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 1v9c_1_A DATA FIRST_RESID 6 DATA SEQUENCE RAIEEESFRI VDQEAGPHGF SPLEWPVVRR MIHATADFEY KALTRFSQGA DATA SEQUENCE VEAGLKAIQA GARILVDARM IACGLNPERL RLFGNEVVEL LAHPEVVARX DATA SEQUENCE XXXXXTRAEA AVAYAWEKGL LDGAIVGVGN APTFLLALVE AIRQGARPAL DATA SEQUENCE VLGMPVGFVN VLEAKRALME APVPWIVTEG RKGGSTLVVA ALHALIRLAA DATA SEQUENCE DGGV 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.266 176.300 -0.056 0.000 0.893 6 R CA 0.000 56.076 56.100 -0.040 0.000 0.921 6 R CB 0.000 30.280 30.300 -0.033 0.000 0.687 7 A N 0.708 123.497 122.820 -0.050 0.000 2.235 7 A HA 0.125 4.447 4.320 0.003 0.000 0.208 7 A C 1.663 179.191 177.584 -0.093 0.000 1.172 7 A CA 0.582 52.582 52.037 -0.062 0.000 0.786 7 A CB -0.671 18.308 19.000 -0.036 0.000 0.804 7 A HN 0.514 nan 8.150 nan 0.000 0.479 8 I N -0.437 120.080 120.570 -0.088 0.000 2.236 8 I HA -0.319 3.853 4.170 0.003 0.000 0.249 8 I C 2.424 178.428 176.117 -0.189 0.000 1.102 8 I CA 1.815 63.057 61.300 -0.096 0.000 1.365 8 I CB -0.283 37.677 38.000 -0.066 0.000 1.051 8 I HN 0.372 nan 8.210 nan 0.000 0.420 9 E N 1.379 121.420 120.200 -0.265 0.000 2.038 9 E HA -0.246 4.106 4.350 0.003 0.000 0.195 9 E C 1.981 178.086 176.600 -0.824 0.000 1.000 9 E CA 1.722 57.773 56.400 -0.581 0.000 0.803 9 E CB -0.043 29.397 29.700 -0.434 0.000 0.750 9 E HN 0.470 nan 8.360 nan 0.000 0.448 10 E N 0.100 120.076 120.200 -0.374 0.000 2.038 10 E HA -0.220 4.132 4.350 0.003 0.000 0.195 10 E C 2.202 178.739 176.600 -0.104 0.000 1.000 10 E CA 1.415 57.716 56.400 -0.165 0.000 0.803 10 E CB -0.209 29.465 29.700 -0.043 0.000 0.750 10 E HN 0.378 nan 8.360 nan 0.000 0.448 11 E N 0.450 120.596 120.200 -0.090 0.000 2.153 11 E HA -0.155 4.197 4.350 0.003 0.000 0.194 11 E C 2.146 178.742 176.600 -0.005 0.000 0.988 11 E CA 0.768 57.155 56.400 -0.021 0.000 0.811 11 E CB -0.067 29.624 29.700 -0.014 0.000 0.746 11 E HN 0.038 nan 8.360 nan 0.000 0.466 12 S N -0.013 115.629 115.700 -0.096 0.000 2.368 12 S HA -0.104 4.368 4.470 0.003 0.000 0.224 12 S C 1.686 176.361 174.600 0.125 0.000 1.029 12 S CA 0.876 59.071 58.200 -0.008 0.000 0.988 12 S CB -0.256 62.924 63.200 -0.033 0.000 0.838 12 S HN 0.289 nan 8.310 nan 0.000 0.462 13 F N 1.473 121.425 119.950 0.002 0.000 2.234 13 F HA -0.016 4.514 4.527 0.004 0.000 0.299 13 F C 2.718 178.564 175.800 0.077 0.000 1.087 13 F CA 0.899 58.892 58.000 -0.011 0.000 1.340 13 F CB -0.225 38.725 39.000 -0.083 0.000 1.031 13 F HN 0.210 nan 8.300 nan 0.000 0.500 14 R N 1.575 122.226 120.500 0.250 0.000 2.080 14 R HA -0.187 4.155 4.340 0.003 0.000 0.236 14 R C 2.120 178.541 176.300 0.200 0.000 1.137 14 R CA 1.882 58.098 56.100 0.192 0.000 0.943 14 R CB -0.553 29.823 30.300 0.126 0.000 0.846 14 R HN 0.280 nan 8.270 nan 0.000 0.431 15 I N 0.758 121.442 120.570 0.189 0.000 2.264 15 I HA -0.255 3.917 4.170 0.003 0.000 0.248 15 I C 2.373 178.664 176.117 0.290 0.000 1.111 15 I CA 1.014 62.436 61.300 0.202 0.000 1.382 15 I CB -0.265 37.841 38.000 0.177 0.000 1.060 15 I HN 0.074 nan 8.210 nan 0.000 0.418 16 V N 0.901 121.010 119.914 0.326 0.000 2.261 16 V HA -0.292 3.830 4.120 0.003 0.000 0.246 16 V C 2.181 178.551 176.094 0.460 0.000 1.047 16 V CA 2.054 64.590 62.300 0.393 0.000 1.015 16 V CB -0.649 31.345 31.823 0.284 0.000 0.642 16 V HN 0.401 nan 8.190 nan 0.000 0.446 17 D N -0.413 120.228 120.400 0.402 0.000 2.088 17 D HA -0.252 4.390 4.640 0.003 0.000 0.191 17 D C 2.163 178.649 176.300 0.311 0.000 0.992 17 D CA 1.933 56.188 54.000 0.424 0.000 0.831 17 D CB -0.477 40.532 40.800 0.350 0.000 0.973 17 D HN 0.564 nan 8.370 nan 0.000 0.447 18 Q N 0.643 120.583 119.800 0.232 0.000 2.156 18 Q HA -0.254 4.088 4.340 0.003 0.000 0.211 18 Q C 1.825 177.913 176.000 0.147 0.000 0.995 18 Q CA 1.906 57.804 55.803 0.160 0.000 0.877 18 Q CB -0.070 28.747 28.738 0.132 0.000 0.920 18 Q HN 0.290 nan 8.270 nan 0.000 0.416 19 E N -1.246 119.074 120.200 0.200 0.000 2.385 19 E HA 0.010 4.362 4.350 0.003 0.000 0.194 19 E C 1.695 178.337 176.600 0.069 0.000 1.013 19 E CA 0.482 56.937 56.400 0.092 0.000 0.866 19 E CB 0.019 29.786 29.700 0.111 0.000 0.832 19 E HN 0.501 nan 8.360 nan 0.000 0.500 20 A N 1.032 124.084 122.820 0.388 0.000 1.892 20 A HA -0.004 4.318 4.320 0.003 0.000 0.218 20 A C 1.541 179.287 177.584 0.270 0.000 1.188 20 A CA 1.919 54.272 52.037 0.526 0.000 0.631 20 A CB -1.011 18.366 19.000 0.627 0.000 0.822 20 A HN 0.498 nan 8.150 nan 0.000 0.447 21 G N -1.976 106.918 108.800 0.157 0.000 2.466 21 G HA2 -0.009 3.953 3.960 0.003 0.000 0.218 21 G HA3 -0.009 3.953 3.960 0.003 0.000 0.218 21 G C -2.835 172.099 174.900 0.057 0.000 1.237 21 G CA -0.322 44.823 45.100 0.075 0.000 0.954 21 G HN 0.547 nan 8.290 nan 0.000 0.580 22 P HA 0.509 nan 4.420 nan 0.000 0.280 22 P C -0.728 176.604 177.300 0.054 0.000 1.300 22 P CA 0.301 63.391 63.100 -0.017 0.000 0.785 22 P CB 0.443 32.140 31.700 -0.005 0.000 0.874 23 H N 0.134 119.162 119.070 -0.070 0.000 2.679 23 H HA 0.708 5.266 4.556 0.003 0.000 0.360 23 H C -0.411 174.891 175.328 -0.044 0.000 1.105 23 H CA -1.232 54.810 56.048 -0.010 0.000 1.196 23 H CB 1.337 30.966 29.762 -0.220 0.000 1.636 23 H HN 0.336 nan 8.280 nan 0.000 0.531 24 G N 3.317 112.195 108.800 0.130 0.000 3.205 24 G HA2 0.492 4.454 3.960 0.003 0.000 0.343 24 G HA3 0.492 4.454 3.960 0.003 0.000 0.343 24 G C -1.676 173.113 174.900 -0.185 0.000 1.305 24 G CA -0.386 44.680 45.100 -0.057 0.000 1.120 24 G HN 0.403 nan 8.290 nan 0.000 0.472 25 F N 1.336 121.413 119.950 0.211 0.000 2.569 25 F HA 0.442 4.971 4.527 0.003 0.000 0.312 25 F C 0.858 176.705 175.800 0.077 0.000 1.109 25 F CA -0.994 57.096 58.000 0.149 0.000 0.919 25 F CB 2.287 41.457 39.000 0.284 0.000 1.211 25 F HN 0.386 nan 8.300 nan 0.000 0.446 26 S N 2.214 117.988 115.700 0.124 0.000 2.558 26 S HA 0.062 4.534 4.470 0.003 0.000 0.287 26 S C -1.979 172.678 174.600 0.095 0.000 1.321 26 S CA -0.748 57.482 58.200 0.051 0.000 1.048 26 S CB 0.715 63.895 63.200 -0.034 0.000 0.844 26 S HN 0.462 nan 8.310 nan 0.000 0.512 27 P HA -0.134 nan 4.420 nan 0.000 0.218 27 P C 1.186 178.524 177.300 0.063 0.000 1.150 27 P CA 1.185 64.338 63.100 0.088 0.000 0.841 27 P CB 0.015 31.743 31.700 0.047 0.000 0.784 28 L N -0.926 120.301 121.223 0.008 0.000 2.375 28 L HA -0.035 4.307 4.340 0.003 0.000 0.215 28 L C 2.313 179.133 176.870 -0.083 0.000 1.108 28 L CA 0.982 55.801 54.840 -0.034 0.000 0.830 28 L CB -0.412 41.617 42.059 -0.051 0.000 0.959 28 L HN 0.122 nan 8.230 nan 0.000 0.457 29 E N -1.002 119.120 120.200 -0.130 0.000 2.431 29 E HA -0.167 4.185 4.350 0.003 0.000 0.200 29 E C 2.000 178.501 176.600 -0.166 0.000 0.995 29 E CA -0.215 55.994 56.400 -0.318 0.000 0.915 29 E CB -0.329 28.799 29.700 -0.953 0.000 0.930 29 E HN 0.516 nan 8.360 nan 0.000 0.496 30 W N 2.740 123.931 121.300 -0.181 0.000 2.355 