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 2p9y_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELWLVRHGE TLWNREGRLL GWTDLPLTAE GEAQARRLKG ALPSLPAFSS DATA SEQUENCE DLLRARRTAE LAGFSPRLYP ELREIHFGAL EGALWETMDP RYKEALLRFQ DATA SEQUENCE GFHPPGGESL SAFQERVFRF LEGLKAPAVL FTHGGVVRAV LRALGEDGLV DATA SEQUENCE PPGSAVAVDW PRRVLVRLAL D 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 0.000 176.363 176.300 0.104 0.000 1.140 1 M CA 0.000 55.353 55.300 0.089 0.000 0.988 1 M CB 0.000 32.665 32.600 0.108 0.000 1.302 2 E N 4.915 125.172 120.200 0.095 0.000 2.265 2 E HA 0.498 4.845 4.350 -0.006 0.000 0.272 2 E C -1.536 175.149 176.600 0.143 0.000 1.067 2 E CA 0.082 56.545 56.400 0.104 0.000 0.900 2 E CB 0.487 30.281 29.700 0.157 0.000 1.017 2 E HN 0.725 nan 8.360 nan 0.000 0.431 3 L N 5.008 126.275 121.223 0.073 0.000 2.410 3 L HA 0.433 4.769 4.340 -0.006 0.000 0.270 3 L C -1.177 175.700 176.870 0.011 0.000 0.983 3 L CA -1.013 53.883 54.840 0.093 0.000 0.822 3 L CB 1.388 43.450 42.059 0.005 0.000 1.285 3 L HN 0.591 nan 8.230 nan 0.000 0.409 4 W N 4.280 125.540 121.300 -0.068 0.000 2.294 4 W HA 0.557 5.215 4.660 -0.003 0.000 0.314 4 W C -0.854 175.554 176.519 -0.186 0.000 1.044 4 W CA -0.306 56.970 57.345 -0.114 0.000 1.284 4 W CB 1.127 30.509 29.460 -0.131 0.000 1.231 4 W HN 0.152 nan 8.180 nan 0.000 0.419 5 L N 4.336 125.540 121.223 -0.031 0.000 2.275 5 L HA 0.515 4.851 4.340 -0.006 0.000 0.288 5 L C -0.055 176.747 176.870 -0.113 0.000 1.046 5 L CA -0.627 54.159 54.840 -0.090 0.000 0.805 5 L CB 0.936 42.945 42.059 -0.084 0.000 1.193 5 L HN 0.054 nan 8.230 nan 0.000 0.426 6 V N 3.669 123.459 119.914 -0.207 0.000 2.448 6 V HA 0.462 4.578 4.120 -0.006 0.000 0.295 6 V C 0.160 176.192 176.094 -0.103 0.000 1.025 6 V CA -0.858 61.329 62.300 -0.188 0.000 0.859 6 V CB 1.578 33.152 31.823 -0.416 0.000 0.988 6 V HN 0.672 nan 8.190 nan 0.000 0.431 7 R N 3.388 123.840 120.500 -0.080 0.000 2.298 7 R HA 0.311 4.647 4.340 -0.006 0.000 0.310 7 R C 0.249 176.473 176.300 -0.127 0.000 1.068 7 R CA -0.575 55.439 56.100 -0.143 0.000 0.957 7 R CB 0.458 30.668 30.300 -0.151 0.000 1.003 7 R HN 0.996 nan 8.270 nan 0.000 0.454 8 H N 1.825 120.888 119.070 -0.011 0.000 2.913 8 H HA 0.200 4.752 4.556 -0.006 0.000 0.365 8 H C 0.581 175.931 175.328 0.038 0.000 1.155 8 H CA -0.007 56.051 56.048 0.016 0.000 1.417 8 H CB 0.246 29.975 29.762 -0.056 0.000 1.386 8 H HN 0.729 nan 8.280 nan 0.000 0.614 9 G N 0.539 109.483 108.800 0.239 0.000 2.699 9 G HA2 0.166 4.122 3.960 -0.006 0.000 0.246 9 G HA3 0.166 4.122 3.960 -0.006 0.000 0.246 9 G C -0.498 174.552 174.900 0.250 0.000 1.219 9 G CA -0.344 44.858 45.100 0.171 0.000 0.866 9 G HN 0.983 nan 8.290 nan 0.000 0.572 10 E N -1.217 119.072 120.200 0.149 0.000 2.404 10 E HA 0.400 4.747 4.350 -0.006 0.000 0.261 10 E C 0.344 177.024 176.600 0.134 0.000 1.074 10 E CA -0.146 56.344 56.400 0.150 0.000 0.917 10 E CB 0.566 30.324 29.700 0.097 0.000 0.965 10 E HN 0.497 nan 8.360 nan 0.000 0.433 11 T N -0.614 114.023 114.554 0.138 0.000 2.910 11 T HA 0.287 4.633 4.350 -0.006 0.000 0.287 11 T C 1.108 175.866 174.700 0.096 0.000 1.050 11 T CA -0.971 61.171 62.100 0.070 0.000 1.011 11 T CB 0.647 69.526 68.868 0.019 0.000 1.195 11 T HN 0.496 nan 8.240 nan 0.000 0.540 12 L N -0.884 120.374 121.223 0.059 0.000 2.079 12 L HA -0.047 4.290 4.340 -0.006 0.000 0.210 12 L C 2.174 179.228 176.870 0.306 0.000 1.081 12 L CA 1.417 56.340 54.840 0.138 0.000 0.752 12 L CB -0.432 41.692 42.059 0.109 0.000 0.896 12 L HN 0.677 nan 8.230 nan 0.000 0.433 13 W N 0.245 121.577 121.300 0.053 0.000 2.721 13 W HA -0.104 4.553 4.660 -0.005 0.000 0.245 13 W C 2.300 178.847 176.519 0.047 0.000 1.276 13 W CA 0.635 58.010 57.345 0.050 0.000 1.342 13 W CB -1.195 28.300 29.460 0.058 0.000 1.135 13 W HN 0.316 nan 8.180 nan 0.000 0.654 14 N N 1.416 120.270 118.700 0.256 0.000 2.109 14 N HA -0.178 4.559 4.740 -0.006 0.000 0.188 14 N C 2.058 177.628 175.510 0.101 0.000 1.034 14 N CA 2.288 55.429 53.050 0.152 0.000 0.846 14 N CB -0.344 38.219 38.487 0.127 0.000 1.010 14 N HN 0.215 nan 8.380 nan 0.000 0.425 15 R N 0.208 120.771 120.500 0.105 0.000 2.115 15 R HA 0.029 4.366 4.340 -0.006 0.000 0.230 15 R C 1.424 177.765 176.300 0.068 0.000 1.111 15 R CA 1.415 57.559 56.100 0.074 0.000 0.976 15 R CB -0.482 29.861 30.300 0.072 0.000 0.870 15 R HN 0.330 nan 8.270 nan 0.000 0.445 16 E N 0.496 120.753 120.200 0.095 0.000 2.358 16 E HA 0.028 4.375 4.350 -0.006 0.000 0.195 16 E C 0.456 177.055 176.600 -0.002 0.000 1.010 16 E CA 0.413 56.843 56.400 0.051 0.000 0.856 16 E CB 0.151 29.894 29.700 0.072 0.000 0.795 16 E HN 0.670 nan 8.360 nan 0.000 0.504 17 G N 2.196 111.005 108.800 0.016 0.000 2.272 17 G HA2 -0.319 3.638 3.960 -0.006 0.000 0.280 17 G HA3 -0.319 3.638 3.960 -0.006 0.000 0.280 17 G C -0.237 174.633 174.900 -0.051 0.000 1.067 17 G CA 0.242 45.342 45.100 -0.001 0.000 0.902 17 G HN 0.108 nan 8.290 nan 0.000 0.500 18 R N -0.850 119.561 120.500 -0.149 0.000 2.589 18 R HA 0.549 4.886 4.340 -0.006 0.000 0.293 18 R C 0.748 176.924 176.300 -0.206 0.000 0.963 18 R CA -1.048 54.830 56.100 -0.369 0.000 0.905 18 R CB 1.316 30.981 30.300 -1.058 0.000 1.144 18 R HN 0.213 nan 8.270 nan 0.000 0.459 19 L N 3.772 124.834 121.223 -0.269 0.000 2.534 19 L HA 0.046 4.383 4.340 -0.006 0.000 0.271 19 L C -0.389 176.491 176.870 0.018 0.000 1.178 19 L CA -0.043 54.596 54.840 -0.335 0.000 0.907 19 L CB 0.209 41.772 42.059 -0.826 0.000 1.164 19 L HN 0.302 nan 8.230 nan 0.000 0.482 20 L N 4.373 125.776 121.223 0.300 0.000 2.295 20 L HA 0.543 4.880 4.340 -0.006 0.000 0.281 20 L C 0.328 177.570 176.870 0.621 0.000 1.018 20 L CA 0.296 55.479 54.840 0.571 0.000 0.841 20 L CB 1.169 43.542 42.059 0.523 0.000 1.218 20 L HN 0.547 nan 8.230 nan 0.000 0.424 21 G N 3.087 112.282 108.800 0.659 0.000 2.583 21 G HA2 0.024 3.981 3.960 -0.006 0.000 0.214 21 G HA3 0.024 3.981 3.960 -0.006 