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 3o7b_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGSAFVFLEA SLELIPQKIR GHPAVRADAI RRGKRPEKIL LDDSKHHTAM DATA SEQUENCE KSLEFREKRG RPDIVHQCLL LLLDSPLRDF EVYVHTLNGE IIWVNRETRL DATA SEQUENCE PRNYNRFVGL MEKLFEERRI TAGDTTLIEF KDVGLRDIVR GRDVLLFREK DATA SEQUENCE GGRFEFSELL DGDVAVCIGA FPHGDFFEET LRELGEFKEV SLGTESYTSL DATA SEQUENCE YVTSRVLCEY ERVRAH 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 0.000 176.359 176.300 0.099 0.000 1.140 1 M CA 0.000 55.340 55.300 0.067 0.000 0.988 1 M CB 0.000 32.633 32.600 0.055 0.000 1.302 2 G N 0.759 109.623 108.800 0.106 0.000 2.787 2 G HA2 0.029 3.990 3.960 0.001 0.000 0.685 2 G HA3 0.029 3.990 3.960 0.001 0.000 0.685 2 G C -0.558 174.447 174.900 0.175 0.000 1.437 2 G CA -0.360 44.830 45.100 0.149 0.000 0.872 2 G HN 0.591 nan 8.290 nan 0.000 0.566 3 S N -0.414 115.429 115.700 0.239 0.000 2.645 3 S HA 0.857 5.327 4.470 0.001 0.000 0.266 3 S C 0.705 175.477 174.600 0.286 0.000 1.258 3 S CA 0.465 58.811 58.200 0.243 0.000 0.990 3 S CB 1.501 64.904 63.200 0.338 0.000 0.967 3 S HN 2.071 nan 8.310 nan 0.000 0.556 4 A N 0.855 123.779 122.820 0.173 0.000 2.539 4 A HA 0.775 5.095 4.320 0.001 0.000 0.296 4 A C -1.636 175.933 177.584 -0.023 0.000 1.073 4 A CA -0.651 51.533 52.037 0.245 0.000 0.700 4 A CB 0.791 19.994 19.000 0.338 0.000 1.296 4 A HN 0.621 nan 8.150 nan 0.000 0.405 5 F N 0.877 120.780 119.950 -0.077 0.000 2.436 5 F HA 0.573 5.101 4.527 0.001 0.000 0.340 5 F C -0.045 175.631 175.800 -0.207 0.000 1.113 5 F CA -0.477 57.347 58.000 -0.294 0.000 1.022 5 F CB 2.376 41.058 39.000 -0.530 0.000 1.128 5 F HN 0.286 nan 8.300 nan 0.000 0.466 6 V N 4.450 124.278 119.914 -0.144 0.000 2.443 6 V HA 0.322 4.442 4.120 0.001 0.000 0.293 6 V C -0.673 175.315 176.094 -0.176 0.000 1.021 6 V CA -0.962 61.311 62.300 -0.045 0.000 0.848 6 V CB 1.177 33.003 31.823 0.006 0.000 0.998 6 V HN 0.426 nan 8.190 nan 0.000 0.424 7 F N 4.949 125.041 119.950 0.236 0.000 2.424 7 F HA 0.521 5.049 4.527 0.002 0.000 0.356 7 F C 0.320 176.306 175.800 0.310 0.000 1.110 7 F CA -0.430 57.712 58.000 0.237 0.000 1.161 7 F CB 0.806 39.924 39.000 0.198 0.000 1.115 7 F HN 0.212 nan 8.300 nan 0.000 0.507 8 L N 3.169 124.703 121.223 0.518 0.000 2.325 8 L HA 0.333 4.674 4.340 0.001 0.000 0.279 8 L C 0.485 177.781 176.870 0.709 0.000 1.054 8 L CA -0.769 54.428 54.840 0.596 0.000 0.804 8 L CB 1.108 43.457 42.059 0.484 0.000 1.200 8 L HN 0.677 nan 8.230 nan 0.000 0.436 9 E N 0.722 121.354 120.200 0.721 0.000 2.360 9 E HA -0.232 4.118 4.350 0.001 0.000 0.238 9 E C -0.025 176.807 176.600 0.386 0.000 1.186 9 E CA 0.250 56.879 56.400 0.380 0.000 0.719 9 E CB -0.748 29.022 29.700 0.117 0.000 1.236 9 E HN 0.703 nan 8.360 nan 0.000 0.386 10 A N 0.952 123.987 122.820 0.359 0.000 2.511 10 A HA 0.185 4.505 4.320 0.001 0.000 0.242 10 A C 0.778 178.529 177.584 0.278 0.000 1.069 10 A CA 0.503 52.734 52.037 0.323 0.000 0.763 10 A CB 0.905 20.086 19.000 0.302 0.000 1.001 10 A HN 0.214 nan 8.150 nan 0.000 0.498 11 S N 1.474 117.333 115.700 0.266 0.000 4.183 11 S HA 0.366 4.837 4.470 0.001 0.000 0.195 11 S C -0.623 174.108 174.600 0.218 0.000 1.421 11 S CA -0.217 58.128 58.200 0.242 0.000 0.920 11 S CB -1.326 62.010 63.200 0.228 0.000 1.525 11 S HN 0.600 nan 8.310 nan 0.000 0.447 12 L N 4.476 125.836 121.223 0.228 0.000 2.457 12 L HA 0.596 4.937 4.340 0.001 0.000 0.266 12 L C -0.782 176.187 176.870 0.165 0.000 0.979 12 L CA 0.045 55.013 54.840 0.213 0.000 0.857 12 L CB 1.342 43.595 42.059 0.323 0.000 1.213 12 L HN 0.622 nan 8.230 nan 0.000 0.418 13 E N 4.172 124.328 120.200 -0.074 0.000 2.401 13 E HA 0.442 4.793 4.350 0.001 0.000 0.280 13 E C -1.565 174.804 176.600 -0.386 0.000 1.039 13 E CA -1.000 55.263 56.400 -0.228 0.000 0.814 13 E CB 1.230 30.938 29.700 0.012 0.000 1.275 13 E HN 0.382 nan 8.360 nan 0.000 0.448 14 L N 1.534 122.482 121.223 -0.458 0.000 2.466 14 L HA 0.346 4.687 4.340 0.001 0.000 0.257 14 L C 0.716 177.485 176.870 -0.168 0.000 1.189 14 L CA -0.862 53.795 54.840 -0.304 0.000 0.813 14 L CB 0.258 42.170 42.059 -0.245 0.000 1.118 14 L HN 0.539 nan 8.230 nan 0.000 0.471 15 I N 2.596 123.069 120.570 -0.161 0.000 2.742 15 I HA -0.022 4.148 4.170 0.001 0.000 0.287 15 I C -1.912 174.136 176.117 -0.116 0.000 1.186 15 I CA -1.248 59.953 61.300 -0.165 0.000 1.417 15 I CB 0.083 37.941 38.000 -0.237 0.000 1.377 15 I HN 0.284 nan 8.210 nan 0.000 0.556 16 P HA 0.006 nan 4.420 nan 0.000 0.269 16 P C -0.074 177.186 177.300 -0.067 0.000 1.209 16 P CA -0.205 62.852 63.100 -0.071 0.000 0.776 16 P CB 0.519 32.172 31.700 -0.077 0.000 0.876 17 Q N 3.281 123.053 119.800 -0.047 0.000 2.096 17 Q HA -0.254 4.086 4.340 0.001 0.000 0.208 17 Q C 1.635 177.613 176.000 -0.037 0.000 0.993 17 Q CA 2.148 57.929 55.803 -0.038 0.000 0.862 17 Q CB -1.083 27.640 28.738 -0.026 0.000 0.915 17 Q HN 0.599 nan 8.270 nan 0.000 0.416 18 K N 0.736 121.113 120.400 -0.039 0.000 2.439 18 K HA -0.005 4.315 4.320 0.001 0.000 0.197 18 K C 1.417 178.000 176.600 -0.028 0.000 1.041 18 K CA 1.245 57.514 56.287 -0.032 0.000 0.970 18 K CB -0.184 32.295 32.500 -0.034 0.000 0.773 18 K HN 0.546 nan 8.250 nan 0.000 0.479 19 I N -3.304 117.240 120.570 -0.043 0.000 4.025 19 I HA 0.229 4.400 4.170 0.001 0.000 0.336 19 I C 1.326 177.431 176.117 -0.020 0.000 1.390 19 I CA -0.750 60.531 61.300 -0.033 0.000 1.099 19 I CB 0.371 38.319 38.000 -0.087 0.000 1.049 19 I HN -0.122 nan 8.210 nan 0.000 0.394 20 R N 1.672 122.152 120.500 -0.033 0.000 2.237 20 R HA 0.052 4.393 4.340 0.001 0.000 0.219 20 R C 2.025 178.321 176.300 -0.006 0.000 1.080 20 R CA 1.303 57.381 56.100 -0.036 0.000 0.995 20 R CB -0.147 30.127 30.300 -0.042 0.000 0.875 20 R HN 0.602 nan 8.270 nan 0.000 0.462 21 G N -0.474 108.333 108.800 0.013 0.000 2.939 21 G HA2 -0.121 3.840 3.960 0.001 0.000 0.210 21 G HA3 -0.121 3.840 3.960 0.001 0.000 0.210 21 G C 0.156 175.074 174.900 0.030 0.000 1.160 21 G CA -0.318 44.790 45.100 0.013 0.000 0.770 21 G HN 0.242 nan 8.290 nan 0.000 0.543 22 H N 1.871 120.922 119.070 -0.032 0.000 2.928 22 H HA 0.061 4.617 4.556 0.001 0.000 0.338 22 H C -1.141 174.180 175.328 -0.011 0.000 1.047 22 H CA -1.167 54.868 56.048 -0.023 0.000 1.435 22 H CB 1.990 31.735 29.762 -0.028 0.000 1.428 22 H HN -0.013 nan 8.280 nan 0.000 0.590 23 P HA -0.195 nan 4.420 nan 0.000 0.216 23 P C 1.087 178.458 177.300 0.118 0.000 1.150 23 P CA 2.027 65.084 63.100 -0.072 0.000 0.843 23 P CB -0.024 31.567 31.700 -0.183 0.000 0.787 24 A N -0.457 122.586 122.820 0.371 0.000 1.930 24 A HA -0.097 4.224 4.320 0.001 0.000 0.217 24 A C 2.458 180.177 177.584 0.224 0.000 1.175 24 A CA 1.646 53.855 52.037 0.288 0.000 0.627 24 A CB -1.515 17.655 19.000 0.284 0.000 0.815 24 A HN 0.088 nan 8.150 nan 0.000 0.443 25 V N -0.043 119.989 119.914 0.196 0.000 2.379 25 V HA -0.203 3.917 4.120 0.001 0.000 0.245 25 V C 2.587 178.715 176.094 0.058 0.000 1.044 25 V CA 1.945 64.284 62.300 0.067 0.000 1.036 25 V CB -0.755 31.047 31.823 -0.035 0.000 0.664 25 V HN 0.522 nan 8.190 nan 0.000 0.453 26 R N 0.423 120.959 120.500 0.060 0.000 2.096 26 R HA -0.123 4.218 4.340 0.001 0.000 0.235 26 R C 2.425 178.750 176.300 0.042 0.000 1.127 26 R CA 1.485 57.606 56.100 0.034 0.000 0.968 26 R CB -0.613 29.698 30.300 0.018 0.000 0.861 26 R HN 0.527 nan 8.270 nan 0.000 0.440 27 A N 1.328 124.184 122.820 0.060 0.000 1.902 27 A HA -0.223 4.097 4.320 0.001 0.000 0.217 27 A C 1.802 179.425 177.584 0.065 0.000 1.181 27 A CA 1.856 53.927 52.037 0.057 0.000 0.623 27 A CB -0.487 18.551 19.000 0.064 0.000 