30 W HA -0.029 4.632 4.660 0.002 0.000 0.309 30 W C -1.174 175.179 176.519 -0.276 0.000 1.206 30 W CA 1.135 58.324 57.345 -0.260 0.000 1.284 30 W CB -0.929 28.429 29.460 -0.171 0.000 1.145 30 W HN 0.084 nan 8.180 nan 0.000 0.502 31 P HA -0.207 nan 4.420 nan 0.000 0.218 31 P C 1.776 178.778 177.300 -0.496 0.000 1.146 31 P CA 1.792 64.608 63.100 -0.473 0.000 0.813 31 P CB -0.198 31.361 31.700 -0.235 0.000 0.778 32 V N -0.811 118.900 119.914 -0.338 0.000 2.323 32 V HA -0.161 3.961 4.120 0.003 0.000 0.244 32 V C 2.380 178.258 176.094 -0.359 0.000 1.041 32 V CA 1.613 63.779 62.300 -0.223 0.000 1.025 32 V CB -0.990 30.875 31.823 0.071 0.000 0.656 32 V HN -0.044 nan 8.190 nan 0.000 0.451 33 V N 0.075 119.685 119.914 -0.506 0.000 2.427 33 V HA -0.225 3.897 4.120 0.003 0.000 0.248 33 V C 2.517 178.114 176.094 -0.828 0.000 1.051 33 V CA 2.133 64.044 62.300 -0.649 0.000 1.048 33 V CB -0.847 30.448 31.823 -0.880 0.000 0.666 33 V HN 0.472 nan 8.190 nan 0.000 0.456 34 R N 0.381 120.144 120.500 -1.227 0.000 2.070 34 R HA -0.220 4.122 4.340 0.003 0.000 0.233 34 R C 2.519 178.484 176.300 -0.559 0.000 1.137 34 R CA 2.126 57.601 56.100 -1.041 0.000 0.945 34 R CB -0.256 29.337 30.300 -1.178 0.000 0.845 34 R HN 0.362 nan 8.270 nan 0.000 0.430 35 R N 0.191 120.361 120.500 -0.550 0.000 2.105 35 R HA -0.094 4.248 4.340 0.003 0.000 0.239 35 R C 2.305 178.520 176.300 -0.141 0.000 1.135 35 R CA 1.979 57.907 56.100 -0.287 0.000 0.967 35 R CB -0.173 29.958 30.300 -0.280 0.000 0.861 35 R HN 0.282 nan 8.270 nan 0.000 0.442 36 M N -0.674 118.759 119.600 -0.279 0.000 2.175 36 M HA -0.093 4.389 4.480 0.003 0.000 0.264 36 M C 2.025 178.139 176.300 -0.310 0.000 1.063 36 M CA 1.482 56.581 55.300 -0.334 0.000 1.119 36 M CB -0.119 32.215 32.600 -0.443 0.000 1.377 36 M HN 0.152 nan 8.290 nan 0.000 0.415 37 I N -0.839 119.576 120.570 -0.260 0.000 2.202 37 I HA -0.310 3.862 4.170 0.003 0.000 0.242 37 I C 2.551 178.553 176.117 -0.192 0.000 1.091 37 I CA 1.586 62.745 61.300 -0.236 0.000 1.368 37 I CB -0.619 37.170 38.000 -0.351 0.000 1.058 37 I HN 0.331 nan 8.210 nan 0.000 0.410 38 H N 1.349 120.307 119.070 -0.187 0.000 2.387 38 H HA -0.164 4.394 4.556 0.003 0.000 0.299 38 H C 2.046 177.344 175.328 -0.049 0.000 1.099 38 H CA 1.879 57.897 56.048 -0.050 0.000 1.315 38 H CB 0.028 29.888 29.762 0.162 0.000 1.380 38 H HN 0.309 nan 8.280 nan 0.000 0.513 39 A N -0.654 122.087 122.820 -0.131 0.000 2.119 39 A HA -0.012 4.310 4.320 0.003 0.000 0.216 39 A C 2.193 179.676 177.584 -0.168 0.000 1.152 39 A CA 1.450 53.380 52.037 -0.178 0.000 0.708 39 A CB -0.440 18.514 19.000 -0.076 0.000 0.805 39 A HN 0.696 nan 8.150 nan 0.000 0.460 40 T N -6.024 108.441 114.554 -0.148 0.000 2.975 40 T HA 0.483 4.835 4.350 0.003 0.000 0.261 40 T C 0.917 175.591 174.700 -0.044 0.000 0.984 40 T CA 1.059 63.117 62.100 -0.070 0.000 0.911 40 T CB 0.091 68.965 68.868 0.010 0.000 1.127 40 T HN 1.667 nan 8.240 nan 0.000 0.514 41 A N 1.321 124.078 122.820 -0.105 0.000 2.832 41 A HA -0.141 4.181 4.320 0.003 0.000 0.280 41 A C 0.163 177.737 177.584 -0.016 0.000 1.464 41 A CA 1.060 53.049 52.037 -0.080 0.000 0.804 41 A CB -2.255 16.740 19.000 -0.008 0.000 1.020 41 A HN 0.651 nan 8.150 nan 0.000 0.563 42 D N -1.388 118.994 120.400 -0.030 0.000 2.446 42 D HA 0.560 5.202 4.640 0.003 0.000 0.251 42 D C 0.492 176.824 176.300 0.054 0.000 1.137 42 D CA -0.613 53.439 54.000 0.086 0.000 0.890 42 D CB 0.055 40.959 40.800 0.172 0.000 1.071 42 D HN 0.136 nan 8.370 nan 0.000 0.528 43 F N 1.409 121.431 119.950 0.119 0.000 2.451 43 F HA -0.023 4.506 4.527 0.003 0.000 0.299 43 F C 2.302 178.165 175.800 0.106 0.000 1.101 43 F CA 0.555 58.636 58.000 0.136 0.000 1.436 43 F CB 0.013 39.090 39.000 0.128 0.000 1.074 43 F HN 0.440 nan 8.300 nan 0.000 0.553 44 E N -0.537 119.750 120.200 0.145 0.000 2.396 44 E HA -0.243 4.109 4.350 0.003 0.000 0.200 44 E C 1.478 178.021 176.600 -0.096 0.000 1.023 44 E CA 0.922 57.322 56.400 -0.001 0.000 0.857 44 E CB -0.210 29.416 29.700 -0.123 0.000 0.775 44 E HN 0.547 nan 8.360 nan 0.000 0.525 45 Y N 0.298 120.642 120.300 0.072 0.000 2.509 45 Y HA -0.070 4.482 4.550 0.003 0.000 0.293 45 Y C 2.287 178.246 175.900 0.099 0.000 1.133 45 Y CA 0.968 59.089 58.100 0.035 0.000 1.283 45 Y CB 0.107 38.532 38.460 -0.060 0.000 1.001 45 Y HN -0.047 nan 8.280 nan 0.000 0.555 46 K N 0.377 120.951 120.400 0.289 0.000 2.209 46 K HA -0.165 4.157 4.320 0.003 0.000 0.204 46 K C 1.943 178.840 176.600 0.495 0.000 1.048 46 K CA 1.225 57.762 56.287 0.416 0.000 0.940 46 K CB -0.095 32.701 32.500 0.494 0.000 0.729 46 K HN 0.288 nan 8.250 nan 0.000 0.451 47 A N 0.340 123.351 122.820 0.318 0.000 2.014 47 A HA 0.142 4.464 4.320 0.003 0.000 0.210 47 A C 1.862 179.575 177.584 0.215 0.000 1.188 47 A CA 0.096 52.286 52.037 0.255 0.000 0.731 47 A CB -0.041 19.053 19.000 0.156 0.000 0.858 47 A HN 0.222 nan 8.150 nan 0.000 0.464 48 L N 0.042 121.358 121.223 0.155 0.000 2.209 48 L HA 0.016 4.358 4.340 0.003 0.000 0.207 48 L C 0.399 177.378 176.870 0.181 0.000 1.094 48 L CA 0.529 55.435 54.840 0.109 0.000 0.790 48 L CB -0.592 41.448 42.059 -0.031 0.000 0.932 48 L HN 0.132 nan 8.230 nan 0.000 0.447 49 T N 2.867 117.575 114.554 0.257 0.000 2.750 49 T HA 0.179 4.531 4.350 0.003 0.000 0.286 49 T C 0.253 175.128 174.700 0.291 0.000 0.911 49 T CA -0.238 61.973 62.100 0.184 0.000 1.130 49 T CB 0.144 69.057 68.868 0.076 0.000 0.873 49 T HN 0.043 nan 8.240 nan 0.000 0.536 50 R N 2.569 123.180 120.500 0.185 0.000 2.532 50 R HA 0.589 4.931 4.340 0.003 0.000 0.295 50 R C -0.821 175.654 176.300 0.291 0.000 0.968 50 R CA -0.665 55.651 56.100 0.359 0.000 0.916 50 R CB 1.039 31.578 30.300 0.400 0.000 1.124 50 R HN 0.454 nan 8.270 nan 0.000 0.463 51 F N -0.464 119.654 119.950 0.281 0.000 2.538 51 F HA 0.394 4.923 4.527 0.003 0.000 0.325 51 F C 1.138 176.637 175.800 -0.503 0.000 1.066 51 F CA -0.591 57.397 58.000 -0.019 0.000 0.946 51 F CB 1.598 40.616 39.000 0.029 0.000 1.199 51 F HN 0.481 nan 8.300 nan 0.000 0.473 52 S N 0.265 115.470 115.700 -0.825 0.000 2.719 52 S HA 0.420 4.892 4.470 0.003 0.000 0.285 52 S C -0.662 173.703 174.600 -0.391 0.000 1.137 52 S CA -1.026 56.558 58.200 -1.027 0.000 1.012 52 S CB 0.827 63.032 63.200 -1.657 0.000 1.134 52 S HN 0.647 nan 8.310 nan 0.000 0.544 53 Q N -0.316 119.312 119.800 -0.287 0.000 2.297 53 Q HA 0.461 4.803 4.340 0.003 0.000 0.267 53 Q C 0.808 176.727 176.000 -0.135 0.000 1.006 53 Q CA -0.049 55.663 55.803 -0.153 0.000 0.896 53 Q CB -0.204 28.472 28.738 -0.103 0.000 1.186 53 Q HN 1.584 nan 8.270 nan 0.000 0.392 54 G N 2.226 110.969 108.800 -0.095 0.000 2.249 54 G HA2 -0.322 3.640 3.960 0.003 0.000 0.273 54 G HA3 -0.322 3.640 3.960 0.003 0.000 0.273 54 G C 0.703 175.566 174.900 -0.062 0.000 1.036 54 G CA 0.313 45.370 45.100 -0.071 0.000 0.824 54 G HN 1.070 