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 3e8e_1_P DATA FIRST_RESID 7 DATA SEQUENCE KKGXEQESVK EFLAKAKEDF LKKWENPAQN TAHLDQFERI KTLGTGSFGR DATA SEQUENCE VMLVKHMETG NHYAMKILDK QKVVKLKQIE HTLNEKRILQ AVNFPFLVKL DATA SEQUENCE EFSFKDNSNL YMVMEYVPGG EMFSHLRRIG RFSEPHARFY AAQIVLTFEY DATA SEQUENCE LHSLDLIYRD LKPENLLIDQ QGYIQVTDFG FAKRVKGRTW XLCGTPEYLA DATA SEQUENCE PEIILSKGYN KAVDWWALGV LIYEMAAGYP PFFADQPIQI YEKIVSGKVR DATA SEQUENCE FPSHFSSDLK DLLRNLLQVD LTKRFGNLKN GVNDIKNHKW FATTDWIAIY DATA SEQUENCE QRKVEAPFIP KFKGPGDTSN FDDYEEEEIR VXINEKCGKE FSEF 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.614 176.600 0.023 0.000 0.988 7 K CA 0.000 56.303 56.287 0.026 0.000 0.838 7 K CB 0.000 32.512 32.500 0.020 0.000 1.064 8 K N -1.374 119.039 120.400 0.022 0.000 2.009 8 K HA 0.093 4.412 4.320 -0.001 0.000 0.262 8 K C 1.750 178.359 176.600 0.015 0.000 1.647 8 K CA 2.701 58.998 56.287 0.017 0.000 0.655 8 K CB -2.026 30.481 32.500 0.013 0.000 0.797 8 K HN 2.620 nan 8.250 nan 0.000 0.855 12 Q N 1.278 121.066 119.800 -0.019 0.000 2.061 12 Q HA -0.158 4.182 4.340 -0.001 0.000 0.204 12 Q C 1.399 177.385 176.000 -0.023 0.000 0.984 12 Q CA 1.674 57.457 55.803 -0.033 0.000 0.846 12 Q CB 0.035 28.755 28.738 -0.030 0.000 0.902 12 Q HN 0.384 nan 8.270 nan 0.000 0.421 13 E N -0.198 119.996 120.200 -0.010 0.000 2.385 13 E HA -0.006 4.344 4.350 -0.001 0.000 0.194 13 E C 1.881 178.488 176.600 0.012 0.000 1.013 13 E CA 0.274 56.674 56.400 0.000 0.000 0.866 13 E CB 0.138 29.839 29.700 0.002 0.000 0.832 13 E HN 0.064 nan 8.360 nan 0.000 0.500 14 S N 0.059 115.765 115.700 0.010 0.000 2.436 14 S HA -0.061 4.408 4.470 -0.001 0.000 0.228 14 S C 1.958 176.578 174.600 0.034 0.000 1.014 14 S CA 0.332 58.544 58.200 0.022 0.000 0.950 14 S CB 0.146 63.353 63.200 0.010 0.000 0.784 14 S HN 0.046 nan 8.310 nan 0.000 0.504 15 V N 1.767 121.687 119.914 0.009 0.000 2.453 15 V HA -0.083 4.037 4.120 -0.001 0.000 0.247 15 V C 2.436 178.591 176.094 0.102 0.000 1.048 15 V CA 1.808 64.123 62.300 0.024 0.000 1.049 15 V CB -0.498 31.303 31.823 -0.037 0.000 0.672 15 V HN 0.470 nan 8.190 nan 0.000 0.457 16 K N 0.172 120.604 120.400 0.052 0.000 2.057 16 K HA -0.229 4.090 4.320 -0.001 0.000 0.207 16 K C 2.103 178.737 176.600 0.058 0.000 1.049 16 K CA 1.865 58.178 56.287 0.044 0.000 0.931 16 K CB -0.118 32.391 32.500 0.015 0.000 0.714 16 K HN 0.552 nan 8.250 nan 0.000 0.440 17 E N -0.341 119.900 120.200 0.068 0.000 2.077 17 E HA -0.210 4.139 4.350 -0.001 0.000 0.193 17 E C 1.846 178.503 176.600 0.096 0.000 0.989 17 E CA 1.300 57.740 56.400 0.067 0.000 0.800 17 E CB -0.205 29.534 29.700 0.065 0.000 0.746 17 E HN 0.342 nan 8.360 nan 0.000 0.452 18 F N 1.423 121.371 119.950 -0.003 0.000 2.102 18 F HA -0.155 4.372 4.527 -0.001 0.000 0.298 18 F C 1.937 177.759 175.800 0.036 0.000 1.105 18 F CA 1.227 59.234 58.000 0.012 0.000 1.239 18 F CB -0.104 38.879 39.000 -0.029 0.000 0.991 18 F HN -0.100 nan 8.300 nan 0.000 0.474 19 L N -0.195 121.071 121.223 0.071 0.000 2.201 19 L HA -0.142 4.198 4.340 -0.001 0.000 0.212 19 L C 2.658 179.452 176.870 -0.126 0.000 1.105 19 L CA 0.870 55.677 54.840 -0.054 0.000 0.775 19 L CB -1.006 41.078 42.059 0.041 0.000 0.913 19 L HN 0.312 nan 8.230 nan 0.000 0.440 20 A N -0.407 122.367 122.820 -0.077 0.000 1.855 20 A HA -0.119 4.201 4.320 -0.001 0.000 0.213 20 A C 2.303 179.839 177.584 -0.079 0.000 1.195 20 A CA 0.905 52.904 52.037 -0.064 0.000 0.610 20 A CB -0.246 18.737 19.000 -0.027 0.000 0.837 20 A HN 0.089 nan 8.150 nan 0.000 0.444 21 K N 0.123 120.470 120.400 -0.088 0.000 2.113 21 K HA -0.167 4.153 4.320 -0.001 0.000 0.208 21 K C 2.168 178.694 176.600 -0.125 0.000 1.047 21 K CA 1.446 57.680 56.287 -0.089 0.000 0.928 21 K CB -0.597 31.854 32.500 -0.081 0.000 0.716 21 K HN 0.467 nan 8.250 nan 0.000 0.446 22 A N 1.033 123.707 122.820 -0.243 0.000 1.929 22 A HA -0.150 4.170 4.320 -0.001 0.000 0.216 22 A C 2.150 179.687 177.584 -0.079 0.000 1.176 22 A CA 1.526 53.444 52.037 -0.199 0.000 0.628 22 A CB -0.274 18.520 19.000 -0.344 0.000 0.816 22 A HN 0.261 nan 8.150 nan 0.000 0.444 23 K N -0.163 120.168 120.400 -0.114 0.000 2.097 23 K HA -0.139 4.181 4.320 -0.001 0.000 0.205 23 K C 1.868 178.502 176.600 0.057 0.000 1.050 23 K CA 1.360 57.616 56.287 -0.051 0.000 0.938 23 K CB -0.124 32.319 32.500 -0.095 0.000 0.718 23 K HN 0.629 nan 8.250 nan 0.000 0.442 24 E N 0.531 120.744 120.200 0.021 0.000 2.038 24 E HA -0.230 4.120 4.350 -0.001 0.000 0.195 24 E C 1.709 178.346 176.600 0.062 0.000 1.000 24 E CA 1.627 58.049 56.400 0.036 0.000 0.803 24 E CB -0.116 29.592 29.700 0.014 0.000 0.750 24 E HN 0.311 nan 8.360 nan 0.000 0.448 25 D N -0.201 120.238 120.400 0.065 0.000 2.178 25 D HA -0.149 4.490 4.640 -0.001 0.000 0.202 25 D C 1.627 178.001 176.300 0.123 0.000 0.974 25 D CA 0.545 54.593 54.000 0.080 0.000 0.841 25 D CB -0.096 40.750 40.800 0.076 0.000 0.953 25 D HN 0.073 nan 8.370 nan 0.000 0.478 26 F N 0.714 120.673 119.950 0.015 0.000 2.075 26 F HA -0.090 4.437 4.527 -0.000 0.000 0.297 26 F C 1.925 177.771 175.800 0.077 0.000 1.113 26 F CA 1.335 59.351 58.000 0.027 0.000 1.218 26 F CB -0.371 38.583 39.000 -0.076 0.000 0.984 26 F HN -0.049 nan 8.300 nan 0.000 0.472 27 L N 0.290 121.552 121.223 0.065 0.000 2.046 27 L HA -0.232 4.108 4.340 -0.001 0.000 0.208 27 L C 2.470 179.353 176.870 0.023 0.000 1.077 27 L CA 1.567 56.422 54.840 0.024 0.000 0.747 27 L CB -0.764 41.365 42.059 0.116 0.000 0.896 27 L HN 0.100 nan 8.230 nan 0.000 0.432 28 K N 0.236 120.649 120.400 0.021 0.000 2.063 28 K HA -0.207 4.112 4.320 -0.001 0.000 0.208 28 K C 2.123 178.715 176.600 -0.012 0.000 1.048 28 K CA 1.520 57.814 56.287 0.012 0.000 0.928 28 K CB -0.056 32.455 32.500 0.019 0.000 0.713 28 K HN 0.301 nan 8.250 nan 0.000 0.442 29 K N -0.405 119.975 120.400 -0.034 0.000 2.186 29 K HA -0.092 4.227 4.320 -0.001 0.000 0.202 29 K C 1.822 178.378 176.600 -0.073 0.000 1.052 29 K CA 0.634 56.893 56.287 -0.048 0.000 0.965 29 K CB -0.068 32.414 32.500 -0.030 0.000 0.746 29 K HN 0.334 nan 8.250 nan 0.000 0.457 30 W N 2.616 123.671 121.300 -0.408 0.000 2.374 30 W HA -0.217 4.443 4.660 -0.000 0.000 0.288 30 W C 1.628 178.016 176.519 -0.217 0.000 1.218 30 W CA 1.622 58.708 57.345 -0.432 0.000 1.245 30 W CB 0.307 29.325 29.460 -0.736 0.000 1.126 30 W HN 0.121 nan 8.180 nan 0.000 0.545 31 E N 1.290 121.456 120.200 -0.055 0.000 2.028 31 E HA -0.138 4.211 4.350 -0.001 0.000 0.190 31 E C 0.146 176.672 176.600 -0.123 0.000 0.984 31 E CA 1.295 57.644 56.400 -0.086 0.000 0.800 31 E CB -0.627 29.064 29.700 -0.015 0.000 0.758 31 E HN -0.071 nan 8.360 nan 0.000 0.448 32 N N 2.154 120.799 118.700 -0.091 0.000 2.707 32 N HA 0.265 5.005 4.740 -0.001 0.000 0.235 32 N C -2.581 172.874 175.510 -0.092 0.000 1.028 32 N CA -1.387 51.613 53.050 -0.083 0.000 0.906 32 N CB 1.480 39.939 38.487 -0.047 0.000 1.131 32 N HN 0.181 nan 8.380 nan 0.000 0.509 33 P HA 0.268 nan 4.420 nan 0.000 0.292 33 P C -0.851 176.398 177.300 -0.085 0.000 1.287 33 P CA -0.584 62.443 63.100 -0.122 0.000 0.800 33 P CB 1.195 32.784 31.700 -0.185 0.000 0.945 34 A N 4.000 126.784 122.820 -0.060 0.000 2.343 34 A HA 0.185 4.505 4.320 -0.001 0.000 0.305 34 A C 1.097 178.666 177.584 -0.026 0.000 1.308 34 A CA -0.266 51.755 52.037 -0.028 0.000 0.949 34 A CB -0.124 18.872 19.000 -0.006 0.000 1.148 34 A HN 0.565 nan 8.150 nan 0.000 0.545 35 Q N 2.017 121.809 119.800 -0.013 0.000 1.714 35 Q HA -0.012 4.328 4.340 -0.001 0.000 0.383 35 Q C 0.290 176.337 176.000 0.078 0.000 0.936 35 Q CA 0.553 56.349 55.803 -0.012 0.000 0.888 35 Q CB -0.081 28.658 28.738 0.002 0.000 0.973 35 Q HN 0.839 nan 8.270 nan 0.000 0.420 36 N N 1.166 119.940 118.700 0.123 0.000 2.895 36 N HA -0.001 4.739 4.740 -0.001 0.000 0.277 36 N C -0.097 175.527 175.510 0.189 0.000 1.185 36 N CA -0.014 53.158 53.050 0.202 0.000 1.106 36 N CB 0.374 38.968 38.487 0.178 0.000 1.422 36 N HN 0.298 nan 8.380 nan 0.000 0.521 37 T N -1.604 113.103 114.554 0.256 0.000 3.107 37 T HA 0.489 4.839 4.350 -0.001 0.000 0.249 37 T C 0.555 175.388 174.700 0.223 0.000 1.096 37 T CA -0.032 62.230 62.100 0.269 0.000 1.012 37 T CB 0.260 69.345 68.868 0.361 0.000 0.977 37 T HN 0.262 nan 8.240 nan 0.000 0.527 38 A N 0.081 122.958 122.820 0.095 0.000 2.493 38 A HA 0.665 4.985 4.320 -0.001 0.000 0.300 38 A C -1.656 175.516 177.584 -0.687 0.000 1.152 38 A CA -0.936 50.946 52.037 -0.259 0.000 0.643 38 A CB 0.908 19.722 19.000 -0.311 0.000 1.316 38 A HN 0.400 nan 8.150 nan 0.000 0.469 39 H N -0.358 118.163 119.070 -0.915 0.000 2.821 39 H HA 0.472 5.028 4.556 -0.000 0.000 0.373 39 H C 0.230 175.063 175.328 -0.825 0.000 1.165 39 H CA -0.434 55.041 56.048 -0.954 0.000 1.154 39 H CB 2.000 31.478 29.762 -0.472 0.000 1.765 39 H HN 0.584 nan 8.280 nan 0.000 0.549 40 L N 2.344 123.005 121.223 -0.938 0.000 2.012 40 L HA -0.141 4.198 4.340 -0.001 0.000 0.210 40 L C 1.358 178.213 176.870 -0.026 0.000 1.073 40 L CA 1.964 56.611 54.840 -0.322 0.000 0.748 40 L CB -0.552 41.258 42.059 -0.414 0.000 0.891 40 L HN 0.642 nan 8.230 nan 0.000 0.431 41 D N -0.732 119.746 120.400 0.130 0.000 2.384 41 D HA -0.178 4.462 4.640 -0.001 0.000 0.222 41 D C 1.933 178.135 176.300 -0.163 0.000 0.976 41 D CA 0.763 54.784 54.000 0.035 0.000 0.915 41 D CB -0.083 40.740 40.800 0.039 0.000 0.896 41 D HN 0.584 nan 8.370 nan 0.000 0.523 42 Q N -0.956 118.638 119.800 -0.343 0.000 2.403 42 Q HA 0.093 4.433 4.340 -0.001 0.000 0.203 42 Q C -0.353 175.020 176.000 -1.044 0.000 0.932 42 Q CA 0.282 55.617 55.803 -0.779 0.000 0.945 42 Q CB 0.339 28.419 28.738 -1.097 0.000 1.045 42 Q HN 0.209 nan 8.270 nan 0.000 0.511 43 F N 0.350 120.170 119.950 -0.217 0.000 2.518 43 F HA 0.275 4.801 4.527 -0.000 0.000 0.323 43 F C -0.023 175.733 175.800 -0.073 0.000 1.129 43 F CA -1.255 56.672 58.000 -0.122 0.000 0.920 43 F CB 1.447 40.426 39.000 -0.035 0.000 1.160 43 F HN -0.177 nan 8.300 nan 0.000 0.440 44 E N 4.008 124.265 120.200 0.094 0.000 2.223 44 E HA 0.274 4.623 4.350 -0.001 0.000 0.282 44 E C -0.548 176.101 176.600 0.083 0.000 1.046 44 E CA -0.569 55.864 56.400 0.055 0.000 0.857 44 E CB 0.668 30.374 29.700 0.011 0.000 1.055 44 E HN 0.584 nan 8.360 nan 0.000 0.409 45 R N 4.606 125.148 120.500 0.069 0.000 2.254 45 R HA 0.287 4.626 4.340 -0.001 0.000 0.318 45 R C 0.601 176.925 176.300 0.040 0.000 1.031 45 R CA -0.073 56.063 56.100 0.059 0.000 0.905 45 R CB 0.904 31.238 30.300 0.058 0.000 1.050 45 R HN 0.655 nan 8.270 nan 0.000 0.456 46 I N 0.927 121.516 120.570 0.031 0.000 3.132 46 I HA 0.133 4.303 4.170 -0.001 0.000 0.255 46 I C 0.472 176.600 176.117 0.019 0.000 1.118 46 I CA 0.342 61.659 61.300 0.028 0.000 1.463 46 I CB 0.401 38.423 38.000 0.037 0.000 1.356 46 I HN 0.370 nan 8.210 nan 0.000 0.463 47 K N 0.083 120.484 120.400 0.001 0.000 2.578 47 K HA 0.295 4.615 4.320 -0.001 0.000 0.269 47 K C -1.305 175.286 176.600 -0.016 0.000 0.941 47 K CA -0.454 55.837 56.287 0.007 0.000 0.847 47 K CB 2.185 34.691 32.500 0.010 0.000 1.397 47 K HN -0.189 nan 8.250 nan 0.000 0.422 48 T N 3.793 118.357 114.554 0.016 0.000 2.794 48 T HA 0.250 4.600 4.350 -0.001 0.000 0.296 48 T C 1.157 175.849 174.700 -0.012 0.000 0.949 48 T CA -0.196 61.890 62.100 -0.023 0.000 1.101 48 T CB 0.406 69.270 68.868 -0.006 0.000 0.905 48 T HN 0.421 nan 8.240 nan 0.000 0.516 49 L N 2.376 123.509 121.223 -0.150 0.000 2.513 49 L HA 0.417 4.756 4.340 -0.001 0.000 0.222 49 L C 1.297 178.049 176.870 -0.196 0.000 1.096 49 L CA -0.135 54.585 54.840 -0.200 0.000 0.857 49 L CB 0.120 41.908 42.059 -0.452 0.000 1.026 49 L HN 0.750 nan 8.230 nan 0.000 0.469 50 G N -0.626 107.854 108.800 -0.532 0.000 2.489 50 G HA2 0.476 4.436 3.960 -0.001 0.000 0.291 50 G HA3 0.476 4.436 3.960 -0.001 0.000 0.291 50 G C -1.246 173.249 174.900 -0.674 0.000 1.487 50 G CA -0.062 44.571 45.100 -0.778 0.000 0.795 50 G HN -0.121 nan 8.290 nan 0.000 0.513 