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 3p3x_1_A DATA FIRST_RESID 8 DATA SEQUENCE EPSWADLPFL DFTDPNFSWD SPEVAEAREK SWIARTPLAL LVLRYAEADQ DATA SEQUENCE LARDKRLISG FRGLVDMVGT PEGPVRDFMV DFLQSLDGAD HRRLRGLATH DATA SEQUENCE PFTPRRITAV QPFVRSTVEQ LIDKLPQGDF DFVQHFPHPL PALVMCQLLG DATA SEQUENCE FPLEDYDTVG RLSIETNLGL ALSNDQDILV KVEQGLGRMF DYLVAAIEKR DATA SEQUENCE KVEPGDDLTS DIVRAFHDGV LDDYELRTLV ATVLVAGYET TNHQLALAMY DATA SEQUENCE DFAQHPDQWM KIKENPELAP QAVEEVLRWS PTLPVTATRV AAEDFEVNGV DATA SEQUENCE RIPTGTPVFM CAHVAHRDPR VFADADRFDI TVKREAPSIA FGGGPHFCLG DATA SEQUENCE TALARLELTE AVAALATRLD PPQIAGEITW RHELGVAGPD ALPLRFG 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 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.435 176.600 -0.275 0.000 1.382 8 E CA 0.000 56.039 56.400 -0.602 0.000 0.976 8 E CB 0.000 28.920 29.700 -1.300 0.000 0.812 9 P HA -0.105 nan 4.420 nan 0.000 0.221 9 P C 0.996 178.317 177.300 0.036 0.000 1.150 9 P CA 0.948 64.025 63.100 -0.039 0.000 0.800 9 P CB 0.261 31.938 31.700 -0.039 0.000 0.787 10 S N -2.712 113.020 115.700 0.053 0.000 2.603 10 S HA -0.055 4.416 4.470 0.003 0.000 0.229 10 S C 1.238 176.037 174.600 0.331 0.000 0.972 10 S CA -0.085 58.214 58.200 0.166 0.000 0.935 10 S CB -0.973 62.328 63.200 0.168 0.000 0.769 10 S HN 0.087 nan 8.310 nan 0.000 0.536 11 W N 1.443 122.732 121.300 -0.019 0.000 3.197 11 W HA 0.598 5.259 4.660 0.002 0.000 0.274 11 W C 2.357 178.865 176.519 -0.020 0.000 1.297 11 W CA -1.167 56.160 57.345 -0.030 0.000 1.662 11 W CB -0.841 28.598 29.460 -0.035 0.000 1.106 11 W HN 0.401 nan 8.180 nan 0.000 0.663 12 A N 0.608 123.544 122.820 0.194 0.000 1.865 12 A HA -0.208 4.114 4.320 0.003 0.000 0.217 12 A C 1.527 179.158 177.584 0.078 0.000 1.191 12 A CA 2.223 54.325 52.037 0.109 0.000 0.623 12 A CB -0.639 18.402 19.000 0.069 0.000 0.826 12 A HN 0.048 nan 8.150 nan 0.000 0.444 13 D N -0.252 120.190 120.400 0.070 0.000 2.349 13 D HA 0.167 4.809 4.640 0.003 0.000 0.224 13 D C 0.218 176.535 176.300 0.028 0.000 1.029 13 D CA 0.088 54.116 54.000 0.047 0.000 0.879 13 D CB -0.202 40.627 40.800 0.048 0.000 0.906 13 D HN 0.391 nan 8.370 nan 0.000 0.528 14 L N 2.539 123.771 121.223 0.014 0.000 2.380 14 L HA 0.217 4.559 4.340 0.003 0.000 0.273 14 L C -1.846 175.019 176.870 -0.008 0.000 1.138 14 L CA -1.637 53.174 54.840 -0.047 0.000 0.832 14 L CB 0.184 42.157 42.059 -0.143 0.000 1.124 14 L HN -0.203 nan 8.230 nan 0.000 0.454 15 P HA 0.018 nan 4.420 nan 0.000 0.271 15 P C -0.958 176.374 177.300 0.053 0.000 1.216 15 P CA -0.086 63.031 63.100 0.028 0.000 0.771 15 P CB 0.597 32.300 31.700 0.005 0.000 0.864 16 F N 4.154 124.078 119.950 -0.043 0.000 2.410 16 F HA 0.477 5.005 4.527 0.002 0.000 0.349 16 F C -0.704 175.083 175.800 -0.022 0.000 1.117 16 F CA -0.457 57.513 58.000 -0.050 0.000 1.104 16 F CB 0.627 39.600 39.000 -0.046 0.000 1.122 16 F HN 0.125 nan 8.300 nan 0.000 0.483 17 L N 5.106 125.913 121.223 -0.693 0.000 2.401 17 L HA 0.397 4.739 4.340 0.003 0.000 0.266 17 L C -1.518 174.850 176.870 -0.837 0.000 0.991 17 L CA -0.945 53.608 54.840 -0.477 0.000 0.818 17 L CB 2.151 44.126 42.059 -0.141 0.000 1.321 17 L HN 0.423 nan 8.230 nan 0.000 0.413 18 D N 1.418 121.443 120.400 -0.625 0.000 2.420 18 D HA 0.247 4.889 4.640 0.003 0.000 0.255 18 D C 0.208 175.945 176.300 -0.939 0.000 1.185 18 D CA -0.480 53.102 54.000 -0.697 0.000 0.904 18 D CB 0.876 41.448 40.800 -0.380 0.000 1.102 18 D HN 0.343 nan 8.370 nan 0.000 0.534 19 F N 1.163 120.410 119.950 -1.171 0.000 2.811 19 F HA 0.144 4.672 4.527 0.003 0.000 0.301 19 F C 1.644 177.015 175.800 -0.716 0.000 1.151 19 F CA 0.314 57.336 58.000 -1.631 0.000 1.412 19 F CB -0.505 37.635 39.000 -1.433 0.000 1.113 19 F HN 0.183 nan 8.300 nan 0.000 0.579 20 T N -3.839 110.270 114.554 -0.742 0.000 3.081 20 T HA 0.025 4.376 4.350 0.003 0.000 0.250 20 T C 0.396 174.950 174.700 -0.243 0.000 1.100 20 T CA -0.126 61.729 62.100 -0.408 0.000 1.038 20 T CB -0.501 68.115 68.868 -0.421 0.000 0.962 20 T HN 0.187 nan 8.240 nan 0.000 0.516 21 D N 2.917 123.170 120.400 -0.245 0.000 2.371 21 D HA 0.193 4.835 4.640 0.003 0.000 0.256 21 D C -1.621 174.644 176.300 -0.057 0.000 1.193 21 D CA -2.331 51.601 54.000 -0.114 0.000 0.881 21 D CB 1.647 42.411 40.800 -0.061 0.000 1.143 21 D HN 0.024 nan 8.370 nan 0.000 0.473 22 P HA -0.078 nan 4.420 nan 0.000 0.223 22 P C 0.418 177.679 177.300 -0.064 0.000 1.144 22 P CA 0.716 63.773 63.100 -0.073 0.000 0.783 22 P CB 0.288 31.928 31.700 -0.099 0.000 0.771 23 N N -1.539 117.135 118.700 -0.043 0.000 2.424 23 N HA -0.003 4.738 4.740 0.003 0.000 0.178 23 N C 0.345 175.819 175.510 -0.060 0.000 1.060 23 N CA 0.016 53.035 53.050 -0.053 0.000 0.901 23 N CB -0.441 38.020 38.487 -0.044 0.000 0.979 23 N HN 0.200 nan 8.380 nan 0.000 0.451 24 F N 1.623 121.454 119.950 -0.200 0.000 2.529 24 F HA 0.157 4.685 4.527 0.002 0.000 0.365 24 F C 0.635 176.230 175.800 -0.342 0.000 1.102 24 F CA -0.052 57.783 58.000 -0.275 0.000 1.271 24 F CB 0.680 39.477 39.000 -0.338 0.000 1.120 24 F HN -0.250 nan 8.300 nan 0.000 0.579 25 S N 5.001 120.025 115.700 -1.127 0.000 2.526 25 S HA 0.268 4.740 4.470 0.003 0.000 0.293 25 S C -0.014 173.848 174.600 -1.230 0.000 1.092 25 S CA -0.807 56.850 58.200 -0.906 0.000 0.980 25 S CB 0.606 63.514 63.200 -0.488 0.000 1.048 25 S HN 0.810 nan 8.310 nan 0.000 0.483 26 W N 1.565 122.499 121.300 -0.609 0.000 2.595 26 W HA 0.118 4.779 4.660 0.002 0.000 0.257 26 W C 0.930 177.268 176.519 -0.303 0.000 1.267 26 W CA 0.069 57.137 57.345 -0.461 0.000 1.300 26 W CB 0.258 29.283 29.460 -0.725 0.000 1.120 26 W HN 0.618 nan 8.180 nan 0.000 0.618 27 D N -0.453 119.883 120.400 -0.106 0.000 2.402 27 D HA 0.025 4.667 4.640 0.003 0.000 0.216 27 D C 0.632 176.871 176.300 -0.101 0.000 1.128 27 D CA 0.248 54.224 54.000 -0.040 0.000 0.833 27 D CB -0.035 40.749 40.800 -0.026 0.000 0.971 27 D HN -0.055 nan 8.370 nan 0.000 0.503 28 S N 1.390 116.965 115.700 -0.210 0.000 2.572 28 S HA 0.132 4.604 4.470 0.003 0.000 0.279 28 S C -1.200 173.336 174.600 -0.106 0.000 1.341 28 S CA -0.841 57.245 58.200 -0.190 0.000 1.043 28 S CB 1.757 64.774 63.200 -0.304 0.000 0.887 28 S HN -0.102 nan 8.310 nan 0.000 0.516 29 P HA -0.173 nan 4.420 nan 0.000 0.219 29 P C 1.175 178.464 177.300 -0.017 0.000 1.146 29 P CA 1.500 64.584 63.100 -0.027 0.000 0.808 29 P CB -0.122 31.567 31.700 -0.019 0.000 0.779 30 E N -0.143 120.037 120.200 -0.034 0.000 2.204 30 E HA -0.074 4.277 4.350 0.003 0.000 0.194 30 E C 1.785 178.392 176.600 0.012 0.000 0.989 30 E CA 0.714 57.110 56.400 -0.008 0.000 0.824 30 E CB -1.013 28.683 29.700 -0.007 0.000 0.756 30 E HN 0.005 nan 8.360 nan 0.000 0.477 31 V N 1.637 121.547 119.914 -0.007 0.000 2.323 31 V HA -0.211 3.910 4.120 0.003 0.000 0.244 31 V C 2.609 178.744 176.094 0.069 0.000 1.041 31 V CA 1.781 64.111 62.300 0.051 0.000 1.025 31 V CB -0.693 31.157 31.823 0.044 0.000 0.656 31 V HN 0.510 nan 8.190 nan 0.000 0.451 32 A N -0.611 122.240 122.820 0.051 0.000 1.908 32 A HA -0.289 4.033 4.320 0.003 0.000 0.218 32 A C 2.267 179.885 177.584 0.055 0.000 1.181 32 A CA 2.108 54.181 52.037 0.060 0.000 0.627 32 A CB -0.551 18.479 19.000 0.050 0.000 0.818 32 A HN 0.602 nan 8.150 nan 0.000 0.445 33 E N -0.398 119.827 120.200 0.042 0.000 2.110 33 E HA -0.129 4.223 4.350 0.003 0.000 0.193 33 E C 2.204 178.831 176.600 0.044 0.000 0.988 33 E CA 0.887 57.311 56.400 0.040 0.000 0.804 33 E CB -0.209 29.510 29.700 0.030 0.000 0.745 33 E HN 0.580 nan 8.360 nan 0.000 0.458 34 A N 1.359 124.207 122.820 0.046 0.000 1.877 34 A HA -0.200 4.121 4.320 0.003 0.000 0.216 34 A C 2.157 179.768 177.584 0.044 0.000 1.186 34 A CA 1.516 53.577 52.037 0.040 0.000 0.620 34 A CB -0.509 18.515 19.000 0.041 0.000 0.822 34 A HN 0.160 nan 8.150 nan 0.000 0.443 35 R N -0.285 120.254 120.500 0.065 0.000 2.081 35 R HA -0.187 4.154 4.340 0.003 0.000 0.235 35 R C 2.227 178.580 176.300 0.087 0.000 1.131 35 R CA 1.822 57.972 56.100 0.082 0.000 0.960 35 R CB -0.293 30.068 30.300 0.102 0.000 0.856 35 R HN 0.738 nan 8.270 nan 0.000 0.436 36 E N 0.525 120.771 120.200 0.076 0.000 2.085 36 E HA -0.258 4.094 4.350 0.003 0.000 0.194 36 E C 1.947 178.590 176.600 0.071 0.000 0.994 36 E CA 1.554 57.997 56.400 0.072 0.000 0.801 36 E CB 0.030 29.766 29.700 0.060 0.000 0.743 36 E HN 0.230 nan 8.360 nan 0.000 0.453 37 K N -0.266 120.171 120.400 0.060 0.000 2.062 37 K HA -0.043 4.278 4.320 0.003 0.000 0.205 37 K C 0.355 176.995 176.600 0.066 0.000 1.051 37 K CA 1.104 57.424 56.287 0.055 0.000 0.941 37 K CB 0.177 32.700 32.500 0.040 0.000 0.719 37 K HN 0.026 nan 8.250 nan 0.000 0.440 38 S N -1.073 114.662 115.700 0.058 0.000 2.541 38 S HA 0.190 4.662 4.470 0.003 0.000 0.271 38 S C 0.005 174.646 174.600 0.067 0.000 1.133 38 S CA -0.951 57.277 58.200 0.046 0.000 0.876 38 S CB 0.565 63.722 63.200 -0.071 0.000 1.105 38 S HN 0.408 nan 8.310 nan 0.000 0.470 39 W N 4.056 125.369 121.300 0.022 0.000 2.678 39 W HA 0.332 4.994 4.660 0.003 0.000 0.256 39 W C 0.054 176.577 176.519 0.007 0.000 1.280 39 W CA 0.065 57.424 57.345 0.024 0.000 1.345 39 W CB -0.284 29.192 29.460 0.027 0.000 1.118 39 W HN 0.479 nan 8.180 nan 0.000 0.629 40 I N 0.897 120.961 120.570 -0.844 0.000 2.619 40 I HA 0.621 4.792 4.170 0.003 0.000 0.292 40 I C -0.619 175.168 176.117 -0.550 0.000 1.100 40 I CA -0.695 60.061 61.300 -0.908 0.000 1.043 40 I CB 1.988 38.950 38.000 -1.730 0.000 1.239 40 I HN -0.107 nan 8.210 nan 0.000 0.420 41 A N 6.676 129.266 122.820 -0.384 0.000 2.330 41 A HA 0.741 5.062 4.320 0.003 0.000 0.329 41 A C -0.807 176.574 177.584 -0.337 0.000 1.135 41 A CA -0.735 51.134 52.037 -0.280 0.000 0.817 41 A CB 1.389 20.292 19.000 -0.162 0.000 1.269 41 A HN 0.772 nan 8.150 nan 0.000 0.469 42 R N 0.353 120.684 120.500 -0.281 0.000 2.312 42 R HA 0.562 4.904 4.340 0.003 0.000 0.311 42 R C -0.306 175.788 176.300 -0.343 0.000 1.004 42 R CA 0.381 56.307 56.100 -0.289 0.000 0.902 42 R CB 0.940 31.170 30.300 -0.117 0.000 1.073 42 R HN 0.944 nan 8.270 nan 0.000 0.457 43 T N 0.816 115.163 114.554 -0.345 0.000 2.901 43 T HA 0.427 4.778 4.350 0.003 0.000 0.293 43 T C -2.132 172.411 174.700 -0.262 0.000 1.084 43 T CA -1.830 60.000 62.100 -0.450 0.000 1.008 43 T CB 1.945 70.622 68.868 -0.318 0.000 1.170 43 T HN 0.328 nan 8.240 nan 0.000 0.509 44 P HA 0.096 nan 4.420 nan 0.000 0.218 44 P C 1.305 178.505 177.300 -0.167 0.000 1.148 44 P CA 0.860 63.886 63.100 -0.122 0.000 0.822 44 P CB 0.041 31.654 31.700 -0.145 0.000 0.784 45 L N -3.147 117.913 121.223 -0.272 0.000 2.463 45 L HA 0.364 4.705 4.340 0.003 0.000 0.219 45 L C 0.963 177.586 176.870 -0.412 0.000 1.088 45 L CA 0.009 54.690 54.840 -0.264 0.000 0.849 45 L CB -0.027 41.905 42.059 -0.211 0.000 1.012 45 L HN -0.103 nan 8.230 nan 0.000 0.468 46 A N -0.644 121.889 122.820 -0.479 0.000 2.544 46 A HA 0.500 4.822 4.320 0.003 0.000 0.291 46 A C -1.486 175.821 177.584 -0.462 0.000 1.055 46 A CA -0.707 50.964 52.037 -0.611 0.000 0.651 46 A CB 0.538 18.673 19.000 -1.442 0.000 1.296 46 A HN -0.061 nan 8.150 nan 0.000 0.431 47 L N 0.736 121.694 121.223 -0.442 0.000 2.367 47 L HA 0.417 4.759 4.340 0.003 0.000 0.275 47 L C -0.553 176.140 176.870 -0.296 0.000 1.129 47 L CA -0.409 54.165 54.840 -0.442 0.000 0.839 47 L CB 0.892 42.644 42.059 -0.512 0.000 1.133 47 L HN 0.620 nan 8.230 nan 0.000 0.453 48 L N 4.658 125.726 121.223 -0.257 0.000 2.294 48 L HA 0.378 4.720 4.340 0.003 0.000 0.283 48 L C -0.289 176.493 176.870 -0.146 0.000 1.015 48 L CA -0.220 54.541 54.840 -0.131 0.000 0.831 48 L CB 1.611 43.627 42.059 -0.072 0.000 1.217 48 L HN 0.217 nan 8.230 nan 0.000 0.420 49 V N 7.055 126.930 119.914 -0.065 0.000 2.470 49 V HA 0.091 4.213 4.120 0.003 0.000 0.276 49 V C 1.134 177.247 176.094 0.031 0.000 1.040 49 V CA 0.072 62.371 62.300 -0.002 0.000 1.008 49 V CB 0.981 32.890 31.823 0.144 0.000 0.990 49 V HN 0.785 nan 8.190 nan 0.000 0.477 50 L N 4.124 125.379 121.223 0.054 0.000 2.470 50 L HA 0.295 4.637 4.340 0.003 0.000 0.219 50 L C 1.233 178.180 176.870 0.129 0.000 1.071 50 L CA 0.298 55.184 54.840 0.076 0.000 0.850 50 L CB -0.028 42.068 42.059 0.062 0.000 1.040 50 L HN 0.498 nan 8.230 nan 0.000 0.475 51 R N -1.460 119.152 120.500 0.188 0.000 2.573 51 R HA 0.147 4.489 4.340 0.003 0.000 0.272 51 R C 0.499 176.928 176.300 0.215 0.000 1.009 51 R CA -0.531 55.698 56.100 0.215 0.000 1.059 51 R CB 1.005 31.447 30.300 0.236 0.000 1.112 51 R HN -0.155 nan 8.270 nan 0.000 0.517 52 Y N 1.691 122.061 120.300 0.117 0.000 2.109 52 Y HA -0.232 4.320 4.550 0.003 0.000 0.285 52 Y C 2.113 178.059 175.900 0.076 0.000 1.131 52 Y CA 2.217 60.383 58.100 0.111 0.000 1.121 52 Y CB -0.305 38.216 38.460 0.101 0.000 0.987 52 Y HN 0.787 nan 8.280 nan 0.000 0.495 53 A N 0.435 123.382 122.820 0.213 0.000 1.869 53 A HA -0.312 4.010 4.320 0.003 0.000 0.218 53 A C 1.959 179.536 177.584 -0.013 0.000 1.203 53 A CA 2.476 54.567 52.037 0.090 0.000 0.638 53 A CB -0.955 18.090 19.000 0.076 0.000 0.831 53 A HN 0.594 nan 8.150 nan 0.000 0.450 54 E N -0.348 119.866 120.200 0.024 0.000 2.106 54 E HA 0.060 4.411 4.350 0.003 0.000 0.192 54 E C 2.215 178.851 176.600 0.061 0.000 0.984 54 E CA 1.201 57.618 56.400 0.028 0.000 0.806 54 E CB -0.424 29.338 29.700 0.104 0.000 0.750 54 E HN 0.599 nan 8.360 nan 0.000 0.458 55 A N 0.865 123.707 122.820 0.038 0.000 1.930 55 A HA -0.234 4.087 4.320 0.003 0.000 0.217 55 A C 1.957 179.493 177.584 -0.080 0.000 1.175 55 A CA 1.890 53.923 52.037 -0.006 0.000 0.627 55 A CB -0.581 18.396 19.000 -0.040 0.000 0.815 55 A HN 0.285 nan 8.150 nan 0.000 0.443 56 D N -0.932 119.351 120.400 -0.196 0.000 2.084 56 D HA -0.160 4.481 4.640 0.003 0.000 0.196 56 D C 2.122 178.379 176.300 -0.071 0.000 0.985 56 D CA 1.644 55.529 54.000 -0.192 0.000 0.826 56 D CB -0.159 40.432 40.800 -0.348 0.000 0.978 56 D HN 0.524 nan 