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 2e6g_1_J DATA FIRST_RESID 1 DATA SEQUENCE MRILVTNDDG IYSPGLWALA EAASQFGEVF VAAPDXXXXX XXXXXXXAHP DATA SEQUENCE VRAYPHPSPX XXPHFPAYRV RGTPADCVAL GLHLFGPVDL VLSGVNLGSN DATA SEQUENCE LGHEIWHSGT VAAAKQGYLF GLSAAAFSVP LNGEVPDFAG LRPWLLRTLE DATA SEQUENCE TLLRLERPFL VNVNLPLRPK GFLWTRQSVR AYEGVVIPGE DPMGRPFYWF DATA SEQUENCE APRPLKEAEE GTDRWAVAQG FVSATPLRLD LTDETRL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.397 176.300 0.162 0.000 1.140 1 M CA 0.000 55.376 55.300 0.127 0.000 0.988 1 M CB 0.000 32.677 32.600 0.128 0.000 1.302 2 R N 0.747 121.356 120.500 0.182 0.000 2.502 2 R HA 0.784 5.125 4.340 0.001 0.000 0.300 2 R C -1.585 174.862 176.300 0.244 0.000 0.984 2 R CA -0.558 55.720 56.100 0.297 0.000 0.882 2 R CB 2.217 32.697 30.300 0.300 0.000 1.180 2 R HN 0.587 nan 8.270 nan 0.000 0.444 3 I N 4.027 124.752 120.570 0.259 0.000 2.362 3 I HA 0.221 4.392 4.170 0.001 0.000 0.289 3 I C -0.580 175.651 176.117 0.189 0.000 0.994 3 I CA -1.142 60.256 61.300 0.164 0.000 1.158 3 I CB 1.668 39.713 38.000 0.075 0.000 1.315 3 I HN 0.294 nan 8.210 nan 0.000 0.451 4 L N 8.728 130.035 121.223 0.140 0.000 2.276 4 L HA 0.495 4.836 4.340 0.001 0.000 0.286 4 L C -0.617 176.275 176.870 0.037 0.000 1.061 4 L CA -0.067 54.849 54.840 0.125 0.000 0.807 4 L CB 1.296 43.436 42.059 0.135 0.000 1.177 4 L HN 0.308 nan 8.230 nan 0.000 0.429 5 V N 5.195 125.091 119.914 -0.029 0.000 2.448 5 V HA 0.747 4.867 4.120 0.001 0.000 0.295 5 V C 0.107 176.120 176.094 -0.135 0.000 1.025 5 V CA -0.174 62.051 62.300 -0.125 0.000 0.859 5 V CB 1.601 33.263 31.823 -0.269 0.000 0.988 5 V HN 0.963 nan 8.190 nan 0.000 0.431 6 T N 3.608 118.091 114.554 -0.119 0.000 2.647 6 T HA 0.661 5.012 4.350 0.001 0.000 0.295 6 T C -1.428 173.200 174.700 -0.119 0.000 1.126 6 T CA -0.300 61.730 62.100 -0.116 0.000 1.040 6 T CB 1.990 70.837 68.868 -0.035 0.000 1.472 6 T HN 0.919 nan 8.240 nan 0.000 0.500 7 N N -0.069 118.575 118.700 -0.093 0.000 3.441 7 N HA 0.295 5.035 4.740 0.001 0.000 0.313 7 N C -1.205 174.285 175.510 -0.033 0.000 1.526 7 N CA 0.029 53.039 53.050 -0.067 0.000 0.871 7 N CB 0.341 38.761 38.487 -0.111 0.000 1.779 7 N HN 0.666 nan 8.380 nan 0.000 0.529 8 D N -2.390 118.001 120.400 -0.015 0.000 2.520 8 D HA 0.204 4.845 4.640 0.001 0.000 0.223 8 D C -0.468 175.839 176.300 0.012 0.000 1.186 8 D CA 0.118 54.121 54.000 0.004 0.000 0.821 8 D CB -0.007 40.804 40.800 0.018 0.000 1.072 8 D HN 0.398 nan 8.370 nan 0.000 0.518 9 D N 0.701 121.103 120.400 0.002 0.000 2.366 9 D HA 0.317 4.958 4.640 0.001 0.000 0.205 9 D C 1.099 177.416 176.300 0.029 0.000 1.022 9 D CA 1.210 55.224 54.000 0.024 0.000 0.868 9 D CB 1.103 41.921 40.800 0.031 0.000 0.953 9 D HN 0.437 nan 8.370 nan 0.000 0.514 10 G N 0.912 109.706 108.800 -0.011 0.000 2.525 10 G HA2 -0.191 3.769 3.960 0.001 0.000 0.685 10 G HA3 -0.191 3.769 3.960 0.001 0.000 0.685 10 G C 0.312 175.161 174.900 -0.086 0.000 1.285 10 G CA -0.476 44.617 45.100 -0.013 0.000 0.849 10 G HN 0.045 nan 8.290 nan 0.000 0.653 11 I N 0.194 120.658 120.570 -0.177 0.000 2.502 11 I HA -0.046 4.125 4.170 0.001 0.000 0.258 11 I C 1.896 177.932 176.117 -0.135 0.000 1.172 11 I CA 1.687 62.799 61.300 -0.313 0.000 1.430 11 I CB -0.177 37.455 38.000 -0.614 0.000 1.086 11 I HN 0.550 nan 8.210 nan 0.000 0.440 12 Y N -0.695 119.707 120.300 0.170 0.000 2.466 12 Y HA 0.300 4.851 4.550 0.002 0.000 0.272 12 Y C 1.569 177.601 175.900 0.220 0.000 1.169 12 Y CA -0.119 58.126 58.100 0.242 0.000 1.285 12 Y CB -0.568 37.988 38.460 0.159 0.000 1.078 12 Y HN 0.020 nan 8.280 nan 0.000 0.523 13 S N 2.887 118.727 115.700 0.233 0.000 2.505 13 S HA 0.082 4.553 4.470 0.001 0.000 0.276 13 S C -1.158 173.524 174.600 0.136 0.000 1.274 13 S CA -1.382 56.904 58.200 0.143 0.000 1.053 13 S CB 0.826 64.045 63.200 0.031 0.000 0.919 13 S HN 0.098 nan 8.310 nan 0.000 0.490 14 P HA -0.022 nan 4.420 nan 0.000 0.220 14 P C 1.455 178.546 177.300 -0.349 0.000 1.148 14 P CA 1.206 64.351 63.100 0.074 0.000 0.803 14 P CB -0.308 31.491 31.700 0.165 0.000 0.782 15 G N 0.329 108.903 108.800 -0.376 0.000 2.443 15 G HA2 -0.208 3.752 3.960 0.001 0.000 0.219 15 G HA3 -0.208 3.752 3.960 0.001 0.000 0.219 15 G C 1.483 176.084 174.900 -0.497 0.000 1.131 15 G CA 0.351 45.058 45.100 -0.655 0.000 0.775 15 G HN 0.240 nan 8.290 nan 0.000 0.547 16 L N -0.525 120.435 121.223 -0.438 0.000 2.005 16 L HA 0.128 4.468 4.340 0.001 0.000 0.207 16 L C 2.459 178.883 176.870 -0.743 0.000 1.072 16 L CA 1.502 55.967 54.840 -0.625 0.000 0.744 16 L CB -0.644 40.920 42.059 -0.824 0.000 0.895 16 L HN 0.407 nan 8.230 nan 0.000 0.433 17 W N -0.707 120.446 121.300 -0.245 0.000 2.465 17 W HA 0.036 4.697 4.660 0.002 0.000 0.268 17 W C 2.425 178.806 176.519 -0.229 0.000 1.242 17 W CA 0.774 57.997 57.345 -0.203 0.000 1.248 17 W CB -0.529 28.871 29.460 -0.100 0.000 1.118 17 W HN 0.259 nan 8.180 nan 0.000 0.587 18 A N -0.005 122.679 122.820 -0.226 0.000 1.929 18 A HA -0.101 4.220 4.320 0.001 0.000 0.216 18 A C 1.878 179.333 177.584 -0.214 0.000 1.176 18 A CA 1.177 53.061 52.037 -0.255 0.000 0.628 18 A CB -0.741 17.860 19.000 -0.666 0.000 0.816 18 A HN 0.250 nan 8.150 nan 0.000 0.444 19 L N -0.723 120.307 121.223 -0.321 0.000 2.313 19 L HA 0.163 4.504 4.340 0.001 0.000 0.214 19 L C 2.425 179.093 176.870 -0.337 0.000 1.119 19 L CA 1.578 56.215 54.840 -0.340 0.000 0.809 19 L CB -0.452 41.358 42.059 -0.415 0.000 0.933 19 L HN 0.310 nan 8.230 nan 0.000 0.449 20 A N -1.102 121.483 122.820 -0.391 0.000 1.930 20 A HA -0.105 4.216 4.320 0.001 0.000 0.215 20 A C 2.255 179.580 177.584 -0.432 0.000 1.176 20 A CA 1.136 52.827 52.037 -0.577 0.000 0.632 20 A CB -0.513 17.962 19.000 -0.874 0.000 0.819 20 A HN 0.438 nan 8.150 nan 0.000 0.445 21 E N 0.753 120.885 120.200 -0.114 0.000 2.106 21 E HA -0.126 4.225 4.350 0.001 0.000 0.192 21 E C 2.052 178.722 176.600 0.116 0.000 0.984 21 E CA 1.321 57.829 56.400 0.179 0.000 0.806 21 E CB -0.278 29.544 29.700 0.204 0.000 0.750 21 E HN 0.442 nan 8.360 nan 0.000 0.458 22 A N 0.751 123.596 122.820 0.043 0.000 2.014 22 A HA 0.100 4.421 4.320 0.001 0.000 0.218 22 A C 2.315 180.020 177.584 0.202 0.000 1.163 22 A CA 1.506 53.607 52.037 0.107 0.000 0.652 22 A CB -0.360 18.668 19.000 0.046 0.000 0.808 22 A HN 0.327 nan 8.150 nan 0.000 0.449 23 A N 0.328 123.181 122.820 0.055 0.000 1.930 23 A HA 0.017 4.338 4.320 0.001 0.000 0.215 23 A C 2.209 179.929 177.584 0.226 0.000 1.176 23 A CA 1.582 53.678 52.037 0.099 0.000 0.632 23 A CB -0.850 18.091 19.000 -0.097 0.000 0.819 23 A HN 0.990 nan 8.150 nan 0.000 0.445 24 S N -0.556 115.226 115.700 0.135 0.000 2.723 24 S HA -0.040 4.431 4.470 0.001 0.000 0.231 24 S C 0.991 175.655 174.600 0.108 0.000 0.967 24 S CA 0.726 59.030 58.200 0.173 0.000 0.958 24 S CB -0.202 63.227 63.200 0.382 0.000 0.778 24 S HN 0.514 nan 8.310 nan 0.000 0.537 25 Q N -0.495 119.359 119.800 0.089 0.000 2.247 25 Q HA 0.322 4.663 4.340 0.001 0.000 0.211 25 Q C -0.168 175.492 176.000 -0.566 0.000 0.861 25 Q CA 0.281 55.928 55.803 -0.261 0.000 0.949 25 Q CB 0.122 28.601 28.738 -0.432 0.000 1.115 25 Q HN 0.774 nan 8.270 nan 0.000 0.507 26 F N -1.187 118.778 119.950 0.024 0.000 2.856 26 F HA 0.497 5.025 4.527 0.002 0.000 0.338 26 F C 0.976 176.800 175.800 0.041 0.000 1.100 26 F CA -0.094 57.926 58.000 0.034 0.000 1.150 26 F CB 1.346 40.372 39.000 0.044 0.000 1.101 26 F HN -0.070 nan 8.300 nan 0.000 0.548 27 G N -0.133 108.780 108.800 0.188 0.000 2.349 27 G HA2 0.396 