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 2p75_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELWLVRHGE TLWNREGRLL GWTDLPLTAE GEAQARRLKG AMPSLPAFSS DATA SEQUENCE DLLRARRTAE LAGFSPRLYP ELREIHFGAL EGALWETLDP 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 0.000 176.370 176.300 0.117 0.000 1.140 1 M CA 0.000 55.360 55.300 0.101 0.000 0.988 1 M CB 0.000 32.676 32.600 0.127 0.000 1.302 2 E N 4.817 125.078 120.200 0.102 0.000 2.265 2 E HA 0.475 4.822 4.350 -0.005 0.000 0.272 2 E C -1.572 175.114 176.600 0.143 0.000 1.067 2 E CA 0.099 56.560 56.400 0.101 0.000 0.900 2 E CB 0.517 30.306 29.700 0.148 0.000 1.017 2 E HN 0.735 nan 8.360 nan 0.000 0.431 3 L N 5.117 126.382 121.223 0.070 0.000 2.410 3 L HA 0.435 4.772 4.340 -0.005 0.000 0.270 3 L C -1.204 175.665 176.870 -0.002 0.000 0.983 3 L CA -0.997 53.904 54.840 0.101 0.000 0.822 3 L CB 1.410 43.494 42.059 0.041 0.000 1.285 3 L HN 0.598 nan 8.230 nan 0.000 0.409 4 W N 4.346 125.613 121.300 -0.055 0.000 2.329 4 W HA 0.594 5.252 4.660 -0.002 0.000 0.312 4 W C -0.921 175.494 176.519 -0.173 0.000 1.054 4 W CA -0.289 56.994 57.345 -0.103 0.000 1.245 4 W CB 1.210 30.596 29.460 -0.124 0.000 1.255 4 W HN 0.141 nan 8.180 nan 0.000 0.436 5 L N 4.316 125.533 121.223 -0.011 0.000 2.296 5 L HA 0.564 4.901 4.340 -0.005 0.000 0.286 5 L C -0.154 176.653 176.870 -0.106 0.000 1.023 5 L CA -0.753 54.038 54.840 -0.082 0.000 0.812 5 L CB 1.115 43.127 42.059 -0.077 0.000 1.223 5 L HN 0.050 nan 8.230 nan 0.000 0.421 6 V N 3.477 123.268 119.914 -0.205 0.000 2.417 6 V HA 0.459 4.576 4.120 -0.005 0.000 0.291 6 V C 0.153 176.193 176.094 -0.091 0.000 1.024 6 V CA -0.776 61.417 62.300 -0.178 0.000 0.861 6 V CB 1.640 33.226 31.823 -0.395 0.000 0.985 6 V HN 0.687 nan 8.190 nan 0.000 0.436 7 R N 3.577 124.036 120.500 -0.068 0.000 2.265 7 R HA 0.328 4.665 4.340 -0.005 0.000 0.314 7 R C 0.184 176.422 176.300 -0.103 0.000 1.053 7 R CA -0.612 55.408 56.100 -0.133 0.000 0.931 7 R CB 0.491 30.709 30.300 -0.136 0.000 1.024 7 R HN 0.996 nan 8.270 nan 0.000 0.457 8 H N 1.957 121.021 119.070 -0.010 0.000 2.895 8 H HA 0.198 4.750 4.556 -0.006 0.000 0.371 8 H C 0.566 175.914 175.328 0.034 0.000 1.219 8 H CA 0.011 56.066 56.048 0.012 0.000 1.431 8 H CB 0.202 29.918 29.762 -0.076 0.000 1.414 8 H HN 0.734 nan 8.280 nan 0.000 0.617 9 G N 0.438 109.399 108.800 0.267 0.000 2.699 9 G HA2 0.185 4.142 3.960 -0.005 0.000 0.246 9 G HA3 0.185 4.142 3.960 -0.005 0.000 0.246 9 G C -0.519 174.537 174.900 0.260 0.000 1.219 9 G CA -0.342 44.871 45.100 0.188 0.000 0.866 9 G HN 0.977 nan 8.290 nan 0.000 0.572 10 E N -1.197 119.097 120.200 0.157 0.000 2.390 10 E HA 0.433 4.780 4.350 -0.005 0.000 0.261 10 E C 0.337 177.010 176.600 0.122 0.000 1.076 10 E CA -0.295 56.197 56.400 0.152 0.000 0.905 10 E CB 0.693 30.453 29.700 0.100 0.000 0.984 10 E HN 0.498 nan 8.360 nan 0.000 0.427 11 T N -0.588 114.044 114.554 0.129 0.000 2.910 11 T HA 0.293 4.640 4.350 -0.005 0.000 0.287 11 T C 1.070 175.831 174.700 0.103 0.000 1.050 11 T CA -0.980 61.162 62.100 0.070 0.000 1.011 11 T CB 0.670 69.553 68.868 0.026 0.000 1.195 11 T HN 0.496 nan 8.240 nan 0.000 0.540 12 L N -0.895 120.373 121.223 0.076 0.000 2.079 12 L HA -0.025 4.311 4.340 -0.005 0.000 0.210 12 L C 2.194 179.244 176.870 0.299 0.000 1.081 12 L CA 1.328 56.256 54.840 0.147 0.000 0.752 12 L CB -0.432 41.702 42.059 0.125 0.000 0.896 12 L HN 0.678 nan 8.230 nan 0.000 0.433 13 W N 0.378 121.707 121.300 0.048 0.000 2.721 13 W HA -0.123 4.534 4.660 -0.005 0.000 0.245 13 W C 2.331 178.877 176.519 0.045 0.000 1.276 13 W CA 0.786 58.159 57.345 0.046 0.000 1.342 13 W CB -1.107 28.385 29.460 0.053 0.000 1.135 13 W HN 0.315 nan 8.180 nan 0.000 0.654 14 N N 1.246 120.100 118.700 0.256 0.000 2.148 14 N HA -0.165 4.572 4.740 -0.005 0.000 0.186 14 N C 2.037 177.607 175.510 0.100 0.000 1.031 14 N CA 2.135 55.278 53.050 0.155 0.000 0.848 14 N CB -0.306 38.262 38.487 0.135 0.000 1.005 14 N HN 0.215 nan 8.380 nan 0.000 0.427 15 R N 0.166 120.729 120.500 0.103 0.000 2.115 15 R HA 0.052 4.389 4.340 -0.005 0.000 0.226 15 R C 1.334 177.672 176.300 0.063 0.000 1.100 15 R CA 1.342 57.485 56.100 0.071 0.000 0.980 15 R CB -0.448 29.893 30.300 0.070 0.000 0.875 15 R HN 0.315 nan 8.270 nan 0.000 0.445 16 E N 0.579 120.832 120.200 0.088 0.000 2.427 16 E HA 0.040 4.387 4.350 -0.005 0.000 0.196 16 E C 0.391 176.989 176.600 -0.003 0.000 1.028 16 E CA 0.364 56.791 56.400 0.045 0.000 0.864 16 E CB 0.211 29.948 29.700 0.062 0.000 0.813 16 E HN 0.661 nan 8.360 nan 0.000 0.514 17 G N 2.292 111.101 108.800 0.014 0.000 2.298 17 G HA2 -0.321 3.636 3.960 -0.005 0.000 0.287 17 G HA3 -0.321 3.636 3.960 -0.005 0.000 0.287 17 G C -0.229 174.642 174.900 -0.048 0.000 1.075 17 G CA 0.263 45.363 45.100 -0.001 0.000 0.960 17 G HN 0.116 nan 8.290 nan 0.000 0.502 18 R N -0.952 119.467 120.500 -0.134 0.000 2.589 18 R HA 0.573 4.909 4.340 -0.005 0.000 0.293 18 R C 0.728 176.902 176.300 -0.210 0.000 0.963 18 R CA -1.054 54.838 56.100 -0.347 0.000 0.905 18 R CB 1.306 31.025 30.300 -0.969 0.000 1.144 18 R HN 0.218 nan 8.270 nan 0.000 0.459 19 L N 3.636 124.674 121.223 -0.308 0.000 2.477 19 L HA 0.080 4.417 4.340 -0.005 0.000 0.272 19 L C -0.372 176.469 176.870 -0.048 0.000 1.157 19 L CA -0.072 54.513 54.840 -0.425 0.000 0.889 19 L CB 0.161 41.641 42.059 -0.965 0.000 1.158 19 L HN 0.289 nan 8.230 nan 0.000 0.473 20 L N 4.153 125.536 121.223 0.268 0.000 2.318 20 L HA 0.585 4.922 4.340 -0.005 0.000 0.277 20 L C 0.256 177.509 176.870 0.639 0.000 1.008 20 L CA 0.277 55.465 54.840 0.579 0.000 0.846 20 L CB 1.157 43.542 42.059 0.544 0.000 1.220 20 L HN 0.539 nan 8.230 nan 0.000 0.423 21 G N 3.026 112.231 108.800 0.675 0.000 2.727 21 G HA2 0.039 3.996 3.960 -0.005 0.000 0.212 21 G HA3 0.039 3.996 3.960 -0.005 0.000 0.212 21 G C -0.099 175.065 174.900 0.440 0.000 2.076 21 G CA 0.048 45.433 45.100 0.476 