460 63.319 63.100 -0.402 0.000 0.777 46 P CB 0.039 31.064 31.700 -1.126 0.000 0.814 47 F N -0.225 119.719 119.950 -0.010 0.000 2.693 47 F HA 0.415 4.948 4.527 0.011 0.000 0.303 47 F C 1.707 177.523 175.800 0.026 0.000 1.097 47 F CA -0.646 57.355 58.000 0.002 0.000 1.330 47 F CB -0.683 38.302 39.000 -0.026 0.000 1.067 47 F HN -0.055 nan 8.300 nan 0.000 0.565 48 A N -0.297 122.631 122.820 0.180 0.000 2.605 48 A HA 0.345 4.671 4.320 0.010 0.000 0.292 48 A C 0.399 178.048 177.584 0.108 0.000 1.055 48 A CA -0.182 51.928 52.037 0.123 0.000 0.969 48 A CB -0.186 18.869 19.000 0.092 0.000 1.236 48 A HN -0.020 nan 8.150 nan 0.000 0.534 49 I N 1.474 122.129 120.570 0.141 0.000 2.618 49 I HA 0.092 4.268 4.170 0.010 0.000 0.284 49 I C -0.229 175.908 176.117 0.033 0.000 1.146 49 I CA 0.583 61.949 61.300 0.110 0.000 1.425 49 I CB 0.977 39.075 38.000 0.164 0.000 1.383 49 I HN -0.025 nan 8.210 nan 0.000 0.562 50 V N 7.342 127.260 119.914 0.007 0.000 2.409 50 V HA 0.305 4.431 4.120 0.010 0.000 0.291 50 V C 0.318 176.387 176.094 -0.041 0.000 1.020 50 V CA -0.827 61.464 62.300 -0.014 0.000 0.848 50 V CB 1.792 33.615 31.823 0.000 0.000 0.990 50 V HN 0.518 nan 8.190 nan 0.000 0.430 51 M N 3.855 123.421 119.600 -0.058 0.000 2.383 51 M HA 0.289 4.775 4.480 0.010 0.000 0.337 51 M C 1.122 177.407 176.300 -0.026 0.000 1.422 51 M CA 0.064 55.328 55.300 -0.060 0.000 1.333 51 M CB 0.210 32.767 32.600 -0.070 0.000 1.488 51 M HN 0.605 nan 8.290 nan 0.000 0.454 52 E N 1.901 122.088 120.200 -0.021 0.000 2.106 52 E HA -0.047 4.309 4.350 0.010 0.000 0.192 52 E C 0.071 176.671 176.600 -0.000 0.000 0.984 52 E CA 1.122 57.517 56.400 -0.009 0.000 0.806 52 E CB 0.407 30.101 29.700 -0.009 0.000 0.750 52 E HN 0.672 nan 8.360 nan 0.000 0.458 53 Q N -0.579 119.220 119.800 -0.001 0.000 2.389 53 Q HA 0.505 4.852 4.340 0.010 0.000 0.277 53 Q C -1.324 174.686 176.000 0.017 0.000 1.082 53 Q CA -0.556 55.255 55.803 0.014 0.000 0.810 53 Q CB 3.313 32.055 28.738 0.006 0.000 1.374 53 Q HN -0.181 nan 8.270 nan 0.000 0.422 54 V N 2.504 122.453 119.914 0.057 0.000 2.409 54 V HA 0.201 4.327 4.120 0.010 0.000 0.290 54 V C 0.240 176.363 176.094 0.049 0.000 1.017 54 V CA -0.490 61.854 62.300 0.074 0.000 0.841 54 V CB 1.328 33.252 31.823 0.168 0.000 1.003 54 V HN 0.735 nan 8.190 nan 0.000 0.426 55 K N 2.278 122.619 120.400 -0.098 0.000 2.186 55 K HA 0.150 4.477 4.320 0.010 0.000 0.202 55 K C 0.754 177.011 176.600 -0.573 0.000 1.052 55 K CA 1.052 57.217 56.287 -0.204 0.000 0.965 55 K CB 0.362 32.777 32.500 -0.142 0.000 0.746 55 K HN 0.782 nan 8.250 nan 0.000 0.457 56 S N -1.695 113.594 115.700 -0.686 0.000 2.655 56 S HA 0.204 4.680 4.470 0.010 0.000 0.266 56 S C -2.757 171.539 174.600 -0.505 0.000 1.149 56 S CA -1.112 56.495 58.200 -0.989 0.000 0.818 56 S CB 1.358 64.257 63.200 -0.501 0.000 1.130 56 S HN -0.298 nan 8.310 nan 0.000 0.476 57 P HA 0.023 nan 4.420 nan 0.000 0.223 57 P C 1.106 178.329 177.300 -0.129 0.000 1.144 57 P CA 1.907 64.973 63.100 -0.057 0.000 0.783 57 P CB -0.189 31.493 31.700 -0.030 0.000 0.771 58 T N -5.706 108.738 114.554 -0.184 0.000 3.040 58 T HA 0.271 4.627 4.350 0.010 0.000 0.266 58 T C 0.206 174.879 174.700 -0.045 0.000 1.005 58 T CA -0.275 61.732 62.100 -0.156 0.000 0.906 58 T CB -0.035 68.693 68.868 -0.234 0.000 1.082 58 T HN 0.003 nan 8.240 nan 0.000 0.531 59 E N 0.428 120.579 120.200 -0.081 0.000 2.275 59 E HA 0.741 5.097 4.350 0.010 0.000 0.270 59 E C -1.126 175.439 176.600 -0.059 0.000 0.882 59 E CA -0.963 55.403 56.400 -0.056 0.000 0.758 59 E CB 2.356 32.009 29.700 -0.079 0.000 1.195 59 E HN 0.392 nan 8.360 nan 0.000 0.419 60 A N 1.717 124.515 122.820 -0.036 0.000 2.569 60 A HA 0.740 5.067 4.320 0.010 0.000 0.290 60 A C -1.342 176.223 177.584 -0.032 0.000 1.136 60 A CA -0.653 51.363 52.037 -0.035 0.000 0.710 60 A CB 1.549 20.521 19.000 -0.046 0.000 1.303 60 A HN 0.312 nan 8.150 nan 0.000 0.413 61 V N 1.349 121.245 119.914 -0.029 0.000 2.357 61 V HA 0.466 4.593 4.120 0.010 0.000 0.284 61 V C -0.687 175.388 176.094 -0.032 0.000 1.018 61 V CA 0.019 62.303 62.300 -0.027 0.000 0.841 61 V CB 0.679 32.491 31.823 -0.019 0.000 0.991 61 V HN 0.591 nan 8.190 nan 0.000 0.437 62 I N 5.085 125.635 120.570 -0.034 0.000 2.436 62 I HA 0.522 4.698 4.170 0.010 0.000 0.289 62 I C 0.513 176.612 176.117 -0.029 0.000 1.010 62 I CA -0.881 60.397 61.300 -0.036 0.000 1.098 62 I CB 1.727 39.700 38.000 -0.044 0.000 1.266 62 I HN 0.595 nan 8.210 nan 0.000 0.434 63 R N 3.890 124.378 120.500 -0.020 0.000 3.525 63 R HA -0.209 4.137 4.340 0.010 0.000 0.276 63 R C 0.972 177.260 176.300 -0.021 0.000 1.116 63 R CA 0.627 56.716 56.100 -0.018 0.000 0.745 63 R CB -1.930 28.356 30.300 -0.024 0.000 1.185 63 R HN 1.204 nan 8.270 nan 0.000 0.454 64 G N -0.625 108.164 108.800 -0.019 0.000 2.184 64 G HA2 -0.385 3.581 3.960 0.010 0.000 0.264 64 G HA3 -0.385 3.581 3.960 0.010 0.000 0.264 64 G C -0.022 174.866 174.900 -0.021 0.000 0.975 64 G CA 0.903 45.993 45.100 -0.017 0.000 0.642 64 G HN 0.390 nan 8.290 nan 0.000 0.536 65 K N 0.928 121.312 120.400 -0.026 0.000 2.244 65 K HA 0.431 4.757 4.320 0.010 0.000 0.260 65 K C -0.913 175.670 176.600 -0.029 0.000 0.951 65 K CA -1.036 55.233 56.287 -0.030 0.000 0.826 65 K CB 1.357 33.833 32.500 -0.039 0.000 1.108 65 K HN 0.040 nan 8.250 nan 0.000 0.433 66 D N 2.192 122.576 120.400 -0.026 0.000 2.458 66 D HA 0.064 4.711 4.640 0.010 0.000 0.243 66 D C -0.428 175.859 176.300 -0.022 0.000 1.146 66 D CA 0.686 54.672 54.000 -0.024 0.000 0.877 66 D CB 0.941 41.728 40.800 -0.021 0.000 1.176 66 D HN 0.332 nan 8.370 nan 0.000 0.461 67 T N 2.264 116.808 114.554 -0.016 0.000 2.916 67 T HA 0.399 4.755 4.350 0.010 0.000 0.298 67 T C 0.486 175.197 174.700 0.019 0.000 1.031 67 T CA -0.622 61.475 62.100 -0.004 0.000 0.993 67 T CB 1.133 70.000 68.868 -0.002 0.000 1.045 67 T HN 0.142 nan 8.240 nan 0.000 0.454 68 I N 3.023 123.615 120.570 0.037 0.000 2.496 68 I HA 0.216 4.392 4.170 0.010 0.000 0.285 68 I C -0.028 176.168 176.117 0.131 0.000 1.080 68 I CA -0.426 60.922 61.300 0.080 0.000 1.404 68 I CB 0.544 38.593 38.000 0.082 0.000 1.403 68 I HN 0.348 nan 8.210 nan 0.000 0.539 69 L N 7.293 128.613 121.223 0.161 0.000 2.290 69 L HA 0.235 4.581 4.340 0.010 0.000 0.284 69 L C 0.123 177.177 176.870 0.306 0.000 1.078 69 L CA -0.137 54.829 54.840 0.210 0.000 0.815 69 L CB 1.112 43.234 42.059 0.106 0.000 1.162 69 L HN 0.546 nan 8.230 nan 0.000 0.435 70 L N 3.058 124.453 121.223 0.285 0.000 3.483 70 L HA 0.409 4.755 4.340 0.010 0.000 0.327 70 L C 0.492 177.467 176.870 0.175 0.000 1.318 70 L CA 0.304 55.275 54.840 0.218 0.000 0.979 70 L CB 0.845 42.972 42.059 0.113 0.000 1.404 70 L HN 0.551 nan 8.230 nan 0.000 0.615 71 G N -0.473 108.474 108.800 0.246 0.000 4.803 71 G HA2 0.391 4.358 3.960 0.010 0.000 0.266 71 G HA3 0.391 4.358 3.960 0.010 0.000 0.266 71 G C -0.078 174.870 174.900 0.079 0.000 1.111 71 G CA 0.510 45.715 45.100 0.175 0.000 0.874 71 G HN 0.286 nan 8.290 nan 0.000 0.555 72 T N -2.987 111.551 114.554 -0.026 0.000 2.930 72 T HA 0.523 4.879 4.350 0.010 0.000 0.290 72 T C -0.151 174.370 174.700 -0.299 0.000 1.052 72 T CA -0.755 61.240 62.100 -0.174 0.000 1.017 72 T CB 1.833 70.667 68.868 -0.056 0.000 1.137 72 T HN 0.004 nan 8.240 nan 0.000 0.511 73 Y N 0.882 121.084 120.300 -0.164 0.000 2.718 73 Y HA 0.394 4.951 4.550 0.010 0.000 0.322 73 Y C 1.278 176.880 175.900 -0.498 0.000 1.122 73 Y CA -1.249 56.541 58.100 -0.517 0.000 1.348 73 Y CB -0.624 37.661 38.460 -0.291 0.000 1.174 73 Y HN 0.587 nan 8.280 nan 0.000 0.523 74 N N 0.166 118.777 118.700 -0.147 0.000 3.259 74 N HA -0.038 4.708 4.740 0.010 0.000 0.308 74 N C 0.654 176.175 175.510 0.018 0.000 1.334 74 N CA 0.125 53.159 53.050 -0.026 0.000 1.202 74 N CB -0.483 38.006 38.487 0.004 0.000 1.485 74 N HN 0.229 nan 8.380 nan 0.000 0.549 75 Y N -0.024 120.339 120.300 0.106 0.000 2.193 75 Y HA -0.126 4.430 4.550 0.010 0.000 0.285 75 Y C 1.761 177.590 175.900 -0.117 0.000 1.166 75 Y CA 1.137 59.208 58.100 -0.047 0.000 1.181 75 Y CB 0.055 38.461 38.460 -0.090 0.000 0.976 75 Y HN 0.345 nan 8.280 nan 0.000 0.520 76 M N -1.049 118.641 119.600 0.149 0.000 2.404 76 M HA 0.337 4.824 4.480 0.010 0.000 0.271 76 M C 1.299 177.636 176.300 0.062 0.000 1.128 76 M CA 0.564 55.915 55.300 0.085 0.000 0.982 76 M CB -0.398 32.288 32.600 0.144 0.000 1.445 76 M HN 0.368 nan 8.290 nan 0.000 0.495 77 G N 1.550 110.381 108.800 0.051 0.000 2.258 77 G HA2 -0.271 3.695 3.960 0.010 0.000 0.274 77 G HA3 -0.271 3.695 3.960 0.010 0.000 0.274 77 G C 0.797 175.744 174.900 0.079 0.000 1.021 77 G CA 0.348 45.476 45.100 0.046 0.000 0.798 77 G HN 0.356 nan 8.290 nan 0.000 0.507 78 M N 0.551 120.196 119.600 0.075 0.000 2.476 78 M HA -0.019 4.467 4.480 0.010 0.000 0.262 78 M C 2.697 179.023 176.300 0.043 0.000 1.079 78 M CA 1.919 57.254 55.300 0.057 0.000 1.104 78 M CB -1.559 31.066 32.600 0.042 0.000 1.409 78 M HN 0.591 nan 8.290 nan 0.000 0.467 79 T N -2.405 112.184 114.554 0.057 0.000 2.929 79 T HA -0.100 4.256 4.350 0.010 0.000 0.271 79 T C 1.224 175.820 174.700 -0.174 0.000 1.085 79 T CA 0.949 63.024 62.100 -0.042 0.000 1.125 79 T CB -0.497 68.355 68.868 -0.027 0.000 0.874 79 T HN 0.301 nan 8.240 nan 0.000 0.494 80 F N 1.219 121.162 119.950 -0.011 0.000 2.683 80 F HA 0.362 4.895 4.527 0.011 0.000 0.306 80 F C 0.833 176.629 175.800 -0.007 0.000 1.102 80 F CA -1.277 56.717 58.000 -0.010 0.000 1.244 80 F CB 0.374 39.365 39.000 -0.015 0.000 1.029 80 F HN 0.153 nan 8.300 nan 0.000 0.545 81 D N 3.258 123.721 120.400 0.106 0.000 2.458 81 D HA -0.020 4.626 4.640 0.010 0.000 0.243 81 D C -1.554 174.773 176.300 0.045 0.000 1.146 81 D CA -1.088 52.953 54.000 0.067 0.000 0.877 81 D CB 1.645 42.469 40.800 0.039 0.000 1.176 81 D HN 0.049 nan 8.370 nan 0.000 0.461 82 P HA -0.098 nan 4.420 nan 0.000 0.219 82 P C 0.663 177.975 177.300 0.019 0.000 1.150 82 P CA 0.730 63.852 63.100 0.037 0.000 0.814 82 P CB 0.472 32.196 31.700 0.039 0.000 0.787 83 D N -0.161 120.248 120.400 0.016 0.000 2.144 83 D HA -0.075 4.572 4.640 0.010 0.000 0.200 83 D C 2.136 178.434 176.300 -0.004 0.000 0.978 83 D CA 0.891 54.896 54.000 0.008 0.000 0.833 83 D CB -0.422 40.383 40.800 0.009 0.000 0.961 83 D HN 0.012 nan 8.370 nan 0.000 0.470 84 V N 1.887 121.794 119.914 -0.012 0.000 2.295 84 V HA -0.209 3.917 4.120 0.010 0.000 0.246 84 V C 2.513 178.583 176.094 -0.039 0.000 1.049 84 V CA 0.989 63.269 62.300 -0.034 0.000 1.024 84 V CB -0.223 31.575 31.823 -0.041 0.000 0.648 84 V HN 0.155 nan 8.190 nan 0.000 0.447 85 I N 0.680 121.227 120.570 -0.038 0.000 2.226 85 I HA -0.204 3.972 4.170 0.010 0.000 0.245 85 I C 2.687 178.792 176.117 -0.021 0.000 1.100 85 I CA 1.962 63.234 61.300 -0.046 0.000 1.374 85 I CB -1.665 36.307 38.000 -0.045 0.000 1.057 85 I HN 0.311 nan 8.210 nan 0.000 0.413 86 A N 0.796 123.613 122.820 -0.005 0.000 1.933 86 A HA -0.091 4.235 4.320 0.010 0.000 0.218 86 A C 2.568 180.158 177.584 0.010 0.000 1.175 86 A CA 1.840 53.881 52.037 0.006 0.000 0.628 86 A CB -0.722 18.285 19.000 0.012 0.000 0.814 86 A HN 0.407 nan 8.150 nan 0.000 0.444 87 A N -0.454 122.368 122.820 0.003 0.000 1.933 87 A HA 0.121 4.448 4.320 0.010 0.000 0.218 87 A C 2.377 179.968 177.584 0.012 0.000 1.175 87 A CA 1.909 53.952 52.037 0.009 0.000 0.628 87 A CB -1.295 17.700 19.000 -0.009 0.000 0.814 87 A HN 0.692 nan 8.150 nan 0.000 0.444 88 G N -0.336 108.459 108.800 -0.008 0.000 2.402 88 G HA2 -0.202 3.764 3.960 0.010 0.000 0.216 88 G HA3 -0.202 3.764 3.960 0.010 0.000 0.216 88 G C 1.687 176.596 174.900 0.016 0.000 1.162 88 G CA 1.034 46.130 45.100 -0.007 0.000 0.777 88 G HN 0.568 nan 8.290 nan 0.000 0.539 89 K N 0.181 120.588 120.400 0.012 0.000 2.057 89 K HA -0.050 4.277 4.320 0.010 0.000 0.206 89 K C 2.350 178.975 176.600 0.042 0.000 1.050 89 K CA 1.167 57.467 56.287 0.022 0.000 0.935 89 K CB -0.153 32.355 32.500 0.013 0.000 0.715 89 K HN 0.434 nan 8.250 nan 0.000 0.439 90 E N 0.865 121.094 120.200 0.048 0.000 2.110 90 E HA -0.197 4.159 4.350 0.010 0.000 0.193 90 E C 1.887 178.560 176.600 0.121 0.000 0.988 90 E CA 1.044 57.484 56.400 0.068 0.000 0.804 90 E CB -0.001 29.738 29.700 0.066 0.000 0.745 90 E HN 0.313 nan 8.360 nan 0.000 0.458 91 A N 0.940 123.843 122.820 0.138 0.000 1.898 91 A HA -0.098 4.228 4.320 0.010 0.000 0.216 91 A C 2.183 179.905 177.584 0.230 0.000 1.181 91 A CA 0.832 53.008 52.037 0.231 0.000 0.620 91 A CB -0.565 18.516 19.000 0.135 0.000 0.819 91 A HN 0.294 nan 8.150 nan 0.000 0.442 92 L N -0.698 120.605 121.223 0.133 0.000 2.012 92 L HA -0.235 4.111 4.340 0.010 0.000 0.210 92 L C 2.687 179.618 176.870 0.102 0.000 1.073 92 L CA 1.937 56.844 54.840 0.112 0.000 0.748 92 L CB -0.386 41.712 42.059 0.065 0.000 0.891 92 L HN 0.538 nan 8.230 nan 0.000 0.431 93 E N 0.463 120.708 120.200 0.076 0.000 2.072 93 E HA -0.207 4.150 4.350 0.010 0.000 0.191 93 E C 2.050 178.657 176.600 0.011 0.000 0.985 93 E CA 1.563 57.986 56.400 0.038 0.000 0.801 93 E CB 0.083 29.797 29.700 0.023 0.000 0.750 93 E HN 0.294 nan 8.360 nan 0.000 0.452 94 K N -1.521 