4.357 3.960 0.001 0.000 0.294 27 G HA3 0.396 4.357 3.960 0.001 0.000 0.294 27 G C -1.764 173.177 174.900 0.069 0.000 1.380 27 G CA -0.946 44.232 45.100 0.130 0.000 0.811 27 G HN -0.172 nan 8.290 nan 0.000 0.519 28 E N -0.492 119.733 120.200 0.042 0.000 2.316 28 E HA 0.472 4.823 4.350 0.001 0.000 0.275 28 E C 0.017 176.427 176.600 -0.317 0.000 1.029 28 E CA -0.090 56.235 56.400 -0.125 0.000 0.871 28 E CB 1.702 31.350 29.700 -0.086 0.000 1.022 28 E HN 0.362 nan 8.360 nan 0.000 0.418 29 V N 4.768 124.419 119.914 -0.437 0.000 2.483 29 V HA 0.469 4.590 4.120 0.001 0.000 0.295 29 V C -0.702 174.907 176.094 -0.808 0.000 1.035 29 V CA -0.567 61.461 62.300 -0.453 0.000 0.896 29 V CB 0.494 32.123 31.823 -0.323 0.000 0.986 29 V HN 0.499 nan 8.190 nan 0.000 0.447 30 F N 3.054 122.830 119.950 -0.290 0.000 2.551 30 F HA 0.711 5.239 4.527 0.002 0.000 0.316 30 F C -0.167 175.423 175.800 -0.350 0.000 1.089 30 F CA -0.989 56.667 58.000 -0.573 0.000 0.915 30 F CB 2.023 40.274 39.000 -1.248 0.000 1.186 30 F HN 0.128 nan 8.300 nan 0.000 0.456 31 V N 2.210 122.090 119.914 -0.056 0.000 2.495 31 V HA 0.853 4.974 4.120 0.001 0.000 0.298 31 V C -0.694 175.522 176.094 0.203 0.000 1.031 31 V CA -0.768 61.527 62.300 -0.009 0.000 0.871 31 V CB 1.718 33.441 31.823 -0.166 0.000 0.988 31 V HN 0.902 nan 8.190 nan 0.000 0.432 32 A N 3.958 126.854 122.820 0.127 0.000 2.569 32 A HA 0.894 5.215 4.320 0.001 0.000 0.282 32 A C -0.348 177.259 177.584 0.038 0.000 1.165 32 A CA 0.013 52.150 52.037 0.166 0.000 0.747 32 A CB 1.042 20.165 19.000 0.204 0.000 1.215 32 A HN 1.263 nan 8.150 nan 0.000 0.431 33 A N 3.467 126.283 122.820 -0.006 0.000 2.350 33 A HA 1.013 5.334 4.320 0.001 0.000 0.318 33 A C -2.991 174.589 177.584 -0.006 0.000 1.132 33 A CA -1.988 50.015 52.037 -0.056 0.000 0.811 33 A CB 0.987 19.888 19.000 -0.166 0.000 1.313 33 A HN 0.465 nan 8.150 nan 0.000 0.454 34 P HA 0.337 nan 4.420 nan 0.000 0.277 34 P C -0.760 176.568 177.300 0.045 0.000 1.276 34 P CA -0.077 63.043 63.100 0.034 0.000 0.788 34 P CB 0.579 32.299 31.700 0.032 0.000 1.114 49 H N 0.555 119.621 119.070 -0.007 0.000 2.949 49 H HA 0.848 5.404 4.556 0.000 0.000 0.356 49 H C -2.924 172.394 175.328 -0.017 0.000 1.212 49 H CA -1.953 54.090 56.048 -0.008 0.000 1.136 49 H CB 0.620 30.382 29.762 -0.000 0.000 1.869 49 H HN 0.380 nan 8.280 nan 0.000 0.556 50 P HA 0.439 nan 4.420 nan 0.000 0.288 50 P C -0.868 176.446 177.300 0.023 0.000 1.267 50 P CA -0.624 62.473 63.100 -0.006 0.000 0.815 50 P CB 1.980 33.691 31.700 0.019 0.000 0.989 51 V N 3.328 123.223 119.914 -0.031 0.000 2.709 51 V HA 0.435 4.555 4.120 0.001 0.000 0.308 51 V C 0.056 176.122 176.094 -0.047 0.000 1.062 51 V CA -0.712 61.580 62.300 -0.014 0.000 0.901 51 V CB 2.148 33.944 31.823 -0.045 0.000 1.003 51 V HN 0.541 nan 8.190 nan 0.000 0.425 52 R N 2.057 122.537 120.500 -0.033 0.000 2.664 52 R HA 0.921 5.262 4.340 0.001 0.000 0.286 52 R C -0.572 175.601 176.300 -0.212 0.000 0.967 52 R CA -0.104 55.921 56.100 -0.125 0.000 0.933 52 R CB 1.998 32.284 30.300 -0.023 0.000 1.146 52 R HN 1.016 nan 8.270 nan 0.000 0.468 53 A N 2.026 124.567 122.820 -0.466 0.000 2.547 53 A HA 0.673 4.994 4.320 0.001 0.000 0.297 53 A C -1.860 175.394 177.584 -0.550 0.000 1.056 53 A CA -0.612 51.240 52.037 -0.309 0.000 0.688 53 A CB 0.975 19.948 19.000 -0.045 0.000 1.282 53 A HN 0.596 nan 8.150 nan 0.000 0.400 54 Y N 0.413 120.872 120.300 0.265 0.000 2.499 54 Y HA 0.591 5.142 4.550 0.002 0.000 0.347 54 Y C -2.523 173.320 175.900 -0.094 0.000 0.987 54 Y CA -2.494 55.684 58.100 0.130 0.000 1.044 54 Y CB 1.794 40.308 38.460 0.089 0.000 1.245 54 Y HN 0.432 nan 8.280 nan 0.000 0.461 55 P HA 0.095 nan 4.420 nan 0.000 0.272 55 P C -0.947 176.315 177.300 -0.063 0.000 1.223 55 P CA 0.335 63.116 63.100 -0.532 0.000 0.784 55 P CB 0.466 31.951 31.700 -0.358 0.000 0.923 56 H N 2.694 121.704 119.070 -0.101 0.000 3.096 56 H HA 0.276 4.833 4.556 0.001 0.000 0.335 56 H C -2.791 172.559 175.328 0.038 0.000 0.990 56 H CA -2.000 54.057 56.048 0.015 0.000 1.393 56 H CB 1.808 31.605 29.762 0.059 0.000 1.742 56 H HN 0.268 nan 8.280 nan 0.000 0.501 57 P HA 0.078 nan 4.420 nan 0.000 0.275 57 P C -0.122 177.187 177.300 0.016 0.000 1.228 57 P CA -0.257 62.898 63.100 0.092 0.000 0.786 57 P CB 1.424 33.175 31.700 0.086 0.000 0.927 58 S N 2.984 118.521 115.700 -0.273 0.000 2.713 58 S HA 0.717 5.188 4.470 0.001 0.000 0.283 58 S C -1.979 172.362 174.600 -0.431 0.000 1.161 58 S CA -1.018 56.880 58.200 -0.504 0.000 0.999 58 S CB 0.287 63.264 63.200 -0.371 0.000 1.039 58 S HN 0.408 nan 8.310 nan 0.000 0.548 64 H N 1.157 119.899 119.070 -0.546 0.000 2.467 64 H HA 0.562 5.118 4.556 0.001 0.000 0.326 64 H C -1.310 173.691 175.328 -0.546 0.000 1.094 64 H CA -0.160 55.634 56.048 -0.422 0.000 1.253 64 H CB 0.701 30.340 29.762 -0.205 0.000 1.439 64 H HN 0.211 nan 8.280 nan 0.000 0.479 65 F N 4.823 124.611 119.950 -0.269 0.000 2.508 65 F HA 0.369 4.897 4.527 0.002 0.000 0.325 65 F C -2.011 173.722 175.800 -0.112 0.000 1.090 65 F CA -2.615 55.313 58.000 -0.120 0.000 0.945 65 F CB 1.455 40.435 39.000 -0.035 0.000 1.156 65 F HN 0.445 nan 8.300 nan 0.000 0.463 66 P HA 0.437 nan 4.420 nan 0.000 0.276 66 P C -1.201 176.303 177.300 0.339 0.000 1.230 66 P CA -0.103 63.186 63.100 0.315 0.000 0.776 66 P CB 1.026 32.957 31.700 0.385 0.000 0.888 67 A N 2.939 126.002 122.820 0.406 0.000 2.572 67 A HA 0.769 5.090 4.320 0.001 0.000 0.295 67 A C -1.906 175.925 177.584 0.412 0.000 1.072 67 A CA -0.449 51.857 52.037 0.448 0.000 0.691 67 A CB 1.161 20.401 19.000 0.400 0.000 1.291 67 A HN 0.432 nan 8.150 nan 0.000 0.404 68 Y N 0.345 120.825 120.300 0.299 0.000 2.524 68 Y HA 0.602 5.153 4.550 0.002 0.000 0.347 68 Y C 0.429 176.417 175.900 0.147 0.000 1.005 68 Y CA -0.706 57.534 58.100 0.234 0.000 1.025 68 Y CB 2.198 40.765 38.460 0.179 0.000 1.275 68 Y HN 0.788 nan 8.280 nan 0.000 0.460 69 R N 1.617 122.295 120.500 0.298 0.000 2.338 69 R HA 0.749 5.089 4.340 0.001 0.000 0.317 69 R C -1.934 174.503 176.300 0.228 0.000 0.968 69 R CA -0.786 55.430 56.100 0.194 0.000 0.849 69 R CB 1.201 31.610 30.300 0.181 0.000 1.128 69 R HN 0.364 nan 8.270 nan 0.000 0.448 70 V N 4.010 124.014 119.914 0.151 0.000 2.347 70 V HA 0.334 4.454 4.120 0.001 0.000 0.280 70 V C 0.597 176.760 176.094 0.115 0.000 1.021 70 V CA -0.933 61.436 62.300 0.114 0.000 0.847 70 V CB 1.244 33.112 31.823 0.075 0.000 0.990 70 V HN 0.727 nan 8.190 nan 0.000 0.444 71 R N 3.839 124.417 120.500 0.131 0.000 3.247 71 R HA 0.517 4.858 4.340 0.001 0.000 0.212 71 R C 0.577 176.935 176.300 0.097 0.000 1.604 71 R CA 0.126 56.306 56.100 0.133 0.000 1.279 71 R CB 0.215 30.619 30.300 0.173 0.000 1.277 71 R HN 0.962 nan 8.270 nan 0.000 0.669 72 G N -0.190 108.661 108.800 0.085 0.000 2.488 72 G HA2 0.121 4.081 3.960 0.001 0.000 0.301 72 G HA3 0.121 4.081 3.960 0.001 0.000 0.301 72 G C -0.430 174.511 174.900 0.069 0.000 1.339 72 G CA -0.711 44.439 45.100 0.083 0.000 0.803 72 G HN 0.235 nan 8.290 nan 0.000 0.482 73 T N -1.383 113.212 114.554 0.069 0.000 2.726 73 T HA 0.437 4.788 4.350 0.001 0.000 0.294 73 T C -1.621 173.109 174.700 0.050 0.000 1.013 73 T CA -0.601 61.530 62.100 0.052 0.000 0.996 73 T CB 1.604 70.499 68.868 0.046 0.000 1.016 73 T HN 0.120 nan 8.240 nan 0.000 0.529 74 P HA 0.125 nan 4.420 nan 0.000 0.220 74 P C 1.591 178.912 177.300 0.035 0.000 1.152 74 P CA 1.100 64.218 63.100 0.030 0.000 0.812 74 P CB -0.294 31.418 31.700 0.019 0.000 0.792 75 A N -0.039 122.802 122.820 0.034 0.000 