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 3gng_1_A DATA FIRST_RESID 2 DATA SEQUENCE ATEEAIIRIP PYHYIHVLDQ NSNVSRVEVG PKTYIRQDNE RVLFAPVRMV DATA SEQUENCE TVPPRHYCIV ANPVSRDAQS SVLFDVTGQV RLRHADQEIR LAQDPFPLYP DATA SEQUENCE GELLEKDITP LQVVLPNTAL HLKALLDFED KNGDKVMAGD EWLFEGPGTY DATA SEQUENCE IPQKEVEVVE IIQATVIKQN QALRLRARKE CFDRDGKERV TGEEWLVRSV DATA SEQUENCE GAYLPAVFEE VLDLVDAVIL TEKTALHLRA RQNFKDLRGV AHRTGEEWLV DATA SEQUENCE TVQDTEAHVP DVYEEVLGVV PITTLGPRHY CVILDPMGPD GKNQLGQKRV DATA SEQUENCE VKGEKSFFLQ PGERLERGIQ DVYVLSEQQG LLLKALQPLE XXXXXXRVAH DATA SEQUENCE QAGDRWLIRG PLEYVPSAKV EVVEERQAI 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.584 177.584 -0.000 0.000 1.274 2 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 2 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 3 T N 0.637 115.192 114.554 0.001 0.000 2.571 3 T HA 0.398 4.742 4.350 -0.011 0.000 0.225 3 T C 1.161 175.864 174.700 0.005 0.000 1.319 3 T CA 2.690 64.792 62.100 0.004 0.000 1.602 3 T CB -0.440 68.431 68.868 0.005 0.000 0.979 3 T HN 1.851 nan 8.240 nan 0.000 0.379 4 E N 1.602 121.806 120.200 0.007 0.000 2.342 4 E HA 0.449 4.792 4.350 -0.011 0.000 0.257 4 E C -0.171 176.434 176.600 0.008 0.000 1.150 4 E CA -0.543 55.863 56.400 0.009 0.000 0.926 4 E CB -0.006 29.702 29.700 0.013 0.000 1.074 4 E HN 0.606 nan 8.360 nan 0.000 0.449 5 E N 0.028 120.234 120.200 0.010 0.000 2.406 5 E HA 0.246 4.589 4.350 -0.011 0.000 0.258 5 E C 0.802 177.410 176.600 0.013 0.000 1.043 5 E CA 0.572 56.978 56.400 0.010 0.000 0.929 5 E CB 1.100 30.808 29.700 0.012 0.000 0.969 5 E HN 0.652 nan 8.360 nan 0.000 0.462 6 A N 4.565 127.386 122.820 0.002 0.000 1.943 6 A HA 0.084 4.398 4.320 -0.011 0.000 0.213 6 A C 1.030 178.603 177.584 -0.018 0.000 1.181 6 A CA 0.457 52.488 52.037 -0.010 0.000 0.653 6 A CB 0.332 19.319 19.000 -0.021 0.000 0.833 6 A HN 0.563 nan 8.150 nan 0.000 0.451 7 I N 0.812 121.376 120.570 -0.010 0.000 2.382 7 I HA 0.375 4.539 4.170 -0.011 0.000 0.286 7 I C -1.521 174.608 176.117 0.021 0.000 1.002 7 I CA -0.508 60.787 61.300 -0.008 0.000 1.135 7 I CB 1.771 39.758 38.000 -0.021 0.000 1.288 7 I HN 0.039 nan 8.210 nan 0.000 0.448 8 I N 6.198 126.805 120.570 0.061 0.000 2.382 8 I HA 0.327 4.491 4.170 -0.011 0.000 0.286 8 I C 0.032 176.183 176.117 0.057 0.000 1.002 8 I CA -0.547 60.789 61.300 0.061 0.000 1.135 8 I CB 1.433 39.482 38.000 0.081 0.000 1.288 8 I HN 0.399 nan 8.210 nan 0.000 0.448 9 R N 7.272 127.780 120.500 0.013 0.000 2.216 9 R HA 0.506 4.840 4.340 -0.011 0.000 0.332 9 R C -1.113 175.170 176.300 -0.029 0.000 1.056 9 R CA -0.020 56.079 56.100 -0.003 0.000 0.901 9 R CB 0.045 30.332 30.300 -0.021 0.000 1.039 9 R HN 0.589 nan 8.270 nan 0.000 0.456 10 I N 8.362 128.923 120.570 -0.015 0.000 2.297 10 I HA 0.328 4.492 4.170 -0.011 0.000 0.291 10 I C -1.884 174.203 176.117 -0.051 0.000 1.033 10 I CA -2.409 58.871 61.300 -0.034 0.000 1.253 10 I CB 1.511 39.510 38.000 -0.003 0.000 1.396 10 I HN 0.482 nan 8.210 nan 0.000 0.476 11 P HA 0.163 nan 4.420 nan 0.000 0.273 11 P C -2.507 174.812 177.300 0.032 0.000 1.250 11 P CA -1.232 61.785 63.100 -0.137 0.000 0.793 11 P CB -0.270 31.166 31.700 -0.439 0.000 1.011 12 P HA -0.012 nan 4.420 nan 0.000 0.265 12 P C -0.748 176.663 177.300 0.184 0.000 1.193 12 P CA 0.561 63.639 63.100 -0.036 0.000 0.765 12 P CB -0.334 31.335 31.700 -0.053 0.000 0.823 13 Y N -0.746 119.632 120.300 0.130 0.000 3.589 13 Y HA -0.252 4.292 4.550 -0.010 0.000 0.218 13 Y C 0.337 176.213 175.900 -0.040 0.000 1.234 13 Y CA 0.910 59.036 58.100 0.043 0.000 1.576 13 Y CB -3.104 35.343 38.460 -0.023 0.000 1.487 13 Y HN 0.544 nan 8.280 nan 0.000 0.616 14 H N -1.039 118.102 119.070 0.118 0.000 2.834 14 H HA 0.757 5.307 4.556 -0.010 0.000 0.369 14 H C -0.424 174.989 175.328 0.141 0.000 1.174 14 H CA -0.779 55.327 56.048 0.097 0.000 1.165 14 H CB 1.556 31.323 29.762 0.009 0.000 1.820 14 H HN 0.131 nan 8.280 nan 0.000 0.558 15 Y N -0.497 119.842 120.300 0.064 0.000 2.597 15 Y HA 0.667 5.210 4.550 -0.011 0.000 0.340 15 Y C -1.555 174.298 175.900 -0.078 0.000 1.097 15 Y CA -1.421 56.655 58.100 -0.040 0.000 1.037 15 Y CB 1.140 39.545 38.460 -0.091 0.000 1.305 15 Y HN 0.615 nan 8.280 nan 0.000 0.463 16 I N -0.932 119.552 120.570 -0.144 0.000 2.828 16 I HA 0.610 4.774 4.170 -0.011 0.000 0.302 16 I C -1.468 174.412 176.117 -0.395 0.000 1.101 16 I CA -1.183 59.843 61.300 -0.455 0.000 1.031 16 I CB 2.644 40.400 38.000 -0.407 0.000 1.231 16 I HN 0.810 nan 8.210 nan 0.000 0.427 17 H N 2.878 121.549 119.070 -0.665 0.000 2.519 17 H HA 0.610 5.160 4.556 -0.011 0.000 0.316 17 H C -0.946 174.193 175.328 -0.315 0.000 1.065 17 H CA -0.956 54.884 56.048 -0.346 0.000 1.264 17 H CB 2.048 31.700 29.762 -0.183 0.000 1.413 17 H HN 0.352 nan 8.280 nan 0.000 0.465 18 V N 5.050 124.929 119.914 -0.058 0.000 2.417 18 V HA 0.129 4.243 4.120 -0.011 0.000 0.291 18 V C -0.395 175.699 176.094 -0.001 0.000 1.024 18 V CA -0.746 61.517 62.300 -0.061 0.000 0.861 18 V CB 1.590 33.356 31.823 -0.095 0.000 0.985 18 V HN 0.447 nan 8.190 nan 0.000 0.436 19 L N 4.048 125.278 121.223 0.011 0.000 2.282 19 L HA 0.537 4.871 4.340 -0.011 0.000 0.288 19 L C 0.036 176.925 176.870 0.033 0.000 1.033 19 L CA 0.194 55.049 54.840 0.025 0.000 0.807 19 L CB 1.370 43.446 42.059 0.028 0.000 1.209 19 L HN 0.639 nan 8.230 nan 0.000 0.423 20 D N 3.836 124.256 120.400 0.035 0.000 2.365 20 D HA 0.071 4.704 4.640 -0.011 0.000 0.237 20 D C 0.633 176.950 176.300 0.028 0.000 1.190 20 D CA 0.107 54.127 54.000 0.034 0.000 0.867 20 D CB 1.118 41.938 40.800 0.032 0.000 1.050 20 D HN 0.707 nan 8.370 nan 0.000 0.491 21 Q N 2.388 122.204 119.800 0.027 0.000 2.135 21 Q HA -0.201 4.132 4.340 -0.011 0.000 0.204 21 Q C 0.755 176.767 176.000 0.020 0.000 0.981 21 Q CA 1.339 57.156 55.803 0.023 0.000 0.856 21 Q CB -0.040 28.711 28.738 0.022 0.000 0.902 21 Q HN 0.498 nan 8.270 nan 0.000 0.425 22 N N -0.963 117.748 118.700 0.018 0.000 2.346 22 N HA 0.004 4.737 4.740 -0.011 0.000 0.225 22 N C 0.148 175.667 175.510 0.015 0.000 1.144 22 N CA 0.510 53.570 53.050 0.015 0.000 0.837 22 N CB 0.745 39.239 38.487 0.012 0.000 1.069 22 N HN 0.084 nan 8.380 nan 0.000 0.487 23 S N -2.413 113.298 115.700 0.019 0.000 2.583 23 S HA 0.123 4.586 4.470 -0.011 0.000 0.264 23 S C 0.213 174.828 174.600 0.024 0.000 1.008 23 S CA -0.438 57.773 58.200 0.019 0.000 1.435 23 S CB -0.339 62.872 63.200 0.018 0.000 1.236 23 S HN 0.068 nan 8.310 nan 0.000 0.669 24 N N 0.767 119.482 118.700 0.026 0.000 2.713 24 N HA -0.118 4.616 4.740 -0.011 0.000 0.251 24 N C -0.530 175.001 175.510 0.035 0.000 1.117 24 N CA 0.985 54.053 53.050 0.030 0.000 0.770 24 N CB -1.771 36.733 38.487 0.029 0.000 1.137 24 N HN 0.560 nan 8.380 nan 0.000 0.566 25 V N 0.544 120.479 119.914 0.035 0.000 2.397 25 V HA 0.211 4.324 4.120 -0.011 0.000 0.262 25 V C 0.751 176.871 176.094 0.044 0.000 1.047 25 V CA -0.154 62.173 62.300 0.044 0.000 1.003 25 V CB 1.272 33.119 31.823 0.040 0.000 1.037 25 V HN 0.265 nan 8.190 nan 0.000 0.480 26 S N 6.640 122.366 115.700 0.044 0.000 2.429 26 S HA 0.680 5.144 4.470 -0.011 0.000 0.302 26 S C -0.084 174.541 174.600 0.041 0.000 1.115 26 S CA -0.831 57.384 58.200 0.025 0.000 1.095 26 S CB 0.272 63.469 63.200 -0.005 0.000 0.987 26 S HN 0.913 nan 8.310 nan 0.000 0.474 27 R N 1.957 122.487 120.500 0.050 0.000 2.888 27 R HA 0.798 5.131 4.340 -0.011 0.000 0.264 27 R C -1.499 174.864 176.300 0.106 0.000 1.045 27 R CA -0.944 55.218 56.100 0.102 0.000 0.962 27 R CB 1.119 31.489 30.300 0.116 0.000 1.210 27 R HN 0.388 nan 8.270 nan 0.000 0.479 28 V N 1.139 121.130 119.914 0.128 0.000 2.483 28 V HA 0.367 4.480 4.120 -0.011 0.000 0.295 28 V C -0.887 175.203 176.094 -0.006 0.000 1.035 28 V CA -0.525 61.842 62.300 0.112 0.000 0.896 28 V CB 1.660 33.471 31.823 -0.019 0.000 0.986 28 V HN 0.763 nan 8.190 nan 0.000 0.447 29 E N 4.439 124.595 120.200 -0.074 0.000 2.158 29 E HA 0.364 4.708 4.350 -0.011 0.000 0.271 29 E C -0.963 175.597 176.600 -0.066 0.000 0.911 29 E CA -0.269 56.045 56.400 -0.142 0.000 0.767 29 E CB 2.060 31.506 29.700 -0.422 0.000 1.120 29 E HN 0.500 nan 8.360 nan 0.000 0.405 30 V N 2.586 122.484 119.914 -0.027 0.000 2.532 30 V HA 0.688 4.801 4.120 -0.011 0.000 0.295 30 V C 0.369 176.467 176.094 0.008 0.000 1.041 30 V CA -0.209 62.096 62.300 0.007 0.000 0.926 30 V CB 1.573 33.395 31.823 -0.000 0.000 0.992 30 V HN 0.702 nan 8.190 nan 0.000 0.457 31 G N 5.761 114.573 108.800 0.019 0.000 2.535 31 G HA2 0.633 4.587 3.960 -0.011 0.000 0.303 31 G HA3 0.633 4.587 3.960 -0.011 0.000 0.303 31 G C -2.754 172.112 174.900 -0.056 0.000 1.237 31 G CA -1.230 43.869 45.100 -0.002 0.000 0.986 31 G HN 0.673 nan 8.290 nan 0.000 0.494 32 P HA 0.340 nan 4.420 nan 0.000 0.291 32 P C -1.028 176.261 177.300 -0.018 0.000 1.340 32 P CA -0.353 62.720 63.100 -0.045 0.000 0.799 32 P CB 0.763 32.423 31.700 -0.066 0.000 0.917 33 K N 0.134 120.537 120.400 0.005 0.000 2.551 33 K HA 0.529 4.842 4.320 -0.011 0.000 0.269 33 K C -1.163 175.466 176.600 0.047 0.000 0.949 33 K CA -0.753 55.551 56.287 0.027 0.000 0.849 33 K CB 0.644 33.172 32.500 0.047 0.000 1.411 33 K HN -0.012 nan 8.250 nan 0.000 0.432 34 T N 2.682 117.260 114.554 0.041 0.000 2.776 34 T HA 0.066 4.409 4.350 -0.011 0.000 0.292 34 T C -0.990 173.754 174.700 0.073 0.000 0.921 34 T CA -0.153 61.972 62.100 0.042 0.000 1.038 34 T CB -0.608 68.265 68.868 0.008 0.000 0.910 34 T HN 0.413 nan 8.240 nan 0.000 0.536 35 Y N 4.017 124.303 120.300 -0.024 0.000 2.319 35 Y HA 0.469 5.013 4.550 -0.010 0.000 0.328 35 Y C -0.415 175.472 175.900 -0.021 0.000 1.133 35 Y CA -1.321 56.766 58.100 -0.021 0.000 1.265 35 Y CB 0.383 38.829 38.460 -0.023 0.000 1.218 35 Y HN 0.472 nan 8.280 nan 0.000 0.508 36 I N 6.848 127.004 120.570 -0.691 0.000 2.330 36 I HA 0.342 4.506 4.170 -0.011 0.000 0.289 36 I C -0.098 175.577 176.117 -0.737 0.000 1.001 36 I CA -0.457 60.538 61.300 -0.508 0.000 1.193 36 I CB 1.187 39.005 38.000 -0.303 0.000 1.345 36 I HN 0.512 nan 8.210 nan 0.000 0.461 37 R N 5.093 125.392 120.500 -0.335 0.000 2.438 37 R HA 0.272 4.606 4.340 -0.011 0.000 0.287 37 R C -0.378 175.863 176.300 -0.100 0.000 1.077 37 R CA -0.470 55.559 56.100 -0.117 0.000 1.034 37 R CB 0.686 31.023 30.300 0.061 0.000 0.993 37 R HN 0.518 nan 8.270 nan 0.000 0.459 38 Q N 1.633 121.404 119.800 -0.048 0.000 2.169 38 Q HA 0.051 4.385 4.340 -0.011 0.000 0.234 38 Q C 0.471 176.468 176.000 -0.006 0.000 0.980 38 Q CA -0.198 55.584 55.803 -0.035 0.000 0.941 38 Q CB 1.161 29.885 28.738 -0.024 0.000 1.199 38 Q HN 0.766 nan 8.270 nan 0.000 0.496 39 D N -0.470 119.925 120.400 -0.009 0.000 2.219 39 D HA -0.172 4.461 4.640 -0.011 0.000 0.205 39 D C 0.909 177.213 176.300 0.007 0.000 0.970 39 D CA 1.168 55.168 54.000 -0.002 0.000 0.851 39 D CB -0.080 40.716 40.800 -0.005 0.000 0.943 39 D HN 0.519 nan 8.370 nan 0.000 0.488 40 N N 0.268 118.974 118.700 0.011 0.000 2.398 40 N HA -0.044 4.689 4.740 -0.011 0.000 0.188 40 N C -0.167 175.359 175.510 0.027 0.000 1.122 40 N CA 0.100 53.160 53.050 0.016 0.000 0.866 40 N CB 0.073 38.568 38.487 0.014 0.000 0.970 40 N HN 0.318 nan 8.380 nan 0.000 0.462 41 E N 0.257 120.478 120.200 0.035 0.000 2.222 41 E HA 0.469 4.813 4.350 -0.011 0.000 0.267 41 E C -0.833 175.795 176.600 0.047 0.000 0.963 41 E CA -0.804 55.628 56.400 0.053 0.000 0.837 41 E CB 2.215 31.970 29.700 0.093 0.000 1.183 41 E HN 0.049 nan 8.360 nan 0.000 0.403 42 R N 1.240 121.766 120.500 0.044 0.000 2.522 42 R HA 0.300 4.633 4.340 -0.011 0.000 0.283 42 R C -1.734 174.573 176.300 0.012 0.000 1.074 42 R CA -0.510 55.608 56.100 0.031 0.000 0.925 42 R CB 1.498 31.813 30.300 0.025 0.000 1.205 42 R HN 0.308 nan 8.270 nan 0.000 0.436 43 V N 6.400 126.314 119.914 -0.000 0.000 2.455 43 V HA 0.081 4.195 4.120 -0.011 0.000 0.273 43 V C 1.048 177.096 176.094 -0.076 0.000 1.045 43 V CA -0.257 62.005 62.300 -0.063 0.000 0.976 43 V CB 1.255 33.045 31.823 -0.055 0.000 0.993 43 V HN 0.778 nan 8.190 nan 0.000 0.475 44 L N 5.697 126.829 121.223 -0.152 0.000 2.072 44 L HA 0.168 4.501 4.340 -0.011 0.000 0.205 44 L C 0.401 177.304 176.870 0.054 0.000 1.079 44 L CA 1.681 56.493 54.840 -0.046 0.000 0.752 44 L CB -0.485 41.579 42.059 0.009 0.000 0.906 44 L HN 0.771 nan 8.230 nan 0.000 0.436 45 F N -3.863 116.081 119.950 -0.011 0.000 2.686 45 F HA 0.764 5.285 4.527 -0.010 0.000 0.311 45 F C -0.122 175.631 175.800 -0.077 0.000 1.128 45 F CA -1.945 56.028 58.000 -0.045 0.000 0.946 45 F CB 0.304 39.266 39.000 -0.063 0.000 1.336 45 F HN -0.232 nan 8.300 nan 0.000 0.457 46 A N 1.183 124.106 122.820 0.171 0.000 2.425 46 A HA 0.585 4.898 4.320 -0.011 0.000 0.242 46 A C -2.567 175.075 177.584 0.096 0.000 1.077 46 A CA -1.409 50.669 52.037 0.069 0.000 0.781 46 A CB -0.784 18.243 19.000 0.045 0.000 1.020 46 A HN 0.585 nan 8.150 nan 0.000 0.494 47 P HA 0.156 nan 4.420 nan 0.000 0.256 47 P C -0.337 177.010 177.300 0.078 0.000 1.173 47 P CA 0.361 63.461 63.100 0.001 0.000 0.768 47 P CB 0.086 