0.000 0.214 21 G C -0.055 175.101 174.900 0.427 0.000 2.072 21 G CA 0.058 45.452 45.100 0.490 0.000 0.745 21 G HN 0.588 nan 8.290 nan 0.000 0.762 22 W N 2.161 123.516 121.300 0.091 0.000 3.290 22 W HA 0.382 5.039 4.660 -0.005 0.000 0.287 22 W C 0.578 177.086 176.519 -0.019 0.000 1.288 22 W CA -0.748 56.566 57.345 -0.052 0.000 1.725 22 W CB -0.837 28.484 29.460 -0.232 0.000 1.103 22 W HN -0.042 nan 8.180 nan 0.000 0.670 23 T N 1.316 116.027 114.554 0.262 0.000 2.829 23 T HA -0.086 4.261 4.350 -0.006 0.000 0.293 23 T C -0.121 174.570 174.700 -0.015 0.000 0.970 23 T CA 0.308 62.473 62.100 0.108 0.000 1.168 23 T CB 0.580 69.495 68.868 0.078 0.000 0.911 23 T HN -0.154 nan 8.240 nan 0.000 0.535 24 D N 4.343 124.711 120.400 -0.054 0.000 2.558 24 D HA 0.224 4.860 4.640 -0.006 0.000 0.221 24 D C -0.023 176.188 176.300 -0.149 0.000 1.143 24 D CA -0.161 53.784 54.000 -0.092 0.000 1.010 24 D CB -0.295 40.459 40.800 -0.077 0.000 1.068 24 D HN 0.402 nan 8.370 nan 0.000 0.511 25 L N 3.074 124.171 121.223 -0.210 0.000 2.399 25 L HA 0.495 4.832 4.340 -0.006 0.000 0.266 25 L C -1.750 175.015 176.870 -0.176 0.000 1.114 25 L CA -1.719 52.968 54.840 -0.254 0.000 0.804 25 L CB 1.103 42.923 42.059 -0.398 0.000 1.146 25 L HN 0.226 nan 8.230 nan 0.000 0.451 26 P HA 0.302 nan 4.420 nan 0.000 0.283 26 P C -0.796 176.456 177.300 -0.081 0.000 1.271 26 P CA -0.681 62.358 63.100 -0.103 0.000 0.841 26 P CB 1.316 32.967 31.700 -0.081 0.000 1.122 27 L N 0.589 121.779 121.223 -0.055 0.000 2.476 27 L HA 0.220 4.557 4.340 -0.006 0.000 0.264 27 L C 1.681 178.546 176.870 -0.007 0.000 1.224 27 L CA -0.014 54.817 54.840 -0.016 0.000 0.821 27 L CB -0.013 42.046 42.059 0.001 0.000 1.101 27 L HN 0.520 nan 8.230 nan 0.000 0.488 28 T N -1.914 112.649 114.554 0.015 0.000 2.849 28 T HA 0.438 4.785 4.350 -0.006 0.000 0.276 28 T C 1.036 175.746 174.700 0.017 0.000 0.971 28 T CA -0.189 61.921 62.100 0.017 0.000 0.949 28 T CB 1.324 70.211 68.868 0.032 0.000 1.093 28 T HN 0.600 nan 8.240 nan 0.000 0.545 29 A N 0.140 122.970 122.820 0.016 0.000 1.877 29 A HA -0.065 4.252 4.320 -0.006 0.000 0.216 29 A C 2.262 179.858 177.584 0.021 0.000 1.186 29 A CA 2.079 54.125 52.037 0.015 0.000 0.620 29 A CB -1.330 17.678 19.000 0.014 0.000 0.822 29 A HN 0.957 nan 8.150 nan 0.000 0.443 30 E N 0.140 120.356 120.200 0.026 0.000 2.110 30 E HA -0.046 4.301 4.350 -0.006 0.000 0.193 30 E C 1.957 178.580 176.600 0.038 0.000 0.988 30 E CA 1.487 57.906 56.400 0.031 0.000 0.804 30 E CB -0.870 28.850 29.700 0.033 0.000 0.745 30 E HN 0.407 nan 8.360 nan 0.000 0.458 31 G N 0.424 109.250 108.800 0.043 0.000 2.440 31 G HA2 -0.303 3.653 3.960 -0.006 0.000 0.218 31 G HA3 -0.303 3.653 3.960 -0.006 0.000 0.218 31 G C 1.474 176.403 174.900 0.049 0.000 1.154 31 G CA 0.915 46.049 45.100 0.056 0.000 0.767 31 G HN 0.363 nan 8.290 nan 0.000 0.552 32 E N 0.347 120.566 120.200 0.032 0.000 2.107 32 E HA 0.034 4.381 4.350 -0.006 0.000 0.191 32 E C 2.953 179.571 176.600 0.029 0.000 0.982 32 E CA 0.550 56.964 56.400 0.024 0.000 0.809 32 E CB -0.132 29.574 29.700 0.010 0.000 0.756 32 E HN 0.408 nan 8.360 nan 0.000 0.459 33 A N 1.347 124.185 122.820 0.029 0.000 1.908 33 A HA -0.277 4.040 4.320 -0.006 0.000 0.218 33 A C 2.050 179.657 177.584 0.039 0.000 1.181 33 A CA 1.503 53.558 52.037 0.029 0.000 0.627 33 A CB -0.482 18.534 19.000 0.026 0.000 0.818 33 A HN 0.181 nan 8.150 nan 0.000 0.445 34 Q N -0.677 119.150 119.800 0.046 0.000 2.084 34 Q HA -0.102 4.234 4.340 -0.006 0.000 0.202 34 Q C 2.431 178.473 176.000 0.070 0.000 0.978 34 Q CA 1.420 57.256 55.803 0.056 0.000 0.844 34 Q CB -0.417 28.356 28.738 0.058 0.000 0.898 34 Q HN 0.693 nan 8.270 nan 0.000 0.426 35 A N 1.384 124.247 122.820 0.072 0.000 1.902 35 A HA -0.215 4.101 4.320 -0.006 0.000 0.217 35 A C 1.997 179.631 177.584 0.083 0.000 1.181 35 A CA 1.391 53.480 52.037 0.087 0.000 0.623 35 A CB -0.410 18.625 19.000 0.059 0.000 0.818 35 A HN 0.224 nan 8.150 nan 0.000 0.443 36 R N -0.825 119.709 120.500 0.056 0.000 2.092 36 R HA -0.049 4.288 4.340 -0.006 0.000 0.231 36 R C 2.289 178.623 176.300 0.056 0.000 1.119 36 R CA 1.206 57.334 56.100 0.047 0.000 0.970 36 R CB -0.321 29.996 30.300 0.029 0.000 0.864 36 R HN 0.458 nan 8.270 nan 0.000 0.440 37 R N 0.736 121.270 120.500 0.057 0.000 2.193 37 R HA -0.050 4.287 4.340 -0.006 0.000 0.229 37 R C 2.174 178.519 176.300 0.074 0.000 1.110 37 R CA 0.843 56.977 56.100 0.056 0.000 0.988 37 R CB -0.230 30.100 30.300 0.051 0.000 0.871 37 R HN 0.251 nan 8.270 nan 0.000 0.458 38 L N 0.790 122.075 121.223 0.102 0.000 2.217 38 L HA -0.062 4.274 4.340 -0.006 0.000 0.211 38 L C 1.263 178.223 176.870 0.149 0.000 1.107 38 L CA 0.675 55.596 54.840 0.135 0.000 0.783 38 L CB -0.277 41.896 42.059 0.191 0.000 0.919 38 L HN 0.056 nan 8.230 nan 0.000 0.442 39 K N 0.669 121.146 120.400 0.128 0.000 2.447 39 K HA 0.097 4.414 4.320 -0.006 0.000 0.281 39 K C 0.999 177.630 176.600 0.053 0.000 1.031 39 K CA 0.858 57.203 56.287 0.098 0.000 1.019 39 K CB 0.340 32.869 32.500 0.048 0.000 0.918 39 K HN 0.234 nan 8.250 nan 0.000 0.476 40 G N 2.484 111.303 108.800 0.031 0.000 2.176 40 G HA2 -0.322 3.634 3.960 -0.006 0.000 0.253 40 G HA3 -0.322 3.634 3.960 -0.006 0.000 0.253 40 G C 0.558 175.463 174.900 0.009 0.000 0.979 40 G CA 0.420 45.523 45.100 0.004 0.000 0.641 40 G HN 0.774 nan 8.290 nan 0.000 0.530 41 A N -0.711 122.128 122.820 0.032 0.000 2.229 41 A HA 0.754 5.071 4.320 -0.006 0.000 0.211 41 A C 0.881 178.437 177.584 -0.047 0.000 1.193 41 A CA 0.514 52.565 52.037 0.024 0.000 0.879 41 A CB 0.325 19.363 19.000 0.064 0.000 0.911 41 A HN 0.578 nan 8.150 nan 0.000 0.492 42 L N 1.855 123.051 121.223 -0.044 0.000 2.325 42 L HA 0.401 4.737 4.340 -0.006 0.000 0.278 42 L C -2.182 174.553 176.870 -0.224 0.000 1.023 42 L CA -2.245 52.465 54.840 -0.216 0.000 0.811 42 L CB 1.538 43.597 42.059 0.001 0.000 1.249 42 L HN 0.105 nan 8.230 nan 0.000 0.431 43 