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 3kvv_1_E DATA FIRST_RESID 3 DATA SEQUENCE KSDVFHLGLT KNDLQGATLA IVPGDPDRVE KIAALMDKPV KLASHREFTT DATA SEQUENCE WRAELDGKPV IVCSTGIGGP STSIAVEELA QLGIRTFLRI GTTGAIQPHI DATA SEQUENCE NVGDVLVTTA SVRLDGASLH FAPLEFPAVA DFECTTALVE AAKSIGATTH DATA SEQUENCE VGVTASSDTF YPGQERYDTY SGRVVRHFKG SMEEWQAMGV MNYEMESATL DATA SEQUENCE LTMCASQGLR AGMVAGVIVN RTQXXXXNAE TMKQTESHAV KIVVEAARRL DATA SEQUENCE L 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.588 176.600 -0.020 0.000 0.988 3 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 3 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 4 S N 0.358 116.042 115.700 -0.027 0.000 2.547 4 S HA 0.501 4.971 4.470 0.000 0.000 0.270 4 S C -0.885 173.709 174.600 -0.011 0.000 1.150 4 S CA -0.633 57.550 58.200 -0.028 0.000 0.850 4 S CB 2.053 65.213 63.200 -0.067 0.000 1.118 4 S HN 0.019 nan 8.310 nan 0.000 0.461 5 D N 0.668 121.067 120.400 -0.002 0.000 2.349 5 D HA 0.233 4.873 4.640 0.000 0.000 0.214 5 D C 0.704 177.018 176.300 0.023 0.000 1.063 5 D CA 0.633 54.640 54.000 0.011 0.000 0.847 5 D CB 0.754 41.560 40.800 0.011 0.000 0.933 5 D HN 0.650 nan 8.370 nan 0.000 0.513 6 V N -2.519 117.405 119.914 0.018 0.000 2.962 6 V HA 0.409 4.529 4.120 0.000 0.000 0.313 6 V C 0.631 176.750 176.094 0.041 0.000 1.099 6 V CA -1.024 61.302 62.300 0.045 0.000 0.971 6 V CB 1.883 33.725 31.823 0.031 0.000 1.028 6 V HN -0.155 nan 8.190 nan 0.000 0.430 7 F N 1.492 121.390 119.950 -0.086 0.000 2.259 7 F HA 0.115 4.642 4.527 0.000 0.000 0.298 7 F C 1.804 177.408 175.800 -0.328 0.000 1.088 7 F CA 2.311 60.188 58.000 -0.206 0.000 1.358 7 F CB -0.048 38.806 39.000 -0.243 0.000 1.040 7 F HN 0.847 nan 8.300 nan 0.000 0.505 8 H N -1.172 117.789 119.070 -0.181 0.000 2.460 8 H HA 0.225 4.781 4.556 0.000 0.000 0.297 8 H C 2.101 177.288 175.328 -0.235 0.000 1.023 8 H CA 1.101 56.990 56.048 -0.265 0.000 1.321 8 H CB -0.199 29.448 29.762 -0.190 0.000 1.455 8 H HN 0.122 nan 8.280 nan 0.000 0.539 9 L N -0.263 120.898 121.223 -0.102 0.000 2.291 9 L HA 0.110 4.450 4.340 0.000 0.000 0.214 9 L C 1.009 177.883 176.870 0.007 0.000 1.120 9 L CA 0.718 55.531 54.840 -0.046 0.000 0.799 9 L CB -0.340 41.678 42.059 -0.068 0.000 0.925 9 L HN 0.554 nan 8.230 nan 0.000 0.446 10 G N 1.347 110.058 108.800 -0.149 0.000 2.272 10 G HA2 -0.264 3.696 3.960 0.000 0.000 0.280 10 G HA3 -0.264 3.696 3.960 0.000 0.000 0.280 10 G C -0.287 174.616 174.900 0.005 0.000 1.067 10 G CA 0.023 45.026 45.100 -0.162 0.000 0.902 10 G HN 0.244 nan 8.290 nan 0.000 0.500 11 L N -0.055 121.163 121.223 -0.008 0.000 2.370 11 L HA 0.822 5.162 4.340 0.000 0.000 0.266 11 L C 0.700 177.570 176.870 0.001 0.000 1.002 11 L CA -0.592 54.254 54.840 0.010 0.000 0.818 11 L CB 2.477 44.548 42.059 0.020 0.000 1.325 11 L HN 0.378 nan 8.230 nan 0.000 0.418 12 T N -2.928 111.627 114.554 0.002 0.000 2.952 12 T HA 0.317 4.667 4.350 0.000 0.000 0.286 12 T C 0.664 175.365 174.700 0.002 0.000 1.024 12 T CA -0.785 61.316 62.100 0.001 0.000 1.029 12 T CB 2.126 70.993 68.868 -0.002 0.000 1.094 12 T HN 0.630 nan 8.240 nan 0.000 0.515 13 K N 0.430 120.832 120.400 0.003 0.000 2.097 13 K HA -0.144 4.176 4.320 0.000 0.000 0.206 13 K C 1.887 178.487 176.600 -0.001 0.000 1.049 13 K CA 1.375 57.664 56.287 0.003 0.000 0.933 13 K CB -0.200 32.303 32.500 0.004 0.000 0.717 13 K HN 0.515 nan 8.250 nan 0.000 0.442 14 N N 1.597 120.295 118.700 -0.002 0.000 2.149 14 N HA -0.173 4.567 4.740 0.000 0.000 0.188 14 N C 1.154 176.659 175.510 -0.008 0.000 1.019 14 N CA 1.281 54.328 53.050 -0.005 0.000 0.857 14 N CB -0.409 38.075 38.487 -0.006 0.000 0.997 14 N HN 0.269 nan 8.380 nan 0.000 0.426 15 D N 0.860 121.256 120.400 -0.008 0.000 2.158 15 D HA -0.128 4.512 4.640 0.000 0.000 0.197 15 D C 1.888 178.183 176.300 -0.009 0.000 0.995 15 D CA 0.647 54.640 54.000 -0.012 0.000 0.846 15 D CB -0.120 40.674 40.800 -0.010 0.000 0.941 15 D HN 0.312 nan 8.370 nan 0.000 0.456 16 L N -0.123 121.097 121.223 -0.005 0.000 2.395 16 L HA -0.031 4.309 4.340 0.000 0.000 0.218 16 L C 0.600 177.465 176.870 -0.007 0.000 1.130 16 L CA 0.398 55.235 54.840 -0.005 0.000 0.826 16 L CB -0.414 41.641 42.059 -0.007 0.000 0.941 16 L HN 0.080 nan 8.230 nan 0.000 0.451 17 Q N -0.061 119.735 119.800 -0.007 0.000 2.457 17 Q HA -0.276 4.064 4.340 0.000 0.000 0.283 17 Q C 1.045 177.040 176.000 -0.008 0.000 1.234 17 Q CA 0.351 56.150 55.803 -0.007 0.000 0.877 17 Q CB -1.774 26.960 28.738 -0.007 0.000 1.250 17 Q HN 0.746 nan 8.270 nan 0.000 0.481 18 G N -2.064 106.730 108.800 -0.010 0.000 2.175 18 G HA2 -0.234 3.726 3.960 0.000 0.000 0.244 18 G HA3 -0.234 3.726 3.960 0.000 0.000 0.244 18 G C 0.277 175.165 174.900 -0.019 0.000 0.982 18 G CA 0.114 45.207 45.100 -0.012 0.000 0.641 18 G HN 1.120 nan 8.290 nan 0.000 0.527 19 A N 0.289 123.096 122.820 -0.022 0.000 2.531 19 A HA 0.600 4.920 4.320 0.000 0.000 0.236 19 A C 1.478 179.030 177.584 -0.054 0.000 1.062 19 A CA 1.884 53.901 52.037 -0.034 0.000 0.760 19 A CB 0.250 19.231 19.000 -0.031 0.000 0.995 19 A HN 1.697 nan 8.150 nan 0.000 0.501 20 T N -0.039 114.472 114.554 -0.071 0.000 3.058 20 T HA 0.394 4.744 4.350 0.000 0.000 0.278 20 T C 0.070 174.673 174.700 -0.162 0.000 0.974 20 T CA 0.074 62.115 62.100 -0.098 0.000 0.893 20 T CB -0.473 68.356 68.868 -0.065 0.000 1.138 20 T HN 0.581 nan 8.240 nan 0.000 0.529 21 L N 1.584 122.715 121.223 -0.153 0.000 2.365 21 L HA 0.889 5.229 4.340 0.000 0.000 0.273 21 L C -1.426 175.328 176.870 -0.194 0.000 1.000 21 L CA -0.977 53.747 54.840 -0.193 0.000 0.819 21 L CB 1.893 43.884 42.059 -0.114 0.000 1.284 21 L HN 0.230 nan 8.230 nan 0.000 0.418 22 A N 5.490 128.149 122.820 -0.268 0.000 2.414 22 A HA 0.724 5.044 4.320 0.000 0.000 0.306 22 A C -1.159 176.396 177.584 -0.049 0.000 1.054 22 A CA -0.542 51.404 52.037 -0.151 0.000 0.724 22 A CB 1.294 20.186 19.000 -0.181 0.000 1.267 22 A HN 0.663 nan 8.150 nan 0.000 0.418 23 I N 2.414 122.991 120.570 0.012 0.000 2.321 23 I HA 0.406 4.576 4.170 0.000 0.000 0.291 23 I C -0.328 175.835 176.117 0.077 0.000 0.998 23 I CA -0.771 60.553 61.300 0.041 0.000 1.227 23 I CB 1.851 39.863 38.000 0.020 0.000 1.368 23 I HN 0.459 nan 8.210 nan 0.000 0.466 24 V N 5.620 125.595 119.914 0.102 0.000 2.289 24 V HA 0.511 4.631 4.120 0.000 0.000 0.272 24 V C -2.528 173.614 176.094 0.080 0.000 1.026 24 V CA -1.878 60.493 62.300 0.118 0.000 0.807 24 V CB 0.422 32.349 31.823 0.174 0.000 1.044 24 V HN 0.461 nan 8.190 nan 0.000 0.443 25 P HA 0.317 nan 4.420 nan 0.000 0.276 25 P C 0.935 178.257 177.300 0.037 0.000 1.261 25 P CA 0.202 63.323 63.100 0.035 0.000 0.800 25 P CB 1.894 33.602 31.700 0.014 0.000 1.066 26 G N -0.278 108.533 108.800 0.018 0.000 2.453 26 G HA2 -0.062 3.898 3.960 0.000 0.000 0.215 26 G HA3 -0.062 3.898 3.960 0.000 0.000 0.215 26 G C 0.303 175.195 174.900 -0.013 0.000 1.147 26 G CA 0.387 45.492 45.100 0.007 0.000 0.802 26 G HN 0.513 nan 8.290 nan 0.000 0.535 27 D N 0.146 120.536 120.400 -0.016 0.000 2.280 27 D HA 0.303 4.943 4.640 0.000 0.000 0.243 27 D C -1.483 174.804 176.300 -0.023 0.000 1.129 27 D CA -2.377 51.605 54.000 -0.030 0.000 0.848 27 D CB 2.141 42.921 40.800 -0.034 0.000 1.107 27 D HN -0.089 nan 8.370 nan 0.000 0.471 28 P HA -0.099 nan 4.420 nan 0.000 0.217 28 P C 0.262 177.556 177.300 -0.011 0.000 1.148 28 P CA 1.036 64.134 63.100 -0.004 0.000 0.828 28 P CB 0.329 32.020 31.700 -0.016 0.000 0.783 29 D N -1.641 118.741 120.400 -0.030 0.000 2.348 29 D HA -0.079 4.561 4.640 0.000 0.000 0.216 29 D C 1.868 178.123 176.300 -0.075 0.000 0.970 29 D CA 0.567 54.541 54.000 -0.045 0.000 0.889 29 D CB -0.391 40.385 40.800 -0.040 0.000 0.912 29 D HN 0.130 nan 8.370 nan 0.000 0.524 30 R N 0.245 120.704 120.500 -0.068 0.000 2.280 30 R HA 0.056 4.396 4.340 0.000 0.000 0.195 30 R C 1.241 177.467 176.300 -0.124 0.000 0.935 30 R CA 0.166 56.215 56.100 -0.083 0.000 1.033 30 R CB 0.258 30.528 30.300 -0.050 0.000 0.964 30 R HN 0.033 nan 8.270 nan 0.000 0.489 31 V N 1.035 120.872 119.914 -0.129 0.000 2.295 31 V HA -0.233 3.888 4.120 0.000 0.000 0.246 31 V C 2.204 178.030 176.094 -0.447 0.000 1.049 31 V CA 2.188 64.385 62.300 -0.172 0.000 1.024 31 V CB -0.399 31.397 31.823 -0.045 0.000 0.648 31 V HN 0.445 nan 8.190 nan 0.000 0.447 32 E N 0.249 120.065 120.200 -0.639 0.000 2.072 32 E HA -0.236 4.114 4.350 0.000 0.000 0.191 32 E C 2.244 178.497 176.600 -0.579 0.000 0.985 32 E CA 1.171 56.948 56.400 -1.039 0.000 0.801 32 E CB -0.034 29.155 29.700 -0.852 0.000 0.750 32 E HN 0.579 nan 8.360 nan 0.000 0.452 33 K N 0.198 120.396 120.400 -0.337 0.000 2.074 