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 3fgp_1_A DATA FIRST_RESID 3 DATA SEQUENCE RYDSLLQALG NTPLVGLQRL SPRWDDGRDG PHVRLWAKLE DRNPTGSIXD DATA SEQUENCE RPAVRMIEQA EADGLLRPGA TILEPTSGNT GISLAMAARL KGYRLICVMP DATA SEQUENCE ENTSVERRQL LELYGAQIIF SAAEGGSNTA VATAKELAAT NPSWVMLYQY DATA SEQUENCE GNPANTDSHY CGTGPELLAD LPEITHFVAG LGTTGTLMGT GRFLREHVAN DATA SEQUENCE VKIVAAEPRY GEGVYALRNM DEGFVPELYD PEILTARYSV GAVDAVRRTR DATA SEQUENCE ELVHTEGIFA GISTGAVLHA ALGVGAGALA AGERADIALV VADAGWKYLS DATA SEQUENCE TGAYAGSLDD AE 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 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 175.962 176.300 -0.563 0.000 0.893 3 R CA 0.000 55.853 56.100 -0.412 0.000 0.921 3 R CB 0.000 29.957 30.300 -0.572 0.000 0.687 4 Y N 0.909 121.209 120.300 0.000 0.000 2.409 4 Y HA 0.409 4.959 4.550 0.000 0.000 0.343 4 Y C 0.105 176.005 175.900 -0.001 0.000 0.973 4 Y CA -1.107 56.993 58.100 -0.000 0.000 1.064 4 Y CB 2.272 40.733 38.460 0.001 0.000 1.207 4 Y HN -0.133 nan 8.280 nan 0.000 0.452 5 D N 0.397 120.894 120.400 0.161 0.000 2.348 5 D HA 0.041 4.678 4.640 -0.006 0.000 0.211 5 D C 0.019 176.365 176.300 0.076 0.000 0.998 5 D CA 0.737 54.789 54.000 0.087 0.000 0.873 5 D CB 0.574 41.408 40.800 0.057 0.000 0.925 5 D HN 0.255 nan 8.370 nan 0.000 0.524 6 S N -0.775 114.982 115.700 0.094 0.000 2.535 6 S HA 0.182 4.648 4.470 -0.006 0.000 0.272 6 S C 0.232 174.836 174.600 0.007 0.000 1.149 6 S CA -0.783 57.442 58.200 0.042 0.000 0.888 6 S CB 0.987 64.200 63.200 0.023 0.000 1.110 6 S HN -0.065 nan 8.310 nan 0.000 0.463 7 L N 4.567 125.783 121.223 -0.013 0.000 2.081 7 L HA 0.033 4.369 4.340 -0.006 0.000 0.212 7 L C 1.904 178.706 176.870 -0.114 0.000 1.080 7 L CA 1.943 56.748 54.840 -0.057 0.000 0.754 7 L CB -0.732 41.316 42.059 -0.020 0.000 0.893 7 L HN 0.861 nan 8.230 nan 0.000 0.433 8 L N -1.293 119.883 121.223 -0.077 0.000 2.191 8 L HA -0.227 4.109 4.340 -0.006 0.000 0.212 8 L C 2.500 179.293 176.870 -0.129 0.000 1.103 8 L CA 1.013 55.802 54.840 -0.085 0.000 0.769 8 L CB -0.498 41.535 42.059 -0.043 0.000 0.908 8 L HN 0.417 nan 8.230 nan 0.000 0.438 9 Q N -0.062 119.645 119.800 -0.155 0.000 2.224 9 Q HA -0.054 4.282 4.340 -0.006 0.000 0.203 9 Q C 1.475 177.153 176.000 -0.536 0.000 0.970 9 Q CA 1.047 56.729 55.803 -0.202 0.000 0.865 9 Q CB -0.070 28.675 28.738 0.012 0.000 0.922 9 Q HN 0.489 nan 8.270 nan 0.000 0.445 10 A N 1.140 123.518 122.820 -0.736 0.000 3.019 10 A HA 0.214 4.530 4.320 -0.006 0.000 0.262 10 A C -0.216 177.169 177.584 -0.332 0.000 1.509 10 A CA -0.034 51.520 52.037 -0.806 0.000 1.159 10 A CB -0.169 18.420 19.000 -0.685 0.000 1.042 10 A HN 0.196 nan 8.150 nan 0.000 0.641 11 L N -0.116 120.965 121.223 -0.238 0.000 2.354 11 L HA 0.725 5.061 4.340 -0.006 0.000 0.269 11 L C 0.568 177.380 176.870 -0.096 0.000 1.005 11 L CA 1.073 55.833 54.840 -0.133 0.000 0.819 11 L CB 1.131 43.121 42.059 -0.115 0.000 1.311 11 L HN 0.917 nan 8.230 nan 0.000 0.423 12 G N 4.152 112.914 108.800 -0.064 0.000 2.645 12 G HA2 -0.313 3.643 3.960 -0.006 0.000 0.246 12 G HA3 -0.313 3.643 3.960 -0.006 0.000 0.246 12 G C 0.134 175.017 174.900 -0.028 0.000 1.322 12 G CA 0.038 45.110 45.100 -0.046 0.000 0.898 12 G HN 1.069 nan 8.290 nan 0.000 0.573 13 N N -0.144 118.542 118.700 -0.022 0.000 2.716 13 N HA -0.204 4.533 4.740 -0.006 0.000 0.250 13 N C 0.832 176.350 175.510 0.013 0.000 1.033 13 N CA 2.059 55.106 53.050 -0.004 0.000 0.727 13 N CB -1.736 36.759 38.487 0.013 0.000 0.950 13 N HN 1.705 nan 8.380 nan 0.000 0.541 14 T N -2.149 112.414 114.554 0.015 0.000 2.899 14 T HA 0.452 4.798 4.350 -0.006 0.000 0.295 14 T C -2.294 172.433 174.700 0.045 0.000 1.033 14 T CA -1.397 60.724 62.100 0.034 0.000 1.084 14 T CB 1.481 70.374 68.868 0.042 0.000 0.979 14 T HN -0.110 nan 8.240 nan 0.000 0.532 15 P HA 0.276 nan 4.420 nan 0.000 0.268 15 P C -0.946 176.411 177.300 0.095 0.000 1.204 15 P CA -0.517 62.627 63.100 0.073 0.000 0.768 15 P CB 0.284 32.029 31.700 0.076 0.000 0.842 16 L N 5.521 126.811 121.223 0.113 0.000 2.298 16 L HA 0.480 4.816 4.340 -0.006 0.000 0.284 16 L C -0.780 176.253 176.870 0.271 0.000 1.013 16 L CA -0.625 54.319 54.840 0.174 0.000 0.824 16 L CB 1.278 43.408 42.059 0.119 0.000 1.221 16 L HN 0.184 nan 8.230 nan 0.000 0.418 17 V N 2.484 122.572 119.914 0.289 0.000 2.444 17 V HA 0.886 5.002 4.120 -0.006 0.000 0.294 17 V C 0.443 176.669 176.094 0.219 0.000 1.022 17 V CA -0.291 62.149 62.300 0.234 0.000 0.850 17 V CB 1.036 32.920 31.823 0.102 0.000 0.992 17 V HN 0.839 nan 8.190 nan 0.000 0.426 18 G N 4.465 113.319 108.800 0.090 0.000 2.406 18 G HA2 0.497 4.453 3.960 -0.006 0.000 0.251 18 G HA3 0.497 4.453 3.960 -0.006 0.000 0.251 18 G C -0.296 174.280 174.900 -0.539 0.000 1.271 18 G CA -0.690 44.130 45.100 -0.466 0.000 0.859 18 G HN 0.925 nan 8.290 nan 0.000 0.540 19 L N 2.922 123.866 121.223 -0.463 0.000 2.407 19 L HA 0.197 4.533 4.340 -0.006 0.000 0.261 19 L C 1.552 178.134 176.870 -0.480 0.000 1.108 19 L CA -0.317 54.310 54.840 -0.355 0.000 0.995 19 L CB 0.825 42.796 42.059 -0.147 0.000 1.349 19 L HN 0.686 nan 8.230 nan 0.000 0.423 20 Q N 0.688 120.004 119.800 -0.807 0.000 2.167 20 Q HA -0.128 4.208 4.340 -0.006 0.000 0.202 20 Q C 1.793 177.599 176.000 -0.324 0.000 0.970 20 Q CA 1.427 56.693 55.803 -0.894 0.000 0.855 20 Q CB 0.182 28.281 28.738 -1.064 0.000 0.911 20 Q HN 0.590 nan 8.270 nan 0.000 0.438 21 R N -0.187 120.164 120.500 -0.249 0.000 2.066 21 R HA -0.017 4.319 4.340 -0.006 0.000 0.224 21 R C 2.053 178.309 176.300 -0.075 0.000 1.122 21 R CA 0.535 56.554 56.100 -0.135 0.000 0.974 21 R CB -0.125 30.093 30.300 -0.136 0.000 0.871 21 R HN 0.106 nan 8.270 nan 0.000 0.435 22 L N 1.025 122.201 121.223 -0.078 0.000 2.313 22 L HA 0.122 4.458 4.340 -0.006 0.000 0.214 22 L C 0.227 177.090 176.870 -0.013 0.000 1.119 22 L CA 1.007 55.825 54.840 -0.037 0.000 0.809 22 L CB -0.030 42.007 42.059 -0.036 0.000 0.933 22 L HN -0.098 nan 8.230 nan 0.000 0.449 23 S N 1.124 116.827 115.700 0.006 0.000 2.552 23 S HA 0.025 4.491 4.470 -0.006 0.000 0.289 23 S C -1.283 173.348 174.600 0.051 0.000 1.304 23 S CA -0.691 57.545 58.200 0.059 0.000 1.063 23 S CB 0.697 64.014 63.200 0.195 0.000 0.848 23 S HN 0.190 nan 8.310 nan 0.000 0.499 24 P HA -0.141 nan 4.420 nan 0.000 0.217 24 P C 0.312 177.639 177.300 0.044 0.000 1.162 24 P CA 1.287 64.400 63.100 0.023 0.000 0.901 24 P CB 0.238 31.942 31.700 0.006 0.000 0.793 25 R N -1.964 118.575 120.500 0.064 0.000 2.631 25 R HA 0.065 4.401 4.340 -0.006 0.000 0.289 25 R C 0.432 176.794 176.300 0.102 0.000 1.303 25 R CA -0.514 55.635 56.100 0.082 0.000 0.989 25 R CB -0.058 30.275 30.300 0.056 0.000 1.208 25 R HN 0.097 nan 8.270 nan 0.000 0.461 26 W N 3.990 125.265 121.300 -0.042 0.000 2.381 26 W HA -0.032 4.623 4.660 -0.007 0.000 0.301 26 W C -0.654 175.840 176.519 -0.041 0.000 1.205 26 W CA 1.350 58.638 57.345 -0.095 0.000 1.285 26 W CB 0.476 29.855 29.460 -0.135 0.000 1.133 26 W HN 0.450 nan 8.180 nan 0.000 0.521 27 D N 1.662 122.109 120.400 0.078 0.000 2.233 27 D HA 0.086 4.722 4.640 -0.006 0.000 0.240 27 D C -0.490 175.841 176.300 0.052 0.000 1.074 27 D CA -0.057 53.971 54.000 0.046 0.000 0.838 27 D CB 0.990 41.859 40.800 0.116 0.000 1.124 27 D HN -0.059 nan 8.370 nan 0.000 0.475 28 D N 1.240 121.678 120.400 0.062 0.000 2.488 28 D HA 0.293 4.930 4.640 -0.006 0.000 0.238 28 D C 0.591 176.912 176.300 0.034 0.000 1.138 28 D CA 0.604 54.634 54.000 0.051 0.000 0.873 28 D CB 1.478 42.308 40.800 0.049 0.000 1.183 28 D HN 0.420 nan 8.370 nan 0.000 0.458 29 G N 0.937 109.749 108.800 0.020 0.000 3.022 29 G HA2 0.208 4.164 3.960 -0.006 0.000 0.284 29 G HA3 0.208 4.164 3.960 -0.006 0.000 0.284 29 G C 0.611 175.516 174.900 0.008 0.000 1.375 29 G CA -0.477 44.634 45.100 0.019 0.000 0.902 29 G HN 0.206 nan 8.290 nan 0.000 0.538 30 R N -0.160 120.345 120.500 0.009 0.000 2.236 30 R HA 0.053 4.389 4.340 -0.006 0.000 0.208 30 R C 1.219 177.521 176.300 0.002 0.000 1.036 30 R CA 0.769 56.871 56.100 0.004 0.000 1.001 30 R CB -0.338 29.966 30.300 0.006 0.000 0.896 30 R HN 0.538 nan 8.270 nan 0.000 0.464 31 D N -0.024 120.379 120.400 0.005 0.000 2.310 31 D HA 0.081 4.717 4.640 -0.006 0.000 0.212 31 D C 0.904 177.203 176.300 -0.002 0.000 0.965 31 D CA 1.254 55.256 54.000 0.004 0.000 0.879 31 D CB 0.245 41.049 40.800 0.008 0.000 0.921 31 D HN 0.374 nan 8.370 nan 0.000 0.510 32 G N -0.601 108.195 108.800 -0.006 0.000 2.361 32 G HA2 0.055 4.012 3.960 -0.006 0.000 0.331 32 G HA3 0.055 4.012 3.960 -0.006 0.000 0.331 32 G C -2.946 171.936 174.900 -0.030 0.000 1.324 32 G CA -1.113 43.976 45.100 -0.018 0.000 0.984 32 G HN -0.157 nan 8.290 nan 0.000 0.586 33 P HA 0.318 nan 4.420 nan 0.000 0.274 33 P C -0.105 177.130 177.300 -0.109 0.000 1.237 33 P CA -0.049 62.975 63.100 -0.126 0.000 0.793 33 P CB 0.202 31.794 31.700 -0.180 0.000 0.977 34 H N -0.999 118.032 119.070 -0.065 0.000 2.871 34 H HA 0.321 4.874 4.556 -0.006 0.000 0.355 34 H C -0.644 174.638 175.328 -0.076 0.000 1.092 34 H CA -0.573 55.413 56.048 -0.104 0.000 1.420 34 H CB -0.176 29.454 29.762 -0.220 0.000 1.400 34 H HN 0.034 nan 8.280 nan 0.000 0.604 35 V N 4.690 124.681 119.914 0.130 0.000 2.340 35 V HA 0.342 4.458 4.120 -0.006 0.000 0.277 35 V C -0.046 176.084 176.094 0.058 0.000 1.017 35 V CA -0.648 61.708 62.300 0.093 0.000 0.820 35 V CB 0.385 32.228 31.823 0.032 0.000 1.028 35 V HN 0.787 nan 8.190 nan 0.000 0.436 36 R N 3.754 124.284 120.500 0.050 0.000 2.514 36 R HA 0.716 5.052 4.340 -0.006 0.000 0.301 36 R C -1.399 174.905 176.300 0.006 0.000 0.962 36 R CA -0.915 55.117 56.100 -0.113 0.000 0.882 36 R CB 2.111 32.081 30.300 -0.549 0.000 1.143 36 R HN 0.376 nan 8.270 nan 0.000 0.452 37 L N 2.657 123.872 121.223 -0.013 0.000 2.307 37 L HA 0.438 4.774 4.340 -0.006 0.000 0.284 37 L C -1.188 175.657 176.870 -0.041 0.000 1.023 37 L CA -0.333 54.530 54.840 0.038 0.000 0.810 37 L CB 0.986 43.060 42.059 0.025 0.000 1.231 37 L HN 0.552 nan 8.230 nan 0.000 0.423 38 W N 2.948 124.339 121.300 0.152 0.000 2.715 38 W HA 0.738 5.394 4.660 -0.006 0.000 0.331 38 W C -0.389 176.193 176.519 0.105 0.000 1.031 38 W CA -0.726 56.709 57.345 0.150 0.000 1.237 38 W CB 1.727 31.278 29.460 0.152 0.000 1.378 38 W HN 0.605 nan 8.180 nan 0.000 0.454 39 A N 3.386 126.380 122.820 0.289 0.000 2.260 39 A HA 0.592 4.908 4.320 -0.006 0.000 0.308 39 A C -0.477 177.219 177.584 0.187 0.000 1.254 39 A CA -0.777 51.370 52.037 0.184 0.000 0.874 39 A CB 0.637 19.701 19.000 0.107 0.000 1.153 39 A HN 0.411 nan 8.150 nan 0.000 0.527 40 K N 3.308 123.811 120.400 0.172 0.000 2.263 40 K HA 0.386 4.702 4.320 -0.006 0.000 0.282 40 K C -0.834 175.835 176.600 0.116 0.000 1.089 40 K CA -0.005 56.370 56.287 0.148 0.000 0.907 40 K CB -0.116 32.487 32.500 0.172 0.000 1.148 40 K HN 0.611 nan 8.250 nan 0.000 0.470 41 L N 5.359 126.642 121.223 0.100 0.000 2.387 