31.765 31.700 -0.036 0.000 0.758 48 V N 1.980 121.855 119.914 -0.066 0.000 2.732 48 V HA 0.523 4.636 4.120 -0.011 0.000 0.310 48 V C 0.402 176.359 176.094 -0.228 0.000 1.053 48 V CA -1.255 60.960 62.300 -0.141 0.000 0.957 48 V CB 1.698 33.312 31.823 -0.348 0.000 1.018 48 V HN 0.288 nan 8.190 nan 0.000 0.452 49 R N 2.659 122.999 120.500 -0.267 0.000 2.590 49 R HA 0.351 4.685 4.340 -0.011 0.000 0.274 49 R C 0.006 176.203 176.300 -0.172 0.000 1.061 49 R CA -0.147 55.671 56.100 -0.471 0.000 1.081 49 R CB 0.406 30.520 30.300 -0.311 0.000 0.984 49 R HN 0.708 nan 8.270 nan 0.000 0.448 50 M N 1.464 120.992 119.600 -0.121 0.000 2.232 50 M HA 0.044 4.517 4.480 -0.011 0.000 0.321 50 M C 0.055 176.217 176.300 -0.230 0.000 1.101 50 M CA -0.112 55.167 55.300 -0.035 0.000 1.181 50 M CB 0.893 33.459 32.600 -0.058 0.000 1.432 50 M HN 0.254 nan 8.290 nan 0.000 0.457 51 V N 2.583 122.235 119.914 -0.436 0.000 2.364 51 V HA 0.045 4.158 4.120 -0.011 0.000 0.252 51 V C 0.094 175.760 176.094 -0.713 0.000 1.075 51 V CA 0.031 61.981 62.300 -0.583 0.000 1.033 51 V CB -0.654 30.754 31.823 -0.692 0.000 1.116 51 V HN 0.792 nan 8.190 nan 0.000 0.488 52 T N 4.958 119.280 114.554 -0.386 0.000 2.743 52 T HA 0.394 4.738 4.350 -0.011 0.000 0.293 52 T C 0.030 174.618 174.700 -0.186 0.000 0.945 52 T CA -0.294 61.637 62.100 -0.282 0.000 1.030 52 T CB 1.275 69.996 68.868 -0.245 0.000 0.912 52 T HN 0.321 nan 8.240 nan 0.000 0.483 53 V N 7.626 127.493 119.914 -0.077 0.000 2.311 53 V HA 0.307 4.421 4.120 -0.011 0.000 0.275 53 V C -1.781 174.309 176.094 -0.006 0.000 1.022 53 V CA -1.931 60.374 62.300 0.008 0.000 0.830 53 V CB 0.642 32.561 31.823 0.160 0.000 1.012 53 V HN 0.725 nan 8.190 nan 0.000 0.452 54 P HA 0.322 nan 4.420 nan 0.000 0.274 54 P C -2.771 174.575 177.300 0.077 0.000 1.246 54 P CA -1.879 61.180 63.100 -0.068 0.000 0.795 54 P CB 0.094 31.652 31.700 -0.236 0.000 1.006 55 P HA 0.088 nan 4.420 nan 0.000 0.267 55 P C 0.136 177.586 177.300 0.251 0.000 1.200 55 P CA 0.347 63.528 63.100 0.135 0.000 0.772 55 P CB 0.049 31.799 31.700 0.084 0.000 0.855 56 R N -1.745 118.851 120.500 0.161 0.000 3.963 56 R HA -0.191 4.143 4.340 -0.011 0.000 0.394 56 R C -0.261 175.991 176.300 -0.081 0.000 1.131 56 R CA 0.886 57.023 56.100 0.062 0.000 1.059 56 R CB -2.451 27.862 30.300 0.021 0.000 1.614 56 R HN 0.699 nan 8.270 nan 0.000 0.546 57 H N -1.514 117.607 119.070 0.086 0.000 2.894 57 H HA 0.649 5.199 4.556 -0.010 0.000 0.368 57 H C -0.547 174.882 175.328 0.168 0.000 1.181 57 H CA -0.347 55.755 56.048 0.090 0.000 1.146 57 H CB 1.231 30.999 29.762 0.010 0.000 1.839 57 H HN 0.185 nan 8.280 nan 0.000 0.557 58 Y N -1.223 119.152 120.300 0.125 0.000 2.655 58 Y HA 0.695 5.238 4.550 -0.012 0.000 0.336 58 Y C -1.229 174.720 175.900 0.082 0.000 1.154 58 Y CA -1.514 56.631 58.100 0.074 0.000 1.055 58 Y CB 0.921 39.387 38.460 0.010 0.000 1.295 58 Y HN 0.953 nan 8.280 nan 0.000 0.465 59 C N 1.410 120.806 119.300 0.159 0.000 3.086 59 C HA 0.840 5.293 4.460 -0.011 0.000 0.311 59 C C -1.489 173.602 174.990 0.168 0.000 1.260 59 C CA -0.867 58.193 59.018 0.069 0.000 1.426 59 C CB 1.184 28.977 27.740 0.089 0.000 1.826 59 C HN 0.836 nan 8.230 nan 0.000 0.474 60 I N 2.768 123.409 120.570 0.118 0.000 2.354 60 I HA 0.497 4.660 4.170 -0.011 0.000 0.292 60 I C -0.180 175.983 176.117 0.077 0.000 0.989 60 I CA -0.568 60.795 61.300 0.104 0.000 1.188 60 I CB 1.327 39.387 38.000 0.100 0.000 1.342 60 I HN 0.616 nan 8.210 nan 0.000 0.457 61 V N 5.597 125.546 119.914 0.059 0.000 2.347 61 V HA 0.565 4.678 4.120 -0.011 0.000 0.280 61 V C 0.710 176.820 176.094 0.027 0.000 1.021 61 V CA -0.755 61.578 62.300 0.055 0.000 0.847 61 V CB 1.386 33.239 31.823 0.051 0.000 0.990 61 V HN 0.885 nan 8.190 nan 0.000 0.444 62 A N 4.153 126.993 122.820 0.033 0.000 2.388 62 A HA 0.536 4.850 4.320 -0.011 0.000 0.257 62 A C 0.736 178.321 177.584 0.001 0.000 1.095 62 A CA -0.284 51.765 52.037 0.019 0.000 0.791 62 A CB -0.378 18.639 19.000 0.029 0.000 1.029 62 A HN 1.105 nan 8.150 nan 0.000 0.489 63 N N -0.479 118.208 118.700 -0.021 0.000 2.688 63 N HA -0.119 4.615 4.740 -0.011 0.000 0.258 63 N C -2.694 172.753 175.510 -0.105 0.000 1.016 63 N CA 1.259 54.261 53.050 -0.079 0.000 0.747 63 N CB -1.504 36.926 38.487 -0.095 0.000 0.895 63 N HN 0.581 nan 8.380 nan 0.000 0.543 64 P HA 0.090 nan 4.420 nan 0.000 0.272 64 P C 0.154 177.357 177.300 -0.161 0.000 1.230 64 P CA -0.445 62.592 63.100 -0.105 0.000 0.788 64 P CB 0.629 32.271 31.700 -0.097 0.000 0.949 65 V N -0.515 119.278 119.914 -0.202 0.000 2.655 65 V HA 0.139 4.252 4.120 -0.011 0.000 0.300 65 V C 0.409 176.346 176.094 -0.260 0.000 1.044 65 V CA -0.225 61.895 62.300 -0.299 0.000 1.095 65 V CB -0.598 30.912 31.823 -0.521 0.000 0.952 65 V HN 0.431 nan 8.190 nan 0.000 0.485 66 S N 5.919 121.471 115.700 -0.247 0.000 2.488 66 S HA 0.490 4.953 4.470 -0.011 0.000 0.278 66 S C 0.214 174.682 174.600 -0.220 0.000 1.259 66 S CA -0.620 57.464 58.200 -0.193 0.000 1.061 66 S CB 0.068 63.177 63.200 -0.151 0.000 0.910 66 S HN 0.967 nan 8.310 nan 0.000 0.491 67 R N 1.350 121.746 120.500 -0.174 0.000 2.750 67 R HA 0.595 4.929 4.340 -0.011 0.000 0.281 67 R C -0.981 175.255 176.300 -0.108 0.000 0.972 67 R CA -1.067 54.936 56.100 -0.162 0.000 0.912 67 R CB 0.911 31.113 30.300 -0.165 0.000 1.187 67 R HN 0.473 nan 8.270 nan 0.000 0.464 68 D N 2.371 122.718 120.400 -0.090 0.000 2.376 68 D HA 0.119 4.753 4.640 -0.011 0.000 0.281 68 D C 1.012 177.284 176.300 -0.047 0.000 1.215 68 D CA -0.234 53.732 54.000 -0.057 0.000 1.062 68 D CB -0.062 40.714 40.800 -0.041 0.000 1.124 68 D HN 0.519 nan 8.370 nan 0.000 0.550 69 A N -1.378 121.424 122.820 -0.031 0.000 2.066 69 A HA -0.125 4.189 4.320 -0.011 0.000 0.218 69 A C 1.826 179.396 177.584 -0.023 0.000 1.157 69 A CA 0.904 52.926 52.037 -0.025 0.000 0.670 69 A CB -0.544 18.446 19.000 -0.017 0.000 0.804 69 A HN 0.423 nan 8.150 nan 0.000 0.453 70 Q N -0.520 119.267 119.800 -0.021 0.000 2.365 70 Q HA 0.108 4.442 4.340 -0.011 0.000 0.203 70 Q C 0.462 176.448 176.000 -0.023 0.000 0.929 70 Q CA 0.671 56.465 55.803 -0.015 0.000 0.948 70 Q CB 0.099 28.835 28.738 -0.004 0.000 1.043 70 Q HN 0.634 nan 8.270 nan 0.000 0.505 71 S N -0.508 115.168 115.700 -0.040 0.000 2.868 71 S HA -0.153 4.310 4.470 -0.011 0.000 0.270 71 S C 0.456 175.012 174.600 -0.072 0.000 1.300 71 S CA 1.034 59.200 58.200 -0.057 0.000 1.362 71 S CB -1.076 62.098 63.200 -0.044 0.000 1.685 71 S HN 0.410 nan 8.310 nan 0.000 0.682 72 S N 1.372 117.037 115.700 -0.057 0.000 2.562 72 S HA 0.342 4.806 4.470 -0.011 0.000 0.281 72 S C 0.600 175.106 174.600 -0.156 0.000 1.333 72 S CA -0.469 57.693 58.200 -0.064 0.000 1.052 72 S CB 0.987 64.182 63.200 -0.008 0.000 0.884 72 S HN 0.338 nan 8.310 nan 0.000 0.506 73 V N 4.686 124.447 119.914 -0.254 0.000 2.529 73 V HA 0.067 4.180 4.120 -0.011 0.000 0.292 73 V C 0.409 176.122 176.094 -0.634 0.000 1.028 73 V CA -0.078 61.926 62.300 -0.493 0.000 1.074 73 V CB -0.328 31.066 31.823 -0.715 0.000 0.958 73 V HN 0.626 nan 8.190 nan 0.000 0.481 74 L N 5.510 126.443 121.223 -0.483 0.000 2.417 74 L HA 0.420 4.754 4.340 -0.011 0.000 0.268 74 L C -0.267 176.295 176.870 -0.514 0.000 1.158 74 L CA 0.240 54.865 54.840 -0.358 0.000 0.819 74 L CB 0.436 42.389 42.059 -0.175 0.000 1.112 74 L HN 0.455 nan 8.230 nan 0.000 0.458 75 F N -0.033 119.895 119.950 -0.037 0.000 2.523 75 F HA 0.347 4.868 4.527 -0.010 0.000 0.329 75 F C 0.575 176.368 175.800 -0.012 0.000 1.061 75 F CA -0.703 57.283 58.000 -0.022 0.000 0.967 75 F CB 1.005 40.002 39.000 -0.006 0.000 1.218 75 F HN 0.404 nan 8.300 nan 0.000 0.480 76 D N 0.034 120.556 120.400 0.202 0.000 2.447 76 D HA 0.124 4.757 4.640 -0.011 0.000 0.265 76 D C 1.321 177.683 176.300 0.102 0.000 1.250 76 D CA 0.044 54.112 54.000 0.114 0.000 1.046 76 D CB 1.513 42.368 40.800 0.091 0.000 1.095 76 D HN 0.347 nan 8.370 nan 0.000 0.555 77 V N -1.188 118.765 119.914 0.065 0.000 2.913 77 V HA -0.103 4.010 4.120 -0.011 0.000 0.260 77 V C 1.708 177.825 176.094 0.037 0.000 1.098 77 V CA 2.108 64.436 62.300 0.046 0.000 1.121 77 V CB -1.254 30.588 31.823 0.033 0.000 0.714 77 V HN 0.632 nan 8.190 nan 0.000 0.487 78 T N -3.799 110.782 114.554 0.046 0.000 3.014 78 T HA 0.513 4.856 4.350 -0.011 0.000 0.250 78 T C 1.610 176.328 174.700 0.031 0.000 1.060 78 T CA 0.878 62.999 62.100 0.034 0.000 1.040 78 T CB 0.676 69.567 68.868 0.037 0.000 0.971 78 T HN 1.428 nan 8.240 nan 0.000 0.497 79 G N 0.759 109.594 108.800 0.058 0.000 2.192 79 G HA2 -0.187 3.767 3.960 -0.011 0.000 0.193 79 G HA3 -0.187 3.767 3.960 -0.011 0.000 0.193 79 G C -0.140 174.865 174.900 0.175 0.000 0.999 79 G CA -0.109 45.015 45.100 0.040 0.000 0.659 79 G HN 0.776 nan 8.290 nan 0.000 0.503 80 Q N 1.323 121.226 119.800 0.171 0.000 2.314 80 Q HA 0.515 4.849 4.340 -0.011 0.000 0.258 80 Q C 0.896 177.020 176.000 0.208 0.000 0.954 80 Q CA -0.005 55.902 55.803 0.172 0.000 0.890 80 Q CB 1.374 30.174 28.738 0.102 0.000 1.210 80 Q HN 1.073 nan 8.270 nan 0.000 0.410 81 V N 2.882 122.894 119.914 0.163 0.000 2.425 81 V HA 0.261 4.375 4.120 -0.011 0.000 0.276 81 V C 0.063 176.104 176.094 -0.088 0.000 1.017 81 V CA -0.305 61.970 62.300 -0.043 0.000 1.062 81 V CB -0.172 31.602 31.823 -0.083 0.000 0.997 81 V HN 0.690 nan 8.190 nan 0.000 0.476 82 R N 4.532 124.955 120.500 -0.129 0.000 2.438 82 R HA 0.645 4.978 4.340 -0.011 0.000 0.287 82 R C -0.687 175.510 176.300 -0.171 0.000 1.077 82 R CA -0.374 55.669 56.100 -0.095 0.000 1.034 82 R CB 0.795 31.057 30.300 -0.064 0.000 0.993 82 R HN 0.725 nan 8.270 nan 0.000 0.459 83 L N 2.758 123.865 121.223 -0.193 0.000 2.346 83 L HA 0.478 4.811 4.340 -0.011 0.000 0.274 83 L C 0.310 176.993 176.870 -0.311 0.000 1.007 83 L CA -0.836 53.812 54.840 -0.320 0.000 0.818 83 L CB 1.894 43.664 42.059 -0.483 0.000 1.284 83 L HN 0.378 nan 8.230 nan 0.000 0.424 84 R N 1.495 121.864 120.500 -0.218 0.000 2.609 84 R HA 0.172 4.506 4.340 -0.011 0.000 0.271 84 R C -0.584 175.644 176.300 -0.120 0.000 1.403 84 R CA -0.412 55.617 56.100 -0.119 0.000 1.138 84 R CB -0.442 29.806 30.300 -0.086 0.000 1.142 84 R HN 0.518 nan 8.270 nan 0.000 0.559 85 H N 1.015 120.073 119.070 -0.019 0.000 2.852 85 H HA 0.061 4.611 4.556 -0.011 0.000 0.362 85 H C 1.400 176.725 175.328 -0.006 0.000 1.122 85 H CA 1.222 57.264 56.048 -0.009 0.000 1.419 85 H CB 0.930 30.689 29.762 -0.005 0.000 1.401 85 H HN 0.724 nan 8.280 nan 0.000 0.609 86 A N 1.516 124.411 122.820 0.125 0.000 1.470 86 A HA -0.293 4.021 4.320 -0.011 0.000 0.224 86 A C 1.101 178.706 177.584 0.035 0.000 0.453 86 A CA 1.389 53.468 52.037 0.070 0.000 1.102 86 A CB -2.230 16.808 19.000 0.062 0.000 1.462 86 A HN 0.879 nan 8.150 nan 0.000 0.719 87 D N 1.390 121.803 120.400 0.022 0.000 2.384 87 D HA 0.481 5.115 4.640 -0.011 0.000 0.244 87 D C 0.206 176.503 176.300 -0.005 0.000 1.251 87 D CA 0.469 54.472 54.000 0.005 0.000 0.961 87 D CB 0.425 41.223 40.800 -0.002 0.000 1.116 87 D HN 0.777 nan 8.370 nan 0.000 0.484 88 Q N -1.081 118.713 119.800 -0.009 0.000 2.458 88 Q HA 0.474 4.808 4.340 -0.011 0.000 0.282 88 Q C -0.910 175.076 176.000 -0.024 0.000 1.106 88 Q CA -0.850 54.947 55.803 -0.010 0.000 0.814 88 Q CB 2.524 31.265 28.738 0.004 0.000 1.425 88 Q HN 0.559 nan 8.270 nan 0.000 0.437 89 E N 1.346 121.532 120.200 -0.024 0.000 2.292 89 E HA 0.405 4.749 4.350 -0.011 0.000 0.272 89 E C -1.397 175.190 176.600 -0.023 0.000 0.881 89 E CA -0.529 55.846 56.400 -0.042 0.000 0.754 89 E CB 1.414 31.073 29.700 -0.068 0.000 1.201 89 E HN 0.503 nan 8.360 nan 0.000 0.425 90 I N 3.879 124.428 120.570 -0.034 0.000 2.331 90 I HA 0.398 4.561 4.170 -0.011 0.000 0.292 90 I C 0.110 176.214 176.117 -0.022 0.000 0.998 90 I CA -0.466 60.832 61.300 -0.004 0.000 1.267 90 I CB 1.115 39.081 38.000 -0.056 0.000 1.386 90 I HN 0.284 nan 8.210 nan 0.000 0.476 91 R N 6.201 126.718 120.500 0.028 0.000 2.534 91 R HA 0.681 5.014 4.340 -0.011 0.000 0.301 91 R C -0.736 175.616 176.300 0.087 0.000 0.961 91 R CA -0.707 55.389 56.100 -0.007 0.000 0.871 91 R CB 2.100 32.333 30.300 -0.111 0.000 1.170 91 R HN 0.529 nan 8.270 nan 0.000 0.446 92 L N 1.090 122.345 121.223 0.054 0.000 2.805 92 L HA 0.576 4.910 4.340 -0.011 0.000 0.242 92 L C 0.485 177.422 176.870 0.112 0.000 1.180 92 L CA -1.133 53.762 54.840 0.092 0.000 1.001 92 L CB 0.382 42.461 42.059 0.033 0.000 1.864 92 L HN 0.620 nan 8.230 nan 0.000 0.551 93 A N 0.964 123.845 122.820 0.101 0.000 2.540 93 A HA 0.202 4.516 4.320 -0.011 0.000 0.264 93 A C -0.271 177.364 177.584 0.084 0.000 1.080 93 A CA 0.673 52.768 52.037 0.096 0.000 0.776 93 A CB -0.349 18.699 19.000 0.079 0.000 1.011 93 A HN 0.605 nan 8.150 nan 0.000 0.514 94 Q N 1.713 121.580 119.800 0.112 0.000 2.534 94 Q HA 0.283 4.617 4.340 -0.011 0.000 0.290 94 Q C -1.572 174.510 176.000 0.137 0.000 0.991 94 Q CA -0.931 54.946 55.803 0.124 0.000 0.783 94 Q CB 1.574 30.402 28.738 0.150 0.000 1.470 94 Q HN 0.713 nan 8.270 nan 0.000 0.406 95 D N 3.093 123.571 120.400 0.130 