1.930 75 A HA -0.207 4.114 4.320 0.001 0.000 0.217 75 A C 1.956 179.585 177.584 0.074 0.000 1.175 75 A CA 1.904 53.958 52.037 0.028 0.000 0.627 75 A CB -1.380 17.629 19.000 0.015 0.000 0.815 75 A HN 0.071 nan 8.150 nan 0.000 0.443 76 D N -0.329 120.126 120.400 0.092 0.000 2.104 76 D HA -0.145 4.496 4.640 0.001 0.000 0.194 76 D C 1.988 178.329 176.300 0.068 0.000 0.994 76 D CA 1.419 55.476 54.000 0.096 0.000 0.830 76 D CB -0.765 40.098 40.800 0.105 0.000 0.959 76 D HN 0.417 nan 8.370 nan 0.000 0.452 77 C N 0.227 119.564 119.300 0.061 0.000 2.403 77 C HA -0.110 4.351 4.460 0.001 0.000 0.277 77 C C 2.907 177.942 174.990 0.075 0.000 1.248 77 C CA 0.377 59.428 59.018 0.057 0.000 1.762 77 C CB -0.792 26.977 27.740 0.048 0.000 2.014 77 C HN 0.177 nan 8.230 nan 0.000 0.486 78 V N 0.605 120.577 119.914 0.097 0.000 2.407 78 V HA -0.102 4.019 4.120 0.001 0.000 0.245 78 V C 2.624 178.848 176.094 0.217 0.000 1.041 78 V CA 1.989 64.377 62.300 0.147 0.000 1.040 78 V CB -1.055 30.843 31.823 0.125 0.000 0.671 78 V HN 0.575 nan 8.190 nan 0.000 0.455 79 A N -0.186 122.783 122.820 0.249 0.000 1.902 79 A HA -0.186 4.135 4.320 0.001 0.000 0.217 79 A C 2.138 179.732 177.584 0.017 0.000 1.181 79 A CA 1.998 54.158 52.037 0.206 0.000 0.623 79 A CB -0.562 18.551 19.000 0.190 0.000 0.818 79 A HN 0.430 nan 8.150 nan 0.000 0.443 80 L N 0.090 121.307 121.223 -0.010 0.000 2.056 80 L HA 0.010 4.351 4.340 0.001 0.000 0.207 80 L C 2.406 179.209 176.870 -0.111 0.000 1.078 80 L CA 2.231 57.018 54.840 -0.088 0.000 0.749 80 L CB -1.064 40.931 42.059 -0.106 0.000 0.901 80 L HN 0.304 nan 8.230 nan 0.000 0.433 81 G N -0.565 108.214 108.800 -0.035 0.000 2.422 81 G HA2 -0.211 3.750 3.960 0.001 0.000 0.218 81 G HA3 -0.211 3.750 3.960 0.001 0.000 0.218 81 G C 1.554 176.453 174.900 -0.002 0.000 1.146 81 G CA 0.939 46.049 45.100 0.016 0.000 0.769 81 G HN 0.429 nan 8.290 nan 0.000 0.547 82 L N -0.445 120.781 121.223 0.005 0.000 2.275 82 L HA -0.037 4.303 4.340 0.001 0.000 0.215 82 L C 2.519 179.329 176.870 -0.100 0.000 1.119 82 L CA 0.913 55.728 54.840 -0.041 0.000 0.790 82 L CB -0.486 41.533 42.059 -0.066 0.000 0.919 82 L HN 0.368 nan 8.230 nan 0.000 0.443 83 H N 0.654 119.591 119.070 -0.223 0.000 2.329 83 H HA -0.041 4.516 4.556 0.002 0.000 0.306 83 H C 2.334 177.471 175.328 -0.318 0.000 1.062 83 H CA 1.107 57.005 56.048 -0.249 0.000 1.364 83 H CB 0.320 29.936 29.762 -0.242 0.000 1.409 83 H HN 0.236 nan 8.280 nan 0.000 0.519 84 L N -0.154 120.797 121.223 -0.453 0.000 2.046 84 L HA -0.160 4.181 4.340 0.001 0.000 0.208 84 L C 1.298 177.687 176.870 -0.801 0.000 1.077 84 L CA 1.369 55.736 54.840 -0.788 0.000 0.747 84 L CB -0.246 41.051 42.059 -1.271 0.000 0.896 84 L HN 0.215 nan 8.230 nan 0.000 0.432 85 F N -0.801 118.959 119.950 -0.317 0.000 2.698 85 F HA 0.342 4.870 4.527 0.002 0.000 0.304 85 F C 1.385 176.907 175.800 -0.463 0.000 1.108 85 F CA -0.725 56.975 58.000 -0.500 0.000 1.263 85 F CB -0.358 38.083 39.000 -0.932 0.000 1.013 85 F HN -0.131 nan 8.300 nan 0.000 0.532 86 G N 2.519 111.203 108.800 -0.193 0.000 2.630 86 G HA2 0.308 4.269 3.960 0.001 0.000 0.236 86 G HA3 0.308 4.269 3.960 0.001 0.000 0.236 86 G C -2.161 172.656 174.900 -0.138 0.000 1.248 86 G CA -0.650 44.359 45.100 -0.152 0.000 0.844 86 G HN -0.016 nan 8.290 nan 0.000 0.588 87 P HA 0.459 nan 4.420 nan 0.000 0.281 87 P C -0.858 176.410 177.300 -0.053 0.000 1.249 87 P CA -0.458 62.600 63.100 -0.069 0.000 0.810 87 P CB 1.917 33.590 31.700 -0.044 0.000 1.008 88 V N 1.654 121.553 119.914 -0.025 0.000 2.769 88 V HA 0.214 4.335 4.120 0.001 0.000 0.312 88 V C 0.778 176.890 176.094 0.031 0.000 1.061 88 V CA -0.272 62.038 62.300 0.017 0.000 0.931 88 V CB 2.004 33.847 31.823 0.033 0.000 1.010 88 V HN 0.576 nan 8.190 nan 0.000 0.433 89 D N 1.569 122.002 120.400 0.055 0.000 2.388 89 D HA 0.204 4.844 4.640 0.001 0.000 0.208 89 D C -0.200 176.111 176.300 0.018 0.000 1.035 89 D CA 0.630 54.653 54.000 0.039 0.000 0.875 89 D CB 1.599 42.438 40.800 0.064 0.000 0.984 89 D HN 0.233 nan 8.370 nan 0.000 0.508 90 L N 0.551 121.800 121.223 0.043 0.000 2.505 90 L HA 0.342 4.683 4.340 0.001 0.000 0.259 90 L C -1.859 175.045 176.870 0.057 0.000 0.952 90 L CA -0.742 54.114 54.840 0.026 0.000 0.840 90 L CB 2.412 44.510 42.059 0.064 0.000 1.358 90 L HN -0.362 nan 8.230 nan 0.000 0.409 91 V N 5.527 125.472 119.914 0.051 0.000 2.384 91 V HA 0.548 4.669 4.120 0.001 0.000 0.287 91 V C -0.334 175.818 176.094 0.097 0.000 1.020 91 V CA -0.398 61.945 62.300 0.072 0.000 0.850 91 V CB 1.464 33.332 31.823 0.075 0.000 0.987 91 V HN 0.625 nan 8.190 nan 0.000 0.436 92 L N 3.799 125.069 121.223 0.080 0.000 2.341 92 L HA 0.656 4.997 4.340 0.001 0.000 0.278 92 L C -0.015 176.894 176.870 0.066 0.000 1.005 92 L CA -0.264 54.645 54.840 0.116 0.000 0.818 92 L CB 2.078 44.149 42.059 0.020 0.000 1.259 92 L HN 0.618 nan 8.230 nan 0.000 0.418 93 S N 1.595 117.378 115.700 0.138 0.000 2.552 93 S HA 0.913 5.384 4.470 0.001 0.000 0.314 93 S C -0.100 174.566 174.600 0.110 0.000 1.099 93 S CA 0.325 58.570 58.200 0.075 0.000 1.070 93 S CB 1.320 64.560 63.200 0.066 0.000 0.998 93 S HN 1.026 nan 8.310 nan 0.000 0.474 94 G N 1.902 110.706 108.800 0.006 0.000 2.250 94 G HA2 0.050 4.011 3.960 0.001 0.000 0.252 94 G HA3 0.050 4.011 3.960 0.001 0.000 0.252 94 G C -0.643 174.189 174.900 -0.112 0.000 1.325 94 G CA -0.267 44.840 45.100 0.011 0.000 1.091 94 G HN 1.687 nan 8.290 nan 0.000 0.476 95 V N 1.133 120.995 119.914 -0.086 0.000 2.427 95 V HA 0.606 4.727 4.120 0.001 0.000 0.268 95 V C 0.716 176.878 176.094 0.114 0.000 1.046 95 V CA 0.132 62.492 62.300 0.100 0.000 0.970 95 V CB 0.422 32.375 31.823 0.217 0.000 1.001 95 V HN 1.161 nan 8.190 nan 0.000 0.476 96 N N 5.103 123.870 118.700 0.111 0.000 2.353 96 N HA 0.035 4.776 4.740 0.001 0.000 0.248 96 N C -0.393 175.190 175.510 0.121 0.000 1.240 96 N CA 0.106 53.209 53.050 0.088 0.000 0.862 96 N CB 0.596 39.123 38.487 0.066 0.000 1.086 96 N HN 0.722 nan 8.380 nan 0.000 0.453 97 L N 2.857 124.145 121.223 0.109 0.000 2.512 97 L HA 0.538 4.879 4.340 0.001 0.000 0.247 97 L C 0.487 177.402 176.870 0.074 0.000 1.204 97 L CA 0.185 55.097 54.840 0.121 0.000 1.153 97 L CB -0.374 41.766 42.059 0.134 0.000 1.415 97 L HN 0.768 nan 8.230 nan 0.000 0.406 98 G N -0.370 108.465 108.800 0.058 0.000 2.358 98 G HA2 0.329 4.290 3.960 0.001 0.000 0.301 98 G HA3 0.329 4.290 3.960 0.001 0.000 0.301 98 G C -1.078 173.836 174.900 0.023 0.000 1.539 98 G CA -0.308 44.813 45.100 0.034 0.000 0.893 98 G HN 0.322 nan 8.290 nan 0.000 0.636 99 S N -0.763 114.940 115.700 0.006 0.000 2.617 99 S HA 0.651 5.122 4.470 0.001 0.000 0.269 99 S C 0.046 174.633 174.600 -0.022 0.000 1.292 99 S CA -0.509 57.685 58.200 -0.010 0.000 1.010 99 S CB 1.590 64.779 63.200 -0.020 0.000 0.944 99 S HN 0.624 nan 8.310 nan 0.000 0.536 100 N N 0.854 119.531 118.700 -0.037 0.000 2.750 100 N HA 0.436 5.177 4.740 0.001 0.000 0.253 100 N C -1.528 173.938 175.510 -0.072 0.000 1.408 100 N CA -0.138 52.878 53.050 -0.057 0.000 0.780 100 N CB 0.822 39.282 38.487 -0.044 0.000 1.191 100 N HN 0.489 nan 8.380 nan 0.000 0.511 101 L N 0.194 121.370 121.223 -0.078 0.000 2.333 101 L HA 0.724 5.065 4.340 0.001 0.000 0.269 101 L C 1.392 178.228 176.870 -0.056 0.000 1.010 101 L CA -0.626 54.181 54.840 -0.055 0.000 0.818 101 L CB 1.587 43.632 42.059 -0.024 0.000 1.306 101 L HN 0.518 nan 8.230 nan 0.000 0.430 102 G N 1.230 110.033 108.800 0.004 0.000 2.652 102 G HA2 -0.414 3.546 3.960 0.001 0.000 0.318 