118.893 120.400 0.024 0.000 2.211 94 K HA 0.058 4.385 4.320 0.010 0.000 0.201 94 K C 1.034 177.441 176.600 -0.321 0.000 1.052 94 K CA 0.790 56.986 56.287 -0.153 0.000 0.973 94 K CB 0.170 32.577 32.500 -0.156 0.000 0.766 94 K HN 0.156 nan 8.250 nan 0.000 0.466 95 F N -0.049 119.951 119.950 0.083 0.000 2.767 95 F HA 0.250 4.784 4.527 0.010 0.000 0.323 95 F C 0.899 176.817 175.800 0.198 0.000 1.091 95 F CA 0.103 58.192 58.000 0.149 0.000 1.192 95 F CB 1.367 40.541 39.000 0.291 0.000 1.056 95 F HN 0.090 nan 8.300 nan 0.000 0.571 96 G N 0.789 109.748 108.800 0.265 0.000 2.728 96 G HA2 -0.243 3.723 3.960 0.010 0.000 0.294 96 G HA3 -0.243 3.723 3.960 0.010 0.000 0.294 96 G C 0.753 175.764 174.900 0.185 0.000 1.342 96 G CA -0.135 45.082 45.100 0.194 0.000 0.866 96 G HN 0.398 nan 8.290 nan 0.000 0.534 97 S N -0.804 114.973 115.700 0.127 0.000 2.527 97 S HA 0.517 4.993 4.470 0.010 0.000 0.222 97 S C 1.252 175.894 174.600 0.070 0.000 0.985 97 S CA 1.359 59.611 58.200 0.086 0.000 0.921 97 S CB 0.307 63.542 63.200 0.058 0.000 0.772 97 S HN 2.448 nan 8.310 nan 0.000 0.529 98 G N -0.047 108.805 108.800 0.086 0.000 2.559 98 G HA2 0.430 4.396 3.960 0.010 0.000 0.291 98 G HA3 0.430 4.396 3.960 0.010 0.000 0.291 98 G C 0.095 174.991 174.900 -0.006 0.000 1.424 98 G CA 0.047 45.158 45.100 0.019 0.000 0.786 98 G HN 0.239 nan 8.290 nan 0.000 0.485 99 T N -2.776 111.686 114.554 -0.154 0.000 2.990 99 T HA 0.130 4.487 4.350 0.010 0.000 0.249 99 T C 0.934 175.611 174.700 -0.039 0.000 1.039 99 T CA 1.048 62.974 62.100 -0.290 0.000 1.036 99 T CB -0.215 68.252 68.868 -0.669 0.000 0.994 99 T HN 0.968 nan 8.240 nan 0.000 0.489 100 N N 1.204 119.884 118.700 -0.034 0.000 2.735 100 N HA -0.046 4.700 4.740 0.010 0.000 0.248 100 N C 0.118 175.618 175.510 -0.016 0.000 1.083 100 N CA 0.705 53.754 53.050 -0.001 0.000 0.703 100 N CB -1.438 37.075 38.487 0.043 0.000 1.005 100 N HN 0.978 nan 8.380 nan 0.000 0.550 101 G N -1.981 106.777 108.800 -0.069 0.000 2.489 101 G HA2 0.486 4.452 3.960 0.010 0.000 0.291 101 G HA3 0.486 4.452 3.960 0.010 0.000 0.291 101 G C -1.047 173.763 174.900 -0.150 0.000 1.487 101 G CA -0.209 44.844 45.100 -0.079 0.000 0.795 101 G HN 0.217 nan 8.290 nan 0.000 0.513 102 S N -0.770 114.835 115.700 -0.157 0.000 2.584 102 S HA 0.232 4.709 4.470 0.010 0.000 0.270 102 S C 1.729 176.153 174.600 -0.292 0.000 1.346 102 S CA -0.326 57.725 58.200 -0.247 0.000 1.018 102 S CB 0.684 63.736 63.200 -0.248 0.000 0.899 102 S HN 0.524 nan 8.310 nan 0.000 0.542 103 R N 2.024 122.268 120.500 -0.428 0.000 2.200 103 R HA -0.018 4.329 4.340 0.010 0.000 0.234 103 R C 1.451 177.609 176.300 -0.237 0.000 1.127 103 R CA 1.109 56.974 56.100 -0.392 0.000 0.989 103 R CB -0.454 29.489 30.300 -0.595 0.000 0.869 103 R HN 0.652 nan 8.270 nan 0.000 0.459 104 M N -0.389 119.065 119.600 -0.243 0.000 2.561 104 M HA 0.132 4.618 4.480 0.010 0.000 0.238 104 M C 1.387 177.626 176.300 -0.102 0.000 1.131 104 M CA 0.532 55.751 55.300 -0.135 0.000 1.046 104 M CB -0.086 32.418 32.600 -0.159 0.000 1.532 104 M HN 0.039 nan 8.290 nan 0.000 0.497 105 L N -0.076 121.082 121.223 -0.108 0.000 2.960 105 L HA 0.197 4.544 4.340 0.010 0.000 0.214 105 L C 1.450 178.300 176.870 -0.034 0.000 1.481 105 L CA -0.096 54.706 54.840 -0.062 0.000 2.561 105 L CB -0.292 41.730 42.059 -0.061 0.000 2.413 105 L HN 0.157 nan 8.230 nan 0.000 0.875 106 N N 0.112 118.801 118.700 -0.018 0.000 2.230 106 N HA 0.022 4.768 4.740 0.010 0.000 0.202 106 N C 0.907 176.470 175.510 0.089 0.000 1.119 106 N CA 0.662 53.739 53.050 0.046 0.000 0.851 106 N CB 0.677 39.202 38.487 0.063 0.000 0.990 106 N HN 0.458 nan 8.380 nan 0.000 0.497 107 G N -0.092 108.671 108.800 -0.062 0.000 3.284 107 G HA2 0.063 4.029 3.960 0.010 0.000 0.236 107 G HA3 0.063 4.029 3.960 0.010 0.000 0.236 107 G C -0.229 174.400 174.900 -0.453 0.000 1.158 107 G CA -0.081 44.873 45.100 -0.242 0.000 0.774 107 G HN 0.175 nan 8.290 nan 0.000 0.545 108 T N 2.181 116.642 114.554 -0.155 0.000 2.781 108 T HA 0.516 4.872 4.350 0.010 0.000 0.305 108 T C -0.808 174.050 174.700 0.264 0.000 1.001 108 T CA -0.402 61.605 62.100 -0.155 0.000 0.950 108 T CB 0.728 69.570 68.868 -0.044 0.000 0.955 108 T HN -0.017 nan 8.240 nan 0.000 0.471 109 F N 1.638 121.622 119.950 0.056 0.000 2.403 109 F HA 0.375 4.908 4.527 0.010 0.000 0.326 109 F C 2.084 177.943 175.800 0.098 0.000 1.099 109 F CA -1.868 56.207 58.000 0.125 0.000 1.036 109 F CB 0.154 39.176 39.000 0.037 0.000 1.336 109 F HN 0.605 nan 8.300 nan 0.000 0.497 110 H N 0.566 119.689 119.070 0.090 0.000 2.292 110 H HA -0.202 4.360 4.556 0.010 0.000 0.292 110 H C 0.990 176.284 175.328 -0.056 0.000 1.100 110 H CA 2.601 58.650 56.048 0.001 0.000 1.238 110 H CB 0.115 29.872 29.762 -0.008 0.000 1.355 110 H HN 0.494 nan 8.280 nan 0.000 0.484 111 D N -0.607 119.644 120.400 -0.248 0.000 2.269 111 D HA -0.087 4.560 4.640 0.010 0.000 0.208 111 D C 1.963 178.062 176.300 -0.336 0.000 0.963 111 D CA 0.766 54.559 54.000 -0.344 0.000 0.864 111 D CB -0.246 40.348 40.800 -0.342 0.000 0.936 111 D HN 0.635 nan 8.370 nan 0.000 0.505 112 H N -0.102 118.898 119.070 -0.116 0.000 2.389 112 H HA 0.023 4.587 4.556 0.012 0.000 0.299 112 H C 2.116 177.417 175.328 -0.046 0.000 1.081 112 H CA 0.816 56.830 56.048 -0.057 0.000 1.345 112 H CB 0.034 29.769 29.762 -0.045 0.000 1.393 112 H HN 0.027 nan 8.280 nan 0.000 0.520 113 M N 0.394 120.016 119.600 0.037 0.000 2.175 113 M HA -0.110 4.376 4.480 0.010 0.000 0.264 113 M C 1.785 178.042 176.300 -0.071 0.000 1.063 113 M CA 1.156 56.452 55.300 -0.006 0.000 1.119 113 M CB -0.408 32.184 32.600 -0.015 0.000 1.377 113 M HN 0.308 nan 8.290 nan 0.000 0.415 114 E N -0.039 120.051 120.200 -0.182 0.000 2.077 114 E HA -0.130 4.226 4.350 0.010 0.000 0.193 114 E C 2.263 178.803 176.600 -0.101 0.000 0.989 114 E CA 1.053 57.346 56.400 -0.178 0.000 0.800 114 E CB -0.658 28.880 29.700 -0.270 0.000 0.746 114 E HN 0.320 nan 8.360 nan 0.000 0.452 115 V N 1.308 121.165 119.914 -0.094 0.000 2.548 115 V HA -0.205 3.921 4.120 0.010 0.000 0.249 115 V C 1.868 177.974 176.094 0.020 0.000 1.055 115 V CA 1.717 63.980 62.300 -0.061 0.000 1.065 115 V CB -0.142 31.647 31.823 -0.058 0.000 0.681 115 V HN 0.203 nan 8.190 nan 0.000 0.462 116 E N -0.723 119.511 120.200 0.056 0.000 2.106 116 E HA -0.265 4.091 4.350 0.010 0.000 0.192 116 E C 2.169 178.807 176.600 0.062 0.000 0.984 116 E CA 1.259 57.710 56.400 0.085 0.000 0.806 116 E CB -0.055 29.705 29.700 0.099 0.000 0.750 116 E HN 0.537 nan 8.360 nan 0.000 0.458 117 Q N 0.701 120.520 119.800 0.032 0.000 2.119 117 Q HA -0.075 4.271 4.340 0.010 0.000 0.201 117 Q C 1.890 177.910 176.000 0.033 0.000 0.972 117 Q CA 1.583 57.405 55.803 0.032 0.000 0.847 117 Q CB -0.249 28.497 28.738 0.012 0.000 0.903 117 Q HN 0.245 nan 8.270 nan 0.000 0.433 118 A N 0.015 122.839 122.820 0.006 0.000 1.933 118 A HA -0.145 4.181 4.320 0.010 0.000 0.218 118 A C 2.070 179.681 177.584 0.045 0.000 1.175 118 A CA 1.395 53.435 52.037 0.006 0.000 0.628 118 A CB -0.731 18.239 19.000 -0.051 0.000 0.814 118 A HN 0.448 nan 8.150 nan 0.000 0.444 119 L N -1.153 120.087 121.223 0.029 0.000 2.056 119 L HA -0.173 4.173 4.340 0.010 0.000 0.207 119 L C 2.864 179.863 176.870 0.215 0.000 1.078 119 L CA 1.295 56.178 54.840 0.073 0.000 0.749 119 L CB -0.444 41.588 42.059 -0.044 0.000 0.901 119 L HN 0.354 nan 8.230 nan 0.000 0.433 120 R N -0.019 120.572 120.500 0.151 0.000 2.083 120 R HA -0.182 4.164 4.340 0.010 0.000 0.237 120 R C 1.874 178.258 176.300 0.140 0.000 1.137 120 R CA 1.753 57.944 56.100 0.152 0.000 0.951 120 R CB -0.454 29.910 30.300 0.107 0.000 0.851 120 R HN 0.363 nan 8.270 nan 0.000 0.434 121 D N -0.054 120.408 120.400 0.104 0.000 2.144 121 D HA -0.143 4.504 4.640 0.010 0.000 0.200 121 D C 1.537 177.865 176.300 0.047 0.000 0.978 121 D CA 0.889 54.928 54.000 0.064 0.000 0.833 121 D CB -0.260 40.566 40.800 0.043 0.000 0.961 121 D HN 0.095 nan 8.370 nan 0.000 0.470 122 F N -0.118 119.784 119.950 -0.080 0.000 2.134 122 F HA -0.214 4.319 4.527 0.010 0.000 0.299 122 F C 1.594 177.219 175.800 -0.291 0.000 1.097 122 F CA 1.351 59.215 58.000 -0.228 0.000 1.264 122 F CB -0.041 38.744 39.000 -0.359 0.000 1.001 122 F HN -0.055 nan 8.300 nan 0.000 0.479 123 Y N -0.006 120.444 120.300 0.251 0.000 2.462 123 Y HA 0.304 4.860 4.550 0.011 0.000 0.261 123 Y C 1.608 177.572 175.900 0.107 0.000 1.146 123 Y CA 0.228 58.457 58.100 0.215 0.000 1.283 123 Y CB -0.061 38.561 38.460 0.270 0.000 1.090 123 Y HN 0.109 nan 8.280 nan 0.000 0.526 124 G N 1.858 110.754 108.800 0.159 0.000 2.295 124 G HA2 -0.263 3.704 3.960 0.010 0.000 0.287 124 G HA3 -0.263 3.704 3.960 0.010 0.000 0.287 124 G C 0.081 175.047 174.900 0.110 0.000 1.055 124 G CA 0.547 45.706 45.100 0.099 0.000 0.922 124 G HN 0.432 nan 8.290 nan 0.000 0.503 125 T N -3.871 110.762 114.554 0.131 0.000 2.932 125 T HA 0.714 5.071 4.350 0.010 0.000 0.289 125 T C 1.425 176.172 174.700 0.078 0.000 1.039 125 T CA 0.534 62.685 62.100 0.085 0.000 1.024 125 T CB 1.807 70.718 68.868 0.070 0.000 1.090 125 T HN 0.823 nan 8.240 nan 0.000 0.496 126 T N -1.470 113.120 114.554 0.059 0.000 3.043 126 T HA 0.303 4.659 4.350 0.010 0.000 0.263 126 T C 1.050 175.822 174.700 0.120 0.000 1.094 126 T CA 0.298 62.444 62.100 0.076 0.000 1.127 126 T CB -0.398 68.508 68.868 0.063 0.000 0.905 126 T HN 1.012 nan 8.240 nan 0.000 0.490 127 G N 0.149 109.032 108.800 0.139 0.000 2.416 127 G HA2 0.685 4.651 3.960 0.010 0.000 0.329 127 G HA3 0.685 4.651 3.960 0.010 0.000 0.329 127 G C -1.225 173.860 174.900 0.307 0.000 1.173 127 G CA -0.663 44.617 45.100 0.299 0.000 0.929 127 G HN 0.663 nan 8.290 nan 0.000 0.475 128 A N 1.680 124.734 122.820 0.390 0.000 2.491 128 A HA 0.681 5.007 4.320 0.010 0.000 0.293 128 A C -1.083 176.671 177.584 0.282 0.000 1.047 128 A CA -0.449 51.798 52.037 0.351 0.000 0.735 128 A CB 0.922 20.046 19.000 0.205 0.000 1.281 128 A HN 0.663 nan 8.150 nan 0.000 0.398 129 I N 2.791 123.549 120.570 0.313 0.000 2.447 129 I HA 0.397 4.573 4.170 0.010 0.000 0.287 129 I C -0.586 175.629 176.117 0.163 0.000 1.023 129 I CA -0.975 60.345 61.300 0.033 0.000 1.083 129 I CB 2.000 39.824 38.000 -0.292 0.000 1.245 129 I HN 0.354 nan 8.210 nan 0.000 0.434 130 V N 6.719 126.707 119.914 0.122 0.000 2.481 130 V HA 0.444 4.570 4.120 0.010 0.000 0.286 130 V C -0.286 175.854 176.094 0.076 0.000 1.042 130 V CA -0.202 62.214 62.300 0.193 0.000 0.928 130 V CB 1.535 33.494 31.823 0.226 0.000 0.986 130 V HN 0.402 nan 8.190 nan 0.000 0.462 131 F N 1.277 121.263 119.950 0.061 0.000 2.594 131 F HA 0.353 4.886 4.527 0.009 0.000 0.335 131 F C 1.529 177.317 175.800 -0.021 0.000 1.058 131 F CA -0.420 57.614 58.000 0.057 0.000 0.981 131 F CB 1.973 40.986 39.000 0.022 0.000 1.289 131 F HN 0.385 nan 8.300 nan 0.000 0.490 132 S N -0.835 114.983 115.700 0.197 0.000 2.489 132 S HA 0.010 4.486 4.470 0.010 0.000 0.228 132 S C 0.328 174.982 174.600 0.090 0.000 0.995 132 S CA 1.010 59.273 58.200 0.105 0.000 0.934 132 S CB -0.328 62.911 63.200 0.065 0.000 0.771 132 S HN 0.748 nan 8.310 nan 0.000 0.522 133 T N -3.420 111.195 114.554 0.102 0.000 2.868 133 T HA 0.596 4.952 4.350 0.010 0.000 0.306 133 T C 1.077 175.768 174.700 -0.015 0.000 1.224 133 T CA -0.252 61.879 62.100 0.052 0.000 1.012 133 T CB 1.318 70.241 68.868 0.091 0.000 1.221 133 T HN -0.065 nan 8.240 nan 0.000 0.499 134 G N -0.228 108.530 108.800 -0.070 0.000 2.418 134 G HA2 -0.174 3.792 3.960 0.010 0.000 0.217 134 G HA3 -0.174 3.792 3.960 0.010 0.000 0.217 134 G C 1.068 175.877 174.900 -0.152 0.000 1.158 134 G CA 1.032 46.023 45.100 -0.182 0.000 0.771 134 G HN 0.832 nan 8.290 nan 0.000 0.545 135 Y N 0.986 121.211 120.300 -0.125 0.000 2.081 135 Y HA -0.214 4.342 4.550 0.010 0.000 0.280 135 Y C 2.880 178.703 175.900 -0.127 0.000 1.163 135 Y CA 2.295 60.351 58.100 -0.073 0.000 1.135 135 Y CB -0.139 38.323 38.460 0.002 0.000 0.970 135 Y HN 0.180 nan 8.280 nan 0.000 0.498 136 M N -0.466 119.174 119.600 0.065 0.000 2.229 136 M HA -0.167 4.319 4.480 0.010 0.000 0.264 136 M C 2.432 178.463 176.300 -0.449 0.000 1.063 136 M CA 1.384 56.663 55.300 -0.035 0.000 1.114 136 M CB -0.359 32.336 32.600 0.159 0.000 1.387 136 M HN 0.462 nan 8.290 nan 0.000 0.420 137 A N 0.688 123.093 122.820 -0.692 0.000 1.877 137 A HA -0.164 4.162 4.320 0.010 0.000 0.216 137 A C 1.941 179.003 177.584 -0.870 0.000 1.186 137 A CA 1.758 52.953 52.037 -1.404 0.000 0.620 137 A CB -0.686 17.790 19.000 -0.873 0.000 0.822 137 A HN 0.437 nan 8.150 nan 0.000 0.443 138 N N -0.326 118.037 118.700 -0.562 0.000 2.106 138 N HA -0.112 4.634 4.740 0.010 0.000 0.188 138 N C 1.689 176.964 175.510 -0.391 0.000 1.029 138 N CA 1.429 54.224 53.050 -0.426 0.000 0.848 138 N CB -0.534 37.744 38.487 -0.348 0.000 1.007 138 N HN 0.403 nan 8.380 nan 0.000 0.423 139 L N 0.918 121.879 121.223 -0.436 0.000 1.990 139 L HA -0.091 4.255 4.340 0.010 0.000 0.213 139 L C 2.082 178.821 176.870 -0.219 0.000 1.072 139 L CA 2.110 56.754 54.840 -0.326 0.000 0.755 139 L CB -1.026 40.850 42.059 -0.304 0.000 0.889 