0.000 0.744 21 G HN 0.589 nan 8.290 nan 0.000 0.775 22 W N 2.191 123.545 121.300 0.091 0.000 3.256 22 W HA 0.377 5.035 4.660 -0.005 0.000 0.269 22 W C 0.581 177.097 176.519 -0.004 0.000 1.310 22 W CA -0.788 56.537 57.345 -0.033 0.000 1.673 22 W CB -0.990 28.363 29.460 -0.178 0.000 1.115 22 W HN -0.047 nan 8.180 nan 0.000 0.686 23 T N 1.386 116.101 114.554 0.268 0.000 2.853 23 T HA -0.063 4.284 4.350 -0.005 0.000 0.298 23 T C -0.168 174.525 174.700 -0.011 0.000 0.978 23 T CA 0.273 62.436 62.100 0.105 0.000 1.152 23 T CB 0.672 69.573 68.868 0.056 0.000 0.914 23 T HN -0.186 nan 8.240 nan 0.000 0.539 24 D N 4.286 124.654 120.400 -0.054 0.000 2.522 24 D HA 0.261 4.898 4.640 -0.005 0.000 0.218 24 D C -0.170 176.040 176.300 -0.149 0.000 1.149 24 D CA -0.163 53.785 54.000 -0.087 0.000 0.981 24 D CB -0.215 40.543 40.800 -0.070 0.000 1.041 24 D HN 0.385 nan 8.370 nan 0.000 0.518 25 L N 3.529 124.630 121.223 -0.204 0.000 2.399 25 L HA 0.563 4.900 4.340 -0.005 0.000 0.265 25 L C -1.804 174.962 176.870 -0.173 0.000 1.089 25 L CA -1.784 52.907 54.840 -0.249 0.000 0.802 25 L CB 1.493 43.314 42.059 -0.397 0.000 1.180 25 L HN 0.218 nan 8.230 nan 0.000 0.454 26 P HA 0.294 nan 4.420 nan 0.000 0.283 26 P C -0.874 176.373 177.300 -0.089 0.000 1.278 26 P CA -0.664 62.372 63.100 -0.106 0.000 0.834 26 P CB 1.279 32.929 31.700 -0.084 0.000 1.150 27 L N 0.524 121.707 121.223 -0.066 0.000 2.464 27 L HA 0.225 4.562 4.340 -0.005 0.000 0.264 27 L C 1.615 178.476 176.870 -0.015 0.000 1.199 27 L CA -0.112 54.710 54.840 -0.030 0.000 0.818 27 L CB 0.191 42.240 42.059 -0.016 0.000 1.102 27 L HN 0.517 nan 8.230 nan 0.000 0.473 28 T N -1.553 113.006 114.554 0.008 0.000 2.810 28 T HA 0.387 4.734 4.350 -0.005 0.000 0.277 28 T C 1.092 175.799 174.700 0.012 0.000 0.973 28 T CA -0.186 61.922 62.100 0.012 0.000 0.949 28 T CB 1.337 70.222 68.868 0.029 0.000 1.075 28 T HN 0.615 nan 8.240 nan 0.000 0.537 29 A N 0.076 122.903 122.820 0.012 0.000 1.908 29 A HA -0.075 4.242 4.320 -0.005 0.000 0.218 29 A C 2.248 179.843 177.584 0.017 0.000 1.181 29 A CA 2.045 54.089 52.037 0.011 0.000 0.627 29 A CB -1.228 17.778 19.000 0.010 0.000 0.818 29 A HN 0.953 nan 8.150 nan 0.000 0.445 30 E N 0.104 120.318 120.200 0.024 0.000 2.150 30 E HA -0.022 4.325 4.350 -0.005 0.000 0.193 30 E C 1.943 178.565 176.600 0.036 0.000 0.985 30 E CA 1.408 57.825 56.400 0.029 0.000 0.814 30 E CB -0.801 28.918 29.700 0.032 0.000 0.752 30 E HN 0.399 nan 8.360 nan 0.000 0.466 31 G N 0.425 109.249 108.800 0.041 0.000 2.422 31 G HA2 -0.267 3.689 3.960 -0.005 0.000 0.218 31 G HA3 -0.267 3.689 3.960 -0.005 0.000 0.218 31 G C 1.406 176.333 174.900 0.045 0.000 1.146 31 G CA 0.800 45.932 45.100 0.054 0.000 0.769 31 G HN 0.347 nan 8.290 nan 0.000 0.547 32 E N 0.504 120.720 120.200 0.027 0.000 2.107 32 E HA 0.019 4.366 4.350 -0.005 0.000 0.191 32 E C 2.927 179.541 176.600 0.023 0.000 0.982 32 E CA 0.606 57.017 56.400 0.018 0.000 0.809 32 E CB -0.132 29.571 29.700 0.004 0.000 0.756 32 E HN 0.410 nan 8.360 nan 0.000 0.459 33 A N 1.469 124.303 122.820 0.025 0.000 1.902 33 A HA -0.250 4.067 4.320 -0.005 0.000 0.217 33 A C 2.066 179.671 177.584 0.036 0.000 1.181 33 A CA 1.346 53.398 52.037 0.025 0.000 0.623 33 A CB -0.417 18.597 19.000 0.023 0.000 0.818 33 A HN 0.170 nan 8.150 nan 0.000 0.443 34 Q N -0.588 119.239 119.800 0.044 0.000 2.084 34 Q HA -0.104 4.233 4.340 -0.005 0.000 0.202 34 Q C 2.421 178.463 176.000 0.071 0.000 0.978 34 Q CA 1.397 57.233 55.803 0.056 0.000 0.844 34 Q CB -0.403 28.372 28.738 0.061 0.000 0.898 34 Q HN 0.685 nan 8.270 nan 0.000 0.426 35 A N 1.367 124.229 122.820 0.071 0.000 1.902 35 A HA -0.184 4.133 4.320 -0.005 0.000 0.217 35 A C 1.996 179.626 177.584 0.077 0.000 1.181 35 A CA 1.224 53.312 52.037 0.087 0.000 0.623 35 A CB -0.372 18.663 19.000 0.058 0.000 0.818 35 A HN 0.202 nan 8.150 nan 0.000 0.443 36 R N -0.728 119.800 120.500 0.048 0.000 2.152 36 R HA -0.037 4.300 4.340 -0.005 0.000 0.232 36 R C 2.150 178.477 176.300 0.044 0.000 1.117 36 R CA 1.129 57.251 56.100 0.036 0.000 0.981 36 R CB -0.250 30.061 30.300 0.018 0.000 0.870 36 R HN 0.462 nan 8.270 nan 0.000 0.451 37 R N 0.480 121.011 120.500 0.052 0.000 2.237 37 R HA -0.011 4.326 4.340 -0.005 0.000 0.219 37 R C 1.922 178.264 176.300 0.069 0.000 1.080 37 R CA 0.661 56.791 56.100 0.051 0.000 0.995 37 R CB -0.062 30.267 30.300 0.048 0.000 0.875 37 R HN 0.237 nan 8.270 nan 0.000 0.462 38 L N 0.513 121.796 121.223 0.100 0.000 2.341 38 L HA 0.001 4.338 4.340 -0.005 0.000 0.214 38 L C 1.039 177.994 176.870 0.141 0.000 1.115 38 L CA 0.401 55.325 54.840 0.139 0.000 0.820 38 L CB -0.110 42.077 42.059 0.213 0.000 0.944 38 L HN 0.000 nan 8.230 nan 0.000 0.452 39 K N 0.579 121.039 120.400 0.100 0.000 2.436 39 K HA 0.152 4.469 4.320 -0.005 0.000 0.282 39 K C 1.032 177.641 176.600 0.015 0.000 1.044 39 K CA 0.900 57.216 56.287 0.048 0.000 1.028 39 K CB 0.266 32.767 32.500 0.002 0.000 0.919 39 K HN 0.220 nan 8.250 nan 0.000 0.474 40 G N 2.604 111.398 108.800 -0.011 0.000 2.258 40 G HA2 -0.346 3.611 3.960 -0.005 0.000 0.233 40 G HA3 -0.346 3.611 3.960 -0.005 0.000 0.233 40 G C 0.796 175.688 174.900 -0.012 0.000 1.006 40 G CA 0.350 45.434 45.100 -0.027 0.000 0.620 40 G HN 0.740 nan 8.290 nan 0.000 0.511 41 A N 0.070 122.901 122.820 0.019 0.000 1.984 41 A HA 0.624 4.941 4.320 -0.005 0.000 0.214 41 A C 1.424 178.978 177.584 -0.051 0.000 1.173 41 A CA 1.358 53.404 52.037 0.016 0.000 0.673 41 A CB -0.116 18.919 19.000 0.059 0.000 0.830 41 A HN 0.394 nan 8.150 nan 0.000 0.453 42 M N 1.184 120.769 119.600 -0.026 0.000 2.250 42 M HA 0.291 4.768 4.480 -0.005 0.000 0.344 42 M C -2.349 173.821 176.300 -0.217 0.000 1.150 42 M CA -2.489 52.710 55.300 -0.169 0.000 1.147 42 M CB 0.058 32.719 32.600 0.103 0.000 1.498 42 M HN 0.087 nan 8.290 nan 0.000 0.461 43 P HA 0.133 nan 4.420 nan 0.000 0.274 43 P C -0.480 176.778 177.300 -0.070 0.000 1.231 43 P CA -0.309 62.581 63.100 -0.349 0.000 0.790 43 P CB 0.198 31.555 31.700 -0.572 0.000 0.951 44 S N 1.788 117.464 115.700 -0.040 0.000 4.175 44 S HA 0.272 4.738 4.470 -0.005 0.000 0.193 44 S C 0.475 175.114 174.600 0.066 0.000 1.373 44 S CA -0.528 57.686 58.200 0.022 0.000 0.908 44 S CB -1.258 61.914 63.200 -0.048 0.000 1.547 44 S HN 0.280 nan 8.310 nan 0.000 0.440 45 L N 0.574 121.871 121.223 0.123 0.000 2.331 45 L HA 0.597 4.934 4.340 -0.005 0.000 0.268 45 L C -2.340 174.591 176.870 0.100 0.000 1.015 45 L CA -3.084 51.803 54.840 0.078 0.000 0.807 45 L CB 0.596 42.673 42.059 0.030 0.000 1.293 45 L HN 0.117 nan 8.230 nan 0.000 0.451 46 P HA 0.113 nan 4.420 nan 0.000 0.266 46 P C -1.222 175.953 177.300 -0.208 0.000 1.195 46 P CA 0.004 63.057 63.100 -0.079 0.000 0.768 46 P CB 0.663 32.323 31.700 -0.067 0.000 0.838 47 A N 2.801 125.430 122.820 -0.319 0.000 2.350 47 A HA 0.779 5.096 4.320 -0.005 0.000 0.324 47 A C -1.200 176.065 177.584 -0.531 0.000 1.118 47 A CA -0.358 51.497 52.037 -0.303 0.000 0.783 47 A CB 0.555 19.513 19.000 -0.069 0.000 1.236 47 A HN 0.357 nan 8.150 nan 0.000 0.457 48 F N 0.461 120.535 119.950 0.207 0.000 2.563 48 F HA 0.777 5.301 4.527 -0.004 0.000 0.316 48 F C 0.542 176.490 175.800 0.248 0.000 1.076 48 F CA -0.367 57.801 58.000 0.280 0.000 0.921 48 F CB 2.608 41.837 39.000 0.382 0.000 1.209 48 F HN 0.558 nan 8.300 nan 0.000 0.462 49 S N 0.543 116.473 115.700 0.384 0.000 2.556 49 S HA 0.533 4.999 4.470 -0.005 0.000 0.271 49 S C -0.823 173.870 174.600 0.156 0.000 1.135 49 S CA -0.626 57.726 58.200 0.254 0.000 0.858 49 S CB 1.574 64.879 63.200 0.175 0.000 1.114 49 S HN 0.795 nan 8.310 nan 0.000 0.468 50 S N 1.248 117.020 115.700 0.120 0.000 2.568 50 S HA 0.101 4.568 4.470 -0.005 0.000 0.282 50 S C 0.988 175.619 174.600 0.053 0.000 1.338 50 S CA 0.452 58.713 58.200 0.102 0.000 1.045 50 S CB 0.251 63.626 63.200 0.290 0.000 0.873 50 S HN 0.789 nan 8.310 nan 0.000 0.516 51 D N 3.296 123.689 120.400 -0.013 0.000 2.355 51 D HA -0.012 4.625 4.640 -0.005 0.000 0.218 51 D C 0.623 176.888 176.300 -0.060 0.000 1.004 51 D CA 0.110 54.078 54.000 -0.053 0.000 0.880 51 D CB -0.409 40.331 40.800 -0.101 0.000 0.911 51 D HN 0.469 nan 8.370 nan 0.000 0.528 52 L N 0.875 122.083 121.223 -0.026 0.000 2.456 52 L HA -0.013 4.324 4.340 -0.005 0.000 0.272 52 L C 1.806 178.650 176.870 -0.042 0.000 1.189 52 L CA -0.717 54.105 54.840 -0.029 0.000 0.846 52 L CB 0.821 42.910 42.059 0.050 0.000 1.111 52 L HN -0.068 nan 8.230 nan 0.000 0.475 53 L N 3.978 125.159 121.223 -0.070 0.000 1.997 53 L HA -0.268 4.069 4.340 -0.005 0.000 0.216 53 L C 2.857 179.661 176.870 -0.110 0.000 1.074 53 L CA 2.103 56.892 54.840 -0.086 0.000 0.763 53 L CB -0.583 41.423 42.059 -0.088 0.000 0.890 53 L HN 0.766 nan 8.230 nan 0.000 0.434 54 R N -0.546 119.859 120.500 -0.158 0.000 2.127 54 R HA -0.121 4.216 4.340 -0.005 0.000 0.238 54 R C 1.988 178.157 176.300 -0.218 0.000 1.134 54 R CA 1.467 57.420 56.100 -0.245 0.000 0.975 54 R CB -1.046 28.967 30.300 -0.479 0.000 0.865 54 R HN 0.447 nan 8.270 nan 0.000 0.447 55 A N 2.750 125.458 122.820 -0.187 0.000 1.855 55 A HA -0.121 4.196 4.320 -0.005 0.000 0.213 55 A C 2.297 179.843 177.584 -0.063 0.000 1.195 55 A CA 1.072 53.058 52.037 -0.085 0.000 0.610 55 A CB -0.407 18.535 19.000 -0.097 0.000 0.837 55 A HN 0.520 nan 8.150 nan 0.000 0.444 56 R N -0.861 119.594 120.500 -0.075 0.000 2.189 56 R HA -0.025 4.312 4.340 -0.005 0.000 0.218 56 R C 1.932 178.144 176.300 -0.147 0.000 1.074 56 R CA 1.378 57.410 56.100 -0.113 0.000 0.991 56 R CB -0.317 29.936 30.300 -0.078 0.000 0.883 56 R HN 0.304 nan 8.270 nan 0.000 0.457 57 R N 1.304 121.735 120.500 -0.115 0.000 2.115 57 R HA 0.009 4.345 4.340 -0.005 0.000 0.230 57 R C 1.595 177.827 176.300 -0.114 0.000 1.111 57 R CA 2.120 58.158 56.100 -0.103 0.000 0.976 57 R CB -0.782 29.471 30.300 -0.079 0.000 0.870 57 R HN 0.230 nan 8.270 nan 0.000 0.445 58 T N 0.241 114.731 114.554 -0.106 0.000 2.777 58 T HA -0.041 4.306 4.350 -0.005 0.000 0.266 58 T C 1.751 176.274 174.700 -0.294 0.000 1.040 58 T CA 1.410 63.468 62.100 -0.070 0.000 1.141 58 T CB -0.443 68.478 68.868 0.088 0.000 0.868 58 T HN 0.414 nan 8.240 nan 0.000 0.444 59 A N 1.427 123.847 122.820 -0.668 0.000 1.902 59 A HA -0.165 4.152 4.320 -0.005 0.000 0.217 59 A C 2.216 179.508 177.584 -0.487 0.000 1.181 59 A CA 2.001 53.245 52.037 -1.322 0.000 0.623 59 A CB -0.627 17.671 19.000 -1.170 0.000 0.818 59 A HN 0.640 nan 8.150 nan 0.000 0.443 60 E N -0.090 119.946 120.200 -0.274 0.000 2.051 60 E HA -0.165 4.182 4.350 -0.005 0.000 0.192 60 E C 1.872 178.415 176.600 -0.095 0.000 0.991 60 E CA 1.210 57.526 56.400 -0.140 0.000 0.799 60 E CB -0.238 29.396 29.700 -0.109 0.000 0.748 60 E HN 0.608 nan 8.360 nan 0.000 0.449 61 L N 0.346 121.519 121.223 -0.083 0.000 2.275 61 L HA -0.063 4.273 4.340 -0.005 0.000 0.215 61 L C 2.357 179.224 176.870 -0.006 0.000 1.119 61 L CA 0.721 55.538 54.840 -0.039 0.000 0.790 61 L CB -0.201 41.845 42.059 -0.022 0.000 0.919 61 L HN 0.203 nan 8.230 nan 0.000 0.443 62 A N -0.494 122.339 122.820 0.021 0.000 2.238 62 A HA 0.303 4.620 4.320 -0.005 0.000 0.208 62 A C 1.690 179.327 177.584 0.089 0.000 1.177 62 A CA 0.728 52.857 52.037 0.154 0.000 0.804 62 A CB -0.322 18.903 19.000 0.375 0.000 0.823 62 A HN 0.492 nan 8.150 nan 0.000 0.482 63 G N -2.259 106.517 108.800 -0.039 0.000 2.131 63 G HA2 -0.216 3.741 3.960 -0.005 0.000 0.223 63 G HA3 -0.216 3.741 3.960 -0.005 0.000 0.223 63 G C -0.115 174.565 174.900 -0.368 0.000 0.990 63 G CA 0.120 45.095 45.100 -0.209 0.000 0.671 63 G HN 0.317 nan 8.290 nan 0.000 0.521 64 F N 0.064 119.944 119.950 -0.117 0.000 2.541 64 F HA 0.773 5.298 4.527 -0.003 0.000 0.331 64 F C 0.859 176.577 175.800 -0.137 0.000 1.057 64 F CA -0.559 57.378 58.000 -0.105 0.000 0.975 64 F CB 2.357 41.316 39.000 -0.069 0.000 1.246 64 F HN 0.009 