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 3dv0_1_D DATA FIRST_RESID 1 DATA SEQUENCE AQMTMVQAIT DALRIELKND PNVLIFGEDV GVNGGVFRAT EGLQAEFGED DATA SEQUENCE RVFDTPLAES GIGGLAIGLA LQGFRPVPEI QFFGFVYEVM DSICGQMARI DATA SEQUENCE RYRTGGRYHM PITIRSPFGG GVHTPELHSD 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 0.000 177.607 177.584 0.038 0.000 1.274 1 A CA 0.000 52.061 52.037 0.040 0.000 0.836 1 A CB 0.000 19.022 19.000 0.037 0.000 0.831 2 Q N 1.928 121.744 119.800 0.026 0.000 2.262 2 Q HA 0.361 4.700 4.340 -0.001 0.000 0.272 2 Q C -0.277 175.724 176.000 0.002 0.000 1.076 2 Q CA 0.880 56.692 55.803 0.017 0.000 0.905 2 Q CB 0.349 29.096 28.738 0.014 0.000 1.182 2 Q HN 0.707 nan 8.270 nan 0.000 0.390 3 M N 0.917 120.508 119.600 -0.014 0.000 2.690 3 M HA 0.387 4.866 4.480 -0.001 0.000 0.302 3 M C 0.362 176.599 176.300 -0.105 0.000 1.234 3 M CA -0.891 54.387 55.300 -0.036 0.000 0.853 3 M CB 2.160 34.754 32.600 -0.011 0.000 1.748 3 M HN 0.474 nan 8.290 nan 0.000 0.469 4 T N -2.179 112.313 114.554 -0.103 0.000 2.862 4 T HA 0.389 4.738 4.350 -0.001 0.000 0.276 4 T C 0.789 175.407 174.700 -0.136 0.000 0.974 4 T CA -0.833 61.168 62.100 -0.164 0.000 0.966 4 T CB 1.303 70.121 68.868 -0.084 0.000 1.072 4 T HN 0.848 nan 8.240 nan 0.000 0.538 5 M N 0.456 119.972 119.600 -0.140 0.000 2.175 5 M HA -0.030 4.450 4.480 -0.001 0.000 0.264 5 M C 2.062 178.416 176.300 0.090 0.000 1.063 5 M CA 1.367 56.654 55.300 -0.022 0.000 1.119 5 M CB -0.362 32.246 32.600 0.013 0.000 1.377 5 M HN 0.603 nan 8.290 nan 0.000 0.415 6 V N 0.413 120.392 119.914 0.109 0.000 2.515 6 V HA -0.262 3.858 4.120 -0.001 0.000 0.250 6 V C 1.927 178.006 176.094 -0.026 0.000 1.058 6 V CA 1.896 64.200 62.300 0.007 0.000 1.064 6 V CB -0.397 31.264 31.823 -0.268 0.000 0.675 6 V HN 0.607 nan 8.190 nan 0.000 0.461 7 Q N -0.228 119.557 119.800 -0.026 0.000 2.079 7 Q HA -0.112 4.228 4.340 -0.001 0.000 0.200 7 Q C 2.365 178.358 176.000 -0.012 0.000 0.974 7 Q CA 1.695 57.483 55.803 -0.023 0.000 0.840 7 Q CB -0.346 28.377 28.738 -0.024 0.000 0.898 7 Q HN 0.746 nan 8.270 nan 0.000 0.430 8 A N 0.917 123.735 122.820 -0.004 0.000 1.930 8 A HA -0.142 4.178 4.320 -0.001 0.000 0.217 8 A C 1.972 179.548 177.584 -0.012 0.000 1.175 8 A CA 0.858 52.893 52.037 -0.003 0.000 0.627 8 A CB -0.344 18.662 19.000 0.011 0.000 0.815 8 A HN 0.218 nan 8.150 nan 0.000 0.443 9 I N 0.345 120.930 120.570 0.025 0.000 2.179 9 I HA -0.180 3.989 4.170 -0.001 0.000 0.242 9 I C 2.505 178.605 176.117 -0.029 0.000 1.088 9 I CA 2.030 63.349 61.300 0.030 0.000 1.357 9 I CB -1.886 36.191 38.000 0.129 0.000 1.051 9 I HN 0.257 nan 8.210 nan 0.000 0.409 10 T N 0.209 114.750 114.554 -0.022 0.000 2.708 10 T HA -0.213 4.137 4.350 -0.001 0.000 0.266 10 T C 1.649 176.330 174.700 -0.031 0.000 1.037 10 T CA 1.809 63.891 62.100 -0.029 0.000 1.146 10 T CB -0.371 68.484 68.868 -0.020 0.000 0.865 10 T HN 0.276 nan 8.240 nan 0.000 0.435 11 D N 1.211 121.595 120.400 -0.027 0.000 2.133 11 D HA -0.092 4.547 4.640 -0.001 0.000 0.195 11 D C 2.212 178.475 176.300 -0.060 0.000 0.997 11 D CA 1.364 55.350 54.000 -0.024 0.000 0.840 11 D CB -0.356 40.433 40.800 -0.018 0.000 0.947 11 D HN 0.357 nan 8.370 nan 0.000 0.452 12 A N -0.148 122.609 122.820 -0.103 0.000 1.933 12 A HA -0.095 4.225 4.320 -0.001 0.000 0.218 12 A C 2.437 179.927 177.584 -0.156 0.000 1.175 12 A CA 1.151 53.091 52.037 -0.162 0.000 0.628 12 A CB -0.751 18.121 19.000 -0.214 0.000 0.814 12 A HN 0.364 nan 8.150 nan 0.000 0.444 13 L N -1.217 119.923 121.223 -0.138 0.000 2.027 13 L HA -0.158 4.181 4.340 -0.001 0.000 0.206 13 L C 2.750 179.526 176.870 -0.157 0.000 1.074 13 L CA 1.744 56.492 54.840 -0.153 0.000 0.745 13 L CB -0.523 41.458 42.059 -0.129 0.000 0.898 13 L HN 0.458 nan 8.230 nan 0.000 0.433 14 R N 0.834 121.286 120.500 -0.080 0.000 2.096 14 R HA -0.209 4.131 4.340 -0.001 0.000 0.240 14 R C 2.309 178.588 176.300 -0.035 0.000 1.139 14 R CA 1.788 57.887 56.100 -0.003 0.000 0.952 14 R CB -0.355 30.015 30.300 0.116 0.000 0.854 14 R HN 0.257 nan 8.270 nan 0.000 0.436 15 I N 0.837 121.381 120.570 -0.042 0.000 2.163 15 I HA -0.269 3.901 4.170 -0.001 0.000 0.243 15 I C 2.287 178.352 176.117 -0.086 0.000 1.085 15 I CA 1.296 62.572 61.300 -0.041 0.000 1.347 15 I CB -0.265 37.695 38.000 -0.066 0.000 1.044 15 I HN 0.259 nan 8.210 nan 0.000 0.408 16 E N 0.536 120.653 120.200 -0.138 0.000 2.106 16 E HA -0.149 4.200 4.350 -0.001 0.000 0.192 16 E C 2.317 178.800 176.600 -0.195 0.000 0.984 16 E CA 1.036 57.348 56.400 -0.147 0.000 0.806 16 E CB -0.269 29.337 29.700 -0.157 0.000 0.750 16 E HN 0.485 nan 8.360 nan 0.000 0.458 17 L N 0.498 121.512 121.223 -0.348 0.000 2.083 17 L HA -0.176 4.163 4.340 -0.001 0.000 0.209 17 L C 2.581 179.165 176.870 -0.477 0.000 1.083 17 L CA 1.289 55.763 54.840 -0.610 0.000 0.752 17 L CB -0.207 41.053 42.059 -1.332 0.000 0.899 17 L HN 0.042 nan 8.230 nan 0.000 0.433 18 K N -0.027 120.233 120.400 -0.234 0.000 2.116 18 K HA -0.162 4.157 4.320 -0.001 0.000 0.203 18 K C 1.938 178.573 176.600 0.059 0.000 1.052 18 K CA 1.204 57.572 56.287 0.137 0.000 0.952 18 K CB 0.050 32.717 32.500 0.278 0.000 0.729 18 K HN 0.116 nan 8.250 nan 0.000 0.446 19 N N 0.590 119.289 118.700 -0.001 0.000 2.270 19 N HA -0.135 4.604 4.740 -0.001 0.000 0.181 19 N C -0.621 174.887 175.510 -0.003 0.000 1.016 19 N CA 1.080 54.129 53.050 -0.001 0.000 0.870 19 N CB 0.276 38.750 38.487 -0.021 0.000 0.979 19 N HN 0.076 nan 8.380 nan 0.000 0.431 20 D N -1.401 118.987 120.400 -0.021 0.000 2.542 20 D HA 0.276 4.916 4.640 -0.001 0.000 0.252 20 D C -2.225 174.080 176.300 0.009 0.000 1.222 20 D CA -2.054 51.944 54.000 -0.004 0.000 0.895 20 D CB 1.862 42.656 40.800 -0.010 0.000 1.207 20 D HN -0.051 nan 8.370 nan 0.000 0.558 21 P HA -0.057 nan 4.420 nan 0.000 0.221 21 P C 0.909 178.285 177.300 0.127 0.000 1.145 21 P CA 0.684 63.829 63.100 0.075 0.000 0.795 21 P CB 0.422 32.165 31.700 0.071 0.000 0.775 22 N N -0.902 117.866 118.700 0.114 0.000 2.409 22 N HA -0.016 4.723 4.740 -0.001 0.000 0.179 22 N C 0.287 175.960 175.510 0.271 0.000 1.032 22 N CA 0.352 53.532 53.050 0.216 0.000 0.898 22 N CB -0.336 38.194 38.487 0.072 0.000 0.971 22 N HN 0.047 nan 8.380 nan 0.000 0.441 23 V N 2.309 122.297 119.914 0.122 0.000 2.673 23 V HA 0.030 4.149 4.120 -0.001 0.000 0.303 23 V C 0.371 176.521 176.094 0.094 0.000 1.046 23 V CA 0.400 62.743 62.300 0.071 0.000 1.126 23 V CB 0.475 32.273 31.823 -0.043 0.000 0.934 23 V HN 0.074 nan 8.190 nan 0.000 0.487 24 L N 5.819 127.114 121.223 0.119 0.000 2.436 24 L HA 0.572 4.912 4.340 -0.001 0.000 0.268 24 L C -0.959 175.972 176.870 0.101 0.000 0.974 24 L CA -0.609 54.340 54.840 0.181 0.000 0.826 24 L CB 2.227 44.464 42.059 0.297 0.000 1.291 24 L HN 0.384 nan 8.230 nan 0.000 0.406 25 I N 3.892 124.485 120.570 0.039 0.000 2.378 25 I HA 0.523 4.693 4.170 -0.001 0.000 0.291 25 I C -0.523 175.452 176.117 -0.237 0.000 0.992 25 I CA -0.398 60.805 61.300 -0.161 0.000 1.154 25 I CB 1.141 39.061 38.000 -0.132 0.000 1.315 25 I HN 0.410 nan 8.210 nan 0.000 0.448 26 F N 2.885 122.557 119.950 -0.463 0.000 2.668 26 F HA 0.946 5.472 4.527 -0.001 0.000 0.309 26 F C -0.077 175.499 175.800 -0.374 0.000 1.117 26 F CA -0.775 56.797 58.000 -0.712 0.000 0.951 26 F CB 1.785 39.932 39.000 -1.421 0.000 1.323 26 F HN 0.711 nan 8.300 nan 0.000 0.451 27 G N 0.626 109.359 108.800 -0.112 0.000 2.345 27 G HA2 0.283 4.242 3.960 -0.001 0.000 0.285 27 G HA3 0.283 4.242 3.960 -0.001 0.000 0.285 27 G C -2.119 172.766 174.900 -0.025 0.000 1.297 27 G CA -1.153 43.913 45.100 -0.055 0.000 0.875 27 G HN 0.839 nan 8.290 nan 0.000 0.506 28 E N 1.518 121.713 120.200 -0.008 0.000 2.217 28 E HA 0.364 4.714 4.350 -0.001 0.000 0.279 28 E C -0.394 176.198 176.600 -0.013 0.000 1.068 28 E CA 0.239 56.641 56.400 0.003 0.000 0.882 28 E CB 0.355 30.068 29.700 0.021 0.000 1.039 28 E HN 0.465 nan 8.360 nan 0.000 0.418 29 D N 1.807 122.203 120.400 -0.007 0.000 2.945 29 D HA -0.174 4.466 4.640 -0.001 0.000 0.225 29 D C 0.939 177.222 176.300 -0.027 0.000 1.158 29 D CA 0.913 54.905 54.000 -0.013 0.000 0.805 29 D CB -1.428 39.361 40.800 -0.018 0.000 1.098 29 D HN 0.399 nan 8.370 nan 0.000 0.426 30 V N -3.285 116.609 119.914 -0.033 0.000 3.354 30 V HA 0.281 4.400 4.120 -0.001 0.000 0.258 30 V C 1.976 178.060 176.094 -0.018 0.000 1.159 30 V CA 1.528 63.802 62.300 -0.043 0.000 1.125 30 V CB 0.407 32.182 31.823 -0.079 0.000 0.774 30 V HN 0.203 nan 8.190 nan 0.000 0.464 31 G N 1.272 110.076 108.800 0.006 0.000 2.587 31 G HA2 -0.012 3.947 3.960 -0.001 0.000 0.197 31 G HA3 -0.012 3.947 3.960 -0.001 0.000 0.197 31 G C 1.326 176.248 174.900 0.037 0.000 1.540 31 G CA 1.188 46.313 45.100 0.041 0.000 0.910 31 G HN 0.284 nan 8.290 nan 0.000 0.437 32 V N 1.684 121.621 119.914 0.039 0.000 2.332 32 V HA -0.230 3.889 4.120 -0.001 0.000 0.248 32 V C 2.583 178.686 176.094 0.014 0.000 1.055 32 V CA 2.298 64.615 62.300 0.028 0.000 1.038 32 V CB -0.831 31.007 31.823 0.026 0.000 0.651 32 V HN 0.567 nan 8.190 nan 0.000 0.450 33 N N 0.481 119.185 118.700 0.007 0.000 2.309 33 N HA -0.017 4.722 4.740 -0.001 0.000 0.182 33 N C 1.402 176.903 175.510 -0.014 0.000 1.018 33 N CA 1.362 54.408 53.050 -0.007 0.000 0.876 33 N CB -0.035 38.444 38.487 -0.014 0.000 0.972 33 N HN 0.555 nan 8.380 nan 0.000 0.434 34 G N -1.658 107.136 108.800 -0.010 0.000 2.148 34 G HA2 -0.047 3.912 3.960 -0.001 0.000 0.254 34 G HA3 -0.047 3.912 3.960 -0.001 0.000 0.254 34 G C 0.486 175.366 174.900 -0.034 0.000 0.981 34 G CA 0.459 45.550 45.100 -0.015 0.000 0.670 34 G HN 1.163 nan 8.290 nan 0.000 0.528 35 G N -2.743 106.029 108.800 -0.045 0.000 2.785 35 G HA2 0.161 4.120 3.960 -0.001 0.000 0.686 35 G HA3 0.161 4.120 3.960 -0.001 0.000 0.686 35 G C 0.659 175.492 174.900 -0.112 0.000 1.155 35 G CA -0.067 44.993 45.100 -0.066 0.000 0.760 35 G HN 1.278 nan 8.290 nan 0.000 0.624 36 V N 1.072 120.875 119.914 -0.186 0.000 2.568 36 V HA -0.067 4.052 4.120 -0.001 0.000 0.253 36 V C 2.005 177.777 176.094 -0.536 0.000 1.072 36 V CA 2.502 64.587 62.300 -0.358 0.000 1.084 36 V CB -0.545 30.989 31.823 -0.482 0.000 0.676 36 V HN 0.587 nan 8.190 nan 0.000 0.469 37 F N -0.799 119.089 119.950 -0.103 0.000 2.668 37 F HA 0.430 4.957 4.527 0.000 0.000 0.301 37 F C 1.289 176.946 175.800 -0.238 0.000 1.106 37 F CA -0.589 57.302 58.000 -0.182 0.000 1.289 37 F CB -0.167 38.633 39.000 -0.333 0.000 1.006 37 F HN -0.066 nan 8.300 nan 0.000 0.535 38 R N -0.828 119.641 120.500 -0.052 0.000 3.875 38 R HA -0.256 4.084 4.340 -0.001 0.000 0.321 38 R C 1.392 177.646 176.300 -0.076 0.000 1.196 38 R CA 0.438 56.503 56.100 -0.058 0.000 0.868 38 R CB -1.888 28.383 30.300 -0.049 0.000 1.333 38 R HN 0.340 nan 8.270 nan 0.000 0.522 39 A N 0.257 123.026 122.820 -0.085 0.000 2.015 39 A HA -0.094 4.226 4.320 -0.001 0.000 0.219 39 A C 1.898 179.454 177.584 -0.047 0.000 1.163 39 A CA 1.705 53.691 52.037 -0.085 0.000 0.646 39 A CB -0.150 18.815 19.000 -0.058 0.000 0.806 39 A HN 0.508 nan 8.150 nan 0.000 0.448 40 T N -2.415 112.116 114.554 -0.038 0.000 3.176 40 T HA 0.275 4.624 4.350 -0.001 0.000 0.263 40 T C 0.241 174.938 174.700 -0.004 0.000 1.021 40 T CA 0.141 62.227 62.100 -0.024 0.000 0.905 40 T CB -0.138 68.710 68.868 -0.032 0.000 1.057 40 T HN 0.276 nan 8.240 nan 0.000 0.558 41 E N 1.935 122.128 120.200 -0.011 0.000 2.694 41 E HA 0.314 4.664 4.350 -0.001 0.000 0.250 41 E