0.000 2.488 95 D HA 0.135 4.768 4.640 -0.011 0.000 0.238 95 D C -2.332 174.079 176.300 0.184 0.000 1.138 95 D CA -0.526 53.551 54.000 0.129 0.000 0.873 95 D CB 0.504 41.386 40.800 0.137 0.000 1.183 95 D HN 0.188 nan 8.370 nan 0.000 0.458 96 P HA 0.003 nan 4.420 nan 0.000 0.260 96 P C -0.735 176.621 177.300 0.094 0.000 1.172 96 P CA 0.335 63.426 63.100 -0.015 0.000 0.760 96 P CB -0.059 31.609 31.700 -0.053 0.000 0.773 97 F N 3.872 123.823 119.950 0.003 0.000 2.508 97 F HA 0.804 5.324 4.527 -0.011 0.000 0.325 97 F C -2.670 173.034 175.800 -0.161 0.000 1.090 97 F CA -3.492 54.484 58.000 -0.041 0.000 0.945 97 F CB 1.000 39.990 39.000 -0.017 0.000 1.156 97 F HN 0.110 nan 8.300 nan 0.000 0.463 98 P HA 0.311 nan 4.420 nan 0.000 0.276 98 P C -1.008 175.944 177.300 -0.581 0.000 1.252 98 P CA -0.408 62.225 63.100 -0.778 0.000 0.802 98 P CB 1.790 33.015 31.700 -0.791 0.000 1.035 99 L N 1.717 122.404 121.223 -0.893 0.000 2.292 99 L HA 0.330 4.663 4.340 -0.011 0.000 0.284 99 L C 0.374 177.254 176.870 0.016 0.000 1.065 99 L CA -0.809 53.935 54.840 -0.158 0.000 0.806 99 L CB 0.172 42.294 42.059 0.105 0.000 1.175 99 L HN 0.339 nan 8.230 nan 0.000 0.431 100 Y N 3.148 123.518 120.300 0.116 0.000 2.301 100 Y HA 0.203 4.746 4.550 -0.011 0.000 0.328 100 Y C -1.776 174.127 175.900 0.005 0.000 1.242 100 Y CA -2.068 56.094 58.100 0.104 0.000 1.323 100 Y CB 0.324 38.779 38.460 -0.007 0.000 1.266 100 Y HN 0.409 nan 8.280 nan 0.000 0.527 101 P HA 0.060 nan 4.420 nan 0.000 0.259 101 P C 0.530 177.804 177.300 -0.044 0.000 1.211 101 P CA 1.564 64.478 63.100 -0.312 0.000 0.810 101 P CB 0.093 31.610 31.700 -0.305 0.000 0.815 102 G N 3.042 111.850 108.800 0.015 0.000 3.031 102 G HA2 -0.139 3.814 3.960 -0.011 0.000 0.198 102 G HA3 -0.139 3.814 3.960 -0.011 0.000 0.198 102 G C -0.118 174.805 174.900 0.039 0.000 1.242 102 G CA -0.325 44.792 45.100 0.027 0.000 0.878 102 G HN 0.592 nan 8.290 nan 0.000 0.493 103 E N 1.882 122.117 120.200 0.058 0.000 2.338 103 E HA 0.531 4.875 4.350 -0.011 0.000 0.272 103 E C -0.070 176.596 176.600 0.110 0.000 1.029 103 E CA -0.342 56.097 56.400 0.065 0.000 0.872 103 E CB 1.216 30.959 29.700 0.071 0.000 1.015 103 E HN 0.953 nan 8.360 nan 0.000 0.417 104 L N 0.334 121.607 121.223 0.085 0.000 2.371 104 L HA 0.468 4.802 4.340 -0.011 0.000 0.262 104 L C -0.822 176.095 176.870 0.077 0.000 1.006 104 L CA -1.526 53.367 54.840 0.088 0.000 0.818 104 L CB 1.034 43.135 42.059 0.069 0.000 1.354 104 L HN 0.530 nan 8.230 nan 0.000 0.415 105 L N 2.133 123.399 121.223 0.072 0.000 2.536 105 L HA 0.230 4.564 4.340 -0.011 0.000 0.282 105 L C 1.422 178.317 176.870 0.041 0.000 1.147 105 L CA 0.780 55.658 54.840 0.063 0.000 0.936 105 L CB -0.322 41.765 42.059 0.046 0.000 1.279 105 L HN 0.848 nan 8.230 nan 0.000 0.461 106 E N 3.430 123.657 120.200 0.044 0.000 2.107 106 E HA -0.098 4.246 4.350 -0.011 0.000 0.191 106 E C 0.175 176.790 176.600 0.025 0.000 0.982 106 E CA 0.835 57.255 56.400 0.034 0.000 0.809 106 E CB 0.373 30.095 29.700 0.037 0.000 0.756 106 E HN 0.584 nan 8.360 nan 0.000 0.459 107 K N 0.939 121.355 120.400 0.026 0.000 2.482 107 K HA 0.125 4.439 4.320 -0.011 0.000 0.251 107 K C -0.847 175.741 176.600 -0.020 0.000 0.936 107 K CA -0.695 55.593 56.287 0.001 0.000 0.791 107 K CB 1.616 34.121 32.500 0.008 0.000 1.213 107 K HN -0.197 nan 8.250 nan 0.000 0.428 108 D N 2.090 122.464 120.400 -0.043 0.000 2.393 108 D HA 0.147 4.781 4.640 -0.011 0.000 0.246 108 D C -0.025 176.217 176.300 -0.097 0.000 1.275 108 D CA -0.291 53.676 54.000 -0.054 0.000 0.979 108 D CB 0.648 41.417 40.800 -0.052 0.000 1.101 108 D HN 0.406 nan 8.370 nan 0.000 0.505 109 I N 0.938 121.457 120.570 -0.085 0.000 2.769 109 I HA -0.035 4.128 4.170 -0.011 0.000 0.285 109 I C 0.443 176.508 176.117 -0.088 0.000 1.173 109 I CA 1.124 62.373 61.300 -0.087 0.000 1.389 109 I CB -0.065 37.882 38.000 -0.087 0.000 1.404 109 I HN 0.037 nan 8.210 nan 0.000 0.544 110 T N 8.266 122.684 114.554 -0.226 0.000 2.824 110 T HA 0.406 4.749 4.350 -0.011 0.000 0.282 110 T C -2.539 172.015 174.700 -0.244 0.000 0.993 110 T CA -1.435 60.495 62.100 -0.284 0.000 0.967 110 T CB 1.722 70.261 68.868 -0.549 0.000 0.960 110 T HN 0.255 nan 8.240 nan 0.000 0.441 111 P HA 0.139 nan 4.420 nan 0.000 0.268 111 P C -0.232 177.045 177.300 -0.038 0.000 1.204 111 P CA -0.364 62.496 63.100 -0.400 0.000 0.768 111 P CB 0.600 32.107 31.700 -0.322 0.000 0.842 112 L N 2.180 123.414 121.223 0.018 0.000 2.485 112 L HA 0.035 4.369 4.340 -0.011 0.000 0.275 112 L C 1.481 178.408 176.870 0.095 0.000 1.207 112 L CA 0.179 55.111 54.840 0.154 0.000 0.855 112 L CB -0.191 41.903 42.059 0.059 0.000 1.114 112 L HN 0.432 nan 8.230 nan 0.000 0.485 113 Q N 2.231 122.113 119.800 0.136 0.000 2.271 113 Q HA 0.152 4.486 4.340 -0.011 0.000 0.273 113 Q C -0.753 175.330 176.000 0.138 0.000 1.051 113 Q CA -0.241 55.645 55.803 0.137 0.000 0.901 113 Q CB 1.228 30.073 28.738 0.179 0.000 1.174 113 Q HN 0.478 nan 8.270 nan 0.000 0.385 114 V N 6.067 126.039 119.914 0.096 0.000 2.383 114 V HA 0.295 4.409 4.120 -0.011 0.000 0.275 114 V C -0.574 175.575 176.094 0.093 0.000 1.036 114 V CA -0.500 61.858 62.300 0.096 0.000 0.889 114 V CB 1.406 33.262 31.823 0.055 0.000 0.985 114 V HN 0.608 nan 8.190 nan 0.000 0.459 115 V N 8.451 128.438 119.914 0.121 0.000 2.461 115 V HA 0.353 4.467 4.120 -0.011 0.000 0.275 115 V C 0.414 176.519 176.094 0.018 0.000 1.047 115 V CA -0.411 61.935 62.300 0.075 0.000 0.955 115 V CB 1.025 32.908 31.823 0.101 0.000 0.988 115 V HN 0.739 nan 8.190 nan 0.000 0.471 116 L N 7.277 128.501 121.223 0.001 0.000 2.439 116 L HA 0.395 4.728 4.340 -0.011 0.000 0.261 116 L C -1.889 174.960 176.870 -0.035 0.000 1.153 116 L CA -1.731 53.102 54.840 -0.012 0.000 0.808 116 L CB 0.805 42.859 42.059 -0.009 0.000 1.126 116 L HN 0.417 nan 8.230 nan 0.000 0.460 117 P HA 0.002 nan 4.420 nan 0.000 0.269 117 P C -0.514 176.760 177.300 -0.043 0.000 1.215 117 P CA 0.061 63.133 63.100 -0.045 0.000 0.780 117 P CB 0.442 32.122 31.700 -0.033 0.000 0.898 118 N N -2.065 116.603 118.700 -0.053 0.000 2.828 118 N HA -0.121 4.613 4.740 -0.011 0.000 0.248 118 N C -0.085 175.394 175.510 -0.052 0.000 1.044 118 N CA 1.702 54.723 53.050 -0.049 0.000 0.851 118 N CB -2.006 36.463 38.487 -0.031 0.000 1.136 118 N HN 0.707 nan 8.380 nan 0.000 0.572 119 T N -2.860 111.658 114.554 -0.060 0.000 2.900 119 T HA 0.874 5.217 4.350 -0.011 0.000 0.295 119 T C -0.400 174.255 174.700 -0.076 0.000 1.044 119 T CA -0.228 61.838 62.100 -0.057 0.000 0.995 119 T CB 3.050 71.895 68.868 -0.038 0.000 1.072 119 T HN 0.364 nan 8.240 nan 0.000 0.473 120 A N 1.842 124.619 122.820 -0.072 0.000 2.498 120 A HA 0.783 5.096 4.320 -0.011 0.000 0.298 120 A C -1.407 176.140 177.584 -0.062 0.000 1.075 120 A CA -0.893 51.097 52.037 -0.079 0.000 0.714 120 A CB 1.323 20.263 19.000 -0.101 0.000 1.299 120 A HN 0.734 nan 8.150 nan 0.000 0.407 121 L N 1.430 122.625 121.223 -0.047 0.000 2.289 121 L HA 0.348 4.681 4.340 -0.011 0.000 0.285 121 L C 0.276 177.048 176.870 -0.163 0.000 1.049 121 L CA 0.031 54.806 54.840 -0.109 0.000 0.804 121 L CB 0.905 42.846 42.059 -0.196 0.000 1.195 121 L HN 0.806 nan 8.230 nan 0.000 0.428 122 H N 4.039 122.966 119.070 -0.238 0.000 2.864 122 H HA 0.468 5.018 4.556 -0.010 0.000 0.281 122 H C -0.969 174.116 175.328 -0.405 0.000 1.093 122 H CA -0.187 55.690 56.048 -0.285 0.000 1.453 122 H CB 0.390 30.026 29.762 -0.209 0.000 1.462 122 H HN 0.437 nan 8.280 nan 0.000 0.480 123 L N 5.628 126.570 121.223 -0.470 0.000 2.333 123 L HA 0.415 4.748 4.340 -0.011 0.000 0.280 123 L C -0.410 175.967 176.870 -0.821 0.000 1.004 123 L CA -0.666 53.718 54.840 -0.760 0.000 0.820 123 L CB 1.710 43.030 42.059 -1.232 0.000 1.247 123 L HN 0.536 nan 8.230 nan 0.000 0.416 124 K N 2.397 122.532 120.400 -0.443 0.000 2.345 124 K HA 0.726 5.039 4.320 -0.011 0.000 0.255 124 K C -0.723 175.882 176.600 0.009 0.000 0.934 124 K CA -0.592 55.591 56.287 -0.174 0.000 0.801 124 K CB 2.023 34.504 32.500 -0.031 0.000 1.137 124 K HN 0.670 nan 8.250 nan 0.000 0.424 125 A N 4.996 127.999 122.820 0.306 0.000 2.404 125 A HA 0.235 4.548 4.320 -0.011 0.000 0.273 125 A C 0.680 178.419 177.584 0.260 0.000 1.144 125 A CA -0.292 52.022 52.037 0.463 0.000 0.806 125 A CB -0.010 19.386 19.000 0.661 0.000 1.080 125 A HN 0.912 nan 8.150 nan 0.000 0.509 126 L N 2.304 123.640 121.223 0.189 0.000 2.162 126 L HA 0.170 4.504 4.340 -0.011 0.000 0.205 126 L C 0.550 177.497 176.870 0.129 0.000 1.086 126 L CA 0.782 55.693 54.840 0.117 0.000 0.778 126 L CB -0.506 41.589 42.059 0.061 0.000 0.928 126 L HN 0.804 nan 8.230 nan 0.000 0.446 127 L N -5.608 115.718 121.223 0.173 0.000 2.403 127 L HA 0.614 4.947 4.340 -0.011 0.000 0.253 127 L C -1.441 175.593 176.870 0.273 0.000 1.045 127 L CA -1.235 53.707 54.840 0.170 0.000 0.845 127 L CB 1.127 43.252 42.059 0.110 0.000 1.447 127 L HN -0.320 nan 8.230 nan 0.000 0.411 128 D N 1.778 122.292 120.400 0.190 0.000 2.425 128 D HA 0.468 5.102 4.640 -0.011 0.000 0.247 128 D C -0.704 175.746 176.300 0.250 0.000 1.147 128 D CA 0.959 55.054 54.000 0.159 0.000 0.879 128 D CB 0.675 41.516 40.800 0.068 0.000 1.179 128 D HN 0.548 nan 8.370 nan 0.000 0.456 129 F N -1.357 118.596 119.950 0.007 0.000 2.693 129 F HA 0.423 4.943 4.527 -0.011 0.000 0.309 129 F C -0.818 174.963 175.800 -0.031 0.000 1.129 129 F CA -1.265 56.730 58.000 -0.008 0.000 0.948 129 F CB 1.402 40.403 39.000 0.003 0.000 1.315 129 F HN 0.089 nan 8.300 nan 0.000 0.447 130 E N 2.378 122.576 120.200 -0.003 0.000 2.174 130 E HA 0.217 4.561 4.350 -0.011 0.000 0.282 130 E C -0.912 175.701 176.600 0.022 0.000 0.992 130 E CA -0.793 55.541 56.400 -0.110 0.000 0.803 130 E CB 1.002 30.677 29.700 -0.041 0.000 1.090 130 E HN 0.705 nan 8.360 nan 0.000 0.396 131 D N 3.594 123.927 120.400 -0.112 0.000 2.425 131 D HA 0.024 4.657 4.640 -0.011 0.000 0.274 131 D C 0.506 176.816 176.300 0.017 0.000 1.242 131 D CA -0.187 53.835 54.000 0.037 0.000 1.060 131 D CB 0.513 41.266 40.800 -0.078 0.000 1.112 131 D HN 0.254 nan 8.370 nan 0.000 0.561 132 K N -0.626 119.784 120.400 0.017 0.000 2.097 132 K HA 0.004 4.318 4.320 -0.011 0.000 0.205 132 K C 1.774 178.365 176.600 -0.014 0.000 1.050 132 K CA 0.990 57.280 56.287 0.004 0.000 0.938 132 K CB -0.195 32.311 32.500 0.010 0.000 0.718 132 K HN 0.291 nan 8.250 nan 0.000 0.442 133 N N -0.527 118.154 118.700 -0.032 0.000 2.171 133 N HA -0.048 4.685 4.740 -0.011 0.000 0.184 133 N C 1.215 176.697 175.510 -0.046 0.000 1.021 133 N CA 1.691 54.717 53.050 -0.039 0.000 0.854 133 N CB 0.358 38.813 38.487 -0.053 0.000 0.994 133 N HN 0.415 nan 8.380 nan 0.000 0.426 134 G N 0.219 108.981 108.800 -0.063 0.000 2.370 134 G HA2 -0.155 3.798 3.960 -0.011 0.000 0.174 134 G HA3 -0.155 3.798 3.960 -0.011 0.000 0.174 134 G C -0.885 173.959 174.900 -0.094 0.000 1.002 134 G CA -0.422 44.639 45.100 -0.065 0.000 0.730 134 G HN 0.208 nan 8.290 nan 0.000 0.497 135 D N 1.239 121.562 120.400 -0.129 0.000 2.382 135 D HA 0.473 5.107 4.640 -0.011 0.000 0.245 135 D C 0.500 176.664 176.300 -0.226 0.000 1.120 135 D CA 0.375 54.274 54.000 -0.168 0.000 0.890 135 D CB 0.799 41.480 40.800 -0.198 0.000 1.201 135 D HN 0.187 nan 8.370 nan 0.000 0.433 136 K N 1.209 121.488 120.400 -0.203 0.000 2.284 136 K HA 0.342 4.655 4.320 -0.011 0.000 0.287 136 K C -0.882 175.538 176.600 -0.300 0.000 1.081 136 K CA -0.586 55.563 56.287 -0.230 0.000 0.910 136 K CB 1.048 33.464 32.500 -0.139 0.000 1.088 136 K HN 0.149 nan 8.250 nan 0.000 0.478 137 V N 4.770 124.385 119.914 -0.498 0.000 2.407 137 V HA 0.279 4.393 4.120 -0.011 0.000 0.278 137 V C 0.155 176.081 176.094 -0.281 0.000 1.037 137 V CA -0.731 61.252 62.300 -0.528 0.000 0.900 137 V CB 1.270 32.465 31.823 -1.047 0.000 0.983 137 V HN 0.784 nan 8.190 nan 0.000 0.459 138 M N 3.679 123.218 119.600 -0.101 0.000 2.367 138 M HA 0.639 5.112 4.480 -0.011 0.000 0.339 138 M C 0.470 176.834 176.300 0.106 0.000 1.177 138 M CA -0.605 54.700 55.300 0.009 0.000 1.068 138 M CB 1.421 34.033 32.600 0.020 0.000 1.602 138 M HN 0.777 nan 8.290 nan 0.000 0.457 139 A N 2.783 125.677 122.820 0.122 0.000 2.505 139 A HA 0.456 4.770 4.320 -0.011 0.000 0.271 139 A C 0.908 178.577 177.584 0.142 0.000 1.112 139 A CA 0.761 52.890 52.037 0.153 0.000 0.781 139 A CB -1.110 17.963 19.000 0.121 0.000 1.059 139 A HN 1.276 nan 8.150 nan 0.000 0.508 140 G N 2.437 111.345 108.800 0.179 0.000 2.296 140 G HA2 -0.135 3.818 3.960 -0.011 0.000 0.188 140 G HA3 -0.135 3.818 3.960 -0.011 0.000 0.188 140 G C -0.217 174.821 174.900 0.230 0.000 1.000 140 G CA -0.016 45.187 45.100 0.172 0.000 0.672 140 G HN 0.687 nan 8.290 nan 0.000 0.483 141 D N 1.560 122.126 120.400 0.277 0.000 2.382 141 D HA 0.527 5.160 4.640 -0.011 0.000 0.245 141 D C 0.392 176.972 176.300 0.467 0.000 1.120 141 D CA 0.564 54.778 54.000 0.356 0.000 0.890 141 D CB 0.968 41.946 40.800 0.297 0.000 1.201 141 D HN 0.492 nan 8.370 nan 0.000 0.433 142 E N 0.937 121.383 120.200 0.410 0.000 2.248 142 