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 3mlv_1_N DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGE VKQPGQSLKI ScKSSGYNFL DSWIGWVRQI PGKGLEWIGI DATA SEQUENCE IPDDSDAHYS PSFEGQVTMS VDKSISTAYL QLQASDTGKY FcTRLYLFEF DATA SEQUENCE DLWGQGTMIL VSSGTTKGPS VFPLAPSSXX XXXGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPKS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.637 176.600 0.062 0.000 1.382 1 E CA 0.000 56.424 56.400 0.041 0.000 0.976 1 E CB 0.000 29.720 29.700 0.033 0.000 0.812 2 V N 3.240 123.196 119.914 0.071 0.000 2.529 2 V HA 0.192 4.310 4.120 -0.003 0.000 0.292 2 V C 0.302 176.451 176.094 0.093 0.000 1.028 2 V CA 0.888 63.254 62.300 0.109 0.000 1.074 2 V CB 0.290 32.151 31.823 0.065 0.000 0.958 2 V HN 0.765 nan 8.190 nan 0.000 0.481 3 Q N 4.834 124.712 119.800 0.130 0.000 2.647 3 Q HA 0.648 4.986 4.340 -0.003 0.000 0.283 3 Q C -2.324 173.747 176.000 0.119 0.000 0.943 3 Q CA -1.019 54.847 55.803 0.104 0.000 0.813 3 Q CB 1.967 30.749 28.738 0.074 0.000 1.477 3 Q HN 0.544 nan 8.270 nan 0.000 0.393 4 L N 1.691 122.973 121.223 0.099 0.000 2.333 4 L HA 0.710 5.048 4.340 -0.003 0.000 0.280 4 L C -1.013 175.891 176.870 0.058 0.000 1.004 4 L CA -1.085 53.800 54.840 0.074 0.000 0.820 4 L CB 2.181 44.274 42.059 0.057 0.000 1.247 4 L HN 0.484 nan 8.230 nan 0.000 0.416 5 V N 2.863 122.793 119.914 0.028 0.000 2.407 5 V HA 0.367 4.485 4.120 -0.003 0.000 0.291 5 V C -0.130 175.973 176.094 0.015 0.000 1.018 5 V CA -0.685 61.632 62.300 0.027 0.000 0.842 5 V CB 1.712 33.544 31.823 0.015 0.000 0.996 5 V HN 0.733 nan 8.190 nan 0.000 0.426 6 E N 1.929 122.151 120.200 0.036 0.000 2.267 6 E HA 0.580 4.928 4.350 -0.003 0.000 0.258 6 E C -0.146 176.479 176.600 0.042 0.000 1.074 6 E CA -0.668 55.761 56.400 0.047 0.000 0.915 6 E CB 1.359 31.108 29.700 0.082 0.000 1.186 6 E HN 0.730 nan 8.360 nan 0.000 0.439 7 S N -0.316 115.415 115.700 0.052 0.000 2.632 7 S HA 0.420 4.888 4.470 -0.003 0.000 0.267 7 S C 0.556 175.178 174.600 0.038 0.000 1.276 7 S CA -0.825 57.399 58.200 0.040 0.000 0.998 7 S CB 0.958 64.185 63.200 0.045 0.000 0.953 7 S HN 0.628 nan 8.310 nan 0.000 0.547 8 G N -0.230 108.586 108.800 0.028 0.000 2.554 8 G HA2 0.453 4.411 3.960 -0.003 0.000 0.238 8 G HA3 0.453 4.411 3.960 -0.003 0.000 0.238 8 G C 0.443 175.358 174.900 0.024 0.000 1.259 8 G CA -0.331 44.782 45.100 0.022 0.000 0.843 8 G HN 0.942 nan 8.290 nan 0.000 0.582 9 G N -0.039 108.773 108.800 0.020 0.000 2.569 9 G HA2 0.535 4.493 3.960 -0.003 0.000 0.249 9 G HA3 0.535 4.493 3.960 -0.003 0.000 0.249 9 G C -0.188 174.726 174.900 0.023 0.000 1.216 9 G CA -0.377 44.738 45.100 0.026 0.000 0.845 9 G HN 0.721 nan 8.290 nan 0.000 0.568 10 E N -0.735 119.484 120.200 0.032 0.000 2.433 10 E HA 0.479 4.827 4.350 -0.003 0.000 0.278 10 E C -1.652 174.980 176.600 0.052 0.000 0.976 10 E CA -0.963 55.457 56.400 0.033 0.000 0.793 10 E CB 2.155 31.872 29.700 0.028 0.000 1.311 10 E HN 0.240 nan 8.360 nan 0.000 0.460 11 V N 1.624 121.575 119.914 0.062 0.000 2.417 11 V HA 0.404 4.522 4.120 -0.003 0.000 0.291 11 V C -0.293 175.860 176.094 0.097 0.000 1.024 11 V CA -0.826 61.535 62.300 0.103 0.000 0.861 11 V CB 1.153 33.057 31.823 0.135 0.000 0.985 11 V HN 0.502 nan 8.190 nan 0.000 0.436 12 K N 3.394 123.851 120.400 0.095 0.000 2.340 12 K HA 0.585 4.903 4.320 -0.003 0.000 0.244 12 K C -0.762 175.880 176.600 0.070 0.000 0.973 12 K CA -0.848 55.480 56.287 0.068 0.000 0.828 12 K CB 2.339 34.865 32.500 0.043 0.000 1.226 12 K HN 0.618 nan 8.250 nan 0.000 0.437 13 Q N 0.881 120.709 119.800 0.046 0.000 2.260 13 Q HA 0.418 4.755 4.340 -0.003 0.000 0.238 13 Q C -2.332 173.680 176.000 0.019 0.000 0.948 13 Q CA -2.171 53.649 55.803 0.029 0.000 0.895 13 Q CB -0.015 28.733 28.738 0.016 0.000 1.218 13 Q HN 0.206 nan 8.270 nan 0.000 0.470 14 P HA 0.142 nan 4.420 nan 0.000 0.271 14 P C 0.606 177.907 177.300 0.001 0.000 1.218 14 P CA 0.789 63.893 63.100 0.007 0.000 0.780 14 P CB 0.553 32.253 31.700 0.000 0.000 0.901 15 G N 0.921 109.721 108.800 0.000 0.000 2.308 15 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.221 15 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.221 15 G C 0.165 175.062 174.900 -0.005 0.000 1.032 15 G CA -0.353 44.745 45.100 -0.004 0.000 0.623 15 G HN 0.562 nan 8.290 nan 0.000 0.506 16 Q N 1.186 120.985 119.800 -0.002 0.000 2.382 16 Q HA 0.552 4.890 4.340 -0.003 0.000 0.229 16 Q C 0.878 176.871 176.000 -0.011 0.000 1.006 16 Q CA 0.324 56.124 55.803 -0.004 0.000 0.916 16 Q CB 1.038 29.778 28.738 0.002 0.000 1.235 16 Q HN 0.658 nan 8.270 nan 0.000 0.512 17 S N 0.366 116.056 115.700 -0.017 0.000 2.707 17 S HA 0.751 5.219 4.470 -0.003 0.000 0.276 17 S C -0.824 173.756 174.600 -0.034 0.000 1.179 17 S CA -0.805 57.378 58.200 -0.029 0.000 0.992 17 S CB 1.128 64.309 63.200 -0.032 0.000 1.030 17 S HN 0.449 nan 8.310 nan 0.000 0.554 18 L N -0.180 121.012 121.223 -0.051 0.000 2.592 18 L HA 0.631 4.969 4.340 -0.003 0.000 0.258 18 L C -1.476 175.345 176.870 -0.082 0.000 0.926 18 L CA -0.279 54.523 54.840 -0.062 0.000 0.885 18 L CB 1.886 43.898 42.059 -0.079 0.000 1.380 18 L HN 0.973 nan 8.230 nan 0.000 0.415 19 K N 5.656 126.020 120.400 -0.059 0.000 2.541 19 K HA 0.732 5.050 4.320 -0.003 0.000 0.250 19 K C -1.365 175.237 176.600 0.004 0.000 0.950 19 K CA -0.642 55.620 56.287 -0.041 0.000 0.805 19 K CB 1.423 33.906 32.500 -0.029 0.000 1.166 19 K HN 0.725 nan 8.250 nan 0.000 0.430 20 I N 0.136 120.695 120.570 -0.019 0.000 2.846 20 I HA 0.677 4.845 4.170 -0.003 0.000 0.307 20 I C -0.708 175.474 176.117 0.108 0.000 1.053 20 I CA -0.581 60.728 61.300 0.016 0.000 1.050 20 I CB 2.228 40.185 38.000 -0.073 0.000 1.239 20 I HN 0.629 nan 8.210 nan 0.000 0.439 21 S N 3.566 119.339 115.700 0.123 0.000 2.595 21 S HA 0.685 5.153 4.470 -0.003 0.000 0.281 21 S C -1.076 173.572 174.600 0.080 0.000 1.117 21 S CA -0.719 57.485 58.200 0.006 0.000 0.873 21 S CB 1.587 64.709 63.200 -0.129 0.000 1.108 21 S HN 1.035 nan 8.310 nan 0.000 0.477 22 c N 2.507 121.092 118.600 -0.024 0.000 2.571 22 c HA 0.677 5.244 4.570 -0.003 0.000 0.343 22 c C -0.647 173.367 174.090 -0.128 0.000 1.082 22 c CA -0.458 55.847 56.329 -0.040 0.000 1.339 22 c CB -0.189 42.263 42.510 -0.097 0.000 1.893 22 c HN 1.084 nan 8.230 nan 0.000 0.445 23 K N 4.394 124.723 120.400 -0.118 0.000 2.211 23 K HA 0.554 4.872 4.320 -0.003 0.000 0.275 23 K C -0.044 176.481 176.600 -0.124 0.000 1.024 23 K CA 0.059 56.246 56.287 -0.166 0.000 0.887 23 K CB 1.156 33.577 32.500 -0.131 0.000 1.084 23 K HN 0.721 nan 8.250 nan 0.000 0.463 24 S N 2.174 117.753 115.700 -0.202 0.000 2.617 24 S HA 0.580 5.048 4.470 -0.003 0.000 0.283 24 S C -1.124 173.393 174.600 -0.138 0.000 1.189 24 S CA -0.402 57.731 58.200 -0.112 0.000 1.036 24 S CB 0.794 63.914 63.200 -0.133 0.000 1.014 24 S HN 0.783 nan 8.310 nan 0.000 0.522 25 S N 1.235 116.906 115.700 -0.049 0.000 2.587 25 S HA 0.674 5.142 4.470 -0.003 0.000 0.269 25 S C 0.423 175.060 174.600 0.062 0.000 1.154 25 S CA -0.126 58.046 58.200 -0.047 0.000 0.824 25 S CB 0.668 63.855 63.200 -0.022 0.000 1.118 25 S HN 2.015 nan 8.310 nan 0.000 0.462 26 G N 0.033 108.862 108.800 0.048 0.000 2.179 26 G HA2 -0.162 3.796 3.960 -0.003 0.000 0.260 26 G HA3 -0.162 3.796 