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 3g1u_1_D DATA FIRST_RESID 3 DATA SEQUENCE DYKVKDISLA EWGRKAIELA ENEMPGLMEL RREYGPSQPL KGAKIAGCLH DATA SEQUENCE MTVQTAVLIE TLKALGAELR WSSCNIFSTQ DNAAAAIAKT GVPVFAWKGE DATA SEQUENCE TDEEYEWCIA QTVKGFSGDG LPNMILDDGG DLTNLVIDRY PELVPKIFGI DATA SEQUENCE SEETTTGVKN LYKRLSKGNL PISAINVNDS XXXSKFDNLY GCRESLVDGI DATA SEQUENCE KRATDVMIAG KTCCVCGYGD VGKGCAAALR AFGARVVVTE VDPINALQAS DATA SEQUENCE MEGYQVALVE DVMADAHIFV TTTGNDDIIT SDHFPHMRDD AIVCNIGHFD DATA SEQUENCE TEIQVGWLEA NAKEHVEIKP QVDRYTMENG RHIILLAKGR LVNLGCASGH DATA SEQUENCE PSFVMSNSFT NQVLAQIELW SNRDNGKYPR GDKAGVFFLP KALDEKVAAL DATA SEQUENCE HLAHVGAKLT KLTPKQAEYI N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.306 176.300 0.010 0.000 2.045 3 D CA 0.000 54.010 54.000 0.016 0.000 0.868 3 D CB 0.000 40.839 40.800 0.066 0.000 0.688 4 Y N -1.583 118.665 120.300 -0.086 0.000 2.765 4 Y HA 0.556 5.108 4.550 0.003 0.000 0.350 4 Y C -1.915 173.955 175.900 -0.051 0.000 1.196 4 Y CA -1.237 56.550 58.100 -0.521 0.000 1.119 4 Y CB 0.857 39.083 38.460 -0.390 0.000 1.368 4 Y HN -0.068 nan 8.280 nan 0.000 0.463 5 K N 2.440 123.010 120.400 0.283 0.000 2.652 5 K HA 0.694 5.016 4.320 0.003 0.000 0.249 5 K C -1.825 175.079 176.600 0.506 0.000 0.986 5 K CA -0.624 55.950 56.287 0.480 0.000 0.867 5 K CB 2.072 35.000 32.500 0.713 0.000 1.201 5 K HN 1.040 nan 8.250 nan 0.000 0.450 6 V N 0.111 120.239 119.914 0.357 0.000 3.141 6 V HA 0.472 4.594 4.120 0.003 0.000 0.312 6 V C 0.890 177.057 176.094 0.123 0.000 1.157 6 V CA -0.905 61.574 62.300 0.298 0.000 1.041 6 V CB 1.911 33.829 31.823 0.159 0.000 1.071 6 V HN 0.799 nan 8.190 nan 0.000 0.441 7 K N -0.314 120.169 120.400 0.137 0.000 2.097 7 K HA -0.015 4.307 4.320 0.003 0.000 0.205 7 K C 0.016 176.631 176.600 0.024 0.000 1.050 7 K CA 1.935 58.235 56.287 0.022 0.000 0.938 7 K CB 0.148 32.717 32.500 0.115 0.000 0.718 7 K HN 0.914 nan 8.250 nan 0.000 0.442 8 D N -0.605 119.833 120.400 0.064 0.000 2.300 8 D HA 0.014 4.656 4.640 0.003 0.000 0.218 8 D C -0.154 176.181 176.300 0.058 0.000 1.326 8 D CA -0.259 53.777 54.000 0.060 0.000 0.942 8 D CB 0.768 41.611 40.800 0.072 0.000 1.495 8 D HN -0.008 nan 8.370 nan 0.000 0.545 9 I N 2.704 123.308 120.570 0.058 0.000 2.700 9 I HA -0.179 3.992 4.170 0.003 0.000 0.261 9 I C 1.965 178.099 176.117 0.028 0.000 1.219 9 I CA 1.743 63.059 61.300 0.026 0.000 1.463 9 I CB 0.055 38.092 38.000 0.062 0.000 1.092 9 I HN 0.402 nan 8.210 nan 0.000 0.452 10 S N -0.491 115.240 115.700 0.052 0.000 2.481 10 S HA -0.036 4.436 4.470 0.003 0.000 0.231 10 S C 1.720 176.376 174.600 0.093 0.000 0.996 10 S CA 0.525 58.762 58.200 0.061 0.000 0.942 10 S CB -0.776 62.460 63.200 0.060 0.000 0.768 10 S HN 0.504 nan 8.310 nan 0.000 0.520 11 L N 0.970 122.258 121.223 0.109 0.000 2.610 11 L HA 0.238 4.580 4.340 0.003 0.000 0.232 11 L C 2.707 179.638 176.870 0.102 0.000 1.149 11 L CA 0.404 55.350 54.840 0.176 0.000 0.872 11 L CB -0.649 41.512 42.059 0.170 0.000 0.992 11 L HN 0.424 nan 8.230 nan 0.000 0.447 12 A N 0.480 123.328 122.820 0.046 0.000 1.902 12 A HA -0.201 4.121 4.320 0.003 0.000 0.217 12 A C 2.164 179.762 177.584 0.025 0.000 1.181 12 A CA 1.590 53.624 52.037 -0.005 0.000 0.623 12 A CB -0.182 18.799 19.000 -0.032 0.000 0.818 12 A HN 0.339 nan 8.150 nan 0.000 0.443 13 E N -1.313 118.932 120.200 0.075 0.000 2.106 13 E HA -0.171 4.180 4.350 0.003 0.000 0.192 13 E C 1.567 178.264 176.600 0.162 0.000 0.984 13 E CA 1.224 57.679 56.400 0.091 0.000 0.806 13 E CB -0.369 29.382 29.700 0.085 0.000 0.750 13 E HN 0.860 nan 8.360 nan 0.000 0.458 14 W N 1.484 122.783 121.300 -0.001 0.000 2.379 14 W HA 0.002 4.664 4.660 0.003 0.000 0.307 14 W C 2.197 178.718 176.519 0.004 0.000 1.200 14 W CA 1.902 59.250 57.345 0.004 0.000 1.297 14 W CB -0.980 28.486 29.460 0.010 0.000 1.140 14 W HN 0.069 nan 8.180 nan 0.000 0.507 15 G N 0.723 109.434 108.800 -0.148 0.000 2.469 15 G HA2 -0.380 3.582 3.960 0.003 0.000 0.219 15 G HA3 -0.380 3.582 3.960 0.003 0.000 0.219 15 G C 1.615 176.439 174.900 -0.126 0.000 1.150 15 G CA 1.519 46.461 45.100 -0.264 0.000 0.763 15 G HN 0.265 nan 8.290 nan 0.000 0.561 16 R N 1.002 121.473 120.500 -0.048 0.000 2.083 16 R HA -0.034 4.308 4.340 0.003 0.000 0.237 16 R C 2.464 178.765 176.300 0.003 0.000 1.137 16 R CA 1.915 58.001 56.100 -0.024 0.000 0.951 16 R CB -0.546 29.750 30.300 -0.006 0.000 0.851 16 R HN 0.396 nan 8.270 nan 0.000 0.434 17 K N -0.463 119.967 120.400 0.049 0.000 2.057 17 K HA -0.036 4.286 4.320 0.003 0.000 0.207 17 K C 2.084 178.721 176.600 0.061 0.000 1.049 17 K CA 1.451 57.784 56.287 0.077 0.000 0.931 17 K CB -0.229 32.357 32.500 0.143 0.000 0.714 17 K HN 0.275 nan 8.250 nan 0.000 0.440 18 A N 1.391 124.228 122.820 0.029 0.000 1.898 18 A HA -0.127 4.195 4.320 0.003 0.000 0.216 18 A C 2.140 179.716 177.584 -0.013 0.000 1.181 18 A CA 1.202 53.239 52.037 0.001 0.000 0.620 18 A CB -0.566 18.372 19.000 -0.102 0.000 0.819 18 A HN 0.164 nan 8.150 nan 0.000 0.442 19 I N -0.408 120.138 120.570 -0.039 0.000 2.163 19 I HA -0.294 3.878 4.170 0.003 0.000 0.243 19 I C 2.485 178.599 176.117 -0.006 0.000 1.085 19 I CA 1.783 63.063 61.300 -0.033 0.000 1.347 19 I CB -0.395 37.571 38.000 -0.057 0.000 1.044 19 I HN 0.406 nan 8.210 nan 0.000 0.408 20 E N 0.556 120.758 120.200 0.004 0.000 2.118 20 E HA -0.211 4.141 4.350 0.003 0.000 0.195 20 E C 2.286 178.905 176.600 0.031 0.000 0.992 20 E CA 1.154 57.564 56.400 0.017 0.000 0.804 20 E CB -0.087 29.627 29.700 0.022 0.000 0.741 20 E HN 0.473 nan 8.360 nan 0.000 0.458 21 L N 0.121 121.368 121.223 0.039 0.000 2.093 21 L HA -0.134 4.208 4.340 0.003 0.000 0.208 21 L C 2.560 179.462 176.870 0.053 0.000 1.085 21 L CA 0.859 55.731 54.840 0.053 0.000 0.755 21 L CB -0.500 41.596 42.059 0.062 0.000 0.904 21 L HN 0.159 nan 8.230 nan 0.000 0.435 22 A N 0.148 122.993 122.820 0.042 0.000 1.902 22 A HA -0.220 4.102 4.320 0.003 0.000 0.217 22 A C 2.148 179.757 177.584 0.041 0.000 1.181 22 A CA 1.590 53.654 52.037 0.045 0.000 0.623 22 A CB -0.436 18.584 19.000 0.033 0.000 0.818 22 A HN 0.431 nan 8.150 nan 0.000 0.443 23 E N -0.128 120.090 120.200 0.030 0.000 2.070 23 E HA -0.232 4.119 4.350 0.003 0.000 0.197 23 E C 1.672 178.289 176.600 0.029 0.000 1.004 23 E CA 1.368 57.783 56.400 0.024 0.000 0.805 23 E CB -0.243 29.466 29.700 0.016 0.000 0.744 23 E HN 0.533 nan 8.360 nan 0.000 0.451 24 N N 0.549 119.275 118.700 0.043 0.000 2.443 24 N HA -0.115 4.627 4.740 0.003 0.000 0.184 24 N C 1.008 176.539 175.510 0.034 0.000 1.037 24 N CA 0.751 53.838 53.050 0.062 0.000 0.896 24 N CB 0.119 38.661 38.487 0.091 0.000 0.959 24 N HN 0.150 nan 8.380 nan 0.000 0.442 25 E N -0.638 119.573 120.200 0.018 0.000 2.476 25 E HA 0.180 4.532 4.350 0.003 0.000 0.196 25 E C -0.017 176.597 176.600 0.023 0.000 1.029 25 E CA 0.113 56.499 56.400 -0.023 0.000 0.896 25 E CB 0.319 30.073 29.700 0.091 0.000 1.012 25 E HN 0.402 nan 8.360 nan 0.000 0.475 26 M N 1.313 120.917 119.600 0.007 0.000 3.062 26 M HA 0.174 4.655 4.480 0.003 0.000 0.270 26 M C -1.933 174.362 176.300 -0.009 0.000 1.270 26 M CA -1.349 53.968 55.300 0.029 0.000 0.702 26 M CB 1.429 34.060 32.600 0.053 0.000 1.398 26 M HN -0.216 nan 8.290 nan 0.000 0.490 27 P HA -0.104 nan 4.420 nan 0.000 0.220 27 P C 1.417 178.586 177.300 -0.218 0.000 1.148 27 P CA 1.498 64.527 63.100 -0.119 0.000 0.803 27 P CB 0.134 31.767 31.700 -0.112 0.000 0.782 28 G N 1.056 109.629 108.800 -0.378 0.000 2.480 28 G HA2 -0.224 3.738 3.960 0.003 0.000 0.216 28 G HA3 -0.224 3.738 3.960 0.003 0.000 0.216 28 G C 1.707 176.577 174.900 -0.049 0.000 1.200 28 G CA 0.636 45.562 45.100 -0.290 0.000 0.782 28 G HN 0.223 nan 8.290 nan 0.000 0.554 29 L N -0.023 121.212 121.223 0.020 0.000 2.046 29 L HA -0.088 4.254 4.340 0.003 0.000 0.208 29 L C 3.072 179.953 176.870 0.019 0.000 1.077 29 L CA 0.821 55.685 54.840 0.041 0.000 0.747 29 L CB -0.345 41.753 42.059 0.064 0.000 0.896 29 L HN 0.176 nan 8.230 nan 0.000 0.432 30 M N -0.842 118.759 119.600 0.000 0.000 2.229 30 M HA -0.171 4.311 4.480 0.003 0.000 0.264 30 M C 2.091 178.391 176.300 -0.001 0.000 1.063 30 M CA 1.348 56.648 55.300 -0.000 0.000 1.114 30 M CB -1.013 31.585 32.600 -0.003 0.000 1.387 30 M HN 0.132 nan 8.290 nan 0.000 0.420 31 E N 0.727 120.918 120.200 -0.016 0.000 2.158 31 E HA -0.002 4.350 4.350 0.003 0.000 0.191 31 E C 2.050 178.664 176.600 0.024 0.000 0.982 31 E CA 0.733 57.123 56.400 -0.016 0.000 0.823 31 E CB -0.237 29.433 29.700 -0.050 0.000 0.766 31 E HN 0.464 nan 8.360 nan 0.000 0.468 32 L N 0.008 121.273 121.223 0.070 0.000 2.083 32 L HA -0.137 4.205 4.340 0.003 0.000 0.209 32 L C 2.493 179.471 176.870 0.180 0.000 1.083 32 L CA 1.219 56.173 54.840 0.189 0.000 0.752 32 L CB -0.318 41.840 42.059 0.165 0.000 0.899 32 L HN 0.105 nan 8.230 nan 0.000 0.433 33 R N -0.568 119.983 120.500 0.086 0.000 2.081 33 R HA -0.147 4.194 4.340 0.003 0.000 0.235 33 R C 2.430 178.759 176.300 0.048 0.000 1.131 33 R CA 1.054 57.192 56.100 0.062 0.000 0.960 33 R CB -0.294 30.022 30.300 0.027 0.000 0.856 33 R HN 0.292 nan 8.270 nan 0.000 0.436 34 R N 1.043 121.557 120.500 0.023 0.000 2.061 34 R HA -0.156 4.186 4.340 0.003 0.000 0.230 34 R C 2.167 178.450 176.300 -0.029 0.000 1.140 34 R CA 1.658 57.755 56.100 -0.004 0.000 0.940 34 R CB -0.124 30.166 30.300 -0.016 0.000 0.839 34 R HN 0.241 nan 8.270 nan 0.000 0.429 35 E N -1.053 119.106 120.200 -0.069 0.000 2.153 35 E HA -0.195 4.157 4.350 0.003 0.000 0.194 35 E C 0.761 177.201 176.600 -0.267 0.000 0.988 35 E CA 1.232 57.499 56.400 -0.221 0.000 0.811 35 E CB 0.183 29.666 29.700 -0.363 0.000 0.746 35 E HN 0.405 nan 8.360 nan 0.000 0.466 36 Y N -1.698 118.601 120.300 -0.002 0.000 2.453 36 Y HA 0.300 4.851 4.550 0.003 0.000 0.247 36 Y C 1.835 177.736 175.900 0.002 0.000 1.124 36 Y CA 0.165 58.267 58.100 0.003 0.000 1.243 36 Y CB 0.467 38.931 38.460 0.006 0.000 1.213 36 Y HN 0.075 nan 8.280 nan 0.000 0.523 37 G N 1.863 110.740 108.800 0.128 0.000 2.491 37 G HA2 -0.241 3.721 3.960 0.003 0.000 0.218 37 G HA3 -0.241 3.721 3.960 0.003 0.000 0.218 37 G C -0.497 174.438 174.900 0.060 0.000 1.180 37 G CA 1.044 46.189 45.100 0.074 0.000 0.774 37 G HN 0.240 nan 8.290 nan 0.000 0.562 38 P HA -0.149 nan 4.420 nan 0.000 0.216 38 P C 2.279 179.608 177.300 0.048 0.000 1.157 38 P CA 2.413 65.533 63.100 0.033 0.000 0.880 38 P CB -0.265 31.444 31.700 0.015 0.000 0.791 39 S N -2.081 113.664 115.700 0.075 0.000 2.603 39 S HA -0.033 4.439 4.470 0.003 0.000 0.220 39 S C 0.712 175.367 174.600 0.091 0.000 0.967 39 S CA -0.021 58.231 58.200 0.086 0.000 0.920 39 S CB -0.923 62.346 63.200 0.114 0.000 0.773 39 S HN 0.076 nan 8.310 nan 0.000 0.529 40 Q N 1.222 121.072 119.800 0.083 0.000 2.402 40 Q HA -0.122 4.220 4.340 0.003 0.000 0.356 40 Q C -1.641 174.400 176.000 0.070 0.000 1.344 40 Q CA 0.931 56.771 55.803 0.060 0.000 1.062 40 Q CB -1.596 27.168 28.738 0.043 0.000 1.268 40 Q HN 0.551 nan 8.270 nan 0.000 0.383 41 P HA -0.131 nan 4.420 nan 0.000 0.225 41 P C 1.023 178.395 177.300 0.120 0.000 1.148 41 P CA 0.945 64.102 63.100 0.094 0.000 0.779 41 P CB 0.175 31.888 31.700 0.022 0.000 0.780 42 L N -1.039 120.172 121.223 -0.020 0.000 2.700 42 L HA 0.205 4.546 4.340 0.003 0.000 0.234 42 L C 1.232 177.933 176.870 -0.281 0.000 1.156 42 L CA -0.405 54.294 54.840 -0.236 0.000 0.946 42 L CB -0.230 41.665 42.059 -0.273 0.000 1.216 42 L HN -0.122 nan 8.230 nan 0.000 0.493 43 K N 1.305 121.677 120.400 -0.046 0.000 2.430 43 K HA 0.121 4.443 4.320 0.003 0.000 0.280 43 K C 1.085 177.705 176.600 0.034 0.000 1.063 43 K CA 1.104 57.386 56.287 -0.009 0.000 1.071 43 K CB 0.221 32.757 32.500 0.061 0.000 0.899 43 K HN 0.303 nan 8.250 nan 0.000 0.473 44 G N 2.255 111.006 108.800 -0.082 0.000 2.232 44 G HA2 -0.260 3.702 3.960 0.003 0.000 0.226 44 G HA3 -0.260 3.702 3.960 0.003 0.000 0.226 44 G C 0.046 174.637 174.900 -0.514 0.000 0.996 44 G CA -0.047 45.040 45.100 -0.023 0.000 0.626 44 G HN 0.904 nan 8.290 nan 0.000 0.509 45 A N 0.611 122.756 122.820 -1.126 0.000 2.450 45 A HA 0.623 4.945 4.320 0.003 0.000 0.255 45 A C 0.369 177.597 177.584 -0.594 0.000 1.096 45 A CA 0.472 51.715 52.037 -1.324 0.000 0.778 45 A CB 0.241 18.406 19.000 -1.392 0.000 1.031 45 A HN 0.390 nan 8.150 nan 0.000 0.494 46 K N 3.243 123.336 120.400 -0.511 0.000 2.473 46 K HA 0.426 4.748 4.320 0.003 0.000 0.246 46 K C -1.264 175.042 176.600 -0.490 0.000 1.011 46 K CA 0.107 56.069 56.287 -0.542 0.000 0.984 46 K CB 1.233 33.198 32.500 -0.892 0.000 1.250 46 K HN 0.662 nan 8.250 nan 0.000 0.454 47 I N 2.364 122.824 120.570 -0.182 0.000 2.315 47 I HA 0.242 4.413 4.170 0.003 0.000 0.291 47 I C 0.278 176.429 176.117 0.058 0.000 1.006 47 I CA -0.665 60.581 61.300 -0.091 0.000 1.265 47 I CB 1.510 39.484 38.000 -0.043 0.000 1.387 47 I HN 0.515 nan 8.210 nan 0.000 0.475 48 A N 5.299 128.092 122.820 -0.045 0.000 2.309 48 A HA 0.674 4.996 4.320 0.003 0.000 0.290 48 A C 0.356 177.723 177.584 -0.361 0.000 1.206 48 A CA -0.316 51.672 52.037 -0.081 0.000 0.850 48 A CB 0.233 19.174 19.000 -0.099 0.000 1.118 48 A HN 0.862 nan 8.150 nan 0.000 0.523 49 G N 0.201 108.597 108.800 -0.674 0.000 2.416 49 G HA2 0.474 4.436 3.960 0.003 0.000 0.324 49 G HA3 0.474 4.436 3.960 0.003 0.000 0.324 49 G C -0.858 173.215 174.900 -1.378 0.000 1.194 49 G CA -0.303 43.892 45.100 -1.509 0.000 0.922 49 G HN 0.970 nan 8.290 nan 0.000 0.467 50 C N 4.684 123.433 119.300 -0.919 0.000 2.653 50 C HA 0.799 5.261 4.460 0.003 0.000 0.291 50 C C -0.612 174.171 174.990 -0.345 0.000 1.064 50 C CA -0.614 58.072 59.018 -0.554 0.000 1.469 50 C CB -1.635 25.895 27.740 -0.350 0.000 1.861 50 C HN 0.711 nan 8.230 nan 0.000 0.434 51 L N 5.881 126.997 121.223 -0.178 0.000 2.549 51 L HA 0.484 4.826 4.340 0.003 0.000 0.259 51 L C -0.489 176.499 176.870 0.197 0.000 0.934 51 L CA -0.391 54.465 54.840 0.026 0.000 0.865 51 L CB 1.474 43.678 42.059 0.242 0.000 1.352 51 L HN 0.616 nan 8.230 nan 0.000 0.410 52 H N 4.257 123.473 119.070 0.242 0.000 3.221 52 H HA -0.132 4.426 4.556 0.003 0.000 0.272 52 H C 0.174 175.626 175.328 0.207 0.000 0.865 52 H CA 0.322 56.489 56.048 0.198 0.000 1.419 52 H CB 0.277 30.128 29.762 0.148 0.000 1.377 52 H HN 0.407 nan 8.280 nan 0.000 0.535 53 M N 4.706 124.467 119.600 0.269 0.000 3.237 53 M HA 0.052 4.534 4.480 0.003 0.000 0.266 53 M C -0.035 176.316 176.300 0.085 0.000 1.456 53 M CA -0.341 55.053 55.300 0.156 0.000 1.593 53 M CB -0.798 31.894 32.600 0.154 0.000 1.129 53 M HN 0.637 nan 8.290 nan 0.000 0.547 54 T N -1.412 113.192 114.554 0.085 0.000 2.922 54 T HA 0.487 4.839 4.350 0.003 0.000 0.281 54 T C 1.099 175.794 174.700 -0.007 0.000 1.005 54 T CA -0.915 