33 K HA -0.167 4.153 4.320 0.000 0.000 0.209 33 K C 2.162 178.653 176.600 -0.181 0.000 1.048 33 K CA 1.627 57.788 56.287 -0.211 0.000 0.926 33 K CB -0.153 32.264 32.500 -0.138 0.000 0.713 33 K HN 0.261 nan 8.250 nan 0.000 0.444 34 I N 0.715 121.178 120.570 -0.178 0.000 2.233 34 I HA -0.204 3.966 4.170 0.000 0.000 0.243 34 I C 2.516 178.564 176.117 -0.116 0.000 1.093 34 I CA 0.915 62.144 61.300 -0.118 0.000 1.380 34 I CB -0.366 37.586 38.000 -0.080 0.000 1.067 34 I HN 0.114 nan 8.210 nan 0.000 0.413 35 A N 0.847 123.565 122.820 -0.169 0.000 1.972 35 A HA -0.146 4.174 4.320 0.000 0.000 0.219 35 A C 2.499 180.040 177.584 -0.072 0.000 1.169 35 A CA 1.766 53.752 52.037 -0.086 0.000 0.635 35 A CB -0.752 18.221 19.000 -0.047 0.000 0.810 35 A HN 0.436 nan 8.150 nan 0.000 0.446 36 A N -0.608 122.123 122.820 -0.149 0.000 2.019 36 A HA 0.026 4.346 4.320 0.000 0.000 0.219 36 A C 1.814 179.366 177.584 -0.053 0.000 1.164 36 A CA 1.275 53.256 52.037 -0.093 0.000 0.644 36 A CB -0.358 18.564 19.000 -0.130 0.000 0.805 36 A HN 0.377 nan 8.150 nan 0.000 0.449 37 L N -1.119 120.069 121.223 -0.059 0.000 2.456 37 L HA 0.085 4.425 4.340 0.000 0.000 0.224 37 L C 1.041 177.896 176.870 -0.025 0.000 1.148 37 L CA 1.089 55.904 54.840 -0.042 0.000 0.825 37 L CB -1.314 40.717 42.059 -0.047 0.000 0.937 37 L HN 0.465 nan 8.230 nan 0.000 0.450 38 M N -1.421 118.171 119.600 -0.014 0.000 2.811 38 M HA 0.267 4.747 4.480 0.000 0.000 0.303 38 M C -0.264 176.046 176.300 0.017 0.000 1.227 38 M CA -0.868 54.433 55.300 0.002 0.000 0.874 38 M CB 1.345 33.950 32.600 0.008 0.000 1.681 38 M HN -0.182 nan 8.290 nan 0.000 0.500 39 D N 1.385 121.796 120.400 0.019 0.000 2.341 39 D HA 0.138 4.778 4.640 0.000 0.000 0.245 39 D C -0.342 175.983 176.300 0.042 0.000 1.106 39 D CA 0.167 54.182 54.000 0.025 0.000 0.905 39 D CB 0.618 41.428 40.800 0.016 0.000 1.202 39 D HN 0.451 nan 8.370 nan 0.000 0.426 40 K N -0.335 120.093 120.400 0.047 0.000 3.278 40 K HA -0.135 4.185 4.320 0.000 0.000 0.270 40 K C -2.313 174.344 176.600 0.094 0.000 0.955 40 K CA 0.061 56.382 56.287 0.057 0.000 0.723 40 K CB -1.310 31.212 32.500 0.036 0.000 1.382 40 K HN 0.392 nan 8.250 nan 0.000 0.461 41 P HA 0.137 nan 4.420 nan 0.000 0.271 41 P C -0.460 177.006 177.300 0.277 0.000 1.216 41 P CA -0.112 63.163 63.100 0.291 0.000 0.771 41 P CB 1.578 33.486 31.700 0.347 0.000 0.864 42 V N 3.199 123.210 119.914 0.162 0.000 2.777 42 V HA 0.285 4.405 4.120 0.000 0.000 0.306 42 V C -0.365 175.267 176.094 -0.768 0.000 1.112 42 V CA -1.108 61.044 62.300 -0.246 0.000 0.917 42 V CB 2.007 33.738 31.823 -0.153 0.000 1.018 42 V HN 0.530 nan 8.190 nan 0.000 0.426 43 K N 5.236 124.692 120.400 -1.573 0.000 2.416 43 K HA 0.317 4.637 4.320 0.000 0.000 0.283 43 K C 0.266 176.442 176.600 -0.707 0.000 1.037 43 K CA -0.119 55.121 56.287 -1.744 0.000 0.995 43 K CB 0.895 32.514 32.500 -1.469 0.000 0.938 43 K HN 0.805 nan 8.250 nan 0.000 0.475 44 L N 2.860 123.801 121.223 -0.469 0.000 2.286 44 L HA 0.293 4.633 4.340 0.000 0.000 0.203 44 L C 0.540 177.336 176.870 -0.123 0.000 1.068 44 L CA 0.214 54.930 54.840 -0.206 0.000 0.811 44 L CB 0.288 42.291 42.059 -0.095 0.000 0.989 44 L HN 0.776 nan 8.230 nan 0.000 0.467 45 A N -1.158 121.608 122.820 -0.090 0.000 2.586 45 A HA 0.604 4.924 4.320 0.000 0.000 0.291 45 A C -1.164 176.409 177.584 -0.018 0.000 1.062 45 A CA -0.266 51.759 52.037 -0.020 0.000 0.666 45 A CB 1.582 20.664 19.000 0.136 0.000 1.281 45 A HN -0.156 nan 8.150 nan 0.000 0.421 46 S N 0.293 115.887 115.700 -0.176 0.000 2.614 46 S HA 0.630 5.100 4.470 0.000 0.000 0.259 46 S C -1.775 172.601 174.600 -0.373 0.000 1.118 46 S CA -0.297 57.826 58.200 -0.129 0.000 1.065 46 S CB 0.087 63.243 63.200 -0.074 0.000 1.121 46 S HN 0.904 nan 8.310 nan 0.000 0.458 47 H N 2.481 121.617 119.070 0.110 0.000 2.771 47 H HA 0.693 5.249 4.556 0.000 0.000 0.361 47 H C 0.425 175.826 175.328 0.121 0.000 1.108 47 H CA -0.613 55.494 56.048 0.097 0.000 1.201 47 H CB 1.314 31.132 29.762 0.093 0.000 1.681 47 H HN 0.721 nan 8.280 nan 0.000 0.534 48 R N 0.580 121.165 120.500 0.142 0.000 3.726 48 R HA -0.225 4.115 4.340 0.000 0.000 0.510 48 R C 0.901 177.121 176.300 -0.134 0.000 0.241 48 R CA 1.671 57.777 56.100 0.011 0.000 1.592 48 R CB -0.602 29.728 30.300 0.050 0.000 0.955 48 R HN 0.901 nan 8.270 nan 0.000 0.585 49 E N 1.849 121.790 120.200 -0.431 0.000 2.494 49 E HA -0.014 4.336 4.350 0.000 0.000 0.193 49 E C -0.136 176.175 176.600 -0.481 0.000 1.074 49 E CA 0.755 56.869 56.400 -0.477 0.000 0.867 49 E CB 0.007 29.395 29.700 -0.519 0.000 0.924 49 E HN 0.332 nan 8.360 nan 0.000 0.502 50 F N 1.596 121.589 119.950 0.071 0.000 2.334 50 F HA 0.313 4.840 4.527 0.000 0.000 0.367 50 F C 0.216 176.076 175.800 0.100 0.000 1.115 50 F CA -0.706 57.346 58.000 0.088 0.000 1.116 50 F CB 1.549 40.612 39.000 0.106 0.000 1.230 50 F HN -0.322 nan 8.300 nan 0.000 0.484 51 T N 1.967 116.663 114.554 0.236 0.000 2.779 51 T HA 0.473 4.823 4.350 0.000 0.000 0.280 51 T C -0.172 174.690 174.700 0.270 0.000 0.987 51 T CA -0.584 61.649 62.100 0.221 0.000 0.966 51 T CB 1.340 70.322 68.868 0.191 0.000 0.933 51 T HN 0.411 nan 8.240 nan 0.000 0.442 52 T N 3.299 118.010 114.554 0.262 0.000 2.812 52 T HA 0.486 4.836 4.350 0.000 0.000 0.282 52 T C -1.162 173.693 174.700 0.258 0.000 0.990 52 T CA -0.629 61.618 62.100 0.246 0.000 0.960 52 T CB 0.733 69.693 68.868 0.154 0.000 0.948 52 T HN 0.452 nan 8.240 nan 0.000 0.438 53 W N 1.960 123.279 121.300 0.032 0.000 2.689 53 W HA 0.660 5.320 4.660 0.000 0.000 0.340 53 W C 0.278 176.804 176.519 0.013 0.000 1.060 53 W CA -1.083 56.273 57.345 0.018 0.000 1.218 53 W CB 1.282 30.749 29.460 0.012 0.000 1.410 53 W HN 0.415 nan 8.180 nan 0.000 0.528 54 R N 1.594 122.198 120.500 0.173 0.000 2.720 54 R HA 0.908 5.248 4.340 0.000 0.000 0.272 54 R C -0.609 175.781 176.300 0.150 0.000 0.991 54 R CA -0.299 55.871 56.100 0.116 0.000 1.010 54 R CB 1.547 31.869 30.300 0.038 0.000 1.141 54 R HN 0.664 nan 8.270 nan 0.000 0.494 55 A N 1.693 124.573 122.820 0.101 0.000 2.524 55 A HA 0.435 4.755 4.320 0.000 0.000 0.303 55 A C -1.719 175.894 177.584 0.048 0.000 1.195 55 A CA -0.675 51.417 52.037 0.091 0.000 0.651 55 A CB 1.629 20.691 19.000 0.103 0.000 1.323 55 A HN 0.701 nan 8.150 nan 0.000 0.479 56 E N -0.479 119.743 120.200 0.037 0.000 2.275 56 E HA 0.577 4.927 4.350 0.000 0.000 0.270 56 E C -2.363 174.243 176.600 0.011 0.000 0.882 56 E CA -0.575 55.837 56.400 0.019 0.000 0.758 56 E CB 1.913 31.623 29.700 0.018 0.000 1.195 56 E HN 0.500 nan 8.360 nan 0.000 0.419 57 L N 4.480 125.705 121.223 0.003 0.000 2.406 57 L HA 0.335 4.675 4.340 0.000 0.000 0.270 57 L C -1.122 175.744 176.870 -0.005 0.000 0.982 57 L CA -0.070 54.768 54.840 -0.003 0.000 0.843 57 L CB 1.394 43.449 42.059 -0.007 0.000 1.225 57 L HN 0.646 nan 8.230 nan 0.000 0.412 58 D N 4.400 124.797 120.400 -0.005 0.000 2.701 58 D HA -0.204 4.436 4.640 0.000 0.000 0.235 58 D C 1.132 177.429 176.300 -0.004 0.000 1.155 58 D CA 1.517 55.513 54.000 -0.006 0.000 0.649 58 D CB -0.975 39.820 40.800 -0.008 0.000 1.050 58 D HN 1.176 nan 8.370 nan 0.000 0.425 59 G N -1.064 107.735 108.800 -0.002 0.000 2.148 59 G HA2 -0.338 3.622 3.960 0.000 0.000 0.254 59 G HA3 -0.338 3.622 3.960 0.000 0.000 0.254 59 G C 0.152 175.050 174.900 -0.002 0.000 0.981 59 G CA 0.533 45.633 45.100 -0.001 0.000 0.670 59 G HN 0.344 nan 8.290 nan 0.000 0.528 60 K N 0.782 121.180 120.400 -0.004 0.000 2.244 60 K HA 0.521 4.841 4.320 0.000 0.000 0.260 60 K C -2.648 173.949 176.600 -0.004 0.000 0.951 60 K CA -2.219 54.065 56.287 -0.006 0.000 0.826 60 K CB 2.545 35.039 32.500 -0.011 0.000 1.108 60 K HN 0.075 nan 8.250 nan 0.000 0.433 61 P HA 0.214 nan 4.420 nan 0.000 0.276 61 P C -0.539 176.757 177.300 -0.008 0.000 1.230 61 P CA -0.381 62.718 63.100 -0.001 0.000 0.776 61 P CB 0.848 32.546 31.700 -0.004 0.000 0.888 62 V N 4.268 124.183 119.914 0.001 0.000 2.925 62 V HA 0.384 4.504 4.120 0.000 0.000 0.311 62 V C 0.039 176.141 176.094 0.015 0.000 1.104 62 V CA -0.789 61.508 62.300 -0.006 0.000 0.954 62 V CB 2.527 34.347 31.823 -0.005 0.000 1.022 62 V HN 0.392 nan 8.190 nan 0.000 0.427 63 I N 3.170 123.741 120.570 0.002 0.000 2.498 63 I HA 0.535 4.705 4.170 0.000 0.000 0.301 63 I C -0.335 175.814 176.117 0.054 0.000 0.984 63 I CA -0.543 60.779 61.300 0.036 0.000 1.204 63 I CB 1.923 39.932 38.000 0.015 0.000 1.362 63 I HN 0.257 nan 8.210 nan 0.000 0.471 64 V N 4.923 124.901 119.914 0.107 0.000 2.444 64 V HA 0.393 4.513 4.120 0.000 0.000 0.294 64 V C -0.484 175.699 176.094 0.148 0.000 1.022 64 V CA -0.496 61.866 62.300 