nan 8.300 nan 0.000 0.484 65 S N 3.029 118.794 115.700 0.108 0.000 2.158 65 S HA 0.402 4.869 4.470 -0.005 0.000 0.160 65 S C -2.592 172.022 174.600 0.023 0.000 1.693 65 S CA -1.322 56.889 58.200 0.018 0.000 1.251 65 S CB -0.453 62.742 63.200 -0.009 0.000 1.153 65 S HN 0.339 nan 8.310 nan 0.000 0.439 66 P HA 0.278 nan 4.420 nan 0.000 0.274 66 P C -0.562 176.743 177.300 0.008 0.000 1.237 66 P CA -0.580 62.520 63.100 0.001 0.000 0.793 66 P CB 0.561 32.286 31.700 0.042 0.000 0.977 67 R N 1.728 122.249 120.500 0.035 0.000 2.357 67 R HA 0.380 4.717 4.340 -0.005 0.000 0.296 67 R C -0.319 176.081 176.300 0.167 0.000 1.052 67 R CA -0.545 55.621 56.100 0.110 0.000 0.988 67 R CB 0.098 30.549 30.300 0.252 0.000 1.025 67 R HN 0.442 nan 8.270 nan 0.000 0.469 68 L N 4.964 126.171 121.223 -0.027 0.000 2.326 68 L HA 0.341 4.678 4.340 -0.005 0.000 0.278 68 L C -0.954 175.790 176.870 -0.210 0.000 1.092 68 L CA -0.521 54.297 54.840 -0.037 0.000 0.810 68 L CB 0.744 42.760 42.059 -0.071 0.000 1.153 68 L HN 0.642 nan 8.230 nan 0.000 0.439 69 Y N 2.990 123.299 120.300 0.015 0.000 2.354 69 Y HA 0.282 4.829 4.550 -0.006 0.000 0.330 69 Y C -1.770 174.030 175.900 -0.167 0.000 1.011 69 Y CA -1.630 56.431 58.100 -0.065 0.000 1.099 69 Y CB 1.769 40.157 38.460 -0.120 0.000 1.179 69 Y HN 0.401 nan 8.280 nan 0.000 0.442 70 P HA -0.108 nan 4.420 nan 0.000 0.222 70 P C 0.648 177.870 177.300 -0.130 0.000 1.147 70 P CA 1.219 64.237 63.100 -0.137 0.000 0.790 70 P CB 0.488 32.083 31.700 -0.175 0.000 0.780 71 E N -0.467 119.666 120.200 -0.111 0.000 2.333 71 E HA -0.085 4.262 4.350 -0.005 0.000 0.198 71 E C 1.523 177.945 176.600 -0.297 0.000 1.007 71 E CA 0.707 57.004 56.400 -0.173 0.000 0.845 71 E CB -0.784 28.814 29.700 -0.170 0.000 0.766 71 E HN 0.291 nan 8.360 nan 0.000 0.507 72 L N 0.459 121.473 121.223 -0.349 0.000 2.611 72 L HA 0.133 4.470 4.340 -0.005 0.000 0.229 72 L C 0.619 177.531 176.870 0.071 0.000 1.137 72 L CA -0.187 54.517 54.840 -0.228 0.000 0.901 72 L CB 0.082 41.988 42.059 -0.255 0.000 1.098 72 L HN -0.045 nan 8.230 nan 0.000 0.456 73 R N 0.655 121.176 120.500 0.036 0.000 2.738 73 R HA 0.071 4.407 4.340 -0.005 0.000 0.268 73 R C 0.401 176.767 176.300 0.111 0.000 1.062 73 R CA -0.370 55.732 56.100 0.003 0.000 1.158 73 R CB 0.591 30.775 30.300 -0.194 0.000 1.046 73 R HN -0.067 nan 8.270 nan 0.000 0.493 74 E N 1.506 121.527 120.200 -0.298 0.000 2.410 74 E HA 0.004 4.351 4.350 -0.005 0.000 0.255 74 E C -0.292 176.270 176.600 -0.065 0.000 1.194 74 E CA -0.137 56.183 56.400 -0.133 0.000 0.955 74 E CB 0.457 29.999 29.700 -0.264 0.000 0.988 74 E HN 0.429 nan 8.360 nan 0.000 0.461 75 I N 2.058 122.196 120.570 -0.721 0.000 2.754 75 I HA -0.027 4.140 4.170 -0.005 0.000 0.285 75 I C 0.184 175.813 176.117 -0.814 0.000 1.166 75 I CA 0.007 60.702 61.300 -1.007 0.000 1.417 75 I CB 0.394 37.434 38.000 -1.599 0.000 1.382 75 I HN 0.585 nan 8.210 nan 0.000 0.588 76 H N 7.236 125.725 119.070 -0.969 0.000 2.864 76 H HA 0.118 4.671 4.556 -0.005 0.000 0.281 76 H C -0.095 174.796 175.328 -0.729 0.000 1.093 76 H CA -0.478 54.809 56.048 -1.268 0.000 1.453 76 H CB 0.508 29.192 29.762 -1.796 0.000 1.462 76 H HN 0.632 nan 8.280 nan 0.000 0.480 77 F N 3.896 123.696 119.950 -0.250 0.000 2.802 77 F HA 0.046 4.570 4.527 -0.005 0.000 0.300 77 F C 2.043 177.607 175.800 -0.394 0.000 1.168 77 F CA 0.867 58.747 58.000 -0.200 0.000 1.433 77 F CB -0.318 38.662 39.000 -0.033 0.000 1.115 77 F HN 0.979 nan 8.300 nan 0.000 0.582 78 G N 1.113 109.539 108.800 -0.622 0.000 2.622 78 G HA2 -0.401 3.556 3.960 -0.005 0.000 0.307 78 G HA3 -0.401 3.556 3.960 -0.005 0.000 0.307 78 G C 1.433 176.221 174.900 -0.187 0.000 1.226 78 G CA 0.650 45.397 45.100 -0.588 0.000 0.997 78 G HN 0.554 nan 8.290 nan 0.000 0.551 79 A N -0.545 122.172 122.820 -0.171 0.000 2.125 79 A HA 0.304 4.621 4.320 -0.005 0.000 0.219 79 A C 2.413 179.943 177.584 -0.091 0.000 1.156 79 A CA 1.978 53.957 52.037 -0.096 0.000 0.671 79 A CB -0.331 18.611 19.000 -0.097 0.000 0.794 79 A HN 0.869 nan 8.150 nan 0.000 0.459 80 L N -0.090 121.064 121.223 -0.114 0.000 2.591 80 L HA 0.056 4.393 4.340 -0.005 0.000 0.228 80 L C 0.129 176.950 176.870 -0.081 0.000 1.133 80 L CA -0.275 54.489 54.840 -0.127 0.000 0.880 80 L CB -0.286 41.670 42.059 -0.172 0.000 1.033 80 L HN 0.241 nan 8.230 nan 0.000 0.450 81 E N 1.313 121.544 120.200 0.052 0.000 2.480 81 E HA 0.032 4.379 4.350 -0.005 0.000 0.258 81 E C 1.179 177.802 176.600 0.038 0.000 0.984 81 E CA 1.014 57.509 56.400 0.159 0.000 0.930 81 E CB 0.694 30.562 29.700 0.281 0.000 0.936 81 E HN 0.377 nan 8.360 nan 0.000 0.466 82 G N 2.419 111.141 108.800 -0.130 0.000 2.179 82 G HA2 -0.327 3.630 3.960 -0.005 0.000 0.260 82 G HA3 -0.327 3.630 3.960 -0.005 0.000 0.260 82 G C 0.513 175.060 174.900 -0.588 0.000 0.977 82 G CA 0.227 44.877 45.100 -0.749 0.000 0.641 82 G HN 0.805 nan 8.290 nan 0.000 0.533 83 A N 0.290 122.892 122.820 -0.362 0.000 2.477 83 A HA 0.635 4.952 4.320 -0.005 0.000 0.246 83 A C 0.781 178.197 177.584 -0.281 0.000 1.078 83 A CA -0.045 51.825 52.037 -0.279 0.000 0.770 83 A CB 0.305 19.172 19.000 -0.222 0.000 1.011 83 A HN 0.883 nan 8.150 nan 0.000 0.494 84 L N 3.264 124.357 121.223 -0.216 0.000 2.410 84 L HA -0.039 4.298 4.340 -0.005 0.000 0.273 84 L C 1.464 178.290 176.870 -0.074 0.000 1.152 84 L CA -0.215 54.539 54.840 -0.144 0.000 0.855 84 L CB 0.649 42.641 42.059 -0.111 0.000 1.129 84 L HN 1.056 nan 8.230 nan 0.000 0.463 85 W N 4.109 125.309 121.300 -0.167 0.000 2.335 85 W HA -0.234 4.423 4.660 -0.005 0.000 0.311 85 W C 1.770 178.243 176.519 -0.078 0.000 1.213 85 W CA 2.039 59.308 57.345 -0.126 0.000 1.274 85 W CB 0.111 29.506 29.460 -0.108 0.000 1.148 85 W HN 0.858 nan 8.180 nan 0.000 0.498 86 E N -0.206 120.013 120.200 0.032 0.000 2.108 86 E HA -0.296 4.051 4.350 -0.005 0.000 0.203 86 E C 1.749 178.260 176.600 -0.148 0.000 1.022 86 E CA 