P HA 0.057 nan 4.420 nan 0.000 0.271 43 P C -0.693 176.561 177.300 -0.077 0.000 1.218 43 P CA -0.386 62.508 63.100 -0.343 0.000 0.780 43 P CB 0.851 32.223 31.700 -0.546 0.000 0.901 44 S N 2.142 117.812 115.700 -0.050 0.000 3.072 44 S HA 0.298 4.765 4.470 -0.006 0.000 0.306 44 S C 0.371 174.995 174.600 0.040 0.000 1.207 44 S CA -0.285 57.909 58.200 -0.010 0.000 1.008 44 S CB -0.919 62.233 63.200 -0.079 0.000 1.390 44 S HN 0.284 nan 8.310 nan 0.000 0.523 45 L N 2.364 123.667 121.223 0.133 0.000 2.283 45 L HA 0.584 4.921 4.340 -0.006 0.000 0.259 45 L C -2.435 174.531 176.870 0.160 0.000 1.027 45 L CA -2.969 51.938 54.840 0.112 0.000 0.828 45 L CB 1.143 43.256 42.059 0.090 0.000 1.380 45 L HN 0.177 nan 8.230 nan 0.000 0.425 46 P HA 0.142 nan 4.420 nan 0.000 0.266 46 P C -1.237 176.078 177.300 0.025 0.000 1.195 46 P CA 0.016 63.141 63.100 0.043 0.000 0.768 46 P CB 0.650 32.382 31.700 0.053 0.000 0.838 47 A N 2.671 125.436 122.820 -0.092 0.000 2.355 47 A HA 0.809 5.126 4.320 -0.006 0.000 0.324 47 A C -1.155 176.221 177.584 -0.347 0.000 1.117 47 A CA -0.389 51.625 52.037 -0.038 0.000 0.785 47 A CB 0.683 19.819 19.000 0.227 0.000 1.254 47 A HN 0.387 nan 8.150 nan 0.000 0.453 48 F N 0.137 120.226 119.950 0.232 0.000 2.603 48 F HA 0.781 5.305 4.527 -0.005 0.000 0.317 48 F C 0.509 176.465 175.800 0.259 0.000 1.066 48 F CA -0.290 57.878 58.000 0.280 0.000 0.941 48 F CB 2.624 41.821 39.000 0.328 0.000 1.291 48 F HN 0.591 nan 8.300 nan 0.000 0.472 49 S N 0.329 116.266 115.700 0.395 0.000 2.550 49 S HA 0.485 4.952 4.470 -0.006 0.000 0.270 49 S C -0.987 173.705 174.600 0.153 0.000 1.145 49 S CA -0.651 57.704 58.200 0.257 0.000 0.852 49 S CB 1.543 64.852 63.200 0.182 0.000 1.119 49 S HN 0.805 nan 8.310 nan 0.000 0.465 50 S N 1.266 117.032 115.700 0.110 0.000 2.568 50 S HA 0.122 4.588 4.470 -0.006 0.000 0.282 50 S C 0.931 175.556 174.600 0.042 0.000 1.338 50 S CA 0.428 58.682 58.200 0.090 0.000 1.045 50 S CB 0.268 63.624 63.200 0.260 0.000 0.873 50 S HN 0.775 nan 8.310 nan 0.000 0.516 51 D N 3.463 123.847 120.400 -0.026 0.000 2.349 51 D HA 0.006 4.643 4.640 -0.006 0.000 0.224 51 D C 0.497 176.751 176.300 -0.077 0.000 1.029 51 D CA 0.057 54.017 54.000 -0.067 0.000 0.879 51 D CB -0.355 40.375 40.800 -0.117 0.000 0.906 51 D HN 0.444 nan 8.370 nan 0.000 0.528 52 L N 0.863 122.061 121.223 -0.042 0.000 2.426 52 L HA 0.034 4.371 4.340 -0.006 0.000 0.271 52 L C 1.753 178.591 176.870 -0.053 0.000 1.169 52 L CA -0.785 54.026 54.840 -0.049 0.000 0.836 52 L CB 1.079 43.148 42.059 0.016 0.000 1.112 52 L HN -0.084 nan 8.230 nan 0.000 0.465 53 L N 3.989 125.165 121.223 -0.079 0.000 2.010 53 L HA -0.279 4.058 4.340 -0.006 0.000 0.219 53 L C 2.850 179.656 176.870 -0.105 0.000 1.077 53 L CA 2.159 56.946 54.840 -0.088 0.000 0.773 53 L CB -0.569 41.436 42.059 -0.090 0.000 0.892 53 L HN 0.772 nan 8.230 nan 0.000 0.436 54 R N -0.525 119.885 120.500 -0.149 0.000 2.127 54 R HA -0.122 4.214 4.340 -0.006 0.000 0.238 54 R C 2.000 178.197 176.300 -0.170 0.000 1.134 54 R CA 1.473 57.446 56.100 -0.213 0.000 0.975 54 R CB -1.067 28.968 30.300 -0.441 0.000 0.865 54 R HN 0.462 nan 8.270 nan 0.000 0.447 55 A N 1.819 124.547 122.820 -0.153 0.000 1.855 55 A HA -0.015 4.302 4.320 -0.006 0.000 0.213 55 A C 2.263 179.805 177.584 -0.071 0.000 1.195 55 A CA 0.797 52.795 52.037 -0.066 0.000 0.610 55 A CB -0.323 18.631 19.000 -0.078 0.000 0.837 55 A HN 0.283 nan 8.150 nan 0.000 0.444 56 R N -0.887 119.564 120.500 -0.082 0.000 2.096 56 R HA -0.181 4.156 4.340 -0.006 0.000 0.240 56 R C 2.436 178.649 176.300 -0.145 0.000 1.139 56 R CA 1.758 57.792 56.100 -0.110 0.000 0.952 56 R CB -0.321 29.929 30.300 -0.083 0.000 0.854 56 R HN 0.409 nan 8.270 nan 0.000 0.436 57 R N 0.653 121.086 120.500 -0.111 0.000 2.081 57 R HA -0.076 4.260 4.340 -0.006 0.000 0.235 57 R C 2.022 178.256 176.300 -0.111 0.000 1.131 57 R CA 2.080 58.121 56.100 -0.097 0.000 0.960 57 R CB -0.845 29.413 30.300 -0.070 0.000 0.856 57 R HN 0.120 nan 8.270 nan 0.000 0.436 58 T N 0.399 114.893 114.554 -0.099 0.000 2.684 58 T HA -0.142 4.205 4.350 -0.006 0.000 0.267 58 T C 1.767 176.285 174.700 -0.304 0.000 1.036 58 T CA 1.632 63.689 62.100 -0.071 0.000 1.148 58 T CB -0.578 68.342 68.868 0.086 0.000 0.863 58 T HN 0.440 nan 8.240 nan 0.000 0.436 59 A N 1.375 123.780 122.820 -0.692 0.000 1.883 59 A HA -0.201 4.116 4.320 -0.006 0.000 0.217 59 A C 2.219 179.515 177.584 -0.479 0.000 1.186 59 A CA 2.181 53.421 52.037 -1.330 0.000 0.624 59 A CB -0.759 17.575 19.000 -1.111 0.000 0.822 59 A HN 0.665 nan 8.150 nan 0.000 0.444 60 E N -0.122 119.918 120.200 -0.267 0.000 2.038 60 E HA -0.191 4.156 4.350 -0.006 0.000 0.195 60 E C 1.902 178.457 176.600 -0.075 0.000 1.000 60 E CA 1.378 57.701 56.400 -0.127 0.000 0.803 60 E CB -0.286 29.353 29.700 -0.103 0.000 0.750 60 E HN 0.596 nan 8.360 nan 0.000 0.448 61 L N 0.292 121.474 121.223 -0.067 0.000 2.265 61 L HA -0.110 4.227 4.340 -0.006 0.000 0.215 61 L C 2.377 179.261 176.870 0.023 0.000 1.117 61 L CA 0.782 55.610 54.840 -0.020 0.000 0.782 61 L CB -0.266 41.788 42.059 -0.009 0.000 0.914 61 L HN 0.242 nan 8.230 nan 0.000 0.441 62 A N -0.582 122.272 122.820 0.057 0.000 2.238 62 A HA 0.307 4.624 4.320 -0.006 0.000 0.208 62 A C 1.657 179.377 177.584 0.226 0.000 1.177 62 A CA 0.719 52.886 52.037 0.218 0.000 0.804 62 A CB -0.240 18.996 19.000 0.395 0.000 0.823 62 A HN 0.490 nan 8.150 nan 0.000 0.482 63 G N -2.119 106.719 108.800 0.063 0.000 2.130 63 G HA2 -0.202 3.755 3.960 -0.006 0.000 0.216 63 G HA3 -0.202 3.755 3.960 -0.006 0.000 0.216 63 G C -0.170 174.544 174.900 -0.310 0.000 0.999 63 G CA 0.121 45.143 45.100 -0.130 0.000 0.686 63 G HN 0.302 nan 8.290 nan 0.000 0.515 64 F N 0.231 120.118 119.950 -0.105 0.000 2.575 64 F HA 0.752 5.277 4.527 -0.003 0.000 0.330 64 F C 0.796 176.521 175.800 -0.126 0.000 1.056 64 F CA -0.931 57.016 58.000 -0.088 0.000 0.964 64 F CB 2.339 41.319 39.000 -0.034 0.000 1.258 64 F HN -0.058 nan 8.300 nan 0.000 0.484 65 S N 2.086 117.848 115.700 0.103 0.000 2.112 65 S HA 0.308 4.775 4.470 -0.006 0.000 0.151 65 S C -2.641 171.969 174.600 0.017 0.000 1.723 65 S CA -0.941 57.269 58.200 0.017 0.000 1.263 65 S CB -0.075 63.114 63.200 -0.017 0.000 1.194 65 S HN 0.276 nan 8.310 nan 0.000 0.419 66 P HA 0.269 nan 4.420 nan 0.000 0.274 66 P C -0.416 176.880 177.300 -0.007 0.000 1.231 66 P CA -0.568 62.540 63.100 0.013 0.000 0.790 66 P CB 0.701 32.450 31.700 0.082 0.000 0.951 67 R N 1.583 122.052 120.500 -0.052 0.000 2.449 67 R HA 0.220 4.557 4.340 -0.006 0.000 0.296 67 R C 0.129 176.586 176.300 0.262 0.000 1.047 67 R CA -0.300 55.872 56.100 0.119 0.000 1.018 67 R CB 0.020 30.496 30.300 0.293 0.000 0.962 67 R HN 0.512 nan 8.270 nan 0.000 0.428 68 L N 4.676 125.924 121.223 0.042 0.000 2.331 68 L HA 0.219 4.556 4.340 -0.006 0.000 0.278 68 L C -0.675 176.070 176.870 -0.208 0.000 1.106 68 L CA 0.036 54.868 54.840 -0.013 0.000 0.824 68 L CB 0.299 42.305 42.059 -0.089 0.000 1.142 68 L HN 0.516 nan 8.230 nan 0.000 0.443 69 Y N 3.620 123.925 120.300 0.007 0.000 2.315 69 Y HA 0.251 4.797 4.550 -0.006 0.000 0.324 69 Y C -1.787 174.004 175.900 -0.182 0.000 1.062 69 Y CA -1.440 56.612 58.100 -0.081 0.000 1.159 69 Y CB 1.692 40.044 38.460 -0.179 0.000 1.145 69 Y HN 0.416 nan 8.280 nan 0.000 0.442 70 P HA -0.134 nan 4.420 nan 0.000 0.221 70 P C 0.693 177.920 177.300 -0.121 0.000 1.145 70 P CA 1.326 64.337 63.100 -0.149 0.000 0.795 70 P CB 0.441 32.030 31.700 -0.185 0.000 0.775 71 E N -0.866 119.274 120.200 -0.100 0.000 2.333 71 E HA -0.077 4.270 4.350 -0.006 0.000 0.198 71 E C 1.416 177.860 176.600 -0.259 0.000 1.007 71 E CA 0.676 56.986 56.400 -0.150 0.000 0.845 71 E CB -0.718 28.895 29.700 -0.145 0.000 0.766 71 E HN 0.295 nan 8.360 nan 0.000 0.507 72 L N 0.303 121.347 121.223 -0.299 0.000 2.611 72 L HA 0.134 4.471 4.340 -0.006 0.000 0.229 72 L C 0.747 177.680 176.870 0.106 0.000 1.137 72 L CA -0.220 54.508 54.840 -0.186 0.000 0.901 72 L CB 0.113 42.036 42.059 -0.227 0.000 1.098 72 L HN -0.050 nan 8.230 nan 0.000 0.456 73 R N 0.912 121.453 120.500 0.068 0.000 2.734 73 R HA 0.011 4.347 4.340 -0.006 0.000 0.266 73 R C 0.482 176.885 176.300 0.170 0.000 1.044 73 R CA -0.156 55.971 56.100 0.044 0.000 1.128 73 R CB 0.558 30.754 30.300 -0.175 0.000 1.010 73 R HN -0.027 nan 8.270 nan 0.000 0.461 74 E N 1.725 121.787 120.200 -0.229 0.000 2.428 74 E HA -0.011 4.336 4.350 -0.006 0.000 0.257 74 E C -0.245 176.352 176.600 -0.005 0.000 1.197 74 E CA -0.103 56.255 56.400 -0.071 0.000 0.974 74 E CB 0.449 30.005 29.700 -0.240 0.000 0.976 74 E HN 0.436 nan 8.360 nan 0.000 0.463 75 I N 2.128 122.315 120.570 -0.638 0.000 2.754 75 I HA -0.026 4.140 4.170 -0.006 0.000 0.285 75 I C -0.132 175.516 176.117 -0.782 0.000 1.166 75 I CA -0.181 60.543 61.300 -0.961 0.000 1.417 75 I CB 0.376 37.441 38.000 -1.558 0.000 1.382 75 I HN 0.589 nan 8.210 nan 0.000 0.588 76 H N 7.484 125.986 119.070 -0.947 0.000 2.934 76 H HA 0.164 4.716 4.556 -0.005 0.000 0.273 76 H C -0.133 174.747 175.328 -0.747 0.000 1.121 76 H CA -0.363 54.922 56.048 -1.272 0.000 1.451 76 H CB 0.293 28.924 29.762 -1.884 0.000 1.469 76 H HN 0.475 nan 8.280 nan 0.000 0.476 77 F N 3.473 123.272 119.950 -0.252 0.000 2.802 77 F HA 0.101 4.625 4.527 -0.006 0.000 0.300 77 F C 2.116 177.671 175.800 -0.408 0.000 1.168 77 F CA 0.794 58.659 58.000 -0.226 0.000 1.433 77 F CB -0.458 38.525 39.000 -0.029 0.000 1.115 77 F HN 0.880 nan 8.300 nan 0.000 0.582 78 G N 1.190 109.592 108.800 -0.664 0.000 2.634 78 G HA2 -0.413 3.543 3.960 -0.006 0.000 0.309 78 G HA3 -0.413 3.543 3.960 -0.006 0.000 0.309 78 G C 1.503 176.301 174.900 -0.169 0.000 1.265 78 G CA 0.785 45.541 45.100 -0.574 0.000 0.998 78 G HN 0.549 nan 8.290 nan 0.000 0.551 79 A N -0.746 121.981 122.820 -0.156 0.000 2.076 79 A HA 0.213 4.529 4.320 -0.006 0.000 0.220 79 A C 2.490 180.026 177.584 -0.080 0.000 1.160 79 A CA 2.102 54.087 52.037 -0.087 0.000 0.653 79 A CB -0.312 18.632 19.000 -0.093 0.000 0.801 79 A HN 0.868 nan 8.150 nan 0.000 0.455 80 L N -0.097 121.063 121.223 -0.105 0.000 2.599 80 L HA 0.033 4.370 4.340 -0.006 0.000 0.230 80 L C 0.200 177.034 176.870 -0.061 0.000 1.141 80 L CA -0.269 54.502 54.840 -0.114 0.000 0.877 80 L CB -0.208 41.754 42.059 -0.161 0.000 1.009 80 L HN 0.257 nan 8.230 nan 0.000 0.447 81 E N 0.906 121.143 120.200 0.062 0.000 2.480 81 E HA 0.026 4.372 4.350 -0.006 0.000 0.258 81 E C 1.171 177.812 176.600 0.069 0.000 0.984 81 E CA 1.029 57.533 56.400 0.172 0.000 0.930 81 E CB 0.683 30.550 29.700 0.277 0.000 0.936 81 E HN 0.365 nan 8.360 nan 0.000 0.466 82 G N 2.467 111.235 108.800 -0.054 0.000 2.234 82 G HA2 -0.339 3.617 3.960 -0.006 0.000 0.260 82 G HA3 -0.339 3.617 3.960 -0.006 0.000 0.260 82 G C 0.553 175.136 174.900 -0.529 0.000 0.987 82 G CA 0.233 44.987 45.100 -0.577 0.000 0.625 82 G HN 0.833 nan 8.290 nan 0.000 0.532 83 A N 0.528 123.161 122.820 -0.312 0.000 2.498 83 A HA 0.574 4.891 4.320 -0.006 0.000 0.239 83 A C 0.794 178.220 177.584 -0.262 0.000 1.068 83 A CA 0.155 52.042 52.037 -0.251 0.000 0.766 83 A CB 0.246 19.128 19.000 -0.197 0.000 1.003 83 A HN 0.939 nan 8.150 nan 0.000 0.497 84 L N 3.357 124.458 121.223 -0.204 0.000 2.410 84 L HA -0.027 4.310 4.340 -0.006 0.000 0.273 84 L C 1.425 178.256 176.870 -0.066 0.000 1.152 84 L CA -0.202 54.554 54.840 -0.140 0.000 0.855 84 L CB 0.704 42.696 42.059 -0.111 0.000 1.129 84 L HN 1.069 nan 8.230 nan 0.000 0.463 85 W N 4.125 125.323 121.300 -0.170 0.000 2.335 85 W HA -0.225 4.432 4.660 -0.005 0.000 0.311 85 W C 1.775 178.244 176.519 -0.083 0.000 1.213 85 W CA 1.933 59.200 57.345 -0.130 0.000 1.274 85 W CB 0.127 29.520 29.460 -0.112 0.000 1.148 85 W HN 0.836 nan 8.180 nan 0.000 0.498 86 E N -0.013 120.198 120.200 0.018 0.000 2.171 86 E HA -0.252 4.095 4.350 -0.006 0.000 0.197 86 E C 1.656 178.167 176.600 -0.148 0.000 0.997 86 