0.818 27 A HN 0.239 nan 8.150 nan 0.000 0.443 28 D N -0.372 120.087 120.400 0.098 0.000 2.144 28 D HA -0.003 4.638 4.640 0.001 0.000 0.200 28 D C 2.058 178.406 176.300 0.079 0.000 0.978 28 D CA 1.421 55.489 54.000 0.113 0.000 0.833 28 D CB -0.192 40.749 40.800 0.235 0.000 0.961 28 D HN 0.333 nan 8.370 nan 0.000 0.470 29 A N 0.189 123.045 122.820 0.059 0.000 1.908 29 A HA -0.163 4.158 4.320 0.001 0.000 0.218 29 A C 2.398 179.997 177.584 0.025 0.000 1.181 29 A CA 1.387 53.443 52.037 0.031 0.000 0.627 29 A CB -0.846 18.162 19.000 0.014 0.000 0.818 29 A HN 0.362 nan 8.150 nan 0.000 0.445 30 I N -0.503 120.082 120.570 0.026 0.000 2.142 30 I HA -0.305 3.866 4.170 0.001 0.000 0.240 30 I C 3.240 179.369 176.117 0.020 0.000 1.078 30 I CA 1.726 63.038 61.300 0.020 0.000 1.343 30 I CB -0.497 37.514 38.000 0.018 0.000 1.046 30 I HN 0.444 nan 8.210 nan 0.000 0.405 31 R N 0.736 121.252 120.500 0.027 0.000 2.096 31 R HA -0.103 4.238 4.340 0.001 0.000 0.235 31 R C 2.177 178.489 176.300 0.020 0.000 1.127 31 R CA 1.423 57.537 56.100 0.024 0.000 0.968 31 R CB -1.232 29.085 30.300 0.028 0.000 0.861 31 R HN 0.286 nan 8.270 nan 0.000 0.440 32 R N -1.170 119.344 120.500 0.024 0.000 2.200 32 R HA 0.061 4.402 4.340 0.001 0.000 0.208 32 R C 1.428 177.734 176.300 0.010 0.000 1.033 32 R CA 0.760 56.870 56.100 0.017 0.000 1.000 32 R CB -0.362 29.952 30.300 0.023 0.000 0.906 32 R HN 0.741 nan 8.270 nan 0.000 0.462 33 G N 2.419 111.226 108.800 0.011 0.000 2.225 33 G HA2 -0.308 3.653 3.960 0.001 0.000 0.264 33 G HA3 -0.308 3.653 3.960 0.001 0.000 0.264 33 G C -0.162 174.740 174.900 0.004 0.000 1.060 33 G CA 0.981 46.085 45.100 0.007 0.000 0.833 33 G HN 0.471 nan 8.290 nan 0.000 0.498 34 K N -1.734 118.669 120.400 0.005 0.000 2.578 34 K HA 0.634 4.955 4.320 0.001 0.000 0.287 34 K C -0.132 176.467 176.600 -0.002 0.000 1.010 34 K CA -1.378 54.910 56.287 0.001 0.000 0.889 34 K CB 1.252 33.751 32.500 -0.001 0.000 1.514 34 K HN 0.113 nan 8.250 nan 0.000 0.424 35 R N 0.669 121.165 120.500 -0.006 0.000 2.590 35 R HA 0.083 4.424 4.340 0.001 0.000 0.274 35 R C -1.927 174.360 176.300 -0.022 0.000 1.061 35 R CA -1.502 54.591 56.100 -0.012 0.000 1.081 35 R CB 0.029 30.322 30.300 -0.011 0.000 0.984 35 R HN 0.413 nan 8.270 nan 0.000 0.448 36 P HA -0.267 nan 4.420 nan 0.000 0.217 36 P C 0.808 178.066 177.300 -0.070 0.000 1.151 36 P CA 1.557 64.622 63.100 -0.058 0.000 0.849 36 P CB 0.080 31.745 31.700 -0.059 0.000 0.787 37 E N -0.444 119.726 120.200 -0.050 0.000 2.338 37 E HA -0.151 4.200 4.350 0.001 0.000 0.197 37 E C 1.181 177.754 176.600 -0.045 0.000 1.007 37 E CA 0.837 57.209 56.400 -0.048 0.000 0.849 37 E CB -0.476 29.206 29.700 -0.030 0.000 0.774 37 E HN 0.146 nan 8.360 nan 0.000 0.506 38 K N 0.492 120.869 120.400 -0.038 0.000 2.374 38 K HA 0.273 4.594 4.320 0.001 0.000 0.196 38 K C 0.426 176.996 176.600 -0.048 0.000 1.023 38 K CA 0.027 56.297 56.287 -0.028 0.000 1.103 38 K CB 0.650 33.144 32.500 -0.010 0.000 0.848 38 K HN 0.242 nan 8.250 nan 0.000 0.528 39 I N 1.777 122.307 120.570 -0.066 0.000 2.385 39 I HA 0.110 4.281 4.170 0.001 0.000 0.294 39 I C -0.031 176.030 176.117 -0.094 0.000 0.988 39 I CA -1.176 60.090 61.300 -0.057 0.000 1.265 39 I CB 1.128 39.113 38.000 -0.025 0.000 1.388 39 I HN -0.166 nan 8.210 nan 0.000 0.480 40 L N 6.476 127.650 121.223 -0.082 0.000 2.410 40 L HA 0.172 4.513 4.340 0.001 0.000 0.273 40 L C -0.292 176.599 176.870 0.034 0.000 1.152 40 L CA -0.029 54.744 54.840 -0.112 0.000 0.855 40 L CB 0.766 42.747 42.059 -0.131 0.000 1.129 40 L HN 0.413 nan 8.230 nan 0.000 0.463 41 L N 5.318 126.547 121.223 0.009 0.000 2.462 41 L HA 0.272 4.613 4.340 0.001 0.000 0.272 41 L C -0.658 176.344 176.870 0.221 0.000 1.166 41 L CA 0.682 55.611 54.840 0.149 0.000 0.880 41 L CB 0.219 42.302 42.059 0.040 0.000 1.142 41 L HN 0.675 nan 8.230 nan 0.000 0.473 42 D N 3.182 123.786 120.400 0.341 0.000 2.616 42 D HA 0.113 4.753 4.640 0.001 0.000 0.238 42 D C 0.056 176.373 176.300 0.028 0.000 1.354 42 D CA -0.340 53.731 54.000 0.120 0.000 0.970 42 D CB 1.217 42.036 40.800 0.032 0.000 1.369 42 D HN 0.676 nan 8.370 nan 0.000 0.585 43 D N 1.520 121.972 120.400 0.088 0.000 2.371 43 D HA -0.070 4.571 4.640 0.001 0.000 0.221 43 D C 0.646 176.977 176.300 0.052 0.000 0.986 43 D CA 0.304 54.364 54.000 0.100 0.000 0.899 43 D CB 0.234 41.123 40.800 0.148 0.000 0.902 43 D HN 0.096 nan 8.370 nan 0.000 0.530 44 S N -0.451 115.244 115.700 -0.007 0.000 2.522 44 S HA 0.063 4.534 4.470 0.001 0.000 0.227 44 S C 1.499 176.055 174.600 -0.073 0.000 0.986 44 S CA 0.279 58.458 58.200 -0.035 0.000 0.929 44 S CB 0.203 63.380 63.200 -0.038 0.000 0.769 44 S HN 0.361 nan 8.310 nan 0.000 0.529 45 K N -0.445 119.843 120.400 -0.186 0.000 2.424 45 K HA 0.197 4.517 4.320 0.001 0.000 0.198 45 K C 0.551 177.026 176.600 -0.208 0.000 1.190 45 K CA 0.323 56.434 56.287 -0.292 0.000 0.935 45 K CB 0.262 32.412 32.500 -0.583 0.000 1.087 45 K HN 0.261 nan 8.250 nan 0.000 0.524 46 H N -0.522 118.578 119.070 0.050 0.000 2.784 46 H HA 0.101 4.657 4.556 0.000 0.000 0.273 46 H C 1.351 176.667 175.328 -0.022 0.000 1.112 46 H CA -0.051 55.998 56.048 0.003 0.000 1.162 46 H CB 0.063 29.812 29.762 -0.022 0.000 1.586 46 H HN 0.261 nan 8.280 nan 0.000 0.548 47 H N 1.950 121.036 119.070 0.026 0.000 2.289 47 H HA -0.174 4.383 4.556 0.001 0.000 0.294 47 H C 1.700 176.999 175.328 -0.049 0.000 1.095 47 H CA 2.624 58.669 56.048 -0.004 0.000 1.256 47 H CB 0.294 30.054 29.762 -0.003 0.000 1.359 47 H HN 0.411 nan 8.280 nan 0.000 0.487 48 T N -1.709 112.804 114.554 -0.069 0.000 2.962 48 T HA 0.070 4.421 4.350 0.001 0.000 0.270 48 T C 2.080 176.502 174.700 -0.463 0.000 1.088 48 T CA 0.991 63.000 62.100 -0.151 0.000 1.127 48 T CB -0.462 68.462 68.868 0.093 0.000 0.883 48 T HN 0.427 nan 8.240 nan 0.000 0.493 49 A N 0.805 123.227 122.820 -0.663 0.000 2.169 49 A HA 0.442 4.763 4.320 0.001 0.000 0.212 49 A C 2.107 179.434 177.584 -0.429 0.000 1.153 49 A CA 0.337 51.791 52.037 -0.972 0.000 0.756 49 A CB -0.618 17.989 19.000 -0.655 0.000 0.813 49 A HN 0.565 nan 8.150 nan 0.000 0.471 50 M N -0.976 118.434 119.600 -0.317 0.000 2.495 50 M HA 0.098 4.578 4.480 0.001 0.000 0.237 50 M C 1.343 177.519 176.300 -0.206 0.000 1.131 50 M CA 0.239 55.408 55.300 -0.218 0.000 1.032 50 M CB 0.130 32.636 32.600 -0.156 0.000 1.513 50 M HN 0.244 nan 8.290 nan 0.000 0.488 51 K N 0.533 120.800 120.400 -0.222 0.000 2.152 51 K HA -0.123 4.198 4.320 0.001 0.000 0.206 51 K C 1.933 178.468 176.600 -0.107 0.000 1.048 51 K CA 1.829 58.020 56.287 -0.161 0.000 0.933 51 K CB -0.187 32.237 32.500 -0.126 0.000 0.721 51 K HN 0.353 nan 8.250 nan 0.000 0.447 52 S N 0.319 115.958 115.700 -0.100 0.000 2.593 52 S HA 0.113 4.584 4.470 0.001 0.000 0.217 52 S C 0.648 175.188 174.600 -0.099 0.000 0.966 52 S CA -0.346 57.807 58.200 -0.078 0.000 0.914 52 S CB -0.222 62.944 63.200 -0.056 0.000 0.776 52 S HN 0.060 nan 8.310 nan 0.000 0.523 53 L N 2.485 123.627 121.223 -0.134 0.000 2.426 53 L HA 0.302 4.643 4.340 0.001 0.000 0.271 53 L C 0.592 177.329 176.870 -0.223 0.000 1.169 53 L CA -0.401 54.323 54.840 -0.194 0.000 0.836 53 L CB 0.393 42.318 42.059 -0.224 0.000 1.112 53 L HN 0.230 nan 8.230 nan 0.000 0.465 54 E N 2.732 122.745 120.200 -0.312 0.000 2.392 54 E HA 0.023 4.374 4.350 0.001 0.000 0.259 54 E C 0.230 176.476 176.600 -0.590 0.000 1.108 54 E CA -0.284 55.943 56.400 -0.288 0.000 0.916 54 E CB 0.402 30.019 29.700 -0.139 0.000 0.989 54 E HN 0.504 nan 8.360 nan 0.000 0.432 55 F N -0.649 119.355 119.950 0.090 0.000 2.978 55 F HA -0.291 4.237 4.527 