2.892 59.272 56.400 -0.033 0.000 0.823 86 E CB -0.396 29.320 29.700 0.026 0.000 0.744 86 E HN 0.256 nan 8.360 nan 0.000 0.456 87 T N -1.119 113.350 114.554 -0.142 0.000 3.163 87 T HA 0.185 4.532 4.350 -0.005 0.000 0.252 87 T C 0.460 175.065 174.700 -0.157 0.000 1.056 87 T CA -0.505 61.517 62.100 -0.131 0.000 0.947 87 T CB 0.083 68.897 68.868 -0.089 0.000 1.016 87 T HN -0.018 nan 8.240 nan 0.000 0.554 88 L N 3.131 124.202 121.223 -0.254 0.000 2.453 88 L HA 0.258 4.595 4.340 -0.005 0.000 0.272 88 L C 0.426 177.204 176.870 -0.153 0.000 1.182 88 L CA -0.141 54.568 54.840 -0.219 0.000 0.858 88 L CB 0.286 42.098 42.059 -0.412 0.000 1.120 88 L HN 0.250 nan 8.230 nan 0.000 0.474 89 D N 6.077 126.476 120.400 -0.002 0.000 2.525 89 D HA -0.054 4.583 4.640 -0.005 0.000 0.235 89 D C -1.713 174.518 176.300 -0.115 0.000 1.137 89 D CA -0.850 53.118 54.000 -0.054 0.000 0.868 89 D CB 1.508 42.266 40.800 -0.071 0.000 1.180 89 D HN 0.424 nan 8.370 nan 0.000 0.465 90 P HA -0.204 nan 4.420 nan 0.000 0.217 90 P C 1.262 178.498 177.300 -0.106 0.000 1.148 90 P CA 1.715 64.743 63.100 -0.119 0.000 0.834 90 P CB 0.007 31.654 31.700 -0.090 0.000 0.783 91 R N -1.995 118.409 120.500 -0.159 0.000 2.092 91 R HA -0.150 4.187 4.340 -0.005 0.000 0.231 91 R C 1.732 177.981 176.300 -0.084 0.000 1.119 91 R CA 1.511 57.511 56.100 -0.166 0.000 0.970 91 R CB -1.512 28.610 30.300 -0.296 0.000 0.864 91 R HN 0.168 nan 8.270 nan 0.000 0.440 92 Y N 1.504 121.807 120.300 0.006 0.000 2.286 92 Y HA 0.083 4.630 4.550 -0.005 0.000 0.293 92 Y C 2.289 178.155 175.900 -0.058 0.000 1.124 92 Y CA 0.554 58.699 58.100 0.074 0.000 1.178 92 Y CB -0.181 38.327 38.460 0.079 0.000 1.010 92 Y HN -0.022 nan 8.280 nan 0.000 0.536 93 K N 0.330 120.685 120.400 -0.074 0.000 2.032 93 K HA -0.258 4.058 4.320 -0.005 0.000 0.209 93 K C 2.101 178.726 176.600 0.041 0.000 1.048 93 K CA 1.824 57.947 56.287 -0.274 0.000 0.927 93 K CB -0.226 32.038 32.500 -0.394 0.000 0.712 93 K HN 0.427 nan 8.250 nan 0.000 0.441 94 E N 0.746 120.972 120.200 0.044 0.000 2.077 94 E HA -0.188 4.159 4.350 -0.005 0.000 0.193 94 E C 1.928 178.604 176.600 0.128 0.000 0.989 94 E CA 1.098 57.552 56.400 0.089 0.000 0.800 94 E CB -0.068 29.663 29.700 0.051 0.000 0.746 94 E HN 0.273 nan 8.360 nan 0.000 0.452 95 A N 1.178 124.082 122.820 0.140 0.000 1.908 95 A HA -0.152 4.165 4.320 -0.005 0.000 0.218 95 A C 2.239 179.886 177.584 0.105 0.000 1.181 95 A CA 1.376 53.512 52.037 0.165 0.000 0.627 95 A CB -0.630 18.555 19.000 0.309 0.000 0.818 95 A HN 0.347 nan 8.150 nan 0.000 0.445 96 L N -0.929 120.344 121.223 0.082 0.000 2.131 96 L HA -0.075 4.262 4.340 -0.005 0.000 0.206 96 L C 2.537 179.568 176.870 0.270 0.000 1.087 96 L CA 0.632 55.524 54.840 0.087 0.000 0.767 96 L CB -0.461 41.687 42.059 0.148 0.000 0.917 96 L HN 0.355 nan 8.230 nan 0.000 0.441 97 L N -0.372 121.036 121.223 0.309 0.000 2.017 97 L HA -0.184 4.153 4.340 -0.005 0.000 0.208 97 L C 2.555 179.548 176.870 0.206 0.000 1.073 97 L CA 1.417 56.410 54.840 0.256 0.000 0.745 97 L CB -0.353 41.860 42.059 0.257 0.000 0.894 97 L HN 0.211 nan 8.230 nan 0.000 0.432 98 R N -1.135 119.485 120.500 0.199 0.000 2.297 98 R HA -0.009 4.328 4.340 -0.005 0.000 0.197 98 R C 0.039 176.511 176.300 0.285 0.000 0.943 98 R CA -0.160 56.054 56.100 0.190 0.000 1.038 98 R CB 0.069 30.456 30.300 0.144 0.000 0.957 98 R HN 0.044 nan 8.270 nan 0.000 0.484 99 F N 2.209 122.206 119.950 0.079 0.000 2.905 99 F HA -0.316 4.208 4.527 -0.005 0.000 0.291 99 F C -0.570 175.293 175.800 0.104 0.000 1.002 99 F CA 1.014 59.063 58.000 0.081 0.000 0.978 99 F CB -1.012 38.041 39.000 0.089 0.000 1.036 99 F HN 0.249 nan 8.300 nan 0.000 0.820 100 Q N 0.258 120.099 119.800 0.067 0.000 2.545 100 Q HA 0.560 4.897 4.340 -0.005 0.000 0.273 100 Q C 0.250 176.297 176.000 0.078 0.000 0.975 100 Q CA -0.805 55.036 55.803 0.063 0.000 0.876 100 Q CB 1.612 30.421 28.738 0.118 0.000 1.472 100 Q HN 1.225 nan 8.270 nan 0.000 0.389 101 G N 1.369 110.206 108.800 0.062 0.000 2.350 101 G HA2 -0.292 3.665 3.960 -0.005 0.000 0.298 101 G HA3 -0.292 3.665 3.960 -0.005 0.000 0.298 101 G C -0.985 173.981 174.900 0.109 0.000 1.037 101 G CA 0.446 45.609 45.100 0.105 0.000 1.074 101 G HN 0.579 nan 8.290 nan 0.000 0.511 102 F N 2.547 122.332 119.950 -0.277 0.000 2.388 102 F HA 0.592 5.116 4.527 -0.005 0.000 0.358 102 F C 0.234 175.760 175.800 -0.458 0.000 1.122 102 F CA -1.677 56.199 58.000 -0.206 0.000 1.056 102 F CB 0.889 39.782 39.000 -0.179 0.000 1.155 102 F HN 0.268 nan 8.300 nan 0.000 0.461 103 H N 6.964 125.812 119.070 -0.370 0.000 2.448 103 H HA 0.241 4.794 4.556 -0.005 0.000 0.237 103 H C -2.525 172.528 175.328 -0.459 0.000 1.391 103 H CA -1.432 54.389 56.048 -0.378 0.000 1.477 103 H CB 0.583 30.258 29.762 -0.145 0.000 1.520 103 H HN 0.434 nan 8.280 nan 0.000 0.502 104 P HA 0.171 nan 4.420 nan 0.000 0.276 104 P C -2.792 174.301 177.300 -0.346 0.000 1.230 104 P CA -1.505 61.212 63.100 -0.639 0.000 0.776 104 P CB 0.955 32.166 31.700 -0.814 0.000 0.888 105 P HA 0.101 nan 4.420 nan 0.000 0.267 105 P C 1.075 178.258 177.300 -0.195 0.000 1.205 105 P CA 1.016 64.028 63.100 -0.146 0.000 0.765 105 P CB 0.025 31.679 31.700 -0.076 0.000 0.828 106 G N 1.881 110.577 108.800 -0.174 0.000 2.155 106 G HA2 -0.129 3.828 3.960 -0.005 0.000 0.257 106 G HA3 -0.129 3.828 3.960 -0.005 0.000 0.257 106 G C 0.518 175.191 174.900 -0.377 0.000 0.983 106 G CA 0.039 45.026 45.100 -0.188 0.000 0.676 106 G HN 0.904 nan 8.290 nan 0.000 0.528 107 G N -1.269 107.245 108.800 -0.477 0.000 3.243 107 G HA2 0.656 4.613 3.960 -0.005 0.000 0.248 107 G HA3 0.656 4.613 3.960 -0.005 0.000 0.248 107 G C -0.834 173.784 174.900 -0.471 0.000 1.267 107 G CA -0.423 44.207 45.100 -0.783 0.000 0.906 107 G HN 0.301 nan 8.290 nan 0.000 0.592 108 E N 0.347 120.263 120.200 -0.473 0.000 2.216 108 E HA 0.424 4.771 4.350 -0.005 0.000 0.279 108 E C 0.091 176.523 