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 3i3m_1_A DATA FIRST_RESID 15 DATA SEQUENCE LAAGAVILRR FAFNAAEQLI RDINDVASQS PFRQMVTPGG YTMSVAMTNC DATA SEQUENCE GHLGWTTHRQ GYLYSPIDPQ TNKPWPAMPQ SFHNLCQRAA TAAGYPDFQP DATA SEQUENCE DACLINRYAP GAKLSLHQDK DEPDLRAPIV SVSLGLPAIF QFGGLKRNDP DATA SEQUENCE LKRLLLEHGD VVVWGGESRL FYHGIQPLKA GFHPLTIDCR YNLTFRQAGK 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 15 L HA 0.000 nan 4.340 nan 0.000 0.249 15 L C 0.000 176.944 176.870 0.123 0.000 1.165 15 L CA 0.000 54.846 54.840 0.010 0.000 0.813 15 L CB 0.000 41.975 42.059 -0.140 0.000 0.961 16 A N -0.073 122.833 122.820 0.142 0.000 2.483 16 A HA 0.812 5.064 4.320 -0.114 0.000 0.294 16 A C -1.053 176.616 177.584 0.142 0.000 1.077 16 A CA -0.232 51.943 52.037 0.229 0.000 0.633 16 A CB -0.269 19.022 19.000 0.485 0.000 1.318 16 A HN 1.070 nan 8.150 nan 0.000 0.455 17 A N -0.256 122.643 122.820 0.132 0.000 2.515 17 A HA 0.514 4.765 4.320 -0.114 0.000 0.263 17 A C 1.636 179.239 177.584 0.032 0.000 1.096 17 A CA 1.256 53.332 52.037 0.065 0.000 0.769 17 A CB -1.240 17.799 19.000 0.065 0.000 1.040 17 A HN 2.852 nan 8.150 nan 0.000 0.505 18 G N 0.877 109.705 108.800 0.047 0.000 2.159 18 G HA2 0.180 4.071 3.960 -0.114 0.000 0.256 18 G HA3 0.180 4.071 3.960 -0.114 0.000 0.256 18 G C 0.350 175.350 174.900 0.166 0.000 0.977 18 G CA 0.508 45.669 45.100 0.101 0.000 0.652 18 G HN 2.266 nan 8.290 nan 0.000 0.531 19 A N -1.316 121.571 122.820 0.112 0.000 2.401 19 A HA 1.022 5.274 4.320 -0.114 0.000 0.310 19 A C -0.472 177.125 177.584 0.022 0.000 1.075 19 A CA -0.064 52.031 52.037 0.096 0.000 0.746 19 A CB 2.729 21.783 19.000 0.090 0.000 1.277 19 A HN 1.775 nan 8.150 nan 0.000 0.425 20 V N 2.172 122.076 119.914 -0.016 0.000 3.204 20 V HA 0.593 4.645 4.120 -0.114 0.000 0.298 20 V C -1.755 174.290 176.094 -0.081 0.000 1.328 20 V CA -0.608 61.664 62.300 -0.046 0.000 1.035 20 V CB 2.105 33.908 31.823 -0.034 0.000 1.095 20 V HN 0.804 nan 8.190 nan 0.000 0.442 21 I N 5.618 126.142 120.570 -0.077 0.000 2.382 21 I HA 0.421 4.522 4.170 -0.114 0.000 0.286 21 I C -0.637 175.444 176.117 -0.061 0.000 1.002 21 I CA -0.483 60.767 61.300 -0.084 0.000 1.135 21 I CB 1.634 39.591 38.000 -0.072 0.000 1.288 21 I HN 0.393 nan 8.210 nan 0.000 0.448 22 L N 7.181 128.355 121.223 -0.082 0.000 2.352 22 L HA 0.415 4.687 4.340 -0.114 0.000 0.272 22 L C 0.395 177.297 176.870 0.054 0.000 1.109 22 L CA -0.475 54.349 54.840 -0.027 0.000 0.952 22 L CB -0.234 41.710 42.059 -0.191 0.000 1.314 22 L HN 0.498 nan 8.230 nan 0.000 0.427 23 R N 3.770 124.298 120.500 0.047 0.000 2.489 23 R HA 0.159 4.430 4.340 -0.114 0.000 0.287 23 R C 0.352 176.701 176.300 0.083 0.000 1.053 23 R CA -0.442 55.686 56.100 0.047 0.000 1.036 23 R CB 0.344 30.658 30.300 0.023 0.000 0.966 23 R HN 0.440 nan 8.270 nan 0.000 0.432 24 R N 1.280 121.833 120.500 0.089 0.000 4.000 24 R HA -0.267 4.004 4.340 -0.114 0.000 0.362 24 R C 0.824 177.215 176.300 0.151 0.000 1.183 24 R CA 1.130 57.297 56.100 0.111 0.000 1.011 24 R CB -2.529 27.781 30.300 0.017 0.000 1.501 24 R HN 0.725 nan 8.270 nan 0.000 0.553 25 F N 1.053 121.008 119.950 0.010 0.000 2.120 25 F HA -0.163 4.293 4.527 -0.118 0.000 0.300 25 F C 2.088 177.896 175.800 0.013 0.000 1.095 25 F CA 2.337 60.339 58.000 0.003 0.000 1.249 25 F CB 0.009 38.994 39.000 -0.025 0.000 0.995 25 F HN 0.213 nan 8.300 nan 0.000 0.480 26 A N -1.200 121.727 122.820 0.178 0.000 2.379 26 A HA 0.083 4.334 4.320 -0.114 0.000 0.236 26 A C 1.542 179.113 177.584 -0.022 0.000 1.272 26 A CA -0.290 51.778 52.037 0.051 0.000 0.886 26 A CB -1.458 17.566 19.000 0.041 0.000 0.962 26 A HN 0.499 nan 8.150 nan 0.000 0.504 27 F N 1.466 121.357 119.950 -0.098 0.000 2.065 27 F HA -0.261 4.194 4.527 -0.119 0.000 