3.960 -0.003 0.000 0.260 26 G C -0.203 174.829 174.900 0.221 0.000 0.977 26 G CA 1.283 46.455 45.100 0.120 0.000 0.641 26 G HN 2.138 nan 8.290 nan 0.000 0.533 27 Y N -2.084 118.242 120.300 0.043 0.000 2.900 27 Y HA 0.707 5.255 4.550 -0.003 0.000 0.318 27 Y C -0.710 175.229 175.900 0.065 0.000 1.457 27 Y CA -1.334 56.797 58.100 0.052 0.000 1.082 27 Y CB 0.223 38.720 38.460 0.062 0.000 1.419 27 Y HN -0.080 nan 8.280 nan 0.000 0.459 28 N N 2.094 120.840 118.700 0.076 0.000 2.482 28 N HA 0.085 4.823 4.740 -0.003 0.000 0.242 28 N C 0.182 175.612 175.510 -0.133 0.000 1.100 28 N CA -0.172 52.856 53.050 -0.037 0.000 0.946 28 N CB 0.505 39.019 38.487 0.045 0.000 1.227 28 N HN 0.777 nan 8.380 nan 0.000 0.508 29 F N 2.872 122.530 119.950 -0.486 0.000 2.147 29 F HA -0.203 4.322 4.527 -0.004 0.000 0.301 29 F C 1.399 177.121 175.800 -0.130 0.000 1.084 29 F CA 1.541 59.291 58.000 -0.417 0.000 1.268 29 F CB 0.018 38.823 39.000 -0.325 0.000 1.009 29 F HN 0.393 nan 8.300 nan 0.000 0.486 30 L N -0.563 120.490 121.223 -0.283 0.000 2.240 30 L HA -0.094 4.244 4.340 -0.003 0.000 0.211 30 L C 1.595 178.282 176.870 -0.304 0.000 1.106 30 L CA 0.907 55.519 54.840 -0.379 0.000 0.793 30 L CB -0.762 41.187 42.059 -0.183 0.000 0.927 30 L HN -0.010 nan 8.230 nan 0.000 0.446 31 D N -0.388 119.915 120.400 -0.163 0.000 2.347 31 D HA 0.034 4.672 4.640 -0.003 0.000 0.213 31 D C 0.437 176.645 176.300 -0.153 0.000 0.985 31 D CA 0.494 54.411 54.000 -0.137 0.000 0.879 31 D CB 0.408 41.172 40.800 -0.060 0.000 0.919 31 D HN 0.121 nan 8.370 nan 0.000 0.526 32 S N 0.018 115.656 115.700 -0.103 0.000 2.500 32 S HA 0.309 4.777 4.470 -0.003 0.000 0.301 32 S C -0.571 173.974 174.600 -0.091 0.000 1.092 32 S CA -0.874 57.288 58.200 -0.064 0.000 1.030 32 S CB 1.298 64.515 63.200 0.029 0.000 1.031 32 S HN 0.086 nan 8.310 nan 0.000 0.483 33 W N 2.613 123.873 121.300 -0.067 0.000 2.209 33 W HA 0.222 4.880 4.660 -0.003 0.000 0.344 33 W C 0.084 176.611 176.519 0.014 0.000 1.285 33 W CA -0.136 57.196 57.345 -0.021 0.000 1.267 33 W CB 0.254 29.717 29.460 0.005 0.000 1.167 33 W HN 0.295 nan 8.180 nan 0.000 0.574 34 I N 2.773 123.519 120.570 0.294 0.000 2.404 34 I HA 0.453 4.621 4.170 -0.003 0.000 0.293 34 I C 0.621 176.858 176.117 0.200 0.000 0.992 34 I CA -0.575 60.824 61.300 0.165 0.000 1.149 34 I CB 0.765 38.813 38.000 0.080 0.000 1.315 34 I HN 0.502 nan 8.210 nan 0.000 0.446 35 G N 4.803 113.637 108.800 0.056 0.000 2.453 35 G HA2 0.586 4.544 3.960 -0.003 0.000 0.323 35 G HA3 0.586 4.544 3.960 -0.003 0.000 0.323 35 G C -2.117 172.590 174.900 -0.322 0.000 1.198 35 G CA -0.398 44.718 45.100 0.027 0.000 0.959 35 G HN 0.499 nan 8.290 nan 0.000 0.482 36 W N 0.792 122.054 121.300 -0.063 0.000 2.587 36 W HA 0.588 5.246 4.660 -0.003 0.000 0.324 36 W C -0.547 175.927 176.519 -0.077 0.000 1.040 36 W CA -0.633 56.669 57.345 -0.072 0.000 1.222 36 W CB 2.522 31.922 29.460 -0.100 0.000 1.381 36 W HN 0.309 nan 8.180 nan 0.000 0.483 37 V N 3.470 123.539 119.914 0.259 0.000 2.735 37 V HA 0.554 4.672 4.120 -0.003 0.000 0.310 37 V C -0.383 175.852 176.094 0.234 0.000 1.061 37 V CA -1.398 61.051 62.300 0.247 0.000 0.913 37 V CB 1.947 33.963 31.823 0.322 0.000 1.005 37 V HN 0.520 nan 8.190 nan 0.000 0.428 38 R N 2.729 123.277 120.500 0.080 0.000 2.604 38 R HA 0.641 4.979 4.340 -0.003 0.000 0.287 38 R C -0.835 175.480 176.300 0.025 0.000 0.970 38 R CA -0.528 55.480 56.100 -0.153 0.000 0.946 38 R CB 1.546 31.660 30.300 -0.310 0.000 1.127 38 R HN 0.813 nan 8.270 nan 0.000 0.473 39 Q N 4.784 124.572 119.800 -0.021 0.000 2.294 39 Q HA 0.274 4.612 4.340 -0.003 0.000 0.264 39 Q C -1.293 174.716 176.000 0.016 0.000 0.992 39 Q CA -0.643 55.207 55.803 0.078 0.000 0.747 39 Q CB 1.340 30.215 28.738 0.228 0.000 1.262 39 Q HN 0.622 nan 8.270 nan 0.000 0.452 40 I N 5.551 126.139 120.570 0.030 0.000 2.575 40 I HA 0.188 4.356 4.170 -0.003 0.000 0.285 40 I C -1.966 174.184 176.117 0.054 0.000 1.085 40 I CA -1.925 59.396 61.300 0.036 0.000 1.403 40 I CB 0.842 38.870 38.000 0.047 0.000 1.409 40 I HN 0.517 nan 8.210 nan 0.000 0.557 41 P HA -0.072 nan 4.420 nan 0.000 0.252 41 P C 0.684 178.023 177.300 0.065 0.000 1.147 41 P CA 1.090 64.231 63.100 0.069 0.000 0.779 41 P CB -0.012 31.738 31.700 0.083 0.000 0.733 42 G N 2.019 110.857 108.800 0.062 0.000 2.159 42 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.256 42 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.256 42 G C 0.249 175.178 174.900 0.049 0.000 0.977 42 G CA -0.033 45.100 45.100 0.055 0.000 0.652 42 G HN 0.506 nan 8.290 nan 0.000 0.531 43 K N -0.101 120.331 120.400 0.053 0.000 2.312 43 K HA 0.698 5.016 4.320 -0.003 0.000 0.236 43 K C 1.020 177.652 176.600 0.053 0.000 1.079 43 K CA -0.313 56.004 56.287 0.051 0.000 0.900 43 K CB 0.754 33.286 32.500 0.053 0.000 1.297 43 K HN 0.281 nan 8.250 nan 0.000 0.498 44 G N 0.260 109.094 108.800 0.055 0.000 2.553 44 G HA2 0.396 4.354 3.960 -0.003 0.000 0.278 44 G HA3 0.396 4.354 3.960 -0.003 0.000 0.278 44 G C -0.368 174.579 174.900 0.078 0.000 1.349 44 G CA -0.755 44.378 45.100 0.056 0.000 1.037 44 G HN 0.288 nan 8.290 nan 0.000 0.508 45 L N 0.021 121.292 121.223 0.080 0.000 2.292 45 L HA 0.422 4.760 4.340 -0.003 0.000 0.284 45 L C 0.212 177.183 176.870 0.168 0.000 1.065 45 L CA -0.196 54.717 54.840 0.121 0.000 0.806 45 L CB 1.365 43.481 42.059 0.094 0.000 1.175 45 L HN 0.523 nan 8.230 nan 0.000 0.431 46 E N 2.494 122.821 120.200 0.211 0.000 2.191 46 E HA 0.153 4.501 4.350 -0.003 0.000 0.263 46 E C -1.515 175.295 176.600 0.349 0.000 0.881 46 E CA -0.841 55.724 56.400 0.274 0.000 0.757 46 E CB 1.452 31.316 29.700 0.274 0.000 1.147 46 E HN 0.450 nan 8.360 nan 0.000 0.414 47 W N 6.330 127.751 121.300 0.201 0.000 2.253 47 W HA 0.206 4.865 4.660 -0.003 0.000 0.322 47 W C -0.169 176.496 176.519 0.243 0.000 1.342 47 W CA -0.026 57.420 57.345 0.168 0.000 1.218 47 W CB 0.436 29.981 29.460 0.142 0.000 1.205 47 W HN 0.654 nan 8.180 nan 0.000 0.551 48 I N 4.112 124.345 120.570 -0.562 0.000 3.194 48 I HA 0.445 4.613 4.170 -0.003 0.000 0.271 48 I C 1.319 176.737 176.117 -1.164 0.000 1.150 48 I CA 0.592 61.391 61.300 -0.835 0.000 1.440 48 I CB -0.272 37.252 38.000 -0.794 0.000 1.276 48 I HN 0.533 nan 8.210 nan 0.000 0.457 49 G N 1.475 109.470 108.800 -1.341 0.000 2.316 49 G HA2 0.445 4.403 3.960 -0.003 0.000 0.296 49 G HA3 0.445 4.403 3.960 -0.003 0.000 0.296 49 G C -1.722 173.239 174.900 0.101 0.000 1.399 49 G CA -0.621 43.936 45.100 -0.906 0.000 0.833 49 G HN 0.170 nan 8.290 nan 0.000 0.565 50 I N -1.514 119.250 120.570 0.323 0.000 2.828 50 I HA 0.911 5.079 4.170 -0.003 0.000 0.302 50 I C -0.408 175.969 176.117 0.434 0.000 1.101 50 I CA -1.127 60.434 61.300 0.436 0.000 1.031 50 I CB 2.381 40.633 38.000 0.418 0.000 1.231 50 I HN 0.849 nan 8.210 nan 0.000 0.427 51 I N 3.330 124.244 120.570 0.573 0.000 4.425 51 I HA 0.576 4.744 4.170 -0.003 0.000 0.215 51 I C -2.466 173.791 176.117 0.233 0.000 0.887 51 I CA -1.534 60.043 61.300 0.460 0.000 1.645 51 I CB 2.423 40.551 38.000 0.214 0.000 1.175 51 I HN 0.427 nan 8.210 nan 0.000 0.375 52 P HA 0.203 nan 4.420 nan 0.000 0.328 52 P C 0.002 177.104 177.300 -0.330 0.000 1.148 52 P CA 0.168 62.987 63.100 -0.468 0.000 1.138 52 P CB 0.689 