C 1.539 178.149 176.600 0.018 0.000 0.963 41 E CA 1.167 57.566 56.400 -0.002 0.000 0.949 41 E CB -0.675 29.017 29.700 -0.013 0.000 0.911 41 E HN 0.520 nan 8.360 nan 0.000 0.500 42 G N 4.074 112.889 108.800 0.025 0.000 2.245 42 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.264 42 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.264 42 G C 0.972 175.918 174.900 0.077 0.000 0.985 42 G CA 0.491 45.612 45.100 0.036 0.000 0.625 42 G HN 0.512 nan 8.290 nan 0.000 0.536 43 L N -0.139 121.148 121.223 0.107 0.000 2.046 43 L HA -0.106 4.233 4.340 -0.001 0.000 0.208 43 L C 2.850 179.869 176.870 0.248 0.000 1.077 43 L CA 2.181 57.148 54.840 0.211 0.000 0.747 43 L CB -0.529 41.605 42.059 0.125 0.000 0.896 43 L HN 0.515 nan 8.230 nan 0.000 0.432 44 Q N 0.109 119.995 119.800 0.144 0.000 2.079 44 Q HA -0.196 4.143 4.340 -0.001 0.000 0.200 44 Q C 2.329 178.390 176.000 0.101 0.000 0.974 44 Q CA 1.596 57.481 55.803 0.137 0.000 0.840 44 Q CB -0.032 28.764 28.738 0.097 0.000 0.898 44 Q HN 0.498 nan 8.270 nan 0.000 0.430 45 A N 0.936 123.791 122.820 0.058 0.000 1.940 45 A HA -0.268 4.051 4.320 -0.001 0.000 0.219 45 A C 1.841 179.402 177.584 -0.037 0.000 1.176 45 A CA 1.886 53.930 52.037 0.012 0.000 0.631 45 A CB -0.616 18.385 19.000 0.001 0.000 0.814 45 A HN 0.637 nan 8.150 nan 0.000 0.446 46 E N -2.087 118.068 120.200 -0.074 0.000 2.170 46 E HA -0.024 4.326 4.350 -0.001 0.000 0.191 46 E C 1.080 177.376 176.600 -0.507 0.000 0.981 46 E CA 0.747 56.957 56.400 -0.317 0.000 0.830 46 E CB -0.061 29.360 29.700 -0.465 0.000 0.775 46 E HN 0.603 nan 8.360 nan 0.000 0.470 47 F N -0.170 119.792 119.950 0.021 0.000 2.724 47 F HA 0.396 4.922 4.527 -0.002 0.000 0.306 47 F C 0.843 176.663 175.800 0.034 0.000 1.100 47 F CA 0.519 58.536 58.000 0.029 0.000 1.255 47 F CB 1.514 40.535 39.000 0.035 0.000 1.072 47 F HN 0.136 nan 8.300 nan 0.000 0.589 48 G N 0.813 109.710 108.800 0.161 0.000 2.619 48 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.686 48 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.686 48 G C 0.195 175.170 174.900 0.124 0.000 1.256 48 G CA -0.252 44.914 45.100 0.110 0.000 0.826 48 G HN 0.232 nan 8.290 nan 0.000 0.619 49 E N -0.712 119.537 120.200 0.081 0.000 2.347 49 E HA -0.055 4.294 4.350 -0.001 0.000 0.196 49 E C 1.450 178.077 176.600 0.046 0.000 1.008 49 E CA 1.139 57.590 56.400 0.085 0.000 0.852 49 E CB 0.020 29.745 29.700 0.041 0.000 0.783 49 E HN 0.483 nan 8.360 nan 0.000 0.505 50 D N -0.064 120.341 120.400 0.008 0.000 2.289 50 D HA -0.052 4.588 4.640 -0.001 0.000 0.207 50 D C 1.680 177.985 176.300 0.009 0.000 0.966 50 D CA 0.472 54.418 54.000 -0.089 0.000 0.868 50 D CB 0.255 41.021 40.800 -0.056 0.000 0.943 50 D HN 0.131 nan 8.370 nan 0.000 0.514 51 R N 0.134 120.723 120.500 0.148 0.000 2.146 51 R HA 0.166 4.506 4.340 -0.001 0.000 0.206 51 R C 0.395 176.868 176.300 0.289 0.000 1.049 51 R CA 0.292 56.510 56.100 0.197 0.000 1.029 51 R CB 0.628 31.025 30.300 0.161 0.000 0.949 51 R HN -0.029 nan 8.270 nan 0.000 0.471 52 V N 3.431 123.526 119.914 0.303 0.000 2.380 52 V HA 0.356 4.476 4.120 -0.001 0.000 0.286 52 V C -0.975 175.307 176.094 0.313 0.000 1.015 52 V CA -0.867 61.570 62.300 0.228 0.000 0.834 52 V CB 1.084 32.986 31.823 0.132 0.000 1.009 52 V HN 0.128 nan 8.190 nan 0.000 0.428 53 F N 1.142 121.138 119.950 0.076 0.000 2.629 53 F HA 0.797 5.323 4.527 -0.002 0.000 0.316 53 F C -0.488 175.359 175.800 0.078 0.000 1.081 53 F CA -1.442 56.591 58.000 0.055 0.000 0.954 53 F CB 1.123 40.130 39.000 0.012 0.000 1.337 53 F HN 0.270 nan 8.300 nan 0.000 0.474 54 D N 0.791 121.300 120.400 0.182 0.000 2.253 54 D HA 0.473 5.112 4.640 -0.001 0.000 0.249 54 D C -0.094 176.288 176.300 0.137 0.000 1.049 54 D CA 0.112 54.163 54.000 0.086 0.000 0.929 54 D CB 1.974 42.819 40.800 0.075 0.000 1.176 54 D HN 0.820 nan 8.370 nan 0.000 0.437 55 T N -2.332 112.270 114.554 0.080 0.000 2.907 55 T HA 0.652 5.001 4.350 -0.001 0.000 0.290 55 T C -2.626 172.110 174.700 0.060 0.000 1.066 55 T CA -1.866 60.290 62.100 0.094 0.000 1.012 55 T CB 1.190 70.114 68.868 0.093 0.000 1.184 55 T HN -0.053 nan 8.240 nan 0.000 0.522 56 P HA 0.204 nan 4.420 nan 0.000 0.271 56 P C -0.538 176.776 177.300 0.023 0.000 1.233 56 P CA -0.626 62.492 63.100 0.030 0.000 0.789 56 P CB 0.335 32.050 31.700 0.024 0.000 0.951 57 L N 1.597 122.825 121.223 0.009 0.000 2.448 57 L HA 0.452 4.791 4.340 -0.001 0.000 0.278 57 L C -0.582 176.281 176.870 -0.012 0.000 1.201 57 L CA 0.101 54.938 54.840 -0.004 0.000 1.036 57 L CB -1.155 40.894 42.059 -0.017 0.000 1.325 57 L HN 0.406 nan 8.230 nan 0.000 0.441 58 A N 2.894 125.714 122.820 0.000 0.000 2.483 58 A HA 0.295 4.614 4.320 -0.001 0.000 0.298 58 A C 0.317 177.915 177.584 0.023 0.000 1.052 58 A CA -0.612 51.425 52.037 0.001 0.000 0.978 58 A CB 0.657 19.660 19.000 0.005 0.000 1.506 58 A HN 0.631 nan 8.150 nan 0.000 0.388 59 E N 0.668 120.882 120.200 0.023 0.000 2.118 59 E HA -0.144 4.206 4.350 -0.001 0.000 0.195 59 E C 2.041 178.673 176.600 0.055 0.000 0.992 59 E CA 1.910 58.341 56.400 0.052 0.000 0.804 59 E CB 0.007 29.747 29.700 0.067 0.000 0.741 59 E HN 0.637 nan 8.360 nan 0.000 0.458 60 S N -0.639 115.086 115.700 0.041 0.000 2.368 60 S HA -0.109 4.360 4.470 -0.001 0.000 0.225 60 S C 2.040 176.667 174.600 0.045 0.000 1.030 60 S CA 1.347 59.572 58.200 0.040 0.000 0.999 60 S CB -0.590 62.627 63.200 0.029 0.000 0.844 60 S HN 0.441 nan 8.310 nan 0.000 0.459 61 G N 1.104 109.929 108.800 0.041 0.000 2.408 61 G HA2 -0.088 3.872 3.960 -0.001 0.000 0.217 61 G HA3 -0.088 3.872 3.960 -0.001 0.000 0.217 61 G C 1.380 176.322 174.900 0.071 0.000 1.150 61 G CA 0.698 45.824 45.100 0.043 0.000 0.776 61 G HN 0.556 nan 8.290 nan 0.000 0.542 62 I N 1.201 121.828 120.570 0.096 0.000 2.226 62 I HA -0.091 4.078 4.170 -0.001 0.000 0.245 62 I C 3.023 179.260 176.117 0.200 0.000 1.100 62 I CA 1.043 62.445 61.300 0.171 0.000 1.374 62 I CB -0.289 37.798 38.000 0.145 0.000 1.057 62 I HN 0.250 nan 8.210 nan 0.000 0.413 63 G N 0.243 109.117 108.800 0.124 0.000 2.402 63 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.216 63 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.216 63 G C 1.721 176.682 174.900 0.103 0.000 1.162 63 G CA 0.725 45.892 45.100 0.110 0.000 0.777 63 G HN 0.488 nan 8.290 nan 0.000 0.539 64 G N 0.661 109.506 108.800 0.076 0.000 2.432 64 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.219 64 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.219 64 G C 1.722 176.652 174.900 0.050 0.000 1.135 64 G CA 0.933 46.063 45.100 0.050 0.000 0.767 64 G HN 0.376 nan 8.290 nan 0.000 0.550 65 L N 1.195 122.455 121.223 0.062 0.000 2.027 65 L HA 0.163 4.503 4.340 -0.001 0.000 0.206 65 L C 3.146 180.048 176.870 0.053 0.000 1.074 65 L CA 2.085 56.928 54.840 0.005 0.000 0.745 65 L CB -0.612 41.408 42.059 -0.065 0.000 0.898 65 L HN 0.225 nan 8.230 nan 0.000 0.433 66 A N -0.358 122.606 122.820 0.239 0.000 1.908 66 A HA -0.217 4.102 4.320 -0.001 0.000 0.218 66 A C 2.268 179.959 177.584 0.178 0.000 1.181 66 A CA 2.187 54.439 52.037 0.358 0.000 0.627 66 A CB -0.918 18.293 19.000 0.351 0.000 0.818 66 A HN 0.509 nan 8.150 nan 0.000 0.445 67 I N -0.502 120.135 120.570 0.111 0.000 2.142 67 I HA -0.214 3.956 4.170 -0.001 0.000 0.240 67 I C 2.765 178.904 176.117 0.036 0.000 1.078 67 I CA 1.216 62.552 61.300 0.060 0.000 1.343 67 I CB -0.758 37.262 38.000 0.033 0.000 1.046 67 I HN 0.405 nan 8.210 nan 0.000 0.405 68 G N 1.066 109.882 108.800 0.026 0.000 2.459 68 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.217 68 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.217 68 G C 1.715 176.647 174.900 0.054 0.000 1.183 68 G CA 0.618 45.724 45.100 0.010 0.000 0.776 68 G HN 0.262 nan 8.290 nan 0.000 0.552 69 L N 0.789 122.058 121.223 0.077 0.000 2.081 69 L HA -0.134 4.205 4.340 -0.001 0.000 0.212 69 L C 3.383 180.418 176.870 0.275 0.000 1.080 69 L CA 1.137 56.083 54.840 0.176 0.000 0.754 69 L CB -0.330 41.771 42.059 0.070 0.000 0.893 69 L HN 0.323 nan 8.230 nan 0.000 0.433 70 A N -0.301 122.620 122.820 0.169 0.000 1.969 70 A HA -0.109 4.211 4.320 -0.001 0.000 0.218 70 A C 2.204 179.808 177.584 0.033 0.000 1.169 70 A CA 1.127 53.228 52.037 0.106 0.000 0.635 70 A CB -0.556 18.483 19.000 0.065 0.000 0.810 70 A HN 0.391 nan 8.150 nan 0.000 0.445 71 L N -0.923 120.317 121.223 0.028 0.000 2.275 71 L HA -0.106 4.233 4.340 -0.001 0.000 0.215 71 L C 1.720 178.623 176.870 0.056 0.000 1.119 71 L CA 0.665 55.510 54.840 0.007 0.000 0.790 71 L CB -0.219 41.780 42.059 -0.100 0.000 0.919 71 L HN 0.331 nan 8.230 nan 0.000 0.443 72 Q N -0.043 119.799 119.800 0.069 0.000 2.212 72 Q HA 0.177 4.516 4.340 -0.001 0.000 0.213 72 Q C 1.254 177.172 176.000 -0.136 0.000 0.874 72 Q CA 0.605 56.430 55.803 0.037 0.000 0.965 72 Q CB 0.761 29.584 28.738 0.141 0.000 1.074 72 Q HN 0.508 nan 8.270 nan 0.000 0.473 73 G N 0.202 108.923 108.800 -0.131 0.000 2.176 73 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.253 73 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.253 73 G C -0.024 174.679 174.900 -0.328 0.000 0.979 73 G CA -0.206 44.742 45.100 -0.253 0.000 0.641 73 G HN 0.294 nan 8.290 nan 0.000 0.530 74 F N -0.101 119.861 119.950 0.021 0.000 2.368 74 F HA 0.681 5.208 4.527 -0.000 0.000 0.315 74 F C 1.298 177.128 175.800 0.049 0.000 1.145 74 F CA -0.569 57.457 58.000 0.044 0.000 1.095 74 F CB 0.807 39.849 39.000 0.069 0.000 1.286 74 F HN -0.024 nan 8.300 nan 0.000 0.530 75 R N 2.050 122.720 120.500 0.285 0.000 2.664 75 R HA 0.373 4.712 4.340 -0.001 0.000 0.281 75 R C -2.811 173.588 176.300 0.164 0.000 1.383 75 R CA -1.874 54.326 56.100 0.166 0.000 1.563 75 R CB 0.222 30.585 30.300 0.105 0.000 1.131 75 R HN 0.192 nan 8.270 nan 0.000 0.599 76 P HA -0.058 nan 4.420 nan 0.000 0.262 76 P C -0.865 176.419 177.300 -0.027 0.000 1.199 76 P CA 0.130 63.344 63.100 0.190 0.000 0.763 76 P CB 1.004 32.872 31.700 0.280 0.000 0.790 77 V N 6.406 126.211 119.914 -0.182 0.000 2.320 77 V HA 0.234 4.353 4.120 -0.001 0.000 0.257 77 V C -1.844 173.919 176.094 -0.552 0.000 0.996 77 V CA -1.686 60.447 62.300 -0.278 0.000 0.928 77 V CB 0.830 32.529 31.823 -0.206 0.000 1.169 77 V HN 0.522 nan 8.190 nan 0.000 0.475 78 P HA 0.326 nan 4.420 nan 0.000 0.276 78 P C -0.593 176.451 177.300 -0.428 0.000 1.252 78 P CA -0.175 62.364 63.100 -0.934 0.000 0.802 78 P CB 1.904 33.152 31.700 -0.753 0.000 1.035 79 E N 0.705 120.710 120.200 -0.325 0.000 2.288 79 E HA 0.518 4.868 4.350 -0.001 0.000 0.268 79 E C -1.167 175.395 176.600 -0.063 0.000 0.885 79 E CA -0.825 55.483 56.400 -0.153 0.000 0.767 79 E CB 1.433 31.052 29.700 -0.135 0.000 1.220 79 E HN 0.335 nan 8.360 nan 0.000 0.427 80 I N 4.345 124.913 120.570 -0.003 0.000 2.382 80 I HA 0.102 4.271 4.170 -0.001 0.000 0.285 80 I C 1.271 177.402 176.117 0.025 0.000 1.007 80 I CA -0.415 60.929 61.300 0.074 0.000 1.142 80 I CB 1.734 39.827 38.000 0.155 0.000 1.289 80 I HN 0.732 nan 8.210 nan 0.000 0.453 81 Q N 4.112 123.934 119.800 0.036 0.000 2.197 81 Q HA -0.139 4.200 4.340 -0.001 0.000 0.211 81 Q C -0.669 174.917 176.000 -0.690 0.000 0.993 81 Q CA 1.964 57.655 55.803 -0.186 0.000 0.883 81 Q CB 0.235 28.999 28.738 0.044 0.000 0.916 81 Q HN 0.501 nan 8.270 nan 0.000 0.418 82 F N -2.968 116.823 119.950 -0.265 0.000 2.596 82 F HA 0.163 4.688 4.527 -0.002 0.000 0.311 82 F C -0.254 175.256 175.800 -0.483 0.000 