51 T N -2.086 112.119 114.554 -0.582 0.000 2.896 51 T HA 0.922 5.271 4.350 -0.001 0.000 0.297 51 T C 0.210 174.768 174.700 -0.236 0.000 1.108 51 T CA 0.027 61.925 62.100 -0.337 0.000 1.004 51 T CB 2.072 70.797 68.868 -0.239 0.000 1.159 51 T HN 1.928 nan 8.240 nan 0.000 0.499 52 G N -0.246 108.401 108.800 -0.256 0.000 2.921 52 G HA2 0.519 4.479 3.960 -0.001 0.000 0.291 52 G HA3 0.519 4.479 3.960 -0.001 0.000 0.291 52 G C 0.397 175.150 174.900 -0.246 0.000 1.370 52 G CA -0.449 44.472 45.100 -0.297 0.000 0.847 52 G HN 0.642 nan 8.290 nan 0.000 0.532 53 S N -0.851 114.712 115.700 -0.228 0.000 2.453 53 S HA 0.017 4.487 4.470 -0.001 0.000 0.231 53 S C 1.084 175.718 174.600 0.058 0.000 1.005 53 S CA 1.528 59.717 58.200 -0.017 0.000 0.949 53 S CB -0.318 62.976 63.200 0.157 0.000 0.774 53 S HN 0.573 nan 8.310 nan 0.000 0.510 54 F N -1.248 118.687 119.950 -0.024 0.000 2.817 54 F HA 0.726 5.252 4.527 -0.001 0.000 0.319 54 F C 0.477 176.222 175.800 -0.092 0.000 1.136 54 F CA -0.499 57.471 58.000 -0.049 0.000 1.177 54 F CB 0.112 39.089 39.000 -0.039 0.000 1.088 54 F HN 0.055 nan 8.300 nan 0.000 0.520 55 G N 1.083 109.721 108.800 -0.270 0.000 2.348 55 G HA2 0.580 4.540 3.960 -0.001 0.000 0.296 55 G HA3 0.580 4.540 3.960 -0.001 0.000 0.296 55 G C -1.830 172.929 174.900 -0.235 0.000 1.258 55 G CA -0.735 44.231 45.100 -0.223 0.000 0.868 55 G HN 0.493 nan 8.290 nan 0.000 0.488 56 R N -2.014 118.365 120.500 -0.201 0.000 2.733 56 R HA 0.758 5.098 4.340 -0.001 0.000 0.272 56 R C -1.998 174.205 176.300 -0.161 0.000 1.029 56 R CA -0.896 55.086 56.100 -0.197 0.000 0.888 56 R CB 1.573 31.774 30.300 -0.165 0.000 1.251 56 R HN 0.615 nan 8.270 nan 0.000 0.464 57 V N 2.107 121.920 119.914 -0.168 0.000 2.448 57 V HA 0.509 4.628 4.120 -0.001 0.000 0.295 57 V C -0.254 175.768 176.094 -0.119 0.000 1.025 57 V CA -0.604 61.627 62.300 -0.115 0.000 0.859 57 V CB 1.573 33.343 31.823 -0.089 0.000 0.988 57 V HN 0.654 nan 8.190 nan 0.000 0.431 58 M N 4.305 123.860 119.600 -0.075 0.000 2.602 58 M HA 0.557 5.036 4.480 -0.001 0.000 0.312 58 M C -0.992 175.260 176.300 -0.080 0.000 1.181 58 M CA -0.982 54.274 55.300 -0.073 0.000 0.910 58 M CB 2.346 34.927 32.600 -0.031 0.000 1.723 58 M HN 0.479 nan 8.290 nan 0.000 0.459 59 L N 3.140 124.286 121.223 -0.128 0.000 2.380 59 L HA 0.627 4.967 4.340 -0.001 0.000 0.273 59 L C -0.750 176.097 176.870 -0.039 0.000 1.138 59 L CA -0.120 54.612 54.840 -0.179 0.000 0.832 59 L CB 0.936 42.807 42.059 -0.313 0.000 1.124 59 L HN 0.550 nan 8.230 nan 0.000 0.454 60 V N 1.883 121.814 119.914 0.029 0.000 3.114 60 V HA 0.650 4.770 4.120 -0.001 0.000 0.308 60 V C -1.003 175.160 176.094 0.114 0.000 1.168 60 V CA -1.065 61.295 62.300 0.101 0.000 1.015 60 V CB 1.829 33.732 31.823 0.132 0.000 1.050 60 V HN 0.852 nan 8.190 nan 0.000 0.433 61 K N 1.218 121.665 120.400 0.078 0.000 2.323 61 K HA 0.467 4.787 4.320 -0.001 0.000 0.259 61 K C -1.037 175.674 176.600 0.185 0.000 0.947 61 K CA -0.718 55.531 56.287 -0.065 0.000 0.819 61 K CB 1.227 33.569 32.500 -0.263 0.000 1.109 61 K HN 1.090 nan 8.250 nan 0.000 0.429 62 H N 4.603 123.797 119.070 0.207 0.000 2.944 62 H HA 0.055 4.610 4.556 -0.000 0.000 0.278 62 H C 1.079 176.374 175.328 -0.054 0.000 1.083 62 H CA 0.324 56.437 56.048 0.108 0.000 1.479 62 H CB 0.608 30.575 29.762 0.342 0.000 1.486 62 H HN 0.669 nan 8.280 nan 0.000 0.493 63 M N 2.868 122.308 119.600 -0.268 0.000 2.213 63 M HA -0.151 4.329 4.480 -0.001 0.000 0.263 63 M C 1.794 178.056 176.300 -0.063 0.000 1.062 63 M CA 1.633 56.839 55.300 -0.157 0.000 1.105 63 M CB 0.061 32.530 32.600 -0.219 0.000 1.385 63 M HN 0.742 nan 8.290 nan 0.000 0.417 64 E N -0.209 119.981 120.200 -0.017 0.000 2.008 64 E HA -0.134 4.215 4.350 -0.001 0.000 0.191 64 E C 2.125 178.800 176.600 0.125 0.000 0.986 64 E CA 1.880 58.323 56.400 0.072 0.000 0.807 64 E CB -0.228 29.537 29.700 0.107 0.000 0.766 64 E HN 0.560 nan 8.360 nan 0.000 0.450 65 T N -2.424 112.269 114.554 0.232 0.000 2.951 65 T HA 0.070 4.420 4.350 -0.001 0.000 0.268 65 T C 1.677 176.432 174.700 0.092 0.000 1.073 65 T CA 0.895 63.067 62.100 0.121 0.000 1.134 65 T CB 0.077 68.984 68.868 0.064 0.000 0.884 65 T HN 0.406 nan 8.240 nan 0.000 0.479 66 G N 1.519 110.380 108.800 0.101 0.000 2.176 66 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.253 66 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.253 66 G C -0.044 174.852 174.900 -0.008 0.000 0.979 66 G CA -0.091 45.030 45.100 0.035 0.000 0.641 66 G HN 0.630 nan 8.290 nan 0.000 0.530 67 N N 1.353 120.067 118.700 0.023 0.000 2.492 67 N HA 0.265 5.005 4.740 -0.001 0.000 0.260 67 N C 0.194 175.545 175.510 -0.264 0.000 1.215 67 N CA 0.310 53.292 53.050 -0.114 0.000 0.923 67 N CB 0.191 38.555 38.487 -0.204 0.000 1.092 67 N HN 0.409 nan 8.380 nan 0.000 0.448 68 H N 1.599 120.520 119.070 -0.248 0.000 2.487 68 H HA 0.318 4.874 4.556 -0.000 0.000 0.333 68 H C -0.539 174.567 175.328 -0.370 0.000 1.114 68 H CA 0.239 56.182 56.048 -0.175 0.000 1.310 68 H CB 0.794 30.520 29.762 -0.060 0.000 1.462 68 H HN 0.462 nan 8.280 nan 0.000 0.516 69 Y N -0.824 119.624 120.300 0.247 0.000 2.625 69 Y HA 0.427 4.977 4.550 -0.001 0.000 0.338 69 Y C -0.194 175.780 175.900 0.124 0.000 1.123 69 Y CA -0.999 57.237 58.100 0.227 0.000 1.046 69 Y CB 1.394 39.986 38.460 0.220 0.000 1.299 69 Y HN 0.687 nan 8.280 nan 0.000 0.464 70 A N 2.423 125.450 122.820 0.345 0.000 2.310 70 A HA 0.749 5.069 4.320 -0.001 0.000 0.299 70 A C -0.777 176.877 177.584 0.115 0.000 1.147 70 A CA -0.592 51.559 52.037 0.190 0.000 0.818 70 A CB 0.605 19.748 19.000 0.239 0.000 1.096 70 A HN 0.781 nan 8.150 nan 0.000 0.495 71 M N 2.899 122.521 119.600 0.037 0.000 2.142 71 M HA 0.392 4.872 4.480 -0.001 0.000 0.299 71 M C -0.718 175.576 176.300 -0.011 0.000 0.960 71 M CA -0.381 54.914 55.300 -0.007 0.000 0.920 71 M CB 1.110 33.684 32.600 -0.043 0.000 1.541 71 M HN 0.686 nan 8.290 nan 0.000 0.429 72 K N 5.839 126.230 120.400 -0.016 0.000 2.276 72 K HA 0.518 4.838 4.320 -0.001 0.000 0.285 72 K C -1.488 175.047 176.600 -0.108 0.000 1.062 72 K CA -0.289 55.968 56.287 -0.049 0.000 0.918 72 K CB 0.638 33.127 32.500 -0.018 0.000 1.055 72 K HN 0.750 nan 8.250 nan 0.000 0.477 73 I N 6.011 126.489 120.570 -0.155 0.000 2.382 73 I HA 0.235 4.405 4.170 -0.001 0.000 0.286 73 I C -1.129 174.811 176.117 -0.296 0.000 1.002 73 I CA -1.033 60.088 61.300 -0.299 0.000 1.135 73 I CB 1.222 39.110 38.000 -0.186 0.000 1.288 73 I HN 0.349 nan 8.210 nan 0.000 0.448 74 L N 5.548 126.540 121.223 -0.386 0.000 2.305 74 L HA 0.368 4.707 4.340 -0.001 0.000 0.284 74 L C 0.067 176.750 176.870 -0.312 0.000 1.013 74 L CA -0.358 54.342 54.840 -0.234 0.000 0.819 74 L CB 1.114 43.077 42.059 -0.161 0.000 1.227 74 L HN 0.452 nan 8.230 nan 0.000 0.417 75 D N 3.141 123.441 120.400 -0.165 0.000 2.342 75 D HA 0.023 4.662 4.640 -0.001 0.000 0.260 75 D C 0.974 177.160 176.300 -0.190 0.000 1.278 75 D CA 0.220 54.122 54.000 -0.165 0.000 0.910 75 D CB 0.887 41.648 40.800 -0.065 0.000 1.079 75 D HN 0.465 nan 8.370 nan 0.000 0.496 76 K N 2.528 122.729 120.400 -0.332 0.000 2.074 76 K HA -0.228 4.092 4.320 -0.001 0.000 0.209 76 K C 1.835 178.395 176.600 -0.068 0.000 1.048 76 K CA 1.362 57.393 56.287 -0.427 0.000 0.926 76 K CB 0.152 32.337 32.500 -0.525 0.000 0.713 76 K HN 0.580 nan 8.250 nan 0.000 0.444 77 Q N 0.461 120.240 119.800 -0.035 0.000 2.119 77 Q HA -0.141 4.198 4.340 -0.001 0.000 0.201 77 Q C 1.863 177.879 176.000 0.027 0.000 0.972 77 Q CA 1.337 57.153 55.803 0.022 0.000 0.847 77 Q CB 0.026 28.769 28.738 0.009 0.000 0.903 77 Q HN 0.275 nan 8.270 nan 0.000 0.433 78 K N -0.110 120.303 120.400 0.021 0.000 2.167 78 K HA -0.045 4.275 4.320 -0.001 0.000 0.203 78 K C 2.047 178.651 176.600 0.007 0.000 1.052 78 K CA 0.778 57.098 56.287 0.055 0.000 0.956 78 K CB 0.145 32.716 32.500 0.118 0.000 0.735 78 K HN -0.007 nan 8.250 nan 0.000 0.451 79 V N 0.982 120.863 119.914 -0.055 0.000 2.295 79 V HA -0.221 3.899 4.120 -0.001 0.000 0.246 79 V C 2.214 178.263 176.094 -0.076 0.000 1.049 79 V CA 1.486 63.658 62.300 -0.212 0.000 1.024 79 V CB -0.317 31.444 31.823 -0.103 0.000 0.648 79 V HN 0.067 nan 8.190 nan 0.000 0.447 80 V N -0.106 119.842 119.914 0.057 0.000 2.358 80 V HA -0.266 3.853 4.120 -0.001 0.000 0.246 80 V C 2.445 178.527 176.094 -0.020 0.000 1.047 80 V CA 2.291 64.599 62.300 0.015 0.000 1.035 80 V CB -0.640 31.216 31.823 0.054 0.000 0.658 80 V HN 0.544 nan 8.190 nan 0.000 0.452 81 K N -0.061 120.338 120.400 -0.003 0.000 2.097 81 K HA -0.101 4.219 4.320 -0.001 0.000 0.206 81 K C 1.750 178.348 176.600 -0.002 0.000 1.049 81 K CA 1.430 57.718 56.287 0.002 0.000 0.933 81 K CB -0.102 32.411 32.500 0.021 0.000 0.717 81 K HN 0.413 nan 8.250 nan 0.000 0.442 82 L N 0.973 122.185 121.223 -0.018 0.000 2.611 82 L HA 0.114 4.454 4.340 -0.001 0.000 0.229 82 L C -0.155 176.692 176.870 -0.038 0.000 1.137 82 L CA 0.046 54.883 54.840 -0.005 0.000 0.901 82 L CB -0.033 42.042 42.059 0.027 0.000 1.098 82 L HN 0.145 nan 8.230 nan 0.000 0.456 83 K N 0.882 121.242 120.400 -0.067 0.000 3.244 83 K HA -0.195 4.125 4.320 -0.001 0.000 0.270 83 K C 0.171 176.695 176.600 -0.126 0.000 1.016 83 K CA 0.137 56.373 56.287 -0.085 0.000 0.754 83 K CB -0.917 31.553 32.500 -0.050 0.000 1.326 83 K HN 0.307 nan 8.250 nan 0.000 0.465 84 Q N -0.472 119.219 119.800 -0.182 0.000 2.155 84 Q HA 0.246 4.585 4.340 -0.001 0.000 0.220 84 Q C 1.478 177.388 176.000 -0.149 0.000 0.819 84 Q CA -0.068 55.611 55.803 -0.206 0.000 1.032 84 Q CB 0.417 28.885 28.738 -0.451 0.000 1.151 84 Q HN 0.491 nan 8.270 nan 0.000 0.487 85 I N 0.531 121.016 120.570 -0.141 0.000 2.099 85 I HA -0.306 3.864 4.170 -0.001 0.000 0.239 85 I C 2.397 178.481 176.117 -0.056 0.000 1.066 85 I CA 1.527 62.755 61.300 -0.119 0.000 1.324 85 I CB -0.040 37.779 38.000 -0.302 0.000 1.037 85 I HN 0.309 nan 8.210 nan 0.000 0.401 86 E N 0.399 120.532 120.200 -0.110 0.000 2.085 86 E HA -0.266 4.083 4.350 -0.001 0.000 0.194 86 E C 2.116 178.774 176.600 0.097 0.000 0.994 86 E CA 1.547 57.925 56.400 -0.037 0.000 0.801 86 E CB -0.086 29.558 29.700 -0.093 0.000 0.743 86 E HN 0.599 nan 8.360 nan 0.000 0.453 87 H N -0.842 118.269 119.070 0.069 0.000 2.321 87 H HA -0.106 4.449 4.556 -0.001 0.000 0.300 87 H C 2.537 177.922 175.328 0.094 0.000 1.087 87 H CA 1.697 57.794 56.048 0.083 0.000 1.319 87 H CB -0.099 29.689 29.762 0.043 0.000 1.379 87 H HN 0.338 nan 8.280 nan 0.000 0.501 88 T N -0.209 114.472 114.554 0.212 0.000 2.788 88 T HA -0.136 4.214 4.350 -0.001 0.000 0.268 88 T C 2.033 176.935 174.700 0.336 0.000 1.044 88 T CA 1.013 63.255 62.100 0.237 0.000 1.139 88 T CB -0.514 68.465 68.868 0.184 0.000 0.867 88 T HN 0.225 nan 8.240 nan 0.000 0.454 89 L N 1.023 122.426 121.223 0.301 0.000 2.056 89 L HA -0.052 4.288 4.340 -0.001 0.000 0.207 89 L C 2.986 179.980 176.870 0.206 0.000 1.078 89 L CA 1.263 56.265 54.840 0.271 0.000 0.749 89 L CB -0.820 41.347 42.059 0.180 0.000 0.901 89 L HN 0.243 nan 8.230 nan 0.000 0.433 90 N N 0.326 119.169 118.700 0.237 0.000 2.036 90 N HA -0.265 4.475 4.740 -0.001 0.000 0.195 90 N C 1.724 177.415 175.510 0.302 0.000 1.037 90 N CA 1.651 54.875 53.050 0.289 0.000 0.855 90 N CB -0.338 38.340 38.487 0.319 0.000 1.033 90 N HN 0.384 nan 8.380 nan 0.000 0.423 91 E N 1.016 121.386 120.200 0.284 0.000 2.048 91 E HA -0.255 4.095 4.350 -0.001 0.000 0.202 91 E C 1.955 178.683 176.600 0.213 0.000 1.021 91 E CA 1.632 58.204 56.400 0.288 0.000 0.825 91 E CB -0.037 29.816 29.700 0.254 0.000 0.756 91 E HN 0.267 nan 8.360 nan 0.000 0.454 92 K N 0.325 120.822 120.400 0.161 0.000 2.026 92 K HA -0.208 4.111 4.320 -0.001 0.000 0.208 92 K C 2.472 179.067 176.600 -0.008 0.000 1.048 92 K CA 1.457 57.744 56.287 0.000 0.000 0.929 92 K CB -0.163 32.170 32.500 -0.278 0.000 0.713 92 K HN 0.019 nan 8.250 nan 0.000 0.439 93 R N 0.595 121.114 120.500 0.032 0.000 2.075 93 