E CA 2.383 58.749 56.400 -0.055 0.000 0.810 86 E CB -0.274 29.443 29.700 0.029 0.000 0.738 86 E HN 0.293 nan 8.360 nan 0.000 0.467 87 T N -2.019 112.448 114.554 -0.145 0.000 3.092 87 T HA 0.246 4.593 4.350 -0.006 0.000 0.258 87 T C 0.903 175.510 174.700 -0.155 0.000 1.031 87 T CA -0.441 61.581 62.100 -0.130 0.000 0.925 87 T CB 0.051 68.865 68.868 -0.090 0.000 1.036 87 T HN -0.022 nan 8.240 nan 0.000 0.544 88 M N 2.713 122.168 119.600 -0.242 0.000 2.248 88 M HA 0.122 4.599 4.480 -0.006 0.000 0.337 88 M C 0.133 176.344 176.300 -0.149 0.000 1.121 88 M CA 0.004 55.178 55.300 -0.210 0.000 1.155 88 M CB 0.549 32.938 32.600 -0.352 0.000 1.514 88 M HN 0.207 nan 8.290 nan 0.000 0.452 89 D N 4.425 124.823 120.400 -0.003 0.000 2.458 89 D HA 0.028 4.665 4.640 -0.006 0.000 0.243 89 D C -1.965 174.295 176.300 -0.067 0.000 1.146 89 D CA -1.159 52.834 54.000 -0.012 0.000 0.877 89 D CB 1.207 42.031 40.800 0.040 0.000 1.176 89 D HN 0.343 nan 8.370 nan 0.000 0.461 90 P HA -0.215 nan 4.420 nan 0.000 0.216 90 P C 1.339 178.588 177.300 -0.085 0.000 1.154 90 P CA 1.711 64.749 63.100 -0.103 0.000 0.865 90 P CB -0.004 31.646 31.700 -0.082 0.000 0.789 91 R N -1.731 118.698 120.500 -0.119 0.000 2.081 91 R HA -0.188 4.149 4.340 -0.006 0.000 0.235 91 R C 1.848 178.108 176.300 -0.068 0.000 1.131 91 R CA 1.646 57.662 56.100 -0.140 0.000 0.960 91 R CB -1.567 28.573 30.300 -0.267 0.000 0.856 91 R HN 0.146 nan 8.270 nan 0.000 0.436 92 Y N 1.460 121.769 120.300 0.014 0.000 2.220 92 Y HA 0.012 4.559 4.550 -0.005 0.000 0.291 92 Y C 2.289 178.173 175.900 -0.026 0.000 1.129 92 Y CA 1.103 59.259 58.100 0.094 0.000 1.161 92 Y CB -0.190 38.336 38.460 0.109 0.000 0.997 92 Y HN 0.046 nan 8.280 nan 0.000 0.522 93 K N -0.210 120.176 120.400 -0.024 0.000 2.057 93 K HA -0.230 4.087 4.320 -0.006 0.000 0.207 93 K C 2.039 178.649 176.600 0.016 0.000 1.049 93 K CA 1.658 57.816 56.287 -0.215 0.000 0.931 93 K CB -0.114 32.125 32.500 -0.434 0.000 0.714 93 K HN 0.123 nan 8.250 nan 0.000 0.440 94 E N 1.065 121.281 120.200 0.027 0.000 2.031 94 E HA -0.166 4.181 4.350 -0.006 0.000 0.193 94 E C 1.801 178.464 176.600 0.104 0.000 0.994 94 E CA 1.656 58.095 56.400 0.065 0.000 0.800 94 E CB -0.236 29.485 29.700 0.035 0.000 0.752 94 E HN 0.274 nan 8.360 nan 0.000 0.447 95 A N 0.411 123.304 122.820 0.123 0.000 1.908 95 A HA -0.163 4.154 4.320 -0.006 0.000 0.218 95 A C 2.370 180.010 177.584 0.093 0.000 1.181 95 A CA 1.571 53.703 52.037 0.157 0.000 0.627 95 A CB -0.778 18.402 19.000 0.299 0.000 0.818 95 A HN 0.355 nan 8.150 nan 0.000 0.445 96 L N -0.824 120.403 121.223 0.007 0.000 2.056 96 L HA -0.139 4.198 4.340 -0.006 0.000 0.207 96 L C 2.589 179.584 176.870 0.209 0.000 1.078 96 L CA 0.941 55.760 54.840 -0.036 0.000 0.749 96 L CB -0.448 41.589 42.059 -0.036 0.000 0.901 96 L HN 0.387 nan 8.230 nan 0.000 0.433 97 L N -0.566 120.799 121.223 0.237 0.000 2.017 97 L HA -0.214 4.122 4.340 -0.006 0.000 0.208 97 L C 2.530 179.522 176.870 0.203 0.000 1.073 97 L CA 1.405 56.380 54.840 0.225 0.000 0.745 97 L CB -0.456 41.728 42.059 0.208 0.000 0.894 97 L HN 0.220 nan 8.230 nan 0.000 0.432 98 R N -0.929 119.685 120.500 0.190 0.000 2.313 98 R HA -0.026 4.310 4.340 -0.006 0.000 0.199 98 R C 0.001 176.476 176.300 0.292 0.000 0.958 98 R CA -0.152 56.061 56.100 0.189 0.000 1.047 98 R CB -0.014 30.370 30.300 0.140 0.000 0.955 98 R HN 0.063 nan 8.270 nan 0.000 0.481 99 F N 2.244 122.244 119.950 0.083 0.000 2.891 99 F HA -0.328 4.195 4.527 -0.006 0.000 0.272 99 F C -0.334 175.543 175.800 0.128 0.000 1.004 99 F CA 1.148 59.206 58.000 0.097 0.000 0.938 99 F CB -1.041 38.025 39.000 0.109 0.000 0.939 99 F HN 0.287 nan 8.300 nan 0.000 0.833 100 Q N 0.011 119.863 119.800 0.087 0.000 2.791 100 Q HA 0.517 4.854 4.340 -0.006 0.000 0.280 100 Q C 0.244 176.321 176.000 0.129 0.000 0.928 100 Q CA -0.744 55.114 55.803 0.091 0.000 0.819 100 Q CB 1.240 30.054 28.738 0.127 0.000 1.552 100 Q HN 1.279 nan 8.270 nan 0.000 0.410 101 G N 0.865 109.737 108.800 0.120 0.000 2.338 101 G HA2 -0.280 3.677 3.960 -0.006 0.000 0.296 101 G HA3 -0.280 3.677 3.960 -0.006 0.000 0.296 101 G C -0.973 174.061 174.900 0.224 0.000 1.040 101 G CA 0.652 45.832 45.100 0.134 0.000 1.004 101 G HN 0.648 nan 8.290 nan 0.000 0.509 102 F N 1.509 121.483 119.950 0.040 0.000 2.445 102 F HA 0.658 5.181 4.527 -0.006 0.000 0.348 102 F C -0.373 175.478 175.800 0.085 0.000 1.125 102 F CA -1.842 56.208 58.000 0.083 0.000 0.983 102 F CB 1.560 40.575 39.000 0.024 0.000 1.198 102 F HN 0.214 nan 8.300 nan 0.000 0.436 103 H N 7.530 126.319 119.070 -0.469 0.000 2.808 103 H HA 0.379 4.932 4.556 -0.005 0.000 0.268 103 H C -2.858 172.176 175.328 -0.490 0.000 1.306 103 H CA -2.361 53.403 56.048 -0.474 0.000 1.565 103 H CB 1.112 30.749 29.762 -0.208 0.000 1.632 103 H HN 0.394 nan 8.280 nan 0.000 0.525 104 P HA 0.205 nan 4.420 nan 0.000 0.271 104 P C -2.824 174.324 177.300 -0.254 0.000 1.216 104 P CA -1.465 61.366 63.100 -0.448 0.000 0.776 104 P CB 0.683 32.034 31.700 -0.581 0.000 0.881 105 P HA 0.041 nan 4.420 nan 0.000 0.265 105 P C 1.113 178.297 177.300 -0.193 0.000 1.193 105 P CA 1.204 64.191 63.100 -0.189 0.000 0.765 105 P CB -0.090 31.538 31.700 -0.120 0.000 0.823 106 G N 1.758 110.456 108.800 -0.169 0.000 2.168 106 G HA2 -0.178 3.779 3.960 -0.006 0.000 0.263 106 G HA3 -0.178 3.779 3.960 -0.006 0.000 0.263 106 G C 0.600 175.301 174.900 -0.331 0.000 0.977 106 G CA 0.139 45.141 45.100 -0.163 0.000 0.659 106 G HN 0.885 nan 8.290 nan 0.000 0.533 107 G N -1.049 107.530 108.800 -0.370 0.000 2.990 107 G HA2 0.665 4.621 3.960 -0.006 0.000 0.208 107 G HA3 0.665 4.621 3.960 -0.006 0.000 0.208 107 G C -0.551 174.128 174.900 -0.368 0.000 1.334 107 G CA 0.248 44.957 45.100 -0.653 0.000 1.024 107 G HN 0.536 nan 8.290 nan 0.000 0.574 108 E N -0.358 119.558 120.200 -0.472 0.000 2.212 108 E HA 0.484 4.831 4.350 -0.006 0.000 0.268 108 E C 0.029 176.297 176.600 -0.554 0.000 