0.001 0.000 0.248 55 F C 0.990 176.843 175.800 0.088 0.000 0.994 55 F CA 0.654 58.724 58.000 0.118 0.000 0.849 55 F CB -1.249 37.894 39.000 0.239 0.000 0.737 55 F HN 0.425 nan 8.300 nan 0.000 0.800 56 R N 2.183 122.685 120.500 0.002 0.000 2.120 56 R HA -0.199 4.142 4.340 0.001 0.000 0.234 56 R C 2.225 178.582 176.300 0.094 0.000 1.123 56 R CA 1.959 58.048 56.100 -0.019 0.000 0.975 56 R CB -0.348 29.921 30.300 -0.052 0.000 0.866 56 R HN 0.824 nan 8.270 nan 0.000 0.446 57 E N 0.863 121.141 120.200 0.130 0.000 2.265 57 E HA -0.199 4.152 4.350 0.001 0.000 0.196 57 E C 0.925 177.698 176.600 0.290 0.000 0.996 57 E CA 1.244 57.753 56.400 0.183 0.000 0.832 57 E CB -0.202 29.569 29.700 0.118 0.000 0.756 57 E HN 0.326 nan 8.360 nan 0.000 0.491 58 K N 0.294 120.851 120.400 0.262 0.000 2.426 58 K HA 0.136 4.457 4.320 0.001 0.000 0.193 58 K C 0.750 177.508 176.600 0.264 0.000 1.028 58 K CA 0.021 56.464 56.287 0.260 0.000 1.047 58 K CB 0.425 33.020 32.500 0.158 0.000 0.821 58 K HN 0.021 nan 8.250 nan 0.000 0.513 59 R N -0.445 120.191 120.500 0.227 0.000 2.720 59 R HA 0.318 4.659 4.340 0.001 0.000 0.272 59 R C 0.457 176.849 176.300 0.154 0.000 0.991 59 R CA -0.064 56.146 56.100 0.185 0.000 1.010 59 R CB 1.336 31.700 30.300 0.106 0.000 1.141 59 R HN 0.164 nan 8.270 nan 0.000 0.494 60 G N 1.387 110.274 108.800 0.145 0.000 2.160 60 G HA2 -0.244 3.717 3.960 0.001 0.000 0.244 60 G HA3 -0.244 3.717 3.960 0.001 0.000 0.244 60 G C -0.076 174.913 174.900 0.149 0.000 1.022 60 G CA -0.196 44.990 45.100 0.142 0.000 0.741 60 G HN 0.381 nan 8.290 nan 0.000 0.508 61 R N -0.341 120.255 120.500 0.160 0.000 2.835 61 R HA 0.249 4.590 4.340 0.001 0.000 0.290 61 R C -1.817 174.594 176.300 0.184 0.000 1.410 61 R CA -1.301 54.887 56.100 0.147 0.000 1.590 61 R CB 1.168 31.532 30.300 0.107 0.000 1.288 61 R HN 0.265 nan 8.270 nan 0.000 0.637 62 P HA -0.120 nan 4.420 nan 0.000 0.230 62 P C 0.613 178.150 177.300 0.396 0.000 1.158 62 P CA 0.866 64.168 63.100 0.337 0.000 0.769 62 P CB 0.269 32.175 31.700 0.344 0.000 0.807 63 D N 0.397 120.998 120.400 0.335 0.000 2.178 63 D HA -0.153 4.488 4.640 0.001 0.000 0.201 63 D C 1.924 178.261 176.300 0.062 0.000 0.980 63 D CA 0.819 54.933 54.000 0.191 0.000 0.842 63 D CB -0.806 39.919 40.800 -0.124 0.000 0.948 63 D HN 0.233 nan 8.370 nan 0.000 0.472 64 I N 0.710 121.300 120.570 0.033 0.000 2.163 64 I HA -0.217 3.954 4.170 0.001 0.000 0.240 64 I C 2.800 178.842 176.117 -0.125 0.000 1.081 64 I CA 0.702 61.971 61.300 -0.051 0.000 1.353 64 I CB -0.253 37.724 38.000 -0.039 0.000 1.054 64 I HN -0.066 nan 8.210 nan 0.000 0.407 65 V N 0.702 120.572 119.914 -0.074 0.000 2.626 65 V HA -0.303 3.818 4.120 0.001 0.000 0.252 65 V C 2.458 178.377 176.094 -0.292 0.000 1.067 65 V CA 1.922 64.091 62.300 -0.218 0.000 1.081 65 V CB -0.767 31.037 31.823 -0.031 0.000 0.686 65 V HN 0.512 nan 8.190 nan 0.000 0.468 66 H N -0.222 118.611 119.070 -0.395 0.000 2.289 66 H HA -0.253 4.304 4.556 0.002 0.000 0.296 66 H C 2.277 177.293 175.328 -0.521 0.000 1.091 66 H CA 2.474 58.022 56.048 -0.833 0.000 1.274 66 H CB 0.162 29.440 29.762 -0.807 0.000 1.364 66 H HN 0.540 nan 8.280 nan 0.000 0.490 67 Q N -0.432 119.076 119.800 -0.486 0.000 2.123 67 Q HA -0.095 4.246 4.340 0.001 0.000 0.199 67 Q C 2.795 178.562 176.000 -0.389 0.000 0.966 67 Q CA 1.342 56.857 55.803 -0.480 0.000 0.845 67 Q CB 0.142 28.700 28.738 -0.300 0.000 0.907 67 Q HN 0.462 nan 8.270 nan 0.000 0.439 68 C N 0.369 119.426 119.300 -0.405 0.000 2.446 68 C HA -0.081 4.380 4.460 0.001 0.000 0.277 68 C C 2.472 177.228 174.990 -0.391 0.000 1.275 68 C CA 0.480 59.245 59.018 -0.421 0.000 1.727 68 C CB -0.869 26.442 27.740 -0.715 0.000 2.010 68 C HN 0.485 nan 8.230 nan 0.000 0.486 69 L N 0.199 121.143 121.223 -0.464 0.000 2.046 69 L HA -0.149 4.191 4.340 0.001 0.000 0.208 69 L C 2.568 179.323 176.870 -0.192 0.000 1.077 69 L CA 1.284 55.982 54.840 -0.237 0.000 0.747 69 L CB -0.549 41.400 42.059 -0.183 0.000 0.896 69 L HN 0.387 nan 8.230 nan 0.000 0.432 70 L N -0.777 120.273 121.223 -0.288 0.000 2.012 70 L HA -0.265 4.076 4.340 0.001 0.000 0.210 70 L C 2.592 179.355 176.870 -0.178 0.000 1.073 70 L CA 1.031 55.725 54.840 -0.242 0.000 0.748 70 L CB -0.548 41.305 42.059 -0.344 0.000 0.891 70 L HN 0.277 nan 8.230 nan 0.000 0.431 71 L N -0.182 120.927 121.223 -0.190 0.000 2.017 71 L HA -0.217 4.124 4.340 0.001 0.000 0.208 71 L C 2.351 179.142 176.870 -0.132 0.000 1.073 71 L CA 1.643 56.392 54.840 -0.151 0.000 0.745 71 L CB -0.650 41.315 42.059 -0.156 0.000 0.894 71 L HN 0.101 nan 8.230 nan 0.000 0.432 72 L N -0.658 120.483 121.223 -0.136 0.000 2.012 72 L HA -0.193 4.148 4.340 0.001 0.000 0.210 72 L C 2.284 179.125 176.870 -0.048 0.000 1.073 72 L CA 1.906 56.648 54.840 -0.164 0.000 0.748 72 L CB -0.599 41.359 42.059 -0.167 0.000 0.891 72 L HN 0.321 nan 8.230 nan 0.000 0.431 73 L N -0.791 120.403 121.223 -0.048 0.000 2.376 73 L HA -0.123 4.218 4.340 0.001 0.000 0.219 73 L C 1.674 178.506 176.870 -0.063 0.000 1.133 73 L CA 0.466 55.275 54.840 -0.052 0.000 0.816 73 L CB -0.652 41.364 42.059 -0.071 0.000 0.933 73 L HN 0.245 nan 8.230 nan 0.000 0.449 74 D N -0.492 119.869 120.400 -0.065 0.000 2.348 74 D HA -0.067 4.574 4.640 0.001 0.000 0.216 74 D C 1.241 177.517 176.300 -0.040 0.000 0.970 74 D CA 0.362 54.327 54.000 -0.059 0.000 0.889 74 D CB 0.043 40.801 40.800 -0.070 0.000 0.912 74 D HN 0.076 nan 8.370 nan 0.000 0.524 75 S N 1.298 116.988 115.700 -0.018 0.000 2.552 75 S HA 0.028 4.498 4.470 0.001 0.000 0.289 75 S C -1.396 173.210 174.600 0.011 0.000 1.304 75 S CA -1.054 57.160 58.200 0.023 0.000 1.063 75 S CB 1.120 64.393 63.200 0.120 0.000 0.848 75 S HN -0.024 nan 8.310 nan 0.000 0.499 76 P HA 0.085 nan 4.420 nan 0.000 0.241 76 P C 0.105 177.415 177.300 0.017 0.000 1.191 76 P CA -0.003 63.100 63.100 0.005 0.000 0.771 76 P CB 0.005 31.710 31.700 0.008 0.000 0.929 77 L N 1.534 122.804 121.223 0.079 0.000 2.290 77 L HA 0.227 4.568 4.340 0.001 0.000 0.284 77 L C 1.023 177.879 176.870 -0.024 0.000 1.078 77 L CA 0.119 55.033 54.840 0.125 0.000 0.815 77 L CB 0.284 42.532 42.059 0.315 0.000 1.162 77 L HN -0.217 nan 8.230 nan 0.000 0.435 78 R N 2.790 123.241 120.500 -0.081 0.000 2.546 78 R HA 0.150 4.491 4.340 0.001 0.000 0.320 78 R C 0.002 176.188 176.300 -0.189 0.000 1.021 78 R CA 0.103 56.058 56.100 -0.243 0.000 1.088 78 R CB 0.066 30.279 30.300 -0.145 0.000 1.278 78 R HN 0.777 nan 8.270 nan 0.000 0.557 79 D N 0.475 120.873 120.400 -0.004 0.000 2.370 79 D HA -0.017 4.624 4.640 0.001 0.000 0.230 79 D C 0.088 176.576 176.300 0.313 0.000 1.143 79 D CA -0.301 53.790 54.000 0.152 0.000 0.834 79 D CB -0.445 40.486 40.800 0.218 0.000 0.944 79 D HN 0.121 nan 8.370 nan 0.000 0.504 80 F N -1.625 118.436 119.950 0.184 0.000 2.599 80 F HA 0.659 5.187 4.527 0.001 0.000 0.311 80 F C -0.339 175.541 175.800 0.134 0.000 1.076 80 F CA -1.379 56.740 58.000 0.198 0.000 0.937 80 F CB 1.089 40.248 39.000 0.264 0.000 1.282 80 F HN -0.320 nan 8.300 nan 0.000 0.460 81 E N 0.919 121.356 120.200 0.394 0.000 2.250 81 E HA 0.677 5.028 4.350 0.001 0.000 0.265 81 E C -1.347 175.425 176.600 0.286 0.000 1.033 81 E CA -1.231 55.318 56.400 0.248 0.000 0.888 81 E CB 2.504 32.388 29.700 0.307 0.000 1.151 81 E HN 0.495 nan 8.360 nan 0.000 0.412 82 V N 2.273 122.153 119.914 -0.056 0.000 2.577 82 V HA 0.350 4.471 4.120 0.001 0.000 0.303 82 V C -1.387 174.541 176.094 -0.276 0.000 1.042 82 V CA -0.752 61.535 62.300 -0.021 0.000 0.872 82 V CB 0.740 32.560 31.823 -0.005 0.000 0.998 82 V HN 0.554 nan 8.190 nan 0.000 0.423 83 Y