31.741 31.700 -1.079 0.000 1.381 53 D N 0.859 121.051 120.400 -0.347 0.000 2.144 53 D HA -0.159 4.479 4.640 -0.003 0.000 0.199 53 D C 0.689 176.898 176.300 -0.153 0.000 0.984 53 D CA 1.669 55.535 54.000 -0.223 0.000 0.834 53 D CB -0.030 40.635 40.800 -0.224 0.000 0.955 53 D HN 0.115 nan 8.370 nan 0.000 0.465 54 D N -2.587 117.709 120.400 -0.173 0.000 2.525 54 D HA 0.150 4.788 4.640 -0.003 0.000 0.231 54 D C 0.183 176.441 176.300 -0.069 0.000 1.216 54 D CA 0.105 54.045 54.000 -0.101 0.000 0.813 54 D CB 0.054 40.802 40.800 -0.086 0.000 1.108 54 D HN -0.061 nan 8.370 nan 0.000 0.524 55 S N -0.066 115.583 115.700 -0.085 0.000 3.382 55 S HA -0.200 4.268 4.470 -0.003 0.000 0.293 55 S C 0.022 174.631 174.600 0.015 0.000 1.262 55 S CA 0.817 59.007 58.200 -0.017 0.000 0.969 55 S CB -1.519 61.695 63.200 0.023 0.000 1.136 55 S HN 0.645 nan 8.310 nan 0.000 0.635 56 D N 1.335 121.727 120.400 -0.015 0.000 2.455 56 D HA 0.510 5.148 4.640 -0.003 0.000 0.241 56 D C -0.018 176.388 176.300 0.177 0.000 1.138 56 D CA 1.202 55.243 54.000 0.069 0.000 0.877 56 D CB 0.838 41.707 40.800 0.115 0.000 1.187 56 D HN 0.560 nan 8.370 nan 0.000 0.451 57 A N 4.317 127.180 122.820 0.072 0.000 2.520 57 A HA 0.515 4.832 4.320 -0.003 0.000 0.298 57 A C -1.273 176.208 177.584 -0.172 0.000 1.051 57 A CA -0.736 51.331 52.037 0.050 0.000 0.690 57 A CB 1.431 20.445 19.000 0.023 0.000 1.281 57 A HN 0.673 nan 8.150 nan 0.000 0.402 58 H N 0.999 120.152 119.070 0.138 0.000 2.589 58 H HA 0.504 5.058 4.556 -0.003 0.000 0.351 58 H C -1.602 173.790 175.328 0.106 0.000 1.074 58 H CA 0.012 56.202 56.048 0.237 0.000 1.203 58 H CB 1.511 31.436 29.762 0.272 0.000 1.558 58 H HN 0.633 nan 8.280 nan 0.000 0.522 59 Y N 0.153 120.567 120.300 0.190 0.000 2.487 59 Y HA 0.148 4.696 4.550 -0.003 0.000 0.337 59 Y C 0.976 176.800 175.900 -0.126 0.000 1.076 59 Y CA -0.671 57.361 58.100 -0.114 0.000 1.115 59 Y CB 1.653 40.094 38.460 -0.031 0.000 1.235 59 Y HN 0.498 nan 8.280 nan 0.000 0.468 60 S N 2.625 118.118 115.700 -0.344 0.000 2.560 60 S HA 0.064 4.532 4.470 -0.003 0.000 0.284 60 S C -1.725 173.002 174.600 0.212 0.000 1.327 60 S CA -0.962 57.308 58.200 0.117 0.000 1.055 60 S CB 0.552 63.874 63.200 0.203 0.000 0.868 60 S HN 0.468 nan 8.310 nan 0.000 0.506 61 P HA -0.036 nan 4.420 nan 0.000 0.221 61 P C 0.895 178.217 177.300 0.037 0.000 1.145 61 P CA 0.915 64.088 63.100 0.120 0.000 0.795 61 P CB -0.050 31.719 31.700 0.114 0.000 0.775 62 S N -2.836 112.855 115.700 -0.014 0.000 2.593 62 S HA 0.140 4.608 4.470 -0.003 0.000 0.217 62 S C 0.941 175.264 174.600 -0.461 0.000 0.966 62 S CA 0.370 58.425 58.200 -0.241 0.000 0.914 62 S CB -0.696 62.298 63.200 -0.344 0.000 0.776 62 S HN 0.084 nan 8.310 nan 0.000 0.523 63 F N 1.520 121.480 119.950 0.017 0.000 2.819 63 F HA 0.243 4.767 4.527 -0.004 0.000 0.325 63 F C 0.764 176.550 175.800 -0.023 0.000 1.041 63 F CA -0.810 57.197 58.000 0.010 0.000 1.184 63 F CB 0.073 39.081 39.000 0.013 0.000 1.019 63 F HN 0.168 nan 8.300 nan 0.000 0.590 64 E N 0.922 121.189 120.200 0.112 0.000 2.406 64 E HA 0.330 4.678 4.350 -0.003 0.000 0.258 64 E C 1.087 177.609 176.600 -0.130 0.000 1.043 64 E CA 0.863 57.183 56.400 -0.133 0.000 0.929 64 E CB 0.240 29.863 29.700 -0.128 0.000 0.969 64 E HN 0.456 nan 8.360 nan 0.000 0.462 65 G N 3.294 111.985 108.800 -0.182 0.000 2.179 65 G HA2 -0.335 3.623 3.960 -0.003 0.000 0.220 65 G HA3 -0.335 3.623 3.960 -0.003 0.000 0.220 65 G C 0.687 175.550 174.900 -0.060 0.000 0.990 65 G CA 0.340 45.370 45.100 -0.116 0.000 0.646 65 G HN 0.610 nan 8.290 nan 0.000 0.517 66 Q N -0.568 119.219 119.800 -0.021 0.000 2.245 66 Q HA 0.606 4.944 4.340 -0.003 0.000 0.236 66 Q C 0.035 176.055 176.000 0.034 0.000 0.842 66 Q CA 0.841 56.656 55.803 0.021 0.000 0.945 66 Q CB 1.064 29.838 28.738 0.060 0.000 1.122 66 Q HN 0.789 nan 8.270 nan 0.000 0.506 67 V N 0.197 120.126 119.914 0.024 0.000 3.077 67 V HA 0.428 4.546 4.120 -0.003 0.000 0.299 67 V C -1.668 174.444 176.094 0.029 0.000 1.276 67 V CA -0.347 61.957 62.300 0.007 0.000 0.993 67 V CB 2.525 34.361 31.823 0.022 0.000 1.076 67 V HN 0.108 nan 8.190 nan 0.000 0.434 68 T N 7.240 121.793 114.554 -0.000 0.000 2.815 68 T HA 0.544 4.892 4.350 -0.003 0.000 0.289 68 T C -0.308 174.418 174.700 0.043 0.000 1.000 68 T CA -0.316 61.826 62.100 0.071 0.000 0.958 68 T CB 1.150 70.023 68.868 0.009 0.000 0.944 68 T HN 0.608 nan 8.240 nan 0.000 0.442 69 M N 3.154 122.839 119.600 0.143 0.000 2.249 69 M HA 0.519 4.997 4.480 -0.003 0.000 0.351 69 M C 0.293 176.668 176.300 0.126 0.000 1.180 69 M CA -0.280 55.047 55.300 0.044 0.000 1.127 69 M CB 1.070 33.663 32.600 -0.011 0.000 1.546 69 M HN 0.743 nan 8.290 nan 0.000 0.461 70 S N 1.725 117.532 115.700 0.177 0.000 2.550 70 S HA 0.822 5.290 4.470 -0.003 0.000 0.270 70 S C -0.907 173.898 174.600 0.341 0.000 1.145 70 S CA -0.967 57.357 58.200 0.206 0.000 0.852 70 S CB 1.850 65.128 63.200 0.129 0.000 1.119 70 S HN 0.752 nan 8.310 nan 0.000 0.465 71 V N -0.994 119.102 119.914 0.304 0.000 2.962 71 V HA 0.809 4.927 4.120 -0.003 0.000 0.313 71 V C -1.613 174.686 176.094 0.341 0.000 1.099 71 V CA -0.629 61.904 62.300 0.390 0.000 0.971 71 V CB 2.024 34.070 31.823 0.371 0.000 1.028 71 V HN 1.026 nan 8.190 nan 0.000 0.430 72 D N 2.883 123.506 120.400 0.371 0.000 2.462 72 D HA 0.381 5.019 4.640 -0.003 0.000 0.249 72 D C 0.905 177.324 176.300 0.199 0.000 1.117 72 D CA -0.401 53.750 54.000 0.252 0.000 0.900 72 D CB 1.563 42.538 40.800 0.291 0.000 1.039 72 D HN 0.693 nan 8.370 nan 0.000 0.516 73 K N 0.794 121.333 120.400 0.232 0.000 2.074 73 K HA -0.168 4.150 4.320 -0.003 0.000 0.209 73 K C 1.834 178.508 176.600 0.122 0.000 1.048 73 K CA 1.556 58.012 56.287 0.281 0.000 0.926 73 K CB -0.118 32.486 32.500 0.174 0.000 0.713 73 K HN 0.410 nan 8.250 nan 0.000 0.444 74 S N 1.499 117.236 115.700 0.062 0.000 2.469 74 S HA -0.109 4.359 4.470 -0.003 0.000 0.238 74 S C 1.676 176.254 174.600 -0.038 0.000 0.998 74 S CA 1.091 59.300 58.200 0.015 0.000 0.957 74 S CB -0.633 62.577 63.200 0.017 0.000 0.764 74 S HN 0.513 nan 8.310 nan 0.000 0.514 75 I N -3.356 117.165 120.570 -0.083 0.000 3.817 75 I HA 0.464 4.632 4.170 -0.003 0.000 0.325 75 I C -0.138 175.766 176.117 -0.355 0.000 1.550 75 I CA -0.662 60.547 61.300 -0.152 0.000 1.100 75 I CB -0.101 37.852 38.000 -0.077 0.000 1.216 75 I HN 0.017 nan 8.210 nan 0.000 0.481 76 S N 1.366 116.695 115.700 -0.619 0.000 3.477 76 S HA -0.160 4.308 4.470 -0.003 0.000 0.371 76 S C 0.218 174.077 174.600 -1.235 0.000 0.965 76 S CA 1.253 58.602 58.200 -1.419 0.000 1.239 76 S CB -1.552 61.193 63.200 -0.758 0.000 0.918 76 S HN 0.793 nan 8.310 nan 0.000 0.498 77 T N 1.337 115.321 114.554 -0.950 0.000 2.928 77 T HA 0.687 5.035 4.350 -0.003 0.000 0.296 77 T C -0.040 174.523 174.700 -0.228 0.000 1.000 77 T CA 0.062 61.858 62.100 -0.507 0.000 0.989 77 T CB 1.840 70.461 68.868 -0.412 0.000 1.005 77 T HN 0.551 nan 8.240 nan 0.000 0.442 78 A N 2.980 125.734 122.820 -0.109 0.000 2.320 78 A HA 0.909 5.227 4.320 -0.003 0.000 0.334 78 A C -1.534 176.059 177.584 0.014 0.000 1.147 78 A CA -0.567 51.572 52.037 0.170 0.000 0.820 78 A CB 0.733 19.959 19.000 0.377 0.000 1.218 78 A HN 0.800 nan 8.150 nan 0.000 0.482 79 Y N -0.389 120.103 120.300 