8.370 nan 0.000 0.456 57 Q N -0.577 119.189 119.800 -0.057 0.000 2.172 57 Q HA 0.025 4.367 4.340 0.003 0.000 0.200 57 Q C 2.276 178.273 176.000 -0.003 0.000 0.964 57 Q CA 0.713 56.499 55.803 -0.029 0.000 0.855 57 Q CB 0.072 28.789 28.738 -0.035 0.000 0.918 57 Q HN 0.373 nan 8.270 nan 0.000 0.444 58 L N -0.319 120.920 121.223 0.027 0.000 2.240 58 L HA -0.015 4.327 4.340 0.003 0.000 0.211 58 L C 2.243 179.149 176.870 0.059 0.000 1.106 58 L CA 0.465 55.345 54.840 0.068 0.000 0.793 58 L CB -0.387 41.763 42.059 0.152 0.000 0.927 58 L HN 0.190 nan 8.230 nan 0.000 0.446 59 A N 1.128 123.976 122.820 0.047 0.000 2.125 59 A HA -0.170 4.152 4.320 0.003 0.000 0.219 59 A C 2.159 179.777 177.584 0.056 0.000 1.156 59 A CA 1.453 53.522 52.037 0.053 0.000 0.671 59 A CB -0.397 18.637 19.000 0.057 0.000 0.794 59 A HN 0.605 nan 8.150 nan 0.000 0.459 60 R N -1.337 119.183 120.500 0.034 0.000 2.509 60 R HA 0.176 4.518 4.340 0.003 0.000 0.297 60 R C -0.439 175.858 176.300 -0.006 0.000 0.951 60 R CA -0.199 55.914 56.100 0.022 0.000 1.103 60 R CB -0.149 30.156 30.300 0.008 0.000 1.283 60 R HN 0.202 nan 8.270 nan 0.000 0.534 61 D N 2.138 122.526 120.400 -0.019 0.000 2.417 61 D HA -0.001 4.641 4.640 0.003 0.000 0.250 61 D C 0.075 176.328 176.300 -0.080 0.000 1.166 61 D CA 0.212 54.171 54.000 -0.068 0.000 0.881 61 D CB 1.435 42.175 40.800 -0.099 0.000 1.164 61 D HN -0.049 nan 8.370 nan 0.000 0.467 62 K N 2.534 122.881 120.400 -0.089 0.000 2.362 62 K HA -0.052 4.269 4.320 0.003 0.000 0.200 62 K C 1.731 178.273 176.600 -0.097 0.000 1.046 62 K CA 0.711 56.956 56.287 -0.069 0.000 0.952 62 K CB 0.133 32.600 32.500 -0.055 0.000 0.753 62 K HN 0.363 nan 8.250 nan 0.000 0.466 63 R N -0.311 120.066 120.500 -0.206 0.000 2.280 63 R HA 0.091 4.433 4.340 0.003 0.000 0.207 63 R C -0.162 176.063 176.300 -0.125 0.000 1.043 63 R CA 0.380 56.315 56.100 -0.276 0.000 1.006 63 R CB 0.003 29.854 30.300 -0.750 0.000 0.885 63 R HN 0.056 nan 8.270 nan 0.000 0.467 64 L N 1.826 123.013 121.223 -0.061 0.000 2.313 64 L HA 0.462 4.803 4.340 0.003 0.000 0.283 64 L C 0.026 176.925 176.870 0.048 0.000 1.013 64 L CA -0.908 53.967 54.840 0.058 0.000 0.816 64 L CB 1.626 43.746 42.059 0.102 0.000 1.236 64 L HN -0.005 nan 8.230 nan 0.000 0.419 65 I N -1.074 119.534 120.570 0.065 0.000 3.205 65 I HA 0.531 4.703 4.170 0.003 0.000 0.310 65 I C 0.582 176.708 176.117 0.016 0.000 1.089 65 I CA -0.788 60.540 61.300 0.047 0.000 1.023 65 I CB 1.600 39.635 38.000 0.058 0.000 1.269 65 I HN 0.485 nan 8.210 nan 0.000 0.512 66 S N 0.596 116.269 115.700 -0.045 0.000 2.546 66 S HA 0.233 4.705 4.470 0.003 0.000 0.290 66 S C 0.944 175.546 174.600 0.004 0.000 1.290 66 S CA 0.156 58.267 58.200 -0.149 0.000 1.069 66 S CB 0.290 63.325 63.200 -0.274 0.000 0.846 66 S HN 0.921 nan 8.310 nan 0.000 0.495 67 G N 3.540 112.360 108.800 0.033 0.000 3.126 67 G HA2 0.101 4.062 3.960 0.003 0.000 0.224 67 G HA3 0.101 4.062 3.960 0.003 0.000 0.224 67 G C 0.766 175.752 174.900 0.143 0.000 1.142 67 G CA -0.299 44.879 45.100 0.129 0.000 0.759 67 G HN 0.738 nan 8.290 nan 0.000 0.550 68 F N 1.274 121.222 119.950 -0.004 0.000 2.146 68 F HA 0.086 4.614 4.527 0.002 0.000 0.298 68 F C 2.805 178.662 175.800 0.095 0.000 1.096 68 F CA 1.172 59.199 58.000 0.046 0.000 1.275 68 F CB 0.182 39.231 39.000 0.083 0.000 1.008 68 F HN -0.010 nan 8.300 nan 0.000 0.480 69 R N -0.269 120.374 120.500 0.238 0.000 2.083 69 R HA -0.171 4.171 4.340 0.003 0.000 0.237 69 R C 2.520 178.862 176.300 0.071 0.000 1.137 69 R CA 1.347 57.539 56.100 0.153 0.000 0.951 69 R CB -1.231 29.159 30.300 0.150 0.000 0.851 69 R HN 0.452 nan 8.270 nan 0.000 0.434 70 G N 0.994 109.840 108.800 0.078 0.000 2.440 70 G HA2 -0.267 3.695 3.960 0.003 0.000 0.218 70 G HA3 -0.267 3.695 3.960 0.003 0.000 0.218 70 G C 1.395 176.316 174.900 0.036 0.000 1.154 70 G CA 0.374 45.515 45.100 0.068 0.000 0.767 70 G HN 0.211 nan 8.290 nan 0.000 0.552 71 L N 0.346 121.567 121.223 -0.004 0.000 1.994 71 L HA -0.098 4.244 4.340 0.003 0.000 0.208 71 L C 3.012 179.808 176.870 -0.123 0.000 1.071 71 L CA 1.135 55.937 54.840 -0.063 0.000 0.745 71 L CB -0.336 41.580 42.059 -0.237 0.000 0.892 71 L HN 0.142 nan 8.230 nan 0.000 0.431 72 V N 0.262 120.063 119.914 -0.189 0.000 2.282 72 V HA -0.367 3.754 4.120 0.003 0.000 0.249 72 V C 2.163 178.237 176.094 -0.033 0.000 1.057 72 V CA 2.258 64.493 62.300 -0.108 0.000 1.032 72 V CB -0.698 31.100 31.823 -0.042 0.000 0.645 72 V HN 0.527 nan 8.190 nan 0.000 0.447 73 D N -1.041 119.355 120.400 -0.008 0.000 2.144 73 D HA -0.138 4.503 4.640 0.003 0.000 0.200 73 D C 2.057 178.357 176.300 -0.000 0.000 0.978 73 D CA 1.218 55.223 54.000 0.008 0.000 0.833 73 D CB -0.206 40.608 40.800 0.024 0.000 0.961 73 D HN 0.369 nan 8.370 nan 0.000 0.470 74 M N 0.434 120.031 119.600 -0.005 0.000 2.229 74 M HA -0.124 4.358 4.480 0.003 0.000 0.264 74 M C 1.784 178.073 176.300 -0.020 0.000 1.063 74 M CA 0.954 56.249 55.300 -0.009 0.000 1.114 74 M CB 0.299 32.896 32.600 -0.004 0.000 1.387 74 M HN -0.017 nan 8.290 nan 0.000 0.420 75 V N -3.143 116.756 119.914 -0.027 0.000 3.541 75 V HA 0.351 4.472 4.120 0.003 0.000 0.267 75 V C 1.114 177.197 176.094 -0.018 0.000 1.213 75 V CA 0.555 62.838 62.300 -0.029 0.000 1.149 75 V CB -1.202 30.600 31.823 -0.035 0.000 0.822 75 V HN 0.631 nan 8.190 nan 0.000 0.462 76 G N 0.848 109.641 108.800 -0.011 0.000 2.225 76 G HA2 -0.238 3.723 3.960 0.003 0.000 0.264 76 G HA3 -0.238 3.723 3.960 0.003 0.000 0.264 76 G C 0.064 174.965 174.900 0.003 0.000 1.060 76 G CA 0.289 45.387 45.100 -0.003 0.000 0.833 76 G HN 0.652 nan 8.290 nan 0.000 0.498 77 T N 2.986 117.543 114.554 0.004 0.000 2.831 77 T HA 0.383 4.734 4.350 0.003 0.000 0.291 77 T C -1.112 173.601 174.700 0.022 0.000 0.981 77 T CA 0.227 62.336 62.100 0.015 0.000 1.174 77 T CB 1.270 70.150 68.868 0.020 0.000 0.929 77 T HN 0.420 nan 8.240 nan 0.000 0.532 78 P HA 0.175 nan 4.420 nan 0.000 0.274 78 P C 0.048 177.368 177.300 0.034 0.000 1.246 78 P CA -0.516 62.599 63.100 0.024 0.000 0.795 78 P CB 0.761 32.473 31.700 0.021 0.000 1.006 79 E N -0.199 120.020 120.200 0.032 0.000 2.392 79 E HA 0.417 4.769 4.350 0.003 0.000 0.264 79 E C 0.556 177.182 176.600 0.043 0.000 1.024 79 E CA 0.510 56.934 56.400 0.039 0.000 0.903 79 E CB 0.222 29.941 29.700 0.031 0.000 0.963 79 E HN 0.732 nan 8.360 nan 0.000 0.432 80 G N 2.490 111.323 108.800 0.055 0.000 2.337 80 G HA2 -0.008 3.953 3.960 0.003 0.000 0.298 80 G HA3 -0.008 3.953 3.960 0.003 0.000 0.298 80 G C -2.609 172.347 174.900 0.093 0.000 1.335 80 G CA -0.955 44.182 45.100 0.062 0.000 0.875 80 G HN 0.256 nan 8.290 nan 0.000 0.579 81 P HA -0.008 nan 4.420 nan 0.000 0.218 81 P C 2.067 179.490 177.300 0.205 0.000 1.148 81 P CA 1.236 64.436 63.100 0.166 0.000 0.822 81 P CB 0.177 31.970 31.700 0.155 0.000 0.784 82 V N -0.152 119.846 119.914 0.140 0.000 2.307 82 V HA -0.211 3.910 4.120 0.003 0.000 0.245 82 V C 2.680 178.872 176.094 0.163 0.000 1.045 82 V CA 1.742 64.121 62.300 0.132 0.000 1.024 82 V CB -0.905 30.962 31.823 0.074 0.000 0.651 82 V HN 0.057 nan 8.190 nan 0.000 0.449 83 R N -0.033 120.543 120.500 0.128 0.000 2.081 83 R HA -0.178 4.163 4.340 0.003 0.000 0.235 83 R C 2.065 178.452 176.300 0.145 0.000 1.131 83 R CA 1.910 58.079 56.100 0.115 0.000 0.960 83 R CB -0.352 30.000 30.300 0.086 0.000 0.856 83 R HN 0.521 nan 8.270 nan 0.000 0.436 84 D N -0.067 120.442 120.400 0.182 0.000 2.123 84 D HA -0.207 4.435 4.640 0.003 0.000 0.196 84 D C 1.543 178.022 176.300 0.298 0.000 0.992 84 D CA 1.102 55.243 54.000 0.236 0.000 0.833 84 D CB -0.327 40.626 40.800 0.254 0.000 0.954 84 D HN 0.206 nan 8.370 nan 0.000 0.455 85 F N 0.650 120.682 119.950 0.137 0.000 2.146 85 F HA -0.052 4.477 4.527 0.003 0.000 0.298 85 F C 2.397 178.064 175.800 -0.223 0.000 1.096 85 F CA 1.058 59.085 58.000 0.044 0.000 1.275 85 F CB -0.185 38.834 39.000 0.031 0.000 1.008 85 F HN -0.181 nan 8.300 nan 0.000 0.480 86 M N -0.278 119.197 119.600 -0.207 0.000 2.296 86 M HA -0.098 4.384 4.480 0.003 0.000 0.265 86 M C 1.896 178.183 176.300 -0.022 0.000 1.064 86 M CA 1.435 56.490 55.300 -0.409 0.000 1.109 86 M CB -0.085 32.533 32.600 0.030 0.000 1.396 86 M HN 0.224 nan 8.290 nan 0.000 0.430 87 V N -4.611 115.360 119.914 0.095 0.000 3.354 87 V HA 0.042 4.163 4.120 0.003 0.000 0.258 87 V C 1.027 177.252 176.094 0.218 0.000 1.159 87 V CA 1.009 63.428 62.300 0.198 0.000 1.125 87 V CB -0.289 31.629 31.823 0.158 0.000 0.774 87 V HN 0.204 nan 8.190 nan 0.000 0.464 88 D N 0.769 121.280 120.400 0.186 0.000 2.380 88 D HA 0.197 4.838 4.640 0.003 0.000 0.212 88 D C 1.047 177.451 176.300 0.173 0.000 1.021 88 D CA 0.200 54.317 54.000 0.195 0.000 0.884 88 D CB 0.069 41.025 40.800 0.260 0.000 1.001 88 D HN 0.686 nan 8.370 nan 0.000 0.506 89 F N 0.236 120.036 119.950 -0.249 0.000 2.535 89 F HA 0.093 4.623 4.527 0.005 0.000 0.332 89 F C 1.718 177.417 175.800 -0.167 0.000 1.208 89 F CA -0.873 56.914 58.000 -0.356 0.000 1.330 89 F CB 1.136 39.646 39.000 -0.817 0.000 1.167 89 F HN -0.260 nan 8.300 nan 0.000 0.597 90 L N 0.985 122.033 121.223 -0.292 0.000 2.064 90 L HA -0.270 4.072 4.340 0.003 0.000 0.216 90 L C 2.615 179.369 176.870 -0.194 0.000 1.077 90 L CA 1.859 56.580 54.840 -0.198 0.000 0.766 90 L CB -0.539 41.406 42.059 -0.191 0.000 0.890 90 L HN 0.811 nan 8.230 nan 0.000 0.435 91 Q N -1.679 117.664 119.800 -0.762 0.000 2.369 91 Q HA -0.108 4.233 4.340 0.003 0.000 0.206 91 Q C 1.946 177.737 176.000 -0.349 0.000 0.963 91 Q CA 1.282 56.723 55.803 -0.602 0.000 0.894 91 Q CB -0.008 28.091 28.738 -1.065 0.000 0.965 91 Q HN 0.421 nan 8.270 nan 0.000 0.475 92 S N 0.261 115.872 115.700 -0.148 0.000 2.548 92 S HA 0.158 4.629 4.470 0.003 0.000 0.215 92 S C 0.697 175.371 174.600 0.122 0.000 0.976 92 S CA -0.014 58.258 58.200 0.119 0.000 0.908 92 S CB 0.255 63.650 63.200 0.325 0.000 0.781 92 S HN 0.189 nan 8.310 nan 0.000 0.519 93 L N 1.797 123.113 121.223 0.154 0.000 2.379 93 L HA 0.526 4.867 4.340 0.003 0.000 0.269 93 L C -0.256 176.713 176.870 0.164 0.000 1.084 93 L CA -0.475 54.469 54.840 0.174 0.000 0.802 93 L CB 0.809 42.980 42.059 0.186 0.000 1.175 93 L HN 0.067 nan 8.230 nan 0.000 0.448 94 D N 0.187 120.666 120.400 0.132 0.000 2.552 94 D HA 0.527 5.168 4.640 0.003 0.000 0.239 94 D C 0.214 176.577 176.300 0.106 0.000 1.139 94 D CA 0.407 54.458 54.000 0.086 0.000 0.914 94 D CB 2.301 43.150 40.800 0.082 0.000 1.461 94 D HN 0.710 nan 8.370 nan 0.000 0.462 95 G N 0.648 109.499 108.800 0.085 0.000 2.527 95 G HA2 -0.266 3.695 3.960 0.003 0.000 0.268 95 G HA3 -0.266 3.695 3.960 0.003 0.000 0.268 95 G C 1.005 175.955 174.900 0.084 0.000 1.175 95 G CA 1.142 46.288 45.100 0.076 0.000 0.962 95 G HN 0.734 nan 8.290 nan 0.000 0.560 96 A N -0.974 121.882 122.820 0.061 0.000 1.877 96 A HA -0.002 4.319 4.320 0.003 0.000 0.216 96 A C 2.067 179.677 177.584 0.044 0.000 1.186 96 A CA 2.620 54.684 52.037 0.044 0.000 0.620 96 A CB -0.697 18.325 19.000 0.037 0.000 0.822 96 A HN 0.710 nan 8.150 nan 0.000 0.443 97 D N -1.470 118.968 120.400 0.063 0.000 2.123 97 D HA -0.186 4.455 4.640 0.003 0.000 0.196 97 D C 1.745 178.078 176.300 0.056 0.000 0.992 97 D CA 1.928 55.966 54.000 0.063 0.000 0.833 97 D CB -0.413 40.437 40.800 0.084 0.000 0.954 97 D HN 0.751 nan 8.370 nan 0.000 0.455 98 H N 1.231 120.291 119.070 -0.017 0.000 2.299 98 H HA 0.046 4.603 4.556 0.002 0.000 0.302 98 H C 2.118 177.395 175.328 -0.085 0.000 1.078 98 H CA 1.586 57.592 56.048 -0.070 0.000 1.323 98 H CB 0.116 29.805 29.762 -0.122 0.000 1.381 98 H HN -0.075 nan 8.280 nan 0.000 0.498 99 R N -0.067 120.353 120.500 -0.133 0.000 2.081 99 R HA -0.128 4.213 4.340 0.003 0.000 0.235 99 R C 2.614 178.830 176.300 -0.140 0.000 1.131 99 R CA 1.439 57.442 56.100 -0.163 0.000 0.960 99 R CB -0.214 30.064 30.300 -0.038 0.000 0.856 99 R HN 0.341 nan 8.270 nan 0.000 0.436 100 R N 0.580 121.032 120.500 -0.079 0.000 2.070 100 R HA -0.149 4.193 4.340 0.003 0.000 0.233 100 R C 2.004 178.265 176.300 -0.065 0.000 1.137 100 R CA 1.368 57.440 56.100 -0.048 0.000 0.945 100 R CB -0.139 30.154 30.300 -0.011 0.000 0.845 100 R HN 0.076 nan 8.270 nan 0.000 0.430 101 L N 1.058 122.229 121.223 -0.086 0.000 2.027 101 L HA -0.088 4.254 4.340 0.003 0.000 0.206 101 L C 2.608 179.405 176.870 -0.122 0.000 1.074 101 L CA 1.688 56.480 54.840 -0.079 0.000 0.745 101 L CB -1.358 40.663 42.059 -0.062 0.000 0.898 101 L HN 0.301 nan 8.230 nan 0.000 0.433 102 R N -0.242 120.108 120.500 -0.250 0.000 2.091 102 R HA -0.161 4.181 4.340 0.003 0.000 0.238 102 R C 2.201 178.424 176.300 -0.129 0.000 1.136 102 R CA 1.543 57.486 56.100 -0.261 0.000 0.959 102 R CB -0.478 29.520 30.300 -0.503 0.000 0.856 102 R HN 0.415 nan 8.270 nan 0.000 0.437 103 G N 1.056 109.790 108.800 -0.110 0.000 2.442 103 G HA2 -0.230 3.731 3.960 0.003 0.000 0.219 103 G HA3 -0.230 3.731 3.960 0.003 0.000 0.219 103 G C 1.416 176.320 174.900 0.006 0.000 1.141 103 G CA 0.789 45.866 45.100 -0.039 0.000 0.763 103 G HN 0.292 nan 8.290 nan 0.000 0.554 104 L N 0.173 121.396 121.223 0.001 0.000 2.376 104 L HA 0.172 4.514 4.340 0.003 0.000 0.219 104 L C 2.624 179.528 176.870 0.056 0.000 1.133 104 L CA 0.717 55.572 54.840 0.025 0.000 0.816 104 L CB -0.033 42.038 42.059 0.020 0.000 0.933 104 L HN 0.293 nan 8.230 nan 0.000 0.449 105 A N -1.461 121.400 122.820 0.069 0.000 2.503 105 A HA 0.174 4.495 4.320 0.003 0.000 0.263 105 A C 1.838 179.577 177.584 0.259 0.000 1.258 105 A CA 0.006 52.130 52.037 0.145 0.000 0.936 105 A CB -0.208 18.862 19.000 0.117 0.000 1.070 105 A HN 0.172 nan 8.150 nan 0.000 0.522 106 T N -1.244 113.423 114.554 0.189 0.000 2.896 106 T HA -0.063 4.288 4.350 0.003 0.000 0.263 106 T C 1.813 176.665 174.700 0.254 0.000 1.050 106 T CA 1.146 63.378 62.100 0.219 0.000 1.140 106 T CB -0.433 68.497 68.868 0.104 0.000 0.877 106 T HN 0.640 nan 8.240 nan 