N 2.465 122.861 120.300 0.160 0.000 2.536 83 Y HA 0.752 5.303 4.550 0.001 0.000 0.347 83 Y C -0.195 175.845 175.900 0.233 0.000 1.000 83 Y CA -1.092 57.119 58.100 0.184 0.000 1.051 83 Y CB 2.426 41.004 38.460 0.196 0.000 1.259 83 Y HN 0.338 nan 8.280 nan 0.000 0.468 84 V N 1.744 121.897 119.914 0.397 0.000 2.444 84 V HA 0.233 4.354 4.120 0.001 0.000 0.294 84 V C -1.046 175.269 176.094 0.370 0.000 1.022 84 V CA -0.805 61.729 62.300 0.390 0.000 0.850 84 V CB 1.191 33.190 31.823 0.293 0.000 0.992 84 V HN 0.807 nan 8.190 nan 0.000 0.426 85 H N 3.216 122.457 119.070 0.284 0.000 2.488 85 H HA 0.633 5.190 4.556 0.002 0.000 0.322 85 H C 0.316 175.808 175.328 0.273 0.000 1.078 85 H CA 0.014 56.208 56.048 0.243 0.000 1.260 85 H CB 1.426 31.305 29.762 0.195 0.000 1.425 85 H HN 0.779 nan 8.280 nan 0.000 0.471 86 T N 1.886 116.374 114.554 -0.110 0.000 2.881 86 T HA 0.151 4.502 4.350 0.001 0.000 0.278 86 T C 1.661 176.267 174.700 -0.157 0.000 0.982 86 T CA -0.869 61.235 62.100 0.007 0.000 0.989 86 T CB 0.794 69.786 68.868 0.206 0.000 1.058 86 T HN 0.677 nan 8.240 nan 0.000 0.529 87 L N 0.795 122.067 121.223 0.080 0.000 2.187 87 L HA -0.096 4.245 4.340 0.001 0.000 0.213 87 L C 2.072 179.009 176.870 0.110 0.000 1.100 87 L CA 1.496 56.425 54.840 0.148 0.000 0.765 87 L CB -0.620 41.609 42.059 0.282 0.000 0.904 87 L HN 0.741 nan 8.230 nan 0.000 0.437 88 N N -0.881 117.880 118.700 0.100 0.000 2.270 88 N HA 0.117 4.858 4.740 0.001 0.000 0.198 88 N C 1.067 176.599 175.510 0.037 0.000 1.117 88 N CA 0.531 53.634 53.050 0.089 0.000 0.845 88 N CB 0.743 39.322 38.487 0.154 0.000 0.980 88 N HN 0.325 nan 8.380 nan 0.000 0.486 89 G N 0.860 109.629 108.800 -0.052 0.000 2.157 89 G HA2 -0.284 3.677 3.960 0.001 0.000 0.248 89 G HA3 -0.284 3.677 3.960 0.001 0.000 0.248 89 G C -0.209 174.746 174.900 0.093 0.000 0.979 89 G CA -0.210 44.893 45.100 0.005 0.000 0.650 89 G HN 0.375 nan 8.290 nan 0.000 0.529 90 E N -0.019 120.246 120.200 0.108 0.000 2.373 90 E HA 0.529 4.880 4.350 0.001 0.000 0.263 90 E C 0.331 177.084 176.600 0.255 0.000 1.073 90 E CA -0.316 56.220 56.400 0.226 0.000 0.894 90 E CB 1.004 30.914 29.700 0.349 0.000 1.008 90 E HN 0.164 nan 8.360 nan 0.000 0.420 91 I N 3.332 124.080 120.570 0.296 0.000 2.389 91 I HA 0.319 4.490 4.170 0.001 0.000 0.288 91 I C -0.341 175.907 176.117 0.218 0.000 0.999 91 I CA -0.409 61.057 61.300 0.277 0.000 1.129 91 I CB 0.784 38.931 38.000 0.245 0.000 1.288 91 I HN 0.441 nan 8.210 nan 0.000 0.444 92 I N 5.570 126.222 120.570 0.135 0.000 2.378 92 I HA 0.264 4.435 4.170 0.001 0.000 0.291 92 I C -0.763 175.467 176.117 0.188 0.000 0.992 92 I CA -0.651 60.618 61.300 -0.051 0.000 1.154 92 I CB 1.845 39.663 38.000 -0.305 0.000 1.315 92 I HN 0.571 nan 8.210 nan 0.000 0.448 93 W N 7.691 128.978 121.300 -0.021 0.000 2.390 93 W HA 0.618 5.279 4.660 0.001 0.000 0.312 93 W C -1.340 175.088 176.519 -0.151 0.000 1.123 93 W CA -0.570 56.694 57.345 -0.134 0.000 1.202 93 W CB 1.115 30.524 29.460 -0.086 0.000 1.251 93 W HN 0.113 nan 8.180 nan 0.000 0.511 94 V N 7.582 126.959 119.914 -0.895 0.000 2.350 94 V HA 0.109 4.229 4.120 0.001 0.000 0.285 94 V C 0.319 175.617 176.094 -1.327 0.000 1.014 94 V CA -1.257 60.543 62.300 -0.834 0.000 0.831 94 V CB 0.790 32.391 31.823 -0.370 0.000 1.000 94 V HN 0.612 nan 8.190 nan 0.000 0.433 95 N N 3.283 121.098 118.700 -1.474 0.000 2.357 95 N HA -0.058 4.683 4.740 0.001 0.000 0.257 95 N C 1.250 176.438 175.510 -0.537 0.000 1.250 95 N CA 0.162 52.560 53.050 -1.086 0.000 0.862 95 N CB 0.772 38.922 38.487 -0.560 0.000 1.066 95 N HN 0.608 nan 8.380 nan 0.000 0.468 96 R N 2.451 122.726 120.500 -0.375 0.000 2.159 96 R HA -0.081 4.259 4.340 0.001 0.000 0.237 96 R C 0.708 176.871 176.300 -0.229 0.000 1.131 96 R CA 1.555 57.477 56.100 -0.297 0.000 0.982 96 R CB 0.031 30.154 30.300 -0.294 0.000 0.868 96 R HN 0.594 nan 8.270 nan 0.000 0.453 97 E N -0.234 119.859 120.200 -0.179 0.000 2.489 97 E HA 0.051 4.402 4.350 0.001 0.000 0.193 97 E C -0.204 176.329 176.600 -0.111 0.000 1.057 97 E CA 0.246 56.572 56.400 -0.123 0.000 0.866 97 E CB 0.162 29.815 29.700 -0.078 0.000 0.916 97 E HN 0.174 nan 8.360 nan 0.000 0.500 98 T N 2.091 116.558 114.554 -0.146 0.000 2.888 98 T HA 0.143 4.494 4.350 0.001 0.000 0.301 98 T C 0.510 175.164 174.700 -0.076 0.000 1.001 98 T CA 0.095 62.128 62.100 -0.112 0.000 1.147 98 T CB 0.597 69.376 68.868 -0.149 0.000 0.931 98 T HN -0.059 nan 8.240 nan 0.000 0.541 99 R N 3.414 123.888 120.500 -0.044 0.000 2.230 99 R HA 0.350 4.691 4.340 0.001 0.000 0.337 99 R C -0.220 176.084 176.300 0.007 0.000 1.063 99 R CA -0.470 55.615 56.100 -0.024 0.000 0.935 99 R CB 0.521 30.810 30.300 -0.018 0.000 1.121 99 R HN 0.518 nan 8.270 nan 0.000 0.486 100 L N 4.412 125.651 121.223 0.026 0.000 2.436 100 L HA 0.294 4.635 4.340 0.001 0.000 0.265 100 L C -1.792 175.151 176.870 0.121 0.000 1.168 100 L CA -2.054 52.847 54.840 0.103 0.000 0.815 100 L CB 0.460 42.610 42.059 0.152 0.000 1.109 100 L HN 0.234 nan 8.230 nan 0.000 0.462 101 P HA 0.090 nan 4.420 nan 0.000 0.267 101 P C -0.114 177.329 177.300 0.239 0.000 1.205 101 P CA 0.005 63.201 63.100 0.160 0.000 0.765 101 P CB 0.506 32.293 31.700 0.145 0.000 0.828 102 R N 1.472 122.067 120.500 0.159 0.000 2.161 102 R HA 0.012 4.353 4.340 0.001 0.000 0.213 102 R C 0.967 177.409 176.300 0.237 0.000 1.055 102 R CA 0.346 56.537 56.100 0.153 0.000 0.996 102 R CB -0.124 30.203 30.300 0.045 0.000 0.901 102 R HN 0.529 nan 8.270 nan 0.000 0.456 103 N N 0.688 119.497 118.700 0.181 0.000 2.458 103 N HA -0.102 4.639 4.740 0.001 0.000 0.270 103 N C 0.463 176.066 175.510 0.155 0.000 1.102 103 N CA 0.070 53.220 53.050 0.167 0.000 0.967 103 N CB 0.826 39.370 38.487 0.095 0.000 1.078 103 N HN 0.037 nan 8.380 nan 0.000 0.471 104 Y N 5.579 125.909 120.300 0.051 0.000 2.165 104 Y HA -0.212 4.340 4.550 0.002 0.000 0.286 104 Y C 1.356 177.225 175.900 -0.051 0.000 1.155 104 Y CA 2.099 60.129 58.100 -0.117 0.000 1.164 104 Y CB -0.139 38.323 38.460 0.003 0.000 0.978 104 Y HN 0.687 nan 8.280 nan 0.000 0.513 105 N N -0.476 118.182 118.700 -0.071 0.000 2.188 105 N HA -0.127 4.614 4.740 0.001 0.000 0.184 105 N C 1.773 177.188 175.510 -0.158 0.000 1.018 105 N CA 1.047 53.999 53.050 -0.163 0.000 0.858 105 N CB -0.115 38.364 38.487 -0.013 0.000 0.989 105 N HN 0.247 nan 8.380 nan 0.000 0.426 106 R N 0.112 120.567 120.500 -0.075 0.000 2.092 106 R HA -0.065 4.276 4.340 0.001 0.000 0.231 106 R C 1.811 178.067 176.300 -0.074 0.000 1.119 106 R CA 0.694 56.763 56.100 -0.051 0.000 0.970 106 R CB -0.637 29.667 30.300 0.006 0.000 0.864 106 R HN 0.305 nan 8.270 nan 0.000 0.440 107 F N 1.615 121.400 119.950 -0.276 0.000 2.102 107 F HA -0.196 4.333 4.527 0.002 0.000 0.298 107 F C 2.167 177.785 175.800 -0.303 0.000 1.105 107 F CA 1.161 58.967 58.000 -0.322 0.000 1.239 107 F CB -0.347 38.262 39.000 -0.653 0.000 0.991 107 F HN -0.307 nan 8.300 nan 0.000 0.474 108 V N 0.550 120.182 119.914 -0.470 0.000 2.332 108 V HA -0.276 3.845 4.120 0.001 0.000 0.248 108 V C 2.759 178.656 176.094 -0.328 0.000 1.055 108 V CA 2.040 64.056 62.300 -0.472 0.000 1.038 108 V CB -1.677 29.863 31.823 -0.471 0.000 0.651 108 V HN 0.564 nan 8.190 nan 0.000 0.450 109 G N -0.497 108.161 108.800 -0.237 0.000 2.422 109 G HA2 -0.244 3.716 3.960 0.001 0.000 0.218 109 G HA3 -0.244 3.716 3.960 0.001 0.000 0.218 109 G C 1.572 176.387 174.900 -0.143 0.000 1.146 109 G CA 1.065 46.076 45.100 -0.147 0.000 0.769 109 G HN 0.450 nan 8.290 nan 0.000 0.547 110 L N 0.230 121.338 121.223 -0.193 0.000 2.093 110 L HA 0.084 4.424 4.340 