139 L HN 0.170 nan 8.230 nan 0.000 0.432 140 G N -0.950 107.703 108.800 -0.245 0.000 2.394 140 G HA2 -0.253 3.713 3.960 0.010 0.000 0.214 140 G HA3 -0.253 3.713 3.960 0.010 0.000 0.214 140 G C 1.556 176.379 174.900 -0.130 0.000 1.176 140 G CA 0.820 45.856 45.100 -0.106 0.000 0.786 140 G HN 0.392 nan 8.290 nan 0.000 0.533 141 I N 0.779 121.191 120.570 -0.263 0.000 2.315 141 I HA 0.025 4.201 4.170 0.010 0.000 0.248 141 I C 2.503 178.492 176.117 -0.213 0.000 1.117 141 I CA 0.690 61.863 61.300 -0.213 0.000 1.404 141 I CB -0.069 37.776 38.000 -0.258 0.000 1.071 141 I HN 0.173 nan 8.210 nan 0.000 0.419 142 I N -0.259 120.187 120.570 -0.207 0.000 2.286 142 I HA -0.233 3.943 4.170 0.010 0.000 0.245 142 I C 2.455 178.495 176.117 -0.129 0.000 1.104 142 I CA 1.446 62.643 61.300 -0.170 0.000 1.397 142 I CB -0.419 37.481 38.000 -0.165 0.000 1.072 142 I HN 0.301 nan 8.210 nan 0.000 0.417 143 S N -0.889 114.744 115.700 -0.112 0.000 2.481 143 S HA -0.063 4.413 4.470 0.010 0.000 0.231 143 S C 1.742 176.305 174.600 -0.063 0.000 0.996 143 S CA 1.204 59.359 58.200 -0.076 0.000 0.942 143 S CB -0.442 62.725 63.200 -0.056 0.000 0.768 143 S HN 0.342 nan 8.310 nan 0.000 0.520 144 T N 2.129 116.638 114.554 -0.074 0.000 3.033 144 T HA 0.339 4.695 4.350 0.010 0.000 0.248 144 T C 1.641 176.287 174.700 -0.091 0.000 1.040 144 T CA 0.407 62.469 62.100 -0.063 0.000 1.133 144 T CB -0.253 68.587 68.868 -0.047 0.000 0.895 144 T HN 0.241 nan 8.240 nan 0.000 0.465 145 L N 0.759 121.901 121.223 -0.134 0.000 2.109 145 L HA 0.187 4.533 4.340 0.010 0.000 0.207 145 L C 1.281 178.095 176.870 -0.093 0.000 1.086 145 L CA 0.383 55.133 54.840 -0.151 0.000 0.760 145 L CB -0.281 41.621 42.059 -0.262 0.000 0.910 145 L HN 0.153 nan 8.230 nan 0.000 0.437 146 A N -0.133 122.636 122.820 -0.084 0.000 2.258 146 A HA 0.605 4.931 4.320 0.010 0.000 0.316 146 A C 0.173 177.719 177.584 -0.064 0.000 1.279 146 A CA -0.146 51.855 52.037 -0.060 0.000 0.876 146 A CB 0.586 19.554 19.000 -0.053 0.000 1.170 146 A HN 0.205 nan 8.150 nan 0.000 0.520 147 G N 1.107 109.872 108.800 -0.059 0.000 2.671 147 G HA2 0.470 4.436 3.960 0.010 0.000 0.275 147 G HA3 0.470 4.436 3.960 0.010 0.000 0.275 147 G C -0.373 174.478 174.900 -0.081 0.000 1.368 147 G CA -0.849 44.215 45.100 -0.060 0.000 1.044 147 G HN 0.601 nan 8.290 nan 0.000 0.543 148 K N 0.075 120.432 120.400 -0.071 0.000 2.511 148 K HA 0.203 4.530 4.320 0.010 0.000 0.280 148 K C 1.199 177.738 176.600 -0.102 0.000 1.008 148 K CA 1.262 57.498 56.287 -0.084 0.000 1.050 148 K CB 0.574 33.040 32.500 -0.056 0.000 0.889 148 K HN 1.238 nan 8.250 nan 0.000 0.484 149 G N 2.586 111.291 108.800 -0.158 0.000 2.179 149 G HA2 -0.278 3.689 3.960 0.010 0.000 0.260 149 G HA3 -0.278 3.689 3.960 0.010 0.000 0.260 149 G C 0.088 174.840 174.900 -0.247 0.000 0.977 149 G CA 0.370 45.366 45.100 -0.173 0.000 0.641 149 G HN 0.612 nan 8.290 nan 0.000 0.533 150 E N -1.260 118.781 120.200 -0.265 0.000 2.259 150 E HA 0.719 5.075 4.350 0.010 0.000 0.257 150 E C -0.973 175.375 176.600 -0.420 0.000 0.998 150 E CA -0.932 55.347 56.400 -0.202 0.000 0.866 150 E CB 1.065 30.736 29.700 -0.049 0.000 1.220 150 E HN 0.258 nan 8.360 nan 0.000 0.415 151 Y N -0.502 119.795 120.300 -0.005 0.000 2.425 151 Y HA 0.391 4.948 4.550 0.013 0.000 0.344 151 Y C -0.655 175.240 175.900 -0.009 0.000 0.969 151 Y CA -0.959 57.138 58.100 -0.007 0.000 1.052 151 Y CB 1.816 40.273 38.460 -0.004 0.000 1.215 151 Y HN 0.132 nan 8.280 nan 0.000 0.451 152 V N 5.179 125.158 119.914 0.108 0.000 2.384 152 V HA 0.451 4.577 4.120 0.010 0.000 0.287 152 V C -0.638 175.502 176.094 0.078 0.000 1.020 152 V CA -0.684 61.650 62.300 0.056 0.000 0.850 152 V CB 1.264 33.078 31.823 -0.015 0.000 0.987 152 V HN 0.509 nan 8.190 nan 0.000 0.436 153 I N 6.834 127.458 120.570 0.089 0.000 2.389 153 I HA 0.634 4.810 4.170 0.010 0.000 0.288 153 I C -0.338 175.887 176.117 0.180 0.000 0.999 153 I CA -0.126 61.256 61.300 0.138 0.000 1.129 153 I CB 1.525 39.598 38.000 0.122 0.000 1.288 153 I HN 0.589 nan 8.210 nan 0.000 0.444 154 L N 2.195 123.498 121.223 0.133 0.000 2.415 154 L HA 0.713 5.059 4.340 0.010 0.000 0.256 154 L C -0.819 175.757 176.870 -0.490 0.000 1.010 154 L CA -0.907 53.906 54.840 -0.044 0.000 0.826 154 L CB 2.053 43.972 42.059 -0.232 0.000 1.405 154 L HN 0.383 nan 8.230 nan 0.000 0.410 155 D N 1.157 121.121 120.400 -0.726 0.000 2.424 155 D HA 0.142 4.788 4.640 0.010 0.000 0.244 155 D C 1.143 177.148 176.300 -0.492 0.000 1.134 155 D CA 0.814 54.164 54.000 -1.083 0.000 0.881 155 D CB 2.192 42.714 40.800 -0.463 0.000 1.191 155 D HN 0.816 nan 8.370 nan 0.000 0.445 156 A N 4.210 126.798 122.820 -0.387 0.000 1.958 156 A HA -0.217 4.110 4.320 0.010 0.000 0.221 156 A C 1.218 178.834 177.584 0.053 0.000 1.178 156 A CA 1.520 53.511 52.037 -0.077 0.000 0.642 156 A CB -0.022 18.944 19.000 -0.057 0.000 0.816 156 A HN 0.617 nan 8.150 nan 0.000 0.453 157 D N -0.031 120.347 120.400 -0.038 0.000 2.491 157 D HA 0.226 4.872 4.640 0.010 0.000 0.228 157 D C -0.035 176.290 176.300 0.042 0.000 1.183 157 D CA -0.009 53.957 54.000 -0.058 0.000 0.827 157 D CB 0.122 40.707 40.800 -0.359 0.000 0.989 157 D HN 0.221 nan 8.370 nan 0.000 0.494 158 S N 0.334 116.089 115.700 0.092 0.000 2.569 158 S HA -0.073 4.404 4.470 0.010 0.000 0.274 158 S C 0.517 175.230 174.600 0.189 0.000 1.353 158 S CA -0.225 58.018 58.200 0.072 0.000 1.023 158 S CB 0.772 63.877 63.200 -0.159 0.000 0.876 158 S HN 0.387 nan 8.310 nan 0.000 0.540 159 H N 1.034 120.151 119.070 0.079 0.000 3.016 159 H HA 0.008 4.570 4.556 0.010 0.000 0.345 159 H C 1.420 176.829 175.328 0.134 0.000 1.066 159 H CA 0.479 56.582 56.048 0.092 0.000 1.390 159 H CB 0.447 30.240 29.762 0.052 0.000 1.344 159 H HN 0.727 nan 8.280 nan 0.000 0.605 160 A N 3.543 126.145 122.820 -0.364 0.000 1.948 160 A HA -0.255 4.071 4.320 0.010 0.000 0.220 160 A C 2.542 180.155 177.584 0.048 0.000 1.177 160 A CA 2.274 54.239 52.037 -0.121 0.000 0.636 160 A CB -0.919 17.959 19.000 -0.204 0.000 0.815 160 A HN 0.826 nan 8.150 nan 0.000 0.449 161 S N -0.218 115.586 115.700 0.174 0.000 2.423 161 S HA -0.080 4.396 4.470 0.010 0.000 0.231 161 S C 1.809 176.320 174.600 -0.148 0.000 1.014 161 S CA 1.332 59.465 58.200 -0.112 0.000 0.965 161 S CB -0.685 62.431 63.200 -0.142 0.000 0.785 161 S HN 0.509 nan 8.310 nan 0.000 0.495 162 I N -0.126 120.436 120.570 -0.014 0.000 2.233 162 I HA -0.102 4.075 4.170 0.010 0.000 0.243 162 I C 2.362 178.407 176.117 -0.121 0.000 1.093 162 I CA 1.361 62.596 61.300 -0.108 0.000 1.380 162 I CB -0.434 37.499 38.000 -0.112 0.000 1.067 162 I HN 0.209 nan 8.210 nan 0.000 0.413 163 Y N 1.222 121.481 120.300 -0.068 0.000 2.224 163 Y HA -0.285 4.271 4.550 0.010 0.000 0.289 163 Y C 2.297 178.156 175.900 -0.070 0.000 1.146 163 Y CA 1.441 59.502 58.100 -0.064 0.000 1.182 163 Y CB -0.241 38.184 38.460 -0.059 0.000 0.983 163 Y HN 0.208 nan 8.280 nan 0.000 0.524 164 D N -1.038 119.404 120.400 0.070 0.000 2.178 164 D HA -0.114 4.532 4.640 0.010 0.000 0.202 164 D C 2.348 178.612 176.300 -0.060 0.000 0.974 164 D CA 1.279 55.284 54.000 0.009 0.000 0.841 164 D CB -0.773 40.032 40.800 0.008 0.000 0.953 164 D HN 0.405 nan 8.370 nan 0.000 0.478 165 G N 0.207 108.928 108.800 -0.132 0.000 2.418 165 G HA2 -0.272 3.695 3.960 0.010 0.000 0.217 165 G HA3 -0.272 3.695 3.960 0.010 0.000 0.217 165 G C 1.884 176.732 174.900 -0.087 0.000 1.158 165 G CA 0.957 45.975 45.100 -0.137 0.000 0.771 165 G HN 0.319 nan 8.290 nan 0.000 0.545 166 C N -0.053 119.205 119.300 -0.071 0.000 2.432 166 C HA -0.051 4.416 4.460 0.010 0.000 0.277 166 C C 2.807 177.788 174.990 -0.016 0.000 1.249 166 C CA 1.239 60.228 59.018 -0.047 0.000 1.725 166 C CB -0.698 27.015 27.740 -0.045 0.000 2.028 166 C HN 0.593 nan 8.230 nan 0.000 0.477 167 Q N 0.988 120.794 119.800 0.011 0.000 2.170 167 Q HA -0.203 4.143 4.340 0.010 0.000 0.203 167 Q C 2.037 178.035 176.000 -0.002 0.000 0.976 167 Q CA 1.906 57.718 55.803 0.015 0.000 0.858 167 Q CB -0.477 28.281 28.738 0.033 0.000 0.907 167 Q HN 0.668 nan 8.270 nan 0.000 0.433 168 Q N -0.413 119.380 119.800 -0.012 0.000 2.230 168 Q HA 0.121 4.468 4.340 0.010 0.000 0.202 168 Q C 0.556 176.544 176.000 -0.021 0.000 0.963 168 Q CA 1.180 56.975 55.803 -0.013 0.000 0.866 168 Q CB -0.474 28.254 28.738 -0.018 0.000 0.931 168 Q HN 0.405 nan 8.270 nan 0.000 0.452 169 G N -0.683 108.097 108.800 -0.033 0.000 2.543 169 G HA2 0.217 4.183 3.960 0.010 0.000 0.290 169 G HA3 0.217 4.183 3.960 0.010 0.000 0.290 169 G C -0.302 174.575 174.900 -0.039 0.000 1.310 169 G CA -0.484 44.593 45.100 -0.039 0.000 1.025 169 G HN 0.409 nan 8.290 nan 0.000 0.502 170 N N -0.536 118.135 118.700 -0.048 0.000 2.234 170 N HA 0.403 5.149 4.740 0.010 0.000 0.227 170 N C 0.481 175.943 175.510 -0.079 0.000 1.151 170 N CA -0.298 52.720 53.050 -0.054 0.000 0.865 170 N CB 1.169 39.628 38.487 -0.047 0.000 1.066 170 N HN 0.577 nan 8.380 nan 0.000 0.515 171 A N 0.567 123.333 122.820 -0.089 0.000 2.272 171 A HA 0.312 4.638 4.320 0.010 0.000 0.275 171 A C 0.209 177.706 177.584 -0.145 0.000 1.096 171 A CA -0.326 51.630 52.037 -0.135 0.000 0.822 171 A CB 0.511 19.443 19.000 -0.114 0.000 1.088 171 A HN 0.064 nan 8.150 nan 0.000 0.495 172 E N 0.724 120.774 120.200 -0.249 0.000 2.289 172 E HA 0.289 4.645 4.350 0.010 0.000 0.278 172 E C -0.601 175.980 176.600 -0.031 0.000 1.032 172 E CA -0.151 56.142 56.400 -0.179 0.000 0.854 172 E CB 0.846 30.318 29.700 -0.380 0.000 1.046 172 E HN 0.341 nan 8.360 nan 0.000 0.409 173 I N 2.800 123.383 120.570 0.021 0.000 2.359 173 I HA 0.215 4.391 4.170 0.010 0.000 0.294 173 I C 0.045 176.213 176.117 0.086 0.000 0.987 173 I CA -0.946 60.380 61.300 0.044 0.000 1.225 173 I CB 1.251 39.267 38.000 0.026 0.000 1.366 173 I HN 0.092 nan 8.210 nan 0.000 0.466 174 V N 7.176 127.148 119.914 0.097 0.000 2.340 174 V HA 0.394 4.520 4.120 0.010 0.000 0.277 174 V C 0.332 176.488 176.094 0.105 0.000 1.017 174 V CA -0.841 61.526 62.300 0.111 0.000 0.820 174 V CB 1.068 32.967 31.823 0.128 0.000 1.028 174 V HN 0.634 nan 8.190 nan 0.000 0.436 175 R N 3.925 124.472 120.500 0.078 0.000 2.441 175 R HA 0.619 4.966 4.340 0.010 0.000 0.284 175 R C -0.571 175.796 176.300 0.112 0.000 1.070 175 R CA -0.183 55.937 56.100 0.033 0.000 1.047 175 R CB 1.086 31.409 30.300 0.039 0.000 1.016 175 R HN 0.686 nan 8.270 nan 0.000 0.477 176 F N -1.007 118.952 119.950 0.016 0.000 2.561 176 F HA 0.515 5.048 4.527 0.010 0.000 0.321 176 F C 0.115 175.932 175.800 0.027 0.000 1.065 176 F CA -1.707 56.300 58.000 0.012 0.000 0.934 176 F CB 0.872 39.869 39.000 -0.005 0.000 1.215 176 F HN 0.286 nan 8.300 nan 0.000 0.471 177 R N 1.693 122.318 120.500 0.208 0.000 2.585 177 R HA -0.012 4.334 4.340 0.010 0.000 0.275 177 R C -0.330 176.020 176.300 0.083 0.000 1.018 177 R CA -0.161 56.003 56.100 0.108 0.000 1.072 177 R CB -0.016 30.353 30.300 0.115 0.000 0.953 177 R HN 0.945 nan 8.270 nan 0.000 0.419 178 H N 3.978 122.994 119.070 -0.090 0.000 3.094 178 H HA -0.121 4.441 4.556 0.010 0.000 0.320 178 H C 0.343 175.647 175.328 -0.040 0.000 1.000 178 H CA 1.733 57.686 56.048 -0.159 0.000 1.413 178 H CB 0.303 29.943 29.762 -0.203 0.000 1.405 178 H HN 0.829 nan 8.280 nan 0.000 0.586 179 N N 1.919 120.231 118.700 -0.646 0.000 2.714 179 N HA -0.249 4.497 4.740 0.010 0.000 0.250 179 N C -1.197 174.306 175.510 -0.012 0.000 1.117 179 N CA 1.166 54.003 53.050 -0.354 0.000 0.719 179 N CB -1.124 36.996 38.487 -0.612 0.000 1.081 179 N HN 0.472 nan 8.380 nan 0.000 0.557 180 S N -0.645 115.141 115.700 0.143 0.000 2.532 180 S HA 0.453 4.929 4.470 0.010 0.000 0.318 180 S C 1.378 176.015 174.600 0.062 0.000 1.083 180 S CA -0.424 57.846 58.200 0.116 0.000 1.131 180 S CB 0.716 63.998 63.200 0.136 0.000 0.973 180 S HN 0.150 nan 8.310 nan 0.000 0.468 181 V N 4.872 124.790 119.914 0.006 0.000 2.332 181 V HA -0.156 3.970 4.120 0.010 0.000 0.248 181 V C 2.480 178.525 176.094 -0.081 0.000 1.055 181 V CA 2.307 64.568 62.300 -0.064 0.000 1.038 181 V CB -0.720 31.085 31.823 -0.029 0.000 0.651 181 V HN 0.896 nan 8.190 nan 0.000 0.450 182 E N 0.084 120.266 120.200 -0.030 0.000 2.077 182 E HA -0.295 4.061 4.350 0.010 0.000 0.193 182 E C 1.947 178.526 176.600 -0.034 0.000 0.989 182 E CA 1.668 58.054 56.400 -0.023 0.000 0.800 182 E CB -0.134 29.566 29.700 0.000 0.000 0.746 182 E HN 0.639 nan 8.360 nan 0.000 0.452 183 D N -0.426 119.969 120.400 -0.009 0.000 2.183 183 D HA -0.135 4.511 4.640 0.010 0.000 0.203 183 D C 1.928 178.178 176.300 -0.084 0.000 0.969 183 D CA 0.435 54.445 54.000 0.016 0.000 0.842 183 D CB -0.049 40.825 40.800 0.124 0.000 0.957 183 D HN 0.188 nan 8.370 nan 0.000 0.484 184 L N 0.636 121.670 121.223 -0.315 0.000 2.012 184 L HA -0.149 4.197 4.340 0.010 0.000 0.210 184 L C 1.746 178.419 176.870 -0.329 0.000 1.073 184 L CA 1.984 56.432 54.840 -0.654 0.000 0.748 184 L CB -0.894 40.544 42.059 -1.036 0.000 0.891 184 L HN -0.027 nan 8.230 nan 0.000 0.431 185 D N -0.757 119.525 120.400 -0.196 0.000 2.097 185 D HA -0.181 4.466 4.640 0.010 0.000 0.195 185 D C 2.022 178.257 