E HA 0.586 4.930 4.350 -0.011 0.000 0.267 142 E C -0.888 175.831 176.600 0.197 0.000 0.877 142 E CA -0.981 55.527 56.400 0.179 0.000 0.759 142 E CB 1.996 31.682 29.700 -0.022 0.000 1.182 142 E HN 0.507 nan 8.360 nan 0.000 0.418 143 W N 1.872 123.083 121.300 -0.149 0.000 3.025 143 W HA 0.653 5.309 4.660 -0.007 0.000 0.343 143 W C -2.251 174.166 176.519 -0.171 0.000 1.246 143 W CA -0.948 56.306 57.345 -0.151 0.000 1.178 143 W CB 0.417 29.859 29.460 -0.031 0.000 1.463 143 W HN 0.266 nan 8.180 nan 0.000 0.578 144 L N 2.086 123.319 121.223 0.016 0.000 2.322 144 L HA 0.666 5.000 4.340 -0.011 0.000 0.269 144 L C -1.029 175.955 176.870 0.190 0.000 1.012 144 L CA -0.836 53.967 54.840 -0.063 0.000 0.815 144 L CB 1.550 43.545 42.059 -0.107 0.000 1.295 144 L HN 0.479 nan 8.230 nan 0.000 0.438 145 F N 2.046 121.962 119.950 -0.057 0.000 2.646 145 F HA 0.386 4.906 4.527 -0.012 0.000 0.364 145 F C 0.016 175.805 175.800 -0.018 0.000 1.137 145 F CA -0.555 57.456 58.000 0.020 0.000 1.085 145 F CB 0.766 39.790 39.000 0.039 0.000 1.331 145 F HN 0.525 nan 8.300 nan 0.000 0.472 146 E N 3.394 123.373 120.200 -0.367 0.000 2.338 146 E HA 0.499 4.843 4.350 -0.011 0.000 0.272 146 E C 0.346 176.656 176.600 -0.483 0.000 1.029 146 E CA -0.319 55.883 56.400 -0.330 0.000 0.872 146 E CB 1.000 30.576 29.700 -0.207 0.000 1.015 146 E HN 0.818 nan 8.360 nan 0.000 0.417 147 G N 3.656 112.278 108.800 -0.297 0.000 2.557 147 G HA2 0.357 4.310 3.960 -0.011 0.000 0.292 147 G HA3 0.357 4.310 3.960 -0.011 0.000 0.292 147 G C -2.329 172.477 174.900 -0.157 0.000 1.237 147 G CA -1.052 43.911 45.100 -0.229 0.000 0.978 147 G HN 0.507 nan 8.290 nan 0.000 0.498 148 P HA 0.509 nan 4.420 nan 0.000 0.275 148 P C 0.132 177.390 177.300 -0.071 0.000 1.228 148 P CA 0.139 63.197 63.100 -0.070 0.000 0.786 148 P CB 1.673 33.352 31.700 -0.035 0.000 0.927 149 G N 0.381 109.175 108.800 -0.010 0.000 2.317 149 G HA2 0.405 4.359 3.960 -0.011 0.000 0.293 149 G HA3 0.405 4.359 3.960 -0.011 0.000 0.293 149 G C -1.777 173.232 174.900 0.182 0.000 1.287 149 G CA -0.547 44.596 45.100 0.071 0.000 0.850 149 G HN 0.470 nan 8.290 nan 0.000 0.515 150 T N 0.459 115.173 114.554 0.267 0.000 2.840 150 T HA 0.496 4.839 4.350 -0.011 0.000 0.287 150 T C -1.218 173.646 174.700 0.274 0.000 0.991 150 T CA -0.215 62.025 62.100 0.233 0.000 0.964 150 T CB 1.422 70.359 68.868 0.115 0.000 0.954 150 T HN 0.620 nan 8.240 nan 0.000 0.438 151 Y N 4.120 124.480 120.300 0.099 0.000 2.316 151 Y HA 0.570 5.115 4.550 -0.009 0.000 0.331 151 Y C -0.537 175.252 175.900 -0.184 0.000 1.083 151 Y CA -1.206 56.797 58.100 -0.160 0.000 1.206 151 Y CB 0.333 38.702 38.460 -0.151 0.000 1.195 151 Y HN 0.565 nan 8.280 nan 0.000 0.497 152 I N 9.592 129.609 120.570 -0.921 0.000 2.312 152 I HA 0.294 4.458 4.170 -0.011 0.000 0.290 152 I C -2.042 173.343 176.117 -1.220 0.000 1.008 152 I CA -2.187 58.625 61.300 -0.813 0.000 1.226 152 I CB 1.173 38.898 38.000 -0.458 0.000 1.371 152 I HN 0.543 nan 8.210 nan 0.000 0.468 153 P HA 0.078 nan 4.420 nan 0.000 0.271 153 P C -1.169 175.857 177.300 -0.457 0.000 1.218 153 P CA -0.275 62.419 63.100 -0.677 0.000 0.780 153 P CB 1.081 32.425 31.700 -0.593 0.000 0.901 154 Q N 0.951 120.575 119.800 -0.292 0.000 2.331 154 Q HA 0.168 4.501 4.340 -0.011 0.000 0.272 154 Q C 1.116 177.005 176.000 -0.185 0.000 1.062 154 Q CA -0.751 54.901 55.803 -0.252 0.000 0.806 154 Q CB 1.866 30.419 28.738 -0.307 0.000 1.312 154 Q HN 0.381 nan 8.270 nan 0.000 0.431 155 K N 1.130 121.431 120.400 -0.165 0.000 2.283 155 K HA -0.119 4.194 4.320 -0.011 0.000 0.202 155 K C 0.449 176.978 176.600 -0.117 0.000 1.048 155 K CA 1.506 57.726 56.287 -0.111 0.000 0.948 155 K CB 0.262 32.713 32.500 -0.081 0.000 0.742 155 K HN 0.432 nan 8.250 nan 0.000 0.458 156 E N 0.830 120.900 120.200 -0.215 0.000 2.435 156 E HA 0.062 4.406 4.350 -0.011 0.000 0.195 156 E C -0.459 176.052 176.600 -0.148 0.000 1.029 156 E CA 0.177 56.443 56.400 -0.224 0.000 0.865 156 E CB 0.653 30.061 29.700 -0.487 0.000 0.833 156 E HN 0.066 nan 8.360 nan 0.000 0.510 157 V N 1.561 121.393 119.914 -0.136 0.000 2.656 157 V HA 0.304 4.417 4.120 -0.011 0.000 0.307 157 V C -0.290 175.794 176.094 -0.016 0.000 1.051 157 V CA -1.092 61.202 62.300 -0.009 0.000 0.893 157 V CB 1.895 33.763 31.823 0.075 0.000 0.999 157 V HN 0.117 nan 8.190 nan 0.000 0.426 158 E N 2.932 123.108 120.200 -0.041 0.000 2.221 158 E HA 0.746 5.090 4.350 -0.011 0.000 0.268 158 E C -1.510 175.012 176.600 -0.129 0.000 0.933 158 E CA -0.924 55.440 56.400 -0.060 0.000 0.809 158 E CB 2.296 31.966 29.700 -0.049 0.000 1.190 158 E HN 0.293 nan 8.360 nan 0.000 0.406 159 V N 3.630 123.468 119.914 -0.127 0.000 2.318 159 V HA 0.052 4.166 4.120 -0.011 0.000 0.271 159 V C 0.893 176.901 176.094 -0.143 0.000 1.030 159 V CA -0.476 61.712 62.300 -0.187 0.000 0.844 159 V CB 0.841 32.539 31.823 -0.208 0.000 1.015 159 V HN 0.764 nan 8.190 nan 0.000 0.460 160 V N 3.913 123.731 119.914 -0.160 0.000 2.255 160 V HA -0.004 4.109 4.120 -0.011 0.000 0.243 160 V C 0.851 176.850 176.094 -0.158 0.000 1.038 160 V CA 1.661 63.843 62.300 -0.196 0.000 1.008 160 V CB -0.347 31.236 31.823 -0.400 0.000 0.645 160 V HN 1.054 nan 8.190 nan 0.000 0.449 161 E N -0.985 119.144 120.200 -0.118 0.000 2.437 161 E HA 0.418 4.761 4.350 -0.011 0.000 0.280 161 E C -1.729 174.846 176.600 -0.042 0.000 1.044 161 E CA -0.916 55.439 56.400 -0.075 0.000 0.826 161 E CB 1.742 31.395 29.700 -0.079 0.000 1.358 161 E HN 0.019 nan 8.360 nan 0.000 0.459 162 I N 1.848 122.396 120.570 -0.038 0.000 2.321 162 I HA 0.324 4.488 4.170 -0.011 0.000 0.291 162 I C -0.339 175.764 176.117 -0.022 0.000 0.998 162 I CA -0.812 60.468 61.300 -0.034 0.000 1.227 162 I CB 0.400 38.381 38.000 -0.032 0.000 1.368 162 I HN 0.515 nan 8.210 nan 0.000 0.466 163 I N 5.642 126.197 120.570 -0.024 0.000 2.304 163 I HA 0.166 4.330 4.170 -0.011 0.000 0.291 163 I C 0.391 176.490 176.117 -0.030 0.000 1.018 163 I CA -0.382 60.905 61.300 -0.022 0.000 1.260 163 I CB 0.963 38.945 38.000 -0.030 0.000 1.390 163 I HN 0.519 nan 8.210 nan 0.000 0.475 164 Q N 6.092 125.880 119.800 -0.021 0.000 2.256 164 Q HA 0.676 5.009 4.340 -0.011 0.000 0.254 164 Q C -0.523 175.468 176.000 -0.014 0.000 0.916 164 Q CA -0.487 55.304 55.803 -0.019 0.000 0.932 164 Q CB 1.532 30.262 28.738 -0.013 0.000 1.207 164 Q HN 0.742 nan 8.270 nan 0.000 0.426 165 A N 3.788 126.596 122.820 -0.019 0.000 2.450 165 A HA 0.433 4.746 4.320 -0.011 0.000 0.255 165 A C -0.311 177.286 177.584 0.022 0.000 1.096 165 A CA -0.186 51.846 52.037 -0.007 0.000 0.778 165 A CB 0.126 19.110 19.000 -0.027 0.000 1.031 165 A HN 0.795 nan 8.150 nan 0.000 0.494 166 T N 2.437 117.026 114.554 0.059 0.000 2.771 166 T HA 0.344 4.688 4.350 -0.011 0.000 0.291 166 T C 0.069 174.809 174.700 0.066 0.000 0.954 166 T CA -0.257 61.875 62.100 0.053 0.000 1.045 166 T CB 1.118 70.016 68.868 0.049 0.000 0.917 166 T HN 0.662 nan 8.240 nan 0.000 0.484 167 V N 5.929 125.865 119.914 0.036 0.000 2.530 167 V HA 0.437 4.551 4.120 -0.011 0.000 0.282 167 V C -0.375 175.729 176.094 0.018 0.000 1.048 167 V CA -0.423 61.896 62.300 0.032 0.000 0.997 167 V CB 0.049 31.883 31.823 0.018 0.000 0.987 167 V HN 0.744 nan 8.190 nan 0.000 0.477 168 I N 7.615 128.196 120.570 0.018 0.000 2.378 168 I HA 0.452 4.615 4.170 -0.011 0.000 0.291 168 I C 0.444 176.558 176.117 -0.004 0.000 0.992 168 I CA -0.569 60.727 61.300 -0.006 0.000 1.154 168 I CB 1.440 39.424 38.000 -0.028 0.000 1.315 168 I HN 0.573 nan 8.210 nan 0.000 0.448 169 K N 3.013 123.407 120.400 -0.011 0.000 2.525 169 K HA 0.119 4.432 4.320 -0.011 0.000 0.262 169 K C 0.864 177.459 176.600 -0.009 0.000 1.049 169 K CA -0.438 55.845 56.287 -0.007 0.000 0.961 169 K CB 0.380 32.875 32.500 -0.008 0.000 1.258 169 K HN 0.417 nan 8.250 nan 0.000 0.501 170 Q N 0.908 120.705 119.800 -0.005 0.000 1.990 170 Q HA -0.101 4.232 4.340 -0.011 0.000 0.200 170 Q C 0.256 176.251 176.000 -0.009 0.000 0.980 170 Q CA 1.797 57.598 55.803 -0.004 0.000 0.832 170 Q CB 0.008 28.746 28.738 0.000 0.000 0.897 170 Q HN 0.383 nan 8.270 nan 0.000 0.427 171 N N 1.031 119.726 118.700 -0.010 0.000 2.758 171 N HA 0.148 4.881 4.740 -0.011 0.000 0.293 171 N C -0.933 174.564 175.510 -0.022 0.000 1.273 171 N CA 0.104 53.146 53.050 -0.012 0.000 1.022 171 N CB 0.674 39.158 38.487 -0.005 0.000 1.334 171 N HN 0.354 nan 8.380 nan 0.000 0.519 172 Q N -0.215 119.567 119.800 -0.030 0.000 2.495 172 Q HA 0.820 5.153 4.340 -0.011 0.000 0.287 172 Q C -1.310 174.655 176.000 -0.060 0.000 1.078 172 Q CA -1.000 54.777 55.803 -0.043 0.000 0.793 172 Q CB 2.804 31.520 28.738 -0.038 0.000 1.459 172 Q HN 0.261 nan 8.270 nan 0.000 0.422 173 A N 1.161 123.934 122.820 -0.078 0.000 2.549 173 A HA 0.668 4.982 4.320 -0.011 0.000 0.297 173 A C -2.023 175.481 177.584 -0.133 0.000 1.061 173 A CA -0.525 51.448 52.037 -0.107 0.000 0.690 173 A CB 1.394 20.331 19.000 -0.105 0.000 1.287 173 A HN 0.507 nan 8.150 nan 0.000 0.402 174 L N 1.540 122.651 121.223 -0.186 0.000 2.282 174 L HA 0.559 4.893 4.340 -0.011 0.000 0.288 174 L C 0.478 177.186 176.870 -0.270 0.000 1.033 174 L CA -0.219 54.493 54.840 -0.214 0.000 0.807 174 L CB 1.003 42.912 42.059 -0.249 0.000 1.209 174 L HN 0.747 nan 8.230 nan 0.000 0.423 175 R N 5.320 125.675 120.500 -0.241 0.000 2.265 175 R HA 0.529 4.863 4.340 -0.011 0.000 0.314 175 R C -1.326 174.753 176.300 -0.368 0.000 1.053 175 R CA -0.373 55.551 56.100 -0.294 0.000 0.931 175 R CB 0.435 30.606 30.300 -0.216 0.000 1.024 175 R HN 0.721 nan 8.270 nan 0.000 0.457 176 L N 3.274 124.135 121.223 -0.603 0.000 2.319 176 L HA 0.609 4.943 4.340 -0.011 0.000 0.267 176 L C -0.353 176.098 176.870 -0.698 0.000 1.011 176 L CA -1.197 53.214 54.840 -0.715 0.000 0.818 176 L CB 1.987 43.404 42.059 -1.069 0.000 1.316 176 L HN 0.518 nan 8.230 nan 0.000 0.432 177 R N 1.352 121.589 120.500 -0.439 0.000 2.561 177 R HA 0.666 4.999 4.340 -0.011 0.000 0.297 177 R C -1.090 175.194 176.300 -0.027 0.000 0.969 177 R CA -0.293 55.688 56.100 -0.199 0.000 0.879 177 R CB 1.857 32.104 30.300 -0.089 0.000 1.178 177 R HN 0.666 nan 8.270 nan 0.000 0.445 178 A N 4.464 127.394 122.820 0.183 0.000 2.347 178 A HA 0.309 4.622 4.320 -0.011 0.000 0.287 178 A C 0.470 178.163 177.584 0.181 0.000 1.199 178 A CA -0.395 51.827 52.037 0.308 0.000 0.851 178 A CB 0.398 19.639 19.000 0.402 0.000 1.118 178 A HN 1.002 nan 8.150 nan 0.000 0.525 179 R N 1.200 121.822 120.500 0.203 0.000 2.075 179 R HA 0.022 4.356 4.340 -0.011 0.000 0.226 179 R C 0.343 176.683 176.300 0.066 0.000 1.114 179 R CA 1.201 57.401 56.100 0.166 0.000 0.972 179 R CB 0.062 30.527 30.300 0.275 0.000 0.869 179 R HN 0.720 nan 8.270 nan 0.000 0.437 180 K N -0.163 120.212 120.400 -0.043 0.000 2.399 180 K HA 0.199 4.513 4.320 -0.011 0.000 0.260 180 K C -1.096 175.368 176.600 -0.227 0.000 1.049 180 K CA -0.849 55.279 56.287 -0.265 0.000 0.890 180 K CB 1.484 33.569 32.500 -0.692 0.000 1.430 180 K HN -0.228 nan 8.250 nan 0.000 0.459 181 E N 1.521 121.580 120.200 -0.235 0.000 2.341 181 E HA 0.007 4.351 4.350 -0.011 0.000 0.256 181 E C -0.407 176.105 176.600 -0.146 0.000 1.125 181 E CA 0.062 56.360 56.400 -0.170 0.000 0.939 181 E CB -0.361 29.258 29.700 -0.135 0.000 0.991 181 E HN 0.505 nan 8.360 nan 0.000 0.458 182 C N 1.219 120.463 119.300 -0.093 0.000 3.259 182 C HA 0.724 5.178 4.460 -0.011 0.000 0.328 182 C C -0.655 174.271 174.990 -0.106 0.000 1.425 182 C CA -1.263 57.796 59.018 0.068 0.000 1.465 182 C CB 0.640 28.536 27.740 0.259 0.000 1.890 182 C HN 0.497 nan 8.230 nan 0.000 0.450 183 F N 0.918 120.886 119.950 0.031 0.000 2.469 183 F HA 0.468 4.989 4.527 -0.011 0.000 0.332 183 F C 0.585 176.358 175.800 -0.046 0.000 1.103 183 F CA 0.206 58.184 58.000 -0.037 0.000 0.979 183 F CB 1.113 40.107 39.000 -0.010 0.000 1.137 183 F HN 0.719 nan 8.300 nan 0.000 0.463 184 D N 1.367 121.743 120.400 -0.040 0.000 2.368 184 D HA 0.058 4.692 4.640 -0.011 0.000 0.240 184 D C 1.283 177.646 176.300 0.106 0.000 1.169 184 D CA 0.136 54.080 54.000 -0.093 0.000 0.906 184 D CB 0.903 41.477 40.800 -0.376 0.000 1.187 184 D HN 0.530 nan 8.370 nan 0.000 0.435 185 R N 0.606 121.216 120.500 0.184 0.000 2.237 185 R HA -0.061 4.272 4.340 -0.011 0.000 0.219 185 R C 0.585 176.960 176.300 0.125 0.000 1.080 185 R CA 1.054 57.265 56.100 0.186 0.000 0.995 185 R CB 0.212 30.683 30.300 0.286 0.000 0.875 185 R HN 0.430 nan 8.270 nan 0.000 0.462 186 D N -1.124 119.331 120.400 0.091 0.000 2.349 186 D HA 0.077 4.711 4.640 -0.011 0.000 0.215 186 D C 0.631 176.964 176.300 0.054 0.000 1.016 186 D CA 1.050 55.087 54.000 0.062 0.000 0.870 186 D CB 0.755 41.580 40.800 0.042 0.000 0.917 186 D HN 0.413 nan 8.370 nan 0.000 0.524 187 G N 1.629 110.476 108.800 0.077 0.000 2.207 187 G HA2 -0.244 3.710 3.960 -0.011 0.000 0.216 187 G HA3 -0.244 3.710 3.960 -0.011 0.000 0.216 187 G C -0.154 174.846 174.900 0.166 0.000 1.053 187 G CA -0.401 44.773 45.100 0.123 0.000 0.764 187 G HN 0.230 nan 8.290 nan 0.000 0.495 188 K N 0.115 