61.215 62.100 0.049 0.000 0.982 54 T CB 0.870 69.795 68.868 0.096 0.000 1.158 54 T HN 0.112 nan 8.240 nan 0.000 0.566 55 V N 1.288 121.186 119.914 -0.026 0.000 2.392 55 V HA -0.189 3.933 4.120 0.003 0.000 0.249 55 V C 2.873 178.971 176.094 0.006 0.000 1.059 55 V CA 2.007 64.280 62.300 -0.045 0.000 1.051 55 V CB -1.123 30.667 31.823 -0.055 0.000 0.658 55 V HN 0.796 nan 8.190 nan 0.000 0.455 56 Q N -0.289 119.559 119.800 0.080 0.000 2.079 56 Q HA -0.137 4.205 4.340 0.003 0.000 0.200 56 Q C 2.342 178.508 176.000 0.277 0.000 0.974 56 Q CA 2.133 58.050 55.803 0.190 0.000 0.840 56 Q CB -0.865 28.002 28.738 0.215 0.000 0.898 56 Q HN 0.597 nan 8.270 nan 0.000 0.430 57 T N 0.477 115.145 114.554 0.190 0.000 2.833 57 T HA -0.106 4.245 4.350 0.003 0.000 0.269 57 T C 1.777 176.262 174.700 -0.357 0.000 1.054 57 T CA 1.076 63.096 62.100 -0.132 0.000 1.135 57 T CB -0.323 68.496 68.868 -0.081 0.000 0.869 57 T HN 0.408 nan 8.240 nan 0.000 0.466 58 A N 0.914 123.591 122.820 -0.238 0.000 1.969 58 A HA -0.012 4.310 4.320 0.003 0.000 0.218 58 A C 2.505 179.960 177.584 -0.215 0.000 1.169 58 A CA 1.076 52.951 52.037 -0.271 0.000 0.635 58 A CB -0.748 18.139 19.000 -0.190 0.000 0.810 58 A HN 0.388 nan 8.150 nan 0.000 0.445 59 V N -0.273 119.569 119.914 -0.120 0.000 2.453 59 V HA -0.192 3.929 4.120 0.003 0.000 0.247 59 V C 2.437 178.464 176.094 -0.112 0.000 1.048 59 V CA 1.715 63.973 62.300 -0.071 0.000 1.049 59 V CB -0.803 31.029 31.823 0.016 0.000 0.672 59 V HN 0.602 nan 8.190 nan 0.000 0.457 60 L N 0.337 121.444 121.223 -0.192 0.000 1.994 60 L HA -0.124 4.217 4.340 0.003 0.000 0.208 60 L C 2.227 178.886 176.870 -0.350 0.000 1.071 60 L CA 1.938 56.586 54.840 -0.319 0.000 0.745 60 L CB -0.534 41.083 42.059 -0.736 0.000 0.892 60 L HN 0.197 nan 8.230 nan 0.000 0.431 61 I N -0.216 120.039 120.570 -0.525 0.000 2.194 61 I HA -0.326 3.845 4.170 0.003 0.000 0.246 61 I C 2.328 178.285 176.117 -0.266 0.000 1.093 61 I CA 1.833 62.824 61.300 -0.514 0.000 1.355 61 I CB -0.422 37.159 38.000 -0.699 0.000 1.046 61 I HN 0.407 nan 8.210 nan 0.000 0.413 62 E N -0.288 119.782 120.200 -0.216 0.000 2.285 62 E HA -0.102 4.250 4.350 0.003 0.000 0.194 62 E C 2.047 178.590 176.600 -0.095 0.000 0.997 62 E CA 1.114 57.432 56.400 -0.136 0.000 0.845 62 E CB 0.007 29.638 29.700 -0.115 0.000 0.782 62 E HN 0.484 nan 8.360 nan 0.000 0.491 63 T N 1.498 115.993 114.554 -0.098 0.000 2.770 63 T HA -0.059 4.292 4.350 0.003 0.000 0.263 63 T C 1.963 176.626 174.700 -0.063 0.000 1.039 63 T CA 0.665 62.729 62.100 -0.061 0.000 1.142 63 T CB -0.089 68.752 68.868 -0.045 0.000 0.868 63 T HN 0.083 nan 8.240 nan 0.000 0.435 64 L N 0.583 121.753 121.223 -0.087 0.000 2.083 64 L HA -0.058 4.284 4.340 0.003 0.000 0.209 64 L C 2.840 179.668 176.870 -0.070 0.000 1.083 64 L CA 1.089 55.882 54.840 -0.077 0.000 0.752 64 L CB -0.414 41.609 42.059 -0.060 0.000 0.899 64 L HN 0.088 nan 8.230 nan 0.000 0.433 65 K N 0.467 120.825 120.400 -0.070 0.000 2.057 65 K HA -0.112 4.210 4.320 0.003 0.000 0.206 65 K C 2.060 178.634 176.600 -0.043 0.000 1.050 65 K CA 1.460 57.714 56.287 -0.055 0.000 0.935 65 K CB -0.137 32.326 32.500 -0.062 0.000 0.715 65 K HN 0.272 nan 8.250 nan 0.000 0.439 66 A N 0.822 123.619 122.820 -0.039 0.000 2.178 66 A HA -0.057 4.265 4.320 0.003 0.000 0.218 66 A C 1.824 179.404 177.584 -0.008 0.000 1.157 66 A CA 0.908 52.933 52.037 -0.020 0.000 0.689 66 A CB -0.252 18.740 19.000 -0.014 0.000 0.787 66 A HN 0.257 nan 8.150 nan 0.000 0.465 67 L N -2.132 119.078 121.223 -0.022 0.000 2.640 67 L HA 0.284 4.626 4.340 0.003 0.000 0.230 67 L C 1.524 178.372 176.870 -0.035 0.000 1.123 67 L CA 0.601 55.432 54.840 -0.016 0.000 0.900 67 L CB 0.091 42.127 42.059 -0.040 0.000 1.146 67 L HN 0.540 nan 8.230 nan 0.000 0.484 68 G N 0.105 108.878 108.800 -0.046 0.000 2.192 68 G HA2 -0.192 3.770 3.960 0.003 0.000 0.193 68 G HA3 -0.192 3.770 3.960 0.003 0.000 0.193 68 G C 0.413 175.256 174.900 -0.095 0.000 0.999 68 G CA -0.119 44.949 45.100 -0.053 0.000 0.659 68 G HN 0.405 nan 8.290 nan 0.000 0.503 69 A N 0.068 122.815 122.820 -0.122 0.000 2.386 69 A HA 0.629 4.950 4.320 0.003 0.000 0.248 69 A C 0.348 177.894 177.584 -0.065 0.000 1.082 69 A CA 0.542 52.487 52.037 -0.153 0.000 0.789 69 A CB 0.482 19.387 19.000 -0.157 0.000 1.025 69 A HN 0.462 nan 8.150 nan 0.000 0.490 70 E N 0.508 120.683 120.200 -0.041 0.000 2.179 70 E HA 0.603 4.955 4.350 0.003 0.000 0.275 70 E C -1.543 175.187 176.600 0.216 0.000 0.945 70 E CA -0.354 56.102 56.400 0.093 0.000 0.792 70 E CB 0.880 30.669 29.700 0.149 0.000 1.125 70 E HN 0.559 nan 8.360 nan 0.000 0.397 71 L N 3.560 124.927 121.223 0.240 0.000 2.401 71 L HA 0.601 4.943 4.340 0.003 0.000 0.266 71 L C -0.435 176.551 176.870 0.193 0.000 0.991 71 L CA -0.725 54.290 54.840 0.293 0.000 0.818 71 L CB 2.138 44.344 42.059 0.245 0.000 1.321 71 L HN 0.403 nan 8.230 nan 0.000 0.413 72 R N 1.509 122.130 120.500 0.202 0.000 2.628 72 R HA 0.477 4.819 4.340 0.003 0.000 0.288 72 R C -1.763 174.646 176.300 0.183 0.000 0.980 72 R CA -0.661 55.481 56.100 0.069 0.000 0.891 72 R CB 2.686 32.842 30.300 -0.241 0.000 1.188 72 R HN 0.533 nan 8.270 nan 0.000 0.450 73 W N 2.187 123.500 121.300 0.022 0.000 2.819 73 W HA 0.426 5.088 4.660 0.003 0.000 0.337 73 W C -0.687 175.864 176.519 0.053 0.000 1.077 73 W CA -0.325 57.022 57.345 0.003 0.000 1.226 73 W CB 2.444 31.878 29.460 -0.043 0.000 1.419 73 W HN 0.694 nan 8.180 nan 0.000 0.502 74 S N 1.654 117.325 115.700 -0.049 0.000 2.661 74 S HA 0.572 5.044 4.470 0.003 0.000 0.285 74 S C -0.737 173.888 174.600 0.041 0.000 1.138 74 S CA -0.692 57.531 58.200 0.038 0.000 0.855 74 S CB 1.935 65.057 63.200 -0.131 0.000 1.136 74 S HN 0.350 nan 8.310 nan 0.000 0.484 75 S N -0.569 115.176 115.700 0.074 0.000 2.616 75 S HA 0.342 4.814 4.470 0.003 0.000 0.277 75 S C 0.965 175.602 174.600 0.060 0.000 1.234 75 S CA -0.372 57.887 58.200 0.100 0.000 1.028 75 S CB 0.245 63.532 63.200 0.146 0.000 0.988 75 S HN 1.303 nan 8.310 nan 0.000 0.522 76 C N 3.215 122.514 119.300 -0.002 0.000 2.693 76 C HA 0.523 4.985 4.460 0.003 0.000 0.286 76 C C 0.421 175.502 174.990 0.152 0.000 1.277 76 C CA -0.950 58.122 59.018 0.089 0.000 1.705 76 C CB -2.135 25.561 27.740 -0.075 0.000 1.879 76 C HN 0.737 nan 8.230 nan 0.000 0.607 77 N N 0.802 119.597 118.700 0.159 0.000 2.308 77 N HA 0.316 5.058 4.740 0.003 0.000 0.283 77 N C 0.565 176.046 175.510 -0.048 0.000 1.105 77 N CA -0.412 52.639 53.050 0.001 0.000 0.840 77 N CB 1.630 40.192 38.487 0.124 0.000 1.633 77 N HN 0.354 nan 8.380 nan 0.000 0.476 78 I N -0.960 119.412 120.570 -0.329 0.000 2.614 78 I HA 0.043 4.215 4.170 0.003 0.000 0.258 78 I C 0.250 176.155 176.117 -0.355 0.000 1.189 78 I CA 1.197 62.240 61.300 -0.428 0.000 1.462 78 I CB -0.209 37.369 38.000 -0.703 0.000 1.092 78 I HN 0.198 nan 8.210 nan 0.000 0.442 79 F N 1.140 121.097 119.950 0.012 0.000 2.661 79 F HA 0.235 4.764 4.527 0.003 0.000 0.306 79 F C 2.319 178.153 175.800 0.057 0.000 1.094 79 F CA -0.067 57.957 58.000 0.040 0.000 1.254 79 F CB -0.168 38.853 39.000 0.034 0.000 1.040 79 F HN 0.123 nan 8.300 nan 0.000 0.562 80 S N -2.054 113.778 115.700 0.221 0.000 2.501 80 S HA 0.032 4.504 4.470 0.003 0.000 0.220 80 S C 1.002 175.705 174.600 0.171 0.000 0.997 80 S CA 0.080 58.393 58.200 0.188 0.000 0.919 80 S CB -0.744 62.635 63.200 0.299 0.000 0.778 80 S HN 0.080 nan 8.310 nan 0.000 0.523 81 T N 3.346 118.002 114.554 0.170 0.000 2.928 81 T HA 0.128 4.480 4.350 0.003 0.000 0.305 81 T C -0.289 174.479 174.700 0.113 0.000 1.035 81 T CA 0.328 62.515 62.100 0.145 0.000 1.145 81 T CB 0.492 69.447 68.868 0.145 0.000 0.963 81 T HN 0.438 nan 8.240 nan 0.000 0.545 82 Q N 2.510 122.348 119.800 0.064 0.000 2.360 82 Q HA 0.158 4.500 4.340 0.003 0.000 0.254 82 Q C 0.408 176.394 176.000 -0.023 0.000 0.975 82 Q CA -0.680 55.124 55.803 0.002 0.000 0.912 82 Q CB 1.064 29.769 28.738 -0.056 0.000 1.212 82 Q HN 0.532 nan 8.270 nan 0.000 0.452 83 D N 1.787 122.192 120.400 0.009 0.000 2.178 83 D HA -0.181 4.461 4.640 0.003 0.000 0.201 83 D C 1.463 177.729 176.300 -0.057 0.000 0.980 83 D CA 1.175 55.197 54.000 0.037 0.000 0.842 83 D CB 0.162 41.026 40.800 0.106 0.000 0.948 83 D HN 0.605 nan 8.370 nan 0.000 0.472 84 N N 1.375 119.946 118.700 -0.214 0.000 2.142 84 N HA -0.113 4.629 4.740 0.003 0.000 0.186 84 N C 1.751 177.108 175.510 -0.255 0.000 1.023 84 N CA 1.535 54.388 53.050 -0.327 0.000 0.852 84 N CB -0.652 37.297 38.487 -0.897 0.000 0.998 84 N HN 0.101 nan 8.380 nan 0.000 0.424 85 A N 0.924 123.600 122.820 -0.241 0.000 1.930 85 A HA 0.269 4.591 4.320 0.003 0.000 0.217 85 A C 2.484 179.983 177.584 -0.141 0.000 1.175 85 A CA 1.856 53.786 52.037 -0.179 0.000 0.627 85 A CB -0.973 17.937 19.000 -0.150 0.000 0.815 85 A HN 0.505 nan 8.150 nan 0.000 0.443 86 A N -0.006 122.757 122.820 -0.095 0.000 1.902 86 A HA 0.165 4.487 4.320 0.003 0.000 0.217 86 A C 2.502 180.016 177.584 -0.117 0.000 1.181 86 A CA 2.059 54.055 52.037 -0.068 0.000 0.623 86 A CB -1.010 18.008 19.000 0.030 0.000 0.818 86 A HN 1.019 nan 8.150 nan 0.000 0.443 87 A N -0.152 122.606 122.820 -0.102 0.000 1.902 87 A HA 0.171 4.493 4.320 0.003 0.000 0.217 87 A C 2.501 179.985 177.584 -0.167 0.000 1.181 87 A CA 2.052 54.008 52.037 -0.134 0.000 0.623 87 A CB -1.011 17.951 19.000 -0.064 0.000 0.818 87 A HN 1.062 nan 8.150 nan 0.000 0.443 88 A N -0.034 122.700 122.820 -0.142 0.000 1.902 88 A HA -0.079 4.242 4.320 0.003 0.000 0.217 88 A C 2.005 179.493 177.584 -0.160 0.000 1.181 88 A CA 1.663 53.621 52.037 -0.133 0.000 0.623 88 A CB -0.471 18.456 19.000 -0.122 0.000 0.818 88 A HN 0.408 nan 8.150 nan 0.000 0.443 89 I N -0.065 120.394 120.570 -0.186 0.000 2.202 89 I HA -0.213 3.959 4.170 0.003 0.000 0.242 89 I C 2.961 178.930 176.117 -0.246 0.000 1.091 89 I CA 1.369 62.546 61.300 -0.205 0.000 1.368 89 I CB -1.655 36.209 38.000 -0.225 0.000 1.058 89 I HN 0.363 nan 8.210 nan 0.000 0.410 90 A N 0.547 123.162 122.820 -0.342 0.000 1.908 90 A HA -0.253 4.069 4.320 0.003 0.000 0.218 90 A C 2.417 179.697 177.584 -0.506 0.000 1.181 90 A CA 1.760 53.434 52.037 -0.604 0.000 0.627 90 A CB -0.642 17.752 19.000 -1.010 0.000 0.818 90 A HN 0.339 nan 8.150 nan 0.000 0.445 91 K N -0.360 119.838 120.400 -0.336 0.000 2.211 91 K HA -0.150 4.172 4.320 0.003 0.000 0.204 91 K C 1.939 178.466 176.600 -0.123 0.000 1.047 91 K CA 1.813 57.986 56.287 -0.191 0.000 0.935 91 K CB -0.249 32.176 32.500 -0.125 0.000 0.728 91 K HN 0.714 nan 8.250 nan 0.000 0.452 92 T N -3.858 110.618 114.554 -0.131 0.000 3.067 92 T HA 0.110 4.462 4.350 0.003 0.000 0.261 92 T C 1.285 175.944 174.700 -0.068 0.000 1.110 92 T CA 0.865 62.913 62.100 -0.087 0.000 1.113 92 T CB 0.288 69.101 68.868 -0.092 0.000 0.917 92 T HN 0.333 nan 8.240 nan 0.000 0.499 93 G N 0.457 109.209 108.800 -0.080 0.000 2.163 93 G HA2 -0.178 3.783 3.960 0.003 0.000 0.213 93 G HA3 -0.178 3.783 3.960 0.003 0.000 0.213 93 G C -0.025 174.852 174.900 -0.039 0.000 0.991 93 G CA -0.216 44.865 45.100 -0.031 0.000 0.653 93 G HN 0.659 nan 8.290 nan 0.000 0.518 94 V N 2.305 122.171 119.914 -0.080 0.000 2.470 94 V HA 0.353 4.475 4.120 0.003 0.000 0.276 94 V C -1.554 174.484 176.094 -0.093 0.000 1.040 94 V CA -1.096 61.159 62.300 -0.074 0.000 1.008 94 V CB 1.154 32.920 31.823 -0.095 0.000 0.990 94 V HN 0.134 nan 8.190 nan 0.000 0.477 95 P HA 0.152 nan 4.420 nan 0.000 0.265 95 P C -0.702 176.461 177.300 -0.228 0.000 1.222 95 P CA 0.420 63.427 63.100 -0.155 0.000 0.767 95 P CB 0.749 32.435 31.700 -0.024 0.000 0.801 96 V N 5.788 125.425 119.914 -0.461 0.000 2.656 96 V HA 0.603 4.725 4.120 0.003 0.000 0.307 96 V C -1.552 174.221 176.094 -0.535 0.000 1.051 96 V CA -0.759 61.375 62.300 -0.276 0.000 0.893 96 V CB 1.086 32.843 31.823 -0.110 0.000 0.999 96 V HN 0.224 nan 8.190 nan 0.000 0.426 97 F N 5.956 126.019 119.950 0.187 0.000 2.552 97 F HA 0.870 5.398 4.527 0.003 0.000 0.369 97 F C 0.270 176.194 175.800 0.208 0.000 1.112 97 F CA -0.055 58.099 58.000 0.257 0.000 1.129 97 F CB 1.685 40.747 39.000 0.103 0.000 1.360 97 F HN 0.747 nan 8.300 nan 0.000 0.473 98 A N 2.967 126.031 122.820 0.406 0.000 2.532 98 A HA 0.740 5.062 4.320 0.003 0.000 0.296 98 A C -2.024 175.803 177.584 0.405 0.000 1.058 98 A CA -0.759 51.413 52.037 0.226 0.000 0.729 98 A CB 0.659 19.766 19.000 0.178 0.000 1.285 98 A HN 0.751 nan 8.150 nan 0.000 0.396 99 W N 1.421 122.830 121.300 0.180 0.000 3.296 99 W HA 0.717 5.379 4.660 0.003 0.000 0.314 99 W C -0.658 175.959 176.519 0.163 0.000 1.238 99 W CA -0.957 56.479 57.345 0.151 0.000 1.193 99 W CB 1.116 30.662 29.460 0.144 0.000 1.383 99 W HN 0.736 nan 8.180 nan 0.000 0.545 100 K N 2.024 122.624 120.400 0.334 0.000 2.416 100 K HA 0.417 4.739 4.320 0.003 0.000 0.283 100 K C 0.878 177.702 176.600 0.375 0.000 1.037 100 K CA 1.227 57.687 56.287 0.288 0.000 0.995 100 K CB 0.047 32.705 32.500 0.265 0.000 0.938 100 K HN 1.381 nan 8.250 nan 0.000 0.475 101 G N 3.118 112.127 108.800 0.347 0.000 2.270 101 G HA2 -0.207 3.755 3.960 0.003 0.000 0.224 101 G HA3 -0.207 3.755 3.960 0.003 0.000 0.224 101 G C -0.515 174.525 174.900 0.234 0.000 1.079 101 G CA -0.260 45.089 45.100 0.415 0.000 0.807 101 G HN 0.694 nan 8.290 nan 0.000 0.492 102 E N 0.925 121.080 120.200 -0.074 0.000 2.383 102 E HA 0.450 4.802 4.350 0.003 0.000 0.264 102 E C 1.359 177.937 176.600 -0.036 0.000 1.050 102 E CA 0.470 56.803 56.400 -0.112 0.000 0.896 102 E CB 0.671 30.129 29.700 -0.403 0.000 0.982 102 E HN 0.481 nan 8.360 nan 0.000 0.424 103 T N -0.421 114.185 114.554 0.087 0.000 2.849 103 T HA 0.050 4.402 4.350 0.003 0.000 0.284 103 T C 0.622 175.341 174.700 0.032 0.000 1.004 103 T CA -0.873 61.257 62.100 0.051 0.000 1.021 103 T CB 0.808 69.734 68.868 0.097 0.000 1.013 103 T HN 0.244 nan 8.240 nan 0.000 0.527 104 D N 0.467 120.873 120.400 0.009 0.000 2.158 104 D HA -0.120 4.522 4.640 0.003 0.000 0.197 104 D C 1.962 178.340 176.300 0.129 0.000 0.995 104 D CA 1.474 55.496 54.000 0.036 0.000 0.846 104 D CB -0.024 40.782 40.800 0.010 0.000 0.941 104 D HN 0.748 nan 8.370 nan 0.000 0.456 105 E N 0.543 120.809 120.200 0.111 0.000 2.046 105 E HA -0.133 4.219 4.350 0.003 0.000 0.190 105 E C 2.066 178.779 176.600 0.189 0.000 0.982 105 E CA 0.613 57.092 56.400 0.132 0.000 0.800 105 E CB -0.114 29.642 29.700 0.094 0.000 0.756 105 E HN 0.419 nan 8.360 nan 0.000 0.449 106 E N 0.254 120.571 120.200 0.194 0.000 2.118 106 E HA -0.227 4.125 4.350 0.003 0.000 0.195 106 E C 1.885 178.604 176.600 0.198 0.000 0.992 106 E CA 1.066 57.623 56.400 0.263 0.000 0.804 106 E CB -0.226 29.685 29.700 0.351 0.000 0.741 106 E HN 0.261 nan 8.360 nan 0.000 0.458 107 Y N 1.939 122.224 120.300 -0.025 