0.001 0.000 0.208 110 L C 2.675 179.435 176.870 -0.184 0.000 1.085 110 L CA 1.439 56.181 54.840 -0.164 0.000 0.755 110 L CB -0.269 41.697 42.059 -0.155 0.000 0.904 110 L HN 0.072 nan 8.230 nan 0.000 0.435 111 M N -0.753 118.643 119.600 -0.339 0.000 2.159 111 M HA -0.183 4.298 4.480 0.001 0.000 0.263 111 M C 2.147 178.505 176.300 0.097 0.000 1.063 111 M CA 1.495 56.692 55.300 -0.172 0.000 1.110 111 M CB -1.132 31.254 32.600 -0.357 0.000 1.374 111 M HN 0.350 nan 8.290 nan 0.000 0.411 112 E N 0.118 120.303 120.200 -0.025 0.000 2.085 112 E HA -0.227 4.124 4.350 0.001 0.000 0.194 112 E C 2.101 178.762 176.600 0.102 0.000 0.994 112 E CA 1.297 57.715 56.400 0.031 0.000 0.801 112 E CB -0.171 29.505 29.700 -0.040 0.000 0.743 112 E HN 0.445 nan 8.360 nan 0.000 0.453 113 K N 0.835 121.264 120.400 0.048 0.000 2.057 113 K HA -0.182 4.138 4.320 0.001 0.000 0.207 113 K C 2.259 178.920 176.600 0.103 0.000 1.049 113 K CA 0.838 57.159 56.287 0.056 0.000 0.931 113 K CB -0.101 32.408 32.500 0.015 0.000 0.714 113 K HN 0.037 nan 8.250 nan 0.000 0.440 114 L N 0.640 121.931 121.223 0.112 0.000 2.042 114 L HA -0.131 4.209 4.340 0.001 0.000 0.210 114 L C 1.871 178.905 176.870 0.273 0.000 1.076 114 L CA 1.731 56.647 54.840 0.128 0.000 0.749 114 L CB -0.537 41.528 42.059 0.010 0.000 0.893 114 L HN 0.129 nan 8.230 nan 0.000 0.432 115 F N -0.105 119.980 119.950 0.225 0.000 2.234 115 F HA -0.139 4.388 4.527 0.000 0.000 0.299 115 F C 2.524 178.363 175.800 0.066 0.000 1.087 115 F CA 1.468 59.595 58.000 0.211 0.000 1.340 115 F CB -0.351 38.725 39.000 0.127 0.000 1.031 115 F HN 0.263 nan 8.300 nan 0.000 0.500 116 E N 0.550 120.881 120.200 0.217 0.000 2.033 116 E HA -0.130 4.221 4.350 0.001 0.000 0.189 116 E C 1.765 178.410 176.600 0.076 0.000 0.979 116 E CA 1.582 58.049 56.400 0.111 0.000 0.802 116 E CB -0.209 29.542 29.700 0.084 0.000 0.763 116 E HN 0.407 nan 8.360 nan 0.000 0.449 117 E N -0.695 119.557 120.200 0.087 0.000 2.400 117 E HA 0.081 4.432 4.350 0.001 0.000 0.195 117 E C 0.307 176.957 176.600 0.084 0.000 1.012 117 E CA 0.211 56.652 56.400 0.068 0.000 0.875 117 E CB 0.448 30.183 29.700 0.059 0.000 0.859 117 E HN 0.065 nan 8.360 nan 0.000 0.498 118 R N -0.622 119.959 120.500 0.135 0.000 3.785 118 R HA -0.149 4.192 4.340 0.001 0.000 0.476 118 R C 0.409 176.846 176.300 0.229 0.000 0.905 118 R CA 1.212 57.449 56.100 0.228 0.000 1.412 118 R CB -1.723 28.642 30.300 0.108 0.000 2.077 118 R HN 0.227 nan 8.270 nan 0.000 0.504 119 R N 0.019 120.597 120.500 0.131 0.000 2.739 119 R HA 0.628 4.969 4.340 0.001 0.000 0.271 119 R C -1.126 175.211 176.300 0.061 0.000 1.010 119 R CA -0.808 55.349 56.100 0.096 0.000 0.897 119 R CB 1.470 31.825 30.300 0.091 0.000 1.236 119 R HN -0.031 nan 8.270 nan 0.000 0.466 120 I N 2.362 122.960 120.570 0.046 0.000 2.533 120 I HA 0.333 4.504 4.170 0.001 0.000 0.290 120 I C -0.224 175.915 176.117 0.037 0.000 1.056 120 I CA -0.412 60.905 61.300 0.028 0.000 1.057 120 I CB 1.767 39.767 38.000 0.000 0.000 1.240 120 I HN 0.798 nan 8.210 nan 0.000 0.423 121 T N 1.810 116.384 114.554 0.034 0.000 2.906 121 T HA 0.825 5.176 4.350 0.001 0.000 0.295 121 T C -0.459 174.256 174.700 0.026 0.000 1.061 121 T CA -0.862 61.262 62.100 0.040 0.000 1.000 121 T CB 2.298 71.192 68.868 0.043 0.000 1.103 121 T HN 0.659 nan 8.240 nan 0.000 0.486 122 A N 1.956 124.793 122.820 0.028 0.000 2.690 122 A HA 0.771 5.092 4.320 0.001 0.000 0.342 122 A C 1.368 178.965 177.584 0.022 0.000 1.410 122 A CA 0.137 52.186 52.037 0.019 0.000 0.958 122 A CB -1.108 17.901 19.000 0.015 0.000 1.153 122 A HN 2.162 nan 8.150 nan 0.000 0.497 123 G N 2.031 110.843 108.800 0.020 0.000 2.596 123 G HA2 -0.364 3.597 3.960 0.001 0.000 0.304 123 G HA3 -0.364 3.597 3.960 0.001 0.000 0.304 123 G C 0.627 175.542 174.900 0.024 0.000 1.189 123 G CA 0.739 45.851 45.100 0.019 0.000 0.986 123 G HN 0.520 nan 8.290 nan 0.000 0.548 124 D N 1.421 121.835 120.400 0.024 0.000 2.347 124 D HA 0.167 4.808 4.640 0.001 0.000 0.215 124 D C 1.223 177.544 176.300 0.036 0.000 0.976 124 D CA 1.295 55.311 54.000 0.026 0.000 0.884 124 D CB -0.115 40.698 40.800 0.020 0.000 0.915 124 D HN 0.346 nan 8.370 nan 0.000 0.526 125 T N 0.680 115.260 114.554 0.043 0.000 2.767 125 T HA 0.254 4.605 4.350 0.001 0.000 0.288 125 T C 0.254 175.006 174.700 0.087 0.000 0.963 125 T CA -0.364 61.775 62.100 0.064 0.000 1.019 125 T CB 1.626 70.527 68.868 0.055 0.000 0.923 125 T HN -0.177 nan 8.240 nan 0.000 0.468 126 T N 4.463 119.100 114.554 0.138 0.000 2.794 126 T HA 0.261 4.612 4.350 0.001 0.000 0.296 126 T C 1.377 176.211 174.700 0.224 0.000 0.949 126 T CA -0.398 61.819 62.100 0.195 0.000 1.101 126 T CB 0.479 69.499 68.868 0.255 0.000 0.905 126 T HN 0.414 nan 8.240 nan 0.000 0.516 127 L N 2.918 124.201 121.223 0.099 0.000 2.286 127 L HA 0.437 4.778 4.340 0.001 0.000 0.203 127 L C 0.332 177.122 176.870 -0.134 0.000 1.068 127 L CA 0.663 55.483 54.840 -0.034 0.000 0.811 127 L CB 0.170 42.207 42.059 -0.037 0.000 0.989 127 L HN 0.522 nan 8.230 nan 0.000 0.467 128 I N -0.034 120.521 120.570 -0.024 0.000 2.644 128 I HA 0.266 4.436 4.170 0.001 0.000 0.291 128 I C -1.127 175.019 176.117 0.048 0.000 1.180 128 I CA -0.483 60.783 61.300 -0.058 0.000 1.040 128 I CB 2.409 40.346 38.000 -0.105 0.000 1.255 128 I HN 0.087 nan 8.210 nan 0.000 0.422 129 E N 4.664 124.923 120.200 0.098 0.000 2.407 129 E HA 0.492 4.843 4.350 0.001 0.000 0.279 129 E C -1.734 174.869 176.600 0.005 0.000 1.012 129 E CA -0.870 55.582 56.400 0.086 0.000 0.800 129 E CB 1.797 31.608 29.700 0.186 0.000 1.276 129 E HN 0.225 nan 8.360 nan 0.000 0.452 130 F N 1.417 121.394 119.950 0.045 0.000 2.484 130 F HA 0.286 4.813 4.527 0.000 0.000 0.360 130 F C 0.670 176.514 175.800 0.074 0.000 1.101 130 F CA -0.038 57.982 58.000 0.033 0.000 1.251 130 F CB 0.798 39.770 39.000 -0.046 0.000 1.132 130 F HN 0.111 nan 8.300 nan 0.000 0.570 131 K N 1.651 122.218 120.400 0.280 0.000 2.164 131 K HA 0.164 4.485 4.320 0.001 0.000 0.258 131 K C -0.729 175.965 176.600 0.158 0.000 0.951 131 K CA -0.715 55.685 56.287 0.189 0.000 0.844 131 K CB 1.520 34.129 32.500 0.182 0.000 1.099 131 K HN 0.418 nan 8.250 nan 0.000 0.435 132 D N 2.515 122.974 120.400 0.099 0.000 3.085 132 D HA 0.104 4.745 4.640 0.001 0.000 0.243 132 D C -0.349 175.984 176.300 0.056 0.000 1.232 132 D CA -0.207 53.835 54.000 0.070 0.000 0.913 132 D CB -0.311 40.514 40.800 0.043 0.000 1.108 132 D HN 0.316 nan 8.370 nan 0.000 0.468 133 V N -2.429 117.528 119.914 0.072 0.000 3.156 133 V HA 0.993 5.114 4.120 0.001 0.000 0.310 133 V C 0.435 176.568 176.094 0.065 0.000 1.234 133 V CA -0.770 61.560 62.300 0.050 0.000 1.065 133 V CB 1.397 33.238 31.823 0.029 0.000 1.088 133 V HN 0.074 nan 8.190 nan 0.000 0.451 134 G N -0.907 107.919 108.800 0.043 0.000 2.597 134 G HA2 0.534 4.495 3.960 0.001 0.000 0.317 134 G HA3 0.534 4.495 3.960 0.001 0.000 0.317 134 G C 0.120 175.034 174.900 0.024 0.000 1.230 134 G CA -0.280 44.854 45.100 0.057 0.000 0.996 134 G HN 1.133 nan 8.290 nan 0.000 0.490 135 L N 0.400 121.641 121.223 0.030 0.000 2.081 135 L HA -0.139 4.202 4.340 0.001 0.000 0.212 135 L C 3.044 179.854 176.870 -0.101 0.000 1.080 135 L CA 2.540 57.338 54.840 -0.071 0.000 0.754 135 L CB -0.499 41.438 42.059 -0.203 0.000 0.893 135 L HN 0.764 nan 8.230 nan 0.000 0.433 136 R N -1.233 119.228 120.500 -0.065 0.000 2.159 136 R HA -0.142 4.199 4.340 0.001 0.000 0.237 136 R C 1.449 177.711 176.300 -0.063 0.000 1.131 136 R CA 1.686 57.750 56.100 -0.060 0.000 0.982 136 R CB -0.966 29.314 30.300 -0.033 0.000 0.868 136 R HN 0.411 nan 