1.116 82 F CA -0.962 56.718 58.000 -0.533 0.000 0.957 82 F CB 0.996 39.314 39.000 -1.136 0.000 1.250 82 F HN -0.174 nan 8.300 nan 0.000 0.444 83 F N 1.706 121.518 119.950 -0.229 0.000 2.451 83 F HA 0.057 4.583 4.527 -0.001 0.000 0.299 83 F C 2.050 177.662 175.800 -0.314 0.000 1.101 83 F CA 1.501 59.367 58.000 -0.223 0.000 1.436 83 F CB -0.526 38.373 39.000 -0.167 0.000 1.074 83 F HN 0.611 nan 8.300 nan 0.000 0.553 84 G N -0.791 107.794 108.800 -0.357 0.000 2.501 84 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.220 84 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.220 84 G C 1.136 175.873 174.900 -0.272 0.000 1.114 84 G CA 0.474 45.343 45.100 -0.386 0.000 0.757 84 G HN 0.308 nan 8.290 nan 0.000 0.559 85 F N -0.104 119.729 119.950 -0.195 0.000 2.732 85 F HA 0.285 4.813 4.527 0.001 0.000 0.303 85 F C 2.032 177.690 175.800 -0.237 0.000 1.110 85 F CA -1.442 56.472 58.000 -0.143 0.000 1.355 85 F CB -0.510 38.472 39.000 -0.029 0.000 1.081 85 F HN 0.029 nan 8.300 nan 0.000 0.565 86 V N -0.210 119.466 119.914 -0.397 0.000 2.594 86 V HA -0.306 3.813 4.120 -0.001 0.000 0.253 86 V C 2.176 178.128 176.094 -0.236 0.000 1.069 86 V CA 1.874 63.887 62.300 -0.479 0.000 1.082 86 V CB -0.541 30.577 31.823 -1.174 0.000 0.680 86 V HN 0.262 nan 8.190 nan 0.000 0.469 87 Y N 0.760 120.991 120.300 -0.115 0.000 2.193 87 Y HA -0.216 4.333 4.550 -0.002 0.000 0.285 87 Y C 2.468 178.351 175.900 -0.030 0.000 1.166 87 Y CA 1.810 59.872 58.100 -0.064 0.000 1.181 87 Y CB -0.849 37.591 38.460 -0.034 0.000 0.976 87 Y HN 0.350 nan 8.280 nan 0.000 0.520 88 E N -0.731 119.553 120.200 0.140 0.000 2.204 88 E HA -0.076 4.273 4.350 -0.001 0.000 0.194 88 E C 1.311 177.944 176.600 0.055 0.000 0.989 88 E CA 0.802 57.250 56.400 0.080 0.000 0.824 88 E CB -0.055 29.677 29.700 0.053 0.000 0.756 88 E HN 0.197 nan 8.360 nan 0.000 0.477 89 V N 0.645 120.586 119.914 0.045 0.000 2.915 89 V HA 0.103 4.222 4.120 -0.001 0.000 0.364 89 V C 0.706 176.817 176.094 0.029 0.000 1.354 89 V CA -0.031 62.292 62.300 0.038 0.000 1.213 89 V CB -0.023 31.828 31.823 0.047 0.000 1.268 89 V HN 0.175 nan 8.190 nan 0.000 0.557 90 M N -0.007 119.612 119.600 0.032 0.000 2.229 90 M HA -0.059 4.420 4.480 -0.001 0.000 0.264 90 M C 1.720 178.038 176.300 0.030 0.000 1.063 90 M CA 1.857 57.174 55.300 0.028 0.000 1.114 90 M CB -0.772 31.858 32.600 0.049 0.000 1.387 90 M HN 0.601 nan 8.290 nan 0.000 0.420 91 D N -0.043 120.375 120.400 0.030 0.000 2.097 91 D HA -0.080 4.559 4.640 -0.001 0.000 0.197 91 D C 1.853 178.171 176.300 0.030 0.000 0.984 91 D CA 1.418 55.434 54.000 0.027 0.000 0.826 91 D CB 0.237 41.051 40.800 0.023 0.000 0.973 91 D HN 0.129 nan 8.370 nan 0.000 0.460 92 S N -0.677 115.044 115.700 0.035 0.000 2.399 92 S HA -0.083 4.386 4.470 -0.001 0.000 0.231 92 S C 1.956 176.582 174.600 0.044 0.000 1.022 92 S CA 0.669 58.892 58.200 0.040 0.000 0.983 92 S CB -0.156 63.073 63.200 0.048 0.000 0.803 92 S HN 0.326 nan 8.310 nan 0.000 0.480 93 I N 0.218 120.815 120.570 0.045 0.000 2.272 93 I HA -0.119 4.050 4.170 -0.001 0.000 0.235 93 I C 2.105 178.246 176.117 0.041 0.000 1.071 93 I CA 0.842 62.172 61.300 0.050 0.000 1.374 93 I CB -0.427 37.610 38.000 0.061 0.000 1.121 93 I HN 0.312 nan 8.210 nan 0.000 0.420 94 C N 0.759 120.079 119.300 0.033 0.000 2.485 94 C HA 0.109 4.568 4.460 -0.001 0.000 0.278 94 C C 2.592 177.590 174.990 0.014 0.000 1.356 94 C CA 0.613 59.643 59.018 0.021 0.000 1.747 94 C CB -1.316 26.434 27.740 0.018 0.000 2.001 94 C HN 0.687 nan 8.230 nan 0.000 0.501 95 G N -0.956 107.856 108.800 0.019 0.000 2.838 95 G HA2 0.096 4.055 3.960 -0.001 0.000 0.210 95 G HA3 0.096 4.055 3.960 -0.001 0.000 0.210 95 G C 1.537 176.452 174.900 0.025 0.000 1.153 95 G CA 0.413 45.524 45.100 0.018 0.000 0.778 95 G HN 0.461 nan 8.290 nan 0.000 0.539 96 Q N -0.454 119.364 119.800 0.030 0.000 2.274 96 Q HA 0.166 4.505 4.340 -0.001 0.000 0.172 96 Q C 2.562 178.589 176.000 0.045 0.000 0.613 96 Q CA 0.539 56.363 55.803 0.035 0.000 0.789 96 Q CB -0.940 27.816 28.738 0.030 0.000 1.125 96 Q HN 0.501 nan 8.270 nan 0.000 0.501 97 M N 0.451 120.080 119.600 0.047 0.000 2.106 97 M HA 0.034 4.513 4.480 -0.001 0.000 0.259 97 M C 1.941 178.279 176.300 0.064 0.000 1.068 97 M CA 2.343 57.677 55.300 0.057 0.000 1.100 97 M CB -0.634 32.001 32.600 0.059 0.000 1.351 97 M HN 0.080 nan 8.290 nan 0.000 0.404 98 A N 0.839 123.689 122.820 0.050 0.000 2.125 98 A HA -0.059 4.261 4.320 -0.001 0.000 0.219 98 A C 2.074 179.685 177.584 0.045 0.000 1.156 98 A CA 1.337 53.399 52.037 0.042 0.000 0.671 98 A CB -0.550 18.463 19.000 0.023 0.000 0.794 98 A HN 0.722 nan 8.150 nan 0.000 0.459 99 R N -1.139 119.397 120.500 0.060 0.000 2.404 99 R HA 0.256 4.596 4.340 -0.001 0.000 0.237 99 R C 1.205 177.605 176.300 0.166 0.000 0.907 99 R CA -0.209 55.947 56.100 0.092 0.000 1.063 99 R CB 0.060 30.397 30.300 0.062 0.000 1.134 99 R HN 0.314 nan 8.270 nan 0.000 0.529 100 I N 1.818 122.466 120.570 0.130 0.000 2.091 100 I HA -0.348 3.822 4.170 -0.001 0.000 0.239 100 I C 2.562 178.787 176.117 0.180 0.000 1.061 100 I CA 1.729 63.112 61.300 0.138 0.000 1.317 100 I CB -0.895 37.171 38.000 0.109 0.000 1.031 100 I HN 0.208 nan 8.210 nan 0.000 0.401 101 R N -0.146 120.466 120.500 0.187 0.000 2.096 101 R HA -0.271 4.068 4.340 -0.001 0.000 0.240 101 R C 2.618 179.018 176.300 0.166 0.000 1.139 101 R CA 2.149 58.357 56.100 0.180 0.000 0.952 101 R CB -0.670 29.728 30.300 0.164 0.000 0.854 101 R HN 0.379 nan 8.270 nan 0.000 0.436 102 Y N 1.014 121.352 120.300 0.063 0.000 2.145 102 Y HA -0.230 4.319 4.550 -0.001 0.000 0.286 102 Y C 2.520 178.450 175.900 0.051 0.000 1.145 102 Y CA 2.126 60.255 58.100 0.048 0.000 1.148 102 Y CB -0.330 38.153 38.460 0.038 0.000 0.981 102 Y HN 0.011 nan 8.280 nan 0.000 0.507 103 R N -0.174 120.479 120.500 0.255 0.000 2.096 103 R HA -0.138 4.201 4.340 -0.001 0.000 0.235 103 R C 1.592 177.914 176.300 0.038 0.000 1.127 103 R CA 1.969 58.152 56.100 0.139 0.000 0.968 103 R CB -0.534 29.873 30.300 0.179 0.000 0.861 103 R HN 0.541 nan 8.270 nan 0.000 0.440 104 T N -3.400 111.202 114.554 0.081 0.000 3.122 104 T HA 0.221 4.570 4.350 -0.001 0.000 0.250 104 T C 0.935 175.651 174.700 0.027 0.000 1.067 104 T CA 0.243 62.400 62.100 0.095 0.000 0.966 104 T CB 0.668 69.679 68.868 0.238 0.000 1.002 104 T HN 0.375 nan 8.240 nan 0.000 0.542 105 G N 0.811 109.589 108.800 -0.037 0.000 2.356 105 G HA2 0.093 4.053 3.960 -0.001 0.000 0.296 105 G HA3 0.093 4.053 3.960 -0.001 0.000 0.296 105 G C 1.131 176.020 174.900 -0.018 0.000 1.022 105 G CA 0.451 45.513 45.100 -0.065 0.000 0.961 105 G HN 1.734 nan 8.290 nan 0.000 0.510 106 G N -0.572 108.243 108.800 0.024 0.000 2.299 106 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.237 106 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.237 106 G C 1.330 176.241 174.900 0.018 0.000 1.027 106 G CA 1.322 46.440 45.100 0.030 0.000 0.619 106 G HN 1.578 nan 8.290 nan 0.000 0.513 107 R N 0.157 120.639 120.500 -0.030 0.000 2.117 107 R HA 0.052 4.392 4.340 -0.001 0.000 0.243 107 R C 0.489 176.611 176.300 -0.297 0.000 1.143 107 R CA 1.584 57.579 56.100 -0.175 0.000 0.968 107 R CB -0.383 29.787 30.300 -0.217 0.000 0.863 107 R HN 0.498 nan 8.270 nan 0.000 0.444 108 Y N -1.113 119.223 120.300 0.061 0.000 2.536 108 Y HA 0.383 4.933 4.550 -0.000 0.000 0.347 108 Y C -0.211 175.761 175.900 0.120 0.000 1.000 108 Y CA -0.856 57.273 58.100 0.049 0.000 1.051 108 Y CB 1.803 40.271 38.460 0.014 0.000 1.259 108 Y HN 0.279 nan 8.280 nan 0.000 0.468 109 H N -0.944 118.250 119.070 0.206 0.000 2.977 109 H HA 0.728 5.283 4.556 -0.001 0.000 0.350 109 H C -1.558 173.841 175.328 0.117 0.000 1.238 109 H CA -1.367 54.759 56.048 0.129 0.000 1.124 109 H CB 1.395 31.204 29.762 0.079 0.000 1.866 109 H HN 0.396 nan 8.280 nan 0.000 0.550 110 M N 2.459 122.187 119.600 0.212 0.000 2.065 110 M HA 0.225 4.704 4.480 -0.001 0.000 0.308 110 M C -2.698 173.705 176.300 0.172 0.000 0.939 110 M CA -1.854 53.520 55.300 0.122 0.000 0.890 110 M CB 1.561 34.221 32.600 0.100 0.000 1.383 110 M HN 0.545 nan 8.290 nan 0.000 0.381 111 P HA 0.252 nan 4.420 nan 0.000 0.226 111 P C -0.462 176.894 177.300 0.094 0.000 1.783 111 P CA 0.234 63.434 63.100 0.167 0.000 0.980 111 P CB -0.396 31.427 31.700 0.204 0.000 1.967 112 I N 0.808 121.422 120.570 0.075 0.000 2.354 112 I HA 0.248 4.417 4.170 -0.001 0.000 0.292 112 I C 0.364 176.484 176.117 0.005 0.000 0.989 112 I CA -0.250 61.075 61.300 0.042 0.000 1.188 112 I CB 1.739 39.772 38.000 0.054 0.000 1.342 112 I HN -0.108 nan 8.210 nan 0.000 0.457 113 T N 7.198 121.728 114.554 -0.040 0.000 2.791 113 T HA 0.536 4.886 4.350 -0.001 0.000 0.288 113 T C -0.078 174.572 174.700 -0.083 0.000 0.999 113 T CA -0.313 61.748 62.100 -0.065 0.000 0.952 113 T CB 0.627 69.419 68.868 -0.127 0.000 0.938 113 T HN 0.258 nan 8.240 nan 0.000 0.444 114 I N 3.852 124.399 120.570 -0.040 0.000 2.315 114 I HA 0.374 4.543 4.170 -0.001 0.000 0.291 114 I C 0.669 176.777 176.117 -0.014 0.000 1.006 114 I CA -0.647 60.627 61.300 -0.044 0.000 1.265 114 I CB 0.926 38.929 38.000 0.006 0.000 1.387 114 I HN 0.303 nan 8.210 nan 0.000 0.475 115 R N 4.058 124.541 120.500 -0.030 0.000 2.474 115 R HA 0.667 5.006 4.340 -0.001 0.000 0.295 115 R C -0.626 175.667 176.300 -0.012 0.000 0.980 115 R CA -0.524 55.599 56.100 0.037 0.000 0.934 115 R CB 1.898 32.223 30.300 0.042 0.000 1.101 115 R HN 0.552 nan 8.270 nan 0.000 0.469 116 S N 2.808 118.479 115.700 -0.049 0.000 2.584 116 S HA 0.378 4.847 4.470 -0.001 0.000 0.280 116 S C -2.784 171.774 174.600 -0.070 0.000 1.162 116 S CA -1.237 56.922 58.200 -0.069 0.000 0.951 116 S CB 1.665 64.829 63.200 -0.059 0.000 1.108 116 S HN 0.377 nan 8.310 nan 0.000 0.464 117 P HA 0.633 nan 4.420 nan 0.000 0.276 117 P C -0.971 176.384 177.300 0.093 0.000 1.252 117 P CA -0.290 62.766 63.100 -0.074 0.000 0.802 117 P CB 0.496 32.104 31.700 -0.154 0.000 1.035 118 F N -3.030 116.761 119.950 -0.266 0.000 2.858 118 F HA 0.714 5.240 4.527 -0.002 0.000 0.319 118 F C -0.917 174.573 175.800 -0.517 0.000 1.166 118 F CA -0.471 57.386 58.000 -0.238 0.000 0.899 118 F CB 0.609 39.508 39.000 -0.169 0.000 1.332 118 F HN 0.808 nan 8.300 nan 0.000 0.461 119 G N -0.048 108.263 108.800 -0.814 0.000 2.697 119 G HA2 0.523 4.482 3.960 -0.001 0.000 0.684 119 G HA3 0.523 4.482 3.960 -0.001 0.000 0.684 119 G C -0.725 173.934 174.900 -0.403 0.000 1.274 119 G CA -0.269 44.089 45.100 -1.236 0.000 0.806 119 G HN 1.874 nan 8.290 nan 0.000 0.644 120 G N -1.203 107.617 108.800 0.032 0.000 2.531 120 G HA2 0.840 4.800 3.960 -0.001 0.000 0.313 120 G HA3 0.840 4.800 3.960 -0.001 0.000 0.313 120 G C 1.186 176.233 174.900 0.245 0.000 1.238 120 G CA 0.769 46.021 45.100 0.254 0.000 0.994 120 G HN 2.497 nan 8.290 nan 0.000 0.493 121 G N -2.572 106.377 108.800 0.248 0.000 2.159 121 G HA2 -0.026 3.933 3.960 -0.001 0.000 0.227 121 G HA3 -0.026 3.933 3.960 -0.001 0.000 0.227 121 G C 0.543 175.555 174.900 0.187 0.000 0.986 121 G CA 0.784 46.011 45.100 0.212 0.000 0.651 121 G HN 2.067 nan 8.290 nan 0.000 0.523 122 V N -3.871 116.162 119.914 0.198 0.000 3.017 122 V HA 0.528 4.648 4.120 -0.001 0.000 0.354 122 V C 0.840 177.069 176.094 0.226 0.000 1.389 122 V CA 0.166 62.565 62.300 0.166 0.000 1.163 122 V CB -0.703 31.199 31.823 0.132 0.000 1.178 122 V HN 0.656 nan 8.190 nan 0.000 0.547 123 H N 1.599 120.707 119.070 0.064 0.000 