0.000 0.457 107 H N 1.673 120.796 119.070 0.089 0.000 2.353 107 H HA -0.075 4.482 4.556 0.002 0.000 0.298 107 H C -0.827 174.476 175.328 -0.041 0.000 1.103 107 H CA 1.686 57.747 56.048 0.022 0.000 1.293 107 H CB -0.767 28.992 29.762 -0.006 0.000 1.372 107 H HN 0.263 nan 8.280 nan 0.000 0.501 108 P HA -0.064 nan 4.420 nan 0.000 0.230 108 P C 0.528 177.544 177.300 -0.473 0.000 1.158 108 P CA 1.020 63.921 63.100 -0.332 0.000 0.769 108 P CB -0.329 31.055 31.700 -0.526 0.000 0.807 109 F N -1.322 118.599 119.950 -0.049 0.000 2.721 109 F HA 0.098 4.627 4.527 0.002 0.000 0.301 109 F C 1.175 176.937 175.800 -0.063 0.000 1.096 109 F CA -0.086 57.887 58.000 -0.044 0.000 1.308 109 F CB -1.179 37.806 39.000 -0.025 0.000 1.086 109 F HN -0.238 nan 8.300 nan 0.000 0.587 110 T N -0.858 113.706 114.554 0.018 0.000 2.871 110 T HA 0.018 4.370 4.350 0.003 0.000 0.296 110 T C -1.925 172.747 174.700 -0.047 0.000 0.998 110 T CA -1.330 60.740 62.100 -0.050 0.000 1.162 110 T CB 0.847 69.604 68.868 -0.185 0.000 0.947 110 T HN -0.092 nan 8.240 nan 0.000 0.536 111 P HA -0.027 nan 4.420 nan 0.000 0.240 111 P C 1.177 178.459 177.300 -0.030 0.000 1.186 111 P CA 0.431 63.524 63.100 -0.013 0.000 0.755 111 P CB -0.054 31.644 31.700 -0.004 0.000 0.870 112 R N -0.696 119.770 120.500 -0.057 0.000 2.146 112 R HA 0.155 4.497 4.340 0.003 0.000 0.206 112 R C 1.780 178.040 176.300 -0.067 0.000 1.049 112 R CA 0.196 56.262 56.100 -0.057 0.000 1.029 112 R CB -0.198 30.064 30.300 -0.064 0.000 0.949 112 R HN -0.058 nan 8.270 nan 0.000 0.471 113 R N 0.802 121.239 120.500 -0.105 0.000 2.189 113 R HA 0.066 4.408 4.340 0.003 0.000 0.218 113 R C 2.007 178.254 176.300 -0.088 0.000 1.074 113 R CA 0.480 56.514 56.100 -0.110 0.000 0.991 113 R CB -0.051 30.146 30.300 -0.172 0.000 0.883 113 R HN 0.301 nan 8.270 nan 0.000 0.457 114 I N 0.643 121.174 120.570 -0.064 0.000 2.315 114 I HA -0.173 3.998 4.170 0.003 0.000 0.248 114 I C 1.893 178.003 176.117 -0.012 0.000 1.117 114 I CA 1.483 62.765 61.300 -0.031 0.000 1.404 114 I CB -1.284 36.716 38.000 0.001 0.000 1.071 114 I HN 0.056 nan 8.210 nan 0.000 0.419 115 T N 1.260 115.805 114.554 -0.015 0.000 2.867 115 T HA -0.052 4.299 4.350 0.003 0.000 0.268 115 T C 1.979 176.677 174.700 -0.004 0.000 1.057 115 T CA 1.287 63.384 62.100 -0.005 0.000 1.136 115 T CB -0.178 68.685 68.868 -0.008 0.000 0.874 115 T HN 0.433 nan 8.240 nan 0.000 0.466 116 A N 0.373 123.183 122.820 -0.018 0.000 2.067 116 A HA 0.080 4.402 4.320 0.003 0.000 0.219 116 A C 2.356 179.936 177.584 -0.007 0.000 1.158 116 A CA 0.770 52.796 52.037 -0.017 0.000 0.661 116 A CB -0.561 18.420 19.000 -0.033 0.000 0.801 116 A HN 0.370 nan 8.150 nan 0.000 0.452 117 V N -0.558 119.353 119.914 -0.005 0.000 3.506 117 V HA -0.088 4.033 4.120 0.003 0.000 0.263 117 V C 2.232 178.389 176.094 0.103 0.000 1.203 117 V CA 1.450 63.769 62.300 0.032 0.000 1.133 117 V CB -0.122 31.692 31.823 -0.015 0.000 0.802 117 V HN 0.777 nan 8.190 nan 0.000 0.459 118 Q N 0.870 120.707 119.800 0.062 0.000 2.077 118 Q HA -0.196 4.145 4.340 0.003 0.000 0.206 118 Q C -0.347 175.688 176.000 0.060 0.000 0.989 118 Q CA 2.540 58.378 55.803 0.057 0.000 0.853 118 Q CB -0.740 28.018 28.738 0.033 0.000 0.907 118 Q HN 0.510 nan 8.270 nan 0.000 0.418 119 P HA -0.142 nan 4.420 nan 0.000 0.217 119 P C 0.733 178.074 177.300 0.069 0.000 1.150 119 P CA 0.964 64.094 63.100 0.050 0.000 0.832 119 P CB -0.207 31.522 31.700 0.049 0.000 0.787 120 F N 0.258 120.191 119.950 -0.027 0.000 2.113 120 F HA -0.172 4.356 4.527 0.002 0.000 0.297 120 F C 1.917 177.696 175.800 -0.035 0.000 1.103 120 F CA 1.314 59.293 58.000 -0.035 0.000 1.248 120 F CB -0.843 38.132 39.000 -0.041 0.000 0.999 120 F HN -0.316 nan 8.300 nan 0.000 0.475 121 V N 1.263 121.180 119.914 0.005 0.000 2.295 121 V HA -0.311 3.811 4.120 0.003 0.000 0.246 121 V C 2.591 178.604 176.094 -0.134 0.000 1.049 121 V CA 2.332 64.581 62.300 -0.084 0.000 1.024 121 V CB -0.896 30.961 31.823 0.056 0.000 0.648 121 V HN 0.355 nan 8.190 nan 0.000 0.447 122 R N 0.929 121.386 120.500 -0.071 0.000 2.080 122 R HA -0.191 4.150 4.340 0.003 0.000 0.236 122 R C 2.622 178.862 176.300 -0.101 0.000 1.137 122 R CA 2.185 58.251 56.100 -0.057 0.000 0.943 122 R CB -0.444 29.840 30.300 -0.027 0.000 0.846 122 R HN 0.663 nan 8.270 nan 0.000 0.431 123 S N -0.858 114.758 115.700 -0.141 0.000 2.383 123 S HA -0.094 4.378 4.470 0.003 0.000 0.227 123 S C 1.911 176.373 174.600 -0.230 0.000 1.026 123 S CA 1.503 59.611 58.200 -0.154 0.000 0.981 123 S CB -0.464 62.660 63.200 -0.127 0.000 0.818 123 S HN 0.386 nan 8.310 nan 0.000 0.472 124 T N 2.451 116.767 114.554 -0.396 0.000 2.708 124 T HA -0.035 4.316 4.350 0.003 0.000 0.266 124 T C 1.908 176.436 174.700 -0.288 0.000 1.037 124 T CA 1.479 63.309 62.100 -0.450 0.000 1.146 124 T CB -0.684 67.746 68.868 -0.731 0.000 0.865 124 T HN 0.279 nan 8.240 nan 0.000 0.435 125 V N 1.244 121.038 119.914 -0.199 0.000 2.287 125 V HA -0.192 3.930 4.120 0.003 0.000 0.248 125 V C 2.613 178.730 176.094 0.039 0.000 1.053 125 V CA 1.953 64.236 62.300 -0.028 0.000 1.027 125 V CB -0.603 31.280 31.823 0.100 0.000 0.646 125 V HN 0.399 nan 8.190 nan 0.000 0.447 126 E N -0.101 120.084 120.200 -0.026 0.000 2.058 126 E HA -0.244 4.107 4.350 0.003 0.000 0.194 126 E C 2.305 178.886 176.600 -0.033 0.000 0.997 126 E CA 1.644 58.031 56.400 -0.021 0.000 0.801 126 E CB -0.253 29.421 29.700 -0.044 0.000 0.746 126 E HN 0.623 nan 8.360 nan 0.000 0.450 127 Q N -0.440 119.313 119.800 -0.078 0.000 2.084 127 Q HA -0.131 4.211 4.340 0.003 0.000 0.202 127 Q C 2.336 178.296 176.000 -0.068 0.000 0.978 127 Q CA 1.310 57.061 55.803 -0.087 0.000 0.844 127 Q CB -0.120 28.538 28.738 -0.135 0.000 0.898 127 Q HN 0.336 nan 8.270 nan 0.000 0.426 128 L N 0.209 121.387 121.223 -0.074 0.000 2.083 128 L HA -0.191 4.151 4.340 0.003 0.000 0.209 128 L C 2.204 179.142 176.870 0.113 0.000 1.083 128 L CA 0.864 55.687 54.840 -0.027 0.000 0.752 128 L CB -0.297 41.658 42.059 -0.174 0.000 0.899 128 L HN 0.284 nan 8.230 nan 0.000 0.433 129 I N -0.403 120.255 120.570 0.147 0.000 2.394 129 I HA -0.261 3.910 4.170 0.003 0.000 0.251 129 I C 1.923 178.044 176.117 0.007 0.000 1.136 129 I CA 0.929 62.283 61.300 0.089 0.000 1.425 129 I CB -0.428 37.601 38.000 0.048 0.000 1.079 129 I HN 0.247 nan 8.210 nan 0.000 0.425 130 D N 1.391 121.787 120.400 -0.007 0.000 2.144 130 D HA -0.154 4.487 4.640 0.003 0.000 0.199 130 D C 1.786 178.062 176.300 -0.039 0.000 0.984 130 D CA 1.336 55.319 54.000 -0.027 0.000 0.834 130 D CB -0.135 40.646 40.800 -0.031 0.000 0.955 130 D HN 0.302 nan 8.370 nan 0.000 0.465 131 K N -0.098 120.280 120.400 -0.038 0.000 2.437 131 K HA 0.198 4.519 4.320 0.003 0.000 0.198 131 K C 0.252 176.789 176.600 -0.105 0.000 1.024 131 K CA -0.189 56.068 56.287 -0.050 0.000 1.148 131 K CB 0.418 32.902 32.500 -0.026 0.000 0.860 131 K HN 0.075 nan 8.250 nan 0.000 0.515 132 L N 2.479 123.615 121.223 -0.146 0.000 2.426 132 L HA 0.135 4.477 4.340 0.003 0.000 0.271 132 L C -1.988 174.599 176.870 -0.472 0.000 1.169 132 L CA -1.943 52.675 54.840 -0.369 0.000 0.836 132 L CB -0.047 41.870 42.059 -0.236 0.000 1.112 132 L HN -0.105 nan 8.230 nan 0.000 0.465 133 P HA 0.061 nan 4.420 nan 0.000 0.270 133 P C -0.158 176.996 177.300 -0.245 0.000 1.223 133 P CA -0.284 62.498 63.100 -0.531 0.000 0.785 133 P CB 0.552 31.860 31.700 -0.653 0.000 0.923 134 Q N 0.114 119.876 119.800 -0.063 0.000 2.331 134 Q HA 0.078 4.419 4.340 0.003 0.000 0.203 134 Q C 1.253 177.325 176.000 0.120 0.000 0.944 134 Q CA 0.811 56.638 55.803 0.040 0.000 0.892 134 Q CB 0.074 28.823 28.738 0.019 0.000 0.983 134 Q HN 0.652 nan 8.270 nan 0.000 0.482 135 G N 0.187 109.072 108.800 0.140 0.000 3.134 135 G HA2 0.116 4.077 3.960 0.003 0.000 0.158 135 G HA3 0.116 4.077 3.960 0.003 0.000 0.158 135 G C -0.785 174.253 174.900 0.230 0.000 1.334 135 G CA -0.506 44.683 45.100 0.148 0.000 1.001 135 G HN -0.021 nan 8.290 nan 0.000 0.600 136 D N 0.777 121.257 120.400 0.133 0.000 2.312 136 D HA 0.494 5.135 4.640 0.003 0.000 0.252 136 D C -0.550 175.856 176.300 0.178 0.000 1.150 136 D CA 0.409 54.446 54.000 0.062 0.000 0.870 136 D CB 1.016 41.818 40.800 0.002 0.000 1.153 136 D HN 0.271 nan 8.370 nan 0.000 0.457 137 F N -1.090 118.865 119.950 0.007 0.000 2.668 137 F HA 0.334 4.862 4.527 0.002 0.000 0.309 137 F C -0.668 175.211 175.800 0.132 0.000 1.117 137 F CA -1.505 56.528 58.000 0.056 0.000 0.951 137 F CB 1.076 40.038 39.000 -0.063 0.000 1.323 137 F HN -0.066 nan 8.300 nan 0.000 0.451 138 D N 2.070 122.689 120.400 0.364 0.000 2.346 138 D HA 0.055 4.696 4.640 0.003 0.000 0.260 138 D C 0.544 177.112 176.300 0.446 0.000 1.252 138 D CA 0.008 54.164 54.000 0.259 0.000 0.895 138 D CB 0.358 41.276 40.800 0.197 0.000 1.097 138 D HN 0.570 nan 8.370 nan 0.000 0.489 139 F N 4.014 124.027 119.950 0.106 0.000 2.269 139 F HA -0.155 4.373 4.527 0.002 0.000 0.301 139 F C 1.649 177.634 175.800 0.308 0.000 1.082 139 F CA 0.971 59.123 58.000 0.254 0.000 1.360 139 F CB 0.181 39.209 39.000 0.048 0.000 1.041 139 F HN 0.323 nan 8.300 nan 0.000 0.512 140 V N 0.340 120.403 119.914 0.248 0.000 2.237 140 V HA -0.341 3.780 4.120 0.003 0.000 0.245 140 V C 2.411 178.572 176.094 0.111 0.000 1.046 140 V CA 2.338 64.715 62.300 0.128 0.000 1.007 140 V CB -0.944 30.904 31.823 0.041 0.000 0.638 140 V HN 0.403 nan 8.190 nan 0.000 0.445 141 Q N -1.068 118.782 119.800 0.084 0.000 2.181 141 Q HA -0.222 4.119 4.340 0.003 0.000 0.205 141 Q C 2.095 178.062 176.000 -0.055 0.000 0.980 141 Q CA 1.633 57.433 55.803 -0.005 0.000 0.862 141 Q CB -0.022 28.621 28.738 -0.158 0.000 0.905 141 Q HN 0.735 nan 8.270 nan 0.000 0.429 142 H N -2.592 116.580 119.070 0.170 0.000 2.592 142 H HA 0.083 4.641 4.556 0.003 0.000 0.265 142 H C 0.416 175.782 175.328 0.064 0.000 0.955 142 H CA 0.583 56.706 56.048 0.126 0.000 1.175 142 H CB 0.719 30.572 29.762 0.152 0.000 1.433 142 H HN 0.280 nan 8.280 nan 0.000 0.537 143 F N -0.433 119.400 119.950 -0.195 0.000 1.890 143 F HA 0.189 4.718 4.527 0.002 0.000 0.261 143 F C -1.355 174.268 175.800 -0.295 0.000 1.066 143 F CA 0.623 58.395 58.000 -0.380 0.000 1.235 143 F CB -0.132 38.377 39.000 -0.818 0.000 1.548 143 F HN -0.155 nan 8.300 nan 0.000 0.593 144 P HA -0.224 nan 4.420 nan 0.000 0.218 144 P C 1.097 178.432 177.300 0.059 0.000 1.149 144 P CA 2.660 65.829 63.100 0.115 0.000 0.817 144 P CB -0.669 31.183 31.700 0.253 0.000 0.785 145 H N -0.455 118.612 119.070 -0.003 0.000 2.317 145 H HA 0.050 4.608 4.556 0.004 0.000 0.304 145 H C -0.536 174.911 175.328 0.199 0.000 1.067 145 H CA 2.090 58.209 56.048 0.117 0.000 1.352 145 H CB -0.947 28.886 29.762 0.117 0.000 1.398 145 H HN 0.190 nan 8.280 nan 0.000 0.510 146 P HA -0.134 nan 4.420 nan 0.000 0.216 146 P C 1.804 178.972 177.300 -0.220 0.000 1.153 146 P CA 1.086 64.017 63.100 -0.281 0.000 0.848 146 P CB -0.075 31.514 31.700 -0.186 0.000 0.787 147 L N 1.016 122.049 121.223 -0.316 0.000 1.970 147 L HA -0.073 4.269 4.340 0.003 0.000 0.212 147 L C -0.914 175.920 176.870 -0.060 0.000 1.071 147 L CA 2.833 57.492 54.840 -0.302 0.000 0.751 147 L CB -2.370 39.393 42.059 -0.494 0.000 0.889 147 L HN 0.036 nan 8.230 nan 0.000 0.432 148 P HA -0.087 nan 4.420 nan 0.000 0.221 148 P C 1.375 178.840 177.300 0.275 0.000 1.150 148 P CA 1.758 64.965 63.100 0.179 0.000 0.800 148 P CB -0.170 31.642 31.700 0.187 0.000 0.787 149 A N 0.443 123.435 122.820 0.287 0.000 1.877 149 A HA -0.133 4.188 4.320 0.003 0.000 0.216 149 A C 2.376 180.063 177.584 0.173 0.000 1.186 149 A CA 1.371 53.526 52.037 0.196 0.000 0.620 149 A CB -1.639 17.411 19.000 0.084 0.000 0.822 149 A HN 0.121 nan 8.150 nan 0.000 0.443 150 L N -0.591 120.709 121.223 0.128 0.000 2.083 150 L HA -0.147 4.194 4.340 0.003 0.000 0.209 150 L C 2.515 179.539 176.870 0.256 0.000 1.083 150 L CA 0.871 55.794 54.840 0.140 0.000 0.752 150 L CB -0.371 41.667 42.059 -0.034 0.000 0.899 150 L HN 0.249 nan 8.230 nan 0.000 0.433 151 V N -0.768 119.289 119.914 0.238 0.000 2.358 151 V HA -0.292 3.829 4.120 0.003 0.000 0.246 151 V C 2.543 178.704 176.094 0.112 0.000 1.047 151 V CA 1.459 63.913 62.300 0.257 0.000 1.035 151 V CB -0.359 31.588 31.823 0.208 0.000 0.658 151 V HN 0.362 nan 8.190 nan 0.000 0.452 152 M N -1.095 118.583 119.600 0.130 0.000 2.117 152 M HA -0.183 4.299 4.480 0.003 0.000 0.262 152 M C 2.357 178.638 176.300 -0.031 0.000 1.065 152 M CA 1.641 56.993 55.300 0.085 0.000 1.114 152 M CB -1.597 31.105 32.600 0.170 0.000 1.361 152 M HN 0.450 nan 8.290 nan 0.000 0.408 153 C N -0.064 119.270 119.300 0.056 0.000 2.429 153 C HA -0.174 4.288 4.460 0.003 0.000 0.277 153 C C 2.847 177.750 174.990 -0.145 0.000 1.262 153 C CA 1.115 60.154 59.018 0.036 0.000 1.733 153 C CB -1.043 26.825 27.740 0.213 0.000 2.010 153 C HN 0.567 nan 8.230 nan 0.000 0.483 154 Q N 0.433 120.134 119.800 -0.164 0.000 2.079 154 Q HA -0.087 4.254 4.340 0.003 0.000 0.200 154 Q C 1.905 177.703 176.000 -0.337 0.000 0.974 154 Q CA 1.634 57.220 55.803 -0.362 0.000 0.840 154 Q CB -0.393 27.859 28.738 -0.809 0.000 0.898 154 Q HN 0.570 nan 8.270 nan 0.000 0.430 155 L N -0.685 120.369 121.223 -0.281 0.000 2.027 155 L HA -0.050 4.291 4.340 0.003 0.000 0.206 155 L C 1.892 178.581 176.870 -0.302 0.000 1.074 155 L CA 1.251 55.926 54.840 -0.275 0.000 0.745 155 L CB -0.203 41.722 42.059 -0.223 0.000 0.898 155 L HN 0.256 nan 8.230 nan 0.000 0.433 156 L N -1.283 119.683 121.223 -0.429 0.000 2.591 156 L HA 0.212 4.553 4.340 0.003 0.000 0.228 156 L C 1.321 177.765 176.870 -0.710 0.000 1.133 156 L CA 0.563 55.024 54.840 -0.632 0.000 0.880 156 L CB -0.298 41.174 42.059 -0.979 0.000 1.033 156 L HN 0.476 nan 8.230 nan 0.000 0.450 157 G N -0.503 108.001 108.800 -0.494 0.000 2.132 157 G HA2 -0.273 3.689 3.960 0.003 0.000 0.234 157 G HA3 -0.273 3.689 3.960 0.003 0.000 0.234 157 G C 0.061 