176.300 -0.109 0.000 0.989 185 D CA 1.079 55.035 54.000 -0.073 0.000 0.827 185 D CB 0.107 40.909 40.800 0.004 0.000 0.966 185 D HN 0.213 nan 8.370 nan 0.000 0.456 186 K N 0.383 120.733 120.400 -0.084 0.000 2.057 186 K HA -0.028 4.298 4.320 0.010 0.000 0.206 186 K C 2.241 178.775 176.600 -0.110 0.000 1.050 186 K CA 0.604 56.850 56.287 -0.068 0.000 0.935 186 K CB -0.190 32.291 32.500 -0.031 0.000 0.715 186 K HN 0.171 nan 8.250 nan 0.000 0.439 187 R N 0.789 121.222 120.500 -0.112 0.000 2.075 187 R HA 0.027 4.373 4.340 0.010 0.000 0.232 187 R C 2.523 178.704 176.300 -0.198 0.000 1.126 187 R CA 0.691 56.731 56.100 -0.101 0.000 0.963 187 R CB -0.770 29.518 30.300 -0.019 0.000 0.858 187 R HN 0.201 nan 8.270 nan 0.000 0.435 188 L N -0.129 120.908 121.223 -0.310 0.000 2.046 188 L HA -0.120 4.226 4.340 0.010 0.000 0.208 188 L C 2.420 178.928 176.870 -0.605 0.000 1.077 188 L CA 1.561 56.111 54.840 -0.483 0.000 0.747 188 L CB -0.805 40.860 42.059 -0.657 0.000 0.896 188 L HN 0.327 nan 8.230 nan 0.000 0.432 189 G N -0.678 107.750 108.800 -0.619 0.000 2.448 189 G HA2 -0.221 3.745 3.960 0.010 0.000 0.219 189 G HA3 -0.221 3.745 3.960 0.010 0.000 0.219 189 G C 1.653 176.458 174.900 -0.157 0.000 1.127 189 G CA 0.227 45.134 45.100 -0.321 0.000 0.766 189 G HN 0.326 nan 8.290 nan 0.000 0.552 190 R N -0.640 119.760 120.500 -0.165 0.000 2.299 190 R HA 0.256 4.603 4.340 0.010 0.000 0.197 190 R C 0.410 176.622 176.300 -0.145 0.000 0.971 190 R CA -0.251 55.781 56.100 -0.114 0.000 1.030 190 R CB -0.051 30.201 30.300 -0.081 0.000 0.932 190 R HN 0.289 nan 8.270 nan 0.000 0.477 191 L N 1.928 123.010 121.223 -0.236 0.000 2.418 191 L HA 0.278 4.624 4.340 0.010 0.000 0.265 191 L C -2.013 174.717 176.870 -0.233 0.000 1.143 191 L CA -2.300 52.330 54.840 -0.350 0.000 0.809 191 L CB 0.199 41.880 42.059 -0.631 0.000 1.124 191 L HN -0.227 nan 8.230 nan 0.000 0.456 192 P HA 0.039 nan 4.420 nan 0.000 0.267 192 P C -0.140 177.124 177.300 -0.060 0.000 1.200 192 P CA -0.270 62.791 63.100 -0.065 0.000 0.772 192 P CB 0.506 32.219 31.700 0.022 0.000 0.855 193 K N 2.167 122.557 120.400 -0.017 0.000 2.103 193 K HA -0.139 4.187 4.320 0.010 0.000 0.204 193 K C 1.723 178.337 176.600 0.022 0.000 1.052 193 K CA 1.425 57.713 56.287 0.001 0.000 0.945 193 K CB -0.256 32.251 32.500 0.012 0.000 0.722 193 K HN 0.578 nan 8.250 nan 0.000 0.443 194 E N 1.009 121.230 120.200 0.035 0.000 2.047 194 E HA -0.045 4.312 4.350 0.010 0.000 0.191 194 E C -1.414 175.227 176.600 0.069 0.000 0.987 194 E CA 0.113 56.541 56.400 0.047 0.000 0.799 194 E CB -0.639 29.087 29.700 0.043 0.000 0.752 194 E HN 0.136 nan 8.360 nan 0.000 0.449 195 P HA 0.029 nan 4.420 nan 0.000 0.266 195 P C -1.141 176.244 177.300 0.142 0.000 1.195 195 P CA 0.169 63.356 63.100 0.145 0.000 0.768 195 P CB 1.069 32.932 31.700 0.272 0.000 0.838 196 A N 3.435 126.324 122.820 0.115 0.000 2.425 196 A HA 0.325 4.651 4.320 0.010 0.000 0.242 196 A C 0.084 177.755 177.584 0.146 0.000 1.077 196 A CA 0.264 52.365 52.037 0.107 0.000 0.781 196 A CB -0.006 19.042 19.000 0.081 0.000 1.020 196 A HN 0.529 nan 8.150 nan 0.000 0.494 197 K N 0.164 120.639 120.400 0.125 0.000 2.464 197 K HA 0.572 4.898 4.320 0.010 0.000 0.253 197 K C -1.810 174.854 176.600 0.107 0.000 0.933 197 K CA -0.659 55.709 56.287 0.135 0.000 0.801 197 K CB 2.254 34.813 32.500 0.099 0.000 1.271 197 K HN 0.433 nan 8.250 nan 0.000 0.430 198 L N 2.614 123.895 121.223 0.097 0.000 2.343 198 L HA 0.375 4.721 4.340 0.010 0.000 0.278 198 L C -1.347 175.568 176.870 0.074 0.000 0.996 198 L CA -0.652 54.239 54.840 0.086 0.000 0.831 198 L CB 1.783 43.868 42.059 0.044 0.000 1.232 198 L HN 0.397 nan 8.230 nan 0.000 0.413 199 V N 6.068 126.027 119.914 0.074 0.000 2.406 199 V HA 0.403 4.529 4.120 0.010 0.000 0.272 199 V C -0.155 175.983 176.094 0.073 0.000 1.043 199 V CA -0.503 61.842 62.300 0.075 0.000 0.915 199 V CB 1.510 33.362 31.823 0.049 0.000 0.988 199 V HN 0.506 nan 8.190 nan 0.000 0.466 200 V N 7.387 127.347 119.914 0.077 0.000 2.370 200 V HA 0.538 4.665 4.120 0.010 0.000 0.283 200 V C -0.136 176.005 176.094 0.079 0.000 1.023 200 V CA -0.375 61.948 62.300 0.038 0.000 0.857 200 V CB 1.398 33.206 31.823 -0.024 0.000 0.985 200 V HN 0.632 nan 8.190 nan 0.000 0.443 201 L N 4.021 125.282 121.223 0.063 0.000 2.354 201 L HA 0.673 5.019 4.340 0.010 0.000 0.264 201 L C -0.322 176.576 176.870 0.047 0.000 1.008 201 L CA -0.724 54.176 54.840 0.099 0.000 0.819 201 L CB 2.687 44.803 42.059 0.096 0.000 1.339 201 L HN 0.537 nan 8.230 nan 0.000 0.420 202 E N 0.053 120.298 120.200 0.075 0.000 2.183 202 E HA 0.286 4.642 4.350 0.010 0.000 0.271 202 E C 0.401 176.945 176.600 -0.092 0.000 0.919 202 E CA -0.348 56.062 56.400 0.018 0.000 0.781 202 E CB 2.226 31.989 29.700 0.104 0.000 1.140 202 E HN 0.798 nan 8.360 nan 0.000 0.402 203 G N 2.055 110.779 108.800 -0.126 0.000 2.404 203 G HA2 -0.110 3.856 3.960 0.010 0.000 0.215 203 G HA3 -0.110 3.856 3.960 0.010 0.000 0.215 203 G C 0.468 175.159 174.900 -0.349 0.000 1.174 203 G CA 0.421 45.387 45.100 -0.223 0.000 0.780 203 G HN 0.324 nan 8.290 nan 0.000 0.537 204 V N 0.834 120.588 119.914 -0.266 0.000 2.417 204 V HA 0.355 4.481 4.120 0.010 0.000 0.291 204 V C -1.148 174.893 176.094 -0.088 0.000 1.024 204 V CA -1.238 60.935 62.300 -0.211 0.000 0.861 204 V CB 1.305 33.066 31.823 -0.104 0.000 0.985 204 V HN 0.237 nan 8.190 nan 0.000 0.436 205 Y N 3.266 123.596 120.300 0.049 0.000 2.539 205 Y HA 0.152 4.707 4.550 0.010 0.000 0.352 205 Y C 1.820 177.725 175.900 0.007 0.000 1.004 205 Y CA -0.405 57.736 58.100 0.069 0.000 1.278 205 Y CB 0.612 39.165 38.460 0.155 0.000 1.136 205 Y HN 0.797 nan 8.280 nan 0.000 0.528 206 S N 2.026 117.773 115.700 0.077 0.000 2.423 206 S HA -0.237 4.240 4.470 0.010 0.000 0.231 206 S C 1.952 176.573 174.600 0.034 0.000 1.014 206 S CA 0.945 59.078 58.200 -0.112 0.000 0.965 206 S CB -0.260 62.732 63.200 -0.347 0.000 0.785 206 S HN 0.836 nan 8.310 nan 0.000 0.495 207 M N 0.975 120.619 119.600 0.073 0.000 2.065 207 M HA 0.019 4.505 4.480 0.010 0.000 0.259 207 M C 1.647 177.997 176.300 0.084 0.000 1.071 207 M CA 1.788 57.126 55.300 0.063 0.000 1.109 207 M CB -0.178 32.426 32.600 0.006 0.000 1.313 207 M HN 0.358 nan 8.290 nan 0.000 0.408 208 L N -1.389 119.898 121.223 0.107 0.000 2.590 208 L HA 0.285 4.632 4.340 0.010 0.000 0.227 208 L C 1.266 178.234 176.870 0.163 0.000 1.099 208 L CA 0.386 55.302 54.840 0.127 0.000 0.872 208 L CB 0.078 42.214 42.059 0.128 0.000 1.088 208 L HN 0.684 nan 8.230 nan 0.000 0.479 209 G N 1.196 110.098 108.800 0.170 0.000 2.136 209 G HA2 -0.244 3.722 3.960 0.010 0.000 0.242 209 G HA3 -0.244 3.722 3.960 0.010 0.000 0.242 209 G C -0.090 174.933 174.900 0.205 0.000 0.989 209 G CA 0.381 45.589 45.100 0.180 0.000 0.682 209 G HN 0.490 nan 8.290 nan 0.000 0.522 210 D N -0.192 120.347 120.400 0.233 0.000 2.423 210 D HA 0.593 5.239 4.640 0.010 0.000 0.255 210 D C 0.492 176.859 176.300 0.112 0.000 1.174 210 D CA -0.821 53.316 54.000 0.229 0.000 1.008 210 D CB 0.995 41.971 40.800 0.293 0.000 1.101 210 D HN 0.048 nan 8.370 nan 0.000 0.516 211 I N 0.046 120.639 120.570 0.037 0.000 2.441 211 I HA 0.397 4.573 4.170 0.010 0.000 0.295 211 I C 0.467 176.409 176.117 -0.292 0.000 0.994 211 I CA -1.160 60.051 61.300 -0.150 0.000 1.144 211 I CB 0.856 38.861 38.000 0.007 0.000 1.314 211 I HN 0.575 nan 8.210 nan 0.000 0.445 212 A N 8.418 130.888 122.820 -0.583 0.000 2.407 212 A HA 0.479 4.806 4.320 0.010 0.000 0.248 212 A C -2.033 175.485 177.584 -0.110 0.000 1.082 212 A CA -0.924 50.865 52.037 -0.413 0.000 0.785 212 A CB -0.381 18.362 19.000 -0.429 0.000 1.020 212 A HN 0.544 nan 8.150 nan 0.000 0.489 213 P HA 0.147 nan 4.420 nan 0.000 0.225 213 P C 0.705 178.012 177.300 0.011 0.000 1.813 213 P CA -0.043 63.066 63.100 0.015 0.000 1.013 213 P CB -0.018 31.706 31.700 0.039 0.000 1.961 214 L N 0.453 121.673 121.223 -0.004 0.000 2.042 214 L HA -0.209 4.137 4.340 0.010 0.000 0.210 214 L C 2.643 179.522 176.870 0.014 0.000 1.076 214 L CA 1.724 56.570 54.840 0.010 0.000 0.749 214 L CB -0.742 41.327 42.059 0.017 0.000 0.893 214 L HN 0.200 nan 8.230 nan 0.000 0.432 215 K N 0.508 120.916 120.400 0.014 0.000 2.032 215 K HA -0.241 4.085 4.320 0.010 0.000 0.209 215 K C 1.947 178.548 176.600 0.001 0.000 1.048 215 K CA 1.900 58.194 56.287 0.011 0.000 0.927 215 K CB 0.101 32.606 32.500 0.009 0.000 0.712 215 K HN 0.192 nan 8.250 nan 0.000 0.441 216 E N 0.198 120.398 120.200 -0.001 0.000 2.107 216 E HA -0.095 4.261 4.350 0.010 0.000 0.191 216 E C 1.963 178.550 176.600 -0.020 0.000 0.982 216 E CA 1.390 57.784 56.400 -0.009 0.000 0.809 216 E CB -0.035 29.661 29.700 -0.005 0.000 0.756 216 E HN 0.334 nan 8.360 nan 0.000 0.459 217 M N -0.188 119.400 119.600 -0.018 0.000 2.175 217 M HA -0.117 4.369 4.480 0.010 0.000 0.264 217 M C 2.024 178.303 176.300 -0.034 0.000 1.063 217 M CA 0.909 56.183 55.300 -0.042 0.000 1.119 217 M CB -0.033 32.553 32.600 -0.023 0.000 1.377 217 M HN 0.012 nan 8.290 nan 0.000 0.415 218 V N 0.324 120.229 119.914 -0.015 0.000 2.427 218 V HA -0.207 3.919 4.120 0.010 0.000 0.248 218 V C 2.630 178.712 176.094 -0.019 0.000 1.051 218 V CA 1.860 64.152 62.300 -0.014 0.000 1.048 218 V CB -1.155 30.665 31.823 -0.005 0.000 0.666 218 V HN 0.495 nan 8.190 nan 0.000 0.456 219 A N -0.159 122.648 122.820 -0.021 0.000 1.908 219 A HA -0.172 4.154 4.320 0.010 0.000 0.218 219 A C 2.407 179.969 177.584 -0.038 0.000 1.181 219 A CA 2.143 54.162 52.037 -0.030 0.000 0.627 219 A CB -0.677 18.306 19.000 -0.029 0.000 0.818 219 A HN 0.333 nan 8.150 nan 0.000 0.445 220 V N -0.259 119.638 119.914 -0.029 0.000 2.343 220 V HA -0.235 3.891 4.120 0.010 0.000 0.247 220 V C 3.066 179.192 176.094 0.053 0.000 1.051 220 V CA 1.903 64.201 62.300 -0.003 0.000 1.036 220 V CB -1.176 30.640 31.823 -0.011 0.000 0.654 220 V HN 0.628 nan 8.190 nan 0.000 0.451 221 A N -0.354 122.477 122.820 0.018 0.000 1.908 221 A HA -0.264 4.062 4.320 0.010 0.000 0.218 221 A C 2.291 179.893 177.584 0.030 0.000 1.181 221 A CA 2.103 54.160 52.037 0.033 0.000 0.627 221 A CB -0.450 18.552 19.000 0.003 0.000 0.818 221 A HN 0.540 nan 8.150 nan 0.000 0.445 222 K N -0.522 119.873 120.400 -0.009 0.000 2.097 222 K HA -0.129 4.198 4.320 0.010 0.000 0.205 222 K C 2.170 178.736 176.600 -0.056 0.000 1.050 222 K CA 1.433 57.705 56.287 -0.025 0.000 0.938 222 K CB -0.127 32.353 32.500 -0.034 0.000 0.718 222 K HN 0.528 nan 8.250 nan 0.000 0.442 223 K N 0.500 120.835 120.400 -0.108 0.000 2.152 223 K HA -0.170 4.156 4.320 0.010 0.000 0.206 223 K C 1.267 177.691 176.600 -0.293 0.000 1.048 223 K CA 1.331 57.483 56.287 -0.224 0.000 0.933 223 K CB 0.063 32.366 32.500 -0.327 0.000 0.721 223 K HN 0.281 nan 8.250 nan 0.000 0.447 224 H N -1.192 117.852 119.070 -0.044 0.000 2.529 224 H HA 0.135 4.698 4.556 0.010 0.000 0.277 224 H C 0.858 176.165 175.328 -0.034 0.000 1.004 224 H CA 0.736 56.756 56.048 -0.046 0.000 1.167 224 H CB 0.842 30.566 29.762 -0.063 0.000 1.445 224 H HN 0.535 nan 8.280 nan 0.000 0.554 225 G N 1.092 109.920 108.800 0.045 0.000 2.160 225 G HA2 -0.265 3.701 3.960 0.010 0.000 0.251 225 G HA3 -0.265 3.701 3.960 0.010 0.000 0.251 225 G C 0.478 175.406 174.900 0.047 0.000 1.008 225 G CA 0.335 45.455 45.100 0.033 0.000 0.724 225 G HN 0.675 nan 8.290 nan 0.000 0.514 226 A N -0.222 122.631 122.820 0.055 0.000 2.322 226 A HA 0.821 5.148 4.320 0.010 0.000 0.269 226 A C 0.768 178.382 177.584 0.049 0.000 1.094 226 A CA -0.133 51.937 52.037 0.056 0.000 0.807 226 A CB 0.444 19.474 19.000 0.050 0.000 1.047 226 A HN 0.536 nan 8.150 nan 0.000 0.487 227 M N 1.078 120.723 119.600 0.075 0.000 2.255 227 M HA 0.379 4.866 4.480 0.010 0.000 0.336 227 M C -0.745 175.606 176.300 0.085 0.000 1.135 227 M CA -0.170 55.178 55.300 0.080 0.000 1.145 227 M CB 1.081 33.790 32.600 0.182 0.000 1.473 227 M HN 0.337 nan 8.290 nan 0.000 0.462 228 V N 3.036 122.973 119.914 0.039 0.000 2.540 228 V HA 0.490 4.616 4.120 0.010 0.000 0.302 228 V C -0.967 175.176 176.094 0.081 0.000 1.035 228 V CA -0.826 61.497 62.300 0.037 0.000 0.873 228 V CB 1.954 33.762 31.823 -0.026 0.000 0.992 228 V HN 0.639 nan 8.190 nan 0.000 0.428 229 L N 6.461 127.746 121.223 0.104 0.000 2.325 229 L HA 0.776 5.122 4.340 0.010 0.000 0.281 229 L C -0.754 176.108 176.870 -0.014 0.000 1.004 229 L CA -0.020 54.875 54.840 0.092 0.000 0.823 229 L CB 1.773 43.874 42.059 0.071 0.000 1.236 229 L HN 0.436 nan 8.230 nan 0.000 0.415 230 V N 4.197 124.063 119.914 -0.080 0.000 2.495 230 V HA 0.400 4.526 4.120 0.010 0.000 0.298 230 V C -0.514 175.513 176.094 -0.112 0.000 1.031 230 V CA -0.729 61.516 62.300 -0.091 0.000 0.871 230 V CB 1.606 33.358 31.823 -0.118 0.000 0.988 230 V HN 0.732 nan 8.190 nan 0.000 0.432 231 D N 3.937 124.281 120.400 -0.093 0.000 2.316 231 D HA 0.190 4.836 4.640 0.010 0.000 0.245 231 D C -0.083 176.163 176.300 -0.090 0.000 1.171 231 D CA -0.154 53.770 54.000 -0.126 0.000 0.856 231 D CB 1.307 42.033 40.800 -0.123 0.000 1.090 231 D HN 0.539 nan 8.370 nan 0.000 0.476 232 E N 2.943 123.093 120.200 -0.083 0.000 3.105 232 E HA 0.195 4.551 4.350 0.010 0.000 0.219 232 E C 0.680 177.257 176.600 -0.038 0.000 1.064 232 E CA -0.292 56.098 56.400 -0.017 0.000 1.342 232 E CB 1.054 30.849 29.700 0.159 0.000 1.295 232 E HN 0.534 nan 8.360 nan 0.000 0.438 233 A N 0.245 122.988 122.820 -0.129 0.000 1.930 233 A HA -0.130 4.196 4.320 0.010 0.000 0.217 233 A C 1.440 178.891 177.584 -0.222 0.000 1.175 233 A CA 0.992 52.902 52.037 -0.212 0.000 0.627 233 A CB -0.229 18.551 19.000 -0.366 0.000 0.815 233 A HN 0.284 nan 8.150 nan 0.000 0.443 234 H N -0.494 118.554 119.070 -0.036 0.000 2.505 234 H HA 0.205 4.767 4.556 0.010 0.000 0.289 234 H C 0.952 176.144 175.328 -0.227 0.000 1.052 234 H CA 0.859 56.916 56.048 0.016 0.000 1.156 234 H CB 0.296 30.061 29.762 0.005 0.000 1.507 234 H HN 0.643 nan 8.280 nan 0.000 0.548 235 S N -1.199 114.318 115.700 -0.305 0.000 2.817 235 S HA 0.103 4.579 4.470 0.010 0.000 0.262 235 S C 0.589 174.828 174.600 -0.601 0.000 1.051 235 S CA -0.487 57.303 58.200 -0.683 0.000 1.185 235 S CB 0.386 63.178 63.200 -0.681 0.000 1.152 235 S HN 0.117 nan 8.310 nan 0.000 0.653 236 M N 2.703 122.196 119.600 -0.179 0.000 2.268 236 M HA 0.423 4.910 4.480 0.010 0.000 0.349 236 M C 1.221 177.666 176.300 0.242 0.000 1.485 236 M CA 1.807 57.179 55.300 0.120 0.000 1.094 236 M CB -0.045 32.672 32.600 0.196 0.000 1.843 236 M HN 0.679 nan 8.290 nan 0.000 0.460 237 G N 4.449 113.467 108.800 0.363 0.000 2.217 237 G HA2 -0.321 3.645 3.960 0.010 0.000 0.246 237 G HA3 -0.321 3.645 3.960 0.010 0.000 0.246 237 G C 0.024 175.189 174.900 0.441 0.000 0.990 237 G CA 0.506 45.865 45.100 0.431 0.000 0.627 237 G HN 0.956 nan 8.290 nan 0.000 0.522 238 F N -2.024 118.093 119.950 0.279 0.000 2.960 238 F HA 0.723 5.257 4.527 0.011 0.000 0.345 238 F C -0.023 175.993 175.800 0.360 0.000 1.147 238 F CA -1.514 56.658 58.000 0.286 0.000 1.099 238 F CB 0.161 39.224 39.000 0.105 0.000 1.219 238 F HN -0.005 nan 8.300 nan 0.000 0.525 239 F N 1.726 121.693 119.950 0.029 0.000 2.532 239 F HA 0.727 5.260 4.527 0.011 0.000 0.321 239 F C 0.758 176.536 175.800 -0.037 0.000 1.089 239 F CA -0.622 57.397 58.000 0.033 0.000 0.926 239 F CB 1.761 40.722 39.000 -0.065 0.000 1.168 239 F HN 0.339 nan 8.300 nan 0.000 0.459 240 G N 3.585 112.456 108.800 0.119 0.000 2.733 240 G HA2 -0.154 3.812 3.960 0.010 0.000 0.686 240 G HA3 -0.154 3.812 3.960 0.010 0.000 0.686 240 G C -2.542 172.347 174.900 -0.019 0.000 1.373 240 G CA -1.168 43.929 45.100 -0.006 0.000 0.838 240 G HN 0.467 nan 8.290 nan 0.000 0.588 241 P HA -0.061 nan 4.420 nan 0.000 0.218 241 P C 1.348 178.627 177.300 -0.035 0.000 1.148 241 P CA 1.499 64.581 63.100 -0.030 0.000 0.822 241 P CB 0.079 31.752 31.700 -0.045 0.000 0.784 242 N N -1.947 116.686 118.700 -0.112 0.000 2.230 242 N HA 0.093 4.839 4.740 0.010 0.000 0.202 242 N C 1.026 176.346 175.510 -0.317 0.000 1.119 242 N CA 0.864 53.778 53.050 -0.226 0.000 0.851 242 N CB 0.280 38.589 38.487 -0.297 0.000 0.990 242 N HN 0.095 nan 8.380 nan 0.000 0.497 243 G N 1.811 110.540 108.800 -0.119 0.000 2.160 243 G HA2 -0.342 3.625 3.960 0.010 0.000 0.251 243 G HA3 -0.342 3.625 3.960 0.010 0.000 0.251 243 G C 1.051 176.003 174.900 0.088 0.000 1.008 243 G CA 0.237 45.351 45.100 0.024 0.000 0.724 243 G HN 0.369 nan 8.290 nan 0.000 0.514 244 R N -0.082 120.391 120.500 -0.046 0.000 2.193 244 R HA 0.396 4.742 4.340 0.010 0.000 0.213 244 R C 1.589 178.047 176.300 0.264 0.000 1.055 244 R CA 1.135 57.324 56.100 0.148 0.000 0.995 244 R CB 0.090 30.422 30.300 0.053 0.000 0.893 244 R HN 1.320 nan 8.270 nan 0.000 0.459 245 G N -1.585 107.223 108.800 0.015 0.000 2.369 245 G HA2 -0.111 3.856 3.960 0.010 0.000 0.295 245 G HA3 -0.111 3.856 3.960 0.010 0.000 0.295 245 G C 0.272 175.088 174.900 -0.138 0.000 1.298 245 G CA -0.562 44.530 45.100 -0.014 0.000 0.940 245 G HN -0.174 nan 8.290 nan 0.000 0.536 246 V N 0.409 120.163 119.914 -0.267 0.000 2.332 246 V HA -0.203 3.923 4.120 0.010 0.000 0.248 246 V C 2.522 178.578 176.094 -0.063 0.000 1.055 246 V CA 3.087 65.249 62.300 -0.231 0.000 1.038 246 V CB -1.408 30.207 31.823 -0.347 0.000 0.651 246 V HN 0.843 nan 8.190 nan 0.000 0.450 247 Y N 0.817 121.088 120.300 -0.047 0.000 2.207 247 Y HA -0.196 4.361 4.550 0.011 0.000 0.287 247 Y C 2.399 178.308 175.900 0.016 0.000 1.156 247 Y CA 1.910 60.001 58.100 -0.014 0.000 1.182 247 Y CB -0.637 37.818 38.460 -0.009 0.000 0.979 247 Y HN 0.321 nan 8.280 nan 0.000 0.521 248 E N 1.005 120.694 120.200 -0.851 0.000 2.072 248 E HA -0.130 4.227 4.350 0.010 0.000 0.190 248 E C 2.405 178.880 176.600 -0.209 0.000 0.982 248 E CA 0.893 56.947 56.400 -0.577 0.000 0.803 248 E CB -0.250 29.075 29.700 -0.626 0.000 0.755 248 E HN 0.584 nan 8.360 nan 0.000 0.453 249 A N 0.901 123.648 122.820 -0.121 0.000 1.978 249 A HA -0.195 4.131 4.320 0.010 0.000 0.220 249 A C 1.869 179.444 177.584 -0.014 0.000 1.170 249 A CA 1.315 53.344 52.037 -0.013 0.000 0.636 249 A CB -0.329 18.745 19.000 0.124 0.000 0.810 249 A HN 0.310 nan 8.150 nan 0.000 0.448 250 Q N -1.509 118.284 119.800 -0.012 0.000 2.280 250 Q HA 0.293 4.639 4.340 0.010 0.000 0.202 250 Q C 0.822 176.825 176.000 0.005 0.000 0.903 250 Q CA 0.256 56.062 55.803 0.005 0.000 0.948 250 Q CB 0.162 28.911 28.738 0.019 0.000 1.058 250 Q HN 0.861 nan 8.270 nan 0.000 0.493 251 G N 1.061 109.856 108.800 -0.009 0.000 2.137 251 G HA2 -0.254 3.712 3.960 0.010 0.000 0.237 251 G HA3 -0.254 3.712 3.960 0.010 0.000 0.237 251 G C 0.381 175.298 174.900 0.028 0.000 1.002 251 G CA -0.028 45.071 45.100 -0.002 0.000 0.702 251 G HN 0.395 nan 8.290 nan 0.000 0.515 252 L N -0.208 121.059 121.223 0.073 0.000 2.700 252 L HA 0.320 4.666 4.340 0.010 0.000 0.234 252 L C 1.202 178.191 176.870 0.198 0.000 1.156 252 L CA -0.367 54.552 54.840 0.132 0.000 0.946 252 L CB 0.293 42.457 42.059 0.175 0.000 1.216 252 L HN 0.250 nan 8.230 nan 0.000 0.493 253 E N 1.303 121.601 120.200 0.163 0.000 2.652 253 E HA 0.121 4.477 4.350 0.010 0.000 0.255 253 E C 1.286 177.949 176.600 0.105 0.000 0.952 253 E CA 1.186 57.694 56.400 0.180 0.000 0.947 253 E CB 0.292 30.038 29.700 0.076 0.000 0.912 253 E HN 0.352 nan 8.360 nan 0.000 0.489 254 G N 3.927 112.783 108.800 0.093 0.000 2.199 254 G HA2 -0.340 3.626 3.960 0.010 0.000 0.254 254 G HA3 -0.340 3.626 3.960 0.010 0.000 0.254 254 G C 0.782 175.671 174.900 -0.018 0.000 0.982 254 G CA 0.554 45.666 45.100 0.020 0.000 0.632 254 G HN 0.564 nan 8.290 nan 0.000 0.529 255 Q N -0.568 119.228 119.800 -0.006 0.000 2.281 255 Q HA 0.328 4.674 4.340 0.010 0.000 0.215 255 Q C 0.465 176.408 176.000 -0.094 0.000 0.867 255 Q CA 0.045 55.824 55.803 -0.039 0.000 0.940 255 Q CB 0.912 29.645 28.738 -0.009 0.000 1.111 255 Q HN 0.498 nan 8.270 nan 0.000 0.513 256 I N 1.889 122.371 120.570 -0.147 0.000 2.315 256 I HA 0.052 4.228 4.170 0.010 0.000 0.291 256 I C 0.804 176.721 176.117 -0.333 0.000 1.006 256 I CA -0.111 61.037 61.300 -0.253 0.000 1.265 256 I CB 1.089 38.828 38.000 -0.435 0.000 1.387 256 I HN 0.032 nan 8.210 nan 0.000 0.475 257 D N 5.553 125.713 120.400 -0.399 0.000 2.117 257 D HA -0.080 4.566 4.640 0.010 0.000 0.198 257 D C -0.155 175.496 176.300 -1.082 0.000 0.982 257 D CA 1.910 55.453 54.000 -0.761 0.000 0.828 257 D CB 0.220 40.478 40.800 -0.903 0.000 0.967 257 D HN 0.316 nan 8.370 nan 0.000 0.464 258 F N -0.337 119.488 119.950 -0.210 0.000 2.581 258 F HA 0.369 4.903 4.527 0.012 0.000 0.311 258 F C -0.355 175.275 175.800 -0.284 0.000 1.113 258 F CA -1.062 56.782 58.000 -0.260 0.000 0.935 258 F CB 2.020 40.916 39.000 -0.174 0.000 1.232 258 F HN -0.435 nan 8.300 nan 0.000 0.445 259 V N 3.547 123.369 119.914 -0.153 0.000 2.448 259 V HA 0.570 4.697 4.120 0.010 0.000 0.295 259 V C -0.803 175.172 176.094 -0.198 0.000 1.025 259 V CA -0.887 61.271 62.300 -0.237 0.000 0.859 259 V CB 2.013 33.609 31.823 -0.379 0.000 0.988 259 V HN 0.648 nan 8.190 nan 0.000 0.431 260 V N 4.890 124.657 119.914 -0.244 0.000 2.532 260 V HA 1.021 5.148 4.120 0.010 0.000 0.295 260 V C 0.385 176.116 176.094 -0.606 0.000 1.041 260 V CA 0.671 62.732 62.300 -0.398 0.000 0.926 260 V CB 1.471 33.097 31.823 -0.328 0.000 0.992 260 V HN 1.039 nan 8.190 nan 0.000 0.457 261 G N 3.116 111.190 108.800 -1.210 0.000 2.749 261 G HA2 0.636 4.602 3.960 0.010 0.000 0.300 261 G HA3 0.636 4.602 3.960 0.010 0.000 0.300 261 G C -0.958 173.283 174.900 -1.099 0.000 1.352 261 G CA 0.121 44.511 45.100 -1.183 0.000 0.789 261 G HN 0.938 nan 8.290 nan 0.000 0.509 262 T N -1.407 112.874 114.554 -0.454 0.000 2.896 262 T HA 0.551 4.907 4.350 0.010 0.000 0.297 262 T C -0.593 174.305 174.700 0.330 0.000 1.108 262 T CA -0.489 61.525 62.100 -0.144 0.000 1.004 262 T CB 1.224 70.016 68.868 -0.127 0.000 1.159 262 T HN 0.208 nan 8.240 nan 0.000 0.499 263 F N 1.748 121.798 119.950 0.167 0.000 2.727 263 F HA 0.310 4.844 4.527 0.011 0.000 0.302 263 F C 1.770 177.623 175.800 0.087 0.000 1.097 263 F CA -0.535 57.554 58.000 0.148 0.000 1.330 263 F CB -0.616 38.459 39.000 0.125 0.000 1.084 263 F HN 0.565 nan 8.300 nan 0.000 0.578 267 V N 1.990 121.993 119.914 0.147 0.000 2.427 267 V HA 0.161 4.287 4.120 0.010 0.000 0.248 267 V C 1.811 177.923 176.094 0.030 0.000 1.051 267 V CA 1.877 64.207 62.300 0.051 0.000 1.048 267 V CB -1.019 30.816 31.823 0.021 0.000 0.666 267 V HN 0.972 nan 8.190 nan 0.000 0.456 268 G N -0.479 108.366 108.800 0.075 0.000 2.165 268 G HA2 -0.224 3.743 3.960 0.010 0.000 0.226 268 G HA3 -0.224 3.743 3.960 0.010 0.000 0.226 268 G C 0.222 175.138 174.900 0.026 0.000 1.035 268 G CA 0.671 45.799 45.100 0.047 0.000 0.744 268 G HN 0.646 nan 8.290 nan 0.000 0.501 269 T N -2.358 112.238 114.554 0.069 0.000 2.352 269 T HA 0.753 5.109 4.350 0.010 0.000 0.186 269 T C -0.549 174.235 174.700 0.140 0.000 0.706 269 T CA 0.748 62.892 62.100 0.075 0.000 1.355 269 T CB 1.471 70.361 68.868 0.036 0.000 2.156 269 T HN 1.289 nan 8.240 nan 0.000 0.441 270 V N -0.111 119.920 119.914 0.195 0.000 2.971 270 V HA 0.818 4.944 4.120 0.010 0.000 0.309 270 V C -0.446 175.814 176.094 0.277 0.000 1.130 270 V CA 0.836 63.251 62.300 0.192 0.000 0.964 270 V CB 1.240 33.129 31.823 0.110 0.000 1.029 270 V HN 1.549 nan 8.190 nan 0.000 0.427 271 G N 2.878 111.757 108.800 0.132 0.000 2.339 271 G HA2 0.530 4.497 3.960 0.010 0.000 0.381 271 G HA3 0.530 4.497 3.960 0.010 0.000 0.381 271 G C -0.521 174.182 174.900 -0.328 0.000 1.400 271 G CA 0.018 45.074 45.100 -0.073 0.000 1.002 271 G HN 1.614 nan 8.290 nan 0.000 0.633 272 G N -1.341 107.241 108.800 -0.363 0.000 2.658 272 G HA2 1.160 5.126 3.960 0.010 0.000 0.292 272 G HA3 1.160 5.126 3.960 0.010 0.000 0.292 272 G C -0.944 173.870 174.900 -0.142 0.000 1.320 272 G CA -0.029 44.880 45.100 -0.319 0.000 0.933 272 G HN 1.975 nan 8.290 nan 0.000 0.476 273 F N -1.974 117.891 119.950 -0.141 0.000 2.713 273 F HA 0.781 5.314 4.527 0.010 0.000 0.311 273 F C -1.487 174.355 175.800 0.071 0.000 1.141 273 F CA -1.466 56.570 58.000 0.061 0.000 0.939 273 F CB 1.524 40.534 39.000 0.017 0.000 1.325 273 F HN 0.477 nan 8.300 nan 0.000 0.453 274 V N 2.374 122.565 119.914 0.463 0.000 2.638 274 V HA 0.757 4.884 4.120 0.010 0.000 0.306 274 V C -0.634 175.725 176.094 0.442 0.000 1.052 274 V CA -0.593 61.914 62.300 0.345 0.000 0.885 274 V CB 1.705 33.751 31.823 0.371 0.000 0.999 274 V HN 1.048 nan 8.190 nan 0.000 0.424 275 V N 1.312 121.316 119.914 0.151 0.000 2.919 275 V HA 1.040 5.166 4.120 0.010 0.000 0.316 275 V C -0.323 175.530 176.094 -0.400 0.000 1.077 275 V CA -0.457 61.811 62.300 -0.054 0.000 0.977 275 V CB 1.934 33.738 31.823 -0.032 0.000 1.039 275 V HN 0.994 nan 8.190 nan 0.000 0.441 276 S N 0.955 116.331 115.700 -0.540 0.000 2.578 276 S HA 0.450 4.927 4.470 0.010 0.000 0.272 276 S C -0.517 173.905 174.600 -0.297 0.000 1.145 276 S CA -0.571 57.285 58.200 -0.573 0.000 0.835 276 S CB 1.896 64.466 63.200 -1.051 0.000 1.104 276 S HN 0.866 nan 8.310 nan 0.000 0.458 277 N N 1.349 119.929 118.700 -0.200 0.000 2.230 277 N HA 0.071 4.817 4.740 0.010 0.000 0.202 277 N C -0.275 175.209 175.510 -0.043 0.000 1.119 277 N CA -0.059 52.940 53.050 -0.085 0.000 0.851 277 N CB -0.046 38.393 38.487 -0.079 0.000 0.990 277 N HN 0.648 nan 8.380 nan 0.000 0.497 278 H N 2.629 121.629 119.070 -0.117 0.000 2.886 278 H HA 0.058 4.621 4.556 0.011 0.000 0.329 278 H C -1.422 173.959 175.328 0.089 0.000 1.044 278 H CA -0.813 55.227 56.048 -0.014 0.000 1.456 278 H CB 1.478 31.259 29.762 0.032 0.000 1.464 278 H HN -0.022 nan 8.280 nan 0.000 0.573 279 P HA -0.083 nan 4.420 nan 0.000 0.221 279 P C 0.475 177.924 177.300 0.249 0.000 1.145 279 P CA 1.466 64.622 63.100 0.095 0.000 0.795 279 P CB 0.289 31.974 31.700 -0.025 0.000 0.775 280 K N -2.358 118.346 120.400 0.506 0.000 2.358 280 K HA 0.103 4.429 4.320 0.010 0.000 0.197 280 K C 1.427 178.174 176.600 0.246 0.000 1.025 280 K CA -0.264 56.208 56.287 0.308 0.000 1.104 280 K CB -0.336 32.319 32.500 0.260 0.000 0.855 280 K HN -0.010 nan 8.250 nan 0.000 0.531 281 F N 3.078 123.138 119.950 0.182 0.000 2.065 281 F HA -0.220 4.316 4.527 0.014 0.000 0.298 281 F C 1.556 177.370 175.800 