120.565 120.400 0.084 0.000 2.292 188 K HA 0.451 4.765 4.320 -0.011 0.000 0.257 188 K C 0.008 176.463 176.600 -0.242 0.000 0.940 188 K CA -0.778 55.483 56.287 -0.043 0.000 0.811 188 K CB 2.202 34.616 32.500 -0.142 0.000 1.120 188 K HN 0.293 nan 8.250 nan 0.000 0.428 189 E N 3.125 123.086 120.200 -0.399 0.000 2.344 189 E HA 0.019 4.362 4.350 -0.011 0.000 0.270 189 E C -0.611 175.668 176.600 -0.534 0.000 1.021 189 E CA -0.230 55.646 56.400 -0.873 0.000 0.887 189 E CB 0.577 29.808 29.700 -0.781 0.000 0.997 189 E HN 0.229 nan 8.360 nan 0.000 0.429 190 R N 3.038 123.217 120.500 -0.535 0.000 2.534 190 R HA 0.278 4.611 4.340 -0.011 0.000 0.301 190 R C -0.429 175.751 176.300 -0.200 0.000 0.961 190 R CA -0.777 55.117 56.100 -0.344 0.000 0.871 190 R CB 1.322 31.340 30.300 -0.471 0.000 1.170 190 R HN 0.466 nan 8.270 nan 0.000 0.446 191 V N -0.682 119.173 119.914 -0.098 0.000 3.214 191 V HA 0.386 4.500 4.120 -0.011 0.000 0.306 191 V C 0.523 176.621 176.094 0.006 0.000 1.078 191 V CA -0.645 61.624 62.300 -0.053 0.000 1.077 191 V CB 0.822 32.627 31.823 -0.030 0.000 1.121 191 V HN 0.643 nan 8.190 nan 0.000 0.468 192 T N 2.510 117.062 114.554 -0.003 0.000 2.793 192 T HA 0.467 4.811 4.350 -0.011 0.000 0.289 192 T C 1.147 175.877 174.700 0.051 0.000 0.956 192 T CA 1.147 63.259 62.100 0.019 0.000 1.177 192 T CB -0.071 68.793 68.868 -0.007 0.000 0.897 192 T HN 1.941 nan 8.240 nan 0.000 0.533 193 G N 3.144 111.994 108.800 0.082 0.000 2.176 193 G HA2 -0.205 3.749 3.960 -0.011 0.000 0.232 193 G HA3 -0.205 3.749 3.960 -0.011 0.000 0.232 193 G C -0.023 174.948 174.900 0.118 0.000 0.986 193 G CA -0.045 45.105 45.100 0.083 0.000 0.643 193 G HN 0.728 nan 8.290 nan 0.000 0.522 194 E N 0.829 121.132 120.200 0.172 0.000 2.354 194 E HA 0.459 4.803 4.350 -0.011 0.000 0.269 194 E C -0.013 176.784 176.600 0.328 0.000 1.036 194 E CA -0.127 56.419 56.400 0.243 0.000 0.876 194 E CB 0.392 30.230 29.700 0.230 0.000 1.009 194 E HN 0.514 nan 8.360 nan 0.000 0.416 195 E N 3.425 123.770 120.200 0.242 0.000 2.212 195 E HA 0.454 4.798 4.350 -0.011 0.000 0.268 195 E C -1.247 175.464 176.600 0.185 0.000 0.902 195 E CA -0.687 55.763 56.400 0.082 0.000 0.779 195 E CB 1.297 30.934 29.700 -0.105 0.000 1.172 195 E HN 0.456 nan 8.360 nan 0.000 0.409 196 W N 1.316 122.544 121.300 -0.121 0.000 3.025 196 W HA 0.632 5.288 4.660 -0.006 0.000 0.343 196 W C -2.264 174.181 176.519 -0.124 0.000 1.246 196 W CA -1.031 56.238 57.345 -0.127 0.000 1.178 196 W CB 0.432 29.857 29.460 -0.057 0.000 1.463 196 W HN 0.234 nan 8.180 nan 0.000 0.578 197 L N 2.216 123.457 121.223 0.030 0.000 2.329 197 L HA 0.633 4.967 4.340 -0.011 0.000 0.279 197 L C -0.316 176.544 176.870 -0.017 0.000 1.014 197 L CA -1.024 53.758 54.840 -0.097 0.000 0.814 197 L CB 1.875 43.882 42.059 -0.088 0.000 1.257 197 L HN 0.394 nan 8.230 nan 0.000 0.424 198 V N 4.121 123.938 119.914 -0.162 0.000 2.350 198 V HA 0.366 4.480 4.120 -0.011 0.000 0.276 198 V C 0.896 176.900 176.094 -0.150 0.000 1.028 198 V CA -0.472 61.720 62.300 -0.180 0.000 0.860 198 V CB 1.057 32.565 31.823 -0.526 0.000 0.990 198 V HN 0.667 nan 8.190 nan 0.000 0.453 199 R N 1.830 122.289 120.500 -0.070 0.000 2.359 199 R HA 0.208 4.542 4.340 -0.011 0.000 0.231 199 R C 0.535 176.815 176.300 -0.033 0.000 0.913 199 R CA -0.150 55.920 56.100 -0.051 0.000 1.075 199 R CB 0.446 30.731 30.300 -0.025 0.000 1.087 199 R HN 0.597 nan 8.270 nan 0.000 0.515 200 S N 0.947 116.628 115.700 -0.033 0.000 2.549 200 S HA 0.143 4.607 4.470 -0.011 0.000 0.279 200 S C 0.177 174.781 174.600 0.007 0.000 1.321 200 S CA -0.406 57.800 58.200 0.010 0.000 1.054 200 S CB 1.713 64.950 63.200 0.062 0.000 0.899 200 S HN -0.084 nan 8.310 nan 0.000 0.497 201 V N 3.315 123.242 119.914 0.020 0.000 2.407 201 V HA 0.786 4.899 4.120 -0.011 0.000 0.278 201 V C 0.873 176.987 176.094 0.034 0.000 1.037 201 V CA 0.541 62.852 62.300 0.018 0.000 0.900 201 V CB 0.213 32.043 31.823 0.012 0.000 0.983 201 V HN 1.217 nan 8.190 nan 0.000 0.459 202 G N 3.835 112.656 108.800 0.035 0.000 2.306 202 G HA2 0.362 4.316 3.960 -0.011 0.000 0.262 202 G HA3 0.362 4.316 3.960 -0.011 0.000 0.262 202 G C -0.332 174.606 174.900 0.063 0.000 1.263 202 G CA -0.278 44.848 45.100 0.042 0.000 1.088 202 G HN 1.319 nan 8.290 nan 0.000 0.489 203 A N -0.524 122.331 122.820 0.059 0.000 2.409 203 A HA 0.625 4.938 4.320 -0.011 0.000 0.262 203 A C -0.680 176.976 177.584 0.120 0.000 1.113 203 A CA 0.286 52.362 52.037 0.066 0.000 0.790 203 A CB 0.307 19.323 19.000 0.026 0.000 1.046 203 A HN 1.892 nan 8.150 nan 0.000 0.496 204 Y N 2.801 123.096 120.300 -0.007 0.000 2.326 204 Y HA 0.512 5.054 4.550 -0.013 0.000 0.329 204 Y C -0.940 174.955 175.900 -0.007 0.000 0.973 204 Y CA -0.943 57.156 58.100 -0.002 0.000 1.162 204 Y CB 1.480 39.940 38.460 0.000 0.000 1.147 204 Y HN 0.633 nan 8.280 nan 0.000 0.456 205 L N 10.054 131.017 121.223 -0.433 0.000 2.257 205 L HA 0.606 4.940 4.340 -0.011 0.000 0.290 205 L C -2.375 174.170 176.870 -0.541 0.000 1.044 205 L CA -2.029 52.606 54.840 -0.341 0.000 0.810 205 L CB 0.617 42.541 42.059 -0.225 0.000 1.193 205 L HN 0.463 nan 8.230 nan 0.000 0.425 206 P HA 0.213 nan 4.420 nan 0.000 0.272 206 P C -0.730 176.515 177.300 -0.091 0.000 1.223 206 P CA -0.429 62.609 63.100 -0.103 0.000 0.784 206 P CB 0.869 32.611 31.700 0.071 0.000 0.923 207 A N 2.077 124.901 122.820 0.007 0.000 2.292 207 A HA 0.104 4.418 4.320 -0.011 0.000 0.265 207 A C 1.654 179.206 177.584 -0.052 0.000 1.133 207 A CA -0.072 51.969 52.037 0.005 0.000 0.807 207 A CB -0.514 18.556 19.000 0.116 0.000 1.102 207 A HN 0.417 nan 8.150 nan 0.000 0.502 208 V N -1.104 118.715 119.914 -0.158 0.000 2.332 208 V HA -0.159 3.954 4.120 -0.011 0.000 0.248 208 V C 1.431 177.278 176.094 -0.413 0.000 1.055 208 V CA 2.247 64.286 62.300 -0.435 0.000 1.038 208 V CB -0.693 30.755 31.823 -0.625 0.000 0.651 208 V HN 0.682 nan 8.190 nan 0.000 0.450 209 F N 0.221 120.222 119.950 0.085 0.000 2.664 209 F HA 0.400 4.920 4.527 -0.011 0.000 0.303 209 F C 1.003 176.891 175.800 0.146 0.000 1.092 209 F CA -0.552 57.523 58.000 0.124 0.000 1.305 209 F CB -0.032 39.048 39.000 0.134 0.000 1.054 209 F HN 0.188 nan 8.300 nan 0.000 0.565 210 E N 1.649 122.000 120.200 0.252 0.000 2.194 210 E HA 0.127 4.471 4.350 -0.011 0.000 0.284 210 E C -0.132 176.526 176.600 0.096 0.000 1.035 210 E CA -0.229 56.292 56.400 0.201 0.000 0.836 210 E CB 0.956 30.796 29.700 0.233 0.000 1.070 210 E HN 0.207 nan 8.360 nan 0.000 0.401 211 E N 3.317 123.538 120.200 0.035 0.000 2.134 211 E HA 0.198 4.541 4.350 -0.011 0.000 0.278 211 E C -0.938 175.625 176.600 -0.061 0.000 0.959 211 E CA -0.709 55.694 56.400 0.004 0.000 0.783 211 E CB 1.192 30.900 29.700 0.012 0.000 1.095 211 E HN 0.195 nan 8.360 nan 0.000 0.399 212 V N 6.702 126.595 119.914 -0.035 0.000 2.508 212 V HA 0.054 4.167 4.120 -0.011 0.000 0.281 212 V C 0.964 177.015 176.094 -0.071 0.000 1.041 212 V CA 0.272 62.538 62.300 -0.056 0.000 1.016 212 V CB 0.783 32.596 31.823 -0.016 0.000 0.984 212 V HN 0.792 nan 8.190 nan 0.000 0.478 213 L N 3.352 124.512 121.223 -0.105 0.000 2.985 213 L HA 0.438 4.772 4.340 -0.011 0.000 0.177 213 L C 0.049 176.869 176.870 -0.082 0.000 1.387 213 L CA 0.084 54.867 54.840 -0.095 0.000 0.982 213 L CB 0.329 42.316 42.059 -0.121 0.000 1.376 213 L HN 0.869 nan 8.230 nan 0.000 0.603 214 D N -0.950 119.391 120.400 -0.098 0.000 2.857 214 D HA 0.438 5.071 4.640 -0.011 0.000 0.227 214 D C -0.995 175.251 176.300 -0.091 0.000 1.192 214 D CA -0.481 53.470 54.000 -0.081 0.000 0.857 214 D CB 1.365 42.121 40.800 -0.072 0.000 1.645 214 D HN -0.040 nan 8.370 nan 0.000 0.482 215 L N 1.409 122.588 121.223 -0.073 0.000 2.360 215 L HA 0.424 4.758 4.340 -0.011 0.000 0.276 215 L C -0.510 176.319 176.870 -0.068 0.000 1.121 215 L CA -0.742 54.054 54.840 -0.073 0.000 0.845 215 L CB 1.118 43.144 42.059 -0.055 0.000 1.143 215 L HN 0.350 nan 8.230 nan 0.000 0.452 216 V N 2.901 122.769 119.914 -0.076 0.000 2.398 216 V HA 0.248 4.361 4.120 -0.011 0.000 0.286 216 V C -0.074 175.988 176.094 -0.054 0.000 1.026 216 V CA -0.908 61.352 62.300 -0.066 0.000 0.868 216 V CB 1.542 33.319 31.823 -0.078 0.000 0.982 216 V HN 0.603 nan 8.190 nan 0.000 0.443 217 D N 3.215 123.591 120.400 -0.040 0.000 2.302 217 D HA 0.448 5.081 4.640 -0.011 0.000 0.248 217 D C 0.232 176.519 176.300 -0.022 0.000 1.094 217 D CA 0.068 54.050 54.000 -0.029 0.000 0.897 217 D CB 2.153 42.940 40.800 -0.022 0.000 1.200 217 D HN 0.698 nan 8.370 nan 0.000 0.429 218 A N 2.038 124.848 122.820 -0.017 0.000 2.366 218 A HA 0.287 4.601 4.320 -0.011 0.000 0.272 218 A C 0.143 177.735 177.584 0.014 0.000 1.135 218 A CA -0.580 51.455 52.037 -0.004 0.000 0.804 218 A CB 0.461 19.456 19.000 -0.008 0.000 1.064 218 A HN 0.374 nan 8.150 nan 0.000 0.499 219 V N 5.103 125.039 119.914 0.036 0.000 2.415 219 V HA 0.046 4.160 4.120 -0.011 0.000 0.267 219 V C 0.321 176.437 176.094 0.037 0.000 1.042 219 V CA -0.315 62.004 62.300 0.032 0.000 1.000 219 V CB 0.030 31.872 31.823 0.033 0.000 1.015 219 V HN 0.601 nan 8.190 nan 0.000 0.478 220 I N 6.512 127.095 120.570 0.022 0.000 2.517 220 I HA 0.153 4.317 4.170 -0.011 0.000 0.285 220 I C 0.169 176.298 176.117 0.021 0.000 1.106 220 I CA 0.177 61.491 61.300 0.023 0.000 1.402 220 I CB 0.412 38.422 38.000 0.017 0.000 1.399 220 I HN 0.434 nan 8.210 nan 0.000 0.535 221 L N 7.184 128.421 121.223 0.025 0.000 2.262 221 L HA 0.293 4.627 4.340 -0.011 0.000 0.288 221 L C 0.548 177.438 176.870 0.032 0.000 1.035 221 L CA -0.295 54.554 54.840 0.015 0.000 0.820 221 L CB 0.879 42.939 42.059 0.002 0.000 1.204 221 L HN 0.594 nan 8.230 nan 0.000 0.424 222 T N 0.180 114.759 114.554 0.041 0.000 2.899 222 T HA 0.045 4.389 4.350 -0.011 0.000 0.284 222 T C 1.065 175.825 174.700 0.101 0.000 1.004 222 T CA -0.570 61.565 62.100 0.058 0.000 1.043 222 T CB 1.905 70.803 68.868 0.050 0.000 1.013 222 T HN 0.533 nan 8.240 nan 0.000 0.518 223 E N 1.335 121.595 120.200 0.101 0.000 2.171 223 E HA -0.177 4.166 4.350 -0.011 0.000 0.197 223 E C 1.465 178.193 176.600 0.213 0.000 0.997 223 E CA 1.674 58.157 56.400 0.138 0.000 0.810 223 E CB -0.089 29.658 29.700 0.079 0.000 0.738 223 E HN 0.562 nan 8.360 nan 0.000 0.467 224 K N -0.345 120.148 120.400 0.154 0.000 2.444 224 K HA 0.069 4.383 4.320 -0.011 0.000 0.193 224 K C 0.128 176.921 176.600 0.322 0.000 1.024 224 K CA 0.789 57.154 56.287 0.130 0.000 1.077 224 K CB 0.414 32.934 32.500 0.034 0.000 0.833 224 K HN 0.195 nan 8.250 nan 0.000 0.517 225 T N -1.593 113.164 114.554 0.337 0.000 2.887 225 T HA 0.757 5.100 4.350 -0.011 0.000 0.288 225 T C -0.669 173.976 174.700 -0.091 0.000 1.021 225 T CA -1.075 61.149 62.100 0.206 0.000 1.000 225 T CB 2.281 71.192 68.868 0.073 0.000 1.034 225 T HN 0.015 nan 8.240 nan 0.000 0.467 226 A N 1.972 124.611 122.820 -0.301 0.000 2.475 226 A HA 0.742 5.056 4.320 -0.011 0.000 0.301 226 A C -1.238 176.182 177.584 -0.274 0.000 1.059 226 A CA -0.906 50.804 52.037 -0.545 0.000 0.710 226 A CB 1.603 19.900 19.000 -1.173 0.000 1.288 226 A HN 0.922 nan 8.150 nan 0.000 0.408 227 L N 2.443 123.515 121.223 -0.251 0.000 2.265 227 L HA 0.358 4.692 4.340 -0.011 0.000 0.288 227 L C -0.076 176.663 176.870 -0.219 0.000 1.058 227 L CA -0.054 54.675 54.840 -0.185 0.000 0.809 227 L CB 0.447 42.396 42.059 -0.183 0.000 1.179 227 L HN 0.766 nan 8.230 nan 0.000 0.429 228 H N 6.434 125.366 119.070 -0.230 0.000 2.668 228 H HA 0.432 4.982 4.556 -0.011 0.000 0.303 228 H C -1.157 173.958 175.328 -0.354 0.000 1.074 228 H CA 0.026 55.918 56.048 -0.261 0.000 1.406 228 H CB 0.656 30.315 29.762 -0.172 0.000 1.442 228 H HN 0.594 nan 8.280 nan 0.000 0.482 229 L N 4.628 125.600 121.223 -0.417 0.000 2.371 229 L HA 0.529 4.863 4.340 -0.011 0.000 0.262 229 L C -0.102 176.291 176.870 -0.794 0.000 1.006 229 L CA -0.835 53.618 54.840 -0.645 0.000 0.818 229 L CB 2.636 44.113 42.059 -0.969 0.000 1.354 229 L HN 0.439 nan 8.230 nan 0.000 0.415 230 R N 1.406 121.591 120.500 -0.524 0.000 2.628 230 R HA 0.737 5.071 4.340 -0.011 0.000 0.288 230 R C -0.932 175.319 176.300 -0.081 0.000 0.980 230 R CA -0.532 55.392 56.100 -0.293 0.000 0.891 230 R CB 2.012 32.268 30.300 -0.074 0.000 1.188 230 R HN 0.741 nan 8.270 nan 0.000 0.450 231 A N 3.809 126.788 122.820 0.266 0.000 2.454 231 A HA 0.199 4.513 4.320 -0.011 0.000 0.260 231 A C 0.602 178.349 177.584 0.273 0.000 1.106 231 A CA -0.256 52.091 52.037 0.516 0.000 0.780 231 A CB 0.394 19.864 19.000 0.784 0.000 1.044 231 A HN 0.994 nan 8.150 nan 0.000 0.498 232 R N 0.812 121.430 120.500 0.198 0.000 2.119 232 R HA -0.012 4.321 4.340 -0.011 0.000 0.222 232 R C 0.774 177.155 176.300 0.136 0.000 1.088 232 R CA 1.528 57.706 56.100 0.130 0.000 0.984 232 R CB -0.060 30.300 30.300 0.099 0.000 0.884 232 R HN 0.970 nan 8.270 nan 0.000 0.447 233 Q N -0.608 119.291 119.800 0.165 0.000 2.814 233 Q HA 0.266 4.600 4.340 -0.011 0.000 0.322 233 Q C -1.488 174.626 176.000 0.189 0.000 0.861 233 Q CA -1.091 54.773 55.803 0.102 0.000 0.773 233 