2.557 123 H HA -0.146 4.410 4.556 -0.001 0.000 0.319 123 H C 0.967 176.291 175.328 -0.007 0.000 1.102 123 H CA 1.195 57.268 56.048 0.041 0.000 1.126 123 H CB -1.719 28.066 29.762 0.039 0.000 1.498 123 H HN 1.005 nan 8.280 nan 0.000 0.411 124 T N -1.231 113.343 114.554 0.034 0.000 2.849 124 T HA 0.548 4.898 4.350 -0.001 0.000 0.284 124 T C -1.604 172.952 174.700 -0.240 0.000 1.004 124 T CA -1.379 60.647 62.100 -0.124 0.000 1.021 124 T CB 2.484 71.257 68.868 -0.159 0.000 1.013 124 T HN 0.152 nan 8.240 nan 0.000 0.527 125 P HA 0.246 nan 4.420 nan 0.000 0.289 125 P C -0.037 177.039 177.300 -0.373 0.000 1.299 125 P CA -0.640 62.229 63.100 -0.385 0.000 0.766 125 P CB 0.408 31.860 31.700 -0.414 0.000 1.226 126 E N -0.304 119.758 120.200 -0.229 0.000 2.537 126 E HA -0.105 4.244 4.350 -0.001 0.000 0.269 126 E C 0.300 176.896 176.600 -0.006 0.000 1.038 126 E CA 0.104 56.415 56.400 -0.149 0.000 0.977 126 E CB -0.235 29.393 29.700 -0.120 0.000 0.973 126 E HN 0.347 nan 8.360 nan 0.000 0.456 127 L N 2.553 123.740 121.223 -0.060 0.000 3.991 127 L HA -0.318 4.021 4.340 -0.001 0.000 0.437 127 L C 0.359 177.150 176.870 -0.132 0.000 1.138 127 L CA 0.508 55.325 54.840 -0.038 0.000 0.964 127 L CB -1.320 40.808 42.059 0.116 0.000 1.867 127 L HN 0.682 nan 8.230 nan 0.000 1.028 128 H N -2.669 116.148 119.070 -0.421 0.000 2.557 128 H HA 0.169 4.724 4.556 -0.002 0.000 0.281 128 H C 1.759 176.858 175.328 -0.381 0.000 0.990 128 H CA 1.192 56.890 56.048 -0.584 0.000 1.278 128 H CB 0.567 29.866 29.762 -0.770 0.000 1.451 128 H HN 0.229 nan 8.280 nan 0.000 0.516 129 S N 0.182 115.652 115.700 -0.383 0.000 2.578 129 S HA 0.092 4.561 4.470 -0.001 0.000 0.231 129 S C -0.345 174.018 174.600 -0.396 0.000 0.994 129 S CA -0.330 57.620 58.200 -0.417 0.000 0.956 129 S CB 0.371 63.257 63.200 -0.523 0.000 0.870 129 S HN 0.317 nan 8.310 nan 0.000 0.494 130 D N 2.349 122.531 120.400 -0.363 0.000 2.449 130 D HA 0.126 4.765 4.640 -0.001 0.000 0.236 130 D C -0.186 176.204 176.300 0.150 0.000 1.149 130 D CA 0.727 54.681 54.000 -0.076 0.000 0.878 130 D CB 0.429 41.200 40.800 -0.048 0.000 1.198 130 D HN -0.052 nan 8.370 nan 0.000 0.446 131 S N 1.294 117.146 115.700 0.255 0.000 2.434 131 S HA 0.249 4.719 4.470 -0.001 0.000 0.318 131 S C 0.680 175.365 174.600 0.142 0.000 1.062 131 S CA -0.568 57.774 58.200 0.237 0.000 1.116 131 S CB 0.141 63.533 63.200 0.321 0.000 0.977 131 S HN 0.321 nan 8.310 nan 0.000 0.480 132 L N 2.792 124.075 121.223 0.101 0.000 2.857 132 L HA 0.159 4.499 4.340 -0.001 0.000 0.249 132 L C 2.351 179.298 176.870 0.128 0.000 1.172 132 L CA -0.082 54.806 54.840 0.080 0.000 0.980 132 L CB -0.035 41.961 42.059 -0.105 0.000 1.299 132 L HN 0.580 nan 8.230 nan 0.000 0.535 133 E N 1.095 121.326 120.200 0.052 0.000 2.219 133 E HA -0.214 4.136 4.350 -0.001 0.000 0.198 133 E C 1.800 178.408 176.600 0.014 0.000 0.998 133 E CA 1.637 58.029 56.400 -0.014 0.000 0.818 133 E CB -0.348 29.257 29.700 -0.159 0.000 0.741 133 E HN 0.407 nan 8.360 nan 0.000 0.477 134 G N 1.654 110.479 108.800 0.042 0.000 2.462 134 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.220 134 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.220 134 G C 1.789 176.710 174.900 0.035 0.000 1.121 134 G CA 0.990 46.112 45.100 0.037 0.000 0.758 134 G HN 0.249 nan 8.290 nan 0.000 0.559 135 L N 0.601 121.853 121.223 0.049 0.000 2.023 135 L HA -0.044 4.296 4.340 -0.001 0.000 0.205 135 L C 3.056 179.948 176.870 0.037 0.000 1.073 135 L CA 1.170 56.035 54.840 0.042 0.000 0.745 135 L CB -0.771 41.308 42.059 0.034 0.000 0.900 135 L HN 0.227 nan 8.230 nan 0.000 0.435 136 V N -2.621 117.329 119.914 0.060 0.000 2.809 136 V HA -0.022 4.097 4.120 -0.001 0.000 0.256 136 V C 2.478 178.583 176.094 0.017 0.000 1.080 136 V CA 1.247 63.582 62.300 0.058 0.000 1.102 136 V CB -1.110 30.787 31.823 0.123 0.000 0.705 136 V HN 0.308 nan 8.190 nan 0.000 0.475 137 A N -0.138 122.680 122.820 -0.003 0.000 2.067 137 A HA -0.122 4.198 4.320 -0.001 0.000 0.219 137 A C 2.157 179.729 177.584 -0.021 0.000 1.158 137 A CA 1.537 53.556 52.037 -0.030 0.000 0.661 137 A CB -0.470 18.497 19.000 -0.056 0.000 0.801 137 A HN 0.659 nan 8.150 nan 0.000 0.452 138 Q N -1.247 118.548 119.800 -0.008 0.000 2.425 138 Q HA 0.027 4.366 4.340 -0.001 0.000 0.204 138 Q C 0.383 176.375 176.000 -0.013 0.000 0.933 138 Q CA 0.107 55.905 55.803 -0.009 0.000 0.939 138 Q CB 0.240 28.977 28.738 -0.001 0.000 1.044 138 Q HN 0.590 nan 8.270 nan 0.000 0.513 139 Q N 1.625 121.419 119.800 -0.010 0.000 2.360 139 Q HA 0.233 4.573 4.340 -0.001 0.000 0.254 139 Q C -2.549 173.436 176.000 -0.026 0.000 0.975 139 Q CA -2.476 53.317 55.803 -0.017 0.000 0.912 139 Q CB 1.063 29.799 28.738 -0.003 0.000 1.212 139 Q HN -0.141 nan 8.270 nan 0.000 0.452 140 P HA 0.181 nan 4.420 nan 0.000 0.265 140 P C 0.268 177.542 177.300 -0.045 0.000 1.193 140 P CA 1.053 64.121 63.100 -0.053 0.000 0.765 140 P CB 0.904 32.549 31.700 -0.092 0.000 0.823 141 G N 1.308 110.097 108.800 -0.018 0.000 2.218 141 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.216 141 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.216 141 G C -0.190 174.721 174.900 0.018 0.000 0.994 141 G CA -0.445 44.659 45.100 0.007 0.000 0.637 141 G HN 0.434 nan 8.290 nan 0.000 0.505 142 L N 0.295 121.523 121.223 0.009 0.000 2.313 142 L HA 0.746 5.086 4.340 -0.001 0.000 0.268 142 L C -0.067 176.805 176.870 0.003 0.000 1.010 142 L CA -1.098 53.749 54.840 0.013 0.000 0.814 142 L CB 1.749 43.817 42.059 0.015 0.000 1.304 142 L HN -0.125 nan 8.230 nan 0.000 0.441 143 K N 1.693 122.095 120.400 0.004 0.000 2.507 143 K HA 0.518 4.837 4.320 -0.001 0.000 0.252 143 K C -1.496 175.095 176.600 -0.015 0.000 0.943 143 K CA -0.615 55.669 56.287 -0.005 0.000 0.808 143 K CB 2.714 35.218 32.500 0.006 0.000 1.142 143 K HN 0.225 nan 8.250 nan 0.000 0.426 144 V N 3.077 122.965 119.914 -0.044 0.000 2.370 144 V HA 0.343 4.463 4.120 -0.001 0.000 0.283 144 V C -0.132 175.906 176.094 -0.094 0.000 1.023 144 V CA -0.917 61.332 62.300 -0.084 0.000 0.857 144 V CB 1.585 33.337 31.823 -0.119 0.000 0.985 144 V HN 0.418 nan 8.190 nan 0.000 0.443 145 V N 6.541 126.402 119.914 -0.089 0.000 2.495 145 V HA 0.553 4.673 4.120 -0.001 0.000 0.298 145 V C -0.289 175.655 176.094 -0.250 0.000 1.031 145 V CA -0.363 61.886 62.300 -0.085 0.000 0.871 145 V CB 1.918 33.800 31.823 0.098 0.000 0.988 145 V HN 0.748 nan 8.190 nan 0.000 0.432 146 I N 6.971 127.432 120.570 -0.181 0.000 2.583 146 I HA 0.322 4.492 4.170 -0.001 0.000 0.276 146 I C -2.396 173.689 176.117 -0.053 0.000 1.089 146 I CA -1.491 59.722 61.300 -0.146 0.000 1.103 146 I CB 2.116 40.136 38.000 0.033 0.000 1.209 146 I HN 0.449 nan 8.210 nan 0.000 0.484 147 P HA 0.114 nan 4.420 nan 0.000 0.274 147 P C 0.379 177.699 177.300 0.033 0.000 1.231 147 P CA -0.125 62.965 63.100 -0.018 0.000 0.790 147 P CB 1.679 33.363 31.700 -0.026 0.000 0.951 148 S N -0.541 115.213 115.700 0.089 0.000 2.632 148 S HA 0.176 4.646 4.470 -0.001 0.000 0.237 148 S C 0.478 175.208 174.600 0.216 0.000 1.037 148 S CA 0.179 58.442 58.200 0.105 0.000 1.009 148 S CB -0.400 62.853 63.200 0.089 0.000 0.974 148 S HN 0.701 nan 8.310 nan 0.000 0.544 149 T N -2.153 112.537 114.554 0.227 0.000 2.864 149 T HA 0.611 4.961 4.350 -0.001 0.000 0.299 149 T C -2.812 171.976 174.700 0.147 0.000 1.166 149 T CA -1.543 60.741 62.100 0.307 0.000 1.007 149 T CB 1.351 70.436 68.868 0.361 0.000 1.219 149 T HN -0.287 nan 8.240 nan 0.000 0.506 150 P HA -0.087 nan 4.420 nan 0.000 0.215 150 P C 1.083 178.459 177.300 0.127 0.000 1.157 150 P CA 0.900 64.003 63.100 0.005 0.000 0.868 150 P CB -0.170 31.468 31.700 -0.104 0.000 0.788 151 Y N 0.927 121.287 120.300 0.100 0.000 2.128 151 Y HA -0.250 4.299 4.550 -0.001 0.000 0.284 151 Y C 1.872 177.909 175.900 0.229 0.000 1.154 151 Y CA 1.878 60.084 58.100 0.178 0.000 1.149 151 Y CB -0.810 37.722 38.460 0.120 0.000 0.976 151 Y HN -0.077 nan 8.280 nan 0.000 0.505 152 D N -0.253 120.294 120.400 0.244 0.000 2.149 152 D HA -0.115 4.524 4.640 -0.001 0.000 0.201 152 D C 2.276 178.651 176.300 0.126 0.000 0.972 152 D CA 1.274 55.380 54.000 0.176 0.000 0.835 152 D CB -0.546 40.380 40.800 0.210 0.000 0.966 152 D HN 0.475 nan 8.370 nan 0.000 0.476 153 A N 1.247 124.152 122.820 0.142 0.000 1.877 153 A HA -0.218 4.101 4.320 -0.001 0.000 0.216 153 A C 2.107 179.770 177.584 0.133 0.000 1.186 153 A CA 1.807 53.980 52.037 0.227 0.000 0.620 153 A CB -0.477 18.639 19.000 0.193 0.000 0.822 153 A HN 0.166 nan 8.150 nan 0.000 0.443 154 K N -0.726 119.660 120.400 -0.023 0.000 2.057 154 K HA -0.093 4.226 4.320 -0.001 0.000 0.207 154 K C 2.025 178.380 176.600 -0.407 0.000 1.049 154 K CA 1.438 57.599 56.287 -0.210 0.000 0.931 154 K CB -0.519 31.836 32.500 -0.241 0.000 0.714 154 K HN 0.376 nan 8.250 nan 0.000 0.440 155 G N 1.114 109.675 108.800 -0.398 0.000 2.402 155 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.216 155 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.216 155 G C 1.476 176.277 174.900 -0.166 0.000 1.162 155 G CA 0.592 45.463 45.100 -0.380 0.000 0.777 155 G HN 0.210 nan 8.290 nan 0.000 0.539 156 L N -0.375 120.828 121.223 -0.033 0.000 2.109 156 L HA 0.077 4.416 4.340 -0.001 0.000 0.207 156 L C 2.599 179.420 176.870 -0.083 0.000 1.086 156 L CA 0.155 55.022 54.840 0.044 0.000 0.760 156 L CB -0.312 41.880 42.059 0.222 0.000 0.910 156 L HN 0.167 nan 8.230 nan 0.000 0.437 157 L N -0.009 121.060 121.223 -0.256 0.000 2.093 157 L HA -0.149 4.191 4.340 -0.001 0.000 0.208 157 L C 2.252 178.883 176.870 -0.399 0.000 1.085 157 L CA 1.679 56.130 54.840 -0.649 0.000 0.755 157 L CB -0.290 41.322 42.059 -0.746 0.000 0.904 157 L HN 0.111 nan 8.230 nan 0.000 0.435 158 I N -1.657 118.732 120.570 -0.302 0.000 2.252 158 I HA -0.253 3.916 4.170 -0.001 0.000 0.245 158 I C 2.335 178.346 176.117 -0.176 0.000 1.102 158 I CA 1.122 62.277 61.300 -0.242 0.000 1.385 158 I CB -0.382 37.458 38.000 -0.267 0.000 1.064 158 I HN 0.164 nan 8.210 nan 0.000 0.414 159 S N 0.862 116.474 115.700 -0.146 0.000 2.368 159 S HA -0.154 4.315 4.470 -0.001 0.000 0.225 159 S C 2.288 176.836 174.600 -0.087 0.000 1.030 159 S CA 1.340 59.489 58.200 -0.085 0.000 0.999 159 S CB -0.348 62.827 63.200 -0.042 0.000 0.844 159 S HN 0.530 nan 8.310 nan 0.000 0.459 160 A N 1.589 124.335 122.820 -0.123 0.000 1.883 160 A HA -0.105 4.214 4.320 -0.001 0.000 0.217 160 A C 2.076 179.585 177.584 -0.124 0.000 1.186 160 A CA 1.447 53.412 52.037 -0.120 0.000 0.624 160 A CB -0.790 18.084 19.000 -0.210 0.000 0.822 160 A HN 0.499 nan 8.150 nan 0.000 0.444 161 I N -1.180 119.287 120.570 -0.171 0.000 2.315 161 I HA -0.232 3.937 4.170 -0.001 0.000 0.248 161 I C 2.706 178.779 176.117 -0.072 0.000 1.117 161 I CA 1.258 62.480 61.300 -0.130 0.000 1.404 161 I CB -0.336 37.568 38.000 -0.162 0.000 1.071 161 I HN 0.288 nan 8.210 nan 0.000 0.419 162 R N 0.321 120.778 120.500 -0.072 0.000 2.148 162 R HA -0.067 4.272 4.340 -0.001 0.000 0.223 162 R C 0.855 177.141 176.300 -0.023 0.000 1.088 162 R CA 0.300 56.375 56.100 -0.042 0.000 0.985 162 R CB -0.325 29.947 30.300 -0.047 0.000 0.880 162 R HN 0.335 nan 8.270 nan 0.000 0.451 163 D N 0.957 121.341 120.400 -0.026 0.000 2.472 163 D HA -0.076 4.564 4.640 -0.001 0.000 0.237 163 D C 0.112 176.418 176.300 0.009 0.000 1.141 163 D CA 0.458 54.450 54.000 -0.012 0.000 0.875 163 D CB 0.582 41.377 40.800 -0.010 0.000 1.192 