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 3duf_1_F 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 0.000 177.612 177.584 0.046 0.000 1.274 1 A CA 0.000 52.063 52.037 0.043 0.000 0.836 1 A CB 0.000 19.021 19.000 0.035 0.000 0.831 2 Q N 1.012 120.833 119.800 0.034 0.000 2.441 2 Q HA 0.508 4.849 4.340 0.002 0.000 0.234 2 Q C -0.301 175.709 176.000 0.017 0.000 1.078 2 Q CA 0.100 55.921 55.803 0.030 0.000 0.907 2 Q CB 0.417 29.171 28.738 0.027 0.000 1.269 2 Q HN 0.694 nan 8.270 nan 0.000 0.502 3 M N -0.773 118.836 119.600 0.014 0.000 2.724 3 M HA 0.612 5.093 4.480 0.002 0.000 0.310 3 M C 0.136 176.408 176.300 -0.047 0.000 1.217 3 M CA -1.011 54.285 55.300 -0.005 0.000 0.894 3 M CB 1.458 34.063 32.600 0.009 0.000 1.719 3 M HN 0.248 nan 8.290 nan 0.000 0.479 4 T N -1.820 112.695 114.554 -0.065 0.000 2.788 4 T HA 0.279 4.631 4.350 0.002 0.000 0.280 4 T C 0.884 175.523 174.700 -0.102 0.000 0.984 4 T CA -0.742 61.281 62.100 -0.129 0.000 0.972 4 T CB 1.076 69.892 68.868 -0.088 0.000 1.039 4 T HN 0.886 nan 8.240 nan 0.000 0.530 5 M N 0.218 119.738 119.600 -0.133 0.000 2.213 5 M HA -0.071 4.410 4.480 0.002 0.000 0.263 5 M C 2.122 178.466 176.300 0.072 0.000 1.062 5 M CA 1.356 56.643 55.300 -0.022 0.000 1.105 5 M CB -0.387 32.209 32.600 -0.006 0.000 1.385 5 M HN 0.631 nan 8.290 nan 0.000 0.417 6 V N 0.413 120.364 119.914 0.062 0.000 2.358 6 V HA -0.296 3.826 4.120 0.002 0.000 0.246 6 V C 1.884 177.955 176.094 -0.037 0.000 1.047 6 V CA 2.030 64.313 62.300 -0.027 0.000 1.035 6 V CB -0.373 31.335 31.823 -0.192 0.000 0.658 6 V HN 0.613 nan 8.190 nan 0.000 0.452 7 Q N 0.093 119.876 119.800 -0.029 0.000 2.084 7 Q HA -0.128 4.213 4.340 0.002 0.000 0.202 7 Q C 2.378 178.370 176.000 -0.013 0.000 0.978 7 Q CA 1.779 57.569 55.803 -0.022 0.000 0.844 7 Q CB -0.492 28.238 28.738 -0.014 0.000 0.898 7 Q HN 0.731 nan 8.270 nan 0.000 0.426 8 A N 1.177 123.996 122.820 -0.002 0.000 1.940 8 A HA -0.189 4.133 4.320 0.002 0.000 0.219 8 A C 2.033 179.606 177.584 -0.019 0.000 1.176 8 A CA 1.160 53.199 52.037 0.003 0.000 0.631 8 A CB -0.519 18.497 19.000 0.027 0.000 0.814 8 A HN 0.253 nan 8.150 nan 0.000 0.446 9 I N -0.034 120.536 120.570 -0.001 0.000 2.142 9 I HA -0.190 3.982 4.170 0.002 0.000 0.240 9 I C 2.540 178.614 176.117 -0.072 0.000 1.078 9 I CA 2.122 63.406 61.300 -0.027 0.000 1.343 9 I CB -1.980 36.035 38.000 0.026 0.000 1.046 9 I HN 0.253 nan 8.210 nan 0.000 0.405 10 T N 0.414 114.937 114.554 -0.052 0.000 2.720 10 T HA -0.208 4.144 4.350 0.002 0.000 0.268 10 T C 1.723 176.400 174.700 -0.038 0.000 1.037 10 T CA 1.629 63.702 62.100 -0.045 0.000 1.144 10 T CB -0.291 68.560 68.868 -0.029 0.000 0.864 10 T HN 0.325 nan 8.240 nan 0.000 0.444 11 D N 1.141 121.519 120.400 -0.035 0.000 2.097 11 D HA -0.081 4.560 4.640 0.002 0.000 0.195 11 D C 2.383 178.641 176.300 -0.069 0.000 0.989 11 D CA 1.367 55.348 54.000 -0.031 0.000 0.827 11 D CB -0.236 40.550 40.800 -0.022 0.000 0.966 11 D HN 0.361 nan 8.370 nan 0.000 0.456 12 A N 0.741 123.491 122.820 -0.116 0.000 1.940 12 A HA -0.147 4.174 4.320 0.002 0.000 0.219 12 A C 2.602 180.090 177.584 -0.161 0.000 1.176 12 A CA 1.095 53.028 52.037 -0.172 0.000 0.631 12 A CB -0.726 18.139 19.000 -0.225 0.000 0.814 12 A HN 0.361 nan 8.150 nan 0.000 0.446 13 L N -1.540 119.597 121.223 -0.143 0.000 2.109 13 L HA -0.102 4.239 4.340 0.002 0.000 0.207 13 L C 2.772 179.561 176.870 -0.135 0.000 1.086 13 L CA 1.472 56.221 54.840 -0.152 0.000 0.760 13 L CB -0.493 41.485 42.059 -0.134 0.000 0.910 13 L HN 0.443 nan 8.230 nan 0.000 0.437 14 R N 0.606 121.079 120.500 -0.044 0.000 2.075 14 R HA -0.158 4.184 4.340 0.002 0.000 0.232 14 R C 2.324 178.641 176.300 0.028 0.000 1.126 14 R CA 1.285 57.425 56.100 0.068 0.000 0.963 14 R CB 0.006 30.388 30.300 0.137 0.000 0.858 14 R HN 0.190 nan 8.270 nan 0.000 0.435 15 I N 1.537 122.095 120.570 -0.021 0.000 2.127 15 I HA -0.255 3.916 4.170 0.002 0.000 0.241 15 I C 2.222 178.301 176.117 -0.064 0.000 1.075 15 I CA 1.489 62.771 61.300 -0.029 0.000 1.334 15 I CB -1.253 36.707 38.000 -0.067 0.000 1.040 15 I HN 0.240 nan 8.210 nan 0.000 0.405 16 E N 0.808 120.938 120.200 -0.116 0.000 2.077 16 E HA -0.150 4.202 4.350 0.002 0.000 0.193 16 E C 2.453 178.951 176.600 -0.169 0.000 0.989 16 E CA 0.849 57.171 56.400 -0.129 0.000 0.800 16 E CB -0.403 29.209 29.700 -0.146 0.000 0.746 16 E HN 0.477 nan 8.360 nan 0.000 0.452 17 L N 0.703 121.743 121.223 -0.306 0.000 2.079 17 L HA -0.204 4.138 4.340 0.002 0.000 0.210 17 L C 2.654 179.323 176.870 -0.335 0.000 1.081 17 L CA 1.410 55.925 54.840 -0.540 0.000 0.752 17 L CB -0.310 40.941 42.059 -1.346 0.000 0.896 17 L HN 0.082 nan 8.230 nan 0.000 0.433 18 K N -0.281 120.053 120.400 -0.110 0.000 2.167 18 K HA -0.097 4.225 4.320 0.002 0.000 0.203 18 K C 1.729 178.358 176.600 0.049 0.000 1.052 18 K CA 1.016 57.374 56.287 0.118 0.000 0.956 18 K CB 0.196 32.824 32.500 0.214 0.000 0.735 18 K HN 0.239 nan 8.250 nan 0.000 0.451 19 N N 0.925 119.625 118.700 0.001 0.000 2.132 19 N HA -0.103 4.639 4.740 0.002 0.000 0.187 19 N C 0.005 175.512 175.510 -0.005 0.000 1.038 19 N CA 0.954 54.004 53.050 -0.001 0.000 0.846 19 N CB -0.015 38.462 38.487 -0.016 0.000 1.012 19 N HN 0.124 nan 8.380 nan 0.000 0.429 20 D N 0.614 121.000 120.400 -0.023 0.000 2.317 20 D HA 0.137 4.778 4.640 0.002 0.000 0.234 20 D C -1.875 174.422 176.300 -0.004 0.000 1.112 20 D CA -2.082 51.911 54.000 -0.012 0.000 0.840 20 D CB 1.570 42.361 40.800 -0.015 0.000 1.078 20 D HN 0.113 nan 8.370 nan 0.000 0.486 21 P HA -0.018 nan 4.420 nan 0.000 0.237 21 P C 0.484 177.836 177.300 0.087 0.000 1.178 21 P CA 0.280 63.407 63.100 0.045 0.000 0.766 21 P CB 0.592 32.321 31.700 0.047 0.000 0.876 22 N N -0.193 118.553 118.700 0.077 0.000 2.398 22 N HA 0.045 4.786 4.740 0.002 0.000 0.188 22 N C 0.228 175.877 175.510 0.231 0.000 1.122 22 N CA 0.149 53.293 53.050 0.156 0.000 0.866 22 N CB 0.381 38.884 38.487 0.025 0.000 0.970 22 N HN 0.067 nan 8.380 nan 0.000 0.462 23 V N 2.375 122.354 119.914 0.108 0.000 2.555 23 V HA 0.220 4.341 4.120 0.002 0.000 0.286 23 V C 0.364 176.502 176.094 0.073 0.000 1.044 23 V CA 0.009 62.344 62.300 0.059 0.000 1.026 23 V CB 1.030 32.823 31.823 -0.050 0.000 0.981 23 V HN 0.026 nan 8.190 nan 0.000 0.480 24 L N 5.953 127.237 121.223 0.101 0.000 2.388 24 L HA 0.680 5.021 4.340 0.002 0.000 0.264 24 L C -0.817 176.094 176.870 0.068 0.000 0.998 24 L CA -0.603 54.330 54.840 0.155 0.000 0.817 24 L CB 2.438 44.666 42.059 0.281 0.000 1.338 24 L HN 0.449 nan 8.230 nan 0.000 0.414 25 I N 2.569 123.158 120.570 0.032 0.000 2.478 25 I HA 0.525 4.696 4.170 0.002 0.000 0.287 25 I C -1.063 174.903 176.117 -0.252 0.000 1.042 25 I CA -0.442 60.746 61.300 -0.187 0.000 1.067 25 I CB 1.660 39.562 38.000 -0.163 0.000 1.233 25 I HN 0.433 nan 8.210 nan 0.000 0.431 26 F N 3.278 122.955 119.950 -0.456 0.000 2.711 26 F HA 1.001 5.530 4.527 0.002 0.000 0.313 26 F C -0.014 175.590 175.800 -0.328 0.000 1.141 26 F CA -0.831 56.804 58.000 -0.608 0.000 0.941 26 F CB 1.434 39.705 39.000 -1.216 0.000 1.349 26 F HN 0.672 nan 8.300 nan 0.000 0.464 27 G N 0.245 109.016 108.800 -0.048 0.000 2.350 27 G HA2 0.304 4.265 3.960 0.002 0.000 0.276 27 G HA3 0.304 4.265 3.960 0.002 0.000 0.276 27 G C -2.147 172.749 174.900 -0.006 0.000 1.313 27 G CA -1.127 43.960 45.100 -0.021 0.000 0.903 27 G HN 0.831 nan 8.290 nan 0.000 0.490 28 E N 1.440 121.637 120.200 -0.004 0.000 2.257 28 E HA 0.399 4.750 4.350 0.002 0.000 0.278 28 E C -0.506 176.087 176.600 -0.011 0.000 1.049 28 E CA 0.075 56.475 56.400 0.000 0.000 0.876 28 E CB 0.533 30.234 29.700 0.001 0.000 1.035 28 E HN 0.449 nan 8.360 nan 0.000 0.419 29 D N 2.057 122.454 120.400 -0.006 0.000 2.772 29 D HA -0.162 4.479 4.640 0.002 0.000 0.233 29 D C 0.780 177.066 176.300 -0.023 0.000 1.143 29 D CA 0.916 54.909 54.000 -0.011 0.000 0.700 29 D CB -1.240 39.550 40.800 -0.017 0.000 1.076 29 D HN 0.374 nan 8.370 nan 0.000 0.430 30 V N -3.657 116.241 119.914 -0.026 0.000 3.565 30 V HA 0.315 4.437 4.120 0.002 0.000 0.260 30 V C 1.936 178.018 176.094 -0.020 0.000 1.231 30 V CA 1.457 63.733 62.300 -0.039 0.000 1.100 30 V CB 0.647 32.426 31.823 -0.073 0.000 0.807 30 V HN 0.206 nan 8.190 nan 0.000 0.454 31 G N 1.909 110.710 108.800 0.002 0.000 2.622 31 G HA2 -0.038 3.923 3.960 0.002 0.000 0.206 31 G HA3 -0.038 3.923 3.960 0.002 0.000 0.206 31 G C 1.559 176.474 174.900 0.025 0.000 1.458 31 G CA 1.889 47.007 45.100 0.030 0.000 0.919 31 G HN 0.819 nan 8.290 nan 0.000 0.508 32 V N 0.155 120.085 119.914 0.027 0.000 2.287 32 V HA -0.222 3.899 4.120 0.002 0.000 0.248 32 V C 2.325 178.423 176.094 0.006 0.000 1.053 32 V CA 2.752 65.063 62.300 0.018 0.000 1.027 32 V CB -1.148 30.685 31.823 0.017 0.000 0.646 32 V HN 0.410 nan 8.190 nan 0.000 0.447 33 N N 1.254 119.954 118.700 -0.001 0.000 2.166 33 N HA 0.061 4.802 4.740 0.002 0.000 0.186 33 N C 1.459 176.958 175.510 -0.018 0.000 1.019 33 N CA 2.249 55.292 53.050 -0.012 0.000 0.856 33 N CB -0.260 38.216 38.487 -0.018 0.000 0.993 33 N HN 0.984 nan 8.380 nan 0.000 0.426 34 G N -2.129 106.661 108.800 -0.017 0.000 2.141 34 G HA2 0.011 3.972 3.960 0.002 0.000 0.231 34 G HA3 0.011 3.972 3.960 0.002 0.000 0.231 34 G C 0.437 175.315 174.900 -0.037 0.000 0.984 34 G CA 0.293 45.380 45.100 -0.021 0.000 0.660 34 G HN 1.078 nan 8.290 nan 0.000 0.525 35 G N -2.278 106.495 108.800 -0.046 0.000 2.719 35 G HA2 0.184 4.145 3.960 0.002 0.000 0.686 35 G HA3 0.184 4.145 3.960 0.002 0.000 0.686 35 G C 1.052 175.885 174.900 -0.112 0.000 1.201 35 G CA 0.679 45.742 45.100 -0.063 0.000 0.768 35 G HN 1.797 nan 8.290 nan 0.000 0.629 36 V N -1.352 118.451 119.914 -0.186 0.000 2.828 36 V HA 0.081 4.202 4.120 0.002 0.000 0.260 36 V C 1.760 177.464 176.094 -0.650 0.000 1.101 36 V CA 2.359 64.417 62.300 -0.403 0.000 1.123 36 V CB -0.713 30.797 31.823 -0.522 0.000 0.704 36 V HN 0.933 nan 8.190 nan 0.000 0.493 37 F N 0.220 120.109 119.950 -0.102 0.000 2.735 37 F HA 0.595 5.123 4.527 0.001 0.000 0.308 37 F C 1.035 176.711 175.800 -0.206 0.000 1.112 37 F CA -0.989 56.908 58.000 -0.172 0.000 1.235 37 F CB 0.369 39.160 39.000 -0.347 0.000 1.027 37 F HN -0.047 nan 8.300 nan 0.000 0.528 38 R N -0.427 120.050 120.500 -0.038 0.000 3.758 38 R HA -0.246 4.096 4.340 0.002 0.000 0.299 38 R C 1.236 177.499 176.300 -0.062 0.000 1.182 38 R CA 0.685 56.757 56.100 -0.045 0.000 0.809 38 R CB -2.492 27.788 30.300 -0.034 0.000 1.249 38 R HN 0.403 nan 8.270 nan 0.000 0.497 39 A N -0.069 122.703 122.820 -0.080 0.000 2.066 39 A HA -0.044 4.277 4.320 0.002 0.000 0.218 39 A C 1.730 179.275 177.584 -0.064 0.000 1.157 39 A CA 1.642 53.618 52.037 -0.102 0.000 0.670 39 A CB -0.080 18.846 19.000 -0.122 0.000 0.804 39 A HN 0.502 nan 8.150 nan 0.000 0.453 40 T N -2.602 111.923 114.554 -0.048 0.000 3.182 40 T HA 0.263 4.614 4.350 0.002 0.000 0.277 40 T C 0.193 174.886 174.700 -0.012 0.000 1.013 40 T CA -0.118 61.961 62.100 -0.034 0.000 0.900 40 T CB -0.184 68.658 68.868 -0.044 0.000 1.098 40 T HN 0.469 nan 8.240 nan 0.000 0.543 41 E N 1.064 121.255 120.200 -0.016 0.000 2.366 41 E HA 0.382 4.734 4.350 0.002 0.000 0.266 41 E C 1.303 177.908 176.600 0.009 0.000 1.015 41 E CA 0.863 57.260 56.400 -0.006 0.000 0.906 41 E CB -0.276 29.416 29.700 -0.015 