Q CB 0.565 29.287 28.738 -0.026 0.000 1.423 233 Q HN -0.216 nan 8.270 nan 0.000 0.495 234 N N 0.967 119.716 118.700 0.082 0.000 2.452 234 N HA 0.429 5.163 4.740 -0.011 0.000 0.266 234 N C -1.098 174.489 175.510 0.128 0.000 1.175 234 N CA 0.344 53.453 53.050 0.099 0.000 0.945 234 N CB -0.091 38.405 38.487 0.016 0.000 1.063 234 N HN 0.555 nan 8.380 nan 0.000 0.472 235 F N -1.194 118.731 119.950 -0.042 0.000 2.741 235 F HA 0.536 5.058 4.527 -0.009 0.000 0.311 235 F C -1.280 174.553 175.800 0.054 0.000 1.149 235 F CA -1.267 56.729 58.000 -0.006 0.000 0.930 235 F CB 1.437 40.486 39.000 0.081 0.000 1.312 235 F HN -0.040 nan 8.300 nan 0.000 0.450 236 K N 2.474 122.809 120.400 -0.109 0.000 2.206 236 K HA 0.269 4.583 4.320 -0.011 0.000 0.264 236 K C -0.931 175.648 176.600 -0.035 0.000 0.967 236 K CA -0.940 55.197 56.287 -0.249 0.000 0.844 236 K CB 1.495 33.928 32.500 -0.112 0.000 1.099 236 K HN 0.745 nan 8.250 nan 0.000 0.441 237 D N 2.184 122.514 120.400 -0.116 0.000 2.414 237 D HA -0.056 4.577 4.640 -0.011 0.000 0.259 237 D C 0.974 177.381 176.300 0.179 0.000 1.269 237 D CA -0.462 53.675 54.000 0.229 0.000 1.028 237 D CB 0.609 41.573 40.800 0.273 0.000 1.093 237 D HN 0.278 nan 8.370 nan 0.000 0.545 238 L N -0.188 121.162 121.223 0.212 0.000 2.141 238 L HA -0.018 4.315 4.340 -0.011 0.000 0.209 238 L C 2.531 179.456 176.870 0.090 0.000 1.094 238 L CA 1.422 56.342 54.840 0.133 0.000 0.763 238 L CB -0.316 41.808 42.059 0.108 0.000 0.908 238 L HN 0.343 nan 8.230 nan 0.000 0.437 239 R N -1.162 119.397 120.500 0.098 0.000 2.115 239 R HA 0.122 4.456 4.340 -0.011 0.000 0.226 239 R C 1.495 177.798 176.300 0.006 0.000 1.100 239 R CA 0.919 57.054 56.100 0.057 0.000 0.980 239 R CB -0.171 30.172 30.300 0.071 0.000 0.875 239 R HN 0.560 nan 8.270 nan 0.000 0.445 240 G N 0.074 108.858 108.800 -0.026 0.000 2.480 240 G HA2 -0.212 3.742 3.960 -0.011 0.000 0.193 240 G HA3 -0.212 3.742 3.960 -0.011 0.000 0.193 240 G C -0.105 174.699 174.900 -0.160 0.000 1.004 240 G CA -0.166 44.891 45.100 -0.071 0.000 0.696 240 G HN 0.182 nan 8.290 nan 0.000 0.478 241 V N 2.446 122.223 119.914 -0.230 0.000 2.555 241 V HA 0.677 4.791 4.120 -0.011 0.000 0.286 241 V C 0.888 176.555 176.094 -0.712 0.000 1.044 241 V CA 0.442 62.494 62.300 -0.414 0.000 1.026 241 V CB 0.874 32.442 31.823 -0.425 0.000 0.981 241 V HN 1.414 nan 8.190 nan 0.000 0.480 242 A N 7.067 129.511 122.820 -0.627 0.000 2.388 242 A HA 0.548 4.862 4.320 -0.011 0.000 0.257 242 A C -0.151 176.867 177.584 -0.944 0.000 1.095 242 A CA -0.193 51.458 52.037 -0.643 0.000 0.791 242 A CB 0.102 18.887 19.000 -0.358 0.000 1.029 242 A HN 1.006 nan 8.150 nan 0.000 0.489 243 H N 1.437 120.148 119.070 -0.598 0.000 2.637 243 H HA 0.472 5.022 4.556 -0.010 0.000 0.363 243 H C -0.482 174.713 175.328 -0.222 0.000 1.131 243 H CA -0.469 55.259 56.048 -0.533 0.000 1.183 243 H CB 1.651 30.876 29.762 -0.895 0.000 1.637 243 H HN 0.746 nan 8.280 nan 0.000 0.531 244 R N 0.305 120.842 120.500 0.063 0.000 2.787 244 R HA 0.328 4.662 4.340 -0.011 0.000 0.271 244 R C -0.256 176.158 176.300 0.190 0.000 0.993 244 R CA -0.827 55.333 56.100 0.099 0.000 0.993 244 R CB 1.264 31.591 30.300 0.045 0.000 1.155 244 R HN 0.499 nan 8.270 nan 0.000 0.486 245 T N 1.133 115.781 114.554 0.156 0.000 2.871 245 T HA 0.168 4.512 4.350 -0.011 0.000 0.296 245 T C 1.228 176.017 174.700 0.148 0.000 0.998 245 T CA 1.217 63.413 62.100 0.159 0.000 1.162 245 T CB 0.505 69.434 68.868 0.102 0.000 0.947 245 T HN 0.906 nan 8.240 nan 0.000 0.536 246 G N 2.961 111.862 108.800 0.168 0.000 2.234 246 G HA2 -0.213 3.740 3.960 -0.011 0.000 0.235 246 G HA3 -0.213 3.740 3.960 -0.011 0.000 0.235 246 G C -0.003 175.000 174.900 0.170 0.000 0.997 246 G CA -0.217 44.966 45.100 0.137 0.000 0.623 246 G HN 0.703 nan 8.290 nan 0.000 0.514 247 E N 1.119 121.465 120.200 0.244 0.000 2.398 247 E HA 0.425 4.769 4.350 -0.011 0.000 0.263 247 E C -0.023 176.807 176.600 0.383 0.000 1.046 247 E CA 0.337 56.920 56.400 0.304 0.000 0.908 247 E CB 0.531 30.431 29.700 0.335 0.000 0.963 247 E HN 0.559 nan 8.360 nan 0.000 0.431 248 E N 1.894 122.283 120.200 0.316 0.000 2.222 248 E HA 0.450 4.794 4.350 -0.011 0.000 0.267 248 E C -1.203 175.552 176.600 0.259 0.000 0.884 248 E CA -0.649 55.853 56.400 0.169 0.000 0.764 248 E CB 1.296 31.079 29.700 0.139 0.000 1.169 248 E HN 0.392 nan 8.360 nan 0.000 0.413 249 W N 1.957 123.192 121.300 -0.108 0.000 3.075 249 W HA 0.632 5.285 4.660 -0.010 0.000 0.334 249 W C -2.140 174.227 176.519 -0.253 0.000 1.243 249 W CA -1.007 56.255 57.345 -0.138 0.000 1.170 249 W CB 0.579 30.019 29.460 -0.033 0.000 1.452 249 W HN 0.263 nan 8.180 nan 0.000 0.572 250 L N 2.405 123.601 121.223 -0.045 0.000 2.325 250 L HA 0.728 5.062 4.340 -0.011 0.000 0.278 250 L C -0.494 176.342 176.870 -0.057 0.000 1.023 250 L CA -1.516 53.207 54.840 -0.193 0.000 0.811 250 L CB 1.643 43.580 42.059 -0.203 0.000 1.249 250 L HN 0.341 nan 8.230 nan 0.000 0.431 251 V N 1.096 120.901 119.914 -0.182 0.000 2.357 251 V HA 0.432 4.545 4.120 -0.011 0.000 0.284 251 V C 0.361 176.324 176.094 -0.218 0.000 1.018 251 V CA -0.502 61.709 62.300 -0.149 0.000 0.841 251 V CB 1.551 33.209 31.823 -0.275 0.000 0.991 251 V HN 0.940 nan 8.190 nan 0.000 0.437 252 T N 1.531 115.993 114.554 -0.153 0.000 2.893 252 T HA 0.468 4.811 4.350 -0.011 0.000 0.279 252 T C 1.106 175.779 174.700 -0.044 0.000 0.991 252 T CA -0.494 61.502 62.100 -0.172 0.000 0.950 252 T CB 1.567 70.380 68.868 -0.092 0.000 1.223 252 T HN 0.120 nan 8.240 nan 0.000 0.585 253 V N 1.307 121.225 119.914 0.008 0.000 2.626 253 V HA -0.122 3.992 4.120 -0.011 0.000 0.252 253 V C 2.838 178.965 176.094 0.055 0.000 1.067 253 V CA 1.201 63.527 62.300 0.044 0.000 1.081 253 V CB -1.075 30.789 31.823 0.069 0.000 0.686 253 V HN 0.731 nan 8.190 nan 0.000 0.468 254 Q N 0.118 119.955 119.800 0.062 0.000 2.170 254 Q HA -0.187 4.147 4.340 -0.011 0.000 0.203 254 Q C 1.796 177.829 176.000 0.055 0.000 0.976 254 Q CA 1.521 57.361 55.803 0.062 0.000 0.858 254 Q CB -0.437 28.343 28.738 0.071 0.000 0.907 254 Q HN 0.666 nan 8.270 nan 0.000 0.433 255 D N 0.156 120.588 120.400 0.054 0.000 2.106 255 D HA -0.023 4.611 4.640 -0.011 0.000 0.203 255 D C 0.719 177.069 176.300 0.082 0.000 0.977 255 D CA 1.183 55.224 54.000 0.068 0.000 0.844 255 D CB 0.326 41.171 40.800 0.074 0.000 1.002 255 D HN 0.163 nan 8.370 nan 0.000 0.461 256 T N -0.829 113.776 114.554 0.086 0.000 2.840 256 T HA 0.112 4.455 4.350 -0.011 0.000 0.317 256 T C 0.061 174.805 174.700 0.073 0.000 1.401 256 T CA -0.634 61.520 62.100 0.090 0.000 1.028 256 T CB 1.909 70.858 68.868 0.134 0.000 1.317 256 T HN -0.272 nan 8.240 nan 0.000 0.495 257 E N 0.870 121.106 120.200 0.060 0.000 2.072 257 E HA 0.168 4.512 4.350 -0.011 0.000 0.190 257 E C 0.698 177.329 176.600 0.052 0.000 0.982 257 E CA 0.804 57.233 56.400 0.049 0.000 0.803 257 E CB 0.104 29.826 29.700 0.038 0.000 0.755 257 E HN 0.675 nan 8.360 nan 0.000 0.453 258 A N 0.563 123.418 122.820 0.059 0.000 2.374 258 A HA 0.475 4.789 4.320 -0.011 0.000 0.305 258 A C -1.520 176.119 177.584 0.093 0.000 1.053 258 A CA -0.525 51.549 52.037 0.063 0.000 0.726 258 A CB 1.062 20.081 19.000 0.032 0.000 1.229 258 A HN 0.185 nan 8.150 nan 0.000 0.431 259 H N 1.092 120.168 119.070 0.011 0.000 2.505 259 H HA 0.610 5.159 4.556 -0.011 0.000 0.338 259 H C -1.119 174.215 175.328 0.011 0.000 1.057 259 H CA -0.361 55.700 56.048 0.021 0.000 1.202 259 H CB 1.543 31.322 29.762 0.028 0.000 1.466 259 H HN 0.423 nan 8.280 nan 0.000 0.499 260 V N 7.134 126.878 119.914 -0.283 0.000 2.383 260 V HA 0.269 4.383 4.120 -0.011 0.000 0.275 260 V C -2.153 173.866 176.094 -0.125 0.000 1.036 260 V CA -1.959 60.252 62.300 -0.148 0.000 0.889 260 V CB 0.892 32.631 31.823 -0.140 0.000 0.985 260 V HN 0.821 nan 8.190 nan 0.000 0.459 261 P HA 0.102 nan 4.420 nan 0.000 0.261 261 P C -0.237 177.047 177.300 -0.027 0.000 1.203 261 P CA 0.206 63.342 63.100 0.059 0.000 0.767 261 P CB 0.355 32.068 31.700 0.021 0.000 0.785 262 D N 1.873 122.265 120.400 -0.013 0.000 2.398 262 D HA -0.036 4.598 4.640 -0.011 0.000 0.247 262 D C 1.466 177.636 176.300 -0.217 0.000 1.227 262 D CA -0.355 53.582 54.000 -0.105 0.000 0.980 262 D CB 1.253 42.023 40.800 -0.051 0.000 1.106 262 D HN 0.053 nan 8.370 nan 0.000 0.493 263 V N 2.174 121.872 119.914 -0.361 0.000 2.332 263 V HA -0.274 3.840 4.120 -0.011 0.000 0.248 263 V C 0.970 176.770 176.094 -0.489 0.000 1.055 263 V CA 1.738 63.746 62.300 -0.488 0.000 1.038 263 V CB -0.588 30.816 31.823 -0.697 0.000 0.651 263 V HN 0.512 nan 8.190 nan 0.000 0.450 264 Y N 0.715 120.799 120.300 -0.360 0.000 2.493 264 Y HA 0.463 5.008 4.550 -0.010 0.000 0.275 264 Y C 0.961 176.572 175.900 -0.482 0.000 1.183 264 Y CA -0.845 56.958 58.100 -0.494 0.000 1.258 264 Y CB -0.330 37.659 38.460 -0.785 0.000 1.108 264 Y HN 0.399 nan 8.280 nan 0.000 0.521 265 E N 0.977 121.052 120.200 -0.208 0.000 2.202 265 E HA 0.329 4.673 4.350 -0.011 0.000 0.272 265 E C -0.716 175.853 176.600 -0.052 0.000 0.951 265 E CA -0.705 55.671 56.400 -0.040 0.000 0.813 265 E CB 1.922 31.663 29.700 0.069 0.000 1.151 265 E HN 0.175 nan 8.360 nan 0.000 0.398 266 E N 2.278 122.436 120.200 -0.070 0.000 2.218 266 E HA 0.234 4.577 4.350 -0.011 0.000 0.263 266 E C -1.498 175.036 176.600 -0.109 0.000 0.879 266 E CA -0.653 55.702 56.400 -0.075 0.000 0.762 266 E CB 2.079 31.746 29.700 -0.054 0.000 1.166 266 E HN 0.242 nan 8.360 nan 0.000 0.415 267 V N 6.171 126.033 119.914 -0.086 0.000 2.508 267 V HA 0.089 4.202 4.120 -0.011 0.000 0.281 267 V C 0.165 176.203 176.094 -0.094 0.000 1.041 267 V CA 0.312 62.558 62.300 -0.089 0.000 1.016 267 V CB 0.943 32.730 31.823 -0.061 0.000 0.984 267 V HN 0.825 nan 8.190 nan 0.000 0.478 268 L N 6.328 127.485 121.223 -0.110 0.000 2.537 268 L HA 0.703 5.037 4.340 -0.011 0.000 0.224 268 L C 0.911 177.694 176.870 -0.146 0.000 1.065 268 L CA 1.276 56.020 54.840 -0.159 0.000 0.860 268 L CB 0.141 42.026 42.059 -0.291 0.000 1.086 268 L HN 0.980 nan 8.230 nan 0.000 0.482 269 G N -1.585 107.161 108.800 -0.091 0.000 2.341 269 G HA2 0.313 4.267 3.960 -0.011 0.000 0.293 269 G HA3 0.313 4.267 3.960 -0.011 0.000 0.293 269 G C -1.930 172.957 174.900 -0.023 0.000 1.298 269 G CA -0.598 44.465 45.100 -0.062 0.000 0.868 269 G HN -0.274 nan 8.290 nan 0.000 0.540 270 V N 0.258 120.161 119.914 -0.017 0.000 2.417 270 V HA 0.585 4.699 4.120 -0.011 0.000 0.291 270 V C 0.210 176.315 176.094 0.019 0.000 1.024 270 V CA -0.723 61.572 62.300 -0.009 0.000 0.861 270 V CB 1.364 33.181 31.823 -0.010 0.000 0.985 270 V HN 0.724 nan 8.190 nan 0.000 0.436 271 V N 7.986 127.920 119.914 0.033 0.000 2.383 271 V HA 0.355 4.468 4.120 -0.011 0.000 0.275 271 V C -1.905 174.297 176.094 0.179 0.000 1.036 271 V CA -1.647 60.709 62.300 0.094 0.000 0.889 271 V CB 1.564 33.456 31.823 0.116 0.000 0.985 271 V HN 0.740 nan 8.190 nan 0.000 0.459 272 P HA 0.254 nan 4.420 nan 0.000 0.274 272 P C -0.137 177.213 177.300 0.083 0.000 1.231 272 P CA -0.318 62.854 63.100 0.121 0.000 0.790 272 P CB 1.389 33.101 31.700 0.020 0.000 0.951 273 I N 1.250 121.761 120.570 -0.099 0.000 2.575 273 I HA 0.063 4.226 4.170 -0.011 0.000 0.285 273 I C 0.113 175.960 176.117 -0.449 0.000 1.085 273 I CA 0.139 61.092 61.300 -0.579 0.000 1.403 273 I CB 0.643 38.170 38.000 -0.788 0.000 1.409 273 I HN 0.241 nan 8.210 nan 0.000 0.557 274 T N 5.177 119.354 114.554 -0.629 0.000 2.891 274 T HA 0.131 4.474 4.350 -0.011 0.000 0.315 274 T C -0.024 174.355 174.700 -0.535 0.000 1.054 274 T CA -0.274 61.463 62.100 -0.605 0.000 0.958 274 T CB 0.156 68.493 68.868 -0.885 0.000 1.008 274 T HN 0.639 nan 8.240 nan 0.000 0.521 275 T N 4.583 118.943 114.554 -0.324 0.000 2.845 275 T HA 0.671 5.014 4.350 -0.011 0.000 0.288 275 T C -0.461 174.163 174.700 -0.128 0.000 0.980 275 T CA -0.628 61.352 62.100 -0.200 0.000 1.071 275 T CB 0.096 68.873 68.868 -0.152 0.000 0.941 275 T HN 0.399 nan 8.240 nan 0.000 0.487 276 L N 3.723 124.931 121.223 -0.026 0.000 2.370 276 L HA 0.748 5.081 4.340 -0.011 0.000 0.266 276 L C 0.867 177.820 176.870 0.138 0.000 1.002 276 L CA -1.171 53.709 54.840 0.067 0.000 0.818 276 L CB 2.245 44.382 42.059 0.130 0.000 1.325 276 L HN 0.796 nan 8.230 nan 0.000 0.418 277 G N -0.107 108.863 108.800 0.284 0.000 2.613 277 G HA2 0.524 4.478 3.960 -0.011 0.000 0.303 277 G HA3 0.524 4.478 3.960 -0.011 0.000 0.303 277 G C -1.853 173.096 174.900 0.083 0.000 1.312 277 G CA -0.295 44.908 45.100 0.172 0.000 1.036 277 G HN 0.476 nan 8.290 nan 0.000 0.513 278 P HA 0.079 nan 4.420 nan 0.000 0.219 278 P C 1.200 178.485 177.300 -0.026 0.000 1.146 278 P CA 2.375 65.476 63.100 0.001 0.000 0.808 278 P CB -0.213 31.482 31.700 -0.008 0.000 0.779 279 R N -1.078 119.348 120.500 -0.123 0.000 2.791 279 R HA 0.454 4.788 4.340 -0.011 0.000 0.357 279 R C -0.236 175.921 176.300 -0.237 0.000 1.173 279 R CA -0.237 55.765 56.100 -0.163 0.000 1.060 279 R CB -1.428 28.752 30.300 -0.199 0.000 1.406 279 R HN 0.672 nan 8.270 nan 0.000 