176.600 -0.280 0.000 0.997 108 E CA -0.326 55.907 56.400 -0.278 0.000 0.817 108 E CB 1.567 31.135 29.700 -0.220 0.000 1.096 108 E HN 0.512 nan 8.360 nan 0.000 0.393 109 S N 2.564 118.149 115.700 -0.191 0.000 2.603 109 S HA 0.158 4.625 4.470 -0.005 0.000 0.268 109 S C 1.179 175.706 174.600 -0.122 0.000 1.317 109 S CA -0.647 57.396 58.200 -0.261 0.000 1.012 109 S CB 0.782 63.866 63.200 -0.194 0.000 0.926 109 S HN 0.585 nan 8.310 nan 0.000 0.539 110 L N 1.604 122.758 121.223 -0.116 0.000 2.131 110 L HA -0.131 4.206 4.340 -0.005 0.000 0.210 110 L C 2.979 179.849 176.870 0.000 0.000 1.092 110 L CA 1.528 56.337 54.840 -0.052 0.000 0.759 110 L CB -0.707 41.231 42.059 -0.202 0.000 0.903 110 L HN 1.006 nan 8.230 nan 0.000 0.435 111 S N -0.269 115.415 115.700 -0.027 0.000 2.368 111 S HA -0.179 4.288 4.470 -0.005 0.000 0.225 111 S C 2.122 176.745 174.600 0.038 0.000 1.030 111 S CA 0.876 59.094 58.200 0.029 0.000 0.999 111 S CB -0.479 62.753 63.200 0.053 0.000 0.844 111 S HN 0.371 nan 8.310 nan 0.000 0.459 112 A N 1.056 123.900 122.820 0.039 0.000 1.930 112 A HA 0.128 4.445 4.320 -0.005 0.000 0.217 112 A C 1.940 179.566 177.584 0.070 0.000 1.175 112 A CA 1.268 53.336 52.037 0.051 0.000 0.627 112 A CB -1.005 18.023 19.000 0.046 0.000 0.815 112 A HN 0.557 nan 8.150 nan 0.000 0.443 113 F N 0.838 120.732 119.950 -0.094 0.000 2.102 113 F HA -0.184 4.340 4.527 -0.005 0.000 0.298 113 F C 2.366 178.052 175.800 -0.190 0.000 1.105 113 F CA 2.181 60.112 58.000 -0.115 0.000 1.239 113 F CB -0.675 38.242 39.000 -0.138 0.000 0.991 113 F HN 0.313 nan 8.300 nan 0.000 0.474 114 Q N -0.265 119.333 119.800 -0.337 0.000 2.084 114 Q HA -0.257 4.080 4.340 -0.005 0.000 0.202 114 Q C 2.167 177.828 176.000 -0.565 0.000 0.978 114 Q CA 1.928 57.316 55.803 -0.691 0.000 0.844 114 Q CB -0.327 28.279 28.738 -0.221 0.000 0.898 114 Q HN 0.441 nan 8.270 nan 0.000 0.426 115 E N 0.970 121.076 120.200 -0.155 0.000 2.058 115 E HA -0.240 4.107 4.350 -0.005 0.000 0.194 115 E C 1.843 178.412 176.600 -0.052 0.000 0.997 115 E CA 1.564 57.959 56.400 -0.009 0.000 0.801 115 E CB -0.056 29.670 29.700 0.043 0.000 0.746 115 E HN 0.222 nan 8.360 nan 0.000 0.450 116 R N -0.378 120.060 120.500 -0.103 0.000 2.080 116 R HA -0.125 4.212 4.340 -0.005 0.000 0.236 116 R C 2.178 178.398 176.300 -0.134 0.000 1.137 116 R CA 1.838 57.898 56.100 -0.067 0.000 0.943 116 R CB -0.506 29.784 30.300 -0.015 0.000 0.846 116 R HN 0.160 nan 8.270 nan 0.000 0.431 117 V N 0.653 120.334 119.914 -0.389 0.000 2.261 117 V HA -0.211 3.906 4.120 -0.005 0.000 0.246 117 V C 2.150 178.138 176.094 -0.177 0.000 1.047 117 V CA 1.781 63.826 62.300 -0.425 0.000 1.015 117 V CB -0.612 30.698 31.823 -0.854 0.000 0.642 117 V HN 0.254 nan 8.190 nan 0.000 0.446 118 F N 0.260 120.161 119.950 -0.081 0.000 2.234 118 F HA -0.026 4.498 4.527 -0.006 0.000 0.299 118 F C 2.502 178.330 175.800 0.046 0.000 1.087 118 F CA 0.921 58.929 58.000 0.013 0.000 1.340 118 F CB -0.912 38.170 39.000 0.137 0.000 1.031 118 F HN 0.017 nan 8.300 nan 0.000 0.500 119 R N -0.842 119.770 120.500 0.187 0.000 2.092 119 R HA -0.163 4.174 4.340 -0.005 0.000 0.231 119 R C 2.253 178.584 176.300 0.052 0.000 1.119 119 R CA 1.228 57.397 56.100 0.115 0.000 0.970 119 R CB -0.613 29.738 30.300 0.086 0.000 0.864 119 R HN 0.272 nan 8.270 nan 0.000 0.440 120 F N 1.227 121.124 119.950 -0.089 0.000 2.146 120 F HA -0.143 4.381 4.527 -0.006 0.000 0.298 120 F C 1.755 177.436 175.800 -0.198 0.000 1.096 120 F CA 1.365 59.254 58.000 -0.184 0.000 1.275 120 F CB -0.162 38.704 39.000 -0.224 0.000 1.008 120 F HN -0.077 nan 8.300 nan 0.000 0.480 121 L N 0.157 121.313 121.223 -0.111 0.000 2.083 121 L HA -0.211 4.125 4.340 -0.005 0.000 0.209 121 L C 2.466 179.249 176.870 -0.146 0.000 1.083 121 L CA 1.859 56.552 54.840 -0.244 0.000 0.752 121 L CB -0.924 40.883 42.059 -0.420 0.000 0.899 121 L HN 0.279 nan 8.230 nan 0.000 0.433 122 E N 0.597 120.794 120.200 -0.006 0.000 2.204 122 E HA -0.177 4.170 4.350 -0.005 0.000 0.195 122 E C 2.064 178.608 176.600 -0.092 0.000 0.990 122 E CA 1.046 57.469 56.400 0.038 0.000 0.821 122 E CB -0.053 29.692 29.700 0.074 0.000 0.750 122 E HN 0.463 nan 8.360 nan 0.000 0.477 123 G N 0.699 109.356 108.800 -0.238 0.000 2.650 123 G HA2 0.006 3.962 3.960 -0.005 0.000 0.214 123 G HA3 0.006 3.962 3.960 -0.005 0.000 0.214 123 G C 0.605 175.292 174.900 -0.355 0.000 1.136 123 G CA -0.266 44.656 45.100 -0.296 0.000 0.789 123 G HN 0.092 nan 8.290 nan 0.000 0.536 124 L N 1.074 122.060 121.223 -0.395 0.000 2.361 124 L HA 0.230 4.567 4.340 -0.005 0.000 0.278 124 L C 0.895 177.690 176.870 -0.126 0.000 1.113 124 L CA -0.448 54.200 54.840 -0.320 0.000 0.849 124 L CB 1.160 43.040 42.059 -0.300 0.000 1.155 124 L HN -0.071 nan 8.230 nan 0.000 0.452 125 K N 2.780 123.135 120.400 -0.075 0.000 2.372 125 K HA 0.448 4.764 4.320 -0.005 0.000 0.200 125 K C -0.062 176.554 176.600 0.025 0.000 1.022 125 K CA 0.053 56.329 56.287 -0.017 0.000 1.125 125 K CB 0.934 33.426 32.500 -0.013 0.000 0.855 125 K HN 0.642 nan 8.250 nan 0.000 0.524 126 A N 1.182 124.032 122.820 0.050 0.000 2.601 126 A HA 0.572 4.889 4.320 -0.005 0.000 0.291 126 A C -2.952 174.698 177.584 0.110 0.000 1.075 126 A CA -1.266 50.818 52.037 0.079 0.000 0.671 126 A CB 0.910 19.963 19.000 0.088 0.000 1.277 126 A HN -0.154 nan 8.150 nan 0.000 0.417 127 P HA 0.430 nan 4.420 nan 0.000 0.266 127 P C -0.290 177.113 177.300 0.172 0.000 1.195 127 P CA 0.725 63.917 63.100 0.154 0.000 0.768 127 P CB 0.883 32.678 31.700 0.158 0.000 0.838 128 A N 2.165 125.107 122.820 0.204 0.000 2.609 128 A HA 0.610 4.927 4.320 -0.005 0.000 0.291 128 A C -1.376 176.305 177.584 0.161 0.000 1.096 128 A CA -0.532 51.624 52.037 0.198 0.000 0.684 128 A CB 1.108 20.330 19.000 0.369 0.000 1.282 128 A HN 0.265 nan 8.150 nan 0.000 0.412 129 V N 1.226 121.150 119.914 0.017 0.000 2.398 129 V HA 0.486 4.603 4.120 -0.005 0.000 