0.000 0.979 41 E HN 0.530 nan 8.360 nan 0.000 0.443 42 G N 3.921 112.731 108.800 0.016 0.000 2.176 42 G HA2 -0.283 3.678 3.960 0.002 0.000 0.253 42 G HA3 -0.283 3.678 3.960 0.002 0.000 0.253 42 G C 0.724 175.654 174.900 0.051 0.000 0.979 42 G CA 0.432 45.544 45.100 0.020 0.000 0.641 42 G HN 0.557 nan 8.290 nan 0.000 0.530 43 L N -0.208 121.070 121.223 0.091 0.000 2.209 43 L HA 0.100 4.442 4.340 0.002 0.000 0.207 43 L C 2.748 179.762 176.870 0.240 0.000 1.094 43 L CA 1.538 56.503 54.840 0.209 0.000 0.790 43 L CB -0.366 41.794 42.059 0.169 0.000 0.932 43 L HN 0.431 nan 8.230 nan 0.000 0.447 44 Q N 0.484 120.365 119.800 0.135 0.000 2.119 44 Q HA -0.184 4.158 4.340 0.002 0.000 0.201 44 Q C 2.304 178.356 176.000 0.087 0.000 0.972 44 Q CA 1.584 57.463 55.803 0.127 0.000 0.847 44 Q CB 0.040 28.830 28.738 0.087 0.000 0.903 44 Q HN 0.498 nan 8.270 nan 0.000 0.433 45 A N 0.982 123.826 122.820 0.039 0.000 1.877 45 A HA -0.221 4.100 4.320 0.002 0.000 0.216 45 A C 1.825 179.370 177.584 -0.066 0.000 1.186 45 A CA 1.644 53.676 52.037 -0.007 0.000 0.620 45 A CB -0.622 18.367 19.000 -0.018 0.000 0.822 45 A HN 0.560 nan 8.150 nan 0.000 0.443 46 E N -2.412 117.706 120.200 -0.136 0.000 2.482 46 E HA -0.041 4.310 4.350 0.002 0.000 0.196 46 E C 0.473 176.653 176.600 -0.699 0.000 1.047 46 E CA 0.601 56.755 56.400 -0.409 0.000 0.869 46 E CB 0.014 29.401 29.700 -0.522 0.000 0.836 46 E HN 0.645 nan 8.360 nan 0.000 0.520 47 F N -0.985 118.976 119.950 0.017 0.000 2.856 47 F HA 0.341 4.870 4.527 0.003 0.000 0.338 47 F C 0.626 176.446 175.800 0.032 0.000 1.005 47 F CA 0.513 58.528 58.000 0.025 0.000 1.155 47 F CB 1.585 40.603 39.000 0.029 0.000 1.010 47 F HN 0.024 nan 8.300 nan 0.000 0.587 48 G N 1.118 110.024 108.800 0.176 0.000 2.674 48 G HA2 -0.162 3.799 3.960 0.002 0.000 0.686 48 G HA3 -0.162 3.799 3.960 0.002 0.000 0.686 48 G C 0.150 175.129 174.900 0.133 0.000 1.195 48 G CA -0.231 44.941 45.100 0.121 0.000 0.776 48 G HN 0.245 nan 8.290 nan 0.000 0.654 49 E N -0.011 120.247 120.200 0.095 0.000 2.409 49 E HA -0.122 4.229 4.350 0.002 0.000 0.198 49 E C 1.928 178.589 176.600 0.101 0.000 1.024 49 E CA 1.340 57.806 56.400 0.110 0.000 0.861 49 E CB -0.032 29.709 29.700 0.068 0.000 0.788 49 E HN 0.586 nan 8.360 nan 0.000 0.521 50 D N 0.008 120.441 120.400 0.055 0.000 2.348 50 D HA -0.154 4.488 4.640 0.002 0.000 0.216 50 D C 1.377 177.704 176.300 0.045 0.000 0.970 50 D CA 0.497 54.486 54.000 -0.018 0.000 0.889 50 D CB -0.034 40.759 40.800 -0.012 0.000 0.912 50 D HN 0.261 nan 8.370 nan 0.000 0.524 51 R N -0.407 120.199 120.500 0.177 0.000 2.513 51 R HA 0.250 4.592 4.340 0.002 0.000 0.245 51 R C -0.185 176.290 176.300 0.292 0.000 0.908 51 R CA -0.000 56.234 56.100 0.224 0.000 1.023 51 R CB 1.973 32.356 30.300 0.139 0.000 1.338 51 R HN -0.041 nan 8.270 nan 0.000 0.575 52 V N 3.270 123.360 119.914 0.295 0.000 2.380 52 V HA 0.332 4.454 4.120 0.002 0.000 0.272 52 V C -1.061 175.174 176.094 0.234 0.000 1.011 52 V CA -0.820 61.586 62.300 0.177 0.000 0.826 52 V CB 0.515 32.407 31.823 0.115 0.000 1.040 52 V HN 0.119 nan 8.190 nan 0.000 0.441 53 F N 0.253 120.246 119.950 0.071 0.000 2.579 53 F HA 0.825 5.353 4.527 0.002 0.000 0.324 53 F C -0.125 175.716 175.800 0.068 0.000 1.058 53 F CA -1.379 56.646 58.000 0.042 0.000 0.944 53 F CB 0.949 39.940 39.000 -0.015 0.000 1.245 53 F HN 0.175 nan 8.300 nan 0.000 0.477 54 D N 0.472 120.983 120.400 0.184 0.000 2.348 54 D HA 0.478 5.120 4.640 0.002 0.000 0.249 54 D C -0.120 176.273 176.300 0.154 0.000 1.110 54 D CA 0.197 54.253 54.000 0.092 0.000 0.967 54 D CB 1.936 42.779 40.800 0.072 0.000 1.139 54 D HN 0.846 nan 8.370 nan 0.000 0.466 55 T N -2.632 111.978 114.554 0.094 0.000 2.865 55 T HA 0.622 4.973 4.350 0.002 0.000 0.294 55 T C -2.779 171.957 174.700 0.059 0.000 1.119 55 T CA -1.753 60.408 62.100 0.103 0.000 1.007 55 T CB 1.117 70.050 68.868 0.107 0.000 1.225 55 T HN -0.060 nan 8.240 nan 0.000 0.515 56 P HA 0.221 nan 4.420 nan 0.000 0.269 56 P C -0.454 176.858 177.300 0.020 0.000 1.215 56 P CA -0.608 62.508 63.100 0.025 0.000 0.780 56 P CB 0.316 32.027 31.700 0.018 0.000 0.898 57 L N 2.046 123.272 121.223 0.006 0.000 2.505 57 L HA 0.396 4.737 4.340 0.002 0.000 0.279 57 L C -0.478 176.384 176.870 -0.013 0.000 1.211 57 L CA 0.125 54.959 54.840 -0.008 0.000 1.059 57 L CB -1.121 40.925 42.059 -0.021 0.000 1.340 57 L HN 0.406 nan 8.230 nan 0.000 0.447 58 A N 2.909 125.729 122.820 -0.001 0.000 2.626 58 A HA 0.315 4.637 4.320 0.002 0.000 0.293 58 A C 0.441 178.037 177.584 0.019 0.000 1.111 58 A CA -0.601 51.438 52.037 0.002 0.000 0.874 58 A CB 0.730 19.735 19.000 0.008 0.000 1.451 58 A HN 0.652 nan 8.150 nan 0.000 0.396 59 E N 0.604 120.813 120.200 0.015 0.000 2.097 59 E HA -0.172 4.179 4.350 0.002 0.000 0.196 59 E C 2.031 178.661 176.600 0.049 0.000 1.000 59 E CA 2.040 58.464 56.400 0.039 0.000 0.804 59 E CB 0.047 29.776 29.700 0.047 0.000 0.740 59 E HN 0.652 nan 8.360 nan 0.000 0.454 60 S N -0.820 114.904 115.700 0.040 0.000 2.406 60 S HA -0.041 4.430 4.470 0.002 0.000 0.228 60 S C 2.010 176.636 174.600 0.044 0.000 1.020 60 S CA 1.074 59.298 58.200 0.041 0.000 0.965 60 S CB -0.433 62.786 63.200 0.032 0.000 0.798 60 S HN 0.401 nan 8.310 nan 0.000 0.488 61 G N 1.353 110.177 108.800 0.040 0.000 2.408 61 G HA2 -0.080 3.881 3.960 0.002 0.000 0.217 61 G HA3 -0.080 3.881 3.960 0.002 0.000 0.217 61 G C 1.360 176.300 174.900 0.067 0.000 1.150 61 G CA 0.751 45.876 45.100 0.041 0.000 0.776 61 G HN 0.563 nan 8.290 nan 0.000 0.542 62 I N 1.192 121.818 120.570 0.093 0.000 2.252 62 I HA -0.066 4.106 4.170 0.002 0.000 0.245 62 I C 3.059 179.285 176.117 0.181 0.000 1.102 62 I CA 1.009 62.410 61.300 0.168 0.000 1.385 62 I CB -0.359 37.733 38.000 0.154 0.000 1.064 62 I HN 0.237 nan 8.210 nan 0.000 0.414 63 G N 0.376 109.243 108.800 0.111 0.000 2.418 63 G HA2 -0.182 3.779 3.960 0.002 0.000 0.217 63 G HA3 -0.182 3.779 3.960 0.002 0.000 0.217 63 G C 1.725 176.678 174.900 0.088 0.000 1.158 63 G CA 0.787 45.943 45.100 0.094 0.000 0.771 63 G HN 0.497 nan 8.290 nan 0.000 0.545 64 G N 0.655 109.496 108.800 0.069 0.000 2.422 64 G HA2 0.119 4.080 3.960 0.002 0.000 0.218 64 G HA3 0.119 4.080 3.960 0.002 0.000 0.218 64 G C 1.894 176.823 174.900 0.048 0.000 1.140 64 G CA 1.704 46.832 45.100 0.046 0.000 0.775 64 G HN 0.742 nan 8.290 nan 0.000 0.545 65 L N 0.679 121.944 121.223 0.070 0.000 2.005 65 L HA 0.480 4.821 4.340 0.002 0.000 0.207 65 L C 3.238 180.163 176.870 0.093 0.000 1.072 65 L CA 2.415 57.276 54.840 0.035 0.000 0.744 65 L CB -1.692 40.356 42.059 -0.018 0.000 0.895 65 L HN 0.468 nan 8.230 nan 0.000 0.433 66 A N -0.333 122.630 122.820 0.238 0.000 1.892 66 A HA -0.192 4.129 4.320 0.002 0.000 0.218 66 A C 2.390 180.058 177.584 0.140 0.000 1.188 66 A CA 1.942 54.151 52.037 0.286 0.000 0.631 66 A CB -0.699 18.445 19.000 0.239 0.000 0.822 66 A HN 0.683 nan 8.150 nan 0.000 0.447 67 I N -0.421 120.201 120.570 0.087 0.000 2.118 67 I HA -0.268 3.904 4.170 0.002 0.000 0.241 67 I C 2.726 178.851 176.117 0.013 0.000 1.070 67 I CA 1.418 62.741 61.300 0.038 0.000 1.327 67 I CB -0.740 37.273 38.000 0.022 0.000 1.034 67 I HN 0.418 nan 8.210 nan 0.000 0.405 68 G N 0.607 109.415 108.800 0.012 0.000 2.432 68 G HA2 -0.171 3.790 3.960 0.002 0.000 0.219 68 G HA3 -0.171 3.790 3.960 0.002 0.000 0.219 68 G C 1.726 176.643 174.900 0.028 0.000 1.135 68 G CA 0.398 45.493 45.100 -0.007 0.000 0.767 68 G HN 0.267 nan 8.290 nan 0.000 0.550 69 L N 0.529 121.790 121.223 0.064 0.000 2.093 69 L HA -0.009 4.332 4.340 0.002 0.000 0.208 69 L C 3.348 180.349 176.870 0.219 0.000 1.085 69 L CA 0.876 55.798 54.840 0.137 0.000 0.755 69 L CB -0.273 41.842 42.059 0.093 0.000 0.904 69 L HN 0.303 nan 8.230 nan 0.000 0.435 70 A N -0.120 122.774 122.820 0.123 0.000 2.019 70 A HA -0.128 4.193 4.320 0.002 0.000 0.219 70 A C 2.141 179.719 177.584 -0.010 0.000 1.164 70 A CA 1.181 53.253 52.037 0.059 0.000 0.644 70 A CB -0.571 18.436 19.000 0.011 0.000 0.805 70 A HN 0.402 nan 8.150 nan 0.000 0.449 71 L N -0.824 120.383 121.223 -0.026 0.000 2.465 71 L HA -0.048 4.294 4.340 0.002 0.000 0.224 71 L C 1.399 178.280 176.870 0.018 0.000 1.145 71 L CA 0.443 55.238 54.840 -0.074 0.000 0.834 71 L CB -0.110 41.822 42.059 -0.212 0.000 0.944 71 L HN 0.329 nan 8.230 nan 0.000 0.451 72 Q N -0.118 119.721 119.800 0.064 0.000 2.201 72 Q HA 0.215 4.556 4.340 0.002 0.000 0.236 72 Q C 1.317 177.267 176.000 -0.083 0.000 0.857 72 Q CA 0.496 56.340 55.803 0.068 0.000 1.025 72 Q CB 0.891 29.754 28.738 0.209 0.000 1.124 72 Q HN 0.455 nan 8.270 nan 0.000 0.473 73 G N 0.436 109.189 108.800 -0.079 0.000 2.212 73 G HA2 -0.322 3.640 3.960 0.002 0.000 0.266 73 G HA3 -0.322 3.640 3.960 0.002 0.000 0.266 73 G C 0.176 174.955 174.900 -0.201 0.000 0.978 73 G CA 0.194 45.194 45.100 -0.167 0.000 0.632 73 G HN 0.344 nan 8.290 nan 0.000 0.537 74 F N -0.059 119.900 119.950 0.015 0.000 2.426 74 F HA 0.592 5.121 4.527 0.002 0.000 0.309 74 F C 1.471 177.290 175.800 0.032 0.000 1.246 74 F CA 0.209 58.229 58.000 0.033 0.000 1.229 74 F CB 0.514 39.547 39.000 0.054 0.000 1.255 74 F HN 0.018 nan 8.300 nan 0.000 0.558 75 R N 1.750 122.416 120.500 0.276 0.000 2.585 75 R HA 0.361 4.703 4.340 0.002 0.000 0.278 75 R C -2.927 173.451 176.300 0.130 0.000 1.663 75 R CA -1.820 54.368 56.100 0.147 0.000 1.592 75 R CB 0.503 30.858 30.300 0.091 0.000 1.200 75 R HN 0.194 nan 8.270 nan 0.000 0.611 76 P HA 0.035 nan 4.420 nan 0.000 0.271 76 P C -0.698 176.548 177.300 -0.091 0.000 1.218 76 P CA -0.232 62.931 63.100 0.104 0.000 0.780 76 P CB 1.240 33.078 31.700 0.230 0.000 0.901 77 V N 3.812 123.563 119.914 -0.272 0.000 2.502 77 V HA 0.202 4.324 4.120 0.002 0.000 0.261 77 V C -2.026 173.736 176.094 -0.554 0.000 0.996 77 V CA -1.457 60.648 62.300 -0.326 0.000 1.095 77 V CB 0.709 32.384 31.823 -0.247 0.000 1.325 77 V HN 0.575 nan 8.190 nan 0.000 0.574 78 P HA 0.215 nan 4.420 nan 0.000 0.273 78 P C -0.441 176.620 177.300 -0.398 0.000 1.250 78 P CA 0.128 62.715 63.100 -0.856 0.000 0.793 78 P CB 1.733 32.996 31.700 -0.728 0.000 1.011 79 E N 0.168 120.195 120.200 -0.289 0.000 2.336 79 E HA 0.503 4.855 4.350 0.002 0.000 0.267 79 E C -1.227 175.345 176.600 -0.047 0.000 0.906 79 E CA -0.780 55.539 56.400 -0.135 0.000 0.781 79 E CB 1.210 30.839 29.700 -0.118 0.000 1.261 79 E HN 0.188 nan 8.360 nan 0.000 0.436 80 I N 3.910 124.491 120.570 0.019 0.000 2.476 80 I HA 0.080 4.251 4.170 0.002 0.000 0.281 80 I C 1.189 177.363 176.117 0.095 0.000 1.040 80 I CA -0.239 61.119 61.300 0.098 0.000 1.094 80 I CB 0.945 39.053 38.000 0.179 0.000 1.219 80 I HN 0.863 nan 8.210 nan 0.000 0.450 81 Q N 3.976 123.831 119.800 0.091 0.000 2.142 81 Q HA -0.170 4.171 4.340 0.002 0.000 0.213 81 Q C -0.608 175.211 176.000 -0.302 0.000 1.004 81 Q CA 2.255 58.042 55.803 -0.028 0.000 0.883 81 Q CB 0.222 29.035 28.738 0.125 0.000 0.939 81 Q HN 0.517 nan 8.270 nan 0.000 0.413 82 F N -2.302 117.783 119.950 0.225 0.000 2.573 82 F HA 0.175 4.703 4.527 0.002 0.000 0.316 82 F C -0.197 175.508 175.800 -0.158 0.000 1.148 82 F CA -0.932 57.014 58.000 -0.089 0.000 0.940 82 F CB 1.132 39.791 39.000 -0.569 0.000 1.214 82 F HN -0.096 nan 8.300 nan 0.000 0.448 83 F N 1.986 121.904 119.950 -0.054 0.000 2.449 83 F HA 0.002 4.530 