0.298 27 F C 1.895 177.684 175.800 -0.020 0.000 1.112 27 F CA 2.468 60.430 58.000 -0.064 0.000 1.212 27 F CB -0.354 38.641 39.000 -0.008 0.000 0.975 27 F HN 0.408 nan 8.300 nan 0.000 0.476 28 N N -0.392 118.342 118.700 0.057 0.000 2.223 28 N HA -0.120 4.552 4.740 -0.114 0.000 0.185 28 N C 1.633 177.094 175.510 -0.083 0.000 1.016 28 N CA 0.743 53.784 53.050 -0.016 0.000 0.863 28 N CB -0.268 38.235 38.487 0.027 0.000 0.983 28 N HN 0.364 nan 8.380 nan 0.000 0.429 29 A N 0.649 123.420 122.820 -0.081 0.000 2.195 29 A HA 0.370 4.622 4.320 -0.114 0.000 0.210 29 A C 2.179 179.724 177.584 -0.064 0.000 1.165 29 A CA 0.545 52.549 52.037 -0.055 0.000 0.806 29 A CB -0.193 18.788 19.000 -0.032 0.000 0.847 29 A HN 0.270 nan 8.150 nan 0.000 0.482 30 A N 0.544 123.286 122.820 -0.129 0.000 1.903 30 A HA -0.288 3.963 4.320 -0.114 0.000 0.219 30 A C 1.975 179.551 177.584 -0.013 0.000 1.191 30 A CA 2.023 53.994 52.037 -0.109 0.000 0.638 30 A CB -0.613 18.270 19.000 -0.195 0.000 0.823 30 A HN 0.643 nan 8.150 nan 0.000 0.451 31 E N -1.214 118.972 120.200 -0.022 0.000 2.058 31 E HA -0.307 3.975 4.350 -0.114 0.000 0.194 31 E C 2.244 178.864 176.600 0.032 0.000 0.997 31 E CA 1.615 58.023 56.400 0.014 0.000 0.801 31 E CB -0.131 29.566 29.700 -0.005 0.000 0.746 31 E HN 0.634 nan 8.360 nan 0.000 0.450 32 Q N 0.645 120.462 119.800 0.028 0.000 2.084 32 Q HA -0.115 4.156 4.340 -0.114 0.000 0.202 32 Q C 2.146 178.208 176.000 0.102 0.000 0.978 32 Q CA 1.383 57.220 55.803 0.056 0.000 0.844 32 Q CB -0.277 28.492 28.738 0.052 0.000 0.898 32 Q HN 0.378 nan 8.270 nan 0.000 0.426 33 L N -0.363 120.917 121.223 0.096 0.000 2.042 33 L HA -0.178 4.094 4.340 -0.114 0.000 0.210 33 L C 2.333 179.297 176.870 0.156 0.000 1.076 33 L CA 1.191 56.122 54.840 0.152 0.000 0.749 33 L CB -0.473 41.576 42.059 -0.018 0.000 0.893 33 L HN 0.285 nan 8.230 nan 0.000 0.432 34 I N -0.714 119.897 120.570 0.068 0.000 2.315 34 I HA -0.246 3.856 4.170 -0.114 0.000 0.248 34 I C 2.712 178.858 176.117 0.048 0.000 1.117 34 I CA 1.044 62.361 61.300 0.029 0.000 1.404 34 I CB -0.289 37.750 38.000 0.065 0.000 1.071 34 I HN 0.193 nan 8.210 nan 0.000 0.419 35 R N 0.638 121.179 120.500 0.068 0.000 2.081 35 R HA -0.155 4.117 4.340 -0.114 0.000 0.235 35 R C 1.752 178.083 176.300 0.052 0.000 1.131 35 R CA 1.483 57.617 56.100 0.056 0.000 0.960 35 R CB -0.320 30.010 30.300 0.050 0.000 0.856 35 R HN 0.355 nan 8.270 nan 0.000 0.436 36 D N 0.539 120.990 120.400 0.085 0.000 2.224 36 D HA -0.067 4.505 4.640 -0.114 0.000 0.205 36 D C 1.880 178.185 176.300 0.008 0.000 0.965 36 D CA 0.818 54.837 54.000 0.032 0.000 0.852 36 D CB -0.001 40.824 40.800 0.042 0.000 0.947 36 D HN 0.226 nan 8.370 nan 0.000 0.494 37 I N 1.278 121.917 120.570 0.114 0.000 2.179 37 I HA -0.260 3.842 4.170 -0.114 0.000 0.242 37 I C 2.001 178.120 176.117 0.003 0.000 1.088 37 I CA 0.775 62.115 61.300 0.067 0.000 1.357 37 I CB -0.142 37.810 38.000 -0.080 0.000 1.051 37 I HN -0.051 nan 8.210 nan 0.000 0.409 38 N N 0.821 119.535 118.700 0.023 0.000 2.166 38 N HA -0.188 4.484 4.740 -0.114 0.000 0.186 38 N C 1.419 176.939 175.510 0.017 0.000 1.019 38 N CA 1.430 54.510 53.050 0.050 0.000 0.856 38 N CB -0.449 38.075 38.487 0.062 0.000 0.993 38 N HN 0.333 nan 8.380 nan 0.000 0.426 39 D N 0.403 120.797 120.400 -0.010 0.000 2.117 39 D HA -0.054 4.517 4.640 -0.114 0.000 0.198 39 D C 2.118 178.385 176.300 -0.056 0.000 0.982 39 D CA 0.434 54.415 54.000 -0.031 0.000 0.828 39 D CB -0.258 40.515 40.800 -0.045 0.000 0.967 39 D HN -0.014 nan 8.370 nan 0.000 0.464 40 V N 1.288 121.147 119.914 -0.093 0.000 2.295 40 V HA -0.228 3.824 4.120 -0.114 0.000 0.246 40 V C 2.464 178.500 176.094 -0.097 0.000 1.049 40 V CA 1.813 64.045 62.300 -0.113 0.000 1.024 40 V CB -0.784 30.937 31.823 -0.170 0.000 0.648 40 V HN 0.194 nan 8.190 nan 0.000 0.447 41 A N -0.670 122.081 122.820 -0.115 0.000 2.070 41 A HA -0.188 4.063 4.320 -0.114 0.000 0.220 41 A C 2.438 180.005 177.584 -0.028 0.000 1.159 41 A CA 1.964 53.928 52.037 -0.121 0.000 0.656 41 A CB -0.559 18.411 19.000 -0.049 0.000 0.800 41 A HN 0.509 nan 8.150 nan 0.000 0.453 42 S N -0.977 114.716 115.700 -0.011 0.000 2.399 42 S HA -0.177 4.224 4.470 -0.114 0.000 0.231 42 S C 2.066 176.660 174.600 -0.010 0.000 1.022 42 S CA 1.502 59.703 58.200 0.002 0.000 0.983 42 S CB -0.140 63.061 63.200 0.002 0.000 0.803 42 S HN 0.789 nan 8.310 nan 0.000 0.480 43 Q N 0.177 119.964 119.800 -0.023 0.000 2.200 43 Q HA 0.174 4.445 4.340 -0.114 0.000 0.197 43 Q C -0.195 175.785 176.000 -0.034 0.000 0.953 43 Q CA 0.590 56.376 55.803 -0.029 0.000 0.851 43 Q CB 0.360 29.081 28.738 -0.029 0.000 0.938 43 Q HN 0.275 nan 8.270 nan 0.000 0.488 44 S N 2.481 118.170 115.700 -0.019 0.000 2.516 44 S HA 0.420 4.822 4.470 -0.114 0.000 0.268 44 S C -2.573 172.012 174.600 -0.024 0.000 1.251 44 S CA -1.205 56.998 58.200 0.004 0.000 1.153 44 S CB 1.611 64.900 63.200 0.149 0.000 1.009 44 S HN 0.189 nan 8.310 nan 0.000 0.479 45 P HA 0.107 nan 4.420 nan 0.000 0.268 45 P C -0.337 176.976 177.300 0.021 0.000 1.208 45 P CA -0.217 62.892 63.100 0.016 0.000 0.777 45 P CB 0.296 32.034 31.700 0.063 0.000 0.875 46 F N 2.233 122.244 119.950 0.101 0.000 2.518 46 F HA 0.201 4.676 4.527 -0.088 0.000 0.359 46 F C 1.635 177.489 175.800 0.090 0.000 1.118 46 F CA 0.853 58.916 58.000 0.105 0.000 1.287 46 F CB 0.461 39.526 39.000 0.109 0.000 1.132 46 F HN 0.223 nan 8.300 nan 0.000 0.587 47 R N 3.035 123.706 120.500 0.286 0.000 2.668 47 R HA 0.312 4.584 4.340 -0.114 0.000 0.272 47 R C -1.919 174.481 176.300 0.167 0.000 1.019 47 R CA -0.996 55.216 56.100 0.187 0.000 0.894 47 R CB 1.015 31.398 30.300 0.138 0.000 1.228 47 R HN 0.687 nan 8.270 nan 0.000 0.460 48 Q N 2.982 122.854 119.800 0.121 0.000 2.377 48 Q HA 0.336 4.608 4.340 -0.114 0.000 0.249 48 Q C -0.087 175.974 176.000 0.102 0.000 1.005 48 Q CA -0.139 55.724 55.803 0.100 0.000 0.912 48 Q CB 1.282 30.063 28.738 0.072 0.000 1.223 48 Q HN 0.437 nan 8.270 nan 0.000 0.459 49 M N 1.479 121.151 119.600 0.120 0.000 2.232 49 M HA 0.172 4.584 4.480 -0.114 0.000 0.321 49 M C -0.243 176.128 176.300 0.117 0.000 1.101 49 M CA -0.219 55.152 55.300 0.118 0.000 1.181 49 M CB 0.676 33.359 32.600 0.139 0.000 1.432 49 M HN 0.224 nan 8.290 nan 0.000 0.457 50 V N 1.401 121.377 119.914 0.103 0.000 2.398 50 V HA 0.245 4.297 4.120 -0.114 0.000 0.286 50 V C 0.503 176.679 176.094 0.136 0.000 1.026 50 V CA -0.835 61.532 62.300 0.111 0.000 0.868 50 V CB 1.254 33.120 31.823 0.071 0.000 0.982 50 V HN 1.001 nan 8.190 nan 0.000 0.443 51 T N 3.146 117.814 114.554 0.191 0.000 2.802 51 T HA 0.158 4.440 4.350 -0.114 0.000 0.305 51 T C -1.726 173.050 174.700 0.128 0.000 1.053 51 T CA -1.176 61.055 62.100 0.218 0.000 1.058 51 T CB 0.666 69.686 68.868 0.255 0.000 0.988 51 T HN 0.448 nan 8.240 nan 0.000 0.539 52 P HA 0.070 nan 4.420 nan 0.000 0.226 52 P C 1.429 178.734 177.300 0.009 0.000 1.146 52 P CA 0.849 63.928 63.100 -0.035 0.000 0.773 52 P CB -0.304 31.297 31.700 -0.165 0.000 0.772 53 G N -1.629 107.220 108.800 0.083 0.000 2.880 53 G HA2 0.265 4.156 3.960 -0.114 0.000 0.209 53 G HA3 0.265 4.156 3.960 -0.114 0.000 0.209 53 G C 0.981 176.038 174.900 0.260 0.000 1.157 53 G CA 0.384 45.579 45.100 0.158 0.000 0.779 53 G HN 0.372 nan 8.290 nan 0.000 0.539 54 G N -1.345 107.572 108.800 0.194 0.000 2.140 54 G HA2 -0.226 3.666 3.960 -0.114 0.000 0.211 54 G HA3 -0.226 3.666 3.960 -0.114 0.000 0.211 54 G C -0.346 174.513 174.900 -0.068 0.000 1.013 54 G CA -0.190 44.941 45.100 0.052 0.000 0.705 54 G HN 0.366 nan 8.290 