0.902 108 E CA -0.633 55.518 56.400 -0.416 0.000 0.779 108 E CB 1.533 31.046 29.700 -0.312 0.000 1.172 108 E HN 0.525 nan 8.360 nan 0.000 0.409 109 S N 3.352 118.605 115.700 -0.745 0.000 2.592 109 S HA 0.096 4.562 4.470 -0.006 0.000 0.271 109 S C 1.101 175.568 174.600 -0.223 0.000 1.326 109 S CA -0.636 57.190 58.200 -0.622 0.000 1.024 109 S CB 1.184 63.999 63.200 -0.642 0.000 0.921 109 S HN 0.676 nan 8.310 nan 0.000 0.527 110 L N 2.627 123.799 121.223 -0.085 0.000 2.079 110 L HA -0.120 4.217 4.340 -0.006 0.000 0.210 110 L C 2.896 179.766 176.870 0.000 0.000 1.081 110 L CA 2.173 56.994 54.840 -0.032 0.000 0.752 110 L CB -0.764 41.228 42.059 -0.112 0.000 0.896 110 L HN 1.016 nan 8.230 nan 0.000 0.433 111 S N -1.195 114.493 115.700 -0.021 0.000 2.383 111 S HA -0.129 4.337 4.470 -0.006 0.000 0.227 111 S C 2.096 176.692 174.600 -0.005 0.000 1.026 111 S CA 0.752 58.957 58.200 0.007 0.000 0.981 111 S CB -0.694 62.516 63.200 0.017 0.000 0.818 111 S HN 0.384 nan 8.310 nan 0.000 0.472 112 A N 1.106 123.905 122.820 -0.034 0.000 1.929 112 A HA 0.148 4.465 4.320 -0.006 0.000 0.216 112 A C 1.906 179.497 177.584 0.012 0.000 1.176 112 A CA 1.156 53.179 52.037 -0.023 0.000 0.628 112 A CB -0.980 17.981 19.000 -0.065 0.000 0.816 112 A HN 0.548 nan 8.150 nan 0.000 0.444 113 F N 0.970 120.832 119.950 -0.146 0.000 2.102 113 F HA -0.205 4.319 4.527 -0.006 0.000 0.298 113 F C 2.388 178.062 175.800 -0.210 0.000 1.105 113 F CA 2.219 60.131 58.000 -0.147 0.000 1.239 113 F CB -0.658 38.242 39.000 -0.167 0.000 0.991 113 F HN 0.323 nan 8.300 nan 0.000 0.474 114 Q N -0.061 119.535 119.800 -0.341 0.000 2.061 114 Q HA -0.278 4.059 4.340 -0.006 0.000 0.204 114 Q C 2.273 177.906 176.000 -0.611 0.000 0.984 114 Q CA 2.041 57.424 55.803 -0.700 0.000 0.846 114 Q CB -0.483 28.116 28.738 -0.232 0.000 0.902 114 Q HN 0.645 nan 8.270 nan 0.000 0.421 115 E N 1.034 121.121 120.200 -0.189 0.000 2.085 115 E HA -0.280 4.066 4.350 -0.006 0.000 0.194 115 E C 2.077 178.635 176.600 -0.069 0.000 0.994 115 E CA 1.358 57.737 56.400 -0.035 0.000 0.801 115 E CB -0.019 29.694 29.700 0.021 0.000 0.743 115 E HN 0.211 nan 8.360 nan 0.000 0.453 116 R N 0.078 120.502 120.500 -0.127 0.000 2.066 116 R HA -0.115 4.222 4.340 -0.006 0.000 0.232 116 R C 2.201 178.414 176.300 -0.145 0.000 1.131 116 R CA 1.602 57.652 56.100 -0.083 0.000 0.955 116 R CB -0.319 29.958 30.300 -0.038 0.000 0.851 116 R HN 0.115 nan 8.270 nan 0.000 0.432 117 V N 0.777 120.449 119.914 -0.402 0.000 2.270 117 V HA -0.201 3.916 4.120 -0.006 0.000 0.245 117 V C 2.142 178.145 176.094 -0.152 0.000 1.043 117 V CA 1.741 63.793 62.300 -0.413 0.000 1.014 117 V CB -0.619 30.716 31.823 -0.814 0.000 0.645 117 V HN 0.243 nan 8.190 nan 0.000 0.447 118 F N 0.473 120.378 119.950 -0.075 0.000 2.234 118 F HA -0.055 4.469 4.527 -0.006 0.000 0.299 118 F C 2.481 178.310 175.800 0.048 0.000 1.087 118 F CA 1.348 59.362 58.000 0.022 0.000 1.340 118 F CB -0.969 38.124 39.000 0.155 0.000 1.031 118 F HN 0.065 nan 8.300 nan 0.000 0.500 119 R N -0.308 120.307 120.500 0.193 0.000 2.092 119 R HA -0.194 4.143 4.340 -0.006 0.000 0.231 119 R C 2.288 178.627 176.300 0.064 0.000 1.119 119 R CA 1.318 57.492 56.100 0.123 0.000 0.970 119 R CB -0.661 29.696 30.300 0.095 0.000 0.864 119 R HN 0.242 nan 8.270 nan 0.000 0.440 120 F N 1.060 120.960 119.950 -0.083 0.000 2.113 120 F HA -0.091 4.433 4.527 -0.006 0.000 0.297 120 F C 1.646 177.310 175.800 -0.227 0.000 1.103 120 F CA 1.391 59.283 58.000 -0.182 0.000 1.248 120 F CB -0.190 38.678 39.000 -0.220 0.000 0.999 120 F HN -0.029 nan 8.300 nan 0.000 0.475 121 L N 0.110 121.197 121.223 -0.227 0.000 2.131 121 L HA -0.180 4.156 4.340 -0.006 0.000 0.210 121 L C 2.556 179.288 176.870 -0.230 0.000 1.092 121 L CA 1.534 56.139 54.840 -0.393 0.000 0.759 121 L CB -0.885 40.823 42.059 -0.586 0.000 0.903 121 L HN 0.223 nan 8.230 nan 0.000 0.435 122 E N 0.820 121.001 120.200 -0.031 0.000 2.153 122 E HA -0.178 4.169 4.350 -0.006 0.000 0.194 122 E C 2.032 178.579 176.600 -0.087 0.000 0.988 122 E CA 1.296 57.727 56.400 0.052 0.000 0.811 122 E CB 0.011 29.771 29.700 0.100 0.000 0.746 122 E HN 0.480 nan 8.360 nan 0.000 0.466 123 G N 0.804 109.469 108.800 -0.225 0.000 2.534 123 G HA2 -0.041 3.916 3.960 -0.006 0.000 0.217 123 G HA3 -0.041 3.916 3.960 -0.006 0.000 0.217 123 G C 0.862 175.561 174.900 -0.336 0.000 1.128 123 G CA -0.200 44.740 45.100 -0.267 0.000 0.784 123 G HN 0.108 nan 8.290 nan 0.000 0.542 124 L N 1.111 122.075 121.223 -0.432 0.000 2.418 124 L HA 0.220 4.556 4.340 -0.006 0.000 0.274 124 L C 0.986 177.760 176.870 -0.159 0.000 1.135 124 L CA -0.436 54.177 54.840 -0.379 0.000 0.870 124 L CB 1.091 42.885 42.059 -0.442 0.000 1.154 124 L HN -0.067 nan 8.230 nan 0.000 0.462 125 K N 2.682 123.024 120.400 -0.097 0.000 2.358 125 K HA 0.424 4.741 4.320 -0.006 0.000 0.197 125 K C 0.067 176.669 176.600 0.004 0.000 1.025 125 K CA 0.091 56.358 56.287 -0.033 0.000 1.104 125 K CB 0.955 33.443 32.500 -0.020 0.000 0.855 125 K HN 0.635 nan 8.250 nan 0.000 0.531 126 A N 1.435 124.266 122.820 0.018 0.000 2.606 126 A HA 0.588 4.905 4.320 -0.006 0.000 0.293 126 A C -2.906 174.727 177.584 0.082 0.000 1.082 126 A CA -1.399 50.671 52.037 0.055 0.000 0.685 126 A CB 0.974 20.015 19.000 0.068 0.000 1.284 126 A HN -0.165 nan 8.150 nan 0.000 0.408 127 P HA 0.381 nan 4.420 nan 0.000 0.264 127 P C -0.263 177.139 177.300 0.169 0.000 1.179 127 P CA 0.907 64.089 63.100 0.138 0.000 0.763 127 P CB 0.723 32.508 31.700 0.141 0.000 0.806 128 A N 2.166 125.106 122.820 0.201 0.000 2.610 128 A HA 0.593 4.909 4.320 -0.006 0.000 0.291 128 A C -1.401 176.307 177.584 0.207 0.000 1.086 128 A CA -0.516 51.664 52.037 0.239 0.000 0.677 128 A CB 1.035 20.272 19.000 0.394 0.000 1.278 128 A HN 0.260 nan 8.150 nan 0.000 0.414 129 V N 1.046 121.036 119.914 0.126 0.000 2.435 129 V HA 0.533 4.650 4.120 -0.006 0.000 0.290 129 V C -0.608 175.454 176.094 -0.053 