0.105 0.000 0.850 64 V CB 2.034 33.907 31.823 0.083 0.000 0.992 64 V HN 0.903 nan 8.190 nan 0.000 0.426 65 C N 5.130 124.514 119.300 0.140 0.000 2.535 65 C HA 0.743 5.203 4.460 0.000 0.000 0.319 65 C C 0.512 175.609 174.990 0.178 0.000 1.171 65 C CA -0.372 58.752 59.018 0.177 0.000 1.394 65 C CB 1.170 29.016 27.740 0.176 0.000 1.990 65 C HN 1.035 nan 8.230 nan 0.000 0.466 66 S N 3.283 119.097 115.700 0.190 0.000 2.580 66 S HA 0.384 4.854 4.470 0.000 0.000 0.274 66 S C 0.913 175.654 174.600 0.234 0.000 1.329 66 S CA 0.402 58.694 58.200 0.154 0.000 1.036 66 S CB 1.363 64.616 63.200 0.088 0.000 0.919 66 S HN 1.074 nan 8.310 nan 0.000 0.515 67 T N -0.946 113.701 114.554 0.155 0.000 3.014 67 T HA 0.512 4.862 4.350 0.000 0.000 0.250 67 T C 1.204 175.932 174.700 0.047 0.000 1.060 67 T CA 0.328 62.546 62.100 0.197 0.000 1.040 67 T CB -0.960 67.980 68.868 0.120 0.000 0.971 67 T HN 1.969 nan 8.240 nan 0.000 0.497 68 G N 1.497 110.259 108.800 -0.064 0.000 2.828 68 G HA2 -0.122 3.838 3.960 0.000 0.000 0.463 68 G HA3 -0.122 3.838 3.960 0.000 0.000 0.463 68 G C -0.562 174.302 174.900 -0.060 0.000 1.394 68 G CA -0.518 44.504 45.100 -0.131 0.000 0.862 68 G HN 0.643 nan 8.290 nan 0.000 0.540 69 I N 2.052 122.582 120.570 -0.066 0.000 2.441 69 I HA 0.498 4.668 4.170 0.000 0.000 0.287 69 I C 1.151 177.255 176.117 -0.022 0.000 1.049 69 I CA 1.143 62.420 61.300 -0.039 0.000 1.381 69 I CB 0.546 38.516 38.000 -0.050 0.000 1.409 69 I HN 1.991 nan 8.210 nan 0.000 0.523 70 G N 3.897 112.694 108.800 -0.005 0.000 2.650 70 G HA2 -0.085 3.875 3.960 0.000 0.000 0.686 70 G HA3 -0.085 3.875 3.960 0.000 0.000 0.686 70 G C 0.558 175.462 174.900 0.006 0.000 1.205 70 G CA -0.496 44.605 45.100 0.002 0.000 0.781 70 G HN 0.945 nan 8.290 nan 0.000 0.648 71 G N 0.607 109.409 108.800 0.004 0.000 2.469 71 G HA2 -0.007 3.953 3.960 0.000 0.000 0.220 71 G HA3 -0.007 3.953 3.960 0.000 0.000 0.220 71 G C 0.090 174.996 174.900 0.011 0.000 1.136 71 G CA 2.239 47.340 45.100 0.003 0.000 0.759 71 G HN 0.685 nan 8.290 nan 0.000 0.562 72 P HA -0.044 nan 4.420 nan 0.000 0.216 72 P C 2.409 179.739 177.300 0.050 0.000 1.153 72 P CA 2.052 65.158 63.100 0.010 0.000 0.844 72 P CB -0.123 31.576 31.700 -0.002 0.000 0.787 73 S N -1.774 113.967 115.700 0.067 0.000 2.387 73 S HA -0.113 4.357 4.470 0.000 0.000 0.226 73 S C 1.930 176.670 174.600 0.234 0.000 1.026 73 S CA 1.678 59.982 58.200 0.174 0.000 0.972 73 S CB -1.994 61.238 63.200 0.053 0.000 0.814 73 S HN 0.071 nan 8.310 nan 0.000 0.477 74 T N 3.195 117.817 114.554 0.114 0.000 2.684 74 T HA -0.148 4.202 4.350 0.000 0.000 0.267 74 T C 2.356 177.057 174.700 0.002 0.000 1.036 74 T CA 2.014 64.154 62.100 0.066 0.000 1.148 74 T CB -0.806 68.064 68.868 0.002 0.000 0.863 74 T HN 0.792 nan 8.240 nan 0.000 0.436 75 S N 1.335 117.038 115.700 0.004 0.000 2.382 75 S HA -0.052 4.418 4.470 0.000 0.000 0.228 75 S C 2.092 176.689 174.600 -0.004 0.000 1.027 75 S CA 0.857 59.057 58.200 0.000 0.000 0.991 75 S CB -0.805 62.499 63.200 0.173 0.000 0.823 75 S HN 0.516 nan 8.310 nan 0.000 0.469 76 I N 2.247 122.804 120.570 -0.021 0.000 2.179 76 I HA -0.154 4.016 4.170 0.000 0.000 0.242 76 I C 3.133 179.122 176.117 -0.213 0.000 1.088 76 I CA 1.255 62.472 61.300 -0.138 0.000 1.357 76 I CB -0.738 37.088 38.000 -0.290 0.000 1.051 76 I HN 0.451 nan 8.210 nan 0.000 0.409 77 A N 0.361 123.048 122.820 -0.222 0.000 1.902 77 A HA -0.140 4.180 4.320 0.000 0.000 0.217 77 A C 2.421 179.965 177.584 -0.066 0.000 1.181 77 A CA 1.686 53.600 52.037 -0.205 0.000 0.623 77 A CB -0.938 18.068 19.000 0.009 0.000 0.818 77 A HN 0.240 nan 8.150 nan 0.000 0.443 78 V N 0.199 120.038 119.914 -0.125 0.000 2.295 78 V HA -0.241 3.879 4.120 0.000 0.000 0.246 78 V C 2.634 178.643 176.094 -0.143 0.000 1.049 78 V CA 2.443 64.566 62.300 -0.296 0.000 1.024 78 V CB -0.736 30.722 31.823 -0.608 0.000 0.648 78 V HN 0.757 nan 8.190 nan 0.000 0.447 79 E N 0.975 121.117 120.200 -0.096 0.000 2.038 79 E HA -0.254 4.096 4.350 0.000 0.000 0.195 79 E C 2.083 178.704 176.600 0.036 0.000 1.000 79 E CA 2.081 58.477 56.400 -0.006 0.000 0.803 79 E CB -0.330 29.395 29.700 0.042 0.000 0.750 79 E HN 0.677 nan 8.360 nan 0.000 0.448 80 E N -0.147 120.061 120.200 0.014 0.000 2.106 80 E HA -0.111 4.239 4.350 0.000 0.000 0.192 80 E C 2.295 178.928 176.600 0.056 0.000 0.984 80 E CA 0.974 57.390 56.400 0.027 0.000 0.806 80 E CB -0.141 29.551 29.700 -0.013 0.000 0.750 80 E HN 0.299 nan 8.360 nan 0.000 0.458 81 L N 0.632 121.914 121.223 0.098 0.000 2.046 81 L HA -0.188 4.152 4.340 0.000 0.000 0.208 81 L C 2.593 179.568 176.870 0.175 0.000 1.077 81 L CA 0.990 55.924 54.840 0.156 0.000 0.747 81 L CB -0.459 41.774 42.059 0.290 0.000 0.896 81 L HN 0.151 nan 8.230 nan 0.000 0.432 82 A N -0.525 122.445 122.820 0.250 0.000 1.902 82 A HA -0.260 4.060 4.320 0.000 0.000 0.217 82 A C 2.211 179.857 177.584 0.104 0.000 1.181 82 A CA 1.571 53.733 52.037 0.208 0.000 0.623 82 A CB -0.483 18.628 19.000 0.186 0.000 0.818 82 A HN 0.479 nan 8.150 nan 0.000 0.443 83 Q N -0.662 119.188 119.800 0.082 0.000 2.135 83 Q HA -0.087 4.253 4.340 0.000 0.000 0.204 83 Q C 1.698 177.723 176.000 0.043 0.000 0.981 83 Q CA 1.323 57.159 55.803 0.055 0.000 0.856 83 Q CB -0.280 28.488 28.738 0.049 0.000 0.902 83 Q HN 0.687 nan 8.270 nan 0.000 0.425 84 L N -1.320 119.929 121.223 0.044 0.000 2.599 84 L HA 0.112 4.452 4.340 0.000 0.000 0.230 84 L C 1.174 178.053 176.870 0.016 0.000 1.141 84 L CA 0.534 55.391 54.840 0.027 0.000 0.877 84 L CB 0.241 42.315 42.059 0.024 0.000 1.009 84 L HN 0.422 nan 8.230 nan 0.000 0.447 85 G N -0.500 108.313 108.800 0.021 0.000 2.192 85 G HA2 -0.176 3.784 3.960 0.000 0.000 0.193 85 G HA3 -0.176 3.784 3.960 0.000 0.000 0.193 85 G C 0.214 175.098 174.900 -0.027 0.000 0.999 85 G CA -0.720 44.382 45.100 0.004 0.000 0.659 85 G HN 0.045 nan 8.290 nan 0.000 0.503 86 I N 1.096 121.636 120.570 -0.050 0.000 2.618 86 I HA 0.301 4.471 4.170 0.000 0.000 0.284 86 I C 1.332 177.344 176.117 -0.175 0.000 1.146 86 I CA 0.300 61.478 61.300 -0.203 0.000 1.425 86 I CB 1.008 38.771 38.000 -0.394 0.000 1.383 86 I HN 0.084 nan 8.210 nan 0.000 0.562 87 R N 2.919 123.289 120.500 -0.217 0.000 2.453 87 R HA 0.199 4.539 4.340 0.000 0.000 0.233 87 R C -0.182 176.074 176.300 -0.073 0.000 0.895 87 R CA 0.245 56.307 56.100 -0.062 0.000 1.028 87 R CB 0.545 30.832 30.300 -0.022 0.000 1.255 87 R HN 0.539 nan 8.270 nan 0.000 0.571 88 T N 1.133 115.520 114.554 -0.279 0.000 2.848 88 T HA 0.591 4.941 4.350 0.000 0.000 0.285 88 T C -1.061 173.417 174.700 -0.371 0.000 0.995 88 T CA -0.293 61.712 62.100 -0.159 0.000 0.970 88 T CB 1.374 70.186 68.868 -0.094 0.000 0.976 88 T HN -0.175 nan 8.240 nan 0.000 0.441 89 F N 2.583 122.532 119.950 -0.003 0.000 2.477 89 F HA 0.570 5.097 4.527 0.000 0.000 0.335 89 F C -0.310 175.489 175.800 -0.003 0.000 1.130 89 F CA -1.067 56.931 58.000 -0.003 0.000 0.948 89 F CB 1.347 40.340 39.000 -0.011 0.000 1.154 89 F HN 0.218 nan 8.300 nan 0.000 0.439 90 L N 4.213 125.518 121.223 0.136 0.000 2.316 90 L HA 0.521 4.861 4.340 0.000 0.000 0.280 90 L C -0.018 176.903 176.870 0.085 0.000 1.006 90 L CA -0.698 54.193 54.840 0.085 0.000 0.836 90 L CB 1.664 43.744 42.059 0.036 0.000 1.221 90 L HN 0.589 nan 8.230 nan 0.000 0.418 91 R N 4.180 124.725 120.500 0.075 0.000 2.340 91 R HA 0.442 4.782 4.340 0.000 0.000 0.300 91 R C -0.841 175.482 176.300 0.038 0.000 1.069 91 R CA -0.373 55.762 56.100 0.058 0.000 0.984 91 R CB 1.071 31.397 30.300 0.044 0.000 1.003 91 R HN 0.526 nan 8.270 nan 0.000 0.459 92 I N 4.753 125.343 120.570 0.033 0.000 2.410 92 I HA 0.520 4.690 4.170 0.000 0.000 0.286 92 I C -0.790 175.340 176.117 0.020 0.000 1.009 92 I CA -0.049 61.265 61.300 0.023 0.000 1.111 92 I CB 1.088 39.098 38.000 0.017 0.000 1.262 92 I HN 0.873 nan 8.210 nan 0.000 0.443 93 G N 4.894 113.705 108.800 0.020 0.000 3.015 93 G HA2 0.696 4.656 3.960 0.000 0.000 0.281 93 G HA3 0.696 4.656 3.960 0.000 0.000 0.281 93 G C -0.888 174.024 174.900 0.019 0.000 1.386 93 G CA -0.418 44.693 45.100 0.019 0.000 0.959 93 G HN 0.592 nan 8.290 nan 0.000 0.522 94 T N -2.078 112.489 114.554 0.022 0.000 2.945 94 T HA 0.795 5.145 4.350 0.000 0.000 0.286 94 T C -0.094 174.629 174.700 0.038 0.000 1.025 94 T CA -0.248 61.868 62.100 0.027 0.000 1.039 94 T CB 1.687 70.571 68.868 0.026 0.000 1.068 94 T HN 1.229 nan 8.240 nan 0.000 0.497 95 T N -1.917 112.660 114.554 0.038 0.000 2.853 95 T HA 0.701 5.051 4.350 0.000 0.000 0.311 95 T C -0.179 174.543 174.700 0.037 0.000 1.307 95 T CA -0.952 61.172 62.100 0.041 0.000 1.019 95 T CB 1.403 70.285 68.868 