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 1w88_1_H DATA FIRST_RESID 1 DATA SEQUENCE AQMTMVQAIT DALRIELKND PNVLIFGEDV GVNGGVFRAT EGLQAEFGED DATA SEQUENCE RVFDTPLAES GIGGLAIGLA LQGFRPVPEI QFFGFVYEVM DSICGQMARI DATA SEQUENCE RYRTGGRYHM PITIRSPFGG GXXXXXXXSD SLEGLVAQQP GLKVVIPSTP DATA SEQUENCE YDAKGLLISA IRDNDPVIFL EHLKLYRSFR QEVPEGEYTI PIGKADIKRE DATA SEQUENCE GKDITIIAYG AMVHESLKAA AELEKEGISA EVVDLRTVQP LDIETIIGSV DATA SEQUENCE EKTGRAIVVQ EAQRQAGIAA NVVAEINERA ILSLEAPVLR VAAPDTVYPF DATA SEQUENCE AQAESVWLPN FKDVIETAKK VMNF 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.597 177.584 0.021 0.000 1.274 1 A CA 0.000 52.051 52.037 0.024 0.000 0.836 1 A CB 0.000 19.014 19.000 0.024 0.000 0.831 2 Q N 1.191 120.997 119.800 0.010 0.000 2.297 2 Q HA 0.475 4.815 4.340 -0.000 0.000 0.267 2 Q C -0.463 175.529 176.000 -0.013 0.000 1.006 2 Q CA 0.750 56.551 55.803 -0.003 0.000 0.896 2 Q CB 0.713 29.450 28.738 -0.002 0.000 1.186 2 Q HN 0.694 nan 8.270 nan 0.000 0.392 3 M N 0.887 120.466 119.600 -0.034 0.000 2.572 3 M HA 0.314 4.794 4.480 -0.000 0.000 0.299 3 M C 0.257 176.497 176.300 -0.100 0.000 1.205 3 M CA -0.887 54.388 55.300 -0.042 0.000 0.876 3 M CB 2.249 34.841 32.600 -0.013 0.000 1.728 3 M HN 0.554 nan 8.290 nan 0.000 0.458 4 T N -1.856 112.651 114.554 -0.078 0.000 2.788 4 T HA 0.297 4.647 4.350 -0.000 0.000 0.287 4 T C 0.926 175.587 174.700 -0.064 0.000 1.007 4 T CA -0.636 61.405 62.100 -0.098 0.000 1.005 4 T CB 1.048 69.893 68.868 -0.039 0.000 1.012 4 T HN 0.851 nan 8.240 nan 0.000 0.530 5 M N 0.477 120.054 119.600 -0.039 0.000 2.086 5 M HA -0.073 4.407 4.480 -0.000 0.000 0.261 5 M C 2.210 178.577 176.300 0.112 0.000 1.067 5 M CA 1.575 56.901 55.300 0.043 0.000 1.116 5 M CB -0.492 32.154 32.600 0.077 0.000 1.348 5 M HN 0.626 nan 8.290 nan 0.000 0.407 6 V N 0.413 120.401 119.914 0.124 0.000 2.407 6 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 6 V C 1.953 178.036 176.094 -0.018 0.000 1.055 6 V CA 2.066 64.373 62.300 0.012 0.000 1.049 6 V CB -0.407 31.286 31.823 -0.217 0.000 0.662 6 V HN 0.620 nan 8.190 nan 0.000 0.455 7 Q N -0.475 119.319 119.800 -0.012 0.000 2.123 7 Q HA -0.073 4.266 4.340 -0.000 0.000 0.199 7 Q C 2.355 178.356 176.000 0.000 0.000 0.966 7 Q CA 1.569 57.366 55.803 -0.011 0.000 0.845 7 Q CB -0.358 28.373 28.738 -0.012 0.000 0.907 7 Q HN 0.736 nan 8.270 nan 0.000 0.439 8 A N 0.655 123.481 122.820 0.011 0.000 1.969 8 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 8 A C 1.971 179.555 177.584 0.001 0.000 1.169 8 A CA 0.981 53.027 52.037 0.015 0.000 0.635 8 A CB -0.446 18.571 19.000 0.029 0.000 0.810 8 A HN 0.285 nan 8.150 nan 0.000 0.445 9 I N -0.702 119.885 120.570 0.027 0.000 2.233 9 I HA -0.183 3.986 4.170 -0.000 0.000 0.243 9 I C 2.550 178.645 176.117 -0.037 0.000 1.093 9 I CA 1.633 62.942 61.300 0.016 0.000 1.380 9 I CB -0.473 37.595 38.000 0.114 0.000 1.067 9 I HN 0.235 nan 8.210 nan 0.000 0.413 10 T N -0.269 114.271 114.554 -0.025 0.000 2.720 10 T HA -0.259 4.090 4.350 -0.000 0.000 0.268 10 T C 1.535 176.220 174.700 -0.024 0.000 1.037 10 T CA 1.949 64.032 62.100 -0.029 0.000 1.144 10 T CB -0.364 68.493 68.868 -0.018 0.000 0.864 10 T HN 0.343 nan 8.240 nan 0.000 0.444 11 D N 0.861 121.249 120.400 -0.020 0.000 2.144 11 D HA 0.029 4.669 4.640 -0.000 0.000 0.200 11 D C 2.224 178.494 176.300 -0.049 0.000 0.978 11 D CA 1.059 55.051 54.000 -0.013 0.000 0.833 11 D CB -0.309 40.491 40.800 -0.000 0.000 0.961 11 D HN 0.345 nan 8.370 nan 0.000 0.470 12 A N 0.100 122.864 122.820 -0.093 0.000 1.902 12 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 12 A C 2.375 179.867 177.584 -0.153 0.000 1.181 12 A CA 1.069 53.015 52.037 -0.151 0.000 0.623 12 A CB -0.846 18.030 19.000 -0.205 0.000 0.818 12 A HN 0.346 nan 8.150 nan 0.000 0.443 13 L N -1.239 119.898 121.223 -0.144 0.000 2.083 13 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 13 L C 2.788 179.550 176.870 -0.179 0.000 1.083 13 L CA 1.770 56.512 54.840 -0.163 0.000 0.752 13 L CB -0.426 41.550 42.059 -0.140 0.000 0.899 13 L HN 0.458 nan 8.230 nan 0.000 0.433 14 R N 0.704 121.147 120.500 -0.097 0.000 2.062 14 R HA -0.113 4.226 4.340 -0.000 0.000 0.229 14 R C 2.340 178.615 176.300 -0.040 0.000 1.128 14 R CA 1.276 57.358 56.100 -0.031 0.000 0.960 14 R CB -0.196 30.189 30.300 0.142 0.000 0.855 14 R HN 0.215 nan 8.270 nan 0.000 0.432 15 I N 1.064 121.614 120.570 -0.033 0.000 2.208 15 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 15 I C 2.150 178.224 176.117 -0.073 0.000 1.097 15 I CA 1.265 62.547 61.300 -0.029 0.000 1.363 15 I CB -0.172 37.801 38.000 -0.045 0.000 1.051 15 I HN 0.238 nan 8.210 nan 0.000 0.413 16 E N 0.409 120.532 120.200 -0.128 0.000 2.112 16 E HA -0.079 4.271 4.350 -0.000 0.000 0.190 16 E C 2.364 178.862 176.600 -0.170 0.000 0.979 16 E CA 0.818 57.137 56.400 -0.135 0.000 0.814 16 E CB -0.176 29.436 29.700 -0.147 0.000 0.762 16 E HN 0.473 nan 8.360 nan 0.000 0.460 17 L N 0.886 121.924 121.223 -0.308 0.000 2.012 17 L HA -0.215 4.124 4.340 -0.000 0.000 0.210 17 L C 2.561 179.251 176.870 -0.301 0.000 1.073 17 L CA 1.402 55.942 54.840 -0.500 0.000 0.748 17 L CB -0.292 41.045 42.059 -1.203 0.000 0.891 17 L HN 0.048 nan 8.230 nan 0.000 0.431 18 K N -0.328 119.996 120.400 -0.127 0.000 2.057 18 K HA -0.210 4.110 4.320 -0.000 0.000 0.207 18 K C 1.863 178.498 176.600 0.058 0.000 1.049 18 K CA 1.760 58.127 56.287 0.132 0.000 0.931 18 K CB -0.181 32.437 32.500 0.197 0.000 0.714 18 K HN 0.211 nan 8.250 nan 0.000 0.440 19 N N 0.688 119.391 118.700 0.005 0.000 2.354 19 N HA -0.115 4.625 4.740 -0.000 0.000 0.179 19 N C -0.566 174.944 175.510 -0.000 0.000 1.021 19 N CA 0.875 53.927 53.050 0.003 0.000 0.887 19 N CB 0.382 38.859 38.487 -0.016 0.000 0.974 19 N HN -0.029 nan 8.380 nan 0.000 0.437 20 D N -1.134 119.259 120.400 -0.012 0.000 2.479 20 D HA 0.214 4.853 4.640 -0.000 0.000 0.246 20 D C -2.206 174.101 176.300 0.013 0.000 1.336 20 D CA -1.908 52.091 54.000 -0.002 0.000 0.967 20 D CB 1.710 42.504 40.800 -0.011 0.000 1.275 20 D HN 0.006 nan 8.370 nan 0.000 0.577 21 P HA -0.068 nan 4.420 nan 0.000 0.225 21 P C 0.717 178.088 177.300 0.117 0.000 1.148 21 P CA 0.505 63.647 63.100 0.069 0.000 0.779 21 P CB 0.565 32.301 31.700 0.061 0.000 0.780 22 N N -0.261 118.496 118.700 0.095 0.000 2.494 22 N HA 0.000 4.740 4.740 -0.000 0.000 0.182 22 N C 0.408 176.077 175.510 0.264 0.000 1.076 22 N CA 0.241 53.395 53.050 0.174 0.000 0.908 22 N CB -0.091 38.408 38.487 0.020 0.000 0.967 22 N HN 0.062 nan 8.380 nan 0.000 0.449 23 V N 2.706 122.697 119.914 0.128 0.000 2.540 23 V HA 0.033 4.152 4.120 -0.000 0.000 0.297 23 V C 0.376 176.532 176.094 0.102 0.000 1.024 23 V CA 0.354 62.701 62.300 0.078 0.000 1.105 23 V CB 0.287 32.092 31.823 -0.029 0.000 0.938 23 V HN 0.055 nan 8.190 nan 0.000 0.482 24 L N 6.427 127.731 121.223 0.134 0.000 2.362 24 L HA 0.661 5.001 4.340 -0.000 0.000 0.271 24 L C -0.563 176.399 176.870 0.153 0.000 1.002 24 L CA -0.538 54.400 54.840 0.164 0.000 0.818 24 L CB 2.220 44.392 42.059 0.189 0.000 1.298 24 L HN 0.425 nan 8.230 nan 0.000 0.420 25 I N 3.122 123.743 120.570 0.086 0.000 2.418 25 I HA 0.529 4.699 4.170 -0.000 0.000 0.287 25 I C -0.977 175.057 176.117 -0.138 0.000 1.008 25 I CA -0.469 60.796 61.300 -0.058 0.000 1.104 25 I CB 1.493 39.434 38.000 -0.098 0.000 1.264 25 I HN 0.453 nan 8.210 nan 0.000 0.438 26 F N 3.604 123.271 119.950 -0.472 0.000 2.741 26 F HA 0.977 5.504 4.527 -0.000 0.000 0.313 26 F C -0.263 175.338 175.800 -0.332 0.000 1.153 26 F CA -0.958 56.651 58.000 -0.650 0.000 0.931 26 F CB 1.399 39.601 39.000 -1.331 0.000 1.335 26 F HN 0.653 nan 8.300 nan 0.000 0.460 27 G N 0.302 109.020 108.800 -0.137 0.000 2.356 27 G HA2 0.278 4.237 3.960 -0.000 0.000 0.300 27 G HA3 0.278 4.237 3.960 -0.000 0.000 0.300 27 G C -2.072 172.821 174.900 -0.011 0.000 1.331 27 G CA -1.155 43.891 45.100 -0.090 0.000 0.905 27 G HN 0.907 nan 8.290 nan 0.000 0.587 28 E N 0.915 121.125 120.200 0.018 0.000 2.417 28 E HA 0.285 4.635 4.350 -0.000 0.000 0.261 28 E C 0.007 176.615 176.600 0.013 0.000 1.000 28 E CA 0.597 57.018 56.400 0.034 0.000 0.919 28 E CB 0.355 30.090 29.700 0.059 0.000 0.955 28 E HN 0.504 nan 8.360 nan 0.000 0.455 29 D N 1.287 121.695 120.400 0.013 0.000 3.059 29 D HA -0.198 4.442 4.640 -0.000 0.000 0.220 29 D C 1.111 177.402 176.300 -0.015 0.000 1.169 29 D CA 0.979 54.978 54.000 -0.002 0.000 0.902 29 D CB -1.112 39.679 40.800 -0.015 0.000 1.116 29 D HN 0.422 nan 8.370 nan 0.000 0.417 30 V N -2.619 117.285 119.914 -0.018 0.000 2.871 30 V HA 0.159 4.279 4.120 -0.000 0.000 0.256 30 V C 1.903 177.993 176.094 -0.007 0.000 1.082 30 V CA 1.909 64.191 62.300 -0.030 0.000 1.105 30 V CB 0.060 31.844 31.823 -0.066 0.000 0.713 30 V HN 0.203 nan 8.190 nan 0.000 0.473 31 G N 0.130 108.939 108.800 0.016 0.000 2.751 31 G HA2 0.004 3.964 3.960 -0.000 0.000 0.187 31 G HA3 0.004 3.964 3.960 -0.000 0.000 0.187 31 G C 1.356 176.276 174.900 0.033 0.000 1.733 31 G CA 0.801 45.927 45.100 0.042 0.000 0.898 31 G HN 0.280 nan 8.290 nan 0.000 0.408 32 V N 1.078 121.012 119.914 0.033 0.000 2.392 32 V HA -0.196 3.924 4.120 -0.000 0.000 0.249 32 V C 2.498 178.598 176.094 0.009 0.000 1.059 32 V CA 2.847 65.161 62.300 0.023 0.000 1.051 32 V CB -0.594 31.242 31.823 0.022 0.000 0.658 32 V HN 0.547 nan 8.190 nan 0.000 0.455 33 N N -0.129 118.572 118.700 0.002 0.000 2.459 33 N HA 0.065 4.805 4.740 -0.000 0.000 0.181 33 N C 1.266 176.763 175.510 -0.022 0.000 1.046 33 N CA 1.173 54.215 53.050 -0.013 0.000 0.904 33 N CB 0.022 38.497 38.487 -0.019 0.000 0.964 33 N HN 0.644 nan 8.380 nan 0.000 0.444 34 G N -1.300 107.491 108.800 -0.015 0.000 2.168 34 G HA2 -0.130 3.829 3.960 -0.000 0.000 0.263 34 G HA3 -0.130 3.829 3.960 -0.000 0.000 0.263 34 G C 0.476 175.352 174.900 -0.039 0.000 0.977 34 G CA 0.498 45.586 45.100 -0.020 0.000 0.659 34 G HN 1.004 nan 8.290 nan 0.000 0.533 35 G N -3.154 105.616 108.800 -0.050 0.000 2.719 35 G HA2 0.332 4.292 3.960 -0.000 0.000 0.686 35 G HA3 0.332 4.292 3.960 -0.000 0.000 0.686 35 G C 0.866 175.684 174.900 -0.136 0.000 1.201 35 G CA 0.633 45.690 45.100 -0.071 0.000 0.768 35 G HN 1.760 nan 8.290 nan 0.000 0.629 36 V N 0.133 119.905 119.914 -0.237 0.000 3.241 36 V HA 0.383 4.502 4.120 -0.000 0.000 0.269 36 V C 1.669 177.295 176.094 -0.780 0.000 1.151 36 V CA 2.616 64.631 62.300 -0.474 0.000 1.158 36 V CB -0.577 30.912 31.823 -0.557 0.000 0.764 36 V HN 0.922 nan 8.190 nan 0.000 0.508 37 F N -1.121 118.770 119.950 -0.099 0.000 2.781 37 F HA 0.455 4.982 4.527 -0.000 0.000 0.322 37 F C 1.308 176.960 175.800 -0.246 0.000 1.108 37 F CA -0.607 57.281 58.000 -0.188 0.000 1.179 37 F CB 0.390 39.200 39.000 -0.317 0.000 1.072 37 F HN 0.194 nan 8.300 nan 0.000 0.545 38 R N -0.748 119.713 120.500 -0.064 0.000 3.963 38 R HA -0.236 4.104 4.340 -0.000 0.000 0.394 38 R C 1.376 177.624 176.300 -0.088 0.000 1.131 38 R CA 0.495 56.553 56.100 -0.069 0.000 1.059 38 R CB -2.136 28.131 30.300 -0.055 0.000 1.614 38 R HN 0.292 nan 8.270 nan 0.000 0.546 39 A N 0.683 123.433 122.820 -0.116 0.000 2.019 39 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 39 A C 1.961 179.509 