0.286 129 V C -0.579 175.424 176.094 -0.152 0.000 1.026 129 V CA -0.228 61.976 62.300 -0.159 0.000 0.868 129 V CB 1.086 32.599 31.823 -0.517 0.000 0.982 129 V HN 0.629 nan 8.190 nan 0.000 0.443 130 L N 5.278 126.399 121.223 -0.170 0.000 2.316 130 L HA 0.545 4.882 4.340 -0.005 0.000 0.280 130 L C -0.953 175.761 176.870 -0.259 0.000 1.006 130 L CA -0.273 54.535 54.840 -0.053 0.000 0.836 130 L CB 1.237 43.336 42.059 0.066 0.000 1.221 130 L HN 0.449 nan 8.230 nan 0.000 0.418 131 F N 2.081 122.022 119.950 -0.015 0.000 2.413 131 F HA 0.442 4.966 4.527 -0.006 0.000 0.359 131 F C 0.841 176.619 175.800 -0.036 0.000 1.122 131 F CA 0.236 58.211 58.000 -0.042 0.000 1.160 131 F CB 1.451 40.416 39.000 -0.059 0.000 1.146 131 F HN 0.473 nan 8.300 nan 0.000 0.514 132 T N 2.086 116.662 114.554 0.036 0.000 2.565 132 T HA 0.435 4.782 4.350 -0.005 0.000 0.253 132 T C -1.011 173.590 174.700 -0.166 0.000 0.868 132 T CA -0.475 61.625 62.100 0.000 0.000 1.213 132 T CB 0.722 69.633 68.868 0.073 0.000 1.518 132 T HN 0.504 nan 8.240 nan 0.000 0.474 133 H N -1.195 117.953 119.070 0.130 0.000 2.834 133 H HA 0.397 4.950 4.556 -0.005 0.000 0.369 133 H C 1.279 176.619 175.328 0.021 0.000 1.174 133 H CA -0.230 55.868 56.048 0.085 0.000 1.165 133 H CB 1.582 31.486 29.762 0.236 0.000 1.820 133 H HN 0.826 nan 8.280 nan 0.000 0.558 134 G N 0.450 109.298 108.800 0.080 0.000 2.469 134 G HA2 -0.292 3.665 3.960 -0.005 0.000 0.219 134 G HA3 -0.292 3.665 3.960 -0.005 0.000 0.219 134 G C 1.604 176.584 174.900 0.132 0.000 1.150 134 G CA 0.960 46.092 45.100 0.053 0.000 0.763 134 G HN 0.675 nan 8.290 nan 0.000 0.561 135 G N 0.060 108.996 108.800 0.227 0.000 2.422 135 G HA2 -0.089 3.867 3.960 -0.005 0.000 0.218 135 G HA3 -0.089 3.867 3.960 -0.005 0.000 0.218 135 G C 1.747 176.956 174.900 0.516 0.000 1.146 135 G CA 1.170 46.468 45.100 0.330 0.000 0.769 135 G HN 0.355 nan 8.290 nan 0.000 0.547 136 V N 0.437 120.622 119.914 0.452 0.000 2.379 136 V HA -0.128 3.989 4.120 -0.005 0.000 0.245 136 V C 2.992 179.139 176.094 0.089 0.000 1.044 136 V CA 1.289 63.740 62.300 0.251 0.000 1.036 136 V CB -0.226 31.703 31.823 0.176 0.000 0.664 136 V HN 0.240 nan 8.190 nan 0.000 0.453 137 V N 0.071 120.026 119.914 0.069 0.000 2.343 137 V HA -0.269 3.848 4.120 -0.005 0.000 0.247 137 V C 2.556 178.639 176.094 -0.019 0.000 1.051 137 V CA 2.375 64.675 62.300 0.000 0.000 1.036 137 V CB -0.791 31.020 31.823 -0.020 0.000 0.654 137 V HN 0.477 nan 8.190 nan 0.000 0.451 138 R N 0.096 120.579 120.500 -0.030 0.000 2.081 138 R HA -0.153 4.184 4.340 -0.005 0.000 0.235 138 R C 2.335 178.487 176.300 -0.248 0.000 1.131 138 R CA 1.576 57.566 56.100 -0.183 0.000 0.960 138 R CB -0.439 29.694 30.300 -0.279 0.000 0.856 138 R HN 0.494 nan 8.270 nan 0.000 0.436 139 A N 0.130 122.930 122.820 -0.034 0.000 1.908 139 A HA -0.123 4.194 4.320 -0.005 0.000 0.218 139 A C 2.232 179.979 177.584 0.271 0.000 1.181 139 A CA 1.668 53.811 52.037 0.177 0.000 0.627 139 A CB -0.518 18.586 19.000 0.174 0.000 0.818 139 A HN 0.231 nan 8.150 nan 0.000 0.445 140 V N -0.000 120.014 119.914 0.168 0.000 2.307 140 V HA -0.222 3.895 4.120 -0.005 0.000 0.245 140 V C 2.567 178.775 176.094 0.191 0.000 1.045 140 V CA 1.849 64.265 62.300 0.192 0.000 1.024 140 V CB -0.740 31.063 31.823 -0.033 0.000 0.651 140 V HN 0.564 nan 8.190 nan 0.000 0.449 141 L N -0.506 120.755 121.223 0.063 0.000 2.046 141 L HA -0.179 4.158 4.340 -0.005 0.000 0.208 141 L C 2.778 179.662 176.870 0.023 0.000 1.077 141 L CA 1.697 56.553 54.840 0.026 0.000 0.747 141 L CB -0.592 41.446 42.059 -0.034 0.000 0.896 141 L HN 0.241 nan 8.230 nan 0.000 0.432 142 R N -0.156 120.336 120.500 -0.013 0.000 2.115 142 R HA -0.076 4.260 4.340 -0.005 0.000 0.230 142 R C 2.328 178.676 176.300 0.081 0.000 1.111 142 R CA 1.108 57.204 56.100 -0.006 0.000 0.976 142 R CB -0.371 29.867 30.300 -0.103 0.000 0.870 142 R HN 0.329 nan 8.270 nan 0.000 0.445 143 A N 0.836 123.751 122.820 0.159 0.000 2.066 143 A HA -0.025 4.292 4.320 -0.005 0.000 0.218 143 A C 1.738 179.343 177.584 0.035 0.000 1.157 143 A CA 0.842 52.957 52.037 0.130 0.000 0.670 143 A CB -0.122 18.985 19.000 0.179 0.000 0.804 143 A HN 0.180 nan 8.150 nan 0.000 0.453 144 L N -0.950 120.311 121.223 0.064 0.000 2.685 144 L HA 0.259 4.596 4.340 -0.005 0.000 0.233 144 L C 1.421 178.286 176.870 -0.009 0.000 1.173 144 L CA 0.373 55.217 54.840 0.006 0.000 0.961 144 L CB -0.181 41.905 42.059 0.046 0.000 1.217 144 L HN 0.515 nan 8.230 nan 0.000 0.478 145 G N 0.400 109.200 108.800 0.001 0.000 2.160 145 G HA2 -0.252 3.705 3.960 -0.005 0.000 0.251 145 G HA3 -0.252 3.705 3.960 -0.005 0.000 0.251 145 G C 0.011 174.907 174.900 -0.008 0.000 1.008 145 G CA 0.115 45.213 45.100 -0.004 0.000 0.724 145 G HN 0.495 nan 8.290 nan 0.000 0.514 146 E N -0.423 119.771 120.200 -0.010 0.000 2.312 146 E HA 0.396 4.743 4.350 -0.005 0.000 0.267 146 E C -0.927 175.651 176.600 -0.037 0.000 0.894 146 E CA -1.063 55.324 56.400 -0.021 0.000 0.773 146 E CB 1.417 31.103 29.700 -0.023 0.000 1.241 146 E HN 0.136 nan 8.360 nan 0.000 0.432 147 D N 0.683 121.059 120.400 -0.040 0.000 2.434 147 D HA 0.043 4.680 4.640 -0.005 0.000 0.252 147 D C 0.422 176.676 176.300 -0.076 0.000 1.185 147 D CA 0.318 54.283 54.000 -0.058 0.000 0.886 147 D CB 0.704 41.477 40.800 -0.044 0.000 1.148 147 D HN 0.557 nan 8.370 nan 0.000 0.483 148 G N 3.892 112.620 108.800 -0.120 0.000 3.562 148 G HA2 0.219 4.176 3.960 -0.005 0.000 0.279 148 G HA3 0.219 4.176 3.960 -0.005 0.000 0.279 148 G C 0.139 174.973 174.900 -0.110 0.000 1.314 148 G CA -0.361 44.664 45.100 -0.126 0.000 1.189 148 G HN 0.486 nan 8.290 nan 0.000 0.562 149 L N 1.642 122.812 121.223 -0.088 0.000 2.264 149 L HA 0.501 4.838 4.340 -0.005 0.000 0.287 149 L C -0.170 176.664 176.870 -0.060 0.000 1.039 149 L CA -0.898 53.896 54.840 -0.078 0.000 0.829 149 L CB 1.612 43.623 42.059 -0.079 0.000 1.211 149 L HN 0.043 