0.023 0.000 1.112 281 F CA 1.775 59.841 58.000 0.110 0.000 1.212 281 F CB 0.068 39.171 39.000 0.171 0.000 0.975 281 F HN 0.027 nan 8.300 nan 0.000 0.476 282 E N -0.067 120.076 120.200 -0.096 0.000 2.516 282 E HA -0.015 4.342 4.350 0.010 0.000 0.199 282 E C 2.072 178.516 176.600 -0.259 0.000 1.069 282 E CA 0.443 56.663 56.400 -0.301 0.000 0.876 282 E CB -0.269 29.363 29.700 -0.112 0.000 0.843 282 E HN 0.503 nan 8.360 nan 0.000 0.530 283 A N 0.914 123.636 122.820 -0.163 0.000 2.121 283 A HA -0.071 4.255 4.320 0.010 0.000 0.218 283 A C 2.355 179.818 177.584 -0.201 0.000 1.154 283 A CA 0.461 52.417 52.037 -0.135 0.000 0.679 283 A CB -0.301 18.665 19.000 -0.057 0.000 0.795 283 A HN 0.109 nan 8.150 nan 0.000 0.458 284 V N 0.328 120.057 119.914 -0.310 0.000 2.453 284 V HA -0.317 3.809 4.120 0.010 0.000 0.252 284 V C 2.558 178.437 176.094 -0.358 0.000 1.068 284 V CA 2.245 64.345 62.300 -0.332 0.000 1.070 284 V CB -0.830 30.708 31.823 -0.475 0.000 0.664 284 V HN 0.587 nan 8.190 nan 0.000 0.461 285 R N -0.374 119.839 120.500 -0.479 0.000 2.127 285 R HA -0.111 4.235 4.340 0.010 0.000 0.238 285 R C 2.126 178.316 176.300 -0.184 0.000 1.134 285 R CA 1.251 57.032 56.100 -0.531 0.000 0.975 285 R CB -0.366 29.633 30.300 -0.502 0.000 0.865 285 R HN 0.446 nan 8.270 nan 0.000 0.447 286 L N -0.589 120.546 121.223 -0.148 0.000 2.395 286 L HA 0.001 4.348 4.340 0.010 0.000 0.218 286 L C 2.089 178.927 176.870 -0.055 0.000 1.130 286 L CA 0.721 55.514 54.840 -0.080 0.000 0.826 286 L CB -0.072 41.947 42.059 -0.067 0.000 0.941 286 L HN 0.201 nan 8.230 nan 0.000 0.451 287 A N -2.032 120.752 122.820 -0.061 0.000 2.287 287 A HA 0.052 4.378 4.320 0.010 0.000 0.214 287 A C 0.842 178.437 177.584 0.018 0.000 1.228 287 A CA -0.212 51.814 52.037 -0.019 0.000 0.939 287 A CB -0.094 18.886 19.000 -0.033 0.000 0.992 287 A HN 0.344 nan 8.150 nan 0.000 0.502 288 C N 1.918 121.223 119.300 0.009 0.000 2.416 288 C HA 0.416 4.883 4.460 0.010 0.000 0.355 288 C C 1.831 176.922 174.990 0.168 0.000 1.211 288 C CA -0.465 58.604 59.018 0.085 0.000 1.699 288 C CB -1.413 26.378 27.740 0.085 0.000 2.310 288 C HN 0.652 nan 8.230 nan 0.000 0.539 289 R N 3.826 124.450 120.500 0.206 0.000 2.091 289 R HA -0.081 4.265 4.340 0.010 0.000 0.238 289 R C -0.851 175.647 176.300 0.330 0.000 1.136 289 R CA 1.758 58.064 56.100 0.344 0.000 0.959 289 R CB -0.864 29.629 30.300 0.321 0.000 0.856 289 R HN 0.593 nan 8.270 nan 0.000 0.437 290 P HA -0.116 nan 4.420 nan 0.000 0.233 290 P C 0.383 177.874 177.300 0.319 0.000 1.167 290 P CA 0.869 64.144 63.100 0.291 0.000 0.770 290 P CB 0.031 31.890 31.700 0.265 0.000 0.837 291 Y N -0.063 120.309 120.300 0.119 0.000 2.231 291 Y HA 0.013 4.567 4.550 0.007 0.000 0.294 291 Y C 1.960 177.744 175.900 -0.194 0.000 1.120 291 Y CA 1.247 59.238 58.100 -0.182 0.000 1.141 291 Y CB -0.568 37.634 38.460 -0.430 0.000 1.022 291 Y HN -0.223 nan 8.280 nan 0.000 0.523 292 I N -1.040 119.425 120.570 -0.174 0.000 2.286 292 I HA -0.220 3.956 4.170 0.010 0.000 0.245 292 I C 0.505 176.299 176.117 -0.539 0.000 1.104 292 I CA 1.038 62.047 61.300 -0.485 0.000 1.397 292 I CB -0.200 37.366 38.000 -0.723 0.000 1.072 292 I HN 0.028 nan 8.210 nan 0.000 0.417 293 F N 0.542 120.460 119.950 -0.053 0.000 2.986 293 F HA 0.307 4.832 4.527 -0.002 0.000 0.297 293 F C 0.464 176.238 175.800 -0.043 0.000 1.210 293 F CA 0.028 58.004 58.000 -0.039 0.000 1.346 293 F CB 0.123 39.118 39.000 -0.009 0.000 1.007 293 F HN -0.185 nan 8.300 nan 0.000 0.512 294 T N -0.241 114.316 114.554 0.006 0.000 2.853 294 T HA 0.735 5.091 4.350 0.010 0.000 0.311 294 T C -0.848 173.796 174.700 -0.094 0.000 1.307 294 T CA -0.639 61.455 62.100 -0.009 0.000 1.019 294 T CB 1.141 70.020 68.868 0.019 0.000 1.264 294 T HN 0.141 nan 8.240 nan 0.000 0.497 295 A N 2.372 125.150 122.820 -0.071 0.000 2.407 295 A HA 0.607 4.933 4.320 0.010 0.000 0.248 295 A C 0.891 178.390 177.584 -0.142 0.000 1.082 295 A CA 0.101 52.072 52.037 -0.110 0.000 0.785 295 A CB -0.189 18.767 19.000 -0.073 0.000 1.020 295 A HN 1.280 nan 8.150 nan 0.000 0.489 296 S N 1.883 117.455 115.700 -0.213 0.000 2.596 296 S HA 0.441 4.918 4.470 0.010 0.000 0.260 296 S C 0.213 174.775 174.600 -0.063 0.000 1.336 296 S CA -0.556 57.523 58.200 -0.202 0.000 0.993 296 S CB 0.015 62.964 63.200 -0.418 0.000 0.923 296 S HN 0.549 nan 8.310 nan 0.000 0.567 297 L N 1.493 122.764 121.223 0.080 0.000 2.473 297 L HA 0.325 4.671 4.340 0.010 0.000 0.268 297 L C -2.076 174.838 176.870 0.073 0.000 1.215 297 L CA -1.992 52.901 54.840 0.087 0.000 0.823 297 L CB -0.117 42.011 42.059 0.115 0.000 1.099 297 L HN 0.482 nan 8.230 nan 0.000 0.483 298 P HA 0.055 nan 4.420 nan 0.000 0.269 298 P C -2.108 175.147 177.300 -0.076 0.000 1.215 298 P CA -1.021 62.060 63.100 -0.031 0.000 0.780 298 P CB 0.138 31.835 31.700 -0.004 0.000 0.898 299 P HA -0.247 nan 4.420 nan 0.000 0.216 299 P C 1.581 178.832 177.300 -0.081 0.000 1.153 299 P CA 2.092 65.133 63.100 -0.099 0.000 0.858 299 P CB -0.344 31.430 31.700 0.124 0.000 0.789 300 S N -1.475 114.219 115.700 -0.011 0.000 2.399 300 S HA -0.118 4.359 4.470 0.010 0.000 0.231 300 S C 1.994 176.564 174.600 -0.049 0.000 1.022 300 S CA 1.402 59.595 58.200 -0.012 0.000 0.983 300 S CB -1.665 61.542 63.200 0.010 0.000 0.803 300 S HN -0.043 nan 8.310 nan 0.000 0.480 301 V N 2.511 122.396 119.914 -0.049 0.000 2.307 301 V HA -0.127 4.000 4.120 0.010 0.000 0.245 301 V C 2.825 178.869 176.094 -0.084 0.000 1.045 301 V CA 1.631 63.909 62.300 -0.035 0.000 1.024 301 V CB -0.761 31.074 31.823 0.020 0.000 0.651 301 V HN 0.651 nan 8.190 nan 0.000 0.449 302 V N -1.102 118.724 119.914 -0.146 0.000 2.667 302 V HA -0.029 4.097 4.120 0.010 0.000 0.252 302 V C 2.410 178.369 176.094 -0.224 0.000 1.065 302 V CA 1.609 63.780 62.300 -0.215 0.000 1.083 302 V CB -1.257 30.329 31.823 -0.396 0.000 0.692 302 V HN 0.372 nan 8.190 nan 0.000 0.468 303 A N 2.118 124.832 122.820 -0.178 0.000 1.872 303 A HA -0.124 4.203 4.320 0.010 0.000 0.214 303 A C 2.532 180.046 177.584 -0.117 0.000 1.187 303 A CA 2.519 54.483 52.037 -0.122 0.000 0.614 303 A CB -1.269 17.697 19.000 -0.057 0.000 0.826 303 A HN 0.725 nan 8.150 nan 0.000 0.442 304 T N -1.776 112.710 114.554 -0.113 0.000 2.788 304 T HA 0.016 4.372 4.350 0.010 0.000 0.268 304 T C 1.958 176.549 174.700 -0.180 0.000 1.044 304 T CA 1.714 63.745 62.100 -0.115 0.000 1.139 304 T CB -0.645 68.167 68.868 -0.094 0.000 0.867 304 T HN 0.549 nan 8.240 nan 0.000 0.454 305 A N 1.732 124.386 122.820 -0.276 0.000 1.902 305 A HA -0.050 4.276 4.320 0.010 0.000 0.217 305 A C 2.656 179.992 177.584 -0.413 0.000 1.181 305 A CA 2.195 53.927 52.037 -0.509 0.000 0.623 305 A CB -1.566 16.836 19.000 -0.997 0.000 0.818 305 A HN 0.548 nan 8.150 nan 0.000 0.443 306 T N -0.183 114.192 114.554 -0.298 0.000 2.684 306 T HA -0.139 4.217 4.350 0.010 0.000 0.267 306 T C 2.033 176.648 174.700 -0.142 0.000 1.036 306 T CA 2.062 64.040 62.100 -0.203 0.000 1.148 306 T CB -0.596 68.182 68.868 -0.149 0.000 0.863 306 T HN 0.562 nan 8.240 nan 0.000 0.436 307 T N 1.312 115.796 114.554 -0.116 0.000 2.708 307 T HA -0.103 4.254 4.350 0.010 0.000 0.266 307 T C 2.334 176.994 174.700 -0.067 0.000 1.037 307 T CA 1.476 63.534 62.100 -0.069 0.000 1.146 307 T CB -0.480 68.357 68.868 -0.051 0.000 0.865 307 T HN 0.365 nan 8.240 nan 0.000 0.435 308 S N 0.642 116.282 115.700 -0.100 0.000 2.356 308 S HA -0.063 4.414 4.470 0.010 0.000 0.223 308 S C 2.071 176.626 174.600 -0.076 0.000 1.032 308 S CA 1.000 59.152 58.200 -0.080 0.000 1.005 308 S CB -0.539 62.600 63.200 -0.102 0.000 0.867 308 S HN 0.448 nan 8.310 nan 0.000 0.449 309 I N 1.180 121.660 120.570 -0.149 0.000 2.163 309 I HA -0.224 3.953 4.170 0.010 0.000 0.243 309 I C 2.861 178.996 176.117 0.031 0.000 1.085 309 I CA 1.464 62.671 61.300 -0.154 0.000 1.347 309 I CB -0.343 37.499 38.000 -0.263 0.000 1.044 309 I HN 0.268 nan 8.210 nan 0.000 0.408 310 R N 0.708 121.211 120.500 0.005 0.000 2.096 310 R HA -0.141 4.205 4.340 0.010 0.000 0.235 310 R C 2.290 178.616 176.300 0.043 0.000 1.127 310 R CA 1.192 57.316 56.100 0.040 0.000 0.968 310 R CB -0.236 30.068 30.300 0.007 0.000 0.861 310 R HN 0.388 nan 8.270 nan 0.000 0.440 311 K N 0.646 121.062 120.400 0.026 0.000 2.097 311 K HA -0.070 4.256 4.320 0.010 0.000 0.205 311 K C 2.054 178.680 176.600 0.043 0.000 1.050 311 K CA 0.924 57.225 56.287 0.024 0.000 0.938 311 K CB -0.102 32.407 32.500 0.016 0.000 0.718 311 K HN 0.158 nan 8.250 nan 0.000 0.442 312 L N 0.728 122.010 121.223 0.098 0.000 2.265 312 L HA -0.137 4.209 4.340 0.010 0.000 0.215 312 L C 2.325 179.304 176.870 0.182 0.000 1.117 312 L CA 0.814 55.762 54.840 0.180 0.000 0.782 312 L CB -0.333 41.875 42.059 0.249 0.000 0.914 312 L HN 0.260 nan 8.230 nan 0.000 0.441 313 M N -0.837 118.834 119.600 0.117 0.000 2.279 313 M HA -0.123 4.364 4.480 0.010 0.000 0.264 313 M C 1.312 177.501 176.300 -0.186 0.000 1.062 313 M CA 1.934 57.167 55.300 -0.112 0.000 1.099 313 M CB -0.328 32.207 32.600 -0.108 0.000 1.394 313 M HN 0.369 nan 8.290 nan 0.000 0.426 314 T N -3.672 110.776 114.554 -0.176 0.000 3.460 314 T HA 0.512 4.868 4.350 0.010 0.000 0.304 314 T C 0.285 174.756 174.700 -0.381 0.000 0.991 314 T CA -0.372 61.523 62.100 -0.342 0.000 0.975 314 T CB 0.134 68.939 68.868 -0.105 0.000 1.196 314 T HN 0.174 nan 8.240 nan 0.000 0.490 315 A N 1.394 124.055 122.820 -0.265 0.000 3.077 315 A HA 0.289 4.615 4.320 0.010 0.000 0.255 315 A C 1.400 178.932 177.584 -0.086 0.000 1.728 315 A CA -0.417 51.557 52.037 -0.105 0.000 1.383 315 A CB -0.793 18.208 19.000 0.003 0.000 1.097 315 A HN 0.612 nan 8.150 nan 0.000 0.634 316 H N 0.178 119.285 119.070 0.061 0.000 2.357 316 H HA -0.144 4.418 4.556 0.011 0.000 0.301 316 H C 1.892 177.259 175.328 0.064 0.000 1.082 316 H CA 1.862 57.947 56.048 0.061 0.000 1.342 316 H CB 0.054 29.839 29.762 0.038 0.000 1.389 316 H HN 0.859 nan 8.280 nan 0.000 0.511 317 E N 1.438 121.734 120.200 0.161 0.000 2.077 317 E HA -0.162 4.194 4.350 0.010 0.000 0.193 317 E C 1.934 178.589 176.600 0.091 0.000 0.989 317 E CA 0.984 57.449 56.400 0.108 0.000 0.800 317 E CB 0.180 29.927 29.700 0.079 0.000 0.746 317 E HN 0.350 nan 8.360 nan 0.000 0.452 318 K N 0.195 120.641 120.400 0.077 0.000 2.026 318 K HA -0.172 4.154 4.320 0.010 0.000 0.208 318 K C 2.395 179.034 176.600 0.065 0.000 1.048 318 K CA 1.367 57.688 56.287 0.057 0.000 0.929 318 K CB -0.174 32.355 32.500 0.049 0.000 0.713 318 K HN -0.011 nan 8.250 nan 0.000 0.439 319 R N 1.137 121.705 120.500 0.114 0.000 2.112 319 R HA -0.189 4.158 4.340 0.010 0.000 0.242 319 R C 2.125 178.561 176.300 0.226 0.000 1.137 319 R CA 1.812 58.026 56.100 0.190 0.000 0.944 319 R CB 0.001 30.458 30.300 0.261 0.000 0.857 319 R HN 0.145 nan 8.270 nan 0.000 0.435 320 E N -0.004 120.312 120.200 0.193 0.000 2.077 320 E HA -0.200 4.157 4.350 0.010 0.000 0.193 320 E C 2.113 178.799 176.600 0.143 0.000 0.989 320 E CA 1.128 57.634 56.400 0.177 0.000 0.800 320 E CB -0.182 29.591 29.700 0.123 0.000 0.746 320 E HN 0.366 nan 8.360 nan 0.000 0.452 321 R N 0.215 120.771 120.500 0.093 0.000 2.075 321 R HA -0.114 4.233 4.340 0.010 0.000 0.232 321 R C 2.470 178.792 176.300 0.036 0.000 1.126 321 R CA 0.758 56.897 56.100 0.064 0.000 0.963 321 R CB -0.429 29.900 30.300 0.048 0.000 0.858 321 R HN 0.090 nan 8.270 nan 0.000 0.435 322 L N -0.044 121.160 121.223 -0.032 0.000 1.989 322 L HA -0.175 4.171 4.340 0.010 0.000 0.211 322 L C 1.673 178.428 176.870 -0.193 0.000 1.071 322 L CA 1.846 56.573 54.840 -0.188 0.000 0.749 322 L CB -0.653 41.147 42.059 -0.432 0.000 0.890 322 L HN 0.193 nan 8.230 nan 0.000 0.431 323 W N -0.909 120.356 121.300 -0.060 0.000 2.388 323 W HA -0.129 4.537 4.660 0.010 0.000 0.294 323 W C 3.077 179.581 176.519 -0.025 0.000 1.212 323 W CA 1.367 58.680 57.345 -0.053 0.000 1.271 323 W CB -0.570 28.854 29.460 -0.059 0.000 1.126 323 W HN 0.239 nan 8.180 nan 0.000 0.535 324 S N 0.554 116.376 115.700 0.204 0.000 2.356 324 S HA -0.220 4.257 4.470 0.010 0.000 0.223 324 S C 1.787 176.442 174.600 0.092 0.000 1.032 324 S CA 1.887 60.163 58.200 0.127 0.000 1.005 324 S CB -0.504 62.752 63.200 0.093 0.000 0.867 324 S HN 0.205 nan 8.310 nan 0.000 0.449 325 N N 1.896 120.636 118.700 0.066 0.000 2.069 325 N HA -0.024 4.722 4.740 0.010 0.000 0.191 325 N C 1.944 177.474 175.510 0.035 0.000 1.031 325 N CA 1.468 54.544 53.050 0.043 0.000 0.852 325 N CB -1.023 37.493 38.487 0.048 0.000 1.018 325 N HN 0.520 nan 8.380 nan 0.000 0.423 326 A N 1.543 124.379 122.820 0.027 0.000 1.902 326 A HA -0.119 4.207 4.320 0.010 0.000 0.217 326 A C 2.264 179.919 177.584 0.118 0.000 1.181 326 A CA 1.256 53.319 52.037 0.044 0.000 0.623 326 A CB -0.442 18.537 19.000 -0.036 0.000 0.818 326 A HN 0.244 nan 8.150 nan 0.000 0.443 327 R N -0.644 119.941 120.500 0.143 0.000 2.096 327 R HA -0.073 4.273 4.340 0.010 0.000 0.235 327 R C 2.474 178.842 176.300 0.114 0.000 1.127 327 R CA 1.179 57.359 56.100 0.132 0.000 0.968 327 R CB -0.440 29.931 30.300 0.118 0.000 0.861 327 R HN 0.524 nan 8.270 nan 0.000 0.440 328 A N 1.093 