177.584 -0.061 0.000 1.164 39 A CA 1.799 53.766 52.037 -0.116 0.000 0.644 39 A CB -0.299 18.629 19.000 -0.119 0.000 0.805 39 A HN 0.526 nan 8.150 nan 0.000 0.449 40 T N -2.179 112.347 114.554 -0.046 0.000 3.134 40 T HA 0.262 4.611 4.350 -0.000 0.000 0.260 40 T C 0.275 174.972 174.700 -0.006 0.000 1.027 40 T CA 0.087 62.170 62.100 -0.028 0.000 0.913 40 T CB -0.261 68.587 68.868 -0.034 0.000 1.046 40 T HN 0.527 nan 8.240 nan 0.000 0.553 41 E N 1.222 121.414 120.200 -0.013 0.000 2.480 41 E HA 0.351 4.701 4.350 -0.000 0.000 0.258 41 E C 1.391 178.001 176.600 0.017 0.000 0.984 41 E CA 0.936 57.334 56.400 -0.004 0.000 0.930 41 E CB -0.507 29.183 29.700 -0.016 0.000 0.936 41 E HN 0.479 nan 8.360 nan 0.000 0.466 42 G N 3.873 112.688 108.800 0.024 0.000 2.184 42 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.264 42 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.264 42 G C 0.679 175.624 174.900 0.074 0.000 0.975 42 G CA 0.524 45.644 45.100 0.034 0.000 0.642 42 G HN 0.549 nan 8.290 nan 0.000 0.536 43 L N -0.511 120.776 121.223 0.107 0.000 2.127 43 L HA 0.064 4.404 4.340 -0.000 0.000 0.203 43 L C 2.813 179.830 176.870 0.245 0.000 1.080 43 L CA 1.613 56.585 54.840 0.219 0.000 0.768 43 L CB -0.402 41.745 42.059 0.148 0.000 0.924 43 L HN 0.423 nan 8.230 nan 0.000 0.444 44 Q N 0.316 120.201 119.800 0.142 0.000 2.124 44 Q HA -0.202 4.137 4.340 -0.000 0.000 0.202 44 Q C 2.248 178.306 176.000 0.095 0.000 0.977 44 Q CA 1.587 57.469 55.803 0.132 0.000 0.850 44 Q CB 0.034 28.830 28.738 0.096 0.000 0.901 44 Q HN 0.515 nan 8.270 nan 0.000 0.429 45 A N 0.835 123.689 122.820 0.056 0.000 1.902 45 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 45 A C 1.828 179.388 177.584 -0.040 0.000 1.181 45 A CA 1.680 53.723 52.037 0.010 0.000 0.623 45 A CB -0.512 18.488 19.000 -0.001 0.000 0.818 45 A HN 0.584 nan 8.150 nan 0.000 0.443 46 E N -2.022 118.130 120.200 -0.080 0.000 2.170 46 E HA -0.035 4.314 4.350 -0.000 0.000 0.191 46 E C 1.046 177.351 176.600 -0.491 0.000 0.981 46 E CA 0.784 56.987 56.400 -0.329 0.000 0.830 46 E CB -0.043 29.363 29.700 -0.491 0.000 0.775 46 E HN 0.607 nan 8.360 nan 0.000 0.470 47 F N -0.247 119.716 119.950 0.020 0.000 2.727 47 F HA 0.376 4.902 4.527 -0.000 0.000 0.302 47 F C 0.827 176.647 175.800 0.034 0.000 1.107 47 F CA 0.523 58.540 58.000 0.028 0.000 1.277 47 F CB 1.448 40.468 39.000 0.033 0.000 1.079 47 F HN 0.109 nan 8.300 nan 0.000 0.594 48 G N 0.967 109.866 108.800 0.165 0.000 2.690 48 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.686 48 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.686 48 G C 0.266 175.244 174.900 0.129 0.000 1.277 48 G CA -0.243 44.923 45.100 0.111 0.000 0.799 48 G HN 0.273 nan 8.290 nan 0.000 0.613 49 E N -0.171 120.083 120.200 0.090 0.000 2.472 49 E HA -0.120 4.230 4.350 -0.000 0.000 0.200 49 E C 1.829 178.465 176.600 0.059 0.000 1.046 49 E CA 1.415 57.874 56.400 0.099 0.000 0.871 49 E CB 0.046 29.777 29.700 0.052 0.000 0.806 49 E HN 0.547 nan 8.360 nan 0.000 0.533 50 D N -0.732 119.684 120.400 0.028 0.000 2.354 50 D HA -0.075 4.565 4.640 -0.000 0.000 0.209 50 D C 1.494 177.812 176.300 0.030 0.000 1.015 50 D CA 0.133 54.096 54.000 -0.062 0.000 0.867 50 D CB 0.074 40.836 40.800 -0.064 0.000 0.933 50 D HN 0.062 nan 8.370 nan 0.000 0.520 51 R N 0.069 120.665 120.500 0.159 0.000 2.221 51 R HA 0.261 4.601 4.340 -0.000 0.000 0.195 51 R C 0.077 176.536 176.300 0.265 0.000 0.956 51 R CA 0.219 56.434 56.100 0.191 0.000 1.064 51 R CB 1.053 31.445 30.300 0.154 0.000 1.049 51 R HN 0.054 nan 8.270 nan 0.000 0.534 52 V N 3.212 123.299 119.914 0.289 0.000 2.447 52 V HA 0.410 4.529 4.120 -0.000 0.000 0.292 52 V C -0.993 175.271 176.094 0.284 0.000 1.021 52 V CA -0.887 61.530 62.300 0.194 0.000 0.850 52 V CB 1.245 33.144 31.823 0.128 0.000 1.005 52 V HN 0.172 nan 8.190 nan 0.000 0.426 53 F N 1.075 121.066 119.950 0.069 0.000 2.645 53 F HA 0.775 5.302 4.527 -0.000 0.000 0.310 53 F C -0.686 175.164 175.800 0.084 0.000 1.102 53 F CA -1.199 56.830 58.000 0.049 0.000 0.952 53 F CB 1.216 40.212 39.000 -0.006 0.000 1.326 53 F HN 0.284 nan 8.300 nan 0.000 0.456 54 D N 0.973 121.497 120.400 0.206 0.000 2.312 54 D HA 0.464 5.104 4.640 -0.000 0.000 0.248 54 D C -0.083 176.328 176.300 0.184 0.000 1.086 54 D CA 0.153 54.226 54.000 0.123 0.000 0.948 54 D CB 1.962 42.819 40.800 0.095 0.000 1.162 54 D HN 0.832 nan 8.370 nan 0.000 0.446 55 T N -2.282 112.350 114.554 0.130 0.000 2.930 55 T HA 0.672 5.021 4.350 -0.000 0.000 0.290 55 T C -2.620 172.139 174.700 0.098 0.000 1.052 55 T CA -1.822 60.365 62.100 0.146 0.000 1.017 55 T CB 1.370 70.339 68.868 0.169 0.000 1.137 55 T HN -0.047 nan 8.240 nan 0.000 0.511 56 P HA 0.299 nan 4.420 nan 0.000 0.270 56 P C 0.130 177.468 177.300 0.063 0.000 1.227 56 P CA -0.409 62.728 63.100 0.063 0.000 0.788 56 P CB -0.037 31.695 31.700 0.054 0.000 0.926 57 L N -0.321 120.931 121.223 0.049 0.000 2.727 57 L HA 0.631 4.971 4.340 -0.000 0.000 0.237 57 L C 0.710 177.610 176.870 0.050 0.000 1.370 57 L CA 0.038 54.906 54.840 0.048 0.000 1.248 57 L CB -1.587 40.490 42.059 0.030 0.000 1.556 57 L HN 0.543 nan 8.230 nan 0.000 0.420 58 A N -0.516 122.343 122.820 0.065 0.000 2.411 58 A HA 0.661 4.981 4.320 -0.000 0.000 0.285 58 A C 0.778 178.415 177.584 0.089 0.000 1.129 58 A CA -0.242 51.836 52.037 0.069 0.000 0.736 58 A CB 0.621 19.655 19.000 0.056 0.000 1.186 58 A HN 0.542 nan 8.150 nan 0.000 0.445 59 E N 0.943 121.209 120.200 0.110 0.000 2.110 59 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 59 E C 2.030 178.691 176.600 0.101 0.000 0.988 59 E CA 1.671 58.146 56.400 0.125 0.000 0.804 59 E CB -0.063 29.747 29.700 0.184 0.000 0.745 59 E HN 0.682 nan 8.360 nan 0.000 0.458 60 S N -0.068 115.687 115.700 0.092 0.000 2.399 60 S HA -0.101 4.368 4.470 -0.000 0.000 0.231 60 S C 2.088 176.733 174.600 0.075 0.000 1.022 60 S CA 1.360 59.607 58.200 0.078 0.000 0.983 60 S CB -0.579 62.662 63.200 0.068 0.000 0.803 60 S HN 0.381 nan 8.310 nan 0.000 0.480 61 G N 1.160 110.007 108.800 0.078 0.000 2.421 61 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.217 61 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.217 61 G C 1.400 176.365 174.900 0.107 0.000 1.143 61 G CA 0.755 45.904 45.100 0.081 0.000 0.784 61 G HN 0.588 nan 8.290 nan 0.000 0.541 62 I N 1.211 121.851 120.570 0.117 0.000 2.315 62 I HA -0.039 4.131 4.170 -0.000 0.000 0.248 62 I C 3.038 179.251 176.117 0.161 0.000 1.117 62 I CA 0.854 62.251 61.300 0.161 0.000 1.404 62 I CB -0.352 37.700 38.000 0.087 0.000 1.071 62 I HN 0.228 nan 8.210 nan 0.000 0.419 63 G N 0.708 109.566 108.800 0.097 0.000 2.421 63 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.216 63 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.216 63 G C 1.732 176.690 174.900 0.097 0.000 1.171 63 G CA 0.845 45.994 45.100 0.082 0.000 0.775 63 G HN 0.479 nan 8.290 nan 0.000 0.543 64 G N 0.771 109.624 108.800 0.087 0.000 2.421 64 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.216 64 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.216 64 G C 1.763 176.711 174.900 0.081 0.000 1.171 64 G CA 0.996 46.138 45.100 0.070 0.000 0.775 64 G HN 0.367 nan 8.290 nan 0.000 0.543 65 L N 1.376 122.667 121.223 0.112 0.000 1.990 65 L HA -0.082 4.258 4.340 -0.000 0.000 0.213 65 L C 3.219 180.171 176.870 0.136 0.000 1.072 65 L CA 2.386 57.291 54.840 0.108 0.000 0.755 65 L CB -0.662 41.485 42.059 0.147 0.000 0.889 65 L HN 0.269 nan 8.230 nan 0.000 0.432 66 A N -0.642 122.351 122.820 0.288 0.000 1.908 66 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 66 A C 2.259 179.937 177.584 0.157 0.000 1.181 66 A CA 2.167 54.404 52.037 0.335 0.000 0.627 66 A CB -0.914 18.261 19.000 0.292 0.000 0.818 66 A HN 0.518 nan 8.150 nan 0.000 0.445 67 I N -0.387 120.242 120.570 0.098 0.000 2.127 67 I HA -0.246 3.924 4.170 -0.000 0.000 0.241 67 I C 2.753 178.886 176.117 0.026 0.000 1.075 67 I CA 1.348 62.676 61.300 0.046 0.000 1.334 67 I CB -0.732 37.284 38.000 0.027 0.000 1.040 67 I HN 0.399 nan 8.210 nan 0.000 0.405 68 G N 0.851 109.665 108.800 0.024 0.000 2.440 68 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.218 68 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.218 68 G C 1.712 176.635 174.900 0.038 0.000 1.154 68 G CA 0.556 45.660 45.100 0.007 0.000 0.767 68 G HN 0.280 nan 8.290 nan 0.000 0.552 69 L N 0.589 121.845 121.223 0.054 0.000 2.131 69 L HA -0.026 4.313 4.340 -0.000 0.000 0.210 69 L C 3.339 180.335 176.870 0.210 0.000 1.092 69 L CA 0.916 55.827 54.840 0.117 0.000 0.759 69 L CB -0.294 41.766 42.059 0.002 0.000 0.903 69 L HN 0.306 nan 8.230 nan 0.000 0.435 70 A N -0.072 122.820 122.820 0.119 0.000 1.968 70 A HA -0.085 4.234 4.320 -0.000 0.000 0.217 70 A C 2.187 179.785 177.584 0.024 0.000 1.169 70 A CA 1.034 53.107 52.037 0.060 0.000 0.638 70 A CB -0.540 18.464 19.000 0.007 0.000 0.812 70 A HN 0.369 nan 8.150 nan 0.000 0.446 71 L N -0.769 120.463 121.223 0.015 0.000 2.362 71 L HA -0.101 4.239 4.340 -0.000 0.000 0.219 71 L C 1.717 178.624 176.870 0.063 0.000 1.134 71 L CA 0.630 55.465 54.840 -0.008 0.000 0.807 71 L CB -0.153 41.823 42.059 -0.138 0.000 0.927 71 L HN 0.337 nan 8.230 nan 0.000 0.447 72 Q N -0.167 119.685 119.800 0.087 0.000 2.201 72 Q HA 0.195 4.534 4.340 -0.000 0.000 0.217 72 Q C 1.248 177.220 176.000 -0.047 0.000 0.860 72 Q CA 0.584 56.438 55.803 0.085 0.000 0.984 72 Q CB 0.951 29.799 28.738 0.183 0.000 1.095 72 Q HN 0.477 nan 8.270 nan 0.000 0.477 73 G N 0.544 109.316 108.800 -0.047 0.000 2.159 73 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.256 73 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.256 73 G C -0.046 174.703 174.900 -0.252 0.000 0.977 73 G CA -0.136 44.870 45.100 -0.157 0.000 0.652 73 G HN 0.288 nan 8.290 nan 0.000 0.531 74 F N -0.197 119.754 119.950 0.002 0.000 2.378 74 F HA 0.621 5.148 4.527 -0.001 0.000 0.319 74 F C 1.298 177.102 175.800 0.006 0.000 1.155 74 F CA -0.510 57.498 58.000 0.012 0.000 1.157 74 F CB 0.786 39.801 39.000 0.025 0.000 1.252 74 F HN -0.016 nan 8.300 nan 0.000 0.550 75 R N 2.688 123.325 120.500 0.229 0.000 2.666 75 R HA 0.364 4.703 4.340 -0.000 0.000 0.275 75 R C -2.816 173.569 176.300 0.142 0.000 1.266 75 R CA -1.837 54.337 56.100 0.123 0.000 1.401 75 R CB 0.107 30.450 30.300 0.071 0.000 1.145 75 R HN 0.186 nan 8.270 nan 0.000 0.581 76 P HA 0.058 nan 4.420 nan 0.000 0.280 76 P C -0.871 176.462 177.300 0.055 0.000 1.244 76 P CA -0.278 62.963 63.100 0.236 0.000 0.784 76 P CB 1.489 33.404 31.700 0.358 0.000 0.913 77 V N 5.168 125.059 119.914 -0.038 0.000 2.271 77 V HA 0.241 4.361 4.120 -0.000 0.000 0.259 77 V C -2.039 173.787 176.094 -0.446 0.000 1.030 77 V CA -1.760 60.419 62.300 -0.201 0.000 0.957 77 V CB 0.752 32.474 31.823 -0.168 0.000 1.186 77 V HN 0.543 nan 8.190 nan 0.000 0.471 78 P HA 0.210 nan 4.420 nan 0.000 0.274 78 P C -0.476 176.540 177.300 -0.474 0.000 1.231 78 P CA -0.091 62.426 63.100 -0.971 0.000 0.790 78 P CB 1.537 32.709 31.700 -0.880 0.000 0.951 79 E N 1.916 121.877 120.200 -0.399 0.000 2.113 79 E HA 0.335 4.685 4.350 -0.000 0.000 0.273 79 E C -0.872 175.649 176.600 -0.131 0.000 0.924 79 