0.023 0.000 1.264 95 T HN 1.053 nan 8.240 nan 0.000 0.497 96 G N 0.326 109.153 108.800 0.044 0.000 2.335 96 G HA2 0.637 4.597 3.960 0.000 0.000 0.314 96 G HA3 0.637 4.597 3.960 0.000 0.000 0.314 96 G C 0.083 174.997 174.900 0.023 0.000 1.129 96 G CA -0.546 44.574 45.100 0.033 0.000 0.912 96 G HN 1.111 nan 8.290 nan 0.000 0.443 97 A N 2.272 125.081 122.820 -0.017 0.000 2.371 97 A HA 0.568 4.888 4.320 0.000 0.000 0.257 97 A C 1.050 178.601 177.584 -0.054 0.000 1.089 97 A CA -0.453 51.544 52.037 -0.067 0.000 0.794 97 A CB 0.299 19.231 19.000 -0.113 0.000 1.029 97 A HN 1.298 nan 8.150 nan 0.000 0.488 98 I N -2.256 118.261 120.570 -0.088 0.000 4.147 98 I HA 0.270 4.440 4.170 0.000 0.000 0.329 98 I C -0.362 175.721 176.117 -0.058 0.000 1.424 98 I CA -0.298 60.972 61.300 -0.050 0.000 1.127 98 I CB 0.263 38.228 38.000 -0.059 0.000 1.128 98 I HN 0.314 nan 8.210 nan 0.000 0.417 99 Q N 2.019 121.746 119.800 -0.122 0.000 2.293 99 Q HA 0.405 4.745 4.340 0.000 0.000 0.261 99 Q C -1.981 173.926 176.000 -0.156 0.000 0.960 99 Q CA -1.974 53.759 55.803 -0.116 0.000 0.882 99 Q CB 2.031 30.643 28.738 -0.210 0.000 1.275 99 Q HN -0.011 nan 8.270 nan 0.000 0.445 100 P HA -0.179 nan 4.420 nan 0.000 0.218 100 P C 0.719 178.003 177.300 -0.027 0.000 1.148 100 P CA 1.554 64.646 63.100 -0.014 0.000 0.822 100 P CB 0.068 31.792 31.700 0.040 0.000 0.784 101 H N -2.420 116.615 119.070 -0.058 0.000 2.556 101 H HA 0.181 4.737 4.556 0.000 0.000 0.268 101 H C 0.472 175.750 175.328 -0.083 0.000 0.996 101 H CA -0.063 55.956 56.048 -0.050 0.000 1.157 101 H CB -0.962 28.775 29.762 -0.041 0.000 1.355 101 H HN 0.086 nan 8.280 nan 0.000 0.597 102 I N 2.503 122.737 120.570 -0.560 0.000 2.312 102 I HA 0.133 4.303 4.170 0.000 0.000 0.290 102 I C -0.436 175.581 176.117 -0.166 0.000 1.008 102 I CA -0.685 60.328 61.300 -0.478 0.000 1.226 102 I CB 0.796 38.392 38.000 -0.674 0.000 1.371 102 I HN 0.298 nan 8.210 nan 0.000 0.468 103 N N 5.330 124.006 118.700 -0.040 0.000 2.492 103 N HA 0.289 5.029 4.740 0.000 0.000 0.289 103 N C -0.365 175.133 175.510 -0.019 0.000 1.133 103 N CA -0.567 52.471 53.050 -0.020 0.000 0.961 103 N CB 2.063 40.553 38.487 0.005 0.000 1.186 103 N HN 0.158 nan 8.380 nan 0.000 0.493 104 V N 1.013 120.915 119.914 -0.020 0.000 2.644 104 V HA 0.150 4.270 4.120 0.000 0.000 0.305 104 V C 1.571 177.648 176.094 -0.029 0.000 1.053 104 V CA 1.599 63.888 62.300 -0.018 0.000 1.186 104 V CB 0.109 31.925 31.823 -0.010 0.000 0.895 104 V HN 1.071 nan 8.190 nan 0.000 0.490 105 G N 3.596 112.372 108.800 -0.040 0.000 2.254 105 G HA2 -0.183 3.777 3.960 0.000 0.000 0.225 105 G HA3 -0.183 3.777 3.960 0.000 0.000 0.225 105 G C -0.036 174.788 174.900 -0.127 0.000 1.003 105 G CA 0.040 45.089 45.100 -0.085 0.000 0.622 105 G HN 0.677 nan 8.290 nan 0.000 0.507 106 D N 0.443 120.807 120.400 -0.060 0.000 2.357 106 D HA 0.476 5.116 4.640 0.000 0.000 0.242 106 D C 0.878 177.164 176.300 -0.023 0.000 1.153 106 D CA 0.709 54.689 54.000 -0.034 0.000 0.918 106 D CB 1.712 42.574 40.800 0.103 0.000 1.181 106 D HN 1.016 nan 8.370 nan 0.000 0.435 107 V N -1.111 118.792 119.914 -0.020 0.000 2.555 107 V HA 0.593 4.713 4.120 0.000 0.000 0.302 107 V C -0.541 175.577 176.094 0.041 0.000 1.038 107 V CA -0.874 61.430 62.300 0.007 0.000 0.887 107 V CB 1.283 33.111 31.823 0.009 0.000 0.991 107 V HN 0.318 nan 8.190 nan 0.000 0.434 108 L N 4.967 126.218 121.223 0.046 0.000 2.313 108 L HA 0.682 5.022 4.340 0.000 0.000 0.283 108 L C -0.605 176.286 176.870 0.034 0.000 1.013 108 L CA -0.837 54.038 54.840 0.057 0.000 0.816 108 L CB 1.991 44.075 42.059 0.041 0.000 1.236 108 L HN 0.515 nan 8.230 nan 0.000 0.419 109 V N 1.757 121.692 119.914 0.034 0.000 2.398 109 V HA 0.315 4.435 4.120 0.000 0.000 0.286 109 V C 0.242 176.348 176.094 0.021 0.000 1.026 109 V CA -0.426 61.886 62.300 0.020 0.000 0.868 109 V CB 1.766 33.596 31.823 0.011 0.000 0.982 109 V HN 0.739 nan 8.190 nan 0.000 0.443 110 T N 3.237 117.800 114.554 0.014 0.000 2.743 110 T HA 0.210 4.560 4.350 0.000 0.000 0.293 110 T C 1.317 176.025 174.700 0.014 0.000 0.945 110 T CA 0.189 62.294 62.100 0.008 0.000 1.030 110 T CB 1.248 70.115 68.868 -0.001 0.000 0.912 110 T HN 0.967 nan 8.240 nan 0.000 0.483 111 T N 0.530 115.094 114.554 0.018 0.000 2.978 111 T HA 0.482 4.832 4.350 0.000 0.000 0.262 111 T C 0.699 175.412 174.700 0.021 0.000 1.063 111 T CA 0.305 62.422 62.100 0.029 0.000 1.140 111 T CB 0.142 69.032 68.868 0.036 0.000 0.886 111 T HN 0.797 nan 8.240 nan 0.000 0.470 112 A N -0.149 122.673 122.820 0.004 0.000 2.567 112 A HA 0.651 4.971 4.320 0.000 0.000 0.291 112 A C -1.108 176.459 177.584 -0.029 0.000 1.048 112 A CA -0.850 51.184 52.037 -0.006 0.000 0.661 112 A CB 1.019 20.014 19.000 -0.009 0.000 1.288 112 A HN 0.205 nan 8.150 nan 0.000 0.424 113 S N -0.282 115.398 115.700 -0.033 0.000 2.513 113 S HA 0.604 5.074 4.470 0.000 0.000 0.299 113 S C -0.361 174.184 174.600 -0.092 0.000 1.087 113 S CA -0.568 57.592 58.200 -0.067 0.000 1.012 113 S CB 1.711 64.883 63.200 -0.047 0.000 1.044 113 S HN 0.990 nan 8.310 nan 0.000 0.485 114 V N 3.221 123.026 119.914 -0.182 0.000 2.529 114 V HA 0.153 4.273 4.120 0.000 0.000 0.292 114 V C 0.603 176.614 176.094 -0.139 0.000 1.028 114 V CA 0.069 62.224 62.300 -0.242 0.000 1.074 114 V CB -0.156 31.310 31.823 -0.596 0.000 0.958 114 V HN 0.701 nan 8.190 nan 0.000 0.481 115 R N 5.299 125.772 120.500 -0.045 0.000 2.891 115 R HA 0.321 4.661 4.340 0.000 0.000 0.248 115 R C -0.004 176.343 176.300 0.078 0.000 1.439 115 R CA -0.130 55.986 56.100 0.028 0.000 1.288 115 R CB 0.012 30.352 30.300 0.067 0.000 1.212 115 R HN 0.665 nan 8.270 nan 0.000 0.605 116 L N 2.280 123.554 121.223 0.085 0.000 2.851 116 L HA 0.138 4.478 4.340 0.000 0.000 0.237 116 L C 0.183 177.151 176.870 0.163 0.000 1.257 116 L CA -0.244 54.718 54.840 0.203 0.000 1.061 116 L CB -0.683 41.538 42.059 0.269 0.000 1.372 116 L HN 0.508 nan 8.230 nan 0.000 0.493 117 D N -1.493 118.975 120.400 0.113 0.000 2.497 117 D HA 0.309 4.949 4.640 0.000 0.000 0.243 117 D C 0.726 177.077 176.300 0.083 0.000 1.039 117 D CA -0.429 53.620 54.000 0.081 0.000 1.052 117 D CB 1.917 42.748 40.800 0.051 0.000 1.344 117 D HN -0.068 nan 8.370 nan 0.000 0.553 118 G N -0.964 107.866 108.800 0.050 0.000 2.673 118 G HA2 0.213 4.173 3.960 0.000 0.000 0.208 118 G HA3 0.213 4.173 3.960 0.000 0.000 0.208 118 G C 1.281 176.166 174.900 -0.026 0.000 1.128 118 G CA 0.597 45.723 45.100 0.043 0.000 0.805 118 G HN 0.612 nan 8.290 nan 0.000 0.526 119 A N 1.763 124.533 122.820 -0.084 0.000 1.969 119 A HA 0.011 4.331 4.320 0.000 0.000 0.218 119 A C 2.680 180.335 177.584 0.117 0.000 1.169 119 A CA 2.296 54.239 52.037 -0.156 0.000 0.635 119 A CB -0.691 18.283 19.000 -0.044 0.000 0.810 119 A HN 0.672 nan 8.150 nan 0.000 0.445 120 S N 0.475 116.268 115.700 0.155 0.000 2.387 120 S HA -0.167 4.303 4.470 0.000 0.000 0.230 120 S C 1.735 176.488 174.600 0.255 0.000 1.035 120 S CA 1.602 59.938 58.200 0.226 0.000 1.014 120 S CB -0.822 62.458 63.200 0.134 0.000 0.836 120 S HN 0.463 nan 8.310 nan 0.000 0.466 121 L N 0.836 122.182 121.223 0.204 0.000 2.362 121 L HA -0.033 4.307 4.340 0.000 0.000 0.219 121 L C 2.406 179.382 176.870 0.176 0.000 1.134 121 L CA 1.165 56.117 54.840 0.187 0.000 0.807 121 L CB -0.740 41.430 42.059 0.185 0.000 0.927 121 L HN 0.510 nan 8.230 nan 0.000 0.447 122 H N -1.763 117.244 119.070 -0.104 0.000 2.555 122 H HA -0.007 4.549 4.556 0.000 0.000 0.269 122 H C 1.392 176.359 175.328 -0.602 0.000 0.988 122 H CA 0.598 56.428 56.048 -0.364 0.000 1.178 122 H CB 0.351 29.815 29.762 -0.496 0.000 1.373 122 H HN 0.352 nan 8.280 nan 0.000 0.588 123 F N -0.186 119.793 119.950 0.048 0.000 2.637 123 F HA 0.424 4.951 4.527 0.000 0.000 0.284 123 F C 0.910 176.631 175.800 -0.132 0.000 1.105 123 F CA -0.009 57.960 58.000 -0.052 0.000 1.356 123 F CB 0.985 39.937 39.000 -0.079 0.000 1.096 123 F HN -0.036 nan 8.300 nan 0.000 0.616 124 A N 0.408 123.260 122.820 0.054 0.000 2.574 124 A HA 0.612 4.932 4.320 0.000 0.000 0.297 124 A C -2.788 174.823 177.584 0.045 0.000 1.062 124 A CA -1.439 50.561 52.037 -0.061 0.000 0.686 124 A CB 0.706 19.503 19.000 -0.339 0.000 1.285 124 A HN -0.172 nan 8.150 nan 0.000 0.403 125 P HA 0.131 nan 4.420 nan 0.000 0.272 125 P C 0.851 178.232 177.300 0.135 0.000 1.240 125 P CA -0.312 62.839 63.100 0.086 0.000 0.791 125 P CB 0.709 32.455 31.700 0.075 0.000 0.978 126 L N 1.532 122.823 121.223 0.114 0.000 2.129 126 L HA -0.206 4.134 4.340 0.000 0.000 0.212 126 L C 2.271 179.221 176.870 0.133 0.000 1.087 126 L CA 1.917 56.830 54.840 0.121 0.000 0.757 