nan 8.290 nan 0.000 0.504 55 A N -0.923 121.866 122.820 -0.051 0.000 1.858 55 A HA 0.170 4.492 4.320 0.003 0.000 0.216 55 A C 2.600 180.211 177.584 0.044 0.000 1.190 55 A CA 2.585 54.626 52.037 0.006 0.000 0.617 55 A CB -0.475 18.602 19.000 0.128 0.000 0.827 55 A HN 1.105 nan 8.150 nan 0.000 0.443 56 V N 0.176 120.119 119.914 0.048 0.000 2.261 56 V HA -0.279 3.843 4.120 0.003 0.000 0.246 56 V C 2.495 178.581 176.094 -0.013 0.000 1.047 56 V CA 2.471 64.784 62.300 0.022 0.000 1.015 56 V CB -1.139 30.669 31.823 -0.025 0.000 0.642 56 V HN 0.595 nan 8.190 nan 0.000 0.446 57 E N 0.995 121.179 120.200 -0.026 0.000 2.070 57 E HA -0.233 4.119 4.350 0.003 0.000 0.197 57 E C 2.261 178.846 176.600 -0.024 0.000 1.004 57 E CA 1.720 58.103 56.400 -0.028 0.000 0.805 57 E CB -0.827 28.856 29.700 -0.028 0.000 0.744 57 E HN 0.577 nan 8.360 nan 0.000 0.451 58 A N 0.667 123.475 122.820 -0.020 0.000 1.917 58 A HA -0.158 4.164 4.320 0.003 0.000 0.219 58 A C 2.449 180.024 177.584 -0.015 0.000 1.182 58 A CA 2.097 54.125 52.037 -0.016 0.000 0.633 58 A CB -1.346 17.646 19.000 -0.014 0.000 0.819 58 A HN 0.368 nan 8.150 nan 0.000 0.448 59 G N -0.348 108.444 108.800 -0.013 0.000 2.414 59 G HA2 -0.105 3.857 3.960 0.003 0.000 0.215 59 G HA3 -0.105 3.857 3.960 0.003 0.000 0.215 59 G C 1.551 176.416 174.900 -0.059 0.000 1.188 59 G CA 0.907 45.992 45.100 -0.024 0.000 0.783 59 G HN 0.429 nan 8.290 nan 0.000 0.537 60 L N 0.348 121.532 121.223 -0.065 0.000 2.042 60 L HA -0.120 4.221 4.340 0.003 0.000 0.210 60 L C 2.810 179.622 176.870 -0.097 0.000 1.076 60 L CA 1.756 56.535 54.840 -0.102 0.000 0.749 60 L CB -0.369 41.646 42.059 -0.075 0.000 0.893 60 L HN 0.248 nan 8.230 nan 0.000 0.432 61 K N 0.387 120.756 120.400 -0.051 0.000 2.025 61 K HA -0.170 4.151 4.320 0.003 0.000 0.207 61 K C 2.212 178.796 176.600 -0.026 0.000 1.049 61 K CA 1.289 57.560 56.287 -0.027 0.000 0.933 61 K CB -0.102 32.390 32.500 -0.013 0.000 0.714 61 K HN 0.238 nan 8.250 nan 0.000 0.438 62 A N 1.566 124.367 122.820 -0.031 0.000 1.883 62 A HA -0.170 4.152 4.320 0.003 0.000 0.217 62 A C 2.125 179.686 177.584 -0.037 0.000 1.186 62 A CA 1.696 53.719 52.037 -0.022 0.000 0.624 62 A CB -0.675 18.315 19.000 -0.018 0.000 0.822 62 A HN 0.369 nan 8.150 nan 0.000 0.444 63 I N -0.649 119.864 120.570 -0.095 0.000 2.127 63 I HA -0.343 3.829 4.170 0.003 0.000 0.241 63 I C 2.866 178.877 176.117 -0.177 0.000 1.075 63 I CA 1.829 63.026 61.300 -0.172 0.000 1.334 63 I CB -0.531 37.283 38.000 -0.311 0.000 1.040 63 I HN 0.457 nan 8.210 nan 0.000 0.405 64 Q N 0.564 120.256 119.800 -0.181 0.000 2.084 64 Q HA -0.146 4.196 4.340 0.003 0.000 0.202 64 Q C 2.180 178.301 176.000 0.201 0.000 0.978 64 Q CA 1.574 57.444 55.803 0.113 0.000 0.844 64 Q CB -0.316 28.489 28.738 0.111 0.000 0.898 64 Q HN 0.561 nan 8.270 nan 0.000 0.426 65 A N 0.425 123.295 122.820 0.082 0.000 2.264 65 A HA 0.157 4.479 4.320 0.003 0.000 0.207 65 A C 1.455 179.084 177.584 0.076 0.000 1.196 65 A CA 0.810 52.889 52.037 0.070 0.000 0.778 65 A CB -0.888 18.132 19.000 0.034 0.000 0.779 65 A HN 0.510 nan 8.150 nan 0.000 0.483 66 G N -1.791 107.076 108.800 0.112 0.000 2.179 66 G HA2 0.036 3.998 3.960 0.003 0.000 0.257 66 G HA3 0.036 3.998 3.960 0.003 0.000 0.257 66 G C 0.554 175.489 174.900 0.058 0.000 1.010 66 G CA 0.508 45.672 45.100 0.107 0.000 0.736 66 G HN 1.692 nan 8.290 nan 0.000 0.513 67 A N -0.429 122.412 122.820 0.035 0.000 2.521 67 A HA 0.515 4.837 4.320 0.003 0.000 0.237 67 A C 0.952 178.549 177.584 0.021 0.000 1.087 67 A CA 0.455 52.504 52.037 0.019 0.000 0.777 67 A CB 0.277 19.281 19.000 0.006 0.000 1.035 67 A HN 0.478 nan 8.150 nan 0.000 0.510 68 R N 0.032 120.542 120.500 0.017 0.000 2.349 68 R HA 0.465 4.807 4.340 0.003 0.000 0.299 68 R C -0.855 175.458 176.300 0.021 0.000 1.027 68 R CA -0.327 55.785 56.100 0.020 0.000 0.958 68 R CB 0.585 30.895 30.300 0.016 0.000 1.047 68 R HN 0.611 nan 8.270 nan 0.000 0.468 69 I N 4.778 125.362 120.570 0.022 0.000 2.337 69 I HA 0.241 4.413 4.170 0.003 0.000 0.285 69 I C 0.025 176.159 176.117 0.028 0.000 1.041 69 I CA -0.380 60.932 61.300 0.020 0.000 1.199 69 I CB 0.686 38.690 38.000 0.007 0.000 1.370 69 I HN 0.196 nan 8.210 nan 0.000 0.470 70 L N 7.586 128.838 121.223 0.047 0.000 2.265 70 L HA 0.529 4.871 4.340 0.003 0.000 0.288 70 L C 0.078 176.978 176.870 0.051 0.000 1.058 70 L CA -0.761 54.118 54.840 0.065 0.000 0.809 70 L CB 1.006 43.135 42.059 0.117 0.000 1.179 70 L HN 0.396 nan 8.230 nan 0.000 0.429 71 V N -0.547 119.366 119.914 -0.001 0.000 2.919 71 V HA 0.460 4.582 4.120 0.003 0.000 0.316 71 V C 0.192 176.191 176.094 -0.159 0.000 1.077 71 V CA -0.715 61.555 62.300 -0.049 0.000 0.977 71 V CB 2.089 33.882 31.823 -0.050 0.000 1.039 71 V HN 0.792 nan 8.190 nan 0.000 0.441 72 D N 1.125 121.394 120.400 -0.218 0.000 2.342 72 D HA 0.473 5.115 4.640 0.003 0.000 0.221 72 D C 0.168 176.330 176.300 -0.230 0.000 1.101 72 D CA 0.655 54.425 54.000 -0.384 0.000 0.837 72 D CB 0.802 41.322 40.800 -0.468 0.000 0.938 72 D HN 1.200 nan 8.370 nan 0.000 0.508 73 A N -0.090 122.643 122.820 -0.145 0.000 2.577 73 A HA 0.394 4.716 4.320 0.003 0.000 0.297 73 A C 0.585 178.126 177.584 -0.071 0.000 1.060 73 A CA -0.716 51.261 52.037 -0.099 0.000 0.697 73 A CB 1.573 20.524 19.000 -0.082 0.000 1.281 73 A HN -0.093 nan 8.150 nan 0.000 0.402 74 R N 1.296 121.762 120.500 -0.056 0.000 2.096 74 R HA -0.136 4.206 4.340 0.003 0.000 0.235 74 R C 1.903 178.183 176.300 -0.033 0.000 1.127 74 R CA 2.195 58.272 56.100 -0.038 0.000 0.968 74 R CB -0.408 29.873 30.300 -0.031 0.000 0.861 74 R HN 0.925 nan 8.270 nan 0.000 0.440 75 M N 0.086 119.664 119.600 -0.036 0.000 2.144 75 M HA -0.192 4.289 4.480 0.003 0.000 0.260 75 M C 1.914 178.191 176.300 -0.038 0.000 1.067 75 M CA 1.654 56.935 55.300 -0.032 0.000 1.095 75 M CB -0.040 32.540 32.600 -0.034 0.000 1.365 75 M HN 0.087 nan 8.290 nan 0.000 0.406 76 I N -0.144 120.395 120.570 -0.051 0.000 2.202 76 I HA -0.223 3.949 4.170 0.003 0.000 0.242 76 I C 2.630 178.716 176.117 -0.051 0.000 1.091 76 I CA 1.015 62.276 61.300 -0.064 0.000 1.368 76 I CB -0.789 37.168 38.000 -0.072 0.000 1.058 76 I HN 0.384 nan 8.210 nan 0.000 0.410 77 A N 0.531 123.329 122.820 -0.036 0.000 1.841 77 A HA -0.263 4.059 4.320 0.003 0.000 0.216 77 A C 2.386 179.968 177.584 -0.003 0.000 1.199 77 A CA 2.133 54.159 52.037 -0.017 0.000 0.621 77 A CB -1.360 17.633 19.000 -0.011 0.000 0.835 77 A HN 0.570 nan 8.150 nan 0.000 0.445 78 C N -0.594 118.705 119.300 -0.002 0.000 2.422 78 C HA 0.100 4.562 4.460 0.003 0.000 0.286 78 C C 2.714 177.717 174.990 0.022 0.000 1.412 78 C CA 0.194 59.218 59.018 0.010 0.000 1.786 78 C CB -1.739 26.004 27.740 0.004 0.000 1.835 78 C HN 0.732 nan 8.230 nan 0.000 0.533 79 G N -0.006 108.800 108.800 0.010 0.000 2.511 79 G HA2 0.094 4.056 3.960 0.003 0.000 0.217 