0.000 2.070 107 Y HA -0.270 4.282 4.550 0.003 0.000 0.280 107 Y C 1.963 177.858 175.900 -0.007 0.000 1.148 107 Y CA 2.079 60.129 58.100 -0.082 0.000 1.125 107 Y CB -0.150 38.248 38.460 -0.103 0.000 0.975 107 Y HN -0.037 nan 8.280 nan 0.000 0.492 108 E N -0.912 119.319 120.200 0.051 0.000 2.085 108 E HA -0.287 4.065 4.350 0.003 0.000 0.194 108 E C 1.886 178.472 176.600 -0.024 0.000 0.994 108 E CA 1.470 57.852 56.400 -0.030 0.000 0.801 108 E CB -0.683 29.071 29.700 0.091 0.000 0.743 108 E HN 0.703 nan 8.360 nan 0.000 0.453 109 W N 0.930 122.185 121.300 -0.074 0.000 2.318 109 W HA -0.316 4.346 4.660 0.003 0.000 0.313 109 W C 2.132 178.561 176.519 -0.150 0.000 1.221 109 W CA 1.519 58.822 57.345 -0.069 0.000 1.266 109 W CB -0.547 28.921 29.460 0.013 0.000 1.150 109 W HN 0.076 nan 8.180 nan 0.000 0.496 110 C N 0.333 119.593 119.300 -0.067 0.000 2.432 110 C HA -0.216 4.246 4.460 0.003 0.000 0.277 110 C C 2.702 177.420 174.990 -0.453 0.000 1.249 110 C CA 1.413 60.268 59.018 -0.271 0.000 1.725 110 C CB -1.515 26.178 27.740 -0.078 0.000 2.028 110 C HN 0.371 nan 8.230 nan 0.000 0.477 111 I N 1.636 121.948 120.570 -0.431 0.000 2.286 111 I HA -0.202 3.970 4.170 0.003 0.000 0.248 111 I C 2.736 178.608 176.117 -0.408 0.000 1.115 111 I CA 1.636 62.690 61.300 -0.410 0.000 1.392 111 I CB -0.798 36.957 38.000 -0.409 0.000 1.065 111 I HN 0.277 nan 8.210 nan 0.000 0.418 112 A N 0.426 123.001 122.820 -0.408 0.000 2.019 112 A HA -0.190 4.132 4.320 0.003 0.000 0.219 112 A C 2.195 179.461 177.584 -0.530 0.000 1.164 112 A CA 1.249 53.063 52.037 -0.371 0.000 0.644 112 A CB -0.343 18.509 19.000 -0.247 0.000 0.805 112 A HN 0.390 nan 8.150 nan 0.000 0.449 113 Q N -0.351 118.951 119.800 -0.829 0.000 2.369 113 Q HA -0.074 4.267 4.340 0.003 0.000 0.206 113 Q C 1.940 177.547 176.000 -0.656 0.000 0.963 113 Q CA 1.689 56.874 55.803 -1.030 0.000 0.894 113 Q CB -0.903 26.578 28.738 -2.095 0.000 0.965 113 Q HN 0.862 nan 8.270 nan 0.000 0.475 114 T N -4.107 110.176 114.554 -0.451 0.000 3.081 114 T HA 0.135 4.487 4.350 0.003 0.000 0.250 114 T C 1.381 175.990 174.700 -0.150 0.000 1.100 114 T CA 0.040 61.992 62.100 -0.247 0.000 1.038 114 T CB 0.145 68.894 68.868 -0.199 0.000 0.962 114 T HN -0.027 nan 8.240 nan 0.000 0.516 115 V N 1.404 121.171 119.914 -0.244 0.000 3.483 115 V HA 0.367 4.489 4.120 0.003 0.000 0.301 115 V C 0.424 176.456 176.094 -0.104 0.000 1.389 115 V CA 0.072 62.236 62.300 -0.227 0.000 1.101 115 V CB -0.626 30.851 31.823 -0.576 0.000 0.971 115 V HN 0.675 nan 8.190 nan 0.000 0.434 116 K N -1.464 118.888 120.400 -0.080 0.000 2.548 116 K HA 0.602 4.924 4.320 0.003 0.000 0.282 116 K C 0.420 176.962 176.600 -0.097 0.000 1.006 116 K CA -0.031 56.245 56.287 -0.018 0.000 0.892 116 K CB 1.733 34.203 32.500 -0.050 0.000 1.499 116 K HN 0.175 nan 8.250 nan 0.000 0.433 117 G N 0.204 108.984 108.800 -0.034 0.000 2.157 117 G HA2 -0.219 3.743 3.960 0.003 0.000 0.239 117 G HA3 -0.219 3.743 3.960 0.003 0.000 0.239 117 G C -0.323 174.504 174.900 -0.121 0.000 0.982 117 G CA 0.178 45.223 45.100 -0.091 0.000 0.650 117 G HN 0.400 nan 8.290 nan 0.000 0.527 118 F N 1.957 121.901 119.950 -0.011 0.000 2.266 118 F HA 0.523 5.052 4.527 0.003 0.000 0.287 118 F C 1.731 177.532 175.800 0.002 0.000 1.255 118 F CA 0.389 58.386 58.000 -0.005 0.000 1.201 118 F CB 0.213 39.201 39.000 -0.020 0.000 1.450 118 F HN 0.271 nan 8.300 nan 0.000 0.510 119 S N -0.260 115.584 115.700 0.241 0.000 2.603 119 S HA 0.612 5.084 4.470 0.003 0.000 0.268 119 S C 0.407 175.072 174.600 0.109 0.000 1.317 119 S CA -0.310 57.968 58.200 0.130 0.000 1.012 119 S CB 0.924 64.185 63.200 0.101 0.000 0.926 119 S HN 1.415 nan 8.310 nan 0.000 0.539 120 G N 2.502 111.347 108.800 0.075 0.000 2.523 120 G HA2 -0.351 3.611 3.960 0.003 0.000 0.271 120 G HA3 -0.351 3.611 3.960 0.003 0.000 0.271 120 G C 0.159 175.094 174.900 0.058 0.000 1.146 120 G CA 0.582 45.717 45.100 0.060 0.000 0.961 120 G HN 1.160 nan 8.290 nan 0.000 0.549 121 D N 1.277 121.707 120.400 0.051 0.000 2.378 121 D HA 0.352 4.994 4.640 0.003 0.000 0.222 121 D C 1.955 178.294 176.300 0.064 0.000 0.980 121 D CA 1.631 55.659 54.000 0.046 0.000 0.907 121 D CB -0.642 40.177 40.800 0.030 0.000 0.899 121 D HN 2.253 nan 8.370 nan 0.000 0.527 122 G N -0.512 108.349 108.800 0.102 0.000 2.148 122 G HA2 -0.266 3.695 3.960 0.003 0.000 0.254 122 G HA3 -0.266 3.695 3.960 0.003 0.000 0.254 122 G C -0.053 174.990 174.900 0.237 0.000 0.981 122 G CA 0.313 45.514 45.100 0.169 0.000 0.670 122 G HN 0.421 nan 8.290 nan 0.000 0.528 123 L N 1.631 122.918 121.223 0.106 0.000 2.322 123 L HA 0.524 4.866 4.340 0.003 0.000 0.279 123 L C -1.575 175.125 176.870 -0.284 0.000 1.036 123 L CA -2.479 52.364 54.840 0.005 0.000 0.807 123 L CB 1.715 43.751 42.059 -0.038 0.000 1.226 123 L HN -0.084 nan 8.230 nan 0.000 0.433 124 P HA 0.094 nan 4.420 nan 0.000 0.272 124 P C -0.881 176.189 177.300 -0.384 0.000 1.230 124 P CA -0.259 62.430 63.100 -0.686 0.000 0.788 124 P CB 0.769 32.255 31.700 -0.357 0.000 0.949 125 N N -0.162 118.344 118.700 -0.323 0.000 2.159 125 N HA 0.149 4.891 4.740 0.003 0.000 0.217 125 N C 0.037 175.547 175.510 0.000 0.000 1.223 125 N CA 0.171 53.151 53.050 -0.117 0.000 0.896 125 N CB 0.257 38.851 38.487 0.178 0.000 1.064 125 N HN 0.162 nan 8.380 nan 0.000 0.518 126 M N 0.742 120.285 119.600 -0.095 0.000 2.484 126 M HA 0.471 4.953 4.480 0.003 0.000 0.289 126 M C -1.450 174.778 176.300 -0.120 0.000 1.206 126 M CA -0.553 54.718 55.300 -0.049 0.000 0.892 126 M CB 2.470 35.043 32.600 -0.045 0.000 1.712 126 M HN -0.064 nan 8.290 nan 0.000 0.462 127 I N 2.742 123.247 120.570 -0.108 0.000 2.436 127 I HA 0.487 4.659 4.170 0.003 0.000 0.289 127 I C -1.000 175.026 176.117 -0.153 0.000 1.010 127 I CA -0.688 60.521 61.300 -0.151 0.000 1.098 127 I CB 2.384 40.296 38.000 -0.146 0.000 1.266 127 I HN 0.512 nan 8.210 nan 0.000 0.434 128 L N 6.261 127.355 121.223 -0.215 0.000 2.319 128 L HA 0.565 4.907 4.340 0.003 0.000 0.281 128 L C -1.409 175.302 176.870 -0.265 0.000 1.005 128 L CA -0.125 54.591 54.840 -0.206 0.000 0.828 128 L CB 1.115 43.060 42.059 -0.190 0.000 1.227 128 L HN 0.531 nan 8.230 nan 0.000 0.415 129 D N 2.612 122.903 120.400 -0.182 0.000 2.547 129 D HA 0.383 5.024 4.640 0.003 0.000 0.231 129 D C -1.718 174.498 176.300 -0.140 0.000 1.099 129 D CA -0.179 53.711 54.000 -0.184 0.000 0.901 129 D CB 2.422 43.126 40.800 -0.161 0.000 1.478 129 D HN 0.413 nan 8.370 nan 0.000 0.471 130 D N 0.990 121.297 120.400 -0.154 0.000 2.402 130 D HA 0.462 5.104 4.640 0.003 0.000 0.252 130 D C 0.709 176.819 176.300 -0.317 0.000 1.294 130 D CA 0.130 54.025 54.000 -0.174 0.000 0.948 130 D CB 0.489 41.225 40.800 -0.107 0.000 1.202 130 D HN 0.611 nan 8.370 nan 0.000 0.561 131 G N 2.232 110.754 108.800 -0.464 0.000 2.254 131 G HA2 -0.137 3.825 3.960 0.003 0.000 0.225 131 G HA3 -0.137 3.825 3.960 0.003 0.000 0.225 131 G C 1.063 175.867 174.900 -0.160 0.000 1.003 131 G CA 0.499 45.181 45.100 -0.697 0.000 0.622 131 G HN 1.584 nan 8.290 nan 0.000 0.507 132 G N -0.207 108.544 108.800 -0.082 0.000 2.176 132 G HA2 -0.227 3.734 3.960 0.003 0.000 0.232 132 G HA3 -0.227 3.734 3.960 0.003 0.000 0.232 132 G C 0.724 175.650 174.900 0.044 0.000 0.986 132 G CA 0.942 46.033 45.100 -0.014 0.000 0.643 132 G HN 0.686 nan 8.290 nan 0.000 0.522 133 D N -0.001 120.465 120.400 0.108 0.000 2.133 133 D HA -0.093 4.548 4.640 0.003 0.000 0.195 133 D C 2.425 178.726 176.300 0.002 0.000 0.997 133 D CA 1.533 55.603 54.000 0.116 0.000 0.840 133 D CB -0.118 40.812 40.800 0.217 0.000 0.947 133 D HN 0.526 nan 8.370 nan 0.000 0.452 134 L N 0.264 121.446 121.223 -0.068 0.000 2.131 134 L HA -0.034 4.308 4.340 0.003 0.000 0.206 134 L C 2.045 178.849 176.870 -0.110 0.000 1.087 134 L CA 1.580 56.340 54.840 -0.132 0.000 0.767 134 L CB -0.864 41.073 42.059 -0.204 0.000 0.917 134 L HN -0.088 nan 8.230 nan 0.000 0.441 135 T N 0.563 115.064 114.554 -0.090 0.000 2.652 135 T HA -0.162 4.190 4.350 0.003 0.000 0.267 135 T C 1.712 176.388 174.700 -0.041 0.000 1.039 135 T CA 1.814 63.870 62.100 -0.073 0.000 1.153 135 T CB -0.407 68.419 68.868 -0.071 0.000 0.863 135 T HN 0.384 nan 8.240 nan 0.000 0.428 136 N N 1.182 119.872 118.700 -0.017 0.000 2.120 136 N HA -0.024 4.718 4.740 0.003 0.000 0.188 136 N C 1.778 177.297 175.510 0.015 0.000 1.024 136 N CA 0.636 53.688 53.050 0.003 0.000 0.852 136 N CB -0.778 37.722 38.487 0.021 0.000 1.003 136 N HN 0.202 nan 8.380 nan 0.000 0.424 137 L N 0.976 122.206 121.223 0.012 0.000 2.013 137 L HA -0.131 4.211 4.340 0.003 0.000 0.212 137 L C 2.046 178.986 176.870 0.117 0.000 1.073 137 L CA 1.372 56.243 54.840 0.053 0.000 0.753 137 L CB -0.546 41.514 42.059 0.000 0.000 0.890 137 L HN -0.074 nan 8.230 nan 0.000 0.432 138 V N -0.314 119.604 119.914 0.007 0.000 2.307 138 V HA -0.293 3.829 4.120 0.003 0.000 0.245 138 V C 2.424 178.557 176.094 0.066 0.000 1.045 138 V CA 2.187 64.492 62.300 0.009 0.000 1.024 138 V CB -0.416 31.343 31.823 -0.106 0.000 0.651 138 V HN 0.424 nan 8.190 nan 0.000 0.449 139 I N 0.238 120.820 120.570 0.020 0.000 2.142 139 I HA -0.224 3.948 4.170 0.003 0.000 0.240 139 I C 2.164 178.297 176.117 0.026 0.000 1.078 139 I CA 1.751 63.059 61.300 0.013 0.000 1.343 139 I CB -0.486 37.511 38.000 -0.006 0.000 1.046 139 I HN 0.308 nan 8.210 nan 0.000 0.405 140 D N 0.158 120.576 120.400 0.031 0.000 2.194 140 D HA -0.038 4.604 4.640 0.003 0.000 0.204 140 D C 2.158 178.461 176.300 0.005 0.000 0.964 140 D CA 0.852 54.861 54.000 0.016 0.000 0.846 140 D CB 0.011 40.817 40.800 0.011 0.000 0.962 140 D HN 0.219 nan 8.370 nan 0.000 0.490 141 R N -0.696 119.829 120.500 0.043 0.000 2.373 141 R HA 0.129 4.471 4.340 0.003 0.000 0.221 141 R C 0.027 176.173 176.300 -0.257 0.000 0.893 141 R CA 0.010 56.062 56.100 -0.079 0.000 1.049 141 R CB 0.445 30.709 30.300 -0.060 0.000 1.119 141 R HN 0.248 nan 8.270 nan 0.000 0.535 142 Y N 1.356 121.627 120.300 -0.049 0.000 2.495 142 Y HA 0.274 4.826 4.550 0.003 0.000 0.362 142 Y C -1.572 174.297 175.900 -0.050 0.000 0.956 142 Y CA -1.884 56.185 58.100 -0.051 0.000 1.127 142 Y CB 1.326 39.749 38.460 -0.061 0.000 1.173 142 Y HN -0.075 nan 8.280 nan 0.000 0.639 143 P HA -0.215 nan 4.420 nan 0.000 0.220 143 P C 1.235 178.540 177.300 0.008 0.000 1.148 143 P CA 1.509 64.616 63.100 0.012 0.000 0.803 143 P CB 0.453 32.145 31.700 -0.013 0.000 0.782 144 E N 0.301 120.509 120.200 0.013 0.000 2.268 144 E HA -0.147 4.205 4.350 0.003 0.000 0.195 144 E C 1.858 178.460 176.600 0.004 0.000 0.995 144 E CA 0.800 57.203 56.400 0.006 0.000 0.836 144 E CB -1.118 28.586 29.700 0.006 0.000 0.763 144 E HN 0.220 nan 8.360 nan 0.000 0.491 145 L N 0.760 122.000 121.223 0.028 0.000 2.249 145 L HA 0.039 4.381 4.340 0.003 0.000 0.207 145 L C 2.304 179.137 176.870 -0.062 0.000 1.090 145 L CA 0.666 55.499 54.840 -0.012 0.000 0.802 145 L CB -0.256 41.810 42.059 0.012 0.000 0.947 145 L HN -0.100 nan 8.230 nan 0.000 0.453 146 V N 1.376 121.266 119.914 -0.040 0.000 2.277 146 V HA -0.269 3.853 4.120 0.003 0.000 0.253 146 V C -0.332 175.701 176.094 -0.101 0.000 1.067 146 V CA 2.546 64.809 62.300 -0.062 0.000 1.047 146 V CB -1.772 30.031 31.823 -0.034 0.000 0.649 146 V HN 0.409 nan 8.190 nan 0.000 0.447 147 P HA -0.030 nan 4.420 nan 0.000 0.242 147 P C 1.144 178.311 177.300 -0.222 0.000 1.197 147 P CA 1.002 64.030 63.100 -0.120 0.000 0.765 147 P CB -0.048 31.607 31.700 -0.076 0.000 0.936 148 K N -1.037 119.208 120.400 -0.259 0.000 2.367 148 K HA 0.142 4.464 4.320 0.003 0.000 0.194 148 K C 0.399 176.628 176.600 -0.618 0.000 1.027 148 K CA 0.113 56.157 56.287 -0.406 0.000 1.075 148 K CB 0.343 32.698 32.500 -0.243 0.000 0.845 148 K HN 0.046 nan 8.250 nan 0.000 0.529 149 I N 1.868 122.185 120.570 -0.422 0.000 2.301 149 I HA 0.067 4.238 4.170 0.003 0.000 0.292 149 I C 0.377 176.321 176.117 -0.289 0.000 1.046 149 I CA -0.024 61.080 61.300 -0.326 0.000 1.282 149 I CB 0.201 38.096 38.000 -0.174 0.000 1.409 149 I HN 0.023 nan 8.210 nan 0.000 0.484 150 F N 4.151 124.114 119.950 0.022 0.000 2.456 150 F HA 0.239 4.767 4.527 0.003 0.000 0.298 150 F C 1.497 177.302 175.800 0.009 0.000 1.104 150 F CA 0.184 58.202 58.000 0.029 0.000 1.435 150 F CB -0.034 39.008 39.000 0.070 0.000 1.078 150 F HN 0.578 nan 8.300 nan 0.000 0.546 151 G N -0.375 108.504 108.800 0.130 0.000 2.556 151 G HA2 0.519 4.481 3.960 0.003 0.000 0.294 151 G HA3 0.519 4.481 3.960 0.003 0.000 0.294 151 G C -1.768 173.118 174.900 -0.022 0.000 1.516 151 G CA -0.835 44.286 45.100 0.034 0.000 0.824 151 G HN -0.066 nan 8.290 nan 0.000 0.535 152 I N 1.410 121.948 120.570 -0.053 0.000 2.433 152 I HA 0.516 4.688 4.170 0.003 0.000 0.292 152 I C 0.359 176.422 176.117 -0.089 0.000 1.001 152 I CA -0.835 60.419 61.300 -0.078 0.000 1.119 152 I CB 2.328 40.279 38.000 -0.082 0.000 1.289 152 I HN 0.545 nan 8.210 nan 0.000 0.438 153 S N 3.582 119.228 115.700 -0.090 0.000 2.454 153 S HA 0.656 5.128 4.470 0.003 0.000 0.306 153 S C -0.722 173.831 174.600 -0.079 0.000 1.100 153 S CA -0.747 57.405 58.200 -0.080 0.000 1.087 153 S CB 1.979 65.142 63.200 -0.061 0.000 1.019 153 S HN 0.559 nan 8.310 nan 0.000 0.480 154 E N 0.995 121.148 120.200 -0.078 0.000 2.187 154 E HA 0.371 4.722 4.350 0.003 0.000 0.268 154 E C 0.423 176.994 176.600 -0.048 0.000 0.896 154 E CA -0.616 55.734 56.400 -0.083 0.000 0.766 154 E CB 1.778 31.409 29.700 -0.114 0.000 1.142 154 E HN 0.750 nan 8.360 nan 0.000 0.408 155 E N 2.605 122.786 120.200 -0.032 0.000 2.122 155 E HA 0.051 4.402 4.350 0.003 0.000 0.190 155 E C 0.069 176.671 176.600 0.003 0.000 0.977 155 E CA 0.791 57.208 56.400 0.028 0.000 0.820 155 E CB 0.297 30.050 29.700 0.088 0.000 0.770 155 E HN 0.390 nan 8.360 nan 0.000 0.462 156 T N -1.572 112.948 114.554 -0.058 0.000 2.930 156 T HA 0.282 4.633 4.350 0.003 0.000 0.290 156 T C 0.718 175.373 174.700 -0.075 0.000 1.052 156 T CA -0.070 61.990 62.100 -0.068 0.000 1.017 156 T CB 1.489 70.278 68.868 -0.132 0.000 1.137 156 T HN 0.045 nan 8.240 nan 0.000 0.511 157 T N 1.644 116.173 114.554 -0.042 0.000 2.635 157 T HA -0.162 4.190 4.350 0.003 0.000 0.267 157 T C 2.202 176.887 174.700 -0.026 0.000 1.040 157 T CA 2.451 64.541 62.100 -0.017 0.000 1.156 157 T CB -0.775 68.096 68.868 0.006 0.000 0.863 157 T HN 0.910 nan 8.240 nan 0.000 0.430 158 T N 0.235 114.753 114.554 -0.061 0.000 2.788 158 T HA -0.005 4.346 4.350 0.003 0.000 0.268 158 T C 2.257 176.925 174.700 -0.053 0.000 1.044 158 T CA 1.451 63.530 62.100 -0.035 0.000 1.139 158 T CB -1.066 67.772 68.868 -0.051 0.000 0.867 158 T HN 0.397 nan 8.240 nan 0.000 0.454 159 G N 1.060 109.769 108.800 -0.153 0.000 2.440 159 G HA2 -0.147 3.815 3.960 0.003 0.000 