126 L CB -1.289 40.828 42.059 0.097 0.000 0.896 126 L HN 0.457 nan 8.230 nan 0.000 0.434 127 E N -0.998 119.277 120.200 0.126 0.000 2.338 127 E HA -0.250 4.100 4.350 0.000 0.000 0.197 127 E C 0.773 177.447 176.600 0.123 0.000 1.007 127 E CA 0.174 56.638 56.400 0.106 0.000 0.849 127 E CB -0.805 28.946 29.700 0.085 0.000 0.774 127 E HN 0.420 nan 8.360 nan 0.000 0.506 128 F N 4.291 124.264 119.950 0.038 0.000 2.456 128 F HA 0.220 4.747 4.527 0.000 0.000 0.358 128 F C -2.019 173.800 175.800 0.032 0.000 1.095 128 F CA -2.638 55.384 58.000 0.036 0.000 1.216 128 F CB 0.709 39.736 39.000 0.045 0.000 1.125 128 F HN -0.165 nan 8.300 nan 0.000 0.549 129 P HA 0.166 nan 4.420 nan 0.000 0.280 129 P C -1.267 176.068 177.300 0.058 0.000 1.244 129 P CA -0.429 62.606 63.100 -0.108 0.000 0.784 129 P CB 1.290 32.861 31.700 -0.215 0.000 0.913 130 A N 3.932 126.807 122.820 0.091 0.000 3.037 130 A HA 0.262 4.582 4.320 0.000 0.000 0.272 130 A C 0.275 177.891 177.584 0.052 0.000 1.723 130 A CA -0.319 51.779 52.037 0.103 0.000 1.413 130 A CB -0.976 18.062 19.000 0.064 0.000 1.112 130 A HN 0.468 nan 8.150 nan 0.000 0.606 131 V N 1.803 121.750 119.914 0.055 0.000 2.532 131 V HA 0.707 4.827 4.120 0.000 0.000 0.295 131 V C 0.616 176.743 176.094 0.054 0.000 1.041 131 V CA -0.225 62.093 62.300 0.030 0.000 0.926 131 V CB 1.393 33.211 31.823 -0.009 0.000 0.992 131 V HN 0.904 nan 8.190 nan 0.000 0.457 132 A N 4.233 127.083 122.820 0.050 0.000 2.351 132 A HA 0.390 4.710 4.320 0.000 0.000 0.257 132 A C 0.079 177.712 177.584 0.082 0.000 1.087 132 A CA -0.203 51.868 52.037 0.058 0.000 0.798 132 A CB 0.151 19.178 19.000 0.044 0.000 1.033 132 A HN 1.042 nan 8.150 nan 0.000 0.488 133 D N 0.106 120.557 120.400 0.084 0.000 2.455 133 D HA 0.081 4.721 4.640 0.000 0.000 0.241 133 D C 0.685 177.060 176.300 0.126 0.000 1.138 133 D CA 0.152 54.216 54.000 0.108 0.000 0.877 133 D CB 0.160 41.013 40.800 0.088 0.000 1.187 133 D HN 0.414 nan 8.370 nan 0.000 0.451 134 F N 2.695 122.656 119.950 0.019 0.000 2.146 134 F HA -0.058 4.469 4.527 0.000 0.000 0.298 134 F C 1.833 177.642 175.800 0.013 0.000 1.096 134 F CA 1.180 59.188 58.000 0.013 0.000 1.275 134 F CB 0.142 39.147 39.000 0.009 0.000 1.008 134 F HN 0.518 nan 8.300 nan 0.000 0.480 135 E N -0.346 119.813 120.200 -0.069 0.000 2.077 135 E HA -0.222 4.128 4.350 0.000 0.000 0.193 135 E C 2.325 178.833 176.600 -0.154 0.000 0.989 135 E CA 1.526 57.829 56.400 -0.162 0.000 0.800 135 E CB -0.437 29.256 29.700 -0.013 0.000 0.746 135 E HN 0.458 nan 8.360 nan 0.000 0.452 136 C N 0.404 119.662 119.300 -0.071 0.000 2.432 136 C HA -0.108 4.352 4.460 0.000 0.000 0.277 136 C C 2.875 177.819 174.990 -0.078 0.000 1.249 136 C CA 1.164 60.152 59.018 -0.049 0.000 1.725 136 C CB -0.982 26.759 27.740 0.003 0.000 2.028 136 C HN 0.509 nan 8.230 nan 0.000 0.477 137 T N 0.663 115.164 114.554 -0.089 0.000 2.720 137 T HA -0.186 4.164 4.350 0.000 0.000 0.268 137 T C 1.774 176.381 174.700 -0.156 0.000 1.037 137 T CA 2.229 64.274 62.100 -0.091 0.000 1.144 137 T CB -0.610 68.226 68.868 -0.054 0.000 0.864 137 T HN 0.597 nan 8.240 nan 0.000 0.444 138 T N 1.999 116.370 114.554 -0.304 0.000 2.684 138 T HA -0.087 4.263 4.350 0.000 0.000 0.267 138 T C 2.407 177.001 174.700 -0.176 0.000 1.036 138 T CA 1.313 63.221 62.100 -0.320 0.000 1.148 138 T CB -0.638 67.906 68.868 -0.540 0.000 0.863 138 T HN 0.460 nan 8.240 nan 0.000 0.436 139 A N 1.013 123.744 122.820 -0.149 0.000 1.908 139 A HA -0.014 4.306 4.320 0.000 0.000 0.218 139 A C 2.316 179.862 177.584 -0.063 0.000 1.181 139 A CA 1.285 53.269 52.037 -0.090 0.000 0.627 139 A CB -0.847 18.110 19.000 -0.071 0.000 0.818 139 A HN 0.488 nan 8.150 nan 0.000 0.445 140 L N -0.809 120.379 121.223 -0.059 0.000 2.093 140 L HA -0.135 4.205 4.340 0.000 0.000 0.208 140 L C 2.511 179.361 176.870 -0.033 0.000 1.085 140 L CA 0.881 55.700 54.840 -0.035 0.000 0.755 140 L CB -0.423 41.621 42.059 -0.024 0.000 0.904 140 L HN 0.254 nan 8.230 nan 0.000 0.435 141 V N -0.287 119.598 119.914 -0.047 0.000 2.323 141 V HA -0.234 3.886 4.120 0.000 0.000 0.244 141 V C 2.333 178.406 176.094 -0.036 0.000 1.041 141 V CA 1.642 63.919 62.300 -0.038 0.000 1.025 141 V CB -0.389 31.408 31.823 -0.044 0.000 0.656 141 V HN 0.431 nan 8.190 nan 0.000 0.451 142 E N 0.325 120.497 120.200 -0.047 0.000 2.118 142 E HA -0.236 4.114 4.350 0.000 0.000 0.195 142 E C 2.286 178.868 176.600 -0.029 0.000 0.992 142 E CA 1.395 57.772 56.400 -0.039 0.000 0.804 142 E CB -0.309 29.362 29.700 -0.048 0.000 0.741 142 E HN 0.607 nan 8.360 nan 0.000 0.458 143 A N 1.404 124.207 122.820 -0.029 0.000 1.898 143 A HA -0.058 4.262 4.320 0.000 0.000 0.216 143 A C 2.392 179.969 177.584 -0.012 0.000 1.181 143 A CA 1.527 53.551 52.037 -0.022 0.000 0.620 143 A CB -0.548 18.439 19.000 -0.022 0.000 0.819 143 A HN 0.289 nan 8.150 nan 0.000 0.442 144 A N -0.251 122.565 122.820 -0.006 0.000 1.933 144 A HA -0.161 4.159 4.320 0.000 0.000 0.218 144 A C 2.125 179.714 177.584 0.008 0.000 1.175 144 A CA 1.932 53.975 52.037 0.011 0.000 0.628 144 A CB -0.401 18.603 19.000 0.006 0.000 0.814 144 A HN 0.542 nan 8.150 nan 0.000 0.444 145 K N -0.564 119.832 120.400 -0.007 0.000 2.217 145 K HA -0.046 4.274 4.320 0.000 0.000 0.202 145 K C 2.163 178.759 176.600 -0.006 0.000 1.051 145 K CA 1.175 57.457 56.287 -0.008 0.000 0.952 145 K CB -0.146 32.346 32.500 -0.015 0.000 0.736 145 K HN 0.388 nan 8.250 nan 0.000 0.453 146 S N 1.107 116.801 115.700 -0.010 0.000 2.383 146 S HA -0.088 4.382 4.470 0.000 0.000 0.227 146 S C 1.740 176.331 174.600 -0.014 0.000 1.026 146 S CA 1.217 59.409 58.200 -0.014 0.000 0.981 146 S CB -0.206 62.983 63.200 -0.019 0.000 0.818 146 S HN 0.536 nan 8.310 nan 0.000 0.472 147 I N -2.151 118.412 120.570 -0.012 0.000 3.956 147 I HA 0.440 4.610 4.170 0.000 0.000 0.333 147 I C 1.025 177.154 176.117 0.020 0.000 1.302 147 I CA 0.466 61.752 61.300 -0.022 0.000 1.122 147 I CB -0.269 37.690 38.000 -0.069 0.000 1.013 147 I HN 0.321 nan 8.210 nan 0.000 0.405 148 G N 2.056 110.875 108.800 0.032 0.000 2.246 148 G HA2 -0.225 3.735 3.960 0.000 0.000 0.273 148 G HA3 -0.225 3.735 3.960 0.000 0.000 0.273 148 G C 0.369 175.319 174.900 0.084 0.000 1.055 148 G CA 0.188 45.313 45.100 0.042 0.000 0.851 148 G HN 0.959 nan 8.290 nan 0.000 0.500 149 A N -0.410 122.482 122.820 0.121 0.000 2.366 149 A HA 0.713 5.033 4.320 0.000 0.000 0.249 149 A C 0.920 178.484 177.584 -0.034 0.000 1.084 149 A CA 0.800 52.895 52.037 0.097 0.000 0.794 149 A CB 0.417 19.502 19.000 0.141 0.000 1.034 149 A HN 0.869 nan 8.150 nan 0.000 0.491 150 T N 2.475 116.967 114.554 -0.103 0.000 2.727 150 T HA 0.435 4.785 4.350 0.000 0.000 0.295 150 T C -0.046 174.522 174.700 -0.220 0.000 0.915 150 T CA 0.404 62.415 62.100 -0.147 0.000 1.066 150 T CB -0.054 68.742 68.868 -0.121 0.000 0.891 150 T HN 0.612 nan 8.240 nan 0.000 0.516 151 T N 4.535 118.914 114.554 -0.291 0.000 2.841 151 T HA 0.419 4.769 4.350 0.000 0.000 0.283 151 T C -0.595 173.844 174.700 -0.435 0.000 1.000 151 T CA -0.814 61.131 62.100 -0.258 0.000 0.977 151 T CB 0.969 69.771 68.868 -0.109 0.000 0.979 151 T HN 0.533 nan 8.240 nan 0.000 0.446 152 H N 0.842 119.918 119.070 0.011 0.000 2.572 152 H HA 0.605 5.161 4.556 0.000 0.000 0.359 152 H C -0.980 174.359 175.328 0.018 0.000 1.134 152 H CA -0.583 55.483 56.048 0.029 0.000 1.187 152 H CB 1.953 31.735 29.762 0.033 0.000 1.597 152 H HN 0.278 nan 8.280 nan 0.000 0.524 153 V N 1.799 121.792 119.914 0.132 0.000 2.540 153 V HA 0.738 4.858 4.120 0.000 0.000 0.302 153 V C 0.506 176.644 176.094 0.072 0.000 1.035 153 V CA -0.232 62.113 62.300 0.075 0.000 0.873 153 V CB 1.470 33.323 31.823 0.048 0.000 0.992 153 V HN 1.108 nan 8.190 nan 0.000 0.428 154 G N 2.980 111.809 108.800 0.049 0.000 2.367 154 G HA2 0.377 4.337 3.960 0.000 0.000 0.272 154 G HA3 0.377 4.337 3.960 0.000 0.000 0.272 154 G C -1.538 173.367 174.900 0.007 0.000 1.271 154 G CA -0.423 44.697 45.100 0.033 0.000 0.893 154 G HN 0.532 nan 8.290 nan 0.000 0.485 155 V N 0.630 120.537 119.914 -0.011 0.000 2.567 155 V HA 0.675 4.795 4.120 0.000 0.000 0.289 155 V C 0.339 176.385 176.094 -0.080 0.000 1.049 155 V CA -0.058 62.217 62.300 -0.043 0.000 0.969 155 V CB 1.423 33.218 31.823 -0.048 0.000 0.995 155 V HN 0.814 nan 8.190 nan 0.000 0.471 156 T N 3.272 117.764 114.554 -0.103 0.000 2.863 156 T HA 0.668 5.018 4.350 0.000 0.000 0.285 156 T C -0.181 174.394 174.700 -0.209 0.000 1.009 156 T CA -0.308 61.710 62.100 -0.136 0.000 0.989 156 T CB 1.685 70.507 68.868 -0.077 0.000 1.004 156 T HN 0.909 nan 8.240 nan 0.000 0.455 157 A N 2.014 124.655 122.820 -0.299 0.000 2.276 157 A HA 0.651 4.971 4.320 0.000 0.000 0.300 157 A C 0.262 177.785 177.584 -0.101 0.000 1.235 157 A CA -0.483 51.341 52.037 -0.356 0.000 0.867 157 A CB 0.497 19.098 19.000 -0.665 0.000 1.137 157 A HN 0.627 nan 8.150 nan 0.000 0.527 158 S N 2.031 117.688 115.700 -0.072 0.000 2.520 158 S HA 0.519 4.989 4.470 0.000 0.000 0.324 158 S C -0.194 174.424 174.600 0.030 0.000 1.069 158 S CA -0.342 57.858 58.200 -0.000 0.000 1.121 158 S CB 0.427 63.619 63.200 -0.014 0.000 0.971 158 S HN 0.939 nan 8.310 nan 0.000 0.463 159 S N 3.224 118.949 115.700 0.042 0.000 2.475 159 S HA 0.346 4.816 4.470 0.000 0.000 0.298 159 S C 0.435 175.031 174.600 -0.007 0.000 1.119 159 S CA -0.605 57.603 58.200 0.013 0.000 1.085 159 S CB 1.104 64.261 63.200 -0.073 0.000 1.028 159 S HN 0.722 nan 8.310 nan 0.000 0.489 160 D N 2.412 122.813 120.400 0.001 0.000 2.378 160 D HA 0.150 4.790 4.640 0.000 0.000 0.227 160 D C 0.069 176.361 176.300 -0.015 0.000 1.012 160 D CA 0.918 54.920 54.000 0.004 0.000 0.905 160 D CB 0.268 41.085 40.800 0.027 0.000 0.895 160 D HN 0.447 nan 8.370 nan 0.000 0.532 161 T N -1.195 113.320 114.554 -0.064 0.000 2.903 161 T HA 0.185 4.535 4.350 0.000 0.000 0.299 161 T C 0.207 174.852 174.700 -0.092 0.000 1.093 161 T CA -0.697 61.372 62.100 -0.052 0.000 1.002 161 T CB 1.621 70.436 68.868 -0.088 0.000 1.127 161 T HN -0.176 nan 8.240 nan 0.000 0.488 162 F N 0.723 120.543 119.950 -0.216 0.000 2.335 162 F HA 0.180 4.707 4.527 0.000 0.000 0.296 162 F C 0.937 176.397 175.800 -0.567 0.000 1.091 162 F CA 1.049 58.800 58.000 -0.415 0.000 1.399 162 F CB 0.079 38.774 39.000 -0.507 0.000 1.067 162 F HN 0.678 nan 8.300 nan 0.000 0.520 163 Y N 0.671 120.915 120.300 -0.092 0.000 2.344 163 Y HA 0.138 4.688 4.550 0.000 0.000 0.261 163 Y C -0.414 175.305 175.900 -0.302 0.000 1.080 163 Y CA 0.462 58.458 58.100 -0.175 0.000 1.151 163 Y CB -1.954 36.490 38.460 -0.025 0.000 1.059 163 Y HN -0.218 nan 8.280 nan 0.000 0.490 164 P HA -0.092 nan 4.420 nan 0.000 0.217 164 P C 1.446 178.469 177.300 -0.463 0.000 1.150 164 P CA 2.153 65.112 63.100 -0.235 0.000 0.832 164 P CB -0.213 31.405 31.700 -0.136 0.000 0.787 165 G N -0.083 108.347 108.800 -0.616 0.000 2.559 165 G HA2 -0.181 3.779 3.960 0.000 0.000 0.216 165 G HA3 -0.181 3.779 3.960 0.000 0.000 0.216 165 G C 1.313 175.824 174.900 -0.648 0.000 1.126 165 G CA 0.240 44.761 45.100 -0.966 0.000 0.778 165 G HN 0.377 nan 8.290 nan 0.000 0.543 166 Q N -0.570 118.807 119.800 -0.706 0.000 2.188 166 Q HA 0.207 4.547 4.340 0.000 0.000 0.212 166 Q C 0.032 175.681 176.000 -0.584 0.000 0.846 166 Q CA -0.286 54.828 55.803 -1.148 0.000 0.989 166 Q CB 0.535 28.453 28.738 -1.366 0.000 1.114 166 Q HN 0.562 nan 8.270 nan 0.000 0.488 167 E N 1.754 121.741 120.200 -0.355 0.000 2.269 167 E HA -0.231 4.119 4.350 0.000 0.000 0.223 167 E C -0.880 175.531 176.600 -0.316 0.000 1.244 167 E CA 0.141 56.374 56.400 -0.278 0.000 0.713 167 E CB -0.342 29.342 29.700 -0.028 0.000 1.178 167 E HN 0.352 nan 8.360 nan 0.000 0.370 168 R N -0.086 120.223 120.500 -0.319 0.000 2.340 168 R HA 0.165 4.506 4.340 0.000 0.000 0.300 168 R C 0.333 176.499 176.300 -0.222 0.000 1.069 168 R CA -0.015 55.993 56.100 -0.154 0.000 0.984 168 R CB 0.423 30.701 30.300 -0.037 0.000 1.003 168 R HN 0.210 nan 8.270 nan 0.000 0.459 169 Y N 0.070 120.397 120.300 0.045 0.000 2.444 169 Y HA 0.005 4.555 4.550 0.000 0.000 0.249 169 Y C 0.580 176.502 175.900 0.037 0.000 1.134 169 Y CA -0.325 57.796 58.100 0.036 0.000 1.261 169 Y CB 0.539 39.011 38.460 0.021 0.000 1.143 169 Y HN 0.547 nan 8.280 nan 0.000 0.523 170 D N 1.397 121.904 120.400 0.179 0.000 2.688 170 D HA 0.053 4.693 4.640 0.000 0.000 0.228 170 D C 0.241 176.593 176.300 0.086 0.000 1.116 170 D CA 0.264 54.342 54.000 0.131 0.000 1.023 170 D CB -0.363 40.518 40.800 0.135 0.000 1.100 170 D HN 0.239 nan 8.370 nan 0.000 0.487 171 T N -3.619 110.958 114.554 0.039 0.000 2.804 171 T HA 0.215 4.565 4.350 0.000 0.000 0.290 171 T C 0.794 175.495 174.700 0.000 0.000 1.099 171 T CA -0.963 61.111 62.100 -0.044 0.000 1.011 171 T CB 0.966 69.783 68.868 -0.086 0.000 1.291 171 T HN 0.098 nan 8.240 nan 0.000 0.523 172 Y N 1.281 121.512 120.300 -0.115 0.000 2.181 172 Y HA -0.110 4.440 4.550 0.000 0.000 0.288 172 Y C 2.695 178.574 175.900 -0.034 0.000 1.146 172 Y CA 2.488 60.545 58.100 -0.071 0.000 1.164 172 Y CB -0.201 38.208 38.460 -0.084 0.000 0.982 172 Y HN 0.735 nan 8.280 nan 0.000 0.515 173 S N -1.180 114.421 115.700 -0.165 0.000 2.439 173 S HA 0.166 4.636 4.470 0.000 0.000 0.224 173 S C 1.850 176.387 174.600 -0.104 0.000 1.029 173 S CA 0.535 58.611 58.200 -0.206 0.000 0.946 173 S CB -0.389 62.787 63.200 -0.040 0.000 0.797 173 S HN 0.923 nan 8.310 nan 0.000 0.504 174 G N 2.323 111.108 108.800 -0.025 0.000 2.155 174 G HA2 -0.311 3.649 3.960 0.000 0.000 0.257 174 G HA3 -0.311 3.649 3.960 0.000 0.000 0.257 174 G C 0.041 175.045 174.900 0.173 0.000 0.983 174 G CA 0.504 45.644 45.100 0.067 0.000 0.676 174 G HN 1.006 nan 8.290 nan 0.000 0.528 175 R N -1.667 118.903 120.500 0.116 0.000 2.867 175 R HA 0.846 5.186 4.340 0.000 0.000 0.268 175 R C -1.328 175.011 176.300 0.065 0.000 1.014 175 R CA -0.963 55.238 56.100 0.169 0.000 0.946 175 R CB 2.036 32.400 30.300 0.106 0.000 1.208 175 R HN 0.311 nan 8.270 nan 0.000 0.477 176 V N 1.523 121.495 119.914 0.096 0.000 2.638 176 V HA 0.244 4.364 4.120 0.000 0.000 0.306 176 V C 0.037 176.201 176.094 0.117 0.000 1.052 176 V CA -1.054 61.255 62.300 0.015 0.000 0.885 176 V CB 1.877 33.602 31.823 -0.162 0.000 0.999 176 V HN 0.656 nan 8.190 nan 0.000 0.424 177 V N 5.417 125.417 119.914 0.143 0.000 3.032 177 V HA 0.041 4.161 4.120 0.000 0.000 0.307 177 V C 1.877 178.078 176.094 0.177 0.000 1.097 177 V CA 0.768 63.169 62.300 0.168 0.000 1.191 177 V CB 0.922 32.870 31.823 0.208 0.000 0.964 177 V HN 0.978 nan 8.190 nan 0.000 0.494 178 R N 2.829 123.407 120.500 0.129 0.000 2.103 178 R HA -0.251 4.089 4.340 0.000 0.000 0.242 178 R C 1.994 178.335 176.300 0.068 0.000 1.142 178 R CA 2.675 58.829 56.100 0.091 0.000 0.960 178 R CB -0.579 29.761 30.300 0.066 0.000 0.858 178 R HN 0.997 nan 8.270 nan 0.000 0.439 179 H N -0.884 118.165 119.070 -0.036 0.000 2.390 179 H HA -0.147 4.409 4.556 0.000 0.000 0.298 179 H C 1.081 176.209 175.328 -0.333 0.000 1.106 179 H CA 2.327 58.248 56.048 -0.212 0.000 1.297 179 H CB -0.155 29.420 29.762 -0.312 0.000 1.375 179 H HN 0.258 nan 8.280 nan 0.000 0.509 180 F N -0.093 119.872 119.950 0.025 0.000 2.695 180 F HA 0.184 4.711 4.527 0.000 0.000 0.303 180 F C 0.663 176.443 175.800 -0.034 0.000 1.091 180 F CA -0.368 57.618 58.000 -0.023 0.000 1.300 180 F CB 0.380 39.415 39.000 0.057 0.000 1.071 180 F HN -0.172 nan 8.300 nan 0.000 0.578 181 K N 0.813 121.282 120.400 0.116 0.000 2.416 181 K HA 0.214 4.534 4.320 0.000 0.000 0.283 181 K C 1.153 177.773 176.600 0.033 0.000 1.037 181 K CA 0.722 57.081 56.287 0.120 0.000 0.995 181 K CB 0.353 32.921 32.500 0.114 0.000 0.938 181 K HN 0.364 nan 8.250 nan 0.000 0.475 182 G N 1.799 110.637 108.800 0.063 0.000 2.168 182 G HA2 -0.362 3.598 3.960 0.000 0.000 0.263 182 G HA3 -0.362 3.598 3.960 0.000 0.000 0.263 182 G C 1.017 175.847 174.900 -0.117 0.000 0.977 182 G CA 1.031 46.120 45.100 -0.018 0.000 0.659 182 G HN 0.615 nan 8.290 nan 0.000 0.533 183 S N -0.727 114.909 115.700 -0.108 0.000 2.387 183 S HA 0.077 4.547 4.470 0.000 0.000 0.226 183 S C 2.257 176.644 174.600 -0.356 0.000 1.026 183 S CA 1.532 59.528 58.200 -0.341 0.000 0.972 183 S CB -0.274 62.863 63.200 -0.104 0.000 0.814 183 S HN 0.640 nan 8.310 nan 0.000 0.477 184 M N 1.584 121.209 119.600 0.042 0.000 2.108 184 M HA -0.126 4.354 4.480 0.000 0.000 0.261 184 M C 2.379 178.704 176.300 0.041 0.000 1.066 184 M CA 2.060 57.477 55.300 0.195 0.000 1.107 184 M CB -0.260 32.515 32.600 0.293 0.000 1.356 184 M HN 0.531 nan 8.290 nan 0.000 0.406 185 E N -0.168 120.020 120.200 -0.021 0.000 2.106 185 E HA -0.280 4.070 4.350 0.000 0.000 0.192 185 E C 1.762 178.308 176.600 -0.090 0.000 0.984 185 E CA 1.580 57.959 56.400 -0.034 0.000 0.806 185 E CB -0.001 29.680 29.700 -0.032 0.000 0.750 185 E HN 0.578 nan 8.360 nan 0.000 0.458 186 E N 0.073 120.136 120.200 -0.229 0.000 2.031 186 E HA -0.186 4.164 4.350 0.000 0.000 0.193 186 E C 1.666 178.175 176.600 -0.152 0.000 0.994 186 E CA 1.993 58.213 56.400 -0.299 0.000 0.800 186 E CB -0.408 28.938 29.700 -0.590 0.000 0.752 186 E HN 0.414 nan 8.360 nan 0.000 0.447 187 W N 0.657 121.946 121.300 -0.018 0.000 2.363 187 W HA -0.141 4.519 4.660 0.000 0.000 0.296 187 W C 2.566 179.045 176.519 -0.066 0.000 1.212 187 W CA 