79 G HA3 0.094 4.056 3.960 0.003 0.000 0.217 79 G C 0.625 175.578 174.900 0.088 0.000 1.133 79 G CA -0.061 45.057 45.100 0.029 0.000 0.792 79 G HN 0.522 nan 8.290 nan 0.000 0.539 80 L N 2.127 123.380 121.223 0.050 0.000 2.485 80 L HA 0.105 4.447 4.340 0.003 0.000 0.279 80 L C 0.180 177.182 176.870 0.221 0.000 1.124 80 L CA -0.722 54.202 54.840 0.140 0.000 0.888 80 L CB 0.250 42.331 42.059 0.036 0.000 1.217 80 L HN 0.039 nan 8.230 nan 0.000 0.464 81 N N 6.221 125.138 118.700 0.362 0.000 2.417 81 N HA -0.007 4.735 4.740 0.003 0.000 0.272 81 N C -1.641 173.919 175.510 0.083 0.000 1.304 81 N CA -1.235 51.881 53.050 0.110 0.000 0.906 81 N CB 0.924 39.371 38.487 -0.068 0.000 1.135 81 N HN 0.238 nan 8.380 nan 0.000 0.483 82 P HA -0.167 nan 4.420 nan 0.000 0.217 82 P C 0.659 177.985 177.300 0.043 0.000 1.148 82 P CA 1.066 64.196 63.100 0.050 0.000 0.828 82 P CB 0.200 31.922 31.700 0.036 0.000 0.783 83 E N -0.942 119.274 120.200 0.027 0.000 2.472 83 E HA -0.150 4.202 4.350 0.003 0.000 0.200 83 E C 1.477 178.097 176.600 0.033 0.000 1.046 83 E CA 0.492 56.905 56.400 0.021 0.000 0.871 83 E CB 0.076 29.777 29.700 0.003 0.000 0.806 83 E HN 0.021 nan 8.360 nan 0.000 0.533 84 R N -0.708 119.821 120.500 0.048 0.000 2.221 84 R HA 0.081 4.423 4.340 0.003 0.000 0.195 84 R C 1.952 178.322 176.300 0.117 0.000 0.956 84 R CA 0.032 56.177 56.100 0.075 0.000 1.064 84 R CB -0.480 29.853 30.300 0.055 0.000 1.049 84 R HN 0.164 nan 8.270 nan 0.000 0.534 85 L N 1.420 122.705 121.223 0.103 0.000 2.141 85 L HA 0.035 4.377 4.340 0.003 0.000 0.209 85 L C 2.558 179.498 176.870 0.115 0.000 1.094 85 L CA 1.543 56.446 54.840 0.104 0.000 0.763 85 L CB -0.436 41.671 42.059 0.080 0.000 0.908 85 L HN 0.055 nan 8.230 nan 0.000 0.437 86 R N -0.693 119.861 120.500 0.090 0.000 2.115 86 R HA -0.128 4.214 4.340 0.003 0.000 0.230 86 R C 2.215 178.559 176.300 0.073 0.000 1.111 86 R CA 1.016 57.157 56.100 0.068 0.000 0.976 86 R CB -0.229 30.094 30.300 0.039 0.000 0.870 86 R HN 0.310 nan 8.270 nan 0.000 0.445 87 L N -0.327 120.963 121.223 0.111 0.000 2.030 87 L HA -0.247 4.095 4.340 0.003 0.000 0.222 87 L C 1.368 178.187 176.870 -0.085 0.000 1.082 87 L CA 1.675 56.556 54.840 0.069 0.000 0.785 87 L CB -0.381 41.851 42.059 0.289 0.000 0.895 87 L HN 0.232 nan 8.230 nan 0.000 0.439 88 F N -0.873 119.083 119.950 0.011 0.000 2.683 88 F HA 0.353 4.882 4.527 0.003 0.000 0.306 88 F C 1.370 177.176 175.800 0.010 0.000 1.102 88 F CA -0.241 57.764 58.000 0.009 0.000 1.244 88 F CB -0.150 38.856 39.000 0.010 0.000 1.029 88 F HN 0.066 nan 8.300 nan 0.000 0.545 89 G N 2.108 111.000 108.800 0.154 0.000 2.325 89 G HA2 -0.335 3.627 3.960 0.003 0.000 0.274 89 G HA3 -0.335 3.627 3.960 0.003 0.000 0.274 89 G C -0.493 174.465 174.900 0.096 0.000 0.921 89 G CA -0.116 45.041 45.100 0.095 0.000 1.340 89 G HN 0.430 nan 8.290 nan 0.000 0.447 90 N N 0.169 118.927 118.700 0.097 0.000 2.430 90 N HA 0.486 5.228 4.740 0.003 0.000 0.292 90 N C -0.034 175.507 175.510 0.051 0.000 1.051 90 N CA -0.661 52.431 53.050 0.070 0.000 0.917 90 N CB 1.592 40.115 38.487 0.060 0.000 1.164 90 N HN 0.636 nan 8.380 nan 0.000 0.484 91 E N 1.800 122.025 120.200 0.041 0.000 2.200 91 E HA 0.295 4.647 4.350 0.003 0.000 0.283 91 E C -1.142 175.478 176.600 0.032 0.000 1.015 91 E CA -0.706 55.716 56.400 0.036 0.000 0.819 91 E CB 0.692 30.411 29.700 0.032 0.000 1.081 91 E HN 0.205 nan 8.360 nan 0.000 0.397 92 V N 5.164 125.097 119.914 0.032 0.000 2.439 92 V HA 0.229 4.351 4.120 0.003 0.000 0.282 92 V C -0.335 175.779 176.094 0.033 0.000 1.039 92 V CA -0.666 61.650 62.300 0.027 0.000 0.913 92 V CB 1.538 33.373 31.823 0.020 0.000 0.983 92 V HN 0.568 nan 8.190 nan 0.000 0.460 93 V N 4.159 124.092 119.914 0.033 0.000 2.325 93 V HA 0.316 4.438 4.120 0.003 0.000 0.280 93 V C -0.027 176.087 176.094 0.033 0.000 1.016 93 V CA -0.702 61.626 62.300 0.046 0.000 0.818 93 V CB 1.461 33.316 31.823 0.053 0.000 1.019 93 V HN 0.952 nan 8.190 nan 0.000 0.434 94 E N 4.939 125.156 120.200 0.028 0.000 1.865 94 E HA 0.272 4.624 4.350 0.003 0.000 0.269 94 E C 0.678 177.284 176.600 0.011 0.000 1.177 94 E CA 0.009 56.405 56.400 -0.005 0.000 0.932 94 E CB 0.243 29.936 29.700 -0.010 0.000 1.066 94 E HN 0.604 nan 8.360 nan 0.000 0.405 95 L N 3.391 124.610 121.223 -0.007 0.000 1.944 95 L HA -0.259 4.083 4.340 0.003 0.000 0.218 95 L C 2.119 178.985 176.870 -0.007 0.000 1.075 95 L CA 1.334 56.188 54.840 0.024 0.000 0.767 95 L CB -0.685 41.403 42.059 0.048 0.000 0.890 95 L HN 0.580 nan 8.230 nan 0.000 0.434 96 L N -0.160 121.014 121.223 -0.082 0.000 2.283 96 L HA -0.254 4.088 4.340 0.003 0.000 0.217 96 L C 2.284 179.127 176.870 -0.045 0.000 1.104 96 L CA 1.190 55.987 54.840 -0.072 0.000 0.772 96 L CB -0.803 41.184 42.059 -0.121 0.000 0.899 96 L HN 0.375 nan 8.230 nan 0.000 0.439 97 A N -2.161 120.640 122.820 -0.031 0.000 2.348 97 A HA 0.018 4.340 4.320 0.003 0.000 0.224 97 A C 0.548 178.113 177.584 -0.032 0.000 1.227 97 A CA -0.270 51.748 52.037 -0.032 0.000 0.885 97 A CB -0.468 18.514 19.000 -0.030 0.000 0.933 97 A HN 0.370 nan 8.150 nan 0.000 0.506 98 H N 1.431 120.433 119.070 -0.114 0.000 2.886 98 H HA 0.184 4.742 4.556 0.003 0.000 0.329 98 H C -1.248 173.972 175.328 -0.179 0.000 1.044 98 H CA -1.071 54.883 56.048 -0.157 0.000 1.456 98 H CB 1.112 30.714 29.762 -0.267 0.000 1.464 98 H HN 0.050 nan 8.280 nan 0.000 0.573 99 P HA -0.233 nan 4.420 nan 0.000 0.216 99 P C 0.648 177.790 177.300 -0.263 0.000 1.150 99 P CA 1.597 64.474 63.100 -0.372 0.000 0.843 99 P CB 0.423 31.901 31.700 -0.370 0.000 0.787 100 E N -0.134 119.898 120.200 -0.279 0.000 2.028 100 E HA -0.095 4.257 4.350 0.003 0.000 0.191 100 E C 2.244 178.767 176.600 -0.128 0.000 0.988 100 E CA 1.233 57.569 56.400 -0.105 0.000 0.799 100 E CB -0.688 28.988 29.700 -0.039 0.000 0.755 100 E HN 0.076 nan 8.360 nan 0.000 0.447 101 V N 1.570 121.352 119.914 -0.219 0.000 2.287 101 V HA -0.256 3.866 4.120 0.003 0.000 0.248 101 V C 2.483 178.542 176.094 -0.059 0.000 1.053 101 V CA 1.465 63.688 62.300 -0.129 0.000 1.027 101 V CB -0.721 31.033 31.823 -0.115 0.000 0.646 101 V HN 0.088 nan 8.190 nan 0.000 0.447 102 V N 0.503 120.371 119.914 -0.077 0.000 2.220 102 V HA -0.314 3.808 4.120 0.003 0.000 0.246 102 V C 2.828 178.897 176.094 -0.042 0.000 1.049 102 V CA 2.307 64.573 62.300 -0.057 0.000 1.003 102 V CB -1.449 30.328 31.823 -0.077 0.000 0.634 102 V HN 0.563 nan 8.190 nan 0.000 0.444 103 A N 0.026 122.816 122.820 -0.051 0.000 2.023 103 A HA -0.255 4.066 4.320 0.003 0.000 0.223 103 A C 1.632 179.209 177.584 -0.011 0.000 1.180 103 A CA 1.798 53.816 52.037 -0.030 0.000 0.659 103 A CB -0.515 18.467 19.000 -0.030 0.000 0.817 103 A HN 0.643 nan 8.150 nan 0.000 0.466 112 R N 0.195 120.716 120.500 0.034 0.000 2.328 112 R HA 0.137 4.479 4.340 0.003 0.000 0.207 112 R C 2.128 178.467 