4.527 0.002 0.000 0.299 83 F C 1.994 177.621 175.800 -0.288 0.000 1.092 83 F CA 1.591 59.508 58.000 -0.139 0.000 1.446 83 F CB -0.445 38.470 39.000 -0.142 0.000 1.084 83 F HN 0.584 nan 8.300 nan 0.000 0.567 84 G N -1.145 107.397 108.800 -0.430 0.000 2.559 84 G HA2 -0.244 3.718 3.960 0.002 0.000 0.216 84 G HA3 -0.244 3.718 3.960 0.002 0.000 0.216 84 G C 1.057 175.590 174.900 -0.613 0.000 1.126 84 G CA 0.317 45.049 45.100 -0.614 0.000 0.778 84 G HN 0.330 nan 8.290 nan 0.000 0.543 85 F N -0.186 119.637 119.950 -0.212 0.000 2.693 85 F HA 0.275 4.804 4.527 0.002 0.000 0.303 85 F C 1.994 177.665 175.800 -0.216 0.000 1.097 85 F CA -1.226 56.689 58.000 -0.142 0.000 1.330 85 F CB -0.094 38.885 39.000 -0.035 0.000 1.067 85 F HN 0.027 nan 8.300 nan 0.000 0.565 86 V N -0.363 119.321 119.914 -0.383 0.000 2.720 86 V HA -0.297 3.824 4.120 0.002 0.000 0.256 86 V C 2.113 178.077 176.094 -0.217 0.000 1.082 86 V CA 1.856 63.903 62.300 -0.421 0.000 1.101 86 V CB -0.568 30.631 31.823 -1.041 0.000 0.693 86 V HN 0.295 nan 8.190 nan 0.000 0.479 87 Y N 0.901 121.125 120.300 -0.127 0.000 2.241 87 Y HA -0.222 4.330 4.550 0.003 0.000 0.286 87 Y C 2.455 178.340 175.900 -0.026 0.000 1.166 87 Y CA 1.950 60.009 58.100 -0.070 0.000 1.203 87 Y CB -0.732 37.703 38.460 -0.041 0.000 0.977 87 Y HN 0.365 nan 8.280 nan 0.000 0.529 88 E N -0.936 119.356 120.200 0.152 0.000 2.274 88 E HA -0.066 4.286 4.350 0.002 0.000 0.194 88 E C 1.602 178.239 176.600 0.062 0.000 0.996 88 E CA 0.696 57.154 56.400 0.096 0.000 0.840 88 E CB -0.005 29.744 29.700 0.082 0.000 0.772 88 E HN 0.222 nan 8.360 nan 0.000 0.491 89 V N 0.374 120.318 119.914 0.050 0.000 3.176 89 V HA 0.074 4.195 4.120 0.002 0.000 0.332 89 V C 0.978 177.094 176.094 0.038 0.000 1.414 89 V CA 0.019 62.345 62.300 0.044 0.000 1.133 89 V CB -0.069 31.785 31.823 0.052 0.000 1.088 89 V HN 0.205 nan 8.190 nan 0.000 0.473 90 M N 0.333 119.955 119.600 0.036 0.000 2.106 90 M HA -0.169 4.313 4.480 0.002 0.000 0.259 90 M C 1.836 178.157 176.300 0.035 0.000 1.068 90 M CA 2.419 57.739 55.300 0.034 0.000 1.100 90 M CB -0.952 31.678 32.600 0.049 0.000 1.351 90 M HN 0.598 nan 8.290 nan 0.000 0.404 91 D N -0.083 120.338 120.400 0.035 0.000 2.117 91 D HA -0.087 4.554 4.640 0.002 0.000 0.198 91 D C 1.803 178.122 176.300 0.032 0.000 0.982 91 D CA 1.514 55.533 54.000 0.031 0.000 0.828 91 D CB 0.185 41.001 40.800 0.028 0.000 0.967 91 D HN 0.174 nan 8.370 nan 0.000 0.464 92 S N -0.739 114.983 115.700 0.036 0.000 2.402 92 S HA -0.034 4.437 4.470 0.002 0.000 0.229 92 S C 1.981 176.605 174.600 0.041 0.000 1.021 92 S CA 0.601 58.824 58.200 0.038 0.000 0.974 92 S CB -0.102 63.124 63.200 0.044 0.000 0.800 92 S HN 0.353 nan 8.310 nan 0.000 0.484 93 I N 0.032 120.628 120.570 0.043 0.000 2.385 93 I HA -0.075 4.097 4.170 0.002 0.000 0.244 93 I C 1.833 177.973 176.117 0.038 0.000 1.089 93 I CA 0.759 62.087 61.300 0.046 0.000 1.410 93 I CB -0.165 37.871 38.000 0.059 0.000 1.117 93 I HN 0.333 nan 8.210 nan 0.000 0.429 94 C N 0.340 119.660 119.300 0.033 0.000 2.527 94 C HA 0.208 4.669 4.460 0.002 0.000 0.280 94 C C 2.541 177.544 174.990 0.021 0.000 1.353 94 C CA 0.374 59.406 59.018 0.024 0.000 1.749 94 C CB -1.012 26.742 27.740 0.022 0.000 2.088 94 C HN 0.611 nan 8.230 nan 0.000 0.508 95 G N -0.602 108.213 108.800 0.026 0.000 2.939 95 G HA2 0.113 4.075 3.960 0.002 0.000 0.210 95 G HA3 0.113 4.075 3.960 0.002 0.000 0.210 95 G C 1.481 176.401 174.900 0.033 0.000 1.160 95 G CA 0.448 45.564 45.100 0.027 0.000 0.770 95 G HN 0.462 nan 8.290 nan 0.000 0.543 96 Q N -0.427 119.394 119.800 0.035 0.000 2.164 96 Q HA 0.159 4.501 4.340 0.002 0.000 0.165 96 Q C 2.535 178.561 176.000 0.043 0.000 0.570 96 Q CA 0.484 56.309 55.803 0.037 0.000 0.759 96 Q CB -0.959 27.797 28.738 0.030 0.000 1.059 96 Q HN 0.487 nan 8.270 nan 0.000 0.464 97 M N 0.473 120.097 119.600 0.040 0.000 2.144 97 M HA 0.035 4.517 4.480 0.002 0.000 0.260 97 M C 1.873 178.205 176.300 0.054 0.000 1.067 97 M CA 2.314 57.640 55.300 0.044 0.000 1.095 97 M CB -0.584 32.041 32.600 0.042 0.000 1.365 97 M HN 0.102 nan 8.290 nan 0.000 0.406 98 A N 0.833 123.680 122.820 0.045 0.000 2.172 98 A HA -0.005 4.317 4.320 0.002 0.000 0.216 98 A C 2.059 179.671 177.584 0.047 0.000 1.154 98 A CA 1.001 53.061 52.037 0.039 0.000 0.701 98 A CB -0.480 18.533 19.000 0.021 0.000 0.789 98 A HN 0.717 nan 8.150 nan 0.000 0.465 99 R N -0.987 119.553 120.500 0.066 0.000 2.344 99 R HA 0.233 4.575 4.340 0.002 0.000 0.209 99 R C 1.254 177.655 176.300 0.168 0.000 0.886 99 R CA -0.042 56.123 56.100 0.108 0.000 1.040 99 R CB -0.025 30.332 30.300 0.096 0.000 1.114 99 R HN 0.316 nan 8.270 nan 0.000 0.547 100 I N 1.907 122.551 120.570 0.125 0.000 2.143 100 I HA -0.369 3.802 4.170 0.002 0.000 0.245 100 I C 2.535 178.756 176.117 0.174 0.000 1.068 100 I CA 1.757 63.134 61.300 0.129 0.000 1.326 100 I CB -0.945 37.109 38.000 0.090 0.000 1.028 100 I HN 0.229 nan 8.210 nan 0.000 0.412 101 R N -0.026 120.586 120.500 0.185 0.000 2.083 101 R HA -0.250 4.091 4.340 0.002 0.000 0.237 101 R C 2.640 179.048 176.300 0.180 0.000 1.137 101 R CA 1.913 58.127 56.100 0.190 0.000 0.951 101 R CB -0.603 29.803 30.300 0.176 0.000 0.851 101 R HN 0.374 nan 8.270 nan 0.000 0.434 102 Y N 1.020 121.359 120.300 0.065 0.000 2.181 102 Y HA -0.196 4.355 4.550 0.002 0.000 0.288 102 Y C 2.454 178.385 175.900 0.051 0.000 1.146 102 Y CA 1.970 60.099 58.100 0.049 0.000 1.164 102 Y CB -0.232 38.251 38.460 0.038 0.000 0.982 102 Y HN -0.003 nan 8.280 nan 0.000 0.515 103 R N -0.091 120.511 120.500 0.169 0.000 2.152 103 R HA -0.121 4.220 4.340 0.002 0.000 0.232 103 R C 1.060 177.365 176.300 0.008 0.000 1.117 103 R CA 1.771 57.909 56.100 0.064 0.000 0.981 103 R CB -0.393 29.989 30.300 0.136 0.000 0.870 103 R HN 0.526 nan 8.270 nan 0.000 0.451 104 T N -4.012 110.573 114.554 0.051 0.000 3.182 104 T HA 0.260 4.612 4.350 0.002 0.000 0.277 104 T C 0.763 175.465 174.700 0.004 0.000 1.013 104 T CA 0.136 62.275 62.100 0.065 0.000 0.900 104 T CB 0.959 69.950 68.868 0.206 0.000 1.098 104 T HN 0.290 nan 8.240 nan 0.000 0.543 105 G N 0.990 109.760 108.800 -0.051 0.000 2.305 105 G HA2 0.108 4.069 3.960 0.002 0.000 0.287 105 G HA3 0.108 4.069 3.960 0.002 0.000 0.287 105 G C 1.122 176.009 174.900 -0.022 0.000 1.036 105 G CA 0.267 45.331 45.100 -0.060 0.000 0.887 105 G HN 1.853 nan 8.290 nan 0.000 0.505 106 G N -1.035 107.777 108.800 0.019 0.000 2.153 106 G HA2 -0.264 3.697 3.960 0.002 0.000 0.252 106 G HA3 -0.264 3.697 3.960 0.002 0.000 0.252 106 G C 1.115 176.017 174.900 0.004 0.000 0.994 106 G CA 1.331 46.449 45.100 0.030 0.000 0.698 106 G HN 1.498 nan 8.290 nan 0.000 0.521 107 R N -0.703 119.774 120.500 -0.040 0.000 2.119 107 R HA 0.294 4.635 4.340 0.002 0.000 0.222 107 R C 0.550 176.680 176.300 -0.283 0.000 1.088 107 R CA 1.128 57.104 56.100 -0.208 0.000 0.984 107 R CB -0.116 29.993 30.300 -0.318 0.000 0.884 107 R HN 0.482 nan 8.270 nan 0.000 0.447 108 Y N -1.307 119.049 120.300 0.093 0.000 2.633 108 Y HA 0.424 4.975 4.550 0.002 0.000 0.339 108 Y C -0.366 175.638 175.900 0.173 0.000 1.045 108 Y CA -0.941 57.215 58.100 0.094 0.000 1.098 108 Y CB 1.738 40.213 38.460 0.025 0.000 1.296 108 Y HN 0.247 nan 8.280 nan 0.000 0.494 109 H N -1.733 117.468 119.070 0.218 0.000 2.981 109 H HA 0.671 5.228 4.556 0.002 0.000 0.327 109 H C -1.656 173.737 175.328 0.108 0.000 1.342 109 H CA -1.295 54.831 56.048 0.130 0.000 1.123 109 H CB 1.188 31.002 29.762 0.088 0.000 1.851 109 H HN 0.368 nan 8.280 nan 0.000 0.531 110 M N 2.472 122.142 119.600 0.116 0.000 2.065 110 M HA 0.226 4.708 4.480 0.002 0.000 0.308 110 M C -2.680 173.677 176.300 0.094 0.000 0.939 110 M CA -1.905 53.423 55.300 0.047 0.000 0.890 110 M CB 1.356 33.989 32.600 0.056 0.000 1.383 110 M HN 0.523 nan 8.290 nan 0.000 0.381 111 P HA 0.269 nan 4.420 nan 0.000 0.226 111 P C -0.440 176.896 177.300 0.060 0.000 1.783 111 P CA 0.265 63.434 63.100 0.116 0.000 0.980 111 P CB -0.242 31.549 31.700 0.152 0.000 1.967 112 I N 0.628 121.224 120.570 0.044 0.000 2.525 112 I HA 0.359 4.530 4.170 0.002 0.000 0.301 112 I C 0.301 176.411 176.117 -0.011 0.000 0.992 112 I CA -0.450 60.860 61.300 0.016 0.000 1.162 112 I CB 2.123 40.138 38.000 0.024 0.000 1.332 112 I HN -0.094 nan 8.210 nan 0.000 0.458 113 T N 6.121 120.643 114.554 -0.054 0.000 2.881 113 T HA 0.530 4.881 4.350 0.002 0.000 0.291 113 T C -0.485 174.155 174.700 -0.100 0.000 0.990 113 T CA -0.331 61.725 62.100 -0.072 0.000 0.976 113 T CB 1.151 69.953 68.868 -0.111 0.000 0.970 113 T HN 0.120 nan 8.240 nan 0.000 0.438 114 I N 3.304 123.838 120.570 -0.061 0.000 2.321 114 I HA 0.404 4.575 4.170 0.002 0.000 0.291 114 I C 0.586 176.679 176.117 -0.041 0.000 0.998 114 I CA -0.403 60.859 61.300 -0.064 0.000 1.227 114 I CB 0.950 38.938 38.000 -0.020 0.000 1.368 114 I HN 0.318 nan 8.210 nan 0.000 0.466 115 R N 3.615 124.082 120.500 -0.055 0.000 2.474 115 R HA 0.805 5.146 4.340 0.002 0.000 0.295 115 R C -0.625 175.679 176.300 0.006 0.000 0.980 115 R CA -0.722 55.383 56.100 0.009 0.000 0.934 115 R CB 1.844 32.129 30.300 -0.026 0.000 1.101 115 R HN 0.599 nan 8.270 nan 0.000 0.469 116 S N 2.808 118.518 115.700 0.016 0.000 2.582 116 S HA 0.337 4.809 4.470 0.002 0.000 0.287 116 S C -2.816 171.810 174.600 0.044 0.000 1.146 116 S CA -1.173 57.037 58.200 0.017 0.000 0.941 116 S CB 1.577 64.792 63.200 0.025 0.000 1.115 116 S HN 0.371 nan 8.310 nan 0.000 0.458 117 P HA 0.607 nan 4.420 nan 0.000 0.276 117 P C -0.878 176.538 177.300 0.194 0.000 1.244 117 P CA -0.253 62.867 63.100 0.033 0.000 0.801 117 P CB 0.474 32.125 31.700 -0.081 0.000 1.006 118 F N -2.401 117.429 119.950 -0.201 0.000 3.122 118 F HA 0.715 5.243 4.527 0.003 0.000 0.325 118 F C -0.513 174.994 175.800 -0.490 0.000 1.162 118 F CA -0.228 57.658 58.000 -0.190 0.000 0.876 118 F CB 0.369 39.290 39.000 -0.131 0.000 1.429 118 F HN 0.824 nan 8.300 nan 0.000 0.484 119 G N -0.352 107.970 108.800 -0.798 0.000 2.699 119 G HA2 0.489 4.450 3.960 0.002 0.000 0.686 119 G HA3 0.489 4.450 3.960 0.002 0.000 0.686 119 G C -0.570 174.065 174.900 -0.441 0.000 1.301 119 G CA -0.098 44.367 45.100 -1.058 0.000 0.816 119 G HN 2.140 nan 8.290 nan 0.000 0.595 120 G N -2.075 106.695 108.800 -0.050 0.000 3.075 120 G HA2 0.897 4.858 3.960 0.002 0.000 0.253 120 G HA3 0.897 4.858 3.960 0.002 0.000 0.253 120 G C 1.124 176.161 174.900 0.228 0.000 1.353 120 G CA 0.792 46.002 45.100 0.183 0.000 1.051 120 G HN 2.595 nan 8.290 nan 0.000 0.553 121 G N -2.593 106.354 108.800 0.244 0.000 2.163 121 G HA2 0.004 3.966 3.960 0.002 0.000 0.213 121 G HA3 0.004 3.966 3.960 0.002 0.000 0.213 121 G C 0.577 175.546 174.900 0.116 0.000 0.991 121 G CA 0.815 46.022 45.100 0.178 0.000 0.653 121 G HN 2.045 nan 8.290 nan 0.000 0.518 122 V N -3.767 116.234 119.914 0.146 0.000 3.111 122 V HA 0.480 4.601 4.120 0.002 0.000 0.343 122 V C 0.840 177.042 176.094 0.181 0.000 1.417 122 V CA 0.509 62.874 62.300 0.109 0.000 1.142 122 V CB -1.242 30.659 31.823 0.131 0.000 1.114 122 V HN 0.676 nan 8.190 nan 0.000 0.520 123 H N 1.356 120.470 119.070 0.075 0.000 2.626 123 H HA -0.162 4.396 4.556 0.003 0.000 0.317 123 H C 0.865 176.198 175.328 0.008 0.000 1.140 123 H CA 0.525 56.602 56.048 0.048 0.000 1.134 123 H CB -0.957 28.830 29.762 0.042 