41 L HA 0.187 4.523 4.340 -0.006 0.000 0.267 41 L C 0.704 177.619 176.870 0.075 0.000 1.197 41 L CA -0.284 54.607 54.840 0.084 0.000 1.070 41 L CB 0.423 42.530 42.059 0.080 0.000 1.349 41 L HN 0.607 nan 8.230 nan 0.000 0.422 42 E N 1.162 121.409 120.200 0.077 0.000 2.511 42 E HA -0.128 4.219 4.350 -0.006 0.000 0.196 42 E C 1.299 177.936 176.600 0.062 0.000 1.066 42 E CA 0.370 56.813 56.400 0.071 0.000 0.871 42 E CB 0.178 29.929 29.700 0.085 0.000 0.863 42 E HN 0.679 nan 8.360 nan 0.000 0.520 43 D N 0.268 120.709 120.400 0.067 0.000 2.348 43 D HA -0.145 4.492 4.640 -0.006 0.000 0.216 43 D C 0.950 177.292 176.300 0.070 0.000 0.970 43 D CA 0.237 54.280 54.000 0.072 0.000 0.889 43 D CB -0.075 40.775 40.800 0.083 0.000 0.912 43 D HN -0.015 nan 8.370 nan 0.000 0.524 44 R N 0.827 121.364 120.500 0.061 0.000 2.423 44 R HA 0.189 4.525 4.340 -0.006 0.000 0.248 44 R C 0.000 176.317 176.300 0.028 0.000 1.019 44 R CA -0.238 55.893 56.100 0.052 0.000 1.119 44 R CB -0.597 29.735 30.300 0.055 0.000 1.176 44 R HN 0.184 nan 8.270 nan 0.000 0.526 45 N N 0.727 119.440 118.700 0.022 0.000 2.489 45 N HA 0.181 4.917 4.740 -0.006 0.000 0.284 45 N C -1.747 173.761 175.510 -0.004 0.000 1.158 45 N CA -2.027 51.020 53.050 -0.004 0.000 0.965 45 N CB 1.322 39.805 38.487 -0.007 0.000 1.195 45 N HN -0.252 nan 8.380 nan 0.000 0.506 46 P HA -0.185 nan 4.420 nan 0.000 0.219 46 P C 0.950 178.263 177.300 0.021 0.000 1.158 46 P CA 2.314 65.407 63.100 -0.011 0.000 0.895 46 P CB 0.046 31.726 31.700 -0.033 0.000 0.792 47 T N -6.234 108.314 114.554 -0.011 0.000 3.105 47 T HA 0.438 4.784 4.350 -0.006 0.000 0.253 47 T C 1.223 175.930 174.700 0.012 0.000 1.047 47 T CA 0.245 62.338 62.100 -0.012 0.000 0.944 47 T CB -0.523 68.234 68.868 -0.185 0.000 1.016 47 T HN 0.289 nan 8.240 nan 0.000 0.544 48 G N 0.974 109.790 108.800 0.027 0.000 2.132 48 G HA2 -0.128 3.828 3.960 -0.006 0.000 0.234 48 G HA3 -0.128 3.828 3.960 -0.006 0.000 0.234 48 G C 0.076 175.004 174.900 0.046 0.000 0.989 48 G CA 0.228 45.359 45.100 0.052 0.000 0.676 48 G HN 1.567 nan 8.290 nan 0.000 0.522 49 S N -1.417 114.297 115.700 0.024 0.000 2.607 49 S HA 0.775 5.241 4.470 -0.006 0.000 0.273 49 S C 0.198 174.817 174.600 0.031 0.000 1.148 49 S CA -0.238 57.981 58.200 0.032 0.000 0.833 49 S CB 2.347 65.562 63.200 0.025 0.000 1.130 49 S HN 1.294 nan 8.310 nan 0.000 0.470 53 R N 1.219 121.664 120.500 -0.091 0.000 2.075 53 R HA -0.023 4.313 4.340 -0.006 0.000 0.230 53 R C -0.853 175.340 176.300 -0.179 0.000 1.140 53 R CA 1.974 57.982 56.100 -0.154 0.000 0.928 53 R CB -1.126 29.034 30.300 -0.234 0.000 0.834 53 R HN 0.245 nan 8.270 nan 0.000 0.429 54 P HA -0.103 nan 4.420 nan 0.000 0.218 54 P C 0.968 178.205 177.300 -0.104 0.000 1.149 54 P CA 1.686 64.701 63.100 -0.143 0.000 0.817 54 P CB 0.003 31.652 31.700 -0.084 0.000 0.785 55 A N 0.319 123.082 122.820 -0.096 0.000 1.865 55 A HA -0.144 4.172 4.320 -0.006 0.000 0.217 55 A C 2.510 180.046 177.584 -0.080 0.000 1.191 55 A CA 2.158 54.141 52.037 -0.090 0.000 0.623 55 A CB -1.711 17.234 19.000 -0.092 0.000 0.826 55 A HN 0.056 nan 8.150 nan 0.000 0.444 56 V N -0.135 119.732 119.914 -0.077 0.000 2.343 56 V HA -0.254 3.862 4.120 -0.006 0.000 0.247 56 V C 2.681 178.739 176.094 -0.060 0.000 1.051 56 V CA 2.405 64.668 62.300 -0.061 0.000 1.036 56 V CB -0.784 31.002 31.823 -0.062 0.000 0.654 56 V HN 0.655 nan 8.190 nan 0.000 0.451 57 R N -0.726 119.729 120.500 -0.075 0.000 2.090 57 R HA -0.039 4.297 4.340 -0.006 0.000 0.228 57 R C 2.318 178.582 176.300 -0.060 0.000 1.110 57 R CA 1.267 57.326 56.100 -0.067 0.000 0.973 57 R CB -0.175 30.077 30.300 -0.081 0.000 0.869 57 R HN 0.412 nan 8.270 nan 0.000 0.440 58 M N 0.035 119.594 119.600 -0.069 0.000 2.159 58 M HA -0.162 4.314 4.480 -0.006 0.000 0.263 58 M C 2.059 178.313 176.300 -0.076 0.000 1.063 58 M CA 1.605 56.865 55.300 -0.066 0.000 1.110 58 M CB -0.137 32.419 32.600 -0.073 0.000 1.374 58 M HN 0.192 nan 8.290 nan 0.000 0.411 59 I N -0.050 120.469 120.570 -0.085 0.000 2.163 59 I HA -0.272 3.894 4.170 -0.006 0.000 0.240 59 I C 2.226 178.296 176.117 -0.077 0.000 1.081 59 I CA 1.391 62.624 61.300 -0.112 0.000 1.353 59 I CB -0.517 37.431 38.000 -0.087 0.000 1.054 59 I HN 0.303 nan 8.210 nan 0.000 0.407 60 E N 0.339 120.517 120.200 -0.037 0.000 2.065 60 E HA -0.364 3.982 4.350 -0.006 0.000 0.201 60 E C 2.125 178.712 176.600 -0.021 0.000 1.016 60 E CA 1.896 58.287 56.400 -0.016 0.000 0.818 60 E CB -0.199 29.492 29.700 -0.015 0.000 0.749 60 E HN 0.373 nan 8.360 nan 0.000 0.453 61 Q N 0.552 120.333 119.800 -0.031 0.000 2.050 61 Q HA -0.131 4.205 4.340 -0.006 0.000 0.202 61 Q C 1.981 177.965 176.000 -0.028 0.000 0.980 61 Q CA 1.896 57.684 55.803 -0.025 0.000 0.840 61 Q CB -0.406 28.316 28.738 -0.025 0.000 0.898 61 Q HN 0.272 nan 8.270 nan 0.000 0.424 62 A N 0.364 123.155 122.820 -0.048 0.000 1.940 62 A HA -0.267 4.049 4.320 -0.006 0.000 0.219 62 A C 1.938 179.492 177.584 -0.049 0.000 1.176 62 A CA 1.846 53.847 52.037 -0.059 0.000 0.631 62 A CB -0.658 18.277 19.000 -0.108 0.000 0.814 62 A HN 0.583 nan 8.150 nan 0.000 0.446 63 E N -0.374 119.800 120.200 -0.043 0.000 2.031 63 E HA -0.132 4.214 4.350 -0.006 0.000 0.193 63 E C 2.400 179.007 176.600 0.012 0.000 0.994 63 E CA 1.004 57.406 56.400 0.003 0.000 0.800 63 E CB -0.336 29.389 29.700 0.043 0.000 0.752 63 E HN 0.620 nan 8.360 nan 0.000 0.447 64 A N 1.849 124.672 122.820 0.005 0.000 1.908 64 A HA -0.228 4.088 4.320 -0.006 0.000 0.218 64 A C 1.630 179.217 177.584 0.006 0.000 1.181 64 A CA 1.898 53.939 52.037 0.007 0.000 0.627 64 A CB -0.442 18.559 19.000 0.002 0.000 0.818 64 A HN 0.115 nan 8.150 nan 0.000 0.445 65 D N -1.245 119.155 120.400 0.000 0.000 2.371 65 D HA 0.189 4.825 4.640 -0.006 0.000 0.221 65 D C 1.414 177.717 176.300 0.007 0.000 0.986 65 D CA 1.198 55.199 54.000 0.002 0.000 0.899 65 D CB -0.240 40.560 40.800 -0.001 0.000 0.902 65 D HN 0.687 nan 8.370 nan 0.000 0.530 66 G N 0.402 109.208 108.800 0.009 0.000 2.143 66 G HA2 -0.280 3.676 3.960 -0.006 0.000 0.249 66 G HA3 -0.280 3.676 3.960 -0.006 0.000 0.249 66 G C 0.912 175.822 174.900 0.016 0.000 0.981 66 G CA 0.176 45.286 45.100 0.017 0.000 0.665 66 G HN 0.256 nan 8.290 nan 0.000 0.528 67 L N -0.543 120.682 121.223 0.003 0.000 2.270 67 L HA 0.432 4.768 4.340 -0.006 0.000 0.210 67 L C 1.574 178.439 176.870 -0.008 0.000 1.104 67 L CA 1.023 55.861 54.840 -0.003 0.000 0.804 67 L CB -0.235 41.814 42.059 -0.016 0.000 0.937 67 L HN 0.396 nan 8.230 nan 0.000 0.450 68 L N 1.387 122.598 121.223 -0.020 0.000 2.319 68 L HA 0.404 4.740 4.340 -0.006 0.000 0.281 68 L C -0.308 176.636 176.870 0.124 0.000 1.005 68 L CA -0.488 54.337 54.840 -0.024 0.000 0.828 68 L CB 1.174 43.072 42.059 -0.268 0.000 1.227 68 L HN 0.120 nan 8.230 nan 0.000 0.415 69 R N 2.583 123.192 120.500 0.182 0.000 2.902 69 R HA 0.542 4.878 4.340 -0.006 0.000 0.258 69 R C -2.192 174.249 176.300 0.236 0.000 1.071 69 R CA -1.989 54.220 56.100 0.182 0.000 1.024 69 R CB 0.018 30.380 30.300 0.102 0.000 1.184 69 R HN 0.156 nan 8.270 nan 0.000 0.492 70 P HA -0.216 nan 4.420 nan 0.000 0.222 70 P C 1.060 178.362 177.300 0.004 0.000 1.157 70 P CA 2.188 65.282 63.100 -0.010 0.000 0.905 70 P CB -0.121 31.569 31.700 -0.016 0.000 0.792 71 G N -1.937 106.908 108.800 0.076 0.000 3.233 71 G HA2 0.332 4.288 3.960 -0.006 0.000 0.227 71 G HA3 0.332 4.288 3.960 -0.006 0.000 0.227 71 G C 0.383 175.375 174.900 0.153 0.000 1.175 71 G CA 0.267 45.419 45.100 0.087 0.000 0.781 71 G HN 0.474 nan 8.290 nan 0.000 0.542 72 A N 0.588 123.552 122.820 0.241 0.000 2.407 72 A HA 0.580 4.897 4.320 -0.006 0.000 0.248 72 A C 0.733 178.420 177.584 0.173 0.000 1.082 72 A CA 0.375 52.548 52.037 0.227 0.000 0.785 72 A CB 0.342 19.461 19.000 0.197 0.000 1.020 72 A HN 0.503 nan 8.150 nan 0.000 0.489 73 T N 0.963 115.544 114.554 0.045 0.000 2.771 73 T HA 0.610 4.957 4.350 -0.006 0.000 0.281 73 T C -0.322 174.246 174.700 -0.220 0.000 0.982 73 T CA -0.489 61.516 62.100 -0.158 0.000 0.978 73 T CB 0.065 68.668 68.868 -0.441 0.000 0.930 73 T HN 0.387 nan 8.240 nan 0.000 0.447 74 I N 4.143 124.597 120.570 -0.193 0.000 2.428 74 I HA 0.340 4.507 4.170 -0.006 0.000 0.289 74 I C -0.017 175.954 176.117 -0.242 0.000 1.019 74 I CA -0.811 60.374 61.300 -0.191 0.000 1.351 74 I CB 0.962 38.862 38.000 -0.166 0.000 1.412 74 I HN 0.393 nan 8.210 nan 0.000 0.513 75 L N 5.439 126.546 121.223 -0.193 0.000 2.333 75 L HA 0.539 4.876 4.340 -0.006 0.000 0.280 75 L C -0.638 176.178 176.870 -0.089 0.000 1.004 75 L CA -0.459 54.271 54.840 -0.183 0.000 0.820 75 L CB 1.626 43.602 42.059 -0.137 0.000 1.247 75 L HN 0.590 nan 8.230 nan 0.000 0.416 76 E N 5.700 125.852 120.200 -0.080 0.000 2.290 76 E HA 0.455 4.801 4.350 -0.006 0.000 0.274 76 E C -2.687 173.906 176.600 -0.012 0.000 0.889 76 E CA -1.722 54.661 56.400 -0.029 0.000 0.760 76 E CB 2.660 32.333 29.700 -0.045 0.000 1.206 76 E HN 0.144 nan 8.360 nan 0.000 0.419 77 P HA 0.198 nan 4.420 nan 0.000 0.279 77 P C -0.901 176.440 177.300 0.070 0.000 1.318 77 P CA -0.162 62.973 63.100 0.059 0.000 0.819 77 P CB 0.843 32.606 31.700 0.104 0.000 0.927 78 T N 0.914 115.489 114.554 0.035 0.000 3.225 78 T HA 0.327 4.673 4.350 -0.006 0.000 0.356 78 T C 0.557 175.271 174.700 0.025 0.000 1.460 78 T CA -0.228 61.893 62.100 0.035 0.000 1.126 78 T CB 0.590 69.453 68.868 -0.008 0.000 1.321 78 T HN 0.198 nan 8.240 nan 0.000 0.478 79 S N 2.050 117.779 115.700 0.047 0.000 2.526 79 S HA 0.460 4.926 4.470 -0.006 0.000 0.220 79 S C 1.106 175.725 174.600 0.032 0.000 1.017 79 S CA 0.398 58.626 58.200 0.047 0.000 0.930 79 S CB 0.476 63.723 63.200 0.077 0.000 0.856 79 S HN 0.955 nan 8.310 nan 0.000 0.497 80 G N 1.815 110.633 108.800 0.031 0.000 3.019 80 G HA2 0.341 4.298 3.960 -0.006 0.000 0.152 80 G HA3 0.341 4.298 3.960 -0.006 0.000 0.152 80 G C 0.407 175.298 174.900 -0.015 0.000 1.320 80 G CA -0.401 44.711 45.100 0.021 0.000 1.013 80 G HN 0.203 nan 8.290 nan 0.000 0.593 81 N N -0.106 118.589 118.700 -0.009 0.000 2.244 81 N HA -0.073 4.663 4.740 -0.006 0.000 0.183 81 N C 2.282 177.752 175.510 -0.067 0.000 1.016 81 N CA 1.398 54.426 53.050 -0.036 0.000 0.866 81 N CB -0.343 38.142 38.487 -0.004 0.000 0.980 81 N HN 0.352 nan 8.380 nan 0.000 0.430 82 T N -0.237 114.280 114.554 -0.060 0.000 2.821 82 T HA -0.060 4.286 4.350 -0.006 0.000 0.267 82 T C 1.895 176.536 174.700 -0.100 0.000 1.046 82 T CA 1.305 63.353 62.100 -0.086 0.000 1.139 82 T CB -0.583 68.224 68.868 -0.102 0.000 0.871 82 T HN 0.359 nan 8.240 nan 0.000 0.454 83 G N 1.603 110.352 108.800 -0.085 0.000 2.446 83 G HA2 -0.173 3.784 3.960 -0.006 0.000 0.217 83 G HA3 -0.173 3.784 3.960 -0.006 0.000 0.217 83 G C 1.510 176.327 174.900 -0.139 0.000 1.168 83 G CA 0.649 45.694 45.100 -0.092 0.000 0.771 83 G HN 0.497 nan 8.290 nan 0.000 0.551 84 I N 0.828 121.290 120.570 -0.179 0.000 2.226 84 I HA -0.172 