E CA -0.836 55.444 56.400 -0.201 0.000 0.764 79 E CB 0.387 30.003 29.700 -0.140 0.000 1.104 79 E HN 0.224 nan 8.360 nan 0.000 0.406 80 I N 5.293 125.817 120.570 -0.076 0.000 2.269 80 I HA 0.057 4.227 4.170 -0.000 0.000 0.293 80 I C 1.710 177.854 176.117 0.045 0.000 1.106 80 I CA 0.762 62.066 61.300 0.008 0.000 1.248 80 I CB 0.819 38.849 38.000 0.050 0.000 1.444 80 I HN 0.812 nan 8.210 nan 0.000 0.497 81 Q N 5.036 124.891 119.800 0.092 0.000 2.290 81 Q HA -0.175 4.165 4.340 -0.000 0.000 0.211 81 Q C 0.263 176.341 176.000 0.130 0.000 0.991 81 Q CA 1.826 57.707 55.803 0.130 0.000 0.893 81 Q CB -0.520 28.343 28.738 0.209 0.000 0.913 81 Q HN 0.528 nan 8.270 nan 0.000 0.428 82 F N -4.423 115.546 119.950 0.031 0.000 2.678 82 F HA 0.525 5.051 4.527 -0.000 0.000 0.308 82 F C -0.024 175.519 175.800 -0.428 0.000 1.118 82 F CA -1.488 56.363 58.000 -0.249 0.000 0.959 82 F CB 1.440 40.139 39.000 -0.501 0.000 1.305 82 F HN -0.036 nan 8.300 nan 0.000 0.443 83 F N 0.938 120.749 119.950 -0.232 0.000 2.622 83 F HA 0.268 4.795 4.527 -0.000 0.000 0.288 83 F C 1.956 177.509 175.800 -0.411 0.000 1.120 83 F CA 1.263 59.089 58.000 -0.290 0.000 1.423 83 F CB -0.117 38.775 39.000 -0.180 0.000 1.127 83 F HN 0.550 nan 8.300 nan 0.000 0.588 84 G N 0.236 108.815 108.800 -0.369 0.000 2.479 84 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.220 84 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.220 84 G C 0.998 175.646 174.900 -0.419 0.000 1.115 84 G CA 1.259 46.117 45.100 -0.403 0.000 0.757 84 G HN 0.449 nan 8.290 nan 0.000 0.560 85 F N -1.967 117.856 119.950 -0.211 0.000 2.683 85 F HA 0.621 5.148 4.527 -0.000 0.000 0.306 85 F C 1.069 176.753 175.800 -0.193 0.000 1.102 85 F CA -1.352 56.545 58.000 -0.172 0.000 1.244 85 F CB -0.135 38.826 39.000 -0.066 0.000 1.029 85 F HN -0.028 nan 8.300 nan 0.000 0.545 86 V N 0.039 119.729 119.914 -0.374 0.000 3.226 86 V HA 0.104 4.223 4.120 -0.000 0.000 0.385 86 V C 0.865 176.780 176.094 -0.297 0.000 1.268 86 V CA 0.513 62.662 62.300 -0.253 0.000 1.443 86 V CB -1.580 30.072 31.823 -0.285 0.000 1.290 86 V HN 0.343 nan 8.190 nan 0.000 0.490 87 Y N -0.302 119.941 120.300 -0.094 0.000 2.421 87 Y HA -0.128 4.422 4.550 -0.000 0.000 0.292 87 Y C 2.354 178.231 175.900 -0.039 0.000 1.136 87 Y CA 1.915 59.962 58.100 -0.089 0.000 1.255 87 Y CB 0.082 38.508 38.460 -0.055 0.000 0.991 87 Y HN 0.657 nan 8.280 nan 0.000 0.552 88 E N -0.211 120.069 120.200 0.133 0.000 2.230 88 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 88 E C 2.194 178.838 176.600 0.073 0.000 0.987 88 E CA 0.920 57.378 56.400 0.097 0.000 0.841 88 E CB 0.065 29.823 29.700 0.096 0.000 0.783 88 E HN 0.346 nan 8.360 nan 0.000 0.481 89 V N -1.229 118.723 119.914 0.063 0.000 2.667 89 V HA -0.155 3.965 4.120 -0.000 0.000 0.252 89 V C 2.086 178.218 176.094 0.062 0.000 1.065 89 V CA 1.143 63.483 62.300 0.066 0.000 1.083 89 V CB -0.417 31.455 31.823 0.082 0.000 0.692 89 V HN 0.236 nan 8.190 nan 0.000 0.468 90 M N 0.883 120.513 119.600 0.050 0.000 2.195 90 M HA -0.194 4.286 4.480 -0.000 0.000 0.260 90 M C 2.034 178.362 176.300 0.048 0.000 1.066 90 M CA 2.540 57.871 55.300 0.052 0.000 1.089 90 M CB -0.565 32.063 32.600 0.046 0.000 1.377 90 M HN 0.569 nan 8.290 nan 0.000 0.411 91 D N 0.012 120.441 120.400 0.047 0.000 2.104 91 D HA -0.161 4.478 4.640 -0.000 0.000 0.194 91 D C 2.011 178.334 176.300 0.039 0.000 0.994 91 D CA 2.091 56.115 54.000 0.040 0.000 0.830 91 D CB -0.032 40.791 40.800 0.038 0.000 0.959 91 D HN 0.388 nan 8.370 nan 0.000 0.452 92 S N -0.662 115.065 115.700 0.045 0.000 2.395 92 S HA -0.038 4.432 4.470 -0.000 0.000 0.225 92 S C 2.366 176.991 174.600 0.043 0.000 1.027 92 S CA 0.687 58.913 58.200 0.044 0.000 0.965 92 S CB -0.585 62.646 63.200 0.051 0.000 0.812 92 S HN 0.379 nan 8.310 nan 0.000 0.482 93 I N 0.781 121.379 120.570 0.048 0.000 2.277 93 I HA -0.081 4.089 4.170 -0.000 0.000 0.243 93 I C 2.250 178.389 176.117 0.036 0.000 1.094 93 I CA 0.923 62.250 61.300 0.045 0.000 1.393 93 I CB -0.409 37.627 38.000 0.060 0.000 1.078 93 I HN 0.440 nan 8.210 nan 0.000 0.417 94 C N 0.202 119.523 119.300 0.036 0.000 2.513 94 C HA 0.203 4.663 4.460 -0.000 0.000 0.292 94 C C 2.753 177.754 174.990 0.017 0.000 1.359 94 C CA 0.377 59.410 59.018 0.024 0.000 1.778 94 C CB -1.035 26.721 27.740 0.026 0.000 2.180 94 C HN 0.590 nan 8.230 nan 0.000 0.509 95 G N -0.517 108.297 108.800 0.023 0.000 2.511 95 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.217 95 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.217 95 G C 1.654 176.569 174.900 0.026 0.000 1.133 95 G CA 0.679 45.792 45.100 0.021 0.000 0.792 95 G HN 0.492 nan 8.290 nan 0.000 0.539 96 Q N -0.837 118.982 119.800 0.030 0.000 2.618 96 Q HA 0.278 4.618 4.340 -0.000 0.000 0.209 96 Q C 2.634 178.657 176.000 0.039 0.000 0.797 96 Q CA 0.011 55.835 55.803 0.034 0.000 0.888 96 Q CB -0.432 28.324 28.738 0.031 0.000 1.244 96 Q HN 0.382 nan 8.270 nan 0.000 0.626 97 M N 1.212 120.834 119.600 0.037 0.000 2.080 97 M HA -0.107 4.373 4.480 -0.000 0.000 0.260 97 M C 2.179 178.506 176.300 0.046 0.000 1.068 97 M CA 1.971 57.295 55.300 0.039 0.000 1.109 97 M CB -0.480 32.140 32.600 0.034 0.000 1.342 97 M HN 0.190 nan 8.290 nan 0.000 0.405 98 A N 0.321 123.162 122.820 0.035 0.000 2.121 98 A HA -0.097 4.222 4.320 -0.000 0.000 0.218 98 A C 2.050 179.658 177.584 0.039 0.000 1.154 98 A CA 1.213 53.267 52.037 0.030 0.000 0.679 98 A CB -0.467 18.538 19.000 0.009 0.000 0.795 98 A HN 0.512 nan 8.150 nan 0.000 0.458 99 R N -1.322 119.209 120.500 0.052 0.000 2.335 99 R HA 0.333 4.673 4.340 -0.000 0.000 0.210 99 R C 1.382 177.777 176.300 0.159 0.000 0.892 99 R CA 0.184 56.331 56.100 0.080 0.000 1.048 99 R CB -0.117 30.214 30.300 0.052 0.000 1.067 99 R HN 0.465 nan 8.270 nan 0.000 0.524 100 I N 1.275 121.922 120.570 0.127 0.000 2.226 100 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 100 I C 2.826 179.051 176.117 0.180 0.000 1.100 100 I CA 1.344 62.727 61.300 0.138 0.000 1.374 100 I CB -0.167 37.889 38.000 0.094 0.000 1.057 100 I HN 0.103 nan 8.210 nan 0.000 0.413 101 R N 0.147 120.758 120.500 0.185 0.000 2.073 101 R HA -0.253 4.087 4.340 -0.000 0.000 0.234 101 R C 2.568 178.970 176.300 0.170 0.000 1.134 101 R CA 1.858 58.067 56.100 0.182 0.000 0.952 101 R CB -0.548 29.853 30.300 0.169 0.000 0.850 101 R HN 0.348 nan 8.270 nan 0.000 0.433 102 Y N 1.341 121.678 120.300 0.061 0.000 2.128 102 Y HA -0.258 4.292 4.550 -0.000 0.000 0.284 102 Y C 2.461 178.391 175.900 0.049 0.000 1.154 102 Y CA 2.241 60.368 58.100 0.045 0.000 1.149 102 Y CB -0.287 38.195 38.460 0.036 0.000 0.976 102 Y HN 0.001 nan 8.280 nan 0.000 0.505 103 R N -0.085 120.551 120.500 0.227 0.000 2.189 103 R HA -0.097 4.243 4.340 -0.000 0.000 0.223 103 R C 1.088 177.415 176.300 0.045 0.000 1.092 103 R CA 1.699 57.876 56.100 0.128 0.000 0.989 103 R CB -0.398 30.018 30.300 0.193 0.000 0.876 103 R HN 0.546 nan 8.270 nan 0.000 0.457 104 T N -4.019 110.578 114.554 0.072 0.000 3.129 104 T HA 0.236 4.586 4.350 -0.000 0.000 0.267 104 T C 0.902 175.613 174.700 0.018 0.000 1.018 104 T CA 0.178 62.333 62.100 0.093 0.000 0.903 104 T CB 0.885 69.900 68.868 0.245 0.000 1.067 104 T HN 0.273 nan 8.240 nan 0.000 0.549 105 G N 1.066 109.838 108.800 -0.046 0.000 2.341 105 G HA2 0.070 4.029 3.960 -0.000 0.000 0.292 105 G HA3 0.070 4.029 3.960 -0.000 0.000 0.292 105 G C 1.188 176.067 174.900 -0.036 0.000 1.021 105 G CA 0.463 45.519 45.100 -0.074 0.000 0.905 105 G HN 1.825 nan 8.290 nan 0.000 0.508 106 G N -0.918 107.885 108.800 0.006 0.000 2.176 106 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.253 106 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.253 106 G C 1.213 176.100 174.900 -0.021 0.000 0.979 106 G CA 1.351 46.455 45.100 0.006 0.000 0.641 106 G HN 1.557 nan 8.290 nan 0.000 0.530 107 R N -0.190 120.276 120.500 -0.056 0.000 2.120 107 R HA 0.136 4.476 4.340 -0.000 0.000 0.234 107 R C 0.564 176.677 176.300 -0.310 0.000 1.123 107 R CA 1.358 57.334 56.100 -0.206 0.000 0.975 107 R CB -0.294 29.848 30.300 -0.264 0.000 0.866 107 R HN 0.487 nan 8.270 nan 0.000 0.446 108 Y N -1.103 119.248 120.300 0.085 0.000 2.562 108 Y HA 0.411 4.961 4.550 -0.000 0.000 0.343 108 Y C -0.190 175.834 175.900 0.205 0.000 1.025 108 Y CA -0.817 57.360 58.100 0.129 0.000 1.082 108 Y CB 1.760 40.264 38.460 0.074 0.000 1.264 108 Y HN 0.273 nan 8.280 nan 0.000 0.478 109 H N -1.355 117.840 119.070 0.208 0.000 2.990 109 H HA 0.695 5.251 4.556 -0.000 0.000 0.336 109 H C -1.573 173.821 175.328 0.110 0.000 1.306 109 H CA -1.340 54.784 56.048 0.126 0.000 1.118 109 H CB 1.431 31.241 29.762 0.080 0.000 1.856 109 H HN 0.390 nan 8.280 nan 0.000 0.538 110 M N 2.393 122.004 119.600 0.020 0.000 2.182 110 M HA 0.219 4.698 4.480 -0.000 0.000 0.285 110 M C -2.716 173.572 176.300 -0.019 0.000 0.956 110 M CA -1.860 53.418 55.300 -0.037 0.000 0.878 110 M CB 1.302 33.918 32.600 0.026 0.000 1.373 110 M HN 0.509 nan 8.290 nan 0.000 0.393 111 P HA 0.286 nan 4.420 nan 0.000 0.226 111 P C -0.488 176.814 177.300 0.003 0.000 1.783 111 P CA 0.252 63.352 63.100 -0.000 0.000 0.980 111 P CB -0.384 31.313 31.700 -0.006 0.000 1.967 112 I N 0.590 121.163 120.570 0.005 0.000 2.441 112 I HA 0.309 4.478 4.170 -0.000 0.000 0.295 112 I C 0.340 176.441 176.117 -0.028 0.000 0.994 112 I CA -0.431 60.868 61.300 -0.002 0.000 1.144 112 I CB 2.055 40.061 38.000 0.010 0.000 1.314 112 I HN -0.123 nan 8.210 nan 0.000 0.445 113 T N 6.734 121.250 114.554 -0.063 0.000 2.809 113 T HA 0.511 4.861 4.350 -0.000 0.000 0.296 113 T C -0.258 174.374 174.700 -0.114 0.000 1.015 113 T CA -0.318 61.727 62.100 -0.090 0.000 0.954 113 T CB 0.531 69.314 68.868 -0.143 0.000 0.950 113 T HN 0.168 nan 8.240 nan 0.000 0.450 114 I N 3.644 124.164 120.570 -0.084 0.000 2.291 114 I HA 0.288 4.458 4.170 -0.000 0.000 0.292 114 I C 0.822 176.895 176.117 -0.073 0.000 1.064 114 I CA -0.309 60.928 61.300 -0.105 0.000 1.269 114 I CB 0.254 38.198 38.000 -0.094 0.000 1.418 114 I HN 0.271 nan 8.210 nan 0.000 0.485 115 R N 3.770 124.225 120.500 -0.076 0.000 2.267 115 R HA 0.453 4.793 4.340 -0.000 0.000 0.319 115 R C -0.102 176.163 176.300 -0.059 0.000 1.067 115 R CA -0.199 55.911 56.100 0.016 0.000 0.936 115 R CB 0.943 31.246 30.300 0.005 0.000 1.006 115 R HN 0.559 nan 8.270 nan 0.000 0.452 116 S N 4.842 120.479 115.700 -0.105 0.000 2.746 116 S HA 0.320 4.790 4.470 -0.000 0.000 0.273 116 S C -2.501 172.001 174.600 -0.163 0.000 1.172 116 S CA -1.794 56.288 58.200 -0.196 0.000 1.116 116 S CB 0.956 63.871 63.200 -0.475 0.000 1.057 116 S HN 0.333 nan 8.310 nan 0.000 0.483 117 P HA 0.233 nan 4.420 nan 0.000 0.262 117 P C -0.655 176.512 177.300 -0.222 0.000 1.182 117 P CA 0.131 63.060 63.100 -0.284 0.000 0.761 117 P CB -0.040 31.404 31.700 -0.426 0.000 0.795 118 F N 0.101 119.797 119.950 -0.423 0.000 2.754 118 F HA 0.828 5.354 4.527 -0.000 0.000 0.320 118 F C 0.037 175.580 175.800 -0.429 0.000 1.156 118 F CA -0.331 57.515 58.000 -0.257 0.000 0.950 118 F CB 0.818 39.720 39.000 -0.163 0.000 1.388 118 F HN 0.771 nan 8.300 nan 0.000 0.485 119 G N -0.560 107.866 108.800 -0.623 0.000 2.712 119 G HA2 0.480 4.439 