0.218 159 G HA3 -0.147 3.815 3.960 0.003 0.000 0.218 159 G C 1.652 176.498 174.900 -0.090 0.000 1.154 159 G CA 0.981 46.001 45.100 -0.133 0.000 0.767 159 G HN 0.489 nan 8.290 nan 0.000 0.552 160 V N 0.599 120.468 119.914 -0.074 0.000 2.358 160 V HA -0.143 3.979 4.120 0.003 0.000 0.246 160 V C 2.790 178.898 176.094 0.024 0.000 1.047 160 V CA 2.259 64.519 62.300 -0.066 0.000 1.035 160 V CB -0.420 31.387 31.823 -0.025 0.000 0.658 160 V HN 0.329 nan 8.190 nan 0.000 0.452 161 K N 0.428 120.876 120.400 0.080 0.000 2.063 161 K HA -0.253 4.069 4.320 0.003 0.000 0.208 161 K C 2.024 178.684 176.600 0.099 0.000 1.048 161 K CA 2.061 58.426 56.287 0.130 0.000 0.928 161 K CB -0.369 32.190 32.500 0.097 0.000 0.713 161 K HN 0.521 nan 8.250 nan 0.000 0.442 162 N N 0.624 119.355 118.700 0.051 0.000 2.166 162 N HA -0.117 4.625 4.740 0.003 0.000 0.186 162 N C 1.502 177.002 175.510 -0.017 0.000 1.019 162 N CA 0.846 53.917 53.050 0.036 0.000 0.856 162 N CB -0.006 38.510 38.487 0.048 0.000 0.993 162 N HN 0.075 nan 8.380 nan 0.000 0.426 163 L N -0.838 120.327 121.223 -0.097 0.000 2.017 163 L HA -0.182 4.160 4.340 0.003 0.000 0.208 163 L C 1.748 178.483 176.870 -0.227 0.000 1.073 163 L CA 1.099 55.812 54.840 -0.212 0.000 0.745 163 L CB -0.620 41.220 42.059 -0.365 0.000 0.894 163 L HN 0.264 nan 8.230 nan 0.000 0.432 164 Y N 0.122 120.403 120.300 -0.032 0.000 2.163 164 Y HA -0.247 4.305 4.550 0.004 0.000 0.288 164 Y C 2.669 178.561 175.900 -0.014 0.000 1.136 164 Y CA 1.395 59.478 58.100 -0.028 0.000 1.147 164 Y CB -0.508 37.936 38.460 -0.027 0.000 0.987 164 Y HN 0.086 nan 8.280 nan 0.000 0.509 165 K N 0.564 121.049 120.400 0.143 0.000 2.044 165 K HA -0.249 4.073 4.320 0.003 0.000 0.210 165 K C 2.223 178.853 176.600 0.049 0.000 1.049 165 K CA 1.784 58.121 56.287 0.082 0.000 0.927 165 K CB -0.152 32.388 32.500 0.066 0.000 0.713 165 K HN 0.182 nan 8.250 nan 0.000 0.443 166 R N 0.253 120.768 120.500 0.025 0.000 2.080 166 R HA -0.179 4.163 4.340 0.003 0.000 0.236 166 R C 2.491 178.796 176.300 0.009 0.000 1.137 166 R CA 1.715 57.819 56.100 0.006 0.000 0.943 166 R CB -0.671 29.619 30.300 -0.018 0.000 0.846 166 R HN 0.245 nan 8.270 nan 0.000 0.431 167 L N 1.199 122.425 121.223 0.006 0.000 2.042 167 L HA -0.197 4.144 4.340 0.003 0.000 0.210 167 L C 2.320 179.214 176.870 0.040 0.000 1.076 167 L CA 2.280 57.130 54.840 0.018 0.000 0.749 167 L CB -0.567 41.504 42.059 0.021 0.000 0.893 167 L HN 0.212 nan 8.230 nan 0.000 0.432 168 S N -1.727 114.008 115.700 0.058 0.000 2.507 168 S HA -0.120 4.352 4.470 0.003 0.000 0.235 168 S C 1.632 176.250 174.600 0.030 0.000 0.988 168 S CA 0.807 59.035 58.200 0.048 0.000 0.944 168 S CB -0.465 62.768 63.200 0.054 0.000 0.762 168 S HN 0.599 nan 8.310 nan 0.000 0.526 169 K N 0.328 120.743 120.400 0.025 0.000 2.373 169 K HA 0.316 4.638 4.320 0.003 0.000 0.202 169 K C 0.993 177.600 176.600 0.012 0.000 1.025 169 K CA 0.277 56.574 56.287 0.016 0.000 1.115 169 K CB 0.365 32.873 32.500 0.014 0.000 0.858 169 K HN 0.449 nan 8.250 nan 0.000 0.525 170 G N 2.292 111.100 108.800 0.013 0.000 2.160 170 G HA2 -0.239 3.723 3.960 0.003 0.000 0.251 170 G HA3 -0.239 3.723 3.960 0.003 0.000 0.251 170 G C 0.245 175.149 174.900 0.006 0.000 1.008 170 G CA 0.205 45.311 45.100 0.010 0.000 0.724 170 G HN 0.297 nan 8.290 nan 0.000 0.514 171 N N -0.635 118.067 118.700 0.004 0.000 2.235 171 N HA 0.216 4.958 4.740 0.003 0.000 0.209 171 N C 0.122 175.628 175.510 -0.007 0.000 1.122 171 N CA 0.035 53.085 53.050 -0.001 0.000 0.845 171 N CB 0.593 39.080 38.487 -0.000 0.000 1.004 171 N HN 0.464 nan 8.380 nan 0.000 0.499 172 L N 2.421 123.640 121.223 -0.008 0.000 2.313 172 L HA 0.450 4.792 4.340 0.003 0.000 0.273 172 L C -1.995 174.872 176.870 -0.004 0.000 1.028 172 L CA -1.517 53.314 54.840 -0.016 0.000 0.871 172 L CB 1.510 43.548 42.059 -0.034 0.000 1.242 172 L HN -0.152 nan 8.230 nan 0.000 0.434 173 P HA 0.210 nan 4.420 nan 0.000 0.261 173 P C -0.092 177.212 177.300 0.007 0.000 1.268 173 P CA 0.436 63.537 63.100 0.002 0.000 0.833 173 P CB 0.482 32.178 31.700 -0.007 0.000 1.231 174 I N -0.674 119.898 120.570 0.003 0.000 2.530 174 I HA 0.233 4.405 4.170 0.003 0.000 0.297 174 I C 0.364 176.507 176.117 0.043 0.000 1.011 174 I CA -0.792 60.516 61.300 0.013 0.000 1.107 174 I CB 2.084 40.073 38.000 -0.019 0.000 1.285 174 I HN -0.322 nan 8.210 nan 0.000 0.436 175 S N 3.331 119.089 115.700 0.097 0.000 2.580 175 S HA 0.688 5.160 4.470 0.003 0.000 0.274 175 S C -0.159 174.495 174.600 0.091 0.000 1.329 175 S CA -0.539 57.766 58.200 0.174 0.000 1.036 175 S CB 1.118 64.506 63.200 0.313 0.000 0.919 175 S HN 0.679 nan 8.310 nan 0.000 0.515 176 A N 2.829 125.715 122.820 0.108 0.000 2.401 176 A HA 0.741 5.063 4.320 0.003 0.000 0.310 176 A C -0.740 176.866 177.584 0.036 0.000 1.075 176 A CA -0.690 51.348 52.037 0.002 0.000 0.746 176 A CB 0.747 19.698 19.000 -0.081 0.000 1.277 176 A HN 0.774 nan 8.150 nan 0.000 0.425 177 I N 2.235 122.772 120.570 -0.055 0.000 2.336 177 I HA 0.168 4.340 4.170 0.003 0.000 0.292 177 I C -0.045 176.022 176.117 -0.083 0.000 0.991 177 I CA -0.685 60.591 61.300 -0.041 0.000 1.227 177 I CB 1.435 39.385 38.000 -0.084 0.000 1.366 177 I HN 0.665 nan 8.210 nan 0.000 0.466 178 N N 6.314 124.932 118.700 -0.138 0.000 2.402 178 N HA 0.068 4.809 4.740 0.003 0.000 0.259 178 N C 0.372 175.833 175.510 -0.083 0.000 1.167 178 N CA 0.198 53.133 53.050 -0.191 0.000 0.949 178 N CB 1.263 39.491 38.487 -0.433 0.000 1.212 178 N HN 0.414 nan 8.380 nan 0.000 0.493 179 V N 3.742 123.636 119.914 -0.034 0.000 3.174 179 V HA -0.063 4.059 4.120 0.003 0.000 0.254 179 V C 2.038 178.155 176.094 0.039 0.000 1.120 179 V CA 0.724 63.037 62.300 0.023 0.000 1.114 179 V CB -0.600 31.245 31.823 0.037 0.000 0.756 179 V HN 0.675 nan 8.190 nan 0.000 0.467 180 N N 1.014 119.724 118.700 0.017 0.000 2.104 180 N HA -0.189 4.553 4.740 0.003 0.000 0.190 180 N C 1.150 176.698 175.510 0.065 0.000 1.024 180 N CA 1.884 54.954 53.050 0.033 0.000 0.853 180 N CB -0.010 38.483 38.487 0.010 0.000 1.008 180 N HN 0.390 nan 8.380 nan 0.000 0.424 181 D N -0.747 119.700 120.400 0.079 0.000 2.349 181 D HA 0.047 4.688 4.640 0.003 0.000 0.214 181 D C 0.474 176.922 176.300 0.246 0.000 1.063 181 D CA 0.064 54.166 54.000 0.169 0.000 0.847 181 D CB 0.006 40.952 40.800 0.244 0.000 0.933 181 D HN 0.350 nan 8.370 nan 0.000 0.513 187 K N 0.604 121.011 120.400 0.012 0.000 2.211 187 K HA 0.133 4.455 4.320 0.003 0.000 0.204 187 K C 0.901 177.256 176.600 -0.409 0.000 1.047 187 K CA 2.055 58.256 56.287 -0.143 0.000 0.935 187 K CB -0.242 32.258 32.500 -0.001 0.000 0.728 187 K HN 0.505 nan 8.250 nan 0.000 0.452 188 F N -0.257 119.602 119.950 -0.153 0.000 2.515 188 F HA -0.015 4.513 4.527 0.003 0.000 0.267 188 F C 2.210 177.959 175.800 -0.084 0.000 0.923 188 F CA 0.101 58.070 58.000 -0.051 0.000 1.107 188 F CB -0.527 38.504 39.000 0.052 0.000 1.175 188 F HN -0.086 nan 8.300 nan 0.000 0.742 189 D N 0.982 121.478 120.400 0.160 0.000 2.269 189 D HA -0.262 4.380 4.640 0.003 0.000 0.191 189 D C 1.518 177.792 176.300 -0.044 0.000 1.007 189 D CA 2.451 56.484 54.000 0.055 0.000 0.855 189 D CB -0.423 40.433 40.800 0.094 0.000 0.979 189 D HN 0.143 nan 8.370 nan 0.000 0.452 190 N N 0.219 118.909 118.700 -0.017 0.000 2.106 190 N HA -0.091 4.651 4.740 0.003 0.000 0.188 190 N C 1.857 177.281 175.510 -0.143 0.000 1.029 190 N CA 0.579 53.617 53.050 -0.021 0.000 0.848 190 N CB -0.574 37.899 38.487 -0.023 0.000 1.007 190 N HN 0.337 nan 8.380 nan 0.000 0.423 191 L N -0.818 120.239 121.223 -0.278 0.000 2.071 191 L HA -0.053 4.289 4.340 0.003 0.000 0.201 191 L C 1.717 178.412 176.870 -0.291 0.000 1.076 191 L CA 0.958 55.582 54.840 -0.360 0.000 0.755 191 L CB -0.264 41.470 42.059 -0.542 0.000 0.915 191 L HN 0.027 nan 8.230 nan 0.000 0.445 192 Y N 0.218 120.412 120.300 -0.177 0.000 2.224 192 Y HA -0.102 4.449 4.550 0.002 0.000 0.289 192 Y C 2.484 178.254 175.900 -0.217 0.000 1.146 192 Y CA 0.836 58.841 58.100 -0.158 0.000 1.182 192 Y CB -1.560 36.837 38.460 -0.104 0.000 0.983 192 Y HN 0.217 nan 8.280 nan 0.000 0.524 193 G N -0.898 107.746 108.800 -0.261 0.000 2.433 193 G HA2 -0.248 3.714 3.960 0.003 0.000 0.216 193 G HA3 -0.248 3.714 3.960 0.003 0.000 0.216 193 G C 1.757 176.371 174.900 -0.478 0.000 1.186 193 G CA 1.378 45.991 45.100 -0.812 0.000 0.779 193 G HN 0.474 nan 8.290 nan 0.000 0.543 194 C N 0.082 119.246 119.300 -0.226 0.000 2.435 194 C HA 0.113 4.575 4.460 0.003 0.000 0.279 194 C C 2.743 177.714 174.990 -0.031 0.000 1.321 194 C CA 0.568 59.585 59.018 -0.001 0.000 1.752 194 C CB -0.778 26.974 27.740 0.020 0.000 1.959 194 C HN 0.499 nan 8.230 nan 0.000 0.500 195 R N 1.083 121.547 120.500 -0.061 0.000 2.249 195 R HA -0.129 4.213 4.340 0.003 0.000 0.230 195 R C 1.521 177.784 176.300 -0.061 0.000 1.121 195 R CA 1.437 57.504 56.100 -0.054 0.000 0.997 195 R CB -0.126 30.160 30.300 -0.023 0.000 0.867 195 R HN 0.643 nan 8.270 nan 0.000 0.465 196 E N -1.281 118.898 120.200 -0.036 0.000 2.364 196 E HA -0.006 4.346 4.350 0.003 0.000 0.203 196 E C 1.495 178.108 176.600 0.021 0.000 0.888 196 E CA 0.613 57.004 56.400 -0.016 0.000 0.989 196 E CB 0.632 30.334 29.700 0.003 0.000 0.985 196 E HN 0.338 nan 8.360 nan 0.000 0.499 197 S N 0.363 116.094 115.700 0.051 0.000 2.503 197 S HA 0.006 4.478 4.470 0.003 0.000 0.217 197 S C 1.906 176.551 174.600 0.074 0.000 0.999 197 S CA -0.103 58.154 58.200 0.094 0.000 0.914 197 S CB 0.138 63.453 63.200 0.190 0.000 0.782 197 S HN 0.119 nan 8.310 nan 0.000 0.520 198 L N 2.045 123.300 121.223 0.053 0.000 2.005 198 L HA 0.104 4.446 4.340 0.003 0.000 0.207 198 L C 2.388 179.287 176.870 0.048 0.000 1.072 198 L CA 1.609 56.476 54.840 0.045 0.000 0.744 198 L CB -0.690 41.386 42.059 0.027 0.000 0.895 198 L HN 0.191 nan 8.230 nan 0.000 0.433 199 V N 0.071 120.007 119.914 0.037 0.000 2.407 199 V HA -0.267 3.855 4.120 0.003 0.000 0.248 199 V C 2.359 178.510 176.094 0.095 0.000 1.055 199 V CA 1.815 64.156 62.300 0.069 0.000 1.049 199 V CB -0.821 31.034 31.823 0.054 0.000 0.662 199 V HN 0.564 nan 8.190 nan 0.000 0.455 200 D N 0.756 121.206 120.400 0.084 0.000 2.116 200 D HA -0.147 4.495 4.640 0.003 0.000 0.193 200 D C 2.206 178.550 176.300 0.073 0.000 0.998 200 D CA 1.821 55.872 54.000 0.086 0.000 0.836 200 D CB -0.540 40.307 40.800 0.079 0.000 0.951 200 D HN 0.366 nan 8.370 nan 0.000 0.449 201 G N 0.603 109.442 108.800 0.065 0.000 2.459 201 G HA2 -0.228 3.733 3.960 0.003 0.000 0.217 201 G HA3 -0.228 3.733 3.960 0.003 0.000 0.217 201 G C 1.992 176.927 174.900 0.058 0.000 1.183 201 G CA 0.929 46.063 45.100 0.056 0.000 0.776 201 G HN 0.395 nan 8.290 nan 0.000 0.552 202 I N 0.349 120.959 120.570 0.067 0.000 2.208 202 I HA -0.173 3.998 4.170 0.003 0.000 0.245 202 I C 2.824 178.982 176.117 0.068 0.000 1.097 202 I CA 1.122 62.465 61.300 0.071 0.000 1.363 202 I CB -0.114 37.934 38.000 0.080 0.000 1.051 202 I HN 0.062 nan 8.210 nan 0.000 0.413 203 K N 0.719 121.164 120.400 0.075 0.000 2.031 203 K HA -0.080 4.242 4.320 0.003 0.000 0.205 203 K C 2.215 178.847 176.600 0.053 0.000 1.049 203 K CA 1.176 57.504 56.287 0.068 0.000 0.939 203 K CB -0.304 32.247 32.500 0.084 0.000 0.717 203 K HN 0.343 nan 8.250 nan 0.000 0.438 204 R N 0.457 120.990 120.500 0.054 0.000 2.096 204 R HA -0.072 4.270 4.340 0.003 0.000 0.235 204 R C 2.319 178.640 176.300 0.035 0.000 1.127 204 R CA 1.236 57.363 56.100 0.046 0.000 0.968 204 R CB -0.285 30.045 30.300 0.051 0.000 0.861 204 R HN 0.166 nan 8.270 nan 0.000 0.440 205 A N 0.261 123.102 122.820 0.035 0.000 1.929 205 A HA -0.114 4.208 4.320 0.003 0.000 0.216 205 A C 2.029 179.627 177.584 0.024 0.000 1.176 205 A CA 1.866 53.918 52.037 0.026 0.000 0.628 205 A CB -0.159 18.858 19.000 0.030 0.000 0.816 205 A HN 0.473 nan 8.150 nan 0.000 0.444 206 T N -6.442 108.131 114.554 0.033 0.000 3.009 206 T HA 0.175 4.527 4.350 0.003 0.000 0.267 206 T C 0.241 174.956 174.700 0.025 0.000 0.942 206 T CA 0.802 62.919 62.100 0.030 0.000 0.883 206 T CB 0.181 69.076 68.868 0.045 0.000 1.192 206 T HN 0.326 nan 8.240 nan 0.000 0.524 207 D N 0.487 120.903 120.400 0.028 0.000 3.070 207 D HA -0.143 4.499 4.640 0.003 0.000 0.220 207 D C 0.377 176.688 176.300 0.017 0.000 1.176 207 D CA 0.626 54.638 54.000 0.021 0.000 0.924 207 D CB -1.904 38.902 40.800 0.010 0.000 1.124 207 D HN 0.518 nan 8.370 nan 0.000 0.411 208 V N 0.679 120.609 119.914 0.027 0.000 2.788 208 V HA -0.018 4.104 4.120 0.003 0.000 0.307 208 V C 0.921 177.024 176.094 0.015 0.000 1.069 208 V CA 0.177 62.491 62.300 0.023 0.000 1.173 208 V CB 1.017 32.865 31.823 0.042 0.000 0.925 208 V HN 0.212 nan 8.190 nan 0.000 0.492 209 M N 6.608 126.203 119.600 -0.008 0.000 2.228 209 M HA 0.239 4.721 4.480 0.003 0.000 0.351 209 M C 0.538 176.833 176.300 -0.009 0.000 1.233 209 M CA 0.051 55.337 55.300 -0.023 0.000 1.129 209 M CB 0.670 33.243 32.600 -0.045 0.000 1.604 209 M HN 0.586 nan 8.290 nan 0.000 0.457 210 I N 3.000 123.586 120.570 0.026 0.000 2.494 210 I HA 0.102 4.274 4.170 0.003 0.000 0.250 210 I C 1.184 177.323 176.117 0.036 0.000 1.112 210 I CA 0.465 61.808 61.300 0.073 0.000 1.438 210 I CB -1.592 36.540 38.000 0.220 0.000 1.111 210 I HN 0.785 nan 8.210 nan 0.000 0.431 211 A N 0.773 123.606 122.820 0.020 0.000 2.540 211 A HA 0.367 4.689 4.320 0.003 0.000 0.239 211 A C 1.511 179.072 177.584 -0.039 0.000 1.061 211 A CA 0.937 52.977 52.037 0.005 0.000 0.758 211 A CB -0.379 18.611 19.000 -0.017 0.000 0.991 211 A HN 0.784 nan 8.150 nan 0.000 0.502 212 G N 1.603 110.383 108.800 -0.033 0.000 2.241 212 G HA2 -0.216 3.745 3.960 0.003 0.000 0.244 212 G HA3 -0.216 3.745 3.960 0.003 0.000 0.244 212 G C 0.410 175.239 174.900 -0.118 0.000 0.998 212 G CA 0.527 45.590 45.100 -0.061 0.000 0.621 212 G HN 0.775 nan 8.290 nan 0.000 0.519 213 K N 1.271 121.578 120.400 -0.156 0.000 2.202 213 K HA 0.543 4.865 4.320 0.003 0.000 0.264 213 K C 0.056 176.669 176.600 0.022 0.000 1.010 213 K CA 0.074 56.226 56.287 -0.224 0.000 0.940 213 K CB 0.736 33.127 32.500 -0.180 0.000 0.983 213 K HN 0.161 nan 8.250 nan 0.000 0.475 214 T N 1.691 116.379 114.554 0.223 0.000 2.749 214 T HA 0.314 4.666 4.350 0.003 0.000 0.287 214 T C -0.298 174.417 174.700 0.026 0.000 0.970 214 T CA -0.464 61.707 62.100 0.119 0.000 0.980 214 T CB 0.226 69.155 68.868 0.103 0.000 0.924 214 T HN 0.464 nan 8.240 nan 0.000 0.456 215 C N 2.372 121.651 119.300 -0.036 0.000 2.456 215 C HA 0.658 5.120 4.460 0.003 0.000 0.325 215 C C 0.586 175.480 174.990 -0.159 0.000 1.217 215 C CA -1.169 57.785 59.018 -0.108 0.000 1.687 215 C CB 0.618 28.333 27.740 -0.042 0.000 2.270 215 C HN 0.998 nan 8.230 nan 0.000 0.499 216 C N 3.672 122.818 119.300 -0.257 0.000 2.251 216 C HA 0.710 5.172 4.460 0.003 0.000 0.323 216 C C -0.277 174.667 174.990 -0.076 0.000 1.241 216 C CA -0.068 58.839 59.018 -0.184 0.000 1.601 216 C CB -1.102 26.482 27.740 -0.259 0.000 2.251 216 C HN 0.756 nan 8.230 nan 0.000 0.488 217 V N 6.894 126.769 119.914 -0.065 0.000 2.347 217 V HA 0.292 4.414 4.120 0.003 0.000 0.280 217 V C 0.164 176.250 176.094 -0.013 0.000 1.021 217 V CA -0.363 61.917 62.300 -0.032 0.000 0.847 217 V CB 0.914 32.700 31.823 -0.061 0.000 0.990 217 V HN 1.005 nan 8.190 nan 0.000 0.444 218 C N 4.964 124.274 119.300 0.018 0.000 2.303 218 C HA 0.792 5.254 4.460 0.003 0.000 0.341 218 C C 0.967 175.977 174.990 0.034 0.000 1.244 218 C CA -0.063 58.968 59.018 0.021 0.000 1.765 218 C CB -0.731 27.024 27.740 0.026 0.000 2.379 218 C HN 1.324 nan 8.230 nan 0.000 0.530 219 G N 2.437 111.263 108.800 0.043 0.000 2.692 219 G HA2 -0.094 3.868 3.960 0.003 0.000 0.686 219 G HA3 -0.094 3.868 3.960 0.003 0.000 0.686 219 G C -1.153 173.824 174.900 0.128 0.000 1.243 219 G CA -0.552 44.589 45.100 0.067 0.000 0.782 219 G HN 0.885 nan 8.290 nan 0.000 0.625 220 Y N 1.769 122.044 120.300 -0.042 0.000 2.779 220 Y HA 0.510 5.060 4.550 0.001 0.000 0.271 220 Y C 1.136 177.015 175.900 -0.036 0.000 0.940 220 Y CA 0.443 58.510 58.100 -0.055 0.000 1.112 220 Y CB 0.087 38.511 38.460 -0.060 0.000 1.200 220 Y HN 1.069 nan 8.280 nan 0.000 0.643 221 G N 0.079 108.829 108.800 -0.084 0.000 2.508 221 G HA2 0.033 3.995 3.960 0.003 0.000 0.278 221 G HA3 0.033 3.995 3.960 0.003 0.000 0.278 221 G C 0.551 175.309 174.900 -0.237 0.000 1.389 221 G CA 0.037 45.065 45.100 -0.121 0.000 1.050 221 G HN 0.268 nan 8.290 nan 0.000 0.522 222 D N -1.079 119.212 120.400 -0.182 0.000 2.158 222 D HA -0.143 4.499 4.640 0.003 0.000 0.197 222 D C 2.664 178.842 176.300 -0.204 0.000 0.995 222 D CA 0.883 54.752 54.000 -0.217 0.000 0.846 222 D CB -0.256 40.445 40.800 -0.165 0.000 0.941 222 D HN 0.068 nan 8.370 nan 0.000 0.456 223 V N 0.990 120.826 119.914 -0.131 0.000 2.244 223 V HA -0.143 3.979 4.120 0.003 0.000 0.244 223 V C 2.649 178.675 176.094 -0.114 0.000 1.042 223 V CA 2.072 64.321 62.300 -0.085 0.000 1.006 223 V CB -1.121 30.688 31.823 -0.024 0.000 0.641 223 V HN 0.243 nan 8.190 nan 0.000 0.446 224 G N -0.328 108.395 108.800 -0.128 0.000 2.442 224 G HA2 -0.257 3.704 3.960 0.003 0.000 0.219 224 G HA3 -0.257 3.704 3.960 0.003 0.000 0.219 224 G C 1.658 176.407 174.900 -0.253 0.000 1.141 224 G CA 0.908 45.934 45.100 -0.123 0.000 0.763 224 G HN 0.477 nan 8.290 nan 0.000 0.554 225 K N 0.122 120.204 120.400 -0.531 0.000 2.026 225 K HA -0.041 4.280 4.320 0.003 0.000 0.208 225 K C 2.814 179.276 176.600 -0.230 0.000 1.048 225 K CA 0.960 56.878 56.287 -0.615 0.000 0.929 225 K CB -0.456 31.631 32.500 -0.690 0.000 0.713 225 K HN 0.274 nan 8.250 nan 0.000 0.439 226 G N 1.301 109.979 108.800 -0.202 0.000 2.421 226 G HA2 -0.268 3.694 3.960 0.003 0.000 0.216 226 G HA3 -0.268 3.694 3.960 0.003 0.000 0.216 226 G C 1.720 176.575 174.900 -0.076 0.000 1.171 226 G CA 1.048 46.073 45.100 -0.124 0.000 0.775 226 G HN 0.302 nan 8.290 nan 0.000 0.543 227 C N 0.984 120.241 119.300 -0.072 0.000 2.413 227 C HA 0.106 4.568 4.460 0.003 0.000 0.277 227 C C 3.571 178.537 174.990 -0.040 0.000 1.228 227 C CA 1.018 60.010 59.018 -0.044 0.000 1.731 227 C CB -1.081 26.641 27.740 -0.029 0.000 2.042 227 C HN 0.574 nan 8.230 nan 0.000 0.468 228 A N 0.588 123.376 122.820 -0.053 0.000 1.908 228 A HA 0.021 4.343 4.320 0.003 0.000 0.218 228 A C 2.381 180.018 177.584 0.088 0.000 1.181 228 A CA 2.262 54.257 52.037 -0.070 0.000 0.627 228 A CB -1.008 17.810 19.000 -0.303 0.000 0.818 228 A HN 0.612 nan 8.150 nan 0.000 0.445 229 A N -0.180 122.704 122.820 0.108 0.000 1.908 229 A HA 0.107 4.429 4.320 0.003 0.000 0.218 229 A C 2.506 180.095 177.584 0.008 0.000 1.181 229 A CA 2.294 54.399 52.037 0.113 0.000 0.627 229 A CB -1.015 18.022 19.000 0.061 0.000 0.818 229 A HN 1.066 nan 8.150 nan 0.000 0.445 230 A N -0.226 122.561 122.820 -0.056 0.000 1.855 230 A HA -0.015 4.307 4.320 0.003 0.000 0.215 230 A C 2.177 179.653 177.584 -0.181 0.000 1.191 230 A CA 1.506 53.440 52.037 -0.171 0.000 0.613 230 A CB -0.683 18.225 19.000 -0.154 0.000 0.829 230 A HN 0.468 nan 8.150 nan 0.000 0.442 231 L N -1.132 120.058 121.223 -0.055 0.000 2.017 231 L HA -0.188 4.154 4.340 0.003 0.000 0.208 231 L C 2.740 179.646 176.870 0.060 0.000 1.073 231 L CA 1.867 56.714 54.840 0.012 0.000 0.745 231 L CB -0.517 41.560 42.059 0.030 0.000 0.894 231 L HN 0.420 nan 8.230 nan 0.000 0.432 232 R N 0.413 120.969 120.500 0.093 0.000 2.096 232 R HA -0.218 4.124 4.340 0.003 0.000 0.240 232 R C 2.341 178.691 176.300 0.083 0.000 1.139 232 R CA 1.695 57.868 56.100 0.122 0.000 0.952 232 R CB -0.396 30.019 30.300 0.190 0.000 0.854 232 R HN 0.363 nan 8.270 nan 0.000 0.436 233 A N -0.247 122.588 122.820 0.025 0.000 1.978 233 A HA -0.136 4.186 4.320 0.003 0.000 0.220 233 A C 1.571 179.295 177.584 0.232 0.000 1.170 233 A CA 1.157 53.214 52.037 0.034 0.000 0.636 233 A CB -0.470 18.462 19.000 -0.112 0.000 0.810 233 A HN 0.386 nan 8.150 nan 0.000 0.448 234 F N -0.907 119.060 119.950 0.028 0.000 2.797 234 F HA 0.340 4.870 4.527 0.004 0.000 0.302 234 F C 1.819 177.625 175.800 0.009 0.000 1.130 234 F CA -0.023 57.987 58.000 0.016 0.000 1.387 234 F CB -0.528 38.481 39.000 0.015 0.000 1.107 234 F HN 0.380 nan 8.300 nan 0.000 0.577 235 G N 0.113 109.028 108.800 0.192 0.000 2.131 235 G HA2 -0.013 3.948 3.960 0.003 0.000 0.201 235 G HA3 -0.013 3.948 3.960 0.003 0.000 0.201 235 G C 0.297 175.243 174.900 0.078 0.000 1.000 235 G CA -0.109 45.053 45.100 0.104 0.000 0.680 235 G HN 0.602 nan 8.290 nan 0.000 0.514 236 A N -0.232 122.644 122.820 0.094 0.000 2.302 236 A HA 0.818 5.140 4.320 0.003 0.000 0.285 236 A C 0.610 178.237 177.584 0.072 0.000 1.105 236 A CA 0.104 52.181 52.037 0.067 0.000 0.816 236 A CB 0.548 19.589 19.000 0.069 0.000 1.067 236 A HN 0.827 nan 8.150 nan 0.000 0.489 237 R N 1.697 122.232 120.500 0.059 0.000 2.207 237 R HA 0.503 4.845 4.340 0.003 0.000 0.334 237 R C -1.494 174.850 176.300 0.074 0.000 1.013 237 R CA -0.248 55.894 56.100 0.070 0.000 0.858 237 R CB 0.580 30.910 30.300 0.050 0.000 1.094 237 R HN 0.454 nan 8.270 nan 0.000 0.457 238 V N 5.717 125.709 119.914 0.131 0.000 2.427 238 V HA 0.320 4.442 4.120 0.003 0.000 0.286 238 V C -0.207 175.924 176.094 0.062 0.000 1.034 238 V CA -0.725 61.621 62.300 0.077 0.000 0.893 238 V CB 1.665 33.522 31.823 0.056 0.000 0.982 238 V HN 0.511 nan 8.190 nan 0.000 0.452 239 V N 5.600 125.498 119.914 -0.028 0.000 2.435 239 V HA 0.499 4.621 4.120 0.003 0.000 0.290 239 V C -0.057 175.977 176.094 -0.099 0.000 1.030 239 V CA -0.565 61.710 62.300 -0.042 0.000 0.881 239 V CB 1.880 33.676 31.823 -0.045 0.000 0.983 239 V HN 0.605 nan 8.190 nan 0.000 0.445 240 V N 3.752 123.592 119.914 -0.123 0.000 2.547 240 V HA 0.670 4.792 4.120 0.003 0.000 0.299 240 V C 0.329 176.366 176.094 -0.094 0.000 1.040 240 V CA -0.342 61.865 62.300 -0.155 0.000 0.913 240 V CB 2.258 33.893 31.823 -0.313 0.000 0.992 240 V HN 1.045 nan 8.190 nan 0.000 0.449 241 T N 1.090 115.610 114.554 -0.058 0.000 2.885 241 T HA 0.807 5.159 4.350 0.003 0.000 0.285 241 T C -0.860 173.833 174.700 -0.011 0.000 1.019 241 T CA -0.622 61.457 62.100 -0.034 0.000 1.010 241 T CB 2.280 71.134 68.868 -0.024 0.000 1.022 241 T HN 0.598 nan 8.240 nan 0.000 0.466 242 E N 0.980 121.176 120.200 -0.007 0.000 2.390 242 E HA 0.350 4.702 4.350 0.003 0.000 0.280 242 E C 0.428 177.035 176.600 0.010 0.000 0.992 242 E CA -0.597 55.811 56.400 0.014 0.000 0.790 242 E CB 2.320 32.031 29.700 0.018 0.000 1.248 242 E HN 0.618 nan 8.360 nan 0.000 0.447 243 V N -2.018 117.907 119.914 0.018 0.000 3.621 243 V HA 0.302 4.424 4.120 0.003 0.000 0.263 243 V C 0.440 176.544 176.094 0.016 0.000 1.272 243 V CA 0.215 62.524 62.300 0.015 0.000 1.080 243 V CB 0.563 32.396 31.823 0.016 0.000 0.816 243 V HN 0.381 nan 8.190 nan 0.000 0.451 244 D N 1.890 122.303 120.400 0.022 0.000 2.280 244 D HA 0.371 5.013 4.640 0.003 0.000 0.236 244 D C -1.573 174.741 176.300 0.023 0.000 1.082 244 D CA -2.260 51.754 54.000 0.023 0.000 0.834 244 D CB 2.465 43.283 40.800 0.031 0.000 1.100 244 D HN 0.098 nan 8.370 nan 0.000 0.486 245 P HA -0.088 nan 4.420 nan 0.000 0.218 245 P C 1.788 179.100 177.300 0.019 0.000 1.149 245 P CA 0.727 63.834 63.100 0.012 0.000 0.817 245 P CB 0.630 32.335 31.700 0.008 0.000 0.785 246 I N 0.317 120.903 120.570 0.026 0.000 2.142 246 I HA -0.280 3.892 4.170 0.003 0.000 0.240 246 I C 2.031 178.182 176.117 0.058 0.000 1.078 246 I CA 1.784 63.105 61.300 0.035 0.000 1.343 246 I CB -1.054 36.965 38.000 0.032 0.000 1.046 246 I HN -0.090 nan 8.210 nan 0.000 0.405 247 N N 1.017 119.763 118.700 0.077 0.000 2.223 247 N HA -0.128 4.614 4.740 0.003 0.000 0.185 247 N C 1.805 177.377 175.510 0.104 0.000 1.016 247 N CA 1.411 54.550 53.050 0.147 0.000 0.863 247 N CB -0.333 38.251 38.487 0.161 0.000 0.983 247 N HN 0.377 nan 8.380 nan 0.000 0.429 248 A N 0.405 123.242 122.820 0.028 0.000 1.898 248 A HA -0.015 4.307 4.320 0.003 0.000 0.216 248 A C 2.056 179.612 177.584 -0.046 0.000 1.181 248 A CA 0.794 52.808 52.037 -0.038 0.000 0.620 248 A CB -0.656 18.329 19.000 -0.024 0.000 0.819 248 A HN 0.230 nan 8.150 nan 0.000 0.442 249 L N -0.012 121.206 121.223 -0.007 0.000 2.046 249 L HA -0.188 4.154 4.340 0.003 0.000 0.208 249 L C 2.456 179.331 176.870 0.008 0.000 1.077 249 L CA 2.136 56.975 54.840 -0.002 0.000 0.747 249 L CB -0.825 41.240 42.059 0.009 0.000 0.896 249 L HN 0.502 nan 8.230 nan 0.000 0.432 250 Q N -0.788 119.040 119.800 0.047 0.000 2.002 250 Q HA -0.251 4.091 4.340 0.003 0.000 0.204 250 Q C 2.264 178.305 176.000 0.069 0.000 0.988 250 Q CA 2.002 57.871 55.803 0.110 0.000 0.843 250 Q CB -0.465 28.415 28.738 0.237 0.000 0.908 250 Q HN 0.680 nan 8.270 nan 0.000 0.420 251 A N 0.960 123.673 122.820 -0.179 0.000 1.917 251 A HA -0.276 4.046 4.320 0.003 0.000 0.219 251 A C 2.230 179.765 177.584 -0.082 0.000 1.182 251 A CA 2.232 53.981 52.037 -0.480 0.000 0.633 251 A CB -0.939 17.467 19.000 -0.990 0.000 0.819 251 A HN 0.494 nan 8.150 nan 0.000 0.448 252 S N -1.129 114.523 115.700 -0.079 0.000 2.402 252 S HA -0.124 4.348 4.470 0.003 0.000 0.229 252 S C 1.901 176.478 174.600 -0.039 0.000 1.021 252 S CA 1.635 59.810 58.200 -0.042 0.000 0.974 252 S CB -0.420 62.757 63.200 -0.038 0.000 0.800 252 S HN 0.368 nan 8.310 nan 0.000 0.484 253 M N 1.050 120.638 119.600 -0.019 0.000 2.374 253 M HA 0.166 4.648 4.480 0.003 0.000 0.264 253 M C 1.293 177.575 176.300 -0.029 0.000 1.067 253 M CA 0.975 56.267 55.300 -0.014 0.000 1.103 253 M CB -1.076 31.530 32.600 0.012 0.000 1.402 253 M HN 0.323 nan 8.290 nan 0.000 0.444 254 E N -0.243 119.939 120.200 -0.030 0.000 2.465 254 E HA 0.245 4.597 4.350 0.003 0.000 0.191 254 E C 1.232 177.610 176.600 -0.371 0.000 1.053 254 E CA 0.335 56.674 56.400 -0.103 0.000 0.869 254 E CB -0.063 29.689 29.700 0.085 0.000 0.977 254 E HN 0.602 nan 8.360 nan 0.000 0.483 255 G N 0.734 109.365 108.800 -0.282 0.000 2.141 255 G HA2 -0.265 3.697 3.960 0.003 0.000 0.231 255 G HA3 -0.265 3.697 3.960 0.003 0.000 0.231 255 G C -0.316 174.390 174.900 -0.324 0.000 0.984 255 G CA -0.206 44.710 45.100 -0.307 0.000 0.660 255 G HN 0.172 nan 8.290 nan 0.000 0.525 256 Y N 0.537 120.787 120.300 -0.083 0.000 2.342 256 Y HA 0.597 5.149 4.550 0.003 0.000 0.334 256 Y C 0.773 176.611 175.900 -0.103 0.000 1.067 256 Y CA -0.884 57.155 58.100 -0.101 0.000 1.128 256 Y CB 1.131 39.492 38.460 -0.164 0.000 1.200 256 Y HN 0.239 nan 8.280 nan 0.000 0.464 257 Q N 2.075 121.927 119.800 0.086 0.000 2.311 257 Q HA 0.307 4.649 4.340 0.003 0.000 0.272 257 Q C -1.283 174.714 176.000 -0.004 0.000 1.012 257 Q CA -0.138 55.679 55.803 0.023 0.000 0.891 257 Q CB 0.607 29.354 28.738 0.014 0.000 1.201 257 Q HN 0.582 nan 8.270 nan 0.000 0.391 258 V N 3.572 123.469 119.914 -0.029 0.000 2.370 258 V HA 0.781 4.902 4.120 0.003 0.000 0.283 258 V C -0.207 175.865 176.094 -0.036 0.000 1.023 258 V CA -0.170 62.098 62.300 -0.053 0.000 0.857 258 V CB 0.745 32.528 31.823 -0.067 0.000 0.985 258 V HN 0.905 nan 8.190 nan 0.000 0.443 259 A N 4.906 127.704 122.820 -0.037 0.000 2.567 259 A HA 0.906 5.228 4.320 0.003 0.000 0.289 259 A C -1.117 176.452 177.584 -0.026 0.000 1.177 259 A CA -0.796 51.225 52.037 -0.027 0.000 0.694 259 A CB 1.202 20.188 19.000 -0.023 0.000 1.292 259 A HN 0.654 nan 8.150 nan 0.000 0.425 260 L N 0.475 121.687 121.223 -0.019 0.000 2.421 260 L HA 0.300 4.641 4.340 0.003 0.000 0.263 260 L C 1.450 178.304 176.870 -0.027 0.000 1.122 260 L CA -0.765 54.065 54.840 -0.017 0.000 0.804 260 L CB 0.967 43.024 42.059 -0.004 0.000 1.150 260 L HN 0.546 nan 8.230 nan 0.000 0.457 261 V N 0.796 120.678 119.914 -0.053 0.000 2.392 261 V HA -0.249 3.873 4.120 0.003 0.000 0.249 261 V C 2.104 178.162 176.094 -0.061 0.000 1.059 261 V CA 1.761 63.997 62.300 -0.107 0.000 1.051 261 V CB -0.622 30.992 31.823 -0.348 0.000 0.658 261 V HN 0.790 nan 8.190 nan 0.000 0.455 262 E N 0.119 120.314 120.200 -0.008 0.000 2.153 262 E HA -0.185 4.167 4.350 0.003 0.000 0.194 262 E C 1.909 178.518 176.600 0.015 0.000 0.988 262 E CA 1.206 57.630 56.400 0.039 0.000 0.811 262 E CB -0.368 29.360 29.700 0.046 0.000 0.746 262 E HN 0.589 nan 8.360 nan 0.000 0.466 263 D N -0.688 119.714 120.400 0.002 0.000 2.218 263 D HA -0.102 4.539 4.640 0.003 0.000 0.204 263 D C 1.581 177.880 176.300 -0.002 0.000 0.976 263 D CA 1.406 55.404 54.000 -0.005 0.000 0.853 263 D CB 0.296 41.090 40.800 -0.010 0.000 0.939 263 D HN 0.289 nan 8.370 nan 0.000 0.481 264 V N -2.037 117.882 119.914 0.007 0.000 3.502 264 V HA 0.112 4.233 4.120 0.003 0.000 0.288 264 V C 2.146 178.273 176.094 0.054 0.000 1.461 264 V CA 0.158 62.456 62.300 -0.002 0.000 1.029 264 V CB -0.419 31.374 31.823 -0.050 0.000 0.843 264 V HN 0.023 nan 8.190 nan 0.000 0.438 265 M N 1.633 121.316 119.600 0.139 0.000 2.260 265 M HA -0.006 4.476 4.480 0.003 0.000 0.261 265 M C 1.931 178.403 176.300 0.286 0.000 1.066 265 M CA 2.569 58.056 55.300 0.311 0.000 1.082 265 M CB -0.719 31.994 32.600 0.188 0.000 1.388 265 M HN 0.310 nan 8.290 nan 0.000 0.419 266 A N 0.018 122.922 122.820 0.140 0.000 2.123 266 A HA -0.008 4.314 4.320 0.003 0.000 0.214 266 A C 1.512 179.124 177.584 0.046 0.000 1.152 266 A CA 1.052 53.153 52.037 0.106 0.000 0.728 266 A CB -0.167 18.867 19.000 0.056 0.000 0.814 266 A HN 0.614 nan 8.150 nan 0.000 0.464 267 D N -0.377 120.023 120.400 0.000 0.000 2.455 267 D HA 0.234 4.876 4.640 0.003 0.000 0.228 267 D C 0.837 177.011 176.300 -0.210 0.000 1.070 267 D CA 0.613 54.560 54.000 -0.087 0.000 0.881 267 D CB 