3.994 4.170 -0.006 0.000 0.245 84 I C 3.043 178.900 176.117 -0.432 0.000 1.100 84 I CA 1.176 62.263 61.300 -0.356 0.000 1.374 84 I CB -0.294 37.506 38.000 -0.333 0.000 1.057 84 I HN 0.109 nan 8.210 nan 0.000 0.413 85 S N 0.892 116.433 115.700 -0.266 0.000 2.356 85 S HA -0.106 4.360 4.470 -0.006 0.000 0.223 85 S C 2.011 176.511 174.600 -0.167 0.000 1.032 85 S CA 1.262 59.338 58.200 -0.207 0.000 1.005 85 S CB -0.332 62.787 63.200 -0.134 0.000 0.867 85 S HN 0.334 nan 8.310 nan 0.000 0.449 86 L N 0.878 122.016 121.223 -0.141 0.000 2.201 86 L HA -0.075 4.261 4.340 -0.006 0.000 0.212 86 L C 2.668 179.484 176.870 -0.091 0.000 1.105 86 L CA 0.874 55.651 54.840 -0.105 0.000 0.775 86 L CB -0.581 41.418 42.059 -0.099 0.000 0.913 86 L HN 0.320 nan 8.230 nan 0.000 0.440 87 A N -0.159 122.589 122.820 -0.119 0.000 1.873 87 A HA -0.254 4.062 4.320 -0.006 0.000 0.215 87 A C 2.323 179.890 177.584 -0.028 0.000 1.186 87 A CA 1.734 53.730 52.037 -0.067 0.000 0.616 87 A CB -0.525 18.439 19.000 -0.059 0.000 0.823 87 A HN 0.341 nan 8.150 nan 0.000 0.442 88 M N 0.169 119.705 119.600 -0.108 0.000 2.086 88 M HA -0.137 4.339 4.480 -0.006 0.000 0.261 88 M C 2.231 178.530 176.300 -0.001 0.000 1.067 88 M CA 2.246 57.538 55.300 -0.012 0.000 1.116 88 M CB -0.933 31.611 32.600 -0.093 0.000 1.348 88 M HN 0.395 nan 8.290 nan 0.000 0.407 89 A N 0.087 122.887 122.820 -0.033 0.000 1.873 89 A HA 0.068 4.385 4.320 -0.006 0.000 0.215 89 A C 2.396 180.004 177.584 0.040 0.000 1.186 89 A CA 2.057 54.089 52.037 -0.008 0.000 0.616 89 A CB -1.220 17.761 19.000 -0.032 0.000 0.823 89 A HN 0.642 nan 8.150 nan 0.000 0.442 90 A N 0.130 122.976 122.820 0.043 0.000 1.865 90 A HA -0.223 4.093 4.320 -0.006 0.000 0.217 90 A C 2.186 179.836 177.584 0.111 0.000 1.191 90 A CA 2.328 54.439 52.037 0.123 0.000 0.623 90 A CB -0.576 18.466 19.000 0.070 0.000 0.826 90 A HN 0.528 nan 8.150 nan 0.000 0.444 91 R N -0.124 120.408 120.500 0.054 0.000 2.113 91 R HA -0.127 4.209 4.340 -0.006 0.000 0.244 91 R C 1.909 178.215 176.300 0.010 0.000 1.142 91 R CA 2.098 58.215 56.100 0.029 0.000 0.953 91 R CB -0.692 29.634 30.300 0.042 0.000 0.860 91 R HN 0.519 nan 8.270 nan 0.000 0.438 92 L N -0.141 121.094 121.223 0.019 0.000 2.217 92 L HA -0.074 4.263 4.340 -0.006 0.000 0.211 92 L C 2.003 178.867 176.870 -0.010 0.000 1.107 92 L CA 1.292 56.135 54.840 0.005 0.000 0.783 92 L CB -0.211 41.854 42.059 0.011 0.000 0.919 92 L HN 0.208 nan 8.230 nan 0.000 0.442 93 K N -0.197 120.209 120.400 0.010 0.000 2.426 93 K HA 0.141 4.457 4.320 -0.006 0.000 0.193 93 K C 1.072 177.514 176.600 -0.263 0.000 1.028 93 K CA 0.562 56.837 56.287 -0.019 0.000 1.047 93 K CB 0.395 33.004 32.500 0.182 0.000 0.821 93 K HN 0.336 nan 8.250 nan 0.000 0.513 94 G N 1.066 109.735 108.800 -0.218 0.000 2.142 94 G HA2 -0.256 3.700 3.960 -0.006 0.000 0.225 94 G HA3 -0.256 3.700 3.960 -0.006 0.000 0.225 94 G C -0.430 174.205 174.900 -0.442 0.000 1.015 94 G CA -0.165 44.756 45.100 -0.298 0.000 0.716 94 G HN 0.179 nan 8.290 nan 0.000 0.508 95 Y N -0.441 119.846 120.300 -0.021 0.000 2.519 95 Y HA 0.758 5.304 4.550 -0.007 0.000 0.324 95 Y C 1.266 177.140 175.900 -0.043 0.000 1.214 95 Y CA -0.946 57.136 58.100 -0.030 0.000 1.260 95 Y CB 0.823 39.260 38.460 -0.037 0.000 1.311 95 Y HN 0.143 nan 8.280 nan 0.000 0.505 96 R N 0.953 121.523 120.500 0.118 0.000 2.486 96 R HA 0.611 4.947 4.340 -0.006 0.000 0.286 96 R C -1.602 174.669 176.300 -0.048 0.000 0.999 96 R CA -0.972 55.133 56.100 0.009 0.000 0.993 96 R CB 1.253 31.536 30.300 -0.028 0.000 1.084 96 R HN 0.466 nan 8.270 nan 0.000 0.487 97 L N 3.135 124.307 121.223 -0.084 0.000 2.381 97 L HA 0.520 4.856 4.340 -0.006 0.000 0.274 97 L C -1.275 175.486 176.870 -0.180 0.000 0.988 97 L CA -0.304 54.459 54.840 -0.129 0.000 0.824 97 L CB 1.584 43.593 42.059 -0.083 0.000 1.263 97 L HN 0.548 nan 8.230 nan 0.000 0.410 98 I N 4.486 124.902 120.570 -0.257 0.000 2.362 98 I HA 0.337 4.503 4.170 -0.006 0.000 0.289 98 I C -0.703 175.296 176.117 -0.198 0.000 0.994 98 I CA -0.544 60.600 61.300 -0.261 0.000 1.158 98 I CB 1.455 39.218 38.000 -0.395 0.000 1.315 98 I HN 0.548 nan 8.210 nan 0.000 0.451 99 C N 6.316 125.516 119.300 -0.167 0.000 2.307 99 C HA 0.427 4.883 4.460 -0.006 0.000 0.340 99 C C 0.495 175.394 174.990 -0.152 0.000 1.275 99 C CA -0.635 58.303 59.018 -0.134 0.000 1.811 99 C CB 0.722 28.396 27.740 -0.110 0.000 2.372 99 C HN 0.432 nan 8.230 nan 0.000 0.531 100 V N 6.602 126.457 119.914 -0.098 0.000 2.350 100 V HA 0.532 4.649 4.120 -0.006 0.000 0.276 100 V C 0.155 176.232 176.094 -0.029 0.000 1.028 100 V CA 0.065 62.320 62.300 -0.075 0.000 0.860 100 V CB 0.644 32.451 31.823 -0.028 0.000 0.990 100 V HN 0.954 nan 8.190 nan 0.000 0.453 101 M N 5.112 124.697 119.600 -0.024 0.000 2.531 101 M HA 0.764 5.240 4.480 -0.006 0.000 0.286 101 M C -3.183 173.224 176.300 0.179 0.000 1.232 101 M CA -2.158 53.184 55.300 0.070 0.000 0.877 101 M CB 2.603 35.249 32.600 0.076 0.000 1.726 101 M HN 0.188 nan 8.290 nan 0.000 0.463 102 P HA 0.221 nan 4.420 nan 0.000 0.274 102 P C -0.236 177.208 177.300 0.240 0.000 1.237 102 P CA -0.059 63.150 63.100 0.182 0.000 0.793 102 P CB 0.478 32.241 31.700 0.106 0.000 0.977 103 E N 0.323 120.608 120.200 0.142 0.000 2.267 103 E HA -0.233 4.113 4.350 -0.006 0.000 0.197 103 E C 1.402 177.957 176.600 -0.075 0.000 0.998 103 E CA 0.786 57.147 56.400 -0.065 0.000 0.830 103 E CB -0.310 29.343 29.700 -0.078 0.000 0.751 103 E HN 0.398 nan 8.360 nan 0.000 0.491 104 N N 0.617 119.324 118.700 0.011 0.000 2.494 104 N HA -0.057 4.679 4.740 -0.006 0.000 0.182 104 N C 0.344 175.877 175.510 0.038 0.000 1.076 104 N CA 0.368 53.427 53.050 0.014 0.000 0.908 104 N CB 0.155 38.660 38.487 0.030 0.000 0.967 104 N HN 0.005 nan 8.380 nan 0.000 0.449 105 T N 0.380 114.980 114.554 0.077 0.000 2.855 105 T HA 0.083 4.429 4.350 -0.006 0.000 0.314 105 T C 0.334 175.079 174.700 0.075 0.000 1.077 105 T CA -0.144 62.018 62.100 0.105 0.000 1.095 105 T CB 0.536 69.508 68.868 0.173 0.000 0.987 105 T HN 0.134 nan 8.240 nan 0.000 0.546 106 S N 1.449 117.195 115.700 0.076 0.000 2.612 106 S HA 0.088 4.554 4.470 -0.006 0.000 0.253 106 S C 1.550 176.184 174.600 0.056 0.000 1.346 106 S CA -0.931 57.301 58.200 0.054 0.000 0.976 106 S CB 0.508 63.736 63.200 0.046 0.000 0.949 106 S HN 0.542 nan 8.310 nan 0.000 0.584 107 V N 0.771 120.708 119.914 0.038 0.000 3.125 107 V HA -0.031 4.085 4.120 -0.006 0.000 0.249 107 V C 2.383 178.503 176.094 0.042 0.000 1.113 107 V CA 1.167 63.491 62.300 0.041 0.000 1.106 107 V CB -1.000 30.835 31.823 0.020 0.000 0.768 107 V HN 0.980 nan 8.190 nan 0.000 0.468 108 E N 1.245 121.463 120.200 0.029 0.000 2.077 108 E HA -0.274 4.072 4.350 -0.006 0.000 0.193 108 E C 2.216 178.830 176.600 0.023 0.000 0.989 108 E CA 1.358 57.769 56.400 0.018 0.000 0.800 108 E CB -0.284 29.418 29.700 0.003 0.000 0.746 108 E HN 0.421 nan 8.360 nan 0.000 0.452 109 R N 0.777 121.295 120.500 0.030 0.000 2.073 109 R HA -0.011 4.325 4.340 -0.006 0.000 0.234 109 R C 2.485 178.819 176.300 0.056 0.000 1.134 109 R CA 1.693 57.814 56.100 0.036 0.000 0.952 109 R CB -0.508 29.815 30.300 0.038 0.000 0.850 109 R HN 0.151 nan 8.270 nan 0.000 0.433 110 R N 0.741 121.291 120.500 0.084 0.000 2.191 110 R HA -0.319 4.017 4.340 -0.006 0.000 0.248 110 R C 2.153 178.492 176.300 0.065 0.000 1.127 110 R CA 2.493 58.653 56.100 0.100 0.000 0.943 110 R CB -0.221 30.169 30.300 0.150 0.000 0.891 110 R HN 0.359 nan 8.270 nan 0.000 0.439 111 Q N -0.109 119.722 119.800 0.051 0.000 2.119 111 Q HA -0.111 4.226 4.340 -0.006 0.000 0.201 111 Q C 2.249 178.264 176.000 0.025 0.000 0.972 111 Q CA 1.257 57.078 55.803 0.030 0.000 0.847 111 Q CB -0.093 28.654 28.738 0.016 0.000 0.903 111 Q HN 0.434 nan 8.270 nan 0.000 0.433 112 L N 0.437 121.685 121.223 0.041 0.000 1.976 112 L HA -0.215 4.122 4.340 -0.006 0.000 0.209 112 L C 2.095 179.059 176.870 0.157 0.000 1.071 112 L CA 1.255 56.141 54.840 0.078 0.000 0.746 112 L CB -0.144 41.963 42.059 0.079 0.000 0.890 112 L HN 0.271 nan 8.230 nan 0.000 0.432 113 L N -0.321 120.971 121.223 0.115 0.000 2.046 113 L HA -0.250 4.086 4.340 -0.006 0.000 0.208 113 L C 2.464 179.389 176.870 0.093 0.000 1.077 113 L CA 1.550 56.453 54.840 0.105 0.000 0.747 113 L CB -0.434 41.643 42.059 0.030 0.000 0.896 113 L HN 0.327 nan 8.230 nan 0.000 0.432 114 E N -0.444 119.787 120.200 0.052 0.000 2.208 114 E HA -0.212 4.134 4.350 -0.006 0.000 0.193 114 E C 2.023 178.634 176.600 0.017 0.000 0.988 114 E CA 0.553 56.969 56.400 0.028 0.000 0.828 114 E CB 0.001 29.712 29.700 0.019 0.000 0.763 114 E HN 0.245 nan 8.360 nan 0.000 0.478 115 L N -0.120 121.104 121.223 0.002 0.000 2.017 115 L HA -0.171 4.165 4.340 -0.006 0.000 0.208 115 L C 1.628 178.435 176.870 -0.105 0.000 1.073 115 L CA 1.722 56.514 54.840 -0.081 0.000 0.745 115 L CB -0.367 41.600 42.059 -0.153 0.000 0.894 115 L HN 0.118 nan 8.230 nan 0.000 0.432 116 Y N 0.235 120.517 120.300 -0.029 0.000 2.680 116 Y HA 0.192 4.738 4.550 -0.007 0.000 0.303 116 Y C 1.848 177.730 175.900 -0.030 0.000 1.166 116 Y CA 0.865 58.947 58.100 -0.030 0.000 1.344 116 Y CB -0.275 38.166 38.460 -0.032 0.000 1.002 116 Y HN 0.384 nan 8.280 nan 0.000 0.537 117 G N -1.028 107.825 108.800 0.088 0.000 2.163 117 G HA2 -0.116 3.840 3.960 -0.006 0.000 0.213 117 G HA3 -0.116 3.840 3.960 -0.006 0.000 0.213 117 G C 0.117 175.029 174.900 0.020 0.000 0.991 117 G CA -0.251 44.872 45.100 0.039 0.000 0.653 117 G HN 0.570 nan 8.290 nan 0.000 0.518 118 A N -0.082 122.751 122.820 0.021 0.000 2.331 118 A HA 0.761 5.078 4.320 -0.006 0.000 0.283 118 A C 0.366 177.923 177.584 -0.046 0.000 1.142 118 A CA 0.274 52.298 52.037 -0.021 0.000 0.812 118 A CB 0.913 19.898 19.000 -0.024 0.000 1.074 118 A HN 0.883 nan 8.150 nan 0.000 0.497 119 Q N 1.615 121.368 119.800 -0.078 0.000 2.293 119 Q HA 0.540 4.876 4.340 -0.006 0.000 0.251 119 Q C -1.060 174.851 176.000 -0.150 0.000 0.930 119 Q CA 0.372 56.116 55.803 -0.097 0.000 0.893 119 Q CB 0.462 29.139 28.738 -0.103 0.000 1.215 119 Q HN 0.590 nan 8.270 nan 0.000 0.425 120 I N 4.959 125.414 120.570 -0.192 0.000 2.406 120 I HA 0.403 4.570 4.170 -0.006 0.000 0.290 120 I C -0.483 175.354 176.117 -0.467 0.000 0.999 120 I CA -0.795 60.294 61.300 -0.352 0.000 1.124 120 I CB 1.482 39.212 38.000 -0.450 0.000 1.289 120 I HN 0.601 nan 8.210 nan 0.000 0.441 121 I N 5.640 125.954 120.570 -0.427 0.000 2.404 121 I HA 0.357 4.523 4.170 -0.006 0.000 0.293 121 I C -0.810 175.075 176.117 -0.386 0.000 0.992 121 I CA -0.499 60.606 61.300 -0.324 0.000 1.149 121 I CB 1.608 39.543 38.000 -0.109 0.000 1.315 121 I HN 0.345 nan 8.210 nan 0.000 0.446 122 F N 4.362 124.328 119.950 0.027 0.000 2.410 122 F HA 0.288 4.811 4.527 -0.006 0.000 0.349 122 F C 0.988 176.804 175.800 0.027 0.000 1.117 122 F CA -0.488 57.527 58.000 0.025 0.000 1.104 122 F CB 1.349 40.363 39.000 0.023 0.000 1.122 