3.960 -0.000 0.000 0.683 119 G HA3 0.480 4.439 3.960 -0.000 0.000 0.683 119 G C -0.719 173.927 174.900 -0.424 0.000 1.320 119 G CA -0.185 44.320 45.100 -0.992 0.000 0.847 119 G HN 2.275 nan 8.290 nan 0.000 0.553 120 G N -1.679 107.040 108.800 -0.134 0.000 2.695 120 G HA2 1.096 5.055 3.960 -0.000 0.000 0.290 120 G HA3 1.096 5.055 3.960 -0.000 0.000 0.290 120 G C 0.347 175.371 174.900 0.206 0.000 1.410 120 G CA 1.032 46.186 45.100 0.089 0.000 0.844 120 G HN 2.863 nan 8.290 nan 0.000 0.478 130 D N 2.216 122.398 120.400 -0.363 0.000 2.382 130 D HA 0.327 4.967 4.640 -0.000 0.000 0.245 130 D C -0.047 176.313 176.300 0.100 0.000 1.120 130 D CA 0.458 54.389 54.000 -0.115 0.000 0.890 130 D CB 0.706 41.470 40.800 -0.060 0.000 1.201 130 D HN -0.059 nan 8.370 nan 0.000 0.433 131 S N 1.384 117.212 115.700 0.213 0.000 2.411 131 S HA 0.197 4.667 4.470 -0.000 0.000 0.304 131 S C 0.640 175.306 174.600 0.110 0.000 1.098 131 S CA -0.451 57.886 58.200 0.227 0.000 1.068 131 S CB -0.148 63.243 63.200 0.319 0.000 1.032 131 S HN 0.320 nan 8.310 nan 0.000 0.511 132 L N 3.563 124.814 121.223 0.047 0.000 2.910 132 L HA 0.209 4.549 4.340 -0.000 0.000 0.252 132 L C 2.283 179.207 176.870 0.090 0.000 1.195 132 L CA -0.150 54.698 54.840 0.013 0.000 1.003 132 L CB -0.021 41.885 42.059 -0.254 0.000 1.328 132 L HN 0.572 nan 8.230 nan 0.000 0.540 133 E N 1.121 121.336 120.200 0.024 0.000 2.209 133 E HA -0.194 4.155 4.350 -0.000 0.000 0.196 133 E C 1.800 178.391 176.600 -0.016 0.000 0.993 133 E CA 1.601 57.974 56.400 -0.044 0.000 0.819 133 E CB -0.202 29.407 29.700 -0.152 0.000 0.745 133 E HN 0.407 nan 8.360 nan 0.000 0.477 134 G N 1.593 110.407 108.800 0.024 0.000 2.448 134 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.219 134 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.219 134 G C 1.767 176.680 174.900 0.021 0.000 1.127 134 G CA 0.923 46.038 45.100 0.025 0.000 0.766 134 G HN 0.248 nan 8.290 nan 0.000 0.552 135 L N 0.522 121.765 121.223 0.033 0.000 2.102 135 L HA -0.009 4.331 4.340 -0.000 0.000 0.202 135 L C 3.054 179.942 176.870 0.031 0.000 1.076 135 L CA 0.907 55.768 54.840 0.035 0.000 0.761 135 L CB -0.634 41.448 42.059 0.037 0.000 0.921 135 L HN 0.212 nan 8.230 nan 0.000 0.444 136 V N -2.349 117.594 119.914 0.048 0.000 2.626 136 V HA -0.064 4.056 4.120 -0.000 0.000 0.252 136 V C 2.452 178.544 176.094 -0.003 0.000 1.067 136 V CA 1.351 63.676 62.300 0.042 0.000 1.081 136 V CB -1.256 30.613 31.823 0.077 0.000 0.686 136 V HN 0.310 nan 8.190 nan 0.000 0.468 137 A N -0.323 122.483 122.820 -0.023 0.000 2.216 137 A HA -0.062 4.258 4.320 -0.000 0.000 0.214 137 A C 2.096 179.662 177.584 -0.030 0.000 1.160 137 A CA 1.210 53.220 52.037 -0.044 0.000 0.725 137 A CB -0.480 18.478 19.000 -0.071 0.000 0.784 137 A HN 0.697 nan 8.150 nan 0.000 0.472 138 Q N -1.078 118.713 119.800 -0.016 0.000 2.319 138 Q HA 0.039 4.379 4.340 -0.000 0.000 0.202 138 Q C 0.217 176.207 176.000 -0.018 0.000 0.896 138 Q CA 0.020 55.814 55.803 -0.014 0.000 0.942 138 Q CB 0.248 28.983 28.738 -0.005 0.000 1.083 138 Q HN 0.626 nan 8.270 nan 0.000 0.510 139 Q N 2.182 121.972 119.800 -0.017 0.000 2.360 139 Q HA 0.231 4.571 4.340 -0.000 0.000 0.254 139 Q C -2.527 173.454 176.000 -0.032 0.000 0.975 139 Q CA -2.278 53.512 55.803 -0.022 0.000 0.912 139 Q CB 1.028 29.761 28.738 -0.009 0.000 1.212 139 Q HN -0.122 nan 8.270 nan 0.000 0.452 140 P HA 0.197 nan 4.420 nan 0.000 0.266 140 P C 0.266 177.537 177.300 -0.048 0.000 1.195 140 P CA 0.817 63.884 63.100 -0.055 0.000 0.768 140 P CB 0.860 32.507 31.700 -0.088 0.000 0.838 141 G N 1.176 109.961 108.800 -0.025 0.000 2.179 141 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.220 141 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.220 141 G C -0.357 174.548 174.900 0.008 0.000 0.990 141 G CA -0.450 44.650 45.100 -0.001 0.000 0.646 141 G HN 0.532 nan 8.290 nan 0.000 0.517 142 L N 0.231 121.452 121.223 -0.003 0.000 2.370 142 L HA 0.689 5.028 4.340 -0.000 0.000 0.266 142 L C -0.361 176.501 176.870 -0.014 0.000 1.002 142 L CA -0.955 53.882 54.840 -0.005 0.000 0.818 142 L CB 1.854 43.908 42.059 -0.009 0.000 1.325 142 L HN 0.032 nan 8.230 nan 0.000 0.418 143 K N 2.489 122.880 120.400 -0.014 0.000 2.259 143 K HA 0.636 4.955 4.320 -0.000 0.000 0.252 143 K C -1.462 175.113 176.600 -0.041 0.000 0.936 143 K CA -0.724 55.549 56.287 -0.024 0.000 0.810 143 K CB 2.726 35.221 32.500 -0.009 0.000 1.143 143 K HN 0.231 nan 8.250 nan 0.000 0.427 144 V N 2.938 122.812 119.914 -0.067 0.000 2.407 144 V HA 0.353 4.473 4.120 -0.000 0.000 0.291 144 V C -0.627 175.392 176.094 -0.125 0.000 1.018 144 V CA -0.908 61.325 62.300 -0.111 0.000 0.842 144 V CB 1.617 33.353 31.823 -0.144 0.000 0.996 144 V HN 0.450 nan 8.190 nan 0.000 0.426 145 V N 6.256 126.091 119.914 -0.131 0.000 2.604 145 V HA 0.586 4.706 4.120 -0.000 0.000 0.305 145 V C -0.399 175.518 176.094 -0.295 0.000 1.043 145 V CA -0.430 61.788 62.300 -0.136 0.000 0.888 145 V CB 2.150 33.985 31.823 0.019 0.000 0.995 145 V HN 0.750 nan 8.190 nan 0.000 0.429 146 I N 6.035 126.463 120.570 -0.237 0.000 2.583 146 I HA 0.330 4.500 4.170 -0.000 0.000 0.276 146 I C -2.606 173.439 176.117 -0.121 0.000 1.089 146 I CA -1.515 59.662 61.300 -0.204 0.000 1.103 146 I CB 2.131 40.117 38.000 -0.022 0.000 1.209 146 I HN 0.421 nan 8.210 nan 0.000 0.484 147 P HA 0.144 nan 4.420 nan 0.000 0.275 147 P C 0.440 177.737 177.300 -0.005 0.000 1.228 147 P CA -0.133 62.921 63.100 -0.078 0.000 0.786 147 P CB 1.619 33.263 31.700 -0.094 0.000 0.927 148 S N -0.288 115.450 115.700 0.064 0.000 2.578 148 S HA 0.164 4.634 4.470 -0.000 0.000 0.228 148 S C 0.578 175.273 174.600 0.158 0.000 1.022 148 S CA 0.086 58.335 58.200 0.082 0.000 0.967 148 S CB -0.444 62.808 63.200 0.087 0.000 0.914 148 S HN 0.661 nan 8.310 nan 0.000 0.515 149 T N -1.806 112.855 114.554 0.179 0.000 2.896 149 T HA 0.618 4.968 4.350 -0.000 0.000 0.297 149 T C -2.784 171.982 174.700 0.111 0.000 1.108 149 T CA -1.737 60.503 62.100 0.234 0.000 1.004 149 T CB 1.574 70.642 68.868 0.334 0.000 1.159 149 T HN -0.275 nan 8.240 nan 0.000 0.499 150 P HA -0.093 nan 4.420 nan 0.000 0.215 150 P C 1.044 178.413 177.300 0.116 0.000 1.153 150 P CA 0.896 63.995 63.100 -0.003 0.000 0.853 150 P CB -0.146 31.474 31.700 -0.134 0.000 0.788 151 Y N 0.744 121.083 120.300 0.065 0.000 2.181 151 Y HA -0.203 4.346 4.550 -0.000 0.000 0.288 151 Y C 1.861 177.892 175.900 0.218 0.000 1.146 151 Y CA 1.701 59.899 58.100 0.164 0.000 1.164 151 Y CB -0.685 37.845 38.460 0.116 0.000 0.982 151 Y HN -0.109 nan 8.280 nan 0.000 0.515 152 D N 0.116 120.683 120.400 0.278 0.000 2.117 152 D HA -0.157 4.483 4.640 -0.000 0.000 0.198 152 D C 2.314 178.676 176.300 0.103 0.000 0.982 152 D CA 1.337 55.449 54.000 0.187 0.000 0.828 152 D CB -0.593 40.331 40.800 0.206 0.000 0.967 152 D HN 0.481 nan 8.370 nan 0.000 0.464 153 A N 1.461 124.357 122.820 0.126 0.000 1.873 153 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 153 A C 2.116 179.776 177.584 0.126 0.000 1.193 153 A CA 2.334 54.496 52.037 0.208 0.000 0.629 153 A CB -0.599 18.514 19.000 0.188 0.000 0.826 153 A HN 0.243 nan 8.150 nan 0.000 0.447 154 K N -0.888 119.489 120.400 -0.038 0.000 2.002 154 K HA -0.073 4.247 4.320 -0.000 0.000 0.209 154 K C 2.076 178.436 176.600 -0.400 0.000 1.048 154 K CA 1.658 57.822 56.287 -0.205 0.000 0.930 154 K CB -0.703 31.672 32.500 -0.208 0.000 0.714 154 K HN 0.326 nan 8.250 nan 0.000 0.438 155 G N 1.276 109.735 108.800 -0.569 0.000 2.418 155 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.217 155 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.217 155 G C 1.531 176.282 174.900 -0.247 0.000 1.158 155 G CA 0.840 45.571 45.100 -0.614 0.000 0.771 155 G HN 0.247 nan 8.290 nan 0.000 0.545 156 L N -0.439 120.738 121.223 -0.077 0.000 2.093 156 L HA -0.002 4.338 4.340 -0.000 0.000 0.208 156 L C 2.654 179.525 176.870 0.002 0.000 1.085 156 L CA 0.298 55.173 54.840 0.058 0.000 0.755 156 L CB -0.286 41.902 42.059 0.214 0.000 0.904 156 L HN 0.208 nan 8.230 nan 0.000 0.435 157 L N -0.058 121.065 121.223 -0.167 0.000 2.072 157 L HA -0.136 4.204 4.340 -0.000 0.000 0.205 157 L C 2.267 178.915 176.870 -0.370 0.000 1.079 157 L CA 1.630 56.124 54.840 -0.576 0.000 0.752 157 L CB -0.335 41.266 42.059 -0.763 0.000 0.906 157 L HN 0.073 nan 8.230 nan 0.000 0.436 158 I N -1.205 119.189 120.570 -0.293 0.000 2.163 158 I HA -0.340 3.830 4.170 -0.000 0.000 0.243 158 I C 2.473 178.487 176.117 -0.172 0.000 1.085 158 I CA 1.453 62.611 61.300 -0.236 0.000 1.347 158 I CB -0.452 37.389 38.000 -0.264 0.000 1.044 158 I HN 0.198 nan 8.210 nan 0.000 0.408 159 S N 0.481 116.092 115.700 -0.148 0.000 2.365 159 S HA -0.263 4.207 4.470 -0.000 0.000 0.225 159 S C 2.216 176.771 174.600 -0.075 0.000 1.039 159 S CA 1.616 59.764 58.200 -0.086 0.000 1.033 159 S CB -0.425 62.743 63.200 -0.053 0.000 0.887 159 S HN 0.570 nan 8.310 nan 0.000 0.447 160 A N 1.160 123.922 122.820 -0.097 0.000 1.902 160 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 160 A C 2.068 179.591 177.584 -0.101 0.000 1.181 160 A CA 1.353 53.340 52.037 -0.085 0.000 0.623 160 A CB -0.712 18.221 19.000 -0.113 0.000 0.818 160 A HN 0.522 nan 8.150 nan 0.000 0.443 161 I N -1.160 119.320 120.570 -0.149 0.000 2.286 161 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 161 I C 2.654 178.731 176.117 -0.066 0.000 1.115 161 I CA 1.248 62.475 61.300 -0.121 0.000 1.392 161 I CB -0.311 37.595 38.000 -0.157 0.000 1.065 161 I HN 0.262 nan 8.210 nan 0.000 0.418 162 R N 0.310 120.772 120.500 -0.063 0.000 2.235 162 R HA -0.052 4.288 4.340 -0.000 0.000 0.213 162 R C 0.739 177.035 176.300 -0.006 0.000 1.059 162 R CA 0.244 56.325 56.100 -0.032 0.000 0.997 162 R CB -0.217 30.060 30.300 -0.039 0.000 0.884 162 R HN 0.323 nan 8.270 nan 0.000 0.462 163 D N 0.729 121.124 120.400 -0.009 0.000 2.425 163 D HA -0.040 4.600 4.640 -0.000 0.000 0.247 163 D C 0.033 176.360 176.300 0.045 0.000 1.147 163 D CA 0.205 54.213 54.000 0.013 0.000 0.879 163 D CB 0.695 41.498 40.800 0.005 0.000 1.179 163 D HN 0.001 nan 8.370 nan 0.000 0.456 164 N N 2.971 121.716 118.700 0.074 0.000 2.370 164 N HA 0.039 4.779 4.740 -0.000 0.000 0.198 164 N C -0.653 174.982 175.510 0.207 0.000 1.156 164 N CA 0.231 53.382 53.050 0.168 0.000 0.839 164 N CB 0.487 39.064 38.487 0.151 0.000 0.989 164 N HN 0.494 nan 8.380 nan 0.000 0.468 165 D N -0.263 120.203 120.400 0.110 0.000 2.531 165 D HA 0.337 4.977 4.640 -0.000 0.000 0.244 165 D C -2.729 173.602 176.300 0.051 0.000 1.090 165 D CA -1.486 52.569 54.000 0.093 0.000 0.989 165 D CB 2.081 42.927 40.800 0.076 0.000 1.433 165 D HN -0.187 nan 8.370 nan 0.000 0.492 166 P HA 0.071 nan 4.420 nan 0.000 0.267 166 P C -0.668 176.636 177.300 0.007 0.000 1.205 166 P CA -0.003 63.108 63.100 0.018 0.000 0.765 166 P CB 0.594 32.306 31.700 0.019 0.000 0.828 167 V N 5.528 125.440 119.914 -0.003 0.000 2.487 167 V HA 0.315 4.435 4.120 -0.000 0.000 0.298 167 V C 0.134 176.223 176.094 -0.008 0.000 1.028 167 V CA -0.690 61.610 62.300 -0.000 0.000 0.860 167 V CB 1.809 33.640 31.823 0.013 0.000 0.991 167 V HN 0.360 nan 8.190 nan 0.000 0.427 168 I N 4.802 