8.270 nan 0.000 0.453 137 D N 1.620 121.983 120.400 -0.062 0.000 2.213 137 D HA -0.042 4.598 4.640 0.001 0.000 0.205 137 D C 2.060 178.296 176.300 -0.107 0.000 0.961 137 D CA 1.287 55.250 54.000 -0.063 0.000 0.853 137 D CB 0.004 40.781 40.800 -0.038 0.000 0.967 137 D HN 0.535 nan 8.370 nan 0.000 0.496 138 I N -0.635 119.826 120.570 -0.181 0.000 3.251 138 I HA -0.064 4.106 4.170 0.001 0.000 0.277 138 I C 1.928 177.902 176.117 -0.238 0.000 1.268 138 I CA 0.394 61.497 61.300 -0.329 0.000 1.449 138 I CB -0.122 37.441 38.000 -0.729 0.000 1.083 138 I HN -0.180 nan 8.210 nan 0.000 0.464 139 V N -1.539 118.280 119.914 -0.157 0.000 3.647 139 V HA 0.288 4.409 4.120 0.001 0.000 0.279 139 V C 1.217 177.274 176.094 -0.063 0.000 1.314 139 V CA -0.321 61.917 62.300 -0.105 0.000 1.125 139 V CB -1.062 30.697 31.823 -0.107 0.000 0.907 139 V HN 0.240 nan 8.190 nan 0.000 0.434 140 R N 1.487 121.953 120.500 -0.057 0.000 2.537 140 R HA 0.353 4.693 4.340 0.001 0.000 0.281 140 R C 1.485 177.774 176.300 -0.019 0.000 0.988 140 R CA 1.153 57.233 56.100 -0.033 0.000 1.077 140 R CB 0.107 30.389 30.300 -0.029 0.000 0.932 140 R HN 0.768 nan 8.270 nan 0.000 0.409 141 G N 2.602 111.394 108.800 -0.013 0.000 2.162 141 G HA2 -0.335 3.626 3.960 0.001 0.000 0.260 141 G HA3 -0.335 3.626 3.960 0.001 0.000 0.260 141 G C -0.027 174.875 174.900 0.002 0.000 0.976 141 G CA 0.253 45.351 45.100 -0.003 0.000 0.655 141 G HN 0.556 nan 8.290 nan 0.000 0.533 142 R N -0.082 120.414 120.500 -0.006 0.000 2.750 142 R HA 0.449 4.790 4.340 0.001 0.000 0.281 142 R C -1.349 174.938 176.300 -0.022 0.000 0.972 142 R CA -1.050 55.047 56.100 -0.005 0.000 0.912 142 R CB 1.186 31.486 30.300 0.001 0.000 1.187 142 R HN 0.047 nan 8.270 nan 0.000 0.464 143 D N 2.091 122.475 120.400 -0.027 0.000 2.338 143 D HA 0.066 4.707 4.640 0.001 0.000 0.255 143 D C -0.213 176.053 176.300 -0.057 0.000 1.237 143 D CA 0.131 54.103 54.000 -0.047 0.000 0.883 143 D CB 1.125 41.890 40.800 -0.057 0.000 1.087 143 D HN 0.074 nan 8.370 nan 0.000 0.485 144 V N 4.403 124.288 119.914 -0.048 0.000 2.470 144 V HA 0.108 4.229 4.120 0.001 0.000 0.276 144 V C 0.604 176.652 176.094 -0.075 0.000 1.040 144 V CA -0.267 61.999 62.300 -0.056 0.000 1.008 144 V CB 0.516 32.324 31.823 -0.026 0.000 0.990 144 V HN 0.296 nan 8.190 nan 0.000 0.477 145 L N 6.480 127.630 121.223 -0.122 0.000 2.318 145 L HA 0.485 4.826 4.340 0.001 0.000 0.277 145 L C -0.590 176.131 176.870 -0.247 0.000 1.008 145 L CA -0.558 54.149 54.840 -0.220 0.000 0.846 145 L CB 1.470 43.407 42.059 -0.203 0.000 1.220 145 L HN 0.459 nan 8.230 nan 0.000 0.423 146 L N 3.874 124.934 121.223 -0.273 0.000 2.257 146 L HA 0.482 4.822 4.340 0.001 0.000 0.290 146 L C -0.774 175.955 176.870 -0.236 0.000 1.044 146 L CA 0.214 54.905 54.840 -0.249 0.000 0.810 146 L CB 0.525 42.331 42.059 -0.423 0.000 1.193 146 L HN 0.192 nan 8.230 nan 0.000 0.425 147 F N 5.753 125.735 119.950 0.053 0.000 2.421 147 F HA 0.542 5.070 4.527 0.001 0.000 0.358 147 F C 0.476 176.406 175.800 0.215 0.000 1.115 147 F CA -0.019 58.067 58.000 0.144 0.000 1.160 147 F CB 0.430 39.519 39.000 0.148 0.000 1.123 147 F HN 0.445 nan 8.300 nan 0.000 0.508 148 R N 1.849 122.522 120.500 0.288 0.000 2.668 148 R HA 0.246 4.587 4.340 0.001 0.000 0.272 148 R C 0.497 176.926 176.300 0.215 0.000 1.019 148 R CA -0.987 55.284 56.100 0.285 0.000 0.894 148 R CB 1.524 32.005 30.300 0.301 0.000 1.228 148 R HN 0.583 nan 8.270 nan 0.000 0.460 149 E N 2.034 122.331 120.200 0.163 0.000 2.130 149 E HA -0.249 4.101 4.350 0.001 0.000 0.196 149 E C 0.893 177.551 176.600 0.095 0.000 0.998 149 E CA 2.056 58.518 56.400 0.103 0.000 0.806 149 E CB 0.213 29.927 29.700 0.023 0.000 0.738 149 E HN 0.566 nan 8.360 nan 0.000 0.459 150 K N -0.235 120.227 120.400 0.103 0.000 2.525 150 K HA 0.120 4.441 4.320 0.001 0.000 0.192 150 K C 0.943 177.599 176.600 0.092 0.000 1.029 150 K CA 0.500 56.839 56.287 0.087 0.000 1.029 150 K CB 0.352 32.906 32.500 0.091 0.000 0.814 150 K HN 0.052 nan 8.250 nan 0.000 0.503 151 G N 0.635 109.504 108.800 0.115 0.000 2.570 151 G HA2 0.392 4.353 3.960 0.001 0.000 0.276 151 G HA3 0.392 4.353 3.960 0.001 0.000 0.276 151 G C -0.141 174.809 174.900 0.083 0.000 1.346 151 G CA -0.405 44.767 45.100 0.120 0.000 1.034 151 G HN 0.304 nan 8.290 nan 0.000 0.512 152 G N -1.663 107.207 108.800 0.118 0.000 2.552 152 G HA2 0.567 4.528 3.960 0.001 0.000 0.318 152 G HA3 0.567 4.528 3.960 0.001 0.000 0.318 152 G C -0.536 174.174 174.900 -0.318 0.000 1.240 152 G CA -0.951 44.067 45.100 -0.136 0.000 1.002 152 G HN 0.552 nan 8.290 nan 0.000 0.493 153 R N -0.438 119.667 120.500 -0.658 0.000 2.295 153 R HA 0.519 4.860 4.340 0.001 0.000 0.324 153 R C -1.439 174.382 176.300 -0.799 0.000 0.968 153 R CA -0.171 55.641 56.100 -0.480 0.000 0.837 153 R CB 1.159 31.302 30.300 -0.261 0.000 1.133 153 R HN 0.333 nan 8.270 nan 0.000 0.450 154 F N -0.028 119.827 119.950 -0.159 0.000 2.599 154 F HA 0.266 4.793 4.527 0.001 0.000 0.311 154 F C 0.298 175.950 175.800 -0.247 0.000 1.076 154 F CA -1.071 56.808 58.000 -0.200 0.000 0.937 154 F CB 1.736 40.584 39.000 -0.253 0.000 1.282 154 F HN 0.354 nan 8.300 nan 0.000 0.460 155 E N 1.152 121.381 120.200 0.048 0.000 2.290 155 E HA 0.164 4.515 4.350 0.001 0.000 0.277 155 E C 0.071 176.670 176.600 -0.001 0.000 1.035 155 E CA -0.075 56.346 56.400 0.035 0.000 0.873 155 E CB 0.535 30.274 29.700 0.065 0.000 1.029 155 E HN 0.581 nan 8.360 nan 0.000 0.419 156 F N 1.867 121.881 119.950 0.107 0.000 2.234 156 F HA -0.191 4.337 4.527 0.001 0.000 0.299 156 F C 2.645 178.477 175.800 0.052 0.000 1.087 156 F CA 1.351 59.408 58.000 0.095 0.000 1.340 156 F CB -0.154 38.905 39.000 0.098 0.000 1.031 156 F HN 0.520 nan 8.300 nan 0.000 0.500 157 S N -0.518 115.302 115.700 0.199 0.000 2.419 157 S HA -0.163 4.308 4.470 0.001 0.000 0.233 157 S C 1.743 176.380 174.600 0.062 0.000 1.016 157 S CA 1.250 59.513 58.200 0.105 0.000 0.974 157 S CB -0.334 62.913 63.200 0.078 0.000 0.786 157 S HN 0.345 nan 8.310 nan 0.000 0.492 158 E N 1.602 121.833 120.200 0.052 0.000 2.086 158 E HA 0.184 4.535 4.350 0.001 0.000 0.190 158 E C 2.217 178.807 176.600 -0.017 0.000 0.975 158 E CA 0.456 56.865 56.400 0.014 0.000 0.813 158 E CB -0.596 29.114 29.700 0.016 0.000 0.768 158 E HN 0.478 nan 8.360 nan 0.000 0.457 159 L N 0.375 121.581 121.223 -0.028 0.000 2.017 159 L HA -0.091 4.249 4.340 0.001 0.000 0.208 159 L C 1.576 178.449 176.870 0.006 0.000 1.073 159 L CA 0.952 55.746 54.840 -0.077 0.000 0.745 159 L CB -0.221 41.760 42.059 -0.129 0.000 0.894 159 L HN 0.044 nan 8.230 nan 0.000 0.432 160 L N -0.363 120.912 121.223 0.087 0.000 3.035 160 L HA 0.107 4.448 4.340 0.001 0.000 0.232 160 L C 0.611 177.487 176.870 0.011 0.000 1.341 160 L CA -0.468 54.422 54.840 0.082 0.000 1.177 160 L CB -0.187 41.955 42.059 0.138 0.000 1.555 160 L HN 0.104 nan 8.230 nan 0.000 0.473 161 D N 1.039 121.441 120.400 0.004 0.000 2.041 161 D HA 0.043 4.684 4.640 0.001 0.000 0.263 161 D C 1.416 177.712 176.300 -0.007 0.000 1.038 161 D CA 1.084 55.080 54.000 -0.007 0.000 0.903 161 D CB 0.046 40.840 40.800 -0.010 0.000 1.013 161 D HN 0.198 nan 8.370 nan 0.000 0.408 162 G N -0.357 108.442 108.800 -0.002 0.000 2.467 162 G HA2 0.010 3.971 3.960 0.001 0.000 0.243 162 G HA3 0.010 3.971 3.960 0.001 0.000 0.243 162 G C -0.502 174.415 174.900 0.027 0.000 1.521 162 G CA -0.180 44.925 45.100 0.008 0.000 1.055 162 G HN 0.280 nan 8.290 nan 0.000 0.553 163 D N 0.785 121.205 120.400 0.034 0.000 2.358 163 D HA 0.330 4.971 4.640 0.001 0.000 0.258 163 D C 0.573 176.895 176.300 0.038 