0.523 57.835 57.345 -0.055 0.000 1.260 187 W CB -0.219 29.171 29.460 -0.117 0.000 1.131 187 W HN 0.179 nan 8.180 nan 0.000 0.530 188 Q N 0.474 120.360 119.800 0.143 0.000 2.061 188 Q HA -0.213 4.127 4.340 0.000 0.000 0.204 188 Q C 2.517 178.551 176.000 0.057 0.000 0.984 188 Q CA 1.888 57.733 55.803 0.071 0.000 0.846 188 Q CB -0.627 28.138 28.738 0.044 0.000 0.902 188 Q HN 0.336 nan 8.270 nan 0.000 0.421 189 A N 0.482 123.324 122.820 0.038 0.000 2.019 189 A HA -0.133 4.187 4.320 0.000 0.000 0.219 189 A C 1.822 179.432 177.584 0.043 0.000 1.164 189 A CA 1.213 53.265 52.037 0.025 0.000 0.644 189 A CB -0.352 18.646 19.000 -0.003 0.000 0.805 189 A HN 0.319 nan 8.150 nan 0.000 0.449 190 M N -1.152 118.496 119.600 0.081 0.000 2.563 190 M HA 0.189 4.669 4.480 0.000 0.000 0.231 190 M C 1.274 177.621 176.300 0.078 0.000 1.136 190 M CA 0.708 56.065 55.300 0.095 0.000 1.026 190 M CB 0.206 32.907 32.600 0.169 0.000 1.597 190 M HN 0.595 nan 8.290 nan 0.000 0.495 191 G N 0.614 109.454 108.800 0.066 0.000 2.159 191 G HA2 -0.207 3.753 3.960 0.000 0.000 0.256 191 G HA3 -0.207 3.753 3.960 0.000 0.000 0.256 191 G C 0.082 175.003 174.900 0.035 0.000 0.977 191 G CA -0.225 44.905 45.100 0.050 0.000 0.652 191 G HN 0.318 nan 8.290 nan 0.000 0.531 192 V N 1.815 121.748 119.914 0.032 0.000 2.599 192 V HA 0.158 4.278 4.120 0.000 0.000 0.300 192 V C 1.897 177.948 176.094 -0.073 0.000 1.034 192 V CA 1.139 63.415 62.300 -0.040 0.000 1.115 192 V CB 1.163 32.940 31.823 -0.077 0.000 0.934 192 V HN 0.408 nan 8.190 nan 0.000 0.485 193 M N 3.281 122.825 119.600 -0.093 0.000 2.236 193 M HA 0.074 4.554 4.480 0.000 0.000 0.266 193 M C 0.651 176.860 176.300 -0.151 0.000 1.070 193 M CA 1.134 56.367 55.300 -0.111 0.000 1.137 193 M CB -0.015 32.538 32.600 -0.080 0.000 1.378 193 M HN 0.966 nan 8.290 nan 0.000 0.426 194 N N -1.708 116.882 118.700 -0.183 0.000 3.185 194 N HA 0.157 4.897 4.740 0.000 0.000 0.238 194 N C -1.993 173.381 175.510 -0.227 0.000 1.451 194 N CA -0.668 52.282 53.050 -0.167 0.000 0.888 194 N CB 1.089 39.529 38.487 -0.079 0.000 1.413 194 N HN 0.005 nan 8.380 nan 0.000 0.511 195 Y N -0.285 119.969 120.300 -0.076 0.000 2.360 195 Y HA 0.449 4.999 4.550 0.000 0.000 0.337 195 Y C 0.324 176.178 175.900 -0.076 0.000 1.039 195 Y CA -0.281 57.761 58.100 -0.095 0.000 1.109 195 Y CB 1.648 40.035 38.460 -0.123 0.000 1.201 195 Y HN 0.768 nan 8.280 nan 0.000 0.458 196 E N 0.399 120.666 120.200 0.112 0.000 2.421 196 E HA 0.470 4.820 4.350 0.000 0.000 0.265 196 E C -0.998 175.632 176.600 0.050 0.000 0.990 196 E CA -0.798 55.642 56.400 0.068 0.000 0.874 196 E CB 1.106 30.832 29.700 0.044 0.000 1.646 196 E HN 0.528 nan 8.360 nan 0.000 0.451 197 M N -0.502 119.121 119.600 0.038 0.000 2.347 197 M HA 0.340 4.820 4.480 0.000 0.000 0.324 197 M C -0.167 176.142 176.300 0.016 0.000 1.028 197 M CA 0.228 55.545 55.300 0.027 0.000 0.988 197 M CB 0.643 33.264 32.600 0.035 0.000 1.528 197 M HN 0.514 nan 8.290 nan 0.000 0.550 198 E N -0.787 119.420 120.200 0.011 0.000 2.568 198 E HA 0.066 4.416 4.350 0.000 0.000 0.220 198 E C 1.787 178.382 176.600 -0.009 0.000 0.869 198 E CA 0.491 56.892 56.400 0.002 0.000 1.268 198 E CB 0.423 30.125 29.700 0.004 0.000 1.252 198 E HN 0.304 nan 8.360 nan 0.000 0.606 199 S N 0.787 116.483 115.700 -0.006 0.000 2.383 199 S HA -0.068 4.402 4.470 0.000 0.000 0.227 199 S C 2.217 176.808 174.600 -0.016 0.000 1.026 199 S CA 0.887 59.079 58.200 -0.012 0.000 0.981 199 S CB -0.234 62.961 63.200 -0.008 0.000 0.818 199 S HN 0.224 nan 8.310 nan 0.000 0.472 200 A N 1.874 124.689 122.820 -0.008 0.000 1.902 200 A HA -0.045 4.275 4.320 0.000 0.000 0.217 200 A C 2.436 180.020 177.584 -0.000 0.000 1.181 200 A CA 2.162 54.202 52.037 0.004 0.000 0.623 200 A CB -1.686 17.323 19.000 0.016 0.000 0.818 200 A HN 0.574 nan 8.150 nan 0.000 0.443 201 T N 0.033 114.579 114.554 -0.014 0.000 2.737 201 T HA -0.122 4.228 4.350 0.000 0.000 0.265 201 T C 1.873 176.488 174.700 -0.142 0.000 1.038 201 T CA 1.491 63.564 62.100 -0.044 0.000 1.144 201 T CB -0.425 68.427 68.868 -0.028 0.000 0.866 201 T HN 0.344 nan 8.240 nan 0.000 0.434 202 L N 1.099 122.247 121.223 -0.124 0.000 1.989 202 L HA -0.007 4.333 4.340 0.000 0.000 0.211 202 L C 2.167 178.944 176.870 -0.155 0.000 1.071 202 L CA 1.723 56.459 54.840 -0.174 0.000 0.749 202 L CB -0.736 41.257 42.059 -0.109 0.000 0.890 202 L HN 0.245 nan 8.230 nan 0.000 0.431 203 L N -1.353 119.828 121.223 -0.070 0.000 2.093 203 L HA -0.153 4.187 4.340 0.000 0.000 0.208 203 L C 2.315 179.185 176.870 -0.000 0.000 1.085 203 L CA 1.521 56.349 54.840 -0.020 0.000 0.755 203 L CB -1.097 40.971 42.059 0.016 0.000 0.904 203 L HN 0.297 nan 8.230 nan 0.000 0.435 204 T N 0.598 115.147 114.554 -0.009 0.000 2.770 204 T HA -0.191 4.159 4.350 0.000 0.000 0.263 204 T C 1.877 176.495 174.700 -0.136 0.000 1.039 204 T CA 1.778 63.898 62.100 0.033 0.000 1.142 204 T CB -0.238 68.675 68.868 0.074 0.000 0.868 204 T HN 0.430 nan 8.240 nan 0.000 0.435 205 M N 0.381 119.771 119.600 -0.350 0.000 2.213 205 M HA -0.042 4.438 4.480 0.000 0.000 0.263 205 M C 2.147 178.209 176.300 -0.397 0.000 1.062 205 M CA 1.563 56.450 55.300 -0.689 0.000 1.105 205 M CB -1.071 30.674 32.600 -1.425 0.000 1.385 205 M HN 0.191 nan 8.290 nan 0.000 0.417 206 C N 1.140 120.286 119.300 -0.257 0.000 2.505 206 C HA 0.240 4.700 4.460 0.000 0.000 0.279 206 C C 3.242 178.221 174.990 -0.018 0.000 1.316 206 C CA 0.785 59.725 59.018 -0.130 0.000 1.720 206 C CB -1.053 26.638 27.740 -0.082 0.000 2.050 206 C HN 0.760 nan 8.230 nan 0.000 0.493 207 A N 1.087 123.932 122.820 0.041 0.000 2.067 207 A HA -0.102 4.218 4.320 0.000 0.000 0.219 207 A C 2.098 179.789 177.584 0.178 0.000 1.158 207 A CA 1.981 54.117 52.037 0.166 0.000 0.661 207 A CB -0.519 18.658 19.000 0.295 0.000 0.801 207 A HN 0.702 nan 8.150 nan 0.000 0.452 208 S N -1.963 113.720 115.700 -0.028 0.000 2.577 208 S HA 0.192 4.662 4.470 0.000 0.000 0.219 208 S C 0.913 175.469 174.600 -0.075 0.000 0.962 208 S CA 0.114 58.199 58.200 -0.191 0.000 0.921 208 S CB 0.129 62.994 63.200 -0.558 0.000 0.789 208 S HN 0.623 nan 8.310 nan 0.000 0.497 209 Q N 0.199 119.983 119.800 -0.026 0.000 2.093 209 Q HA 0.330 4.670 4.340 0.000 0.000 0.217 209 Q C 0.717 176.736 176.000 0.031 0.000 0.785 209 Q CA 0.123 55.927 55.803 0.000 0.000 1.038 209 Q CB 1.145 29.872 28.738 -0.018 0.000 1.190 209 Q HN 0.651 nan 8.270 nan 0.000 0.468 210 G N 1.496 110.325 108.800 0.048 0.000 2.143 210 G HA2 -0.267 3.693 3.960 0.000 0.000 0.248 210 G HA3 -0.267 3.693 3.960 0.000 0.000 0.248 210 G C -0.047 174.898 174.900 0.074 0.000 0.991 210 G CA 0.133 45.271 45.100 0.062 0.000 0.689 210 G HN 0.242 nan 8.290 nan 0.000 0.522 211 L N -0.162 121.111 121.223 0.082 0.000 2.334 211 L HA 0.628 4.968 4.340 0.000 0.000 0.275 211 L C 1.019 177.969 176.870 0.135 0.000 1.036 211 L CA -1.087 53.834 54.840 0.135 0.000 0.807 211 L CB 1.201 43.372 42.059 0.186 0.000 1.231 211 L HN 0.052 nan 8.230 nan 0.000 0.438 212 R N 1.839 122.429 120.500 0.150 0.000 2.349 212 R HA 0.756 5.096 4.340 0.000 0.000 0.299 212 R C -0.682 175.718 176.300 0.167 0.000 1.027 212 R CA -0.471 55.704 56.100 0.124 0.000 0.958 212 R CB 1.536 31.885 30.300 0.081 0.000 1.047 212 R HN 0.727 nan 8.270 nan 0.000 0.468 213 A N 1.415 124.309 122.820 0.123 0.000 2.486 213 A HA 0.770 5.090 4.320 0.000 0.000 0.300 213 A C -0.734 176.895 177.584 0.075 0.000 1.048 213 A CA -0.606 51.505 52.037 0.123 0.000 0.696 213 A CB 2.160 21.213 19.000 0.090 0.000 1.278 213 A HN 0.769 nan 8.150 nan 0.000 0.405 214 G N -0.341 108.499 108.800 0.067 0.000 2.658 214 G HA2 0.726 4.686 3.960 0.000 0.000 0.292 214 G HA3 0.726 4.686 3.960 0.000 0.000 0.292 214 G C -1.145 173.777 174.900 0.037 0.000 1.320 214 G CA -0.592 44.531 45.100 0.038 0.000 0.933 214 G HN 1.292 nan 8.290 nan 0.000 0.476 215 M N 1.153 120.767 119.600 0.024 0.000 2.206 215 M HA 0.638 5.118 4.480 0.000 0.000 0.272 215 M C -1.901 174.409 176.300 0.016 0.000 1.012 215 M CA -0.722 54.591 55.300 0.021 0.000 0.986 215 M CB 1.748 34.358 32.600 0.016 0.000 1.740 215 M HN 0.752 nan 8.290 nan 0.000 0.472 216 V N 4.111 124.036 119.914 0.018 0.000 2.876 216 V HA 1.063 5.183 4.120 0.000 0.000 0.312 216 V C -1.573 174.533 176.094 0.020 0.000 1.085 216 V CA 0.184 62.495 62.300 0.018 0.000 0.945 216 V CB 1.973 33.806 31.823 0.017 0.000 1.017 216 V HN 1.240 nan 8.190 nan 0.000 0.428 217 A N 3.566 126.398 122.820 0.021 0.000 2.572 217 A HA 0.889 5.209 4.320 0.000 0.000 0.295 217 A C -0.257 177.340 177.584 0.021 0.000 1.072 217 A CA -0.165 51.885 52.037 0.021 0.000 0.691 217 A CB 