0.000 1.486 123 H HN 0.888 nan 8.280 nan 0.000 0.417 124 T N -0.928 113.671 114.554 0.075 0.000 2.847 124 T HA 0.470 4.822 4.350 0.002 0.000 0.279 124 T C -1.592 172.981 174.700 -0.210 0.000 0.984 124 T CA -1.463 60.580 62.100 -0.095 0.000 0.988 124 T CB 2.285 71.057 68.868 -0.160 0.000 1.040 124 T HN 0.129 nan 8.240 nan 0.000 0.528 125 P HA 0.209 nan 4.420 nan 0.000 0.277 125 P C -0.025 177.086 177.300 -0.316 0.000 1.271 125 P CA -0.585 62.291 63.100 -0.373 0.000 0.795 125 P CB 0.388 31.826 31.700 -0.436 0.000 1.101 126 E N 0.259 120.381 120.200 -0.129 0.000 2.537 126 E HA -0.124 4.227 4.350 0.002 0.000 0.269 126 E C 0.337 176.986 176.600 0.081 0.000 1.038 126 E CA 0.022 56.398 56.400 -0.040 0.000 0.977 126 E CB -0.148 29.542 29.700 -0.016 0.000 0.973 126 E HN 0.414 nan 8.360 nan 0.000 0.456 127 L N 1.999 123.223 121.223 0.002 0.000 4.269 127 L HA -0.331 4.011 4.340 0.002 0.000 0.431 127 L C 0.487 177.190 176.870 -0.277 0.000 1.139 127 L CA 0.822 55.624 54.840 -0.063 0.000 0.982 127 L CB -1.296 40.802 42.059 0.065 0.000 1.915 127 L HN 0.694 nan 8.230 nan 0.000 1.015 128 H N -2.740 116.046 119.070 -0.473 0.000 2.439 128 H HA 0.135 4.692 4.556 0.002 0.000 0.299 128 H C 2.053 177.086 175.328 -0.492 0.000 1.033 128 H CA 1.360 56.991 56.048 -0.694 0.000 1.348 128 H CB 0.258 29.497 29.762 -0.871 0.000 1.449 128 H HN 0.207 nan 8.280 nan 0.000 0.544 129 S N 0.127 115.576 115.700 -0.419 0.000 2.458 129 S HA -0.019 4.452 4.470 0.002 0.000 0.223 129 S C -0.186 174.042 174.600 -0.622 0.000 1.019 129 S CA 0.034 57.894 58.200 -0.565 0.000 0.937 129 S CB -0.115 62.616 63.200 -0.782 0.000 0.788 129 S HN 0.417 nan 8.310 nan 0.000 0.511 130 D N 2.600 122.598 120.400 -0.671 0.000 2.877 130 D HA -0.026 4.615 4.640 0.002 0.000 0.220 130 D C -0.352 175.926 176.300 -0.037 0.000 1.089 130 D CA 0.724 54.536 54.000 -0.313 0.000 0.811 130 D CB 0.154 40.846 40.800 -0.181 0.000 1.162 130 D HN 0.010 nan 8.370 nan 0.000 0.513 131 S N 2.169 117.942 115.700 0.123 0.000 2.411 131 S HA 0.288 4.759 4.470 0.002 0.000 0.294 131 S C 0.767 175.443 174.600 0.127 0.000 1.115 131 S CA -0.638 57.699 58.200 0.227 0.000 1.071 131 S CB 0.366 63.762 63.200 0.327 0.000 0.967 131 S HN 0.344 nan 8.310 nan 0.000 0.488 132 L N 2.976 124.244 121.223 0.076 0.000 3.168 132 L HA 0.197 4.539 4.340 0.002 0.000 0.277 132 L C 2.082 179.017 176.870 0.109 0.000 1.245 132 L CA -0.194 54.661 54.840 0.025 0.000 1.035 132 L CB 0.047 41.970 42.059 -0.226 0.000 1.399 132 L HN 0.582 nan 8.230 nan 0.000 0.580 133 E N 0.973 121.218 120.200 0.076 0.000 2.209 133 E HA -0.188 4.163 4.350 0.002 0.000 0.196 133 E C 1.786 178.399 176.600 0.021 0.000 0.993 133 E CA 1.613 58.020 56.400 0.012 0.000 0.819 133 E CB -0.240 29.405 29.700 -0.091 0.000 0.745 133 E HN 0.416 nan 8.360 nan 0.000 0.477 134 G N 1.941 110.765 108.800 0.040 0.000 2.422 134 G HA2 -0.193 3.769 3.960 0.002 0.000 0.218 134 G HA3 -0.193 3.769 3.960 0.002 0.000 0.218 134 G C 1.835 176.752 174.900 0.027 0.000 1.146 134 G CA 1.088 46.205 45.100 0.029 0.000 0.769 134 G HN 0.233 nan 8.290 nan 0.000 0.547 135 L N 0.704 121.950 121.223 0.038 0.000 1.994 135 L HA -0.105 4.236 4.340 0.002 0.000 0.208 135 L C 3.064 179.954 176.870 0.032 0.000 1.071 135 L CA 1.379 56.239 54.840 0.032 0.000 0.745 135 L CB -0.811 41.258 42.059 0.016 0.000 0.892 135 L HN 0.244 nan 8.230 nan 0.000 0.431 136 V N -2.571 117.376 119.914 0.056 0.000 2.809 136 V HA -0.050 4.071 4.120 0.002 0.000 0.256 136 V C 2.572 178.673 176.094 0.013 0.000 1.080 136 V CA 1.210 63.544 62.300 0.056 0.000 1.102 136 V CB -1.229 30.666 31.823 0.121 0.000 0.705 136 V HN 0.336 nan 8.190 nan 0.000 0.475 137 A N 0.448 123.265 122.820 -0.005 0.000 1.972 137 A HA -0.176 4.145 4.320 0.002 0.000 0.219 137 A C 2.160 179.730 177.584 -0.024 0.000 1.169 137 A CA 1.640 53.658 52.037 -0.031 0.000 0.635 137 A CB -0.495 18.476 19.000 -0.049 0.000 0.810 137 A HN 0.683 nan 8.150 nan 0.000 0.446 138 Q N -1.033 118.761 119.800 -0.011 0.000 2.415 138 Q HA 0.034 4.376 4.340 0.002 0.000 0.206 138 Q C 0.189 176.180 176.000 -0.015 0.000 0.946 138 Q CA 0.087 55.882 55.803 -0.012 0.000 0.951 138 Q CB 0.087 28.823 28.738 -0.004 0.000 1.026 138 Q HN 0.576 nan 8.270 nan 0.000 0.510 139 Q N 1.861 121.653 119.800 -0.014 0.000 2.368 139 Q HA 0.255 4.596 4.340 0.002 0.000 0.256 139 Q C -2.565 173.418 176.000 -0.029 0.000 0.980 139 Q CA -2.438 53.354 55.803 -0.018 0.000 0.887 139 Q CB 1.150 29.885 28.738 -0.004 0.000 1.221 139 Q HN -0.114 nan 8.270 nan 0.000 0.458 140 P HA 0.213 nan 4.420 nan 0.000 0.268 140 P C 0.228 177.495 177.300 -0.054 0.000 1.204 140 P CA 0.849 63.912 63.100 -0.062 0.000 0.768 140 P CB 0.933 32.573 31.700 -0.101 0.000 0.842 141 G N 1.433 110.212 108.800 -0.034 0.000 2.179 141 G HA2 -0.172 3.790 3.960 0.002 0.000 0.220 141 G HA3 -0.172 3.790 3.960 0.002 0.000 0.220 141 G C -0.215 174.688 174.900 0.005 0.000 0.990 141 G CA -0.469 44.625 45.100 -0.010 0.000 0.646 141 G HN 0.443 nan 8.290 nan 0.000 0.517 142 L N -0.110 121.110 121.223 -0.004 0.000 2.319 142 L HA 0.735 5.076 4.340 0.002 0.000 0.267 142 L C 0.110 176.974 176.870 -0.010 0.000 1.011 142 L CA -1.055 53.785 54.840 0.000 0.000 0.818 142 L CB 1.970 44.030 42.059 0.001 0.000 1.316 142 L HN -0.034 nan 8.230 nan 0.000 0.432 143 K N 1.269 121.663 120.400 -0.010 0.000 2.397 143 K HA 0.626 4.947 4.320 0.002 0.000 0.253 143 K C -1.547 175.031 176.600 -0.036 0.000 0.932 143 K CA -0.656 55.619 56.287 -0.019 0.000 0.795 143 K CB 2.689 35.186 32.500 -0.004 0.000 1.159 143 K HN 0.200 nan 8.250 nan 0.000 0.424 144 V N 3.130 123.005 119.914 -0.064 0.000 2.409 144 V HA 0.385 4.506 4.120 0.002 0.000 0.291 144 V C -0.406 175.615 176.094 -0.121 0.000 1.020 144 V CA -0.955 61.279 62.300 -0.108 0.000 0.848 144 V CB 1.593 33.332 31.823 -0.140 0.000 0.990 144 V HN 0.444 nan 8.190 nan 0.000 0.430 145 V N 6.073 125.904 119.914 -0.138 0.000 2.555 145 V HA 0.579 4.701 4.120 0.002 0.000 0.302 145 V C -0.296 175.613 176.094 -0.308 0.000 1.038 145 V CA -0.443 61.758 62.300 -0.164 0.000 0.887 145 V CB 2.065 33.848 31.823 -0.067 0.000 0.991 145 V HN 0.753 nan 8.190 nan 0.000 0.434 146 I N 6.198 126.634 120.570 -0.223 0.000 2.583 146 I HA 0.314 4.485 4.170 0.002 0.000 0.276 146 I C -2.543 173.523 176.117 -0.085 0.000 1.089 146 I CA -1.408 59.796 61.300 -0.161 0.000 1.103 146 I CB 2.209 40.239 38.000 0.050 0.000 1.209 146 I HN 0.453 nan 8.210 nan 0.000 0.484 147 P HA 0.194 nan 4.420 nan 0.000 0.277 147 P C 0.278 177.590 177.300 0.020 0.000 1.240 147 P CA -0.216 62.850 63.100 -0.056 0.000 0.798 147 P CB 1.695 33.348 31.700 -0.078 0.000 0.979 148 S N -0.635 115.113 115.700 0.080 0.000 2.578 148 S HA 0.160 4.631 4.470 0.002 0.000 0.228 148 S C 0.746 175.471 174.600 0.210 0.000 1.022 148 S CA -0.017 58.248 58.200 0.108 0.000 0.967 148 S CB -0.440 62.816 63.200 0.093 0.000 0.914 148 S HN 0.685 nan 8.310 nan 0.000 0.515 149 T N -1.619 113.056 114.554 0.201 0.000 2.901 149 T HA 0.615 4.967 4.350 0.002 0.000 0.293 149 T C -2.817 171.966 174.700 0.138 0.000 1.084 149 T CA -1.791 60.458 62.100 0.248 0.000 1.008 149 T CB 1.555 70.596 68.868 0.289 0.000 1.170 149 T HN -0.279 nan 8.240 nan 0.000 0.509 150 P HA -0.007 nan 4.420 nan 0.000 0.219 150 P C 0.974 178.366 177.300 0.153 0.000 1.150 150 P CA 0.543 63.672 63.100 0.048 0.000 0.814 150 P CB -0.126 31.551 31.700 -0.038 0.000 0.787 151 Y N 0.961 121.326 120.300 0.108 0.000 2.145 151 Y HA -0.200 4.351 4.550 0.002 0.000 0.286 151 Y C 1.928 177.961 175.900 0.222 0.000 1.145 151 Y CA 1.745 59.945 58.100 0.167 0.000 1.148 151 Y CB -0.783 37.740 38.460 0.105 0.000 0.981 151 Y HN -0.120 nan 8.280 nan 0.000 0.507 152 D N 0.119 120.651 120.400 0.219 0.000 2.097 152 D HA -0.187 4.454 4.640 0.002 0.000 0.195 152 D C 2.314 178.678 176.300 0.107 0.000 0.989 152 D CA 1.412 55.496 54.000 0.141 0.000 0.827 152 D CB -0.568 40.340 40.800 0.180 0.000 0.966 152 D HN 0.480 nan 8.370 nan 0.000 0.456 153 A N 1.468 124.374 122.820 0.142 0.000 1.903 153 A HA -0.286 4.035 4.320 0.002 0.000 0.219 153 A C 2.117 179.812 177.584 0.184 0.000 1.191 153 A CA 2.224 54.405 52.037 0.241 0.000 0.638 153 A CB -0.583 18.539 19.000 0.203 0.000 0.823 153 A HN 0.192 nan 8.150 nan 0.000 0.451 154 K N -1.134 119.273 120.400 0.012 0.000 2.007 154 K HA -0.051 4.270 4.320 0.002 0.000 0.206 154 K C 2.162 178.565 176.600 -0.328 0.000 1.047 154 K CA 1.262 57.449 56.287 -0.167 0.000 0.937 154 K CB -0.591 31.790 32.500 -0.199 0.000 0.718 154 K HN 0.375 nan 8.250 nan 0.000 0.438 155 G N 1.657 110.247 108.800 -0.350 0.000 2.446 155 G HA2 -0.251 3.710 3.960 0.002 0.000 0.217 155 G HA3 -0.251 3.710 3.960 0.002 0.000 0.217 155 G C 1.532 176.363 174.900 -0.116 0.000 1.168 155 G CA 0.949 45.861 45.100 -0.314 0.000 0.771 155 G HN 0.232 nan 8.290 nan 0.000 0.551 156 L N -0.351 120.883 121.223 0.019 0.000 2.083 156 L HA -0.005 4.336 4.340 0.002 0.000 0.209 156 L C 2.660 179.592 176.870 0.102 0.000 1.083 156 L CA 0.326 55.238 54.840 0.120 0.000 0.752 156 L CB -0.391 41.806 42.059 0.231 0.000 0.899 156 L HN 0.205 nan 8.230 nan 0.000 0.433 157 L N -0.014 121.201 121.223 -0.014 0.000 2.141 157 L HA -0.148 4.194 4.340 0.002 0.000 0.209 157 L C 2.177 178.871 176.870 -0.294 0.000 1.094 157 L CA 1.675 56.263 54.840 -0.420 0.000 0.763 157 L CB -0.339 41.314 42.059 -0.677 0.000 0.908 157 L HN 0.123 nan 8.230 nan 0.000 0.437 158 I N -1.612 118.822 120.570 -0.227 0.000 2.500 158 I HA -0.197 3.975 4.170 0.002 0.000 0.252 158 I C 2.224 178.265 176.117 -0.127 0.000 1.142 158 I CA 0.844 62.026 61.300 -0.197 0.000 1.451 158 I CB -0.188 37.670 38.000 -0.237 0.000 1.093 158 I HN 0.163 nan 8.210 nan 0.000 0.430 159 S N 0.990 116.637 115.700 -0.089 0.000 2.355 159 S HA -0.139 4.333 4.470 0.002 0.000 0.222 159 S C 2.330 176.910 174.600 -0.033 0.000 1.031 159 S CA 1.249 59.425 58.200 -0.040 0.000 0.993 159 S CB -0.409 62.788 63.200 -0.005 0.000 0.859 159 S HN 0.514 nan 8.310 nan 0.000 0.453 160 A N 1.784 124.584 122.820 -0.032 0.000 1.892 160 A HA -0.139 4.183 4.320 0.002 0.000 0.218 160 A C 2.078 179.631 177.584 -0.052 0.000 1.188 160 A CA 1.611 53.633 52.037 -0.024 0.000 0.631 160 A CB -0.893 18.098 19.000 -0.016 0.000 0.822 160 A HN 0.508 nan 8.150 nan 0.000 0.447 161 I N -1.378 119.134 120.570 -0.096 0.000 2.493 161 I HA -0.208 3.963 4.170 0.002 0.000 0.254 161 I C 2.679 178.769 176.117 -0.045 0.000 1.160 161 I CA 1.100 62.349 61.300 -0.085 0.000 1.445 161 I CB -0.309 37.616 38.000 -0.124 0.000 1.086 161 I HN 0.290 nan 8.210 nan 0.000 0.433 162 R N 0.217 120.692 120.500 -0.042 0.000 2.161 162 R HA -0.031 4.310 4.340 0.002 0.000 0.213 162 R C 0.837 177.135 176.300 -0.003 0.000 1.055 162 R CA 0.218 56.305 56.100 -0.022 0.000 0.996 162 R CB -0.191 30.092 30.300 -0.028 0.000 0.901 162 R HN 0.268 nan 8.270 nan 0.000 0.456 163 D N 1.257 121.656 120.400 -0.003 0.000 2.493 163 D HA -0.069 4.573 4.640 0.002 0.000 0.240 163 D C 0.062 176.381 176.300 0.032 0.000 1.142 163 D CA 0.369 54.375 54.000 0.010 0.000 0.872 163 D CB 0.572 41.379 40.800 0.011 0.000 1.173 163 D HN 0.053 nan 8.370 nan 0.000 0.467 164 N N 3.066 121.788 118.700 0.036 0.000 2.434 164 N HA 0.006 4.747 4.740 0.002 0.000 0.196 164 N C -0.584 175.011 175.510 0.142 0.000 