0.320 0.000 2.605 79 Y HA 0.688 5.236 4.550 -0.003 0.000 0.343 79 Y C -0.617 175.166 175.900 -0.196 0.000 1.036 79 Y CA -0.925 57.238 58.100 0.106 0.000 1.065 79 Y CB 2.184 40.659 38.460 0.025 0.000 1.288 79 Y HN 0.564 nan 8.280 nan 0.000 0.481 80 L N 2.649 123.692 121.223 -0.300 0.000 2.438 80 L HA 0.520 4.857 4.340 -0.003 0.000 0.270 80 L C -1.389 175.288 176.870 -0.321 0.000 0.972 80 L CA -0.650 53.829 54.840 -0.602 0.000 0.831 80 L CB 1.932 43.207 42.059 -1.308 0.000 1.273 80 L HN 0.786 nan 8.230 nan 0.000 0.405 81 Q N 4.775 124.441 119.800 -0.224 0.000 2.347 81 Q HA 0.848 5.186 4.340 -0.003 0.000 0.271 81 Q C -1.881 174.041 176.000 -0.130 0.000 1.064 81 Q CA -0.883 54.828 55.803 -0.153 0.000 0.800 81 Q CB 2.760 31.436 28.738 -0.103 0.000 1.304 81 Q HN 0.600 nan 8.270 nan 0.000 0.438 82 L N 1.386 122.607 121.223 -0.004 0.000 2.505 82 L HA 0.471 4.809 4.340 -0.003 0.000 0.259 82 L C -0.935 175.946 176.870 0.017 0.000 0.952 82 L CA -0.593 54.252 54.840 0.009 0.000 0.840 82 L CB 2.914 44.979 42.059 0.010 0.000 1.358 82 L HN 0.705 nan 8.230 nan 0.000 0.409 83 Q N 0.389 120.208 119.800 0.032 0.000 2.348 83 Q HA 0.503 4.841 4.340 -0.003 0.000 0.271 83 Q C 0.496 176.523 176.000 0.045 0.000 1.067 83 Q CA -0.328 55.494 55.803 0.030 0.000 0.839 83 Q CB 2.531 31.286 28.738 0.028 0.000 1.354 83 Q HN 0.828 nan 8.270 nan 0.000 0.447 84 A N 0.940 123.780 122.820 0.034 0.000 1.986 84 A HA -0.217 4.101 4.320 -0.003 0.000 0.220 84 A C 1.949 179.569 177.584 0.060 0.000 1.171 84 A CA 2.382 54.444 52.037 0.041 0.000 0.640 84 A CB -0.611 18.400 19.000 0.019 0.000 0.811 84 A HN 0.778 nan 8.150 nan 0.000 0.451 85 S N -0.207 115.525 115.700 0.054 0.000 2.474 85 S HA -0.104 4.364 4.470 -0.003 0.000 0.235 85 S C 0.805 175.473 174.600 0.112 0.000 0.997 85 S CA 1.063 59.301 58.200 0.064 0.000 0.949 85 S CB -0.363 62.859 63.200 0.037 0.000 0.766 85 S HN 0.520 nan 8.310 nan 0.000 0.517 86 D N 2.003 122.482 120.400 0.132 0.000 2.338 86 D HA 0.088 4.726 4.640 -0.003 0.000 0.239 86 D C 0.101 176.567 176.300 0.276 0.000 1.095 86 D CA 0.440 54.569 54.000 0.216 0.000 0.888 86 D CB -0.219 40.674 40.800 0.155 0.000 0.899 86 D HN 0.361 nan 8.370 nan 0.000 0.525 87 T N 0.156 114.827 114.554 0.195 0.000 2.913 87 T HA 0.529 4.877 4.350 -0.003 0.000 0.297 87 T C 0.643 175.437 174.700 0.156 0.000 1.029 87 T CA 0.032 62.245 62.100 0.188 0.000 1.104 87 T CB 1.642 70.590 68.868 0.133 0.000 0.964 87 T HN 0.287 nan 8.240 nan 0.000 0.532 88 G N 1.273 110.155 108.800 0.138 0.000 2.356 88 G HA2 0.297 4.255 3.960 -0.003 0.000 0.300 88 G HA3 0.297 4.255 3.960 -0.003 0.000 0.300 88 G C -1.682 173.192 174.900 -0.044 0.000 1.331 88 G CA -1.000 44.085 45.100 -0.026 0.000 0.905 88 G HN 0.713 nan 8.290 nan 0.000 0.587 89 K N -0.016 120.288 120.400 -0.161 0.000 2.235 89 K HA 0.655 4.973 4.320 -0.003 0.000 0.266 89 K C -1.386 175.001 176.600 -0.355 0.000 0.980 89 K CA -0.717 55.464 56.287 -0.177 0.000 0.849 89 K CB 0.810 33.198 32.500 -0.186 0.000 1.098 89 K HN 0.428 nan 8.250 nan 0.000 0.445 90 Y N 4.106 124.294 120.300 -0.187 0.000 2.342 90 Y HA 0.309 4.857 4.550 -0.003 0.000 0.338 90 Y C -0.714 175.123 175.900 -0.105 0.000 0.965 90 Y CA -0.495 57.587 58.100 -0.029 0.000 1.159 90 Y CB 0.777 39.298 38.460 0.101 0.000 1.157 90 Y HN 0.410 nan 8.280 nan 0.000 0.486 91 F N 3.035 123.175 119.950 0.316 0.000 2.420 91 F HA 0.459 4.984 4.527 -0.003 0.000 0.342 91 F C 0.615 176.401 175.800 -0.024 0.000 1.113 91 F CA -1.006 57.125 58.000 0.218 0.000 1.059 91 F CB 0.698 39.918 39.000 0.367 0.000 1.128 91 F HN 0.514 nan 8.300 nan 0.000 0.475 92 c N 1.169 119.628 118.600 -0.235 0.000 2.347 92 c HA 0.934 5.502 4.570 -0.003 0.000 0.366 92 c C 0.071 173.853 174.090 -0.514 0.000 1.241 92 c CA -0.442 55.353 56.329 -0.891 0.000 2.360 92 c CB 1.311 42.963 42.510 -1.430 0.000 2.290 92 c HN 0.959 nan 8.230 nan 0.000 0.587 93 T N 0.122 114.319 114.554 -0.595 0.000 3.087 93 T HA 0.374 4.721 4.350 -0.003 0.000 0.351 93 T C -1.382 173.175 174.700 -0.238 0.000 1.520 93 T CA -0.489 61.239 62.100 -0.620 0.000 1.111 93 T CB 1.007 68.985 68.868 -1.482 0.000 1.353 93 T HN 1.120 nan 8.240 nan 0.000 0.481 94 R N 3.984 124.402 120.500 -0.136 0.000 2.221 94 R HA 0.572 4.910 4.340 -0.003 0.000 0.327 94 R C -0.807 175.517 176.300 0.040 0.000 1.033 94 R CA -0.693 55.406 56.100 -0.001 0.000 0.887 94 R CB 0.614 30.852 30.300 -0.105 0.000 1.057 94 R HN 0.535 nan 8.270 nan 0.000 0.455 95 L N 5.788 127.024 121.223 0.021 0.000 2.315 95 L HA 0.214 4.551 4.340 -0.003 0.000 0.283 95 L C -1.243 175.538 176.870 -0.148 0.000 1.089 95 L CA -0.040 54.605 54.840 -0.325 0.000 0.833 95 L CB 0.390 42.195 42.059 -0.423 0.000 1.170 95 L HN 0.586 nan 8.230 nan 0.000 0.442 96 Y N 4.910 124.995 120.300 -0.359 0.000 2.387 96 Y HA 0.540 5.088 4.550 -0.004 0.000 0.330 96 Y C -0.838 174.796 175.900 -0.442 0.000 1.133 96 Y CA -0.898 56.943 58.100 -0.433 0.000 1.152 96 Y CB 1.647 39.733 38.460 -0.623 0.000 1.215 96 Y HN 0.581 nan 8.280 nan 0.000 0.466 97 L N 6.817 127.503 121.223 -0.895 0.000 2.272 97 L HA 0.452 4.790 4.340 -0.003 0.000 0.284 97 L C -1.775 174.712 176.870 -0.639 0.000 1.045 97 L CA -0.239 54.270 54.840 -0.551 0.000 0.842 97 L CB -0.625 41.211 42.059 -0.371 0.000 1.224 97 L HN 0.486 nan 8.230 nan 0.000 0.430 98 F N 3.753 123.642 119.950 -0.101 0.000 2.468 98 F HA 0.187 4.713 4.527 -0.002 0.000 0.356 98 F C 1.266 177.050 175.800 -0.026 0.000 1.167 98 F CA 0.048 58.070 58.000 0.036 0.000 1.135 98 F CB 0.254 39.312 39.000 0.097 0.000 1.197 98 F HN 0.564 nan 8.300 nan 0.000 0.569 99 E N 2.866 123.113 120.200 0.079 0.000 2.335 99 E HA -0.009 4.339 4.350 -0.003 0.000 0.191 99 E C -0.391 176.257 176.600 0.080 0.000 1.150 99 E CA -0.150 56.277 56.400 0.044 0.000 1.001 99 E CB -0.165 29.530 29.700 -0.007 0.000 1.127 99 E HN 0.410 nan 8.360 nan 0.000 0.462 100 F N 2.278 122.314 119.950 0.143 0.000 2.556 100 F HA -0.015 4.510 4.527 -0.004 0.000 0.344 100 F C 1.495 177.401 175.800 0.177 0.000 1.255 100 F CA -0.220 57.797 58.000 0.029 0.000 1.091 100 F CB 0.195 39.119 39.000 -0.127 0.000 1.325 100 F HN 0.088 nan 8.300 nan 0.000 0.627 101 D N 2.122 122.643 120.400 0.202 0.000 2.346 101 D HA -0.020 4.618 4.640 -0.003 0.000 0.206 101 D C 0.237 176.644 176.300 0.177 0.000 1.001 101 D CA 0.536 54.654 54.000 0.197 0.000 0.871 101 D CB 0.463 41.298 40.800 0.058 0.000 0.943 101 D HN 0.377 nan 8.370 nan 0.000 0.518 102 L N 0.342 121.604 121.223 0.066 0.000 2.362 102 L HA 0.449 4.787 4.340 -0.003 0.000 0.275 102 L C -1.720 175.135 176.870 -0.024 0.000 0.998 102 L CA -0.799 54.076 54.840 0.057 0.000 0.820 102 L CB 1.830 43.847 42.059 -0.070 0.000 1.270 102 L HN -0.119 nan 8.230 nan 0.000 0.415 103 W N 2.841 124.152 121.300 0.017 0.000 2.900 103 W HA 0.568 5.225 4.660 -0.004 0.000 0.336 103 W C 0.499 177.056 176.519 0.063 0.000 1.064 103 W CA -0.431 56.927 57.345 0.021 0.000 1.237 103 W CB 1.786 31.221 29.460 -0.040 0.000 1.391 103 W HN 0.557 nan 8.180 nan 0.000 0.468 104 G N 2.181 111.141 108.800 0.267 0.000 2.732 104 G HA2 0.125 4.083 3.960 -0.003 0.000 0.244 104 G HA3 0.125 4.083 3.960 -0.003 0.000 0.244 104 G C 0.812 175.933 174.900 0.369 0.000 1.226 104 G CA -0.273 44.966 45.100 0.232 0.000 0.860 