163 D HN 0.050 nan 8.370 nan 0.000 0.450 164 N N 2.604 121.303 118.700 -0.001 0.000 2.314 164 N HA 0.039 4.779 4.740 -0.001 0.000 0.200 164 N C -0.662 174.909 175.510 0.102 0.000 1.135 164 N CA 0.115 53.181 53.050 0.028 0.000 0.835 164 N CB 0.555 38.944 38.487 -0.163 0.000 0.989 164 N HN 0.448 nan 8.380 nan 0.000 0.478 165 D N 0.133 120.575 120.400 0.069 0.000 2.477 165 D HA 0.351 4.990 4.640 -0.001 0.000 0.234 165 D C -2.650 173.691 176.300 0.067 0.000 1.048 165 D CA -1.537 52.514 54.000 0.085 0.000 0.959 165 D CB 2.007 42.841 40.800 0.056 0.000 1.408 165 D HN -0.186 nan 8.370 nan 0.000 0.496 166 P HA 0.051 nan 4.420 nan 0.000 0.264 166 P C -0.704 176.616 177.300 0.034 0.000 1.193 166 P CA 0.054 63.184 63.100 0.050 0.000 0.763 166 P CB 0.570 32.302 31.700 0.053 0.000 0.810 167 V N 5.616 125.545 119.914 0.025 0.000 2.531 167 V HA 0.321 4.441 4.120 -0.001 0.000 0.301 167 V C -0.016 176.095 176.094 0.029 0.000 1.034 167 V CA -0.667 61.648 62.300 0.025 0.000 0.865 167 V CB 1.999 33.836 31.823 0.024 0.000 0.995 167 V HN 0.361 nan 8.190 nan 0.000 0.424 168 I N 4.662 125.241 120.570 0.015 0.000 2.315 168 I HA 0.347 4.516 4.170 -0.001 0.000 0.291 168 I C -0.538 175.570 176.117 -0.014 0.000 1.006 168 I CA -0.188 61.095 61.300 -0.030 0.000 1.265 168 I CB 0.912 38.859 38.000 -0.087 0.000 1.387 168 I HN 0.529 nan 8.210 nan 0.000 0.475 169 F N 7.632 127.467 119.950 -0.192 0.000 2.325 169 F HA 0.448 4.974 4.527 -0.001 0.000 0.369 169 F C -0.311 175.361 175.800 -0.214 0.000 1.095 169 F CA -0.669 57.232 58.000 -0.165 0.000 1.082 169 F CB 0.659 39.590 39.000 -0.114 0.000 1.289 169 F HN 0.227 nan 8.300 nan 0.000 0.462 170 L N 5.930 126.847 121.223 -0.510 0.000 2.278 170 L HA 0.336 4.675 4.340 -0.001 0.000 0.287 170 L C -0.217 176.537 176.870 -0.193 0.000 1.072 170 L CA -0.284 54.300 54.840 -0.427 0.000 0.819 170 L CB 0.633 42.273 42.059 -0.699 0.000 1.176 170 L HN 0.485 nan 8.230 nan 0.000 0.435 171 E N 2.831 122.970 120.200 -0.103 0.000 2.081 171 E HA 0.167 4.517 4.350 -0.001 0.000 0.276 171 E C -0.482 175.844 176.600 -0.456 0.000 0.950 171 E CA -0.617 55.639 56.400 -0.240 0.000 0.776 171 E CB 1.062 30.654 29.700 -0.180 0.000 1.094 171 E HN 0.376 nan 8.360 nan 0.000 0.402 172 H N 4.536 123.233 119.070 -0.622 0.000 2.899 172 H HA 0.035 4.591 4.556 -0.001 0.000 0.303 172 H C 1.020 175.802 175.328 -0.910 0.000 1.042 172 H CA 0.252 55.712 56.048 -0.979 0.000 1.479 172 H CB 0.711 30.026 29.762 -0.745 0.000 1.493 172 H HN 0.664 nan 8.280 nan 0.000 0.534 173 L N 4.184 124.909 121.223 -0.829 0.000 1.990 173 L HA -0.235 4.104 4.340 -0.001 0.000 0.213 173 L C 2.663 179.424 176.870 -0.181 0.000 1.072 173 L CA 1.709 56.203 54.840 -0.576 0.000 0.755 173 L CB -0.314 41.520 42.059 -0.375 0.000 0.889 173 L HN 0.554 nan 8.230 nan 0.000 0.432 174 K N 0.546 121.008 120.400 0.103 0.000 2.280 174 K HA -0.142 4.177 4.320 -0.001 0.000 0.202 174 K C 1.790 178.394 176.600 0.006 0.000 1.047 174 K CA 1.022 57.355 56.287 0.078 0.000 0.942 174 K CB 0.030 32.584 32.500 0.089 0.000 0.739 174 K HN 0.333 nan 8.250 nan 0.000 0.457 175 L N -0.033 121.163 121.223 -0.044 0.000 2.592 175 L HA 0.019 4.358 4.340 -0.001 0.000 0.227 175 L C 1.427 178.324 176.870 0.046 0.000 1.127 175 L CA -0.256 54.583 54.840 -0.001 0.000 0.884 175 L CB -0.194 41.838 42.059 -0.045 0.000 1.065 175 L HN 0.075 nan 8.230 nan 0.000 0.457 176 Y N 1.391 121.662 120.300 -0.048 0.000 2.128 176 Y HA -0.197 4.353 4.550 -0.001 0.000 0.284 176 Y C 2.128 177.993 175.900 -0.059 0.000 1.154 176 Y CA 1.373 59.426 58.100 -0.078 0.000 1.149 176 Y CB -0.063 38.321 38.460 -0.128 0.000 0.976 176 Y HN 0.106 nan 8.280 nan 0.000 0.505 177 R N -1.221 119.371 120.500 0.155 0.000 2.566 177 R HA 0.133 4.473 4.340 -0.001 0.000 0.388 177 R C 1.866 178.217 176.300 0.085 0.000 0.989 177 R CA 0.692 56.836 56.100 0.075 0.000 1.164 177 R CB 0.165 30.509 30.300 0.073 0.000 1.459 177 R HN 0.221 nan 8.270 nan 0.000 0.553 178 S N 1.055 116.836 115.700 0.135 0.000 2.387 178 S HA -0.121 4.349 4.470 -0.001 0.000 0.230 178 S C 0.604 175.366 174.600 0.270 0.000 1.035 178 S CA 0.852 59.152 58.200 0.166 0.000 1.014 178 S CB -0.436 62.850 63.200 0.144 0.000 0.836 178 S HN 0.350 nan 8.310 nan 0.000 0.466 179 F N -1.107 118.819 119.950 -0.041 0.000 2.779 179 F HA 0.774 5.301 4.527 -0.001 0.000 0.316 179 F C -0.807 174.994 175.800 0.001 0.000 1.164 179 F CA -1.886 56.096 58.000 -0.029 0.000 0.924 179 F CB 0.947 39.913 39.000 -0.056 0.000 1.348 179 F HN -0.207 nan 8.300 nan 0.000 0.467 180 R N 0.970 121.428 120.500 -0.070 0.000 2.832 180 R HA 0.658 4.997 4.340 -0.001 0.000 0.271 180 R C -1.473 174.790 176.300 -0.061 0.000 0.996 180 R CA -1.015 54.987 56.100 -0.164 0.000 0.977 180 R CB 2.375 32.653 30.300 -0.037 0.000 1.168 180 R HN 0.891 nan 8.270 nan 0.000 0.482 181 Q N 1.215 120.969 119.800 -0.076 0.000 2.435 181 Q HA 0.171 4.510 4.340 -0.001 0.000 0.282 181 Q C -1.548 174.479 176.000 0.044 0.000 1.020 181 Q CA -0.798 55.029 55.803 0.039 0.000 0.820 181 Q CB 2.261 31.052 28.738 0.089 0.000 1.436 181 Q HN 0.473 nan 8.270 nan 0.000 0.395 182 E N 1.327 121.563 120.200 0.060 0.000 2.366 182 E HA 0.334 4.684 4.350 -0.001 0.000 0.266 182 E C -1.644 175.029 176.600 0.123 0.000 1.015 182 E CA 0.074 56.512 56.400 0.063 0.000 0.906 182 E CB 1.033 30.754 29.700 0.035 0.000 0.979 182 E HN 0.365 nan 8.360 nan 0.000 0.443 183 V N 7.494 127.488 119.914 0.135 0.000 2.577 183 V HA 0.371 4.491 4.120 -0.001 0.000 0.303 183 V C -2.266 173.931 176.094 0.173 0.000 1.042 183 V CA -2.118 60.312 62.300 0.217 0.000 0.872 183 V CB 1.932 33.868 31.823 0.189 0.000 0.998 183 V HN 0.778 nan 8.190 nan 0.000 0.423 184 P HA 0.169 nan 4.420 nan 0.000 0.265 184 P C -0.375 177.038 177.300 0.188 0.000 1.193 184 P CA -0.020 63.149 63.100 0.114 0.000 0.765 184 P CB 0.593 32.272 31.700 -0.035 0.000 0.823 185 E N 1.487 121.760 120.200 0.122 0.000 2.369 185 E HA 0.500 4.850 4.350 -0.001 0.000 0.255 185 E C 1.009 177.683 176.600 0.123 0.000 1.172 185 E CA 0.569 57.033 56.400 0.107 0.000 0.932 185 E CB -0.101 29.639 29.700 0.068 0.000 1.040 185 E HN 0.679 nan 8.360 nan 0.000 0.454 186 G N 0.677 109.529 108.800 0.088 0.000 2.741 186 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.222 186 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.222 186 G C -0.829 174.119 174.900 0.081 0.000 1.364 186 G CA -0.101 45.045 45.100 0.076 0.000 0.866 186 G HN 0.650 nan 8.290 nan 0.000 0.555 187 E N -0.563 119.670 120.200 0.055 0.000 2.277 187 E HA 0.757 5.107 4.350 -0.001 0.000 0.274 187 E C -0.221 176.440 176.600 0.103 0.000 1.022 187 E CA -0.507 55.892 56.400 -0.002 0.000 0.853 187 E CB 1.297 30.978 29.700 -0.031 0.000 1.086 187 E HN 1.783 nan 8.360 nan 0.000 0.397 188 Y N -1.234 119.039 120.300 -0.045 0.000 2.641 188 Y HA 0.672 5.221 4.550 -0.001 0.000 0.333 188 Y C -1.206 174.654 175.900 -0.065 0.000 1.174 188 Y CA -0.872 57.202 58.100 -0.043 0.000 1.057 188 Y CB 1.035 39.473 38.460 -0.037 0.000 1.322 188 Y HN 0.723 nan 8.280 nan 0.000 0.457 189 T N 0.790 115.440 114.554 0.159 0.000 2.907 189 T HA 0.799 5.148 4.350 -0.001 0.000 0.292 189 T C -1.355 173.426 174.700 0.135 0.000 1.043 189 T CA -0.729 61.401 62.100 0.049 0.000 1.003 189 T CB 1.897 70.775 68.868 0.016 0.000 1.084 189 T HN 0.673 nan 8.240 nan 0.000 0.483 190 I N 3.114 123.729 120.570 0.076 0.000 2.447 190 I HA 0.421 4.590 4.170 -0.001 0.000 0.287 190 I C -2.337 173.820 176.117 0.065 0.000 1.023 190 I CA -2.880 58.482 61.300 0.104 0.000 1.083 190 I CB 1.708 39.777 38.000 0.115 0.000 1.245 190 I HN 0.542 nan 8.210 nan 0.000 0.434 191 P HA 0.188 nan 4.420 nan 0.000 0.267 191 P C -0.209 177.116 177.300 0.043 0.000 1.200 191 P CA 0.010 63.136 63.100 0.043 0.000 0.772 191 P CB 1.102 32.826 31.700 0.040 0.000 0.855 192 I N 0.990 121.578 120.570 0.031 0.000 2.519 192 I HA 0.288 4.457 4.170 -0.001 0.000 0.287 192 I C 1.522 177.652 176.117 0.021 0.000 1.047 192 I CA 0.419 61.737 61.300 0.030 0.000 1.381 192 I CB 0.340 38.354 38.000 0.024 0.000 1.417 192 I HN 0.719 nan 8.210 nan 0.000 0.540 193 G N 4.004 112.814 108.800 0.016 0.000 2.132 193 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.234 193 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.234 193 G C -0.129 174.779 174.900 0.013 0.000 0.989 193 G CA -0.153 44.951 45.100 0.007 0.000 0.676 193 G HN 0.593 nan 8.290 nan 0.000 0.522 194 K N 0.488 120.903 120.400 0.025 0.000 2.376 194 K HA 0.841 5.160 4.320 -0.001 0.000 0.257 194 K C 0.391 177.016 176.600 0.041 0.000 0.939 194 K CA 0.239 56.546 56.287 0.033 0.000 0.809 194 K CB 1.325 33.851 32.500 0.043 0.000 1.121 194 K HN 0.725 nan 8.250 nan 0.000 0.425 195 A N 2.780 125.622 122.820 0.036 0.000 2.298 195 A HA 0.738 5.058 4.320 -0.001 0.000 0.302 195 A C -0.959 176.655 177.584 0.050 0.000 1.177 195 A CA -0.094 51.970 52.037 0.044 0.000 0.912 195 A CB 0.375 19.395 19.000 0.034 0.000 1.331 195 A HN 0.900 nan 8.150 nan 0.000 0.504 196 D N -1.712 118.719 120.400 0.052 0.000 2.654 196 D HA 0.336 4.975 4.640 -0.001 0.000 0.231 196 D C -1.709 174.614 176.300 0.038 0.000 1.239 196 D CA -0.425 53.604 54.000 0.048 0.000 0.790 196 D CB 0.592 41.431 40.800 0.065 0.000 1.480 196 D HN 0.137 nan 8.370 nan 0.000 0.442 197 I N 2.228 122.813 120.570 0.026 0.000 2.294 197 I HA 0.115 4.285 4.170 -0.001 0.000 0.295 197 I C 1.570 177.695 176.117 0.013 0.000 1.098 197 I CA -0.312 60.998 61.300 0.017 0.000 1.277 197 I CB 0.783 38.788 38.000 0.009 0.000 1.434 197 I HN 0.197 nan 8.210 nan 0.000 0.498 198 K N 4.727 125.137 120.400 0.016 0.000 2.365 198 K HA 0.065 4.384 4.320 -0.001 0.000 0.199 198 K C 0.679 177.276 176.600 -0.005 0.000 1.045 198 K CA 0.555 56.849 56.287 0.010 0.000 0.962 198 K CB -0.134 32.376 32.500 0.016 0.000 0.759 198 K HN 0.495 nan 8.250 nan 0.000 0.469 199 R N 0.581 121.078 120.500 -0.006 0.000 2.522 199 R HA 0.139 4.479 4.340 -0.001 0.000 0.273 199 R C -1.471 174.823 176.300 -0.009 0.000 1.133 199 R CA -0.287 55.805 56.100 -0.013 0.000 0.969 199 R CB 1.411 31.699 30.300 -0.021 0.000 1.235 199 R HN -0.098 nan 8.270 nan 0.000 0.433 200 E N 1.872 122.066 120.200 -0.010 0.000 2.331 200 E HA 0.510 4.859 4.350 -0.001 0.000 0.272 200 E C -0.654 175.941 176.600 -0.008 0.000 1.036 200 E CA -0.114 56.281 56.400 -0.008 0.000 0.864 200 E CB 1.352 31.047 29.700 -0.008 0.000 1.035 200 E HN 0.746 nan 8.360 nan 0.000 0.408 201 G N 1.748 110.544 108.800 -0.006 0.000 2.649 201 G HA2 0.278 4.237 3.960 -0.001 0.000 0.290 201 G HA3 0.278 4.237 3.960 -0.001 0.000 0.290 201 G C -0.546 174.352 174.900 -0.004 0.000 1.426 201 G CA -0.540 44.556 45.100 -0.006 0.000 0.794 201 G HN 0.551 nan 8.290 nan 0.000 0.483 202 K N -1.657 118.741 120.400 -0.004 0.000 2.529 202 K HA 0.273 4.592 4.320 -0.001 0.000 0.215 202 K C -0.136 176.463 176.600 -0.001 0.000 1.286 202 K CA -0.039 56.247 56.287 -0.002 0.000 0.997 202 K CB 0.927 33.425 32.500 -0.002 0.000 1.063 202 K HN 0.219 nan 8.250 nan 0.000 0.590 203 D N 1.062 121.462 120.400 -0.001 0.000 2.324 203 D HA 0.221 4.860 4.640 -0.001 0.000 0.212 203 D C 0.319 176.618 176.300 -0.001 0.000 0.984 203 D CA 0.496 54.496 54.000 0.001 0.000 0.885 203 D CB 1.125 41.926 40.800 0.002 0.000 0.996 203 D HN 0.249 nan 8.370 nan 0.000 0.505 204 I N -0.016 120.552 120.570 -0.003 0.000 2.787 204 I HA 0.121 4.290 4.170 -0.001 0.000 0.294 204 I C -1.453 174.659 176.117 -0.007 