174.939 174.900 -0.037 0.000 0.989 157 G CA -0.435 44.528 45.100 -0.228 0.000 0.676 157 G HN 0.096 nan 8.290 nan 0.000 0.522 158 F N 0.700 120.678 119.950 0.046 0.000 2.410 158 F HA 0.518 5.047 4.527 0.004 0.000 0.334 158 F C -1.374 174.473 175.800 0.078 0.000 1.134 158 F CA -3.219 54.839 58.000 0.098 0.000 1.227 158 F CB -0.243 38.880 39.000 0.204 0.000 1.194 158 F HN -0.163 nan 8.300 nan 0.000 0.571 159 P HA 0.051 nan 4.420 nan 0.000 0.264 159 P C 0.896 178.320 177.300 0.207 0.000 1.183 159 P CA 0.263 63.476 63.100 0.188 0.000 0.763 159 P CB 0.494 32.289 31.700 0.158 0.000 0.807 160 L N 2.760 124.077 121.223 0.156 0.000 2.201 160 L HA -0.163 4.179 4.340 0.003 0.000 0.212 160 L C 2.195 179.191 176.870 0.211 0.000 1.105 160 L CA 1.299 56.239 54.840 0.165 0.000 0.775 160 L CB -0.740 41.392 42.059 0.121 0.000 0.913 160 L HN 0.523 nan 8.230 nan 0.000 0.440 161 E N -0.315 119.997 120.200 0.188 0.000 2.338 161 E HA -0.221 4.131 4.350 0.003 0.000 0.197 161 E C 0.585 177.320 176.600 0.226 0.000 1.007 161 E CA 1.163 57.694 56.400 0.217 0.000 0.849 161 E CB -0.188 29.591 29.700 0.133 0.000 0.774 161 E HN 0.425 nan 8.360 nan 0.000 0.506 162 D N 0.673 121.189 120.400 0.194 0.000 2.340 162 D HA -0.042 4.600 4.640 0.003 0.000 0.220 162 D C 1.351 177.661 176.300 0.018 0.000 1.039 162 D CA 0.217 54.272 54.000 0.091 0.000 0.866 162 D CB -0.352 40.536 40.800 0.147 0.000 0.913 162 D HN 0.536 nan 8.370 nan 0.000 0.523 163 Y N 0.368 120.667 120.300 -0.002 0.000 2.193 163 Y HA -0.236 4.316 4.550 0.004 0.000 0.285 163 Y C 1.775 177.636 175.900 -0.066 0.000 1.166 163 Y CA 1.488 59.566 58.100 -0.037 0.000 1.181 163 Y CB -0.565 37.866 38.460 -0.048 0.000 0.976 163 Y HN -0.138 nan 8.280 nan 0.000 0.520 164 D N 0.189 120.024 120.400 -0.942 0.000 2.123 164 D HA -0.118 4.524 4.640 0.003 0.000 0.200 164 D C 1.978 178.100 176.300 -0.297 0.000 0.976 164 D CA 2.068 55.708 54.000 -0.599 0.000 0.831 164 D CB -0.124 40.286 40.800 -0.650 0.000 0.974 164 D HN 0.429 nan 8.370 nan 0.000 0.469 165 T N -0.545 113.826 114.554 -0.305 0.000 2.652 165 T HA -0.139 4.213 4.350 0.003 0.000 0.267 165 T C 2.080 176.543 174.700 -0.395 0.000 1.039 165 T CA 1.320 63.239 62.100 -0.302 0.000 1.153 165 T CB -0.469 68.231 68.868 -0.280 0.000 0.863 165 T HN -0.015 nan 8.240 nan 0.000 0.428 166 V N 1.431 121.080 119.914 -0.442 0.000 2.343 166 V HA -0.113 4.009 4.120 0.003 0.000 0.247 166 V C 2.850 178.693 176.094 -0.419 0.000 1.051 166 V CA 1.955 63.966 62.300 -0.482 0.000 1.036 166 V CB -1.419 30.226 31.823 -0.297 0.000 0.654 166 V HN 0.613 nan 8.190 nan 0.000 0.451 167 G N -0.397 108.166 108.800 -0.396 0.000 2.433 167 G HA2 -0.233 3.729 3.960 0.003 0.000 0.216 167 G HA3 -0.233 3.729 3.960 0.003 0.000 0.216 167 G C 1.758 176.397 174.900 -0.436 0.000 1.186 167 G CA 0.646 45.356 45.100 -0.651 0.000 0.779 167 G HN 0.399 nan 8.290 nan 0.000 0.543 168 R N -0.275 120.060 120.500 -0.275 0.000 2.096 168 R HA 0.057 4.398 4.340 0.003 0.000 0.235 168 R C 2.672 178.858 176.300 -0.189 0.000 1.127 168 R CA 0.767 56.737 56.100 -0.217 0.000 0.968 168 R CB -0.459 29.717 30.300 -0.207 0.000 0.861 168 R HN 0.335 nan 8.270 nan 0.000 0.440 169 L N -0.129 120.948 121.223 -0.243 0.000 2.013 169 L HA -0.272 4.069 4.340 0.003 0.000 0.212 169 L C 2.656 179.424 176.870 -0.172 0.000 1.073 169 L CA 1.612 56.319 54.840 -0.222 0.000 0.753 169 L CB -0.541 41.339 42.059 -0.298 0.000 0.890 169 L HN 0.217 nan 8.230 nan 0.000 0.432 170 S N -0.155 115.443 115.700 -0.170 0.000 2.383 170 S HA -0.120 4.351 4.470 0.003 0.000 0.227 170 S C 1.947 176.572 174.600 0.043 0.000 1.026 170 S CA 0.989 59.161 58.200 -0.047 0.000 0.981 170 S CB -0.254 62.963 63.200 0.027 0.000 0.818 170 S HN 0.304 nan 8.310 nan 0.000 0.472 171 I N 0.932 121.527 120.570 0.042 0.000 2.226 171 I HA -0.094 4.077 4.170 0.003 0.000 0.245 171 I C 2.344 178.469 176.117 0.014 0.000 1.100 171 I CA 1.288 62.630 61.300 0.070 0.000 1.374 171 I CB -0.247 37.772 38.000 0.033 0.000 1.057 171 I HN 0.241 nan 8.210 nan 0.000 0.413 172 E N -0.321 119.858 120.200 -0.035 0.000 2.482 172 E HA -0.082 4.269 4.350 0.003 0.000 0.196 172 E C 0.793 177.366 176.600 -0.045 0.000 1.047 172 E CA 0.438 56.812 56.400 -0.043 0.000 0.869 172 E CB 0.100 29.761 29.700 -0.065 0.000 0.836 172 E HN 0.104 nan 8.360 nan 0.000 0.520 173 T N 0.380 114.905 114.554 -0.049 0.000 3.378 173 T HA 0.154 4.506 4.350 0.003 0.000 0.359 173 T C -0.691 174.001 174.700 -0.014 0.000 1.815 173 T CA -0.790 61.272 62.100 -0.063 0.000 1.509 173 T CB -0.516 68.262 68.868 -0.150 0.000 1.049 173 T HN -0.127 nan 8.240 nan 0.000 0.705 174 N N 4.226 122.935 118.700 0.015 0.000 2.421 174 N HA 0.175 4.916 4.740 0.003 0.000 0.260 174 N C 1.272 176.814 175.510 0.054 0.000 1.173 174 N CA -0.296 52.782 53.050 0.047 0.000 0.960 174 N CB 0.141 38.659 38.487 0.052 0.000 1.273 174 N HN 0.613 nan 8.380 nan 0.000 0.497 175 L N 2.129 123.397 121.223 0.076 0.000 2.131 175 L HA -0.038 4.304 4.340 0.003 0.000 0.210 175 L C 2.268 179.211 176.870 0.121 0.000 1.092 175 L CA 1.127 56.030 54.840 0.105 0.000 0.759 175 L CB -0.411 41.739 42.059 0.153 0.000 0.903 175 L HN 0.575 nan 8.230 nan 0.000 0.435 176 G N 0.272 109.143 108.800 0.119 0.000 2.440 176 G HA2 -0.253 3.709 3.960 0.003 0.000 0.218 176 G HA3 -0.253 3.709 3.960 0.003 0.000 0.218 176 G C 1.631 176.580 174.900 0.082 0.000 1.154 176 G CA 0.590 45.757 45.100 0.110 0.000 0.767 176 G HN 0.257 nan 8.290 nan 0.000 0.552 177 L N 0.451 121.716 121.223 0.069 0.000 2.191 177 L HA -0.006 4.336 4.340 0.003 0.000 0.212 177 L C 3.152 180.049 176.870 0.045 0.000 1.103 177 L CA 0.807 55.679 54.840 0.054 0.000 0.769 177 L CB -0.133 41.955 42.059 0.048 0.000 0.908 177 L HN 0.336 nan 8.230 nan 0.000 0.438 178 A N -0.732 122.118 122.820 0.051 0.000 2.169 178 A HA 0.096 4.417 4.320 0.003 0.000 0.212 178 A C 1.364 178.971 177.584 0.038 0.000 1.153 178 A CA 0.059 52.123 52.037 0.044 0.000 0.756 178 A CB -0.274 18.758 19.000 0.052 0.000 0.813 178 A HN 0.310 nan 8.150 nan 0.000 0.471 179 L N 1.469 122.714 121.223 0.037 0.000 2.511 179 L HA 0.209 4.550 4.340 0.003 0.000 0.239 179 L C 0.479 177.349 176.870 0.000 0.000 1.400 179 L CA -0.043 54.800 54.840 0.006 0.000 1.226 179 L CB -0.662 41.395 42.059 -0.003 0.000 1.475 179 L HN 0.336 nan 8.230 nan 0.000 0.428 180 S N 0.028 115.730 115.700 0.003 0.000 2.587 180 S HA 0.193 4.664 4.470 0.003 0.000 0.269 180 S C 0.163 174.764 174.600 0.002 0.000 1.154 180 S CA -0.628 57.572 58.200 -0.000 0.000 0.824 180 S CB 1.119 64.322 63.200 0.006 0.000 1.118 180 S HN 0.593 nan 8.310 nan 0.000 0.462 181 N N 0.906 119.605 118.700 -0.002 0.000 2.280 181 N HA 0.114 4.856 4.740 0.003 0.000 0.192 181 N C -0.240 175.271 175.510 0.003 0.000 1.109 181 N CA -0.424 52.627 53.050 0.001 0.000 0.855 181 N CB 0.146 38.631 38.487 -0.004 0.000 0.974 181 N HN 0.478 nan 8.380 nan 0.000 0.482 182 D N 1.098 121.500 120.400 0.004 0.000 2.383 182 D HA -0.020 4.622 4.640 0.003 0.000 0.252 182 D C 0.549 176.854 176.300 0.008 0.000 1.166 182 D CA 0.151 54.154 54.000 0.005 0.000 0.879 182 D CB 1.660 42.462 40.800 0.005 0.000 1.164 182 D HN 0.192 nan 8.370 nan 0.000 0.462 183 Q N 2.433 122.238 119.800 0.008 0.000 2.137 183 Q HA -0.073 4.268 4.340 0.003 0.000 0.198 183 Q C 1.111 177.117 176.000 0.010 0.000 0.960 183 Q CA 1.207 57.015 55.803 0.010 0.000 0.847 183 Q CB 0.311 29.054 28.738 0.008 0.000 0.915 183 Q HN 0.539 nan 8.270 nan 0.000 0.448 184 D N -0.518 119.887 120.400 0.008 0.000 2.123 184 D HA -0.102 4.539 4.640 0.003 0.000 0.200 184 D C 1.563 177.869 176.300 0.010 0.000 0.976 184 D CA 0.949 54.954 54.000 0.008 0.000 0.831 184 D CB 0.153 40.957 40.800 0.006 0.000 0.974 184 D HN 0.264 nan 8.370 nan 0.000 0.469 185 I N 0.852 121.429 120.570 0.012 0.000 2.546 185 I HA -0.172 4.000 4.170 0.003 0.000 0.255 185 I C 2.306 178.432 176.117 0.015 0.000 1.163 185 I CA 0.398 61.707 61.300 0.015 0.000 1.457 185 I CB -0.079 37.932 38.000 0.018 0.000 1.092 185 I HN -0.062 nan 8.210 nan 0.000 0.434 186 L N -0.425 120.808 121.223 0.016 0.000 2.141 186 L HA -0.140 4.201 4.340 0.003 0.000 0.209 186 L C 2.431 179.310 176.870 0.015 0.000 1.094 186 L CA 1.261 56.112 54.840 0.018 0.000 0.763 186 L CB -0.202 41.869 42.059 0.020 0.000 0.908 186 L HN 0.009 nan 8.230 nan 0.000 0.437 187 V N -0.262 119.659 119.914 0.012 0.000 2.332 187 V HA -0.368 3.753 4.120 0.003 0.000 0.248 187 V C 2.575 178.673 176.094 0.005 0.000 1.055 187 V CA 2.248 64.554 62.300 0.010 0.000 1.038 187 V CB -0.624 31.203 31.823 0.008 0.000 0.651 187 V HN 0.470 nan 8.190 nan 0.000 0.450 188 K N -0.249 120.154 120.400 0.004 0.000 2.057 188 K HA -0.119 4.202 4.320 0.003 0.000 0.206 188 K C 1.985 178.581 176.600 -0.008 0.000 1.050 188 K CA 1.316 57.602 56.287 -0.001 0.000 0.935 188 K CB -0.166 32.335 32.500 0.002 0.000 0.715 188 K HN 0.318 nan 8.250 nan 0.000 0.439 189 V N 1.478 121.391 119.914 -0.002 0.000 2.295 189 V HA -0.226 3.896 4.120 0.003 0.000 0.246 189 V C 2.337 178.417 176.094 -0.024 0.000 1.049 189 V CA 2.007 64.301 62.300 -0.011 0.000 1.024 189 V CB -0.466 31.360 31.823 0.006 0.000 0.648 189 V HN 0.444 nan 8.190 nan 0.000 0.447 190 E N -0.165 120.032 120.200 -0.005 0.000 2.110 190 E HA -0.288 4.063 4.350 0.003 0.000 0.193 190 E C 2.324 178.921 176.600 -0.005 0.000 0.988 190 E CA 1.578 57.980 56.400 0.003 0.000 0.804 190 E CB -0.031 29.681 29.700 0.022 0.000 0.745 190 E HN 0.693 nan 8.360 nan 0.000 0.458 191 Q N -0.411 119.384 119.800 -0.008 0.000 2.084 191 Q HA -0.130 4.212 4.340 0.003 0.000 0.202 191 Q C 2.058 178.038 176.000 -0.033 0.000 0.978 191 Q CA 1.599 57.395 55.803 -0.012 0.000 0.844 191 Q CB -0.245 28.487 28.738 -0.011 0.000 0.898 191 Q HN 0.314 nan 8.270 nan 0.000 0.426 192 G N 1.369 110.138 108.800 -0.051 0.000 2.421 192 G HA2 -0.250 3.711 3.960 0.003 0.000 0.216 192 G HA3 -0.250 3.711 3.960 0.003 0.000 0.216 192 G C 1.419 176.235 174.900 -0.138 0.000 1.171 192 G CA 0.499 45.548 45.100 -0.085 0.000 0.775 192 G HN 0.350 nan 8.290 nan 0.000 0.543 193 L N 0.738 121.864 121.223 -0.161 0.000 1.989 193 L HA -0.087 4.255 4.340 0.003 0.000 0.211 193 L C 3.008 179.763 176.870 -0.193 0.000 1.071 193 L CA 2.032 56.700 54.840 -0.286 0.000 0.749 193 L CB -0.882 41.047 42.059 -0.217 0.000 0.890 193 L HN 0.348 nan 8.230 nan 0.000 0.431 194 G N -0.750 108.043 108.800 -0.012 0.000 2.446 194 G HA2 -0.326 3.635 3.960 0.003 0.000 0.217 194 G HA3 -0.326 3.635 3.960 0.003 0.000 0.217 194 G C 1.615 176.550 174.900 0.058 0.000 1.168 194 G CA 0.798 45.954 45.100 0.093 0.000 0.771 194 G HN 0.263 nan 8.290 nan 0.000 0.551 195 R N -0.532 119.963 120.500 -0.009 0.000 2.091 195 R HA 0.054 4.395 4.340 0.003 0.000 0.238 195 R C 2.587 178.870 176.300 -0.029 0.000 1.136 195 R CA 1.634 57.724 56.100 -0.017 0.000 0.959 195 R CB -0.425 29.847 30.300 -0.046 0.000 0.856 195 R HN 0.482 nan 8.270 nan 0.000 0.437 196 M N -1.018 118.513 119.600 -0.115 0.000 2.132 196 M HA -0.142 4.340 4.480 0.003 0.000 0.263 196 M C 1.132 177.388 176.300 -0.074 0.000 1.065 196 M CA 1.620 56.820 55.300 -0.167 0.000 1.122 196 M CB -0.036 32.369 32.600 -0.325 0.000 1.365 196 M HN 0.078 nan 8.290 nan 0.000 0.411 197 F N 1.468 121.391 119.950 -0.045 0.000 2.171 197 F HA -0.214 4.315 4.527 0.002 0.000 0.300 197 F C 2.055 177.848 175.800 -0.011 0.000 1.090 197 F CA 1.365 59.350 58.000 -0.025 0.000 1.293 197 F CB -1.048 37.936 39.000 -0.028 0.000 1.013 197 F HN 0.249 nan 8.300 nan 0.000 0.486 198 D N -1.152 119.356 120.400 0.180 0.000 2.116 198 D HA -0.270 4.371 4.640 0.003 0.000 0.193 198 D C 2.113 178.448 176.300 0.058 0.000 0.998 198 D CA 1.505 55.560 54.000 0.092 0.000 0.836 198 D CB -0.877 39.962 40.800 0.064 0.000 0.951 198 D HN 0.349 nan 8.370 nan 0.000 0.449 199 Y N 0.646 120.909 120.300 -0.061 0.000 2.163 199 Y HA -0.168 4.384 4.550 0.003 0.000 0.288 199 Y C 2.062 177.872 175.900 -0.150 0.000 1.136 199 Y CA 0.999 59.017 58.100 -0.137 0.000 1.147 199 Y CB -0.162 38.170 38.460 -0.213 0.000 0.987 199 Y HN -0.130 nan 8.280 nan 0.000 0.509 200 L N -0.775 120.492 121.223 0.073 0.000 2.027 200 L HA -0.181 4.160 4.340 0.003 0.000 0.206 200 L C 2.500 179.385 176.870 0.025 0.000 1.074 200 L CA 1.290 56.173 54.840 0.073 0.000 0.745 200 L CB -1.344 40.844 42.059 0.216 0.000 0.898 200 L HN 0.146 nan 8.230 nan 0.000 0.433 201 V N -0.308 119.630 119.914 0.041 0.000 2.343 201 V HA -0.303 3.819 4.120 0.003 0.000 0.247 201 V C 2.711 178.767 176.094 -0.063 0.000 1.051 201 V CA 1.592 63.885 62.300 -0.011 0.000 1.036 201 V CB -1.094 30.724 31.823 -0.009 0.000 0.654 201 V HN 0.500 nan 8.190 nan 0.000 0.451 202 A N -0.057 122.700 122.820 -0.105 0.000 1.908 202 A HA -0.166 4.155 4.320 0.003 0.000 0.218 202 A C 2.406 179.897 177.584 -0.155 0.000 1.181 202 A CA 2.273 54.227 52.037 -0.139 0.000 0.627 202 A CB -0.794 18.094 19.000 -0.187 0.000 0.818 202 A HN 0.591 nan 8.150 nan 0.000 0.445 203 A N -0.411 122.276 122.820 -0.220 0.000 1.930 203 A HA -0.009 4.312 4.320 0.003 0.000 0.217 203 A C 2.104 179.679 177.584 -0.015 0.000 1.175 203 A CA 1.381 53.341 52.037 -0.129 0.000 0.627 203 A CB -0.546 18.374 19.000 -0.134 0.000 0.815 203 A HN 0.488 nan 8.150 nan 0.000 0.443 204 I N -0.240 120.321 120.570 -0.015 0.000 2.226 204 I HA -0.209 3.962 4.170 0.003 0.000 0.245 204 I C 2.354 178.444 176.117 -0.044 0.000 1.100 204 I CA 1.182 62.468 61.300 -0.023 0.000 1.374 204 I CB -0.216 37.753 38.000 -0.051 0.000 1.057 204 I HN 0.281 nan 8.210 nan 0.000 0.413 205 E N 0.795 120.967 120.200 -0.047 0.000 2.106 205 E HA -0.176 4.176 4.350 0.003 0.000 0.192 205 E C 2.103 178.702 176.600 -0.002 0.000 0.984 205 E CA 0.839 57.222 56.400 -0.028 0.000 0.806 205 E CB -0.216 29.465 29.700 -0.031 0.000 0.750 205 E HN 0.388 nan 8.360 nan 0.000 0.458 206 K N 0.642 121.035 120.400 -0.012 0.000 2.063 206 K HA -0.086 