122 F HN 0.427 nan 8.300 nan 0.000 0.483 123 S N 2.368 118.184 115.700 0.193 0.000 2.669 123 S HA 0.735 5.202 4.470 -0.006 0.000 0.270 123 S C 0.016 174.684 174.600 0.114 0.000 1.225 123 S CA -1.018 57.254 58.200 0.120 0.000 0.991 123 S CB 1.349 64.597 63.200 0.080 0.000 0.987 123 S HN 0.842 nan 8.310 nan 0.000 0.552 124 A N 0.952 123.818 122.820 0.076 0.000 2.548 124 A HA 0.503 4.819 4.320 -0.006 0.000 0.247 124 A C 0.774 178.389 177.584 0.051 0.000 1.067 124 A CA -0.016 52.055 52.037 0.057 0.000 0.757 124 A CB -1.097 17.927 19.000 0.041 0.000 0.996 124 A HN 1.495 nan 8.150 nan 0.000 0.504 125 A N 2.409 125.253 122.820 0.041 0.000 2.440 125 A HA 0.519 4.835 4.320 -0.006 0.000 0.251 125 A C 0.829 178.428 177.584 0.025 0.000 1.089 125 A CA 0.586 52.641 52.037 0.031 0.000 0.779 125 A CB -0.153 18.855 19.000 0.013 0.000 1.022 125 A HN 1.506 nan 8.150 nan 0.000 0.492 126 E N 0.206 120.422 120.200 0.025 0.000 3.057 126 E HA -0.163 4.183 4.350 -0.006 0.000 0.296 126 E C 0.595 177.208 176.600 0.021 0.000 0.943 126 E CA 1.499 57.911 56.400 0.021 0.000 0.965 126 E CB -1.528 28.182 29.700 0.017 0.000 1.485 126 E HN 1.138 nan 8.360 nan 0.000 0.417 127 G N -0.622 108.193 108.800 0.024 0.000 3.735 127 G HA2 0.522 4.478 3.960 -0.006 0.000 0.283 127 G HA3 0.522 4.478 3.960 -0.006 0.000 0.283 127 G C 0.939 175.850 174.900 0.019 0.000 1.007 127 G CA 0.583 45.696 45.100 0.020 0.000 0.821 127 G HN 0.902 nan 8.290 nan 0.000 0.505 128 G N 0.760 109.574 108.800 0.023 0.000 2.598 128 G HA2 -0.211 3.745 3.960 -0.006 0.000 0.269 128 G HA3 -0.211 3.745 3.960 -0.006 0.000 0.269 128 G C 1.302 176.217 174.900 0.025 0.000 1.289 128 G CA 0.604 45.717 45.100 0.022 0.000 0.926 128 G HN 1.174 nan 8.290 nan 0.000 0.567 129 S N 0.018 115.728 115.700 0.017 0.000 2.603 129 S HA 0.082 4.548 4.470 -0.006 0.000 0.220 129 S C 1.557 176.148 174.600 -0.015 0.000 0.967 129 S CA 1.051 59.263 58.200 0.019 0.000 0.920 129 S CB 0.176 63.392 63.200 0.027 0.000 0.773 129 S HN 0.721 nan 8.310 nan 0.000 0.529 130 N N 1.701 120.383 118.700 -0.030 0.000 2.278 130 N HA -0.055 4.682 4.740 -0.006 0.000 0.181 130 N C 1.277 176.759 175.510 -0.046 0.000 1.023 130 N CA 1.393 54.404 53.050 -0.065 0.000 0.862 130 N CB -0.126 38.331 38.487 -0.050 0.000 1.003 130 N HN 0.298 nan 8.380 nan 0.000 0.431 131 T N 1.306 115.851 114.554 -0.015 0.000 2.720 131 T HA -0.081 4.266 4.350 -0.006 0.000 0.268 131 T C 1.933 176.636 174.700 0.004 0.000 1.037 131 T CA 1.301 63.400 62.100 -0.003 0.000 1.144 131 T CB -0.405 68.471 68.868 0.014 0.000 0.864 131 T HN 0.397 nan 8.240 nan 0.000 0.444 132 A N 0.943 123.772 122.820 0.015 0.000 1.892 132 A HA -0.126 4.191 4.320 -0.006 0.000 0.218 132 A C 2.577 180.173 177.584 0.019 0.000 1.188 132 A CA 1.810 53.864 52.037 0.028 0.000 0.631 132 A CB -1.091 17.935 19.000 0.044 0.000 0.822 132 A HN 0.387 nan 8.150 nan 0.000 0.447 133 V N -0.548 119.366 119.914 -0.001 0.000 2.427 133 V HA -0.176 3.940 4.120 -0.006 0.000 0.248 133 V C 2.997 179.057 176.094 -0.056 0.000 1.051 133 V CA 1.858 64.149 62.300 -0.014 0.000 1.048 133 V CB -1.112 30.677 31.823 -0.057 0.000 0.666 133 V HN 0.636 nan 8.190 nan 0.000 0.456 134 A N -0.660 122.123 122.820 -0.060 0.000 1.897 134 A HA -0.207 4.109 4.320 -0.006 0.000 0.215 134 A C 2.462 180.032 177.584 -0.023 0.000 1.181 134 A CA 2.252 54.255 52.037 -0.057 0.000 0.620 134 A CB -0.906 18.065 19.000 -0.048 0.000 0.821 134 A HN 0.449 nan 8.150 nan 0.000 0.443 135 T N -0.424 114.129 114.554 -0.002 0.000 2.746 135 T HA -0.063 4.283 4.350 -0.006 0.000 0.267 135 T C 1.974 176.693 174.700 0.031 0.000 1.039 135 T CA 2.122 64.235 62.100 0.021 0.000 1.142 135 T CB -0.451 68.437 68.868 0.033 0.000 0.866 135 T HN 0.525 nan 8.240 nan 0.000 0.444 136 A N 1.018 123.851 122.820 0.022 0.000 1.898 136 A HA -0.014 4.302 4.320 -0.006 0.000 0.216 136 A C 2.213 179.816 177.584 0.032 0.000 1.181 136 A CA 2.256 54.312 52.037 0.031 0.000 0.620 136 A CB -0.713 18.301 19.000 0.023 0.000 0.819 136 A HN 0.580 nan 8.150 nan 0.000 0.442 137 K N 0.174 120.567 120.400 -0.011 0.000 2.020 137 K HA -0.200 4.117 4.320 -0.006 0.000 0.212 137 K C 1.939 178.544 176.600 0.008 0.000 1.050 137 K CA 2.113 58.382 56.287 -0.029 0.000 0.929 137 K CB -0.329 32.119 32.500 -0.087 0.000 0.714 137 K HN 0.585 nan 8.250 nan 0.000 0.443 138 E N 0.040 120.246 120.200 0.010 0.000 2.058 138 E HA -0.211 4.135 4.350 -0.006 0.000 0.194 138 E C 2.077 178.708 176.600 0.051 0.000 0.997 138 E CA 1.649 58.061 56.400 0.019 0.000 0.801 138 E CB -0.163 29.546 29.700 0.015 0.000 0.746 138 E HN 0.285 nan 8.360 nan 0.000 0.450 139 L N 0.241 121.524 121.223 0.100 0.000 2.042 139 L HA -0.212 4.124 4.340 -0.006 0.000 0.210 139 L C 2.545 179.587 176.870 0.287 0.000 1.076 139 L CA 1.137 56.099 54.840 0.203 0.000 0.749 139 L CB -0.417 41.818 42.059 0.293 0.000 0.893 139 L HN 0.161 nan 8.230 nan 0.000 0.432 140 A N -0.277 122.697 122.820 0.257 0.000 2.015 140 A HA -0.086 4.231 4.320 -0.006 0.000 0.219 140 A C 2.403 180.069 177.584 0.137 0.000 1.163 140 A CA 1.443 53.643 52.037 0.272 0.000 0.646 140 A CB -0.560 18.536 19.000 0.159 0.000 0.806 140 A HN 0.408 nan 8.150 nan 0.000 0.448 141 A N -0.193 122.663 122.820 0.060 0.000 2.168 141 A HA 0.030 4.346 4.320 -0.006 0.000 0.215 141 A C 2.226 179.786 177.584 -0.041 0.000 1.152 141 A CA 1.879 53.921 52.037 0.008 0.000 0.716 141 A CB -1.091 17.908 19.000 -0.002 0.000 0.794 141 A HN 0.712 nan 8.150 nan 0.000 0.465 142 T N -1.018 113.483 114.554 -0.088 0.000 2.951 142 T HA -0.021 4.325 4.350 -0.006 0.000 0.268 142 T C 0.578 175.136 174.700 -0.237 0.000 1.073 142 T CA 0.771 62.762 62.100 -0.182 0.000 1.134 142 T CB -0.440 68.256 68.868 -0.288 0.000 0.884 142 T HN 0.675 nan 8.240 nan 0.000 0.479 143 N N -0.243 118.313 118.700 -0.240 0.000 2.745 143 N HA 0.205 4.941 4.740 -0.006 0.000 0.256 143 N C -3.083 172.394 175.510 -0.055 0.000 1.268 143 N CA -1.590 51.350 53.050 -0.183 0.000 0.887 143 N CB 1.292 39.606 38.487 -0.288 0.000 1.575 143 N HN -0.137 nan 8.380 nan 0.000 0.496 144 P HA -0.092 nan 4.420 nan 0.000 0.225 144 P C 1.051 178.407 177.300 0.093 0.000 1.148 144 P CA 0.943 64.065 63.100 0.038 0.000 0.779 144 P CB 0.326 32.038 31.700 0.021 0.000 0.780 145 S N -1.974 113.801 115.700 0.125 0.000 2.489 145 S HA -0.032 4.434 4.470 -0.006 0.000 0.228 145 S C 0.200 175.033 174.600 0.388 0.000 0.995 145 S CA 0.002 58.339 58.200 0.228 0.000 0.934 145 S CB -0.433 62.911 63.200 0.240 0.000 0.771 145 S HN 0.065 nan 8.310 nan 0.000 0.522 146 W N 1.829 123.129 121.300 0.001 0.000 2.316 146 W HA 0.521 5.177 4.660 -0.006 0.000 0.308 146 W C -0.903 175.606 176.519 -0.017 0.000 1.106 146 W CA -1.201 56.140 57.345 -0.007 0.000 1.262 146 W CB 0.503 29.959 29.460 -0.007 0.000 1.233 146 W HN -0.258 nan 8.180 nan 0.000 0.447 147 V N 5.881 125.854 119.914 0.099 0.000 2.409 147 V HA 0.340 4.456 4.120 -0.006 0.000 0.291 147 V C -0.015 176.078 176.094 -0.002 0.000 1.020 147 V CA -1.160 61.161 62.300 0.035 0.000 0.848 147 V CB 1.519 33.331 31.823 -0.020 0.000 0.990 147 V HN 0.497 nan 8.190 nan 0.000 0.430 148 M N 4.654 124.268 119.600 0.023 0.000 2.108 148 M HA 0.341 4.817 4.480 -0.006 0.000 0.354 148 M C 0.097 176.422 176.300 0.041 0.000 1.229 148 M CA -0.504 54.810 55.300 0.023 0.000 1.081 148 M CB 0.989 33.611 32.600 0.037 0.000 1.606 148 M HN 0.521 nan 8.290 nan 0.000 0.467 149 L N 5.571 126.811 121.223 0.028 0.000 2.095 149 L HA 0.029 4.366 4.340 -0.006 0.000 0.204 149 L C 0.209 177.152 176.870 0.123 0.000 1.080 149 L CA 1.254 56.112 54.840 0.029 0.000 0.759 149 L CB -1.146 40.894 42.059 -0.032 0.000 0.914 149 L HN 0.849 nan 8.230 nan 0.000 0.439 150 Y N 1.031 121.314 120.300 -0.029 0.000 2.908 150 Y HA -0.300 4.247 4.550 -0.006 0.000 0.107 150 Y C 1.441 177.327 175.900 -0.024 0.000 1.948 150 Y CA 0.278 58.379 58.100 0.003 0.000 1.029 150 Y CB -1.258 37.226 38.460 0.038 0.000 1.668 150 Y HN 0.607 nan 8.280 nan 0.000 0.326 151 Q N 1.194 120.795 119.800 -0.331 0.000 2.297 151 Q HA -0.200 4.136 4.340 -0.006 0.000 0.208 151 Q C 0.884 176.525 176.000 -0.598 0.000 0.981 151 Q CA 2.086 57.619 55.803 -0.450 0.000 0.876 151 Q CB -0.364 28.083 28.738 -0.485 0.000 0.921 151 Q HN 0.770 nan 8.270 nan 0.000 0.446 152 Y N 0.308 120.188 120.300 -0.700 0.000 2.519 152 Y HA 0.209 4.756 4.550 -0.006 0.000 0.287 152 Y C 2.128 177.792 175.900 -0.395 0.000 1.128 152 Y CA 0.825 58.611 58.100 -0.522 0.000 1.282 152 Y CB 0.395 38.582 38.460 -0.455 0.000 1.027 152 Y HN 0.317 nan 8.280 nan 0.000 0.551 153 G N -1.511 107.033 108.800 -0.427 0.000 3.342 153 G HA2 -0.037 3.919 3.960 -0.006 0.000 0.252 153 G HA3 -0.037 3.919 3.960 -0.006 0.000 0.252 153 G C -0.082 174.850 174.900 0.054 0.000 1.011 153 G CA -0.293 44.818 45.100 0.018 0.000 0.869 153 G HN 0.023 nan 8.290 nan 0.000 0.514 154 N N 1.542 120.223 118.700 -0.032 0.000 2.406 154 N HA 0.240 4.976 4.740 -0.006 0.000 0.251 154 N C -1.757 173.758 175.510 0.008 0.000 1.069 154 N CA -1.711 51.345 53.050 0.010 0.000 0.947 154 N CB 2.298 40.772 38.487 -0.022 0.000 1.111 154 N HN -0.128 nan 8.380 nan 0.000 0.497 155 P HA -0.008 nan 4.420 nan 0.000 0.226 155 P C 0.754 178.060 177.300 0.010 0.000 1.153 155 P CA 0.577 63.690 63.100 0.021 0.000 0.777 155 P CB 0.232 31.942 31.700 0.016 0.000 0.794 156 A N 0.184 123.002 122.820 -0.003 0.000 2.070 156 A HA -0.232 4.084 4.320 -0.006 0.000 0.220 156 A C 2.301 179.870 177.584 -0.025 0.000 1.159 156 A CA 1.743 53.770 52.037 -0.018 0.000 0.656 156 A CB -1.429 17.553 19.000 -0.030 0.000 0.800 156 A HN 0.172 nan 8.150 nan 0.000 0.453 157 N N 0.157 118.848 118.700 -0.015 0.000 2.062 157 N HA -0.128 4.608 4.740 -0.006 0.000 0.191 157 N C 1.654 177.213 175.510 0.083 0.000 1.042 157 N CA 2.438 55.486 53.050 -0.003 0.000 0.845 157 N CB -0.879 37.598 38.487 -0.017 0.000 1.024 157 N HN 0.323 nan 8.380 nan 0.000 0.424 158 T N 0.599 115.222 114.554 0.115 0.000 2.720 158 T HA -0.143 4.203 4.350 -0.006 0.000 0.268 158 T C 1.254 176.052 174.700 0.163 0.000 1.037 158 T CA 1.573 63.779 62.100 0.176 0.000 1.144 158 T CB -0.560 68.384 68.868 0.126 0.000 0.864 158 T HN 0.279 nan 8.240 nan 0.000 0.444 159 D N 0.807 121.255 120.400 0.079 0.000 2.178 159 D HA -0.084 4.552 4.640 -0.006 0.000 0.201 159 D C 2.411 178.735 176.300 0.040 0.000 0.980 159 D CA 1.328 55.370 54.000 0.071 0.000 0.842 159 D CB -0.311 40.496 40.800 0.011 0.000 0.948 159 D HN 0.485 nan 8.370 nan 0.000 0.472 160 S N -0.850 114.812 115.700 -0.064 0.000 2.400 160 S HA -0.204 4.263 4.470 -0.006 0.000 0.232 160 S C 1.857 176.303 174.600 -0.255 0.000 1.025 160 S CA 1.016 59.097 58.200 -0.198 0.000 0.993 160 S CB -0.497 62.512 63.200 -0.318 0.000 0.808 160 S HN 0.389 nan 8.310 nan 0.000 0.478 161 H N -1.075 118.003 119.070 0.013 0.000 2.448 161 H HA 0.115 4.667 4.556 -0.006 0.000 0.292 161 H C 1.872 177.163 175.328 -0.063 0.000 