0.000 1.365 204 I CA -0.298 60.998 61.300 -0.006 0.000 1.029 204 I CB 2.345 40.340 38.000 -0.007 0.000 1.313 204 I HN -0.332 nan 8.210 nan 0.000 0.431 205 T N 7.625 122.174 114.554 -0.009 0.000 2.767 205 T HA 0.558 4.907 4.350 -0.001 0.000 0.288 205 T C -0.232 174.465 174.700 -0.006 0.000 0.963 205 T CA -0.119 61.978 62.100 -0.006 0.000 1.019 205 T CB 0.522 69.387 68.868 -0.005 0.000 0.923 205 T HN 0.267 nan 8.240 nan 0.000 0.468 206 I N 4.783 125.352 120.570 -0.002 0.000 2.390 206 I HA 0.388 4.558 4.170 -0.001 0.000 0.283 206 I C -0.253 175.871 176.117 0.012 0.000 1.016 206 I CA -0.636 60.664 61.300 -0.000 0.000 1.151 206 I CB 1.030 39.027 38.000 -0.006 0.000 1.293 206 I HN 0.464 nan 8.210 nan 0.000 0.458 207 I N 6.010 126.593 120.570 0.021 0.000 2.342 207 I HA 0.655 4.825 4.170 -0.001 0.000 0.291 207 I C 0.388 176.548 176.117 0.073 0.000 1.010 207 I CA 0.073 61.401 61.300 0.047 0.000 1.308 207 I CB 1.276 39.304 38.000 0.048 0.000 1.400 207 I HN 0.653 nan 8.210 nan 0.000 0.488 208 A N 5.974 128.855 122.820 0.101 0.000 2.602 208 A HA 0.885 5.204 4.320 -0.001 0.000 0.290 208 A C -1.705 176.009 177.584 0.216 0.000 1.114 208 A CA -0.516 51.588 52.037 0.111 0.000 0.683 208 A CB 1.688 20.693 19.000 0.009 0.000 1.281 208 A HN 0.680 nan 8.150 nan 0.000 0.416 209 Y N -1.993 118.325 120.300 0.031 0.000 2.597 209 Y HA 0.770 5.320 4.550 -0.001 0.000 0.340 209 Y C 0.518 176.460 175.900 0.070 0.000 1.097 209 Y CA -0.777 57.348 58.100 0.042 0.000 1.037 209 Y CB 0.385 38.865 38.460 0.035 0.000 1.305 209 Y HN 2.518 nan 8.280 nan 0.000 0.463 210 G N 0.812 109.707 108.800 0.159 0.000 2.562 210 G HA2 -0.000 3.959 3.960 -0.001 0.000 0.250 210 G HA3 -0.000 3.959 3.960 -0.001 0.000 0.250 210 G C 0.908 175.734 174.900 -0.124 0.000 1.269 210 G CA 0.705 45.857 45.100 0.087 0.000 0.919 210 G HN 1.888 nan 8.290 nan 0.000 0.574 211 A N -1.237 121.361 122.820 -0.370 0.000 2.125 211 A HA 0.102 4.421 4.320 -0.001 0.000 0.219 211 A C 2.434 179.915 177.584 -0.172 0.000 1.156 211 A CA 2.595 54.372 52.037 -0.433 0.000 0.671 211 A CB -0.367 18.170 19.000 -0.773 0.000 0.794 211 A HN 0.675 nan 8.150 nan 0.000 0.459 212 M N -0.691 118.821 119.600 -0.147 0.000 2.476 212 M HA -0.040 4.439 4.480 -0.001 0.000 0.262 212 M C 1.983 178.246 176.300 -0.060 0.000 1.079 212 M CA 0.804 56.043 55.300 -0.103 0.000 1.104 212 M CB -1.070 31.430 32.600 -0.166 0.000 1.409 212 M HN 0.258 nan 8.290 nan 0.000 0.467 213 V N -0.463 119.426 119.914 -0.041 0.000 2.295 213 V HA -0.288 3.832 4.120 -0.001 0.000 0.246 213 V C 2.399 178.482 176.094 -0.018 0.000 1.049 213 V CA 2.189 64.483 62.300 -0.010 0.000 1.024 213 V CB -1.012 30.823 31.823 0.020 0.000 0.648 213 V HN 0.447 nan 8.190 nan 0.000 0.447 214 H N 0.496 119.492 119.070 -0.123 0.000 2.321 214 H HA -0.135 4.420 4.556 -0.001 0.000 0.300 214 H C 2.277 177.538 175.328 -0.111 0.000 1.087 214 H CA 1.929 57.883 56.048 -0.157 0.000 1.319 214 H CB 0.028 29.660 29.762 -0.218 0.000 1.379 214 H HN 0.318 nan 8.280 nan 0.000 0.501 215 E N -0.020 120.121 120.200 -0.099 0.000 2.153 215 E HA -0.114 4.235 4.350 -0.001 0.000 0.194 215 E C 2.414 178.978 176.600 -0.059 0.000 0.988 215 E CA 1.145 57.503 56.400 -0.069 0.000 0.811 215 E CB -0.202 29.517 29.700 0.031 0.000 0.746 215 E HN 0.459 nan 8.360 nan 0.000 0.466 216 S N 0.740 116.401 115.700 -0.065 0.000 2.387 216 S HA 0.018 4.487 4.470 -0.001 0.000 0.226 216 S C 2.110 176.665 174.600 -0.076 0.000 1.026 216 S CA 0.348 58.521 58.200 -0.045 0.000 0.972 216 S CB -0.053 63.128 63.200 -0.031 0.000 0.814 216 S HN 0.171 nan 8.310 nan 0.000 0.477 217 L N 1.164 122.309 121.223 -0.129 0.000 2.093 217 L HA -0.082 4.257 4.340 -0.001 0.000 0.208 217 L C 2.466 179.220 176.870 -0.193 0.000 1.085 217 L CA 1.141 55.893 54.840 -0.146 0.000 0.755 217 L CB -0.334 41.629 42.059 -0.160 0.000 0.904 217 L HN 0.240 nan 8.230 nan 0.000 0.435 218 K N -0.158 120.064 120.400 -0.296 0.000 2.057 218 K HA -0.133 4.187 4.320 -0.001 0.000 0.206 218 K C 2.185 178.701 176.600 -0.139 0.000 1.050 218 K CA 1.319 57.404 56.287 -0.336 0.000 0.935 218 K CB -0.147 32.019 32.500 -0.556 0.000 0.715 218 K HN 0.276 nan 8.250 nan 0.000 0.439 219 A N 1.303 124.125 122.820 0.003 0.000 1.930 219 A HA -0.066 4.254 4.320 -0.001 0.000 0.217 219 A C 2.311 179.907 177.584 0.021 0.000 1.175 219 A CA 1.639 53.733 52.037 0.095 0.000 0.627 219 A CB -0.507 18.545 19.000 0.087 0.000 0.815 219 A HN 0.329 nan 8.150 nan 0.000 0.443 220 A N 0.051 122.859 122.820 -0.021 0.000 1.908 220 A HA 0.121 4.440 4.320 -0.001 0.000 0.218 220 A C 2.477 180.043 177.584 -0.031 0.000 1.181 220 A CA 2.125 54.146 52.037 -0.027 0.000 0.627 220 A CB -0.982 17.995 19.000 -0.039 0.000 0.818 220 A HN 1.062 nan 8.150 nan 0.000 0.445 221 A N -0.868 121.919 122.820 -0.055 0.000 1.969 221 A HA -0.081 4.239 4.320 -0.001 0.000 0.218 221 A C 1.933 179.495 177.584 -0.036 0.000 1.169 221 A CA 1.579 53.582 52.037 -0.056 0.000 0.635 221 A CB -0.292 18.653 19.000 -0.091 0.000 0.810 221 A HN 0.444 nan 8.150 nan 0.000 0.445 222 E N 0.020 120.210 120.200 -0.017 0.000 2.112 222 E HA -0.028 4.321 4.350 -0.001 0.000 0.190 222 E C 2.025 178.635 176.600 0.016 0.000 0.979 222 E CA 0.607 57.016 56.400 0.015 0.000 0.814 222 E CB -0.358 29.390 29.700 0.079 0.000 0.762 222 E HN 0.666 nan 8.360 nan 0.000 0.460 223 L N 0.876 122.107 121.223 0.013 0.000 2.056 223 L HA -0.174 4.165 4.340 -0.001 0.000 0.207 223 L C 2.491 179.361 176.870 0.001 0.000 1.078 223 L CA 1.105 55.950 54.840 0.008 0.000 0.749 223 L CB -0.294 41.768 42.059 0.005 0.000 0.901 223 L HN 0.060 nan 8.230 nan 0.000 0.433 224 E N 0.945 121.142 120.200 -0.006 0.000 2.209 224 E HA -0.221 4.128 4.350 -0.001 0.000 0.196 224 E C 1.901 178.497 176.600 -0.007 0.000 0.993 224 E CA 1.367 57.762 56.400 -0.009 0.000 0.819 224 E CB -0.047 29.644 29.700 -0.015 0.000 0.745 224 E HN 0.284 nan 8.360 nan 0.000 0.477 225 K N -0.131 120.266 120.400 -0.005 0.000 2.439 225 K HA -0.053 4.266 4.320 -0.001 0.000 0.197 225 K C 0.783 177.383 176.600 -0.001 0.000 1.041 225 K CA 1.069 57.354 56.287 -0.004 0.000 0.970 225 K CB 0.100 32.599 32.500 -0.002 0.000 0.773 225 K HN 0.192 nan 8.250 nan 0.000 0.479 226 E N -0.540 119.660 120.200 0.001 0.000 2.569 226 E HA 0.115 4.465 4.350 -0.001 0.000 0.205 226 E C 0.248 176.848 176.600 0.001 0.000 1.006 226 E CA -0.070 56.331 56.400 0.002 0.000 0.985 226 E CB 1.136 30.839 29.700 0.005 0.000 1.060 226 E HN 0.336 nan 8.360 nan 0.000 0.460 227 G N 1.765 110.564 108.800 -0.001 0.000 2.153 227 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.252 227 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.252 227 G C 0.172 175.072 174.900 -0.000 0.000 0.994 227 G CA 0.053 45.152 45.100 -0.001 0.000 0.698 227 G HN 0.326 nan 8.290 nan 0.000 0.521 228 I N 1.613 122.183 120.570 0.000 0.000 2.337 228 I HA 0.331 4.500 4.170 -0.001 0.000 0.285 228 I C 0.661 176.777 176.117 -0.002 0.000 1.041 228 I CA -0.399 60.902 61.300 0.001 0.000 1.199 228 I CB 1.673 39.674 38.000 0.003 0.000 1.370 228 I HN 0.115 nan 8.210 nan 0.000 0.470 229 S N 5.731 121.429 115.700 -0.003 0.000 2.416 229 S HA 0.549 5.018 4.470 -0.001 0.000 0.302 229 S C 0.155 174.752 174.600 -0.006 0.000 1.120 229 S CA -0.572 57.624 58.200 -0.006 0.000 1.067 229 S CB 0.043 63.240 63.200 -0.005 0.000 1.057 229 S HN 0.645 nan 8.310 nan 0.000 0.518 230 A N 4.324 127.139 122.820 -0.008 0.000 2.301 230 A HA 0.541 4.860 4.320 -0.001 0.000 0.312 230 A C -0.074 177.504 177.584 -0.010 0.000 1.182 230 A CA -0.731 51.301 52.037 -0.009 0.000 0.826 230 A CB 0.563 19.557 19.000 -0.009 0.000 1.134 230 A HN 0.844 nan 8.150 nan 0.000 0.501 231 E N 2.340 122.536 120.200 -0.007 0.000 2.109 231 E HA 0.472 4.822 4.350 -0.001 0.000 0.278 231 E C -1.287 175.311 176.600 -0.003 0.000 0.954 231 E CA -0.438 55.959 56.400 -0.005 0.000 0.779 231 E CB 0.928 30.626 29.700 -0.003 0.000 1.093 231 E HN 0.380 nan 8.360 nan 0.000 0.401 232 V N 5.653 125.565 119.914 -0.005 0.000 2.364 232 V HA 0.206 4.326 4.120 -0.001 0.000 0.272 232 V C -0.160 175.941 176.094 0.011 0.000 1.036 232 V CA -0.754 61.546 62.300 -0.000 0.000 0.880 232 V CB 1.173 32.990 31.823 -0.010 0.000 0.991 232 V HN 0.542 nan 8.190 nan 0.000 0.460 233 V N 4.768 124.694 119.914 0.020 0.000 2.370 233 V HA 0.467 4.587 4.120 -0.001 0.000 0.283 233 V C -0.459 175.664 176.094 0.048 0.000 1.023 233 V CA -0.347 61.971 62.300 0.030 0.000 0.857 233 V CB 1.683 33.522 31.823 0.027 0.000 0.985 233 V HN 0.940 nan 8.190 nan 0.000 0.443 234 D N 5.395 125.829 120.400 0.055 0.000 2.347 234 D HA 0.253 4.892 4.640 -0.001 0.000 0.235 234 D C 1.099 177.447 176.300 0.080 0.000 1.149 234 D CA -0.119 53.928 54.000 0.079 0.000 0.850 234 D CB 1.565 42.413 40.800 0.080 0.000 1.061 234 D HN 0.569 nan 8.370 nan 0.000 0.487 235 L N 3.904 125.185 121.223 0.096 0.000 2.079 235 L HA -0.170 4.170 4.340 -0.001 0.000 0.210 235 L C 1.858 178.752 176.870 0.039 0.000 1.081 235 L CA 0.703 55.574 54.840 0.052 0.000 0.752 235 L CB -0.255 41.813 42.059 0.015 0.000 0.896 235 L HN 0.565 nan 8.230 nan 0.000 0.433 236 R N -1.716 118.822 120.500 0.064 0.000 4.022 236 R HA -0.186 4.153 4.340 -0.001 0.000 0.428 236 R C -0.182 176.129 176.300 0.018 0.000 1.051 236 R CA 1.487 57.620 56.100 0.056 0.000 1.502 236 R CB -2.068 28.273 30.300 0.070 0.000 2.112 236 R HN 0.365 nan 8.270 nan 0.000 0.547 237 T N -0.318 114.225 114.554 -0.018 0.000 3.293 237 T HA 0.303 4.652 4.350 -0.001 0.000 0.320 237 T C 0.698 175.335 174.700 -0.105 0.000 0.995 237 T CA -0.021 62.051 62.100 -0.046 0.000 1.041 237 T CB 2.283 71.141 68.868 -0.018 0.000 1.058 237 T HN 0.074 nan 8.240 nan 0.000 0.453 238 V N 0.390 120.198 119.914 -0.176 0.000 3.608 238 V HA 0.423 4.542 4.120 -0.001 0.000 0.269 238 V C 0.324 176.313 176.094 -0.175 0.000 1.245 238 V CA 0.449 62.589 62.300 -0.265 0.000 1.138 238 V CB -0.263 31.274 31.823 -0.478 0.000 0.841 238 V HN 0.693 nan 8.190 nan 0.000 0.451 239 Q N 1.425 121.157 119.800 -0.114 0.000 2.536 239 Q HA 0.405 4.744 4.340 -0.001 0.000 0.231 239 Q C -3.251 172.721 176.000 -0.047 0.000 0.811 239 Q CA -1.133 54.625 55.803 -0.075 0.000 0.966 239 Q CB 2.373 31.067 28.738 -0.073 0.000 1.512 239 Q HN 0.287 nan 8.270 nan 0.000 0.456 240 P HA 0.139 nan 4.420 nan 0.000 0.274 240 P C -0.485 176.792 177.300 -0.038 0.000 1.231 240 P CA -0.245 62.836 63.100 -0.032 0.000 0.790 240 P CB 1.044 32.734 31.700 -0.017 0.000 0.951 241 L N 1.952 123.151 121.223 -0.039 0.000 2.397 241 L HA 0.161 4.501 4.340 -0.001 0.000 0.271 241 L C 1.093 177.951 176.870 -0.020 0.000 1.148 241 L CA -0.136 54.681 54.840 -0.038 0.000 0.825 241 L CB 0.104 42.141 42.059 -0.038 0.000 1.117 241 L HN 0.358 nan 8.230 nan 0.000 0.456 242 D N 2.768 123.160 120.400 -0.013 0.000 2.483 242 D HA 0.117 4.756 4.640 -0.001 0.000 0.220 242 D C 0.901 177.200 176.300 -0.001 0.000 1.173 242 D CA -0.198 53.801 54.000 -0.002 0.000 0.964 242 D CB 0.570 41.375 40.800 0.007 0.000 1.046 242 D HN 0.263 nan 8.370 nan 0.000 0.517 243 I N 2.529 123.097 120.570 -0.003 0.000 2.127 243 I HA -0.256 3.914 4.170 -0.001 0.000 0.241 243 I C 2.178 178.295 176.117 0.001 0.000 1.075 243 I CA 1.339 62.637 61.300 -0.002 0.000 1.334 243 I CB -0.267 37.731 38.000 -0.003 0.000 1.040 243 I HN 0.438 nan 8.210 nan 0.000 0.405 244 E N -0.330 119.871 120.200 0.003 0.000 2.070 244 E HA -0.251 4.098 4.350 -0.001 0.000 0.197 244 E C 