102 G HA3 -0.414 3.546 3.960 0.001 0.000 0.318 102 G C 1.052 176.003 174.900 0.084 0.000 1.295 102 G CA 0.856 46.004 45.100 0.080 0.000 0.999 102 G HN 1.029 nan 8.290 nan 0.000 0.548 103 H N 1.349 120.507 119.070 0.147 0.000 2.431 103 H HA -0.071 4.485 4.556 0.001 0.000 0.297 103 H C 2.149 177.585 175.328 0.180 0.000 1.115 103 H CA 2.071 58.229 56.048 0.183 0.000 1.277 103 H CB -0.599 29.198 29.762 0.059 0.000 1.372 103 H HN 0.775 nan 8.280 nan 0.000 0.516 104 E N 0.762 120.586 120.200 -0.627 0.000 2.333 104 E HA -0.053 4.298 4.350 0.001 0.000 0.198 104 E C 2.293 178.822 176.600 -0.118 0.000 1.007 104 E CA 0.805 56.971 56.400 -0.390 0.000 0.845 104 E CB -0.053 29.424 29.700 -0.371 0.000 0.766 104 E HN 0.587 nan 8.360 nan 0.000 0.507 105 I N -0.400 120.123 120.570 -0.079 0.000 2.493 105 I HA -0.222 3.948 4.170 0.001 0.000 0.254 105 I C 1.647 177.693 176.117 -0.117 0.000 1.160 105 I CA 0.882 62.118 61.300 -0.108 0.000 1.445 105 I CB -0.275 37.623 38.000 -0.169 0.000 1.086 105 I HN 0.227 nan 8.210 nan 0.000 0.433 106 W N 0.652 121.818 121.300 -0.223 0.000 2.338 106 W HA -0.186 4.474 4.660 0.000 0.000 0.304 106 W C 1.862 178.204 176.519 -0.296 0.000 1.212 106 W CA 1.351 58.502 57.345 -0.323 0.000 1.264 106 W CB -0.525 28.593 29.460 -0.569 0.000 1.142 106 W HN 0.224 nan 8.180 nan 0.000 0.512 107 H N -2.112 117.086 119.070 0.214 0.000 2.486 107 H HA 0.246 4.802 4.556 0.001 0.000 0.284 107 H C 0.339 175.702 175.328 0.060 0.000 1.103 107 H CA -0.366 55.755 56.048 0.121 0.000 1.089 107 H CB 0.389 30.215 29.762 0.106 0.000 1.603 107 H HN -0.234 nan 8.280 nan 0.000 0.557 108 S N 0.432 116.193 115.700 0.101 0.000 2.505 108 S HA 0.149 4.620 4.470 0.001 0.000 0.276 108 S C 1.652 176.280 174.600 0.047 0.000 1.274 108 S CA -0.263 57.969 58.200 0.053 0.000 1.053 108 S CB 0.981 64.183 63.200 0.004 0.000 0.919 108 S HN 0.546 nan 8.310 nan 0.000 0.490 109 G N 3.498 112.326 108.800 0.047 0.000 2.421 109 G HA2 -0.111 3.850 3.960 0.001 0.000 0.217 109 G HA3 -0.111 3.850 3.960 0.001 0.000 0.217 109 G C 1.231 176.145 174.900 0.023 0.000 1.143 109 G CA 1.058 46.179 45.100 0.036 0.000 0.784 109 G HN 0.728 nan 8.290 nan 0.000 0.541 110 T N 0.847 115.414 114.554 0.021 0.000 2.821 110 T HA -0.071 4.279 4.350 0.001 0.000 0.267 110 T C 2.518 177.226 174.700 0.012 0.000 1.046 110 T CA 1.080 63.192 62.100 0.021 0.000 1.139 110 T CB -0.120 68.766 68.868 0.031 0.000 0.871 110 T HN 0.068 nan 8.240 nan 0.000 0.454 111 V N 1.665 121.577 119.914 -0.004 0.000 2.453 111 V HA -0.085 4.035 4.120 0.001 0.000 0.247 111 V C 2.888 178.967 176.094 -0.025 0.000 1.048 111 V CA 1.437 63.721 62.300 -0.027 0.000 1.049 111 V CB -1.139 30.650 31.823 -0.056 0.000 0.672 111 V HN 0.509 nan 8.190 nan 0.000 0.457 112 A N 0.157 122.971 122.820 -0.010 0.000 1.940 112 A HA -0.135 4.186 4.320 0.001 0.000 0.219 112 A C 2.408 179.980 177.584 -0.021 0.000 1.176 112 A CA 2.105 54.135 52.037 -0.012 0.000 0.631 112 A CB -0.673 18.334 19.000 0.011 0.000 0.814 112 A HN 0.560 nan 8.150 nan 0.000 0.446 113 A N -0.287 122.529 122.820 -0.007 0.000 1.898 113 A HA 0.231 4.552 4.320 0.001 0.000 0.216 113 A C 2.491 180.071 177.584 -0.007 0.000 1.181 113 A CA 1.880 53.913 52.037 -0.006 0.000 0.620 113 A CB -0.935 18.071 19.000 0.010 0.000 0.819 113 A HN 0.992 nan 8.150 nan 0.000 0.442 114 A N 0.059 122.882 122.820 0.006 0.000 1.877 114 A HA -0.166 4.155 4.320 0.001 0.000 0.216 114 A C 2.111 179.699 177.584 0.007 0.000 1.186 114 A CA 2.075 54.124 52.037 0.021 0.000 0.620 114 A CB -0.512 18.503 19.000 0.025 0.000 0.822 114 A HN 0.546 nan 8.150 nan 0.000 0.443 115 K N -0.797 119.591 120.400 -0.021 0.000 2.074 115 K HA -0.292 4.029 4.320 0.001 0.000 0.209 115 K C 2.278 178.850 176.600 -0.046 0.000 1.048 115 K CA 1.978 58.256 56.287 -0.015 0.000 0.926 115 K CB -0.188 32.285 32.500 -0.046 0.000 0.713 115 K HN 0.404 nan 8.250 nan 0.000 0.444 116 Q N 0.151 119.874 119.800 -0.130 0.000 2.077 116 Q HA -0.117 4.224 4.340 0.001 0.000 0.206 116 Q C 1.935 177.666 176.000 -0.449 0.000 0.989 116 Q CA 2.373 57.975 55.803 -0.334 0.000 0.853 116 Q CB -0.946 27.624 28.738 -0.280 0.000 0.907 116 Q HN 0.462 nan 8.270 nan 0.000 0.418 117 G N -1.055 107.651 108.800 -0.156 0.000 2.450 117 G HA2 -0.302 3.658 3.960 0.001 0.000 0.220 117 G HA3 -0.302 3.658 3.960 0.001 0.000 0.220 117 G C 1.288 176.199 174.900 0.018 0.000 1.130 117 G CA 0.920 46.015 45.100 -0.008 0.000 0.760 117 G HN 0.491 nan 8.290 nan 0.000 0.557 118 Y N 0.970 121.202 120.300 -0.114 0.000 2.200 118 Y HA 0.096 4.647 4.550 0.002 0.000 0.290 118 Y C 2.493 178.347 175.900 -0.076 0.000 1.137 118 Y CA 0.929 58.977 58.100 -0.087 0.000 1.163 118 Y CB -0.167 38.246 38.460 -0.078 0.000 0.988 118 Y HN 0.081 nan 8.280 nan 0.000 0.518 119 L N -0.801 120.338 121.223 -0.142 0.000 2.549 119 L HA -0.186 4.155 4.340 0.001 0.000 0.230 119 L C 1.397 178.224 176.870 -0.071 0.000 1.162 119 L CA 0.970 55.700 54.840 -0.183 0.000 0.834 119 L CB -0.559 41.378 42.059 -0.203 0.000 0.947 119 L HN 0.279 nan 8.230 nan 0.000 0.452 120 F N -0.826 119.058 119.950 -0.111 0.000 2.727 120 F HA 0.200 4.727 4.527 -0.000 0.000 0.302 120 F C 1.675 177.395 175.800 -0.135 0.000 1.097 120 F CA 0.144 58.086 58.000 -0.096 0.000 1.330 120 F CB 0.587 39.553 39.000 -0.058 0.000 1.084 120 F HN 0.221 nan 8.300 nan 0.000 0.578 121 G N 1.552 110.319 108.800 -0.054 0.000 2.141 121 G HA2 -0.266 3.695 3.960 0.001 0.000 0.242 121 G HA3 -0.266 3.695 3.960 0.001 0.000 0.242 121 G C -0.117 174.712 174.900 -0.119 0.000 0.982 121 G CA -0.242 44.769 45.100 -0.149 0.000 0.662 121 G HN 0.232 nan 8.290 nan 0.000 0.527 122 L N 0.436 121.615 121.223 -0.073 0.000 2.332 122 L HA 0.696 5.037 4.340 0.001 0.000 0.269 122 L C 0.836 177.644 176.870 -0.102 0.000 1.016 122 L CA -1.011 53.793 54.840 -0.060 0.000 0.809 122 L CB 1.739 43.803 42.059 0.009 0.000 1.280 122 L HN 0.087 nan 8.230 nan 0.000 0.447 123 S N 0.516 116.063 115.700 -0.255 0.000 2.580 123 S HA 0.677 5.148 4.470 0.001 0.000 0.274 123 S C -0.186 174.175 174.600 -0.399 0.000 1.329 123 S CA -0.490 57.314 58.200 -0.660 0.000 1.036 123 S CB 1.302 63.614 63.200 -1.480 0.000 0.919 123 S HN 0.671 nan 8.310 nan 0.000 0.515 124 A N 1.228 123.880 122.820 -0.279 0.000 2.574 124 A HA 0.836 5.157 4.320 0.001 0.000 0.297 124 A C -1.151 176.567 177.584 0.223 0.000 1.062 124 A CA -0.552 51.513 52.037 0.046 0.000 0.686 124 A CB 1.369 20.411 19.000 0.069 0.000 1.285 124 A HN 1.121 nan 8.150 nan 0.000 0.403 125 A N 0.384 123.359 122.820 0.258 0.000 2.486 125 A HA 0.917 5.238 4.320 0.001 0.000 0.300 125 A C -0.289 177.398 177.584 0.173 0.000 1.048 125 A CA 0.092 52.246 52.037 0.196 0.000 0.696 125 A CB 1.322 20.466 19.000 0.241 0.000 1.278 125 A HN 2.494 nan 8.150 nan 0.000 0.405 126 A N 1.040 123.844 122.820 -0.026 0.000 2.325 126 A HA 0.886 5.207 4.320 0.001 0.000 0.333 126 A C -1.235 176.262 177.584 -0.145 0.000 1.155 126 A CA -0.306 51.757 52.037 0.043 0.000 0.814 126 A CB 0.351 19.343 19.000 -0.013 0.000 1.206 126 A HN 0.796 nan 8.150 nan 0.000 0.482 127 F N 0.676 120.626 119.950 0.000 0.000 2.529 127 F HA 0.651 5.179 4.527 0.001 0.000 0.320 127 F C 0.439 176.248 175.800 0.016 0.000 1.118 127 F CA -0.226 57.780 58.000 0.010 0.000 0.915 127 F CB 2.630 41.646 39.000 0.026 0.000 1.161 127 F HN 0.463 nan 8.300 nan 0.000 0.445 128 S N 1.324 117.104 115.700 0.134 0.000 2.564 128 S HA 0.814 5.284 4.470 0.001 0.000 0.274 128 S C -1.130 173.514 174.600 0.074 0.000 1.124 128 S CA -0.882 57.374 58.200 