176.300 0.064 0.000 1.056 112 R CA 1.342 57.463 56.100 0.034 0.000 1.016 112 R CB -0.680 29.625 30.300 0.008 0.000 0.872 112 R HN 0.732 nan 8.270 nan 0.000 0.471 113 A N 0.558 123.434 122.820 0.094 0.000 1.874 113 A HA -0.112 4.210 4.320 0.003 0.000 0.214 113 A C 1.755 179.500 177.584 0.268 0.000 1.189 113 A CA 1.097 53.253 52.037 0.198 0.000 0.615 113 A CB -0.146 18.982 19.000 0.213 0.000 0.830 113 A HN 0.346 nan 8.150 nan 0.000 0.443 114 E N 0.090 120.382 120.200 0.153 0.000 2.204 114 E HA 0.028 4.380 4.350 0.003 0.000 0.194 114 E C 2.045 178.719 176.600 0.124 0.000 0.989 114 E CA 0.964 57.431 56.400 0.111 0.000 0.824 114 E CB -0.261 29.472 29.700 0.055 0.000 0.756 114 E HN 0.591 nan 8.360 nan 0.000 0.477 115 A N 0.865 123.757 122.820 0.120 0.000 2.015 115 A HA 0.021 4.343 4.320 0.003 0.000 0.219 115 A C 2.259 179.948 177.584 0.175 0.000 1.163 115 A CA 1.381 53.490 52.037 0.120 0.000 0.646 115 A CB -0.422 18.623 19.000 0.076 0.000 0.806 115 A HN 0.288 nan 8.150 nan 0.000 0.448 116 A N -0.518 122.428 122.820 0.209 0.000 1.872 116 A HA 0.086 4.408 4.320 0.003 0.000 0.214 116 A C 2.180 179.979 177.584 0.357 0.000 1.187 116 A CA 1.514 53.717 52.037 0.277 0.000 0.614 116 A CB -0.858 18.298 19.000 0.259 0.000 0.826 116 A HN 0.317 nan 8.150 nan 0.000 0.442 117 V N 0.181 120.294 119.914 0.332 0.000 2.295 117 V HA -0.269 3.853 4.120 0.003 0.000 0.246 117 V C 3.084 179.302 176.094 0.206 0.000 1.049 117 V CA 2.006 64.430 62.300 0.207 0.000 1.024 117 V CB -1.353 30.485 31.823 0.026 0.000 0.648 117 V HN 0.609 nan 8.190 nan 0.000 0.447 118 A N -0.610 122.322 122.820 0.187 0.000 1.873 118 A HA -0.323 3.999 4.320 0.003 0.000 0.218 118 A C 2.192 179.919 177.584 0.240 0.000 1.193 118 A CA 2.339 54.493 52.037 0.194 0.000 0.629 118 A CB -0.982 18.108 19.000 0.150 0.000 0.826 118 A HN 0.675 nan 8.150 nan 0.000 0.447 119 Y N 0.487 120.856 120.300 0.115 0.000 2.483 119 Y HA -0.013 4.539 4.550 0.003 0.000 0.291 119 Y C 2.308 178.245 175.900 0.063 0.000 1.143 119 Y CA 0.820 58.967 58.100 0.079 0.000 1.289 119 Y CB -0.244 38.251 38.460 0.058 0.000 0.983 119 Y HN 0.313 nan 8.280 nan 0.000 0.556 120 A N -1.481 121.403 122.820 0.107 0.000 1.924 120 A HA -0.077 4.245 4.320 0.003 0.000 0.211 120 A C 1.742 179.348 177.584 0.037 0.000 1.198 120 A CA 0.577 52.633 52.037 0.031 0.000 0.657 120 A CB -1.232 17.860 19.000 0.153 0.000 0.852 120 A HN 0.670 nan 8.150 nan 0.000 0.454 121 W N 1.124 122.399 121.300 -0.043 0.000 2.937 121 W HA 0.114 4.776 4.660 0.003 0.000 0.245 121 W C 0.943 177.426 176.519 -0.060 0.000 1.306 121 W CA 0.886 58.204 57.345 -0.045 0.000 1.470 121 W CB 0.531 29.975 29.460 -0.027 0.000 1.132 121 W HN 0.212 nan 8.180 nan 0.000 0.675 122 E N -0.034 120.183 120.200 0.029 0.000 2.419 122 E HA 0.055 4.407 4.350 0.003 0.000 0.190 122 E C 0.588 177.072 176.600 -0.194 0.000 1.040 122 E CA 0.460 56.827 56.400 -0.056 0.000 0.900 122 E CB 0.158 29.863 29.700 0.008 0.000 1.054 122 E HN 0.355 nan 8.360 nan 0.000 0.462 123 K N -1.501 118.750 120.400 -0.248 0.000 2.614 123 K HA 0.125 4.447 4.320 0.003 0.000 0.192 123 K C 0.625 177.090 176.600 -0.225 0.000 1.398 123 K CA 0.368 56.507 56.287 -0.246 0.000 1.074 123 K CB 1.528 33.842 32.500 -0.311 0.000 1.182 123 K HN 0.103 nan 8.250 nan 0.000 0.604 124 G N 2.090 110.725 108.800 -0.275 0.000 2.203 124 G HA2 -0.313 3.649 3.960 0.003 0.000 0.263 124 G HA3 -0.313 3.649 3.960 0.003 0.000 0.263 124 G C 0.716 175.522 174.900 -0.157 0.000 1.012 124 G CA 0.679 45.627 45.100 -0.254 0.000 0.749 124 G HN 0.238 nan 8.290 nan 0.000 0.512 125 L N -0.688 120.456 121.223 -0.131 0.000 2.093 125 L HA 0.036 4.378 4.340 0.003 0.000 0.208 125 L C 2.976 179.829 176.870 -0.028 0.000 1.085 125 L CA 1.274 56.071 54.840 -0.072 0.000 0.755 125 L CB -0.399 41.621 42.059 -0.065 0.000 0.904 125 L HN 0.352 nan 8.230 nan 0.000 0.435 126 L N -0.690 120.525 121.223 -0.013 0.000 2.261 126 L HA -0.146 4.196 4.340 0.003 0.000 0.216 126 L C 0.237 177.115 176.870 0.013 0.000 1.114 126 L CA 0.589 55.446 54.840 0.028 0.000 0.777 126 L CB -0.643 41.462 42.059 0.076 0.000 0.910 126 L HN 0.277 nan 8.230 nan 0.000 0.440 127 D N 0.713 121.100 120.400 -0.022 0.000 2.325 127 D HA 0.239 4.880 4.640 0.003 0.000 0.251 127 D C 1.208 177.501 176.300 -0.012 0.000 1.196 127 D CA 0.916 54.904 54.000 -0.019 0.000 0.866 127 D CB 1.448 42.218 40.800 -0.051 0.000 1.101 127 D HN 0.247 nan 8.370 nan 0.000 0.476 128 G N 2.045 110.847 108.800 0.002 0.000 2.245 128 G HA2 -0.271 3.690 3.960 0.003 0.000 0.264 128 G HA3 -0.271 3.690 3.960 0.003 0.000 0.264 128 G C 0.572 175.477 174.900 0.008 0.000 0.985 128 G CA 0.286 45.388 45.100 0.003 0.000 0.625 128 G HN 0.830 nan 8.290 nan 0.000 0.536 129 A N -0.009 122.819 122.820 0.013 0.000 2.351 129 A HA 0.707 5.029 4.320 0.003 0.000 0.257 129 A C 0.471 178.073 177.584 0.029 0.000 1.087 129 A CA -0.138 51.911 52.037 0.020 0.000 0.798 129 A CB 0.380 19.395 19.000 0.026 0.000 1.033 129 A HN 0.736 nan 8.150 nan 0.000 0.488 130 I N 1.989 122.575 120.570 0.026 0.000 2.325 130 I HA 0.243 4.415 4.170 0.003 0.000 0.291 130 I C -0.632 175.512 176.117 0.045 0.000 1.019 130 I CA -0.266 61.051 61.300 0.029 0.000 1.302 130 I CB 1.329 39.335 38.000 0.010 0.000 1.401 130 I HN 0.267 nan 8.210 nan 0.000 0.485 131 V N 5.571 125.523 119.914 0.064 0.000 2.398 131 V HA 0.564 4.686 4.120 0.003 0.000 0.286 131 V C 0.521 176.666 176.094 0.085 0.000 1.026 131 V CA -0.570 61.788 62.300 0.098 0.000 0.868 131 V CB 1.442 33.343 31.823 0.130 0.000 0.982 131 V HN 0.885 nan 8.190 nan 0.000 0.443 132 G N 3.454 112.298 108.800 0.074 0.000 2.437 132 G HA2 0.596 4.558 3.960 0.003 0.000 0.315 132 G HA3 0.596 4.558 3.960 0.003 0.000 0.315 132 G C -0.997 173.932 174.900 0.048 0.000 1.210 132 G CA -0.391 44.730 45.100 0.035 0.000 0.943 132 G HN 0.571 nan 8.290 nan 0.000 0.471 133 V N 2.496 122.445 119.914 0.058 0.000 2.378 133 V HA 0.664 4.786 4.120 0.003 0.000 0.288 133 V C 0.845 176.944 176.094 0.008 0.000 1.016 133 V CA -0.017 62.324 62.300 0.068 0.000 0.840 133 V CB 1.446 33.363 31.823 0.157 0.000 0.994 133 V HN 0.846 nan 8.190 nan 0.000 0.431 134 G N 2.492 111.279 108.800 -0.021 0.000 3.274 134 G HA2 0.157 4.119 3.960 0.003 0.000 0.250 134 G HA3 0.157 4.119 3.960 0.003 0.000 0.250 134 G C 0.475 175.355 174.900 -0.034 0.000 1.024 134 G CA 0.009 45.087 45.100 -0.037 0.000 0.840 134 G HN 0.586 nan 8.290 nan 0.000 0.522 135 N N 0.115 118.798 118.700 -0.029 0.000 2.575 135 N HA 0.088 4.829 4.740 0.003 0.000 0.258 135 N C 0.811 176.318 175.510 -0.005 0.000 1.019 135 N CA 0.214 53.249 53.050 -0.026 0.000 0.909 135 N CB 0.564 39.026 38.487 -0.041 0.000 1.728 135 N HN 0.125 nan 8.380 nan 0.000 0.604 136 A N 3.076 125.899 122.820 0.006 0.000 2.539 136 A HA 0.394 4.716 4.320 0.003 0.000 0.306 136 A C -1.703 175.948 177.584 0.111 