0.044 40.812 40.800 -0.053 0.000 1.087 267 D HN 0.321 nan 8.370 nan 0.000 0.498 268 A N 0.891 123.572 122.820 -0.231 0.000 2.454 268 A HA 0.109 4.431 4.320 0.003 0.000 0.260 268 A C 0.387 177.751 177.584 -0.366 0.000 1.106 268 A CA 0.000 51.785 52.037 -0.420 0.000 0.780 268 A CB 0.008 18.449 19.000 -0.932 0.000 1.044 268 A HN 0.123 nan 8.150 nan 0.000 0.498 269 H N 1.767 120.751 119.070 -0.143 0.000 2.462 269 H HA 0.205 4.762 4.556 0.003 0.000 0.292 269 H C -0.004 175.316 175.328 -0.015 0.000 1.049 269 H CA 1.484 57.516 56.048 -0.026 0.000 1.334 269 H CB -0.030 29.731 29.762 -0.001 0.000 1.404 269 H HN 0.581 nan 8.280 nan 0.000 0.544 270 I N -0.142 120.397 120.570 -0.052 0.000 2.619 270 I HA 0.235 4.407 4.170 0.003 0.000 0.292 270 I C -1.361 174.616 176.117 -0.233 0.000 1.100 270 I CA -0.746 60.555 61.300 0.003 0.000 1.043 270 I CB 2.518 40.549 38.000 0.051 0.000 1.239 270 I HN -0.117 nan 8.210 nan 0.000 0.420 271 F N 4.854 124.843 119.950 0.065 0.000 2.493 271 F HA 0.615 5.144 4.527 0.003 0.000 0.329 271 F C -0.318 175.505 175.800 0.039 0.000 1.126 271 F CA -0.961 57.059 58.000 0.032 0.000 0.937 271 F CB 2.032 41.043 39.000 0.017 0.000 1.146 271 F HN -0.047 nan 8.300 nan 0.000 0.442 272 V N 1.999 122.010 119.914 0.162 0.000 2.483 272 V HA 0.442 4.564 4.120 0.003 0.000 0.297 272 V C -0.297 175.851 176.094 0.090 0.000 1.027 272 V CA -0.879 61.488 62.300 0.110 0.000 0.855 272 V CB 1.934 33.794 31.823 0.062 0.000 0.995 272 V HN 0.816 nan 8.190 nan 0.000 0.424 273 T N 0.162 114.769 114.554 0.088 0.000 2.799 273 T HA 0.526 4.878 4.350 0.003 0.000 0.286 273 T C 0.512 175.245 174.700 0.055 0.000 0.973 273 T CA 0.134 62.275 62.100 0.067 0.000 1.035 273 T CB 1.444 70.354 68.868 0.069 0.000 0.932 273 T HN 0.865 nan 8.240 nan 0.000 0.469 274 T N -1.948 112.633 114.554 0.044 0.000 3.399 274 T HA 0.157 4.509 4.350 0.003 0.000 0.305 274 T C 1.449 176.170 174.700 0.035 0.000 0.983 274 T CA 0.195 62.315 62.100 0.034 0.000 0.967 274 T CB -0.370 68.507 68.868 0.014 0.000 1.186 274 T HN 0.732 nan 8.240 nan 0.000 0.504 275 T N -1.664 112.917 114.554 0.045 0.000 2.978 275 T HA 0.362 4.713 4.350 0.003 0.000 0.262 275 T C 2.115 176.847 174.700 0.054 0.000 1.063 275 T CA 1.044 63.172 62.100 0.046 0.000 1.140 275 T CB -0.743 68.153 68.868 0.047 0.000 0.886 275 T HN 1.345 nan 8.240 nan 0.000 0.470 276 G N 1.501 110.342 108.800 0.069 0.000 2.147 276 G HA2 -0.214 3.747 3.960 0.003 0.000 0.244 276 G HA3 -0.214 3.747 3.960 0.003 0.000 0.244 276 G C -0.121 174.846 174.900 0.111 0.000 1.005 276 G CA 0.092 45.245 45.100 0.089 0.000 0.713 276 G HN 0.676 nan 8.290 nan 0.000 0.515 277 N N -0.143 118.616 118.700 0.098 0.000 2.321 277 N HA 0.405 5.146 4.740 0.003 0.000 0.290 277 N C -1.155 174.408 175.510 0.088 0.000 1.212 277 N CA -0.717 52.387 53.050 0.090 0.000 0.767 277 N CB 1.562 40.086 38.487 0.062 0.000 1.494 277 N HN 0.047 nan 8.380 nan 0.000 0.479 278 D N 0.222 120.666 120.400 0.074 0.000 2.329 278 D HA 0.153 4.795 4.640 0.003 0.000 0.246 278 D C -0.342 175.983 176.300 0.041 0.000 1.111 278 D CA 0.509 54.546 54.000 0.061 0.000 0.941 278 D CB 0.519 41.344 40.800 0.043 0.000 1.169 278 D HN 0.399 nan 8.370 nan 0.000 0.441 279 D N 0.743 121.164 120.400 0.034 0.000 2.699 279 D HA -0.154 4.488 4.640 0.003 0.000 0.239 279 D C 1.097 177.406 176.300 0.016 0.000 1.136 279 D CA 0.171 54.178 54.000 0.011 0.000 0.668 279 D CB -0.464 40.331 40.800 -0.007 0.000 1.060 279 D HN 0.285 nan 8.370 nan 0.000 0.429 280 I N -0.629 119.955 120.570 0.023 0.000 2.429 280 I HA -0.023 4.148 4.170 0.003 0.000 0.247 280 I C 1.382 177.498 176.117 -0.000 0.000 1.099 280 I CA 0.784 62.095 61.300 0.019 0.000 1.422 280 I CB -0.115 37.896 38.000 0.018 0.000 1.112 280 I HN 0.115 nan 8.210 nan 0.000 0.430 281 I N 2.582 123.125 120.570 -0.045 0.000 2.330 281 I HA 0.259 4.431 4.170 0.003 0.000 0.289 281 I C 0.482 176.461 176.117 -0.229 0.000 1.001 281 I CA -0.048 61.159 61.300 -0.154 0.000 1.193 281 I CB 0.792 38.622 38.000 -0.283 0.000 1.345 281 I HN 0.178 nan 8.210 nan 0.000 0.461 282 T N 0.811 115.222 114.554 -0.238 0.000 2.858 282 T HA 0.310 4.662 4.350 0.003 0.000 0.285 282 T C 1.249 175.471 174.700 -0.796 0.000 1.052 282 T CA 0.011 61.815 62.100 -0.493 0.000 1.009 282 T CB 1.514 70.093 68.868 -0.481 0.000 1.241 282 T HN 0.509 nan 8.240 nan 0.000 0.542 283 S N 0.208 115.399 115.700 -0.848 0.000 2.392 283 S HA -0.223 4.249 4.470 0.003 0.000 0.232 283 S C 1.209 175.281 174.600 -0.881 0.000 1.041 283 S CA 1.894 59.242 58.200 -1.420 0.000 1.026 283 S CB -1.125 61.004 63.200 -1.785 0.000 0.845 283 S HN 0.737 nan 8.310 nan 0.000 0.465 284 D N 0.933 120.890 120.400 -0.738 0.000 2.350 284 D HA 0.029 4.671 4.640 0.003 0.000 0.216 284 D C 1.432 177.432 176.300 -0.500 0.000 0.968 284 D CA 1.100 54.751 54.000 -0.582 0.000 0.894 284 D CB -0.210 40.227 40.800 -0.604 0.000 0.909 284 D HN 0.793 nan 8.370 nan 0.000 0.520 285 H N -2.022 116.824 119.070 -0.374 0.000 2.426 285 H HA 0.149 4.707 4.556 0.003 0.000 0.286 285 H C 1.424 176.567 175.328 -0.309 0.000 0.990 285 H CA -0.192 55.650 56.048 -0.343 0.000 1.237 285 H CB -0.065 29.380 29.762 -0.528 0.000 1.466 285 H HN -0.052 nan 8.280 nan 0.000 0.525 286 F N 1.463 121.330 119.950 -0.138 0.000 2.087 286 F HA -0.134 4.395 4.527 0.004 0.000 0.299 286 F C -0.644 175.116 175.800 -0.067 0.000 1.100 286 F CA 1.092 59.039 58.000 -0.087 0.000 1.226 286 F CB -1.764 37.248 39.000 0.021 0.000 0.983 286 F HN 0.172 nan 8.300 nan 0.000 0.479 287 P HA -0.124 nan 4.420 nan 0.000 0.225 287 P C 0.977 178.138 177.300 -0.231 0.000 1.148 287 P CA 1.492 64.506 63.100 -0.144 0.000 0.779 287 P CB -0.115 31.381 31.700 -0.341 0.000 0.780 288 H N -2.889 116.234 119.070 0.088 0.000 2.652 288 H HA 0.287 4.845 4.556 0.003 0.000 0.274 288 H C 0.889 176.275 175.328 0.097 0.000 1.021 288 H CA 0.029 56.123 56.048 0.076 0.000 1.187 288 H CB -0.220 29.576 29.762 0.057 0.000 1.505 288 H HN 0.233 nan 8.280 nan 0.000 0.530 289 M N 2.065 121.782 119.600 0.196 0.000 2.243 289 M HA 0.122 4.604 4.480 0.003 0.000 0.341 289 M C 1.097 177.506 176.300 0.183 0.000 1.130 289 M CA -0.021 55.409 55.300 0.217 0.000 1.162 289 M CB 1.236 33.960 32.600 0.206 0.000 1.497 289 M HN 0.155 nan 8.290 nan 0.000 0.456 290 R N 1.078 121.676 120.500 0.162 0.000 2.863 290 R HA 0.091 4.433 4.340 0.003 0.000 0.273 290 R C -0.542 175.841 176.300 0.138 0.000 1.057 290 R CA -0.618 55.547 56.100 0.108 0.000 1.191 290 R CB 0.195 30.510 30.300 0.025 0.000 1.104 290 R HN 0.515 nan 8.270 nan 0.000 0.519 291 D N 0.216 120.693 120.400 0.129 0.000 2.455 291 D HA -0.012 4.629 4.640 0.003 0.000 0.241 291 D C -0.305 176.104 176.300 0.181 0.000 1.138 291 D CA 0.868 54.971 54.000 0.172 0.000 0.877 291 D CB 0.316 41.221 40.800 0.175 0.000 1.187 291 D HN 0.624 nan 8.370 nan 0.000 0.451 292 D N 1.015 121.544 120.400 0.215 0.000 3.059 292 D HA -0.211 4.431 4.640 0.003 0.000 0.220 292 D C -0.361 176.058 176.300 0.198 0.000 1.169 292 D CA 1.015 55.124 54.000 0.182 0.000 0.902 292 D CB -1.470 39.401 40.800 0.118 0.000 1.116 292 D HN 0.569 nan 8.370 nan 0.000 0.417 293 A N 0.136 123.095 122.820 0.230 0.000 2.587 293 A HA 0.294 4.616 4.320 0.003 0.000 0.235 293 A C 0.716 178.483 177.584 0.304 0.000 1.044 293 A CA 0.483 52.697 52.037 0.295 0.000 0.754 293 A CB 0.244 19.486 19.000 0.404 0.000 0.968 293 A HN 0.340 nan 8.150 nan 0.000 0.509 294 I N 2.727 123.487 120.570 0.316 0.000 2.339 294 I HA 0.341 4.513 4.170 0.003 0.000 0.290 294 I C -0.582 175.743 176.117 0.346 0.000 0.994 294 I CA -0.552 60.911 61.300 0.272 0.000 1.191 294 I CB 1.734 39.850 38.000 0.194 0.000 1.343 294 I HN 0.314 nan 8.210 nan 0.000 0.458 295 V N 5.891 125.983 119.914 0.297 0.000 2.448 295 V HA 0.581 4.703 4.120 0.003 0.000 0.295 295 V C -0.121 176.103 176.094 0.216 0.000 1.025 295 V CA -0.508 61.963 62.300 0.284 0.000 0.859 295 V CB 1.394 33.380 31.823 0.272 0.000 0.988 295 V HN 1.013 nan 8.190 nan 0.000 0.431 296 C N 2.621 122.037 119.300 0.193 0.000 3.318 296 C HA 0.891 5.353 4.460 0.003 0.000 0.322 296 C C -0.919 174.148 174.990 0.129 0.000 1.398 296 C CA -0.918 58.188 59.018 0.147 0.000 1.339 296 C CB 1.393 29.207 27.740 0.124 0.000 1.668 296 C HN 0.873 nan 8.230 nan 0.000 0.462 297 N N -0.445 118.319 118.700 0.106 0.000 2.229 297 N HA 0.688 5.430 4.740 0.003 0.000 0.298 297 N C -0.717 174.833 175.510 0.066 0.000 1.114 297 N CA -0.743 52.360 53.050 0.088 0.000 0.776 297 N CB 1.891 40.434 38.487 0.093 0.000 1.501 297 N HN 0.953 nan 8.380 nan 0.000 0.474 298 I N 0.750 121.352 120.570 0.053 0.000 4.338 298 I HA 0.472 4.644 4.170 0.003 0.000 0.329 298 I C 0.710 176.845 176.117 0.029 0.000 1.378 298 I CA -0.332 60.990 61.300 0.036 0.000 1.170 298 I CB 0.074 38.098 38.000 0.039 0.000 1.206 298 I HN 0.650 nan 8.210 nan 0.000 0.432 299 G N -0.646 108.178 108.800 0.040 0.000 2.667 299 G HA2 -0.067 3.895 3.960 0.003 0.000 0.250 299 G HA3 -0.067 3.895 3.960 0.003 0.000 0.250 299 G C 0.390 175.299 174.900 0.015 0.000 1.212 299 G CA 0.082 45.208 45.100 0.043 0.000 0.874 299 G HN 0.389 nan 8.290 nan 0.000 0.561 300 H N -0.144 118.854 119.070 -0.120 0.000 2.353 300 H HA 0.030 4.587 4.556 0.003 0.000 0.300 300 H C 0.169 175.272 175.328 -0.374 0.000 1.090 300 H CA 1.151 57.020 56.048 -0.298 0.000 1.327 300 H CB -0.051 29.411 29.762 -0.500 0.000 1.383 300 H HN 0.240 nan 8.280 nan 0.000 0.508 301 F N 0.942 120.913 119.950 0.035 0.000 2.443 301 F HA 0.151 4.680 4.527 0.003 0.000 0.335 301 F C 1.296 177.095 175.800 -0.002 0.000 1.104 301 F CA -1.133 56.856 58.000 -0.019 0.000 1.013 301 F CB 1.214 40.236 39.000 0.036 0.000 1.136 301 F HN 0.232 nan 8.300 nan 0.000 0.470 302 D N -0.592 119.929 120.400 0.202 0.000 2.351 302 D HA -0.163 4.479 4.640 0.003 0.000 0.216 302 D C 1.227 177.606 176.300 0.132 0.000 0.968 302 D CA 1.353 55.435 54.000 0.137 0.000 0.899 302 D CB -0.648 40.219 40.800 0.112 0.000 0.907 302 D HN 0.611 nan 8.370 nan 0.000 0.514 303 T N -1.560 113.078 114.554 0.140 0.000 3.163 303 T HA -0.013 4.338 4.350 0.003 0.000 0.260 303 T C 1.440 176.199 174.700 0.098 0.000 1.156 303 T CA 0.116 62.275 62.100 0.098 0.000 1.072 303 T CB -0.007 68.893 68.868 0.054 0.000 0.937 303 T HN 0.246 nan 8.240 nan 0.000 0.528 304 E N 0.904 121.172 120.200 0.113 0.000 2.153 304 E HA 0.020 4.371 4.350 0.003 0.000 0.194 304 E C 0.434 177.079 176.600 0.076 0.000 0.988 304 E CA 0.697 57.151 56.400 0.090 0.000 0.811 304 E CB -0.079 29.676 29.700 0.091 0.000 0.746 304 E HN 0.625 nan 8.360 nan 0.000 0.466 305 I N 1.175 121.807 120.570 0.102 0.000 2.441 305 I HA 0.076 4.248 4.170 0.003 0.000 0.295 305 I C 0.255 176.471 176.117 0.166 0.000 0.994 305 I CA -0.469 60.910 61.300 0.132 0.000 1.144 305 I CB 1.713 39.822 38.000 0.182 0.000 1.314 305 I HN -0.213 nan 8.210 nan 0.000 0.445 306 Q N 4.173 124.104 119.800 0.219 0.000 3.026 306 Q HA 0.101 4.443 4.340 0.003 0.000 0.258 306 Q C 1.044 177.220 176.000 0.293 0.000 1.388 306 Q CA -0.239 55.713 55.803 0.248 0.000 1.000 306 Q CB 0.517 29.389 28.738 0.224 0.000 1.634 306 Q HN 0.631 nan 8.270 nan 0.000 0.571 307 V N 0.705 120.720 119.914 0.169 0.000 2.287 307 V HA -0.273 3.848 4.120 0.003 0.000 0.248 307 V C 2.147 178.240 176.094 -0.001 0.000 1.053 307 V CA 2.324 64.656 62.300 0.054 0.000 1.027 307 V CB -0.824 31.039 31.823 0.067 0.000 0.646 307 V HN 0.858 nan 8.190 nan 0.000 0.447 308 G N -1.390 107.441 108.800 0.053 0.000 2.491 308 G HA2 -0.364 3.598 3.960 0.003 0.000 0.218 308 G HA3 -0.364 3.598 3.960 0.003 0.000 0.218 308 G C 1.388 176.302 174.900 0.022 0.000 1.180 308 G CA 1.051 46.168 45.100 0.027 0.000 0.774 308 G HN 0.640 nan 8.290 nan 0.000 0.562 309 W N 0.695 121.959 121.300 -0.060 0.000 2.338 309 W HA -0.039 4.623 4.660 0.004 0.000 0.304 309 W C 2.301 178.718 176.519 -0.170 0.000 1.212 309 W CA 1.359 58.666 57.345 -0.063 0.000 1.264 309 W CB -0.297 29.174 29.460 0.018 0.000 1.142 309 W HN 0.176 nan 8.180 nan 0.000 0.512 310 L N 1.303 122.542 121.223 0.027 0.000 1.994 310 L HA -0.203 4.139 4.340 0.003 0.000 0.208 310 L C 2.249 178.760 176.870 -0.598 0.000 1.071 310 L CA 2.404 56.974 54.840 -0.450 0.000 0.745 310 L CB -1.272 40.258 42.059 -0.882 0.000 0.892 310 L HN 0.079 nan 8.230 nan 0.000 0.431 311 E N -0.477 119.427 120.200 -0.493 0.000 2.085 311 E HA -0.245 4.107 4.350 0.003 0.000 0.194 311 E C 2.082 178.533 176.600 -0.249 0.000 0.994 311 E CA 1.231 57.431 56.400 -0.333 0.000 0.801 311 E CB -0.325 29.270 29.700 -0.176 0.000 0.743 311 E HN 0.670 nan 8.360 nan 0.000 0.453 312 A N 1.120 123.758 122.820 -0.304 0.000 2.014 312 A HA -0.099 4.223 4.320 0.003 0.000 0.218 312 A C 1.719 179.058 177.584 -0.407 0.000 1.163 312 A CA 0.998 52.851 52.037 -0.307 0.000 0.652 312 A CB -0.069 18.751 19.000 -0.299 0.000 0.808 312 A HN 0.149 nan 8.150 nan 0.000 0.449 313 N N -0.621 117.706 118.700 -0.622 0.000 2.205 313 N HA 0.223 4.965 4.740 0.003 0.000 0.201 313 N C 0.377 175.639 175.510 -0.413 0.000 1.128 313 N CA 0.466 53.107 53.050 -0.681 0.000 0.867 313 N CB 0.394 38.039 38.487 -1.402 0.000 0.996 313 N HN 0.402 nan 8.380 nan 0.000 0.503 314 A N 1.208 123.853 122.820 -0.292 0.000 2.425 314 A HA 0.167 4.488 4.320 0.003 0.000 0.249 314 A C 1.175 178.726 177.584 -0.054 0.000 1.084 314 A CA -0.071 51.902 52.037 -0.107 0.000 0.781 314 A CB 0.828 19.868 19.000 0.067 0.000 1.019 314 A HN 0.066 nan 8.150 nan 0.000 0.490 315 K N 0.320 120.702 120.400 -0.030 0.000 2.116 315 K HA -0.021 4.301 4.320 0.003 0.000 0.203 315 K C -0.008 176.600 176.600 0.014 0.000 1.052 315 K CA 1.250 57.526 56.287 -0.019 0.000 0.952 315 K CB 0.092 32.576 32.500 -0.026 0.000 0.729 315 K HN 0.854 nan 8.250 nan 0.000 0.446 316 E N -0.698 119.529 120.200 0.045 0.000 2.393 316 E HA 0.217 4.569 4.350 0.003 0.000 0.273 316 E C -1.186 175.486 176.600 0.119 0.000 0.918 316 E CA -0.738 55.699 56.400 0.063 0.000 0.773 316 E CB 2.089 31.810 29.700 0.035 0.000 1.275 316 E HN 0.086 nan 8.360 nan 0.000 0.451 317 H N 1.071 120.127 119.070 -0.022 0.000 2.782 317 H HA 0.492 5.050 4.556 0.003 0.000 0.347 317 H C -1.872 173.365 175.328 -0.152 0.000 1.038 317 H CA -0.645 55.314 56.048 -0.149 0.000 1.255 317 H CB 1.201 30.897 29.762 -0.109 0.000 1.623 317 H HN 0.278 nan 8.280 nan 0.000 0.525 318 V N 4.946 124.337 119.914 -0.872 0.000 2.588 318 V HA 0.169 4.291 4.120 0.003 0.000 0.304 318 V C 0.164 175.772 176.094 -0.810 0.000 1.042 318 V CA -0.862 61.041 62.300 -0.661 0.000 0.877 318 V CB 1.789 33.429 31.823 -0.304 0.000 0.996 318 V HN 0.771 nan 8.190 nan 0.000 0.425 319 E N 3.033 122.927 120.200 -0.511 0.000 2.089 319 E HA 0.318 4.670 4.350 0.003 0.000 0.284 319 E C 0.389 176.894 176.600 -0.159 