1.035 161 H CA 1.196 57.230 56.048 -0.023 0.000 1.349 161 H CB -0.646 29.126 29.762 0.017 0.000 1.425 161 H HN 0.572 nan 8.280 nan 0.000 0.539 162 Y N 0.960 121.283 120.300 0.037 0.000 2.207 162 Y HA -0.244 4.302 4.550 -0.006 0.000 0.287 162 Y C 2.195 177.992 175.900 -0.172 0.000 1.156 162 Y CA 1.574 59.677 58.100 0.005 0.000 1.182 162 Y CB -0.103 38.403 38.460 0.076 0.000 0.979 162 Y HN 0.108 nan 8.280 nan 0.000 0.521 163 C N -0.892 118.406 119.300 -0.004 0.000 2.926 163 C HA 0.420 4.876 4.460 -0.006 0.000 0.272 163 C C 2.125 176.993 174.990 -0.203 0.000 1.249 163 C CA 0.459 59.424 59.018 -0.088 0.000 1.691 163 C CB -0.507 27.241 27.740 0.014 0.000 1.983 163 C HN 0.739 nan 8.230 nan 0.000 0.615 164 G N 0.588 109.258 108.800 -0.216 0.000 2.472 164 G HA2 0.105 4.061 3.960 -0.006 0.000 0.199 164 G HA3 0.105 4.061 3.960 -0.006 0.000 0.199 164 G C 1.390 176.164 174.900 -0.210 0.000 1.547 164 G CA 0.982 45.968 45.100 -0.190 0.000 0.701 164 G HN 0.240 nan 8.290 nan 0.000 0.623 165 T N 1.573 116.049 114.554 -0.129 0.000 2.635 165 T HA -0.079 4.267 4.350 -0.006 0.000 0.267 165 T C 2.403 176.962 174.700 -0.234 0.000 1.040 165 T CA 1.921 63.969 62.100 -0.087 0.000 1.156 165 T CB -0.881 68.045 68.868 0.097 0.000 0.863 165 T HN 0.387 nan 8.240 nan 0.000 0.430 166 G N 2.662 111.246 108.800 -0.360 0.000 2.545 166 G HA2 -0.182 3.774 3.960 -0.006 0.000 0.217 166 G HA3 -0.182 3.774 3.960 -0.006 0.000 0.217 166 G C -0.644 173.854 174.900 -0.671 0.000 1.218 166 G CA 0.917 45.721 45.100 -0.493 0.000 0.787 166 G HN 0.403 nan 8.290 nan 0.000 0.571 167 P HA -0.064 nan 4.420 nan 0.000 0.216 167 P C 1.642 178.774 177.300 -0.280 0.000 1.153 167 P CA 1.499 64.174 63.100 -0.709 0.000 0.858 167 P CB -0.045 31.264 31.700 -0.652 0.000 0.789 168 E N -1.025 119.029 120.200 -0.243 0.000 2.051 168 E HA -0.161 4.186 4.350 -0.006 0.000 0.192 168 E C 1.875 178.414 176.600 -0.102 0.000 0.991 168 E CA 0.807 57.127 56.400 -0.134 0.000 0.799 168 E CB -0.654 28.985 29.700 -0.101 0.000 0.748 168 E HN 0.074 nan 8.360 nan 0.000 0.449 169 L N 0.743 121.899 121.223 -0.111 0.000 2.012 169 L HA -0.182 4.154 4.340 -0.006 0.000 0.210 169 L C 2.332 179.159 176.870 -0.071 0.000 1.073 169 L CA 1.344 56.135 54.840 -0.082 0.000 0.748 169 L CB -0.908 41.090 42.059 -0.102 0.000 0.891 169 L HN 0.200 nan 8.230 nan 0.000 0.431 170 L N -0.499 120.708 121.223 -0.028 0.000 2.046 170 L HA -0.121 4.215 4.340 -0.006 0.000 0.208 170 L C 2.493 179.338 176.870 -0.042 0.000 1.077 170 L CA 2.012 56.855 54.840 0.005 0.000 0.747 170 L CB -0.970 41.170 42.059 0.135 0.000 0.896 170 L HN 0.224 nan 8.230 nan 0.000 0.432 171 A N -0.907 121.881 122.820 -0.054 0.000 1.877 171 A HA -0.212 4.104 4.320 -0.006 0.000 0.216 171 A C 1.994 179.531 177.584 -0.079 0.000 1.186 171 A CA 1.994 53.995 52.037 -0.061 0.000 0.620 171 A CB -0.756 18.208 19.000 -0.061 0.000 0.822 171 A HN 0.517 nan 8.150 nan 0.000 0.443 172 D N -1.415 118.926 120.400 -0.099 0.000 2.289 172 D HA 0.084 4.720 4.640 -0.006 0.000 0.207 172 D C 0.496 176.649 176.300 -0.246 0.000 0.966 172 D CA 0.586 54.504 54.000 -0.136 0.000 0.868 172 D CB 0.288 41.021 40.800 -0.112 0.000 0.943 172 D HN 0.295 nan 8.370 nan 0.000 0.514 173 L N 1.190 122.271 121.223 -0.237 0.000 2.574 173 L HA 0.178 4.514 4.340 -0.006 0.000 0.258 173 L C -2.065 174.695 176.870 -0.183 0.000 1.520 173 L CA -1.132 53.508 54.840 -0.333 0.000 0.775 173 L CB 1.625 43.450 42.059 -0.390 0.000 1.028 173 L HN -0.227 nan 8.230 nan 0.000 0.516 174 P HA -0.174 nan 4.420 nan 0.000 0.222 174 P C 0.989 178.255 177.300 -0.057 0.000 1.147 174 P CA 1.028 64.082 63.100 -0.077 0.000 0.790 174 P CB 0.128 31.792 31.700 -0.060 0.000 0.780 175 E N -0.043 120.118 120.200 -0.065 0.000 2.502 175 E HA -0.032 4.314 4.350 -0.006 0.000 0.194 175 E C 0.871 177.476 176.600 0.008 0.000 1.062 175 E CA -0.529 55.862 56.400 -0.016 0.000 0.867 175 E CB -0.826 28.884 29.700 0.017 0.000 0.888 175 E HN 0.271 nan 8.360 nan 0.000 0.510 176 I N 3.004 123.562 120.570 -0.019 0.000 2.996 176 I HA -0.193 3.974 4.170 -0.006 0.000 0.311 176 I C 1.145 177.293 176.117 0.052 0.000 1.219 176 I CA 1.311 62.631 61.300 0.033 0.000 1.452 176 I CB 0.767 38.781 38.000 0.022 0.000 1.319 176 I HN 0.178 nan 8.210 nan 0.000 0.564 177 T N 2.225 116.844 114.554 0.108 0.000 2.964 177 T HA 0.257 4.604 4.350 -0.006 0.000 0.249 177 T C 0.159 174.758 174.700 -0.169 0.000 1.000 177 T CA -0.109 61.998 62.100 0.011 0.000 0.992 177 T CB 0.014 68.957 68.868 0.125 0.000 1.087 177 T HN 0.700 nan 8.240 nan 0.000 0.489 178 H N -0.284 118.858 119.070 0.120 0.000 2.894 178 H HA 0.632 5.184 4.556 -0.006 0.000 0.367 178 H C -2.085 173.369 175.328 0.209 0.000 1.144 178 H CA -0.975 55.154 56.048 0.136 0.000 1.180 178 H CB 1.781 31.599 29.762 0.093 0.000 1.758 178 H HN 0.202 nan 8.280 nan 0.000 0.541 179 F N 3.035 123.083 119.950 0.164 0.000 2.493 179 F HA 0.650 5.174 4.527 -0.006 0.000 0.329 179 F C -1.578 174.284 175.800 0.102 0.000 1.126 179 F CA -0.867 57.201 58.000 0.114 0.000 0.937 179 F CB 1.059 40.107 39.000 0.081 0.000 1.146 179 F HN 0.303 nan 8.300 nan 0.000 0.442 180 V N 5.420 124.921 119.914 -0.688 0.000 2.531 180 V HA 0.942 5.058 4.120 -0.006 0.000 0.301 180 V C -0.513 175.116 176.094 -0.776 0.000 1.034 180 V CA -0.457 61.498 62.300 -0.576 0.000 0.865 180 V CB 0.977 32.639 31.823 -0.270 0.000 0.995 180 V HN 1.102 nan 8.190 nan 0.000 0.424 181 A N 3.007 125.480 122.820 -0.578 0.000 2.606 181 A HA 0.904 5.220 4.320 -0.006 0.000 0.293 181 A C -0.030 177.457 177.584 -0.161 0.000 1.082 181 A CA -0.148 51.672 52.037 -0.363 0.000 0.685 181 A CB 1.574 20.363 19.000 -0.352 0.000 1.284 181 A HN 1.206 nan 8.150 nan 0.000 0.408 182 G N -0.419 108.328 108.800 -0.088 0.000 2.527 182 G HA2 0.494 4.451 3.960 -0.006 0.000 0.248 182 G HA3 0.494 4.451 3.960 -0.006 0.000 0.248 182 G C -0.413 174.479 174.900 -0.013 0.000 1.231 182 G CA -0.327 44.749 45.100 -0.039 0.000 0.838 182 G HN 0.950 nan 8.290 nan 0.000 0.570 183 L N 2.844 124.066 121.223 -0.002 0.000 2.264 183 L HA 0.569 4.906 4.340 -0.006 0.000 0.287 183 L C 0.942 177.824 176.870 0.019 0.000 1.039 183 L CA -0.172 54.674 54.840 0.009 0.000 0.829 183 L CB 0.830 42.878 42.059 -0.019 0.000 1.211 183 L HN 0.696 nan 8.230 nan 0.000 0.427 184 G N 0.826 109.657 108.800 0.052 0.000 2.487 184 G HA2 -0.012 3.944 3.960 -0.006 0.000 0.212 184 G HA3 -0.012 3.944 3.960 -0.006 0.000 0.212 184 G C 1.038 176.046 174.900 0.180 0.000 1.988 184 G CA 0.789 45.950 45.100 0.101 0.000 0.724 184 G HN 0.512 nan 8.290 nan 0.000 0.755 185 T N -1.236 113.411 114.554 0.154 0.000 2.995 185 T HA 0.037 4.384 4.350 -0.006 0.000 0.269 185 T C 1.755 176.549 174.700 0.157 0.000 1.091 185 T CA 2.780 64.979 62.100 0.165 0.000 1.128 185 T CB -0.550 68.251 68.868 -0.113 0.000 0.891 185 T HN 1.737 nan 8.240 nan 0.000 0.492 186 T N -3.248 111.378 114.554 0.120 0.000 5.686 186 T HA -0.215 4.131 4.350 -0.006 0.000 0.270 186 T C 1.807 176.583 174.700 0.127 0.000 2.206 186 T CA 1.244 63.431 62.100 0.146 0.000 3.748 186 T CB -2.379 66.636 68.868 0.246 0.000 0.697 186 T HN 0.844 nan 8.240 nan 0.000 1.085 187 G N 1.253 110.112 108.800 0.099 0.000 2.476 187 G HA2 -0.161 3.795 3.960 -0.006 0.000 0.218 187 G HA3 -0.161 3.795 3.960 -0.006 0.000 0.218 187 G C 1.495 176.417 174.900 0.036 0.000 1.164 187 G CA 1.965 47.147 45.100 0.136 0.000 0.768 187 G HN 0.761 nan 8.290 nan 0.000 0.560 188 T N 1.220 115.622 114.554 -0.253 0.000 2.684 188 T HA -0.060 4.286 4.350 -0.006 0.000 0.267 188 T C 2.447 177.120 174.700 -0.045 0.000 1.036 188 T CA 1.175 62.924 62.100 -0.585 0.000 1.148 188 T CB -0.245 68.406 68.868 -0.363 0.000 0.863 188 T HN 0.151 nan 8.240 nan 0.000 0.436 189 L N 0.053 121.346 121.223 0.116 0.000 2.056 189 L HA -0.054 4.283 4.340 -0.006 0.000 0.207 189 L C 2.758 179.757 176.870 0.214 0.000 1.078 189 L CA 0.854 55.850 54.840 0.260 0.000 0.749 189 L CB -0.440 41.743 42.059 0.206 0.000 0.901 189 L HN 0.229 nan 8.230 nan 0.000 0.433 190 M N -0.698 119.003 119.600 0.169 0.000 2.099 190 M HA -0.069 4.407 4.480 -0.006 0.000 0.262 190 M C 2.352 178.760 176.300 0.180 0.000 1.067 190 M CA 1.898 57.291 55.300 0.155 0.000 1.124 190 M CB -1.772 30.912 32.600 0.140 0.000 1.353 190 M HN 0.287 nan 8.290 nan 0.000 0.410 191 G N -0.792 108.128 108.800 0.200 0.000 2.395 191 G HA2 -0.185 3.772 3.960 -0.006 0.000 0.214 191 G HA3 -0.185 3.772 3.960 -0.006 0.000 0.214 191 G C 1.623 176.653 174.900 0.217 0.000 1.177 191 G CA 1.470 46.740 45.100 0.282 0.000 0.794 191 G HN 0.485 nan 8.290 nan 0.000 0.532 192 T N 0.141 114.742 114.554 0.077 0.000 2.904 192 T HA 0.104 4.450 4.350 -0.006 0.000 0.267 192 T C 2.434 177.082 174.700 -0.087 0.000 1.059 192 T CA 1.923 63.950 62.100 -0.120 0.000 1.137 192 T CB -0.532 68.085 68.868 -0.418 0.000 0.879 192 T HN 0.207 nan 8.240 nan 0.000 0.467 193 G N 0.986 109.813 108.800 0.045 0.000 2.421 193 G HA2 -0.195 3.762 3.960 -0.006 0.000 0.216 193 G HA3 -0.195 3.762 3.960 -0.006 0.000 0.216 193 G C 1.789 176.750 174.900 0.100 0.000 1.171 193 G CA 0.819 45.984 45.100 0.109 0.000 0.775 193 G HN 0.546 nan 8.290 nan 0.000 0.543 194 R N -0.740 119.856 120.500 0.161 0.000 2.083 194 R HA -0.089 4.248 4.340 -0.006 0.000 0.237 194 R C 2.280 178.699 176.300 0.198 0.000 1.137 194 R CA 1.569 57.793 56.100 0.207 0.000 0.951 194 R CB -0.485 30.002 30.300 0.312 0.000 0.851 194 R HN 0.354 nan 8.270 nan 0.000 0.434 195 F N 1.067 120.981 119.950 -0.060 0.000 2.095 195 F HA -0.183 4.341 4.527 -0.006 0.000 0.298 195 F C 1.790 177.537 175.800 -0.089 0.000 1.104 195 F CA 1.591 59.370 58.000 -0.368 0.000 1.232 195 F CB -0.277 38.282 39.000 -0.736 0.000 0.987 195 F HN -0.009 nan 8.300 nan 0.000 0.475 196 L N 0.108 121.302 121.223 -0.049 0.000 2.046 196 L HA -0.196 4.140 4.340 -0.006 0.000 0.208 196 L C 2.646 179.435 176.870 -0.135 0.000 1.077 196 L CA 1.125 55.905 54.840 -0.100 0.000 0.747 196 L CB -0.642 41.401 42.059 -0.027 0.000 0.896 196 L HN 0.068 nan 8.230 nan 0.000 0.432 197 R N -0.108 120.341 120.500 -0.086 0.000 2.152 197 R HA -0.187 4.149 4.340 -0.006 0.000 0.232 197 R C 2.037 178.243 176.300 -0.156 0.000 1.117 197 R CA 1.131 57.182 56.100 -0.083 0.000 0.981 197 R CB -0.338 29.944 30.300 -0.031 0.000 0.870 197 R HN 0.326 nan 8.270 nan 0.000 0.451 198 E N 0.610 120.658 120.200 -0.253 0.000 2.072 198 E HA -0.161 4.185 4.350 -0.006 0.000 0.191 198 E C 0.980 177.235 176.600 -0.576 0.000 0.985 198 E CA 1.554 57.691 56.400 -0.439 0.000 0.801 198 E CB 0.013 29.356 29.700 -0.594 0.000 0.750 198 E HN 0.521 nan 8.360 nan 0.000 0.452 199 H N -2.086 116.769 119.070 -0.358 0.000 2.705 199 H HA 0.369 4.922 4.556 -0.005 0.000 0.269 199 H C -0.721 174.486 175.328 -0.202 0.000 0.998 199 H CA 0.071 55.930 56.048 -0.315 0.000 1.193 199 H CB 1.264 30.724 29.762 -0.503 0.000 1.485 199 H HN -0.113 nan 8.280 nan 0.000 0.521 200 V N 