nan 0.000 0.508 55 Y N 0.205 120.529 120.300 0.040 0.000 2.409 55 Y HA 0.613 5.093 4.550 -0.116 0.000 0.343 55 Y C 0.875 176.808 175.900 0.055 0.000 0.973 55 Y CA -0.702 57.425 58.100 0.045 0.000 1.064 55 Y CB 1.938 40.428 38.460 0.049 0.000 1.207 55 Y HN 0.066 nan 8.280 nan 0.000 0.452 56 T N 5.152 119.795 114.554 0.148 0.000 2.779 56 T HA 0.289 4.571 4.350 -0.114 0.000 0.296 56 T C 0.286 175.063 174.700 0.129 0.000 0.938 56 T CA -0.364 61.804 62.100 0.114 0.000 1.119 56 T CB -0.045 68.863 68.868 0.067 0.000 0.891 56 T HN 0.429 nan 8.240 nan 0.000 0.526 57 M N 2.433 122.104 119.600 0.117 0.000 2.238 57 M HA 0.102 4.514 4.480 -0.114 0.000 0.347 57 M C 1.859 178.191 176.300 0.054 0.000 1.173 57 M CA -0.306 55.048 55.300 0.091 0.000 1.147 57 M CB 0.881 33.533 32.600 0.087 0.000 1.547 57 M HN 0.792 nan 8.290 nan 0.000 0.455 58 S N 0.995 116.716 115.700 0.035 0.000 2.428 58 S HA 0.031 4.433 4.470 -0.114 0.000 0.230 58 S C 0.649 175.223 174.600 -0.044 0.000 1.014 58 S CA -0.018 58.191 58.200 0.015 0.000 0.957 58 S CB -0.254 62.966 63.200 0.033 0.000 0.784 58 S HN 0.533 nan 8.310 nan 0.000 0.499 59 V N 2.465 122.317 119.914 -0.104 0.000 2.583 59 V HA 0.629 4.681 4.120 -0.114 0.000 0.287 59 V C 0.570 176.599 176.094 -0.109 0.000 1.051 59 V CA -0.339 61.810 62.300 -0.251 0.000 1.010 59 V CB 0.684 32.238 31.823 -0.448 0.000 0.988 59 V HN 0.605 nan 8.190 nan 0.000 0.478 60 A N 6.970 129.734 122.820 -0.094 0.000 2.301 60 A HA 0.894 5.145 4.320 -0.114 0.000 0.312 60 A C -0.358 177.369 177.584 0.238 0.000 1.182 60 A CA -0.506 51.577 52.037 0.076 0.000 0.826 60 A CB 0.641 19.674 19.000 0.054 0.000 1.134 60 A HN 0.835 nan 8.150 nan 0.000 0.501 61 M N 0.720 120.515 119.600 0.325 0.000 2.691 61 M HA 0.694 5.105 4.480 -0.114 0.000 0.293 61 M C -0.195 176.219 176.300 0.189 0.000 1.259 61 M CA -0.447 55.038 55.300 0.308 0.000 0.827 61 M CB 2.695 35.396 32.600 0.168 0.000 1.753 61 M HN 0.751 nan 8.290 nan 0.000 0.465 62 T N -0.335 114.214 114.554 -0.010 0.000 2.718 62 T HA 0.520 4.802 4.350 -0.114 0.000 0.306 62 T C -2.047 172.498 174.700 -0.258 0.000 1.485 62 T CA -0.786 61.242 62.100 -0.120 0.000 0.997 62 T CB 1.684 70.341 68.868 -0.352 0.000 1.504 62 T HN 0.781 nan 8.240 nan 0.000 0.497 63 N N -0.324 118.132 118.700 -0.408 0.000 2.525 63 N HA 0.724 5.395 4.740 -0.114 0.000 0.270 63 N C -1.249 174.090 175.510 -0.284 0.000 1.321 63 N CA -0.414 52.285 53.050 -0.585 0.000 0.797 63 N CB 1.994 39.650 38.487 -1.385 0.000 1.529 63 N HN 1.002 nan 8.380 nan 0.000 0.491 64 C N -1.704 117.463 119.300 -0.222 0.000 3.173 64 C HA 0.983 5.375 4.460 -0.114 0.000 0.310 64 C C 0.505 175.462 174.990 -0.056 0.000 1.306 64 C CA -0.161 58.811 59.018 -0.077 0.000 1.426 64 C CB 0.877 28.540 27.740 -0.127 0.000 1.800 64 C HN 1.037 nan 8.230 nan 0.000 0.470 65 G N 0.692 109.501 108.800 0.015 0.000 2.483 65 G HA2 0.111 4.003 3.960 -0.114 0.000 0.521 65 G HA3 0.111 4.003 3.960 -0.114 0.000 0.521 65 G C -0.097 174.873 174.900 0.118 0.000 1.278 65 G CA 0.900 46.030 45.100 0.051 0.000 0.965 65 G HN 1.978 nan 8.290 nan 0.000 0.504 66 H N -0.368 118.719 119.070 0.029 0.000 2.389 66 H HA 0.327 4.815 4.556 -0.114 0.000 0.299 66 H C 1.221 176.620 175.328 0.117 0.000 1.081 66 H CA 2.074 58.160 56.048 0.063 0.000 1.345 66 H CB -0.069 29.708 29.762 0.024 0.000 1.393 66 H HN 0.446 nan 8.280 nan 0.000 0.520 67 L N -0.011 121.150 121.223 -0.103 0.000 2.362 67 L HA 0.566 4.837 4.340 -0.114 0.000 0.271 67 L C 0.206 177.018 176.870 -0.096 0.000 1.002 67 L CA -0.696 54.082 54.840 -0.103 0.000 0.818 67 L CB 2.485 44.485 42.059 -0.099 0.000 1.298 67 L HN 0.240 nan 8.230 nan 0.000 0.420 68 G N 0.306 109.012 108.800 -0.156 0.000 2.566 68 G HA2 0.380 4.272 3.960 -0.114 0.000 0.311 68 G HA3 0.380 4.272 