nan 8.230 nan 0.000 0.427 150 V N 1.921 121.802 119.914 -0.056 0.000 2.735 150 V HA 0.705 4.822 4.120 -0.005 0.000 0.310 150 V C -2.520 173.549 176.094 -0.042 0.000 1.061 150 V CA -2.422 59.851 62.300 -0.044 0.000 0.913 150 V CB 1.614 33.412 31.823 -0.042 0.000 1.005 150 V HN 0.401 nan 8.190 nan 0.000 0.428 151 P HA 0.314 nan 4.420 nan 0.000 0.268 151 P C -2.778 174.508 177.300 -0.022 0.000 1.208 151 P CA -1.166 61.921 63.100 -0.021 0.000 0.777 151 P CB -0.504 31.192 31.700 -0.008 0.000 0.875 152 P HA 0.070 nan 4.420 nan 0.000 0.266 152 P C 0.946 178.254 177.300 0.015 0.000 1.195 152 P CA 1.229 64.320 63.100 -0.016 0.000 0.768 152 P CB 0.040 31.753 31.700 0.022 0.000 0.838 153 G N 1.349 110.164 108.800 0.024 0.000 2.155 153 G HA2 -0.215 3.742 3.960 -0.005 0.000 0.257 153 G HA3 -0.215 3.742 3.960 -0.005 0.000 0.257 153 G C 0.300 175.232 174.900 0.054 0.000 0.983 153 G CA 0.396 45.533 45.100 0.062 0.000 0.676 153 G HN 0.793 nan 8.290 nan 0.000 0.528 154 S N -0.940 114.776 115.700 0.026 0.000 2.747 154 S HA 0.976 5.443 4.470 -0.005 0.000 0.300 154 S C 0.038 174.652 174.600 0.022 0.000 1.121 154 S CA 0.386 58.604 58.200 0.029 0.000 0.995 154 S CB 2.681 65.888 63.200 0.012 0.000 1.113 154 S HN 1.961 nan 8.310 nan 0.000 0.547 155 A N -0.188 122.655 122.820 0.039 0.000 2.527 155 A HA 0.885 5.202 4.320 -0.005 0.000 0.293 155 A C -1.147 176.444 177.584 0.012 0.000 1.117 155 A CA -0.843 51.218 52.037 0.040 0.000 0.723 155 A CB 1.644 20.720 19.000 0.126 0.000 1.313 155 A HN 1.549 nan 8.150 nan 0.000 0.411 156 V N -0.164 119.725 119.914 -0.041 0.000 2.888 156 V HA 0.789 4.906 4.120 -0.005 0.000 0.309 156 V C -0.453 175.463 176.094 -0.297 0.000 1.114 156 V CA 0.124 62.340 62.300 -0.140 0.000 0.940 156 V CB 1.805 33.563 31.823 -0.108 0.000 1.021 156 V HN 1.924 nan 8.190 nan 0.000 0.426 157 A N 5.468 127.959 122.820 -0.548 0.000 2.330 157 A HA 0.935 5.252 4.320 -0.005 0.000 0.327 157 A C -0.660 176.653 177.584 -0.451 0.000 1.155 157 A CA -0.112 51.410 52.037 -0.857 0.000 0.803 157 A CB 1.640 19.579 19.000 -1.769 0.000 1.208 157 A HN 1.920 nan 8.150 nan 0.000 0.477 158 V N -0.637 119.095 119.914 -0.305 0.000 3.040 158 V HA 0.716 4.833 4.120 -0.005 0.000 0.312 158 V C -0.987 175.082 176.094 -0.041 0.000 1.115 158 V CA -0.842 61.391 62.300 -0.112 0.000 0.998 158 V CB 2.105 33.942 31.823 0.024 0.000 1.042 158 V HN 0.759 nan 8.190 nan 0.000 0.433 159 D N 3.464 123.863 120.400 -0.003 0.000 2.500 159 D HA 0.162 4.799 4.640 -0.005 0.000 0.219 159 D C -0.389 175.960 176.300 0.081 0.000 1.137 159 D CA -0.404 53.614 54.000 0.030 0.000 0.946 159 D CB 0.348 41.138 40.800 -0.016 0.000 1.022 159 D HN 0.755 nan 8.370 nan 0.000 0.518 160 W N 5.783 127.043 121.300 -0.065 0.000 2.238 160 W HA 0.258 4.915 4.660 -0.006 0.000 0.321 160 W C -2.123 174.356 176.519 -0.067 0.000 1.293 160 W CA -1.769 55.536 57.345 -0.067 0.000 1.204 160 W CB 1.533 30.963 29.460 -0.049 0.000 1.167 160 W HN 0.348 nan 8.180 nan 0.000 0.553 161 P HA 0.267 nan 4.420 nan 0.000 0.240 161 P C 0.101 176.988 177.300 -0.689 0.000 1.854 161 P CA -0.017 62.216 63.100 -1.445 0.000 1.081 161 P CB 0.383 31.022 31.700 -1.769 0.000 1.646 162 R N 0.770 121.058 120.500 -0.353 0.000 2.140 162 R HA 0.228 4.565 4.340 -0.005 0.000 0.200 162 R C 0.868 177.082 176.300 -0.144 0.000 1.069 162 R CA 0.525 56.491 56.100 -0.223 0.000 1.088 162 R CB 0.319 30.527 30.300 -0.153 0.000 1.012 162 R HN 0.273 nan 8.270 nan 0.000 0.500 163 R N -1.021 119.427 120.500 -0.088 0.000 2.728 163 R HA 0.349 4.686 4.340 -0.005 0.000 0.274 163 R C -1.396 174.885 176.300 -0.032 0.000 1.030 163 R CA -0.857 55.210 56.100 -0.056 0.000 0.876 163 R CB 1.045 31.310 30.300 -0.058 0.000 1.259 163 R HN -0.209 nan 8.270 nan 0.000 0.468 164 V N 2.465 122.357 119.914 -0.037 0.000 2.607 164 V HA 0.204 4.321 4.120 -0.005 0.000 0.289 164 V C 0.947 176.991 176.094 -0.083 0.000 1.053 164 V CA -0.371 61.895 62.300 -0.056 0.000 0.996 164 V CB 1.233 33.026 31.823 -0.051 0.000 0.995 164 V HN 0.665 nan 8.190 nan 0.000 0.476 165 L N 4.278 125.421 121.223 -0.134 0.000 2.349 165 L HA 0.417 4.753 4.340 -0.005 0.000 0.200 165 L C 0.306 177.088 176.870 -0.146 0.000 1.064 165 L CA 0.709 55.463 54.840 -0.143 0.000 0.821 165 L CB 0.642 42.584 42.059 -0.194 0.000 1.027 165 L HN 0.491 nan 8.230 nan 0.000 0.476 166 V N -0.099 119.691 119.914 -0.206 0.000 3.098 166 V HA 0.409 4.525 4.120 -0.005 0.000 0.294 166 V C -1.574 174.426 176.094 -0.157 0.000 1.351 166 V CA -0.605 61.602 62.300 -0.157 0.000 0.999 166 V CB 2.483 34.222 31.823 -0.139 0.000 1.104 166 V HN 0.154 nan 8.190 nan 0.000 0.438 167 R N 4.546 124.997 120.500 -0.082 0.000 2.310 167 R HA 0.614 4.951 4.340 -0.005 0.000 0.324 167 R C -1.369 174.923 176.300 -0.013 0.000 0.955 167 R CA -0.710 55.356 56.100 -0.056 0.000 0.830 167 R CB 1.836 32.110 30.300 -0.044 0.000 1.154 167 R HN 0.533 nan 8.270 nan 0.000 0.458 168 L N 2.478 123.712 121.223 0.018 0.000 2.307 168 L HA 0.705 5.042 4.340 -0.005 0.000 0.284 168 L C -1.021 175.880 176.870 0.052 0.000 1.023 168 L CA -0.257 54.620 54.840 0.062 0.000 0.810 168 L CB 1.738 43.882 42.059 0.143 0.000 1.231 168 L HN 0.766 nan 8.230 nan 0.000 0.423 169 A N 5.966 128.813 122.820 0.045 0.000 2.422 169 A HA 0.793 5.110 4.320 -0.005 0.000 0.302 169 A C -1.553 176.055 177.584 0.040 0.000 1.041 169 A CA -0.531 51.528 52.037 0.036 0.000 0.708 169 A CB 1.079 20.092 19.000 0.021 0.000 1.257 169 A HN 0.697 nan 8.150 nan 0.000 0.414 170 L N 1.500 122.748 121.223 0.041 0.000 2.323 170 L HA 0.604 4.941 4.340 -0.005 0.000 0.265 170 L C -0.751 176.138 176.870 0.032 0.000 1.012 170 L CA -0.959 53.904 54.840 0.039 0.000 0.820 170 L CB 2.231 44.318 42.059 0.048 0.000 1.334 170 L HN 0.680 nan 8.230 nan 0.000 0.427 171 D N 0.000 120.417 120.400 0.028 0.000 6.856 171 D HA 0.000 4.637 4.640 -0.005 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