104 G HN 0.567 nan 8.290 nan 0.000 0.583 105 Q N 0.204 120.154 119.800 0.249 0.000 2.444 105 Q HA 0.233 4.571 4.340 -0.003 0.000 0.206 105 Q C 0.859 176.979 176.000 0.199 0.000 0.948 105 Q CA 0.889 56.843 55.803 0.253 0.000 0.946 105 Q CB -0.406 28.415 28.738 0.139 0.000 1.027 105 Q HN 1.866 nan 8.270 nan 0.000 0.513 106 G N 0.432 109.278 108.800 0.076 0.000 2.705 106 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.686 106 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.686 106 G C -0.898 173.924 174.900 -0.130 0.000 1.285 106 G CA -0.232 44.666 45.100 -0.336 0.000 0.800 106 G HN 0.232 nan 8.290 nan 0.000 0.611 107 T N 2.092 116.595 114.554 -0.085 0.000 2.815 107 T HA 0.535 4.883 4.350 -0.003 0.000 0.289 107 T C 0.331 175.055 174.700 0.041 0.000 1.000 107 T CA -0.373 61.739 62.100 0.020 0.000 0.958 107 T CB 1.460 70.383 68.868 0.091 0.000 0.944 107 T HN 0.758 nan 8.240 nan 0.000 0.442 108 M N 5.033 124.648 119.600 0.024 0.000 2.146 108 M HA 0.383 4.861 4.480 -0.003 0.000 0.352 108 M C -1.155 175.204 176.300 0.097 0.000 1.343 108 M CA -0.655 54.675 55.300 0.048 0.000 1.115 108 M CB -0.095 32.519 32.600 0.024 0.000 1.657 108 M HN 0.398 nan 8.290 nan 0.000 0.471 109 I N 7.000 127.669 120.570 0.165 0.000 2.382 109 I HA 0.291 4.458 4.170 -0.003 0.000 0.285 109 I C -1.244 174.972 176.117 0.164 0.000 1.007 109 I CA -0.811 60.590 61.300 0.168 0.000 1.142 109 I CB 1.017 39.143 38.000 0.210 0.000 1.289 109 I HN 0.527 nan 8.210 nan 0.000 0.453 110 L N 9.016 130.320 121.223 0.135 0.000 2.276 110 L HA 0.516 4.854 4.340 -0.003 0.000 0.286 110 L C -0.662 176.301 176.870 0.156 0.000 1.024 110 L CA -0.419 54.515 54.840 0.157 0.000 0.826 110 L CB 1.418 43.577 42.059 0.167 0.000 1.211 110 L HN 0.228 nan 8.230 nan 0.000 0.422 111 V N 4.751 124.749 119.914 0.141 0.000 2.347 111 V HA 0.790 4.908 4.120 -0.003 0.000 0.280 111 V C -0.024 176.128 176.094 0.096 0.000 1.021 111 V CA -0.174 62.192 62.300 0.110 0.000 0.847 111 V CB 1.169 33.043 31.823 0.086 0.000 0.990 111 V HN 0.900 nan 8.190 nan 0.000 0.444 112 S N 2.806 118.557 115.700 0.085 0.000 2.543 112 S HA 0.289 4.756 4.470 -0.003 0.000 0.274 112 S C 0.741 175.312 174.600 -0.047 0.000 1.149 112 S CA 0.098 58.305 58.200 0.011 0.000 0.866 112 S CB 2.009 65.225 63.200 0.027 0.000 1.111 112 S HN 0.943 nan 8.310 nan 0.000 0.457 113 S N 2.361 117.998 115.700 -0.106 0.000 2.522 113 S HA 0.224 4.692 4.470 -0.003 0.000 0.227 113 S C 1.188 175.664 174.600 -0.207 0.000 0.986 113 S CA 0.272 58.403 58.200 -0.114 0.000 0.929 113 S CB -0.946 62.197 63.200 -0.095 0.000 0.769 113 S HN 1.409 nan 8.310 nan 0.000 0.529 114 G N 1.877 110.425 108.800 -0.421 0.000 2.224 114 G HA2 0.344 4.302 3.960 -0.003 0.000 0.239 114 G HA3 0.344 4.302 3.960 -0.003 0.000 0.239 114 G C -0.165 174.464 174.900 -0.452 0.000 1.240 114 G CA -0.050 44.616 45.100 -0.725 0.000 0.896 114 G HN 0.357 nan 8.290 nan 0.000 0.496 115 T N 1.542 115.956 114.554 -0.233 0.000 2.922 115 T HA 0.403 4.751 4.350 -0.003 0.000 0.285 115 T C 0.718 175.501 174.700 0.137 0.000 1.005 115 T CA -0.332 61.759 62.100 -0.014 0.000 1.061 115 T CB 1.393 70.260 68.868 -0.002 0.000 1.007 115 T HN 0.431 nan 8.240 nan 0.000 0.502 116 T N 3.543 118.246 114.554 0.247 0.000 2.870 116 T HA 0.371 4.718 4.350 -0.003 0.000 0.300 116 T C 0.008 174.864 174.700 0.260 0.000 0.989 116 T CA -0.017 62.294 62.100 0.351 0.000 1.139 116 T CB 0.029 69.052 68.868 0.258 0.000 0.920 116 T HN 0.560 nan 8.240 nan 0.000 0.537 117 K N 2.010 122.591 120.400 0.302 0.000 2.583 117 K HA 0.467 4.785 4.320 -0.003 0.000 0.260 117 K C -0.186 176.417 176.600 0.006 0.000 0.931 117 K CA -0.722 55.660 56.287 0.158 0.000 0.849 117 K CB 1.401 33.971 32.500 0.117 0.000 1.347 117 K HN 0.737 nan 8.250 nan 0.000 0.425 118 G N 3.033 111.820 108.800 -0.022 0.000 2.599 118 G HA2 0.464 4.422 3.960 -0.003 0.000 0.264 118 G HA3 0.464 4.422 3.960 -0.003 0.000 0.264 118 G C -2.514 172.331 174.900 -0.093 0.000 1.200 118 G CA -0.966 44.042 45.100 -0.153 0.000 0.896 118 G HN 0.435 nan 8.290 nan 0.000 0.536 119 P HA 0.324 nan 4.420 nan 0.000 0.287 119 P C -0.593 176.654 177.300 -0.088 0.000 1.270 119 P CA -0.539 62.553 63.100 -0.013 0.000 0.844 119 P CB 1.813 33.499 31.700 -0.023 0.000 1.068 120 S N 0.412 116.051 115.700 -0.101 0.000 2.513 120 S HA 0.337 4.805 4.470 -0.003 0.000 0.276 120 S C 0.116 174.402 174.600 -0.523 0.000 1.254 120 S CA -0.496 57.505 58.200 -0.330 0.000 1.053 120 S CB 0.331 63.356 63.200 -0.292 0.000 0.958 120 S HN 0.189 nan 8.310 nan 0.000 0.491 121 V N 4.514 124.054 119.914 -0.624 0.000 2.398 121 V HA 0.540 4.658 4.120 -0.003 0.000 0.286 121 V C -0.927 174.771 176.094 -0.660 0.000 1.026 121 V CA -0.587 61.426 62.300 -0.479 0.000 0.868 121 V CB 0.544 32.209 31.823 -0.263 0.000 0.982 121 V HN 0.714 nan 8.190 nan 0.000 0.443 122 F N 5.582 125.543 119.950 0.018 0.000 2.520 122 F HA 0.620 5.145 4.527 -0.004 0.000 0.322 122 F C -2.209 173.617 175.800 0.042 0.000 1.103 122 F CA -2.839 55.178 58.000 0.028 0.000 0.926 122 F CB 2.131 41.150 39.000 0.031 0.000 1.154 122 F HN 0.289 nan 8.300 nan 0.000 0.453 123 P HA 0.205 nan 4.420 nan 0.000 0.275 123 P C -0.815 176.584 177.300 0.165 0.000 1.227 123 P CA -0.142 63.062 63.100 0.173 0.000 0.781 123 P CB 1.234 33.022 31.700 0.148 0.000 0.906 124 L N 2.422 123.740 121.223 0.159 0.000 2.353 124 L HA 0.387 4.725 4.340 -0.003 0.000 0.269 124 L C 0.972 177.897 176.870 0.091 0.000 1.085 124 L CA -0.876 54.036 54.840 0.119 0.000 0.938 124 L CB 0.339 42.471 42.059 0.123 0.000 1.312 124 L HN 0.380 nan 8.230 nan 0.000 0.429 125 A N 4.555 127.420 122.820 0.075 0.000 2.520 125 A HA 0.339 4.657 4.320 -0.003 0.000 0.245 125 A C -1.956 175.645 177.584 0.029 0.000 1.072 125 A CA -0.907 51.164 52.037 0.057 0.000 0.761 125 A CB -0.552 18.480 19.000 0.054 0.000 1.004 125 A HN 0.424 nan 8.150 nan 0.000 0.499 126 P HA -0.076 nan 4.420 nan 0.000 0.264 126 P C -0.385 176.910 177.300 -0.009 0.000 1.139 126 P CA 1.041 64.129 63.100 -0.019 0.000 0.754 126 P CB 0.142 31.834 31.700 -0.013 0.000 0.737 127 S N 1.542 117.231 115.700 -0.018 0.000 2.616 127 S HA 0.300 4.768 4.470 -0.003 0.000 0.276 127 S C -0.438 174.152 174.600 -0.015 0.000 1.159 127 S CA -0.576 57.618 58.200 -0.010 0.000 1.000 127 S CB 0.793 63.992 63.200 -0.002 0.000 1.117 127 S HN 0.498 nan 8.310 nan 0.000 0.464 135 T N -1.469 113.075 114.554 -0.016 0.000 2.565 135 T HA 0.839 5.187 4.350 -0.003 0.000 0.266 135 T C -0.652 174.031 174.700 -0.029 0.000 0.905 135 T CA 0.100 62.186 62.100 -0.023 0.000 1.122 135 T CB 1.437 70.287 68.868 -0.029 0.000 1.437 135 T HN 1.937 nan 8.240 nan 0.000 0.506 136 A N -0.406 122.386 122.820 -0.046 0.000 2.547 136 A HA 0.865 5.183 4.320 -0.003 0.000 0.297 136 A C -0.992 176.541 177.584 -0.084 0.000 1.056 136 A CA -0.544 51.460 52.037 -0.055 0.000 0.688 136 A CB 1.161 20.129 19.000 -0.052 0.000 1.282 136 A HN 1.477 nan 8.150 nan 0.000 0.400 137 A N 0.936 123.715 122.820 -0.070 0.000 2.324 137 A HA 0.889 5.207 4.320 -0.003 0.000 0.330 137 A C -0.605 176.925 177.584 -0.090 0.000 1.165 137 A CA -0.352 51.637 52.037 -0.080 0.000 0.813 137 A CB 0.608 19.591 19.000 -0.028 0.000 1.197 137 A HN 2.190 nan 8.150 nan 0.000 0.484 138 L N -0.619 