1.275 121.136 119.914 -0.088 0.000 2.376 200 V HA 0.346 4.462 4.120 -0.006 0.000 0.287 200 V C 1.000 177.056 176.094 -0.063 0.000 1.015 200 V CA -0.209 62.056 62.300 -0.060 0.000 0.834 200 V CB 1.170 32.965 31.823 -0.047 0.000 1.001 200 V HN 0.426 nan 8.190 nan 0.000 0.428 201 A N 3.717 126.504 122.820 -0.054 0.000 1.881 201 A HA -0.222 4.095 4.320 -0.006 0.000 0.219 201 A C 1.557 179.111 177.584 -0.050 0.000 1.215 201 A CA 2.500 54.506 52.037 -0.051 0.000 0.648 201 A CB -0.296 18.680 19.000 -0.040 0.000 0.832 201 A HN 0.776 nan 8.150 nan 0.000 0.455 202 N N -0.676 117.994 118.700 -0.050 0.000 2.416 202 N HA 0.203 4.939 4.740 -0.006 0.000 0.267 202 N C -0.553 174.909 175.510 -0.080 0.000 1.294 202 N CA -0.113 52.905 53.050 -0.055 0.000 0.891 202 N CB 0.723 39.181 38.487 -0.048 0.000 1.238 202 N HN 0.232 nan 8.380 nan 0.000 0.508 203 V N 1.517 121.389 119.914 -0.070 0.000 2.740 203 V HA 0.100 4.216 4.120 -0.006 0.000 0.303 203 V C -0.111 175.936 176.094 -0.078 0.000 1.054 203 V CA 0.293 62.544 62.300 -0.081 0.000 1.106 203 V CB 0.642 32.447 31.823 -0.029 0.000 0.957 203 V HN 0.098 nan 8.190 nan 0.000 0.486 204 K N 6.775 127.094 120.400 -0.134 0.000 2.182 204 K HA 0.574 4.891 4.320 -0.006 0.000 0.262 204 K C -1.180 175.479 176.600 0.098 0.000 0.957 204 K CA -0.706 55.554 56.287 -0.045 0.000 0.842 204 K CB 1.792 34.221 32.500 -0.118 0.000 1.099 204 K HN 0.425 nan 8.250 nan 0.000 0.438 205 I N 3.443 124.097 120.570 0.139 0.000 2.362 205 I HA 0.266 4.432 4.170 -0.006 0.000 0.289 205 I C -0.369 175.846 176.117 0.164 0.000 0.994 205 I CA -0.886 60.537 61.300 0.205 0.000 1.158 205 I CB 1.321 39.452 38.000 0.219 0.000 1.315 205 I HN 0.265 nan 8.210 nan 0.000 0.451 206 V N 5.477 125.460 119.914 0.114 0.000 2.444 206 V HA 0.650 4.766 4.120 -0.006 0.000 0.294 206 V C 0.459 176.569 176.094 0.027 0.000 1.022 206 V CA -0.804 61.555 62.300 0.099 0.000 0.850 206 V CB 1.651 33.532 31.823 0.097 0.000 0.992 206 V HN 0.844 nan 8.190 nan 0.000 0.426 207 A N 3.862 126.736 122.820 0.090 0.000 2.331 207 A HA 0.831 5.147 4.320 -0.006 0.000 0.283 207 A C 0.379 178.002 177.584 0.065 0.000 1.142 207 A CA -0.140 51.932 52.037 0.058 0.000 0.812 207 A CB 0.797 19.850 19.000 0.089 0.000 1.074 207 A HN 1.338 nan 8.150 nan 0.000 0.497 208 A N 2.955 125.779 122.820 0.007 0.000 2.249 208 A HA 0.593 4.909 4.320 -0.006 0.000 0.314 208 A C 0.047 177.642 177.584 0.018 0.000 1.290 208 A CA -0.452 51.599 52.037 0.023 0.000 0.893 208 A CB 0.010 18.994 19.000 -0.026 0.000 1.165 208 A HN 0.912 nan 8.150 nan 0.000 0.530 209 E N 3.474 123.697 120.200 0.037 0.000 2.244 209 E HA 0.689 5.036 4.350 -0.006 0.000 0.266 209 E C -2.939 173.662 176.600 0.000 0.000 0.914 209 E CA -2.426 53.977 56.400 0.004 0.000 0.794 209 E CB 2.197 31.892 29.700 -0.008 0.000 1.210 209 E HN 0.339 nan 8.360 nan 0.000 0.414 210 P HA 0.086 nan 4.420 nan 0.000 0.274 210 P C -0.607 176.679 177.300 -0.024 0.000 1.231 210 P CA -0.321 62.755 63.100 -0.040 0.000 0.790 210 P CB 0.711 32.371 31.700 -0.067 0.000 0.951 211 R N 1.201 121.694 120.500 -0.012 0.000 2.643 211 R HA 0.088 4.424 4.340 -0.006 0.000 0.270 211 R C 0.224 176.555 176.300 0.051 0.000 1.061 211 R CA -0.272 55.845 56.100 0.028 0.000 1.107 211 R CB -0.043 30.269 30.300 0.020 0.000 0.999 211 R HN 0.532 nan 8.270 nan 0.000 0.460 212 Y N 0.858 121.139 120.300 -0.032 0.000 2.729 212 Y HA -0.080 4.466 4.550 -0.006 0.000 0.331 212 Y C 1.432 177.312 175.900 -0.033 0.000 1.208 212 Y CA 1.778 59.860 58.100 -0.031 0.000 1.521 212 Y CB 0.328 38.773 38.460 -0.026 0.000 1.233 212 Y HN 0.969 nan 8.280 nan 0.000 0.539 213 G N 3.774 112.613 108.800 0.065 0.000 2.225 213 G HA2 -0.293 3.663 3.960 -0.006 0.000 0.254 213 G HA3 -0.293 3.663 3.960 -0.006 0.000 0.254 213 G C 0.041 174.945 174.900 0.006 0.000 0.988 213 G CA 0.222 45.370 45.100 0.080 0.000 0.625 213 G HN 0.628 nan 8.290 nan 0.000 0.527 214 E N 1.573 121.766 120.200 -0.012 0.000 2.026 214 E HA 0.469 4.815 4.350 -0.006 0.000 0.253 214 E C 1.018 177.561 176.600 -0.095 0.000 1.056 214 E CA -0.101 56.268 56.400 -0.052 0.000 0.927 214 E CB 0.518 30.192 29.700 -0.043 0.000 1.172 214 E HN 0.466 nan 8.360 nan 0.000 0.445 215 G N 1.371 110.097 108.800 -0.123 0.000 2.321 215 G HA2 0.111 4.067 3.960 -0.006 0.000 0.237 215 G HA3 0.111 4.067 3.960 -0.006 0.000 0.237 215 G C -0.034 174.736 174.900 -0.216 0.000 1.282 215 G CA -0.208 44.793 45.100 -0.165 0.000 0.886 215 G HN 0.287 nan 8.290 nan 0.000 0.528 216 V N 3.956 123.763 119.914 -0.178 0.000 2.407 216 V HA 0.183 4.299 4.120 -0.006 0.000 0.291 216 V C -0.580 175.451 176.094 -0.104 0.000 1.018 216 V CA -0.946 61.248 62.300 -0.176 0.000 0.842 216 V CB 0.991 32.750 31.823 -0.107 0.000 0.996 216 V HN 0.642 nan 8.190 nan 0.000 0.426 217 Y N 3.850 124.152 120.300 0.005 0.000 2.944 217 Y HA 0.156 4.702 4.550 -0.006 0.000 0.340 217 Y C 1.385 177.324 175.900 0.065 0.000 1.275 217 Y CA 1.333 59.479 58.100 0.077 0.000 1.590 217 Y CB -0.070 38.516 38.460 0.212 0.000 1.218 217 Y HN 0.990 nan 8.280 nan 0.000 0.576 218 A N 1.033 123.994 122.820 0.235 0.000 3.553 218 A HA -0.232 4.085 4.320 -0.006 0.000 0.261 218 A C -0.354 177.290 177.584 0.100 0.000 1.096 218 A CA 0.614 52.747 52.037 0.160 0.000 1.308 218 A CB -1.872 17.225 19.000 0.162 0.000 1.084 218 A HN 0.446 nan 8.150 nan 0.000 0.914 219 L N -0.095 121.166 121.223 0.064 0.000 2.334 219 L HA 0.773 5.110 4.340 -0.006 0.000 0.272 219 L C 0.619 177.494 176.870 0.007 0.000 1.020 219 L CA 0.122 54.978 54.840 0.027 0.000 0.812 219 L CB 1.602 43.660 42.059 -0.002 0.000 1.264 219 L HN 0.584 nan 8.230 nan 0.000 0.439 220 R N 1.394 121.890 120.500 -0.006 0.000 2.686 220 R HA 0.501 4.838 4.340 -0.006 0.000 0.286 220 R C -0.883 175.368 176.300 -0.081 0.000 0.969 220 R CA -0.699 55.376 56.100 -0.042 0.000 0.898 220 R CB 1.357 31.644 30.300 -0.022 0.000 1.183 220 R HN 0.598 nan 8.270 nan 0.000 0.456 221 N N 4.337 122.964 118.700 -0.123 0.000 2.419 221 N HA 0.120 4.856 4.740 -0.006 0.000 0.264 221 N C 0.238 175.649 175.510 -0.166 0.000 1.031 221 N CA -0.255 52.708 53.050 -0.145 0.000 0.951 221 N CB 1.203 39.574 38.487 -0.194 0.000 1.101 221 N HN 0.813 nan 8.380 nan 0.000 0.488 222 M N 1.709 121.220 119.600 -0.149 0.000 2.562 222 M HA -0.046 4.430 4.480 -0.006 0.000 0.257 222 M C 0.625 176.860 176.300 -0.108 0.000 1.099 222 M CA 0.588 55.793 55.300 -0.158 0.000 1.099 222 M CB 0.163 32.617 32.600 -0.243 0.000 1.427 222 M HN 0.489 nan 8.290 nan 0.000 0.489 223 D N 0.489 120.853 120.400 -0.061 0.000 2.103 223 D HA -0.164 4.473 4.640 -0.006 0.000 0.199 223 D C 1.738 178.045 176.300 0.011 0.000 0.978 223 D CA 1.258 55.285 54.000 0.046 0.000 0.829 223 D CB -0.137 40.790 40.800 0.212 0.000 0.981 223 D HN 0.475 nan 8.370 nan 0.000 0.464 224 E N 0.635 120.655 120.200 -0.301 0.000 2.072 224 E HA -0.042 4.304 4.350 -0.006 0.000 0.191 224 E C 1.116 177.582 176.600 -0.223 0.000 0.985 224 E CA 0.721 56.770 56.400 -0.584 0.000 0.801 224 E CB 0.100 29.115 29.700 -1.141 0.000 0.750 224 E HN 0.120 nan 8.360 nan 0.000 0.452 225 G N -0.508 108.189 108.800 -0.171 0.000 2.642 225 G HA2 0.314 4.271 3.960 -0.006 0.000 0.291 225 G HA3 0.314 4.271 3.960 -0.006 0.000 0.291 225 G C -1.104 173.792 174.900 -0.007 0.000 1.345 225 G CA -0.815 44.243 45.100 -0.070 0.000 1.043 225 G HN 0.197 nan 8.290 nan 0.000 0.528 226 F N 0.334 120.215 119.950 -0.114 0.000 2.529 226 F HA 0.373 4.896 4.527 -0.006 0.000 0.365 226 F C 0.483 176.227 175.800 -0.095 0.000 1.102 226 F CA -0.254 57.691 58.000 -0.091 0.000 1.271 226 F CB 0.969 39.903 39.000 -0.110 0.000 1.120 226 F HN 0.113 nan 8.300 nan 0.000 0.579 227 V N 8.437 128.029 119.914 -0.537 0.000 2.405 227 V HA 0.179 4.295 4.120 -0.006 0.000 0.264 227 V C -1.930 174.047 176.094 -0.195 0.000 1.048 227 V CA -1.641 60.472 62.300 -0.311 0.000 0.966 227 V CB 0.295 31.965 31.823 -0.256 0.000 1.015 227 V HN 0.652 nan 8.190 nan 0.000 0.477 228 P HA 0.057 nan 4.420 nan 0.000 0.265 228 P C 0.555 177.998 177.300 0.239 0.000 1.187 228 P CA 0.079 63.346 63.100 0.278 0.000 0.766 228 P CB 0.718 32.592 31.700 0.289 0.000 0.820 229 E N 1.613 121.994 120.200 0.302 0.000 2.204 229 E HA -0.143 4.204 4.350 -0.006 0.000 0.195 229 E C 1.567 178.272 176.600 0.175 0.000 0.990 229 E CA 1.009 57.549 56.400 0.234 0.000 0.821 229 E CB -0.557 29.322 29.700 0.299 0.000 0.750 229 E HN 0.444 nan 8.360 nan 0.000 0.477 230 L N -0.071 121.256 121.223 0.173 0.000 2.265 230 L HA -0.124 4.212 4.340 -0.006 0.000 0.215 230 L C 0.732 177.700 176.870 0.162 0.000 1.117 230 L CA 0.207 55.133 54.840 0.142 0.000 0.782 230 L CB -0.262 41.874 42.059 0.128 0.000 0.914 230 L HN 0.227 nan 8.230 nan 0.000 0.441 231 Y N 1.640 121.980 120.300 0.066 0.000 2.465 231 Y HA 0.076 4.622 4.550 -0.006 0.000 0.331 231 Y C -0.059 175.865 175.900 0.041 0.000 1.102 231 Y CA -0.814 57.318 58.100 0.053 0.000 1.358 231 Y CB 0.299 38.783 38.460 0.040 0.000 1.213 231 Y HN -0.079 nan 8.280 nan 0.000 0.525 232 D N 8.685 128.736 120.400 -0.581 0.000 2.440 232 D HA 0.307 4.943 4.640 -0.006 0.000 0.239 232 D C -2.127 173.673 176.300 -0.834 0.000 1.084 232 D CA -2.564 51.116 54.000 -0.532 0.000 0.843 232 D CB 2.082 42.750 40.800 -0.220 0.000 1.097 232 D HN 0.305 nan 8.370 nan 0.000 0.531 233 P HA -0.124 nan 4.420 nan 0.000 0.215 233 P C 0.784 177.977 177.300 -0.179 0.000 1.153 233 P CA 1.087 63.932 63.100 -0.425 0.000 0.853 233 P CB 0.342 31.967 31.700 -0.126 0.000 0.788 234 E N -0.901 119.213 120.200 -0.143 0.000 2.267 234 E HA -0.147 4.199 4.350 -0.006 0.000 0.197 234 E C 1.798 178.375 176.600 -0.038 0.000 0.998 234 E CA 0.585 56.946 56.400 -0.065 0.000 0.830 234 E CB -0.405 29.261 29.700 -0.057 0.000 0.751 234 E HN 0.228 nan 8.360 nan 0.000 0.491 235 I N 0.594 121.131 120.570 -0.055 0.000 2.353 235 I HA -0.118 4.048 4.170 -0.006 0.000 0.248 235 I C 0.903 177.054 176.117 0.057 0.000 1.119 235 I CA 0.606 61.910 61.300 0.007 0.000 1.417 235 I CB -0.556 37.453 38.000 0.015 0.000 1.078 235 I HN 0.088 nan 8.210 nan 0.000 0.421 236 L N 1.229 122.496 121.223 0.073 0.000 2.331 236 L HA 0.092 4.428 4.340 -0.006 0.000 0.278 236 L C 1.627 178.553 176.870 0.094 0.000 1.106 236 L CA 0.560 55.471 54.840 0.119 0.000 0.824 236 L CB 0.890 43.052 42.059 0.171 0.000 1.142 236 L HN 0.201 nan 8.230 nan 0.000 0.443 237 T N -0.450 114.164 114.554 0.100 0.000 3.044 237 T HA 0.502 4.848 4.350 -0.006 0.000 0.255 237 T C 0.561 175.320 174.700 0.098 0.000 1.073 237 T CA 0.450 62.600 62.100 0.084 0.000 1.125 237 T CB 0.264 69.176 68.868 0.073 0.000 0.908 237 T HN 0.580 nan 8.240 nan 0.000 0.480 238 A N 0.406 123.304 122.820 0.130 0.000 2.587 238 A HA 0.814 5.130 4.320 -0.006 0.000 0.293 238 A C -1.133 176.549 177.584 0.163 0.000 1.087 238 A CA -1.081 51.039 52.037 0.138 0.000 0.692 238 A CB 1.620 20.742 19.000 0.205 0.000 1.291 238 A HN 0.224 nan 8.150 nan 0.000 0.407 