3.960 -0.114 0.000 0.311 68 G C -2.125 172.679 174.900 -0.161 0.000 1.322 68 G CA -0.443 44.312 45.100 -0.576 0.000 0.969 68 G HN 0.575 nan 8.290 nan 0.000 0.490 69 W N 3.237 124.297 121.300 -0.400 0.000 2.266 69 W HA 0.530 5.123 4.660 -0.112 0.000 0.317 69 W C 0.582 176.906 176.519 -0.324 0.000 1.310 69 W CA 0.350 57.327 57.345 -0.613 0.000 1.207 69 W CB 1.135 30.286 29.460 -0.515 0.000 1.199 69 W HN 0.715 nan 8.180 nan 0.000 0.544 70 T N 1.584 115.617 114.554 -0.868 0.000 2.816 70 T HA 0.664 4.946 4.350 -0.114 0.000 0.299 70 T C -0.236 173.971 174.700 -0.822 0.000 1.230 70 T CA -0.723 61.023 62.100 -0.591 0.000 1.007 70 T CB 1.350 70.123 68.868 -0.157 0.000 1.289 70 T HN 0.493 nan 8.240 nan 0.000 0.508 71 T N -1.162 113.147 114.554 -0.410 0.000 2.925 71 T HA 0.653 4.935 4.350 -0.114 0.000 0.285 71 T C -0.606 174.081 174.700 -0.023 0.000 1.021 71 T CA -0.693 61.297 62.100 -0.183 0.000 1.042 71 T CB 1.361 70.217 68.868 -0.019 0.000 1.037 71 T HN 0.974 nan 8.240 nan 0.000 0.481 72 H N 0.031 119.039 119.070 -0.103 0.000 2.907 72 H HA 0.437 4.925 4.556 -0.114 0.000 0.361 72 H C 1.227 176.519 175.328 -0.060 0.000 1.194 72 H CA -1.238 54.764 56.048 -0.076 0.000 1.152 72 H CB 1.740 31.453 29.762 -0.081 0.000 1.867 72 H HN 0.632 nan 8.280 nan 0.000 0.561 73 R N 0.070 120.511 120.500 -0.098 0.000 2.153 73 R HA -0.218 4.053 4.340 -0.114 0.000 0.252 73 R C 0.160 176.330 176.300 -0.217 0.000 1.158 73 R CA 1.770 57.757 56.100 -0.189 0.000 0.975 73 R CB -0.041 30.099 30.300 -0.267 0.000 0.871 73 R HN 0.391 nan 8.270 nan 0.000 0.450 74 Q N -0.528 119.070 119.800 -0.338 0.000 3.147 74 Q HA 0.350 4.622 4.340 -0.114 0.000 0.224 74 Q C -1.417 174.464 176.000 -0.198 0.000 0.901 74 Q CA 0.302 55.968 55.803 -0.228 0.000 0.729 74 Q CB 1.547 30.165 28.738 -0.202 0.000 1.363 74 Q HN 0.343 nan 8.270 nan 0.000 0.467 75 G N 2.109 110.781 108.800 -0.213 0.000 3.014 75 G HA2 -0.037 3.854 3.960 -0.114 0.000 0.683 75 G HA3 -0.037 3.854 3.960 -0.114 0.000 0.683 75 G C -1.371 173.437 174.900 -0.153 0.000 1.271 75 G CA -0.974 43.994 45.100 -0.221 0.000 0.843 75 G HN 0.214 nan 8.290 nan 0.000 0.612 76 Y N 2.179 122.430 120.300 -0.081 0.000 2.357 76 Y HA 0.732 5.215 4.550 -0.111 0.000 0.340 76 Y C 1.124 176.870 175.900 -0.256 0.000 1.260 76 Y CA -0.315 57.612 58.100 -0.287 0.000 1.425 76 Y CB 0.853 39.216 38.460 -0.161 0.000 1.326 76 Y HN 0.971 nan 8.280 nan 0.000 0.580 77 L N -0.469 120.568 121.223 -0.311 0.000 2.869 77 L HA 0.500 4.771 4.340 -0.114 0.000 0.265 77 L C -2.259 174.388 176.870 -0.371 0.000 1.011 77 L CA -1.586 53.141 54.840 -0.189 0.000 0.913 77 L CB 0.777 42.810 42.059 -0.044 0.000 1.490 77 L HN 0.565 nan 8.230 nan 0.000 0.410 78 Y N 0.439 120.721 120.300 -0.030 0.000 2.361 78 Y HA 0.733 5.214 4.550 -0.115 0.000 0.332 78 Y C 0.796 176.696 175.900 -0.001 0.000 1.101 78 Y CA 0.152 58.246 58.100 -0.010 0.000 1.137 78 Y CB 2.007 40.482 38.460 0.026 0.000 1.207 78 Y HN 0.810 nan 8.280 nan 0.000 0.463 79 S N 2.973 118.791 115.700 0.197 0.000 2.541 79 S HA 0.404 4.806 4.470 -0.114 0.000 0.271 79 S C -2.453 172.301 174.600 0.257 0.000 1.133 79 S CA -1.644 56.653 58.200 0.162 0.000 0.876 79 S CB 1.764 65.030 63.200 0.111 0.000 1.105 79 S HN 0.431 nan 8.310 nan 0.000 0.470 80 P HA 0.232 nan 4.420 nan 0.000 0.245 80 P C -0.195 177.146 177.300 0.068 0.000 1.206 80 P CA 0.200 63.355 63.100 0.093 0.000 0.781 80 P CB 0.081 31.764 31.700 -0.028 0.000 0.994 81 I N 1.085 121.620 120.570 -0.058 0.000 2.404 81 I HA 0.240 4.341 4.170 -0.114 0.000 0.293 81 I C 0.277 176.002 176.117 -0.652 0.000 0.992 81 I CA -1.200 59.896 61.300 -0.341 0.000 1.149 81 I CB 1.501 39.380 38.000 -0.202 0.000 1.315 81 I HN -0.171 nan 8.210 nan 0.000 0.446 82 D N 9.258 128.925 120.400 -1.222 0.000 