R HA -0.066 4.273 4.340 -0.001 0.000 0.232 93 R C 2.342 178.810 176.300 0.279 0.000 1.126 93 R CA 1.419 57.530 56.100 0.019 0.000 0.963 93 R CB -0.218 30.009 30.300 -0.123 0.000 0.858 93 R HN 0.234 nan 8.270 nan 0.000 0.435 94 I N 0.791 121.628 120.570 0.445 0.000 2.179 94 I HA -0.310 3.859 4.170 -0.001 0.000 0.242 94 I C 2.239 178.525 176.117 0.282 0.000 1.088 94 I CA 1.169 62.787 61.300 0.529 0.000 1.357 94 I CB -0.204 38.101 38.000 0.508 0.000 1.051 94 I HN 0.227 nan 8.210 nan 0.000 0.409 95 L N 0.561 121.840 121.223 0.094 0.000 2.083 95 L HA -0.244 4.096 4.340 -0.001 0.000 0.209 95 L C 2.752 179.616 176.870 -0.009 0.000 1.083 95 L CA 1.536 56.325 54.840 -0.085 0.000 0.752 95 L CB -0.561 41.423 42.059 -0.125 0.000 0.899 95 L HN 0.444 nan 8.230 nan 0.000 0.433 96 Q N -0.692 119.122 119.800 0.022 0.000 2.435 96 Q HA -0.047 4.293 4.340 -0.001 0.000 0.207 96 Q C 1.799 177.828 176.000 0.049 0.000 0.956 96 Q CA 1.060 56.867 55.803 0.006 0.000 0.917 96 Q CB 0.001 28.717 28.738 -0.037 0.000 0.997 96 Q HN 0.424 nan 8.270 nan 0.000 0.497 97 A N 1.369 124.265 122.820 0.127 0.000 2.115 97 A HA 0.236 4.556 4.320 -0.001 0.000 0.211 97 A C 1.169 178.942 177.584 0.315 0.000 1.169 97 A CA 0.347 52.460 52.037 0.127 0.000 0.787 97 A CB 0.083 19.068 19.000 -0.024 0.000 0.858 97 A HN 0.296 nan 8.150 nan 0.000 0.474 98 V N -1.471 118.655 119.914 0.352 0.000 3.036 98 V HA 0.652 4.772 4.120 -0.001 0.000 0.308 98 V C -0.461 175.797 176.094 0.273 0.000 1.070 98 V CA -0.579 61.977 62.300 0.426 0.000 1.056 98 V CB 1.262 33.316 31.823 0.386 0.000 1.084 98 V HN 0.350 nan 8.190 nan 0.000 0.471 99 N N 1.486 120.363 118.700 0.295 0.000 2.875 99 N HA 0.456 5.196 4.740 -0.001 0.000 0.253 99 N C -1.852 173.663 175.510 0.008 0.000 1.296 99 N CA -0.298 52.829 53.050 0.128 0.000 0.816 99 N CB 1.090 39.661 38.487 0.140 0.000 1.504 99 N HN 0.821 nan 8.380 nan 0.000 0.582 100 F N 3.628 123.395 119.950 -0.304 0.000 2.619 100 F HA 0.571 5.097 4.527 -0.001 0.000 0.308 100 F C -1.805 173.789 175.800 -0.343 0.000 1.097 100 F CA -1.877 55.865 58.000 -0.430 0.000 0.953 100 F CB 2.201 40.748 39.000 -0.755 0.000 1.287 100 F HN 0.232 nan 8.300 nan 0.000 0.446 101 P HA -0.075 nan 4.420 nan 0.000 0.222 101 P C 0.237 177.112 177.300 -0.710 0.000 1.147 101 P CA 1.430 63.908 63.100 -1.035 0.000 0.790 101 P CB 0.003 30.707 31.700 -1.660 0.000 0.780 102 F N -1.376 118.492 119.950 -0.137 0.000 2.772 102 F HA 0.311 4.838 4.527 -0.001 0.000 0.302 102 F C 0.559 176.435 175.800 0.128 0.000 1.136 102 F CA -0.748 57.275 58.000 0.037 0.000 1.322 102 F CB -0.548 38.508 39.000 0.094 0.000 0.967 102 F HN -0.227 nan 8.300 nan 0.000 0.513 103 L N 1.061 122.415 121.223 0.219 0.000 2.346 103 L HA 0.552 4.892 4.340 -0.001 0.000 0.276 103 L C -0.059 176.896 176.870 0.141 0.000 1.006 103 L CA -1.505 53.473 54.840 0.230 0.000 0.817 103 L CB 2.080 44.273 42.059 0.224 0.000 1.272 103 L HN -0.121 nan 8.230 nan 0.000 0.421 104 V N 0.252 120.267 119.914 0.169 0.000 2.673 104 V HA 0.192 4.312 4.120 -0.001 0.000 0.303 104 V C 0.049 176.176 176.094 0.054 0.000 1.046 104 V CA -0.425 61.951 62.300 0.127 0.000 1.126 104 V CB 0.466 32.392 31.823 0.172 0.000 0.934 104 V HN 0.743 nan 8.190 nan 0.000 0.487 105 K N 3.529 123.959 120.400 0.049 0.000 2.211 105 K HA 0.556 4.875 4.320 -0.001 0.000 0.275 105 K C -0.712 175.886 176.600 -0.004 0.000 1.024 105 K CA -0.880 55.411 56.287 0.007 0.000 0.887 105 K CB 1.456 33.961 32.500 0.009 0.000 1.084 105 K HN 0.794 nan 8.250 nan 0.000 0.463 106 L N 4.572 125.768 121.223 -0.045 0.000 2.313 106 L HA 0.100 4.440 4.340 -0.001 0.000 0.282 106 L C 0.727 177.512 176.870 -0.142 0.000 1.092 106 L CA 0.723 55.526 54.840 -0.062 0.000 0.831 106 L CB 0.681 42.705 42.059 -0.058 0.000 1.159 106 L HN 0.741 nan 8.230 nan 0.000 0.442 107 E N 4.686 124.741 120.200 -0.241 0.000 2.132 107 E HA 0.145 4.494 4.350 -0.001 0.000 0.193 107 E C -0.421 175.665 176.600 -0.857 0.000 0.951 107 E CA 0.899 56.936 56.400 -0.606 0.000 0.843 107 E CB 0.184 29.383 29.700 -0.834 0.000 0.807 107 E HN 0.506 nan 8.360 nan 0.000 0.467 108 F N 0.095 120.033 119.950 -0.020 0.000 2.613 108 F HA 0.375 4.902 4.527 -0.000 0.000 0.314 108 F C -0.161 175.697 175.800 0.096 0.000 1.075 108 F CA -1.090 56.963 58.000 0.088 0.000 0.945 108 F CB 2.012 41.144 39.000 0.219 0.000 1.310 108 F HN -0.262 nan 8.300 nan 0.000 0.467 109 S N 1.203 117.121 115.700 0.363 0.000 2.546 109 S HA 0.936 5.406 4.470 -0.001 0.000 0.274 109 S C -1.255 173.604 174.600 0.432 0.000 1.121 109 S CA -0.744 57.593 58.200 0.229 0.000 0.887 109 S CB 2.376 65.558 63.200 -0.029 0.000 1.094 109 S HN 0.909 nan 8.310 nan 0.000 0.474 110 F N -1.398 118.754 119.950 0.338 0.000 2.978 110 F HA 0.821 5.348 4.527 -0.000 0.000 0.324 110 F C -1.714 174.344 175.800 0.429 0.000 1.157 110 F CA -1.195 56.992 58.000 0.313 0.000 0.879 110 F CB 0.896 39.999 39.000 0.171 0.000 1.364 110 F HN 0.891 nan 8.300 nan 0.000 0.465 111 K N -0.211 120.494 120.400 0.508 0.000 2.533 111 K HA 0.753 5.072 4.320 -0.001 0.000 0.272 111 K C -2.268 174.527 176.600 0.325 0.000 0.985 111 K CA -0.754 55.716 56.287 0.304 0.000 0.876 111 K CB 2.959 35.527 32.500 0.113 0.000 1.452 111 K HN 0.819 nan 8.250 nan 0.000 0.439 112 D N -0.458 120.083 120.400 0.235 0.000 2.837 112 D HA 0.227 4.867 4.640 -0.001 0.000 0.294 112 D C 0.184 176.531 176.300 0.079 0.000 1.158 112 D CA -0.601 53.501 54.000 0.170 0.000 1.073 112 D CB -0.020 40.898 40.800 0.197 0.000 1.419 112 D HN 0.431 nan 8.370 nan 0.000 0.584 113 N N -0.672 118.069 118.700 0.068 0.000 2.137 113 N HA -0.096 4.644 4.740 -0.001 0.000 0.190 113 N C 1.272 176.781 175.510 -0.002 0.000 1.017 113 N CA 1.469 54.541 53.050 0.037 0.000 0.859 113 N CB -0.187 38.324 38.487 0.041 0.000 1.002 113 N HN 0.352 nan 8.380 nan 0.000 0.428 114 S N -0.453 115.239 115.700 -0.014 0.000 2.545 114 S HA 0.208 4.678 4.470 -0.001 0.000 0.232 114 S C 0.238 174.729 174.600 -0.182 0.000 1.070 114 S CA -0.193 57.967 58.200 -0.066 0.000 0.923 114 S CB 0.551 63.733 63.200 -0.030 0.000 0.806 114 S HN 0.283 nan 8.310 nan 0.000 0.506 115 N N 0.672 119.226 118.700 -0.243 0.000 2.321 115 N HA 0.483 5.223 4.740 -0.001 0.000 0.290 115 N C -1.396 173.691 175.510 -0.705 0.000 1.212 115 N CA -0.457 52.273 53.050 -0.533 0.000 0.767 115 N CB 1.402 39.434 38.487 -0.758 0.000 1.494 115 N HN 0.068 nan 8.380 nan 0.000 0.479 116 L N 1.230 121.927 121.223 -0.877 0.000 2.325 116 L HA 0.483 4.822 4.340 -0.001 0.000 0.279 116 L C -0.910 175.406 176.870 -0.923 0.000 1.054 116 L CA -0.637 53.648 54.840 -0.924 0.000 0.804 116 L CB 0.362 41.691 42.059 -1.216 0.000 1.200 116 L HN 0.409 nan 8.230 nan 0.000 0.436 117 Y N 2.361 122.375 120.300 -0.478 0.000 2.391 117 Y HA 0.607 5.157 4.550 -0.001 0.000 0.341 117 Y C -0.146 175.534 175.900 -0.366 0.000 0.965 117 Y CA -0.660 57.081 58.100 -0.599 0.000 1.067 117 Y CB 2.080 39.719 38.460 -1.369 0.000 1.199 117 Y HN 0.417 nan 8.280 nan 0.000 0.450 118 M N 3.979 123.540 119.600 -0.064 0.000 2.204 118 M HA 0.529 5.009 4.480 -0.001 0.000 0.293 118 M C -1.570 174.727 176.300 -0.004 0.000 0.994 118 M CA -0.784 54.527 55.300 0.018 0.000 0.925 118 M CB 1.986 34.638 32.600 0.086 0.000 1.577 118 M HN 0.321 nan 8.290 nan 0.000 0.439 119 V N 5.396 125.320 119.914 0.017 0.000 2.417 119 V HA 0.662 4.782 4.120 -0.001 0.000 0.291 119 V C -0.030 176.064 176.094 0.001 0.000 1.024 119 V CA -0.517 61.777 62.300 -0.010 0.000 0.861 119 V CB 1.585 33.377 31.823 -0.052 0.000 0.985 119 V HN 0.962 nan 8.190 nan 0.000 0.436 120 M N 1.919 121.565 119.600 0.076 0.000 2.716 120 M HA 0.695 5.175 4.480 -0.001 0.000 0.278 120 M C -0.765 175.710 176.300 0.291 0.000 1.281 120 M CA -0.896 54.477 55.300 0.121 0.000 0.814 120 M CB 2.135 34.803 32.600 0.112 0.000 1.719 120 M HN 0.436 nan 8.290 nan 0.000 0.457 121 E N 1.414 121.771 120.200 0.261 0.000 2.529 121 E HA -0.012 4.338 4.350 -0.001 0.000 0.259 121 E C -1.569 175.230 176.600 0.333 0.000 0.966 121 E CA 0.333 56.916 56.400 0.305 0.000 0.937 121 E CB 0.370 30.184 29.700 0.190 0.000 0.923 121 E HN 0.441 nan 8.360 nan 0.000 0.468 122 Y N 3.319 123.746 120.300 0.211 0.000 2.336 122 Y HA 0.221 4.771 4.550 -0.000 0.000 0.335 122 Y C -0.657 175.362 175.900 0.197 0.000 1.046 122 Y CA -0.773 57.438 58.100 0.185 0.000 1.198 122 Y CB 0.694 39.250 38.460 0.161 0.000 1.182 122 Y HN 0.166 nan 8.280 nan 0.000 0.502 123 V N 10.333 130.086 119.914 -0.269 0.000 2.257 123 V HA 0.223 4.342 4.120 -0.001 0.000 0.269 123 V C -1.708 174.172 176.094 -0.356 0.000 1.040 123 V CA -1.283 60.895 62.300 -0.204 0.000 0.813 123 V CB 1.068 32.927 31.823 0.060 0.000 1.065 123 V HN 0.752 nan 8.190 nan 0.000 0.457 124 P HA -0.031 nan 4.420 nan 0.000 0.225 124 P C 1.585 178.950 177.300 0.108 0.000 1.156 124 P CA 0.982 63.950 63.100 -0.219 0.000 0.787 124 P CB 0.398 32.112 31.700 0.024 0.000 0.802 125 G N -0.338 108.508 108.800 0.077 0.000 2.498 125 G HA2 0.185 4.145 3.960 -0.001 0.000 0.219 125 G HA3 0.185 4.145 3.960 -0.001 0.000 0.219 125 G C 0.890 175.876 174.900 0.144 0.000 1.119 125 G CA 0.609 45.794 45.100 0.142 0.000 0.766 125 G HN 0.656 nan 8.290 nan 0.000 0.552 126 G N -0.523 108.203 108.800 -0.123 0.000 2.698 126 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.225 126 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.225 126 G C -0.499 174.313 174.900 -0.147 0.000 1.345 126 G CA -0.358 44.379 45.100 -0.604 0.000 0.871 126 G HN 0.469 nan 8.290 nan 0.000 0.540 127 E N -0.025 120.075 120.200 -0.167 0.000 2.313 127 E HA 0.364 4.713 4.350 -0.001 0.000 0.276 127 E C 1.664 178.376 176.600 0.187 0.000 1.031 127 E CA -0.209 56.238 56.400 0.078 0.000 0.857 127 E CB 1.323 31.106 29.700 0.138 0.000 1.040 127 E HN 0.572 nan 8.360 nan 0.000 0.408 128 M N 3.678 123.402 119.600 0.207 0.000 2.108 128 M HA -0.251 4.228 4.480 -0.001 0.000 0.257 128 M C 1.770 178.207 176.300 0.229 0.000 1.071 128 M CA 1.772 57.211 55.300 0.232 0.000 1.093 128 M CB -0.168 32.494 32.600 0.103 0.000 1.345 128 M HN 0.737 nan 8.290 nan 0.000 0.403 129 F N 0.754 120.742 119.950 0.064 0.000 2.087 129 F HA -0.306 4.221 4.527 -0.001 0.000 0.299 129 F C 2.146 177.932 175.800 -0.022 0.000 1.100 129 F CA 2.427 60.441 58.000 0.023 0.000 1.226 129 F CB -0.621 38.397 39.000 0.030 0.000 0.983 129 F HN 0.207 nan 8.300 nan 0.000 0.479 130 S N -0.252 115.450 115.700 0.003 0.000 2.348 130 S HA -0.228 4.241 4.470 -0.001 0.000 0.221 130 S C 1.841 176.267 174.600 -0.292 0.000 1.033 130 S CA 1.390 59.472 58.200 -0.196 0.000 1.010 130 S CB -0.827 62.247 63.200 -0.211 0.000 0.891 130 S HN 0.563 nan 8.310 nan 0.000 0.442 131 H N 0.576 119.596 119.070 -0.083 0.000 2.353 131 H HA 0.010 4.565 4.556 -0.001 0.000 0.300 131 H C 2.267 177.491 175.328 -0.174 0.000 1.090 131 H CA 1.292 57.273 56.048 -0.110 0.000 1.327 131 H CB -0.598 29.088 29.762 -0.126 0.000 1.383 131 H HN 0.227 nan 8.280 nan 0.000 0.508 132 L N 1.308 122.457 121.223 -0.123 0.000 2.056 132 L HA -0.111 4.229 4.340 -0.001 0.000 0.207 132 L C 2.410 179.037 176.870 -0.405 0.000 1.078 132 L CA 1.389 55.961 54.840 -0.448 0.000 0.749 132 L CB -0.267 41.494 42.059 -0.497 0.000 0.901 132 L HN -0.045 nan 8.230 nan 0.000 0.433 133 R N -0.402 119.824 120.500 -0.456 0.000 2.120 133 R HA -0.127 4.212 4.340 -0.001 0.000 0.234 133 R C 2.370 178.516 176.300 -0.256 0.000 1.123 133 R CA 1.338 57.189 56.100 -0.414 0.000 0.975 133 R CB -0.724 29.222 30.300 -0.590 0.000 0.866 133 R HN 0.458 nan 8.270 nan 0.000 0.446 134 R N 1.193 121.565 120.500 -0.212 0.000 2.062 134 R HA -0.043 4.297 4.340 -0.001 0.000 0.229 134 R C 2.299 178.540 176.300 -0.098 0.000 1.128 134 R CA 1.506 57.532 56.100 -0.123 0.000 0.960 134 R CB -0.158 30.094 30.300 -0.080 0.000 0.855 134 R HN 0.314 nan 8.270 nan 0.000 0.432 135 I N -3.046 117.458 120.570 -0.111 0.000 3.603 135 I HA 0.309 4.479 4.170 -0.001 0.000 0.297 