125.352 120.570 -0.033 0.000 2.325 168 I HA 0.329 4.499 4.170 -0.000 0.000 0.291 168 I C -0.504 175.579 176.117 -0.056 0.000 1.019 168 I CA -0.065 61.181 61.300 -0.090 0.000 1.302 168 I CB 0.660 38.549 38.000 -0.185 0.000 1.401 168 I HN 0.566 nan 8.210 nan 0.000 0.485 169 F N 7.778 127.601 119.950 -0.212 0.000 2.325 169 F HA 0.470 4.997 4.527 -0.000 0.000 0.369 169 F C -0.530 175.147 175.800 -0.205 0.000 1.095 169 F CA -0.594 57.304 58.000 -0.171 0.000 1.082 169 F CB 0.729 39.652 39.000 -0.128 0.000 1.289 169 F HN 0.255 nan 8.300 nan 0.000 0.462 170 L N 5.787 126.730 121.223 -0.467 0.000 2.265 170 L HA 0.354 4.693 4.340 -0.000 0.000 0.288 170 L C -0.380 176.383 176.870 -0.178 0.000 1.058 170 L CA -0.216 54.390 54.840 -0.390 0.000 0.809 170 L CB 1.055 42.738 42.059 -0.627 0.000 1.179 170 L HN 0.517 nan 8.230 nan 0.000 0.429 171 E N 2.570 122.745 120.200 -0.043 0.000 2.102 171 E HA 0.175 4.525 4.350 -0.000 0.000 0.263 171 E C -0.706 175.594 176.600 -0.499 0.000 0.894 171 E CA -0.617 55.635 56.400 -0.247 0.000 0.746 171 E CB 0.980 30.545 29.700 -0.225 0.000 1.129 171 E HN 0.362 nan 8.360 nan 0.000 0.416 172 H N 4.641 123.312 119.070 -0.665 0.000 2.899 172 H HA 0.051 4.607 4.556 -0.000 0.000 0.303 172 H C 1.034 175.801 175.328 -0.936 0.000 1.042 172 H CA 0.303 55.716 56.048 -1.057 0.000 1.479 172 H CB 0.704 30.003 29.762 -0.771 0.000 1.493 172 H HN 0.684 nan 8.280 nan 0.000 0.534 173 L N 4.114 124.891 121.223 -0.743 0.000 2.042 173 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 173 L C 2.636 179.405 176.870 -0.169 0.000 1.076 173 L CA 1.497 56.012 54.840 -0.541 0.000 0.749 173 L CB -0.267 41.551 42.059 -0.402 0.000 0.893 173 L HN 0.547 nan 8.230 nan 0.000 0.432 174 K N 0.627 121.059 120.400 0.053 0.000 2.209 174 K HA -0.151 4.169 4.320 -0.000 0.000 0.204 174 K C 1.841 178.405 176.600 -0.061 0.000 1.048 174 K CA 1.116 57.409 56.287 0.010 0.000 0.940 174 K CB 0.042 32.526 32.500 -0.027 0.000 0.729 174 K HN 0.321 nan 8.250 nan 0.000 0.451 175 L N -0.180 120.965 121.223 -0.130 0.000 2.567 175 L HA 0.015 4.354 4.340 -0.000 0.000 0.225 175 L C 1.454 178.317 176.870 -0.012 0.000 1.119 175 L CA -0.213 54.570 54.840 -0.094 0.000 0.871 175 L CB -0.193 41.783 42.059 -0.139 0.000 1.036 175 L HN 0.094 nan 8.230 nan 0.000 0.459 176 Y N 1.263 121.521 120.300 -0.070 0.000 2.151 176 Y HA -0.209 4.340 4.550 -0.000 0.000 0.284 176 Y C 2.138 178.013 175.900 -0.043 0.000 1.166 176 Y CA 1.334 59.392 58.100 -0.071 0.000 1.163 176 Y CB -0.107 38.284 38.460 -0.115 0.000 0.974 176 Y HN 0.102 nan 8.280 nan 0.000 0.511 177 R N -1.174 119.411 120.500 0.142 0.000 2.566 177 R HA 0.113 4.453 4.340 -0.000 0.000 0.388 177 R C 1.855 178.193 176.300 0.062 0.000 0.989 177 R CA 0.658 56.803 56.100 0.075 0.000 1.164 177 R CB 0.254 30.596 30.300 0.071 0.000 1.459 177 R HN 0.216 nan 8.270 nan 0.000 0.553 178 S N 0.848 116.592 115.700 0.074 0.000 2.400 178 S HA -0.105 4.365 4.470 -0.000 0.000 0.232 178 S C 0.512 175.229 174.600 0.195 0.000 1.025 178 S CA 0.702 58.951 58.200 0.082 0.000 0.993 178 S CB -0.369 62.853 63.200 0.037 0.000 0.808 178 S HN 0.338 nan 8.310 nan 0.000 0.478 179 F N -0.777 119.140 119.950 -0.056 0.000 2.703 179 F HA 0.680 5.207 4.527 -0.000 0.000 0.308 179 F C -1.008 174.788 175.800 -0.007 0.000 1.126 179 F CA -1.686 56.288 58.000 -0.043 0.000 0.959 179 F CB 0.915 39.871 39.000 -0.073 0.000 1.297 179 F HN -0.207 nan 8.300 nan 0.000 0.441 180 R N 2.185 122.614 120.500 -0.119 0.000 2.457 180 R HA 0.616 4.956 4.340 -0.000 0.000 0.284 180 R C -1.026 175.131 176.300 -0.238 0.000 1.024 180 R CA -0.886 55.090 56.100 -0.207 0.000 1.025 180 R CB 1.675 31.943 30.300 -0.053 0.000 1.063 180 R HN 0.864 nan 8.270 nan 0.000 0.493 181 Q N 1.200 120.861 119.800 -0.232 0.000 2.472 181 Q HA 0.100 4.440 4.340 -0.000 0.000 0.281 181 Q C -1.593 174.390 176.000 -0.030 0.000 0.997 181 Q CA -0.763 54.974 55.803 -0.112 0.000 0.828 181 Q CB 2.236 30.843 28.738 -0.219 0.000 1.443 181 Q HN 0.481 nan 8.270 nan 0.000 0.390 182 E N 1.631 121.841 120.200 0.017 0.000 2.328 182 E HA 0.276 4.626 4.350 -0.000 0.000 0.265 182 E C -1.654 174.998 176.600 0.087 0.000 1.057 182 E CA 0.169 56.587 56.400 0.031 0.000 0.916 182 E CB 0.720 30.428 29.700 0.013 0.000 0.993 182 E HN 0.310 nan 8.360 nan 0.000 0.446 183 V N 8.096 128.071 119.914 0.102 0.000 2.407 183 V HA 0.348 4.468 4.120 -0.000 0.000 0.291 183 V C -2.151 174.014 176.094 0.119 0.000 1.018 183 V CA -2.189 60.218 62.300 0.179 0.000 0.842 183 V CB 1.653 33.574 31.823 0.164 0.000 0.996 183 V HN 0.763 nan 8.190 nan 0.000 0.426 184 P HA 0.039 nan 4.420 nan 0.000 0.263 184 P C -0.126 177.241 177.300 0.113 0.000 1.175 184 P CA 0.260 63.372 63.100 0.020 0.000 0.761 184 P CB 0.617 32.220 31.700 -0.162 0.000 0.794 185 E N 2.026 122.275 120.200 0.082 0.000 2.392 185 E HA 0.470 4.819 4.350 -0.000 0.000 0.256 185 E C 0.729 177.393 176.600 0.107 0.000 1.145 185 E CA 0.886 57.339 56.400 0.087 0.000 0.929 185 E CB 0.053 29.786 29.700 0.055 0.000 0.998 185 E HN 0.665 nan 8.360 nan 0.000 0.442 186 G N 1.525 110.379 108.800 0.091 0.000 2.860 186 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.553 186 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.553 186 G C -0.794 174.179 174.900 0.122 0.000 1.439 186 G CA -0.054 45.097 45.100 0.086 0.000 0.879 186 G HN 0.717 nan 8.290 nan 0.000 0.545 187 E N -0.525 119.722 120.200 0.079 0.000 2.354 187 E HA 0.657 5.007 4.350 -0.000 0.000 0.269 187 E C 0.002 176.689 176.600 0.145 0.000 1.036 187 E CA -0.307 56.116 56.400 0.039 0.000 0.876 187 E CB 0.837 30.529 29.700 -0.013 0.000 1.009 187 E HN 1.514 nan 8.360 nan 0.000 0.416 188 Y N -1.100 119.172 120.300 -0.046 0.000 2.609 188 Y HA 0.615 5.165 4.550 -0.000 0.000 0.336 188 Y C -1.089 174.772 175.900 -0.065 0.000 1.129 188 Y CA -1.031 57.044 58.100 -0.042 0.000 1.040 188 Y CB 1.376 39.814 38.460 -0.037 0.000 1.310 188 Y HN 0.667 nan 8.280 nan 0.000 0.460 189 T N 0.202 114.762 114.554 0.009 0.000 2.908 189 T HA 0.810 5.160 4.350 -0.000 0.000 0.290 189 T C -1.017 173.708 174.700 0.042 0.000 1.034 189 T CA -0.720 61.333 62.100 -0.079 0.000 1.010 189 T CB 1.857 70.700 68.868 -0.041 0.000 1.068 189 T HN 0.738 nan 8.240 nan 0.000 0.481 190 I N 2.230 122.798 120.570 -0.003 0.000 2.465 190 I HA 0.421 4.590 4.170 -0.000 0.000 0.291 190 I C -2.497 173.644 176.117 0.039 0.000 1.014 190 I CA -2.884 58.455 61.300 0.066 0.000 1.093 190 I CB 2.528 40.581 38.000 0.089 0.000 1.267 190 I HN 0.440 nan 8.210 nan 0.000 0.431 191 P HA 0.223 nan 4.420 nan 0.000 0.271 191 P C -0.557 176.763 177.300 0.033 0.000 1.218 191 P CA -0.119 63.002 63.100 0.034 0.000 0.780 191 P CB 0.551 32.273 31.700 0.036 0.000 0.901 192 I N 1.502 122.085 120.570 0.023 0.000 2.474 192 I HA 0.308 4.478 4.170 -0.000 0.000 0.287 192 I C 1.428 177.554 176.117 0.014 0.000 1.048 192 I CA 0.660 61.973 61.300 0.021 0.000 1.383 192 I CB 0.022 38.032 38.000 0.017 0.000 1.412 192 I HN 0.702 nan 8.210 nan 0.000 0.531 193 G N 4.204 113.010 108.800 0.009 0.000 2.134 193 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.209 193 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.209 193 G C -0.139 174.767 174.900 0.009 0.000 0.993 193 G CA -0.309 44.792 45.100 0.002 0.000 0.669 193 G HN 0.592 nan 8.290 nan 0.000 0.519 194 K N 0.560 120.972 120.400 0.020 0.000 2.502 194 K HA 0.803 5.122 4.320 -0.000 0.000 0.254 194 K C 0.435 177.058 176.600 0.038 0.000 0.947 194 K CA 0.285 56.590 56.287 0.030 0.000 0.834 194 K CB 1.220 33.744 32.500 0.040 0.000 1.112 194 K HN 0.760 nan 8.250 nan 0.000 0.427 195 A N 3.061 125.901 122.820 0.034 0.000 2.246 195 A HA 0.585 4.904 4.320 -0.000 0.000 0.291 195 A C -0.811 176.803 177.584 0.051 0.000 1.103 195 A CA -0.148 51.914 52.037 0.042 0.000 0.844 195 A CB 0.286 19.306 19.000 0.033 0.000 1.136 195 A HN 0.892 nan 8.150 nan 0.000 0.500 196 D N -0.776 119.658 120.400 0.056 0.000 2.753 196 D HA 0.286 4.926 4.640 -0.000 0.000 0.224 196 D C -1.052 175.273 176.300 0.042 0.000 1.213 196 D CA -0.531 53.501 54.000 0.052 0.000 0.833 196 D CB 0.598 41.438 40.800 0.068 0.000 1.607 196 D HN 0.195 nan 8.370 nan 0.000 0.463 197 I N 2.213 122.802 120.570 0.031 0.000 2.421 197 I HA 0.059 4.229 4.170 -0.000 0.000 0.291 197 I C 1.495 177.623 176.117 0.018 0.000 1.089 197 I CA -0.212 61.100 61.300 0.021 0.000 1.354 197 I CB 0.442 38.450 38.000 0.014 0.000 1.413 197 I HN 0.338 nan 8.210 nan 0.000 0.513 198 K N 5.310 125.721 120.400 0.019 0.000 2.262 198 K HA 0.106 4.426 4.320 -0.000 0.000 0.200 198 K C 0.804 177.403 176.600 -0.001 0.000 1.049 198 K CA 0.490 56.785 56.287 0.014 0.000 0.979 198 K CB 0.536 33.048 32.500 0.020 0.000 0.773 198 K HN 0.521 nan 8.250 nan 0.000 0.474 199 R N 1.021 121.519 120.500 -0.002 0.000 2.548 199 R HA 0.144 4.484 4.340 -0.000 0.000 0.280 199 R C -1.330 174.967 176.300 -0.005 0.000 1.061 199 R CA -0.294 55.801 56.100 -0.008 0.000 0.915 199 R CB 1.767 32.059 30.300 -0.015 0.000 1.210 199 R HN -0.071 nan 8.270 nan 0.000 0.442 200 E N 1.630 121.826 120.200 -0.006 0.000 2.343 200 E HA 0.505 4.855 4.350 -0.000 0.000 0.269 200 E C -0.650 175.948 176.600 -0.004 0.000 1.047 200 E CA -0.100 56.298 56.400 -0.004 0.000 0.874 200 E CB 1.356 31.053 29.700 -0.004 0.000 1.033 200 E HN 0.781 nan 8.360 nan 0.000 0.409 201 G N 0.351 109.149 108.800 -0.002 0.000 2.559 201 G HA2 0.469 4.429 3.960 -0.000 0.000 0.291 201 G HA3 0.469 4.429 3.960 -0.000 0.000 0.291 201 G C -0.552 174.348 174.900 -0.001 0.000 1.424 201 G CA 0.170 45.269 45.100 -0.002 0.000 0.786 201 G HN 0.466 nan 8.290 nan 0.000 0.485 202 K N -1.207 119.192 120.400 -0.000 0.000 2.502 202 K HA 0.314 4.633 4.320 -0.000 0.000 0.211 202 K C 1.137 177.739 176.600 0.002 0.000 1.259 202 K CA 1.276 57.563 56.287 0.001 0.000 0.983 202 K CB 0.186 32.686 32.500 0.001 0.000 1.054 202 K HN 0.382 nan 8.250 nan 0.000 0.572 203 D N -0.674 119.727 120.400 0.002 0.000 2.379 203 D HA 0.270 4.910 4.640 -0.000 0.000 0.218 203 D C 0.081 176.383 176.300 0.003 0.000 1.006 203 D CA 0.479 54.481 54.000 0.004 0.000 0.893 203 D CB 1.128 41.931 40.800 0.004 0.000 1.019 203 D HN 0.458 nan 8.370 nan 0.000 0.503 204 I N 0.538 121.108 120.570 0.000 0.000 2.710 204 I HA 0.090 4.259 4.170 -0.000 0.000 0.290 204 I C -1.402 174.713 176.117 -0.004 0.000 1.318 204 I CA -0.239 61.059 61.300 -0.003 0.000 1.045 204 I CB 2.213 40.211 38.000 -0.003 0.000 1.307 204 I HN -0.318 nan 8.210 nan 0.000 0.424 205 T N 7.857 122.408 114.554 -0.005 0.000 2.780 205 T HA 0.532 4.881 4.350 -0.000 0.000 0.294 205 T C -0.118 174.580 174.700 -0.004 0.000 0.949 205 T CA -0.053 62.045 62.100 -0.003 0.000 1.074 205 T CB 0.483 69.350 68.868 -0.002 0.000 0.910 205 T HN 0.277 nan 8.240 nan 0.000 0.501 206 I N 4.479 125.049 120.570 -0.001 0.000 2.382 206 I HA 0.394 4.564 4.170 -0.000 0.000 0.285 206 I C -0.405 175.717 176.117 0.009 0.000 1.007 206 I CA -0.698 60.601 61.300 -0.002 0.000 1.142 206 I CB 1.174 39.169 38.000 -0.008 0.000 1.289 206 I HN 0.469 nan 8.210 nan 0.000 0.453 207 I N 6.138 126.718 120.570 0.017 0.000 2.312 207 I HA 0.616 4.785 4.170 -0.000 0.000 0.290 207 I C 0.316 176.469 176.117 0.060 