0.000 1.023 319 E CA -0.272 55.976 56.400 -0.253 0.000 0.819 319 E CB 1.102 30.771 29.700 -0.052 0.000 1.076 319 E HN 0.630 nan 8.360 nan 0.000 0.396 320 I N 4.684 125.168 120.570 -0.144 0.000 2.252 320 I HA -0.182 3.990 4.170 0.003 0.000 0.245 320 I C 0.820 176.902 176.117 -0.059 0.000 1.102 320 I CA 1.319 62.562 61.300 -0.095 0.000 1.385 320 I CB -0.070 37.880 38.000 -0.084 0.000 1.064 320 I HN 0.504 nan 8.210 nan 0.000 0.414 321 K N -0.948 119.422 120.400 -0.049 0.000 2.685 321 K HA 0.346 4.668 4.320 0.003 0.000 0.290 321 K C -3.051 173.530 176.600 -0.031 0.000 1.018 321 K CA -1.538 54.732 56.287 -0.028 0.000 0.860 321 K CB 0.784 33.273 32.500 -0.019 0.000 1.498 321 K HN -0.412 nan 8.250 nan 0.000 0.390 322 P HA -0.024 nan 4.420 nan 0.000 0.261 322 P C -0.858 176.385 177.300 -0.096 0.000 1.173 322 P CA 0.794 63.869 63.100 -0.042 0.000 0.760 322 P CB 0.394 32.087 31.700 -0.012 0.000 0.783 323 Q N -0.885 118.811 119.800 -0.174 0.000 2.416 323 Q HA -0.147 4.195 4.340 0.003 0.000 0.235 323 Q C -0.621 175.318 176.000 -0.101 0.000 0.773 323 Q CA 1.087 56.746 55.803 -0.240 0.000 1.286 323 Q CB -2.245 26.300 28.738 -0.320 0.000 1.556 323 Q HN 0.278 nan 8.270 nan 0.000 0.650 324 V N 1.038 120.917 119.914 -0.059 0.000 2.380 324 V HA 0.471 4.593 4.120 0.003 0.000 0.286 324 V C -0.323 175.742 176.094 -0.049 0.000 1.015 324 V CA -0.730 61.553 62.300 -0.030 0.000 0.834 324 V CB 1.912 33.719 31.823 -0.027 0.000 1.009 324 V HN 0.068 nan 8.190 nan 0.000 0.428 325 D N 3.825 124.206 120.400 -0.031 0.000 2.505 325 D HA 0.446 5.088 4.640 0.003 0.000 0.249 325 D C -0.541 175.617 176.300 -0.237 0.000 1.082 325 D CA -0.608 53.304 54.000 -0.147 0.000 0.839 325 D CB 3.018 43.823 40.800 0.008 0.000 1.317 325 D HN 0.370 nan 8.370 nan 0.000 0.497 326 R N 2.357 122.596 120.500 -0.435 0.000 2.343 326 R HA 0.351 4.693 4.340 0.003 0.000 0.320 326 R C -1.364 174.683 176.300 -0.421 0.000 0.956 326 R CA -0.557 55.377 56.100 -0.277 0.000 0.836 326 R CB 0.755 30.950 30.300 -0.175 0.000 1.151 326 R HN 0.342 nan 8.270 nan 0.000 0.450 327 Y N 1.594 121.934 120.300 0.067 0.000 2.335 327 Y HA 0.285 4.837 4.550 0.003 0.000 0.338 327 Y C 0.133 176.067 175.900 0.055 0.000 0.977 327 Y CA -0.591 57.541 58.100 0.054 0.000 1.114 327 Y CB 2.453 40.913 38.460 0.001 0.000 1.182 327 Y HN 0.424 nan 8.280 nan 0.000 0.463 328 T N 5.506 120.142 114.554 0.137 0.000 2.733 328 T HA 0.370 4.722 4.350 0.003 0.000 0.294 328 T C 0.197 174.876 174.700 -0.034 0.000 0.956 328 T CA -0.777 61.299 62.100 -0.040 0.000 0.987 328 T CB 0.156 68.987 68.868 -0.061 0.000 0.920 328 T HN 0.336 nan 8.240 nan 0.000 0.470 329 M N 2.011 121.572 119.600 -0.066 0.000 2.197 329 M HA 0.327 4.809 4.480 0.003 0.000 0.305 329 M C 1.705 177.975 176.300 -0.050 0.000 1.162 329 M CA -0.534 54.744 55.300 -0.037 0.000 1.099 329 M CB 0.027 32.630 32.600 0.004 0.000 1.430 329 M HN 0.629 nan 8.290 nan 0.000 0.481 330 E N 0.622 120.803 120.200 -0.032 0.000 2.171 330 E HA -0.235 4.117 4.350 0.003 0.000 0.197 330 E C 1.300 177.890 176.600 -0.018 0.000 0.997 330 E CA 1.001 57.387 56.400 -0.024 0.000 0.810 330 E CB -0.064 29.628 29.700 -0.012 0.000 0.738 330 E HN 0.529 nan 8.360 nan 0.000 0.467 331 N N -0.109 118.584 118.700 -0.012 0.000 2.242 331 N HA -0.207 4.535 4.740 0.003 0.000 0.191 331 N C 1.500 176.993 175.510 -0.028 0.000 1.005 331 N CA 1.574 54.620 53.050 -0.008 0.000 0.877 331 N CB -0.188 38.299 38.487 -0.000 0.000 0.983 331 N HN 0.417 nan 8.380 nan 0.000 0.439 332 G N 0.343 109.102 108.800 -0.068 0.000 2.184 332 G HA2 -0.327 3.635 3.960 0.003 0.000 0.264 332 G HA3 -0.327 3.635 3.960 0.003 0.000 0.264 332 G C 0.338 175.115 174.900 -0.205 0.000 0.975 332 G CA 0.391 45.428 45.100 -0.105 0.000 0.642 332 G HN 0.361 nan 8.290 nan 0.000 0.536 333 R N -0.306 120.088 120.500 -0.175 0.000 2.549 333 R HA 0.622 4.964 4.340 0.003 0.000 0.267 333 R C -0.235 175.878 176.300 -0.313 0.000 1.045 333 R CA -0.594 55.410 56.100 -0.160 0.000 1.115 333 R CB 0.478 30.783 30.300 0.008 0.000 1.121 333 R HN 0.491 nan 8.270 nan 0.000 0.543 334 H N 0.062 119.181 119.070 0.082 0.000 2.573 334 H HA 0.457 5.014 4.556 0.003 0.000 0.351 334 H C -0.564 174.840 175.328 0.126 0.000 1.163 334 H CA -0.525 55.578 56.048 0.091 0.000 1.205 334 H CB 1.496 31.296 29.762 0.064 0.000 1.605 334 H HN 0.279 nan 8.280 nan 0.000 0.525 335 I N 2.519 123.251 120.570 0.271 0.000 2.498 335 I HA 0.284 4.456 4.170 0.003 0.000 0.290 335 I C -0.599 175.677 176.117 0.266 0.000 1.032 335 I CA -0.467 60.987 61.300 0.256 0.000 1.073 335 I CB 1.773 39.904 38.000 0.217 0.000 1.251 335 I HN 0.364 nan 8.210 nan 0.000 0.426 336 I N 6.604 127.312 120.570 0.229 0.000 2.321 336 I HA 0.294 4.465 4.170 0.003 0.000 0.291 336 I C -0.749 175.498 176.117 0.217 0.000 0.998 336 I CA -0.608 60.803 61.300 0.185 0.000 1.227 336 I CB 1.529 39.606 38.000 0.128 0.000 1.368 336 I HN 0.310 nan 8.210 nan 0.000 0.466 337 L N 8.296 129.663 121.223 0.240 0.000 2.307 337 L HA 0.556 4.898 4.340 0.003 0.000 0.284 337 L C -0.949 176.021 176.870 0.166 0.000 1.023 337 L CA -0.208 54.776 54.840 0.240 0.000 0.810 337 L CB 1.289 43.548 42.059 0.333 0.000 1.231 337 L HN 0.413 nan 8.230 nan 0.000 0.423 338 L N 6.343 127.649 121.223 0.137 0.000 2.295 338 L HA 0.559 4.900 4.340 0.003 0.000 0.285 338 L C 1.151 178.059 176.870 0.064 0.000 1.035 338 L CA -0.586 54.303 54.840 0.083 0.000 0.806 338 L CB 1.439 43.546 42.059 0.080 0.000 1.214 338 L HN 0.946 nan 8.230 nan 0.000 0.426 339 A N 3.313 126.121 122.820 -0.020 0.000 2.771 339 A HA -0.237 4.085 4.320 0.003 0.000 0.294 339 A C 1.004 178.625 177.584 0.062 0.000 1.500 339 A CA 0.900 52.873 52.037 -0.107 0.000 0.829 339 A CB -1.474 17.516 19.000 -0.017 0.000 0.998 339 A HN 0.825 nan 8.150 nan 0.000 0.526 340 K N -3.406 117.058 120.400 0.107 0.000 2.975 340 K HA -0.263 4.059 4.320 0.003 0.000 0.257 340 K C 1.480 178.198 176.600 0.196 0.000 1.005 340 K CA 1.770 58.179 56.287 0.203 0.000 0.738 340 K CB -2.616 30.065 32.500 0.302 0.000 1.236 340 K HN 2.452 nan 8.250 nan 0.000 0.483 341 G N -0.804 108.096 108.800 0.166 0.000 2.159 341 G HA2 -0.376 3.586 3.960 0.003 0.000 0.256 341 G HA3 -0.376 3.586 3.960 0.003 0.000 0.256 341 G C 0.181 175.165 174.900 0.140 0.000 0.977 341 G CA 0.633 45.822 45.100 0.150 0.000 0.652 341 G HN 0.392 nan 8.290 nan 0.000 0.531 342 R N -0.487 120.116 120.500 0.172 0.000 2.560 342 R HA 0.622 4.964 4.340 0.003 0.000 0.270 342 R C 0.903 177.262 176.300 0.099 0.000 1.074 342 R CA -0.820 55.369 56.100 0.149 0.000 1.140 342 R CB 0.130 30.597 30.300 0.278 0.000 1.073 342 R HN 0.275 nan 8.270 nan 0.000 0.527 343 L N 1.191 122.437 121.223 0.038 0.000 2.700 343 L HA -0.071 4.271 4.340 0.003 0.000 0.276 343 L C 1.476 178.359 176.870 0.021 0.000 1.200 343 L CA 0.482 55.326 54.840 0.006 0.000 0.951 343 L CB -0.606 41.420 42.059 -0.055 0.000 1.226 343 L HN 0.441 nan 8.230 nan 0.000 0.489 344 V N 3.842 123.775 119.914 0.033 0.000 2.548 344 V HA -0.209 3.913 4.120 0.003 0.000 0.249 344 V C 2.241 178.351 176.094 0.026 0.000 1.055 344 V CA 1.966 64.291 62.300 0.041 0.000 1.065 344 V CB -0.446 31.410 31.823 0.056 0.000 0.681 344 V HN 1.187 nan 8.190 nan 0.000 0.462 345 N N 0.553 119.260 118.700 0.012 0.000 2.166 345 N HA -0.179 4.563 4.740 0.003 0.000 0.186 345 N C 1.683 177.184 175.510 -0.015 0.000 1.019 345 N CA 2.137 55.194 53.050 0.010 0.000 0.856 345 N CB -0.694 37.808 38.487 0.025 0.000 0.993 345 N HN 0.510 nan 8.380 nan 0.000 0.426 346 L N -0.270 120.915 121.223 -0.062 0.000 2.209 346 L HA 0.211 4.553 4.340 0.003 0.000 0.207 346 L C 2.607 179.487 176.870 0.016 0.000 1.094 346 L CA 0.908 55.706 54.840 -0.069 0.000 0.790 346 L CB -0.413 41.519 42.059 -0.212 0.000 0.932 346 L HN 0.302 nan 8.230 nan 0.000 0.447 347 G N -1.482 107.342 108.800 0.040 0.000 2.430 347 G HA2 -0.158 3.804 3.960 0.003 0.000 0.216 347 G HA3 -0.158 3.804 3.960 0.003 0.000 0.216 347 G C 1.324 176.234 174.900 0.017 0.000 1.146 347 G CA 0.796 45.940 45.100 0.074 0.000 0.793 347 G HN 0.410 nan 8.290 nan 0.000 0.537 348 C N -0.628 118.682 119.300 0.018 0.000 3.230 348 C HA 0.768 5.230 4.460 0.003 0.000 0.300 348 C C 1.581 176.592 174.990 0.034 0.000 1.292 348 C CA 0.077 59.104 59.018 0.015 0.000 1.707 348 C CB -0.266 27.483 27.740 0.016 0.000 2.181 348 C HN 0.593 nan 8.230 nan 0.000 0.655 349 A N 0.090 122.934 122.820 0.039 0.000 3.955 349 A HA 0.665 4.986 4.320 0.003 0.000 0.175 349 A C 0.474 178.086 177.584 0.047 0.000 0.682 349 A CA 0.193 52.260 52.037 0.050 0.000 0.834 349 A CB -0.201 18.832 19.000 0.055 0.000 1.657 349 A HN 0.109 nan 8.150 nan 0.000 0.820 350 S N -0.078 115.650 115.700 0.046 0.000 2.749 350 S HA 0.509 4.981 4.470 0.003 0.000 0.246 350 S C 0.667 175.281 174.600 0.023 0.000 1.023 350 S CA 0.439 58.662 58.200 0.038 0.000 1.012 350 S CB -0.060 63.169 63.200 0.049 0.000 0.942 350 S HN 2.176 nan 8.310 nan 0.000 0.531 351 G N 2.057 110.860 108.800 0.005 0.000 2.645 351 G HA2 -0.238 3.724 3.960 0.003 0.000 0.246 351 G HA3 -0.238 3.724 3.960 0.003 0.000 0.246 351 G C -0.718 174.235 174.900 0.088 0.000 1.322 351 G CA -0.628 44.452 45.100 -0.033 0.000 0.898 351 G HN 0.477 nan 8.290 nan 0.000 0.573 352 H N 1.542 120.599 119.070 -0.022 0.000 3.038 352 H HA 0.333 4.891 4.556 0.004 0.000 0.338 352 H C -1.514 173.815 175.328 0.002 0.000 1.041 352 H CA -0.199 55.842 56.048 -0.011 0.000 1.394 352 H CB -0.257 29.481 29.762 -0.040 0.000 1.357 352 H HN 0.388 nan 8.280 nan 0.000 0.600 353 P HA 0.061 nan 4.420 nan 0.000 0.272 353 P C 0.707 178.066 177.300 0.098 0.000 1.240 353 P CA -0.227 62.939 63.100 0.110 0.000 0.791 353 P CB 0.733 32.497 31.700 0.108 0.000 0.978 354 S N 0.091 115.848 115.700 0.094 0.000 2.383 354 S HA -0.194 4.277 4.470 0.003 0.000 0.229 354 S C 1.510 176.153 174.600 0.072 0.000 1.030 354 S CA 1.206 59.450 58.200 0.074 0.000 1.002 354 S CB -1.062 62.188 63.200 0.084 0.000 0.829 354 S HN 0.506 nan 8.310 nan 0.000 0.467 355 F N 1.689 121.625 119.950 -0.023 0.000 2.095 355 F HA -0.112 4.417 4.527 0.002 0.000 0.298 355 F C 2.338 178.089 175.800 -0.082 0.000 1.104 355 F CA 1.268 59.242 58.000 -0.042 0.000 1.232 355 F CB -0.633 38.358 39.000 -0.014 0.000 0.987 355 F HN 0.052 nan 8.300 nan 0.000 0.475 356 V N 0.340 120.225 119.914 -0.048 0.000 2.719 356 V HA -0.204 3.918 4.120 0.003 0.000 0.252 356 V C 2.127 178.083 176.094 -0.230 0.000 1.065 356 V CA 1.288 63.493 62.300 -0.159 0.000 1.086 356 V CB -0.235 31.600 31.823 0.021 0.000 0.700 356 V HN 0.308 nan 8.190 nan 0.000 0.467 357 M N -0.375 119.098 119.600 -0.211 0.000 2.296 357 M HA -0.083 4.398 4.480 0.003 0.000 0.265 357 M C 2.446 178.486 176.300 -0.435 0.000 1.064 357 M CA 1.882 56.924 55.300 -0.429 0.000 1.109 357 M CB -1.711 30.612 32.600 -0.460 0.000 1.396 357 M HN 0.489 nan 8.290 nan 0.000 0.430 358 S N 0.781 116.328 115.700 -0.256 0.000 2.383 358 S HA -0.179 4.293 4.470 0.003 0.000 0.229 358 S C 1.609 176.117 174.600 -0.153 0.000 1.030 358 S CA 1.899 60.037 58.200 -0.104 0.000 1.002 358 S CB -0.232 62.965 63.200 -0.004 0.000 0.829 358 S HN 0.589 nan 8.310 nan 0.000 0.467 359 N N 0.642 119.079 118.700 -0.438 0.000 2.058 359 N HA -0.063 4.679 4.740 0.003 0.000 0.191 359 N C 2.022 177.438 175.510 -0.156 0.000 1.037 359 N CA 1.481 54.295 53.050 -0.394 0.000 0.848 359 N CB -0.492 37.672 38.487 -0.538 0.000 1.021 359 N HN 0.356 nan 8.380 nan 0.000 0.422 360 S N -0.371 115.235 115.700 -0.157 0.000 2.368 360 S HA -0.061 4.411 4.470 0.003 0.000 0.225 360 S C 1.516 176.208 174.600 0.154 0.000 1.030 360 S CA 0.956 59.131 58.200 -0.041 0.000 0.999 360 S CB -0.343 62.789 63.200 -0.113 0.000 0.844 360 S HN 0.208 nan 8.310 nan 0.000 0.459 361 F N 2.022 121.975 119.950 0.006 0.000 2.259 361 F HA 0.083 4.612 4.527 0.004 0.000 0.298 361 F C 2.773 178.580 175.800 0.012 0.000 1.088 361 F CA 0.943 58.953 58.000 0.018 0.000 1.358 361 F CB -1.710 37.300 39.000 0.016 0.000 1.040 361 F HN 0.202 nan 8.300 nan 0.000 0.505 362 T N 0.345 115.016 114.554 0.196 0.000 2.720 362 T HA -0.181 4.171 4.350 0.003 0.000 0.268 362 T C 1.891 176.646 174.700 0.092 0.000 1.037 362 T CA 1.485 63.660 62.100 0.125 0.000 1.144 362 T CB -0.291 68.653 68.868 0.127 0.000 0.864 362 T HN 0.194 nan 8.240 nan 0.000 0.444 363 N N 0.953 119.704 118.700 0.086 0.000 2.120 363 N HA -0.114 4.628 4.740 0.003 0.000 0.188 363 N C 2.054 177.603 175.510 0.066 0.000 1.024 363 N CA 1.081 54.171 53.050 0.067 0.000 0.852 363 N CB -0.401 38.122 38.487 0.060 0.000 1.003 363 N HN 0.323 nan 8.380 nan 0.000 0.424 364 Q N 1.054 120.918 119.800 0.106 0.000 2.077 364 Q HA -0.062 4.280 4.340 0.003 0.000 0.206 364 Q C 2.031 178.044 176.000 0.023 0.000 0.989 364 Q CA 1.208 57.059 55.803 0.080 0.000 0.853 364 Q CB -0.274 28.545 28.738 0.134 0.000 0.907 364 Q HN 0.149 nan 8.270 nan 0.000 0.418 365 V N 0.073 119.998 119.914 0.019 0.000 2.358 365 V HA -0.220 3.902 4.120 0.003 0.000 0.246 365 V C 2.174 178.230 176.094 -0.063 0.000 1.047 365 V CA 1.527 63.808 62.300 -0.031 0.000 1.035 365 V CB -0.522 31.282 31.823 -0.032 0.000 0.658 365 V HN 0.357 nan 8.190 nan 0.000 0.452 366 L N 0.027 121.228 121.223 -0.037 0.000 2.201 366 L HA -0.097 4.245 4.340 0.003 0.000 0.212 366 L C 2.605 179.450 176.870 -0.042 0.000 1.105 366 L CA 1.233 56.043 54.840 -0.050 0.000 0.775 366 L CB -0.639 41.423 42.059 0.005 0.000 0.913 366 L HN 0.361 nan 8.230 nan 0.000 0.440 367 A N -0.908 121.893 122.820 -0.032 0.000 1.898 367 A HA -0.142 4.180 4.320 0.003 0.000 0.214 367 A C 2.256 179.794 177.584 -0.075 0.000 1.183 367 A CA 0.783 52.787 52.037 -0.055 0.000 0.622 367 A CB -0.228 18.747 19.000 -0.041 0.000 0.824 367 A HN 0.297 nan 8.150 nan 0.000 0.444 368 Q N -0.108 119.660 119.800 -0.054 0.000 2.084 368 Q HA -0.127 4.215 4.340 0.003 0.000 0.202 368 Q C 2.116 178.116 176.000 0.000 0.000 0.978 368 Q CA 1.434 57.214 55.803 -0.038 0.000 0.844 368 Q CB -0.441 28.264 28.738 -0.054 0.000 0.898 368 Q HN 0.760 nan 8.270 nan 0.000 0.426 369 I N 0.698 121.244 120.570 -0.039 0.000 2.163 369 I HA -0.290 3.882 4.170 0.003 0.000 0.243 369 I C 2.448 178.575 176.117 0.016 0.000 1.085 369 I CA 1.314 62.601 61.300 -0.022 0.000 1.347 369 I CB -0.179 37.724 38.000 -0.162 0.000 1.044 369 I HN 0.180 nan 8.210 nan 0.000 0.408 370 E N 1.302 121.486 120.200 -0.026 0.000 2.051 370 E HA -0.193 4.159 4.350 0.003 0.000 0.192 370 E C 2.102 178.670 176.600 -0.054 0.000 0.991 370 E CA 1.565 57.954 56.400 -0.019 0.000 0.799 370 E CB -0.276 29.401 29.700 -0.040 0.000 0.748 370 E HN 0.402 nan 8.360 nan 0.000 0.449 371 L N -0.269 120.857 121.223 -0.162 0.000 2.109 371 L HA -0.066 4.276 4.340 0.003 0.000 0.207 371 L C 2.474 179.346 