2.176 178.779 176.600 0.006 0.000 1.004 244 E CA 2.132 58.534 56.400 0.004 0.000 0.805 244 E CB -0.374 29.329 29.700 0.006 0.000 0.744 244 E HN 0.482 nan 8.360 nan 0.000 0.451 245 T N 1.268 115.827 114.554 0.008 0.000 2.708 245 T HA -0.143 4.207 4.350 -0.001 0.000 0.266 245 T C 1.990 176.696 174.700 0.009 0.000 1.037 245 T CA 1.072 63.178 62.100 0.010 0.000 1.146 245 T CB -0.224 68.653 68.868 0.015 0.000 0.865 245 T HN 0.110 nan 8.240 nan 0.000 0.435 246 I N 0.780 121.354 120.570 0.007 0.000 2.113 246 I HA -0.156 4.013 4.170 -0.001 0.000 0.238 246 I C 2.287 178.406 176.117 0.002 0.000 1.070 246 I CA 1.084 62.387 61.300 0.006 0.000 1.332 246 I CB -0.408 37.594 38.000 0.004 0.000 1.044 246 I HN 0.178 nan 8.210 nan 0.000 0.402 247 I N 1.164 121.735 120.570 0.001 0.000 2.226 247 I HA -0.181 3.988 4.170 -0.001 0.000 0.245 247 I C 2.757 178.873 176.117 -0.000 0.000 1.100 247 I CA 1.736 63.036 61.300 -0.001 0.000 1.374 247 I CB -2.092 35.907 38.000 -0.002 0.000 1.057 247 I HN 0.253 nan 8.210 nan 0.000 0.413 248 G N -0.145 108.656 108.800 0.002 0.000 2.469 248 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.220 248 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.220 248 G C 1.894 176.795 174.900 0.002 0.000 1.136 248 G CA 1.313 46.415 45.100 0.002 0.000 0.759 248 G HN 0.445 nan 8.290 nan 0.000 0.562 249 S N -0.558 115.143 115.700 0.002 0.000 2.371 249 S HA -0.055 4.414 4.470 -0.001 0.000 0.224 249 S C 2.523 177.122 174.600 -0.001 0.000 1.029 249 S CA 1.352 59.553 58.200 0.001 0.000 0.978 249 S CB -0.236 62.966 63.200 0.003 0.000 0.833 249 S HN 0.131 nan 8.310 nan 0.000 0.466 250 V N 2.081 121.993 119.914 -0.003 0.000 2.343 250 V HA -0.130 3.989 4.120 -0.001 0.000 0.247 250 V C 2.422 178.513 176.094 -0.006 0.000 1.051 250 V CA 2.046 64.342 62.300 -0.007 0.000 1.036 250 V CB -0.866 30.952 31.823 -0.009 0.000 0.654 250 V HN 0.534 nan 8.190 nan 0.000 0.451 251 E N 0.047 120.244 120.200 -0.004 0.000 2.160 251 E HA -0.271 4.079 4.350 -0.001 0.000 0.195 251 E C 2.251 178.850 176.600 -0.001 0.000 0.991 251 E CA 1.346 57.744 56.400 -0.002 0.000 0.810 251 E CB -0.117 29.582 29.700 -0.001 0.000 0.742 251 E HN 0.581 nan 8.360 nan 0.000 0.466 252 K N 0.564 120.964 120.400 -0.001 0.000 2.098 252 K HA -0.087 4.233 4.320 -0.001 0.000 0.203 252 K C 2.231 178.831 176.600 -0.001 0.000 1.051 252 K CA 1.648 57.934 56.287 -0.001 0.000 0.957 252 K CB 0.107 32.607 32.500 -0.000 0.000 0.738 252 K HN 0.140 nan 8.250 nan 0.000 0.447 253 T N -3.502 111.051 114.554 -0.002 0.000 3.009 253 T HA 0.171 4.521 4.350 -0.001 0.000 0.258 253 T C 1.617 176.316 174.700 -0.003 0.000 1.063 253 T CA 0.897 62.996 62.100 -0.003 0.000 1.139 253 T CB 0.021 68.886 68.868 -0.005 0.000 0.890 253 T HN 0.414 nan 8.240 nan 0.000 0.471 254 G N 1.872 110.669 108.800 -0.005 0.000 2.253 254 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.251 254 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.251 254 G C 0.221 175.112 174.900 -0.014 0.000 0.998 254 G CA 0.132 45.229 45.100 -0.006 0.000 0.621 254 G HN 0.792 nan 8.290 nan 0.000 0.524 255 R N -0.127 120.363 120.500 -0.017 0.000 2.725 255 R HA 0.815 5.155 4.340 -0.001 0.000 0.277 255 R C -0.433 175.850 176.300 -0.029 0.000 0.987 255 R CA -0.118 55.965 56.100 -0.029 0.000 0.901 255 R CB 2.229 32.517 30.300 -0.021 0.000 1.207 255 R HN 1.035 nan 8.270 nan 0.000 0.463 256 A N 2.139 124.935 122.820 -0.041 0.000 2.612 256 A HA 0.769 5.088 4.320 -0.001 0.000 0.293 256 A C -1.376 176.184 177.584 -0.040 0.000 1.075 256 A CA -0.851 51.167 52.037 -0.032 0.000 0.680 256 A CB 1.542 20.527 19.000 -0.025 0.000 1.279 256 A HN 0.787 nan 8.150 nan 0.000 0.411 257 I N -1.442 119.111 120.570 -0.027 0.000 2.692 257 I HA 0.777 4.946 4.170 -0.001 0.000 0.293 257 I C -1.463 174.648 176.117 -0.011 0.000 1.200 257 I CA -1.085 60.199 61.300 -0.028 0.000 1.036 257 I CB 2.043 40.024 38.000 -0.031 0.000 1.258 257 I HN 0.307 nan 8.210 nan 0.000 0.421 258 V N 5.846 125.758 119.914 -0.004 0.000 2.427 258 V HA 0.523 4.643 4.120 -0.001 0.000 0.286 258 V C 0.053 176.156 176.094 0.014 0.000 1.034 258 V CA -0.579 61.734 62.300 0.022 0.000 0.893 258 V CB 1.685 33.531 31.823 0.037 0.000 0.982 258 V HN 0.573 nan 8.190 nan 0.000 0.452 259 V N 5.811 125.736 119.914 0.017 0.000 2.495 259 V HA 0.633 4.753 4.120 -0.001 0.000 0.298 259 V C -0.299 175.751 176.094 -0.074 0.000 1.031 259 V CA -0.501 61.783 62.300 -0.027 0.000 0.871 259 V CB 1.567 33.365 31.823 -0.042 0.000 0.988 259 V HN 1.056 nan 8.190 nan 0.000 0.432 260 Q N 1.964 121.704 119.800 -0.099 0.000 2.418 260 Q HA 0.533 4.872 4.340 -0.001 0.000 0.282 260 Q C 0.197 176.123 176.000 -0.125 0.000 1.044 260 Q CA -0.758 54.928 55.803 -0.196 0.000 0.813 260 Q CB 2.514 31.233 28.738 -0.033 0.000 1.428 260 Q HN 0.586 nan 8.270 nan 0.000 0.402 261 E N 1.187 121.323 120.200 -0.107 0.000 2.158 261 E HA 0.076 4.425 4.350 -0.001 0.000 0.191 261 E C 0.336 176.998 176.600 0.104 0.000 0.982 261 E CA 0.778 57.199 56.400 0.036 0.000 0.823 261 E CB 0.133 29.927 29.700 0.156 0.000 0.766 261 E HN 0.674 nan 8.360 nan 0.000 0.468 262 A N 0.934 123.834 122.820 0.133 0.000 2.455 262 A HA 0.035 4.354 4.320 -0.001 0.000 0.244 262 A C -0.071 177.564 177.584 0.085 0.000 1.099 262 A CA -0.169 51.981 52.037 0.187 0.000 0.786 262 A CB 0.196 19.315 19.000 0.197 0.000 1.051 262 A HN 0.237 nan 8.150 nan 0.000 0.508 263 Q N -0.641 119.236 119.800 0.129 0.000 2.394 263 Q HA 0.278 4.618 4.340 -0.001 0.000 0.248 263 Q C 1.403 177.415 176.000 0.020 0.000 0.992 263 Q CA 0.247 56.075 55.803 0.040 0.000 0.888 263 Q CB 0.432 29.258 28.738 0.147 0.000 1.257 263 Q HN 0.727 nan 8.270 nan 0.000 0.462 264 R N 1.297 121.781 120.500 -0.027 0.000 2.139 264 R HA -0.263 4.077 4.340 -0.001 0.000 0.243 264 R C 1.452 177.763 176.300 0.019 0.000 1.145 264 R CA 2.167 58.259 56.100 -0.013 0.000 0.976 264 R CB 0.090 30.369 30.300 -0.033 0.000 0.866 264 R HN 0.807 nan 8.270 nan 0.000 0.449 265 Q N -1.168 118.653 119.800 0.035 0.000 2.403 265 Q HA 0.224 4.564 4.340 -0.001 0.000 0.203 265 Q C 0.240 176.275 176.000 0.058 0.000 0.932 265 Q CA 0.308 56.137 55.803 0.043 0.000 0.945 265 Q CB 0.631 29.397 28.738 0.046 0.000 1.045 265 Q HN 0.297 nan 8.270 nan 0.000 0.511 266 A N 0.409 123.273 122.820 0.073 0.000 3.509 266 A HA 0.814 5.134 4.320 -0.001 0.000 0.188 266 A C 0.611 178.253 177.584 0.098 0.000 1.116 266 A CA -0.072 52.019 52.037 0.090 0.000 0.859 266 A CB -0.066 19.007 19.000 0.122 0.000 1.471 266 A HN 0.509 nan 8.150 nan 0.000 0.606 267 G N -1.361 107.514 108.800 0.125 0.000 2.633 267 G HA2 0.020 3.979 3.960 -0.001 0.000 0.263 267 G HA3 0.020 3.979 3.960 -0.001 0.000 0.263 267 G C 0.184 175.145 174.900 0.101 0.000 1.310 267 G CA 1.115 46.316 45.100 0.168 0.000 0.914 267 G HN 2.116 nan 8.290 nan 0.000 0.569 268 I N -3.105 117.525 120.570 0.100 0.000 4.050 268 I HA 0.713 4.882 4.170 -0.001 0.000 0.327 268 I C 2.171 178.308 176.117 0.034 0.000 1.473 268 I CA 0.988 62.291 61.300 0.004 0.000 1.124 268 I CB -0.087 37.834 38.000 -0.131 0.000 1.129 268 I HN 1.068 nan 8.210 nan 0.000 0.428 269 A N 1.854 124.733 122.820 0.100 0.000 1.892 269 A HA -0.083 4.236 4.320 -0.001 0.000 0.218 269 A C 2.565 180.171 177.584 0.036 0.000 1.188 269 A CA 2.434 54.520 52.037 0.083 0.000 0.631 269 A CB -1.119 17.930 19.000 0.082 0.000 0.822 269 A HN 0.609 nan 8.150 nan 0.000 0.447 270 A N -0.011 122.825 122.820 0.027 0.000 1.940 270 A HA -0.239 4.081 4.320 -0.001 0.000 0.219 270 A C 1.954 179.540 177.584 0.004 0.000 1.176 270 A CA 1.872 53.916 52.037 0.012 0.000 0.631 270 A CB -0.669 18.338 19.000 0.012 0.000 0.814 270 A HN 0.609 nan 8.150 nan 0.000 0.446 271 N N 0.158 118.859 118.700 0.000 0.000 2.106 271 N HA -0.119 4.620 4.740 -0.001 0.000 0.188 271 N C 1.805 177.309 175.510 -0.010 0.000 1.029 271 N CA 1.674 54.718 53.050 -0.010 0.000 0.848 271 N CB -0.611 37.863 38.487 -0.021 0.000 1.007 271 N HN 0.280 nan 8.380 nan 0.000 0.423 272 V N 1.343 121.252 119.914 -0.007 0.000 2.282 272 V HA -0.202 3.918 4.120 -0.001 0.000 0.249 272 V C 2.546 178.637 176.094 -0.005 0.000 1.057 272 V CA 1.317 63.615 62.300 -0.004 0.000 1.032 272 V CB -0.669 31.160 31.823 0.010 0.000 0.645 272 V HN 0.048 nan 8.190 nan 0.000 0.447 273 V N 0.307 120.218 119.914 -0.004 0.000 2.233 273 V HA -0.287 3.832 4.120 -0.001 0.000 0.247 273 V C 2.760 178.846 176.094 -0.013 0.000 1.050 273 V CA 2.211 64.504 62.300 -0.011 0.000 1.010 273 V CB -1.268 30.547 31.823 -0.013 0.000 0.637 273 V HN 0.569 nan 8.190 nan 0.000 0.444 274 A N -0.653 122.161 122.820 -0.010 0.000 1.948 274 A HA -0.242 4.077 4.320 -0.001 0.000 0.220 274 A C 2.191 179.769 177.584 -0.010 0.000 1.177 274 A CA 1.867 53.898 52.037 -0.010 0.000 0.636 274 A CB -0.430 18.566 19.000 -0.007 0.000 0.815 274 A HN 0.592 nan 8.150 nan 0.000 0.449 275 E N -0.299 119.895 120.200 -0.010 0.000 2.107 275 E HA -0.103 4.247 4.350 -0.001 0.000 0.191 275 E C 2.016 178.611 176.600 -0.009 0.000 0.982 275 E CA 0.981 57.376 56.400 -0.009 0.000 0.809 275 E CB -0.286 29.408 29.700 -0.010 0.000 0.756 275 E HN 0.750 nan 8.360 nan 0.000 0.459 276 I N 1.577 122.141 120.570 -0.011 0.000 2.202 276 I HA -0.275 3.894 4.170 -0.001 0.000 0.242 276 I C 2.417 178.526 176.117 -0.014 0.000 1.091 276 I CA 1.263 62.556 61.300 -0.013 0.000 1.368 276 I CB -0.377 37.613 38.000 -0.016 0.000 1.058 276 I HN 0.081 nan 8.210 nan 0.000 0.410 277 N N 1.031 119.721 118.700 -0.017 0.000 2.205 277 N HA -0.286 4.453 4.740 -0.001 0.000 0.186 277 N C 1.792 177.296 175.510 -0.011 0.000 1.015 277 N CA 1.664 54.704 53.050 -0.017 0.000 0.862 277 N CB -0.073 38.403 38.487 -0.017 0.000 0.986 277 N HN 0.349 nan 8.380 nan 0.000 0.429 278 E N -0.664 119.530 120.200 -0.009 0.000 2.112 278 E HA -0.011 4.338 4.350 -0.001 0.000 0.190 278 E C 1.475 178.072 176.600 -0.005 0.000 0.979 278 E CA 0.598 56.994 56.400 -0.006 0.000 0.814 278 E CB 0.159 29.856 29.700 -0.006 0.000 0.762 278 E HN 0.420 nan 8.360 nan 0.000 0.460 279 R N -1.154 119.342 120.500 -0.006 0.000 2.335 279 R HA 0.286 4.625 4.340 -0.001 0.000 0.210 279 R C 0.546 176.843 176.300 -0.005 0.000 0.892 279 R CA 0.582 56.680 56.100 -0.004 0.000 1.048 279 R CB 1.192 31.490 30.300 -0.004 0.000 1.067 279 R HN -0.036 nan 8.270 nan 0.000 0.524 280 A N 0.296 123.112 122.820 -0.007 0.000 2.579 280 A HA 0.204 4.524 4.320 -0.001 0.000 0.254 280 A C 0.829 178.407 177.584 -0.009 0.000 0.873 280 A CA -0.453 51.580 52.037 -0.007 0.000 1.106 280 A CB -0.179 18.816 19.000 -0.007 0.000 1.222 280 A HN 0.235 nan 8.150 nan 0.000 0.470 281 I N -0.399 120.166 120.570 -0.009 0.000 2.423 281 I HA -0.186 3.983 4.170 -0.001 0.000 0.254 281 I C 1.467 177.580 176.117 -0.007 0.000 1.151 281 I CA 1.383 62.677 61.300 -0.011 0.000 1.421 281 I CB 0.149 38.144 38.000 -0.009 0.000 1.079 281 I HN 0.473 nan 8.210 nan 0.000 0.431 282 L N -0.169 121.052 121.223 -0.003 0.000 2.622 282 L HA -0.040 4.299 4.340 -0.001 0.000 0.233 282 L C 1.649 178.519 176.870 0.001 0.000 1.156 282 L CA 0.356 55.197 54.840 0.000 0.000 0.866 282 L CB -0.253 41.807 42.059 0.002 0.000 0.980 282 L HN 0.164 nan 8.230 nan 0.000 0.448 283 S N -0.806 114.893 115.700 -0.003 0.000 2.559 283 S HA 0.275 4.745 4.470 -0.001 0.000 0.226 283 S C 0.624 175.220 174.600 -0.005 0.000 1.000 283 S CA -0.343 57.855 58.200 -0.003 0.000 0.948 283 S CB 0.391 63.589 63.200 -0.004 0.000 0.870 283 