0.000 1.223 163 D CA 0.171 54.204 54.000 0.055 0.000 0.886 163 D CB 1.118 41.949 40.800 0.052 0.000 1.120 163 D HN 0.327 nan 8.370 nan 0.000 0.482 164 V N -0.759 119.187 119.914 0.052 0.000 2.815 164 V HA 0.894 5.015 4.120 0.001 0.000 0.314 164 V C -0.429 175.646 176.094 -0.031 0.000 1.064 164 V CA -1.281 61.023 62.300 0.006 0.000 0.952 164 V CB 1.997 33.827 31.823 0.012 0.000 1.020 164 V HN 0.463 nan 8.190 nan 0.000 0.439 165 A N 3.071 125.846 122.820 -0.074 0.000 2.293 165 A HA 0.739 5.060 4.320 0.001 0.000 0.312 165 A C -0.476 177.002 177.584 -0.176 0.000 1.309 165 A CA -0.554 51.412 52.037 -0.119 0.000 0.839 165 A CB 0.816 19.765 19.000 -0.085 0.000 1.155 165 A HN 1.160 nan 8.150 nan 0.000 0.501 166 V N 2.413 122.117 119.914 -0.350 0.000 2.427 166 V HA 0.162 4.282 4.120 0.001 0.000 0.268 166 V C -0.115 175.851 176.094 -0.213 0.000 1.046 166 V CA -0.163 61.946 62.300 -0.318 0.000 0.970 166 V CB 0.336 31.614 31.823 -0.908 0.000 1.001 166 V HN 0.907 nan 8.190 nan 0.000 0.476 167 C N 7.230 126.523 119.300 -0.012 0.000 2.301 167 C HA 0.668 5.129 4.460 0.001 0.000 0.323 167 C C 0.008 175.080 174.990 0.137 0.000 1.265 167 C CA -0.804 58.198 59.018 -0.027 0.000 1.503 167 C CB -0.232 27.429 27.740 -0.133 0.000 2.195 167 C HN 0.725 nan 8.230 nan 0.000 0.477 168 I N 2.546 123.196 120.570 0.132 0.000 2.498 168 I HA 0.470 4.641 4.170 0.001 0.000 0.290 168 I C 0.838 177.192 176.117 0.395 0.000 1.032 168 I CA -0.109 61.355 61.300 0.273 0.000 1.073 168 I CB 1.641 39.763 38.000 0.203 0.000 1.251 168 I HN 0.781 nan 8.210 nan 0.000 0.426 169 G N 3.657 112.713 108.800 0.426 0.000 2.491 169 G HA2 0.418 4.378 3.960 0.001 0.000 0.242 169 G HA3 0.418 4.378 3.960 0.001 0.000 0.242 169 G C 0.176 175.117 174.900 0.068 0.000 1.266 169 G CA -0.135 45.144 45.100 0.299 0.000 0.844 169 G HN 0.815 nan 8.290 nan 0.000 0.571 170 A N 1.885 124.818 122.820 0.188 0.000 2.812 170 A HA 0.623 4.944 4.320 0.001 0.000 0.294 170 A C -0.244 177.417 177.584 0.128 0.000 1.014 170 A CA -0.650 51.454 52.037 0.111 0.000 1.024 170 A CB -0.297 18.818 19.000 0.191 0.000 1.162 170 A HN 0.916 nan 8.150 nan 0.000 0.511 171 F N -2.741 117.222 119.950 0.021 0.000 2.603 171 F HA 0.784 5.311 4.527 0.001 0.000 0.317 171 F C -2.123 173.619 175.800 -0.096 0.000 1.066 171 F CA -2.600 55.389 58.000 -0.017 0.000 0.941 171 F CB 0.967 39.950 39.000 -0.029 0.000 1.291 171 F HN -0.089 nan 8.300 nan 0.000 0.472 172 P HA 0.049 nan 4.420 nan 0.000 0.226 172 P C -0.502 176.488 177.300 -0.517 0.000 1.161 172 P CA 1.244 64.142 63.100 -0.336 0.000 0.804 172 P CB 0.471 31.938 31.700 -0.387 0.000 0.829 173 H N -1.476 117.705 119.070 0.186 0.000 2.980 173 H HA 0.491 5.047 4.556 0.001 0.000 0.367 173 H C 0.643 176.098 175.328 0.211 0.000 1.206 173 H CA 0.224 56.356 56.048 0.140 0.000 1.126 173 H CB 1.777 31.596 29.762 0.095 0.000 1.838 173 H HN 0.199 nan 8.280 nan 0.000 0.552 174 G N 1.298 110.250 108.800 0.253 0.000 2.698 174 G HA2 -0.161 3.799 3.960 0.001 0.000 0.225 174 G HA3 -0.161 3.799 3.960 0.001 0.000 0.225 174 G C -1.127 173.836 174.900 0.105 0.000 1.345 174 G CA -0.396 44.776 45.100 0.120 0.000 0.871 174 G HN 0.608 nan 8.290 nan 0.000 0.540 175 D N -0.707 119.667 120.400 -0.043 0.000 2.374 175 D HA 0.585 5.226 4.640 0.001 0.000 0.239 175 D C 0.146 176.281 176.300 -0.275 0.000 0.991 175 D CA -0.424 53.531 54.000 -0.076 0.000 0.960 175 D CB 1.059 41.870 40.800 0.019 0.000 1.284 175 D HN 0.182 nan 8.370 nan 0.000 0.512 176 F N 0.649 120.579 119.950 -0.032 0.000 2.602 176 F HA 0.018 4.545 4.527 0.001 0.000 0.367 176 F C 1.124 176.811 175.800 -0.188 0.000 1.126 176 F CA 0.051 57.943 58.000 -0.181 0.000 1.321 176 F CB -0.012 38.983 39.000 -0.007 0.000 1.094 176 F HN 0.132 nan 8.300 nan 0.000 0.594 177 F N 2.186 122.164 119.950 0.047 0.000 2.602 177 F HA 0.005 4.533 4.527 0.001 0.000 0.367 177 F C 1.701 177.529 175.800 0.047 0.000 1.126 177 F CA -0.191 57.805 58.000 -0.007 0.000 1.321 177 F CB 0.157 39.113 39.000 -0.074 0.000 1.094 177 F HN 0.498 nan 8.300 nan 0.000 0.594 178 E N 1.239 121.588 120.200 0.247 0.000 2.118 178 E HA -0.241 4.110 4.350 0.001 0.000 0.195 178 E C 1.987 178.655 176.600 0.114 0.000 0.992 178 E CA 1.377 57.867 56.400 0.150 0.000 0.804 178 E CB -0.140 29.627 29.700 0.111 0.000 0.741 178 E HN 0.679 nan 8.360 nan 0.000 0.458 179 E N 0.447 120.711 120.200 0.107 0.000 2.085 179 E HA -0.133 4.218 4.350 0.001 0.000 0.194 179 E C 1.933 178.572 176.600 0.065 0.000 0.994 179 E CA 1.806 58.242 56.400 0.061 0.000 0.801 179 E CB -0.378 29.327 29.700 0.008 0.000 0.743 179 E HN 0.140 nan 8.360 nan 0.000 0.453 180 T N 0.941 115.569 114.554 0.123 0.000 2.684 180 T HA -0.131 4.220 4.350 0.001 0.000 0.267 180 T C 1.883 176.513 174.700 -0.117 0.000 1.036 180 T CA 1.554 63.670 62.100 0.026 0.000 1.148 180 T CB -0.311 68.635 68.868 0.130 0.000 0.863 180 T HN 0.144 nan 8.240 nan 0.000 0.436 181 L N 0.307 121.479 121.223 -0.086 0.000 2.083 181 L HA -0.065 4.275 4.340 0.001 0.000 0.209 181 L C 2.911 179.778 176.870 -0.005 0.000 1.083 181 L CA 1.310 56.062 54.840 -0.146 0.000 0.752 181 L CB -0.557 41.492 42.059 -0.017 0.000 0.899 181 L HN 0.148 nan 8.230 nan 0.000 0.433 182 R N -0.083 120.438 120.500 0.034 0.000 2.081 182 R HA -0.140 4.201 4.340 0.001 0.000 0.235 182 R C 2.174 178.484 176.300 0.016 0.000 1.131 182 R CA 1.054 57.182 56.100 0.047 0.000 0.960 182 R CB -0.281 30.041 30.300 0.038 0.000 0.856 182 R HN 0.352 nan 8.270 nan 0.000 0.436 183 E N 0.913 121.098 120.200 -0.025 0.000 2.204 183 E HA -0.155 4.196 4.350 0.001 0.000 0.195 183 E C 2.016 178.573 176.600 -0.071 0.000 0.990 183 E CA 0.863 57.233 56.400 -0.050 0.000 0.821 183 E CB -0.063 29.590 29.700 -0.079 0.000 0.750 183 E HN 0.396 nan 8.360 nan 0.000 0.477 184 L N -0.248 120.916 121.223 -0.099 0.000 2.275 184 L HA -0.063 4.278 4.340 0.001 0.000 0.215 184 L C 1.633 178.526 176.870 0.038 0.000 1.119 184 L CA 0.599 55.377 54.840 -0.103 0.000 0.790 184 L CB -0.773 41.107 42.059 -0.299 0.000 0.919 184 L HN 0.187 nan 8.230 nan 0.000 0.443 185 G N 0.591 109.444 108.800 0.087 0.000 2.550 185 G HA2 -0.383 3.577 3.960 0.001 0.000 0.277 185 G HA3 -0.383 3.577 3.960 0.001 0.000 0.277 185 G C 0.045 175.022 174.900 0.128 0.000 1.190 185 G CA 0.258 45.405 45.100 0.079 0.000 0.971 185 G HN 0.382 nan 8.290 nan 0.000 0.559 186 E N 0.985 121.209 120.200 0.041 0.000 2.376 186 E HA 0.478 4.829 4.350 0.001 0.000 0.266 186 E C -0.081 176.562 176.600 0.072 0.000 1.009 186 E CA 0.110 56.495 56.400 -0.026 0.000 0.902 186 E CB -0.041 29.629 29.700 -0.051 0.000 0.972 186 E HN 0.989 nan 8.360 nan 0.000 0.439 187 F N 1.563 121.446 119.950 -0.111 0.000 2.668 187 F HA 0.502 5.030 4.527 0.002 0.000 0.309 187 F C -1.514 174.190 175.800 -0.160 0.000 1.117 187 F CA -1.341 56.572 58.000 -0.144 0.000 0.951 187 F CB 1.121 40.028 39.000 -0.154 0.000 1.323 187 F HN 0.234 nan 8.300 nan 0.000 0.451 188 K N 1.515 121.921 120.400 0.010 0.000 2.244 188 K HA 0.406 4.726 4.320 0.001 0.000 0.260 188 K C -1.263 175.325 176.600 -0.019 0.000 0.951 188 K CA -0.440 55.757 56.287 -0.149 0.000 0.826 188 K CB 1.518 33.784 32.500 -0.390 0.000 1.108 188 K HN 0.858 nan 8.250 nan 0.000 0.433 189 E N 2.708 122.942 120.200 0.056 0.000 2.200 189 E HA 0.235 4.586 4.350 0.001 0.000 0.283 189 E C -1.009 175.625 176.600 0.056 0.000 1.015 189 E CA -0.828 55.627 56.400 0.091 0.000 0.819 189 E CB 1.919 31.734 29.700 0.192 0.000 1.081 189 E HN 0.212 nan 8.360 nan 0.000 0.397 190 V N 2.477 122.311 119.914 -0.132 0.000 2.487 190 V HA 0.258 4.379 4.120 0.001 0.000 0.298 190 