176.870 0.005 0.000 1.086 371 L CA 1.130 55.846 54.840 -0.206 0.000 0.760 371 L CB -0.564 41.366 42.059 -0.215 0.000 0.910 371 L HN 0.385 nan 8.230 nan 0.000 0.437 372 W N 1.048 122.273 121.300 -0.126 0.000 2.379 372 W HA -0.213 4.448 4.660 0.003 0.000 0.307 372 W C 2.540 178.962 176.519 -0.162 0.000 1.200 372 W CA 1.743 59.003 57.345 -0.142 0.000 1.297 372 W CB -0.072 29.317 29.460 -0.120 0.000 1.140 372 W HN 0.323 nan 8.180 nan 0.000 0.507 373 S N -0.004 115.588 115.700 -0.180 0.000 2.461 373 S HA -0.097 4.375 4.470 0.003 0.000 0.228 373 S C 1.097 175.540 174.600 -0.260 0.000 1.005 373 S CA 0.708 58.742 58.200 -0.278 0.000 0.942 373 S CB -0.767 62.386 63.200 -0.079 0.000 0.776 373 S HN 0.241 nan 8.310 nan 0.000 0.514 374 N N 1.308 119.918 118.700 -0.150 0.000 2.362 374 N HA 0.218 4.959 4.740 0.003 0.000 0.204 374 N C 1.213 176.625 175.510 -0.163 0.000 1.166 374 N CA -0.127 52.867 53.050 -0.093 0.000 0.831 374 N CB -0.020 38.528 38.487 0.100 0.000 1.008 374 N HN 0.447 nan 8.380 nan 0.000 0.472 375 R N 1.218 121.482 120.500 -0.392 0.000 2.196 375 R HA -0.161 4.181 4.340 0.003 0.000 0.244 375 R C 0.201 176.326 176.300 -0.293 0.000 1.121 375 R CA 1.812 57.576 56.100 -0.560 0.000 0.930 375 R CB -0.070 29.628 30.300 -1.003 0.000 0.890 375 R HN 0.311 nan 8.270 nan 0.000 0.435 376 D N -0.462 119.780 120.400 -0.263 0.000 2.538 376 D HA 0.040 4.682 4.640 0.003 0.000 0.234 376 D C 0.031 176.265 176.300 -0.110 0.000 1.191 376 D CA 0.126 54.032 54.000 -0.156 0.000 0.828 376 D CB 0.253 40.958 40.800 -0.159 0.000 0.981 376 D HN 0.221 nan 8.370 nan 0.000 0.490 377 N N -0.031 118.607 118.700 -0.104 0.000 2.332 377 N HA 0.068 4.810 4.740 0.003 0.000 0.190 377 N C 1.607 177.057 175.510 -0.100 0.000 1.117 377 N CA 0.685 53.671 53.050 -0.107 0.000 0.883 377 N CB 0.703 39.109 38.487 -0.135 0.000 1.089 377 N HN 0.266 nan 8.380 nan 0.000 0.480 378 G N 1.525 110.281 108.800 -0.073 0.000 2.180 378 G HA2 -0.409 3.552 3.960 0.003 0.000 0.263 378 G HA3 -0.409 3.552 3.960 0.003 0.000 0.263 378 G C 1.049 175.865 174.900 -0.141 0.000 0.989 378 G CA 1.326 46.388 45.100 -0.064 0.000 0.692 378 G HN 0.435 nan 8.290 nan 0.000 0.526 379 K N -0.785 119.456 120.400 -0.266 0.000 2.148 379 K HA 0.031 4.353 4.320 0.003 0.000 0.204 379 K C 0.189 176.264 176.600 -0.875 0.000 1.050 379 K CA 0.951 56.894 56.287 -0.574 0.000 0.942 379 K CB -0.028 32.033 32.500 -0.732 0.000 0.724 379 K HN 0.507 nan 8.250 nan 0.000 0.446 380 Y N 1.284 121.456 120.300 -0.214 0.000 2.787 380 Y HA 0.322 4.873 4.550 0.003 0.000 0.352 380 Y C -2.439 173.451 175.900 -0.016 0.000 1.027 380 Y CA -2.853 55.123 58.100 -0.207 0.000 1.219 380 Y CB 1.007 39.340 38.460 -0.211 0.000 1.110 380 Y HN 0.041 nan 8.280 nan 0.000 0.614 381 P HA 0.104 nan 4.420 nan 0.000 0.268 381 P C -0.215 177.158 177.300 0.121 0.000 1.204 381 P CA -0.155 63.012 63.100 0.111 0.000 0.768 381 P CB 0.768 32.534 31.700 0.110 0.000 0.842 382 R N 1.788 122.342 120.500 0.090 0.000 2.459 382 R HA 0.620 4.962 4.340 0.003 0.000 0.281 382 R C 1.304 177.630 176.300 0.044 0.000 1.050 382 R CA 0.867 57.004 56.100 0.062 0.000 1.055 382 R CB 0.452 30.776 30.300 0.040 0.000 1.045 382 R HN 0.801 nan 8.270 nan 0.000 0.495 383 G N 1.422 110.240 108.800 0.030 0.000 2.754 383 G HA2 -0.275 3.687 3.960 0.003 0.000 0.241 383 G HA3 -0.275 3.687 3.960 0.003 0.000 0.241 383 G C 0.201 175.118 174.900 0.028 0.000 1.281 383 G CA 0.137 45.250 45.100 0.022 0.000 0.971 383 G HN 0.611 nan 8.290 nan 0.000 0.569 384 D N 0.583 121.000 120.400 0.028 0.000 2.213 384 D HA 0.026 4.668 4.640 0.003 0.000 0.205 384 D C 1.964 178.287 176.300 0.039 0.000 0.961 384 D CA 0.967 54.984 54.000 0.028 0.000 0.853 384 D CB 0.035 40.848 40.800 0.022 0.000 0.967 384 D HN 0.129 nan 8.370 nan 0.000 0.496 385 K N 1.032 121.463 120.400 0.052 0.000 2.458 385 K HA 0.212 4.533 4.320 0.003 0.000 0.194 385 K C -0.001 176.664 176.600 0.109 0.000 1.024 385 K CA -0.280 56.050 56.287 0.071 0.000 1.108 385 K CB -0.114 32.429 32.500 0.071 0.000 0.846 385 K HN -0.013 nan 8.250 nan 0.000 0.518 386 A N 0.800 123.679 122.820 0.098 0.000 2.548 386 A HA 0.457 4.779 4.320 0.003 0.000 0.247 386 A C 0.726 178.374 177.584 0.106 0.000 1.067 386 A CA 0.697 52.812 52.037 0.130 0.000 0.757 386 A CB -0.084 18.965 19.000 0.081 0.000 0.996 386 A HN 0.286 nan 8.150 nan 0.000 0.504 387 G N 0.166 109.077 108.800 0.185 0.000 2.816 387 G HA2 0.562 4.524 3.960 0.003 0.000 0.288 387 G HA3 0.562 4.524 3.960 0.003 0.000 0.288 387 G C -1.122 173.689 174.900 -0.149 0.000 1.334 387 G CA -0.556 44.493 45.100 -0.085 0.000 0.978 387 G HN 0.831 nan 8.290 nan 0.000 0.493 388 V N 0.416 120.092 119.914 -0.398 0.000 2.394 388 V HA 0.607 4.728 4.120 0.003 0.000 0.282 388 V C -0.924 174.894 176.094 -0.460 0.000 1.031 388 V CA -0.272 61.824 62.300 -0.339 0.000 0.881 388 V CB 0.505 32.008 31.823 -0.532 0.000 0.982 388 V HN 0.489 nan 8.190 nan 0.000 0.451 389 F N 3.272 123.216 119.950 -0.011 0.000 2.577 389 F HA 0.667 5.196 4.527 0.003 0.000 0.318 389 F C -0.131 175.678 175.800 0.015 0.000 1.065 389 F CA -0.812 57.266 58.000 0.131 0.000 0.929 389 F CB 1.575 40.745 39.000 0.283 0.000 1.237 389 F HN 0.287 nan 8.300 nan 0.000 0.468 390 F N 1.327 121.443 119.950 0.277 0.000 2.370 390 F HA 0.458 4.988 4.527 0.005 0.000 0.324 390 F C 0.297 176.206 175.800 0.183 0.000 1.116 390 F CA -0.951 57.158 58.000 0.181 0.000 1.123 390 F CB 0.558 39.642 39.000 0.139 0.000 1.238 390 F HN 0.136 nan 8.300 nan 0.000 0.536 391 L N 3.332 124.735 121.223 0.299 0.000 2.483 391 L HA 0.131 4.473 4.340 0.003 0.000 0.276 391 L C -1.781 175.211 176.870 0.204 0.000 1.213 391 L CA -1.716 53.246 54.840 0.204 0.000 0.843 391 L CB 0.096 42.236 42.059 0.135 0.000 1.107 391 L HN 0.349 nan 8.230 nan 0.000 0.487 392 P HA -0.046 nan 4.420 nan 0.000 0.264 392 P C -0.176 177.184 177.300 0.101 0.000 1.183 392 P CA 0.098 63.273 63.100 0.126 0.000 0.763 392 P CB 0.524 32.286 31.700 0.103 0.000 0.807 393 K N 2.136 122.584 120.400 0.080 0.000 2.283 393 K HA -0.095 4.227 4.320 0.003 0.000 0.202 393 K C 1.892 178.525 176.600 0.054 0.000 1.048 393 K CA 1.373 57.697 56.287 0.062 0.000 0.948 393 K CB -0.277 32.245 32.500 0.038 0.000 0.742 393 K HN 0.500 nan 8.250 nan 0.000 0.458 394 A N 1.117 123.968 122.820 0.052 0.000 2.070 394 A HA -0.097 4.225 4.320 0.003 0.000 0.220 394 A C 1.934 179.547 177.584 0.049 0.000 1.159 394 A CA 1.010 53.074 52.037 0.045 0.000 0.656 394 A CB -0.392 18.633 19.000 0.042 0.000 0.800 394 A HN 0.178 nan 8.150 nan 0.000 0.453 395 L N -0.796 120.462 121.223 0.059 0.000 2.217 395 L HA -0.115 4.227 4.340 0.003 0.000 0.211 395 L C 1.719 178.619 176.870 0.050 0.000 1.107 395 L CA 0.793 55.669 54.840 0.061 0.000 0.783 395 L CB -0.498 41.603 42.059 0.071 0.000 0.919 395 L HN 0.246 nan 8.230 nan 0.000 0.442 396 D N 0.370 120.800 120.400 0.048 0.000 2.117 396 D HA -0.182 4.460 4.640 0.003 0.000 0.197 396 D C 2.075 178.388 176.300 0.021 0.000 0.987 396 D CA 1.127 55.147 54.000 0.033 0.000 0.829 396 D CB 0.066 40.895 40.800 0.048 0.000 0.961 396 D HN 0.352 nan 8.370 nan 0.000 0.460 397 E N 0.469 120.688 120.200 0.033 0.000 2.077 397 E HA -0.155 4.197 4.350 0.003 0.000 0.193 397 E C 2.010 178.627 176.600 0.028 0.000 0.989 397 E CA 0.640 57.059 56.400 0.032 0.000 0.800 397 E CB 0.078 29.799 29.700 0.034 0.000 0.746 397 E HN 0.150 nan 8.360 nan 0.000 0.452 398 K N 0.811 121.231 120.400 0.032 0.000 2.032 398 K HA -0.177 4.145 4.320 0.003 0.000 0.209 398 K C 2.102 178.720 176.600 0.031 0.000 1.048 398 K CA 1.422 57.729 56.287 0.032 0.000 0.927 398 K CB -0.058 32.470 32.500 0.046 0.000 0.712 398 K HN -0.005 nan 8.250 nan 0.000 0.441 399 V N 1.203 121.137 119.914 0.034 0.000 2.295 399 V HA -0.243 3.879 4.120 0.003 0.000 0.246 399 V C 2.495 178.642 176.094 0.088 0.000 1.049 399 V CA 1.953 64.284 62.300 0.052 0.000 1.024 399 V CB -0.833 31.002 31.823 0.019 0.000 0.648 399 V HN 0.475 nan 8.190 nan 0.000 0.447 400 A N 0.268 123.089 122.820 0.002 0.000 1.892 400 A HA -0.218 4.104 4.320 0.003 0.000 0.218 400 A C 2.451 180.080 177.584 0.075 0.000 1.188 400 A CA 2.490 54.520 52.037 -0.010 0.000 0.631 400 A CB -0.993 17.985 19.000 -0.036 0.000 0.822 400 A HN 0.615 nan 8.150 nan 0.000 0.447 401 A N -0.423 122.426 122.820 0.049 0.000 1.940 401 A HA -0.094 4.228 4.320 0.003 0.000 0.219 401 A C 2.104 179.701 177.584 0.021 0.000 1.176 401 A CA 1.598 53.660 52.037 0.041 0.000 0.631 401 A CB -0.649 18.366 19.000 0.025 0.000 0.814 401 A HN 0.506 nan 8.150 nan 0.000 0.446 402 L N -1.607 119.597 121.223 -0.032 0.000 2.362 402 L HA -0.153 4.189 4.340 0.003 0.000 0.219 402 L C 1.759 178.458 176.870 -0.285 0.000 1.134 402 L CA 1.061 55.798 54.840 -0.172 0.000 0.807 402 L CB -0.422 41.474 42.059 -0.272 0.000 0.927 402 L HN 0.517 nan 8.230 nan 0.000 0.447 403 H N -1.762 117.317 119.070 0.014 0.000 2.586 403 H HA 0.138 4.696 4.556 0.003 0.000 0.273 403 H C 1.865 177.336 175.328 0.238 0.000 0.997 403 H CA -0.001 56.103 56.048 0.094 0.000 1.177 403 H CB 0.373 30.073 29.762 -0.104 0.000 1.471 403 H HN 0.161 nan 8.280 nan 0.000 0.538 404 L N -0.248 121.106 121.223 0.219 0.000 2.131 404 L HA 0.002 4.344 4.340 0.003 0.000 0.206 404 L C 2.553 179.515 176.870 0.154 0.000 1.087 404 L CA 0.864 55.815 54.840 0.185 0.000 0.767 404 L CB -0.306 41.824 42.059 0.118 0.000 0.917 404 L HN 0.347 nan 8.230 nan 0.000 0.441 405 A N -0.406 122.491 122.820 0.127 0.000 1.940 405 A HA -0.311 4.010 4.320 0.003 0.000 0.219 405 A C 2.077 179.730 177.584 0.114 0.000 1.176 405 A CA 1.956 54.050 52.037 0.095 0.000 0.631 405 A CB -0.862 18.181 19.000 0.072 0.000 0.814 405 A HN 0.480 nan 8.150 nan 0.000 0.446 406 H N -0.825 118.299 119.070 0.090 0.000 2.387 406 H HA -0.051 4.507 4.556 0.003 0.000 0.299 406 H C 1.519 176.839 175.328 -0.013 0.000 1.099 406 H CA 1.974 58.063 56.048 0.068 0.000 1.315 406 H CB 0.042 29.915 29.762 0.184 0.000 1.380 406 H HN 0.177 nan 8.280 nan 0.000 0.513 407 V N -0.749 119.193 119.914 0.047 0.000 3.650 407 V HA 0.173 4.295 4.120 0.003 0.000 0.271 407 V C 1.549 177.617 176.094 -0.044 0.000 1.281 407 V CA 0.774 63.042 62.300 -0.053 0.000 1.120 407 V CB 0.024 31.860 31.823 0.022 0.000 0.856 407 V HN 0.806 nan 8.190 nan 0.000 0.443 408 G N 0.957 109.747 108.800 -0.017 0.000 2.160 408 G HA2 -0.183 3.779 3.960 0.003 0.000 0.251 408 G HA3 -0.183 3.779 3.960 0.003 0.000 0.251 408 G C 0.228 175.132 174.900 0.007 0.000 1.008 408 G CA 0.200 45.291 45.100 -0.015 0.000 0.724 408 G HN 1.002 nan 8.290 nan 0.000 0.514 409 A N -0.109 122.730 122.820 0.032 0.000 2.354 409 A HA 0.672 4.994 4.320 0.003 0.000 0.281 409 A C 0.455 178.062 177.584 0.039 0.000 1.174 409 A CA 0.197 52.258 52.037 0.041 0.000 0.828 409 A CB 0.537 19.576 19.000 0.066 0.000 1.099 409 A HN 0.454 nan 8.150 nan 0.000 0.516 410 K N 3.316 123.734 120.400 0.030 0.000 2.265 410 K HA 0.534 4.855 4.320 0.003 0.000 0.267 410 K C -0.992 175.626 176.600 0.029 0.000 0.994 410 K CA -0.311 55.992 56.287 0.026 0.000 0.860 410 K CB 0.659 33.170 32.500 0.018 0.000 1.099 410 K HN 0.747 nan 8.250 nan 0.000 0.448 411 L N 3.198 124.440 121.223 0.031 0.000 2.326 411 L HA 0.233 4.575 4.340 0.003 0.000 0.278 411 L C 0.215 177.100 176.870 0.025 0.000 1.092 411 L CA -0.432 54.427 54.840 0.031 0.000 0.810 411 L CB 1.605 43.684 42.059 0.033 0.000 1.153 411 L HN 0.680 nan 8.230 nan 0.000 0.439 412 T N 2.566 117.135 114.554 0.025 0.000 2.884 412 T HA 0.169 4.521 4.350 0.003 0.000 0.298 412 T C -0.001 174.711 174.700 0.020 0.000 0.998 412 T CA -0.385 61.727 62.100 0.021 0.000 1.124 412 T CB 0.815 69.696 68.868 0.022 0.000 0.931 412 T HN 0.286 nan 8.240 nan 0.000 0.531 413 K N 2.704 123.114 120.400 0.016 0.000 2.201 413 K HA 0.431 4.753 4.320 0.003 0.000 0.278 413 K C -0.214 176.394 176.600 0.013 0.000 1.027 413 K CA -0.361 55.934 56.287 0.013 0.000 0.909 413 K CB 0.631 33.137 32.500 0.010 0.000 1.062 413 K HN 0.457 nan 8.250 nan 0.000 0.465 414 L N 2.565 123.795 121.223 0.012 0.000 2.426 414 L HA 0.175 4.517 4.340 0.003 0.000 0.271 414 L C 0.876 177.750 176.870 0.007 0.000 1.169 414 L CA -0.270 54.577 54.840 0.012 0.000 0.836 414 L CB 0.636 42.700 42.059 0.009 0.000 1.112 414 L HN 0.761 nan 8.230 nan 0.000 0.465 415 T N -0.579 113.981 114.554 0.011 0.000 2.828 415 T HA 0.196 4.548 4.350 0.003 0.000 0.290 415 T C -1.807 172.888 174.700 -0.008 0.000 1.019 415 T CA -1.556 60.548 62.100 0.007 0.000 1.031 415 T CB 0.951 69.830 68.868 0.019 0.000 1.001 415 T HN 0.362 nan 8.240 nan 0.000 0.531 416 P HA -0.099 nan 4.420 nan 0.000 0.216 416 P C 1.936 179.192 177.300 -0.074 0.000 1.157 416 P CA 2.395 65.469 63.100 -0.042 0.000 0.880 416 P CB -0.403 31.277 31.700 -0.032 0.000 0.791 417 K N 0.224 120.609 120.400 -0.025 0.000 2.063 417 K HA -0.248 4.074 4.320 0.003 0.000 0.208 417 K C 2.181 178.794 176.600 0.022 0.000 1.048 417 K CA 2.112 58.406 56.287 0.012 0.000 0.928 417 K CB -1.848 30.740 32.500 0.147 0.000 0.713 417 K HN 0.307 nan 8.250 nan 0.000 0.442 418 Q N -0.895 118.934 119.800 0.048 0.000 2.084 418 Q HA -0.006 4.335 4.340 0.003 0.000 0.202 418 Q C 2.613 178.616 176.000 0.006 0.000 0.978 418 Q CA 1.304 57.146 55.803 0.065 0.000 0.844 418 Q CB -0.261 28.507 28.738 0.050 0.000 0.898 418 Q HN 0.670 nan 8.270 nan 0.000 0.426 419 A N 1.118 123.910 122.820 -0.046 0.000 1.902 419 A HA -0.249 4.073 4.320 0.003 0.000 0.217 419 A C 1.795 179.298 177.584 -0.135 0.000 1.181 419 A CA 1.622 53.620 52.037 -0.066 0.000 0.623 419 A CB -0.472 18.493 19.000 -0.059 0.000 0.818 419 A HN 0.353 nan 8.150 nan 0.000 0.443 420 E N -1.132 118.895 120.200 -0.288 0.000 2.049 420 E HA -0.214 4.137 4.350 0.003 0.000 0.198 420 E C 0.428 176.778 176.600 -0.418 0.000 1.007 420 E CA 1.678 57.780 56.400 -0.497 0.000 0.809 420 E CB -0.312 28.795 29.700 -0.988 0.000 0.749 420 E HN 0.805 nan 8.360 nan 0.000 0.450 421 Y N -0.564 119.740 120.300 0.007 0.000 2.801 421 Y HA 0.325 4.877 4.550 0.003 0.000 0.340 421 Y C 0.968 176.873 175.900 0.008 0.000 1.088 421 Y CA -0.059 58.046 58.100 0.007 0.000 1.444 421 Y CB 0.126 38.590 38.460 0.007 0.000 1.251 421 Y HN 0.061 nan 8.280 nan 0.000 0.522 422 I N -1.863 118.753 120.570 0.077 0.000 5.139 422 I HA -0.015 4.157 4.170 0.003 0.000 0.334 422 I C -0.150 175.985 176.117 0.030 0.000 1.217 422 I CA 0.100 61.434 61.300 0.057 0.000 1.448 422 I CB 0.501 38.528 38.000 0.046 0.000 1.538 422 I HN 0.194 nan 8.210 nan 0.000 0.527 423 N N 0.000 118.703 118.700 0.006 0.000 1.763 423 N HA 0.000 4.742 4.740 0.003 0.000 0.220 423 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 423 N CB 0.000 38.490 38.487 0.005 0.000 1.341 423 N HN 0.000 nan 8.380 nan 0.000 0.667