1.809 20.820 19.000 0.019 0.000 1.291 217 A HN 1.618 nan 8.150 nan 0.000 0.404 218 G N 0.154 108.966 108.800 0.021 0.000 2.338 218 G HA2 0.516 4.476 3.960 0.000 0.000 0.298 218 G HA3 0.516 4.476 3.960 0.000 0.000 0.298 218 G C -0.387 174.519 174.900 0.010 0.000 1.140 218 G CA -0.322 44.787 45.100 0.015 0.000 0.860 218 G HN 0.919 nan 8.290 nan 0.000 0.470 219 V N 4.035 123.950 119.914 0.002 0.000 2.446 219 V HA 0.054 4.174 4.120 0.000 0.000 0.276 219 V C 1.410 177.504 176.094 0.001 0.000 1.030 219 V CA 0.259 62.558 62.300 -0.001 0.000 1.033 219 V CB 0.474 32.290 31.823 -0.012 0.000 0.993 219 V HN 0.767 nan 8.190 nan 0.000 0.477 220 I N 3.402 123.979 120.570 0.012 0.000 4.057 220 I HA 0.519 4.689 4.170 0.000 0.000 0.334 220 I C 0.254 176.383 176.117 0.020 0.000 1.308 220 I CA 0.305 61.615 61.300 0.016 0.000 1.125 220 I CB 0.987 39.002 38.000 0.026 0.000 1.034 220 I HN 0.432 nan 8.210 nan 0.000 0.401 221 V N 1.065 120.989 119.914 0.017 0.000 3.204 221 V HA 0.481 4.601 4.120 0.000 0.000 0.298 221 V C -1.903 174.192 176.094 0.002 0.000 1.328 221 V CA -0.621 61.688 62.300 0.016 0.000 1.035 221 V CB 2.423 34.264 31.823 0.029 0.000 1.095 221 V HN 0.362 nan 8.190 nan 0.000 0.442 222 N N 3.547 122.246 118.700 -0.001 0.000 2.442 222 N HA 0.411 5.151 4.740 0.000 0.000 0.274 222 N C 0.317 175.830 175.510 0.004 0.000 1.002 222 N CA -0.611 52.432 53.050 -0.011 0.000 0.910 222 N CB 1.864 40.335 38.487 -0.027 0.000 1.244 222 N HN 0.628 nan 8.380 nan 0.000 0.492 223 R N 1.247 121.756 120.500 0.015 0.000 2.346 223 R HA -0.008 4.332 4.340 0.000 0.000 0.199 223 R C 1.134 177.453 176.300 0.033 0.000 1.015 223 R CA 0.676 56.796 56.100 0.033 0.000 1.058 223 R CB -0.493 29.849 30.300 0.070 0.000 0.921 223 R HN 0.704 nan 8.270 nan 0.000 0.475 224 T N -4.611 109.953 114.554 0.017 0.000 2.955 224 T HA 0.148 4.498 4.350 0.000 0.000 0.251 224 T C 0.885 175.592 174.700 0.012 0.000 1.002 224 T CA -0.254 61.856 62.100 0.016 0.000 0.970 224 T CB 0.658 69.532 68.868 0.009 0.000 1.091 224 T HN 0.043 nan 8.240 nan 0.000 0.495 231 A N 2.265 125.090 122.820 0.008 0.000 2.119 231 A HA -0.042 4.278 4.320 0.000 0.000 0.217 231 A C 1.581 179.168 177.584 0.004 0.000 1.153 231 A CA 1.459 53.499 52.037 0.006 0.000 0.692 231 A CB -0.273 18.730 19.000 0.004 0.000 0.799 231 A HN 0.781 nan 8.150 nan 0.000 0.458 232 E N -0.481 119.722 120.200 0.005 0.000 2.086 232 E HA -0.104 4.246 4.350 0.000 0.000 0.190 232 E C 1.721 178.325 176.600 0.007 0.000 0.975 232 E CA 1.324 57.726 56.400 0.004 0.000 0.813 232 E CB -0.058 29.645 29.700 0.005 0.000 0.768 232 E HN 0.490 nan 8.360 nan 0.000 0.457 233 T N 1.428 115.987 114.554 0.007 0.000 2.788 233 T HA -0.151 4.199 4.350 0.000 0.000 0.268 233 T C 1.846 176.552 174.700 0.009 0.000 1.044 233 T CA 1.445 63.550 62.100 0.008 0.000 1.139 233 T CB -0.161 68.710 68.868 0.004 0.000 0.867 233 T HN 0.225 nan 8.240 nan 0.000 0.454 234 M N 1.089 120.694 119.600 0.008 0.000 2.260 234 M HA -0.154 4.326 4.480 0.000 0.000 0.261 234 M C 2.845 179.150 176.300 0.007 0.000 1.066 234 M CA 1.916 57.220 55.300 0.008 0.000 1.082 234 M CB -0.507 32.097 32.600 0.006 0.000 1.388 234 M HN 0.394 nan 8.290 nan 0.000 0.419 235 K N 0.165 120.569 120.400 0.006 0.000 2.137 235 K HA -0.103 4.217 4.320 0.000 0.000 0.202 235 K C 1.573 178.182 176.600 0.015 0.000 1.052 235 K CA 1.333 57.623 56.287 0.005 0.000 0.961 235 K CB -0.822 31.678 32.500 -0.000 0.000 0.741 235 K HN 0.564 nan 8.250 nan 0.000 0.452 236 Q N 0.105 119.920 119.800 0.024 0.000 2.083 236 Q HA -0.117 4.223 4.340 0.000 0.000 0.198 236 Q C 2.112 178.159 176.000 0.077 0.000 0.969 236 Q CA 1.964 57.795 55.803 0.047 0.000 0.838 236 Q CB -0.204 28.562 28.738 0.046 0.000 0.900 236 Q HN 0.564 nan 8.270 nan 0.000 0.436 237 T N 0.915 115.497 114.554 0.047 0.000 2.708 237 T HA -0.199 4.151 4.350 0.000 0.000 0.266 237 T C 1.506 176.246 174.700 0.067 0.000 1.037 237 T CA 1.469 63.595 62.100 0.044 0.000 1.146 237 T CB -0.282 68.590 68.868 0.008 0.000 0.865 237 T HN 0.428 nan 8.240 nan 0.000 0.435 238 E N 0.806 121.029 120.200 0.039 0.000 2.049 238 E HA -0.180 4.170 4.350 0.000 0.000 0.198 238 E C 2.379 178.999 176.600 0.033 0.000 1.007 238 E CA 1.541 57.957 56.400 0.027 0.000 0.809 238 E CB -0.112 29.592 29.700 0.007 0.000 0.749 238 E HN 0.364 nan 8.360 nan 0.000 0.450 239 S N -0.288 115.431 115.700 0.032 0.000 2.382 239 S HA -0.179 4.291 4.470 0.000 0.000 0.228 239 S C 1.751 176.362 174.600 0.018 0.000 1.027 239 S CA 0.812 59.018 58.200 0.011 0.000 0.991 239 S CB -0.422 62.777 63.200 -0.001 0.000 0.823 239 S HN 0.388 nan 8.310 nan 0.000 0.469 240 H N 1.175 120.235 119.070 -0.016 0.000 2.353 240 H HA -0.023 4.533 4.556 0.000 0.000 0.300 240 H C 2.373 177.692 175.328 -0.015 0.000 1.090 240 H CA 1.625 57.665 56.048 -0.014 0.000 1.327 240 H CB -0.304 29.451 29.762 -0.011 0.000 1.383 240 H HN 0.427 nan 8.280 nan 0.000 0.508 241 A N 0.154 123.053 122.820 0.132 0.000 1.929 241 A HA -0.065 4.255 4.320 0.000 0.000 0.216 241 A C 2.826 180.428 177.584 0.030 0.000 1.176 241 A CA 1.190 53.271 52.037 0.073 0.000 0.628 241 A CB -0.681 18.349 19.000 0.051 0.000 0.816 241 A HN 0.243 nan 8.150 nan 0.000 0.444 242 V N 0.399 120.320 119.914 0.012 0.000 2.343 242 V HA -0.245 3.875 4.120 0.000 0.000 0.247 242 V C 3.190 179.269 176.094 -0.025 0.000 1.051 242 V CA 2.643 64.935 62.300 -0.012 0.000 1.036 242 V CB -1.167 30.640 31.823 -0.026 0.000 0.654 242 V HN 0.723 nan 8.190 nan 0.000 0.451 243 K N -0.069 120.307 120.400 -0.040 0.000 2.097 243 K HA -0.113 4.207 4.320 0.000 0.000 0.206 243 K C 1.928 178.502 176.600 -0.042 0.000 1.049 243 K CA 1.899 58.151 56.287 -0.058 0.000 0.933 243 K CB -0.825 31.613 32.500 -0.105 0.000 0.717 243 K HN 0.545 nan 8.250 nan 0.000 0.442 244 I N 0.058 120.614 120.570 -0.024 0.000 2.226 244 I HA -0.202 3.968 4.170 0.000 0.000 0.245 244 I C 2.458 178.569 176.117 -0.010 0.000 1.100 244 I CA 1.133 62.428 61.300 -0.008 0.000 1.374 244 I CB -0.047 37.966 38.000 0.021 0.000 1.057 244 I HN 0.221 nan 8.210 nan 0.000 0.413 245 V N 0.232 120.142 119.914 -0.006 0.000 2.548 245 V HA -0.167 3.953 4.120 0.000 0.000 0.249 245 V C 2.311 178.398 176.094 -0.012 0.000 1.055 245 V CA 1.459 63.756 62.300 -0.005 0.000 1.065 245 V CB 0.217 32.041 31.823 0.002 0.000 0.681 245 V HN 0.209 nan 8.190 nan 0.000 0.462 246 V N 0.150 120.053 119.914 -0.018 0.000 2.307 246 V HA -0.193 3.927 4.120 0.000 0.000 0.245 246 V C 2.527 178.608 176.094 -0.023 0.000 1.045 246 V CA 2.220 64.507 62.300 -0.021 0.000 1.024 246 V CB -0.694 31.113 31.823 -0.027 0.000 0.651 246 V HN 0.662 nan 8.190 nan 0.000 0.449 247 E N 0.952 121.137 120.200 -0.025 0.000 2.110 247 E HA -0.182 4.168 4.350 0.000 0.000 0.193 247 E C 2.082 178.667 176.600 -0.025 0.000 0.988 247 E CA 1.696 58.080 56.400 -0.026 0.000 0.804 247 E CB -0.457 29.226 29.700 -0.029 0.000 0.745 247 E HN 0.514 nan 8.360 nan 0.000 0.458 248 A N 0.792 123.598 122.820 -0.023 0.000 1.898 248 A HA 0.008 4.328 4.320 0.000 0.000 0.216 248 A C 2.473 180.041 177.584 -0.026 0.000 1.181 248 A CA 1.952 53.974 52.037 -0.026 0.000 0.620 248 A CB -1.076 17.910 19.000 -0.023 0.000 0.819 248 A HN 0.387 nan 8.150 nan 0.000 0.442 249 A N 0.213 123.020 122.820 -0.022 0.000 1.917 249 A HA -0.242 4.078 4.320 0.000 0.000 0.219 249 A C 2.204 179.773 177.584 -0.024 0.000 1.182 249 A CA 1.754 53.777 52.037 -0.023 0.000 0.633 249 A CB -0.551 18.436 19.000 -0.021 0.000 0.819 249 A HN 0.582 nan 8.150 nan 0.000 0.448 250 R N -0.805 119.682 120.500 -0.022 0.000 2.152 250 R HA -0.078 4.262 4.340 0.000 0.000 0.232 250 R C 1.984 178.271 176.300 -0.021 0.000 1.117 250 R CA 1.385 57.473 56.100 -0.020 0.000 0.981 250 R CB -0.233 30.055 30.300 -0.019 0.000 0.870 250 R HN 0.519 nan 8.270 nan 0.000 0.451 251 R N 0.107 120.592 120.500 -0.025 0.000 2.297 251 R HA 0.107 4.447 4.340 0.000 0.000 0.197 251 R C 1.273 177.557 176.300 -0.027 0.000 0.943 251 R CA 0.418 56.502 56.100 -0.026 0.000 1.038 251 R CB 0.280 30.560 30.300 -0.033 0.000 0.957 251 R HN 0.179 nan 8.270 nan 0.000 0.484 252 L N 0.405 121.613 121.223 -0.026 0.000 2.766 252 L HA 0.242 4.582 4.340 0.000 0.000 0.242 252 L C 0.414 177.270 176.870 -0.024 0.000 1.136 252 L CA -0.193 54.632 54.840 -0.025 0.000 0.933 252 L CB 0.293 42.335 42.059 -0.028 0.000 1.241 252 L HN 0.027 nan 8.230 nan 0.000 0.522 253 L N 0.000 121.210 121.223 -0.022 0.000 2.949 253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 253 L CA 0.000 54.827 54.840 -0.021 0.000 0.813 253 L CB 0.000 42.048 42.059 -0.019 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502