4.236 4.320 0.003 0.000 0.208 206 K C 1.936 178.551 176.600 0.024 0.000 1.048 206 K CA 0.778 57.066 56.287 0.002 0.000 0.928 206 K CB -0.038 32.456 32.500 -0.011 0.000 0.713 206 K HN -0.012 nan 8.250 nan 0.000 0.442 207 R N 0.960 121.476 120.500 0.027 0.000 2.236 207 R HA 0.011 4.352 4.340 0.003 0.000 0.208 207 R C 1.988 178.338 176.300 0.083 0.000 1.036 207 R CA 0.645 56.771 56.100 0.043 0.000 1.001 207 R CB -0.156 30.162 30.300 0.030 0.000 0.896 207 R HN 0.240 nan 8.270 nan 0.000 0.464 208 K N 0.214 120.667 120.400 0.088 0.000 2.097 208 K HA -0.040 4.282 4.320 0.003 0.000 0.205 208 K C 1.988 178.723 176.600 0.224 0.000 1.050 208 K CA 1.059 57.471 56.287 0.208 0.000 0.938 208 K CB 0.090 32.685 32.500 0.159 0.000 0.718 208 K HN -0.068 nan 8.250 nan 0.000 0.442 209 V N 1.230 121.212 119.914 0.114 0.000 2.302 209 V HA -0.146 3.975 4.120 0.003 0.000 0.243 209 V C 0.197 176.327 176.094 0.059 0.000 1.036 209 V CA 1.365 63.708 62.300 0.071 0.000 1.020 209 V CB -0.181 31.667 31.823 0.042 0.000 0.657 209 V HN 0.286 nan 8.190 nan 0.000 0.453 210 E N 0.649 120.882 120.200 0.055 0.000 2.255 210 E HA 0.362 4.714 4.350 0.003 0.000 0.245 210 E C -2.776 173.853 176.600 0.047 0.000 0.909 210 E CA -1.883 54.541 56.400 0.041 0.000 0.747 210 E CB 1.383 31.098 29.700 0.024 0.000 1.215 210 E HN 0.343 nan 8.360 nan 0.000 0.424 211 P HA 0.166 nan 4.420 nan 0.000 0.275 211 P C 0.023 177.336 177.300 0.022 0.000 1.227 211 P CA -0.171 62.961 63.100 0.052 0.000 0.781 211 P CB 1.289 33.036 31.700 0.077 0.000 0.906 212 G N 0.934 109.739 108.800 0.007 0.000 3.122 212 G HA2 0.252 4.214 3.960 0.003 0.000 0.180 212 G HA3 0.252 4.214 3.960 0.003 0.000 0.180 212 G C -0.314 174.572 174.900 -0.025 0.000 1.279 212 G CA -0.375 44.718 45.100 -0.011 0.000 0.987 212 G HN 0.274 nan 8.290 nan 0.000 0.589 213 D N 0.181 120.556 120.400 -0.041 0.000 2.349 213 D HA 0.124 4.766 4.640 0.003 0.000 0.214 213 D C 0.614 176.871 176.300 -0.071 0.000 1.063 213 D CA -0.007 53.962 54.000 -0.052 0.000 0.847 213 D CB 0.279 41.046 40.800 -0.054 0.000 0.933 213 D HN 0.448 nan 8.370 nan 0.000 0.513 214 D N 0.133 120.485 120.400 -0.081 0.000 2.411 214 D HA -0.027 4.615 4.640 0.003 0.000 0.251 214 D C 1.343 177.585 176.300 -0.097 0.000 1.201 214 D CA -0.604 53.326 54.000 -0.116 0.000 0.996 214 D CB 1.597 42.312 40.800 -0.141 0.000 1.101 214 D HN -0.121 nan 8.370 nan 0.000 0.504 215 L N 0.277 121.426 121.223 -0.122 0.000 2.109 215 L HA -0.107 4.234 4.340 0.003 0.000 0.207 215 L C 2.261 179.108 176.870 -0.038 0.000 1.086 215 L CA 1.845 56.641 54.840 -0.073 0.000 0.760 215 L CB -0.990 41.024 42.059 -0.074 0.000 0.910 215 L HN 0.524 nan 8.230 nan 0.000 0.437 216 T N -0.991 113.527 114.554 -0.062 0.000 2.708 216 T HA -0.157 4.195 4.350 0.003 0.000 0.266 216 T C 1.972 176.669 174.700 -0.005 0.000 1.037 216 T CA 1.704 63.800 62.100 -0.008 0.000 1.146 216 T CB -0.312 68.572 68.868 0.026 0.000 0.865 216 T HN 0.385 nan 8.240 nan 0.000 0.435 217 S N 1.224 116.914 115.700 -0.016 0.000 2.382 217 S HA -0.126 4.346 4.470 0.003 0.000 0.228 217 S C 1.827 176.426 174.600 -0.002 0.000 1.027 217 S CA 1.013 59.211 58.200 -0.003 0.000 0.991 217 S CB -0.431 62.765 63.200 -0.007 0.000 0.823 217 S HN 0.454 nan 8.310 nan 0.000 0.469 218 D N 1.518 121.911 120.400 -0.012 0.000 2.097 218 D HA -0.041 4.601 4.640 0.003 0.000 0.195 218 D C 1.773 178.078 176.300 0.008 0.000 0.989 218 D CA 0.964 54.959 54.000 -0.009 0.000 0.827 218 D CB -0.329 40.464 40.800 -0.011 0.000 0.966 218 D HN 0.381 nan 8.370 nan 0.000 0.456 219 I N 0.105 120.683 120.570 0.014 0.000 2.439 219 I HA -0.163 4.009 4.170 0.003 0.000 0.251 219 I C 2.335 178.463 176.117 0.018 0.000 1.139 219 I CA 0.324 61.639 61.300 0.025 0.000 1.438 219 I CB -0.056 37.962 38.000 0.031 0.000 1.085 219 I HN -0.134 nan 8.210 nan 0.000 0.427 220 V N 0.838 120.742 119.914 -0.017 0.000 2.407 220 V HA -0.263 3.859 4.120 0.003 0.000 0.248 220 V C 2.631 178.673 176.094 -0.087 0.000 1.055 220 V CA 1.785 64.037 62.300 -0.080 0.000 1.049 220 V CB -0.711 31.061 31.823 -0.085 0.000 0.662 220 V HN 0.367 nan 8.190 nan 0.000 0.455 221 R N -0.326 120.182 120.500 0.013 0.000 2.075 221 R HA -0.113 4.229 4.340 0.003 0.000 0.232 221 R C 2.367 178.708 176.300 0.069 0.000 1.126 221 R CA 1.447 57.593 56.100 0.076 0.000 0.963 221 R CB -0.425 29.909 30.300 0.056 0.000 0.858 221 R HN 0.535 nan 8.270 nan 0.000 0.435 222 A N 0.141 122.993 122.820 0.052 0.000 1.969 222 A HA -0.179 4.143 4.320 0.003 0.000 0.218 222 A C 1.861 179.490 177.584 0.075 0.000 1.169 222 A CA 0.929 52.998 52.037 0.054 0.000 0.635 222 A CB -0.552 18.477 19.000 0.049 0.000 0.810 222 A HN 0.433 nan 8.150 nan 0.000 0.445 223 F N 0.448 120.352 119.950 -0.077 0.000 2.146 223 F HA -0.157 4.372 4.527 0.003 0.000 0.298 223 F C 2.122 177.903 175.800 -0.031 0.000 1.096 223 F CA 2.110 60.057 58.000 -0.088 0.000 1.275 223 F CB -0.539 38.356 39.000 -0.173 0.000 1.008 223 F HN 0.432 nan 8.300 nan 0.000 0.480 224 H N -1.876 117.175 119.070 -0.032 0.000 2.521 224 H HA -0.102 4.455 4.556 0.003 0.000 0.286 224 H C 0.955 176.205 175.328 -0.130 0.000 1.034 224 H CA 0.921 56.893 56.048 -0.127 0.000 1.278 224 H CB -0.009 29.760 29.762 0.011 0.000 1.386 224 H HN 0.228 nan 8.280 nan 0.000 0.567 225 D N -0.614 119.797 120.400 0.019 0.000 2.349 225 D HA 0.066 4.707 4.640 0.003 0.000 0.214 225 D C 1.127 177.399 176.300 -0.046 0.000 1.063 225 D CA 0.511 54.506 54.000 -0.009 0.000 0.847 225 D CB 0.050 40.857 40.800 0.011 0.000 0.933 225 D HN 0.412 nan 8.370 nan 0.000 0.513 226 G N 0.417 109.155 108.800 -0.104 0.000 2.273 226 G HA2 -0.267 3.694 3.960 0.003 0.000 0.280 226 G HA3 -0.267 3.694 3.960 0.003 0.000 0.280 226 G C 1.001 175.878 174.900 -0.038 0.000 1.047 226 G CA 0.567 45.602 45.100 -0.108 0.000 0.869 226 G HN 0.304 nan 8.290 nan 0.000 0.502 227 V N -0.596 119.312 119.914 -0.009 0.000 2.992 227 V HA 0.388 4.509 4.120 0.003 0.000 0.250 227 V C 1.311 177.430 176.094 0.042 0.000 1.090 227 V CA 1.843 64.153 62.300 0.016 0.000 1.101 227 V CB -0.180 31.654 31.823 0.018 0.000 0.743 227 V HN 0.894 nan 8.190 nan 0.000 0.468 228 L N -0.693 120.575 121.223 0.075 0.000 2.424 228 L HA 0.799 5.141 4.340 0.003 0.000 0.258 228 L C -1.050 175.944 176.870 0.207 0.000 0.995 228 L CA -1.014 53.897 54.840 0.119 0.000 0.821 228 L CB 2.134 44.259 42.059 0.110 0.000 1.383 228 L HN 0.192 nan 8.230 nan 0.000 0.410 229 D N -0.366 120.160 120.400 0.211 0.000 2.433 229 D HA 0.134 4.775 4.640 0.003 0.000 0.255 229 D C 0.386 176.886 176.300 0.333 0.000 1.226 229 D CA -0.238 53.940 54.000 0.297 0.000 1.015 229 D CB 0.639 41.568 40.800 0.215 0.000 1.091 229 D HN 0.704 nan 8.370 nan 0.000 0.527 230 D N -1.695 118.898 120.400 0.322 0.000 2.144 230 D HA -0.205 4.436 4.640 0.003 0.000 0.200 230 D C 1.545 177.856 176.300 0.018 0.000 0.978 230 D CA 0.916 54.921 54.000 0.009 0.000 0.833 230 D CB -0.389 40.408 40.800 -0.005 0.000 0.961 230 D HN 0.511 nan 8.370 nan 0.000 0.470 231 Y N 1.594 121.890 120.300 -0.008 0.000 2.181 231 Y HA -0.101 4.450 4.550 0.001 0.000 0.288 231 Y C 2.020 177.937 175.900 0.029 0.000 1.146 231 Y CA 1.776 59.863 58.100 -0.021 0.000 1.164 231 Y CB -0.223 38.238 38.460 0.003 0.000 0.982 231 Y HN -0.005 nan 8.280 nan 0.000 0.515 232 E N 0.251 120.438 120.200 -0.022 0.000 2.153 232 E HA -0.212 4.140 4.350 0.003 0.000 0.194 232 E C 2.282 178.856 176.600 -0.044 0.000 0.988 232 E CA 1.057 57.415 56.400 -0.071 0.000 0.811 232 E CB -0.282 29.452 29.700 0.056 0.000 0.746 232 E HN 0.538 nan 8.360 nan 0.000 0.466 233 L N 1.453 122.662 121.223 -0.022 0.000 1.955 233 L HA -0.244 4.098 4.340 0.003 0.000 0.213 233 L C 2.798 179.665 176.870 -0.006 0.000 1.072 233 L CA 1.801 56.621 54.840 -0.033 0.000 0.755 233 L CB -0.235 41.733 42.059 -0.152 0.000 0.888 233 L HN 0.106 nan 8.230 nan 0.000 0.432 234 R N -1.530 118.954 120.500 -0.027 0.000 2.115 234 R HA -0.112 4.229 4.340 0.003 0.000 0.230 234 R C 1.831 178.303 176.300 0.287 0.000 1.111 234 R CA 1.715 57.871 56.100 0.093 0.000 0.976 234 R CB -1.137 29.161 30.300 -0.003 0.000 0.870 234 R HN 0.260 nan 8.270 nan 0.000 0.445 235 T N 2.057 116.705 114.554 0.156 0.000 2.708 235 T HA -0.103 4.249 4.350 0.003 0.000 0.266 235 T C 1.716 176.594 174.700 0.296 0.000 1.037 235 T CA 1.298 63.590 62.100 0.321 0.000 1.146 235 T CB -0.215 68.627 68.868 -0.045 0.000 0.865 235 T HN 0.115 nan 8.240 nan 0.000 0.435 236 L N 1.376 122.681 121.223 0.137 0.000 2.131 236 L HA -0.003 4.339 4.340 0.003 0.000 0.210 236 L C 2.350 179.315 176.870 0.158 0.000 1.092 236 L CA 1.361 56.268 54.840 0.112 0.000 0.759 236 L CB -0.652 41.441 42.059 0.055 0.000 0.903 236 L HN 0.088 nan 8.230 nan 0.000 0.435 237 V N -0.327 119.697 119.914 0.182 0.000 2.427 237 V HA -0.203 3.918 4.120 0.003 0.000 0.248 237 V C 2.730 178.973 176.094 0.249 0.000 1.051 237 V CA 1.396 63.820 62.300 0.206 0.000 1.048 237 V CB -1.235 30.715 31.823 0.212 0.000 0.666 237 V HN 0.565 nan 8.190 nan 0.000 0.456 238 A N 0.010 123.005 122.820 0.293 0.000 1.930 238 A HA -0.182 4.140 4.320 0.003 0.000 0.217 238 A C 2.400 180.207 177.584 0.371 0.000 1.175 238 A CA 2.291 54.475 52.037 0.245 0.000 0.627 238 A CB -0.893 18.178 19.000 0.119 0.000 0.815 238 A HN 0.496 nan 8.150 nan 0.000 0.443 239 T N -0.190 114.624 114.554 0.435 0.000 2.708 239 T HA -0.132 4.219 4.350 0.003 0.000 0.266 239 T C 1.879 176.703 174.700 0.208 0.000 1.037 239 T CA 1.666 63.974 62.100 0.347 0.000 1.146 239 T CB -0.491 68.468 68.868 0.150 0.000 0.865 239 T HN 0.151 nan 8.240 nan 0.000 0.435 240 V N 1.538 121.554 119.914 0.171 0.000 2.295 240 V HA -0.108 4.014 4.120 0.003 0.000 0.246 240 V C 2.396 178.602 176.094 0.186 0.000 1.049 240 V CA 1.358 63.746 62.300 0.147 0.000 1.024 240 V CB -0.745 31.184 31.823 0.176 0.000 0.648 240 V HN 0.313 nan 8.190 nan 0.000 0.447 241 L N 0.123 121.472 121.223 0.210 0.000 1.989 241 L HA -0.130 4.211 4.340 0.003 0.000 0.211 241 L C 2.382 179.387 176.870 0.226 0.000 1.071 241 L CA 2.031 57.001 54.840 0.217 0.000 0.749 241 L CB -0.678 41.509 42.059 0.213 0.000 0.890 241 L HN 0.121 nan 8.230 nan 0.000 0.431 242 V N 0.362 120.403 119.914 0.212 0.000 2.255 242 V HA -0.321 3.801 4.120 0.003 0.000 0.247 242 V C 2.834 179.060 176.094 0.220 0.000 1.051 242 V CA 1.865 64.301 62.300 0.225 0.000 1.018 242 V CB -1.545 30.415 31.823 0.228 0.000 0.641 242 V HN 0.642 nan 8.190 nan 0.000 0.445 243 A N 0.272 123.199 122.820 0.179 0.000 1.978 243 A HA -0.100 4.221 4.320 0.003 0.000 0.220 243 A C 2.305 179.963 177.584 0.124 0.000 1.170 243 A CA 1.993 54.098 52.037 0.113 0.000 0.636 243 A CB -0.966 18.055 19.000 0.035 0.000 0.810 243 A HN 0.579 nan 8.150 nan 0.000 0.448 244 G N -2.803 106.099 108.800 0.170 0.000 2.603 244 G HA2 0.035 3.996 3.960 0.003 0.000 0.214 244 G HA3 0.035 3.996 3.960 0.003 0.000 0.214 244 G C 1.394 176.444 174.900 0.249 0.000 1.140 244 G CA 1.039 46.258 45.100 0.199 0.000 0.800 244 G HN 0.548 nan 8.290 nan 0.000 0.533 245 Y N 0.937 121.324 120.300 0.144 0.000 2.239 245 Y HA 0.180 4.731 4.550 0.001 0.000 0.293 245 Y C 2.646 178.650 175.900 0.174 0.000 1.126 245 Y CA 1.123 59.313 58.100 0.150 0.000 1.128 245 Y CB 0.091 38.634 38.460 0.139 0.000 1.066 245 Y HN 0.048 nan 8.280 nan 0.000 0.516 246 E N 0.160 120.405 120.200 0.074 0.000 2.038 246 E HA -0.193 4.159 4.350 0.003 0.000 0.195 246 E C 2.192 178.870 176.600 0.130 0.000 1.000 246 E CA 2.342 58.775 56.400 0.055 0.000 0.803 246 E CB -0.992 28.804 29.700 0.160 0.000 0.750 246 E HN 0.681 nan 8.360 nan 0.000 0.448 247 T N -0.508 114.109 114.554 0.104 0.000 2.652 247 T HA -0.152 4.200 4.350 0.003 0.000 0.267 247 T C 2.124 176.900 174.700 0.127 0.000 1.039 247 T CA 2.173 64.337 62.100 0.108 0.000 1.153 247 T CB -1.015 67.905 68.868 0.087 0.000 0.863 247 T HN 0.039 nan 8.240 nan 0.000 0.428 248 T N 2.400 117.018 114.554 0.107 0.000 2.720 248 T HA -0.158 4.194 4.350 0.003 0.000 0.268 248 T C 2.049 176.804 174.700 0.091 0.000 1.037 248 T CA 1.383 63.557 62.100 0.123 0.000 1.144 248 T CB -0.683 68.265 68.868 0.133 0.000 0.864 248 T HN 0.448 nan 8.240 nan 0.000 0.444 249 N N 1.175 119.847 118.700 -0.047 0.000 2.018 249 N HA -0.170 4.571 4.740 0.003 0.000 0.196 249 N C 1.737 177.221 175.510 -0.044 0.000 1.043 249 N CA 1.947 54.916 53.050 -0.135 0.000 0.856 249 N CB -0.552 37.637 38.487 -0.497 0.000 1.042 249 N HN 0.533 nan 8.380 nan 0.000 0.423 250 H N -0.472 118.598 119.070 0.000 0.000 2.387 250 H HA -0.026 4.531 4.556 0.002 0.000 0.299 250 H C 1.954 177.342 175.328 0.099 0.000 1.090 250 H CA 1.574 57.648 56.048 0.044 0.000 1.332 250 H CB -0.093 29.685 29.762 0.026 0.000 1.386 250 H HN 0.305 nan 8.280 nan 0.000 0.516 251 Q N 0.677 120.610 119.800 0.222 0.000 2.124 251 Q HA -0.078 4.263 4.340 0.003 0.000 0.202 251 Q C 2.053 178.197 176.000 0.240 0.000 0.977 251 Q CA 1.143 57.070 55.803 0.206 0.000 0.850 251 Q CB -0.298 28.547 28.738 0.179 0.000 0.901 251 Q HN 0.494 nan 8.270 nan 0.000 0.429 252 L N -0.537 120.850 121.223 0.273 0.000 2.046 252 L HA -0.152 4.190 4.340 0.003 0.000 0.208 252 L C 2.309 179.404 176.870 0.375 0.000 1.077 252 L CA 1.120 56.189 54.840 0.381 0.000 0.747 252 L CB -0.628 41.727 42.059 0.493 0.000 0.896 252 L HN 0.293 nan 8.230 nan 0.000 0.432 253 A N -0.243 122.766 122.820 0.315 0.000 1.930 253 A HA -0.139 4.183 4.320 0.003 0.000 0.217 253 A C 2.222 179.867 177.584 0.100 0.000 1.175 253 A CA 1.265 53.420 52.037 0.196 0.000 0.627 253 A CB -0.595 18.475 19.000 0.115 0.000 0.815 253 A HN 0.365 nan 8.150 nan 0.000 0.443 254 L N -0.893 120.429 121.223 0.165 0.000 2.141 254 L HA -0.141 4.200 4.340 0.003 0.000 0.209 254 L C 3.043 180.061 176.870 0.248 0.000 1.094 254 L CA 0.759 55.732 54.840 0.222 0.000 0.763 254 L CB -0.437 41.765 42.059 0.239 0.000 0.908 254 L HN 0.443 nan 8.230 nan 0.000 0.437 255 A N -0.182 