0.000 1.008 207 I CA 0.109 61.434 61.300 0.042 0.000 1.226 207 I CB 1.337 39.365 38.000 0.046 0.000 1.371 207 I HN 0.649 nan 8.210 nan 0.000 0.468 208 A N 6.147 129.014 122.820 0.078 0.000 2.532 208 A HA 0.953 5.273 4.320 -0.000 0.000 0.290 208 A C -1.507 176.186 177.584 0.182 0.000 1.143 208 A CA -0.484 51.590 52.037 0.062 0.000 0.728 208 A CB 1.662 20.656 19.000 -0.011 0.000 1.317 208 A HN 0.680 nan 8.150 nan 0.000 0.414 209 Y N -2.579 117.736 120.300 0.025 0.000 2.670 209 Y HA 0.719 5.269 4.550 -0.000 0.000 0.334 209 Y C 0.592 176.526 175.900 0.056 0.000 1.185 209 Y CA -0.658 57.462 58.100 0.032 0.000 1.053 209 Y CB 0.237 38.711 38.460 0.023 0.000 1.298 209 Y HN 2.367 nan 8.280 nan 0.000 0.459 210 G N 0.921 109.842 108.800 0.202 0.000 2.550 210 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.277 210 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.277 210 G C 0.941 175.818 174.900 -0.040 0.000 1.190 210 G CA 1.056 46.248 45.100 0.154 0.000 0.971 210 G HN 1.900 nan 8.290 nan 0.000 0.559 211 A N -1.209 121.502 122.820 -0.183 0.000 2.168 211 A HA 0.303 4.622 4.320 -0.000 0.000 0.215 211 A C 2.284 179.793 177.584 -0.124 0.000 1.152 211 A CA 2.289 54.148 52.037 -0.297 0.000 0.716 211 A CB -0.304 18.315 19.000 -0.635 0.000 0.794 211 A HN 0.577 nan 8.150 nan 0.000 0.465 212 M N -0.497 119.030 119.600 -0.121 0.000 2.595 212 M HA 0.032 4.512 4.480 -0.000 0.000 0.248 212 M C 1.770 178.030 176.300 -0.066 0.000 1.119 212 M CA 0.574 55.812 55.300 -0.104 0.000 1.079 212 M CB -0.793 31.702 32.600 -0.175 0.000 1.472 212 M HN 0.232 nan 8.290 nan 0.000 0.501 213 V N -0.296 119.599 119.914 -0.033 0.000 2.307 213 V HA -0.277 3.843 4.120 -0.000 0.000 0.245 213 V C 2.519 178.613 176.094 -0.000 0.000 1.045 213 V CA 1.893 64.193 62.300 -0.000 0.000 1.024 213 V CB -1.071 30.773 31.823 0.035 0.000 0.651 213 V HN 0.525 nan 8.190 nan 0.000 0.449 214 H N 0.332 119.347 119.070 -0.092 0.000 2.352 214 H HA -0.167 4.388 4.556 -0.000 0.000 0.299 214 H C 2.316 177.587 175.328 -0.095 0.000 1.097 214 H CA 1.766 57.739 56.048 -0.124 0.000 1.311 214 H CB 0.228 29.898 29.762 -0.153 0.000 1.377 214 H HN 0.391 nan 8.280 nan 0.000 0.504 215 E N 0.521 120.594 120.200 -0.210 0.000 2.118 215 E HA -0.105 4.245 4.350 -0.000 0.000 0.195 215 E C 2.444 178.979 176.600 -0.109 0.000 0.992 215 E CA 0.944 57.237 56.400 -0.177 0.000 0.804 215 E CB -0.191 29.489 29.700 -0.034 0.000 0.741 215 E HN 0.430 nan 8.360 nan 0.000 0.458 216 S N 0.846 116.494 115.700 -0.086 0.000 2.387 216 S HA -0.001 4.468 4.470 -0.000 0.000 0.226 216 S C 2.165 176.725 174.600 -0.067 0.000 1.026 216 S CA 0.479 58.647 58.200 -0.054 0.000 0.972 216 S CB -0.120 63.058 63.200 -0.037 0.000 0.814 216 S HN 0.161 nan 8.310 nan 0.000 0.477 217 L N 1.309 122.473 121.223 -0.098 0.000 2.093 217 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 217 L C 2.551 179.338 176.870 -0.138 0.000 1.085 217 L CA 1.144 55.925 54.840 -0.098 0.000 0.755 217 L CB -0.357 41.650 42.059 -0.087 0.000 0.904 217 L HN 0.256 nan 8.230 nan 0.000 0.435 218 K N 0.380 120.633 120.400 -0.245 0.000 2.025 218 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 218 K C 2.188 178.720 176.600 -0.112 0.000 1.049 218 K CA 1.249 57.359 56.287 -0.296 0.000 0.933 218 K CB -0.079 32.066 32.500 -0.593 0.000 0.714 218 K HN 0.245 nan 8.250 nan 0.000 0.438 219 A N 1.123 123.944 122.820 0.001 0.000 1.908 219 A HA -0.146 4.173 4.320 -0.000 0.000 0.218 219 A C 2.296 179.895 177.584 0.025 0.000 1.181 219 A CA 2.027 54.115 52.037 0.086 0.000 0.627 219 A CB -0.811 18.227 19.000 0.064 0.000 0.818 219 A HN 0.484 nan 8.150 nan 0.000 0.445 220 A N -0.600 122.213 122.820 -0.013 0.000 2.067 220 A HA 0.274 4.594 4.320 -0.000 0.000 0.219 220 A C 2.366 179.940 177.584 -0.017 0.000 1.158 220 A CA 1.713 53.741 52.037 -0.015 0.000 0.661 220 A CB -0.699 18.287 19.000 -0.023 0.000 0.801 220 A HN 0.972 nan 8.150 nan 0.000 0.452 221 A N -0.415 122.387 122.820 -0.030 0.000 1.929 221 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 221 A C 1.916 179.492 177.584 -0.012 0.000 1.176 221 A CA 1.421 53.440 52.037 -0.031 0.000 0.628 221 A CB -0.266 18.701 19.000 -0.055 0.000 0.816 221 A HN 0.377 nan 8.150 nan 0.000 0.444 222 E N 0.185 120.389 120.200 0.007 0.000 2.107 222 E HA -0.057 4.293 4.350 -0.000 0.000 0.191 222 E C 1.938 178.551 176.600 0.022 0.000 0.982 222 E CA 0.692 57.110 56.400 0.030 0.000 0.809 222 E CB -0.392 29.359 29.700 0.085 0.000 0.756 222 E HN 0.653 nan 8.360 nan 0.000 0.459 223 L N 0.788 122.021 121.223 0.017 0.000 2.201 223 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 223 L C 2.465 179.336 176.870 0.003 0.000 1.105 223 L CA 0.832 55.677 54.840 0.008 0.000 0.775 223 L CB -0.212 41.849 42.059 0.005 0.000 0.913 223 L HN 0.059 nan 8.230 nan 0.000 0.440 224 E N 1.167 121.367 120.200 -0.000 0.000 2.023 224 E HA -0.254 4.096 4.350 -0.000 0.000 0.196 224 E C 1.983 178.582 176.600 -0.001 0.000 1.003 224 E CA 1.591 57.989 56.400 -0.003 0.000 0.809 224 E CB -0.038 29.657 29.700 -0.008 0.000 0.755 224 E HN 0.235 nan 8.360 nan 0.000 0.449 225 K N -0.027 120.373 120.400 -0.000 0.000 2.366 225 K HA -0.184 4.136 4.320 -0.000 0.000 0.202 225 K C 1.192 177.793 176.600 0.002 0.000 1.045 225 K CA 1.466 57.754 56.287 0.001 0.000 0.934 225 K CB -0.096 32.406 32.500 0.004 0.000 0.746 225 K HN 0.330 nan 8.250 nan 0.000 0.470 226 E N -0.714 119.488 120.200 0.003 0.000 2.548 226 E HA 0.095 4.444 4.350 -0.000 0.000 0.206 226 E C 0.394 176.995 176.600 0.001 0.000 1.005 226 E CA 0.089 56.491 56.400 0.002 0.000 0.951 226 E CB 1.024 30.726 29.700 0.003 0.000 1.035 226 E HN 0.385 nan 8.360 nan 0.000 0.470 227 G N 1.991 110.792 108.800 0.001 0.000 2.160 227 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.244 227 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.244 227 G C 0.036 174.936 174.900 0.001 0.000 1.022 227 G CA 0.049 45.150 45.100 0.001 0.000 0.741 227 G HN 0.250 nan 8.290 nan 0.000 0.508 228 I N 0.985 121.556 120.570 0.001 0.000 2.389 228 I HA 0.456 4.626 4.170 -0.000 0.000 0.288 228 I C 0.340 176.457 176.117 -0.000 0.000 0.999 228 I CA -0.618 60.683 61.300 0.002 0.000 1.129 228 I CB 2.102 40.103 38.000 0.002 0.000 1.288 228 I HN 0.089 nan 8.210 nan 0.000 0.444 229 S N 5.742 121.442 115.700 -0.000 0.000 2.404 229 S HA 0.681 5.150 4.470 -0.000 0.000 0.309 229 S C -0.130 174.469 174.600 -0.002 0.000 1.076 229 S CA -0.536 57.663 58.200 -0.002 0.000 1.095 229 S CB 0.300 63.499 63.200 -0.002 0.000 0.972 229 S HN 0.635 nan 8.310 nan 0.000 0.484 230 A N 4.211 127.028 122.820 -0.004 0.000 2.290 230 A HA 0.530 4.849 4.320 -0.000 0.000 0.310 230 A C -0.065 177.516 177.584 -0.005 0.000 1.202 230 A CA -0.676 51.358 52.037 -0.005 0.000 0.837 230 A CB 0.492 19.488 19.000 -0.007 0.000 1.139 230 A HN 0.838 nan 8.150 nan 0.000 0.509 231 E N 2.327 122.525 120.200 -0.003 0.000 2.130 231 E HA 0.446 4.796 4.350 -0.000 0.000 0.284 231 E C -1.225 175.375 176.600 0.000 0.000 1.018 231 E CA -0.354 56.045 56.400 -0.001 0.000 0.817 231 E CB 0.859 30.560 29.700 0.001 0.000 1.078 231 E HN 0.378 nan 8.360 nan 0.000 0.396 232 V N 5.849 125.762 119.914 -0.000 0.000 2.364 232 V HA 0.178 4.298 4.120 -0.000 0.000 0.272 232 V C -0.251 175.851 176.094 0.014 0.000 1.036 232 V CA -0.688 61.614 62.300 0.003 0.000 0.880 232 V CB 1.313 33.133 31.823 -0.005 0.000 0.991 232 V HN 0.490 nan 8.190 nan 0.000 0.460 233 V N 4.228 124.155 119.914 0.022 0.000 2.350 233 V HA 0.303 4.423 4.120 -0.000 0.000 0.276 233 V C 0.035 176.159 176.094 0.049 0.000 1.028 233 V CA -0.593 61.727 62.300 0.033 0.000 0.860 233 V CB 1.589 33.431 31.823 0.031 0.000 0.990 233 V HN 0.833 nan 8.190 nan 0.000 0.453 234 D N 3.986 124.420 120.400 0.057 0.000 2.325 234 D HA 0.241 4.881 4.640 -0.000 0.000 0.251 234 D C 0.995 177.343 176.300 0.081 0.000 1.196 234 D CA -0.028 54.020 54.000 0.080 0.000 0.866 234 D CB 1.471 42.321 40.800 0.083 0.000 1.101 234 D HN 0.402 nan 8.370 nan 0.000 0.476 235 L N 4.122 125.405 121.223 0.101 0.000 2.017 235 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 235 L C 2.054 178.946 176.870 0.037 0.000 1.073 235 L CA 0.850 55.726 54.840 0.059 0.000 0.745 235 L CB -0.190 41.892 42.059 0.039 0.000 0.894 235 L HN 0.594 nan 8.230 nan 0.000 0.432 236 R N -2.362 118.171 120.500 0.055 0.000 1.373 236 R HA -0.191 4.149 4.340 -0.000 0.000 0.053 236 R C 0.391 176.679 176.300 -0.020 0.000 0.951 236 R CA 1.928 58.049 56.100 0.035 0.000 1.972 236 R CB -1.885 28.448 30.300 0.055 0.000 0.285 236 R HN 0.309 nan 8.270 nan 0.000 0.723 237 T N 1.111 115.644 114.554 -0.034 0.000 2.779 237 T HA 0.420 4.770 4.350 -0.000 0.000 0.280 237 T C 1.114 175.743 174.700 -0.118 0.000 0.987 237 T CA 0.056 62.115 62.100 -0.068 0.000 0.966 237 T CB 2.376 71.224 68.868 -0.033 0.000 0.933 237 T HN 0.302 nan 8.240 nan 0.000 0.442 238 V N 0.829 120.628 119.914 -0.192 0.000 3.471 238 V HA 0.371 4.491 4.120 -0.000 0.000 0.258 238 V C 0.334 176.323 176.094 -0.174 0.000 1.192 238 V CA 0.456 62.597 62.300 -0.264 0.000 1.116 238 V CB -0.092 31.429 31.823 -0.504 0.000 0.792 238 V HN 0.666 nan 8.190 nan 0.000 0.459 239 Q N 1.717 121.440 119.800 -0.127 0.000 2.334 239 Q HA 0.531 4.871 4.340 -0.000 0.000 0.249 239 Q C -3.160 172.805 176.000 -0.058 0.000 0.909 239 Q CA -1.636 54.117 55.803 -0.084 0.000 0.823 239 Q CB 2.851 31.541 28.738 -0.080 0.000 1.353 239 Q HN 0.321 nan 8.270 nan 0.000 0.433 240 P HA 0.233 nan 4.420 nan 0.000 0.281 240 P C -0.565 176.711 177.300 -0.041 0.000 1.249 240 P CA -0.383 62.694 63.100 -0.037 0.000 0.810 240 P CB 1.126 32.813 31.700 -0.021 0.000 1.008 241 L N 1.371 122.570 121.223 -0.040 0.000 2.417 241 L HA 0.178 4.518 4.340 -0.000 0.000 0.268 241 L C 1.103 177.963 176.870 -0.017 0.000 1.158 241 L CA -0.111 54.708 54.840 -0.035 0.000 0.819 241 L CB -0.027 42.013 42.059 -0.032 0.000 1.112 241 L HN 0.342 nan 8.230 nan 0.000 0.458 242 D N 2.439 122.834 120.400 -0.010 0.000 2.517 242 D HA 0.088 4.728 4.640 -0.000 0.000 0.220 242 D C 1.169 177.470 176.300 0.002 0.000 1.158 242 D CA -0.241 53.760 54.000 0.001 0.000 0.992 242 D CB 0.496 41.302 40.800 0.009 0.000 1.058 242 D HN 0.266 nan 8.370 nan 0.000 0.516 243 I N 2.216 122.785 120.570 -0.001 0.000 2.151 243 I HA -0.260 3.909 4.170 -0.000 0.000 0.243 243 I C 1.924 178.043 176.117 0.003 0.000 1.080 243 I CA 1.214 62.514 61.300 -0.001 0.000 1.339 243 I CB -0.645 37.354 38.000 -0.002 0.000 1.039 243 I HN 0.472 nan 8.210 nan 0.000 0.409 244 E N 0.137 120.340 120.200 0.005 0.000 2.085 244 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 244 E C 2.112 178.717 176.600 0.008 0.000 0.994 244 E CA 1.980 58.384 56.400 0.006 0.000 0.801 244 E CB -0.176 29.529 29.700 0.008 0.000 0.743 244 E HN 0.473 nan 8.360 nan 0.000 0.453 245 T N 1.168 115.728 114.554 0.011 0.000 2.737 245 T HA -0.093 4.257 4.350 -0.000 0.000 0.265 245 T C 2.007 176.713 174.700 0.011 0.000 1.038 245 T CA 0.843 62.951 62.100 0.013 0.000 1.144 245 T CB -0.175 68.704 68.868 0.018 0.000 0.866 245 T HN 0.074 nan 8.240 nan 0.000 0.434 246 I N 0.958 121.534 120.570 0.010 0.000 2.127 246 I HA -0.159 4.011 4.170 -0.000 0.000 