0.094 0.000 0.869 128 S CB 2.350 65.568 63.200 0.030 0.000 1.105 128 S HN 0.577 nan 8.310 nan 0.000 0.472 129 V N -0.145 119.809 119.914 0.067 0.000 2.735 129 V HA 0.797 4.918 4.120 0.001 0.000 0.310 129 V C -2.902 173.189 176.094 -0.004 0.000 1.061 129 V CA -2.813 59.497 62.300 0.017 0.000 0.913 129 V CB 1.738 33.559 31.823 -0.003 0.000 1.005 129 V HN 0.687 nan 8.190 nan 0.000 0.428 130 P HA 0.311 nan 4.420 nan 0.000 0.271 130 P C -0.873 176.410 177.300 -0.029 0.000 1.218 130 P CA 0.066 63.147 63.100 -0.032 0.000 0.780 130 P CB 2.052 33.722 31.700 -0.050 0.000 0.901 131 L N 2.464 123.678 121.223 -0.015 0.000 2.816 131 L HA 0.453 4.794 4.340 0.001 0.000 0.245 131 L C -0.192 176.673 176.870 -0.008 0.000 1.687 131 L CA -0.765 54.069 54.840 -0.010 0.000 1.762 131 L CB -0.256 41.808 42.059 0.009 0.000 2.007 131 L HN 0.518 nan 8.230 nan 0.000 0.558 132 N N -0.326 118.374 118.700 0.001 0.000 2.422 132 N HA -0.029 4.712 4.740 0.001 0.000 0.289 132 N C 0.039 175.546 175.510 -0.004 0.000 1.385 132 N CA 0.418 53.470 53.050 0.003 0.000 0.639 132 N CB -0.755 37.736 38.487 0.006 0.000 0.914 132 N HN 1.092 nan 8.380 nan 0.000 0.516 133 G N 1.504 110.302 108.800 -0.002 0.000 2.698 133 G HA2 -0.237 3.724 3.960 0.001 0.000 0.200 133 G HA3 -0.237 3.724 3.960 0.001 0.000 0.200 133 G C -0.350 174.544 174.900 -0.010 0.000 2.083 133 G CA 0.150 45.246 45.100 -0.007 0.000 1.629 133 G HN 0.565 nan 8.290 nan 0.000 0.565 134 E N 0.922 121.110 120.200 -0.021 0.000 2.266 134 E HA 0.523 4.874 4.350 0.001 0.000 0.277 134 E C 0.453 177.034 176.600 -0.031 0.000 1.018 134 E CA -0.268 56.115 56.400 -0.029 0.000 0.840 134 E CB 1.695 31.368 29.700 -0.044 0.000 1.082 134 E HN 0.853 nan 8.360 nan 0.000 0.395 135 V N 1.817 121.714 119.914 -0.029 0.000 2.716 135 V HA 0.589 4.710 4.120 0.001 0.000 0.304 135 V C -2.222 173.817 176.094 -0.091 0.000 1.053 135 V CA -1.948 60.336 62.300 -0.028 0.000 0.984 135 V CB 0.929 32.760 31.823 0.012 0.000 1.021 135 V HN 0.649 nan 8.190 nan 0.000 0.467 136 P HA 0.189 nan 4.420 nan 0.000 0.271 136 P C -1.072 175.989 177.300 -0.400 0.000 1.218 136 P CA 0.185 63.053 63.100 -0.388 0.000 0.780 136 P CB 0.807 32.079 31.700 -0.714 0.000 0.901 137 D N 1.801 122.004 120.400 -0.329 0.000 2.456 137 D HA 0.134 4.775 4.640 0.001 0.000 0.219 137 D C 0.351 176.531 176.300 -0.200 0.000 1.126 137 D CA -0.576 53.326 54.000 -0.163 0.000 0.890 137 D CB -0.283 40.470 40.800 -0.077 0.000 1.025 137 D HN 0.056 nan 8.370 nan 0.000 0.511 138 F N 2.554 122.539 119.950 0.058 0.000 2.259 138 F HA 0.038 4.566 4.527 0.001 0.000 0.298 138 F C 2.504 178.348 175.800 0.073 0.000 1.088 138 F CA 0.914 58.955 58.000 0.068 0.000 1.358 138 F CB -0.382 38.660 39.000 0.070 0.000 1.040 138 F HN 0.539 nan 8.300 nan 0.000 0.505 139 A N 0.079 123.022 122.820 0.205 0.000 1.972 139 A HA -0.052 4.269 4.320 0.001 0.000 0.219 139 A C 2.519 180.174 177.584 0.117 0.000 1.169 139 A CA 1.644 53.767 52.037 0.144 0.000 0.635 139 A CB -1.501 17.563 19.000 0.105 0.000 0.810 139 A HN 0.380 nan 8.150 nan 0.000 0.446 140 G N -1.012 107.842 108.800 0.091 0.000 2.598 140 G HA2 0.099 4.060 3.960 0.001 0.000 0.215 140 G HA3 0.099 4.060 3.960 0.001 0.000 0.215 140 G C 1.287 176.277 174.900 0.149 0.000 1.131 140 G CA 0.768 45.921 45.100 0.089 0.000 0.785 140 G HN 0.445 nan 8.290 nan 0.000 0.539 141 L N -1.105 120.213 121.223 0.158 0.000 2.609 141 L HA 0.296 4.637 4.340 0.001 0.000 0.230 141 L C 2.555 179.583 176.870 0.265 0.000 1.087 141 L CA -0.195 54.786 54.840 0.235 0.000 0.874 141 L CB -0.034 42.125 42.059 0.167 0.000 1.114 141 L HN 0.096 nan 8.230 nan 0.000 0.488 142 R N 1.231 121.857 120.500 0.209 0.000 2.133 142 R HA -0.206 4.135 4.340 0.001 0.000 0.247 142 R C -0.644 175.727 176.300 0.118 0.000 1.151 142 R CA 2.017 58.215 56.100 0.163 0.000 0.971 142 R CB -0.868 29.508 30.300 0.127 0.000 0.866 142 R HN 0.219 nan 8.270 nan 0.000 0.447 143 P HA -0.105 nan 4.420 nan 0.000 0.217 143 P C 0.210 177.409 177.300 -0.169 0.000 1.151 143 P CA 1.179 64.220 63.100 -0.097 0.000 0.828 143 P CB -0.099 31.481 31.700 -0.200 0.000 0.788 144 W N -0.941 120.408 121.300 0.082 0.000 2.476 144 W HA 0.075 4.735 4.660 0.001 0.000 0.281 144 W C 2.061 178.659 176.519 0.130 0.000 1.230 144 W CA 0.275 57.678 57.345 0.096 0.000 1.287 144 W CB -0.742 28.766 29.460 0.081 0.000 1.108 144 W HN -0.166 nan 8.180 nan 0.000 0.567 145 L N -0.261 121.159 121.223 0.329 0.000 2.027 145 L HA -0.229 4.111 4.340 0.001 0.000 0.206 145 L C 2.258 179.240 176.870 0.187 0.000 1.074 145 L CA 1.166 56.159 54.840 0.256 0.000 0.745 145 L CB -1.149 41.000 42.059 0.150 0.000 0.898 145 L HN 0.034 nan 8.230 nan 0.000 0.433 146 L N -0.623 120.703 121.223 0.171 0.000 2.012 146 L HA -0.223 4.118 4.340 0.001 0.000 0.210 146 L C 2.951 179.920 176.870 0.166 0.000 1.073 146 L CA 1.076 56.053 54.840 0.229 0.000 0.748 146 L CB -0.620 41.555 42.059 0.193 0.000 0.891 146 L HN 0.280 nan 8.230 nan 0.000 0.431 147 R N 0.092 120.625 120.500 0.055 0.000 2.081 147 R HA -0.134 4.207 4.340 0.001 0.000 0.235 147 R C 2.150 178.434 176.300 -0.026 0.000 1.131 147 R CA 2.193 58.276 56.100 -0.029 0.000 0.960 147 R CB -0.842 29.358 30.300 -0.167 0.000 0.856 147 R HN 0.317 nan 8.270 nan 0.000 0.436 148 T N 1.892 116.510 114.554 0.108 0.000 2.708 148 T HA -0.080 4.271 4.350 0.001 0.000 0.266 148 T C 2.010 176.738 174.700 0.047 0.000 1.037 148 T CA 1.259 63.443 62.100 0.139 0.000 1.146 148 T CB -0.202 68.893 68.868 0.378 0.000 0.865 148 T HN 0.160 nan 8.240 nan 0.000 0.435 149 L N 0.878 122.111 121.223 0.017 0.000 2.012 149 L HA -0.127 4.214 4.340 0.001 0.000 0.210 149 L C 2.969 179.611 176.870 -0.379 0.000 1.073 149 L CA 1.483 56.183 54.840 -0.233 0.000 0.748 149 L CB -0.475 41.237 42.059 -0.578 0.000 0.891 149 L HN 0.343 nan 8.230 nan 0.000 0.431 150 E N -0.253 119.802 120.200 -0.241 0.000 2.085 150 E HA -0.219 4.131 4.350 0.001 0.000 0.194 150 E C 1.910 178.479 176.600 -0.052 0.000 0.994 150 E CA 2.065 58.455 56.400 -0.016 0.000 0.801 150 E CB 0.042 29.852 29.700 0.184 0.000 0.743 150 E HN 0.465 nan 8.360 nan 0.000 0.453 151 T N 2.054 116.536 114.554 -0.121 0.000 2.708 151 T HA -0.124 4.227 4.350 0.001 0.000 0.266 151 T C 2.104 176.772 174.700 -0.054 0.000 1.037 151 T CA 1.323 63.338 62.100 -0.141 0.000 1.146 151 T CB -0.303 68.304 68.868 -0.435 0.000 0.865 151 T HN 0.149 nan 8.240 nan 0.000 0.435 152 L N 0.482 121.649 121.223 -0.093 0.000 2.012 152 L HA -0.108 4.233 4.340 0.001 0.000 0.210 152 L C 2.612 179.354 176.870 -0.215 0.000 1.073 152 L CA 1.294 56.017 54.840 -0.195 0.000 0.748 152 L CB -0.776 41.176 42.059 -0.179 0.000 0.891 152 L HN 0.247 nan 8.230 nan 0.000 0.431 153 L N -0.472 120.721 121.223 -0.049 0.000 2.013 153 L HA -0.256 4.085 4.340 0.001 0.000 0.212 153 L C 2.664 179.594 176.870 0.100 0.000 1.073 153 L CA 1.397 56.291 54.840 0.091 0.000 0.753 153 L CB -0.570 41.530 42.059 0.069 0.000 0.890 153 L HN 0.246 nan 8.230 nan 0.000 0.432 154 R N -0.105 120.426 120.500 0.052 0.000 2.397 154 R HA -0.033 4.307 4.340 0.001 0.000 0.213 154 R C 0.603 176.931 176.300 0.046 0.000 1.102 154 R CA 0.209 56.343 56.100 0.057 0.000 1.040 154 R CB -0.457 29.869 30.300 0.043 0.000 0.844 154 R HN 0.313 nan 8.270 nan 0.000 0.478 155 L N 0.901 122.135 121.223 0.018 0.000 2.476 155 L HA 0.037 4.378 4.340 0.001 0.000 0.255 155 L C 0.835 177.777 176.870 0.119 0.000 1.218 155 L CA -0.131 54.706 54.840 -0.005 0.000 0.819 155 L CB 0.367 42.297 42.059 -0.215 0.000 1.119 155 L HN -0.068 