239 R N 0.566 121.140 120.500 0.124 0.000 2.538 239 R HA 0.538 4.875 4.340 -0.006 0.000 0.292 239 R C -2.125 174.243 176.300 0.114 0.000 1.008 239 R CA -0.397 55.791 56.100 0.146 0.000 0.896 239 R CB 1.445 31.797 30.300 0.085 0.000 1.187 239 R HN 0.716 nan 8.270 nan 0.000 0.440 240 Y N 0.658 120.971 120.300 0.022 0.000 2.341 240 Y HA 0.325 4.871 4.550 -0.006 0.000 0.337 240 Y C 0.355 176.273 175.900 0.030 0.000 1.014 240 Y CA -0.292 57.827 58.100 0.031 0.000 1.111 240 Y CB 2.405 40.887 38.460 0.037 0.000 1.194 240 Y HN 0.392 nan 8.280 nan 0.000 0.462 241 S N 2.393 118.178 115.700 0.142 0.000 2.499 241 S HA 0.610 5.076 4.470 -0.006 0.000 0.279 241 S C -0.748 173.920 174.600 0.113 0.000 1.219 241 S CA -0.641 57.615 58.200 0.094 0.000 1.062 241 S CB 0.537 63.767 63.200 0.050 0.000 0.978 241 S HN 0.361 nan 8.310 nan 0.000 0.489 242 V N 3.192 123.139 119.914 0.056 0.000 2.444 242 V HA 0.574 4.690 4.120 -0.006 0.000 0.294 242 V C 0.839 176.884 176.094 -0.081 0.000 1.022 242 V CA -0.854 61.437 62.300 -0.016 0.000 0.850 242 V CB 1.513 33.324 31.823 -0.019 0.000 0.992 242 V HN 0.928 nan 8.190 nan 0.000 0.426 243 G N 2.463 111.186 108.800 -0.128 0.000 2.606 243 G HA2 0.442 4.399 3.960 -0.006 0.000 0.252 243 G HA3 0.442 4.399 3.960 -0.006 0.000 0.252 243 G C 1.091 175.904 174.900 -0.144 0.000 1.206 243 G CA 0.214 45.244 45.100 -0.116 0.000 0.861 243 G HN 1.040 nan 8.290 nan 0.000 0.561 244 A N 0.426 123.175 122.820 -0.118 0.000 1.883 244 A HA -0.073 4.244 4.320 -0.006 0.000 0.217 244 A C 2.582 180.087 177.584 -0.132 0.000 1.186 244 A CA 2.093 54.055 52.037 -0.125 0.000 0.624 244 A CB -0.734 18.201 19.000 -0.108 0.000 0.822 244 A HN 0.603 nan 8.150 nan 0.000 0.444 245 V N 0.680 120.523 119.914 -0.118 0.000 2.287 245 V HA -0.265 3.851 4.120 -0.006 0.000 0.248 245 V C 2.211 178.222 176.094 -0.139 0.000 1.053 245 V CA 2.371 64.605 62.300 -0.110 0.000 1.027 245 V CB -0.846 30.927 31.823 -0.083 0.000 0.646 245 V HN 0.525 nan 8.190 nan 0.000 0.447 246 D N 0.343 120.621 120.400 -0.203 0.000 2.117 246 D HA -0.118 4.518 4.640 -0.006 0.000 0.197 246 D C 2.238 178.392 176.300 -0.243 0.000 0.987 246 D CA 1.658 55.474 54.000 -0.306 0.000 0.829 246 D CB -0.388 39.980 40.800 -0.720 0.000 0.961 246 D HN 0.443 nan 8.370 nan 0.000 0.460 247 A N 0.758 123.445 122.820 -0.221 0.000 1.877 247 A HA -0.147 4.169 4.320 -0.006 0.000 0.216 247 A C 2.572 180.060 177.584 -0.159 0.000 1.186 247 A CA 1.384 53.324 52.037 -0.162 0.000 0.620 247 A CB -0.855 18.054 19.000 -0.152 0.000 0.822 247 A HN 0.141 nan 8.150 nan 0.000 0.443 248 V N 1.034 120.845 119.914 -0.172 0.000 2.287 248 V HA -0.311 3.805 4.120 -0.006 0.000 0.248 248 V C 2.759 178.753 176.094 -0.167 0.000 1.053 248 V CA 2.524 64.704 62.300 -0.202 0.000 1.027 248 V CB -0.955 30.762 31.823 -0.177 0.000 0.646 248 V HN 0.854 nan 8.190 nan 0.000 0.447 249 R N -0.122 120.308 120.500 -0.116 0.000 2.115 249 R HA -0.075 4.261 4.340 -0.006 0.000 0.226 249 R C 2.279 178.553 176.300 -0.044 0.000 1.100 249 R CA 0.912 56.967 56.100 -0.075 0.000 0.980 249 R CB -0.369 29.899 30.300 -0.053 0.000 0.875 249 R HN 0.238 nan 8.270 nan 0.000 0.445 250 R N 0.783 121.262 120.500 -0.035 0.000 2.081 250 R HA -0.026 4.310 4.340 -0.006 0.000 0.235 250 R C 2.137 178.425 176.300 -0.019 0.000 1.131 250 R CA 1.939 58.036 56.100 -0.005 0.000 0.960 250 R CB -1.323 28.989 30.300 0.020 0.000 0.856 250 R HN 0.333 nan 8.270 nan 0.000 0.436 251 T N 1.224 115.737 114.554 -0.067 0.000 2.720 251 T HA -0.110 4.237 4.350 -0.006 0.000 0.268 251 T C 1.941 176.653 174.700 0.020 0.000 1.037 251 T CA 1.410 63.474 62.100 -0.060 0.000 1.144 251 T CB -0.100 68.650 68.868 -0.196 0.000 0.864 251 T HN 0.299 nan 8.240 nan 0.000 0.444 252 R N 0.733 121.219 120.500 -0.023 0.000 2.081 252 R HA -0.069 4.268 4.340 -0.006 0.000 0.235 252 R C 2.607 178.960 176.300 0.088 0.000 1.131 252 R CA 1.463 57.598 56.100 0.058 0.000 0.960 252 R CB -0.222 30.074 30.300 -0.007 0.000 0.856 252 R HN 0.562 nan 8.270 nan 0.000 0.436 253 E N 0.890 121.123 120.200 0.054 0.000 2.150 253 E HA -0.201 4.146 4.350 -0.006 0.000 0.193 253 E C 1.899 178.554 176.600 0.092 0.000 0.985 253 E CA 0.728 57.178 56.400 0.082 0.000 0.814 253 E CB 0.027 29.756 29.700 0.048 0.000 0.752 253 E HN 0.128 nan 8.360 nan 0.000 0.466 254 L N 0.483 121.747 121.223 0.068 0.000 2.046 254 L HA -0.158 4.178 4.340 -0.006 0.000 0.208 254 L C 2.259 179.175 176.870 0.076 0.000 1.077 254 L CA 1.344 56.218 54.840 0.058 0.000 0.747 254 L CB -0.420 41.668 42.059 0.048 0.000 0.896 254 L HN 0.072 nan 8.230 nan 0.000 0.432 255 V N -0.780 119.209 119.914 0.126 0.000 2.255 255 V HA -0.352 3.764 4.120 -0.006 0.000 0.247 255 V C 2.538 178.688 176.094 0.094 0.000 1.051 255 V CA 2.145 64.520 62.300 0.124 0.000 1.018 255 V CB -1.016 30.910 31.823 0.172 0.000 0.641 255 V HN 0.646 nan 8.190 nan 0.000 0.445 256 H N 0.964 120.045 119.070 0.019 0.000 2.353 256 H HA -0.135 4.417 4.556 -0.006 0.000 0.300 256 H C 2.367 177.686 175.328 -0.015 0.000 1.090 256 H CA 2.350 58.397 56.048 -0.001 0.000 1.327 256 H CB -0.153 29.610 29.762 0.003 0.000 1.383 256 H HN 0.601 nan 8.280 nan 0.000 0.508 257 T N -3.103 111.420 114.554 -0.052 0.000 3.031 257 T HA 0.075 4.421 4.350 -0.006 0.000 0.254 257 T C 1.378 176.009 174.700 -0.115 0.000 1.060 257 T CA 0.651 62.676 62.100 -0.124 0.000 1.135 257 T CB 0.308 69.155 68.868 -0.036 0.000 0.896 257 T HN 0.215 nan 8.240 nan 0.000 0.472 258 E N 0.524 120.683 120.200 -0.068 0.000 2.572 258 E HA 0.286 4.632 4.350 -0.006 0.000 0.220 258 E C 1.389 177.961 176.600 -0.048 0.000 0.945 258 E CA 0.501 56.857 56.400 -0.073 0.000 1.070 258 E CB 0.746 30.409 29.700 -0.061 0.000 1.090 258 E HN 0.614 nan 8.360 nan 0.000 0.506 259 G N 2.316 111.100 108.800 -0.028 0.000 2.179 259 G HA2 -0.290 3.666 3.960 -0.006 0.000 0.257 259 G HA3 -0.290 3.666 3.960 -0.006 0.000 0.257 259 G C 0.254 175.168 174.900 0.024 0.000 1.010 259 G CA 0.478 45.570 45.100 -0.012 0.000 0.736 259 G HN 0.247 nan 8.290 nan 0.000 0.513 260 I N 0.128 120.727 120.570 0.048 0.000 2.321 260 I HA 0.421 4.588 4.170 -0.006 0.000 0.291 260 I C -0.069 176.135 176.117 0.147 0.000 0.998 260 I CA -1.042 60.306 61.300 0.080 0.000 1.227 260 I CB 1.081 39.114 38.000 0.054 0.000 1.368 260 I HN 0.043 nan 8.210 nan 0.000 0.466 261 F N 7.792 127.706 119.950 -0.060 0.000 2.351 261 F HA 0.674 5.197 4.527 -0.007 0.000 0.362 261 F C 0.236 175.988 175.800 -0.080 0.000 1.131 261 F CA -0.892 57.032 58.000 -0.126 0.000 1.187 261 F CB 0.082 38.897 39.000 -0.309 0.000 1.434 261 F HN 0.448 nan 8.300 nan 0.000 0.553 262 A N 3.500 126.249 122.820 -0.119 0.000 2.313 262 A HA 0.835 5.152 4.320 -0.006 0.000 0.323 262 A C 0.296 177.778 177.584 -0.171 0.000 1.133 262 A CA -0.277 51.680 52.037 -0.133 0.000 0.847 262 A CB 0.427 19.410 19.000 -0.029 0.000 1.308 262 A HN 0.827 nan 8.150 nan 0.000 0.475 263 G N -0.997 107.733 108.800 -0.117 0.000 2.588 263 G HA2 0.422 4.379 3.960 -0.006 0.000 0.281 263 G HA3 0.422 4.379 3.960 -0.006 0.000 0.281 263 G C 0.786 175.440 174.900 -0.411 0.000 1.236 263 G CA 0.184 45.117 45.100 -0.278 0.000 0.969 263 G HN 1.333 nan 8.290 nan 0.000 0.504 264 I N -0.938 119.176 120.570 -0.759 0.000 2.761 264 I HA -0.051 4.115 4.170 -0.006 0.000 0.261 264 I C 2.547 178.529 176.117 -0.225 0.000 1.198 264 I CA 1.902 62.953 61.300 -0.415 0.000 1.482 264 I CB -0.049 37.730 38.000 -0.368 0.000 1.100 264 I HN 0.399 nan 8.210 nan 0.000 0.445 265 S N 0.143 115.738 115.700 -0.174 0.000 2.400 265 S HA -0.207 4.259 4.470 -0.006 0.000 0.232 265 S C 1.873 176.429 174.600 -0.074 0.000 1.025 265 S CA 1.840 59.993 58.200 -0.079 0.000 0.993 265 S CB -1.602 61.586 63.200 -0.020 0.000 0.808 265 S HN 0.597 nan 8.310 nan 0.000 0.478 266 T N 1.765 116.270 114.554 -0.081 0.000 2.788 266 T HA 0.059 4.405 4.350 -0.006 0.000 0.268 266 T C 2.025 176.691 174.700 -0.056 0.000 1.044 266 T CA 1.316 63.383 62.100 -0.055 0.000 1.139 266 T CB -1.153 67.691 68.868 -0.041 0.000 0.867 266 T HN 0.650 nan 8.240 nan 0.000 0.454 267 G N 1.409 110.162 108.800 -0.079 0.000 2.459 267 G HA2 -0.132 3.824 3.960 -0.006 0.000 0.217 267 G HA3 -0.132 3.824 3.960 -0.006 0.000 0.217 267 G C 1.863 176.737 174.900 -0.043 0.000 1.183 267 G CA 1.026 46.085 45.100 -0.068 0.000 0.776 267 G HN 0.577 nan 8.290 nan 0.000 0.552 268 A N 0.039 122.822 122.820 -0.061 0.000 1.892 268 A HA -0.033 4.283 4.320 -0.006 0.000 0.218 268 A C 2.634 180.210 177.584 -0.014 0.000 1.188 268 A CA 2.170 54.186 52.037 -0.035 0.000 0.631 268 A CB -0.847 18.123 19.000 -0.049 0.000 0.822 268 A HN 0.325 nan 8.150 nan 0.000 0.447 269 V N -0.541 119.345 119.914 -0.047 0.000 2.407 269 V HA -0.226 3.890 4.120 -0.006 0.000 0.248 269 V C 2.488 178.532 176.094 -0.084 0.000 1.055 269 V CA 1.963 64.216 62.300 -0.079 0.000 1.049 269 V CB -0.709 31.063 31.823 -0.085 0.000 0.662 269 V HN 0.576 nan 8.190 nan 0.000 0.455 270 L N -0.311 120.883 121.223 -0.047 0.000 2.056 270 L HA -0.160 4.177 4.340 -0.006 0.000 0.207 270 L C 2.403 179.243 176.870 -0.050 0.000 1.078 270 L CA 2.273 57.088 54.840 -0.043 0.000 0.749 270 L CB -0.909 41.140 42.059 -0.017 0.000 0.901 270 L HN 0.475 nan 8.230 nan 0.000 0.433 271 H N -0.639 118.367 119.070 -0.107 0.000 2.319 271 H HA -0.123 4.429 4.556 -0.006 0.000 0.299 271 H C 2.094 177.309 175.328 -0.190 0.000 1.092 271 H CA 1.931 57.917 56.048 -0.103 0.000 1.302 271 H CB -0.064 29.661 29.762 -0.062 0.000 1.373 271 H HN 0.433 nan 8.280 nan 0.000 0.497 272 A N 0.566 123.254 122.820 -0.221 0.000 1.902 272 A HA -0.087 4.230 4.320 -0.006 0.000 0.217 272 A C 2.593 179.754 177.584 -0.705 0.000 1.181 272 A CA 1.756 53.391 52.037 -0.669 0.000 0.623 272 A CB -1.312 17.413 19.000 -0.460 0.000 0.818 272 A HN 0.601 nan 8.150 nan 0.000 0.443 273 A N -0.484 122.108 122.820 -0.379 0.000 1.902 273 A HA -0.005 4.311 4.320 -0.006 0.000 0.217 273 A C 2.153 179.587 177.584 -0.251 0.000 1.181 273 A CA 1.457 53.327 52.037 -0.278 0.000 0.623 273 A CB -0.556 18.352 19.000 -0.154 0.000 0.818 273 A HN 0.460 nan 8.150 nan 0.000 0.443 274 L N -0.733 120.350 121.223 -0.233 0.000 2.141 274 L HA -0.078 4.258 4.340 -0.006 0.000 0.209 274 L C 2.770 179.519 176.870 -0.203 0.000 1.094 274 L CA 0.870 55.600 54.840 -0.184 0.000 0.763 274 L CB -0.556 41.413 42.059 -0.150 0.000 0.908 274 L HN 0.491 nan 8.230 nan 0.000 0.437 275 G N -0.543 108.081 108.800 -0.294 0.000 2.421 275 G HA2 -0.196 3.760 3.960 -0.006 0.000 0.216 275 G HA3 -0.196 3.760 3.960 -0.006 0.000 0.216 275 G C 1.579 176.438 174.900 -0.068 0.000 1.171 275 G CA 0.882 45.893 45.100 -0.149 0.000 0.775 275 G HN 0.173 nan 8.290 nan 0.000 0.543 276 V N 1.590 121.380 119.914 -0.208 0.000 2.287 276 V HA -0.093 4.024 4.120 -0.006 0.000 0.248 276 V C 3.136 179.128 176.094 -0.169 0.000 1.053 276 V CA 2.123 64.328 62.300 -0.159 0.000 1.027 276 V CB -1.086 30.547 31.823 -0.317 