S HN 0.149 nan 8.310 nan 0.000 0.497 284 L N 2.037 123.254 121.223 -0.010 0.000 2.331 284 L HA 0.320 4.660 4.340 -0.001 0.000 0.278 284 L C 0.970 177.836 176.870 -0.007 0.000 1.106 284 L CA -0.057 54.770 54.840 -0.021 0.000 0.824 284 L CB 0.876 42.911 42.059 -0.041 0.000 1.142 284 L HN 0.058 nan 8.230 nan 0.000 0.443 285 E N 1.797 121.994 120.200 -0.004 0.000 2.481 285 E HA 0.350 4.699 4.350 -0.001 0.000 0.198 285 E C -0.350 176.280 176.600 0.050 0.000 1.027 285 E CA -0.037 56.385 56.400 0.035 0.000 0.900 285 E CB 0.943 30.667 29.700 0.041 0.000 0.993 285 E HN 0.669 nan 8.360 nan 0.000 0.482 286 A N 0.672 123.447 122.820 -0.076 0.000 2.605 286 A HA 0.520 4.840 4.320 -0.001 0.000 0.294 286 A C -2.764 174.575 177.584 -0.409 0.000 1.062 286 A CA -1.399 50.437 52.037 -0.334 0.000 0.682 286 A CB 0.783 19.627 19.000 -0.260 0.000 1.278 286 A HN -0.096 nan 8.150 nan 0.000 0.410 287 P HA 0.244 nan 4.420 nan 0.000 0.268 287 P C -0.298 176.848 177.300 -0.256 0.000 1.208 287 P CA 0.081 62.950 63.100 -0.384 0.000 0.777 287 P CB 0.518 31.964 31.700 -0.422 0.000 0.875 288 V N 3.707 123.529 119.914 -0.154 0.000 2.387 288 V HA 0.108 4.227 4.120 -0.001 0.000 0.260 288 V C 0.873 176.910 176.094 -0.094 0.000 1.054 288 V CA -0.042 62.196 62.300 -0.104 0.000 0.967 288 V CB -0.271 31.512 31.823 -0.066 0.000 1.036 288 V HN 0.360 nan 8.190 nan 0.000 0.481 289 L N 5.707 126.874 121.223 -0.093 0.000 2.399 289 L HA 0.629 4.968 4.340 -0.001 0.000 0.265 289 L C 0.373 177.214 176.870 -0.048 0.000 1.089 289 L CA -0.679 54.118 54.840 -0.072 0.000 0.802 289 L CB 1.354 43.369 42.059 -0.074 0.000 1.180 289 L HN 0.525 nan 8.230 nan 0.000 0.454 290 R N 0.524 120.999 120.500 -0.041 0.000 2.637 290 R HA 0.586 4.926 4.340 -0.001 0.000 0.291 290 R C -1.382 174.891 176.300 -0.045 0.000 0.963 290 R CA -0.727 55.353 56.100 -0.033 0.000 0.901 290 R CB 2.399 32.685 30.300 -0.023 0.000 1.160 290 R HN 0.263 nan 8.270 nan 0.000 0.457 291 V N 2.633 122.518 119.914 -0.047 0.000 2.334 291 V HA 0.698 4.818 4.120 -0.001 0.000 0.281 291 V C -0.373 175.672 176.094 -0.082 0.000 1.016 291 V CA -0.335 61.923 62.300 -0.069 0.000 0.832 291 V CB 1.093 32.876 31.823 -0.067 0.000 0.999 291 V HN 0.955 nan 8.190 nan 0.000 0.439 292 A N 4.130 126.883 122.820 -0.112 0.000 2.593 292 A HA 0.979 5.299 4.320 -0.001 0.000 0.290 292 A C -0.213 177.219 177.584 -0.253 0.000 1.126 292 A CA -0.265 51.688 52.037 -0.140 0.000 0.695 292 A CB 1.496 20.444 19.000 -0.087 0.000 1.290 292 A HN 1.199 nan 8.150 nan 0.000 0.414 293 A N 0.818 123.416 122.820 -0.369 0.000 2.386 293 A HA 0.657 4.977 4.320 -0.001 0.000 0.248 293 A C -2.447 174.774 177.584 -0.606 0.000 1.082 293 A CA -1.157 50.417 52.037 -0.770 0.000 0.789 293 A CB -0.727 17.484 19.000 -1.315 0.000 1.025 293 A HN 0.509 nan 8.150 nan 0.000 0.490 294 P HA 0.003 nan 4.420 nan 0.000 0.267 294 P C -0.516 176.740 177.300 -0.074 0.000 1.201 294 P CA 0.120 63.039 63.100 -0.302 0.000 0.775 294 P CB 0.356 31.915 31.700 -0.235 0.000 0.854 295 D N 0.889 121.299 120.400 0.016 0.000 2.982 295 D HA 0.035 4.674 4.640 -0.001 0.000 0.238 295 D C 0.620 177.013 176.300 0.155 0.000 1.168 295 D CA 0.584 54.635 54.000 0.085 0.000 0.947 295 D CB -0.520 40.311 40.800 0.051 0.000 1.147 295 D HN 0.378 nan 8.370 nan 0.000 0.450 296 T N -4.050 110.669 114.554 0.276 0.000 2.910 296 T HA 0.455 4.805 4.350 -0.001 0.000 0.287 296 T C 0.417 175.275 174.700 0.263 0.000 1.050 296 T CA -0.812 61.443 62.100 0.259 0.000 1.011 296 T CB 1.590 70.632 68.868 0.288 0.000 1.195 296 T HN -0.195 nan 8.240 nan 0.000 0.540 297 V N 1.698 121.692 119.914 0.134 0.000 2.999 297 V HA 0.083 4.202 4.120 -0.001 0.000 0.307 297 V C 0.335 176.385 176.094 -0.073 0.000 1.084 297 V CA -0.390 61.950 62.300 0.067 0.000 1.155 297 V CB -0.431 31.398 31.823 0.010 0.000 0.975 297 V HN 0.839 nan 8.190 nan 0.000 0.490 298 Y N 7.170 127.343 120.300 -0.211 0.000 2.895 298 Y HA 0.044 4.594 4.550 -0.001 0.000 0.334 298 Y C -1.432 174.035 175.900 -0.721 0.000 1.261 298 Y CA -1.466 56.305 58.100 -0.549 0.000 1.560 298 Y CB 0.140 38.416 38.460 -0.307 0.000 1.253 298 Y HN 0.495 nan 8.280 nan 0.000 0.582 299 P HA -0.061 nan 4.420 nan 0.000 0.267 299 P C -0.772 176.299 177.300 -0.382 0.000 1.200 299 P CA 0.302 62.842 63.100 -0.932 0.000 0.772 299 P CB 0.372 31.328 31.700 -1.240 0.000 0.855 300 F N 1.068 120.859 119.950 -0.266 0.000 2.563 300 F HA 0.096 4.622 4.527 -0.001 0.000 0.363 300 F C 2.157 177.837 175.800 -0.200 0.000 1.123 300 F CA 0.294 58.197 58.000 -0.160 0.000 1.307 300 F CB 0.064 38.987 39.000 -0.129 0.000 1.115 300 F HN 0.438 nan 8.300 nan 0.000 0.592 301 A N 2.537 125.329 122.820 -0.048 0.000 1.909 301 A HA -0.329 3.990 4.320 -0.001 0.000 0.221 301 A C 2.005 179.298 177.584 -0.484 0.000 1.223 301 A CA 2.239 54.102 52.037 -0.289 0.000 0.658 301 A CB -0.891 17.920 19.000 -0.315 0.000 0.831 301 A HN 0.887 nan 8.150 nan 0.000 0.462 302 Q N -1.433 118.210 119.800 -0.261 0.000 2.364 302 Q HA -0.007 4.333 4.340 -0.001 0.000 0.209 302 Q C 2.011 177.981 176.000 -0.050 0.000 0.977 302 Q CA 0.922 56.643 55.803 -0.137 0.000 0.885 302 Q CB -0.269 28.452 28.738 -0.028 0.000 0.941 302 Q HN 0.741 nan 8.270 nan 0.000 0.464 303 A N 0.240 123.027 122.820 -0.055 0.000 2.275 303 A HA -0.030 4.290 4.320 -0.001 0.000 0.212 303 A C 1.486 179.073 177.584 0.006 0.000 1.201 303 A CA 0.007 52.037 52.037 -0.012 0.000 0.843 303 A CB 0.073 19.062 19.000 -0.019 0.000 0.873 303 A HN 0.255 nan 8.150 nan 0.000 0.492 304 E N 0.734 120.913 120.200 -0.035 0.000 2.065 304 E HA -0.230 4.119 4.350 -0.001 0.000 0.201 304 E C 2.208 178.897 176.600 0.149 0.000 1.016 304 E CA 1.922 58.344 56.400 0.037 0.000 0.818 304 E CB -0.216 29.533 29.700 0.081 0.000 0.749 304 E HN 0.776 nan 8.360 nan 0.000 0.453 305 S N 0.368 116.157 115.700 0.148 0.000 2.469 305 S HA -0.100 4.369 4.470 -0.001 0.000 0.238 305 S C 1.977 176.641 174.600 0.107 0.000 0.998 305 S CA 1.152 59.432 58.200 0.135 0.000 0.957 305 S CB -0.213 63.064 63.200 0.129 0.000 0.764 305 S HN 0.236 nan 8.310 nan 0.000 0.514 306 V N -4.679 115.307 119.914 0.120 0.000 3.643 306 V HA 0.453 4.573 4.120 -0.001 0.000 0.280 306 V C 1.463 177.641 176.094 0.140 0.000 1.351 306 V CA -0.272 62.086 62.300 0.097 0.000 1.073 306 V CB -0.858 31.013 31.823 0.080 0.000 0.863 306 V HN 0.585 nan 8.190 nan 0.000 0.436 307 W N 0.890 122.159 121.300 -0.050 0.000 2.850 307 W HA 0.488 5.148 4.660 -0.000 0.000 0.260 307 W C 0.612 177.084 176.519 -0.079 0.000 1.129 307 W CA -0.129 57.170 57.345 -0.077 0.000 1.587 307 W CB 0.427 29.812 29.460 -0.125 0.000 1.041 307 W HN 0.062 nan 8.180 nan 0.000 0.614 308 L N 3.475 124.874 121.223 0.292 0.000 2.455 308 L HA 0.163 4.503 4.340 -0.001 0.000 0.272 308 L C -1.873 174.989 176.870 -0.014 0.000 1.174 308 L CA -1.664 53.266 54.840 0.150 0.000 0.869 308 L CB -0.027 42.175 42.059 0.239 0.000 1.130 308 L HN -0.246 nan 8.230 nan 0.000 0.474 309 P HA 0.068 nan 4.420 nan 0.000 0.268 309 P C -1.270 176.009 177.300 -0.036 0.000 1.205 309 P CA -0.123 62.917 63.100 -0.099 0.000 0.771 309 P CB 0.622 32.249 31.700 -0.122 0.000 0.858 310 N N 0.908 119.577 118.700 -0.053 0.000 3.229 310 N HA 0.307 5.046 4.740 -0.001 0.000 0.315 310 N C 0.507 176.001 175.510 -0.028 0.000 1.520 310 N CA -0.880 52.172 53.050 0.003 0.000 0.769 310 N CB -0.109 38.380 38.487 0.004 0.000 1.766 310 N HN 0.237 nan 8.380 nan 0.000 0.618 311 F N -0.564 119.351 119.950 -0.058 0.000 2.171 311 F HA 0.211 4.737 4.527 -0.001 0.000 0.300 311 F C 1.456 177.222 175.800 -0.057 0.000 1.090 311 F CA 0.944 58.900 58.000 -0.073 0.000 1.293 311 F CB -0.527 38.415 39.000 -0.097 0.000 1.013 311 F HN 0.339 nan 8.300 nan 0.000 0.486 312 K N 0.530 120.261 120.400 -1.115 0.000 2.097 312 K HA -0.154 4.165 4.320 -0.001 0.000 0.206 312 K C 1.696 178.096 176.600 -0.333 0.000 1.049 312 K CA 1.626 57.458 56.287 -0.757 0.000 0.933 312 K CB -0.408 31.652 32.500 -0.733 0.000 0.717 312 K HN 0.372 nan 8.250 nan 0.000 0.442 313 D N 0.374 120.619 120.400 -0.257 0.000 2.149 313 D HA -0.104 4.535 4.640 -0.001 0.000 0.201 313 D C 1.997 178.231 176.300 -0.111 0.000 0.972 313 D CA 0.964 54.870 54.000 -0.157 0.000 0.835 313 D CB 0.018 40.736 40.800 -0.138 0.000 0.966 313 D HN -0.037 nan 8.370 nan 0.000 0.476 314 V N 1.713 121.571 119.914 -0.093 0.000 2.307 314 V HA -0.211 3.908 4.120 -0.001 0.000 0.245 314 V C 2.596 178.667 176.094 -0.039 0.000 1.045 314 V CA 1.046 63.316 62.300 -0.050 0.000 1.024 314 V CB -0.376 31.436 31.823 -0.018 0.000 0.651 314 V HN 0.152 nan 8.190 nan 0.000 0.449 315 I N 0.220 120.766 120.570 -0.039 0.000 2.118 315 I HA -0.329 3.840 4.170 -0.001 0.000 0.241 315 I C 2.648 178.745 176.117 -0.033 0.000 1.070 315 I CA 2.330 63.617 61.300 -0.022 0.000 1.327 315 I CB -0.466 37.525 38.000 -0.016 0.000 1.034 315 I HN 0.438 nan 8.210 nan 0.000 0.405 316 E N 0.664 120.830 120.200 -0.057 0.000 2.085 316 E HA -0.237 4.113 4.350 -0.001 0.000 0.194 316 E C 2.022 178.602 176.600 -0.033 0.000 0.994 316 E CA 2.125 58.496 56.400 -0.048 0.000 0.801 316 E CB 0.021 29.680 29.700 -0.068 0.000 0.743 316 E HN 0.424 nan 8.360 nan 0.000 0.453 317 T N 0.297 114.827 114.554 -0.040 0.000 2.904 317 T HA -0.013 4.337 4.350 -0.001 0.000 0.267 317 T C 1.779 176.466 174.700 -0.022 0.000 1.059 317 T CA 0.948 63.028 62.100 -0.032 0.000 1.137 317 T CB -0.154 68.688 68.868 -0.043 0.000 0.879 317 T HN 0.343 nan 8.240 nan 0.000 0.467 318 A N 1.941 124.749 122.820 -0.020 0.000 1.898 318 A HA -0.066 4.253 4.320 -0.001 0.000 0.216 318 A C 2.275 179.859 177.584 -0.001 0.000 1.181 318 A CA 1.282 53.312 52.037 -0.012 0.000 0.620 318 A CB -0.366 18.629 19.000 -0.009 0.000 0.819 318 A HN 0.386 nan 8.150 nan 0.000 0.442 319 K N -0.040 120.361 120.400 0.000 0.000 2.057 319 K HA -0.148 4.171 4.320 -0.001 0.000 0.207 319 K C 2.042 178.657 176.600 0.026 0.000 1.049 319 K CA 1.600 57.893 56.287 0.010 0.000 0.931 319 K CB -0.193 32.308 32.500 0.002 0.000 0.714 319 K HN 0.428 nan 8.250 nan 0.000 0.440 320 K N 0.532 120.947 120.400 0.024 0.000 2.074 320 K HA -0.146 4.173 4.320 -0.001 0.000 0.209 320 K C 2.067 178.723 176.600 0.094 0.000 1.048 320 K CA 1.415 57.736 56.287 0.055 0.000 0.926 320 K CB -0.163 32.361 32.500 0.041 0.000 0.713 320 K HN -0.038 nan 8.250 nan 0.000 0.444 321 V N 1.296 121.237 119.914 0.045 0.000 2.358 321 V HA -0.239 3.881 4.120 -0.001 0.000 0.246 321 V C 2.303 178.441 176.094 0.072 0.000 1.047 321 V CA 1.384 63.700 62.300 0.027 0.000 1.035 321 V CB -0.332 31.473 31.823 -0.030 0.000 0.658 321 V HN 0.319 nan 8.190 nan 0.000 0.452 322 M N 0.418 120.050 119.600 0.053 0.000 2.086 322 M HA -0.099 4.380 4.480 -0.001 0.000 0.261 322 M C 1.770 178.118 176.300 0.079 0.000 1.067 322 M CA 1.537 56.869 55.300 0.053 0.000 1.116 322 M CB -1.491 31.127 32.600 0.030 0.000 1.348 322 M HN 0.381 nan 8.290 nan 0.000 0.407 323 N N -0.230 118.517 118.700 0.079 0.000 2.521 323 N HA -0.002 4.738 4.740 -0.001 0.000 0.188 323 N C 0.488 176.056 175.510 0.096 0.000 1.146 323 N CA -0.019 53.071 53.050 0.067 0.000 0.893 323 N CB -0.242 38.269 38.487 0.039 0.000 0.975 323 N HN 0.172 nan 8.380 nan 0.000 0.451 324 F N 0.000 119.945 119.950 -0.009 0.000 2.286 324 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 324 F CA 0.000 57.995 58.000 -0.008 0.000 1.383 324 F CB 0.000 38.995 39.000 -0.008 0.000 1.145 324 F HN 0.000 nan 8.300 nan 0.000 0.574