0.580 280 H N -0.848 118.272 119.070 0.082 0.000 2.768 280 H HA 0.686 5.235 4.556 -0.010 0.000 0.371 280 H C -1.134 174.305 175.328 0.184 0.000 1.151 280 H CA -0.924 55.177 56.048 0.089 0.000 1.165 280 H CB 2.131 31.907 29.762 0.023 0.000 1.722 280 H HN 0.517 nan 8.280 nan 0.000 0.543 281 Y N -0.079 120.310 120.300 0.148 0.000 2.625 281 Y HA 0.651 5.195 4.550 -0.010 0.000 0.338 281 Y C -1.403 174.541 175.900 0.074 0.000 1.123 281 Y CA -1.405 56.749 58.100 0.090 0.000 1.046 281 Y CB 0.962 39.452 38.460 0.050 0.000 1.299 281 Y HN 0.889 nan 8.280 nan 0.000 0.464 282 C N 0.658 119.987 119.300 0.048 0.000 3.086 282 C HA 0.906 5.359 4.460 -0.011 0.000 0.311 282 C C -1.292 173.757 174.990 0.099 0.000 1.260 282 C CA -0.992 57.998 59.018 -0.046 0.000 1.426 282 C CB 1.112 28.861 27.740 0.016 0.000 1.826 282 C HN 0.902 nan 8.230 nan 0.000 0.474 283 V N 2.482 122.432 119.914 0.059 0.000 2.459 283 V HA 0.517 4.631 4.120 -0.011 0.000 0.295 283 V C -0.061 176.079 176.094 0.077 0.000 1.029 283 V CA -0.291 62.065 62.300 0.094 0.000 0.874 283 V CB 1.443 33.326 31.823 0.100 0.000 0.985 283 V HN 0.802 nan 8.190 nan 0.000 0.438 284 I N 5.554 126.173 120.570 0.080 0.000 2.339 284 I HA 0.337 4.500 4.170 -0.011 0.000 0.290 284 I C -0.644 175.509 176.117 0.061 0.000 0.994 284 I CA -0.600 60.748 61.300 0.080 0.000 1.191 284 I CB 1.356 39.412 38.000 0.092 0.000 1.343 284 I HN 0.262 nan 8.210 nan 0.000 0.458 285 L N 5.299 126.555 121.223 0.056 0.000 2.371 285 L HA 0.264 4.597 4.340 -0.011 0.000 0.272 285 L C 0.225 177.124 176.870 0.049 0.000 1.124 285 L CA -0.118 54.750 54.840 0.047 0.000 0.816 285 L CB 0.019 42.102 42.059 0.040 0.000 1.129 285 L HN 0.616 nan 8.230 nan 0.000 0.448 286 D N 0.767 121.192 120.400 0.043 0.000 2.803 286 D HA -0.130 4.504 4.640 -0.011 0.000 0.233 286 D C -2.233 174.096 176.300 0.047 0.000 1.182 286 D CA 0.235 54.260 54.000 0.042 0.000 0.726 286 D CB -0.881 39.944 40.800 0.042 0.000 0.987 286 D HN 0.356 nan 8.370 nan 0.000 0.412 287 P HA 0.061 nan 4.420 nan 0.000 0.278 287 P C 0.377 177.700 177.300 0.039 0.000 1.238 287 P CA -0.585 62.540 63.100 0.042 0.000 0.794 287 P CB 0.784 32.500 31.700 0.027 0.000 0.955 288 M N 2.226 121.852 119.600 0.044 0.000 2.217 288 M HA 0.269 4.742 4.480 -0.011 0.000 0.352 288 M C 0.728 177.046 176.300 0.029 0.000 1.376 288 M CA 0.256 55.582 55.300 0.043 0.000 1.107 288 M CB 0.077 32.709 32.600 0.054 0.000 1.723 288 M HN 0.467 nan 8.290 nan 0.000 0.461 289 G N 4.672 113.488 108.800 0.026 0.000 2.621 289 G HA2 0.307 4.261 3.960 -0.011 0.000 0.271 289 G HA3 0.307 4.261 3.960 -0.011 0.000 0.271 289 G C -1.883 173.026 174.900 0.014 0.000 1.236 289 G CA -0.969 44.142 45.100 0.017 0.000 0.958 289 G HN 0.623 nan 8.290 nan 0.000 0.512 290 P HA -0.052 nan 4.420 nan 0.000 0.226 290 P C 0.600 177.901 177.300 0.003 0.000 1.153 290 P CA 1.298 64.400 63.100 0.003 0.000 0.777 290 P CB 0.108 31.808 31.700 -0.001 0.000 0.794 291 D N -1.154 119.249 120.400 0.006 0.000 2.347 291 D HA 0.109 4.742 4.640 -0.011 0.000 0.213 291 D C 1.422 177.730 176.300 0.012 0.000 0.985 291 D CA 0.730 54.733 54.000 0.006 0.000 0.879 291 D CB -0.980 39.824 40.800 0.008 0.000 0.919 291 D HN 0.224 nan 8.370 nan 0.000 0.526 292 G N -0.155 108.658 108.800 0.021 0.000 2.132 292 G HA2 -0.268 3.686 3.960 -0.011 0.000 0.228 292 G HA3 -0.268 3.686 3.960 -0.011 0.000 0.228 292 G C -0.164 174.765 174.900 0.048 0.000 1.000 292 G CA -0.030 45.092 45.100 0.036 0.000 0.693 292 G HN 0.456 nan 8.290 nan 0.000 0.515 293 K N 0.189 120.614 120.400 0.041 0.000 2.371 293 K HA 0.408 4.722 4.320 -0.011 0.000 0.251 293 K C -0.423 176.202 176.600 0.042 0.000 0.934 293 K CA -1.099 55.215 56.287 0.044 0.000 0.798 293 K CB 1.066 33.588 32.500 0.036 0.000 1.204 293 K HN 0.076 nan 8.250 nan 0.000 0.427 294 N N 2.841 121.569 118.700 0.047 0.000 2.452 294 N HA -0.020 4.713 4.740 -0.011 0.000 0.266 294 N C -0.604 174.928 175.510 0.036 0.000 1.209 294 N CA 0.224 53.300 53.050 0.045 0.000 0.929 294 N CB 0.665 39.182 38.487 0.050 0.000 1.063 294 N HN 0.434 nan 8.380 nan 0.000 0.472 295 Q N 2.354 122.173 119.800 0.033 0.000 2.409 295 Q HA 0.151 4.485 4.340 -0.011 0.000 0.240 295 Q C -0.056 175.961 176.000 0.029 0.000 1.226 295 Q CA -0.057 55.763 55.803 0.028 0.000 0.895 295 Q CB 0.122 28.875 28.738 0.025 0.000 1.491 295 Q HN 0.353 nan 8.270 nan 0.000 0.509 296 L N 1.804 123.044 121.223 0.028 0.000 2.534 296 L HA 0.059 4.393 4.340 -0.011 0.000 0.271 296 L C 1.254 178.139 176.870 0.026 0.000 1.178 296 L CA 0.560 55.417 54.840 0.027 0.000 0.907 296 L CB 0.086 42.160 42.059 0.026 0.000 1.164 296 L HN 0.948 nan 8.230 nan 0.000 0.482 297 G N 1.785 110.602 108.800 0.027 0.000 2.149 297 G HA2 -0.179 3.775 3.960 -0.011 0.000 0.235 297 G HA3 -0.179 3.775 3.960 -0.011 0.000 0.235 297 G C -0.003 174.913 174.900 0.028 0.000 1.018 297 G CA -0.494 44.622 45.100 0.027 0.000 0.728 297 G HN 0.508 nan 8.290 nan 0.000 0.508 298 Q N -0.653 119.165 119.800 0.030 0.000 2.416 298 Q HA 0.716 5.049 4.340 -0.011 0.000 0.279 298 Q C -0.075 175.945 176.000 0.034 0.000 1.101 298 Q CA -0.456 55.365 55.803 0.030 0.000 0.830 298 Q CB 1.894 30.648 28.738 0.027 0.000 1.402 298 Q HN 0.426 nan 8.270 nan 0.000 0.445 299 K N 0.804 121.225 120.400 0.035 0.000 2.422 299 K HA 0.548 4.861 4.320 -0.011 0.000 0.251 299 K C -0.798 175.824 176.600 0.036 0.000 0.933 299 K CA -0.658 55.653 56.287 0.041 0.000 0.798 299 K CB 2.982 35.511 32.500 0.049 0.000 1.238 299 K HN 0.298 nan 8.250 nan 0.000 0.428 300 R N 2.229 122.751 120.500 0.037 0.000 2.621 300 R HA 0.453 4.787 4.340 -0.011 0.000 0.292 300 R C -1.432 174.890 176.300 0.037 0.000 0.969 300 R CA -0.637 55.476 56.100 0.022 0.000 0.887 300 R CB 1.735 32.034 30.300 -0.003 0.000 1.180 300 R HN 0.360 nan 8.270 nan 0.000 0.450 301 V N 4.685 124.619 119.914 0.034 0.000 2.398 301 V HA 0.409 4.523 4.120 -0.011 0.000 0.286 301 V C -0.313 175.803 176.094 0.036 0.000 1.026 301 V CA -0.712 61.631 62.300 0.071 0.000 0.868 301 V CB 1.672 33.536 31.823 0.069 0.000 0.982 301 V HN 0.455 nan 8.190 nan 0.000 0.443 302 V N 5.922 125.878 119.914 0.069 0.000 2.495 302 V HA 0.709 4.822 4.120 -0.011 0.000 0.298 302 V C -0.105 176.066 176.094 0.130 0.000 1.031 302 V CA -0.645 61.672 62.300 0.027 0.000 0.871 302 V CB 1.686 33.456 31.823 -0.089 0.000 0.988 302 V HN 1.079 nan 8.190 nan 0.000 0.432 303 K N 1.788 122.243 120.400 0.091 0.000 2.367 303 K HA 0.841 5.154 4.320 -0.011 0.000 0.272 303 K C 0.337 176.987 176.600 0.083 0.000 1.046 303 K CA -0.384 55.976 56.287 0.121 0.000 0.895 303 K CB 1.400 33.944 32.500 0.073 0.000 1.512 303 K HN 1.280 nan 8.250 nan 0.000 0.433 304 G N 0.508 109.356 108.800 0.079 0.000 2.298 304 G HA2 -0.296 3.658 3.960 -0.011 0.000 0.287 304 G HA3 -0.296 3.658 3.960 -0.011 0.000 0.287 304 G C -0.260 174.676 174.900 0.059 0.000 1.075 304 G CA 0.800 45.931 45.100 0.052 0.000 0.960 304 G HN 0.933 nan 8.290 nan 0.000 0.502 305 E N -1.277 118.972 120.200 0.081 0.000 2.811 305 E HA -0.206 4.138 4.350 -0.011 0.000 0.150 305 E C -0.014 176.633 176.600 0.077 0.000 1.823 305 E CA 1.503 57.950 56.400 0.078 0.000 0.661 305 E CB -0.576 29.156 29.700 0.053 0.000 1.086 305 E HN 0.783 nan 8.360 nan 0.000 0.354 306 K N 1.715 122.180 120.400 0.108 0.000 2.468 306 K HA 0.440 4.754 4.320 -0.011 0.000 0.252 306 K C -1.379 175.322 176.600 0.167 0.000 0.932 306 K CA -0.695 55.669 56.287 0.128 0.000 0.794 306 K CB 1.785 34.364 32.500 0.132 0.000 1.241 306 K HN 0.145 nan 8.250 nan 0.000 0.428 307 S N 3.733 119.504 115.700 0.118 0.000 2.433 307 S HA 0.618 5.082 4.470 -0.011 0.000 0.310 307 S C -1.113 173.543 174.600 0.093 0.000 1.097 307 S CA -0.703 57.508 58.200 0.018 0.000 1.103 307 S CB 0.122 63.284 63.200 -0.063 0.000 0.992 307 S HN 0.492 nan 8.310 nan 0.000 0.469 308 F N 0.233 120.073 119.950 -0.183 0.000 2.686 308 F HA 0.797 5.318 4.527 -0.011 0.000 0.311 308 F C -1.750 173.894 175.800 -0.261 0.000 1.128 308 F CA -1.714 56.200 58.000 -0.143 0.000 0.946 308 F CB 0.704 39.690 39.000 -0.023 0.000 1.336 308 F HN 0.304 nan 8.300 nan 0.000 0.457 309 F N 2.063 122.057 119.950 0.074 0.000 2.397 309 F HA 0.539 5.060 4.527 -0.010 0.000 0.331 309 F C -0.134 175.723 175.800 0.096 0.000 1.090 309 F CA -0.882 57.102 58.000 -0.026 0.000 1.065 309 F CB 1.553 40.561 39.000 0.013 0.000 1.184 309 F HN 0.455 nan 8.300 nan 0.000 0.499 310 L N 4.266 125.606 121.223 0.195 0.000 2.369 310 L HA 0.186 4.519 4.340 -0.011 0.000 0.279 310 L C 0.063 177.045 176.870 0.188 0.000 1.108 310 L CA -0.122 54.838 54.840 0.200 0.000 0.852 310 L CB -0.126 41.995 42.059 0.102 0.000 1.169 310 L HN 0.447 nan 8.230 nan 0.000 0.452 311 Q N 5.864 125.777 119.800 0.188 0.000 2.474 311 Q HA 0.151 4.484 4.340 -0.011 0.000 0.256 311 Q C -2.091 173.965 176.000 0.094 0.000 1.048 311 Q CA -1.515 54.356 55.803 0.114 0.000 0.922 311 Q CB -0.165 28.640 28.738 0.113 0.000 1.288 311 Q HN 0.458 nan 8.270 nan 0.000 0.484 312 P HA 0.000 nan 4.420 nan 0.000 0.263 312 P C 0.317 177.700 177.300 0.137 0.000 1.195 312 P CA 0.985 64.173 63.100 0.147 0.000 0.762 312 P CB 0.171 31.908 31.700 0.062 0.000 0.799 313 G N 1.722 110.607 108.800 0.141 0.000 2.137 313 G HA2 -0.216 3.737 3.960 -0.011 0.000 0.237 313 G HA3 -0.216 3.737 3.960 -0.011 0.000 0.237 313 G C -0.165 174.783 174.900 0.081 0.000 1.002 313 G CA -0.364 44.792 45.100 0.093 0.000 0.702 313 G HN 0.540 nan 8.290 nan 0.000 0.515 314 E N -0.629 119.626 120.200 0.092 0.000 2.227 314 E HA 0.755 5.099 4.350 -0.011 0.000 0.268 314 E C 0.240 176.887 176.600 0.078 0.000 0.907 314 E CA -0.865 55.587 56.400 0.088 0.000 0.786 314 E CB 1.529 31.297 29.700 0.112 0.000 1.191 314 E HN 0.332 nan 8.360 nan 0.000 0.411 315 R N 1.227 121.768 120.500 0.068 0.000 2.740 315 R HA 0.423 4.756 4.340 -0.011 0.000 0.273 315 R C -1.367 174.963 176.300 0.051 0.000 0.998 315 R CA -0.992 55.138 56.100 0.050 0.000 0.900 315 R CB 1.279 31.600 30.300 0.035 0.000 1.223 315 R HN 0.231 nan 8.270 nan 0.000 0.466 316 L N 1.735 122.978 121.223 0.033 0.000 2.312 316 L HA 0.208 4.542 4.340 -0.011 0.000 0.281 316 L C 1.524 178.399 176.870 0.008 0.000 1.070 316 L CA 0.445 55.299 54.840 0.023 0.000 0.805 316 L CB 1.248 43.305 42.059 -0.004 0.000 1.174 316 L HN 0.747 nan 8.230 nan 0.000 0.434 317 E N 2.332 122.538 120.200 0.010 0.000 2.046 317 E HA -0.065 4.278 4.350 -0.011 0.000 0.190 317 E C 1.002 177.596 176.600 -0.010 0.000 0.982 317 E CA 0.940 57.345 56.400 0.009 0.000 0.800 317 E CB 0.297 30.012 29.700 0.025 0.000 0.756 317 E HN 0.460 nan 8.360 nan 0.000 0.449 318 R N -0.806 119.672 120.500 -0.035 0.000 2.661 318 R HA 0.179 4.512 4.340 -0.011 0.000 0.429 318 R C 0.102 176.348 176.300 -0.089 0.000 1.044 318 R CA 0.355 56.422 56.100 -0.054 0.000 1.065 318 R CB 0.550 30.818 30.300 -0.053 0.000 1.377 318 R HN 0.353 nan 8.270 nan 0.000 0.600 319 G N 1.374 110.126 108.800 -0.080 0.000 2.574 319 G HA2 -0.340 3.613 3.960 -0.011 0.000 0.286 319 G HA3 -0.340 3.613 3.960 -0.011 0.000 0.286 319 G C -0.219 174.593 174.900 -0.147 0.000 1.212 319 G CA 0.145 45.184 45.100 -0.101 0.000 0.979 319 G HN 0.199 nan 8.290 nan 0.000 0.557 320 I N 2.173 122.636 120.570 -0.179 0.000 2.281 320 I HA 0.330 4.493 4.170 -0.011 0.000 0.293 320 I C 0.806 176.776 176.117 -0.244 0.000 1.085 320 I CA 0.279 61.434 61.300 -0.242 0.000 1.257 320 I CB 1.125 38.924 38.000 -0.335 0.000 1.430 320 I HN 0.420 nan 8.210 nan 0.000 0.489 321 Q N 4.474 124.070 119.800 -0.340 0.000 2.259 321 Q HA 0.292 4.626 4.340 -0.011 0.000 0.246 321 Q C -0.788 175.088 176.000 -0.207 0.000 0.920 321 Q CA -0.770 54.792 55.803 -0.402 0.000 0.895 321 Q CB 1.394 29.640 28.738 -0.819 0.000 1.220 321 Q HN 0.434 nan 8.270 nan 0.000 0.439 322 D N 1.338 121.694 120.400 -0.074 0.000 2.264 322 D HA 0.113 4.747 4.640 -0.011 0.000 0.250 322 D C -0.469 175.892 176.300 0.102 0.000 1.113 322 D CA -0.180 53.848 54.000 0.046 0.000 0.871 322 D CB 1.363 42.144 40.800 -0.032 0.000 1.167 322 D HN 0.164 nan 8.370 nan 0.000 0.447 323 V N 3.471 123.500 119.914 0.191 0.000 2.529 323 V HA -0.138 3.976 4.120 -0.011 0.000 0.292 323 V C 0.110 176.237 176.094 0.054 0.000 1.028 323 V CA 0.031 62.437 62.300 0.176 0.000 1.074 323 V CB -0.480 31.404 31.823 0.102 0.000 0.958 323 V HN 0.390 nan 8.190 nan 0.000 0.481 324 Y N 3.957 124.326 120.300 0.114 0.000 2.783 324 Y HA 0.136 4.680 4.550 -0.011 0.000 0.359 324 Y C 0.524 176.480 175.900 0.095 0.000 1.220 324 Y CA 0.513 58.686 58.100 0.122 0.000 1.649 324 Y CB 0.406 38.979 38.460 0.188 0.000 1.273 324 Y HN 0.431 nan 8.280 nan 0.000 0.506 325 V N 7.004 127.013 119.914 0.159 0.000 2.406 325 V HA 0.396 4.509 4.120 -0.011 0.000 0.272 325 V C -0.677 175.482 176.094 0.107 0.000 1.043 325 V CA -0.619 61.745 62.300 0.108 0.000 0.915 325 V CB 0.356 32.209 31.823 0.049 0.000 0.988 325 V HN 0.537 nan 8.190 nan 0.000 0.466 326 L N 6.717 127.998 121.223 0.097 0.000 2.334 326 L HA 0.661 4.995 4.340 -0.011 0.000 0.276 326 L C 0.510 177.407 176.870 0.045 