123.962 122.820 0.082 0.000 1.898 328 A HA -0.143 4.184 4.320 0.010 0.000 0.216 328 A C 2.067 179.676 177.584 0.042 0.000 1.181 328 A CA 0.974 53.045 52.037 0.057 0.000 0.620 328 A CB -0.398 18.626 19.000 0.041 0.000 0.819 328 A HN 0.221 nan 8.150 nan 0.000 0.442 329 L N -0.987 120.252 121.223 0.027 0.000 2.027 329 L HA -0.151 4.195 4.340 0.010 0.000 0.206 329 L C 2.443 179.305 176.870 -0.014 0.000 1.074 329 L CA 2.515 57.338 54.840 -0.028 0.000 0.745 329 L CB -0.747 41.275 42.059 -0.062 0.000 0.898 329 L HN 0.614 nan 8.230 nan 0.000 0.433 330 H N -0.563 118.491 119.070 -0.027 0.000 2.319 330 H HA -0.126 4.437 4.556 0.010 0.000 0.299 330 H C 1.912 177.244 175.328 0.007 0.000 1.092 330 H CA 1.845 57.889 56.048 -0.007 0.000 1.302 330 H CB -0.272 29.516 29.762 0.043 0.000 1.373 330 H HN 0.477 nan 8.280 nan 0.000 0.497 331 G N -0.599 108.326 108.800 0.207 0.000 2.422 331 G HA2 -0.221 3.745 3.960 0.010 0.000 0.218 331 G HA3 -0.221 3.745 3.960 0.010 0.000 0.218 331 G C 1.957 176.895 174.900 0.063 0.000 1.146 331 G CA 0.755 45.941 45.100 0.144 0.000 0.769 331 G HN 0.542 nan 8.290 nan 0.000 0.547 332 G N 0.690 109.510 108.800 0.034 0.000 2.394 332 G HA2 -0.063 3.903 3.960 0.010 0.000 0.215 332 G HA3 -0.063 3.903 3.960 0.010 0.000 0.215 332 G C 1.793 176.708 174.900 0.025 0.000 1.165 332 G CA 0.551 45.666 45.100 0.024 0.000 0.784 332 G HN 0.410 nan 8.290 nan 0.000 0.535 333 L N 0.042 121.239 121.223 -0.043 0.000 2.056 333 L HA 0.007 4.354 4.340 0.010 0.000 0.207 333 L C 2.792 179.734 176.870 0.120 0.000 1.078 333 L CA 1.301 56.142 54.840 0.003 0.000 0.749 333 L CB -0.298 41.577 42.059 -0.306 0.000 0.901 333 L HN 0.193 nan 8.230 nan 0.000 0.433 334 K N 0.512 120.906 120.400 -0.009 0.000 2.057 334 K HA -0.171 4.155 4.320 0.010 0.000 0.207 334 K C 2.147 178.767 176.600 0.034 0.000 1.049 334 K CA 1.321 57.611 56.287 0.006 0.000 0.931 334 K CB -0.064 32.418 32.500 -0.029 0.000 0.714 334 K HN 0.255 nan 8.250 nan 0.000 0.440 335 A N 1.006 123.849 122.820 0.038 0.000 1.972 335 A HA -0.141 4.185 4.320 0.010 0.000 0.219 335 A C 2.022 179.614 177.584 0.013 0.000 1.169 335 A CA 1.487 53.541 52.037 0.029 0.000 0.635 335 A CB -0.417 18.604 19.000 0.035 0.000 0.810 335 A HN 0.352 nan 8.150 nan 0.000 0.446 336 M N -1.691 117.926 119.600 0.029 0.000 2.460 336 M HA 0.067 4.554 4.480 0.010 0.000 0.263 336 M C 1.451 177.659 176.300 -0.153 0.000 1.071 336 M CA 1.116 56.403 55.300 -0.021 0.000 1.096 336 M CB 0.073 32.717 32.600 0.074 0.000 1.408 336 M HN 0.669 nan 8.290 nan 0.000 0.463 337 G N -0.333 108.397 108.800 -0.116 0.000 2.168 337 G HA2 -0.199 3.767 3.960 0.010 0.000 0.197 337 G HA3 -0.199 3.767 3.960 0.010 0.000 0.197 337 G C -0.111 174.672 174.900 -0.195 0.000 0.997 337 G CA -0.774 44.232 45.100 -0.157 0.000 0.658 337 G HN 0.286 nan 8.290 nan 0.000 0.513 338 F N 1.302 121.244 119.950 -0.014 0.000 2.518 338 F HA 0.474 5.007 4.527 0.011 0.000 0.359 338 F C 1.298 177.084 175.800 -0.023 0.000 1.118 338 F CA -0.211 57.781 58.000 -0.013 0.000 1.287 338 F CB 0.650 39.624 39.000 -0.042 0.000 1.132 338 F HN 0.079 nan 8.300 nan 0.000 0.587 339 R N 4.366 124.985 120.500 0.198 0.000 2.267 339 R HA 0.432 4.778 4.340 0.010 0.000 0.319 339 R C -1.148 175.212 176.300 0.100 0.000 1.067 339 R CA -0.279 55.891 56.100 0.117 0.000 0.936 339 R CB 0.164 30.528 30.300 0.106 0.000 1.006 339 R HN 0.697 nan 8.270 nan 0.000 0.452 340 L N 2.807 124.058 121.223 0.046 0.000 2.358 340 L HA 0.395 4.741 4.340 0.010 0.000 0.268 340 L C 1.645 178.552 176.870 0.062 0.000 1.032 340 L CA -0.679 54.165 54.840 0.007 0.000 0.805 340 L CB 1.649 43.626 42.059 -0.137 0.000 1.253 340 L HN 0.862 nan 8.230 nan 0.000 0.452 341 G N -0.115 108.734 108.800 0.080 0.000 2.534 341 G HA2 -0.046 3.921 3.960 0.010 0.000 0.217 341 G HA3 -0.046 3.921 3.960 0.010 0.000 0.217 341 G C 0.479 175.469 174.900 0.151 0.000 1.128 341 G CA 0.727 45.893 45.100 0.110 0.000 0.784 341 G HN 0.626 nan 8.290 nan 0.000 0.542 342 T N -3.266 111.410 114.554 0.203 0.000 2.912 342 T HA 0.509 4.865 4.350 0.010 0.000 0.299 342 T C 0.321 175.205 174.700 0.305 0.000 1.052 342 T CA -0.733 61.519 62.100 0.253 0.000 0.996 342 T CB 2.567 71.609 68.868 0.290 0.000 1.070 342 T HN -0.135 nan 8.240 nan 0.000 0.465 343 E N 1.518 121.846 120.200 0.212 0.000 2.152 343 E HA 0.040 4.396 4.350 0.010 0.000 0.192 343 E C 1.179 177.915 176.600 0.227 0.000 0.983 343 E CA 1.223 57.743 56.400 0.200 0.000 0.818 343 E CB 0.032 29.806 29.700 0.124 0.000 0.758 343 E HN 0.914 nan 8.360 nan 0.000 0.467 344 T N -2.632 111.980 114.554 0.097 0.000 2.930 344 T HA 0.290 4.646 4.350 0.010 0.000 0.290 344 T C -0.035 174.418 174.700 -0.412 0.000 1.052 344 T CA -0.942 61.094 62.100 -0.106 0.000 1.017 344 T CB 1.910 70.756 68.868 -0.036 0.000 1.137 344 T HN 0.039 nan 8.240 nan 0.000 0.511 345 C N 2.615 121.561 119.300 -0.590 0.000 2.459 345 C HA 0.347 4.814 4.460 0.010 0.000 0.358 345 C C 0.516 175.520 174.990 0.023 0.000 1.162 345 C CA -0.214 58.525 59.018 -0.465 0.000 1.559 345 C CB -2.214 25.377 27.740 -0.247 0.000 2.132 345 C HN 0.835 nan 8.230 nan 0.000 0.536 346 D N 2.143 122.626 120.400 0.139 0.000 2.417 346 D HA 0.133 4.780 4.640 0.010 0.000 0.207 346 D C 0.912 177.555 176.300 0.572 0.000 1.075 346 D CA 0.711 54.884 54.000 0.289 0.000 0.851 346 D CB 0.577 41.505 40.800 0.213 0.000 0.976 346 D HN 0.719 nan 8.370 nan 0.000 0.505 347 S N -1.135 114.849 115.700 0.474 0.000 2.790 347 S HA 0.635 5.112 4.470 0.010 0.000 0.292 347 S C -0.011 174.625 174.600 0.059 0.000 1.197 347 S CA -0.331 58.121 58.200 0.420 0.000 0.851 347 S CB 1.387 64.824 63.200 0.394 0.000 1.217 347 S HN -0.128 nan 8.310 nan 0.000 0.526 348 A N -0.082 122.729 122.820 -0.015 0.000 2.337 348 A HA 0.554 4.880 4.320 0.010 0.000 0.227 348 A C 0.188 177.893 177.584 0.202 0.000 1.259 348 A CA -0.230 51.748 52.037 -0.098 0.000 0.870 348 A CB -0.825 17.951 19.000 -0.373 0.000 0.927 348 A HN 0.629 nan 8.150 nan 0.000 0.497 349 I N 0.757 121.470 120.570 0.239 0.000 2.354 349 I HA 0.315 4.491 4.170 0.010 0.000 0.292 349 I C -0.965 175.274 176.117 0.202 0.000 0.989 349 I CA -0.661 60.793 61.300 0.257 0.000 1.188 349 I CB 2.096 40.252 38.000 0.260 0.000 1.342 349 I HN -0.143 nan 8.210 nan 0.000 0.457 350 V N 6.019 126.026 119.914 0.156 0.000 2.378 350 V HA 0.600 4.726 4.120 0.010 0.000 0.288 350 V C 0.183 176.309 176.094 0.052 0.000 1.016 350 V CA -0.581 61.787 62.300 0.112 0.000 0.840 350 V CB 1.441 33.285 31.823 0.034 0.000 0.994 350 V HN 0.802 nan 8.190 nan 0.000 0.431 351 A N 5.139 127.995 122.820 0.061 0.000 2.271 351 A HA 0.769 5.095 4.320 0.010 0.000 0.317 351 A C -0.498 177.092 177.584 0.011 0.000 1.245 351 A CA -0.468 51.599 52.037 0.050 0.000 0.857 351 A CB 1.062 20.110 19.000 0.080 0.000 1.175 351 A HN 0.636 nan 8.150 nan 0.000 0.512 352 V N 4.643 124.555 119.914 -0.003 0.000 2.406 352 V HA 0.265 4.391 4.120 0.010 0.000 0.272 352 V C 0.211 176.357 176.094 0.086 0.000 1.043 352 V CA 0.109 62.411 62.300 0.003 0.000 0.915 352 V CB 0.921 32.692 31.823 -0.087 0.000 0.988 352 V HN 0.920 nan 8.190 nan 0.000 0.466 353 M N 6.633 126.302 119.600 0.115 0.000 2.157 353 M HA 0.539 5.026 4.480 0.010 0.000 0.354 353 M C -0.775 175.634 176.300 0.181 0.000 1.170 353 M CA -0.075 55.306 55.300 0.135 0.000 1.060 353 M CB 1.099 33.764 32.600 0.108 0.000 1.615 353 M HN 0.410 nan 8.290 nan 0.000 0.460 354 L N 1.791 123.143 121.223 0.215 0.000 2.313 354 L HA 0.394 4.740 4.340 0.010 0.000 0.268 354 L C 1.126 178.142 176.870 0.244 0.000 1.010 354 L CA -0.613 54.353 54.840 0.210 0.000 0.814 354 L CB 1.582 43.751 42.059 0.183 0.000 1.304 354 L HN 0.711 nan 8.230 nan 0.000 0.441 355 E N 0.165 120.447 120.200 0.135 0.000 2.112 355 E HA -0.090 4.266 4.350 0.010 0.000 0.190 355 E C -0.751 175.845 176.600 -0.007 0.000 0.979 355 E CA 0.948 57.414 56.400 0.110 0.000 0.814 355 E CB 0.226 29.952 29.700 0.043 0.000 0.762 355 E HN 0.719 nan 8.360 nan 0.000 0.460 356 D N -2.323 117.870 120.400 -0.344 0.000 2.643 356 D HA -0.018 4.628 4.640 0.010 0.000 0.283 356 D C 0.300 175.901 176.300 -1.164 0.000 1.242 356 D CA -0.703 52.654 54.000 -1.071 0.000 0.863 356 D CB 0.477 40.966 40.800 -0.520 0.000 1.382 356 D HN -0.233 nan 8.370 nan 0.000 0.444 357 Q N -0.438 118.598 119.800 -1.274 0.000 2.084 357 Q HA -0.235 4.111 4.340 0.010 0.000 0.202 357 Q C 1.541 177.388 176.000 -0.255 0.000 0.978 357 Q CA 1.763 57.238 55.803 -0.547 0.000 0.844 357 Q CB 0.084 28.669 28.738 -0.255 0.000 0.898 357 Q HN 0.664 nan 8.270 nan 0.000 0.426 358 E N 0.020 120.079 120.200 -0.235 0.000 2.077 358 E HA -0.271 4.086 4.350 0.010 0.000 0.193 358 E C 2.022 178.573 176.600 -0.080 0.000 0.989 358 E CA 1.221 57.548 56.400 -0.121 0.000 0.800 358 E CB -0.023 29.615 29.700 -0.103 0.000 0.746 358 E HN 0.413 nan 8.360 nan 0.000 0.452 359 Q N -0.217 119.522 119.800 -0.101 0.000 2.084 359 Q HA -0.176 4.170 4.340 0.010 0.000 0.202 359 Q C 2.061 178.070 176.000 0.016 0.000 0.978 359 Q CA 1.480 57.264 55.803 -0.031 0.000 0.844 359 Q CB -0.144 28.579 28.738 -0.026 0.000 0.898 359 Q HN 0.353 nan 8.270 nan 0.000 0.426 360 A N 0.562 123.383 122.820 0.003 0.000 1.877 360 A HA -0.132 4.194 4.320 0.010 0.000 0.216 360 A C 2.236 179.869 177.584 0.081 0.000 1.186 360 A CA 1.685 53.761 52.037 0.066 0.000 0.620 360 A CB -0.943 18.112 19.000 0.092 0.000 0.822 360 A HN 0.522 nan 8.150 nan 0.000 0.443 361 A N -0.596 122.246 122.820 0.035 0.000 1.902 361 A HA -0.102 4.224 4.320 0.010 0.000 0.217 361 A C 2.272 179.942 177.584 0.142 0.000 1.181 361 A CA 1.789 53.874 52.037 0.080 0.000 0.623 361 A CB -0.544 18.460 19.000 0.007 0.000 0.818 361 A HN 0.533 nan 8.150 nan 0.000 0.443 362 M N -1.410 118.232 119.600 0.070 0.000 2.117 362 M HA -0.153 4.334 4.480 0.010 0.000 0.262 362 M C 2.360 178.688 176.300 0.047 0.000 1.065 362 M CA 1.322 56.651 55.300 0.049 0.000 1.114 362 M CB -0.404 32.208 32.600 0.021 0.000 1.361 362 M HN 0.320 nan 8.290 nan 0.000 0.408 363 M N -0.952 118.687 119.600 0.064 0.000 2.067 363 M HA -0.229 4.258 4.480 0.010 0.000 0.260 363 M C 2.074 178.375 176.300 0.002 0.000 1.069 363 M CA 1.866 57.186 55.300 0.034 0.000 1.117 363 M CB -1.267 31.380 32.600 0.079 0.000 1.334 363 M HN 0.506 nan 8.290 nan 0.000 0.407 364 W N 1.345 122.576 121.300 -0.114 0.000 2.335 364 W HA -0.289 4.378 4.660 0.011 0.000 0.311 364 W C 2.548 178.988 176.519 -0.132 0.000 1.213 364 W CA 2.300 59.557 57.345 -0.145 0.000 1.274 364 W CB -0.517 28.870 29.460 -0.122 0.000 1.148 364 W HN 0.308 nan 8.180 nan 0.000 0.498 365 Q N 0.535 120.320 119.800 -0.025 0.000 2.079 365 Q HA -0.103 4.243 4.340 0.010 0.000 0.200 365 Q C 2.244 178.093 176.000 -0.250 0.000 0.974 365 Q CA 2.574 58.248 55.803 -0.214 0.000 0.840 365 Q CB -0.837 27.902 28.738 0.001 0.000 0.898 365 Q HN 0.271 nan 8.270 nan 0.000 0.430 366 A N -0.029 122.692 122.820 -0.166 0.000 1.898 366 A HA -0.111 4.216 4.320 0.010 0.000 0.216 366 A C 2.073 179.521 177.584 -0.227 0.000 1.181 366 A CA 1.301 53.244 52.037 -0.157 0.000 0.620 366 A CB -0.714 18.225 19.000 -0.102 0.000 0.819 366 A HN 0.441 nan 8.150 nan 0.000 0.442 367 L N -1.206 119.829 121.223 -0.312 0.000 2.017 367 L HA -0.179 4.167 4.340 0.010 0.000 0.208 367 L C 2.567 179.223 176.870 -0.358 0.000 1.073 367 L CA 1.263 55.877 54.840 -0.377 0.000 0.745 367 L CB -0.595 41.158 42.059 -0.510 0.000 0.894 367 L HN 0.436 nan 8.230 nan 0.000 0.432 368 L N 0.075 121.002 121.223 -0.494 0.000 1.989 368 L HA -0.261 4.085 4.340 0.010 0.000 0.211 368 L C 2.083 178.789 176.870 -0.273 0.000 1.071 368 L CA 1.949 56.519 54.840 -0.450 0.000 0.749 368 L CB -0.658 40.957 42.059 -0.740 0.000 0.890 368 L HN 0.215 nan 8.230 nan 0.000 0.431 369 D N -0.565 119.685 120.400 -0.250 0.000 2.221 369 D HA -0.120 4.526 4.640 0.010 0.000 0.204 369 D C 1.966 178.191 176.300 -0.126 0.000 0.982 369 D CA 1.358 55.262 54.000 -0.160 0.000 0.857 369 D CB -0.349 40.370 40.800 -0.134 0.000 0.934 369 D HN 0.537 nan 8.370 nan 0.000 0.475 370 G N -1.035 107.680 108.800 -0.142 0.000 2.985 370 G HA2 0.290 4.256 3.960 0.010 0.000 0.209 370 G HA3 0.290 4.256 3.960 0.010 0.000 0.209 370 G C 1.031 175.874 174.900 -0.094 0.000 1.165 370 G CA 0.389 45.424 45.100 -0.108 0.000 0.776 370 G HN 0.441 nan 8.290 nan 0.000 0.541 371 G N -1.153 107.584 108.800 -0.105 0.000 2.173 371 G HA2 -0.012 3.955 3.960 0.010 0.000 0.174 371 G HA3 -0.012 3.955 3.960 0.010 0.000 0.174 371 G C -0.429 174.434 174.900 -0.063 0.000 1.025 371 G CA 0.053 45.110 45.100 -0.072 0.000 0.706 371 G HN 0.924 nan 8.290 nan 0.000 0.499 372 L N 0.156 121.317 121.223 -0.103 0.000 2.436 372 L HA 0.810 5.156 4.340 0.010 0.000 0.268 372 L C -1.027 175.787 176.870 -0.092 0.000 0.974 372 L CA -1.837 52.957 54.840 -0.077 0.000 0.826 372 L CB 1.622 43.604 42.059 -0.128 0.000 1.291 372 L HN 0.299 nan 8.230 nan 0.000 0.406 373 Y N 5.933 126.178 120.300 -0.092 0.000 2.331 373 Y HA 0.690 5.246 4.550 0.010 0.000 0.338 373 Y C -0.698 175.219 175.900 0.029 0.000 0.976 373 Y CA -0.453 57.607 58.100 -0.066 0.000 1.137 373 Y CB 