122.780 122.820 0.235 0.000 1.883 255 A HA -0.233 4.089 4.320 0.003 0.000 0.217 255 A C 2.274 180.029 177.584 0.285 0.000 1.186 255 A CA 1.611 53.823 52.037 0.291 0.000 0.624 255 A CB -0.349 18.874 19.000 0.371 0.000 0.822 255 A HN 0.258 nan 8.150 nan 0.000 0.444 256 M N -2.048 117.602 119.600 0.084 0.000 2.175 256 M HA -0.074 4.407 4.480 0.003 0.000 0.264 256 M C 2.115 178.367 176.300 -0.080 0.000 1.063 256 M CA 1.199 56.431 55.300 -0.113 0.000 1.119 256 M CB -1.501 30.725 32.600 -0.625 0.000 1.377 256 M HN 0.622 nan 8.290 nan 0.000 0.415 257 Y N 2.039 122.267 120.300 -0.121 0.000 2.145 257 Y HA -0.261 4.291 4.550 0.004 0.000 0.286 257 Y C 1.890 177.742 175.900 -0.080 0.000 1.145 257 Y CA 1.921 59.977 58.100 -0.072 0.000 1.148 257 Y CB -0.301 38.185 38.460 0.043 0.000 0.981 257 Y HN 0.278 nan 8.280 nan 0.000 0.507 258 D N -0.361 119.977 120.400 -0.104 0.000 2.097 258 D HA -0.195 4.446 4.640 0.003 0.000 0.195 258 D C 1.974 177.864 176.300 -0.684 0.000 0.989 258 D CA 1.614 55.289 54.000 -0.541 0.000 0.827 258 D CB -0.725 39.571 40.800 -0.840 0.000 0.966 258 D HN 0.364 nan 8.370 nan 0.000 0.456 259 F N 1.070 120.861 119.950 -0.265 0.000 2.407 259 F HA 0.109 4.637 4.527 0.002 0.000 0.299 259 F C 2.367 178.006 175.800 -0.267 0.000 1.097 259 F CA 0.341 58.263 58.000 -0.130 0.000 1.422 259 F CB -0.469 38.645 39.000 0.190 0.000 1.067 259 F HN -0.091 nan 8.300 nan 0.000 0.539 260 A N -0.574 122.113 122.820 -0.222 0.000 1.968 260 A HA -0.168 4.153 4.320 0.003 0.000 0.217 260 A C 2.125 179.502 177.584 -0.344 0.000 1.169 260 A CA 1.236 53.081 52.037 -0.321 0.000 0.638 260 A CB -0.502 18.287 19.000 -0.353 0.000 0.812 260 A HN 0.409 nan 8.150 nan 0.000 0.446 261 Q N -1.038 118.492 119.800 -0.450 0.000 2.187 261 Q HA -0.021 4.321 4.340 0.003 0.000 0.199 261 Q C -0.112 175.450 176.000 -0.729 0.000 0.957 261 Q CA 0.733 56.179 55.803 -0.596 0.000 0.857 261 Q CB 0.121 28.434 28.738 -0.707 0.000 0.929 261 Q HN 0.770 nan 8.270 nan 0.000 0.453 262 H N -0.126 118.778 119.070 -0.277 0.000 2.348 262 H HA 0.165 4.723 4.556 0.002 0.000 0.232 262 H C -1.938 173.417 175.328 0.044 0.000 1.419 262 H CA -1.688 54.281 56.048 -0.133 0.000 1.416 262 H CB 1.035 30.694 29.762 -0.171 0.000 1.510 262 H HN 0.166 nan 8.280 nan 0.000 0.507 263 P HA -0.111 nan 4.420 nan 0.000 0.229 263 P C 1.100 178.514 177.300 0.190 0.000 1.160 263 P CA 0.774 63.931 63.100 0.096 0.000 0.777 263 P CB 0.444 32.124 31.700 -0.033 0.000 0.814 264 D N 0.301 120.803 120.400 0.170 0.000 2.183 264 D HA -0.178 4.464 4.640 0.003 0.000 0.203 264 D C 1.703 178.125 176.300 0.203 0.000 0.969 264 D CA 0.983 55.077 54.000 0.157 0.000 0.842 264 D CB -0.704 40.162 40.800 0.109 0.000 0.957 264 D HN 0.249 nan 8.370 nan 0.000 0.484 265 Q N -0.866 119.109 119.800 0.291 0.000 2.269 265 Q HA -0.028 4.313 4.340 0.003 0.000 0.201 265 Q C 1.935 178.148 176.000 0.354 0.000 0.946 265 Q CA 0.236 56.231 55.803 0.321 0.000 0.877 265 Q CB -0.091 28.887 28.738 0.399 0.000 0.963 265 Q HN 0.442 nan 8.270 nan 0.000 0.472 266 W N 1.132 122.541 121.300 0.182 0.000 2.338 266 W HA -0.188 4.474 4.660 0.003 0.000 0.304 266 W C 1.400 177.876 176.519 -0.072 0.000 1.212 266 W CA 1.117 58.403 57.345 -0.097 0.000 1.264 266 W CB 0.032 29.452 29.460 -0.066 0.000 1.142 266 W HN 0.180 nan 8.180 nan 0.000 0.512 267 M N 0.906 120.640 119.600 0.223 0.000 2.296 267 M HA -0.154 4.328 4.480 0.003 0.000 0.265 267 M C 1.764 178.071 176.300 0.011 0.000 1.064 267 M CA 1.422 56.785 55.300 0.105 0.000 1.109 267 M CB -1.127 31.552 32.600 0.131 0.000 1.396 267 M HN 0.007 nan 8.290 nan 0.000 0.430 268 K N 0.372 120.786 120.400 0.023 0.000 2.097 268 K HA -0.029 4.293 4.320 0.003 0.000 0.205 268 K C 1.898 178.457 176.600 -0.068 0.000 1.050 268 K CA 1.029 57.312 56.287 -0.006 0.000 0.938 268 K CB -0.138 32.378 32.500 0.028 0.000 0.718 268 K HN 0.304 nan 8.250 nan 0.000 0.442 269 I N 1.166 121.651 120.570 -0.142 0.000 2.353 269 I HA -0.227 3.945 4.170 0.003 0.000 0.248 269 I C 2.495 178.459 176.117 -0.254 0.000 1.119 269 I CA 0.977 62.138 61.300 -0.233 0.000 1.417 269 I CB -0.211 37.547 38.000 -0.403 0.000 1.078 269 I HN 0.103 nan 8.210 nan 0.000 0.421 270 K N 1.478 121.713 120.400 -0.275 0.000 2.032 270 K HA -0.219 4.103 4.320 0.003 0.000 0.209 270 K C 1.960 178.488 176.600 -0.119 0.000 1.048 270 K CA 1.716 57.878 56.287 -0.208 0.000 0.927 270 K CB 0.011 32.425 32.500 -0.143 0.000 0.712 270 K HN 0.359 nan 8.250 nan 0.000 0.441 271 E N -0.089 120.061 120.200 -0.084 0.000 2.072 271 E HA -0.115 4.236 4.350 0.003 0.000 0.190 271 E C 0.450 177.016 176.600 -0.058 0.000 0.982 271 E CA 0.670 57.038 56.400 -0.054 0.000 0.803 271 E CB 0.022 29.702 29.700 -0.032 0.000 0.755 271 E HN 0.299 nan 8.360 nan 0.000 0.453 272 N N 0.317 118.976 118.700 -0.068 0.000 2.746 272 N HA 0.112 4.854 4.740 0.003 0.000 0.250 272 N C -2.396 173.065 175.510 -0.081 0.000 1.146 272 N CA -1.699 51.314 53.050 -0.062 0.000 0.828 272 N CB 1.212 39.673 38.487 -0.044 0.000 1.158 272 N HN -0.218 nan 8.380 nan 0.000 0.519 273 P HA -0.131 nan 4.420 nan 0.000 0.221 273 P C 0.605 177.859 177.300 -0.077 0.000 1.145 273 P CA 0.931 63.968 63.100 -0.105 0.000 0.795 273 P CB 0.274 31.918 31.700 -0.093 0.000 0.775 274 E N -0.812 119.356 120.200 -0.055 0.000 2.516 274 E HA -0.022 4.330 4.350 0.003 0.000 0.199 274 E C 1.592 178.172 176.600 -0.032 0.000 1.069 274 E CA 0.513 56.890 56.400 -0.037 0.000 0.876 274 E CB -0.336 29.347 29.700 -0.028 0.000 0.843 274 E HN 0.399 nan 8.360 nan 0.000 0.530 275 L N -0.078 121.119 121.223 -0.044 0.000 2.492 275 L HA 0.022 4.363 4.340 0.003 0.000 0.223 275 L C 2.362 179.219 176.870 -0.022 0.000 1.132 275 L CA 0.257 55.077 54.840 -0.033 0.000 0.850 275 L CB -0.257 41.779 42.059 -0.038 0.000 0.966 275 L HN 0.028 nan 8.230 nan 0.000 0.454 276 A N 1.067 123.864 122.820 -0.039 0.000 1.940 276 A HA -0.126 4.196 4.320 0.003 0.000 0.219 276 A C -0.149 177.451 177.584 0.028 0.000 1.176 276 A CA 1.511 53.535 52.037 -0.023 0.000 0.631 276 A CB -1.547 17.421 19.000 -0.054 0.000 0.814 276 A HN 0.255 nan 8.150 nan 0.000 0.446 277 P HA -0.220 nan 4.420 nan 0.000 0.215 277 P C 1.598 178.928 177.300 0.051 0.000 1.157 277 P CA 1.819 64.945 63.100 0.044 0.000 0.868 277 P CB -0.189 31.529 31.700 0.031 0.000 0.788 278 Q N -1.110 118.708 119.800 0.029 0.000 2.378 278 Q HA 0.084 4.425 4.340 0.003 0.000 0.205 278 Q C 1.887 177.891 176.000 0.008 0.000 0.954 278 Q CA 1.054 56.866 55.803 0.015 0.000 0.901 278 Q CB -0.771 27.962 28.738 -0.007 0.000 0.981 278 Q HN 0.037 nan 8.270 nan 0.000 0.483 279 A N 1.251 124.102 122.820 0.051 0.000 1.873 279 A HA -0.093 4.229 4.320 0.003 0.000 0.215 279 A C 2.316 180.008 177.584 0.179 0.000 1.186 279 A CA 1.417 53.535 52.037 0.135 0.000 0.616 279 A CB -0.860 18.279 19.000 0.232 0.000 0.823 279 A HN 0.236 nan 8.150 nan 0.000 0.442 280 V N 0.404 120.421 119.914 0.171 0.000 2.287 280 V HA -0.255 3.867 4.120 0.003 0.000 0.248 280 V C 2.625 178.802 176.094 0.137 0.000 1.053 280 V CA 2.271 64.683 62.300 0.187 0.000 1.027 280 V CB -0.722 31.205 31.823 0.173 0.000 0.646 280 V HN 0.518 nan 8.190 nan 0.000 0.447 281 E N -0.243 120.009 120.200 0.087 0.000 2.118 281 E HA -0.249 4.103 4.350 0.003 0.000 0.195 281 E C 2.224 178.791 176.600 -0.055 0.000 0.992 281 E CA 1.460 57.883 56.400 0.038 0.000 0.804 281 E CB -0.192 29.528 29.700 0.035 0.000 0.741 281 E HN 0.659 nan 8.360 nan 0.000 0.458 282 E N 0.404 120.545 120.200 -0.098 0.000 2.150 282 E HA -0.088 4.263 4.350 0.003 0.000 0.193 282 E C 2.038 178.611 176.600 -0.045 0.000 0.985 282 E CA 0.520 56.775 56.400 -0.242 0.000 0.814 282 E CB -0.046 29.336 29.700 -0.531 0.000 0.752 282 E HN -0.003 nan 8.360 nan 0.000 0.466 283 V N 0.540 120.532 119.914 0.130 0.000 2.295 283 V HA -0.240 3.882 4.120 0.003 0.000 0.246 283 V C 2.384 178.588 176.094 0.183 0.000 1.049 283 V CA 1.672 64.143 62.300 0.284 0.000 1.024 283 V CB -0.466 31.530 31.823 0.289 0.000 0.648 283 V HN 0.303 nan 8.190 nan 0.000 0.447 284 L N -0.508 120.761 121.223 0.077 0.000 2.131 284 L HA -0.162 4.179 4.340 0.003 0.000 0.210 284 L C 2.692 179.479 176.870 -0.139 0.000 1.092 284 L CA 1.608 56.436 54.840 -0.020 0.000 0.759 284 L CB -0.534 41.492 42.059 -0.056 0.000 0.903 284 L HN 0.261 nan 8.230 nan 0.000 0.435 285 R N -0.749 119.596 120.500 -0.259 0.000 2.057 285 R HA -0.198 4.144 4.340 0.003 0.000 0.229 285 R C 2.252 178.464 176.300 -0.145 0.000 1.136 285 R CA 1.632 57.406 56.100 -0.544 0.000 0.952 285 R CB -0.356 29.572 30.300 -0.620 0.000 0.848 285 R HN 0.305 nan 8.270 nan 0.000 0.430 286 W N 0.970 122.174 121.300 -0.160 0.000 2.418 286 W HA -0.006 4.656 4.660 0.003 0.000 0.292 286 W C 0.360 176.868 176.519 -0.018 0.000 1.213 286 W CA 1.601 58.916 57.345 -0.051 0.000 1.283 286 W CB 0.284 29.867 29.460 0.204 0.000 1.119 286 W HN 0.092 nan 8.180 nan 0.000 0.542 287 S N 0.051 115.874 115.700 0.205 0.000 2.317 287 S HA 0.342 4.813 4.470 0.003 0.000 0.144 287 S C -2.800 171.880 174.600 0.133 0.000 1.660 287 S CA -1.354 56.935 58.200 0.149 0.000 1.273 287 S CB 0.824 64.189 63.200 0.276 0.000 1.330 287 S HN -0.136 nan 8.310 nan 0.000 0.395 288 P HA 0.137 nan 4.420 nan 0.000 0.276 288 P C 1.015 178.315 177.300 0.000 0.000 1.243 288 P CA 0.086 63.200 63.100 0.023 0.000 0.768 288 P CB 1.299 33.006 31.700 0.012 0.000 0.856 289 T N 2.943 117.503 114.554 0.011 0.000 2.849 289 T HA -0.073 4.278 4.350 0.003 0.000 0.270 289 T C 0.789 175.469 174.700 -0.034 0.000 1.066 289 T CA 1.104 63.222 62.100 0.029 0.000 1.130 289 T CB -0.498 68.413 68.868 0.071 0.000 0.864 289 T HN 0.301 nan 8.240 nan 0.000 0.481 290 L N 2.742 123.913 121.223 -0.087 0.000 2.321 290 L HA 0.315 4.657 4.340 0.003 0.000 0.272 290 L C -1.433 175.304 176.870 -0.221 0.000 1.050 290 L CA -1.897 52.866 54.840 -0.127 0.000 0.893 290 L CB 1.747 43.734 42.059 -0.120 0.000 1.272 290 L HN 0.028 nan 8.230 nan 0.000 0.435 291 P HA -0.132 nan 4.420 nan 0.000 0.215 291 P C 0.538 177.466 177.300 -0.620 0.000 1.153 291 P CA 1.046 63.768 63.100 -0.630 0.000 0.853 291 P CB 0.311 31.318 31.700 -1.154 0.000 0.788 292 V N 1.302 120.946 119.914 -0.451 0.000 2.370 292 V HA 0.117 4.239 4.120 0.003 0.000 0.279 292 V C 1.704 177.650 176.094 -0.246 0.000 1.029 292 V CA 0.211 62.304 62.300 -0.344 0.000 0.870 292 V CB 0.852 32.490 31.823 -0.308 0.000 0.984 292 V HN 0.198 nan 8.190 nan 0.000 0.451 293 T N 2.312 116.734 114.554 -0.219 0.000 2.914 293 T HA 0.296 4.648 4.350 0.003 0.000 0.240 293 T C 0.808 175.418 174.700 -0.149 0.000 1.025 293 T CA 0.594 62.592 62.100 -0.170 0.000 1.198 293 T CB 0.154 68.933 68.868 -0.149 0.000 0.892 293 T HN 0.749 nan 8.240 nan 0.000 0.417 294 A N 2.990 125.734 122.820 -0.127 0.000 2.258 294 A HA 0.611 4.932 4.320 0.003 0.000 0.316 294 A C 0.323 177.814 177.584 -0.155 0.000 1.279 294 A CA -0.748 51.222 52.037 -0.112 0.000 0.876 294 A CB 0.281 19.257 19.000 -0.039 0.000 1.170 294 A HN 0.565 nan 8.150 nan 0.000 0.520 295 T N 1.559 115.965 114.554 -0.246 0.000 2.733 295 T HA 0.665 5.016 4.350 0.003 0.000 0.294 295 T C -0.151 174.518 174.700 -0.051 0.000 0.956 295 T CA -0.776 61.106 62.100 -0.362 0.000 0.987 295 T CB 0.653 69.129 68.868 -0.653 0.000 0.920 295 T HN 0.574 nan 8.240 nan 0.000 0.470 296 R N 2.449 123.036 120.500 0.146 0.000 2.807 296 R HA 0.741 5.082 4.340 0.003 0.000 0.276 296 R C -1.120 175.309 176.300 0.215 0.000 0.979 296 R CA -0.918 55.266 56.100 0.140 0.000 0.928 296 R CB 2.287 32.662 30.300 0.126 0.000 1.191 296 R HN 0.546 nan 8.270 nan 0.000 0.471 297 V N 1.011 121.024 119.914 0.165 0.000 2.628 297 V HA 0.494 4.616 4.120 0.003 0.000 0.306 297 V C 0.063 176.265 176.094 0.180 0.000 1.045 297 V CA -1.163 61.239 62.300 0.170 0.000 0.905 297 V CB 1.916 33.824 31.823 0.142 0.000 0.997 297 V HN 0.910 nan 8.190 nan 0.000 0.436 298 A N 2.958 125.908 122.820 0.216 0.000 2.491 298 A HA 0.561 4.882 4.320 0.003 0.000 0.261 298 A C 1.177 178.886 177.584 0.209 0.000 1.101 298 A CA 0.498 52.710 52.037 0.291 0.000 0.772 298 A CB 0.443 19.637 19.000 0.324 0.000 1.043 298 A HN 1.381 nan 8.150 nan 0.000 0.501 299 A N 2.331 125.262 122.820 0.184 0.000 2.132 299 A HA 0.344 4.666 4.320 0.003 0.000 0.213 299 A C 0.729 178.391 177.584 0.129 0.000 1.154 299 A CA 1.052 53.163 52.037 0.124 0.000 0.753 299 A CB -0.150 18.897 19.000 0.080 0.000 0.826 299 A HN 0.968 nan 8.150 nan 0.000 0.469 300 E N -0.985 119.331 120.200 0.193 0.000 2.447 300 E HA 0.321 4.673 4.350 0.003 0.000 0.279 300 E C -2.079 174.704 176.600 0.306 0.000 1.053 300 E CA -1.033 55.482 56.400 0.192 0.000 0.840 300 E CB 0.287 30.070 29.700 0.138 0.000 1.409 300 E HN -0.049 nan 8.360 nan 0.000 0.461 301 D N 1.119 121.653 120.400 0.223 0.000 2.351 301 D HA 0.423 5.065 4.640 0.003 0.000 0.251 301 D C -0.454 176.041 176.300 0.325 0.000 1.137 301 D CA 0.428 54.545 54.000 0.196 0.000 0.879 301 D CB 0.289 41.148 40.800 0.099 0.000 1.181 301 D HN 0.399 nan 8.370 nan 0.000 0.448 302 F N -1.193 118.802 119.950 0.076 0.000 2.831 302 F HA 0.564 5.092 4.527 0.002 0.000 0.318 302 F C -1.228 174.631 175.800 0.098 0.000 1.174 302 F CA -1.277 56.767 58.000 0.074 0.000 0.918 302 F CB 1.562 40.602 39.000 0.067 0.000 1.364 302 F HN 0.123 nan 8.300 nan 0.000 0.475 303 E N 1.379 121.695 120.200 0.193 0.000 2.260 303 E HA 0.619 4.971 4.350 0.003 0.000 0.266 303 E C -2.269 174.433 176.600 0.171 0.000 0.887 303 E CA -0.810 55.647 56.400 0.095 0.000 0.777 303 E CB 2.435 32.189 29.700 0.090 0.000 1.205 303 E HN 0.668 nan 8.360 nan 0.000 0.414 304 V N 4.804 124.807 119.914 0.150 0.000 2.409 304 V HA 0.279 4.401 4.120 0.003 0.000 0.291 304 V C -0.071 176.022 176.094 -0.001 0.000 1.020 304 V CA -0.962 61.365 62.300 0.045 0.000 0.848 304 V CB 1.411 33.225 31.823 -0.014 0.000 0.990 304 V HN 0.882 nan 8.190 nan 0.000 0.430 305 N N 4.170 122.796 118.700 -0.122 0.000 2.727 305 N HA -0.237 4.505 4.740 0.003 0.000 0.249 305 N C 1.207 176.796 175.510 0.132 0.000 1.048 305 N CA 1.658 54.658 53.050 -0.084 0.000 0.714 305 N CB -1.152 37.099 38.487 -0.394 0.000 0.959 305 N HN 1.509 nan 8.380 nan 0.000 0.544 306 G N -2.604 106.268 108.800 0.120 0.000 2.498 306 G HA2 -0.370 3.592 3.960 0.003 0.000 0.229 306 G HA3 -0.370 3.592 3.960 0.003 0.000 0.229 306 G C 0.070 175.077 174.900 0.178 0.000 1.156 306 G CA 0.182 45.364 45.100 0.138 0.000 0.680 306 G HN 0.572 nan 8.290 nan 0.000 0.512 307 V N 4.214 124.293 119.914 0.274 0.000 2.485 307 V HA 0.381 4.502 4.120 0.003 0.000 0.287 307 V C 1.163 177.392 176.094 0.226 0.000 1.022 307 V CA 0.584 63.052 62.300 0.281 0.000 1.067 307 V CB 0.590 32.593 31.823 0.301 0.000 0.967 307 V HN 0.699 nan 8.190 nan 0.000 0.479 308 R N 5.519 126.132 120.500 0.188 0.000 2.312 308 R HA 0.684 5.025 4.340 0.003 0.000 0.311 308 R C -1.099 175.248 176.300 0.079 0.000 1.004 308 R CA -0.694 55.450 56.100 0.072 0.000 0.902 308 R CB 1.175 31.495 30.300 0.033 0.000 1.073 308 R HN 0.561 nan 8.270 nan 0.000 0.457 309 I N 4.740 125.205 120.570 -0.176 0.000 2.371 309 I HA 0.292 4.464 4.170 0.003 0.000 0.282 309 I C -2.049 173.963 176.117 -0.175 0.000 1.031 309 I CA -2.563 58.621 61.300 -0.193 0.000 1.180 309 I CB 1.733 39.411 38.000 -0.536 0.000 1.336 309 I HN 0.468 nan 8.210 nan 0.000 0.467 310 P HA 0.125 nan 4.420 nan 0.000 0.276 310 P C -0.353 176.982 177.300 0.057 0.000 1.252 310 P CA -0.337 62.762 63.100 -0.002 0.000 0.802 310 P CB 0.423 32.097 31.700 -0.043 0.000 1.035 311 T N 0.714 115.314 114.554 0.076 0.000 2.831 311 T HA 0.330 4.682 4.350 0.003 0.000 0.291 311 T C 1.345 176.096 174.700 0.084 0.000 0.981 311 T CA 1.342 63.503 62.100 0.102 0.000 1.174 311 T CB -0.705 68.215 68.868 0.086 0.000 0.929 311 T HN 0.839 nan 8.240 nan 0.000 0.532 312 G N 2.994 111.857 108.800 0.105 0.000 2.184 312 G HA2 -0.219 3.742 3.960 0.003 0.000 0.206 312 G HA3 -0.219 3.742 3.960 0.003 0.000 0.206 312 G C 0.251 175.215 174.900 0.108 0.000 0.995 312 G CA -0.277 44.879 45.100 0.093 0.000 0.651 312 G HN 0.797 nan 8.290 nan 0.000 0.511 313 T N 3.721 118.355 114.554 0.134 0.000 2.761 313 T HA 0.512 4.863 4.350 0.003 0.000 0.296 313 T C -2.359 172.415 174.700 0.123 0.000 0.934 313 T CA -0.618 61.578 62.100 0.161 0.000 1.091 313 T CB 1.808 70.820 68.868 0.240 0.000 0.896 313 T HN 0.115 nan 8.240 nan 0.000 0.515 314 P HA 0.326 nan 4.420 nan 0.000 0.276 314 P C -1.057 176.225 177.300 -0.031 0.000 1.235 314 P CA -0.402 62.726 63.100 0.046 0.000 0.772 314 P CB 0.617 32.275 31.700 -0.070 0.000 0.871 315 V N 5.073 125.073 119.914 0.143 0.000 2.443 315 V HA 0.379 4.501 4.120 0.003 0.000 0.293 315 V C -0.618 175.720 176.094 0.406 0.000 1.021 315 V CA -0.413 61.972 62.300 0.143 0.000 0.848 315 V CB 0.827 32.751 31.823 0.167 0.000 0.998 315 V HN 0.317 nan 8.190 nan 0.000 0.424 316 F N 4.700 124.640 119.950 -0.016 0.000 2.436 316 F HA 0.641 5.169 4.527 0.001 0.000 0.340 316 F C 0.246 176.007 175.800 -0.065 0.000 1.113 316 F CA -2.046 55.932 58.000 -0.036 0.000 1.022 316 F CB 1.924 40.893 39.000 -0.052 0.000 1.128 316 F HN 0.272 nan 8.300 nan 0.000 0.466 317 M N 3.270 122.921 119.600 0.086 0.000 2.105 317 M HA 0.121 4.602 4.480 0.003 0.000 0.350 317 M C -0.160 176.082 176.300 -0.095 0.000 1.308 317 M CA -0.299 55.001 55.300 -0.000 0.000 1.108 317 M CB 0.361 32.949 32.600 -0.019 0.000 1.622 317 M HN 0.564 nan 8.290 nan 0.000 0.468 318 C N 4.318 123.552 119.300 -0.110 0.000 2.158 318 C HA 0.541 5.002 4.460 0.003 0.000 0.350 318 C C 1.719 176.549 174.990 -0.267 0.000 1.064 318 C CA -0.170 58.715 59.018 -0.222 0.000 1.507 318 C CB -1.360 26.289 27.740 -0.151 0.000 1.934 318 C HN 0.998 nan 8.230 nan 0.000 0.479 319 A N 2.870 125.471 122.820 -0.365 0.000 1.933 319 A HA -0.196 4.125 4.320 0.003 0.000 0.218 319 A C 1.959 179.105 177.584 -0.729 0.000 1.175 319 A CA 2.145 53.847 52.037 -0.558 0.000 0.628 319 A CB -0.910 17.787 19.000 -0.505 0.000 0.814 319 A HN 1.010 nan 8.150 nan 0.000 0.444 320 H N -0.523 118.182 119.070 -0.609 0.000 2.319 320 H HA -0.104 4.454 4.556 0.003 0.000 0.299 320 H C 1.823 176.993 175.328 -0.264 0.000 1.092 320 H CA 2.285 58.051 56.048 -0.471 0.000 1.302 320 H CB -0.002 29.350 29.762 -0.684 0.000 1.373 320 H HN 0.165 nan 8.280 nan 0.000 0.497 321 V N 0.382 120.270 119.914 -0.043 0.000 2.548 321 V HA -0.136 3.985 4.120 0.003 0.000 0.249 321 V C 2.589 178.720 176.094 0.062 0.000 1.055 321 V CA 1.324 63.668 62.300 0.073 0.000 1.065 321 V CB -0.846 31.060 31.823 0.138 0.000 0.681 321 V HN 0.659 nan 8.190 nan 0.000 0.462 322 A N -0.942 121.886 122.820 0.013 0.000 2.014 322 A HA -0.187 4.134 4.320 0.003 0.000 0.218 322 A C 1.950 179.765 177.584 0.385 0.000 1.163 322 A CA 1.412 53.549 52.037 0.166 0.000 0.652 322 A CB -0.778 18.280 19.000 0.097 0.000 0.808 322 A HN 0.718 nan 8.150 nan 0.000 0.449 323 H N -1.180 117.981 119.070 0.153 0.000 2.495 323 H HA 0.062 4.620 4.556 0.003 0.000 0.287 323 H C 1.185 176.457 175.328 -0.092 0.000 1.033 323 H CA 0.365 56.409 56.048 -0.006 0.000 1.307 323 H CB 0.289 29.908 29.762 -0.239 0.000 1.401 323 H HN 0.199 nan 8.280 nan 0.000 0.555 324 R N 1.181 121.746 120.500 0.107 0.000 2.388 324 R HA 0.035 4.376 4.340 0.003 0.000 0.247 324 R C -0.341 176.066 176.300 0.179 0.000 0.931 324 R CA -0.029 56.124 56.100 0.089 0.000 1.082 324 R CB -0.252 30.061 30.300 0.023 0.000 1.135 324 R HN 0.250 nan 8.270 nan 0.000 0.525 325 D N 2.422 122.990 120.400 0.281 0.000 2.339 325 D HA 0.058 4.700 4.640 0.003 0.000 0.256 325 D C -1.378 175.045 176.300 0.204 0.000 1.214 325 D CA -2.136 52.005 54.000 0.235 0.000 0.877 325 D CB 1.516 42.472 40.800 0.260 0.000 1.111 325 D HN -0.014 nan 8.370 nan 0.000 0.478 326 P HA -0.017 nan 4.420 nan 0.000 0.233 326 P C 0.956 178.282 177.300 0.043 0.000 1.167 326 P CA 0.372 63.531 63.100 0.098 0.000 0.770 326 P CB 0.411 32.160 31.700 0.081 0.000 0.837 327 R N -0.485 120.035 120.500 0.033 0.000 2.189 327 R HA 0.001 4.342 4.340 0.003 0.000 0.223 327 R C 1.827 178.073 176.300 -0.091 0.000 1.092 327 R CA 0.924 57.020 56.100 -0.006 0.000 0.989 327 R CB -0.339 29.976 30.300 0.024 0.000 0.876 327 R HN 0.146 nan 8.270 nan 0.000 0.457 328 V N -1.101 118.701 119.914 -0.187 0.000 3.219 328 V HA 0.156 4.278 4.120 0.003 0.000 0.240 328 V C -0.165 175.561 176.094 -0.614 0.000 1.222 328 V CA 0.434 62.431 62.300 -0.505 0.000 1.181 328 V CB 0.298 31.587 31.823 -0.890 0.000 0.941 328 V HN -0.040 nan 8.190 nan 0.000 0.471 329 F N 0.925 120.805 119.950 -0.116 0.000 2.436 329 F HA 0.760 5.289 4.527 0.003 0.000 0.340 329 F C 0.559 176.328 175.800 -0.052 0.000 1.113 329 F CA -1.118 56.824 58.000 -0.097 0.000 1.022 329 F CB 0.987 39.934 39.000 -0.088 0.000 1.128 329 F HN -0.001 nan 8.300 nan 0.000 0.466 330 A N 1.927 124.826 122.820 0.131 0.000 2.440 330 A HA 0.293 4.614 4.320 0.003 0.000 0.251 330 A C 0.331 177.957 177.584 0.069 0.000 1.089 330 A CA -0.324 51.753 52.037 0.068 0.000 0.779 330 A CB -0.209 18.810 19.000 0.031 0.000 1.022 330 A HN 0.873 nan 8.150 nan 0.000 0.492 331 D N 1.011 121.444 120.400 0.054 0.000 2.886 331 D HA -0.191 4.450 4.640 0.003 0.000 0.221 331 D C 1.196 177.537 176.300 0.068 0.000 1.227 331 D CA 1.086 55.116 54.000 0.050 0.000 0.746 331 D CB -0.865 39.950 40.800 0.025 0.000 0.935 331 D HN 0.821 nan 8.370 nan 0.000 0.399 332 A N 1.784 124.662 122.820 0.098 0.000 1.972 332 A HA -0.190 4.132 4.320 0.003 0.000 0.219 332 A C 1.784 179.443 177.584 0.125 0.000 1.169 332 A CA 1.585 53.692 52.037 0.116 0.000 0.635 332 A CB 0.098 19.187 19.000 0.148 0.000 0.810 332 A HN 0.448 nan 8.150 nan 0.000 0.446 333 D N -1.167 119.323 120.400 0.150 0.000 2.349 333 D HA 0.189 4.830 4.640 0.003 0.000 0.214 333 D C 0.941 177.450 176.300 0.348 0.000 1.063 333 D CA 0.568 54.710 54.000 0.238 0.000 0.847 333 D CB -0.007 40.897 40.800 0.173 0.000 0.933 333 D HN 0.468 nan 8.370 nan 0.000 0.513 334 R N 0.930 121.541 120.500 0.185 0.000 2.312 334 R HA 0.321 4.663 4.340 0.003 0.000 0.311 334 R C -0.668 175.552 176.300 -0.132 0.000 1.004 334 R CA -0.653 55.486 56.100 0.065 0.000 0.902 334 R CB -0.507 29.799 30.300 0.009 0.000 1.073 334 R HN 0.048 nan 8.270 nan 0.000 0.457 335 F N 2.522 122.066 119.950 -0.678 0.000 2.466 335 F HA 0.369 4.898 4.527 0.003 0.000 0.363 335 F C -0.219 175.162 175.800 -0.698 0.000 1.109 335 F CA 0.045 57.396 58.000 -1.082 0.000 1.161 335 F CB 0.815 38.621 39.000 -1.990 0.000 1.117 335 F HN 0.711 nan 8.300 nan 0.000 0.539 336 D N 5.892 125.790 120.400 -0.837 0.000 2.736 336 D HA 0.192 4.833 4.640 0.003 0.000 0.243 336 D C 0.680 176.655 176.300 -0.543 0.000 1.304 336 D CA -0.497 53.173 54.000 -0.550 0.000 0.934 336 D CB 0.897 41.531 40.800 -0.277 0.000 1.382 336 D HN 0.489 nan 8.370 nan 0.000 0.571 337 I N 0.810 121.110 120.570 -0.449 0.000 2.928 337 I HA 0.050 4.222 4.170 0.003 0.000 0.266 337 I C 1.561 177.590 176.117 -0.147 0.000 1.234 337 I CA 0.826 61.955 61.300 -0.284 0.000 1.483 337 I CB -0.277 37.664 38.000 -0.099 0.000 1.097 337 I HN 0.352 nan 8.210 nan 0.000 0.455 338 T N -0.903 113.578 114.554 -0.121 0.000 3.054 338 T HA 0.206 4.557 4.350 0.003 0.000 0.259 338 T C 0.872 175.533 174.700 -0.065 0.000 1.092 338 T CA -0.041 62.017 62.100 -0.070 0.000 1.121 338 T CB -0.756 68.083 68.868 -0.048 0.000 0.912 338 T HN 0.120 nan 8.240 nan 0.000 0.489 339 V N 3.125 122.988 119.914 -0.084 0.000 2.529 339 V HA 0.162 4.283 4.120 0.003 0.000 0.292 339 V C 0.513 176.581 176.094 -0.043 0.000 1.028 339 V CA -0.472 61.793 62.300 -0.058 0.000 1.074 339 V CB 0.327 32.114 31.823 -0.061 0.000 0.958 339 V HN 0.338 nan 8.190 nan 0.000 0.481 340 K N 5.844 126.229 120.400 -0.025 0.000 2.349 340 K HA 0.267 4.589 4.320 0.003 0.000 0.289 340 K C 0.097 176.696 176.600 -0.002 0.000 1.064 340 K CA -0.140 56.139 56.287 -0.013 0.000 0.947 340 K CB 0.440 32.933 32.500 -0.012 0.000 1.007 340 K HN 0.489 nan 8.250 nan 0.000 0.478 341 R N 2.658 123.166 120.500 0.014 0.000 2.349 341 R HA 0.136 4.478 4.340 0.003 0.000 0.299 341 R C 0.946 177.251 176.300 0.009 0.000 1.027 341 R CA -0.299 55.827 56.100 0.043 0.000 0.958 341 R CB 0.784 31.154 30.300 0.118 0.000 1.047 341 R HN 0.615 nan 8.270 nan 0.000 0.468 342 E N 0.959 121.135 120.200 -0.040 0.000 2.122 342 E HA 0.046 4.398 4.350 0.003 0.000 0.190 342 E C 0.078 176.639 176.600 -0.064 0.000 0.977 342 E CA 0.715 57.079 56.400 -0.060 0.000 0.820 342 E CB 0.382 30.026 29.700 -0.093 0.000 0.770 342 E HN 0.614 nan 8.360 nan 0.000 0.462 343 A N 1.934 124.674 122.820 -0.133 0.000 2.340 343 A HA 0.487 4.808 4.320 0.003 0.000 0.331 343 A C -2.417 175.225 177.584 0.096 0.000 1.140 343 A CA -1.534 50.445 52.037 -0.096 0.000 0.801 343 A CB 0.615 19.355 19.000 -0.432 0.000 1.234 343 A HN -0.097 nan 8.150 nan 0.000 0.469 344 P HA 0.281 nan 4.420 nan 0.000 0.277 344 P C 0.167 177.711 177.300 0.406 0.000 1.271 344 P CA -0.221 63.042 63.100 0.273 0.000 0.795 344 P CB 0.800 32.651 31.700 0.252 0.000 1.101 345 S N -0.272 115.575 115.700 0.246 0.000 2.593 345 S HA 0.239 4.710 4.470 0.003 0.000 0.269 345 S C 0.799 175.625 174.600 0.377 0.000 1.334 345 S CA -0.561 57.717 58.200 0.130 0.000 1.015 345 S CB -0.531 62.536 63.200 -0.221 0.000 0.912 345 S HN 0.418 nan 8.310 nan 0.000 0.541 346 I N -0.633 120.284 120.570 0.578 0.000 3.266 346 I HA 0.540 4.711 4.170 0.003 0.000 0.346 346 I C 1.070 177.291 176.117 0.175 0.000 1.458 346 I CA -0.827 60.688 61.300 0.357 0.000 0.997 346 I CB -0.008 38.102 38.000 0.183 0.000 1.733 346 I HN 0.631 nan 8.210 nan 0.000 0.507 347 A N 0.724 123.545 122.820 0.001 0.000 2.209 347 A HA 0.184 4.505 4.320 0.003 0.000 0.212 347 A C 1.259 178.504 177.584 -0.566 0.000 1.158 347 A CA 0.989 52.827 52.037 -0.333 0.000 0.742 347 A CB -0.594 18.081 19.000 -0.542 0.000 0.790 347 A HN 0.598 nan 8.150 nan 0.000 0.472 348 F N -1.049 118.879 119.950 -0.037 0.000 2.661 348 F HA 0.439 4.967 4.527 0.002 0.000 0.306 348 F C 1.606 177.216 175.800 -0.317 0.000 1.094 348 F CA 0.105 57.943 58.000 -0.269 0.000 1.254 348 F CB -0.129 38.572 39.000 -0.497 0.000 1.040 348 F HN 0.378 nan 8.300 nan 0.000 0.562 349 G N 0.592 109.414 108.800 0.037 0.000 2.525 349 G HA2 0.196 4.157 3.960 0.003 0.000 0.248 349 G HA3 0.196 4.157 3.960 0.003 0.000 0.248 349 G C 0.080 175.176 174.900 0.327 0.000 1.238 349 G CA -0.360 44.794 45.100 0.090 0.000 0.926 349 G HN 0.973 nan 8.290 nan 0.000 0.574 350 G N -2.737 106.266 108.800 0.339 0.000 2.506 350 G HA2 0.801 4.763 3.960 0.003 0.000 0.292 350 G HA3 0.801 4.763 3.960 0.003 0.000 0.292 350 G C 0.770 175.820 174.900 0.250 0.000 1.425 350 G CA 1.297 46.626 45.100 0.382 0.000 0.788 350 G HN 2.937 nan 8.290 nan 0.000 0.490 351 G N -0.190 108.698 108.800 0.147 0.000 2.693 351 G HA2 0.037 3.998 3.960 0.003 0.000 0.226 351 G HA3 0.037 3.998 3.960 0.003 0.000 0.226 351 G C -0.851 174.125 174.900 0.126 0.000 1.354 351 G CA 0.448 45.608 45.100 0.100 0.000 0.873 351 G HN 0.983 nan 8.290 nan 0.000 0.562 352 P HA -0.070 nan 4.420 nan 0.000 0.222 352 P C 1.037 178.396 177.300 0.097 0.000 1.147 352 P CA 1.689 64.832 63.100 0.071 0.000 0.790 352 P CB -0.140 31.566 31.700 0.010 0.000 0.780 353 H N -1.934 117.187 119.070 0.084 0.000 2.548 353 H HA 0.101 4.659 4.556 0.003 0.000 0.265 353 H C 0.588 175.967 175.328 0.085 0.000 0.969 353 H CA -0.448 55.629 56.048 0.048 0.000 1.155 353 H CB -0.478 29.222 29.762 -0.104 0.000 1.394 353 H HN 0.135 nan 8.280 nan 0.000 0.570 354 F N 2.087 122.088 119.950 0.084 0.000 2.568 354 F HA -0.170 4.359 4.527 0.003 0.000 0.394 354 F C 0.933 176.745 175.800 0.021 0.000 1.032 354 F CA -0.186 57.847 58.000 0.056 0.000 1.242 354 F CB 0.314 39.336 39.000 0.037 0.000 0.966 354 F HN 0.115 nan 8.300 nan 0.000 0.560 355 C N 8.973 127.914 119.300 -0.598 0.000 2.298 355 C HA -0.104 4.358 