0.000 1.030 129 V CA -0.264 61.994 62.300 -0.071 0.000 0.881 129 V CB 1.168 32.751 31.823 -0.399 0.000 0.983 129 V HN 0.632 nan 8.190 nan 0.000 0.445 130 L N 5.138 126.277 121.223 -0.140 0.000 2.342 130 L HA 0.542 4.879 4.340 -0.006 0.000 0.276 130 L C -0.998 175.729 176.870 -0.238 0.000 0.997 130 L CA -0.257 54.566 54.840 -0.029 0.000 0.838 130 L CB 1.250 43.349 42.059 0.067 0.000 1.224 130 L HN 0.441 nan 8.230 nan 0.000 0.416 131 F N 2.030 121.973 119.950 -0.011 0.000 2.421 131 F HA 0.470 4.993 4.527 -0.007 0.000 0.358 131 F C 0.863 176.631 175.800 -0.055 0.000 1.115 131 F CA 0.285 58.253 58.000 -0.053 0.000 1.160 131 F CB 1.452 40.409 39.000 -0.072 0.000 1.123 131 F HN 0.480 nan 8.300 nan 0.000 0.508 132 T N 2.024 116.584 114.554 0.010 0.000 2.589 132 T HA 0.416 4.763 4.350 -0.006 0.000 0.261 132 T C -1.065 173.500 174.700 -0.225 0.000 0.936 132 T CA -0.507 61.559 62.100 -0.057 0.000 1.202 132 T CB 0.695 69.594 68.868 0.050 0.000 1.576 132 T HN 0.508 nan 8.240 nan 0.000 0.464 133 H N -1.167 118.003 119.070 0.166 0.000 2.771 133 H HA 0.407 4.960 4.556 -0.005 0.000 0.367 133 H C 1.308 176.682 175.328 0.078 0.000 1.172 133 H CA -0.197 55.944 56.048 0.156 0.000 1.186 133 H CB 1.504 31.433 29.762 0.278 0.000 1.790 133 H HN 0.827 nan 8.280 nan 0.000 0.556 134 G N 0.353 109.243 108.800 0.150 0.000 2.476 134 G HA2 -0.288 3.669 3.960 -0.006 0.000 0.218 134 G HA3 -0.288 3.669 3.960 -0.006 0.000 0.218 134 G C 1.594 176.591 174.900 0.163 0.000 1.164 134 G CA 0.952 46.108 45.100 0.092 0.000 0.768 134 G HN 0.670 nan 8.290 nan 0.000 0.560 135 G N -0.050 108.905 108.800 0.257 0.000 2.422 135 G HA2 -0.048 3.909 3.960 -0.006 0.000 0.218 135 G HA3 -0.048 3.909 3.960 -0.006 0.000 0.218 135 G C 1.730 176.953 174.900 0.539 0.000 1.140 135 G CA 1.102 46.414 45.100 0.355 0.000 0.775 135 G HN 0.353 nan 8.290 nan 0.000 0.545 136 V N 0.493 120.691 119.914 0.472 0.000 2.323 136 V HA -0.135 3.981 4.120 -0.006 0.000 0.244 136 V C 2.988 179.157 176.094 0.125 0.000 1.041 136 V CA 1.339 63.810 62.300 0.284 0.000 1.025 136 V CB -0.317 31.626 31.823 0.200 0.000 0.656 136 V HN 0.235 nan 8.190 nan 0.000 0.451 137 V N 0.485 120.457 119.914 0.096 0.000 2.343 137 V HA -0.284 3.833 4.120 -0.006 0.000 0.247 137 V C 2.566 178.668 176.094 0.013 0.000 1.051 137 V CA 2.511 64.825 62.300 0.024 0.000 1.036 137 V CB -0.846 30.975 31.823 -0.004 0.000 0.654 137 V HN 0.561 nan 8.190 nan 0.000 0.451 138 R N 0.482 120.992 120.500 0.017 0.000 2.092 138 R HA -0.093 4.243 4.340 -0.006 0.000 0.231 138 R C 2.264 178.447 176.300 -0.194 0.000 1.119 138 R CA 1.489 57.521 56.100 -0.114 0.000 0.970 138 R CB -0.445 29.756 30.300 -0.166 0.000 0.864 138 R HN 0.439 nan 8.270 nan 0.000 0.440 139 A N 0.538 123.366 122.820 0.013 0.000 1.908 139 A HA -0.108 4.208 4.320 -0.006 0.000 0.218 139 A C 2.243 180.003 177.584 0.294 0.000 1.181 139 A CA 1.692 53.851 52.037 0.203 0.000 0.627 139 A CB -0.565 18.616 19.000 0.302 0.000 0.818 139 A HN 0.231 nan 8.150 nan 0.000 0.445 140 V N 0.084 120.122 119.914 0.206 0.000 2.307 140 V HA -0.234 3.882 4.120 -0.006 0.000 0.245 140 V C 2.579 178.787 176.094 0.190 0.000 1.045 140 V CA 1.877 64.313 62.300 0.228 0.000 1.024 140 V CB -0.746 31.083 31.823 0.011 0.000 0.651 140 V HN 0.570 nan 8.190 nan 0.000 0.449 141 L N -0.636 120.626 121.223 0.067 0.000 2.012 141 L HA -0.215 4.121 4.340 -0.006 0.000 0.210 141 L C 2.782 179.661 176.870 0.015 0.000 1.073 141 L CA 1.804 56.657 54.840 0.022 0.000 0.748 141 L CB -0.645 41.394 42.059 -0.034 0.000 0.891 141 L HN 0.220 nan 8.230 nan 0.000 0.431 142 R N -0.244 120.240 120.500 -0.026 0.000 2.096 142 R HA -0.140 4.197 4.340 -0.006 0.000 0.235 142 R C 2.322 178.656 176.300 0.057 0.000 1.127 142 R CA 1.316 57.397 56.100 -0.031 0.000 0.968 142 R CB -0.326 29.877 30.300 -0.160 0.000 0.861 142 R HN 0.370 nan 8.270 nan 0.000 0.440 143 A N 0.452 123.354 122.820 0.137 0.000 2.067 143 A HA -0.043 4.273 4.320 -0.006 0.000 0.219 143 A C 1.701 179.290 177.584 0.008 0.000 1.158 143 A CA 0.875 52.971 52.037 0.099 0.000 0.661 143 A CB -0.102 18.969 19.000 0.118 0.000 0.801 143 A HN 0.209 nan 8.150 nan 0.000 0.452 144 L N -0.921 120.328 121.223 0.044 0.000 2.685 144 L HA 0.255 4.591 4.340 -0.006 0.000 0.233 144 L C 1.397 178.254 176.870 -0.021 0.000 1.173 144 L CA 0.353 55.188 54.840 -0.009 0.000 0.961 144 L CB -0.249 41.831 42.059 0.037 0.000 1.217 144 L HN 0.519 nan 8.230 nan 0.000 0.478 145 G N 0.455 109.248 108.800 -0.012 0.000 2.176 145 G HA2 -0.248 3.708 3.960 -0.006 0.000 0.252 145 G HA3 -0.248 3.708 3.960 -0.006 0.000 0.252 145 G C 0.025 174.915 174.900 -0.017 0.000 1.024 145 G CA 0.203 45.294 45.100 -0.015 0.000 0.755 145 G HN 0.496 nan 8.290 nan 0.000 0.507 146 E N -0.804 119.385 120.200 -0.018 0.000 2.410 146 E HA 0.406 4.753 4.350 -0.006 0.000 0.269 146 E C -1.018 175.558 176.600 -0.040 0.000 0.937 146 E CA -1.071 55.313 56.400 -0.026 0.000 0.793 146 E CB 1.270 30.954 29.700 -0.027 0.000 1.314 146 E HN 0.102 nan 8.360 nan 0.000 0.447 147 D N 0.007 120.382 120.400 -0.041 0.000 2.401 147 D HA 0.107 4.744 4.640 -0.006 0.000 0.254 147 D C 0.242 176.500 176.300 -0.069 0.000 1.192 147 D CA 0.203 54.171 54.000 -0.054 0.000 0.885 147 D CB 0.714 41.489 40.800 -0.041 0.000 1.147 147 D HN 0.535 nan 8.370 nan 0.000 0.478 148 G N 4.286 113.022 108.800 -0.105 0.000 3.530 148 G HA2 0.245 4.202 3.960 -0.006 0.000 0.269 148 G HA3 0.245 4.202 3.960 -0.006 0.000 0.269 148 G C 0.012 174.857 174.900 -0.092 0.000 1.314 148 G CA -0.335 44.697 45.100 -0.113 0.000 1.441 148 G HN 0.480 nan 8.290 nan 0.000 0.595 149 L N 1.419 122.598 121.223 -0.073 0.000 2.294 149 L HA 0.572 4.909 4.340 -0.006 0.000 0.283 149 L C -0.358 176.479 176.870 -0.054 0.000 1.015 149 L CA -0.999 53.801 54.840 -0.066 0.000 0.831 149 L CB 1.682 43.700 42.059 -0.068 0.000 1.217 149 L HN 0.036 nan 8.230 nan 0.000 0.420 150 V N 1.691 121.575 119.914 -0.051 0.000 