1.183 164 N CA 0.279 53.384 53.050 0.091 0.000 0.849 164 N CB 0.480 38.959 38.487 -0.014 0.000 0.992 164 N HN 0.487 nan 8.380 nan 0.000 0.460 165 D N 0.377 120.829 120.400 0.087 0.000 2.419 165 D HA 0.294 4.935 4.640 0.002 0.000 0.234 165 D C -2.530 173.806 176.300 0.061 0.000 1.014 165 D CA -1.374 52.678 54.000 0.086 0.000 0.919 165 D CB 2.524 43.359 40.800 0.059 0.000 1.366 165 D HN -0.070 nan 8.370 nan 0.000 0.490 166 P HA 0.060 nan 4.420 nan 0.000 0.268 166 P C -0.600 176.713 177.300 0.023 0.000 1.205 166 P CA -0.098 63.023 63.100 0.036 0.000 0.771 166 P CB 0.848 32.570 31.700 0.038 0.000 0.858 167 V N 4.188 124.110 119.914 0.013 0.000 2.760 167 V HA 0.320 4.442 4.120 0.002 0.000 0.309 167 V C 0.148 176.245 176.094 0.006 0.000 1.077 167 V CA -0.638 61.669 62.300 0.012 0.000 0.910 167 V CB 1.940 33.780 31.823 0.027 0.000 1.008 167 V HN 0.309 nan 8.190 nan 0.000 0.424 168 I N 4.390 124.948 120.570 -0.020 0.000 2.321 168 I HA 0.395 4.566 4.170 0.002 0.000 0.291 168 I C -0.641 175.438 176.117 -0.063 0.000 0.998 168 I CA 0.025 61.281 61.300 -0.074 0.000 1.227 168 I CB 1.021 38.926 38.000 -0.160 0.000 1.368 168 I HN 0.531 nan 8.210 nan 0.000 0.466 169 F N 7.481 127.310 119.950 -0.203 0.000 2.332 169 F HA 0.527 5.055 4.527 0.002 0.000 0.368 169 F C -0.581 175.094 175.800 -0.209 0.000 1.110 169 F CA -0.535 57.365 58.000 -0.167 0.000 1.087 169 F CB 0.513 39.445 39.000 -0.112 0.000 1.235 169 F HN 0.208 nan 8.300 nan 0.000 0.470 170 L N 6.135 127.098 121.223 -0.432 0.000 2.275 170 L HA 0.396 4.737 4.340 0.002 0.000 0.288 170 L C -0.552 176.243 176.870 -0.123 0.000 1.046 170 L CA -0.471 54.161 54.840 -0.346 0.000 0.805 170 L CB 1.178 42.826 42.059 -0.685 0.000 1.193 170 L HN 0.524 nan 8.230 nan 0.000 0.426 171 E N 2.576 122.812 120.200 0.061 0.000 2.129 171 E HA 0.242 4.594 4.350 0.002 0.000 0.268 171 E C -0.764 175.678 176.600 -0.262 0.000 0.900 171 E CA -0.735 55.633 56.400 -0.053 0.000 0.755 171 E CB 1.641 31.381 29.700 0.068 0.000 1.117 171 E HN 0.383 nan 8.360 nan 0.000 0.410 172 H N 4.398 123.182 119.070 -0.477 0.000 2.819 172 H HA 0.077 4.634 4.556 0.002 0.000 0.303 172 H C 1.014 175.838 175.328 -0.840 0.000 1.058 172 H CA 0.136 55.702 56.048 -0.805 0.000 1.471 172 H CB 0.748 30.128 29.762 -0.636 0.000 1.480 172 H HN 0.670 nan 8.280 nan 0.000 0.517 173 L N 3.939 124.742 121.223 -0.699 0.000 2.013 173 L HA -0.225 4.117 4.340 0.002 0.000 0.212 173 L C 2.435 179.199 176.870 -0.177 0.000 1.073 173 L CA 1.598 56.129 54.840 -0.516 0.000 0.753 173 L CB -0.268 41.636 42.059 -0.258 0.000 0.890 173 L HN 0.492 nan 8.230 nan 0.000 0.432 174 K N 0.399 120.844 120.400 0.075 0.000 2.555 174 K HA -0.034 4.288 4.320 0.002 0.000 0.193 174 K C 1.001 177.593 176.600 -0.014 0.000 1.032 174 K CA 0.486 56.803 56.287 0.051 0.000 1.004 174 K CB 0.151 32.688 32.500 0.061 0.000 0.804 174 K HN 0.361 nan 8.250 nan 0.000 0.496 175 L N -0.244 120.945 121.223 -0.057 0.000 3.184 175 L HA 0.136 4.477 4.340 0.002 0.000 0.283 175 L C 0.574 177.441 176.870 -0.006 0.000 1.218 175 L CA -0.432 54.413 54.840 0.009 0.000 1.028 175 L CB 0.116 42.175 42.059 0.000 0.000 1.400 175 L HN 0.034 nan 8.230 nan 0.000 0.591 176 Y N 1.291 121.558 120.300 -0.055 0.000 2.184 176 Y HA 0.011 4.563 4.550 0.003 0.000 0.290 176 Y C 1.855 177.708 175.900 -0.078 0.000 1.129 176 Y CA 1.088 59.134 58.100 -0.090 0.000 1.144 176 Y CB 0.181 38.562 38.460 -0.132 0.000 0.995 176 Y HN 0.068 nan 8.280 nan 0.000 0.513 177 R N -0.930 119.654 120.500 0.139 0.000 2.642 177 R HA 0.153 4.494 4.340 0.002 0.000 0.435 177 R C 1.407 177.745 176.300 0.063 0.000 1.046 177 R CA 0.624 56.762 56.100 0.064 0.000 1.103 177 R CB 0.264 30.613 30.300 0.082 0.000 1.425 177 R HN 0.170 nan 8.270 nan 0.000 0.586 178 S N 0.192 115.950 115.700 0.098 0.000 2.470 178 S HA 0.073 4.544 4.470 0.002 0.000 0.225 178 S C 0.420 175.195 174.600 0.292 0.000 1.006 178 S CA 0.054 58.359 58.200 0.175 0.000 0.934 178 S CB -0.246 63.068 63.200 0.191 0.000 0.778 178 S HN 0.304 nan 8.310 nan 0.000 0.517 179 F N -0.856 119.077 119.950 -0.029 0.000 2.741 179 F HA 0.738 5.266 4.527 0.002 0.000 0.311 179 F C -1.046 174.757 175.800 0.005 0.000 1.149 179 F CA -1.703 56.282 58.000 -0.025 0.000 0.930 179 F CB 0.868 39.834 39.000 -0.057 0.000 1.312 179 F HN -0.244 nan 8.300 nan 0.000 0.450 180 R N 1.178 121.701 120.500 0.038 0.000 2.778 180 R HA 0.681 5.022 4.340 0.002 0.000 0.277 180 R C -1.428 174.903 176.300 0.053 0.000 0.977 180 R CA -1.036 55.037 56.100 -0.044 0.000 0.950 180 R CB 2.296 32.601 30.300 0.008 0.000 1.165 180 R HN 0.857 nan 8.270 nan 0.000 0.474 181 Q N 1.422 121.232 119.800 0.017 0.000 2.377 181 Q HA 0.165 4.507 4.340 0.002 0.000 0.279 181 Q C -1.437 174.604 176.000 0.068 0.000 1.049 181 Q CA -0.812 55.038 55.803 0.078 0.000 0.825 181 Q CB 2.255 31.067 28.738 0.124 0.000 1.401 181 Q HN 0.463 nan 8.270 nan 0.000 0.404 182 E N 1.241 121.479 120.200 0.064 0.000 2.465 182 E HA 0.272 4.624 4.350 0.002 0.000 0.260 182 E C -1.601 175.068 176.600 0.115 0.000 0.980 182 E CA 0.352 56.788 56.400 0.062 0.000 0.927 182 E CB 0.821 30.537 29.700 0.028 0.000 0.934 182 E HN 0.351 nan 8.360 nan 0.000 0.459 183 V N 7.271 127.263 119.914 0.130 0.000 2.655 183 V HA 0.320 4.441 4.120 0.002 0.000 0.301 183 V C -2.303 173.891 176.094 0.168 0.000 1.082 183 V CA -1.805 60.620 62.300 0.208 0.000 0.899 183 V CB 1.946 33.886 31.823 0.194 0.000 1.014 183 V HN 0.751 nan 8.190 nan 0.000 0.429 184 P HA 0.146 nan 4.420 nan 0.000 0.267 184 P C -0.359 177.052 177.300 0.185 0.000 1.200 184 P CA 0.015 63.193 63.100 0.130 0.000 0.772 184 P CB 0.592 32.318 31.700 0.043 0.000 0.855 185 E N 1.616 121.891 120.200 0.124 0.000 2.249 185 E HA 0.515 4.867 4.350 0.002 0.000 0.280 185 E C 0.590 177.260 176.600 0.117 0.000 1.016 185 E CA 0.199 56.662 56.400 0.106 0.000 0.830 185 E CB 1.093 30.834 29.700 0.068 0.000 1.081 185 E HN 0.718 nan 8.360 nan 0.000 0.395 186 G N 2.495 111.357 108.800 0.103 0.000 2.479 186 G HA2 -0.147 3.814 3.960 0.002 0.000 0.686 186 G HA3 -0.147 3.814 3.960 0.002 0.000 0.686 186 G C -0.686 174.273 174.900 0.099 0.000 1.295 186 G CA -0.601 44.555 45.100 0.092 0.000 0.922 186 G HN 0.592 nan 8.290 nan 0.000 0.582 187 E N -0.666 119.569 120.200 0.058 0.000 2.354 187 E HA 0.661 5.013 4.350 0.002 0.000 0.269 187 E C -0.230 176.437 176.600 0.110 0.000 1.036 187 E CA -0.369 56.033 56.400 0.003 0.000 0.876 187 E CB 1.036 30.728 29.700 -0.013 0.000 1.009 187 E HN 1.724 nan 8.360 nan 0.000 0.416 188 Y N -1.007 119.275 120.300 -0.030 0.000 2.604 188 Y HA 0.521 5.072 4.550 0.002 0.000 0.331 188 Y C -1.451 174.419 175.900 -0.051 0.000 1.158 188 Y CA -0.898 57.184 58.100 -0.029 0.000 1.056 188 Y CB 1.089 39.535 38.460 -0.024 0.000 1.330 188 Y HN 0.681 nan 8.280 nan 0.000 0.457 189 T N 0.758 115.421 114.554 0.181 0.000 2.906 189 T HA 0.826 5.178 4.350 0.002 0.000 0.295 189 T C -1.127 173.658 174.700 0.143 0.000 1.061 189 T CA -0.724 61.418 62.100 0.070 0.000 1.000 189 T CB 1.939 70.822 68.868 0.023 0.000 1.103 189 T HN 0.783 nan 8.240 nan 0.000 0.486 190 I N 3.090 123.712 120.570 0.088 0.000 2.418 190 I HA 0.380 4.551 4.170 0.002 0.000 0.287 190 I C -2.223 173.934 176.117 0.066 0.000 1.008 190 I CA -2.806 58.555 61.300 0.101 0.000 1.104 190 I CB 2.596 40.662 38.000 0.109 0.000 1.264 190 I HN 0.498 nan 8.210 nan 0.000 0.438 191 P HA 0.095 nan 4.420 nan 0.000 0.266 191 P C -0.528 176.796 177.300 0.040 0.000 1.195 191 P CA 0.222 63.347 63.100 0.043 0.000 0.768 191 P CB 0.940 32.664 31.700 0.040 0.000 0.838 192 I N 1.963 122.551 120.570 0.030 0.000 2.352 192 I HA 0.307 4.479 4.170 0.002 0.000 0.290 192 I C 1.375 177.501 176.117 0.015 0.000 1.036 192 I CA 0.533 61.848 61.300 0.025 0.000 1.336 192 I CB 0.304 38.317 38.000 0.022 0.000 1.407 192 I HN 0.745 nan 8.210 nan 0.000 0.497 193 G N 4.460 113.265 108.800 0.009 0.000 2.151 193 G HA2 -0.193 3.769 3.960 0.002 0.000 0.156 193 G HA3 -0.193 3.769 3.960 0.002 0.000 0.156 193 G C -0.301 174.604 174.900 0.007 0.000 1.017 193 G CA -0.631 44.469 45.100 0.001 0.000 0.686 193 G HN 0.545 nan 8.290 nan 0.000 0.503 194 K N 0.629 121.039 120.400 0.018 0.000 2.579 194 K HA 0.808 5.129 4.320 0.002 0.000 0.250 194 K C 0.491 177.110 176.600 0.031 0.000 0.952 194 K CA 0.321 56.623 56.287 0.025 0.000 0.857 194 K CB 1.085 33.606 32.500 0.035 0.000 1.123 194 K HN 0.767 nan 8.250 nan 0.000 0.433 195 A N 3.028 125.863 122.820 0.025 0.000 2.249 195 A HA 0.595 4.917 4.320 0.002 0.000 0.281 195 A C -0.669 176.939 177.584 0.040 0.000 1.127 195 A CA 0.057 52.114 52.037 0.032 0.000 0.833 195 A CB 0.204 19.218 19.000 0.024 0.000 1.140 195 A HN 0.881 nan 8.150 nan 0.000 0.502 196 D N -1.312 119.114 120.400 0.043 0.000 2.655 196 D HA 0.303 4.944 4.640 0.002 0.000 0.229 196 D C -1.249 175.071 176.300 0.033 0.000 1.229 196 D CA -0.358 53.667 54.000 0.042 0.000 0.807 196 D CB 0.652 41.487 40.800 0.059 0.000 1.514 196 D HN 0.360 nan 8.370 nan 0.000 0.444 197 I N 1.699 122.283 120.570 0.022 0.000 2.308 197 I HA 0.087 4.258 4.170 0.002 0.000 0.293 197 I C 1.150 177.272 176.117 0.009 0.000 1.078 197 I CA -0.525 60.783 61.300 0.014 0.000 1.292 197 I CB 0.900 38.904 38.000 0.006 0.000 1.423 197 I HN 0.163 nan 8.210 nan 0.000 0.493 198 K N 4.361 124.767 120.400 0.010 0.000 2.217 198 K HA 0.059 4.381 4.320 0.002 0.000 0.202 198 K C 0.534 177.127 176.600 -0.011 0.000 1.051 198 K CA 0.879 57.168 56.287 0.003 0.000 0.952 198 K CB 0.064 32.567 32.500 0.006 0.000 0.736 198 K HN 0.505 nan 8.250 nan 0.000 0.453 199 R N 0.231 120.724 120.500 -0.013 0.000 2.535 199 R HA 0.132 4.473 4.340 0.002 0.000 0.274 199 R C -1.375 174.917 176.300 -0.015 0.000 1.090 199 R CA -0.449 55.640 56.100 -0.019 0.000 0.930 199 R CB 1.132 31.415 30.300 -0.029 0.000 1.223 199 R HN -0.135 nan 8.270 nan 0.000 0.441 200 E N 1.643 121.835 120.200 -0.014 0.000 2.360 200 E HA 0.344 4.695 4.350 0.002 0.000 0.269 200 E C -0.433 176.160 176.600 -0.012 0.000 1.022 200 E CA 0.424 56.817 56.400 -0.011 0.000 0.887 200 E CB 1.709 31.402 29.700 -0.011 0.000 0.990 200 E HN 0.780 nan 8.360 nan 0.000 0.426 201 G N 1.739 110.534 108.800 -0.009 0.000 2.695 201 G HA2 0.289 4.250 3.960 0.002 0.000 0.290 201 G HA3 0.289 4.250 3.960 0.002 0.000 0.290 201 G C 0.084 174.981 174.900 -0.005 0.000 1.410 201 G CA -0.290 44.805 45.100 -0.008 0.000 0.844 201 G HN 0.336 nan 8.290 nan 0.000 0.478 202 K N -0.993 119.404 120.400 -0.004 0.000 2.493 202 K HA 0.097 4.418 4.320 0.002 0.000 0.201 202 K C 1.028 177.628 176.600 -0.001 0.000 1.355 202 K CA 0.458 56.743 56.287 -0.002 0.000 0.953 202 K CB 0.388 32.886 32.500 -0.002 0.000 1.316 202 K HN 0.435 nan 8.250 nan 0.000 0.522 203 D N 0.762 121.162 120.400 -0.000 0.000 2.137 203 D HA 0.022 4.664 4.640 0.002 0.000 0.202 203 D C 0.757 177.058 176.300 0.002 0.000 0.970 203 D CA 0.755 54.757 54.000 0.002 0.000 0.837 203 D CB 1.082 41.884 40.800 0.004 0.000 0.981 203 D HN 0.219 nan 8.370 nan 0.000 0.475 204 I N 0.165 120.734 120.570 -0.001 0.000 2.722 204 I HA 0.090 4.261 4.170 0.002 0.000 0.292 204 I C -1.186 174.928 176.117 -0.006 0.000 1.267 204 I CA -0.277 61.020 61.300 -0.004 0.000 1.036 204 I CB 2.300 40.298 38.000 -0.004 0.000 1.281 204 I HN -0.290 nan 8.210 nan 0.000 0.423 205 T N 7.602 