135 I C 1.135 177.174 176.117 -0.129 0.000 1.269 135 I CA 0.932 62.179 61.300 -0.088 0.000 1.361 135 I CB 0.724 38.696 38.000 -0.046 0.000 1.063 135 I HN 0.388 nan 8.210 nan 0.000 0.448 136 G N 2.529 111.216 108.800 -0.188 0.000 3.757 136 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.215 136 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.215 136 G C 0.456 175.214 174.900 -0.237 0.000 1.411 136 G CA 0.239 45.232 45.100 -0.178 0.000 0.896 136 G HN 0.789 nan 8.290 nan 0.000 0.581 137 R N -1.001 119.348 120.500 -0.252 0.000 2.734 137 R HA 0.732 5.072 4.340 -0.001 0.000 0.271 137 R C -1.182 174.964 176.300 -0.258 0.000 1.021 137 R CA -1.063 54.854 56.100 -0.306 0.000 0.893 137 R CB 0.647 30.873 30.300 -0.123 0.000 1.244 137 R HN 0.226 nan 8.270 nan 0.000 0.464 138 F N 0.704 120.577 119.950 -0.129 0.000 2.403 138 F HA 0.463 4.990 4.527 -0.001 0.000 0.326 138 F C 1.050 176.802 175.800 -0.080 0.000 1.081 138 F CA -1.067 56.797 58.000 -0.227 0.000 1.041 138 F CB 1.650 40.441 39.000 -0.350 0.000 1.234 138 F HN 0.741 nan 8.300 nan 0.000 0.503 139 S N -0.018 115.783 115.700 0.167 0.000 2.600 139 S HA 0.130 4.599 4.470 -0.001 0.000 0.265 139 S C 0.881 175.557 174.600 0.127 0.000 1.325 139 S CA -0.492 57.781 58.200 0.121 0.000 1.002 139 S CB 0.682 63.932 63.200 0.083 0.000 0.921 139 S HN 0.698 nan 8.310 nan 0.000 0.554 140 E N 1.110 121.363 120.200 0.090 0.000 2.077 140 E HA -0.071 4.279 4.350 -0.001 0.000 0.193 140 E C -0.798 175.783 176.600 -0.033 0.000 0.989 140 E CA 1.220 57.687 56.400 0.112 0.000 0.800 140 E CB -1.202 28.581 29.700 0.139 0.000 0.746 140 E HN 0.600 nan 8.360 nan 0.000 0.452 141 P HA -0.160 nan 4.420 nan 0.000 0.218 141 P C 0.913 178.106 177.300 -0.180 0.000 1.149 141 P CA 1.274 64.248 63.100 -0.209 0.000 0.817 141 P CB -0.006 31.586 31.700 -0.181 0.000 0.785 142 H N -0.605 118.333 119.070 -0.221 0.000 2.307 142 H HA 0.024 4.580 4.556 -0.001 0.000 0.303 142 H C 1.965 177.094 175.328 -0.332 0.000 1.073 142 H CA 1.248 57.087 56.048 -0.349 0.000 1.338 142 H CB -0.205 29.380 29.762 -0.295 0.000 1.389 142 H HN -0.043 nan 8.280 nan 0.000 0.503 143 A N 1.276 124.185 122.820 0.149 0.000 1.908 143 A HA -0.233 4.087 4.320 -0.001 0.000 0.218 143 A C 2.357 180.080 177.584 0.233 0.000 1.181 143 A CA 1.767 53.975 52.037 0.285 0.000 0.627 143 A CB -0.747 18.463 19.000 0.349 0.000 0.818 143 A HN 0.529 nan 8.150 nan 0.000 0.445 144 R N -1.607 118.895 120.500 0.004 0.000 2.105 144 R HA -0.181 4.159 4.340 -0.001 0.000 0.239 144 R C 1.962 178.187 176.300 -0.124 0.000 1.135 144 R CA 1.899 57.799 56.100 -0.335 0.000 0.967 144 R CB -0.490 29.196 30.300 -1.022 0.000 0.861 144 R HN 0.504 nan 8.270 nan 0.000 0.442 145 F N 0.606 120.352 119.950 -0.339 0.000 2.126 145 F HA -0.237 4.289 4.527 -0.001 0.000 0.299 145 F C 1.380 177.015 175.800 -0.274 0.000 1.096 145 F CA 1.481 59.234 58.000 -0.412 0.000 1.255 145 F CB -0.374 38.240 39.000 -0.642 0.000 0.997 145 F HN 0.004 nan 8.300 nan 0.000 0.479 146 Y N 0.357 120.553 120.300 -0.174 0.000 2.220 146 Y HA 0.063 4.613 4.550 -0.001 0.000 0.291 146 Y C 2.661 178.497 175.900 -0.106 0.000 1.129 146 Y CA 0.572 58.533 58.100 -0.231 0.000 1.161 146 Y CB -1.649 36.805 38.460 -0.011 0.000 0.997 146 Y HN 0.147 nan 8.280 nan 0.000 0.522 147 A N 0.253 123.226 122.820 0.255 0.000 1.978 147 A HA -0.138 4.182 4.320 -0.001 0.000 0.220 147 A C 2.492 180.280 177.584 0.340 0.000 1.170 147 A CA 1.881 54.136 52.037 0.364 0.000 0.636 147 A CB -1.139 18.227 19.000 0.610 0.000 0.810 147 A HN 0.388 nan 8.150 nan 0.000 0.448 148 A N -0.706 122.251 122.820 0.229 0.000 1.902 148 A HA -0.213 4.107 4.320 -0.001 0.000 0.217 148 A C 2.111 179.789 177.584 0.157 0.000 1.181 148 A CA 1.672 53.794 52.037 0.140 0.000 0.623 148 A CB -0.532 18.303 19.000 -0.275 0.000 0.818 148 A HN 0.657 nan 8.150 nan 0.000 0.443 149 Q N -0.684 119.038 119.800 -0.130 0.000 2.079 149 Q HA -0.111 4.229 4.340 -0.001 0.000 0.200 149 Q C 1.927 177.917 176.000 -0.017 0.000 0.974 149 Q CA 1.252 56.899 55.803 -0.260 0.000 0.840 149 Q CB -0.242 28.029 28.738 -0.778 0.000 0.898 149 Q HN 0.596 nan 8.270 nan 0.000 0.430 150 I N 0.030 120.551 120.570 -0.081 0.000 2.315 150 I HA -0.184 3.986 4.170 -0.001 0.000 0.248 150 I C 2.237 178.194 176.117 -0.266 0.000 1.117 150 I CA 1.014 62.145 61.300 -0.282 0.000 1.404 150 I CB -1.136 36.672 38.000 -0.320 0.000 1.071 150 I HN 0.049 nan 8.210 nan 0.000 0.419 151 V N 0.830 120.793 119.914 0.081 0.000 2.358 151 V HA -0.219 3.901 4.120 -0.001 0.000 0.246 151 V C 2.596 178.817 176.094 0.212 0.000 1.047 151 V CA 1.319 63.779 62.300 0.267 0.000 1.035 151 V CB -0.462 31.499 31.823 0.231 0.000 0.658 151 V HN 0.323 nan 8.190 nan 0.000 0.452 152 L N -0.392 120.984 121.223 0.256 0.000 2.093 152 L HA -0.147 4.193 4.340 -0.001 0.000 0.208 152 L C 2.587 179.612 176.870 0.257 0.000 1.085 152 L CA 1.788 56.825 54.840 0.329 0.000 0.755 152 L CB -0.818 41.609 42.059 0.614 0.000 0.904 152 L HN 0.380 nan 8.230 nan 0.000 0.435 153 T N -0.445 114.258 114.554 0.249 0.000 2.812 153 T HA -0.100 4.250 4.350 -0.001 0.000 0.264 153 T C 1.648 176.364 174.700 0.027 0.000 1.042 153 T CA 0.995 63.145 62.100 0.084 0.000 1.140 153 T CB -0.169 68.796 68.868 0.161 0.000 0.870 153 T HN 0.063 nan 8.240 nan 0.000 0.445 154 F N 1.682 121.518 119.950 -0.190 0.000 2.234 154 F HA 0.073 4.600 4.527 -0.001 0.000 0.299 154 F C 2.405 177.906 175.800 -0.499 0.000 1.087 154 F CA 0.117 57.777 58.000 -0.565 0.000 1.340 154 F CB -0.934 37.434 39.000 -1.053 0.000 1.031 154 F HN 0.289 nan 8.300 nan 0.000 0.500 155 E N -0.569 119.664 120.200 0.055 0.000 2.058 155 E HA -0.300 4.050 4.350 -0.001 0.000 0.194 155 E C 2.285 178.890 176.600 0.007 0.000 0.997 155 E CA 1.449 57.898 56.400 0.083 0.000 0.801 155 E CB -0.471 29.280 29.700 0.085 0.000 0.746 155 E HN 0.440 nan 8.360 nan 0.000 0.450 156 Y N 1.058 121.220 120.300 -0.229 0.000 2.114 156 Y HA -0.209 4.341 4.550 -0.001 0.000 0.284 156 Y C 1.992 177.767 175.900 -0.209 0.000 1.143 156 Y CA 1.813 59.719 58.100 -0.323 0.000 1.135 156 Y CB -0.306 37.610 38.460 -0.906 0.000 0.980 156 Y HN 0.021 nan 8.280 nan 0.000 0.499 157 L N -0.591 120.585 121.223 -0.078 0.000 2.017 157 L HA -0.294 4.045 4.340 -0.001 0.000 0.208 157 L C 2.494 179.314 176.870 -0.083 0.000 1.073 157 L CA 1.918 56.716 54.840 -0.070 0.000 0.745 157 L CB -0.891 41.269 42.059 0.170 0.000 0.894 157 L HN 0.410 nan 8.230 nan 0.000 0.432 158 H N -0.952 118.022 119.070 -0.161 0.000 2.456 158 H HA -0.118 4.438 4.556 -0.001 0.000 0.296 158 H C 2.499 177.725 175.328 -0.170 0.000 1.079 158 H CA 1.109 57.072 56.048 -0.143 0.000 1.322 158 H CB 0.185 29.924 29.762 -0.039 0.000 1.388 158 H HN 0.439 nan 8.280 nan 0.000 0.538 159 S N 0.887 116.533 115.700 -0.091 0.000 2.453 159 S HA -0.038 4.432 4.470 -0.001 0.000 0.231 159 S C 1.641 176.059 174.600 -0.304 0.000 1.005 159 S CA 0.493 58.591 58.200 -0.170 0.000 0.949 159 S CB -0.280 62.815 63.200 -0.174 0.000 0.774 159 S HN 0.314 nan 8.310 nan 0.000 0.510 160 L N 1.384 122.322 121.223 -0.474 0.000 2.685 160 L HA 0.292 4.632 4.340 -0.001 0.000 0.233 160 L C -0.233 176.310 176.870 -0.544 0.000 1.173 160 L CA -0.080 54.346 54.840 -0.690 0.000 0.961 160 L CB -0.613 40.706 42.059 -1.233 0.000 1.217 160 L HN 0.139 nan 8.230 nan 0.000 0.478 161 D N 0.771 120.977 120.400 -0.324 0.000 2.870 161 D HA -0.162 4.478 4.640 -0.001 0.000 0.228 161 D C -0.133 176.035 176.300 -0.220 0.000 1.147 161 D CA 0.840 54.698 54.000 -0.236 0.000 0.757 161 D CB -1.092 39.590 40.800 -0.196 0.000 1.091 161 D HN 0.310 nan 8.370 nan 0.000 0.429 162 L N 0.902 121.999 121.223 -0.210 0.000 2.296 162 L HA 0.515 4.855 4.340 -0.001 0.000 0.286 162 L C 0.831 177.660 176.870 -0.069 0.000 1.023 162 L CA -0.740 54.037 54.840 -0.105 0.000 0.812 162 L CB 1.489 43.511 42.059 -0.063 0.000 1.223 162 L HN -0.107 nan 8.230 nan 0.000 0.421 163 I N 1.569 122.099 120.570 -0.067 0.000 2.437 163 I HA 0.153 4.323 4.170 -0.001 0.000 0.298 163 I C 0.171 176.298 176.117 0.018 0.000 0.984 163 I CA -0.562 60.679 61.300 -0.098 0.000 1.214 163 I CB 1.467 39.398 38.000 -0.116 0.000 1.365 163 I HN 0.585 nan 8.210 nan 0.000 0.469 164 Y N 5.049 125.247 120.300 -0.170 0.000 2.266 164 Y HA 0.117 4.667 4.550 -0.001 0.000 0.294 164 Y C 1.391 177.239 175.900 -0.086 0.000 1.127 164 Y CA 0.719 58.722 58.100 -0.161 0.000 1.140 164 Y CB 0.259 38.643 38.460 -0.126 0.000 1.071 164 Y HN 0.566 nan 8.280 nan 0.000 0.525 165 R N -0.024 120.341 120.500 -0.226 0.000 3.963 165 R HA -0.216 4.124 4.340 -0.001 0.000 0.394 165 R C -0.740 175.384 176.300 -0.294 0.000 1.131 165 R CA 1.064 57.032 56.100 -0.219 0.000 1.059 165 R CB -2.186 28.036 30.300 -0.130 0.000 1.614 165 R HN 0.403 nan 8.270 nan 0.000 0.546 166 D N 0.229 120.316 120.400 -0.520 0.000 3.118 166 D HA 0.140 4.780 4.640 -0.001 0.000 0.352 166 D C -0.914 175.320 176.300 -0.110 0.000 1.498 166 D CA -0.440 53.376 54.000 -0.307 0.000 0.759 166 D CB 0.356 41.030 40.800 -0.210 0.000 1.251 166 D HN 0.071 nan 8.370 nan 0.000 0.504 167 L N 2.234 123.555 121.223 0.162 0.000 2.462 167 L HA 0.316 4.656 4.340 -0.001 0.000 0.272 167 L C -0.145 176.635 176.870 -0.151 0.000 1.166 167 L CA 0.920 55.953 54.840 0.322 0.000 0.880 167 L CB -0.146 42.224 42.059 0.519 0.000 1.142 167 L HN 0.210 nan 8.230 nan 0.000 0.473 168 K N 2.744 123.034 120.400 -0.183 0.000 2.685 168 K HA 0.402 4.722 4.320 -0.001 0.000 0.290 168 K C -2.780 173.776 176.600 -0.073 0.000 1.018 168 K CA -1.400 54.590 56.287 -0.496 0.000 0.860 168 K CB 0.478 32.617 32.500 -0.601 0.000 1.498 168 K HN 0.016 nan 8.250 nan 0.000 0.390 169 P HA -0.149 nan 4.420 nan 0.000 0.219 169 P C 0.318 177.727 177.300 0.182 0.000 1.146 169 P CA 1.262 64.462 63.100 0.167 0.000 0.808 169 P CB 0.161 32.018 31.700 0.262 0.000 0.779 170 E N -0.787 119.484 120.200 0.119 0.000 2.153 170 E HA -0.127 4.222 4.350 -0.001 0.000 0.194 170 E C 1.201 177.860 176.600 0.098 0.000 0.988 170 E CA 0.936 57.370 56.400 0.056 0.000 0.811 170 E CB -0.686 28.948 29.700 -0.109 0.000 0.746 170 E HN 0.246 nan 8.360 nan 0.000 0.466 171 N N -0.216 118.548 118.700 0.107 0.000 2.270 171 N HA 0.105 4.844 4.740 -0.001 0.000 0.198 171 N C -0.678 174.933 175.510 0.169 0.000 1.117 171 N CA 0.205 53.355 53.050 0.167 0.000 0.845 171 N CB 0.478 39.103 38.487 0.230 0.000 0.980 171 N HN 0.111 nan 8.380 nan 0.000 0.486 172 L N 1.431 122.730 121.223 0.127 0.000 2.294 172 L HA 0.461 4.801 4.340 -0.001 0.000 0.283 172 L C -0.449 176.473 176.870 0.086 0.000 1.015 172 L CA -0.478 54.411 54.840 0.082 0.000 0.831 172 L CB 1.319 43.392 42.059 0.023 0.000 1.217 172 L HN -0.231 nan 8.230 nan 0.000 0.420 173 L N 4.179 125.466 121.223 0.106 0.000 2.322 173 L HA 0.533 4.872 4.340 -0.001 0.000 0.279 173 L C -0.304 176.616 176.870 0.084 0.000 1.036 173 L CA -0.846 54.064 54.840 0.117 0.000 0.807 173 L CB 1.983 44.142 42.059 0.166 0.000 1.226 173 L HN 0.380 nan 8.230 nan 0.000 0.433 174 I N 1.877 122.501 120.570 0.090 0.000 2.321 174 I HA 0.199 4.369 4.170 -0.001 0.000 0.291 174 I C -0.049 176.125 176.117 0.095 0.000 0.998 174 I CA -0.632 60.718 61.300 0.085 0.000 1.227 174 I CB 0.936 38.986 38.000 0.083 0.000 1.368 174 I HN 0.589 nan 8.210 nan 0.000 0.466 175 D N 4.790 125.254 120.400 0.106 0.000 2.451 175 D HA 0.121 4.760 4.640 -0.001 0.000 0.259 175 D C 0.644 176.965 176.300 0.035 0.000 1.201 175 D CA -0.415 53.627 54.000 0.071 0.000 1.028 175 D CB 0.581 41.430 40.800 0.082 0.000 1.095 175 D HN 0.446 nan 8.370 nan 0.000 0.539 176 Q N -1.386 118.398 119.800 -0.027 0.000 2.368 176 Q HA -0.177 4.162 4.340 -0.001 0.000 0.210 176 Q C 0.967 176.921 176.000 -0.078 0.000 0.982 176 Q CA 1.278 57.017 55.803 -0.107 0.000 0.884 176 Q CB -0.124 28.466 28.738 -0.247 0.000 0.933 176 Q HN 0.442 nan 8.270 nan 0.000 0.460 177 Q N -1.350 118.458 119.800 0.013 0.000 2.247 177 Q HA 0.202 4.542 4.340 -0.001 0.000 0.204 177 Q C 0.709 176.822 176.000 0.188 0.000 0.872 177 Q CA 0.525 56.379 55.803 0.084 0.000 0.951 177 Q CB 1.051 29.856 28.738 0.112 0.000 1.099 177 Q HN 0.402 nan 8.270 nan 0.000 0.501 178 G N -0.411 108.464 108.800 0.126 0.000 2.143 178 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.248 178 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.248 178 G C -0.410 174.645 174.900 0.259 0.000 0.991 178 G CA -0.033 45.147 45.100 0.133 0.000 0.689 178 G HN 0.311 nan 8.290 nan 0.000 0.522 179 Y N -0.298 120.114 120.300 0.185 0.000 2.403 179 Y HA 0.636 5.186 4.550 -0.001 0.000 0.323 179 Y C 1.175 177.115 175.900 0.068 0.000 1.226 179 Y CA -1.291 56.902 58.100 0.155 0.000 1.235 179 Y CB 0.784 39.321 38.460 0.129 0.000 1.248 179 Y HN 0.038 nan 8.280 nan 0.000 0.489 180 I N 2.838 123.457 120.570 0.083 0.000 2.529 180 I HA 0.085 4.255 4.170 -0.001 0.000 0.284 180 I C -0.339 175.877 176.117 0.165 0.000 1.082 180 I CA -0.368 60.944 61.300 0.021 0.000 1.406 180 I CB 0.745 38.677 38.000 -0.113 0.000 1.405 180 I HN 0.463 nan 8.210 nan 0.000 0.548 181 Q N 5.482 125.371 119.800 0.149 0.000 2.363 181 Q HA 0.342 4.682 4.340 -0.001 0.000 0.265 181 Q C -0.769 175.336 176.000 0.176 0.000 1.032 181 Q CA -0.670 55.246 55.803 0.188 0.000 0.746 181 Q CB 2.448 31.285 28.738 0.166 0.000 1.237 181 Q HN 0.341 nan 8.270 nan 0.000 0.475 182 V N 2.429 122.458 119.914 0.191 0.000 2.572 182 V HA 0.252 4.372 4.120 -0.001 0.000 0.291 182 V C 0.707 176.984 176.094 0.305 0.000 1.039 182 V CA 0.431 62.830 62.300 0.165 0.000 1.055 182 V CB 1.202 33.041 31.823 0.027 0.000 0.969 182 V HN 0.694 nan 8.190 nan 0.000 0.482 183 T N 2.379 117.125 114.554 0.320 0.000 2.888 183 T HA 0.466 4.816 4.350 -0.001 0.000 0.288 183 T C -0.733 174.241 174.700 0.457 0.000 1.063 183 T CA -0.199 62.138 62.100 0.396 0.000 1.010 183 T CB 1.259 70.299 68.868 0.287 0.000 1.214 183 T HN 0.923 nan 8.240 nan 0.000 0.533 184 D N 0.585 121.236 120.400 0.419 0.000 3.620 184 D HA -0.157 4.482 4.640 -0.001 0.000 0.237 184 D C -0.521 176.006 176.300 0.379 0.000 1.111 184 D CA 0.417 54.609 54.000 0.319 0.000 1.070 184 D CB -1.213 39.694 40.800 0.179 0.000 0.891 184 D HN 0.407 nan 8.370 nan 0.000 0.412 185 F N 0.974 121.059 119.950 0.225 0.000 2.663 185 F HA 0.354 4.880 4.527 -0.001 0.000 0.299 185 F C 2.238 178.082 175.800 0.073 0.000 1.143 185 F CA 0.345 58.489 58.000 0.239 0.000 1.387 185 F CB 0.230 39.393 39.000 0.271 0.000 1.019 185 F HN 0.401 nan 8.300 nan 0.000 0.523 186 G N -0.215 108.606 108.800 0.036 0.000 2.469 186 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.220 186 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.220 186 G C 1.167 175.806 174.900 -0.435 0.000 1.136 186 G CA 0.820 45.788 45.100 -0.220 0.000 0.759 186 G HN 0.327 nan 8.290 nan 0.000 0.562 187 F N 1.251 121.123 119.950 -0.130 0.000 2.653 187 F HA 0.607 5.133 4.527 -0.000 0.000 0.304 187 F C 1.423 177.102 175.800 -0.202 0.000 1.092 187 F CA -1.087 56.723 58.000 -0.316 0.000 1.279 187 F CB 0.042 38.846 39.000 -0.327 0.000 1.044 187 F HN 0.163 nan 8.300 nan 0.000 0.564 188 A N 1.349 124.205 122.820 0.060 0.000 2.425 188 A HA 0.468 4.788 4.320 -0.001 0.000 0.249 188 A C 0.238 177.944 177.584 0.203 0.000 1.084 188 A CA -0.030 52.092 52.037 0.140 0.000 0.781 188 A CB 0.343 19.527 19.000 0.308 0.000 1.019 188 A HN 0.306 nan 8.150 nan 0.000 0.490 189 K N 0.935 121.437 120.400 0.171 0.000 2.523 189 K HA 0.414 4.734 4.320 -0.001 0.000 0.257 189 K C -0.824 175.846 176.600 0.117 0.000 0.932 189 K CA -0.691 55.705 56.287 0.181 0.000 0.812 189 K CB 1.671 34.266 32.500 0.158 0.000 1.326 189 K HN 0.738 nan 8.250 nan 0.000 0.433 190 R N 3.104 123.687 120.500 0.138 0.000 2.220 190 R HA 0.310 4.650 4.340 -0.001 0.000 0.340 190 R C -1.426 174.891 176.300 0.029 0.000 1.076 190 R CA -0.292 55.823 56.100 0.025 0.000 0.920 190 R CB 0.558 30.840 30.300 -0.028 0.000 1.062 190 R HN 0.242 nan 8.270 nan 0.000 0.469 191 V N 5.544 125.438 119.914 -0.034 0.000 2.409 191 V HA 0.277 4.397 4.120 -0.001 0.000 0.290 191 V C -0.520 175.533 176.094 -0.069 0.000 1.017 191 V CA -0.926 61.351 62.300 -0.038 0.000 0.841 191 V CB 1.590 33.371 31.823 -0.070 0.000 1.003 191 V HN 0.702 nan 8.190 nan 0.000 0.426 192 K N 3.779 124.156 120.400 -0.039 0.000 2.248 192 K HA 0.678 4.997 4.320 -0.001 0.000 0.281 192 K C 0.910 177.489 176.600 -0.034 0.000 1.054 192 K CA 0.558 56.820 56.287 -0.042 0.000 0.903 192 K CB 1.359 33.847 32.500 -0.020 0.000 1.077 192 K HN 1.034 nan 8.250 nan 0.000 0.474 193 G N 2.983 111.751 108.800 -0.054 0.000 2.603 193 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.245 193 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.245 193 G C -0.700 174.130 174.900 -0.117 0.000 1.195 193 G CA -0.677 44.389 45.100 -0.055 0.000 0.953 193 G HN 0.564 nan 8.290 nan 0.000 0.566 194 R N -0.253 120.166 120.500 -0.135 0.000 2.828 194 R HA 0.777 5.116 4.340 -0.001 0.000 0.264 194 R C -0.252 175.839 176.300 -0.348 0.000 1.022 194 R CA 0.025 55.908 56.100 -0.362 0.000 1.021 194 R CB 1.913 31.870 30.300 -0.571 0.000 1.163 194 R HN 0.682 nan 8.270 nan 0.000 0.494 195 T N -0.550 113.594 114.554 -0.683 0.000 2.841 195 T HA 0.506 4.855 4.350 -0.001 0.000 0.296 195 T C -1.441 172.749 174.700 -0.851 0.000 1.166 195 T CA -0.592 61.246 62.100 -0.437 0.000 1.007 195 T CB 1.023 69.710 68.868 -0.301 0.000 1.253 195 T HN 0.409 nan 8.240 nan 0.000 0.511 199 C N 1.556 120.752 119.300 -0.174 0.000 3.321 199 C HA 1.077 5.537 4.460 -0.001 0.000 0.329 199 C C 0.484 175.181 174.990 -0.487 0.000 1.394 199 C CA 0.033 58.796 59.018 -0.425 0.000 1.291 199 C CB 1.163 28.519 27.740 -0.640 0.000 1.606 199 C HN 2.529 nan 8.230 nan 0.000 0.463 200 G N 0.595 108.983 108.800 -0.687 0.000 2.409 200 G HA2 0.394 4.353 3.960 -0.001 0.000 0.421 200 G HA3 0.394 4.353 3.960 -0.001 0.000 0.421 200 G C -0.824 173.975 174.900 -0.168 0.000 1.259 200 G CA -0.126 44.744 45.100 -0.383 0.000 1.011 200 G HN 1.535 nan 8.290 nan 0.000 0.497 201 T N 2.619 117.167 114.554 -0.011 0.000 2.779 201 T HA 0.591 4.941 4.350 -0.001 0.000 0.280 201 T C -1.315 173.511 174.700 0.209 0.000 0.987 201 T CA -0.610 61.548 62.100 0.098 0.000 0.966 201 T CB 2.213 71.142 68.868 0.101 0.000 0.933 201 T HN 0.306 nan 8.240 nan 0.000 0.442 202 P HA -0.179 nan 4.420 nan 0.000 0.217 202 P C 1.228 178.720 177.300 0.319 0.000 1.162 202 P CA 1.270 64.571 63.100 0.336 0.000 0.901 202 P CB 0.260 32.065 31.700 0.175 0.000 0.793 203 E N -2.378 118.005 120.200 0.305 0.000 2.209 203 E HA -0.181 4.169 4.350 -0.001 0.000 0.196 203 E C 1.297 178.056 176.600 0.264 0.000 0.993 203 E CA 1.124 57.703 56.400 0.299 0.000 0.819 203 E CB -0.652 29.237 29.700 0.316 0.000 0.745 203 E HN 0.455 nan 8.360 nan 0.000 0.477 204 Y N -0.373 120.080 120.300 0.256 0.000 2.458 204 Y HA 0.235 4.785 4.550 -0.000 0.000 0.256 204 Y C 0.137 176.200 175.900 0.272 0.000 1.159 204 Y CA -0.296 57.978 58.100 0.291 0.000 1.261 204 Y CB 0.313 38.904 38.460 0.218 0.000 1.119 204 Y HN -0.107 nan 8.280 nan 0.000 0.524 205 L N 1.018 122.391 121.223 0.249 0.000 2.410 205 L HA 0.271 4.610 4.340 -0.001 0.000 0.273 205 L C 0.809 177.517 176.870 -0.269 0.000 1.144 205 L CA -0.607 54.220 54.840 -0.022 0.000 0.863 205 L CB 0.386 42.376 42.059 -0.115 0.000 1.140 205 L HN 0.114 nan 8.230 nan 0.000 0.463 206 A N 5.907 128.383 122.820 -0.574 0.000 2.406 206 A HA 0.271 4.591 4.320 -0.001 0.000 0.243 206 A C -1.485 175.533 177.584 -0.944 0.000 1.082 206 A CA -1.029 50.245 52.037 -1.271 0.000 0.786 206 A CB -0.051 18.486 19.000 -0.771 0.000 1.029 206 A HN 0.615 nan 8.150 nan 0.000 0.495 207 P HA -0.181 nan 4.420 nan 0.000 0.216 207 P C 0.857 177.896 177.300 -0.436 0.000 1.153 207 P CA 1.769 64.495 63.100 -0.624 0.000 0.858 207 P CB 0.069 31.439 31.700 -0.550 0.000 0.789 208 E N -0.496 119.460 120.200 -0.407 0.000 2.097 208 E HA -0.186 4.163 4.350 -0.001 0.000 0.196 208 E C 1.992 178.424 176.600 -0.280 0.000 1.000 208 E CA 1.186 57.422 56.400 -0.273 0.000 0.804 208 E CB -0.995 28.583 29.700 -0.202 0.000 0.740 208 E HN 0.309 nan 8.360 nan 0.000 0.454 209 I N 0.232 120.525 120.570 -0.461 0.000 2.286 209 I HA -0.195 3.975 4.170 -0.001 0.000 0.245 209 I C 2.220 178.134 176.117 -0.339 0.000 1.104 209 I CA 0.913 61.920 61.300 -0.487 0.000 1.397 209 I CB -0.281 37.300 38.000 -0.699 0.000 1.072 209 I HN 0.062 nan 8.210 nan 0.000 0.417 210 I N 0.770 121.102 120.570 -0.397 0.000 2.286 210 I HA -0.264 3.906 4.170 -0.001 0.000 0.248 210 I C 2.210 178.167 176.117 -0.267 0.000 1.115 210 I CA 1.420 62.471 61.300 -0.415 0.000 1.392 210 I CB -0.162 37.572 38.000 -0.444 0.000 1.065 210 I HN 0.202 nan 8.210 nan 0.000 0.418 211 L N -0.046 121.051 121.223 -0.210 0.000 2.552 211 L HA 0.009 4.349 4.340 -0.001 0.000 0.227 211 L C 0.935 177.762 176.870 -0.072 0.000 1.146 211 L CA 0.120 54.883 54.840 -0.130 0.000 0.858 211 L CB -0.295 41.691 42.059 -0.121 0.000 0.969 211 L HN 0.188 nan 8.230 nan 0.000 0.451 212 S N 0.114 115.776 115.700 -0.063 0.000 3.641 212 S HA -0.216 4.254 4.470 -0.001 0.000 0.346 212 S C 1.029 175.680 174.600 0.085 0.000 1.074 212 S CA 1.326 59.541 58.200 0.024 0.000 1.026 212 S CB -1.259 61.956 63.200 0.025 0.000 0.908 212 S HN 0.761 nan 8.310 nan 0.000 0.479 213 K N 0.572 120.986 120.400 0.024 0.000 2.413 213 K HA 0.498 4.818 4.320 -0.001 0.000 0.204 213 K C 0.700 177.233 176.600 -0.112 0.000 1.041 213 K CA 0.069 56.375 56.287 0.031 0.000 1.082 213 K CB 0.585 33.080 32.500 -0.008 0.000 0.871 213 K HN 0.929 nan 8.250 nan 0.000 0.535 214 G N 1.358 109.904 108.800 -0.423 0.000 2.777 214 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.686 214 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.686 214 G C -0.901 173.664 174.900 -0.558 0.000 1.177 214 G CA -0.354 44.055 45.100 -1.152 0.000 0.775 214 G HN 0.498 nan 8.290 nan 0.000 0.613 215 Y N -0.272 119.652 120.300 -0.626 0.000 2.725 215 Y HA 0.845 5.394 4.550 -0.001 0.000 0.333 215 Y C -0.299 175.415 175.900 -0.311 0.000 1.242 215 Y CA -0.916 56.961 58.100 -0.372 0.000 1.059 215 Y CB 0.857 39.139 38.460 -0.297 0.000 1.306 215 Y HN 1.177 nan 8.280 nan 0.000 0.454 216 N N -0.643 118.068 118.700 0.019 0.000 3.343 216 N HA 0.312 5.052 4.740 -0.001 0.000 0.330 216 N C -0.188 175.294 175.510 -0.047 0.000 1.560 216 N CA -0.777 52.228 53.050 -0.074 0.000 0.752 216 N CB 0.935 39.372 38.487 -0.083 0.000 1.863 216 N HN 0.772 nan 8.380 nan 0.000 0.636 217 K N -0.364 119.929 120.400 -0.179 0.000 2.144 217 K HA -0.163 4.157 4.320 -0.001 0.000 0.209 217 K C 1.731 178.216 176.600 -0.192 0.000 1.047 217 K CA 2.020 58.064 56.287 -0.404 0.000 0.927 217 K CB -0.608 31.521 32.500 -0.618 0.000 0.716 217 K HN 0.595 nan 8.250 nan 0.000 0.454 218 A N 1.670 124.525 122.820 0.059 0.000 2.084 218 A HA -0.148 4.172 4.320 -0.001 0.000 0.221 218 A C 2.411 180.124 177.584 0.215 0.000 1.161 218 A CA 1.752 53.955 52.037 0.276 0.000 0.653 218 A CB -0.930 18.217 19.000 0.245 0.000 0.802 218 A HN 0.270 nan 8.150 nan 0.000 0.457 219 V N -2.063 117.884 119.914 0.054 0.000 2.490 219 V HA -0.230 3.890 4.120 -0.001 0.000 0.250 219 V C 1.724 177.863 176.094 0.074 0.000 1.061 219 V CA 2.386 64.695 62.300 0.015 0.000 1.064 219 V CB -0.842 30.867 31.823 -0.189 0.000 0.670 219 V HN 0.397 nan 8.190 nan 0.000 0.461 220 D N -0.135 120.194 120.400 -0.119 0.000 2.144 220 D HA -0.132 4.508 4.640 -0.001 0.000 0.199 220 D C 1.811 178.091 176.300 -0.033 0.000 0.984 220 D CA 1.804 55.607 54.000 -0.329 0.000 0.834 220 D CB -0.325 39.830 40.800 -1.076 0.000 0.955 220 D HN 0.746 nan 8.370 nan 0.000 0.465 221 W N 0.363 121.826 121.300 0.272 0.000 2.418 221 W HA -0.060 4.600 4.660 -0.000 0.000 0.292 221 W C 2.418 179.133 176.519 0.326 0.000 1.213 221 W CA -0.299 57.244 57.345 0.330 0.000 1.283 221 W CB -0.438 29.196 29.460 0.289 0.000 1.119 221 W HN 0.040 nan 8.180 nan 