120.524 121.223 -0.133 0.000 2.469 138 L HA 1.076 5.414 4.340 -0.003 0.000 0.256 138 L C -0.094 176.754 176.870 -0.036 0.000 1.006 138 L CA 0.073 54.855 54.840 -0.096 0.000 0.832 138 L CB 1.546 43.489 42.059 -0.193 0.000 1.421 138 L HN 1.350 nan 8.230 nan 0.000 0.410 139 G N -1.026 107.850 108.800 0.126 0.000 2.490 139 G HA2 0.539 4.497 3.960 -0.003 0.000 0.308 139 G HA3 0.539 4.497 3.960 -0.003 0.000 0.308 139 G C -1.948 173.181 174.900 0.381 0.000 1.286 139 G CA -0.387 44.908 45.100 0.325 0.000 0.825 139 G HN 0.814 nan 8.290 nan 0.000 0.479 140 c N -0.307 118.512 118.600 0.364 0.000 2.455 140 c HA 0.731 5.299 4.570 -0.003 0.000 0.320 140 c C -0.388 173.797 174.090 0.158 0.000 1.226 140 c CA -0.530 55.912 56.329 0.188 0.000 1.569 140 c CB 0.713 43.234 42.510 0.018 0.000 2.200 140 c HN 0.743 nan 8.230 nan 0.000 0.491 141 L N 5.179 126.493 121.223 0.152 0.000 2.265 141 L HA 0.614 4.952 4.340 -0.003 0.000 0.289 141 L C -0.533 176.415 176.870 0.130 0.000 1.033 141 L CA 0.215 55.156 54.840 0.169 0.000 0.814 141 L CB 1.013 43.207 42.059 0.225 0.000 1.203 141 L HN 0.490 nan 8.230 nan 0.000 0.423 142 V N 5.219 125.197 119.914 0.106 0.000 2.288 142 V HA 0.363 4.481 4.120 -0.003 0.000 0.266 142 V C 0.132 176.344 176.094 0.196 0.000 1.048 142 V CA -0.686 61.647 62.300 0.054 0.000 0.842 142 V CB 0.528 32.315 31.823 -0.060 0.000 1.064 142 V HN 0.681 nan 8.190 nan 0.000 0.472 143 K N 4.763 125.275 120.400 0.187 0.000 2.234 143 K HA 0.349 4.667 4.320 -0.003 0.000 0.277 143 K C 0.126 176.869 176.600 0.239 0.000 1.038 143 K CA -0.242 56.195 56.287 0.251 0.000 0.888 143 K CB 0.269 32.975 32.500 0.344 0.000 1.091 143 K HN 0.856 nan 8.250 nan 0.000 0.467 144 D N 2.380 122.910 120.400 0.216 0.000 3.003 144 D HA -0.278 4.360 4.640 -0.003 0.000 0.223 144 D C -0.756 175.617 176.300 0.122 0.000 1.204 144 D CA 1.196 55.250 54.000 0.091 0.000 0.828 144 D CB -2.118 38.707 40.800 0.041 0.000 0.918 144 D HN 0.499 nan 8.370 nan 0.000 0.401 145 Y N -1.374 118.957 120.300 0.053 0.000 2.458 145 Y HA 0.791 5.339 4.550 -0.004 0.000 0.322 145 Y C -0.187 175.845 175.900 0.220 0.000 1.259 145 Y CA -1.872 56.190 58.100 -0.063 0.000 1.302 145 Y CB 1.030 39.306 38.460 -0.307 0.000 1.314 145 Y HN 0.215 nan 8.280 nan 0.000 0.509 146 F N 2.273 122.272 119.950 0.082 0.000 2.639 146 F HA 0.509 5.034 4.527 -0.003 0.000 0.320 146 F C -3.002 173.031 175.800 0.388 0.000 1.128 146 F CA -2.072 56.072 58.000 0.241 0.000 1.037 146 F CB 2.108 41.166 39.000 0.097 0.000 1.288 146 F HN 0.374 nan 8.300 nan 0.000 0.463 147 P HA 0.264 nan 4.420 nan 0.000 0.321 147 P C -0.958 176.298 177.300 -0.072 0.000 1.304 147 P CA -0.265 62.415 63.100 -0.700 0.000 0.759 147 P CB 1.086 32.242 31.700 -0.907 0.000 1.385 148 E N 0.071 120.085 120.200 -0.312 0.000 2.392 148 E HA 0.211 4.559 4.350 -0.003 0.000 0.259 148 E C -1.685 174.842 176.600 -0.122 0.000 1.108 148 E CA -0.879 55.410 56.400 -0.186 0.000 0.916 148 E CB -0.324 29.142 29.700 -0.389 0.000 0.989 148 E HN 0.445 nan 8.360 nan 0.000 0.432 149 P HA 0.300 nan 4.420 nan 0.000 0.293 149 P C -0.875 176.415 177.300 -0.017 0.000 1.305 149 P CA -0.575 62.506 63.100 -0.031 0.000 0.874 149 P CB 1.101 32.760 31.700 -0.069 0.000 1.288 150 V N -3.264 116.591 119.914 -0.099 0.000 2.881 150 V HA 0.859 4.977 4.120 -0.003 0.000 0.316 150 V C -0.164 175.845 176.094 -0.143 0.000 1.070 150 V CA -0.645 61.553 62.300 -0.170 0.000 0.976 150 V CB 1.068 32.632 31.823 -0.432 0.000 1.038 150 V HN 0.803 nan 8.190 nan 0.000 0.446 151 T N 0.086 114.564 114.554 -0.126 0.000 2.856 151 T HA 0.817 5.165 4.350 -0.003 0.000 0.283 151 T C -0.701 173.923 174.700 -0.126 0.000 1.008 151 T CA -0.681 61.355 62.100 -0.106 0.000 0.997 151 T CB 1.481 70.299 68.868 -0.084 0.000 0.992 151 T HN 0.973 nan 8.240 nan 0.000 0.454 152 V N 2.859 122.703 119.914 -0.116 0.000 2.531 152 V HA 0.764 4.882 4.120 -0.003 0.000 0.301 152 V C 0.156 176.170 176.094 -0.134 0.000 1.034 152 V CA -0.751 61.452 62.300 -0.161 0.000 0.865 152 V CB 1.443 33.176 31.823 -0.151 0.000 0.995 152 V HN 1.281 nan 8.190 nan 0.000 0.424 153 S N 2.871 118.445 115.700 -0.210 0.000 2.709 153 S HA 0.846 5.314 4.470 -0.003 0.000 0.302 153 S C -1.694 172.748 174.600 -0.264 0.000 1.127 153 S CA -0.756 57.381 58.200 -0.105 0.000 0.905 153 S CB 2.061 65.226 63.200 -0.059 0.000 1.151 153 S HN 0.549 nan 8.310 nan 0.000 0.510 154 W N 0.641 121.952 121.300 0.019 0.000 2.839 154 W HA 0.522 5.180 4.660 -0.004 0.000 0.334 154 W C -0.282 176.256 176.519 0.033 0.000 1.064 154 W CA -0.289 57.081 57.345 0.043 0.000 1.236 154 W CB 1.194 30.698 29.460 0.074 0.000 1.405 154 W HN 0.844 nan 8.180 nan 0.000 0.478 155 N N 1.988 120.846 118.700 0.264 0.000 2.721 155 N HA -0.251 4.487 4.740 -0.003 0.000 0.249 155 N C 0.373 175.931 175.510 0.079 0.000 1.072 155 N CA 1.801 54.941 53.050 0.149 0.000 0.710 155 N CB -1.586 36.988 38.487 0.145 0.000 0.993 155 N HN 0.553 nan 8.380 nan 0.000 0.547 156 S N -3.740 111.986 115.700 0.043 0.000 3.084 156 S HA -0.181 4.287 4.470 -0.003 0.000 0.277 156 S C 1.277 175.892 174.600 0.026 0.000 1.295 156 S CA 1.913 60.121 58.200 0.014 0.000 1.170 156 S CB -1.415 61.789 63.200 0.006 0.000 1.412 156 S HN 1.680 nan 8.310 nan 0.000 0.669 157 G N -0.567 108.271 108.800 0.062 0.000 2.211 157 G HA2 0.031 3.989 3.960 -0.003 0.000 0.201 157 G HA3 0.031 3.989 3.960 -0.003 0.000 0.201 157 G C 0.861 175.802 174.900 0.068 0.000 0.997 157 G CA 0.948 46.086 45.100 0.063 0.000 0.652 157 G HN 1.515 nan 8.290 nan 0.000 0.500 158 A N -0.394 122.467 122.820 0.068 0.000 1.877 158 A HA 0.438 4.756 4.320 -0.003 0.000 0.216 158 A C 1.387 179.011 177.584 0.066 0.000 1.186 158 A CA 1.831 53.900 52.037 0.053 0.000 0.620 158 A CB -0.143 18.880 19.000 0.040 0.000 0.822 158 A HN 1.424 nan 8.150 nan 0.000 0.443 159 L N 0.976 122.263 121.223 0.107 0.000 2.255 159 L HA 0.450 4.788 4.340 -0.003 0.000 0.289 159 L C 0.845 177.786 176.870 0.120 0.000 1.046 159 L CA 0.968 55.872 54.840 0.106 0.000 0.816 159 L CB 1.183 43.324 42.059 0.137 0.000 1.197 159 L HN 0.299 nan 8.230 nan 0.000 0.427 160 T N -0.845 113.751 114.554 0.070 0.000 2.955 160 T HA 0.173 4.521 4.350 -0.003 0.000 0.251 160 T C 0.802 175.518 174.700 0.026 0.000 1.002 160 T CA 0.251 62.389 62.100 0.062 0.000 0.970 160 T CB -0.061 68.837 68.868 0.050 0.000 1.091 160 T HN 0.474 nan 8.240 nan 0.000 0.495 161 S N 0.948 116.655 115.700 0.012 0.000 2.448 161 S HA 0.500 4.968 4.470 -0.003 0.000 0.279 161 S C 1.350 175.932 174.600 -0.031 0.000 1.195 161 S CA 0.530 58.728 58.200 -0.004 0.000 1.051 161 S CB -0.260 62.941 63.200 0.001 0.000 0.948 161 S HN 1.133 nan 8.310 nan 0.000 0.493 162 G N 3.115 111.893 108.800 -0.038 0.000 2.184 162 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.206 162 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.206 162 G C -0.119 174.729 174.900 -0.087 0.000 0.995 162 G CA -0.075 44.986 45.100 -0.066 0.000 0.651 162 G HN 0.853 nan 8.290 nan 0.000 0.511 163 V N 1.147 121.023 119.914 -0.063 0.000 2.407 163 V HA 0.648 4.766 4.120 -0.003 0.000 0.278 163 V C 0.056 176.177 176.094 0.045 0.000 1.037 163 V CA -0.472 61.800 62.300 -0.047 0.000 0.900 163 V CB 1.482 33.301 31.823 -0.006 0.000 0.983 163 V HN 0.462 nan 8.190 