122.152 114.554 -0.007 0.000 2.897 205 T HA 0.542 4.894 4.350 0.002 0.000 0.294 205 T C -0.195 174.502 174.700 -0.005 0.000 1.004 205 T CA 0.015 62.112 62.100 -0.005 0.000 1.106 205 T CB 0.567 69.432 68.868 -0.004 0.000 0.949 205 T HN 0.296 nan 8.240 nan 0.000 0.520 206 I N 4.087 124.656 120.570 -0.002 0.000 2.439 206 I HA 0.390 4.561 4.170 0.002 0.000 0.283 206 I C -0.511 175.613 176.117 0.011 0.000 1.023 206 I CA -0.640 60.660 61.300 0.000 0.000 1.100 206 I CB 1.390 39.387 38.000 -0.006 0.000 1.238 206 I HN 0.452 nan 8.210 nan 0.000 0.445 207 I N 5.879 126.462 120.570 0.021 0.000 2.331 207 I HA 0.735 4.907 4.170 0.002 0.000 0.292 207 I C 0.327 176.489 176.117 0.075 0.000 0.998 207 I CA -0.021 61.306 61.300 0.045 0.000 1.267 207 I CB 1.459 39.485 38.000 0.043 0.000 1.386 207 I HN 0.664 nan 8.210 nan 0.000 0.476 208 A N 5.818 128.701 122.820 0.104 0.000 2.599 208 A HA 0.890 5.211 4.320 0.002 0.000 0.290 208 A C -1.790 175.933 177.584 0.231 0.000 1.101 208 A CA -0.529 51.587 52.037 0.131 0.000 0.674 208 A CB 1.755 20.768 19.000 0.023 0.000 1.277 208 A HN 0.707 nan 8.150 nan 0.000 0.419 209 Y N -1.944 118.372 120.300 0.028 0.000 2.558 209 Y HA 0.719 5.271 4.550 0.002 0.000 0.333 209 Y C 0.433 176.371 175.900 0.063 0.000 1.125 209 Y CA -0.570 57.553 58.100 0.037 0.000 1.039 209 Y CB 0.513 38.992 38.460 0.032 0.000 1.331 209 Y HN 2.556 nan 8.280 nan 0.000 0.456 210 G N 1.200 110.054 108.800 0.091 0.000 2.498 210 G HA2 0.011 3.973 3.960 0.002 0.000 0.245 210 G HA3 0.011 3.973 3.960 0.002 0.000 0.245 210 G C 0.796 175.614 174.900 -0.137 0.000 1.204 210 G CA 0.549 45.660 45.100 0.018 0.000 0.933 210 G HN 1.845 nan 8.290 nan 0.000 0.574 211 A N -0.940 121.677 122.820 -0.338 0.000 2.209 211 A HA 0.348 4.670 4.320 0.002 0.000 0.212 211 A C 2.265 179.738 177.584 -0.185 0.000 1.158 211 A CA 2.223 54.019 52.037 -0.403 0.000 0.742 211 A CB -0.330 18.190 19.000 -0.800 0.000 0.790 211 A HN 0.586 nan 8.150 nan 0.000 0.472 212 M N -0.736 118.765 119.600 -0.165 0.000 2.558 212 M HA 0.028 4.510 4.480 0.002 0.000 0.255 212 M C 1.822 178.079 176.300 -0.072 0.000 1.113 212 M CA 0.678 55.910 55.300 -0.112 0.000 1.097 212 M CB -0.667 31.837 32.600 -0.161 0.000 1.426 212 M HN 0.233 nan 8.290 nan 0.000 0.488 213 V N -0.294 119.585 119.914 -0.057 0.000 2.358 213 V HA -0.263 3.858 4.120 0.002 0.000 0.246 213 V C 2.541 178.610 176.094 -0.042 0.000 1.047 213 V CA 1.720 64.006 62.300 -0.024 0.000 1.035 213 V CB -0.970 30.860 31.823 0.012 0.000 0.658 213 V HN 0.508 nan 8.190 nan 0.000 0.452 214 H N 0.175 119.170 119.070 -0.126 0.000 2.389 214 H HA -0.101 4.457 4.556 0.003 0.000 0.299 214 H C 2.258 177.510 175.328 -0.127 0.000 1.081 214 H CA 1.452 57.401 56.048 -0.165 0.000 1.345 214 H CB 0.276 29.890 29.762 -0.248 0.000 1.393 214 H HN 0.375 nan 8.280 nan 0.000 0.520 215 E N 0.382 120.539 120.200 -0.072 0.000 2.204 215 E HA -0.083 4.268 4.350 0.002 0.000 0.195 215 E C 2.297 178.859 176.600 -0.063 0.000 0.990 215 E CA 0.602 56.977 56.400 -0.041 0.000 0.821 215 E CB -0.033 29.691 29.700 0.041 0.000 0.750 215 E HN 0.374 nan 8.360 nan 0.000 0.477 216 S N 0.549 116.199 115.700 -0.084 0.000 2.436 216 S HA 0.046 4.518 4.470 0.002 0.000 0.228 216 S C 2.060 176.598 174.600 -0.104 0.000 1.014 216 S CA 0.269 58.431 58.200 -0.063 0.000 0.950 216 S CB 0.042 63.215 63.200 -0.045 0.000 0.784 216 S HN 0.178 nan 8.310 nan 0.000 0.504 217 L N 1.092 122.202 121.223 -0.187 0.000 2.109 217 L HA -0.005 4.336 4.340 0.002 0.000 0.207 217 L C 2.258 178.983 176.870 -0.241 0.000 1.086 217 L CA 1.053 55.766 54.840 -0.212 0.000 0.760 217 L CB -0.367 41.531 42.059 -0.268 0.000 0.910 217 L HN 0.194 nan 8.230 nan 0.000 0.437 218 K N 0.094 120.290 120.400 -0.339 0.000 2.283 218 K HA -0.057 4.264 4.320 0.002 0.000 0.202 218 K C 2.154 178.666 176.600 -0.148 0.000 1.048 218 K CA 1.044 57.133 56.287 -0.330 0.000 0.948 218 K CB -0.068 32.119 32.500 -0.521 0.000 0.742 218 K HN 0.274 nan 8.250 nan 0.000 0.458 219 A N 1.458 124.249 122.820 -0.049 0.000 1.874 219 A HA 0.024 4.345 4.320 0.002 0.000 0.214 219 A C 2.369 179.951 177.584 -0.003 0.000 1.189 219 A CA 1.370 53.433 52.037 0.043 0.000 0.615 219 A CB -0.499 18.530 19.000 0.049 0.000 0.830 219 A HN 0.267 nan 8.150 nan 0.000 0.443 220 A N 0.121 122.917 122.820 -0.039 0.000 1.902 220 A HA 0.135 4.456 4.320 0.002 0.000 0.217 220 A C 2.496 180.057 177.584 -0.039 0.000 1.181 220 A CA 2.169 54.184 52.037 -0.037 0.000 0.623 220 A CB -1.038 17.933 19.000 -0.048 0.000 0.818 220 A HN 1.030 nan 8.150 nan 0.000 0.443 221 A N -0.268 122.515 122.820 -0.063 0.000 1.902 221 A HA -0.166 4.155 4.320 0.002 0.000 0.217 221 A C 1.974 179.535 177.584 -0.039 0.000 1.181 221 A CA 2.159 54.159 52.037 -0.062 0.000 0.623 221 A CB -0.490 18.452 19.000 -0.096 0.000 0.818 221 A HN 0.558 nan 8.150 nan 0.000 0.443 222 E N 0.070 120.254 120.200 -0.025 0.000 2.204 222 E HA -0.072 4.280 4.350 0.002 0.000 0.194 222 E C 1.733 178.341 176.600 0.012 0.000 0.989 222 E CA 0.899 57.304 56.400 0.008 0.000 0.824 222 E CB -0.348 29.390 29.700 0.065 0.000 0.756 222 E HN 0.623 nan 8.360 nan 0.000 0.477 223 L N 0.008 121.235 121.223 0.006 0.000 2.109 223 L HA -0.055 4.286 4.340 0.002 0.000 0.207 223 L C 2.381 179.250 176.870 -0.002 0.000 1.086 223 L CA 1.072 55.915 54.840 0.004 0.000 0.760 223 L CB -0.359 41.701 42.059 0.001 0.000 0.910 223 L HN 0.134 nan 8.230 nan 0.000 0.437 224 E N 0.920 121.114 120.200 -0.009 0.000 2.171 224 E HA -0.254 4.097 4.350 0.002 0.000 0.197 224 E C 2.042 178.637 176.600 -0.008 0.000 0.997 224 E CA 1.459 57.852 56.400 -0.011 0.000 0.810 224 E CB -0.013 29.676 29.700 -0.018 0.000 0.738 224 E HN 0.221 nan 8.360 nan 0.000 0.467 225 K N -0.277 120.119 120.400 -0.006 0.000 2.283 225 K HA -0.088 4.234 4.320 0.002 0.000 0.202 225 K C 1.282 177.882 176.600 -0.000 0.000 1.048 225 K CA 1.201 57.486 56.287 -0.003 0.000 0.948 225 K CB 0.070 32.569 32.500 -0.001 0.000 0.742 225 K HN 0.211 nan 8.250 nan 0.000 0.458 226 E N -1.080 119.121 120.200 0.002 0.000 2.474 226 E HA 0.075 4.426 4.350 0.002 0.000 0.195 226 E C 0.603 177.204 176.600 0.002 0.000 1.039 226 E CA 0.261 56.663 56.400 0.003 0.000 0.881 226 E CB 0.912 30.616 29.700 0.006 0.000 0.970 226 E HN 0.408 nan 8.360 nan 0.000 0.486 227 G N 1.627 110.427 108.800 -0.000 0.000 2.159 227 G HA2 -0.251 3.711 3.960 0.002 0.000 0.227 227 G HA3 -0.251 3.711 3.960 0.002 0.000 0.227 227 G C 0.159 175.059 174.900 -0.000 0.000 0.986 227 G CA -0.319 44.781 45.100 -0.001 0.000 0.651 227 G HN 0.207 nan 8.290 nan 0.000 0.523 228 I N 1.878 122.448 120.570 0.000 0.000 2.315 228 I HA 0.449 4.620 4.170 0.002 0.000 0.291 228 I C 0.604 176.719 176.117 -0.003 0.000 1.006 228 I CA -0.470 60.830 61.300 0.000 0.000 1.265 228 I CB 1.844 39.845 38.000 0.003 0.000 1.387 228 I HN 0.116 nan 8.210 nan 0.000 0.475 229 S N 5.999 121.697 115.700 -0.003 0.000 2.399 229 S HA 0.619 5.090 4.470 0.002 0.000 0.301 229 S C -0.138 174.458 174.600 -0.007 0.000 1.093 229 S CA -0.575 57.621 58.200 -0.006 0.000 1.077 229 S CB 0.192 63.389 63.200 -0.006 0.000 0.980 229 S HN 0.667 nan 8.310 nan 0.000 0.494 230 A N 4.411 127.225 122.820 -0.010 0.000 2.288 230 A HA 0.530 4.851 4.320 0.002 0.000 0.320 230 A C -0.118 177.458 177.584 -0.013 0.000 1.217 230 A CA -0.736 51.294 52.037 -0.010 0.000 0.840 230 A CB 0.599 19.592 19.000 -0.012 0.000 1.179 230 A HN 0.856 nan 8.150 nan 0.000 0.504 231 E N 2.674 122.868 120.200 -0.009 0.000 2.130 231 E HA 0.441 4.792 4.350 0.002 0.000 0.284 231 E C -1.180 175.415 176.600 -0.007 0.000 1.018 231 E CA -0.346 56.049 56.400 -0.008 0.000 0.817 231 E CB 0.860 30.557 29.700 -0.005 0.000 1.078 231 E HN 0.382 nan 8.360 nan 0.000 0.396 232 V N 5.593 125.501 119.914 -0.010 0.000 2.383 232 V HA 0.239 4.360 4.120 0.002 0.000 0.275 232 V C -0.250 175.846 176.094 0.003 0.000 1.036 232 V CA -0.606 61.689 62.300 -0.008 0.000 0.889 232 V CB 1.451 33.262 31.823 -0.021 0.000 0.985 232 V HN 0.498 nan 8.190 nan 0.000 0.459 233 V N 4.108 124.030 119.914 0.013 0.000 2.487 233 V HA 0.420 4.542 4.120 0.002 0.000 0.298 233 V C -0.575 175.544 176.094 0.042 0.000 1.028 233 V CA -0.641 61.673 62.300 0.024 0.000 0.860 233 V CB 2.060 33.896 31.823 0.022 0.000 0.991 233 V HN 0.948 nan 8.190 nan 0.000 0.427 234 D N 3.518 123.948 120.400 0.050 0.000 2.303 234 D HA 0.416 5.057 4.640 0.002 0.000 0.236 234 D C 0.903 177.245 176.300 0.070 0.000 1.068 234 D CA -0.386 53.658 54.000 0.074 0.000 0.830 234 D CB 1.630 42.475 40.800 0.075 0.000 1.109 234 D HN 0.344 nan 8.370 nan 0.000 0.496 235 L N 3.714 124.986 121.223 0.081 0.000 2.046 235 L HA -0.112 4.230 4.340 0.002 0.000 0.208 235 L C 1.815 178.701 176.870 0.027 0.000 1.077 235 L CA 0.626 55.488 54.840 0.037 0.000 0.747 235 L CB -0.415 41.641 42.059 -0.006 0.000 0.896 235 L HN 0.601 nan 8.230 nan 0.000 0.432 236 R N -1.928 118.601 120.500 0.047 0.000 4.021 236 R HA -0.179 4.162 4.340 0.002 0.000 0.448 236 R C -0.065 176.227 176.300 -0.013 0.000 0.916 236 R CA 1.524 57.643 56.100 0.031 0.000 1.618 236 R CB -2.036 28.293 30.300 0.047 0.000 2.271 236 R HN 0.371 nan 8.270 nan 0.000 0.507 237 T N -0.423 114.111 114.554 -0.034 0.000 2.971 237 T HA 0.396 4.747 4.350 0.002 0.000 0.304 237 T C 0.677 175.310 174.700 -0.113 0.000 1.038 237 T CA -0.118 61.942 62.100 -0.067 0.000 1.007 237 T CB 2.649 71.494 68.868 -0.037 0.000 1.055 237 T HN 0.101 nan 8.240 nan 0.000 0.451 238 V N 0.189 120.002 119.914 -0.167 0.000 3.578 238 V HA 0.536 4.658 4.120 0.002 0.000 0.290 238 V C 0.047 176.047 176.094 -0.156 0.000 1.376 238 V CA 0.116 62.278 62.300 -0.230 0.000 1.083 238 V CB 0.047 31.630 31.823 -0.399 0.000 0.911 238 V HN 0.698 nan 8.190 nan 0.000 0.433 239 Q N 1.807 121.541 119.800 -0.110 0.000 2.536 239 Q HA 0.425 4.766 4.340 0.002 0.000 0.231 239 Q C -3.266 172.702 176.000 -0.053 0.000 0.811 239 Q CA -0.906 54.851 55.803 -0.077 0.000 0.966 239 Q CB 2.547 31.240 28.738 -0.075 0.000 1.512 239 Q HN 0.321 nan 8.270 nan 0.000 0.456 240 P HA 0.173 nan 4.420 nan 0.000 0.278 240 P C -0.538 176.737 177.300 -0.042 0.000 1.238 240 P CA -0.499 62.578 63.100 -0.037 0.000 0.794 240 P CB 0.883 32.569 31.700 -0.023 0.000 0.955 241 L N 2.373 123.570 121.223 -0.043 0.000 2.417 241 L HA 0.169 4.510 4.340 0.002 0.000 0.268 241 L C 0.903 177.758 176.870 -0.025 0.000 1.158 241 L CA 0.503 55.318 54.840 -0.042 0.000 0.819 241 L CB -0.464 41.569 42.059 -0.043 0.000 1.112 241 L HN 0.455 nan 8.230 nan 0.000 0.458 242 D N 2.111 122.499 120.400 -0.019 0.000 2.494 242 D HA 0.147 4.788 4.640 0.002 0.000 0.217 242 D C 1.288 177.584 176.300 -0.007 0.000 1.153 242 D CA -0.320 53.675 54.000 -0.008 0.000 0.954 242 D CB 0.396 41.196 40.800 -0.000 0.000 1.034 242 D HN 0.230 nan 8.370 nan 0.000 0.518 243 I N 1.633 122.199 120.570 -0.008 0.000 2.142 243 I HA -0.163 4.008 4.170 0.002 0.000 0.240 243 I C 2.200 178.315 176.117 -0.003 0.000 1.078 243 I CA 0.827 62.123 61.300 -0.007 0.000 1.343 243 I CB -0.677 37.319 38.000 -0.008 0.000 1.046 243 I HN 0.459 nan 8.210 nan 0.000 0.405 244 E N 1.111 121.310 120.200 -0.001 0.000 2.065 244 E HA -0.221 4.130 4.350 0.002 0.000 0.201 244 E C 2.160 178.761 176.600 0.002 0.000 1.016 244 E CA 2.298 58.698 56.400 0.001 0.000 0.818 244 E CB -0.166 29.535 