0.000 1.392 136 A CA -1.081 50.990 52.037 0.056 0.000 1.060 136 A CB 0.378 19.412 19.000 0.057 0.000 1.134 136 A HN 0.037 nan 8.150 nan 0.000 0.542 137 P HA -0.154 nan 4.420 nan 0.000 0.217 137 P C 1.920 179.253 177.300 0.056 0.000 1.150 137 P CA 2.036 65.162 63.100 0.043 0.000 0.832 137 P CB 0.008 31.715 31.700 0.012 0.000 0.787 138 T N -2.762 111.833 114.554 0.068 0.000 2.720 138 T HA -0.251 4.101 4.350 0.003 0.000 0.268 138 T C 1.710 176.461 174.700 0.086 0.000 1.037 138 T CA 1.022 63.158 62.100 0.060 0.000 1.144 138 T CB -1.616 67.290 68.868 0.063 0.000 0.864 138 T HN -0.036 nan 8.240 nan 0.000 0.444 139 F N 1.958 121.903 119.950 -0.009 0.000 2.126 139 F HA 0.034 4.563 4.527 0.003 0.000 0.299 139 F C 1.894 177.690 175.800 -0.006 0.000 1.096 139 F CA 0.983 58.982 58.000 -0.002 0.000 1.255 139 F CB -0.620 38.381 39.000 0.002 0.000 0.997 139 F HN 0.190 nan 8.300 nan 0.000 0.479 140 L N -0.097 121.132 121.223 0.010 0.000 2.456 140 L HA -0.031 4.310 4.340 0.003 0.000 0.224 140 L C 1.523 178.311 176.870 -0.138 0.000 1.148 140 L CA 1.400 56.181 54.840 -0.097 0.000 0.825 140 L CB -0.663 41.395 42.059 -0.001 0.000 0.937 140 L HN 0.267 nan 8.230 nan 0.000 0.450 141 L N -1.268 119.887 121.223 -0.113 0.000 2.298 141 L HA 0.164 4.505 4.340 0.003 0.000 0.209 141 L C 2.257 179.048 176.870 -0.132 0.000 1.084 141 L CA 0.690 55.470 54.840 -0.100 0.000 0.816 141 L CB -0.464 41.559 42.059 -0.059 0.000 0.967 141 L HN 0.235 nan 8.230 nan 0.000 0.460 142 A N -0.622 122.094 122.820 -0.174 0.000 2.235 142 A HA -0.018 4.304 4.320 0.003 0.000 0.208 142 A C 1.881 179.316 177.584 -0.249 0.000 1.172 142 A CA 0.882 52.807 52.037 -0.187 0.000 0.786 142 A CB -0.153 18.750 19.000 -0.162 0.000 0.804 142 A HN 0.358 nan 8.150 nan 0.000 0.479 143 L N -2.079 118.980 121.223 -0.274 0.000 2.526 143 L HA 0.193 4.535 4.340 0.003 0.000 0.210 143 L C 2.030 178.822 176.870 -0.130 0.000 1.048 143 L CA 0.863 55.561 54.840 -0.236 0.000 0.852 143 L CB 0.166 42.034 42.059 -0.320 0.000 1.128 143 L HN 0.017 nan 8.230 nan 0.000 0.482 144 V N 0.167 120.010 119.914 -0.118 0.000 2.594 144 V HA -0.184 3.938 4.120 0.003 0.000 0.253 144 V C 2.440 178.493 176.094 -0.069 0.000 1.069 144 V CA 1.772 64.026 62.300 -0.077 0.000 1.082 144 V CB -0.359 31.416 31.823 -0.080 0.000 0.680 144 V HN 0.472 nan 8.190 nan 0.000 0.469 145 E N 0.758 120.903 120.200 -0.092 0.000 2.086 145 E HA 0.019 4.371 4.350 0.003 0.000 0.190 145 E C 2.138 178.674 176.600 -0.108 0.000 0.975 145 E CA 1.200 57.544 56.400 -0.093 0.000 0.813 145 E CB -0.398 29.238 29.700 -0.107 0.000 0.768 145 E HN 0.445 nan 8.360 nan 0.000 0.457 146 A N 0.375 123.120 122.820 -0.126 0.000 2.121 146 A HA -0.055 4.267 4.320 0.003 0.000 0.218 146 A C 2.165 179.740 177.584 -0.015 0.000 1.154 146 A CA 0.936 52.894 52.037 -0.131 0.000 0.679 146 A CB -0.560 18.375 19.000 -0.108 0.000 0.795 146 A HN 0.351 nan 8.150 nan 0.000 0.458 147 I N -1.267 119.297 120.570 -0.011 0.000 2.584 147 I HA -0.097 4.075 4.170 0.003 0.000 0.255 147 I C 2.203 178.334 176.117 0.025 0.000 1.145 147 I CA 0.357 61.674 61.300 0.029 0.000 1.462 147 I CB -0.089 37.924 38.000 0.022 0.000 1.102 147 I HN 0.150 nan 8.210 nan 0.000 0.433 148 R N 0.700 121.196 120.500 -0.007 0.000 2.235 148 R HA -0.040 4.302 4.340 0.003 0.000 0.213 148 R C 1.058 177.354 176.300 -0.005 0.000 1.059 148 R CA 0.714 56.808 56.100 -0.009 0.000 0.997 148 R CB -0.294 29.988 30.300 -0.030 0.000 0.884 148 R HN 0.400 nan 8.270 nan 0.000 0.462 149 Q N -0.468 119.324 119.800 -0.012 0.000 2.211 149 Q HA 0.249 4.591 4.340 0.003 0.000 0.231 149 Q C 0.852 176.934 176.000 0.136 0.000 0.865 149 Q CA 0.346 56.149 55.803 -0.000 0.000 0.997 149 Q CB 0.981 29.625 28.738 -0.156 0.000 1.101 149 Q HN 0.467 nan 8.270 nan 0.000 0.468 150 G N 0.880 109.755 108.800 0.126 0.000 2.345 150 G HA2 -0.301 3.661 3.960 0.003 0.000 0.218 150 G HA3 -0.301 3.661 3.960 0.003 0.000 0.218 150 G C 0.500 175.495 174.900 0.159 0.000 1.058 150 G CA -0.197 44.995 45.100 0.153 0.000 0.632 150 G HN 0.640 nan 8.290 nan 0.000 0.508 151 A N 0.195 123.165 122.820 0.250 0.000 2.584 151 A HA 0.518 4.840 4.320 0.003 0.000 0.239 151 A C 0.610 178.253 177.584 0.097 0.000 1.043 151 A CA 1.312 53.462 52.037 0.189 0.000 0.756 151 A CB 0.059 19.224 19.000 0.274 0.000 0.963 151 A HN 0.742 nan 8.150 nan 0.000 0.511 152 R N 2.843 123.378 120.500 0.058 0.000 2.487 152 R HA 0.399 4.741 4.340 0.003 0.000 0.288 152 R C -2.828 173.492 176.300 0.033 0.000 1.394 152 R CA -1.722 54.404 56.100 0.043 0.000 1.155 152 R CB 1.605 31.924 30.300 0.032 0.000 1.156 152 R HN 0.573 nan 8.270 nan 0.000 0.553 153 P HA 0.154 nan 4.420 nan 0.000 0.281 153 P C -0.044 177.277 177.300 0.035 0.000 1.249 153 P CA -0.242 62.880 63.100 0.038 0.000 0.810 153 P CB 1.768 33.497 31.700 0.048 0.000 1.008 154 A N 2.654 125.490 122.820 0.027 0.000 1.858 154 A HA -0.026 4.296 4.320 0.003 0.000 0.216 154 A C 0.888 178.489 177.584 0.028 0.000 1.190 154 A CA 1.686 53.735 52.037 0.020 0.000 0.617 154 A CB -0.772 18.234 19.000 0.010 0.000 0.827 154 A HN 0.555 nan 8.150 nan 0.000 0.443 155 L N -1.793 119.453 121.223 0.039 0.000 2.466 155 L HA 0.614 4.956 4.340 0.003 0.000 0.258 155 L C -1.505 175.410 176.870 0.075 0.000 0.973 155 L CA -0.574 54.300 54.840 0.055 0.000 0.826 155 L CB 2.421 44.503 42.059 0.039 0.000 1.372 155 L HN -0.059 nan 8.230 nan 0.000 0.409 156 V N 5.502 125.485 119.914 0.115 0.000 2.376 156 V HA 0.417 4.539 4.120 0.003 0.000 0.287 156 V C -0.288 175.880 176.094 0.123 0.000 1.015 156 V CA -0.446 61.924 62.300 0.116 0.000 0.834 156 V CB 1.522 33.418 31.823 0.123 0.000 1.001 156 V HN 0.584 nan 8.190 nan 0.000 0.428 157 L N 4.930 126.198 121.223 0.074 0.000 2.334 157 L HA 0.453 4.795 4.340 0.003 0.000 0.286 157 L C 1.151 178.038 176.870 0.028 0.000 1.108 157 L CA 0.006 54.870 54.840 0.040 0.000 0.875 157 L CB 0.734 42.793 42.059 0.000 0.000 1.246 157 L HN 0.772 nan 8.230 nan 0.000 0.439 158 G N 4.741 113.552 108.800 0.019 0.000 3.161 158 G HA2 0.425 4.387 3.960 0.003 0.000 0.293 158 G HA3 0.425 4.387 3.960 0.003 0.000 0.293 158 G C 0.357 175.233 174.900 -0.041 0.000 0.893 158 G CA -0.400 44.686 45.100 -0.022 0.000 1.756 158 G HN 0.627 nan 8.290 nan 0.000 0.549 159 M N 1.725 121.308 119.600 -0.029 0.000 3.036 159 M HA 0.208 4.690 4.480 0.003 0.000 0.323 159 M C -2.717 173.563 176.300 -0.033 0.000 1.248 159 M CA -1.451 53.827 55.300 -0.036 0.000 0.819 159 M CB 1.488 34.055 32.600 -0.054 0.000 1.361 159 M HN 0.044 nan 8.290 nan 0.000 0.510 160 P HA 0.068 nan 4.420 nan 0.000 0.271 160 P C -0.352 176.914 177.300 -0.058 0.000 1.216 160 P CA -0.041 63.039 63.100 -0.032 0.000 0.771 160 P CB 1.094 32.781 31.700 -0.022 0.000 0.864 161 V N 3.357 123.231 119.914 -0.066 0.000 2.532 161 V HA 0.905 5.027 4.120 0.003 0.000 0.295 161 V C 0.208 176.209 