nan 0.000 0.459 164 H N 2.327 121.359 119.070 -0.063 0.000 2.658 164 H HA 0.533 5.087 4.556 -0.003 0.000 0.337 164 H C -0.444 174.816 175.328 -0.113 0.000 1.009 164 H CA -0.181 55.777 56.048 -0.149 0.000 1.231 164 H CB 1.501 31.087 29.762 -0.295 0.000 1.508 164 H HN 0.645 nan 8.280 nan 0.000 0.517 165 T N 6.472 120.733 114.554 -0.488 0.000 2.743 165 T HA 0.238 4.586 4.350 -0.003 0.000 0.292 165 T C -0.205 174.213 174.700 -0.470 0.000 0.972 165 T CA -0.416 61.531 62.100 -0.254 0.000 0.967 165 T CB -0.180 68.632 68.868 -0.093 0.000 0.926 165 T HN 0.291 nan 8.240 nan 0.000 0.459 166 F N 4.698 124.577 119.950 -0.118 0.000 2.450 166 F HA 0.308 4.833 4.527 -0.004 0.000 0.339 166 F C -1.150 174.654 175.800 0.006 0.000 1.146 166 F CA -1.839 56.152 58.000 -0.015 0.000 1.267 166 F CB 0.106 39.170 39.000 0.108 0.000 1.178 166 F HN 0.371 nan 8.300 nan 0.000 0.585 167 P HA 0.155 nan 4.420 nan 0.000 0.272 167 P C -1.059 176.362 177.300 0.202 0.000 1.254 167 P CA -0.405 62.789 63.100 0.158 0.000 0.795 167 P CB 0.374 32.160 31.700 0.144 0.000 1.022 168 A N 0.106 123.031 122.820 0.175 0.000 2.279 168 A HA 0.559 4.877 4.320 -0.003 0.000 0.303 168 A C -0.065 177.653 177.584 0.223 0.000 1.108 168 A CA -0.525 51.651 52.037 0.232 0.000 0.830 168 A CB 0.479 19.622 19.000 0.238 0.000 1.106 168 A HN 0.401 nan 8.150 nan 0.000 0.493 169 V N -0.133 119.919 119.914 0.230 0.000 2.459 169 V HA 0.677 4.795 4.120 -0.003 0.000 0.295 169 V C -0.481 175.723 176.094 0.184 0.000 1.029 169 V CA -0.913 61.494 62.300 0.177 0.000 0.874 169 V CB 1.108 32.996 31.823 0.109 0.000 0.985 169 V HN 0.813 nan 8.190 nan 0.000 0.438 170 L N 4.668 125.968 121.223 0.128 0.000 2.278 170 L HA 0.487 4.825 4.340 -0.003 0.000 0.287 170 L C 0.300 177.124 176.870 -0.077 0.000 1.072 170 L CA 0.474 55.267 54.840 -0.077 0.000 0.819 170 L CB 0.782 42.778 42.059 -0.106 0.000 1.176 170 L HN 0.888 nan 8.230 nan 0.000 0.435 171 Q N 2.536 122.267 119.800 -0.116 0.000 2.260 171 Q HA 0.258 4.596 4.340 -0.003 0.000 0.238 171 Q C 1.203 177.149 176.000 -0.089 0.000 0.948 171 Q CA -0.369 55.391 55.803 -0.072 0.000 0.895 171 Q CB 1.358 30.064 28.738 -0.053 0.000 1.218 171 Q HN 0.775 nan 8.270 nan 0.000 0.470 172 S N 0.764 116.429 115.700 -0.059 0.000 2.392 172 S HA -0.238 4.229 4.470 -0.003 0.000 0.232 172 S C 1.930 176.482 174.600 -0.080 0.000 1.041 172 S CA 1.815 59.980 58.200 -0.059 0.000 1.026 172 S CB -0.365 62.811 63.200 -0.041 0.000 0.845 172 S HN 0.829 nan 8.310 nan 0.000 0.465 173 S N 0.778 116.429 115.700 -0.082 0.000 2.423 173 S HA -0.050 4.418 4.470 -0.003 0.000 0.238 173 S C 1.697 176.212 174.600 -0.142 0.000 1.028 173 S CA 1.423 59.566 58.200 -0.095 0.000 1.000 173 S CB -0.942 62.210 63.200 -0.081 0.000 0.797 173 S HN 1.115 nan 8.310 nan 0.000 0.487 174 G N 0.094 108.791 108.800 -0.173 0.000 2.157 174 G HA2 -0.183 3.775 3.960 -0.003 0.000 0.239 174 G HA3 -0.183 3.775 3.960 -0.003 0.000 0.239 174 G C -0.176 174.525 174.900 -0.332 0.000 0.982 174 G CA 0.217 45.173 45.100 -0.241 0.000 0.650 174 G HN 0.595 nan 8.290 nan 0.000 0.527 175 L N -0.596 120.455 121.223 -0.287 0.000 2.333 175 L HA 0.723 5.061 4.340 -0.003 0.000 0.269 175 L C 0.145 176.799 176.870 -0.359 0.000 1.010 175 L CA -1.671 53.003 54.840 -0.277 0.000 0.818 175 L CB 1.323 43.304 42.059 -0.131 0.000 1.306 175 L HN 0.074 nan 8.230 nan 0.000 0.430 176 Y N -0.176 119.939 120.300 -0.308 0.000 2.320 176 Y HA 0.493 5.041 4.550 -0.004 0.000 0.324 176 Y C 0.281 175.957 175.900 -0.373 0.000 1.190 176 Y CA -0.293 57.530 58.100 -0.462 0.000 1.215 176 Y CB 1.796 39.729 38.460 -0.878 0.000 1.221 176 Y HN 0.417 nan 8.280 nan 0.000 0.486 177 S N 3.080 118.889 115.700 0.182 0.000 2.575 177 S HA 0.672 5.139 4.470 -0.003 0.000 0.278 177 S C -1.481 173.328 174.600 0.349 0.000 1.139 177 S CA -0.797 57.613 58.200 0.350 0.000 0.954 177 S CB 1.178 64.498 63.200 0.200 0.000 1.054 177 S HN 0.514 nan 8.310 nan 0.000 0.483 178 L N -0.074 121.366 121.223 0.362 0.000 2.283 178 L HA 0.995 5.333 4.340 -0.003 0.000 0.259 178 L C -0.377 176.606 176.870 0.189 0.000 1.027 178 L CA -0.665 54.322 54.840 0.245 0.000 0.828 178 L CB 1.217 43.415 42.059 0.232 0.000 1.380 178 L HN 0.449 nan 8.230 nan 0.000 0.425 179 S N -0.328 115.495 115.700 0.205 0.000 2.542 179 S HA 0.775 5.243 4.470 -0.003 0.000 0.293 179 S C -0.854 173.941 174.600 0.326 0.000 1.089 179 S CA -0.646 57.682 58.200 0.213 0.000 0.961 179 S CB 1.658 64.944 63.200 0.143 0.000 1.062 179 S HN 0.865 nan 8.310 nan 0.000 0.483 180 S N 1.643 117.525 115.700 0.303 0.000 2.482 180 S HA 0.781 5.249 4.470 -0.003 0.000 0.303 180 S C -0.975 173.887 174.600 0.436 0.000 1.091 180 S CA -0.476 57.947 58.200 0.371 0.000 1.057 180 S CB 0.606 64.021 63.200 0.358 0.000 1.031 180 S HN 0.483 nan 8.310 nan 0.000 0.485 181 V N 4.166 124.292 119.914 0.353 0.000 2.769 181 V HA 0.691 4.809 4.120 -0.003 0.000 0.312 181 V C -0.824 175.257 176.094 -0.022 0.000 1.061 181 V CA -0.703 61.721 62.300 0.207 0.000 0.931 181 V CB 2.067 34.060 31.823 0.284 0.000 1.010 181 V HN 0.731 nan 8.190 nan 0.000 0.433 182 V N 1.847 121.630 119.914 -0.219 0.000 2.482 182 V HA 0.372 4.490 4.120 -0.003 0.000 0.295 182 V C -0.020 175.901 176.094 -0.289 0.000 1.026 182 V CA -0.452 61.611 62.300 -0.395 0.000 0.856 182 V CB 2.038 33.358 31.823 -0.838 0.000 1.001 182 V HN 0.958 nan 8.190 nan 0.000 0.424 183 T N 5.244 119.685 114.554 -0.188 0.000 2.761 183 T HA 0.550 4.897 4.350 -0.003 0.000 0.296 183 T C -0.058 174.549 174.700 -0.155 0.000 0.934 183 T CA -0.223 61.794 62.100 -0.138 0.000 1.091 183 T CB 1.013 69.833 68.868 -0.081 0.000 0.896 183 T HN 0.803 nan 8.240 nan 0.000 0.515 184 V N 1.566 121.384 119.914 -0.160 0.000 3.078 184 V HA 0.851 4.969 4.120 -0.003 0.000 0.311 184 V C -3.078 172.976 176.094 -0.068 0.000 1.138 184 V CA -3.218 59.006 62.300 -0.127 0.000 1.007 184 V CB 2.059 33.743 31.823 -0.232 0.000 1.045 184 V HN 0.476 nan 8.190 nan 0.000 0.432 185 P HA 0.346 nan 4.420 nan 0.000 0.278 185 P C 0.781 178.082 177.300 0.001 0.000 1.238 185 P CA -0.019 63.076 63.100 -0.008 0.000 0.794 185 P CB 1.376 33.080 31.700 0.006 0.000 0.955 186 S N 0.361 116.060 115.700 -0.001 0.000 2.402 186 S HA -0.140 4.328 4.470 -0.003 0.000 0.229 186 S C 1.642 176.255 174.600 0.021 0.000 1.021 186 S CA 1.373 59.576 58.200 0.005 0.000 0.974 186 S CB -1.450 61.750 63.200 0.000 0.000 0.800 186 S HN 0.449 nan 8.310 nan 0.000 0.484 187 S N 3.085 118.798 115.700 0.022 0.000 2.365 187 S HA -0.180 4.288 4.470 -0.003 0.000 0.221 187 S C 2.176 176.802 174.600 0.043 0.000 1.037 187 S CA 1.576 59.792 58.200 0.027 0.000 1.060 187 S CB -1.216 61.996 63.200 0.021 0.000 0.974 187 S HN 0.606 nan 8.310 nan 0.000 0.427 188 S N 2.536 118.271 115.700 0.059 0.000 2.393 188 S HA -0.209 4.259 4.470 -0.003 0.000 0.234 188 S C 1.896 176.577 174.600 0.136 0.000 1.064 188 S CA 1.718 59.977 58.200 0.100 0.000 1.088 188 S CB -0.962 62.332 63.200 0.157 0.000 0.939 188 S HN 0.603 nan 8.310 nan 0.000 0.448 189 L N 1.154 122.448 121.223 0.118 0.000 2.189 189 L HA -0.090 4.248 4.340 -0.003 0.000 0.214 189 L C 2.096 179.023 176.870 0.096 0.000 1.097 189 L CA 1.793 56.704 54.840 0.118 0.000 0.764 189 L CB -0.888 41.197 42.059 0.044 0.000 0.900 189 L HN 0.358 