0.000 1.014 326 L CA 0.359 55.241 54.840 0.070 0.000 0.815 326 L CB 2.190 44.284 42.059 0.057 0.000 1.268 326 L HN 0.836 nan 8.230 nan 0.000 0.428 327 S N 0.276 115.996 115.700 0.033 0.000 2.718 327 S HA 0.377 4.840 4.470 -0.011 0.000 0.292 327 S C 0.699 175.309 174.600 0.016 0.000 1.125 327 S CA -0.660 57.554 58.200 0.023 0.000 1.013 327 S CB 0.700 63.911 63.200 0.019 0.000 1.192 327 S HN 0.628 nan 8.310 nan 0.000 0.535 328 E N 0.095 120.302 120.200 0.013 0.000 2.409 328 E HA -0.090 4.254 4.350 -0.011 0.000 0.198 328 E C 1.436 178.039 176.600 0.006 0.000 1.024 328 E CA 0.800 57.205 56.400 0.009 0.000 0.861 328 E CB -0.096 29.609 29.700 0.008 0.000 0.788 328 E HN 0.584 nan 8.360 nan 0.000 0.521 329 Q N -0.329 119.475 119.800 0.006 0.000 2.246 329 Q HA 0.110 4.444 4.340 -0.011 0.000 0.222 329 Q C 0.089 176.090 176.000 0.001 0.000 0.851 329 Q CA -0.071 55.734 55.803 0.003 0.000 0.945 329 Q CB 0.874 29.614 28.738 0.004 0.000 1.122 329 Q HN 0.185 nan 8.270 nan 0.000 0.508 330 Q N 0.024 119.827 119.800 0.005 0.000 2.259 330 Q HA 0.512 4.845 4.340 -0.011 0.000 0.249 330 Q C -0.306 175.687 176.000 -0.012 0.000 0.914 330 Q CA -0.308 55.498 55.803 0.005 0.000 0.904 330 Q CB 1.590 30.342 28.738 0.023 0.000 1.213 330 Q HN 0.129 nan 8.270 nan 0.000 0.428 331 G N 1.108 109.891 108.800 -0.028 0.000 2.660 331 G HA2 0.650 4.604 3.960 -0.011 0.000 0.294 331 G HA3 0.650 4.604 3.960 -0.011 0.000 0.294 331 G C -1.874 172.963 174.900 -0.104 0.000 1.369 331 G CA -0.482 44.578 45.100 -0.067 0.000 0.912 331 G HN 0.334 nan 8.290 nan 0.000 0.479 332 L N 0.305 121.417 121.223 -0.184 0.000 2.385 332 L HA 0.529 4.862 4.340 -0.011 0.000 0.273 332 L C -0.683 175.994 176.870 -0.321 0.000 0.990 332 L CA -0.698 53.982 54.840 -0.267 0.000 0.821 332 L CB 2.081 43.899 42.059 -0.402 0.000 1.279 332 L HN 0.480 nan 8.230 nan 0.000 0.412 333 L N 4.906 125.952 121.223 -0.295 0.000 2.261 333 L HA 0.531 4.865 4.340 -0.011 0.000 0.289 333 L C -1.026 175.564 176.870 -0.467 0.000 1.059 333 L CA 0.255 54.890 54.840 -0.341 0.000 0.816 333 L CB 0.307 42.233 42.059 -0.221 0.000 1.191 333 L HN 0.442 nan 8.230 nan 0.000 0.431 334 L N 5.150 125.912 121.223 -0.768 0.000 2.325 334 L HA 0.580 4.913 4.340 -0.011 0.000 0.278 334 L C -0.168 176.097 176.870 -1.009 0.000 1.023 334 L CA -0.692 53.577 54.840 -0.951 0.000 0.811 334 L CB 1.598 42.864 42.059 -1.322 0.000 1.249 334 L HN 0.550 nan 8.230 nan 0.000 0.431 335 K N 1.849 121.887 120.400 -0.603 0.000 2.324 335 K HA 0.706 5.020 4.320 -0.011 0.000 0.253 335 K C -1.049 175.473 176.600 -0.130 0.000 0.932 335 K CA -0.622 55.466 56.287 -0.331 0.000 0.799 335 K CB 2.067 34.467 32.500 -0.166 0.000 1.154 335 K HN 0.687 nan 8.250 nan 0.000 0.425 336 A N 4.898 127.771 122.820 0.089 0.000 2.320 336 A HA 0.291 4.605 4.320 -0.011 0.000 0.287 336 A C 0.690 178.339 177.584 0.107 0.000 1.181 336 A CA -0.455 51.702 52.037 0.199 0.000 0.831 336 A CB 0.142 19.331 19.000 0.315 0.000 1.102 336 A HN 0.899 nan 8.150 nan 0.000 0.513 337 L N 1.012 122.288 121.223 0.088 0.000 2.307 337 L HA 0.063 4.396 4.340 -0.011 0.000 0.211 337 L C 1.221 178.130 176.870 0.066 0.000 1.099 337 L CA 0.735 55.612 54.840 0.063 0.000 0.816 337 L CB -0.225 41.865 42.059 0.052 0.000 0.952 337 L HN 0.944 nan 8.230 nan 0.000 0.455 338 Q N -1.852 117.996 119.800 0.080 0.000 2.534 338 Q HA 0.463 4.797 4.340 -0.011 0.000 0.290 338 Q C -2.826 173.223 176.000 0.081 0.000 0.991 338 Q CA -2.205 53.639 55.803 0.069 0.000 0.783 338 Q CB 1.159 29.929 28.738 0.054 0.000 1.470 338 Q HN -0.288 nan 8.270 nan 0.000 0.406 339 P HA 0.004 nan 4.420 nan 0.000 0.263 339 P C -1.138 176.196 177.300 0.057 0.000 1.168 339 P CA 0.611 63.745 63.100 0.056 0.000 0.759 339 P CB 0.304 32.024 31.700 0.033 0.000 0.782 340 L N 1.050 122.306 121.223 0.054 0.000 2.322 340 L HA 0.770 5.104 4.340 -0.011 0.000 0.252 340 L C 0.682 177.547 176.870 -0.008 0.000 1.055 340 L CA -0.717 54.153 54.840 0.049 0.000 0.849 340 L CB 1.798 43.920 42.059 0.104 0.000 1.446 340 L HN 0.293 nan 8.230 nan 0.000 0.416 349 V N 1.800 121.571 119.914 -0.239 0.000 3.003 349 V HA 0.769 4.883 4.120 -0.011 0.000 0.305 349 V C 1.107 176.879 176.094 -0.536 0.000 1.078 349 V CA 0.352 62.452 62.300 -0.334 0.000 1.083 349 V CB 1.486 33.110 31.823 -0.331 0.000 1.039 349 V HN 1.781 nan 8.190 nan 0.000 0.481 350 A N 5.369 127.935 122.820 -0.423 0.000 2.440 350 A HA 0.435 4.749 4.320 -0.011 0.000 0.251 350 A C -0.156 177.081 177.584 -0.577 0.000 1.089 350 A CA -0.123 51.685 52.037 -0.381 0.000 0.779 350 A CB -0.111 18.770 19.000 -0.199 0.000 1.022 350 A HN 0.960 nan 8.150 nan 0.000 0.492 351 H N 1.774 120.709 119.070 -0.226 0.000 2.495 351 H HA 0.289 4.838 4.556 -0.011 0.000 0.348 351 H C 0.169 175.454 175.328 -0.072 0.000 1.113 351 H CA -0.369 55.556 56.048 -0.204 0.000 1.195 351 H CB 1.613 31.145 29.762 -0.384 0.000 1.521 351 H HN 0.875 nan 8.280 nan 0.000 0.509 352 Q N 1.145 120.998 119.800 0.087 0.000 2.823 352 Q HA 0.296 4.629 4.340 -0.011 0.000 0.426 352 Q C 1.514 177.567 176.000 0.089 0.000 1.118 352 Q CA 0.182 56.023 55.803 0.063 0.000 0.461 352 Q CB 0.297 29.060 28.738 0.041 0.000 5.137 352 Q HN 0.713 nan 8.270 nan 0.000 0.311 353 A N 0.286 123.152 122.820 0.077 0.000 1.935 353 A HA 0.114 4.428 4.320 -0.011 0.000 0.211 353 A C 1.404 179.044 177.584 0.093 0.000 1.388 353 A CA 1.083 53.163 52.037 0.073 0.000 0.600 353 A CB -1.221 17.811 19.000 0.052 0.000 1.011 353 A HN 0.627 nan 8.150 nan 0.000 0.481 354 G N 0.716 109.566 108.800 0.083 0.000 4.084 354 G HA2 0.422 4.376 3.960 -0.011 0.000 0.293 354 G HA3 0.422 4.376 3.960 -0.011 0.000 0.293 354 G C -0.919 174.045 174.900 0.106 0.000 1.303 354 G CA -0.233 44.916 45.100 0.081 0.000 1.289 354 G HN 0.326 nan 8.290 nan 0.000 0.609 355 D N 0.791 121.294 120.400 0.173 0.000 2.372 355 D HA 0.295 4.929 4.640 -0.011 0.000 0.243 355 D C 0.561 177.034 176.300 0.288 0.000 1.121 355 D CA 0.463 54.606 54.000 0.239 0.000 0.898 355 D CB 1.284 42.269 40.800 0.309 0.000 1.202 355 D HN 0.167 nan 8.370 nan 0.000 0.428 356 R N 1.293 121.939 120.500 0.244 0.000 2.621 356 R HA 0.619 4.952 4.340 -0.011 0.000 0.292 356 R C -0.914 175.536 176.300 0.250 0.000 0.969 356 R CA -1.017 55.142 56.100 0.098 0.000 0.887 356 R CB 2.108 32.392 30.300 -0.027 0.000 1.180 356 R HN 0.597 nan 8.270 nan 0.000 0.450 357 W N 1.747 122.961 121.300 -0.142 0.000 3.137 357 W HA 0.534 5.187 4.660 -0.011 0.000 0.324 357 W C -2.112 174.337 176.519 -0.118 0.000 1.253 357 W CA -1.252 56.029 57.345 -0.107 0.000 1.183 357 W CB 0.617 30.016 29.460 -0.101 0.000 1.424 357 W HN 0.301 nan 8.180 nan 0.000 0.566 358 L N 3.695 124.943 121.223 0.042 0.000 2.295 358 L HA 0.616 4.949 4.340 -0.011 0.000 0.285 358 L C -0.858 176.008 176.870 -0.008 0.000 1.035 358 L CA -0.932 53.864 54.840 -0.074 0.000 0.806 358 L CB 0.866 42.903 42.059 -0.037 0.000 1.214 358 L HN 0.440 nan 8.230 nan 0.000 0.426 359 I N 5.449 125.942 120.570 -0.129 0.000 2.355 359 I HA 0.411 4.574 4.170 -0.011 0.000 0.288 359 I C 0.227 176.277 176.117 -0.112 0.000 0.999 359 I CA -0.359 60.875 61.300 -0.111 0.000 1.163 359 I CB 1.300 39.138 38.000 -0.270 0.000 1.316 359 I HN 0.662 nan 8.210 nan 0.000 0.454 360 R N 2.845 123.314 120.500 -0.051 0.000 2.500 360 R HA 0.610 4.943 4.340 -0.011 0.000 0.277 360 R C 0.610 176.894 176.300 -0.026 0.000 1.026 360 R CA -0.419 55.660 56.100 -0.035 0.000 1.058 360 R CB 1.503 31.796 30.300 -0.012 0.000 1.078 360 R HN 0.784 nan 8.270 nan 0.000 0.509 361 G N 1.451 110.243 108.800 -0.013 0.000 2.525 361 G HA2 0.365 4.318 3.960 -0.011 0.000 0.287 361 G HA3 0.365 4.318 3.960 -0.011 0.000 0.287 361 G C -2.287 172.619 174.900 0.011 0.000 1.350 361 G CA -1.020 44.083 45.100 0.006 0.000 1.039 361 G HN 0.391 nan 8.290 nan 0.000 0.513 362 P HA 0.468 nan 4.420 nan 0.000 0.287 362 P C -1.175 176.147 177.300 0.037 0.000 1.281 362 P CA -0.278 62.838 63.100 0.026 0.000 0.781 362 P CB 1.657 33.371 31.700 0.023 0.000 0.903 363 L N 1.418 122.673 121.223 0.053 0.000 2.513 363 L HA 0.338 4.672 4.340 -0.011 0.000 0.261 363 L C -0.384 176.550 176.870 0.107 0.000 0.945 363 L CA -0.454 54.432 54.840 0.078 0.000 0.848 363 L CB 2.459 44.572 42.059 0.089 0.000 1.334 363 L HN 0.298 nan 8.230 nan 0.000 0.407 364 E N 3.210 123.468 120.200 0.097 0.000 1.892 364 E HA 0.087 4.431 4.350 -0.011 0.000 0.271 364 E C -1.513 175.156 176.600 0.115 0.000 1.146 364 E CA -0.354 56.102 56.400 0.093 0.000 1.096 364 E CB 0.151 29.880 29.700 0.048 0.000 1.155 364 E HN 0.501 nan 8.360 nan 0.000 0.458 365 Y N 2.584 122.906 120.300 0.036 0.000 2.309 365 Y HA 0.326 4.870 4.550 -0.011 0.000 0.327 365 Y C -0.850 175.043 175.900 -0.011 0.000 1.172 365 Y CA -0.414 57.693 58.100 0.011 0.000 1.280 365 Y CB 1.167 39.627 38.460 -0.000 0.000 1.234 365 Y HN 0.141 nan 8.280 nan 0.000 0.512 366 V N 9.149 128.520 119.914 -0.905 0.000 2.525 366 V HA 0.542 4.655 4.120 -0.011 0.000 0.299 366 V C -2.593 172.805 176.094 -1.160 0.000 1.034 366 V CA -2.202 59.542 62.300 -0.927 0.000 0.863 366 V CB 1.707 33.142 31.823 -0.645 0.000 0.999 366 V HN 0.813 nan 8.190 nan 0.000 0.423 367 P HA 0.323 nan 4.420 nan 0.000 0.279 367 P C -0.163 177.019 177.300 -0.196 0.000 1.239 367 P CA 0.054 62.909 63.100 -0.408 0.000 0.789 367 P CB 1.366 33.035 31.700 -0.051 0.000 0.933 368 S N 1.410 117.068 115.700 -0.069 0.000 2.661 368 S HA 0.405 4.869 4.470 -0.011 0.000 0.265 368 S C 1.518 176.145 174.600 0.045 0.000 1.225 368 S CA -0.054 58.142 58.200 -0.006 0.000 0.986 368 S CB 0.219 63.433 63.200 0.023 0.000 1.008 368 S HN 0.496 nan 8.310 nan 0.000 0.565 369 A N 0.538 123.389 122.820 0.052 0.000 2.015 369 A HA -0.009 4.305 4.320 -0.011 0.000 0.219 369 A C 2.074 179.698 177.584 0.066 0.000 1.163 369 A CA 1.159 53.233 52.037 0.063 0.000 0.646 369 A CB -0.698 18.334 19.000 0.054 0.000 0.806 369 A HN 0.859 nan 8.150 nan 0.000 0.448 370 K N -0.295 120.148 120.400 0.072 0.000 2.228 370 K HA 0.064 4.378 4.320 -0.011 0.000 0.202 370 K C 0.620 177.283 176.600 0.105 0.000 1.051 370 K CA 0.859 57.197 56.287 0.085 0.000 0.960 370 K CB -0.187 32.367 32.500 0.090 0.000 0.743 370 K HN 0.514 nan 8.250 nan 0.000 0.458 371 V N 0.508 120.490 119.914 0.114 0.000 2.837 371 V HA 0.359 4.473 4.120 -0.011 0.000 0.310 371 V C -0.543 175.579 176.094 0.047 0.000 1.059 371 V CA -1.016 61.347 62.300 0.104 0.000 1.004 371 V CB 1.507 33.429 31.823 0.165 0.000 1.045 371 V HN 0.273 nan 8.190 nan 0.000 0.465 372 E N 1.098 121.286 120.200 -0.020 0.000 2.367 372 E HA 0.706 5.050 4.350 -0.011 0.000 0.273 372 E C -1.700 174.833 176.600 -0.112 0.000 0.903 372 E CA -1.101 55.282 56.400 -0.028 0.000 0.764 372 E CB 2.344 32.037 29.700 -0.012 0.000 1.252 372 E HN 0.463 nan 8.360 nan 0.000 0.446 373 V N 3.327 123.190 119.914 -0.085 0.000 2.385 373 V HA 0.068 4.181 4.120 -0.011 0.000 0.269 373 V C 0.771 176.803 176.094 -0.105 0.000 1.043 373 V CA -0.383 61.817 62.300 -0.166 0.000 0.906 373 V CB 0.999 32.676 31.823 -0.243 0.000 0.995 373 V HN 0.774 nan 8.190 nan 0.000 0.467 374 V N 3.270 123.094 119.914 -0.149 0.000 2.374 374 V HA 0.150 4.263 4.120 -0.011 0.000 0.241 374 V C 0.777 176.829 176.094 -0.071 0.000 1.034 374 V CA 1.101 63.340 62.300 -0.101 0.000 1.037 374 V CB 0.042 31.789 31.823 -0.126 0.000 0.682 374 V HN 0.924 nan 8.190 nan 0.000 0.463 375 E N -0.296 119.846 120.200 -0.096 0.000 2.352 375 E HA 0.297 4.640 4.350 -0.011 0.000 0.280 375 E C -1.346 175.213 176.600 -0.069 0.000 0.930 375 E CA -0.509 55.856 56.400 -0.059 0.000 0.765 375 E CB 2.322 31.988 29.700 -0.057 0.000 1.219 375 E HN 0.347 nan 8.360 nan 0.000 0.434 376 E N 3.526 123.718 120.200 -0.014 0.000 2.109 376 E HA 0.222 4.566 4.350 -0.011 0.000 0.278 376 E C -0.740 175.855 176.600 -0.008 0.000 0.954 376 E CA -0.701 55.698 56.400 -0.001 0.000 0.779 376 E CB 0.637 30.387 29.700 0.083 0.000 1.093 376 E HN 0.235 nan 8.360 nan 0.000 0.401 377 R N 3.046 123.528 120.500 -0.030 0.000 2.410 377 R HA 0.257 4.591 4.340 -0.011 0.000 0.288 377 R C -0.424 175.870 176.300 -0.010 0.000 1.051 377 R CA -0.640 55.446 56.100 -0.024 0.000 1.021 377 R CB 1.287 31.564 30.300 -0.039 0.000 1.032 377 R HN 0.517 nan 8.270 nan 0.000 0.481 378 Q N 0.397 120.194 119.800 -0.005 0.000 2.353 378 Q HA 0.507 4.841 4.340 -0.011 0.000 0.268 378 Q C -1.204 174.795 176.000 -0.002 0.000 1.045 378 Q CA -0.138 55.666 55.803 0.001 0.000 0.811 378 Q CB 1.984 30.726 28.738 0.006 0.000 1.305 378 Q HN 0.754 nan 8.270 nan 0.000 0.447 379 A N 3.582 126.402 122.820 0.000 0.000 1.848 379 A HA -0.163 4.151 4.320 -0.011 0.000 0.241 379 A C -0.828 176.754 177.584 -0.003 0.000 1.341 379 A CA 0.960 52.996 52.037 -0.000 0.000 0.706 379 A CB -2.078 16.923 19.000 0.001 0.000 1.189 379 A HN 0.598 nan 8.150 nan 0.000 0.259 380 I N 0.000 120.568 120.570 -0.003 0.000 2.984 380 I HA 0.000 4.164 4.170 -0.011 0.000 0.288 380 I CA 0.000 61.297 61.300 -0.005 0.000 1.566 380 I CB 0.000 37.995 38.000 -0.008 0.000 1.214 380 I HN 0.000 nan 8.210 nan 0.000 0.494