V C -0.119 176.005 176.094 0.050 0.000 1.028 190 V CA -0.679 61.558 62.300 -0.105 0.000 0.860 190 V CB 1.750 33.222 31.823 -0.585 0.000 0.991 190 V HN 0.576 nan 8.190 nan 0.000 0.427 191 S N 3.659 119.458 115.700 0.165 0.000 2.525 191 S HA 0.620 5.091 4.470 0.001 0.000 0.290 191 S C 0.645 175.435 174.600 0.317 0.000 1.152 191 S CA -0.649 57.692 58.200 0.235 0.000 1.072 191 S CB 1.239 64.532 63.200 0.155 0.000 1.027 191 S HN 0.630 nan 8.310 nan 0.000 0.500 192 L N 3.618 125.096 121.223 0.425 0.000 2.477 192 L HA 0.420 4.761 4.340 0.001 0.000 0.220 192 L C 1.217 178.341 176.870 0.425 0.000 1.106 192 L CA 0.264 55.373 54.840 0.448 0.000 0.851 192 L CB -0.148 42.190 42.059 0.465 0.000 0.994 192 L HN 0.836 nan 8.230 nan 0.000 0.462 193 G N -1.020 108.022 108.800 0.402 0.000 2.315 193 G HA2 0.106 4.067 3.960 0.001 0.000 0.294 193 G HA3 0.106 4.067 3.960 0.001 0.000 0.294 193 G C 0.046 175.026 174.900 0.134 0.000 1.300 193 G CA 0.131 45.414 45.100 0.305 0.000 0.843 193 G HN -0.118 nan 8.290 nan 0.000 0.527 194 T N -2.053 112.544 114.554 0.072 0.000 3.317 194 T HA 0.411 4.761 4.350 0.001 0.000 0.250 194 T C 0.304 174.949 174.700 -0.092 0.000 1.106 194 T CA 0.830 62.929 62.100 -0.003 0.000 0.986 194 T CB -0.379 68.497 68.868 0.014 0.000 1.010 194 T HN 0.542 nan 8.240 nan 0.000 0.560 195 E N 0.336 120.384 120.200 -0.254 0.000 2.369 195 E HA 0.533 4.884 4.350 0.001 0.000 0.270 195 E C -1.163 175.040 176.600 -0.663 0.000 0.909 195 E CA -0.959 55.196 56.400 -0.409 0.000 0.775 195 E CB 1.718 31.168 29.700 -0.416 0.000 1.270 195 E HN 0.026 nan 8.360 nan 0.000 0.445 196 S N 1.278 116.719 115.700 -0.433 0.000 2.448 196 S HA 0.257 4.728 4.470 0.001 0.000 0.279 196 S C -1.154 173.233 174.600 -0.354 0.000 1.195 196 S CA -0.347 57.654 58.200 -0.332 0.000 1.051 196 S CB -0.163 62.947 63.200 -0.150 0.000 0.948 196 S HN 0.301 nan 8.310 nan 0.000 0.493 197 Y N 2.012 122.325 120.300 0.021 0.000 2.488 197 Y HA 0.404 4.955 4.550 0.001 0.000 0.325 197 Y C 1.369 177.278 175.900 0.015 0.000 1.204 197 Y CA -1.151 56.963 58.100 0.022 0.000 1.229 197 Y CB 0.468 39.025 38.460 0.161 0.000 1.274 197 Y HN 0.636 nan 8.280 nan 0.000 0.493 198 T N -2.578 112.097 114.554 0.201 0.000 2.868 198 T HA 0.124 4.475 4.350 0.001 0.000 0.292 198 T C 1.084 175.841 174.700 0.094 0.000 1.028 198 T CA -0.305 61.843 62.100 0.079 0.000 1.059 198 T CB 0.906 69.801 68.868 0.045 0.000 0.991 198 T HN 0.631 nan 8.240 nan 0.000 0.531 199 S N 0.737 116.435 115.700 -0.003 0.000 2.374 199 S HA -0.117 4.354 4.470 0.001 0.000 0.227 199 S C 1.809 176.421 174.600 0.020 0.000 1.037 199 S CA 1.170 59.374 58.200 0.006 0.000 1.024 199 S CB -0.644 62.525 63.200 -0.051 0.000 0.861 199 S HN 0.653 nan 8.310 nan 0.000 0.456 200 L N 0.535 121.752 121.223 -0.009 0.000 2.046 200 L HA -0.049 4.292 4.340 0.001 0.000 0.208 200 L C 2.022 178.886 176.870 -0.011 0.000 1.077 200 L CA 1.726 56.545 54.840 -0.035 0.000 0.747 200 L CB -0.881 41.146 42.059 -0.053 0.000 0.896 200 L HN 0.361 nan 8.230 nan 0.000 0.432 201 Y N -0.929 119.335 120.300 -0.061 0.000 2.181 201 Y HA -0.199 4.352 4.550 0.001 0.000 0.288 201 Y C 2.298 178.138 175.900 -0.100 0.000 1.146 201 Y CA 2.042 60.092 58.100 -0.084 0.000 1.164 201 Y CB -0.391 38.022 38.460 -0.079 0.000 0.982 201 Y HN 0.009 nan 8.280 nan 0.000 0.515 202 V N -0.425 119.461 119.914 -0.047 0.000 2.343 202 V HA -0.327 3.794 4.120 0.001 0.000 0.247 202 V C 2.263 178.218 176.094 -0.232 0.000 1.051 202 V CA 2.408 64.630 62.300 -0.129 0.000 1.036 202 V CB -1.154 30.703 31.823 0.056 0.000 0.654 202 V HN 0.476 nan 8.190 nan 0.000 0.451 203 T N -0.594 113.891 114.554 -0.114 0.000 2.684 203 T HA -0.246 4.104 4.350 0.001 0.000 0.267 203 T C 2.148 176.727 174.700 -0.202 0.000 1.036 203 T CA 2.029 64.077 62.100 -0.086 0.000 1.148 203 T CB -0.373 68.516 68.868 0.035 0.000 0.863 203 T HN 0.519 nan 8.240 nan 0.000 0.436 204 S N 0.632 116.179 115.700 -0.256 0.000 2.353 204 S HA -0.162 4.309 4.470 0.001 0.000 0.222 204 S C 2.209 176.592 174.600 -0.362 0.000 1.035 204 S CA 1.665 59.690 58.200 -0.292 0.000 1.025 204 S CB -0.239 62.781 63.200 -0.301 0.000 0.902 204 S HN 0.448 nan 8.310 nan 0.000 0.440 205 R N 0.006 120.186 120.500 -0.534 0.000 2.081 205 R HA -0.024 4.317 4.340 0.001 0.000 0.235 205 R C 2.137 178.195 176.300 -0.404 0.000 1.131 205 R CA 1.759 57.557 56.100 -0.504 0.000 0.960 205 R CB -0.501 29.423 30.300 -0.626 0.000 0.856 205 R HN 0.383 nan 8.270 nan 0.000 0.436 206 V N 1.097 120.778 119.914 -0.389 0.000 2.358 206 V HA -0.202 3.918 4.120 0.001 0.000 0.246 206 V C 2.194 178.188 176.094 -0.167 0.000 1.047 206 V CA 1.453 63.540 62.300 -0.355 0.000 1.035 206 V CB -0.534 30.973 31.823 -0.528 0.000 0.658 206 V HN 0.347 nan 8.190 nan 0.000 0.452 207 L N 0.128 121.265 121.223 -0.145 0.000 2.042 207 L HA -0.195 4.146 4.340 0.001 0.000 0.210 207 L C 2.450 179.292 176.870 -0.046 0.000 1.076 207 L CA 2.342 57.122 54.840 -0.099 0.000 0.749 207 L CB -1.001 40.925 42.059 -0.220 0.000 0.893 207 L HN 0.445 nan 8.230 nan 0.000 0.432 208 C N -0.072 119.148 119.300 -0.134 0.000 2.429 208 C HA -0.129 4.332 4.460 0.001 0.000 0.277 208 C C 2.729 177.644 174.990 -0.125 0.000 1.262 208 C CA 1.040 59.986 59.018 -0.120 0.000 1.733 208 C CB -0.914 26.728 27.740 -0.164 0.000 2.010 208 C HN 0.627 nan 8.230 nan 0.000 0.483 209 E N -0.718 119.335 120.200 -0.244 0.000 2.106 209 E HA -0.192 4.159 4.350 0.001 0.000 0.192 209 E C 1.759 178.305 176.600 -0.090 0.000 0.984 209 E CA 1.379 57.581 56.400 -0.331 0.000 0.806 209 E CB -0.756 28.355 29.700 -0.983 0.000 0.750 209 E HN 0.907 nan 8.360 nan 0.000 0.458 210 Y N 2.162 122.391 120.300 -0.118 0.000 2.145 210 Y HA -0.207 4.344 4.550 0.002 0.000 0.286 210 Y C 2.140 178.054 175.900 0.024 0.000 1.145 210 Y CA 1.988 60.091 58.100 0.004 0.000 1.148 210 Y CB 0.060 38.563 38.460 0.072 0.000 0.981 210 Y HN 0.032 nan 8.280 nan 0.000 0.507 211 E N -0.280 120.031 120.200 0.185 0.000 2.077 211 E HA -0.218 4.133 4.350 0.001 0.000 0.193 211 E C 2.304 178.905 176.600 0.002 0.000 0.989 211 E CA 0.990 57.448 56.400 0.097 0.000 0.800 211 E CB -0.173 29.588 29.700 0.100 0.000 0.746 211 E HN 0.474 nan 8.360 nan 0.000 0.452 212 R N 0.420 120.909 120.500 -0.017 0.000 2.096 212 R HA -0.164 4.177 4.340 0.001 0.000 0.240 212 R C 2.411 178.692 176.300 -0.030 0.000 1.139 212 R CA 1.497 57.581 56.100 -0.026 0.000 0.952 212 R CB -0.447 29.832 30.300 -0.036 0.000 0.854 212 R HN 0.095 nan 8.270 nan 0.000 0.436 213 V N 0.270 120.154 119.914 -0.050 0.000 2.379 213 V HA -0.165 3.956 4.120 0.001 0.000 0.245 213 V C 2.041 178.079 176.094 -0.092 0.000 1.044 213 V CA 1.698 63.964 62.300 -0.057 0.000 1.036 213 V CB -0.304 31.489 31.823 -0.050 0.000 0.664 213 V HN 0.307 nan 8.190 nan 0.000 0.453 214 R N -0.748 119.657 120.500 -0.158 0.000 2.250 214 R HA 0.312 4.653 4.340 0.001 0.000 0.194 214 R C 2.255 178.511 176.300 -0.073 0.000 0.927 214 R CA 0.786 56.779 56.100 -0.178 0.000 1.052 214 R CB -0.167 29.877 30.300 -0.428 0.000 1.055 214 R HN 0.427 nan 8.270 nan 0.000 0.537 215 A N 1.070 123.871 122.820 -0.032 0.000 1.930 215 A HA -0.094 4.227 4.320 0.001 0.000 0.217 215 A C 1.436 179.022 177.584 0.004 0.000 1.175 215 A CA 1.655 53.699 52.037 0.013 0.000 0.627 215 A CB -1.003 18.016 19.000 0.032 0.000 0.815 215 A HN 0.540 nan 8.150 nan 0.000 0.443 216 H N 0.000 119.067 119.070 -0.005 0.000 2.539 216 H HA 0.000 4.557 4.556 0.001 0.000 0.296 216 H CA 0.000 56.038 56.048 -0.017 0.000 1.023 216 H CB 0.000 29.752 29.762 -0.017 0.000 1.292 216 H HN 0.000 nan 8.280 nan 0.000 0.496