4.460 0.003 0.000 0.395 355 C C 1.946 176.739 174.990 -0.328 0.000 1.526 355 C CA -0.155 58.610 59.018 -0.422 0.000 1.458 355 C CB -1.663 25.853 27.740 -0.372 0.000 2.506 355 C HN 1.024 nan 8.230 nan 0.000 0.604 356 L N 4.973 126.023 121.223 -0.288 0.000 2.083 356 L HA 0.035 4.377 4.340 0.003 0.000 0.209 356 L C 2.179 178.735 176.870 -0.524 0.000 1.083 356 L CA 1.922 56.525 54.840 -0.396 0.000 0.752 356 L CB -0.367 41.340 42.059 -0.586 0.000 0.899 356 L HN 0.983 nan 8.230 nan 0.000 0.433 357 G N -2.132 106.391 108.800 -0.461 0.000 3.518 357 G HA2 0.043 4.005 3.960 0.003 0.000 0.273 357 G HA3 0.043 4.005 3.960 0.003 0.000 0.273 357 G C 1.051 175.867 174.900 -0.141 0.000 1.199 357 G CA 0.110 45.088 45.100 -0.204 0.000 0.899 357 G HN 0.171 nan 8.290 nan 0.000 0.533 358 T N 1.507 115.877 114.554 -0.308 0.000 2.622 358 T HA -0.176 4.176 4.350 0.003 0.000 0.266 358 T C 2.851 177.316 174.700 -0.392 0.000 1.047 358 T CA 1.811 63.508 62.100 -0.670 0.000 1.159 358 T CB -0.220 68.242 68.868 -0.677 0.000 0.863 358 T HN 0.396 nan 8.240 nan 0.000 0.422 359 A N 0.984 123.721 122.820 -0.137 0.000 1.940 359 A HA -0.053 4.269 4.320 0.003 0.000 0.219 359 A C 2.261 179.854 177.584 0.015 0.000 1.176 359 A CA 1.490 53.505 52.037 -0.037 0.000 0.631 359 A CB -0.805 18.207 19.000 0.020 0.000 0.814 359 A HN 0.409 nan 8.150 nan 0.000 0.446 360 L N -0.364 120.903 121.223 0.074 0.000 2.027 360 L HA 0.006 4.348 4.340 0.003 0.000 0.206 360 L C 2.692 179.630 176.870 0.113 0.000 1.074 360 L CA 2.195 57.107 54.840 0.121 0.000 0.745 360 L CB -0.926 41.269 42.059 0.228 0.000 0.898 360 L HN 0.331 nan 8.230 nan 0.000 0.433 361 A N -0.394 122.487 122.820 0.101 0.000 1.883 361 A HA -0.259 4.063 4.320 0.003 0.000 0.217 361 A C 2.473 180.160 177.584 0.171 0.000 1.186 361 A CA 1.998 54.130 52.037 0.158 0.000 0.624 361 A CB -0.634 18.504 19.000 0.229 0.000 0.822 361 A HN 0.494 nan 8.150 nan 0.000 0.444 362 R N -1.352 119.216 120.500 0.113 0.000 2.120 362 R HA -0.105 4.237 4.340 0.003 0.000 0.234 362 R C 2.081 178.452 176.300 0.118 0.000 1.123 362 R CA 1.375 57.557 56.100 0.136 0.000 0.975 362 R CB -0.407 29.938 30.300 0.076 0.000 0.866 362 R HN 0.520 nan 8.270 nan 0.000 0.446 363 L N 1.269 122.548 121.223 0.094 0.000 2.056 363 L HA -0.122 4.219 4.340 0.003 0.000 0.207 363 L C 1.682 178.616 176.870 0.107 0.000 1.078 363 L CA 1.812 56.705 54.840 0.088 0.000 0.749 363 L CB -0.227 41.876 42.059 0.073 0.000 0.901 363 L HN 0.106 nan 8.230 nan 0.000 0.433 364 E N -0.516 119.761 120.200 0.129 0.000 2.077 364 E HA -0.219 4.132 4.350 0.003 0.000 0.193 364 E C 2.238 178.951 176.600 0.187 0.000 0.989 364 E CA 1.611 58.099 56.400 0.146 0.000 0.800 364 E CB -0.259 29.532 29.700 0.153 0.000 0.746 364 E HN 0.504 nan 8.360 nan 0.000 0.452 365 L N 0.556 121.899 121.223 0.200 0.000 2.027 365 L HA -0.164 4.177 4.340 0.003 0.000 0.206 365 L C 2.637 179.619 176.870 0.186 0.000 1.074 365 L CA 1.279 56.255 54.840 0.227 0.000 0.745 365 L CB -0.653 41.548 42.059 0.237 0.000 0.898 365 L HN 0.145 nan 8.230 nan 0.000 0.433 366 T N -0.922 113.719 114.554 0.144 0.000 2.674 366 T HA -0.169 4.183 4.350 0.003 0.000 0.265 366 T C 1.809 176.553 174.700 0.073 0.000 1.039 366 T CA 1.229 63.388 62.100 0.098 0.000 1.150 366 T CB -0.173 68.742 68.868 0.078 0.000 0.864 366 T HN 0.270 nan 8.240 nan 0.000 0.427 367 E N 1.161 121.411 120.200 0.084 0.000 2.085 367 E HA -0.087 4.264 4.350 0.003 0.000 0.194 367 E C 2.553 179.213 176.600 0.100 0.000 0.994 367 E CA 1.204 57.645 56.400 0.069 0.000 0.801 367 E CB -0.477 29.262 29.700 0.065 0.000 0.743 367 E HN 0.515 nan 8.360 nan 0.000 0.453 368 A N 0.954 123.884 122.820 0.183 0.000 1.858 368 A HA -0.132 4.190 4.320 0.003 0.000 0.216 368 A C 2.638 180.282 177.584 0.099 0.000 1.190 368 A CA 1.533 53.739 52.037 0.280 0.000 0.617 368 A CB -0.750 18.542 19.000 0.487 0.000 0.827 368 A HN 0.135 nan 8.150 nan 0.000 0.443 369 V N -0.070 119.883 119.914 0.065 0.000 2.343 369 V HA -0.229 3.892 4.120 0.003 0.000 0.247 369 V C 3.068 179.010 176.094 -0.254 0.000 1.051 369 V CA 1.885 64.132 62.300 -0.089 0.000 1.036 369 V CB -1.259 30.560 31.823 -0.006 0.000 0.654 369 V HN 0.627 nan 8.190 nan 0.000 0.451 370 A N 0.072 122.804 122.820 -0.146 0.000 1.883 370 A HA -0.185 4.137 4.320 0.003 0.000 0.217 370 A C 2.395 179.863 177.584 -0.193 0.000 1.186 370 A CA 2.458 54.393 52.037 -0.171 0.000 0.624 370 A CB -0.835 18.113 19.000 -0.087 0.000 0.822 370 A HN 0.583 nan 8.150 nan 0.000 0.444 371 A N -0.729 122.018 122.820 -0.121 0.000 1.930 371 A HA 0.129 4.450 4.320 0.003 0.000 0.215 371 A C 2.163 179.655 177.584 -0.153 0.000 1.176 371 A CA 1.218 53.194 52.037 -0.102 0.000 0.632 371 A CB -0.516 18.470 19.000 -0.024 0.000 0.819 371 A HN 0.449 nan 8.150 nan 0.000 0.445 372 L N -0.715 120.397 121.223 -0.185 0.000 2.046 372 L HA -0.184 4.157 4.340 0.003 0.000 0.208 372 L C 3.038 179.750 176.870 -0.263 0.000 1.077 372 L CA 1.140 55.863 54.840 -0.194 0.000 0.747 372 L CB -0.460 41.562 42.059 -0.063 0.000 0.896 372 L HN 0.436 nan 8.230 nan 0.000 0.432 373 A N -0.760 121.624 122.820 -0.727 0.000 1.968 373 A HA -0.131 4.191 4.320 0.003 0.000 0.217 373 A C 2.337 179.630 177.584 -0.484 0.000 1.169 373 A CA 1.895 53.261 52.037 -1.117 0.000 0.638 373 A CB -0.686 17.418 19.000 -1.492 0.000 0.812 373 A HN 0.354 nan 8.150 nan 0.000 0.446 374 T N -0.190 114.171 114.554 -0.322 0.000 2.737 374 T HA -0.102 4.249 4.350 0.003 0.000 0.265 374 T C 2.027 176.661 174.700 -0.110 0.000 1.038 374 T CA 1.629 63.619 62.100 -0.183 0.000 1.144 374 T CB -0.161 68.621 68.868 -0.143 0.000 0.866 374 T HN 0.525 nan 8.240 nan 0.000 0.434 375 R N -0.275 120.163 120.500 -0.103 0.000 2.189 375 R HA 0.330 4.671 4.340 0.003 0.000 0.203 375 R C 0.288 176.568 176.300 -0.034 0.000 1.012 375 R CA 0.352 56.413 56.100 -0.065 0.000 1.015 375 R CB 0.140 30.395 30.300 -0.075 0.000 0.938 375 R HN 0.292 nan 8.270 nan 0.000 0.472 376 L N 0.383 121.601 121.223 -0.008 0.000 2.323 376 L HA 0.329 4.671 4.340 0.003 0.000 0.265 376 L C -0.346 176.698 176.870 0.290 0.000 1.012 376 L CA -1.174 53.694 54.840 0.048 0.000 0.820 376 L CB 1.721 43.629 42.059 -0.251 0.000 1.334 376 L HN -0.096 nan 8.230 nan 0.000 0.427 377 D N 0.930 121.478 120.400 0.247 0.000 2.360 377 D HA 0.198 4.839 4.640 0.003 0.000 0.242 377 D C -2.324 174.047 176.300 0.118 0.000 1.184 377 D CA -0.985 53.157 54.000 0.237 0.000 0.930 377 D CB 0.570 41.447 40.800 0.128 0.000 1.161 377 D HN 0.164 nan 8.370 nan 0.000 0.447 378 P HA 0.075 nan 4.420 nan 0.000 0.266 378 P C -2.378 174.542 177.300 -0.634 0.000 1.195 378 P CA -0.658 61.938 63.100 -0.841 0.000 0.768 378 P CB -0.195 31.289 31.700 -0.360 0.000 0.838 379 P HA 0.079 nan 4.420 nan 0.000 0.271 379 P C -0.827 176.133 177.300 -0.567 0.000 1.216 379 P CA 0.275 62.865 63.100 -0.849 0.000 0.776 379 P CB 0.725 31.872 31.700 -0.921 0.000 0.881 380 Q N 1.959 121.453 119.800 -0.511 0.000 2.321 380 Q HA 0.417 4.759 4.340 0.003 0.000 0.270 380 Q C -0.248 175.555 176.000 -0.329 0.000 1.032 380 Q CA -1.032 54.563 55.803 -0.346 0.000 0.784 380 Q CB 1.832 30.419 28.738 -0.251 0.000 1.264 380 Q HN 0.377 nan 8.270 nan 0.000 0.448 381 I N 1.843 122.262 120.570 -0.252 0.000 2.668 381 I HA -0.022 4.150 4.170 0.003 0.000 0.285 381 I C 0.845 176.869 176.117 -0.155 0.000 1.168 381 I CA 0.698 61.885 61.300 -0.188 0.000 1.424 381 I CB 0.490 38.429 38.000 -0.102 0.000 1.377 381 I HN 0.821 nan 8.210 nan 0.000 0.560 382 A N 4.856 127.583 122.820 -0.155 0.000 2.431 382 A HA 0.640 4.962 4.320 0.003 0.000 0.239 382 A C 0.832 178.371 177.584 -0.074 0.000 1.230 382 A CA 0.500 52.465 52.037 -0.119 0.000 0.928 382 A CB 0.322 19.234 19.000 -0.146 0.000 1.006 382 A HN 0.870 nan 8.150 nan 0.000 0.520 383 G N -0.933 107.830 108.800 -0.062 0.000 2.490 383 G HA2 0.400 4.362 3.960 0.003 0.000 0.308 383 G HA3 0.400 4.362 3.960 0.003 0.000 0.308 383 G C -1.418 173.472 174.900 -0.015 0.000 1.286 383 G CA -0.483 44.599 45.100 -0.031 0.000 0.825 383 G HN 0.117 nan 8.290 nan 0.000 0.479 384 E N 0.098 120.298 120.200 -0.000 0.000 2.299 384 E HA 0.270 4.622 4.350 0.003 0.000 0.272 384 E C -0.109 176.479 176.600 -0.020 0.000 1.043 384 E CA -0.252 56.160 56.400 0.021 0.000 0.895 384 E CB 0.290 30.012 29.700 0.036 0.000 1.011 384 E HN 0.272 nan 8.360 nan 0.000 0.432 385 I N 4.097 124.648 120.570 -0.031 0.000 2.416 385 I HA 0.052 4.224 4.170 0.003 0.000 0.288 385 I C 0.312 176.276 176.117 -0.255 0.000 1.051 385 I CA -0.125 61.033 61.300 -0.237 0.000 1.375 385 I CB 1.267 39.009 38.000 -0.430 0.000 1.407 385 I HN 0.382 nan 8.210 nan 0.000 0.516 386 T N 5.342 119.725 114.554 -0.285 0.000 2.728 386 T HA 0.263 4.614 4.350 0.003 0.000 0.296 386 T C -0.672 173.841 174.700 -0.312 0.000 0.940 386 T CA -0.301 61.696 62.100 -0.172 0.000 1.013 386 T CB 0.086 68.903 68.868 -0.084 0.000 0.912 386 T HN 0.304 nan 8.240 nan 0.000 0.484 387 W N 2.134 123.342 121.300 -0.153 0.000 2.512 387 W HA 0.519 5.179 4.660 0.000 0.000 0.335 387 W C 0.767 177.039 176.519 -0.411 0.000 1.088 387 W CA -1.204 56.005 57.345 -0.226 0.000 1.236 387 W CB 0.762 30.102 29.460 -0.201 0.000 1.307 387 W HN 0.369 nan 8.180 nan 0.000 0.567 388 R N 1.504 122.012 120.500 0.012 0.000 2.340 388 R HA 0.136 4.478 4.340 0.003 0.000 0.300 388 R C 0.146 176.396 176.300 -0.084 0.000 1.069 388 R CA -0.031 56.030 56.100 -0.066 0.000 0.984 388 R CB 0.355 30.652 30.300 -0.005 0.000 1.003 388 R HN 0.728 nan 8.270 nan 0.000 0.459 389 H N 0.810 119.953 119.070 0.121 0.000 2.622 389 H HA 0.120 4.676 4.556 0.001 0.000 0.269 389 H C -0.275 175.100 175.328 0.077 0.000 0.977 389 H CA -0.277 55.827 56.048 0.093 0.000 1.179 389 H CB 0.665 30.471 29.762 0.072 0.000 1.458 389 H HN 0.530 nan 8.280 nan 0.000 0.531 390 E N 0.727 121.022 120.200 0.160 0.000 2.371 390 E HA 0.194 4.546 4.350 0.003 0.000 0.257 390 E C -0.568 176.110 176.600 0.131 0.000 1.134 390 E CA -0.556 55.919 56.400 0.123 0.000 0.919 390 E CB 0.780 30.536 29.700 0.093 0.000 1.025 390 E HN 0.073 nan 8.360 nan 0.000 0.438 391 L N 1.444 122.746 121.223 0.131 0.000 2.461 391 L HA 0.315 4.657 4.340 0.003 0.000 0.272 391 L C 1.300 178.253 176.870 0.139 0.000 1.197 391 L CA 1.710 56.651 54.840 0.167 0.000 0.836 391 L CB 0.112 42.271 42.059 0.166 0.000 1.105 391 L HN 0.759 nan 8.230 nan 0.000 0.477 392 G N 1.533 110.413 108.800 0.133 0.000 2.936 392 G HA2 -0.204 3.758 3.960 0.003 0.000 0.237 392 G HA3 -0.204 3.758 3.960 0.003 0.000 0.237 392 G C -0.434 174.483 174.900 0.029 0.000 1.403 392 G CA -0.421 44.730 45.100 0.085 0.000 1.011 392 G HN 0.529 nan 8.290 nan 0.000 0.568 393 V N 2.458 122.364 119.914 -0.014 0.000 2.529 393 V HA 0.500 4.622 4.120 0.003 0.000 0.292 393 V C 1.060 177.077 176.094 -0.129 0.000 1.028 393 V CA 0.748 62.985 62.300 -0.106 0.000 1.074 393 V CB 0.509 32.208 31.823 -0.207 0.000 0.958 393 V HN 1.764 nan 8.190 nan 0.000 0.481 394 A N 3.943 126.720 122.820 -0.072 0.000 2.354 394 A HA 1.043 5.364 4.320 0.003 0.000 0.321 394 A C 0.256 177.894 177.584 0.090 0.000 1.125 394 A CA 0.044 52.096 52.037 0.026 0.000 0.799 394 A CB 1.823 20.885 19.000 0.103 0.000 1.293 394 A HN 1.814 nan 8.150 nan 0.000 0.452 395 G N -0.243 108.711 108.800 0.256 0.000 2.361 395 G HA2 0.356 4.318 3.960 0.003 0.000 0.331 395 G HA3 0.356 4.318 3.960 0.003 0.000 0.331 395 G C -3.616 171.418 174.900 0.223 0.000 1.324 395 G CA -0.789 44.513 45.100 0.336 0.000 0.984 395 G HN 0.603 nan 8.290 nan 0.000 0.586 396 P HA 0.290 nan 4.420 nan 0.000 0.271 396 P C -0.100 177.097 177.300 -0.172 0.000 1.226 396 P CA -0.063 62.774 63.100 -0.438 0.000 0.765 396 P CB 0.855 32.204 31.700 -0.585 0.000 0.835 397 D N 1.848 122.172 120.400 -0.127 0.000 2.213 397 D HA 0.077 4.718 4.640 0.003 0.000 0.205 397 D C 0.566 176.794 176.300 -0.119 0.000 0.961 397 D CA 1.059 55.009 54.000 -0.083 0.000 0.853 397 D CB 0.242 41.043 40.800 0.001 0.000 0.967 397 D HN 0.364 nan 8.370 nan 0.000 0.496 398 A N 0.320 123.051 122.820 -0.148 0.000 2.427 398 A HA 0.583 4.905 4.320 0.003 0.000 0.298 398 A C -1.630 175.858 177.584 -0.161 0.000 1.036 398 A CA -0.543 51.429 52.037 -0.107 0.000 0.701 398 A CB 1.390 20.347 19.000 -0.071 0.000 1.250 398 A HN 0.056 nan 8.150 nan 0.000 0.412 399 L N 4.065 125.233 121.223 -0.092 0.000 2.454 399 L HA 0.521 4.862 4.340 0.003 0.000 0.258 399 L C -2.771 174.041 176.870 -0.096 0.000 1.025 399 L CA -1.689 53.076 54.840 -0.125 0.000 0.901 399 L CB 1.686 43.683 42.059 -0.103 0.000 1.210 399 L HN 0.322 nan 8.230 nan 0.000 0.457 400 P HA 0.347 nan 4.420 nan 0.000 0.270 400 P C -1.270 175.897 177.300 -0.222 0.000 1.242 400 P CA -0.016 63.007 63.100 -0.128 0.000 0.768 400 P CB 0.697 32.349 31.700 -0.080 0.000 0.820 401 L N 1.831 122.828 121.223 -0.377 0.000 2.491 401 L HA 0.848 5.189 4.340 0.003 0.000 0.254 401 L C -0.680 175.801 176.870 -0.647 0.000 1.048 401 L CA -1.206 53.332 54.840 -0.504 0.000 0.855 401 L CB 1.893 43.590 42.059 -0.602 0.000 1.466 401 L HN 0.292 nan 8.230 nan 0.000 0.409 402 R N -0.448 119.709 120.500 -0.572 0.000 2.795 402 R HA 0.680 5.022 4.340 0.003 0.000 0.275 402 R C -1.745 174.226 176.300 -0.548 0.000 0.981 402 R CA -0.597 55.245 56.100 -0.430 0.000 0.917 402 R CB 1.480 31.673 30.300 -0.178 0.000 1.202 402 R HN 0.504 nan 8.270 nan 0.000 0.469 403 F N 2.014 121.924 119.950 -0.067 0.000 2.425 403 F HA 0.390 4.919 4.527 0.003 0.000 0.354 403 F C 1.223 176.993 175.800 -0.050 0.000 1.162 403 F CA 0.671 58.621 58.000 -0.083 0.000 1.250 403 F CB 0.891 39.901 39.000 0.015 0.000 1.579 403 F HN 1.049 nan 8.300 nan 0.000 0.589 404 G N 0.000 108.801 108.800 0.001 0.000 5.446 404 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 404 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 404 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 404 G HN 0.000 nan 8.290 nan 0.000 0.925