2.358 82 D HA 0.114 4.685 4.640 -0.114 0.000 0.258 82 D C -1.546 174.398 176.300 -0.593 0.000 1.223 82 D CA -1.653 51.448 54.000 -1.499 0.000 0.886 82 D CB 1.628 41.546 40.800 -1.469 0.000 1.120 82 D HN 0.261 nan 8.370 nan 0.000 0.482 83 P HA -0.138 nan 4.420 nan 0.000 0.230 83 P C 1.072 178.287 177.300 -0.141 0.000 1.158 83 P CA 0.845 63.838 63.100 -0.177 0.000 0.769 83 P CB 0.482 32.126 31.700 -0.094 0.000 0.807 84 Q N 0.616 120.324 119.800 -0.153 0.000 2.134 84 Q HA -0.049 4.223 4.340 -0.114 0.000 0.195 84 Q C 2.060 177.990 176.000 -0.118 0.000 0.958 84 Q CA 1.886 57.631 55.803 -0.097 0.000 0.840 84 Q CB -0.244 28.465 28.738 -0.048 0.000 0.918 84 Q HN 0.218 nan 8.270 nan 0.000 0.467 85 T N -2.955 111.492 114.554 -0.179 0.000 3.054 85 T HA 0.115 4.397 4.350 -0.114 0.000 0.259 85 T C 0.358 174.959 174.700 -0.165 0.000 1.092 85 T CA 0.718 62.723 62.100 -0.159 0.000 1.121 85 T CB -0.183 68.576 68.868 -0.181 0.000 0.912 85 T HN 0.572 nan 8.240 nan 0.000 0.489 86 N N 0.397 118.971 118.700 -0.210 0.000 2.782 86 N HA -0.138 4.534 4.740 -0.114 0.000 0.251 86 N C -0.720 174.678 175.510 -0.187 0.000 1.101 86 N CA 0.868 53.807 53.050 -0.185 0.000 0.764 86 N CB -1.058 37.356 38.487 -0.122 0.000 1.122 86 N HN 0.584 nan 8.380 nan 0.000 0.561 87 K N -0.473 119.782 120.400 -0.241 0.000 2.350 87 K HA 0.561 4.813 4.320 -0.114 0.000 0.241 87 K C -2.726 173.697 176.600 -0.294 0.000 0.994 87 K CA -2.086 54.077 56.287 -0.207 0.000 0.839 87 K CB 1.530 33.935 32.500 -0.159 0.000 1.244 87 K HN -0.235 nan 8.250 nan 0.000 0.443 88 P HA -0.028 nan 4.420 nan 0.000 0.270 88 P C -0.963 176.224 177.300 -0.188 0.000 1.223 88 P CA -0.060 62.932 63.100 -0.179 0.000 0.785 88 P CB 0.314 31.989 31.700 -0.041 0.000 0.923 89 W N 2.119 123.399 121.300 -0.034 0.000 2.126 89 W HA 0.259 4.851 4.660 -0.114 0.000 0.346 89 W C -1.759 174.731 176.519 -0.048 0.000 1.279 89 W CA -1.389 55.929 57.345 -0.045 0.000 1.259 89 W CB -1.174 28.262 29.460 -0.039 0.000 1.133 89 W HN 0.334 nan 8.180 nan 0.000 0.592 90 P HA 0.099 nan 4.420 nan 0.000 0.269 90 P C -0.403 176.923 177.300 0.043 0.000 1.215 90 P CA -0.072 63.062 63.100 0.058 0.000 0.780 90 P CB 0.428 32.129 31.700 0.000 0.000 0.898 91 A N 2.593 125.410 122.820 -0.004 0.000 2.346 91 A HA 0.335 4.586 4.320 -0.114 0.000 0.252 91 A C 0.340 177.877 177.584 -0.078 0.000 1.089 91 A CA -0.217 51.809 52.037 -0.019 0.000 0.797 91 A CB -0.356 18.623 19.000 -0.035 0.000 1.047 91 A HN 0.566 nan 8.150 nan 0.000 0.494 92 M N 1.863 121.423 119.600 -0.066 0.000 2.268 92 M HA 0.283 4.695 4.480 -0.114 0.000 0.349 92 M C -2.223 173.995 176.300 -0.137 0.000 1.485 92 M CA -1.381 53.871 55.300 -0.079 0.000 1.094 92 M CB -0.160 32.453 32.600 0.022 0.000 1.843 92 M HN 0.323 nan 8.290 nan 0.000 0.460 93 P HA 0.011 nan 4.420 nan 0.000 0.269 93 P C -0.022 177.275 177.300 -0.006 0.000 1.215 93 P CA -0.157 62.795 63.100 -0.247 0.000 0.780 93 P CB 0.512 31.874 31.700 -0.563 0.000 0.898 94 Q N 1.514 121.327 119.800 0.022 0.000 2.096 94 Q HA -0.214 4.058 4.340 -0.114 0.000 0.204 94 Q C 1.959 178.057 176.000 0.164 0.000 0.982 94 Q CA 2.140 57.995 55.803 0.087 0.000 0.850 94 Q CB -0.356 28.412 28.738 0.049 0.000 0.901 94 Q HN 0.474 nan 8.270 nan 0.000 0.422 95 S N -0.601 115.208 115.700 0.183 0.000 2.370 95 S HA -0.153 4.249 4.470 -0.114 0.000 0.226 95 S C 1.617 176.419 174.600 0.336 0.000 1.033 95 S CA 1.150 59.489 58.200 0.231 0.000 1.011 95 S CB -0.345 63.007 63.200 0.253 0.000 0.852 95 S HN 0.437 nan 8.310 nan 0.000 0.457 96 F N 1.293 121.323 119.950 0.134 0.000 2.075 96 F HA 0.025 4.484 4.527 -0.113 0.000 0.297 96 F C 2.469 178.297 175.800 0.046 0.000 1.113 96 F CA 1.565 59.712 58.000 0.244 0.000 1.218 96 F CB -1.522 37.720 39.000 0.402 0.000 0.984 96 F HN 