29.700 0.002 0.000 0.749 244 E HN 0.420 nan 8.360 nan 0.000 0.453 245 T N 1.148 115.704 114.554 0.004 0.000 2.674 245 T HA -0.140 4.211 4.350 0.002 0.000 0.265 245 T C 2.004 176.707 174.700 0.004 0.000 1.039 245 T CA 1.314 63.418 62.100 0.006 0.000 1.150 245 T CB -0.247 68.626 68.868 0.010 0.000 0.864 245 T HN 0.042 nan 8.240 nan 0.000 0.427 246 I N 1.063 121.635 120.570 0.003 0.000 2.163 246 I HA -0.114 4.057 4.170 0.002 0.000 0.243 246 I C 2.253 178.370 176.117 -0.000 0.000 1.085 246 I CA 0.858 62.159 61.300 0.002 0.000 1.347 246 I CB -0.691 37.309 38.000 0.000 0.000 1.044 246 I HN 0.262 nan 8.210 nan 0.000 0.408 247 I N -0.037 120.532 120.570 -0.002 0.000 2.226 247 I HA -0.249 3.923 4.170 0.002 0.000 0.245 247 I C 2.517 178.633 176.117 -0.002 0.000 1.100 247 I CA 1.592 62.891 61.300 -0.003 0.000 1.374 247 I CB -0.951 37.047 38.000 -0.003 0.000 1.057 247 I HN 0.321 nan 8.210 nan 0.000 0.413 248 G N -0.576 108.224 108.800 -0.000 0.000 2.479 248 G HA2 -0.291 3.671 3.960 0.002 0.000 0.220 248 G HA3 -0.291 3.671 3.960 0.002 0.000 0.220 248 G C 1.755 176.655 174.900 0.000 0.000 1.115 248 G CA 1.200 46.300 45.100 0.001 0.000 0.757 248 G HN 0.412 nan 8.290 nan 0.000 0.560 249 S N -0.818 114.882 115.700 0.000 0.000 2.404 249 S HA 0.010 4.481 4.470 0.002 0.000 0.223 249 S C 2.443 177.041 174.600 -0.002 0.000 1.040 249 S CA 1.061 59.261 58.200 -0.000 0.000 0.957 249 S CB -0.094 63.107 63.200 0.001 0.000 0.826 249 S HN 0.090 nan 8.310 nan 0.000 0.491 250 V N 1.997 121.909 119.914 -0.003 0.000 2.453 250 V HA -0.023 4.098 4.120 0.002 0.000 0.247 250 V C 2.384 178.475 176.094 -0.005 0.000 1.048 250 V CA 1.662 63.958 62.300 -0.006 0.000 1.049 250 V CB -0.691 31.127 31.823 -0.009 0.000 0.672 250 V HN 0.501 nan 8.190 nan 0.000 0.457 251 E N -0.098 120.100 120.200 -0.004 0.000 2.265 251 E HA -0.233 4.118 4.350 0.002 0.000 0.196 251 E C 2.205 178.805 176.600 -0.001 0.000 0.996 251 E CA 0.916 57.314 56.400 -0.002 0.000 0.832 251 E CB -0.001 29.698 29.700 -0.002 0.000 0.756 251 E HN 0.524 nan 8.360 nan 0.000 0.491 252 K N 0.201 120.600 120.400 -0.001 0.000 2.166 252 K HA -0.067 4.254 4.320 0.002 0.000 0.201 252 K C 2.168 178.768 176.600 -0.000 0.000 1.052 252 K CA 1.526 57.813 56.287 -0.000 0.000 0.969 252 K CB 0.214 32.714 32.500 -0.000 0.000 0.761 252 K HN 0.109 nan 8.250 nan 0.000 0.459 253 T N -3.899 110.655 114.554 -0.001 0.000 3.039 253 T HA 0.172 4.524 4.350 0.002 0.000 0.250 253 T C 1.477 176.177 174.700 0.000 0.000 1.052 253 T CA 0.781 62.880 62.100 -0.001 0.000 1.125 253 T CB 0.246 69.112 68.868 -0.002 0.000 0.908 253 T HN 0.330 nan 8.240 nan 0.000 0.473 254 G N 1.694 110.492 108.800 -0.003 0.000 2.184 254 G HA2 -0.242 3.719 3.960 0.002 0.000 0.264 254 G HA3 -0.242 3.719 3.960 0.002 0.000 0.264 254 G C 0.133 175.027 174.900 -0.010 0.000 0.975 254 G CA 0.217 45.315 45.100 -0.003 0.000 0.642 254 G HN 0.786 nan 8.290 nan 0.000 0.536 255 R N -0.440 120.052 120.500 -0.013 0.000 2.725 255 R HA 0.801 5.143 4.340 0.002 0.000 0.277 255 R C -0.419 175.867 176.300 -0.024 0.000 0.987 255 R CA -0.047 56.038 56.100 -0.023 0.000 0.901 255 R CB 2.225 32.518 30.300 -0.012 0.000 1.207 255 R HN 0.996 nan 8.270 nan 0.000 0.463 256 A N 2.263 125.061 122.820 -0.036 0.000 2.604 256 A HA 0.735 5.057 4.320 0.002 0.000 0.295 256 A C -1.417 176.147 177.584 -0.035 0.000 1.067 256 A CA -0.803 51.217 52.037 -0.028 0.000 0.683 256 A CB 1.414 20.400 19.000 -0.023 0.000 1.281 256 A HN 0.768 nan 8.150 nan 0.000 0.407 257 I N -1.195 119.362 120.570 -0.023 0.000 2.656 257 I HA 0.806 4.978 4.170 0.002 0.000 0.292 257 I C -1.410 174.703 176.117 -0.006 0.000 1.144 257 I CA -1.095 60.192 61.300 -0.022 0.000 1.038 257 I CB 2.138 40.123 38.000 -0.024 0.000 1.244 257 I HN 0.312 nan 8.210 nan 0.000 0.420 258 V N 5.855 125.769 119.914 -0.001 0.000 2.435 258 V HA 0.571 4.693 4.120 0.002 0.000 0.290 258 V C 0.066 176.173 176.094 0.023 0.000 1.030 258 V CA -0.608 61.707 62.300 0.024 0.000 0.881 258 V CB 1.596 33.440 31.823 0.034 0.000 0.983 258 V HN 0.588 nan 8.190 nan 0.000 0.445 259 V N 5.360 125.295 119.914 0.034 0.000 2.555 259 V HA 0.707 4.828 4.120 0.002 0.000 0.302 259 V C -0.371 175.715 176.094 -0.014 0.000 1.038 259 V CA -0.520 61.780 62.300 -0.000 0.000 0.887 259 V CB 1.565 33.373 31.823 -0.025 0.000 0.991 259 V HN 1.078 nan 8.190 nan 0.000 0.434 260 Q N 1.585 121.357 119.800 -0.045 0.000 2.435 260 Q HA 0.507 4.848 4.340 0.002 0.000 0.282 260 Q C 0.148 176.099 176.000 -0.081 0.000 1.020 260 Q CA -0.762 54.974 55.803 -0.112 0.000 0.820 260 Q CB 2.393 31.196 28.738 0.108 0.000 1.436 260 Q HN 0.584 nan 8.270 nan 0.000 0.395 261 E N 1.033 121.188 120.200 -0.076 0.000 2.170 261 E HA 0.089 4.440 4.350 0.002 0.000 0.191 261 E C 0.315 176.988 176.600 0.121 0.000 0.981 261 E CA 0.754 57.182 56.400 0.046 0.000 0.830 261 E CB 0.158 29.942 29.700 0.139 0.000 0.775 261 E HN 0.665 nan 8.360 nan 0.000 0.470 262 A N 1.024 123.940 122.820 0.160 0.000 2.409 262 A HA 0.034 4.355 4.320 0.002 0.000 0.246 262 A C -0.003 177.650 177.584 0.114 0.000 1.099 262 A CA -0.200 51.959 52.037 0.203 0.000 0.789 262 A CB 0.205 19.331 19.000 0.210 0.000 1.053 262 A HN 0.226 nan 8.150 nan 0.000 0.503 263 Q N -0.678 119.214 119.800 0.153 0.000 2.454 263 Q HA 0.228 4.569 4.340 0.002 0.000 0.247 263 Q C 1.454 177.480 176.000 0.043 0.000 1.028 263 Q CA 0.413 56.264 55.803 0.080 0.000 0.910 263 Q CB 0.343 29.176 28.738 0.157 0.000 1.276 263 Q HN 0.726 nan 8.270 nan 0.000 0.489 264 R N 1.004 121.505 120.500 0.002 0.000 2.091 264 R HA -0.241 4.100 4.340 0.002 0.000 0.238 264 R C 1.672 177.988 176.300 0.028 0.000 1.136 264 R CA 2.096 58.198 56.100 0.003 0.000 0.959 264 R CB 0.039 30.329 30.300 -0.017 0.000 0.856 264 R HN 0.815 nan 8.270 nan 0.000 0.437 265 Q N -0.817 119.007 119.800 0.040 0.000 2.482 265 Q HA 0.147 4.488 4.340 0.002 0.000 0.209 265 Q C 0.175 176.208 176.000 0.055 0.000 0.961 265 Q CA 0.575 56.404 55.803 0.043 0.000 0.945 265 Q CB 0.385 29.150 28.738 0.045 0.000 1.012 265 Q HN 0.274 nan 8.270 nan 0.000 0.515 266 A N 0.064 122.927 122.820 0.072 0.000 2.464 266 A HA 0.830 5.151 4.320 0.002 0.000 0.268 266 A C 0.448 178.087 177.584 0.092 0.000 1.244 266 A CA -0.066 52.022 52.037 0.085 0.000 0.871 266 A CB 0.611 19.679 19.000 0.112 0.000 1.400 266 A HN 0.547 nan 8.150 nan 0.000 0.455 267 G N -1.702 107.161 108.800 0.106 0.000 2.632 267 G HA2 0.147 4.108 3.960 0.002 0.000 0.224 267 G HA3 0.147 4.108 3.960 0.002 0.000 0.224 267 G C 0.025 174.965 174.900 0.067 0.000 1.341 267 G CA 0.801 45.980 45.100 0.131 0.000 0.880 267 G HN 2.167 nan 8.290 nan 0.000 0.566 268 I N -3.254 117.346 120.570 0.051 0.000 4.225 268 I HA 0.736 4.908 4.170 0.002 0.000 0.327 268 I C 2.098 178.216 176.117 0.002 0.000 1.422 268 I CA 1.149 62.435 61.300 -0.023 0.000 1.150 268 I CB 0.006 37.924 38.000 -0.138 0.000 1.192 268 I HN 1.235 nan 8.210 nan 0.000 0.440 269 A N 1.985 124.844 122.820 0.064 0.000 1.841 269 A HA -0.022 4.300 4.320 0.002 0.000 0.216 269 A C 2.539 180.138 177.584 0.025 0.000 1.199 269 A CA 2.460 54.535 52.037 0.063 0.000 0.621 269 A CB -1.245 17.803 19.000 0.080 0.000 0.835 269 A HN 0.602 nan 8.150 nan 0.000 0.445 270 A N -0.317 122.515 122.820 0.020 0.000 2.084 270 A HA -0.251 4.070 4.320 0.002 0.000 0.221 270 A C 1.876 179.460 177.584 -0.001 0.000 1.161 270 A CA 2.306 54.347 52.037 0.007 0.000 0.653 270 A CB -0.845 18.161 19.000 0.009 0.000 0.802 270 A HN 0.714 nan 8.150 nan 0.000 0.457 271 N N -0.758 117.939 118.700 -0.004 0.000 2.333 271 N HA -0.058 4.684 4.740 0.002 0.000 0.178 271 N C 1.276 176.776 175.510 -0.017 0.000 1.018 271 N CA 1.295 54.337 53.050 -0.013 0.000 0.882 271 N CB -0.052 38.422 38.487 -0.021 0.000 0.984 271 N HN 0.131 nan 8.380 nan 0.000 0.434 272 V N -0.228 119.677 119.914 -0.015 0.000 2.548 272 V HA -0.085 4.036 4.120 0.002 0.000 0.249 272 V C 2.110 178.197 176.094 -0.011 0.000 1.055 272 V CA 0.947 63.238 62.300 -0.015 0.000 1.065 272 V CB -0.268 31.550 31.823 -0.008 0.000 0.681 272 V HN 0.164 nan 8.190 nan 0.000 0.462 273 V N 0.542 120.450 119.914 -0.009 0.000 2.490 273 V HA -0.210 3.912 4.120 0.002 0.000 0.250 273 V C 2.634 178.719 176.094 -0.015 0.000 1.061 273 V CA 1.867 64.159 62.300 -0.013 0.000 1.064 273 V CB -0.898 30.916 31.823 -0.014 0.000 0.670 273 V HN 0.557 nan 8.190 nan 0.000 0.461 274 A N -0.675 122.137 122.820 -0.013 0.000 1.968 274 A HA -0.111 4.211 4.320 0.002 0.000 0.217 274 A C 2.195 179.771 177.584 -0.013 0.000 1.169 274 A CA 1.125 53.154 52.037 -0.013 0.000 0.638 274 A CB -0.269 18.724 19.000 -0.011 0.000 0.812 274 A HN 0.473 nan 8.150 nan 0.000 0.446 275 E N 0.096 120.288 120.200 -0.013 0.000 2.107 275 E HA -0.073 4.278 4.350 0.002 0.000 0.191 275 E C 1.919 178.512 176.600 -0.012 0.000 0.982 275 E CA 0.824 57.216 56.400 -0.013 0.000 0.809 275 E CB -0.308 29.384 29.700 -0.014 0.000 0.756 275 E HN 0.732 nan 8.360 nan 0.000 0.459 276 I N 0.914 121.476 120.570 -0.013 0.000 2.286 276 I HA -0.229 3.943 4.170 0.002 0.000 0.245 276 I C 1.552 177.660 176.117 -0.016 0.000 1.104 276 I CA 0.908 62.199 61.300 -0.014 0.000 1.397 276 I CB -0.263 37.727 38.000 -0.016 0.000 1.072 276 I HN 0.009 nan 8.210 nan 0.000 0.417 277 N N 0.213 118.902 118.700 -0.018 0.000 2.550 277 N HA -0.173 4.568 4.740 0.002 0.000 0.186 277 N C 1.574 177.076 175.510 -0.013 0.000 1.110 277 N CA 0.489 53.528 53.050 -0.018 0.000 0.912 277 N CB 0.115 38.590 38.487 -0.021 0.000 0.968 277 N HN 0.379 nan 8.380 nan 0.000 0.448 278 E N -0.229 119.965 120.200 -0.011 0.000 2.473 278 E HA 0.133 4.485 4.350 0.002 0.000 0.204 278 E C 1.319 177.915 176.600 -0.007 0.000 0.994 278 E CA 0.075 56.470 56.400 -0.008 0.000 0.945 278 E CB 0.423 30.118 29.700 -0.008 0.000 0.990 278 E HN 0.221 nan 8.360 nan 0.000 0.493 279 R N -0.837 119.658 120.500 -0.007 0.000 2.412 279 R HA 0.329 4.670 4.340 0.002 0.000 0.212 279 R C 1.120 177.417 176.300 -0.006 0.000 0.878 279 R CA 0.687 56.783 56.100 -0.006 0.000 1.022 279 R CB 0.863 31.160 30.300 -0.006 0.000 1.265 279 R HN -0.037 nan 8.270 nan 0.000 0.620 280 A N 1.059 123.874 122.820 -0.008 0.000 2.574 280 A HA 0.195 4.517 4.320 0.002 0.000 0.283 280 A C 1.361 178.939 177.584 -0.009 0.000 1.270 280 A CA -0.261 51.771 52.037 -0.007 0.000 0.945 280 A CB 0.010 19.004 19.000 -0.009 0.000 1.127 280 A HN 0.047 nan 8.150 nan 0.000 0.522 281 I N 0.083 120.648 120.570 -0.008 0.000 2.335 281 I HA -0.206 3.965 4.170 0.002 0.000 0.251 281 I C 1.890 178.004 176.117 -0.004 0.000 1.129 281 I CA 1.514 62.809 61.300 -0.008 0.000 1.402 281 I CB -0.448 37.549 38.000 -0.006 0.000 1.069 281 I HN 0.433 nan 8.210 nan 0.000 0.424 282 L N -0.551 120.671 121.223 -0.002 0.000 2.465 282 L HA -0.089 4.253 4.340 0.002 0.000 0.224 282 L C 1.981 178.852 176.870 0.002 0.000 1.145 282 L CA 0.540 55.381 54.840 0.001 0.000 0.834 282 L CB -0.355 41.705 42.059 0.001 0.000 0.944 282 L HN 0.124 nan 8.230 nan 0.000 0.451 283 S N -1.022 114.678 115.700 -0.001 0.000 2.506 283 S HA 0.225 4.697 4.470 0.002 0.000 0.219 283 S C 0.768 175.368 174.600 -0.001 0.000 1.031 283 S CA -0.371 57.829 58.200 -0.000 0.000 0.911 283 S CB 0.343 63.542 63.200 -0.002 0.000 0.812 283 S HN 0.130 nan 8.310 nan 0.000 0.497 284 L N 2.823 124.042 121.223 -0.007 