nan 8.230 nan 0.000 0.485 156 E N 2.002 122.263 120.200 0.102 0.000 2.152 156 E HA 0.207 4.557 4.350 0.001 0.000 0.285 156 E C -0.642 176.100 176.600 0.237 0.000 1.043 156 E CA -0.164 56.316 56.400 0.132 0.000 0.839 156 E CB 0.827 30.564 29.700 0.063 0.000 1.069 156 E HN 0.321 nan 8.360 nan 0.000 0.399 157 R N 3.203 123.841 120.500 0.230 0.000 2.500 157 R HA 0.399 4.740 4.340 0.001 0.000 0.275 157 R C -1.620 174.745 176.300 0.109 0.000 1.051 157 R CA -1.402 54.815 56.100 0.195 0.000 1.088 157 R CB 0.150 30.523 30.300 0.121 0.000 1.063 157 R HN 0.365 nan 8.270 nan 0.000 0.511 158 P HA 0.204 nan 4.420 nan 0.000 0.276 158 P C -1.187 176.270 177.300 0.262 0.000 1.244 158 P CA -0.286 62.853 63.100 0.065 0.000 0.801 158 P CB 0.591 32.289 31.700 -0.003 0.000 1.006 159 F N -0.321 119.785 119.950 0.261 0.000 2.599 159 F HA 0.658 5.186 4.527 0.002 0.000 0.311 159 F C -1.647 174.154 175.800 0.002 0.000 1.076 159 F CA -1.760 56.315 58.000 0.125 0.000 0.937 159 F CB 1.179 40.229 39.000 0.083 0.000 1.282 159 F HN 0.111 nan 8.300 nan 0.000 0.460 160 L N 3.758 124.990 121.223 0.014 0.000 2.442 160 L HA 0.752 5.093 4.340 0.001 0.000 0.261 160 L C -1.766 175.090 176.870 -0.023 0.000 1.000 160 L CA -0.525 54.203 54.840 -0.186 0.000 0.882 160 L CB 1.281 42.850 42.059 -0.816 0.000 1.207 160 L HN 0.627 nan 8.230 nan 0.000 0.443 161 V N 3.866 123.845 119.914 0.109 0.000 2.540 161 V HA 0.517 4.637 4.120 0.001 0.000 0.302 161 V C -0.331 175.711 176.094 -0.087 0.000 1.035 161 V CA -0.756 61.561 62.300 0.029 0.000 0.873 161 V CB 2.028 33.897 31.823 0.076 0.000 0.992 161 V HN 0.732 nan 8.190 nan 0.000 0.428 162 N N 3.228 121.856 118.700 -0.121 0.000 2.422 162 N HA 0.509 5.250 4.740 0.001 0.000 0.266 162 N C -1.093 174.269 175.510 -0.247 0.000 1.007 162 N CA -0.107 52.839 53.050 -0.174 0.000 0.941 162 N CB 1.510 39.915 38.487 -0.136 0.000 1.115 162 N HN 0.414 nan 8.380 nan 0.000 0.492 163 V N 3.654 123.352 119.914 -0.359 0.000 2.409 163 V HA 0.433 4.554 4.120 0.001 0.000 0.291 163 V C -0.560 175.382 176.094 -0.253 0.000 1.020 163 V CA -0.892 61.164 62.300 -0.407 0.000 0.848 163 V CB 1.294 32.672 31.823 -0.742 0.000 0.990 163 V HN 0.670 nan 8.190 nan 0.000 0.430 164 N N 4.056 122.643 118.700 -0.188 0.000 2.372 164 N HA 0.749 5.490 4.740 0.001 0.000 0.285 164 N C -1.277 174.169 175.510 -0.106 0.000 1.008 164 N CA -0.429 52.555 53.050 -0.109 0.000 0.880 164 N CB 1.914 40.343 38.487 -0.097 0.000 1.239 164 N HN 0.505 nan 8.380 nan 0.000 0.484 165 L N 3.656 124.848 121.223 -0.052 0.000 2.322 165 L HA 0.607 4.947 4.340 0.001 0.000 0.281 165 L C -2.057 174.748 176.870 -0.109 0.000 1.014 165 L CA -1.682 53.115 54.840 -0.070 0.000 0.815 165 L CB 1.573 43.645 42.059 0.022 0.000 1.247 165 L HN 0.411 nan 8.230 nan 0.000 0.421 166 P HA 0.162 nan 4.420 nan 0.000 0.274 166 P C 0.849 178.041 177.300 -0.180 0.000 1.246 166 P CA -0.487 62.506 63.100 -0.178 0.000 0.795 166 P CB 1.073 32.636 31.700 -0.228 0.000 1.006 167 L N 0.040 121.168 121.223 -0.159 0.000 2.189 167 L HA -0.132 4.209 4.340 0.001 0.000 0.214 167 L C 1.203 177.980 176.870 -0.155 0.000 1.097 167 L CA 1.799 56.547 54.840 -0.154 0.000 0.764 167 L CB -0.573 41.407 42.059 -0.131 0.000 0.900 167 L HN 0.400 nan 8.230 nan 0.000 0.436 168 R N -1.246 119.142 120.500 -0.187 0.000 2.985 168 R HA 0.275 4.616 4.340 0.001 0.000 0.259 168 R C -2.472 173.630 176.300 -0.331 0.000 1.815 168 R CA -1.394 54.596 56.100 -0.184 0.000 1.278 168 R CB 0.834 31.061 30.300 -0.121 0.000 1.403 168 R HN -0.121 nan 8.270 nan 0.000 0.534 169 P HA -0.045 nan 4.420 nan 0.000 0.271 169 P C -0.073 176.710 177.300 -0.861 0.000 1.238 169 P CA -0.067 62.438 63.100 -0.992 0.000 0.794 169 P CB 0.635 31.224 31.700 -1.853 0.000 0.959 170 K N -0.942 118.907 120.400 -0.918 0.000 2.614 170 K HA 0.499 4.820 4.320 0.001 0.000 0.190 170 K C -0.081 176.279 176.600 -0.399 0.000 1.255 170 K CA -0.404 55.604 56.287 -0.465 0.000 1.099 170 K CB 0.113 32.335 32.500 -0.464 0.000 1.023 170 K HN 0.613 nan 8.250 nan 0.000 0.576 171 G N 1.043 109.468 108.800 -0.624 0.000 2.358 171 G HA2 0.240 4.201 3.960 0.001 0.000 0.303 171 G HA3 0.240 4.201 3.960 0.001 0.000 0.303 171 G C -2.277 172.829 174.900 0.343 0.000 1.537 171 G CA -1.034 44.171 45.100 0.175 0.000 0.928 171 G HN 0.142 nan 8.290 nan 0.000 0.656 172 F N 0.718 120.903 119.950 0.391 0.000 2.480 172 F HA 0.906 5.434 4.527 0.001 0.000 0.329 172 F C -0.642 175.196 175.800 0.064 0.000 1.091 172 F CA -0.979 57.133 58.000 0.187 0.000 0.972 172 F CB 1.434 40.535 39.000 0.167 0.000 1.150 172 F HN 0.463 nan 8.300 nan 0.000 0.467 173 L N 4.618 125.519 121.223 -0.536 0.000 2.505 173 L HA 0.305 4.646 4.340 0.001 0.000 0.259 173 L C -1.602 174.882 176.870 -0.643 0.000 0.952 173 L CA -0.650 53.969 54.840 -0.367 0.000 0.840 173 L CB 2.085 43.975 42.059 -0.281 0.000 1.358 173 L HN 0.677 nan 8.230 nan 0.000 0.409 174 W N 1.473 122.657 121.300 -0.193 0.000 2.315 174 W HA 0.564 5.225 4.660 0.001 0.000 0.316 174 W C 0.483 176.916 176.519 -0.144 0.000 1.211 174 W CA 0.030 57.276 57.345 -0.166 0.000 1.201 174 W CB 1.685 31.131 29.460 -0.023 0.000 1.184 174 W HN 0.433 nan 8.180 nan 0.000 0.544 175 T N -0.009 114.591 114.554 0.076 0.000 2.887 175 T HA 0.733 5.084 4.350 0.001 0.000 0.292 175 T C -0.510 174.208 174.700 0.031 0.000 1.087 175 T CA -1.438 60.677 62.100 0.026 0.000 1.009 175 T CB 1.880 70.734 68.868 -0.025 0.000 1.203 175 T HN 0.545 nan 8.240 nan 0.000 0.518 176 R N 0.419 120.924 120.500 0.007 0.000 2.720 176 R HA 0.558 4.899 4.340 0.001 0.000 0.272 176 R C -0.246 176.053 176.300 -0.001 0.000 0.991 176 R CA -0.989 55.111 56.100 -0.001 0.000 1.010 176 R CB 1.192 31.485 30.300 -0.011 0.000 1.141 176 R HN 0.814 nan 8.270 nan 0.000 0.494 177 Q N 1.575 121.373 119.800 -0.004 0.000 2.352 177 Q HA 0.060 4.400 4.340 0.001 0.000 0.260 177 Q C -0.652 175.372 176.000 0.039 0.000 0.976 177 Q CA -0.186 55.622 55.803 0.009 0.000 0.881 177 Q CB 1.158 29.894 28.738 -0.003 0.000 1.235 177 Q HN 0.663 nan 8.270 nan 0.000 0.419 178 S N 3.018 118.755 115.700 0.062 0.000 2.510 178 S HA 0.304 4.775 4.470 0.001 0.000 0.279 178 S C -0.733 173.940 174.600 0.122 0.000 1.284 178 S CA -0.636 57.615 58.200 0.086 0.000 1.059 178 S CB 0.252 63.514 63.200 0.105 0.000 0.901 178 S HN 0.446 nan 8.310 nan 0.000 0.491 179 V N 7.180 127.159 119.914 0.108 0.000 2.483 179 V HA 0.611 4.731 4.120 0.001 0.000 0.297 179 V C -0.024 176.140 176.094 0.117 0.000 1.027 179 V CA -0.765 61.617 62.300 0.137 0.000 0.855 179 V CB 1.366 33.255 31.823 0.111 0.000 0.995 179 V HN 0.886 nan 8.190 nan 0.000 0.424 180 R N 2.317 122.916 120.500 0.166 0.000 2.771 180 R HA 0.832 5.173 4.340 0.001 0.000 0.274 180 R C -0.416 175.976 176.300 0.154 0.000 0.987 180 R CA -0.663 55.491 56.100 0.090 0.000 0.908 180 R CB 2.540 32.821 30.300 -0.032 0.000 1.213 180 R HN 0.798 nan 8.270 nan 0.000 0.468 181 A N 1.492 124.339 122.820 0.045 0.000 2.296 181 A HA 0.587 4.908 4.320 0.001 0.000 0.264 181 A C -1.152 176.450 177.584 0.029 0.000 1.097 181 A CA 0.190 52.286 52.037 0.098 0.000 0.811 181 A CB 0.351 19.370 19.000 0.033 0.000 1.072 181 A HN 0.588 nan 8.150 nan 0.000 0.495 182 Y N -1.464 118.832 120.300 -0.008 0.000 2.644 182 Y HA 0.510 5.061 4.550 0.002 0.000 0.338 182 Y C -0.097 175.812 175.900 0.015 0.000 1.119 182 Y CA -0.631 57.465 58.100 -0.006 0.000 1.060 182 Y CB 1.891 40.339 38.460 -0.019 0.000 1.294 182 Y HN 0.745 nan 8.280 nan 0.000 0.472 183 E N 0.301 120.610 120.200 0.180 0.000 2.155 183 