176.094 -0.155 0.000 1.041 161 V CA 0.476 62.712 62.300 -0.108 0.000 0.926 161 V CB 0.733 32.514 31.823 -0.071 0.000 0.992 161 V HN 0.871 nan 8.190 nan 0.000 0.457 162 G N 4.303 112.910 108.800 -0.322 0.000 2.337 162 G HA2 0.174 4.136 3.960 0.003 0.000 0.298 162 G HA3 0.174 4.136 3.960 0.003 0.000 0.298 162 G C -0.910 173.603 174.900 -0.645 0.000 1.335 162 G CA -0.103 44.776 45.100 -0.369 0.000 0.875 162 G HN 0.612 nan 8.290 nan 0.000 0.579 163 F N -0.661 119.289 119.950 0.000 0.000 2.746 163 F HA 0.444 4.972 4.527 0.003 0.000 0.313 163 F C 0.779 176.577 175.800 -0.004 0.000 1.095 163 F CA -0.129 57.870 58.000 -0.002 0.000 1.224 163 F CB 1.403 40.402 39.000 -0.002 0.000 1.060 163 F HN 0.327 nan 8.300 nan 0.000 0.584 164 V N -0.035 119.956 119.914 0.128 0.000 2.638 164 V HA 0.295 4.417 4.120 0.003 0.000 0.306 164 V C -0.012 176.102 176.094 0.033 0.000 1.052 164 V CA -1.325 61.022 62.300 0.077 0.000 0.885 164 V CB 1.222 33.091 31.823 0.077 0.000 0.999 164 V HN 0.445 nan 8.190 nan 0.000 0.424 165 N N 1.220 119.930 118.700 0.016 0.000 2.909 165 N HA -0.191 4.551 4.740 0.003 0.000 0.242 165 N C 0.799 176.299 175.510 -0.017 0.000 0.975 165 N CA 0.723 53.774 53.050 0.000 0.000 0.921 165 N CB -0.738 37.755 38.487 0.008 0.000 1.112 165 N HN 0.526 nan 8.380 nan 0.000 0.581 166 V N 0.559 120.456 119.914 -0.029 0.000 2.599 166 V HA -0.013 4.109 4.120 0.003 0.000 0.245 166 V C 2.214 178.270 176.094 -0.063 0.000 1.046 166 V CA 1.216 63.483 62.300 -0.054 0.000 1.065 166 V CB -0.176 31.593 31.823 -0.090 0.000 0.703 166 V HN 0.264 nan 8.190 nan 0.000 0.464 167 L N 0.038 121.228 121.223 -0.053 0.000 2.056 167 L HA -0.168 4.174 4.340 0.003 0.000 0.207 167 L C 2.588 179.422 176.870 -0.061 0.000 1.078 167 L CA 1.951 56.757 54.840 -0.056 0.000 0.749 167 L CB -0.458 41.578 42.059 -0.038 0.000 0.901 167 L HN 0.440 nan 8.230 nan 0.000 0.433 168 E N 0.434 120.605 120.200 -0.049 0.000 2.028 168 E HA -0.225 4.127 4.350 0.003 0.000 0.191 168 E C 2.239 178.798 176.600 -0.069 0.000 0.988 168 E CA 1.143 57.512 56.400 -0.052 0.000 0.799 168 E CB 0.005 29.683 29.700 -0.037 0.000 0.755 168 E HN 0.414 nan 8.360 nan 0.000 0.447 169 A N 1.292 124.074 122.820 -0.063 0.000 1.948 169 A HA -0.242 4.080 4.320 0.003 0.000 0.220 169 A C 2.023 179.541 177.584 -0.110 0.000 1.177 169 A CA 1.872 53.866 52.037 -0.073 0.000 0.636 169 A CB -0.375 18.596 19.000 -0.050 0.000 0.815 169 A HN 0.173 nan 8.150 nan 0.000 0.449 170 K N -1.309 119.017 120.400 -0.123 0.000 2.137 170 K HA -0.059 4.263 4.320 0.003 0.000 0.202 170 K C 2.299 178.761 176.600 -0.230 0.000 1.052 170 K CA 1.099 57.276 56.287 -0.183 0.000 0.961 170 K CB -0.087 32.316 32.500 -0.161 0.000 0.741 170 K HN 0.374 nan 8.250 nan 0.000 0.452 171 R N 1.768 122.170 120.500 -0.162 0.000 2.081 171 R HA -0.095 4.247 4.340 0.003 0.000 0.235 171 R C 2.006 178.211 176.300 -0.157 0.000 1.131 171 R CA 1.787 57.797 56.100 -0.149 0.000 0.960 171 R CB -0.667 29.578 30.300 -0.092 0.000 0.856 171 R HN 0.153 nan 8.270 nan 0.000 0.436 172 A N 0.789 123.529 122.820 -0.133 0.000 1.865 172 A HA -0.163 4.159 4.320 0.003 0.000 0.217 172 A C 2.125 179.618 177.584 -0.153 0.000 1.191 172 A CA 1.692 53.660 52.037 -0.114 0.000 0.623 172 A CB -0.947 17.997 19.000 -0.093 0.000 0.826 172 A HN 0.397 nan 8.150 nan 0.000 0.444 173 L N -0.491 120.603 121.223 -0.216 0.000 2.079 173 L HA -0.085 4.257 4.340 0.003 0.000 0.210 173 L C 2.338 178.893 176.870 -0.525 0.000 1.081 173 L CA 1.916 56.583 54.840 -0.289 0.000 0.752 173 L CB -0.410 41.463 42.059 -0.310 0.000 0.896 173 L HN 0.450 nan 8.230 nan 0.000 0.433 174 M N -1.190 118.008 119.600 -0.670 0.000 2.686 174 M HA -0.040 4.442 4.480 0.003 0.000 0.246 174 M C 0.889 177.109 176.300 -0.134 0.000 1.096 174 M CA 0.638 55.449 55.300 -0.815 0.000 1.076 174 M CB -0.065 32.097 32.600 -0.729 0.000 1.504 174 M HN 0.201 nan 8.290 nan 0.000 0.524 175 E N -0.217 119.928 120.200 -0.092 0.000 2.539 175 E HA 0.273 4.624 4.350 0.003 0.000 0.215 175 E C 0.312 176.943 176.600 0.052 0.000 0.965 175 E CA 0.053 56.463 56.400 0.015 0.000 1.019 175 E CB 0.510 30.198 29.700 -0.020 0.000 1.059 175 E HN 0.302 nan 8.360 nan 0.000 0.496 176 A N 2.508 125.359 122.820 0.051 0.000 2.322 176 A HA 0.423 4.745 4.320 0.003 0.000 0.269 176 A C -2.158 175.517 177.584 0.152 0.000 1.094 176 A CA -1.114 50.969 52.037 0.077 0.000 0.807 176 A CB 0.108 19.138 19.000 0.050 0.000 1.047 176 A HN -0.182 nan 8.150 nan 0.000 0.487 177 P HA 0.327 nan 4.420 nan 0.000 0.214 177 P C -0.957 176.405 177.300 0.103 0.000 1.826 177 P CA 0.140 63.302 63.100 0.103 0.000 0.977 177 P CB -0.233 31.507 31.700 0.066 0.000 1.930 178 V N -2.210 117.797 119.914 0.155 0.000 3.178 178 V HA 0.742 4.864 4.120 0.003 0.000 0.302 178 V C -3.140 173.031 176.094 0.129 0.000 1.262 178 V CA -3.162 59.214 62.300 0.127 0.000 1.030 178 V CB 2.080 33.981 31.823 0.131 0.000 1.074 178 V HN -0.167 nan 8.190 nan 0.000 0.438 179 P HA 0.367 nan 4.420 nan 0.000 0.271 179 P C -0.888 176.441 177.300 0.048 0.000 1.216 179 P CA 0.093 63.144 63.100 -0.081 0.000 0.776 179 P CB 0.264 31.938 31.700 -0.044 0.000 0.881 180 W N 2.195 123.519 121.300 0.041 0.000 3.025 180 W HA 0.690 5.351 4.660 0.003 0.000 0.343 180 W C -2.081 174.432 176.519 -0.010 0.000 1.246 180 W CA -1.015 56.337 57.345 0.011 0.000 1.178 180 W CB 0.867 30.326 29.460 -0.002 0.000 1.463 180 W HN 0.081 nan 8.180 nan 0.000 0.578 181 I N 2.301 123.105 120.570 0.391 0.000 2.534 181 I HA 0.406 4.578 4.170 0.003 0.000 0.286 181 I C -0.845 175.329 176.117 0.095 0.000 1.094 181 I CA -0.886 60.464 61.300 0.084 0.000 1.055 181 I CB 1.929 39.796 38.000 -0.220 0.000 1.225 181 I HN 0.127 nan 8.210 nan 0.000 0.435 182 V N 3.688 123.659 119.914 0.095 0.000 2.960 182 V HA 0.546 4.668 4.120 0.003 0.000 0.315 182 V C -0.021 176.063 176.094 -0.018 0.000 1.087 182 V CA -0.514 61.774 62.300 -0.020 0.000 0.982 182 V CB 2.666 34.392 31.823 -0.162 0.000 1.039 182 V HN 0.805 nan 8.190 nan 0.000 0.437 183 T N -0.134 114.415 114.554 -0.008 0.000 2.947 183 T HA 0.488 4.839 4.350 0.003 0.000 0.337 183 T C -0.243 174.468 174.700 0.017 0.000 1.139 183 T CA -0.614 61.524 62.100 0.064 0.000 0.992 183 T CB 0.296 69.255 68.868 0.152 0.000 1.043 183 T HN 0.642 nan 8.240 nan 0.000 0.498 184 E N 2.007 122.216 120.200 0.015 0.000 2.481 184 E HA 0.378 4.730 4.350 0.003 0.000 0.263 184 E C 1.191 177.769 176.600 -0.036 0.000 0.992 184 E CA 1.037 57.427 56.400 -0.017 0.000 0.938 184 E CB 0.253 29.958 29.700 0.009 0.000 0.933 184 E HN 1.105 nan 8.360 nan 0.000 0.453 185 G N 2.365 111.134 108.800 -0.051 0.000 2.568 185 G HA2 -0.322 3.640 3.960 0.003 0.000 0.222 185 G HA3 -0.322 3.640 3.960 0.003 0.000 0.222 185 G C 0.311 175.155 174.900 -0.093 0.000 1.321 185 G CA 0.050 45.112 45.100 -0.063 0.000 0.893 185 G HN 0.618 nan 8.290 nan 