0.371 nan 8.300 nan 0.000 0.472 97 H N 0.393 119.579 119.070 0.193 0.000 2.319 97 H HA -0.145 4.342 4.556 -0.115 0.000 0.299 97 H C 2.058 177.333 175.328 -0.087 0.000 1.092 97 H CA 2.201 58.241 56.048 -0.012 0.000 1.302 97 H CB -0.374 29.395 29.762 0.012 0.000 1.373 97 H HN 0.043 nan 8.280 nan 0.000 0.497 98 N N 0.266 118.967 118.700 0.002 0.000 2.142 98 N HA -0.134 4.537 4.740 -0.114 0.000 0.186 98 N C 2.158 177.617 175.510 -0.086 0.000 1.023 98 N CA 0.901 53.913 53.050 -0.063 0.000 0.852 98 N CB -0.485 38.013 38.487 0.017 0.000 0.998 98 N HN 0.319 nan 8.380 nan 0.000 0.424 99 L N 0.939 122.127 121.223 -0.058 0.000 2.056 99 L HA -0.111 4.161 4.340 -0.114 0.000 0.207 99 L C 2.435 179.221 176.870 -0.140 0.000 1.078 99 L CA 1.450 56.270 54.840 -0.034 0.000 0.749 99 L CB -1.107 40.946 42.059 -0.011 0.000 0.901 99 L HN 0.240 nan 8.230 nan 0.000 0.433 100 C N 0.427 119.476 119.300 -0.417 0.000 2.413 100 C HA -0.227 4.164 4.460 -0.114 0.000 0.276 100 C C 2.763 177.566 174.990 -0.311 0.000 1.236 100 C CA 1.381 60.029 59.018 -0.618 0.000 1.735 100 C CB -0.685 26.278 27.740 -1.295 0.000 2.031 100 C HN 0.636 nan 8.230 nan 0.000 0.474 101 Q N -0.018 119.595 119.800 -0.311 0.000 2.124 101 Q HA -0.106 4.165 4.340 -0.114 0.000 0.202 101 Q C 2.422 178.377 176.000 -0.076 0.000 0.977 101 Q CA 1.729 57.415 55.803 -0.195 0.000 0.850 101 Q CB -0.223 28.351 28.738 -0.273 0.000 0.901 101 Q HN 0.651 nan 8.270 nan 0.000 0.429 102 R N -0.322 120.161 120.500 -0.029 0.000 2.081 102 R HA -0.076 4.196 4.340 -0.114 0.000 0.235 102 R C 2.214 178.572 176.300 0.097 0.000 1.131 102 R CA 1.243 57.405 56.100 0.103 0.000 0.960 102 R CB -0.410 30.009 30.300 0.199 0.000 0.856 102 R HN 0.259 nan 8.270 nan 0.000 0.436 103 A N 1.050 123.834 122.820 -0.060 0.000 1.898 103 A HA -0.078 4.173 4.320 -0.114 0.000 0.216 103 A C 2.350 179.754 177.584 -0.301 0.000 1.181 103 A CA 1.575 53.311 52.037 -0.501 0.000 0.620 103 A CB -0.662 18.046 19.000 -0.487 0.000 0.819 103 A HN 0.394 nan 8.150 nan 0.000 0.442 104 A N -0.920 121.816 122.820 -0.139 0.000 1.902 104 A HA -0.101 4.150 4.320 -0.114 0.000 0.217 104 A C 2.310 179.903 177.584 0.016 0.000 1.181 104 A CA 2.353 54.365 52.037 -0.041 0.000 0.623 104 A CB -1.323 17.741 19.000 0.105 0.000 0.818 104 A HN 0.425 nan 8.150 nan 0.000 0.443 105 T N 0.324 114.878 114.554 0.001 0.000 2.708 105 T HA -0.050 4.231 4.350 -0.114 0.000 0.266 105 T C 2.207 176.895 174.700 -0.020 0.000 1.037 105 T CA 1.674 63.777 62.100 0.004 0.000 1.146 105 T CB -0.473 68.403 68.868 0.013 0.000 0.865 105 T HN 0.609 nan 8.240 nan 0.000 0.435 106 A N 1.221 124.017 122.820 -0.039 0.000 1.972 106 A HA 0.188 4.440 4.320 -0.114 0.000 0.219 106 A C 2.449 179.986 177.584 -0.080 0.000 1.169 106 A CA 1.664 53.673 52.037 -0.047 0.000 0.635 106 A CB -0.783 18.174 19.000 -0.071 0.000 0.810 106 A HN 0.512 nan 8.150 nan 0.000 0.446 107 A N -2.082 120.685 122.820 -0.087 0.000 2.208 107 A HA 0.412 4.664 4.320 -0.114 0.000 0.209 107 A C 1.705 179.251 177.584 -0.062 0.000 1.161 107 A CA 1.250 53.268 52.037 -0.032 0.000 0.782 107 A CB -0.694 18.322 19.000 0.026 0.000 0.816 107 A HN 1.856 nan 8.150 nan 0.000 0.477 108 G N -2.561 106.162 108.800 -0.128 0.000 2.148 108 G HA2 -0.225 3.667 3.960 -0.114 0.000 0.203 108 G HA3 -0.225 3.667 3.960 -0.114 0.000 0.203 108 G C -0.183 174.405 174.900 -0.521 0.000 0.993 108 G CA 0.143 45.051 45.100 -0.320 0.000 0.661 108 G HN 0.485 nan 8.290 nan 0.000 0.518 109 Y N 0.221 120.466 120.300 -0.091 0.000 2.658 109 Y HA 0.376 4.857 4.550 -0.113 0.000 0.362 109 Y C -1.000 174.885 175.900 -0.026 0.000 1.017 109 Y CA -1.739 56.313 58.100 -0.079 0.000 1.134 109 Y CB 1.398 39.760 38.460 -0.165 0.000 1.144 109 Y HN 0.097 nan 8.280 nan 0.000 0.655 110 P HA -0.140 