0.241 246 I C 2.225 178.344 176.117 0.005 0.000 1.075 246 I CA 1.056 62.361 61.300 0.008 0.000 1.334 246 I CB -0.378 37.626 38.000 0.007 0.000 1.040 246 I HN 0.164 nan 8.210 nan 0.000 0.405 247 I N 0.940 121.512 120.570 0.003 0.000 2.226 247 I HA -0.179 3.990 4.170 -0.000 0.000 0.245 247 I C 2.718 178.836 176.117 0.002 0.000 1.100 247 I CA 1.753 63.053 61.300 0.001 0.000 1.374 247 I CB -2.161 35.840 38.000 -0.000 0.000 1.057 247 I HN 0.273 nan 8.210 nan 0.000 0.413 248 G N -0.064 108.739 108.800 0.004 0.000 2.440 248 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.218 248 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.218 248 G C 1.885 176.788 174.900 0.004 0.000 1.154 248 G CA 1.254 46.357 45.100 0.004 0.000 0.767 248 G HN 0.434 nan 8.290 nan 0.000 0.552 249 S N -0.493 115.210 115.700 0.005 0.000 2.383 249 S HA -0.071 4.399 4.470 -0.000 0.000 0.227 249 S C 2.461 177.062 174.600 0.002 0.000 1.026 249 S CA 1.451 59.654 58.200 0.004 0.000 0.981 249 S CB -0.203 63.001 63.200 0.006 0.000 0.818 249 S HN 0.120 nan 8.310 nan 0.000 0.472 250 V N 1.584 121.498 119.914 -0.000 0.000 2.548 250 V HA -0.046 4.074 4.120 -0.000 0.000 0.249 250 V C 2.381 178.473 176.094 -0.003 0.000 1.055 250 V CA 1.684 63.982 62.300 -0.004 0.000 1.065 250 V CB -0.694 31.125 31.823 -0.007 0.000 0.681 250 V HN 0.502 nan 8.190 nan 0.000 0.462 251 E N 0.144 120.343 120.200 -0.001 0.000 2.106 251 E HA -0.244 4.106 4.350 -0.000 0.000 0.192 251 E C 2.215 178.816 176.600 0.001 0.000 0.984 251 E CA 1.249 57.648 56.400 -0.000 0.000 0.806 251 E CB -0.061 29.640 29.700 0.001 0.000 0.750 251 E HN 0.551 nan 8.360 nan 0.000 0.458 252 K N 0.414 120.815 120.400 0.001 0.000 1.973 252 K HA -0.142 4.178 4.320 -0.000 0.000 0.210 252 K C 2.354 178.955 176.600 0.002 0.000 1.045 252 K CA 2.041 58.330 56.287 0.002 0.000 0.937 252 K CB -0.137 32.365 32.500 0.002 0.000 0.721 252 K HN 0.162 nan 8.250 nan 0.000 0.438 253 T N -3.234 111.320 114.554 0.001 0.000 2.942 253 T HA 0.102 4.452 4.350 -0.000 0.000 0.265 253 T C 1.580 176.281 174.700 0.001 0.000 1.062 253 T CA 0.991 63.091 62.100 0.001 0.000 1.139 253 T CB -0.329 68.539 68.868 -0.000 0.000 0.883 253 T HN 0.505 nan 8.240 nan 0.000 0.468 254 G N 1.569 110.369 108.800 -0.001 0.000 2.189 254 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.267 254 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.267 254 G C 0.162 175.057 174.900 -0.009 0.000 0.975 254 G CA 0.299 45.398 45.100 -0.002 0.000 0.644 254 G HN 0.782 nan 8.290 nan 0.000 0.537 255 R N -0.543 119.950 120.500 -0.011 0.000 2.651 255 R HA 0.762 5.102 4.340 -0.000 0.000 0.278 255 R C -0.543 175.744 176.300 -0.022 0.000 1.010 255 R CA -0.043 56.045 56.100 -0.020 0.000 0.896 255 R CB 2.190 32.485 30.300 -0.008 0.000 1.211 255 R HN 0.935 nan 8.270 nan 0.000 0.456 256 A N 2.746 125.546 122.820 -0.033 0.000 2.574 256 A HA 0.723 5.043 4.320 -0.000 0.000 0.297 256 A C -1.139 176.425 177.584 -0.034 0.000 1.062 256 A CA -0.787 51.234 52.037 -0.027 0.000 0.686 256 A CB 1.305 20.291 19.000 -0.022 0.000 1.285 256 A HN 0.749 nan 8.150 nan 0.000 0.403 257 I N -1.161 119.394 120.570 -0.024 0.000 2.934 257 I HA 0.914 5.083 4.170 -0.000 0.000 0.306 257 I C -1.268 174.842 176.117 -0.012 0.000 1.110 257 I CA -1.267 60.018 61.300 -0.025 0.000 1.019 257 I CB 2.258 40.240 38.000 -0.029 0.000 1.227 257 I HN 0.303 nan 8.210 nan 0.000 0.434 258 V N 4.397 124.306 119.914 -0.009 0.000 2.540 258 V HA 0.551 4.671 4.120 -0.000 0.000 0.302 258 V C -0.280 175.812 176.094 -0.003 0.000 1.035 258 V CA -0.657 61.650 62.300 0.012 0.000 0.873 258 V CB 1.806 33.647 31.823 0.030 0.000 0.992 258 V HN 0.581 nan 8.190 nan 0.000 0.428 259 V N 5.463 125.371 119.914 -0.010 0.000 2.407 259 V HA 0.601 4.721 4.120 -0.000 0.000 0.291 259 V C -0.321 175.692 176.094 -0.135 0.000 1.018 259 V CA -0.451 61.812 62.300 -0.062 0.000 0.842 259 V CB 1.470 33.253 31.823 -0.066 0.000 0.996 259 V HN 1.058 nan 8.190 nan 0.000 0.426 260 Q N 2.365 122.082 119.800 -0.137 0.000 2.456 260 Q HA 0.577 4.917 4.340 -0.000 0.000 0.283 260 Q C 0.190 176.110 176.000 -0.134 0.000 1.084 260 Q CA -0.769 54.897 55.803 -0.228 0.000 0.801 260 Q CB 2.699 31.393 28.738 -0.074 0.000 1.434 260 Q HN 0.547 nan 8.270 nan 0.000 0.419 261 E N 0.749 120.890 120.200 -0.099 0.000 2.250 261 E HA 0.120 4.470 4.350 -0.000 0.000 0.192 261 E C 0.111 176.768 176.600 0.096 0.000 0.986 261 E CA 0.504 56.920 56.400 0.026 0.000 0.849 261 E CB 0.268 30.048 29.700 0.134 0.000 0.797 261 E HN 0.675 nan 8.360 nan 0.000 0.482 262 A N 1.112 124.006 122.820 0.124 0.000 2.406 262 A HA 0.094 4.413 4.320 -0.000 0.000 0.243 262 A C -0.091 177.541 177.584 0.079 0.000 1.082 262 A CA -0.326 51.818 52.037 0.178 0.000 0.786 262 A CB 0.274 19.386 19.000 0.186 0.000 1.029 262 A HN 0.187 nan 8.150 nan 0.000 0.495 263 Q N -0.348 119.531 119.800 0.133 0.000 2.414 263 Q HA 0.091 4.431 4.340 -0.000 0.000 0.288 263 Q C 1.447 177.461 176.000 0.023 0.000 1.086 263 Q CA 0.724 56.559 55.803 0.055 0.000 0.943 263 Q CB 0.284 29.121 28.738 0.165 0.000 1.282 263 Q HN 0.737 nan 8.270 nan 0.000 0.438 264 R N 1.470 121.957 120.500 -0.022 0.000 2.152 264 R HA -0.219 4.121 4.340 -0.000 0.000 0.232 264 R C 1.388 177.697 176.300 0.015 0.000 1.117 264 R CA 1.881 57.971 56.100 -0.015 0.000 0.981 264 R CB 0.134 30.411 30.300 -0.038 0.000 0.870 264 R HN 0.817 nan 8.270 nan 0.000 0.451 265 Q N -0.978 118.842 119.800 0.033 0.000 2.403 265 Q HA 0.230 4.570 4.340 -0.000 0.000 0.203 265 Q C 0.252 176.282 176.000 0.051 0.000 0.932 265 Q CA 0.294 56.120 55.803 0.038 0.000 0.945 265 Q CB 0.565 29.328 28.738 0.041 0.000 1.045 265 Q HN 0.261 nan 8.270 nan 0.000 0.511 266 A N 0.518 123.378 122.820 0.067 0.000 2.889 266 A HA 0.797 5.117 4.320 -0.000 0.000 0.235 266 A C 0.652 178.290 177.584 0.089 0.000 1.307 266 A CA 0.016 52.103 52.037 0.084 0.000 0.917 266 A CB 0.044 19.113 19.000 0.115 0.000 1.546 266 A HN 0.498 nan 8.150 nan 0.000 0.472 267 G N -1.362 107.504 108.800 0.111 0.000 2.641 267 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.254 267 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.254 267 G C 0.221 175.180 174.900 0.099 0.000 1.315 267 G CA 1.171 46.360 45.100 0.149 0.000 0.907 267 G HN 2.166 nan 8.290 nan 0.000 0.572 268 I N -3.404 117.239 120.570 0.122 0.000 4.225 268 I HA 0.731 4.900 4.170 -0.000 0.000 0.327 268 I C 2.100 178.253 176.117 0.061 0.000 1.422 268 I CA 1.171 62.492 61.300 0.034 0.000 1.150 268 I CB 0.234 38.179 38.000 -0.093 0.000 1.192 268 I HN 1.026 nan 8.210 nan 0.000 0.440 269 A N 1.632 124.518 122.820 0.110 0.000 1.933 269 A HA 0.064 4.384 4.320 -0.000 0.000 0.218 269 A C 2.533 180.140 177.584 0.038 0.000 1.175 269 A CA 1.898 53.986 52.037 0.085 0.000 0.628 269 A CB -0.856 18.189 19.000 0.074 0.000 0.814 269 A HN 0.594 nan 8.150 nan 0.000 0.444 270 A N 0.310 123.146 122.820 0.027 0.000 1.933 270 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 270 A C 1.919 179.506 177.584 0.005 0.000 1.175 270 A CA 1.785 53.828 52.037 0.011 0.000 0.628 270 A CB -0.594 18.412 19.000 0.010 0.000 0.814 270 A HN 0.558 nan 8.150 nan 0.000 0.444 271 N N 0.272 118.974 118.700 0.004 0.000 2.084 271 N HA -0.122 4.618 4.740 -0.000 0.000 0.190 271 N C 1.757 177.263 175.510 -0.006 0.000 1.030 271 N CA 1.694 54.741 53.050 -0.006 0.000 0.849 271 N CB -0.682 37.795 38.487 -0.017 0.000 1.012 271 N HN 0.282 nan 8.380 nan 0.000 0.423 272 V N 0.983 120.898 119.914 0.001 0.000 2.287 272 V HA -0.176 3.944 4.120 -0.000 0.000 0.248 272 V C 2.503 178.596 176.094 -0.001 0.000 1.053 272 V CA 1.243 63.545 62.300 0.003 0.000 1.027 272 V CB -0.689 31.146 31.823 0.021 0.000 0.646 272 V HN 0.051 nan 8.190 nan 0.000 0.447 273 V N 0.431 120.344 119.914 -0.001 0.000 2.261 273 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 273 V C 2.789 178.874 176.094 -0.014 0.000 1.047 273 V CA 2.122 64.415 62.300 -0.011 0.000 1.015 273 V CB -1.293 30.521 31.823 -0.015 0.000 0.642 273 V HN 0.560 nan 8.190 nan 0.000 0.446 274 A N -0.404 122.409 122.820 -0.011 0.000 1.917 274 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 274 A C 2.206 179.783 177.584 -0.011 0.000 1.182 274 A CA 2.008 54.039 52.037 -0.011 0.000 0.633 274 A CB -0.441 18.554 19.000 -0.008 0.000 0.819 274 A HN 0.597 nan 8.150 nan 0.000 0.448 275 E N -0.335 119.860 120.200 -0.010 0.000 2.072 275 E HA -0.107 4.242 4.350 -0.000 0.000 0.190 275 E C 2.057 178.652 176.600 -0.009 0.000 0.982 275 E CA 0.981 57.376 56.400 -0.009 0.000 0.803 275 E CB -0.375 29.320 29.700 -0.009 0.000 0.755 275 E HN 0.735 nan 8.360 nan 0.000 0.453 276 I N 2.028 122.591 120.570 -0.011 0.000 2.099 276 I HA -0.358 3.811 4.170 -0.000 0.000 0.239 276 I C 2.482 178.589 176.117 -0.016 0.000 1.066 276 I CA 1.783 63.076 61.300 -0.013 0.000 1.324 276 I CB -0.535 37.455 38.000 -0.016 0.000 1.037 276 I HN 0.130 nan 8.210 nan 0.000 0.401 277 N N 0.766 119.454 118.700 -0.020 0.000 2.184 277 N HA -0.305 4.435 4.740 -0.000 0.000 0.190 277 N C 1.778 177.280 175.510 -0.014 0.000 1.011 277 N CA 1.880 54.918 53.050 -0.020 0.000 0.867 277 N CB -0.155 38.319 38.487 -0.022 0.000 0.993 277 N HN 0.431 nan 8.380 nan 0.000 0.433 278 E N -0.594 119.599 120.200 -0.011 0.000 2.076 278 E HA -0.031 4.319 4.350 -0.000 0.000 0.190 278 E C 1.653 178.249 176.600 -0.007 0.000 0.979 278 E CA 0.649 57.044 56.400 -0.008 0.000 0.807 278 E CB 0.149 29.845 29.700 -0.007 0.000 0.761 278 E HN 0.453 nan 8.360 nan 0.000 0.454 279 R N -1.157 119.339 120.500 -0.007 0.000 2.307 279 R HA 0.291 4.631 4.340 -0.000 0.000 0.200 279 R C 0.585 176.882 176.300 -0.005 0.000 0.893 279 R CA 0.604 56.701 56.100 -0.005 0.000 1.042 279 R CB 1.114 31.411 30.300 -0.004 0.000 1.059 279 R HN -0.032 nan 8.270 nan 0.000 0.530 280 A N 0.352 123.168 122.820 -0.008 0.000 2.585 280 A HA 0.243 4.562 4.320 -0.000 0.000 0.281 280 A C 0.856 178.433 177.584 -0.011 0.000 0.945 280 A CA -0.412 51.620 52.037 -0.008 0.000 1.031 280 A CB -0.099 18.897 19.000 -0.008 0.000 1.221 280 A HN 0.209 nan 8.150 nan 0.000 0.496 281 I N -0.506 120.057 120.570 -0.011 0.000 2.394 281 I HA -0.137 4.033 4.170 -0.000 0.000 0.251 281 I C 1.561 177.672 176.117 -0.008 0.000 1.136 281 I CA 1.230 62.522 61.300 -0.014 0.000 1.425 281 I CB 0.172 38.164 38.000 -0.013 0.000 1.079 281 I HN 0.469 nan 8.210 nan 0.000 0.425 282 L N -0.121 121.099 121.223 -0.004 0.000 2.622 282 L HA -0.065 4.274 4.340 -0.000 0.000 0.233 282 L C 1.738 178.608 176.870 0.001 0.000 1.156 282 L CA 0.438 55.278 54.840 -0.000 0.000 0.866 282 L CB -0.350 41.710 42.059 0.001 0.000 0.980 282 L HN 0.164 nan 8.230 nan 0.000 0.448 283 S N -0.852 114.846 115.700 -0.003 0.000 2.523 283 S HA 0.267 4.736 4.470 -0.000 0.000 0.217 283 S C 0.644 175.242 174.600 -0.004 0.000 0.996 283 S CA -0.300 57.899 58.200 -0.002 0.000 0.921 283 S CB 0.309 63.507 63.200 -0.003 0.000 0.829 283 S HN 0.150 nan 8.310 nan 0.000 0.495 284 L N 2.451 123.668 121.223 -0.010 0.000 2.331 284 L HA 0.282 4.621 4.340 -0.000 0.000 0.278 284 L C 1.161 178.027 176.870 -0.006 0.000 1.106 284 L CA -0.178 54.649 54.840 -0.021 0.000 0.824 284 L CB 0.726 42.759 42.059 -0.044 