0.000 0.542 222 W N 1.639 123.150 121.300 0.352 0.000 2.332 222 W HA -0.300 4.359 4.660 -0.001 0.000 0.321 222 W C 2.162 178.831 176.519 0.250 0.000 1.219 222 W CA 2.748 60.238 57.345 0.242 0.000 1.277 222 W CB -1.042 28.500 29.460 0.137 0.000 1.161 222 W HN -0.082 nan 8.180 nan 0.000 0.476 223 A N 1.017 124.155 122.820 0.529 0.000 1.948 223 A HA -0.274 4.045 4.320 -0.001 0.000 0.220 223 A C 2.006 179.864 177.584 0.456 0.000 1.177 223 A CA 2.143 54.490 52.037 0.518 0.000 0.636 223 A CB -1.252 18.066 19.000 0.529 0.000 0.815 223 A HN 0.412 nan 8.150 nan 0.000 0.449 224 L N -0.007 121.491 121.223 0.459 0.000 2.083 224 L HA -0.011 4.329 4.340 -0.001 0.000 0.209 224 L C 2.350 179.379 176.870 0.265 0.000 1.083 224 L CA 2.236 57.334 54.840 0.430 0.000 0.752 224 L CB -1.014 41.389 42.059 0.574 0.000 0.899 224 L HN 0.287 nan 8.230 nan 0.000 0.433 225 G N -1.083 107.794 108.800 0.129 0.000 2.418 225 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.217 225 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.217 225 G C 1.498 176.339 174.900 -0.098 0.000 1.158 225 G CA 1.056 46.126 45.100 -0.051 0.000 0.771 225 G HN 0.333 nan 8.290 nan 0.000 0.545 226 V N 0.717 120.521 119.914 -0.184 0.000 2.343 226 V HA -0.133 3.987 4.120 -0.001 0.000 0.247 226 V C 2.663 178.732 176.094 -0.042 0.000 1.051 226 V CA 1.589 63.718 62.300 -0.285 0.000 1.036 226 V CB -0.517 30.946 31.823 -0.600 0.000 0.654 226 V HN 0.345 nan 8.190 nan 0.000 0.451 227 L N 0.060 121.433 121.223 0.250 0.000 1.994 227 L HA -0.138 4.201 4.340 -0.001 0.000 0.208 227 L C 2.207 179.239 176.870 0.269 0.000 1.071 227 L CA 1.950 57.038 54.840 0.415 0.000 0.745 227 L CB -0.498 41.826 42.059 0.441 0.000 0.892 227 L HN 0.206 nan 8.230 nan 0.000 0.431 228 I N -1.754 118.934 120.570 0.198 0.000 2.163 228 I HA -0.352 3.818 4.170 -0.001 0.000 0.243 228 I C 2.389 178.533 176.117 0.045 0.000 1.085 228 I CA 1.692 63.056 61.300 0.107 0.000 1.347 228 I CB -0.541 37.430 38.000 -0.048 0.000 1.044 228 I HN 0.339 nan 8.210 nan 0.000 0.408 229 Y N 1.662 121.924 120.300 -0.063 0.000 2.081 229 Y HA -0.361 4.188 4.550 -0.001 0.000 0.280 229 Y C 2.625 178.533 175.900 0.015 0.000 1.163 229 Y CA 2.322 60.433 58.100 0.017 0.000 1.135 229 Y CB -0.365 38.081 38.460 -0.023 0.000 0.970 229 Y HN 0.198 nan 8.280 nan 0.000 0.498 230 E N -0.444 119.922 120.200 0.276 0.000 2.085 230 E HA -0.253 4.097 4.350 -0.001 0.000 0.194 230 E C 2.214 178.839 176.600 0.041 0.000 0.994 230 E CA 1.765 58.262 56.400 0.161 0.000 0.801 230 E CB -0.243 29.583 29.700 0.211 0.000 0.743 230 E HN 0.545 nan 8.360 nan 0.000 0.453 231 M N 0.053 119.702 119.600 0.082 0.000 2.080 231 M HA -0.183 4.296 4.480 -0.001 0.000 0.260 231 M C 2.444 178.732 176.300 -0.019 0.000 1.068 231 M CA 1.786 57.105 55.300 0.031 0.000 1.109 231 M CB -0.228 32.555 32.600 0.305 0.000 1.342 231 M HN 0.252 nan 8.290 nan 0.000 0.405 232 A N -0.481 122.347 122.820 0.013 0.000 2.021 232 A HA 0.205 4.525 4.320 -0.001 0.000 0.216 232 A C 2.227 179.946 177.584 0.224 0.000 1.163 232 A CA 1.397 53.448 52.037 0.023 0.000 0.676 232 A CB -0.511 18.294 19.000 -0.324 0.000 0.818 232 A HN 0.484 nan 8.150 nan 0.000 0.453 233 A N -2.063 120.806 122.820 0.082 0.000 1.911 233 A HA 0.415 4.735 4.320 -0.001 0.000 0.212 233 A C 2.010 179.540 177.584 -0.089 0.000 1.189 233 A CA 1.486 53.456 52.037 -0.112 0.000 0.639 233 A CB -0.579 17.888 19.000 -0.887 0.000 0.839 233 A HN 1.738 nan 8.150 nan 0.000 0.449 234 G N -2.511 106.226 108.800 -0.106 0.000 2.213 234 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.236 234 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.236 234 G C 0.118 175.060 174.900 0.070 0.000 0.991 234 G CA 0.601 45.672 45.100 -0.047 0.000 0.629 234 G HN 1.572 nan 8.290 nan 0.000 0.517 235 Y N -1.119 119.203 120.300 0.037 0.000 2.562 235 Y HA 0.826 5.376 4.550 -0.001 0.000 0.345 235 Y C -2.856 173.181 175.900 0.229 0.000 1.045 235 Y CA -2.848 55.275 58.100 0.038 0.000 1.028 235 Y CB 1.173 39.597 38.460 -0.060 0.000 1.297 235 Y HN 0.079 nan 8.280 nan 0.000 0.463 236 P HA 0.201 nan 4.420 nan 0.000 0.276 236 P C -2.267 174.989 177.300 -0.073 0.000 1.252 236 P CA -1.816 61.353 63.100 0.114 0.000 0.802 236 P CB 1.409 33.166 31.700 0.095 0.000 1.035 237 P HA -0.068 nan 4.420 nan 0.000 0.217 237 P C -0.120 176.579 177.300 -1.003 0.000 1.150 237 P CA 1.504 63.683 63.100 -1.535 0.000 0.832 237 P CB 0.007 30.471 31.700 -2.060 0.000 0.787 238 F N 0.923 120.772 119.950 -0.168 0.000 2.449 238 F HA 0.498 5.025 4.527 -0.001 0.000 0.342 238 F C 0.163 176.006 175.800 0.073 0.000 1.127 238 F CA -1.377 56.569 58.000 -0.090 0.000 0.975 238 F CB 1.069 40.039 39.000 -0.050 0.000 1.146 238 F HN -0.172 nan 8.300 nan 0.000 0.444 239 F N 0.981 121.002 119.950 0.119 0.000 2.631 239 F HA 0.996 5.522 4.527 -0.001 0.000 0.308 239 F C -1.075 174.750 175.800 0.041 0.000 1.097 239 F CA -1.508 56.541 58.000 0.082 0.000 0.952 239 F CB 1.404 40.455 39.000 0.085 0.000 1.307 239 F HN 0.674 nan 8.300 nan 0.000 0.450 240 A N 1.546 124.488 122.820 0.204 0.000 2.586 240 A HA 0.494 4.814 4.320 -0.001 0.000 0.290 240 A C -0.362 177.294 177.584 0.121 0.000 1.086 240 A CA -0.571 51.517 52.037 0.085 0.000 0.665 240 A CB 0.835 19.812 19.000 -0.039 0.000 1.279 240 A HN 0.736 nan 8.150 nan 0.000 0.423 241 D N 0.241 120.686 120.400 0.075 0.000 2.117 241 D HA -0.045 4.595 4.640 -0.001 0.000 0.197 241 D C 0.165 176.481 176.300 0.027 0.000 0.987 241 D CA 1.518 55.554 54.000 0.060 0.000 0.829 241 D CB 0.264 41.088 40.800 0.039 0.000 0.961 241 D HN 0.426 nan 8.370 nan 0.000 0.460 242 Q N -0.699 119.096 119.800 -0.009 0.000 2.306 242 Q HA 0.240 4.580 4.340 -0.001 0.000 0.265 242 Q C -1.844 174.086 176.000 -0.118 0.000 1.022 242 Q CA -1.820 53.958 55.803 -0.041 0.000 0.853 242 Q CB 1.871 30.587 28.738 -0.036 0.000 1.327 242 Q HN -0.105 nan 8.270 nan 0.000 0.449 243 P HA -0.094 nan 4.420 nan 0.000 0.219 243 P C 1.151 177.998 177.300 -0.756 0.000 1.146 243 P CA 1.163 64.006 63.100 -0.429 0.000 0.808 243 P CB 0.278 31.817 31.700 -0.269 0.000 0.779 244 I N -0.991 119.375 120.570 -0.340 0.000 2.226 244 I HA -0.285 3.885 4.170 -0.001 0.000 0.245 244 I C 2.118 178.129 176.117 -0.176 0.000 1.100 244 I CA 1.619 62.809 61.300 -0.184 0.000 1.374 244 I CB -0.486 37.492 38.000 -0.036 0.000 1.057 244 I HN -0.047 nan 8.210 nan 0.000 0.413 245 Q N 0.346 120.051 119.800 -0.157 0.000 2.297 245 Q HA -0.054 4.285 4.340 -0.001 0.000 0.204 245 Q C 2.120 178.039 176.000 -0.134 0.000 0.962 245 Q CA 1.092 56.829 55.803 -0.111 0.000 0.879 245 Q CB -0.019 28.671 28.738 -0.079 0.000 0.947 245 Q HN 0.534 nan 8.270 nan 0.000 0.462 246 I N -0.599 119.837 120.570 -0.224 0.000 2.179 246 I HA -0.275 3.894 4.170 -0.001 0.000 0.242 246 I C 1.453 177.487 176.117 -0.139 0.000 1.088 246 I CA 1.188 62.380 61.300 -0.180 0.000 1.357 246 I CB -0.303 37.559 38.000 -0.230 0.000 1.051 246 I HN 0.227 nan 8.210 nan 0.000 0.409 247 Y N 1.274 121.528 120.300 -0.077 0.000 2.200 247 Y HA -0.168 4.381 4.550 -0.001 0.000 0.290 247 Y C 2.537 178.341 175.900 -0.160 0.000 1.137 247 Y CA 0.600 58.619 58.100 -0.134 0.000 1.163 247 Y CB -1.095 37.301 38.460 -0.105 0.000 0.988 247 Y HN 0.224 nan 8.280 nan 0.000 0.518 248 E N 0.473 120.686 120.200 0.022 0.000 2.085 248 E HA -0.227 4.123 4.350 -0.001 0.000 0.194 248 E C 2.057 178.612 176.600 -0.074 0.000 0.994 248 E CA 1.464 57.847 56.400 -0.029 0.000 0.801 248 E CB -0.198 29.486 29.700 -0.026 0.000 0.743 248 E HN 0.485 nan 8.360 nan 0.000 0.453 249 K N 0.478 120.826 120.400 -0.087 0.000 2.057 249 K HA -0.134 4.186 4.320 -0.001 0.000 0.207 249 K C 2.200 178.606 176.600 -0.323 0.000 1.049 249 K CA 1.106 57.340 56.287 -0.087 0.000 0.931 249 K CB -0.156 32.363 32.500 0.031 0.000 0.714 249 K HN 0.129 nan 8.250 nan 0.000 0.440 250 I N 0.977 121.216 120.570 -0.551 0.000 2.226 250 I HA -0.258 3.912 4.170 -0.001 0.000 0.245 250 I C 2.382 178.221 176.117 -0.463 0.000 1.100 250 I CA 1.145 61.909 61.300 -0.895 0.000 1.374 250 I CB -0.413 37.251 38.000 -0.560 0.000 1.057 250 I HN 0.040 nan 8.210 nan 0.000 0.413 251 V N -1.474 118.271 119.914 -0.281 0.000 2.548 251 V HA -0.153 3.967 4.120 -0.001 0.000 0.249 251 V C 2.525 178.547 176.094 -0.120 0.000 1.055 251 V CA 1.700 63.880 62.300 -0.200 0.000 1.065 251 V CB -1.019 30.715 31.823 -0.149 0.000 0.681 251 V HN 0.522 nan 8.190 nan 0.000 0.462 252 S N 1.023 116.667 115.700 -0.094 0.000 2.442 252 S HA 0.099 4.569 4.470 -0.001 0.000 0.236 252 S C 2.028 176.632 174.600 0.007 0.000 1.007 252 S CA 1.554 59.732 58.200 -0.036 0.000 0.965 252 S CB -0.666 62.520 63.200 -0.024 0.000 0.773 252 S HN 1.956 nan 8.310 nan 0.000 0.504 253 G N 0.842 109.657 108.800 0.026 0.000 2.184 253 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.264 253 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.264 253 G C -0.034 174.979 174.900 0.188 0.000 0.975 253 G CA 0.472 45.661 45.100 0.147 0.000 0.642 253 G HN 0.643 nan 8.290 nan 0.000 0.536 254 K N 0.506 120.993 120.400 0.145 0.000 2.312 254 K HA 0.537 4.856 4.320 -0.001 0.000 0.287 254 K C -0.119 176.526 176.600 0.074 0.000 1.062 254 K CA -0.322 56.013 56.287 0.080 0.000 0.934 254 K CB 1.971 34.491 32.500 0.033 0.000 1.027 254 K HN 0.094 nan 8.250 nan 0.000 0.478 255 V N 3.837 123.680 119.914 -0.118 0.000 2.656 255 V HA 0.411 4.530 4.120 -0.001 0.000 0.307 255 V C -0.291 175.482 176.094 -0.536 0.000 1.051 255 V CA -1.053 60.997 62.300 -0.417 0.000 0.893 255 V CB 1.874 33.312 31.823 -0.641 0.000 0.999 255 V HN 0.703 nan 8.190 nan 0.000 0.426 256 R N 3.029 123.237 120.500 -0.487 0.000 2.387 256 R HA 0.616 4.955 4.340 -0.001 0.000 0.314 256 R C -1.501 174.570 176.300 -0.383 0.000 0.958 256 R CA -0.394 55.485 56.100 -0.369 0.000 0.846 256 R CB 1.601 31.802 30.300 -0.164 0.000 1.147 256 R HN 0.517 nan 8.270 nan 0.000 0.447 257 F N 2.909 122.804 119.950 -0.091 0.000 2.385 257 F HA 0.354 4.881 4.527 -0.001 0.000 0.336 257 F C -1.494 174.009 175.800 -0.494 0.000 1.100 257 F CA -2.689 55.112 58.000 -0.332 0.000 1.116 257 F CB 0.379 39.247 39.000 -0.220 0.000 1.166 257 F HN 0.273 nan 8.300 nan 0.000 0.511 258 P HA 0.008 nan 4.420 nan 0.000 0.266 258 P C 0.564 177.644 177.300 -0.368 0.000 1.193 258 P CA 0.161 62.923 63.100 -0.562 0.000 0.770 258 P CB 0.546 31.679 31.700 -0.946 0.000 0.836 259 S N 0.870 116.519 115.700 -0.084 0.000 2.447 259 S HA -0.192 4.278 4.470 -0.001 0.000 0.233 259 S C 1.506 176.135 174.600 0.048 0.000 1.006 259 S CA 0.892 59.092 58.200 -0.001 0.000 0.957 259 S CB -1.025 62.201 63.200 0.042 0.000 0.773 259 S HN 0.679 nan 8.310 nan 0.000 0.507 260 H N -0.657 118.434 119.070 0.036 0.000 2.551 260 H HA 0.230 4.785 4.556 -0.001 0.000 0.266 260 H C -0.327 175.126 175.328 0.209 0.000 0.977 260 H CA -0.412 55.695 56.048 0.098 0.000 1.163 260 H CB -0.619 29.196 29.762 0.089 0.000 1.381 260 H HN 0.291 nan 8.280 nan 0.000 0.581 261 F N 3.866 123.517 119.950 -0.499 0.000 2.543 261 F HA 0.064 4.590 4.527 -0.001 0.000 0.375 261 F C 1.211 176.872 175.800 -0.231 0.000 1.075 261 F CA -0.720 57.029 58.000 -0.418 0.000 1.225 261 F CB 0.543 39.257 39.000 -0.476 0.000 1.099 261 F HN 0.153 nan 8.300 nan 0.000 0.561 262 S N 1.726 117.383 115.700 -0.072 0.000 2.584 262 S HA 0.071 4.541 4.470 -0.001 0.000 0.270 262 S C 1.219 175.759 174.600 -0.099 0.000 1.346 262 S CA -0.282 57.890 58.200 -0.047 0.000 1.018 262 S CB 0.922 64.122 63.200 -0.001 0.000 0.899 262 S HN 0.558 nan 8.310 nan 0.000 0.542 263 S N 1.465 117.132 115.700 -0.055 0.000 2.368 263 S HA -0.111 4.359 4.470 -0.001 0.000 0.225 263 S C 1.358 175.909 174.600 -0.081 0.000 1.030 263 S CA 1.452 59.611 58.200 -0.070 0.000 0.999 263 S CB -0.680 62.503 63.200 -0.028 0.000 0.844 263 S HN 0.823 nan 8.310 nan 0.000 0.459 264 D N 1.407 121.802 120.400 -0.009 0.000 2.104 264 D HA -0.077 4.562 4.640 -0.001 0.000 0.194 264 