0.000 0.569 186 R N 0.390 120.813 120.500 -0.129 0.000 2.240 186 R HA 0.125 4.467 4.340 0.003 0.000 0.203 186 R C 1.180 177.350 176.300 -0.217 0.000 1.011 186 R CA 0.704 56.666 56.100 -0.230 0.000 1.007 186 R CB -0.011 30.078 30.300 -0.353 0.000 0.911 186 R HN 0.405 nan 8.270 nan 0.000 0.468 187 K N 0.283 120.607 120.400 -0.125 0.000 2.202 187 K HA 0.370 4.692 4.320 0.003 0.000 0.264 187 K C 0.337 176.962 176.600 0.043 0.000 1.010 187 K CA 0.240 56.498 56.287 -0.047 0.000 0.940 187 K CB 1.388 33.849 32.500 -0.065 0.000 0.983 187 K HN 0.177 nan 8.250 nan 0.000 0.475 188 G N -0.668 108.193 108.800 0.102 0.000 2.373 188 G HA2 0.386 4.347 3.960 0.003 0.000 0.250 188 G HA3 0.386 4.347 3.960 0.003 0.000 0.250 188 G C -0.677 174.223 174.900 -0.000 0.000 1.304 188 G CA -0.240 44.897 45.100 0.062 0.000 0.948 188 G HN 0.967 nan 8.290 nan 0.000 0.474 189 G N -2.035 106.741 108.800 -0.040 0.000 2.357 189 G HA2 0.444 4.406 3.960 0.003 0.000 0.643 189 G HA3 0.444 4.406 3.960 0.003 0.000 0.643 189 G C 0.864 175.723 174.900 -0.069 0.000 1.358 189 G CA 0.503 45.575 45.100 -0.047 0.000 0.986 189 G HN 1.717 nan 8.290 nan 0.000 0.620 190 S N -0.658 115.005 115.700 -0.061 0.000 2.374 190 S HA -0.171 4.301 4.470 0.003 0.000 0.227 190 S C 2.558 177.104 174.600 -0.090 0.000 1.037 190 S CA 2.560 60.717 58.200 -0.072 0.000 1.024 190 S CB -0.408 62.757 63.200 -0.058 0.000 0.861 190 S HN 0.894 nan 8.310 nan 0.000 0.456 191 T N 2.451 116.954 114.554 -0.086 0.000 2.833 191 T HA 0.034 4.386 4.350 0.003 0.000 0.269 191 T C 1.622 176.232 174.700 -0.150 0.000 1.054 191 T CA 0.733 62.773 62.100 -0.101 0.000 1.135 191 T CB -0.187 68.630 68.868 -0.085 0.000 0.869 191 T HN 0.143 nan 8.240 nan 0.000 0.466 192 L N 0.800 121.913 121.223 -0.183 0.000 2.109 192 L HA 0.034 4.376 4.340 0.003 0.000 0.207 192 L C 2.628 179.377 176.870 -0.202 0.000 1.086 192 L CA 1.190 55.875 54.840 -0.260 0.000 0.760 192 L CB -1.437 40.432 42.059 -0.317 0.000 0.910 192 L HN 0.187 nan 8.230 nan 0.000 0.437 193 V N -0.619 119.203 119.914 -0.154 0.000 2.295 193 V HA -0.245 3.877 4.120 0.003 0.000 0.246 193 V C 2.659 178.652 176.094 -0.169 0.000 1.049 193 V CA 1.283 63.502 62.300 -0.135 0.000 1.024 193 V CB -0.408 31.355 31.823 -0.100 0.000 0.648 193 V HN 0.172 nan 8.190 nan 0.000 0.447 194 V N 0.366 120.166 119.914 -0.192 0.000 2.295 194 V HA -0.277 3.845 4.120 0.003 0.000 0.246 194 V C 2.731 178.617 176.094 -0.346 0.000 1.049 194 V CA 2.083 64.199 62.300 -0.306 0.000 1.024 194 V CB -1.235 30.434 31.823 -0.257 0.000 0.648 194 V HN 0.561 nan 8.190 nan 0.000 0.447 195 A N 0.080 122.787 122.820 -0.189 0.000 1.883 195 A HA -0.163 4.159 4.320 0.003 0.000 0.217 195 A C 2.417 179.930 177.584 -0.118 0.000 1.186 195 A CA 2.288 54.265 52.037 -0.100 0.000 0.624 195 A CB -0.857 18.075 19.000 -0.114 0.000 0.822 195 A HN 0.597 nan 8.150 nan 0.000 0.444 196 A N -0.609 122.117 122.820 -0.157 0.000 1.969 196 A HA 0.037 4.358 4.320 0.003 0.000 0.218 196 A C 2.165 179.689 177.584 -0.100 0.000 1.169 196 A CA 1.384 53.342 52.037 -0.131 0.000 0.635 196 A CB -0.495 18.424 19.000 -0.136 0.000 0.810 196 A HN 0.478 nan 8.150 nan 0.000 0.445 197 L N -1.774 119.369 121.223 -0.133 0.000 2.044 197 L HA -0.160 4.182 4.340 0.003 0.000 0.205 197 L C 2.479 179.323 176.870 -0.044 0.000 1.075 197 L CA 1.524 56.296 54.840 -0.113 0.000 0.747 197 L CB -0.761 41.198 42.059 -0.167 0.000 0.903 197 L HN 0.521 nan 8.230 nan 0.000 0.435 198 H N -0.744 118.297 119.070 -0.048 0.000 2.456 198 H HA -0.125 4.433 4.556 0.003 0.000 0.296 198 H C 2.233 177.526 175.328 -0.058 0.000 1.079 198 H CA 0.683 56.710 56.048 -0.036 0.000 1.322 198 H CB 0.162 29.916 29.762 -0.014 0.000 1.388 198 H HN 0.404 nan 8.280 nan 0.000 0.538 199 A N 0.609 123.447 122.820 0.030 0.000 1.930 199 A HA -0.046 4.275 4.320 0.003 0.000 0.215 199 A C 2.255 179.803 177.584 -0.060 0.000 1.176 199 A CA 0.659 52.660 52.037 -0.060 0.000 0.632 199 A CB -0.364 18.557 19.000 -0.132 0.000 0.819 199 A HN 0.271 nan 8.150 nan 0.000 0.445 200 L N -0.614 120.578 121.223 -0.051 0.000 2.109 200 L HA -0.087 4.255 4.340 0.003 0.000 0.207 200 L C 2.336 179.146 176.870 -0.100 0.000 1.086 200 L CA 0.971 55.770 54.840 -0.068 0.000 0.760 200 L CB -0.431 41.592 42.059 -0.060 0.000 0.910 200 L HN 0.348 nan 8.230 nan 0.000 0.437 201 I N -0.554 119.972 120.570 -0.072 0.000 2.394 201 I HA -0.234 3.938 4.170 0.003 0.000 0.251 201 I C 2.747 178.825 176.117 -0.064 0.000 1.136 201 I CA 0.587 61.826 61.300 -0.101 0.000 1.425 201 I CB -0.210 37.789 38.000 -0.002 0.000 1.079 201 I HN 0.204 nan 8.210 nan 0.000 0.425 202 R N 1.613 122.100 120.500 -0.023 0.000 2.066 202 R HA -0.095 4.247 4.340 0.003 0.000 0.232 202 R C 2.031 178.321 176.300 -0.016 0.000 1.131 202 R CA 1.766 57.863 56.100 -0.005 0.000 0.955 202 R CB -0.843 29.449 30.300 -0.014 0.000 0.851 202 R HN 0.278 nan 8.270 nan 0.000 0.432 203 L N -0.246 120.948 121.223 -0.049 0.000 2.005 203 L HA -0.004 4.338 4.340 0.003 0.000 0.207 203 L C 2.396 179.238 176.870 -0.047 0.000 1.072 203 L CA 1.334 56.148 54.840 -0.044 0.000 0.744 203 L CB -0.685 41.339 42.059 -0.058 0.000 0.895 203 L HN 0.284 nan 8.230 nan 0.000 0.433 204 A N -0.191 122.555 122.820 -0.124 0.000 2.139 204 A HA -0.164 4.157 4.320 0.003 0.000 0.221 204 A C 2.234 179.772 177.584 -0.077 0.000 1.159 204 A CA 1.853 53.759 52.037 -0.219 0.000 0.662 204 A CB -0.536 18.162 19.000 -0.503 0.000 0.796 204 A HN 0.465 nan 8.150 nan 0.000 0.463 205 A N -1.516 121.341 122.820 0.061 0.000 2.197 205 A HA 0.235 4.557 4.320 0.003 0.000 0.210 205 A C 1.041 178.726 177.584 0.168 0.000 1.180 205 A CA 0.788 53.014 52.037 0.315 0.000 0.846 205 A CB 0.156 19.352 19.000 0.327 0.000 0.884 205 A HN 0.280 nan 8.150 nan 0.000 0.487 206 D N -0.913 119.539 120.400 0.087 0.000 2.368 206 D HA 0.334 4.976 4.640 0.003 0.000 0.218 206 D C 1.406 177.734 176.300 0.048 0.000 1.112 206 D CA 0.973 55.008 54.000 0.057 0.000 0.834 206 D CB 0.408 41.227 40.800 0.032 0.000 0.953 206 D HN 0.439 nan 8.370 nan 0.000 0.505 207 G N 0.344 109.181 108.800 0.061 0.000 2.284 207 G HA2 -0.272 3.690 3.960 0.003 0.000 0.261 207 G HA3 -0.272 3.690 3.960 0.003 0.000 0.261 207 G C 1.133 176.047 174.900 0.023 0.000 0.997 207 G CA 0.333 45.461 45.100 0.047 0.000 0.621 207 G HN 0.994 nan 8.290 nan 0.000 0.534 208 G N -2.297 106.510 108.800 0.011 0.000 2.151 208 G HA2 0.195 4.157 3.960 0.003 0.000 0.140 208 G HA3 0.195 4.157 3.960 0.003 0.000 0.140 208 G C 0.205 175.106 174.900 0.001 0.000 1.020 208 G CA 0.458 45.557 45.100 -0.002 0.000 0.688 208 G HN 1.556 nan 8.290 nan 0.000 0.500 209 V N 0.000 119.919 119.914 0.008 0.000 2.409 209 V HA 0.000 4.122 4.120 0.003 0.000 0.244 209 V CA 0.000 62.308 62.300 0.013 0.000 1.235 209 V CB 0.000 31.834 31.823 0.019 0.000 1.184 209 V HN 0.000 nan 8.190 nan 0.000 0.556