E HA 0.438 4.789 4.350 0.001 0.000 0.264 183 E C -0.233 176.483 176.600 0.194 0.000 0.886 183 E CA -0.686 55.793 56.400 0.131 0.000 0.752 183 E CB 1.107 30.849 29.700 0.070 0.000 1.133 183 E HN 0.895 nan 8.360 nan 0.000 0.414 184 G N 4.172 113.085 108.800 0.189 0.000 3.090 184 G HA2 0.104 4.065 3.960 0.001 0.000 0.259 184 G HA3 0.104 4.065 3.960 0.001 0.000 0.259 184 G C 0.293 175.346 174.900 0.255 0.000 0.797 184 G CA -0.375 44.885 45.100 0.268 0.000 2.032 184 G HN 0.388 nan 8.290 nan 0.000 0.614 185 V N 0.959 121.024 119.914 0.252 0.000 2.539 185 V HA 0.040 4.161 4.120 0.001 0.000 0.300 185 V C 0.336 176.607 176.094 0.294 0.000 1.019 185 V CA 0.262 62.686 62.300 0.208 0.000 1.160 185 V CB 0.751 32.662 31.823 0.147 0.000 0.901 185 V HN 0.233 nan 8.190 nan 0.000 0.481 186 V N 7.175 127.224 119.914 0.225 0.000 2.524 186 V HA 0.531 4.652 4.120 0.001 0.000 0.297 186 V C -0.393 175.848 176.094 0.245 0.000 1.035 186 V CA -0.364 62.091 62.300 0.258 0.000 0.867 186 V CB 1.795 33.701 31.823 0.139 0.000 1.004 186 V HN 0.696 nan 8.190 nan 0.000 0.426 187 I N 6.524 127.287 120.570 0.321 0.000 2.466 187 I HA 0.477 4.648 4.170 0.001 0.000 0.289 187 I C -2.543 173.742 176.117 0.280 0.000 1.026 187 I CA -2.032 59.428 61.300 0.267 0.000 1.078 187 I CB 2.662 40.795 38.000 0.221 0.000 1.249 187 I HN 0.408 nan 8.210 nan 0.000 0.429 188 P HA 0.369 nan 4.420 nan 0.000 0.270 188 P C -0.115 177.090 177.300 -0.158 0.000 1.223 188 P CA -0.150 62.901 63.100 -0.081 0.000 0.785 188 P CB 0.789 32.436 31.700 -0.089 0.000 0.923 189 G N -0.099 108.386 108.800 -0.525 0.000 2.451 189 G HA2 0.552 4.513 3.960 0.001 0.000 0.292 189 G HA3 0.552 4.513 3.960 0.001 0.000 0.292 189 G C -2.010 172.223 174.900 -1.111 0.000 1.427 189 G CA -0.706 44.029 45.100 -0.609 0.000 0.792 189 G HN 0.585 nan 8.290 nan 0.000 0.498 190 E N -0.765 119.024 120.200 -0.684 0.000 2.433 190 E HA 0.593 4.944 4.350 0.001 0.000 0.278 190 E C -1.551 175.164 176.600 0.192 0.000 0.976 190 E CA -0.990 55.208 56.400 -0.335 0.000 0.793 190 E CB 2.161 31.768 29.700 -0.156 0.000 1.311 190 E HN 0.539 nan 8.360 nan 0.000 0.460 191 D N 0.212 120.813 120.400 0.335 0.000 2.294 191 D HA 0.221 4.862 4.640 0.001 0.000 0.250 191 D C -1.339 175.038 176.300 0.127 0.000 1.058 191 D CA -2.018 52.136 54.000 0.255 0.000 0.950 191 D CB 0.693 41.581 40.800 0.147 0.000 1.158 191 D HN 0.225 nan 8.370 nan 0.000 0.453 192 P HA -0.258 nan 4.420 nan 0.000 0.218 192 P C 1.336 178.663 177.300 0.045 0.000 1.154 192 P CA 1.438 64.577 63.100 0.065 0.000 0.872 192 P CB -0.011 31.723 31.700 0.056 0.000 0.790 193 M N -1.609 118.015 119.600 0.041 0.000 2.763 193 M HA 0.026 4.507 4.480 0.001 0.000 0.244 193 M C 1.376 177.689 176.300 0.023 0.000 1.065 193 M CA 1.345 56.661 55.300 0.027 0.000 1.070 193 M CB -0.984 31.628 32.600 0.020 0.000 1.494 193 M HN 0.178 nan 8.290 nan 0.000 0.546 194 G N 1.056 109.872 108.800 0.027 0.000 2.179 194 G HA2 -0.265 3.696 3.960 0.001 0.000 0.260 194 G HA3 -0.265 3.696 3.960 0.001 0.000 0.260 194 G C 0.137 175.040 174.900 0.005 0.000 0.977 194 G CA -0.138 44.969 45.100 0.011 0.000 0.641 194 G HN 0.450 nan 8.290 nan 0.000 0.533 195 R N 1.648 122.164 120.500 0.026 0.000 2.389 195 R HA 0.391 4.732 4.340 0.001 0.000 0.295 195 R C -2.115 174.203 176.300 0.030 0.000 1.075 195 R CA -1.177 54.938 56.100 0.026 0.000 1.005 195 R CB 1.024 31.349 30.300 0.041 0.000 0.987 195 R HN 0.235 nan 8.270 nan 0.000 0.452 196 P HA 0.242 nan 4.420 nan 0.000 0.279 196 P C -1.089 176.137 177.300 -0.124 0.000 1.252 196 P CA -0.160 62.837 63.100 -0.172 0.000 0.811 196 P CB 0.836 32.415 31.700 -0.200 0.000 1.035 197 F N -0.998 118.748 119.950 -0.339 0.000 2.877 197 F HA 0.609 5.137 4.527 0.001 0.000 0.319 197 F C -2.150 173.349 175.800 -0.502 0.000 1.174 197 F CA -1.423 56.349 58.000 -0.380 0.000 0.903 197 F CB 0.568 39.400 39.000 -0.281 0.000 1.357 197 F HN 0.120 nan 8.300 nan 0.000 0.472 198 Y N 0.133 120.577 120.300 0.240 0.000 2.409 198 Y HA 0.457 5.008 4.550 0.002 0.000 0.343 198 Y C -1.297 174.787 175.900 0.307 0.000 0.973 198 Y CA -0.998 57.195 58.100 0.156 0.000 1.064 198 Y CB 1.724 40.251 38.460 0.111 0.000 1.207 198 Y HN 0.630 nan 8.280 nan 0.000 0.452 199 W N 4.686 126.263 121.300 0.462 0.000 2.342 199 W HA 0.353 5.014 4.660 0.001 0.000 0.310 199 W C -0.671 176.072 176.519 0.373 0.000 1.128 199 W CA -0.553 57.035 57.345 0.405 0.000 1.322 199 W CB 0.562 30.198 29.460 0.293 0.000 1.251 199 W HN 0.442 nan 8.180 nan 0.000 0.439 200 F N 4.384 124.576 119.950 0.403 0.000 2.391 200 F HA 0.616 5.143 4.527 0.001 0.000 0.359 200 F C 0.110 176.052 175.800 0.237 0.000 1.122 200 F CA -0.744 57.402 58.000 0.244 0.000 1.120 200 F CB 0.610 39.697 39.000 0.146 0.000 1.142 200 F HN 0.338 nan 8.300 nan 0.000 0.483 201 A N 8.523 131.415 122.820 0.120 0.000 2.943 201 A HA 0.405 4.726 4.320 0.001 0.000 0.327 201 A C -2.896 174.624 177.584 -0.106 0.000 1.141 201 A CA -1.398 50.583 52.037 -0.093 0.000 0.773 201 A CB 0.031 19.047 19.000 0.026 0.000 1.143 201 A HN 0.494 nan 8.150 nan 0.000 0.463 202 P HA 0.298 nan 4.420 nan 0.000 0.271 202 P C -0.696 176.679 177.300 0.126 0.000 1.220 202 P CA 0.077 63.161 63.100 -0.025 0.000 0.768 202 P CB 0.762 32.340 31.700 -0.202 0.000 0.848 203 R N 3.838 124.440 120.500 0.170 0.000 2.513 203 R HA 0.593 4.934 4.340 0.001 0.000 0.301 203 R C -2.739 173.438 176.300 -0.204 0.000 0.968 203 R CA -2.427 53.689 56.100 0.026 0.000 0.872 203 R CB 1.472 31.764 30.300 -0.012 0.000 1.177 203 R HN 0.231 nan 8.270 nan 0.000 0.444 204 P HA -0.011 nan 4.420 nan 0.000 0.270 204 P C 0.059 177.130 177.300 -0.381 0.000 1.223 204 P CA -0.276 62.281 63.100 -0.904 0.000 0.785 204 P CB 0.880 32.108 31.700 -0.785 0.000 0.923 205 L N 1.174 122.216 121.223 -0.302 0.000 2.851 205 L HA 0.259 4.600 4.340 0.001 0.000 0.237 205 L C 0.871 177.675 176.870 -0.110 0.000 1.257 205 L CA 0.088 54.839 54.840 -0.149 0.000 1.061 205 L CB -0.829 41.171 42.059 -0.098 0.000 1.372 205 L HN 0.540 nan 8.230 nan 0.000 0.493 206 K N -0.658 119.670 120.400 -0.120 0.000 3.468 206 K HA 0.057 4.378 4.320 0.001 0.000 0.426 206 K C -1.439 175.123 176.600 -0.063 0.000 1.188 206 K CA -0.499 55.745 56.287 -0.071 0.000 0.959 206 K CB 0.588 33.057 32.500 -0.052 0.000 1.283 206 K HN -0.066 nan 8.250 nan 0.000 0.450 207 E N 1.246 121.433 120.200 -0.022 0.000 2.408 207 E HA 0.482 4.833 4.350 0.001 0.000 0.259 207 E C -0.012 176.610 176.600 0.036 0.000 1.110 207 E CA 0.461 56.868 56.400 0.012 0.000 0.929 207 E CB 0.569 30.296 29.700 0.044 0.000 0.971 207 E HN 0.656 nan 8.360 nan 0.000 0.438 208 A N 2.303 125.169 122.820 0.076 0.000 2.511 208 A HA 0.009 4.330 4.320 0.001 0.000 0.242 208 A C 0.166 177.814 177.584 0.106 0.000 1.069 208 A CA -0.057 52.038 52.037 0.098 0.000 0.763 208 A CB -0.076 19.009 19.000 0.142 0.000 1.001 208 A HN 0.594 nan 8.150 nan 0.000 0.498 209 E N 0.996 121.203 120.200 0.011 0.000 2.470 209 E HA 0.072 4.423 4.350 0.001 0.000 0.258 209 E C -0.063 176.361 176.600 -0.293 0.000 1.295 209 E CA 0.127 56.462 56.400 -0.108 0.000 1.032 209 E CB 0.348 29.983 29.700 -0.108 0.000 0.980 209 E HN 0.751 nan 8.360 nan 0.000 0.500 210 E N -0.852 118.984 120.200 -0.607 0.000 2.319 210 E HA 0.292 4.642 4.350 0.001 0.000 0.268 210 E C 0.483 176.710 176.600 -0.622 0.000 1.050 210 E CA 0.191 55.855 56.400 -1.228 0.000 0.878 210 E CB 1.171 30.091 29.700 -1.300 0.000 1.066 210 E HN 0.748 nan 8.360 nan 0.000 0.406 211 G N 1.868 110.355 108.800 -0.522 0.000 2.179 211 G HA2 -0.306 3.654 3.960 0.001 0.000 0.260 211 G HA3 -0.306 3.654 3.960 0.001 0.000 0.260 211 G C 0.471 175.340 174.900 -0.052 0.000 0.977 211 G CA 0.667 45.649 45.100 -0.196 0.000 0.641 211 G HN 0.656 nan 8.290 nan 0.000 0.533 212 T N -0.790 113.763 114.554 -0.002 0.000 2.882 212 T HA 0.496 4.847 4.350 0.001 0.000 0.287 212 T C 1.533 176.300 174.700 0.110 0.000 0.992 212 T CA 0.617 62.748 62.100 0.051 0.000 1.076 212 T CB 1.607 70.510 68.868 0.059 0.000 0.961 212 T HN 0.334 nan 8.240 nan 0.000 0.490 213 D N 2.913 123.342 120.400 0.048 0.000 2.149 213 D HA -0.275 4.366 4.640 0.001 0.000 0.194 213 D C 1.797 178.123 176.300 0.043 0.000 1.001 213 D CA 1.388 55.398 54.000 0.016 0.000 0.849 213 D CB -0.332 40.453 40.800 -0.025 0.000 0.939 213 D HN 0.711 nan 8.370 nan 0.000 0.449 214 R N -1.098 119.448 120.500 0.077 0.000 2.092 214 R HA -0.081 4.259 4.340 0.001 0.000 0.231 214 R C 2.262 178.621 176.300 0.098 0.000 1.119 214 R CA 1.209 57.353 56.100 0.073 0.000 0.970 214 R CB -0.506 29.849 30.300 0.092 0.000 0.864 214 R HN 0.357 nan 8.270 nan 0.000 0.440 215 W N 0.864 122.149 121.300 -0.024 0.000 2.354 215 W HA -0.146 4.514 4.660 0.001 0.000 0.315 215 W C 2.041 178.554 176.519 -0.011 0.000 1.206 215 W CA 2.096 59.429 57.345 -0.020 0.000 1.290 215 W CB -0.528 28.914 29.460 -0.031 0.000 1.152 215 W HN 0.166 nan 8.180 nan 0.000 0.489 216 A N 0.196 123.133 122.820 0.194 0.000 1.869 216 A HA -0.292 4.029 4.320 0.001 0.000 0.218 216 A C 2.055 179.581 177.584 -0.097 0.000 1.203 216 A CA 3.017 55.068 52.037 0.023 0.000 0.638 216 A CB -1.476 17.570 19.000 0.077 0.000 0.831 216 A HN 0.228 nan 8.150 nan 0.000 0.450 217 V N -0.194 119.669 119.914 -0.084 0.000 2.324 217 V HA -0.323 3.798 4.120 0.001 0.000 0.250 217 V C 3.032 179.023 176.094 -0.173 0.000 1.060 217 V CA 2.242 64.469 62.300 -0.121 0.000 1.042 217 V CB -1.254 30.513 31.823 -0.093 0.000 0.650 217 V HN 0.678 nan 8.190 nan 0.000 0.450 218 A N -0.966 121.731 122.820 -0.204 0.000 1.972 218 A HA -0.188 4.133 4.320 0.001 0.000 0.219 218 A C 1.960 179.359 177.584 -0.308 0.000 1.169 218 A CA 1.245 53.141 52.037 -0.235 0.000 0.635 218 A CB -0.317 18.542 19.000 -0.235 0.000 0.810 218 A HN 0.547 nan 8.150 nan 0.000 0.446 219 Q N -0.932 118.613 119.800 -0.425 0.000 2.373 219 Q HA 0.195 4.536 4.340 0.001 0.000 0.206 219 Q C 1.065 176.889 176.000 -0.294 0.000 0.942 219 Q CA 0.612 56.185 55.803 -0.384 0.000 0.953 219 Q CB -0.405 27.992 28.738 -0.568 0.000 1.022 219 Q HN 0.945 nan 8.270 nan 0.000 0.502 220 G N 0.655 109.272 108.800 -0.306 0.000 2.153 220 G HA2 -0.281 3.680 3.960 0.001 0.000 0.252 220 G HA3 -0.281 3.680 3.960 0.001 0.000 0.252 220 G C -0.278 174.284 174.900 -0.564 0.000 0.994 220 G CA -0.082 44.772 45.100 -0.409 0.000 0.698 220 G HN 0.288 nan 8.290 nan 0.000 0.521 221 F N -0.477 119.284 119.950 -0.314 0.000 2.425 221 F HA 0.597 5.125 4.527 0.001 0.000 0.331 221 F C 0.889 176.494 175.800 -0.326 0.000 1.085 221 F CA -0.965 56.849 58.000 -0.310 0.000 1.028 221 F CB 1.855 40.720 39.000 -0.225 0.000 1.177 221 F HN -0.030 nan 8.300 nan 0.000 0.487 222 V N 2.315 122.131 119.914 -0.164 0.000 2.572 222 V HA 0.159 4.280 4.120 0.001 0.000 0.291 222 V C 0.120 176.008 176.094 -0.343 0.000 1.039 222 V CA -0.104 62.061 62.300 -0.226 0.000 1.055 222 V CB 1.169 32.911 31.823 -0.134 0.000 0.969 222 V HN 0.745 nan 8.190 nan 0.000 0.482 223 S N 4.206 119.712 115.700 -0.324 0.000 2.451 223 S HA 0.773 5.244 4.470 0.001 0.000 0.301 223 S C -0.272 174.050 174.600 -0.463 0.000 1.116 223 S CA -0.172 57.808 58.200 -0.368 0.000 1.093 223 S CB 1.172 64.255 63.200 -0.194 0.000 1.017 223 S HN 1.110 nan 8.310 nan 0.000 0.482 224 A N 4.407 126.875 122.820 -0.586 0.000 2.466 224 A HA 0.613 4.934 4.320 0.001 0.000 0.291 224 A C -0.216 177.279 177.584 -0.147 0.000 1.234 224 A CA -0.615 51.109 52.037 -0.520 0.000 0.752 224 A CB 0.801 19.179 19.000 -1.036 0.000 1.153 224 A HN 0.689 nan 8.150 nan 0.000 0.458 225 T N 5.623 120.134 114.554 -0.071 0.000 2.795 225 T HA 0.593 4.943 4.350 0.001 0.000 0.282 225 T C -2.730 172.002 174.700 0.052 0.000 0.980 225 T CA -1.102 61.011 62.100 0.023 0.000 1.012 225 T CB 1.388 70.231 68.868 -0.041 0.000 0.936 225 T HN 0.509 nan 8.240 nan 0.000 0.457 226 P HA 0.399 nan 4.420 nan 0.000 0.290 226 P C -0.920 176.349 177.300 -0.052 0.000 1.276 226 P CA -0.535 62.582 63.100 0.028 0.000 0.808 226 P CB 0.977 32.681 31.700 0.006 0.000 0.966 227 L N 3.662 124.819 121.223 -0.110 0.000 2.325 227 L HA 0.567 4.908 4.340 0.001 0.000 0.278 227 L C 1.289 178.051 176.870 -0.180 0.000 1.023 227 L CA -1.024 53.723 54.840 -0.154 0.000 0.811 227 L CB 1.510 43.458 42.059 -0.186 0.000 1.249 227 L HN 0.376 nan 8.230 nan 0.000 0.431 228 R N 2.632 123.041 120.500 -0.151 0.000 2.573 228 R HA 0.476 4.817 4.340 0.001 0.000 0.272 228 R C -0.039 176.188 176.300 -0.121 0.000 1.009 228 R CA -0.767 55.263 56.100 -0.117 0.000 1.059 228 R CB 1.337 31.591 30.300 -0.077 0.000 1.112 228 R HN 0.656 nan 8.270 nan 0.000 0.517 229 L N -0.289 120.902 121.223 -0.053 0.000 2.298 229 L HA 0.086 4.427 4.340 0.001 0.000 0.209 229 L C 0.480 177.333 176.870 -0.029 0.000 1.084 229 L CA 0.351 55.177 54.840 -0.025 0.000 0.816 229 L CB -0.047 42.057 42.059 0.075 0.000 0.967 229 L HN 0.728 nan 8.230 nan 0.000 0.460 230 D N 0.581 120.972 120.400 -0.015 0.000 2.317 230 D HA 0.118 4.759 4.640 0.001 0.000 0.252 230 D C 0.519 176.811 176.300 -0.013 0.000 1.174 230 D CA 0.138 54.136 54.000 -0.004 0.000 0.866 230 D CB 1.286 42.091 40.800 0.009 0.000 1.127 230 D HN 0.041 nan 8.370 nan 0.000 0.467 231 L N 2.922 124.150 121.223 0.007 0.000 2.653 231 L HA 0.138 4.478 4.340 0.001 0.000 0.231 231 L C 0.762 177.669 176.870 0.062 0.000 1.153 231 L CA -0.146 54.716 54.840 0.036 0.000 0.933 231 L CB -0.093 42.018 42.059 0.086 0.000 1.175 231 L HN 0.243 nan 8.230 nan 0.000 0.473 232 T N -0.222 114.357 114.554 0.042 0.000 2.918 232 T HA 0.016 4.367 4.350 0.001 0.000 0.302 232 T C 0.059 174.782 174.700 0.039 0.000 1.045 232 T CA -0.072 62.053 62.100 0.041 0.000 1.114 232 T CB 1.358 70.244 68.868 0.030 0.000 0.965 232 T HN 0.005 nan 8.240 nan 0.000 0.540 233 D N 1.515 121.938 120.400 0.040 0.000 2.485 233 D HA 0.212 4.853 4.640 0.001 0.000 0.221 233 D C 0.854 177.169 176.300 0.025 0.000 1.112 233 D CA -0.673 53.348 54.000 0.034 0.000 0.911 233 D CB 0.703 41.525 40.800 0.037 0.000 1.019 233 D HN 0.425 nan 8.370 nan 0.000 0.516 234 E N 0.591 120.803 120.200 0.020 0.000 2.160 234 E HA -0.217 4.134 4.350 0.001 0.000 0.195 234 E C 1.970 178.578 176.600 0.013 0.000 0.991 234 E CA 1.681 58.090 56.400 0.015 0.000 0.810 234 E CB -0.784 28.923 29.700 0.011 0.000 0.742 234 E HN 0.595 nan 8.360 nan 0.000 0.466 235 T N -0.970 113.592 114.554 0.013 0.000 2.946 235 T HA -0.119 4.232 4.350 0.001 0.000 0.271 235 T C 1.411 176.117 174.700 0.011 0.000 1.104 235 T CA 0.721 62.828 62.100 0.011 0.000 1.114 235 T CB -0.075 68.800 68.868 0.011 0.000 0.867 235 T HN -0.033 nan 8.240 nan 0.000 0.513 236 R N 0.672 121.180 120.500 0.014 0.000 2.466 236 R HA 0.538 4.879 4.340 0.001 0.000 0.279 236 R C 0.108 176.415 176.300 0.012 0.000 0.976 236 R CA -0.064 56.044 56.100 0.013 0.000 1.081 236 R CB -0.363 29.947 30.300 0.016 0.000 1.215 236 R HN 0.461 nan 8.270 nan 0.000 0.546 237 L N 0.000 121.230 121.223 0.012 0.000 2.949 237 L HA 0.000 4.341 4.340 0.001 0.000 0.249 237 L CA 0.000 54.846 54.840 0.010 0.000 0.813 237 L CB 0.000 42.066 42.059 0.012 0.000 0.961 237 L HN 0.000 nan 8.230 nan 0.000 0.502