0.000 0.646 276 V HN 0.444 nan 8.190 nan 0.000 0.447 277 G N -0.559 108.138 108.800 -0.171 0.000 2.418 277 G HA2 -0.189 3.767 3.960 -0.006 0.000 0.217 277 G HA3 -0.189 3.767 3.960 -0.006 0.000 0.217 277 G C 1.794 176.655 174.900 -0.064 0.000 1.158 277 G CA 1.020 46.052 45.100 -0.114 0.000 0.771 277 G HN 0.609 nan 8.290 nan 0.000 0.545 278 A N 0.931 123.716 122.820 -0.058 0.000 1.908 278 A HA 0.083 4.399 4.320 -0.006 0.000 0.218 278 A C 2.705 180.281 177.584 -0.013 0.000 1.181 278 A CA 2.261 54.280 52.037 -0.030 0.000 0.627 278 A CB -1.117 17.865 19.000 -0.031 0.000 0.818 278 A HN 0.556 nan 8.150 nan 0.000 0.445 279 G N -0.829 107.967 108.800 -0.006 0.000 2.408 279 G HA2 0.045 4.001 3.960 -0.006 0.000 0.217 279 G HA3 0.045 4.001 3.960 -0.006 0.000 0.217 279 G C 1.721 176.627 174.900 0.010 0.000 1.150 279 G CA 1.375 46.483 45.100 0.013 0.000 0.776 279 G HN 0.810 nan 8.290 nan 0.000 0.542 280 A N 0.562 123.379 122.820 -0.005 0.000 1.898 280 A HA 0.112 4.429 4.320 -0.006 0.000 0.216 280 A C 2.319 179.904 177.584 0.001 0.000 1.181 280 A CA 1.213 53.253 52.037 0.006 0.000 0.620 280 A CB -0.442 18.555 19.000 -0.004 0.000 0.819 280 A HN 0.325 nan 8.150 nan 0.000 0.442 281 L N -0.312 120.908 121.223 -0.005 0.000 1.989 281 L HA -0.211 4.126 4.340 -0.006 0.000 0.211 281 L C 2.799 179.668 176.870 -0.000 0.000 1.071 281 L CA 2.357 57.195 54.840 -0.003 0.000 0.749 281 L CB -1.105 40.953 42.059 -0.003 0.000 0.890 281 L HN 0.432 nan 8.230 nan 0.000 0.431 282 A N -0.575 122.245 122.820 0.001 0.000 1.972 282 A HA -0.089 4.227 4.320 -0.006 0.000 0.219 282 A C 2.268 179.855 177.584 0.005 0.000 1.169 282 A CA 1.535 53.574 52.037 0.003 0.000 0.635 282 A CB -0.600 18.402 19.000 0.005 0.000 0.810 282 A HN 0.551 nan 8.150 nan 0.000 0.446 283 A N -1.806 121.018 122.820 0.007 0.000 2.169 283 A HA 0.397 4.713 4.320 -0.006 0.000 0.212 283 A C 1.840 179.426 177.584 0.003 0.000 1.153 283 A CA 1.226 53.268 52.037 0.009 0.000 0.756 283 A CB -0.898 18.112 19.000 0.018 0.000 0.813 283 A HN 1.876 nan 8.150 nan 0.000 0.471 284 G N -0.616 108.183 108.800 -0.002 0.000 2.160 284 G HA2 -0.239 3.717 3.960 -0.006 0.000 0.251 284 G HA3 -0.239 3.717 3.960 -0.006 0.000 0.251 284 G C -0.179 174.711 174.900 -0.017 0.000 1.008 284 G CA 0.502 45.596 45.100 -0.010 0.000 0.724 284 G HN 0.626 nan 8.290 nan 0.000 0.514 285 E N -0.444 119.750 120.200 -0.010 0.000 2.191 285 E HA 0.557 4.903 4.350 -0.006 0.000 0.274 285 E C 0.577 177.161 176.600 -0.026 0.000 0.948 285 E CA -1.121 55.272 56.400 -0.011 0.000 0.802 285 E CB 0.904 30.615 29.700 0.018 0.000 1.137 285 E HN 0.517 nan 8.360 nan 0.000 0.397 286 R N 0.997 121.460 120.500 -0.062 0.000 2.490 286 R HA 0.674 5.010 4.340 -0.006 0.000 0.278 286 R C -1.073 175.227 176.300 0.001 0.000 1.069 286 R CA -0.374 55.653 56.100 -0.122 0.000 1.080 286 R CB 1.002 31.111 30.300 -0.319 0.000 1.030 286 R HN 0.387 nan 8.270 nan 0.000 0.491 287 A N 1.913 124.769 122.820 0.060 0.000 2.486 287 A HA 0.454 4.771 4.320 -0.006 0.000 0.300 287 A C -1.592 176.146 177.584 0.257 0.000 1.048 287 A CA -0.916 51.225 52.037 0.173 0.000 0.696 287 A CB 1.638 20.701 19.000 0.105 0.000 1.278 287 A HN 0.833 nan 8.150 nan 0.000 0.405 288 D N 2.519 123.101 120.400 0.305 0.000 2.440 288 D HA 0.379 5.015 4.640 -0.006 0.000 0.252 288 D C -1.079 175.442 176.300 0.368 0.000 1.180 288 D CA 0.194 54.420 54.000 0.377 0.000 0.894 288 D CB 1.331 42.333 40.800 0.337 0.000 1.111 288 D HN 0.448 nan 8.370 nan 0.000 0.544 289 I N 1.977 122.771 120.570 0.374 0.000 2.330 289 I HA 0.316 4.482 4.170 -0.006 0.000 0.286 289 I C 0.525 176.845 176.117 0.339 0.000 1.025 289 I CA -0.617 60.853 61.300 0.284 0.000 1.197 289 I CB 1.523 39.584 38.000 0.101 0.000 1.358 289 I HN 0.228 nan 8.210 nan 0.000 0.467 290 A N 7.931 130.946 122.820 0.325 0.000 2.362 290 A HA 0.719 5.035 4.320 -0.006 0.000 0.276 290 A C -0.446 177.282 177.584 0.240 0.000 1.153 290 A CA -0.253 51.982 52.037 0.330 0.000 0.813 290 A CB 0.229 19.431 19.000 0.336 0.000 1.081 290 A HN 0.684 nan 8.150 nan 0.000 0.507 291 L N 1.060 122.391 121.223 0.180 0.000 2.354 291 L HA 0.839 5.175 4.340 -0.006 0.000 0.264 291 L C -0.653 176.267 176.870 0.083 0.000 1.008 291 L CA -0.968 53.896 54.840 0.039 0.000 0.819 291 L CB 1.649 43.704 42.059 -0.007 0.000 1.339 291 L HN 0.239 nan 8.230 nan 0.000 0.420 292 V N 2.312 122.234 119.914 0.015 0.000 2.406 292 V HA 0.350 4.466 4.120 -0.006 0.000 0.272 292 V C 0.080 176.199 176.094 0.040 0.000 1.043 292 V CA -0.515 61.827 62.300 0.071 0.000 0.915 292 V CB 1.360 33.227 31.823 0.073 0.000 0.988 292 V HN 0.589 nan 8.190 nan 0.000 0.466 293 V N 5.507 125.458 119.914 0.062 0.000 2.304 293 V HA 0.293 4.409 4.120 -0.006 0.000 0.262 293 V C 1.158 177.286 176.094 0.055 0.000 1.061 293 V CA 0.408 62.736 62.300 0.047 0.000 0.872 293 V CB 0.610 32.464 31.823 0.053 0.000 1.077 293 V HN 1.027 nan 8.190 nan 0.000 0.480 294 A N 4.095 126.943 122.820 0.046 0.000 2.021 294 A HA 0.158 4.474 4.320 -0.006 0.000 0.216 294 A C 0.808 178.434 177.584 0.069 0.000 1.163 294 A CA 1.300 53.373 52.037 0.060 0.000 0.676 294 A CB -0.070 18.962 19.000 0.054 0.000 0.818 294 A HN 0.862 nan 8.150 nan 0.000 0.453 295 D N -3.242 117.199 120.400 0.069 0.000 2.713 295 D HA 0.543 5.179 4.640 -0.006 0.000 0.306 295 D C -0.550 175.787 176.300 0.061 0.000 1.299 295 D CA 0.086 54.137 54.000 0.085 0.000 0.823 295 D CB 0.717 41.588 40.800 0.119 0.000 1.353 295 D HN 0.247 nan 8.370 nan 0.000 0.447 296 A N -1.063 121.791 122.820 0.057 0.000 2.256 296 A HA 0.675 4.991 4.320 -0.006 0.000 0.318 296 A C 1.250 178.698 177.584 -0.227 0.000 1.103 296 A CA -0.154 51.839 52.037 -0.074 0.000 0.860 296 A CB 0.689 19.727 19.000 0.064 0.000 1.182 296 A HN 0.757 nan 8.150 nan 0.000 0.501 297 G N -1.306 106.922 108.800 -0.953 0.000 2.650 297 G HA2 -0.061 3.895 3.960 -0.006 0.000 0.214 297 G HA3 -0.061 3.895 3.960 -0.006 0.000 0.214 297 G C 0.940 175.342 174.900 -0.830 0.000 1.136 297 G CA 0.393 44.716 45.100 -1.294 0.000 0.789 297 G HN 0.794 nan 8.290 nan 0.000 0.536 298 W N 1.466 122.544 121.300 -0.368 0.000 2.318 298 W HA -0.125 4.531 4.660 -0.007 0.000 0.313 298 W C 2.750 179.203 176.519 -0.110 0.000 1.221 298 W CA 1.441 58.765 57.345 -0.036 0.000 1.266 298 W CB 0.145 29.620 29.460 0.025 0.000 1.150 298 W HN 0.208 nan 8.180 nan 0.000 0.496 299 K N -0.268 120.106 120.400 -0.044 0.000 2.439 299 K HA -0.138 4.179 4.320 -0.006 0.000 0.197 299 K C 0.965 177.302 176.600 -0.438 0.000 1.041 299 K CA 1.192 57.306 56.287 -0.289 0.000 0.970 299 K CB -0.667 31.556 32.500 -0.461 0.000 0.773 299 K HN 0.266 nan 8.250 nan 0.000 0.479 300 Y N 1.151 121.441 120.300 -0.017 0.000 2.478 300 Y HA 0.061 4.607 4.550 -0.007 0.000 0.261 300 Y C 1.792 177.806 175.900 0.190 0.000 1.127 300 Y CA -0.341 57.789 58.100 0.050 0.000 1.288 300 Y CB 0.011 38.560 38.460 0.148 0.000 1.084 300 Y HN -0.017 nan 8.280 nan 0.000 0.530 301 L N -1.982 119.386 121.223 0.242 0.000 2.275 301 L HA 0.011 4.347 4.340 -0.006 0.000 0.215 301 L C 1.936 178.939 176.870 0.222 0.000 1.119 301 L CA 1.389 56.369 54.840 0.234 0.000 0.790 301 L CB -1.739 40.379 42.059 0.098 0.000 0.919 301 L HN 0.050 nan 8.230 nan 0.000 0.443 302 S N -1.052 114.748 115.700 0.167 0.000 2.515 302 S HA -0.116 4.350 4.470 -0.006 0.000 0.231 302 S C 1.809 176.492 174.600 0.137 0.000 0.987 302 S CA 1.017 59.294 58.200 0.129 0.000 0.936 302 S CB -0.620 62.633 63.200 0.089 0.000 0.766 302 S HN 0.646 nan 8.310 nan 0.000 0.528 303 T N 0.215 114.878 114.554 0.181 0.000 3.160 303 T HA 0.253 4.599 4.350 -0.006 0.000 0.257 303 T C 1.229 176.034 174.700 0.174 0.000 1.147 303 T CA 1.049 63.262 62.100 0.188 0.000 1.064 303 T CB -0.719 68.303 68.868 0.256 0.000 0.949 303 T HN 0.735 nan 8.240 nan 0.000 0.526 304 G N 0.449 109.360 108.800 0.185 0.000 2.168 304 G HA2 -0.248 3.708 3.960 -0.006 0.000 0.263 304 G HA3 -0.248 3.708 3.960 -0.006 0.000 0.263 304 G C 0.691 175.671 174.900 0.134 0.000 0.977 304 G CA 0.213 45.402 45.100 0.148 0.000 0.659 304 G HN 0.839 nan 8.290 nan 0.000 0.533 305 A N -0.961 121.948 122.820 0.147 0.000 2.415 305 A HA 0.677 4.993 4.320 -0.006 0.000 0.248 305 A C 1.104 178.588 177.584 -0.167 0.000 1.299 305 A CA 0.736 52.768 52.037 -0.008 0.000 0.899 305 A CB -0.057 18.909 19.000 -0.058 0.000 0.997 305 A HN 0.572 nan 8.150 nan 0.000 0.506 306 Y N -1.160 119.183 120.300 0.071 0.000 2.444 306 Y HA 0.563 5.109 4.550 -0.006 0.000 0.249 306 Y C 1.062 176.982 175.900 0.033 0.000 1.134 306 Y CA 0.312 58.453 58.100 0.068 0.000 1.261 306 Y CB 0.477 39.012 38.460 0.125 0.000 1.143 306 Y HN 0.359 nan 8.280 nan 0.000 0.523 307 A N -0.990 121.914 122.820 0.141 0.000 2.593 307 A HA 0.792 5.108 4.320 -0.006 0.000 0.290 307 A C 0.389 177.999 177.584 0.044 0.000 1.126 307 A CA -0.228 51.855 52.037 0.076 0.000 0.695 307 A CB 0.642 19.688 19.000 0.077 0.000 1.290 307 A HN 0.507 nan 8.150 nan 0.000 0.414 308 G N -0.256 108.559 108.800 0.025 0.000 2.568 308 G HA2 0.278 4.234 3.960 -0.006 0.000 0.222 308 G HA3 0.278 4.234 3.960 -0.006 0.000 0.222 308 G C 0.332 175.233 174.900 0.002 0.000 1.321 308 G CA 0.474 45.583 45.100 0.015 0.000 0.893 308 G HN 2.426 nan 8.290 nan 0.000 0.569 309 S N -0.610 115.090 115.700 -0.000 0.000 2.610 309 S HA 0.643 5.110 4.470 -0.006 0.000 0.273 309 S C 1.687 176.277 174.600 -0.016 0.000 1.274 309 S CA 0.005 58.199 58.200 -0.009 0.000 1.023 309 S CB 1.561 64.757 63.200 -0.007 0.000 0.962 309 S HN 1.011 nan 8.310 nan 0.000 0.523 310 L N 0.895 122.103 121.223 -0.026 0.000 2.093 310 L HA -0.085 4.252 4.340 -0.006 0.000 0.208 310 L C 1.954 178.804 176.870 -0.034 0.000 1.085 310 L CA 1.474 56.291 54.840 -0.039 0.000 0.755 310 L CB -0.867 41.165 42.059 -0.045 0.000 0.904 310 L HN 0.674 nan 8.230 nan 0.000 0.435 311 D N 0.060 120.445 120.400 -0.024 0.000 2.158 311 D HA -0.211 4.426 4.640 -0.006 0.000 0.197 311 D C 1.538 177.831 176.300 -0.013 0.000 0.995 311 D CA 1.315 55.304 54.000 -0.019 0.000 0.846 311 D CB -0.196 40.596 40.800 -0.013 0.000 0.941 311 D HN 0.293 nan 8.370 nan 0.000 0.456 312 D N 0.172 120.568 120.400 -0.006 0.000 2.347 312 D HA 0.048 4.684 4.640 -0.006 0.000 0.215 312 D C 0.498 176.804 176.300 0.010 0.000 0.976 312 D CA 0.273 54.276 54.000 0.005 0.000 0.884 312 D CB -0.201 40.606 40.800 0.012 0.000 0.915 312 D HN 0.135 nan 8.370 nan 0.000 0.526 313 A N 1.346 124.163 122.820 -0.005 0.000 2.639 313 A HA 0.144 4.461 4.320 -0.006 0.000 0.295 313 A C 0.316 177.900 177.584 0.001 0.000 1.443 313 A CA 0.301 52.334 52.037 -0.005 0.000 1.117 313 A CB -0.100 18.873 19.000 -0.045 0.000 1.098 313 A HN -0.142 nan 8.150 nan 0.000 0.552 314 E N 0.000 120.221 120.200 0.035 0.000 2.725 314 E HA 0.000 4.346 4.350 -0.006 0.000 0.291 314 E CA 0.000 56.421 56.400 0.036 0.000 0.976 314 E CB 0.000 29.719 29.700 0.032 0.000 0.812 314 E HN 0.000 nan 8.360 nan 0.000 0.440