2.841 150 V HA 0.682 4.799 4.120 -0.006 0.000 0.310 150 V C -2.680 173.387 176.094 -0.044 0.000 1.090 150 V CA -2.381 59.893 62.300 -0.044 0.000 0.930 150 V CB 1.912 33.709 31.823 -0.043 0.000 1.014 150 V HN 0.442 nan 8.190 nan 0.000 0.425 151 P HA 0.340 nan 4.420 nan 0.000 0.269 151 P C -2.750 174.530 177.300 -0.034 0.000 1.215 151 P CA -0.925 62.159 63.100 -0.027 0.000 0.780 151 P CB -0.248 31.444 31.700 -0.012 0.000 0.898 152 P HA 0.064 nan 4.420 nan 0.000 0.266 152 P C 0.822 178.119 177.300 -0.005 0.000 1.195 152 P CA 1.163 64.238 63.100 -0.042 0.000 0.768 152 P CB 0.166 31.866 31.700 0.000 0.000 0.838 153 G N 1.446 110.246 108.800 -0.000 0.000 2.153 153 G HA2 -0.204 3.752 3.960 -0.006 0.000 0.252 153 G HA3 -0.204 3.752 3.960 -0.006 0.000 0.252 153 G C 0.257 175.180 174.900 0.039 0.000 0.994 153 G CA 0.367 45.493 45.100 0.044 0.000 0.698 153 G HN 0.789 nan 8.290 nan 0.000 0.521 154 S N -1.062 114.645 115.700 0.012 0.000 2.704 154 S HA 0.980 5.447 4.470 -0.006 0.000 0.305 154 S C 0.001 174.607 174.600 0.010 0.000 1.107 154 S CA 0.353 58.564 58.200 0.018 0.000 0.993 154 S CB 2.746 65.948 63.200 0.003 0.000 1.110 154 S HN 1.957 nan 8.310 nan 0.000 0.534 155 A N 0.164 123.002 122.820 0.030 0.000 2.527 155 A HA 0.862 5.179 4.320 -0.006 0.000 0.293 155 A C -0.677 176.899 177.584 -0.014 0.000 1.117 155 A CA -0.533 51.520 52.037 0.027 0.000 0.723 155 A CB 1.509 20.583 19.000 0.123 0.000 1.313 155 A HN 2.013 nan 8.150 nan 0.000 0.411 156 V N -1.933 117.936 119.914 -0.075 0.000 2.623 156 V HA 0.889 5.006 4.120 -0.006 0.000 0.304 156 V C -0.138 175.753 176.094 -0.337 0.000 1.054 156 V CA -0.302 61.894 62.300 -0.173 0.000 0.882 156 V CB 0.914 32.664 31.823 -0.122 0.000 1.002 156 V HN 1.941 nan 8.190 nan 0.000 0.424 157 A N 4.551 127.006 122.820 -0.608 0.000 2.305 157 A HA 0.970 5.287 4.320 -0.006 0.000 0.322 157 A C -0.105 177.201 177.584 -0.462 0.000 1.187 157 A CA -0.161 51.334 52.037 -0.904 0.000 0.825 157 A CB 1.450 19.384 19.000 -1.776 0.000 1.164 157 A HN 2.318 nan 8.150 nan 0.000 0.498 158 V N -0.408 119.322 119.914 -0.307 0.000 2.962 158 V HA 0.680 4.797 4.120 -0.006 0.000 0.313 158 V C -0.889 175.183 176.094 -0.036 0.000 1.099 158 V CA -0.841 61.391 62.300 -0.114 0.000 0.971 158 V CB 2.105 33.934 31.823 0.010 0.000 1.028 158 V HN 0.745 nan 8.190 nan 0.000 0.430 159 D N 3.760 124.158 120.400 -0.002 0.000 2.524 159 D HA 0.145 4.782 4.640 -0.006 0.000 0.222 159 D C -0.237 176.108 176.300 0.076 0.000 1.142 159 D CA -0.432 53.585 54.000 0.029 0.000 0.973 159 D CB 0.219 41.010 40.800 -0.016 0.000 1.025 159 D HN 0.745 nan 8.370 nan 0.000 0.519 160 W N 5.041 126.294 121.300 -0.078 0.000 2.210 160 W HA 0.206 4.863 4.660 -0.006 0.000 0.330 160 W C -2.171 174.299 176.519 -0.080 0.000 1.334 160 W CA -1.606 55.690 57.345 -0.082 0.000 1.227 160 W CB 1.335 30.752 29.460 -0.072 0.000 1.178 160 W HN 0.327 nan 8.180 nan 0.000 0.560 161 P HA 0.302 nan 4.420 nan 0.000 0.223 161 P C 0.004 176.881 177.300 -0.704 0.000 1.878 161 P CA -0.030 62.194 63.100 -1.459 0.000 1.038 161 P CB 0.426 30.945 31.700 -1.967 0.000 1.774 162 R N 0.778 121.072 120.500 -0.343 0.000 2.167 162 R HA 0.263 4.600 4.340 -0.006 0.000 0.195 162 R C 0.727 176.941 176.300 -0.143 0.000 1.027 162 R CA 0.466 56.431 56.100 -0.226 0.000 1.114 162 R CB 0.456 30.662 30.300 -0.157 0.000 1.075 162 R HN 0.265 nan 8.270 nan 0.000 0.538 163 R N -0.908 119.541 120.500 -0.084 0.000 2.712 163 R HA 0.369 4.705 4.340 -0.006 0.000 0.272 163 R C -1.339 174.941 176.300 -0.034 0.000 1.032 163 R CA -0.864 55.203 56.100 -0.055 0.000 0.874 163 R CB 1.152 31.416 30.300 -0.059 0.000 1.256 163 R HN -0.214 nan 8.270 nan 0.000 0.468 164 V N 2.625 122.515 119.914 -0.041 0.000 2.583 164 V HA 0.168 4.285 4.120 -0.006 0.000 0.287 164 V C 1.004 177.045 176.094 -0.088 0.000 1.051 164 V CA -0.306 61.956 62.300 -0.063 0.000 1.010 164 V CB 1.184 32.972 31.823 -0.058 0.000 0.988 164 V HN 0.665 nan 8.190 nan 0.000 0.478 165 L N 4.550 125.689 121.223 -0.139 0.000 2.269 165 L HA 0.395 4.731 4.340 -0.006 0.000 0.200 165 L C 0.337 177.115 176.870 -0.154 0.000 1.069 165 L CA 0.760 55.512 54.840 -0.147 0.000 0.804 165 L CB 0.618 42.560 42.059 -0.195 0.000 0.987 165 L HN 0.497 nan 8.230 nan 0.000 0.468 166 V N -0.258 119.525 119.914 -0.218 0.000 3.108 166 V HA 0.388 4.504 4.120 -0.006 0.000 0.287 166 V C -1.598 174.389 176.094 -0.179 0.000 1.436 166 V CA -0.681 61.516 62.300 -0.171 0.000 1.001 166 V CB 2.466 34.200 31.823 -0.149 0.000 1.141 166 V HN 0.142 nan 8.190 nan 0.000 0.443 167 R N 4.159 124.601 120.500 -0.097 0.000 2.387 167 R HA 0.695 5.032 4.340 -0.006 0.000 0.314 167 R C -1.465 174.822 176.300 -0.023 0.000 0.958 167 R CA -0.760 55.299 56.100 -0.069 0.000 0.846 167 R CB 2.021 32.291 30.300 -0.050 0.000 1.147 167 R HN 0.509 nan 8.270 nan 0.000 0.447 168 L N 2.249 123.477 121.223 0.008 0.000 2.349 168 L HA 0.673 5.009 4.340 -0.006 0.000 0.278 168 L C -1.206 175.693 176.870 0.048 0.000 0.996 168 L CA -0.271 54.603 54.840 0.057 0.000 0.825 168 L CB 1.722 43.866 42.059 0.143 0.000 1.243 168 L HN 0.793 nan 8.230 nan 0.000 0.412 169 A N 5.926 128.769 122.820 0.039 0.000 2.386 169 A HA 0.880 5.197 4.320 -0.006 0.000 0.311 169 A C -1.406 176.200 177.584 0.037 0.000 1.068 169 A CA -0.567 51.489 52.037 0.031 0.000 0.743 169 A CB 1.147 20.157 19.000 0.016 0.000 1.258 169 A HN 0.715 nan 8.150 nan 0.000 0.429 170 L N 1.127 122.372 121.223 0.038 0.000 2.301 170 L HA 0.626 4.963 4.340 -0.006 0.000 0.264 170 L C -0.817 176.071 176.870 0.031 0.000 1.016 170 L CA -1.018 53.844 54.840 0.038 0.000 0.821 170 L CB 2.159 44.246 42.059 0.046 0.000 1.346 170 L HN 0.627 nan 8.230 nan 0.000 0.429 171 D N 0.000 120.417 120.400 0.028 0.000 6.856 171 D HA 0.000 4.637 4.640 -0.006 0.000 0.175 171 D CA 0.000 54.014 54.000 0.024 0.000 0.868 171 D CB 0.000 40.812 40.800 0.020 0.000 0.688 171 D HN 0.000 nan 8.370 nan 0.000 0.683