D C 1.909 178.158 176.300 -0.086 0.000 0.994 264 D CA 0.573 54.627 54.000 0.091 0.000 0.830 264 D CB -0.598 40.336 40.800 0.223 0.000 0.959 264 D HN 0.204 nan 8.370 nan 0.000 0.452 265 L N 1.221 122.228 121.223 -0.360 0.000 2.012 265 L HA -0.185 4.155 4.340 -0.001 0.000 0.210 265 L C 1.878 178.258 176.870 -0.816 0.000 1.073 265 L CA 1.901 56.134 54.840 -1.012 0.000 0.748 265 L CB -0.534 40.912 42.059 -1.022 0.000 0.891 265 L HN -0.146 nan 8.230 nan 0.000 0.431 266 K N -0.610 119.402 120.400 -0.646 0.000 2.097 266 K HA -0.217 4.102 4.320 -0.001 0.000 0.206 266 K C 1.900 178.142 176.600 -0.597 0.000 1.049 266 K CA 1.576 57.349 56.287 -0.857 0.000 0.933 266 K CB -0.294 31.782 32.500 -0.707 0.000 0.717 266 K HN 0.495 nan 8.250 nan 0.000 0.442 267 D N 0.619 120.824 120.400 -0.324 0.000 2.097 267 D HA -0.176 4.464 4.640 -0.001 0.000 0.195 267 D C 1.745 177.889 176.300 -0.260 0.000 0.989 267 D CA 0.778 54.687 54.000 -0.152 0.000 0.827 267 D CB -0.062 40.777 40.800 0.066 0.000 0.966 267 D HN 0.029 nan 8.370 nan 0.000 0.456 268 L N 0.422 121.348 121.223 -0.494 0.000 2.012 268 L HA -0.164 4.176 4.340 -0.001 0.000 0.210 268 L C 2.246 178.837 176.870 -0.466 0.000 1.073 268 L CA 1.484 55.865 54.840 -0.766 0.000 0.748 268 L CB -0.717 40.773 42.059 -0.949 0.000 0.891 268 L HN 0.234 nan 8.230 nan 0.000 0.431 269 L N -0.643 120.328 121.223 -0.420 0.000 2.141 269 L HA -0.170 4.170 4.340 -0.001 0.000 0.209 269 L C 2.798 179.636 176.870 -0.053 0.000 1.094 269 L CA 0.776 55.493 54.840 -0.205 0.000 0.763 269 L CB -0.473 41.526 42.059 -0.101 0.000 0.908 269 L HN 0.251 nan 8.230 nan 0.000 0.437 270 R N 0.282 120.754 120.500 -0.047 0.000 2.096 270 R HA -0.145 4.195 4.340 -0.001 0.000 0.235 270 R C 1.927 178.179 176.300 -0.080 0.000 1.127 270 R CA 1.800 57.919 56.100 0.032 0.000 0.968 270 R CB -0.319 30.000 30.300 0.032 0.000 0.861 270 R HN 0.484 nan 8.270 nan 0.000 0.440 271 N N -0.022 118.526 118.700 -0.253 0.000 2.250 271 N HA -0.043 4.697 4.740 -0.001 0.000 0.181 271 N C 1.623 177.038 175.510 -0.158 0.000 1.017 271 N CA 0.647 53.468 53.050 -0.382 0.000 0.866 271 N CB 0.097 37.887 38.487 -1.161 0.000 0.985 271 N HN 0.086 nan 8.380 nan 0.000 0.429 272 L N 0.283 121.435 121.223 -0.118 0.000 2.072 272 L HA 0.006 4.346 4.340 -0.001 0.000 0.205 272 L C 0.651 177.507 176.870 -0.022 0.000 1.079 272 L CA 0.715 55.572 54.840 0.028 0.000 0.752 272 L CB -0.221 41.853 42.059 0.026 0.000 0.906 272 L HN 0.150 nan 8.230 nan 0.000 0.436 273 L N 1.102 122.203 121.223 -0.203 0.000 2.727 273 L HA 0.130 4.469 4.340 -0.001 0.000 0.237 273 L C -0.010 176.896 176.870 0.060 0.000 1.370 273 L CA -0.193 54.345 54.840 -0.503 0.000 1.248 273 L CB -0.338 41.376 42.059 -0.575 0.000 1.556 273 L HN 0.174 nan 8.230 nan 0.000 0.420 274 Q N -0.180 119.802 119.800 0.302 0.000 2.398 274 Q HA 0.198 4.537 4.340 -0.001 0.000 0.251 274 Q C 0.671 176.913 176.000 0.404 0.000 0.999 274 Q CA -0.204 55.777 55.803 0.296 0.000 0.874 274 Q CB 1.736 30.586 28.738 0.187 0.000 1.215 274 Q HN 0.224 nan 8.270 nan 0.000 0.470 275 V N 2.920 123.034 119.914 0.333 0.000 2.332 275 V HA -0.210 3.910 4.120 -0.001 0.000 0.248 275 V C 0.520 176.655 176.094 0.068 0.000 1.055 275 V CA 2.035 64.428 62.300 0.155 0.000 1.038 275 V CB -0.374 31.498 31.823 0.083 0.000 0.651 275 V HN 0.835 nan 8.190 nan 0.000 0.450 276 D N -0.805 119.647 120.400 0.087 0.000 2.295 276 D HA 0.157 4.796 4.640 -0.001 0.000 0.248 276 D C 0.630 176.979 176.300 0.082 0.000 1.154 276 D CA -0.254 53.781 54.000 0.059 0.000 0.857 276 D CB 1.287 42.119 40.800 0.053 0.000 1.117 276 D HN -0.020 nan 8.370 nan 0.000 0.468 277 L N 3.431 124.689 121.223 0.059 0.000 2.275 277 L HA -0.057 4.283 4.340 -0.001 0.000 0.215 277 L C 2.255 179.176 176.870 0.084 0.000 1.119 277 L CA 1.653 56.539 54.840 0.076 0.000 0.790 277 L CB -0.643 41.441 42.059 0.042 0.000 0.919 277 L HN 0.734 nan 8.230 nan 0.000 0.443 278 T N -5.334 109.261 114.554 0.068 0.000 3.085 278 T HA -0.050 4.299 4.350 -0.001 0.000 0.263 278 T C 1.608 176.360 174.700 0.087 0.000 1.127 278 T CA 0.759 62.898 62.100 0.066 0.000 1.103 278 T CB -0.036 68.860 68.868 0.048 0.000 0.921 278 T HN 0.122 nan 8.240 nan 0.000 0.510 279 K N 0.142 120.607 120.400 0.109 0.000 2.374 279 K HA 0.328 4.647 4.320 -0.001 0.000 0.202 279 K C 0.731 177.445 176.600 0.191 0.000 1.040 279 K CA -0.266 56.102 56.287 0.135 0.000 1.085 279 K CB 0.618 33.184 32.500 0.109 0.000 0.873 279 K HN 0.235 nan 8.250 nan 0.000 0.539 280 R N 1.046 121.664 120.500 0.196 0.000 2.347 280 R HA 0.112 4.452 4.340 -0.001 0.000 0.304 280 R C -0.781 175.701 176.300 0.303 0.000 1.072 280 R CA -0.408 55.839 56.100 0.245 0.000 0.980 280 R CB 0.197 30.655 30.300 0.264 0.000 0.986 280 R HN -0.172 nan 8.270 nan 0.000 0.448 281 F N 2.930 122.893 119.950 0.022 0.000 2.602 281 F HA 0.149 4.675 4.527 -0.001 0.000 0.367 281 F C 1.735 177.376 175.800 -0.266 0.000 1.126 281 F CA 1.404 59.353 58.000 -0.085 0.000 1.321 281 F CB 0.992 39.952 39.000 -0.067 0.000 1.094 281 F HN 0.898 nan 8.300 nan 0.000 0.594 282 G N 2.815 111.372 108.800 -0.404 0.000 2.241 282 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.244 282 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.244 282 G C 0.796 175.539 174.900 -0.262 0.000 0.998 282 G CA 0.425 44.994 45.100 -0.885 0.000 0.621 282 G HN 0.689 nan 8.290 nan 0.000 0.519 283 N N -0.159 118.514 118.700 -0.044 0.000 2.197 283 N HA 0.434 5.173 4.740 -0.001 0.000 0.228 283 N C 0.625 176.155 175.510 0.033 0.000 1.212 283 N CA -0.122 52.975 53.050 0.077 0.000 0.883 283 N CB 0.154 38.735 38.487 0.158 0.000 1.107 283 N HN 0.476 nan 8.380 nan 0.000 0.519 284 L N -0.403 120.804 121.223 -0.026 0.000 2.299 284 L HA 0.390 4.730 4.340 -0.001 0.000 0.268 284 L C 1.664 178.503 176.870 -0.053 0.000 1.012 284 L CA -0.968 53.856 54.840 -0.027 0.000 0.816 284 L CB 0.552 42.590 42.059 -0.034 0.000 1.355 284 L HN -0.076 nan 8.230 nan 0.000 0.457 285 K N 1.107 121.481 120.400 -0.043 0.000 2.089 285 K HA -0.214 4.105 4.320 -0.001 0.000 0.210 285 K C 1.117 177.677 176.600 -0.068 0.000 1.048 285 K CA 2.292 58.553 56.287 -0.043 0.000 0.926 285 K CB -0.185 32.295 32.500 -0.033 0.000 0.714 285 K HN 0.603 nan 8.250 nan 0.000 0.448 286 N N -0.298 118.339 118.700 -0.105 0.000 2.398 286 N HA 0.056 4.796 4.740 -0.001 0.000 0.188 286 N C 0.824 176.235 175.510 -0.166 0.000 1.122 286 N CA 0.431 53.403 53.050 -0.131 0.000 0.866 286 N CB 0.538 38.932 38.487 -0.154 0.000 0.970 286 N HN 0.463 nan 8.380 nan 0.000 0.462 287 G N 0.589 109.291 108.800 -0.164 0.000 2.583 287 G HA2 -0.387 3.572 3.960 -0.001 0.000 0.292 287 G HA3 -0.387 3.572 3.960 -0.001 0.000 0.292 287 G C 0.849 175.575 174.900 -0.290 0.000 1.203 287 G CA 0.243 45.245 45.100 -0.163 0.000 0.987 287 G HN 0.201 nan 8.290 nan 0.000 0.554 288 V N 1.738 121.498 119.914 -0.256 0.000 2.809 288 V HA -0.052 4.067 4.120 -0.001 0.000 0.256 288 V C 2.498 178.364 176.094 -0.380 0.000 1.080 288 V CA 2.657 64.728 62.300 -0.381 0.000 1.102 288 V CB -0.648 31.055 31.823 -0.201 0.000 0.705 288 V HN 0.617 nan 8.190 nan 0.000 0.475 289 N N 0.751 119.271 118.700 -0.301 0.000 2.381 289 N HA -0.125 4.615 4.740 -0.001 0.000 0.182 289 N C 1.352 176.702 175.510 -0.268 0.000 1.025 289 N CA 1.478 54.366 53.050 -0.269 0.000 0.888 289 N CB -0.349 38.020 38.487 -0.197 0.000 0.965 289 N HN 0.543 nan 8.380 nan 0.000 0.438 290 D N 0.531 120.692 120.400 -0.399 0.000 2.178 290 D HA -0.025 4.614 4.640 -0.001 0.000 0.202 290 D C 2.005 178.071 176.300 -0.390 0.000 0.974 290 D CA 0.492 54.115 54.000 -0.628 0.000 0.841 290 D CB 0.048 40.111 40.800 -1.229 0.000 0.953 290 D HN 0.338 nan 8.370 nan 0.000 0.478 291 I N 0.541 120.966 120.570 -0.242 0.000 2.235 291 I HA -0.158 4.012 4.170 -0.001 0.000 0.241 291 I C 2.255 178.449 176.117 0.128 0.000 1.085 291 I CA 0.737 62.083 61.300 0.077 0.000 1.378 291 I CB -0.057 37.869 38.000 -0.123 0.000 1.076 291 I HN -0.157 nan 8.210 nan 0.000 0.415 292 K N 0.780 121.075 120.400 -0.176 0.000 2.103 292 K HA -0.137 4.183 4.320 -0.001 0.000 0.207 292 K C 1.284 178.006 176.600 0.202 0.000 1.048 292 K CA 1.226 57.382 56.287 -0.218 0.000 0.930 292 K CB -0.180 31.903 32.500 -0.695 0.000 0.716 292 K HN 0.293 nan 8.250 nan 0.000 0.444 293 N N 0.231 119.012 118.700 0.134 0.000 2.322 293 N HA -0.067 4.672 4.740 -0.001 0.000 0.194 293 N C 0.075 175.745 175.510 0.268 0.000 1.126 293 N CA 0.194 53.351 53.050 0.178 0.000 0.845 293 N CB 0.011 38.529 38.487 0.053 0.000 0.976 293 N HN 0.250 nan 8.380 nan 0.000 0.475 294 H N 1.729 121.004 119.070 0.341 0.000 2.771 294 H HA 0.039 4.595 4.556 -0.001 0.000 0.364 294 H C 0.883 176.408 175.328 0.329 0.000 1.133 294 H CA 0.769 57.045 56.048 0.381 0.000 1.423 294 H CB 1.221 31.292 29.762 0.514 0.000 1.425 294 H HN -0.039 nan 8.280 nan 0.000 0.606 295 K N 2.692 123.062 120.400 -0.050 0.000 2.113 295 K HA -0.226 4.094 4.320 -0.001 0.000 0.208 295 K C 2.003 178.750 176.600 0.245 0.000 1.047 295 K CA 1.703 58.031 56.287 0.069 0.000 0.928 295 K CB -0.138 32.331 32.500 -0.052 0.000 0.716 295 K HN 0.592 nan 8.250 nan 0.000 0.446 296 W N 0.610 122.065 121.300 0.258 0.000 2.342 296 W HA -0.156 4.504 4.660 -0.001 0.000 0.297 296 W C 1.042 177.445 176.519 -0.193 0.000 1.213 296 W CA 1.335 58.655 57.345 -0.041 0.000 1.251 296 W CB -0.167 29.160 29.460 -0.221 0.000 1.136 296 W HN -0.049 nan 8.180 nan 0.000 0.526 297 F N 0.025 120.098 119.950 0.206 0.000 2.692 297 F HA 0.254 4.781 4.527 -0.001 0.000 0.303 297 F C 2.111 177.899 175.800 -0.019 0.000 1.114 297 F CA 0.463 58.473 58.000 0.017 0.000 1.361 297 F CB -1.080 38.109 39.000 0.316 0.000 1.063 297 F HN -0.082 nan 8.300 nan 0.000 0.550 298 A N 0.178 123.070 122.820 0.120 0.000 1.948 298 A HA -0.259 4.061 4.320 -0.001 0.000 0.220 298 A C 2.325 179.909 177.584 0.000 0.000 1.177 298 A CA 2.492 54.575 52.037 0.077 0.000 0.636 298 A CB -1.232 17.791 19.000 0.037 0.000 0.815 298 A HN 0.394 nan 8.150 nan 0.000 0.449 299 T N -3.492 111.011 114.554 -0.085 0.000 3.113 299 T HA 0.099 4.449 4.350 -0.001 0.000 0.256 299 T C 0.684 175.287 174.700 -0.163 0.000 1.131 299 T CA 0.813 62.841 62.100 -0.119 0.000 1.074 299 T CB -0.570 68.204 68.868 -0.157 0.000 0.944 299 T HN 0.228 nan 8.240 nan 0.000 0.516 300 T N 3.697 118.118 114.554 -0.221 0.000 2.779 300 T HA 0.172 4.522 4.350 -0.001 0.000 0.296 300 T C -0.352 174.084 174.700 -0.441 0.000 0.938 300 T CA -0.319 61.533 62.100 -0.413 0.000 1.119 300 T CB 0.697 69.157 68.868 -0.681 0.000 0.891 300 T HN 0.206 nan 8.240 nan 0.000 0.526 301 D N 2.493 122.716 120.400 -0.296 0.000 2.441 301 D HA 0.126 4.766 4.640 -0.001 0.000 0.221 301 D C 0.265 176.505 176.300 -0.100 0.000 1.156 301 D CA -0.673 53.245 54.000 -0.135 0.000 0.896 301 D CB 0.319 41.090 40.800 -0.049 0.000 1.028 301 D HN 0.613 nan 8.370 nan 0.000 0.509 302 W N 2.884 124.207 121.300 0.038 0.000 2.402 302 W HA -0.083 4.577 4.660 -0.001 0.000 0.286 302 W C 1.928 178.491 176.519 0.074 0.000 1.221 302 W CA -0.182 57.189 57.345 0.043 0.000 1.257 302 W CB -0.152 29.311 29.460 0.005 0.000 1.120 302 W HN 0.419 nan 8.180 nan 0.000 0.551 303 I N 0.572 121.295 120.570 0.256 0.000 2.202 303 I HA -0.236 3.934 4.170 -0.001 0.000 0.242 303 I C 2.594 178.823 176.117 0.186 0.000 1.091 303 I CA 1.836 63.244 61.300 0.181 0.000 1.368 303 I CB -1.363 36.702 38.000 0.108 0.000 1.058 303 I HN -0.045 nan 8.210 nan 0.000 0.410 304 A N 0.328 123.226 122.820 0.130 0.000 1.933 304 A HA -0.158 4.162 4.320 -0.001 0.000 0.218 304 A C 2.383 180.059 177.584 0.153 0.000 1.175 304 A CA 1.528 53.628 52.037 0.105 0.000 0.628 304 A CB -0.920 18.119 19.000 0.063 0.000 0.814 304 A HN 0.400 nan 8.150 nan 0.000 0.444 305 I N -2.061 118.618 120.570 0.181 0.000 2.142 305 I HA -0.276 3.893 4.170 -0.001 0.000 0.240 305 I C 2.466 178.817 176.117 0.390 0.000 1.078 305 I CA 1.919 63.373 61.300 0.257 0.000 