0.000 2.513 284 L HA 0.089 4.431 4.340 0.002 0.000 0.272 284 L C 1.007 177.875 176.870 -0.002 0.000 1.187 284 L CA 0.403 55.234 54.840 -0.014 0.000 0.895 284 L CB 0.431 42.472 42.059 -0.029 0.000 1.147 284 L HN 0.303 nan 8.230 nan 0.000 0.483 285 E N 2.727 122.928 120.200 0.003 0.000 2.498 285 E HA 0.327 4.678 4.350 0.002 0.000 0.203 285 E C -0.102 176.527 176.600 0.050 0.000 1.013 285 E CA -0.128 56.294 56.400 0.037 0.000 0.927 285 E CB 1.007 30.733 29.700 0.044 0.000 1.012 285 E HN 0.665 nan 8.360 nan 0.000 0.482 286 A N 2.218 125.008 122.820 -0.049 0.000 2.612 286 A HA 0.473 4.794 4.320 0.002 0.000 0.293 286 A C -2.826 174.584 177.584 -0.290 0.000 1.075 286 A CA -1.368 50.528 52.037 -0.235 0.000 0.680 286 A CB 1.109 19.987 19.000 -0.204 0.000 1.279 286 A HN -0.155 nan 8.150 nan 0.000 0.411 287 P HA 0.300 nan 4.420 nan 0.000 0.276 287 P C -0.306 176.861 177.300 -0.221 0.000 1.230 287 P CA 0.087 63.006 63.100 -0.302 0.000 0.776 287 P CB 0.923 32.410 31.700 -0.353 0.000 0.888 288 V N 5.166 125.000 119.914 -0.134 0.000 2.446 288 V HA 0.018 4.139 4.120 0.002 0.000 0.276 288 V C 1.016 177.059 176.094 -0.085 0.000 1.030 288 V CA 0.273 62.517 62.300 -0.092 0.000 1.033 288 V CB -0.479 31.308 31.823 -0.059 0.000 0.993 288 V HN 0.404 nan 8.190 nan 0.000 0.477 289 L N 5.921 127.095 121.223 -0.081 0.000 2.387 289 L HA 0.651 4.992 4.340 0.002 0.000 0.266 289 L C 0.376 177.221 176.870 -0.041 0.000 1.059 289 L CA -0.789 54.012 54.840 -0.064 0.000 0.801 289 L CB 1.426 43.445 42.059 -0.067 0.000 1.223 289 L HN 0.533 nan 8.230 nan 0.000 0.456 290 R N 0.197 120.676 120.500 -0.035 0.000 2.778 290 R HA 0.668 5.009 4.340 0.002 0.000 0.277 290 R C -1.398 174.881 176.300 -0.034 0.000 0.977 290 R CA -0.794 55.291 56.100 -0.025 0.000 0.950 290 R CB 2.428 32.719 30.300 -0.016 0.000 1.165 290 R HN 0.250 nan 8.270 nan 0.000 0.474 291 V N 2.052 121.946 119.914 -0.033 0.000 2.407 291 V HA 0.756 4.877 4.120 0.002 0.000 0.291 291 V C -0.497 175.559 176.094 -0.062 0.000 1.018 291 V CA -0.253 62.015 62.300 -0.054 0.000 0.842 291 V CB 1.230 33.022 31.823 -0.051 0.000 0.996 291 V HN 0.998 nan 8.190 nan 0.000 0.426 292 A N 4.157 126.920 122.820 -0.095 0.000 2.529 292 A HA 1.003 5.324 4.320 0.002 0.000 0.296 292 A C -0.431 177.014 177.584 -0.231 0.000 1.205 292 A CA -0.138 51.827 52.037 -0.119 0.000 0.671 292 A CB 1.215 20.175 19.000 -0.066 0.000 1.301 292 A HN 1.267 nan 8.150 nan 0.000 0.450 293 A N 0.096 122.722 122.820 -0.324 0.000 2.287 293 A HA 0.750 5.071 4.320 0.002 0.000 0.273 293 A C -2.594 174.689 177.584 -0.503 0.000 1.091 293 A CA -1.461 50.161 52.037 -0.692 0.000 0.817 293 A CB -0.546 17.756 19.000 -1.164 0.000 1.069 293 A HN 0.473 nan 8.150 nan 0.000 0.492 294 P HA 0.072 nan 4.420 nan 0.000 0.269 294 P C -0.640 176.660 177.300 -0.000 0.000 1.215 294 P CA -0.027 62.939 63.100 -0.224 0.000 0.780 294 P CB 0.375 31.979 31.700 -0.160 0.000 0.898 295 D N 1.003 121.428 120.400 0.042 0.000 2.982 295 D HA 0.023 4.665 4.640 0.002 0.000 0.238 295 D C 0.702 177.087 176.300 0.141 0.000 1.168 295 D CA 0.644 54.698 54.000 0.091 0.000 0.947 295 D CB -0.511 40.321 40.800 0.054 0.000 1.147 295 D HN 0.380 nan 8.370 nan 0.000 0.450 296 T N -4.133 110.566 114.554 0.242 0.000 2.910 296 T HA 0.464 4.815 4.350 0.002 0.000 0.287 296 T C 0.381 175.208 174.700 0.212 0.000 1.050 296 T CA -0.789 61.438 62.100 0.211 0.000 1.011 296 T CB 1.545 70.549 68.868 0.227 0.000 1.195 296 T HN -0.199 nan 8.240 nan 0.000 0.540 297 V N 1.340 121.302 119.914 0.080 0.000 3.096 297 V HA 0.124 4.245 4.120 0.002 0.000 0.306 297 V C 0.157 176.175 176.094 -0.127 0.000 1.088 297 V CA -0.454 61.855 62.300 0.015 0.000 1.129 297 V CB -0.180 31.605 31.823 -0.063 0.000 1.014 297 V HN 0.834 nan 8.190 nan 0.000 0.486 298 Y N 6.827 126.978 120.300 -0.249 0.000 2.802 298 Y HA 0.082 4.633 4.550 0.002 0.000 0.333 298 Y C -1.288 174.190 175.900 -0.704 0.000 1.244 298 Y CA -1.649 56.122 58.100 -0.549 0.000 1.558 298 Y CB 0.110 38.381 38.460 -0.314 0.000 1.233 298 Y HN 0.502 nan 8.280 nan 0.000 0.547 299 P HA -0.113 nan 4.420 nan 0.000 0.270 299 P C -0.769 176.156 177.300 -0.625 0.000 1.221 299 P CA 0.248 62.761 63.100 -0.978 0.000 0.788 299 P CB 0.512 31.516 31.700 -1.160 0.000 0.904 300 F N -0.013 119.748 119.950 -0.316 0.000 2.484 300 F HA 0.180 4.708 4.527 0.002 0.000 0.360 300 F C 2.098 177.752 175.800 -0.244 0.000 1.101 300 F CA 0.447 58.322 58.000 -0.209 0.000 1.251 300 F CB -0.201 38.704 39.000 -0.158 0.000 1.132 300 F HN 0.428 nan 8.300 nan 0.000 0.570 301 A N 2.668 125.440 122.820 -0.079 0.000 1.935 301 A HA -0.325 3.996 4.320 0.002 0.000 0.224 301 A C 2.198 179.509 177.584 -0.456 0.000 1.324 301 A CA 2.134 54.007 52.037 -0.273 0.000 0.686 301 A CB -0.690 18.122 19.000 -0.314 0.000 0.837 301 A HN 0.787 nan 8.150 nan 0.000 0.481 302 Q N -1.121 118.496 119.800 -0.305 0.000 2.170 302 Q HA -0.079 4.262 4.340 0.002 0.000 0.203 302 Q C 2.063 178.030 176.000 -0.055 0.000 0.976 302 Q CA 1.451 57.138 55.803 -0.193 0.000 0.858 302 Q CB -0.643 28.042 28.738 -0.087 0.000 0.907 302 Q HN 0.752 nan 8.270 nan 0.000 0.433 303 A N 0.659 123.449 122.820 -0.050 0.000 2.276 303 A HA -0.022 4.300 4.320 0.002 0.000 0.212 303 A C 1.659 179.235 177.584 -0.014 0.000 1.230 303 A CA 0.050 52.079 52.037 -0.013 0.000 0.844 303 A CB -0.151 18.842 19.000 -0.012 0.000 0.860 303 A HN 0.279 nan 8.150 nan 0.000 0.486 304 E N 0.492 120.684 120.200 -0.015 0.000 2.051 304 E HA -0.195 4.156 4.350 0.002 0.000 0.192 304 E C 2.358 179.053 176.600 0.159 0.000 0.991 304 E CA 1.641 58.067 56.400 0.043 0.000 0.799 304 E CB -0.187 29.601 29.700 0.146 0.000 0.748 304 E HN 0.796 nan 8.360 nan 0.000 0.449 305 S N 1.022 116.816 115.700 0.158 0.000 2.383 305 S HA -0.146 4.326 4.470 0.002 0.000 0.229 305 S C 2.233 176.904 174.600 0.118 0.000 1.030 305 S CA 1.480 59.762 58.200 0.136 0.000 1.002 305 S CB -0.682 62.590 63.200 0.119 0.000 0.829 305 S HN 0.236 nan 8.310 nan 0.000 0.467 306 V N -3.730 116.258 119.914 0.123 0.000 3.623 306 V HA 0.353 4.474 4.120 0.002 0.000 0.271 306 V C 1.575 177.762 176.094 0.155 0.000 1.248 306 V CA 0.304 62.667 62.300 0.105 0.000 1.156 306 V CB -1.033 30.842 31.823 0.087 0.000 0.870 306 V HN 0.662 nan 8.190 nan 0.000 0.453 307 W N 0.286 121.562 121.300 -0.040 0.000 3.033 307 W HA 0.467 5.129 4.660 0.002 0.000 0.250 307 W C 0.725 177.211 176.519 -0.055 0.000 1.105 307 W CA -0.334 56.974 57.345 -0.062 0.000 1.655 307 W CB 0.428 29.822 29.460 -0.110 0.000 1.001 307 W HN 0.047 nan 8.180 nan 0.000 0.653 308 L N 3.337 124.768 121.223 0.346 0.000 2.490 308 L HA 0.105 4.447 4.340 0.002 0.000 0.274 308 L C -1.870 174.998 176.870 -0.003 0.000 1.201 308 L CA -1.430 53.526 54.840 0.192 0.000 0.869 308 L CB 0.055 42.271 42.059 0.262 0.000 1.123 308 L HN -0.233 nan 8.230 nan 0.000 0.484 309 P HA 0.122 nan 4.420 nan 0.000 0.276 309 P C -1.381 175.904 177.300 -0.025 0.000 1.230 309 P CA -0.273 62.773 63.100 -0.089 0.000 0.776 309 P CB 0.734 32.367 31.700 -0.110 0.000 0.888 310 N N 0.896 119.572 118.700 -0.041 0.000 3.167 310 N HA 0.325 5.066 4.740 0.002 0.000 0.323 310 N C 0.588 176.099 175.510 0.002 0.000 1.478 310 N CA -0.877 52.186 53.050 0.022 0.000 0.753 310 N CB 0.006 38.511 38.487 0.031 0.000 1.721 310 N HN 0.215 nan 8.380 nan 0.000 0.618 311 F N -0.711 119.214 119.950 -0.042 0.000 2.161 311 F HA 0.157 4.686 4.527 0.003 0.000 0.300 311 F C 1.516 177.289 175.800 -0.045 0.000 1.089 311 F CA 0.935 58.903 58.000 -0.054 0.000 1.282 311 F CB -0.625 38.336 39.000 -0.065 0.000 1.010 311 F HN 0.348 nan 8.300 nan 0.000 0.485 312 K N 0.626 120.489 120.400 -0.895 0.000 2.103 312 K HA -0.169 4.152 4.320 0.002 0.000 0.207 312 K C 1.727 178.167 176.600 -0.267 0.000 1.048 312 K CA 1.775 57.698 56.287 -0.607 0.000 0.930 312 K CB -0.436 31.689 32.500 -0.626 0.000 0.716 312 K HN 0.432 nan 8.250 nan 0.000 0.444 313 D N 0.337 120.611 120.400 -0.211 0.000 2.123 313 D HA -0.104 4.537 4.640 0.002 0.000 0.200 313 D C 1.937 178.186 176.300 -0.085 0.000 0.976 313 D CA 1.045 54.967 54.000 -0.130 0.000 0.831 313 D CB -0.073 40.656 40.800 -0.120 0.000 0.974 313 D HN -0.035 nan 8.370 nan 0.000 0.469 314 V N 1.813 121.690 119.914 -0.063 0.000 2.720 314 V HA -0.182 3.939 4.120 0.002 0.000 0.256 314 V C 2.342 178.424 176.094 -0.020 0.000 1.082 314 V CA 0.822 63.105 62.300 -0.028 0.000 1.101 314 V CB -0.182 31.641 31.823 0.001 0.000 0.693 314 V HN 0.169 nan 8.190 nan 0.000 0.479 315 I N 0.042 120.593 120.570 -0.030 0.000 2.235 315 I HA -0.128 4.043 4.170 0.002 0.000 0.241 315 I C 2.536 178.636 176.117 -0.027 0.000 1.085 315 I CA 1.503 62.793 61.300 -0.016 0.000 1.378 315 I CB -1.071 36.920 38.000 -0.015 0.000 1.076 315 I HN 0.441 nan 8.210 nan 0.000 0.415 316 E N 0.625 120.795 120.200 -0.049 0.000 2.118 316 E HA -0.216 4.136 4.350 0.002 0.000 0.195 316 E C 1.924 178.508 176.600 -0.026 0.000 0.992 316 E CA 1.945 58.321 56.400 -0.040 0.000 0.804 316 E CB 0.140 29.807 29.700 -0.055 0.000 0.741 316 E HN 0.364 nan 8.360 nan 0.000 0.458 317 T N 0.226 114.761 114.554 -0.032 0.000 2.904 317 T HA 0.007 4.358 4.350 0.002 0.000 0.267 317 T C 1.735 176.426 174.700 -0.016 0.000 1.059 317 T CA 0.930 63.014 62.100 -0.025 0.000 1.137 317 T CB -0.080 68.767 68.868 -0.035 0.000 0.879 317 T HN 0.324 nan 8.240 nan 0.000 0.467 318 A N 1.765 124.577 122.820 -0.013 0.000 1.929 318 A HA -0.006 4.315 4.320 0.002 0.000 0.216 318 A C 2.146 179.733 177.584 0.005 0.000 1.176 318 A CA 1.135 53.168 52.037 -0.006 0.000 0.628 318 A CB -0.273 18.724 19.000 -0.004 0.000 0.816 318 A HN 0.409 nan 8.150 nan 0.000 0.444 319 K N -0.513 119.891 120.400 0.006 0.000 2.432 319 K HA 0.007 4.329 4.320 0.002 0.000 0.196 319 K C 1.853 178.471 176.600 0.029 0.000 1.038 319 K CA 0.983 57.279 56.287 0.015 0.000 0.986 319 K CB 0.069 32.574 32.500 0.008 0.000 0.782 319 K HN 0.469 nan 8.250 nan 0.000 0.485 320 K N 0.545 120.963 120.400 0.030 0.000 2.262 320 K HA 0.026 4.347 4.320 0.002 0.000 0.200 320 K C 1.452 178.110 176.600 0.096 0.000 1.049 320 K CA 0.393 56.714 56.287 0.058 0.000 0.979 320 K CB 0.523 33.047 32.500 0.039 0.000 0.773 320 K HN -0.102 nan 8.250 nan 0.000 0.474 321 V N 1.146 121.089 119.914 0.049 0.000 3.052 321 V HA -0.078 4.043 4.120 0.002 0.000 0.254 321 V C 2.020 178.160 176.094 0.076 0.000 1.100 321 V CA 0.733 63.049 62.300 0.027 0.000 1.112 321 V CB 0.134 31.936 31.823 -0.035 0.000 0.738 321 V HN 0.336 nan 8.190 nan 0.000 0.469 322 M N -0.111 119.529 119.600 0.066 0.000 2.248 322 M HA 0.100 4.581 4.480 0.002 0.000 0.265 322 M C 1.310 177.660 176.300 0.083 0.000 1.079 322 M CA 1.199 56.537 55.300 0.062 0.000 1.150 322 M CB -0.918 31.703 32.600 0.035 0.000 1.366 322 M HN 0.295 nan 8.290 nan 0.000 0.433 323 N N 0.029 118.779 118.700 0.084 0.000 2.322 323 N HA 0.060 4.801 4.740 0.002 0.000 0.216 323 N C 0.016 175.580 175.510 0.091 0.000 1.144 323 N CA -0.032 53.057 53.050 0.064 0.000 0.830 323 N CB -0.013 38.496 38.487 0.037 0.000 1.034 323 N HN 0.141 nan 8.380 nan 0.000 0.484 324 F N 0.000 119.946 119.950 -0.008 0.000 2.286 324 F HA 0.000 4.528 4.527 0.002 0.000 0.279 324 F CA 0.000 57.996 58.000 -0.007 0.000 1.383 324 F CB 0.000 38.996 39.000 -0.007 0.000 1.145 324 F HN 0.000 nan 8.300 nan 0.000 0.574