nan 8.230 nan 0.000 0.436 190 G N -1.021 107.819 108.800 0.066 0.000 2.395 190 G HA2 -0.144 3.814 3.960 -0.003 0.000 0.214 190 G HA3 -0.144 3.814 3.960 -0.003 0.000 0.214 190 G C 1.372 176.302 174.900 0.049 0.000 1.177 190 G CA 0.966 46.096 45.100 0.050 0.000 0.794 190 G HN 0.388 nan 8.290 nan 0.000 0.532 191 T N 0.159 114.741 114.554 0.047 0.000 2.814 191 T HA 0.113 4.461 4.350 -0.003 0.000 0.254 191 T C 1.304 176.011 174.700 0.011 0.000 1.037 191 T CA 0.334 62.449 62.100 0.026 0.000 1.143 191 T CB -0.015 68.862 68.868 0.015 0.000 0.866 191 T HN 0.063 nan 8.240 nan 0.000 0.431 192 Q N 1.369 121.179 119.800 0.017 0.000 2.443 192 Q HA 0.264 4.601 4.340 -0.003 0.000 0.232 192 Q C -0.645 175.264 176.000 -0.151 0.000 1.026 192 Q CA 0.624 56.356 55.803 -0.118 0.000 0.924 192 Q CB 0.925 29.538 28.738 -0.208 0.000 1.256 192 Q HN 0.237 nan 8.270 nan 0.000 0.519 193 T N 2.014 116.352 114.554 -0.360 0.000 2.841 193 T HA 0.563 4.911 4.350 -0.003 0.000 0.283 193 T C -1.291 173.174 174.700 -0.392 0.000 1.000 193 T CA -0.366 61.614 62.100 -0.201 0.000 0.977 193 T CB 0.435 69.253 68.868 -0.083 0.000 0.979 193 T HN 0.289 nan 8.240 nan 0.000 0.446 194 Y N 2.040 122.422 120.300 0.137 0.000 2.346 194 Y HA 0.627 5.175 4.550 -0.003 0.000 0.332 194 Y C -0.201 175.932 175.900 0.389 0.000 0.985 194 Y CA -1.052 57.202 58.100 0.258 0.000 1.112 194 Y CB 1.354 39.909 38.460 0.159 0.000 1.170 194 Y HN 0.443 nan 8.280 nan 0.000 0.447 195 I N 3.832 124.730 120.570 0.547 0.000 2.478 195 I HA 0.325 4.493 4.170 -0.003 0.000 0.287 195 I C -0.582 175.456 176.117 -0.132 0.000 1.042 195 I CA -0.924 60.502 61.300 0.209 0.000 1.067 195 I CB 1.330 39.383 38.000 0.088 0.000 1.233 195 I HN 0.701 nan 8.210 nan 0.000 0.431 196 c N 3.243 121.476 118.600 -0.613 0.000 2.415 196 c HA 0.538 5.106 4.570 -0.003 0.000 0.369 196 c C -0.040 173.737 174.090 -0.522 0.000 1.279 196 c CA -0.727 54.931 56.329 -1.118 0.000 1.886 196 c CB -0.957 40.854 42.510 -1.166 0.000 2.468 196 c HN 0.785 nan 8.230 nan 0.000 0.553 197 N N 2.518 120.950 118.700 -0.446 0.000 2.469 197 N HA 0.561 5.299 4.740 -0.003 0.000 0.253 197 N C -0.895 174.467 175.510 -0.248 0.000 0.970 197 N CA -0.488 52.408 53.050 -0.256 0.000 0.940 197 N CB 1.656 40.044 38.487 -0.165 0.000 1.128 197 N HN 0.636 nan 8.380 nan 0.000 0.503 198 V N 1.933 121.721 119.914 -0.209 0.000 2.483 198 V HA 0.459 4.577 4.120 -0.003 0.000 0.295 198 V C -0.276 175.741 176.094 -0.129 0.000 1.035 198 V CA -0.728 61.460 62.300 -0.186 0.000 0.896 198 V CB 1.481 33.185 31.823 -0.198 0.000 0.986 198 V HN 0.680 nan 8.190 nan 0.000 0.447 199 N N 2.060 120.693 118.700 -0.111 0.000 2.346 199 N HA 0.299 5.037 4.740 -0.003 0.000 0.289 199 N C -1.117 174.375 175.510 -0.030 0.000 1.027 199 N CA -0.492 52.518 53.050 -0.067 0.000 0.864 199 N CB 1.327 39.771 38.487 -0.071 0.000 1.370 199 N HN 0.822 nan 8.380 nan 0.000 0.481 200 H N 3.678 122.686 119.070 -0.103 0.000 2.736 200 H HA 0.252 4.806 4.556 -0.004 0.000 0.271 200 H C 0.187 175.490 175.328 -0.042 0.000 1.184 200 H CA -0.212 55.787 56.048 -0.082 0.000 1.378 200 H CB 0.834 30.561 29.762 -0.060 0.000 1.428 200 H HN 0.586 nan 8.280 nan 0.000 0.500 201 K N 3.037 123.283 120.400 -0.256 0.000 2.097 201 K HA -0.060 4.258 4.320 -0.003 0.000 0.206 201 K C -0.996 175.483 176.600 -0.201 0.000 1.049 201 K CA 1.178 57.356 56.287 -0.181 0.000 0.933 201 K CB -0.374 32.039 32.500 -0.143 0.000 0.717 201 K HN 0.448 nan 8.250 nan 0.000 0.442 202 P HA -0.116 nan 4.420 nan 0.000 0.222 202 P C 0.760 178.033 177.300 -0.044 0.000 1.147 202 P CA 1.275 64.245 63.100 -0.217 0.000 0.790 202 P CB 0.169 31.689 31.700 -0.299 0.000 0.780 203 S N -2.473 113.255 115.700 0.047 0.000 2.554 203 S HA 0.079 4.547 4.470 -0.003 0.000 0.226 203 S C 0.777 175.437 174.600 0.101 0.000 0.980 203 S CA -0.412 57.895 58.200 0.178 0.000 0.939 203 S CB -1.151 62.260 63.200 0.351 0.000 0.832 203 S HN 0.151 nan 8.310 nan 0.000 0.486 204 N N 0.712 119.435 118.700 0.039 0.000 2.714 204 N HA -0.178 4.560 4.740 -0.003 0.000 0.252 204 N C -1.094 174.437 175.510 0.034 0.000 1.014 204 N CA 1.036 54.097 53.050 0.018 0.000 0.735 204 N CB -1.198 37.297 38.487 0.014 0.000 0.924 204 N HN 0.507 nan 8.380 nan 0.000 0.540 205 T N 1.146 115.734 114.554 0.057 0.000 2.812 205 T HA 0.456 4.804 4.350 -0.003 0.000 0.282 205 T C -0.836 173.872 174.700 0.013 0.000 0.990 205 T CA -0.414 61.713 62.100 0.045 0.000 0.960 205 T CB 1.019 69.931 68.868 0.073 0.000 0.948 205 T HN 0.163 nan 8.240 nan 0.000 0.438 206 K N 3.191 123.582 120.400 -0.015 0.000 2.397 206 K HA 0.734 5.052 4.320 -0.003 0.000 0.253 206 K C -1.386 175.181 176.600 -0.055 0.000 0.932 206 K CA -0.862 55.402 56.287 -0.039 0.000 0.795 206 K CB 2.416 34.893 32.500 -0.038 0.000 1.159 206 K HN 0.322 nan 8.250 nan 0.000 0.424 207 V N 1.939 121.804 119.914 -0.081 0.000 2.789 207 V HA 0.384 4.502 4.120 -0.003 0.000 0.311 207 V C -0.968 175.057 176.094 -0.114 0.000 1.073 207 V CA -1.010 61.233 62.300 -0.096 0.000 0.921 207 V CB 2.308 34.060 31.823 -0.119 0.000 1.009 207 V HN 0.745 nan 8.190 nan 0.000 0.426 208 D N 2.717 123.058 120.400 -0.099 0.000 2.481 208 D HA 0.585 5.223 4.640 -0.003 0.000 0.244 208 D C -0.825 175.420 176.300 -0.091 0.000 1.057 208 D CA -0.629 53.306 54.000 -0.107 0.000 0.848 208 D CB 3.143 43.898 40.800 -0.075 0.000 1.388 208 D HN 0.489 nan 8.370 nan 0.000 0.475 209 K N 1.289 121.629 120.400 -0.100 0.000 2.565 209 K HA 0.245 4.563 4.320 -0.003 0.000 0.249 209 K C -0.978 175.624 176.600 0.003 0.000 0.958 209 K CA -0.660 55.597 56.287 -0.051 0.000 0.806 209 K CB 1.513 33.974 32.500 -0.065 0.000 1.194 209 K HN 0.069 nan 8.250 nan 0.000 0.434 210 K N 2.156 122.581 120.400 0.042 0.000 2.412 210 K HA 0.165 4.483 4.320 -0.003 0.000 0.281 210 K C -0.644 176.036 176.600 0.133 0.000 1.027 210 K CA -0.370 55.975 56.287 0.097 0.000 0.989 210 K CB 1.011 33.558 32.500 0.078 0.000 0.935 210 K HN 0.215 nan 8.250 nan 0.000 0.475 211 V N 4.027 124.069 119.914 0.213 0.000 2.370 211 V HA 0.194 4.311 4.120 -0.003 0.000 0.279 211 V C -0.214 175.993 176.094 0.187 0.000 1.029 211 V CA -0.452 61.978 62.300 0.216 0.000 0.870 211 V CB 1.084 33.090 31.823 0.305 0.000 0.984 211 V HN 0.751 nan 8.190 nan 0.000 0.451 212 E N 5.391 125.671 120.200 0.134 0.000 2.293 212 E HA 0.440 4.788 4.350 -0.003 0.000 0.270 212 E C -2.732 173.917 176.600 0.082 0.000 0.879 212 E CA -2.147 54.319 56.400 0.110 0.000 0.756 212 E CB 2.353 32.107 29.700 0.090 0.000 1.208 212 E HN 0.422 nan 8.360 nan 0.000 0.428 213 P HA -0.125 nan 4.420 nan 0.000 0.263 213 P C -0.890 176.437 177.300 0.045 0.000 1.168 213 P CA 0.353 63.482 63.100 0.049 0.000 0.759 213 P CB 0.304 32.031 31.700 0.045 0.000 0.782 214 K N 3.557 123.979 120.400 0.037 0.000 2.320 214 K HA 0.044 4.361 4.320 -0.003 0.000 0.269 214 K C 0.509 177.127 176.600 0.031 0.000 1.182 214 K CA 0.443 56.751 56.287 0.034 0.000 1.190 214 K CB -0.801 31.714 32.500 0.025 0.000 0.850 214 K HN 0.550 nan 8.250 nan 0.000 0.467 215 S N 0.000 115.721 115.700 0.035 0.000 2.498 215 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 215 S CA 0.000 58.218 58.200 0.031 0.000 1.107 215 S CB 0.000 63.215 63.200 0.025 0.000 0.593 215 S HN 0.000 nan 8.310 nan 0.000 0.517