1.343 305 I CB -0.448 37.624 38.000 0.121 0.000 1.046 305 I HN 0.572 nan 8.210 nan 0.000 0.405 306 Y N 1.783 122.226 120.300 0.239 0.000 2.165 306 Y HA -0.297 4.253 4.550 -0.001 0.000 0.286 306 Y C 2.370 178.220 175.900 -0.083 0.000 1.155 306 Y CA 1.689 59.850 58.100 0.101 0.000 1.164 306 Y CB -0.170 38.270 38.460 -0.033 0.000 0.978 306 Y HN 0.217 nan 8.280 nan 0.000 0.513 307 Q N 0.312 120.072 119.800 -0.067 0.000 2.444 307 Q HA 0.063 4.402 4.340 -0.001 0.000 0.206 307 Q C -0.031 175.845 176.000 -0.207 0.000 0.948 307 Q CA 0.373 56.062 55.803 -0.191 0.000 0.946 307 Q CB 0.136 28.864 28.738 -0.016 0.000 1.027 307 Q HN 0.422 nan 8.270 nan 0.000 0.513 308 R N -0.314 120.087 120.500 -0.165 0.000 3.531 308 R HA -0.203 4.137 4.340 -0.001 0.000 0.280 308 R C 0.096 176.354 176.300 -0.071 0.000 1.130 308 R CA 0.656 56.563 56.100 -0.321 0.000 0.757 308 R CB -1.541 28.377 30.300 -0.636 0.000 1.218 308 R HN 0.179 nan 8.270 nan 0.000 0.454 309 K N 0.158 120.595 120.400 0.061 0.000 2.358 309 K HA 0.158 4.478 4.320 -0.001 0.000 0.197 309 K C 0.281 176.941 176.600 0.100 0.000 1.025 309 K CA 0.151 56.471 56.287 0.056 0.000 1.104 309 K CB 0.966 33.481 32.500 0.026 0.000 0.855 309 K HN -0.045 nan 8.250 nan 0.000 0.531 310 V N 2.039 122.084 119.914 0.217 0.000 2.509 310 V HA 0.101 4.220 4.120 -0.001 0.000 0.284 310 V C 0.332 176.475 176.094 0.081 0.000 1.047 310 V CA -0.770 61.617 62.300 0.145 0.000 0.952 310 V CB 1.467 33.416 31.823 0.210 0.000 0.988 310 V HN 0.151 nan 8.190 nan 0.000 0.469 311 E N 2.602 122.740 120.200 -0.104 0.000 2.366 311 E HA 0.355 4.705 4.350 -0.001 0.000 0.266 311 E C 0.168 176.448 176.600 -0.534 0.000 1.015 311 E CA -0.198 56.075 56.400 -0.212 0.000 0.906 311 E CB 1.046 30.623 29.700 -0.206 0.000 0.979 311 E HN 0.846 nan 8.360 nan 0.000 0.443 312 A N 5.585 128.075 122.820 -0.550 0.000 2.407 312 A HA 0.187 4.507 4.320 -0.001 0.000 0.248 312 A C -1.362 175.751 177.584 -0.785 0.000 1.082 312 A CA -1.077 50.372 52.037 -0.980 0.000 0.785 312 A CB 0.135 18.846 19.000 -0.482 0.000 1.020 312 A HN 0.519 nan 8.150 nan 0.000 0.489 313 P HA 0.063 nan 4.420 nan 0.000 0.241 313 P C -0.345 176.736 177.300 -0.366 0.000 1.191 313 P CA 0.912 63.542 63.100 -0.783 0.000 0.771 313 P CB -0.033 30.827 31.700 -1.399 0.000 0.929 314 F N 0.267 119.957 119.950 -0.433 0.000 2.881 314 F HA 0.393 4.920 4.527 -0.001 0.000 0.348 314 F C -1.797 173.916 175.800 -0.144 0.000 1.240 314 F CA -1.194 56.688 58.000 -0.197 0.000 1.130 314 F CB 0.859 39.820 39.000 -0.066 0.000 1.417 314 F HN -0.433 nan 8.300 nan 0.000 0.585 315 I N 8.126 128.314 120.570 -0.637 0.000 2.307 315 I HA 0.420 4.589 4.170 -0.001 0.000 0.289 315 I C -2.036 173.602 176.117 -0.798 0.000 1.021 315 I CA -2.817 58.165 61.300 -0.530 0.000 1.224 315 I CB 0.770 38.601 38.000 -0.282 0.000 1.376 315 I HN 0.382 nan 8.210 nan 0.000 0.470 316 P HA 0.046 nan 4.420 nan 0.000 0.268 316 P C -0.617 176.601 177.300 -0.138 0.000 1.208 316 P CA -0.355 62.490 63.100 -0.424 0.000 0.777 316 P CB 0.353 32.034 31.700 -0.031 0.000 0.875 317 K N 2.459 122.852 120.400 -0.011 0.000 2.436 317 K HA 0.102 4.422 4.320 -0.001 0.000 0.282 317 K C -0.290 176.400 176.600 0.151 0.000 1.044 317 K CA 0.476 56.799 56.287 0.061 0.000 1.028 317 K CB -0.517 32.029 32.500 0.077 0.000 0.919 317 K HN 0.491 nan 8.250 nan 0.000 0.474 318 F N 2.988 122.932 119.950 -0.011 0.000 2.388 318 F HA 0.180 4.706 4.527 -0.001 0.000 0.358 318 F C 0.541 176.353 175.800 0.019 0.000 1.122 318 F CA -0.436 57.569 58.000 0.010 0.000 1.056 318 F CB 0.803 39.799 39.000 -0.007 0.000 1.155 318 F HN 0.366 nan 8.300 nan 0.000 0.461 319 K N 5.076 125.179 120.400 -0.495 0.000 2.593 319 K HA 0.473 4.792 4.320 -0.001 0.000 0.208 319 K C 0.138 176.350 176.600 -0.646 0.000 1.051 319 K CA 0.021 56.055 56.287 -0.422 0.000 1.111 319 K CB 0.618 33.009 32.500 -0.182 0.000 0.849 319 K HN 0.915 nan 8.250 nan 0.000 0.479 320 G N 2.676 110.586 108.800 -1.483 0.000 2.525 320 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.685 320 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.685 320 G C -3.217 171.327 174.900 -0.594 0.000 1.290 320 G CA -1.248 43.261 45.100 -0.984 0.000 0.915 320 G HN -0.021 nan 8.290 nan 0.000 0.548 321 P HA 0.485 nan 4.420 nan 0.000 0.285 321 P C 0.881 177.970 177.300 -0.351 0.000 1.259 321 P CA 1.300 64.389 63.100 -0.018 0.000 0.794 321 P CB 1.105 32.869 31.700 0.107 0.000 0.940 322 G N 1.995 110.484 108.800 -0.518 0.000 2.157 322 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.248 322 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.248 322 G C -0.028 174.762 174.900 -0.183 0.000 0.979 322 G CA 0.155 44.860 45.100 -0.659 0.000 0.650 322 G HN 0.703 nan 8.290 nan 0.000 0.529 323 D N 0.515 120.887 120.400 -0.047 0.000 2.350 323 D HA 0.539 5.179 4.640 -0.001 0.000 0.249 323 D C 1.407 177.835 176.300 0.213 0.000 1.119 323 D CA 0.837 54.857 54.000 0.034 0.000 0.886 323 D CB 0.830 41.602 40.800 -0.045 0.000 1.195 323 D HN 0.371 nan 8.370 nan 0.000 0.437 324 T N -0.745 113.933 114.554 0.207 0.000 3.339 324 T HA 0.117 4.466 4.350 -0.001 0.000 0.292 324 T C 1.233 176.137 174.700 0.341 0.000 1.012 324 T CA 0.138 62.452 62.100 0.357 0.000 0.937 324 T CB -0.471 68.527 68.868 0.216 0.000 1.164 324 T HN 0.244 nan 8.240 nan 0.000 0.509 325 S N 1.891 117.726 115.700 0.226 0.000 2.447 325 S HA -0.064 4.405 4.470 -0.001 0.000 0.233 325 S C 1.549 176.237 174.600 0.147 0.000 1.006 325 S CA 0.400 58.694 58.200 0.156 0.000 0.957 325 S CB -0.537 62.721 63.200 0.098 0.000 0.773 325 S HN 0.493 nan 8.310 nan 0.000 0.507 326 N N 0.724 119.521 118.700 0.162 0.000 2.449 326 N HA 0.288 5.028 4.740 -0.001 0.000 0.191 326 N C -0.961 174.417 175.510 -0.220 0.000 1.161 326 N CA 0.266 53.303 53.050 -0.021 0.000 0.863 326 N CB -0.091 38.379 38.487 -0.028 0.000 0.980 326 N HN 0.414 nan 8.380 nan 0.000 0.458 327 F N 0.242 120.268 119.950 0.128 0.000 2.546 327 F HA 0.297 4.824 4.527 -0.000 0.000 0.320 327 F C 0.720 176.585 175.800 0.109 0.000 1.076 327 F CA -1.179 56.913 58.000 0.155 0.000 0.928 327 F CB 1.259 40.394 39.000 0.224 0.000 1.189 327 F HN -0.246 nan 8.300 nan 0.000 0.465 328 D N 0.792 121.354 120.400 0.269 0.000 2.384 328 D HA 0.131 4.771 4.640 -0.001 0.000 0.244 328 D C -0.700 175.599 176.300 -0.002 0.000 1.251 328 D CA 0.123 54.150 54.000 0.045 0.000 0.961 328 D CB 0.544 41.271 40.800 -0.122 0.000 1.116 328 D HN 0.337 nan 8.370 nan 0.000 0.484 329 D N -0.209 120.097 120.400 -0.157 0.000 2.163 329 D HA 0.307 4.947 4.640 -0.001 0.000 0.248 329 D C -0.539 175.574 176.300 -0.311 0.000 1.035 329 D CA -0.140 53.807 54.000 -0.088 0.000 0.872 329 D CB 0.900 41.689 40.800 -0.018 0.000 1.183 329 D HN 0.231 nan 8.370 nan 0.000 0.445 330 Y N -0.136 120.191 120.300 0.045 0.000 2.499 330 Y HA 0.183 4.732 4.550 -0.001 0.000 0.347 330 Y C 0.647 176.560 175.900 0.022 0.000 0.987 330 Y CA -1.101 57.018 58.100 0.031 0.000 1.044 330 Y CB 1.359 39.833 38.460 0.023 0.000 1.245 330 Y HN 0.240 nan 8.280 nan 0.000 0.461 331 E N 2.577 122.874 120.200 0.163 0.000 2.415 331 E HA 0.001 4.350 4.350 -0.001 0.000 0.260 331 E C -0.724 175.931 176.600 0.091 0.000 1.016 331 E CA -0.271 56.188 56.400 0.097 0.000 0.924 331 E CB 0.495 30.238 29.700 0.072 0.000 0.961 331 E HN 0.398 nan 8.360 nan 0.000 0.459 332 E N 3.678 123.919 120.200 0.069 0.000 2.338 332 E HA 0.164 4.513 4.350 -0.001 0.000 0.272 332 E C -0.679 175.943 176.600 0.037 0.000 1.029 332 E CA 0.037 56.468 56.400 0.052 0.000 0.872 332 E CB 1.370 31.097 29.700 0.045 0.000 1.015 332 E HN 0.441 nan 8.360 nan 0.000 0.417 333 E N 1.377 121.594 120.200 0.028 0.000 2.292 333 E HA 0.171 4.520 4.350 -0.001 0.000 0.272 333 E C -1.010 175.602 176.600 0.020 0.000 0.881 333 E CA -0.553 55.860 56.400 0.021 0.000 0.754 333 E CB 1.248 30.957 29.700 0.015 0.000 1.201 333 E HN 0.164 nan 8.360 nan 0.000 0.425 334 E N 2.630 122.843 120.200 0.021 0.000 2.392 334 E HA 0.091 4.441 4.350 -0.001 0.000 0.264 334 E C 0.090 176.705 176.600 0.026 0.000 1.024 334 E CA -0.103 56.312 56.400 0.025 0.000 0.903 334 E CB 0.663 30.377 29.700 0.024 0.000 0.963 334 E HN 0.392 nan 8.360 nan 0.000 0.432 335 I N 3.976 124.568 120.570 0.037 0.000 2.347 335 I HA 0.056 4.226 4.170 -0.001 0.000 0.294 335 I C 0.956 177.104 176.117 0.052 0.000 1.090 335 I CA 0.058 61.388 61.300 0.050 0.000 1.314 335 I CB -0.328 37.724 38.000 0.087 0.000 1.423 335 I HN 0.296 nan 8.210 nan 0.000 0.503 336 R N 5.968 126.492 120.500 0.039 0.000 2.460 336 R HA 0.808 5.148 4.340 -0.001 0.000 0.303 336 R C -1.258 175.067 176.300 0.041 0.000 0.968 336 R CA -0.593 55.529 56.100 0.037 0.000 0.889 336 R CB 1.684 31.999 30.300 0.025 0.000 1.123 336 R HN 0.243 nan 8.270 nan 0.000 0.455 340 N N 3.105 121.819 118.700 0.023 0.000 2.399 340 N HA 0.228 4.967 4.740 -0.001 0.000 0.295 340 N C -0.558 174.968 175.510 0.026 0.000 1.048 340 N CA -0.338 52.726 53.050 0.023 0.000 0.886 340 N CB 1.956 40.454 38.487 0.020 0.000 1.185 340 N HN 0.183 nan 8.380 nan 0.000 0.487 341 E N 1.674 121.892 120.200 0.031 0.000 2.415 341 E HA -0.031 4.319 4.350 -0.001 0.000 0.260 341 E C -0.840 175.780 176.600 0.033 0.000 1.016 341 E CA 0.142 56.563 56.400 0.035 0.000 0.924 341 E CB 0.417 30.143 29.700 0.044 0.000 0.961 341 E HN 0.145 nan 8.360 nan 0.000 0.459 342 K N 2.740 123.157 120.400 0.029 0.000 2.159 342 K HA 0.244 4.564 4.320 -0.001 0.000 0.266 342 K C -0.473 176.171 176.600 0.074 0.000 0.975 342 K CA -0.334 55.974 56.287 0.035 0.000 0.865 342 K CB 1.159 33.667 32.500 0.013 0.000 1.087 342 K HN 0.674 nan 8.250 nan 0.000 0.446 343 C N 2.308 121.666 119.300 0.096 0.000 4.268 343 C HA -0.144 4.316 4.460 -0.001 0.000 0.299 343 C C 1.834 176.943 174.990 0.198 0.000 1.429 343 C CA 0.605 59.719 59.018 0.160 0.000 2.018 343 C CB -2.376 25.555 27.740 0.318 0.000 1.277 343 C HN 1.096 nan 8.230 nan 0.000 0.767 344 G N 1.522 110.393 108.800 0.118 0.000 2.440 344 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.218 344 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.218 344 G C 1.407 176.361 174.900 0.090 0.000 1.154 344 G CA 1.154 46.322 45.100 0.113 0.000 0.767 344 G HN 0.873 nan 8.290 nan 0.000 0.552 345 K N 0.322 120.744 120.400 0.037 0.000 2.103 345 K HA 0.101 4.421 4.320 -0.001 0.000 0.204 345 K C 2.037 178.597 176.600 -0.067 0.000 1.052 345 K CA 1.413 57.697 56.287 -0.005 0.000 0.945 345 K CB -0.179 32.310 32.500 -0.019 0.000 0.722 345 K HN 0.209 nan 8.250 nan 0.000 0.443 346 E N 0.304 120.417 120.200 -0.145 0.000 2.204 346 E HA -0.080 4.269 4.350 -0.001 0.000 0.195 346 E C 0.341 176.565 176.600 -0.626 0.000 0.990 346 E CA 1.056 57.201 56.400 -0.424 0.000 0.821 346 E CB -0.025 29.304 29.700 -0.619 0.000 0.750 346 E HN 0.392 nan 8.360 nan 0.000 0.477 347 F N -0.988 118.957 119.950 -0.009 0.000 2.805 347 F HA 0.280 4.807 4.527 -0.001 0.000 0.317 347 F C 1.715 177.560 175.800 0.074 0.000 1.146 347 F CA -0.303 57.708 58.000 0.018 0.000 1.265 347 F CB 0.364 39.327 39.000 -0.061 0.000 0.992 347 F HN -0.121 nan 8.300 nan 0.000 0.511 348 S N 1.043 116.825 115.700 0.137 0.000 2.383 348 S HA -0.246 4.224 4.470 -0.001 0.000 0.229 348 S C 2.097 176.769 174.600 0.121 0.000 1.030 348 S CA 2.203 60.470 58.200 0.112 0.000 1.002 348 S CB -0.184 63.044 63.200 0.047 0.000 0.829 348 S HN 0.682 nan 8.310 nan 0.000 0.467 349 E N -0.951 119.314 120.200 0.108 0.000 2.435 349 E HA 0.050 4.399 4.350 -0.001 0.000 0.195 349 E C 0.746 177.414 176.600 0.113 0.000 1.029 349 E CA -0.274 56.169 56.400 0.072 0.000 0.865 349 E CB -0.264 29.445 29.700 0.015 0.000 0.833 349 E HN 0.555 nan 8.360 nan 0.000 0.510 350 F N 0.000 119.996 119.950 0.077 0.000 2.286 350 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 350 F CA 0.000 58.051 58.000 0.086 0.000 1.383 350 F CB 0.000 39.082 39.000 0.136 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574