0.000 1.142 284 L HN 0.112 nan 8.230 nan 0.000 0.443 285 E N 2.383 122.582 120.200 -0.001 0.000 2.431 285 E HA 0.260 4.609 4.350 -0.000 0.000 0.200 285 E C 0.012 176.648 176.600 0.060 0.000 0.995 285 E CA 0.133 56.559 56.400 0.044 0.000 0.915 285 E CB 1.169 30.900 29.700 0.052 0.000 0.930 285 E HN 0.636 nan 8.360 nan 0.000 0.496 286 A N 2.016 124.786 122.820 -0.083 0.000 2.594 286 A HA 0.526 4.846 4.320 -0.000 0.000 0.295 286 A C -2.766 174.567 177.584 -0.420 0.000 1.071 286 A CA -1.375 50.443 52.037 -0.365 0.000 0.685 286 A CB 1.187 20.060 19.000 -0.211 0.000 1.285 286 A HN -0.195 nan 8.150 nan 0.000 0.405 287 P HA 0.230 nan 4.420 nan 0.000 0.266 287 P C -0.249 176.908 177.300 -0.239 0.000 1.195 287 P CA 0.125 62.999 63.100 -0.376 0.000 0.768 287 P CB 0.439 31.895 31.700 -0.407 0.000 0.838 288 V N 4.454 124.281 119.914 -0.146 0.000 2.439 288 V HA 0.081 4.201 4.120 -0.000 0.000 0.271 288 V C 0.932 176.976 176.094 -0.084 0.000 1.040 288 V CA 0.104 62.347 62.300 -0.095 0.000 1.002 288 V CB -0.362 31.424 31.823 -0.062 0.000 1.000 288 V HN 0.361 nan 8.190 nan 0.000 0.477 289 L N 5.629 126.807 121.223 -0.075 0.000 2.365 289 L HA 0.690 5.030 4.340 -0.000 0.000 0.267 289 L C 0.245 177.089 176.870 -0.043 0.000 1.033 289 L CA -0.918 53.886 54.840 -0.060 0.000 0.802 289 L CB 1.509 43.533 42.059 -0.058 0.000 1.267 289 L HN 0.518 nan 8.230 nan 0.000 0.457 290 R N 0.059 120.535 120.500 -0.040 0.000 2.621 290 R HA 0.582 4.922 4.340 -0.000 0.000 0.292 290 R C -1.413 174.858 176.300 -0.049 0.000 0.969 290 R CA -0.732 55.347 56.100 -0.035 0.000 0.887 290 R CB 2.466 32.750 30.300 -0.026 0.000 1.180 290 R HN 0.247 nan 8.270 nan 0.000 0.450 291 V N 2.297 122.179 119.914 -0.054 0.000 2.394 291 V HA 0.787 4.907 4.120 -0.000 0.000 0.282 291 V C -0.211 175.831 176.094 -0.087 0.000 1.031 291 V CA -0.321 61.933 62.300 -0.076 0.000 0.881 291 V CB 1.289 33.066 31.823 -0.077 0.000 0.982 291 V HN 0.973 nan 8.190 nan 0.000 0.451 292 A N 3.983 126.732 122.820 -0.118 0.000 2.612 292 A HA 0.907 5.227 4.320 -0.000 0.000 0.293 292 A C -0.331 177.106 177.584 -0.245 0.000 1.075 292 A CA -0.193 51.761 52.037 -0.139 0.000 0.680 292 A CB 1.277 20.224 19.000 -0.089 0.000 1.279 292 A HN 1.378 nan 8.150 nan 0.000 0.411 293 A N 1.310 123.922 122.820 -0.346 0.000 2.425 293 A HA 0.639 4.959 4.320 -0.000 0.000 0.242 293 A C -2.393 174.848 177.584 -0.571 0.000 1.077 293 A CA -0.944 50.662 52.037 -0.718 0.000 0.781 293 A CB -0.759 17.574 19.000 -1.112 0.000 1.020 293 A HN 0.515 nan 8.150 nan 0.000 0.494 294 P HA 0.039 nan 4.420 nan 0.000 0.268 294 P C -0.642 176.621 177.300 -0.062 0.000 1.208 294 P CA 0.068 62.986 63.100 -0.303 0.000 0.777 294 P CB 0.350 31.901 31.700 -0.247 0.000 0.875 295 D N 0.973 121.390 120.400 0.028 0.000 2.801 295 D HA 0.069 4.708 4.640 -0.000 0.000 0.232 295 D C 0.603 177.001 176.300 0.162 0.000 1.128 295 D CA 0.513 54.571 54.000 0.096 0.000 1.003 295 D CB -0.571 40.262 40.800 0.054 0.000 1.110 295 D HN 0.352 nan 8.370 nan 0.000 0.477 296 T N -3.844 110.886 114.554 0.293 0.000 2.888 296 T HA 0.473 4.823 4.350 -0.000 0.000 0.288 296 T C 0.327 175.166 174.700 0.232 0.000 1.063 296 T CA -0.804 61.453 62.100 0.260 0.000 1.010 296 T CB 1.419 70.471 68.868 0.307 0.000 1.214 296 T HN -0.163 nan 8.240 nan 0.000 0.533 297 V N 1.678 121.641 119.914 0.082 0.000 3.032 297 V HA 0.090 4.210 4.120 -0.000 0.000 0.307 297 V C 0.365 176.342 176.094 -0.194 0.000 1.097 297 V CA -0.407 61.888 62.300 -0.008 0.000 1.191 297 V CB -0.473 31.307 31.823 -0.072 0.000 0.964 297 V HN 0.841 nan 8.190 nan 0.000 0.494 298 Y N 6.620 126.716 120.300 -0.339 0.000 2.811 298 Y HA 0.068 4.617 4.550 -0.000 0.000 0.334 298 Y C -1.477 173.943 175.900 -0.800 0.000 1.247 298 Y CA -1.349 56.346 58.100 -0.674 0.000 1.526 298 Y CB 0.254 38.489 38.460 -0.375 0.000 1.284 298 Y HN 0.485 nan 8.280 nan 0.000 0.586 299 P HA -0.031 nan 4.420 nan 0.000 0.268 299 P C -0.719 176.312 177.300 -0.449 0.000 1.205 299 P CA 0.134 62.672 63.100 -0.938 0.000 0.771 299 P CB 0.273 31.375 31.700 -0.997 0.000 0.858 300 F N 1.199 121.020 119.950 -0.215 0.000 2.642 300 F HA -0.057 4.470 4.527 -0.000 0.000 0.371 300 F C 2.122 177.875 175.800 -0.078 0.000 1.120 300 F CA 0.667 58.609 58.000 -0.096 0.000 1.331 300 F CB -0.333 38.625 39.000 -0.071 0.000 1.044 300 F HN 0.436 nan 8.300 nan 0.000 0.594 301 A N 2.564 125.478 122.820 0.157 0.000 1.917 301 A HA -0.294 4.026 4.320 -0.000 0.000 0.219 301 A C 2.077 179.710 177.584 0.082 0.000 1.182 301 A CA 2.027 54.126 52.037 0.103 0.000 0.633 301 A CB -0.892 18.169 19.000 0.103 0.000 0.819 301 A HN 0.885 nan 8.150 nan 0.000 0.448 302 Q N -1.172 118.681 119.800 0.087 0.000 2.234 302 Q HA -0.045 4.295 4.340 -0.000 0.000 0.206 302 Q C 1.692 177.725 176.000 0.054 0.000 0.980 302 Q CA 1.228 57.067 55.803 0.060 0.000 0.869 302 Q CB -0.246 28.517 28.738 0.041 0.000 0.912 302 Q HN 0.666 nan 8.270 nan 0.000 0.436 303 A N -0.627 122.225 122.820 0.054 0.000 2.345 303 A HA 0.057 4.377 4.320 -0.000 0.000 0.225 303 A C 1.294 178.900 177.584 0.037 0.000 1.243 303 A CA -0.210 51.855 52.037 0.047 0.000 0.875 303 A CB 0.040 19.072 19.000 0.052 0.000 0.929 303 A HN 0.327 nan 8.150 nan 0.000 0.502 304 E N 0.620 120.831 120.200 0.017 0.000 2.070 304 E HA -0.210 4.140 4.350 -0.000 0.000 0.197 304 E C 2.295 178.964 176.600 0.115 0.000 1.004 304 E CA 1.822 58.235 56.400 0.023 0.000 0.805 304 E CB -0.042 29.697 29.700 0.065 0.000 0.744 304 E HN 0.780 nan 8.360 nan 0.000 0.451 305 S N 0.284 116.044 115.700 0.100 0.000 2.402 305 S HA -0.110 4.360 4.470 -0.000 0.000 0.229 305 S C 2.191 176.847 174.600 0.093 0.000 1.021 305 S CA 1.220 59.480 58.200 0.099 0.000 0.974 305 S CB -0.400 62.849 63.200 0.081 0.000 0.800 305 S HN 0.219 nan 8.310 nan 0.000 0.484 306 V N -3.378 116.597 119.914 0.100 0.000 3.235 306 V HA 0.270 4.390 4.120 -0.000 0.000 0.259 306 V C 1.900 178.069 176.094 0.124 0.000 1.133 306 V CA 0.499 62.851 62.300 0.087 0.000 1.128 306 V CB -1.156 30.711 31.823 0.074 0.000 0.757 306 V HN 0.636 nan 8.190 nan 0.000 0.469 307 W N 0.865 122.134 121.300 -0.052 0.000 2.580 307 W HA 0.389 5.049 4.660 -0.000 0.000 0.287 307 W C 0.856 177.332 176.519 -0.072 0.000 1.175 307 W CA 0.002 57.302 57.345 -0.075 0.000 1.409 307 W CB 0.174 29.558 29.460 -0.127 0.000 1.101 307 W HN 0.090 nan 8.180 nan 0.000 0.558 308 L N 3.355 124.729 121.223 0.251 0.000 2.499 308 L HA 0.093 4.433 4.340 -0.000 0.000 0.273 308 L C -1.727 175.121 176.870 -0.036 0.000 1.195 308 L CA -1.637 53.273 54.840 0.117 0.000 0.882 308 L CB -0.136 42.056 42.059 0.222 0.000 1.133 308 L HN -0.195 nan 8.230 nan 0.000 0.483 309 P HA 0.103 nan 4.420 nan 0.000 0.269 309 P C -1.311 175.965 177.300 -0.040 0.000 1.209 309 P CA -0.237 62.800 63.100 -0.106 0.000 0.776 309 P CB 0.641 32.266 31.700 -0.125 0.000 0.876 310 N N 0.335 119.003 118.700 -0.054 0.000 3.387 310 N HA 0.258 4.998 4.740 -0.000 0.000 0.322 310 N C 0.543 176.042 175.510 -0.019 0.000 1.588 310 N CA -0.876 52.180 53.050 0.010 0.000 0.778 310 N CB -0.281 38.253 38.487 0.078 0.000 1.883 310 N HN 0.235 nan 8.380 nan 0.000 0.628 311 F N -0.558 119.335 119.950 -0.095 0.000 2.202 311 F HA 0.190 4.717 4.527 -0.000 0.000 0.301 311 F C 1.446 177.199 175.800 -0.079 0.000 1.082 311 F CA 0.992 58.927 58.000 -0.108 0.000 1.313 311 F CB -0.512 38.403 39.000 -0.142 0.000 1.024 311 F HN 0.338 nan 8.300 nan 0.000 0.495 312 K N 0.574 120.415 120.400 -0.932 0.000 2.097 312 K HA -0.130 4.190 4.320 -0.000 0.000 0.205 312 K C 1.721 178.128 176.600 -0.321 0.000 1.050 312 K CA 1.486 57.352 56.287 -0.702 0.000 0.938 312 K CB -0.423 31.625 32.500 -0.753 0.000 0.718 312 K HN 0.361 nan 8.250 nan 0.000 0.442 313 D N 0.736 120.987 120.400 -0.249 0.000 2.117 313 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 313 D C 2.062 178.293 176.300 -0.116 0.000 0.987 313 D CA 1.076 54.982 54.000 -0.157 0.000 0.829 313 D CB -0.158 40.558 40.800 -0.140 0.000 0.961 313 D HN -0.046 nan 8.370 nan 0.000 0.460 314 V N 1.772 121.626 119.914 -0.099 0.000 2.261 314 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 314 V C 2.635 178.698 176.094 -0.052 0.000 1.047 314 V CA 1.165 63.429 62.300 -0.060 0.000 1.015 314 V CB -0.488 31.316 31.823 -0.032 0.000 0.642 314 V HN 0.144 nan 8.190 nan 0.000 0.446 315 I N 0.027 120.563 120.570 -0.057 0.000 2.113 315 I HA -0.355 3.815 4.170 -0.000 0.000 0.242 315 I C 2.669 178.756 176.117 -0.050 0.000 1.064 315 I CA 2.362 63.636 61.300 -0.044 0.000 1.320 315 I CB -0.433 37.534 38.000 -0.054 0.000 1.028 315 I HN 0.419 nan 8.210 nan 0.000 0.406 316 E N 0.187 120.343 120.200 -0.074 0.000 2.110 316 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 316 E C 2.034 178.608 176.600 -0.043 0.000 0.988 316 E CA 1.840 58.203 56.400 -0.061 0.000 0.804 316 E CB 0.093 29.746 29.700 -0.079 0.000 0.745 316 E HN 0.464 nan 8.360 nan 0.000 0.458 317 T N 0.181 114.707 114.554 -0.047 0.000 2.942 317 T HA 0.040 4.390 4.350 -0.000 0.000 0.265 317 T C 1.796 176.482 174.700 -0.023 0.000 1.062 317 T CA 0.791 62.870 62.100 -0.036 0.000 1.139 317 T CB -0.072 68.768 68.868 -0.045 0.000 0.883 317 T HN 0.274 nan 8.240 nan 0.000 0.468 318 A N 2.143 124.949 122.820 -0.024 0.000 1.902 318 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 318 A C 2.245 179.827 177.584 -0.003 0.000 1.181 318 A CA 1.586 53.614 52.037 -0.014 0.000 0.623 318 A CB -0.426 18.566 19.000 -0.014 0.000 0.818 318 A HN 0.437 nan 8.150 nan 0.000 0.443 319 K N -0.365 120.032 120.400 -0.005 0.000 2.057 319 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 319 K C 2.207 178.818 176.600 0.018 0.000 1.049 319 K CA 1.593 57.882 56.287 0.003 0.000 0.931 319 K CB -0.172 32.325 32.500 -0.005 0.000 0.714 319 K HN 0.500 nan 8.250 nan 0.000 0.440 320 K N 1.067 121.476 120.400 0.015 0.000 2.113 320 K HA -0.172 4.147 4.320 -0.000 0.000 0.208 320 K C 1.912 178.558 176.600 0.076 0.000 1.047 320 K CA 1.346 57.657 56.287 0.040 0.000 0.928 320 K CB 0.021 32.537 32.500 0.026 0.000 0.716 320 K HN -0.048 nan 8.250 nan 0.000 0.446 321 V N 1.167 121.107 119.914 0.043 0.000 2.307 321 V HA -0.257 3.863 4.120 -0.000 0.000 0.245 321 V C 2.441 178.582 176.094 0.079 0.000 1.045 321 V CA 1.463 63.788 62.300 0.042 0.000 1.024 321 V CB -0.335 31.481 31.823 -0.010 0.000 0.651 321 V HN 0.386 nan 8.190 nan 0.000 0.449 322 M N 0.442 120.072 119.600 0.051 0.000 2.144 322 M HA -0.148 4.332 4.480 -0.000 0.000 0.260 322 M C 1.608 177.949 176.300 0.068 0.000 1.067 322 M CA 1.566 56.896 55.300 0.050 0.000 1.095 322 M CB -1.429 31.187 32.600 0.027 0.000 1.365 322 M HN 0.394 nan 8.290 nan 0.000 0.406 323 N N -0.624 118.119 118.700 0.072 0.000 2.336 323 N HA 0.051 4.790 4.740 -0.000 0.000 0.189 323 N C 0.409 175.963 175.510 0.074 0.000 1.113 323 N CA -0.116 52.966 53.050 0.054 0.000 0.858 323 N CB -0.011 38.492 38.487 0.027 0.000 0.970 323 N HN 0.201 nan 8.380 nan 0.000 0.471 324 F N 0.000 119.944 119.950 -0.011 0.000 2.286 324 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 324 F CA 0.000 57.994 58.000 -0.010 0.000 1.383 324 F CB 0.000 38.994 39.000 -0.009 0.000 1.145 324 F HN 0.000 nan 8.300 nan 0.000 0.574