1.281 39.733 38.460 -0.013 0.000 1.172 373 Y HN 0.552 nan 8.280 nan 0.000 0.478 374 V N 3.682 123.227 119.914 -0.615 0.000 3.126 374 V HA 0.519 4.645 4.120 0.010 0.000 0.314 374 V C -0.848 174.969 176.094 -0.462 0.000 1.138 374 V CA -1.257 60.825 62.300 -0.363 0.000 1.034 374 V CB 1.906 33.710 31.823 -0.033 0.000 1.075 374 V HN 0.894 nan 8.190 nan 0.000 0.442 375 N N 2.204 120.794 118.700 -0.183 0.000 2.488 375 N HA 0.348 5.094 4.740 0.010 0.000 0.274 375 N C -0.693 174.784 175.510 -0.055 0.000 1.111 375 N CA -0.506 52.494 53.050 -0.084 0.000 0.974 375 N CB 1.377 39.870 38.487 0.010 0.000 1.089 375 N HN 0.933 nan 8.380 nan 0.000 0.465 376 M N 3.401 122.875 119.600 -0.209 0.000 2.363 376 M HA 0.506 4.993 4.480 0.010 0.000 0.343 376 M C -1.323 174.911 176.300 -0.110 0.000 1.165 376 M CA -0.501 54.660 55.300 -0.232 0.000 1.046 376 M CB 1.439 33.664 32.600 -0.624 0.000 1.648 376 M HN 0.627 nan 8.290 nan 0.000 0.452 377 A N 5.240 128.044 122.820 -0.026 0.000 2.353 377 A HA 0.829 5.155 4.320 0.010 0.000 0.299 377 A C -1.153 176.449 177.584 0.029 0.000 1.089 377 A CA -0.766 51.282 52.037 0.018 0.000 0.736 377 A CB 1.135 20.154 19.000 0.031 0.000 1.195 377 A HN 0.990 nan 8.150 nan 0.000 0.447 378 R N 1.766 122.294 120.500 0.046 0.000 2.888 378 R HA 0.626 4.972 4.340 0.010 0.000 0.264 378 R C -3.023 173.294 176.300 0.029 0.000 1.045 378 R CA -2.108 54.039 56.100 0.079 0.000 0.962 378 R CB 1.394 31.785 30.300 0.150 0.000 1.210 378 R HN 0.375 nan 8.270 nan 0.000 0.479 379 P HA 0.030 nan 4.420 nan 0.000 0.266 379 P C -1.884 175.437 177.300 0.034 0.000 1.195 379 P CA -0.651 62.438 63.100 -0.018 0.000 0.768 379 P CB 0.318 32.004 31.700 -0.023 0.000 0.838 380 P HA 0.158 nan 4.420 nan 0.000 0.261 380 P C 0.756 178.025 177.300 -0.051 0.000 1.352 380 P CA 0.123 63.204 63.100 -0.032 0.000 0.891 380 P CB 0.111 31.791 31.700 -0.034 0.000 1.383 381 A N 0.756 123.559 122.820 -0.029 0.000 1.902 381 A HA -0.018 4.308 4.320 0.010 0.000 0.217 381 A C 1.409 178.959 177.584 -0.057 0.000 1.181 381 A CA 1.775 53.791 52.037 -0.036 0.000 0.623 381 A CB -1.253 17.751 19.000 0.007 0.000 0.818 381 A HN 0.417 nan 8.150 nan 0.000 0.443 382 T N -3.443 111.066 114.554 -0.075 0.000 2.948 382 T HA 0.598 4.955 4.350 0.010 0.000 0.285 382 T C -3.054 171.556 174.700 -0.150 0.000 1.019 382 T CA -2.381 59.649 62.100 -0.118 0.000 1.013 382 T CB 1.598 70.377 68.868 -0.149 0.000 1.117 382 T HN 0.047 nan 8.240 nan 0.000 0.533 383 P HA 0.309 nan 4.420 nan 0.000 0.272 383 P C -0.250 176.923 177.300 -0.213 0.000 1.223 383 P CA -0.354 62.647 63.100 -0.165 0.000 0.784 383 P CB 0.008 31.616 31.700 -0.153 0.000 0.923 384 A N 1.830 124.555 122.820 -0.158 0.000 2.567 384 A HA 0.365 4.691 4.320 0.010 0.000 0.240 384 A C 1.520 178.979 177.584 -0.208 0.000 1.053 384 A CA 0.956 52.902 52.037 -0.151 0.000 0.755 384 A CB -1.542 17.423 19.000 -0.060 0.000 0.978 384 A HN 0.916 nan 8.150 nan 0.000 0.507 385 G N 1.825 110.424 108.800 -0.333 0.000 2.194 385 G HA2 -0.171 3.795 3.960 0.010 0.000 0.236 385 G HA3 -0.171 3.795 3.960 0.010 0.000 0.236 385 G C 0.336 174.860 174.900 -0.626 0.000 0.987 385 G CA 0.419 45.356 45.100 -0.272 0.000 0.635 385 G HN 1.302 nan 8.290 nan 0.000 0.520 386 T N 1.222 115.228 114.554 -0.914 0.000 2.770 386 T HA 0.654 5.010 4.350 0.010 0.000 0.283 386 T C -0.991 173.147 174.700 -0.938 0.000 0.988 386 T CA -0.129 61.571 62.100 -0.668 0.000 0.957 386 T CB 0.838 69.518 68.868 -0.314 0.000 0.930 386 T HN 0.286 nan 8.240 nan 0.000 0.443 387 F N 3.402 123.361 119.950 0.016 0.000 2.536 387 F HA 0.607 5.141 4.527 0.011 0.000 0.322 387 F C -0.356 175.458 175.800 0.025 0.000 1.144 387 F CA -1.092 56.915 58.000 0.013 0.000 0.924 387 F CB 1.128 40.136 39.000 0.013 0.000 1.181 387 F HN 0.205 nan 8.300 nan 0.000 0.438 388 L N 3.965 125.272 121.223 0.140 0.000 2.370 388 L HA 0.650 4.997 4.340 0.010 0.000 0.266 388 L C -0.969 175.955 176.870 0.091 0.000 1.002 388 L CA -1.001 53.899 54.840 0.100 0.000 0.818 388 L CB 2.672 44.766 42.059 0.058 0.000 1.325 388 L HN 0.495 nan 8.230 nan 0.000 0.418 389 L N 2.638 123.921 121.223 0.100 0.000 2.298 389 L HA 0.539 4.885 4.340 0.010 0.000 0.284 389 L C -0.355 176.570 176.870 0.091 0.000 1.013 389 L CA -0.491 54.413 54.840 0.107 0.000 0.824 389 L CB 1.409 43.566 42.059 0.164 0.000 1.221 389 L HN 0.520 nan 8.230 nan 0.000 0.418 390 R N 2.418 122.967 120.500 0.081 0.000 2.265 390 R HA 0.471 4.817 4.340 0.010 0.000 0.328 390 R C -1.134 175.220 176.300 0.090 0.000 0.969 390 R CA -0.533 55.620 56.100 0.089 0.000 0.832 390 R CB 1.385 31.748 30.300 0.107 0.000 1.139 390 R HN 0.572 nan 8.270 nan 0.000 0.457 391 C N 2.285 121.639 119.300 0.089 0.000 2.319 391 C HA 0.484 4.950 4.460 0.010 0.000 0.335 391 C C 0.346 175.414 174.990 0.131 0.000 1.274 391 C CA -0.781 58.290 59.018 0.089 0.000 1.806 391 C CB 0.717 28.474 27.740 0.028 0.000 2.329 391 C HN 0.816 nan 8.230 nan 0.000 0.524 392 S N 2.789 118.579 115.700 0.151 0.000 2.519 392 S HA 0.755 5.232 4.470 0.010 0.000 0.309 392 S C -0.790 173.945 174.600 0.226 0.000 1.100 392 S CA -0.562 57.780 58.200 0.235 0.000 1.059 392 S CB 0.680 64.033 63.200 0.255 0.000 1.008 392 S HN 0.481 nan 8.310 nan 0.000 0.478 393 I N 1.832 122.542 120.570 0.233 0.000 2.612 393 I HA 0.452 4.628 4.170 0.010 0.000 0.295 393 I C 0.265 176.537 176.117 0.258 0.000 1.011 393 I CA -0.298 61.131 61.300 0.215 0.000 1.326 393 I CB 1.094 39.132 38.000 0.063 0.000 1.427 393 I HN 0.864 nan 8.210 nan 0.000 0.537 394 C N 3.813 123.320 119.300 0.345 0.000 2.498 394 C HA 0.717 5.183 4.460 0.010 0.000 0.316 394 C C 1.598 176.601 174.990 0.023 0.000 1.209 394 C CA -0.319 58.738 59.018 0.064 0.000 1.518 394 C CB 0.755 28.333 27.740 -0.269 0.000 2.147 394 C HN 0.977 nan 8.230 nan 0.000 0.483 395 A N 2.623 125.420 122.820 -0.038 0.000 2.032 395 A HA -0.128 4.198 4.320 0.010 0.000 0.221 395 A C 1.743 179.319 177.584 -0.013 0.000 1.165 395 A CA 1.897 53.916 52.037 -0.030 0.000 0.645 395 A CB -0.247 18.738 19.000 -0.024 0.000 0.807 395 A HN 0.917 nan 8.150 nan 0.000 0.453 396 E N -0.342 119.822 120.200 -0.061 0.000 2.479 396 E HA 0.054 4.411 4.350 0.010 0.000 0.193 396 E C -0.378 176.170 176.600 -0.085 0.000 1.049 396 E CA -0.090 56.267 56.400 -0.072 0.000 0.870 396 E CB -0.331 29.317 29.700 -0.087 0.000 0.944 396 E HN 0.804 nan 8.360 nan 0.000 0.492 397 H N 1.024 120.094 119.070 -0.000 0.000 2.928 397 H HA 0.029 4.592 4.556 0.010 0.000 0.338 397 H C 0.787 176.118 175.328 0.005 0.000 1.047 397 H CA 0.602 56.652 56.048 0.003 0.000 1.435 397 H CB 0.595 30.362 29.762 0.009 0.000 1.428 397 H HN -0.062 nan 8.280 nan 0.000 0.590 398 T N 0.953 115.591 114.554 0.140 0.000 2.913 398 T HA 0.120 4.477 4.350 0.010 0.000 0.287 398 T C -1.739 173.006 174.700 0.075 0.000 1.008 398 T CA -2.094 60.054 62.100 0.081 0.000 1.067 398 T CB 1.475 70.375 68.868 0.052 0.000 0.996 398 T HN 0.313 nan 8.240 nan 0.000 0.513 399 P HA -0.107 nan 4.420 nan 0.000 0.216 399 P C 1.651 178.972 177.300 0.035 0.000 1.150 399 P CA 1.575 64.700 63.100 0.042 0.000 0.843 399 P CB -0.258 31.464 31.700 0.036 0.000 0.787 400 A N -0.429 122.413 122.820 0.035 0.000 1.877 400 A HA -0.282 4.044 4.320 0.010 0.000 0.216 400 A C 2.264 179.868 177.584 0.033 0.000 1.186 400 A CA 1.737 53.792 52.037 0.031 0.000 0.620 400 A CB -1.357 17.659 19.000 0.027 0.000 0.822 400 A HN 0.195 nan 8.150 nan 0.000 0.443 401 Q N -0.737 119.091 119.800 0.047 0.000 2.084 401 Q HA -0.140 4.206 4.340 0.010 0.000 0.202 401 Q C 2.024 178.031 176.000 0.012 0.000 0.978 401 Q CA 1.354 57.188 55.803 0.051 0.000 0.844 401 Q CB -0.276 28.532 28.738 0.118 0.000 0.898 401 Q HN 0.608 nan 8.270 nan 0.000 0.426 402 I N 0.803 121.371 120.570 -0.003 0.000 2.226 402 I HA -0.248 3.928 4.170 0.010 0.000 0.245 402 I C 2.258 178.374 176.117 -0.001 0.000 1.100 402 I CA 1.375 62.653 61.300 -0.036 0.000 1.374 402 I CB -1.075 36.908 38.000 -0.028 0.000 1.057 402 I HN 0.297 nan 8.210 nan 0.000 0.413 403 Q N 0.231 120.041 119.800 0.017 0.000 2.119 403 Q HA -0.122 4.224 4.340 0.010 0.000 0.201 403 Q C 2.272 178.293 176.000 0.035 0.000 0.972 403 Q CA 1.653 57.472 55.803 0.027 0.000 0.847 403 Q CB -0.694 28.061 28.738 0.027 0.000 0.903 403 Q HN 0.462 nan 8.270 nan 0.000 0.433 404 T N 0.953 115.525 114.554 0.030 0.000 2.684 404 T HA -0.109 4.247 4.350 0.010 0.000 0.267 404 T C 2.068 176.796 174.700 0.047 0.000 1.036 404 T CA 1.392 63.511 62.100 0.032 0.000 1.148 404 T CB -0.293 68.590 68.868 0.025 0.000 0.863 404 T HN 0.037 nan 8.240 nan 0.000 0.436 405 V N 1.452 121.396 119.914 0.050 0.000 2.287 405 V HA -0.155 3.971 4.120 0.010 0.000 0.248 405 V C 2.497 178.706 176.094 0.192 0.000 1.053 405 V CA 1.573 63.935 62.300 0.103 0.000 1.027 405 V CB -0.667 31.195 31.823 0.065 0.000 0.646 405 V HN 0.438 nan 8.190 nan 0.000 0.447 406 L N 0.165 121.459 121.223 0.119 0.000 2.046 406 L HA -0.110 4.237 4.340 0.010 0.000 0.208 406 L C 2.666 179.634 176.870 0.164 0.000 1.077 406 L CA 1.776 56.694 54.840 0.130 0.000 0.747 406 L CB -1.198 40.899 42.059 0.063 0.000 0.896 406 L HN 0.478 nan 8.230 nan 0.000 0.432 407 G N -0.303 108.561 108.800 0.107 0.000 2.440 407 G HA2 -0.291 3.675 3.960 0.010 0.000 0.218 407 G HA3 -0.291 3.675 3.960 0.010 0.000 0.218 407 G C 1.620 176.575 174.900 0.091 0.000 1.154 407 G CA 0.877 46.029 45.100 0.088 0.000 0.767 407 G HN 0.230 nan 8.290 nan 0.000 0.552 408 M N -0.756 118.892 119.600 0.081 0.000 2.132 408 M HA 0.126 4.613 4.480 0.010 0.000 0.263 408 M C 2.311 178.617 176.300 0.011 0.000 1.065 408 M CA 0.999 56.305 55.300 0.011 0.000 1.122 408 M CB -0.288 32.280 32.600 -0.053 0.000 1.365 408 M HN 0.209 nan 8.290 nan 0.000 0.411 409 F N 0.595 120.555 119.950 0.017 0.000 2.171 409 F HA -0.261 4.272 4.527 0.010 0.000 0.300 409 F C 2.768 178.704 175.800 0.226 0.000 1.090 409 F CA 1.808 59.843 58.000 0.058 0.000 1.293 409 F CB -0.359 38.611 39.000 -0.050 0.000 1.013 409 F HN 0.177 nan 8.300 nan 0.000 0.486 410 Q N 0.642 120.651 119.800 0.347 0.000 2.050 410 Q HA -0.149 4.197 4.340 0.010 0.000 0.202 410 Q C 2.144 178.231 176.000 0.145 0.000 0.980 410 Q CA 1.987 57.932 55.803 0.237 0.000 0.840 410 Q CB -0.491 28.337 28.738 0.149 0.000 0.898 410 Q HN 0.307 nan 8.270 nan 0.000 0.424 411 A N 0.358 123.236 122.820 0.097 0.000 1.902 411 A HA -0.014 4.313 4.320 0.010 0.000 0.217 411 A C 2.304 179.910 177.584 0.036 0.000 1.181 411 A CA 1.872 53.936 52.037 0.045 0.000 0.623 411 A CB -1.207 17.802 19.000 0.016 0.000 0.818 411 A HN 0.558 nan 8.150 nan 0.000 0.443 412 A N -0.560 122.277 122.820 0.029 0.000 1.897 412 A HA 0.198 4.524 4.320 0.010 0.000 0.215 412 A C 2.419 180.053 177.584 0.084 0.000 1.181 412 A CA 1.717 53.758 52.037 0.007 0.000 0.620 412 A CB -1.400 17.543 19.000 -0.095 0.000 0.821 412 A HN 0.757 nan 8.150 nan 0.000 0.443 413 G N -0.561 108.364 108.800 0.208 0.000 2.450 413 G HA2 -0.243 3.724 3.960 0.010 0.000 0.220 413 G HA3 -0.243 3.724 3.960 0.010 0.000 0.220 413 G C 1.792 176.738 174.900 0.076 0.000 1.130 413 G CA 1.026 46.271 45.100 0.241 0.000 0.760 413 G HN 0.563 nan 8.290 nan 0.000 0.557 414 R N 0.157 120.689 120.500 0.053 0.000 2.055 414 R HA 0.182 4.528 4.340 0.010 0.000 0.226 414 R C 3.083 179.390 176.300 0.012 0.000 1.135 414 R CA 0.929 57.039 56.100 0.016 0.000 0.959 414 R CB -0.386 29.922 30.300 0.013 0.000 0.854 414 R HN 0.299 nan 8.270 nan 0.000 0.431 415 A N 0.628 123.457 122.820 0.014 0.000 1.978 415 A HA -0.121 4.205 4.320 0.010 0.000 0.220 415 A C 2.182 179.770 177.584 0.007 0.000 1.170 415 A CA 1.469 53.509 52.037 0.005 0.000 0.636 415 A CB -0.299 18.700 19.000 -0.003 0.000 0.810 415 A HN 0.140 nan 8.150 nan 0.000 0.448 416 V N -1.588 118.338 119.914 0.019 0.000 2.725 416 V HA 0.304 4.430 4.120 0.010 0.000 0.247 416 V C 1.675 177.780 176.094 0.018 0.000 1.058 416 V CA 1.027 63.340 62.300 0.022 0.000 1.080 416 V CB -0.767 31.082 31.823 0.043 0.000 0.713 416 V HN 1.200 nan 8.190 nan 0.000 0.465 417 G N 0.205 109.015 108.800 0.016 0.000 2.270 417 G HA2 -0.200 3.766 3.960 0.010 0.000 0.224 417 G HA3 -0.200 3.766 3.960 0.010 0.000 0.224 417 G C 0.438 175.336 174.900 -0.003 0.000 1.079 417 G CA 0.236 45.336 45.100 -0.000 0.000 0.807 417 G HN 0.211 nan 8.290 nan 0.000 0.492 418 V N -0.182 119.734 119.914 0.002 0.000 2.307 418 V HA -0.012 4.114 4.120 0.010 0.000 0.245 418 V C 2.360 178.399 176.094 -0.091 0.000 1.045 418 V CA 2.953 65.246 62.300 -0.012 0.000 1.024 418 V CB -0.413 31.455 31.823 0.074 0.000 0.651 418 V HN 1.247 nan 8.190 nan 0.000 0.449 419 I N -5.486 114.999 120.570 -0.143 0.000 5.065 419 I HA 0.650 4.827 4.170 0.010 0.000 0.319 419 I C 0.565 176.572 176.117 -0.184 0.000 1.139 419 I CA 0.510 61.635 61.300 -0.292 0.000 1.476 419 I CB 0.952 38.597 38.000 -0.592 0.000 1.787 419 I HN 0.222 nan 8.210 nan 0.000 0.549 420 G N 0.000 108.729 108.800 -0.118 0.000 5.446 420 G HA2 0.000 3.966 3.960 0.010 0.000 0.244 420 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 420 G CA 0.000 nan 45.100 nan 0.000 0.502 420 G HN 0.000 nan 8.290 nan 0.000 0.925