nan 4.420 nan 0.000 0.220 110 P C 0.211 177.552 177.300 0.069 0.000 1.148 110 P CA 1.490 64.619 63.100 0.048 0.000 0.803 110 P CB 0.591 32.295 31.700 0.007 0.000 0.782 111 D N -1.149 119.310 120.400 0.097 0.000 2.342 111 D HA 0.048 4.620 4.640 -0.114 0.000 0.221 111 D C 0.284 176.671 176.300 0.145 0.000 1.101 111 D CA -0.373 53.682 54.000 0.090 0.000 0.837 111 D CB -0.472 40.371 40.800 0.070 0.000 0.938 111 D HN 0.103 nan 8.370 nan 0.000 0.508 112 F N 2.654 122.599 119.950 -0.008 0.000 2.571 112 F HA 0.037 4.494 4.527 -0.116 0.000 0.384 112 F C 0.317 176.086 175.800 -0.051 0.000 1.058 112 F CA -0.010 57.967 58.000 -0.039 0.000 1.200 112 F CB 0.457 39.410 39.000 -0.078 0.000 1.077 112 F HN -0.231 nan 8.300 nan 0.000 0.558 113 Q N 8.647 128.212 119.800 -0.391 0.000 2.674 113 Q HA 0.275 4.547 4.340 -0.114 0.000 0.249 113 Q C -2.491 173.185 176.000 -0.541 0.000 1.011 113 Q CA -1.862 53.707 55.803 -0.390 0.000 0.734 113 Q CB 1.247 29.911 28.738 -0.123 0.000 1.201 113 Q HN 0.454 nan 8.270 nan 0.000 0.498 114 P HA 0.093 nan 4.420 nan 0.000 0.271 114 P C -0.197 177.028 177.300 -0.125 0.000 1.218 114 P CA -0.034 62.770 63.100 -0.493 0.000 0.780 114 P CB 1.051 32.513 31.700 -0.397 0.000 0.901 115 D N 0.121 120.493 120.400 -0.047 0.000 2.513 115 D HA 0.433 5.005 4.640 -0.114 0.000 0.222 115 D C -0.167 176.155 176.300 0.036 0.000 1.210 115 D CA -0.532 53.480 54.000 0.020 0.000 0.825 115 D CB 0.290 41.114 40.800 0.041 0.000 1.037 115 D HN 0.429 nan 8.370 nan 0.000 0.506 116 A N -0.559 122.280 122.820 0.033 0.000 2.566 116 A HA 0.627 4.878 4.320 -0.114 0.000 0.297 116 A C -1.619 175.976 177.584 0.019 0.000 1.059 116 A CA -0.810 51.235 52.037 0.013 0.000 0.691 116 A CB 1.563 20.558 19.000 -0.009 0.000 1.282 116 A HN 0.334 nan 8.150 nan 0.000 0.401 117 C N 3.170 122.425 119.300 -0.075 0.000 2.505 117 C HA 0.678 5.070 4.460 -0.114 0.000 0.342 117 C C -1.247 173.612 174.990 -0.218 0.000 1.121 117 C CA -0.541 58.335 59.018 -0.237 0.000 1.306 117 C CB -0.054 27.510 27.740 -0.294 0.000 1.897 117 C HN 1.166 nan 8.230 nan 0.000 0.446 118 L N 7.716 128.816 121.223 -0.205 0.000 2.265 118 L HA 0.662 4.934 4.340 -0.114 0.000 0.288 118 L C -0.424 176.372 176.870 -0.124 0.000 1.058 118 L CA 0.138 54.885 54.840 -0.155 0.000 0.809 118 L CB 0.689 42.673 42.059 -0.124 0.000 1.179 118 L HN 0.625 nan 8.230 nan 0.000 0.429 119 I N 5.713 126.250 120.570 -0.056 0.000 2.312 119 I HA 0.352 4.453 4.170 -0.114 0.000 0.290 119 I C -0.430 175.838 176.117 0.252 0.000 1.008 119 I CA -0.496 60.852 61.300 0.080 0.000 1.226 119 I CB 0.799 38.846 38.000 0.079 0.000 1.371 119 I HN 0.589 nan 8.210 nan 0.000 0.468 120 N N 6.619 125.472 118.700 0.255 0.000 2.399 120 N HA 0.428 5.100 4.740 -0.114 0.000 0.295 120 N C -0.774 174.878 175.510 0.236 0.000 1.048 120 N CA -0.640 52.525 53.050 0.192 0.000 0.886 120 N CB 2.609 41.133 38.487 0.061 0.000 1.185 120 N HN 0.530 nan 8.380 nan 0.000 0.487 121 R N 2.244 122.732 120.500 -0.019 0.000 2.439 121 R HA 0.314 4.585 4.340 -0.114 0.000 0.310 121 R C -1.371 174.760 176.300 -0.282 0.000 0.955 121 R CA -0.503 55.472 56.100 -0.208 0.000 0.853 121 R CB 0.565 30.450 30.300 -0.692 0.000 1.171 121 R HN 0.455 nan 8.270 nan 0.000 0.449 122 Y N 2.554 122.744 120.300 -0.184 0.000 2.342 122 Y HA 0.467 4.939 4.550 -0.130 0.000 0.338 122 Y C 0.552 176.361 175.900 -0.151 0.000 0.965 122 Y CA -0.436 57.593 58.100 -0.118 0.000 1.159 122 Y CB 1.910 40.330 38.460 -0.068 0.000 1.157 122 Y HN 0.664 nan 8.280 nan 0.000 0.486 123 A N 5.197 128.020 122.820 0.005 0.000 2.257 123 A HA 0.687 4.939 4.320 -0.114 0.000 0.289 123 A C -2.628 174.975 177.584 0.032 0.000 1.095 123 A CA -2.050 49.976 52.037 -0.018 0.000 0.836 123 A CB 0.122 19.104 19.000 -0.030 0.000 1.111 123 A HN 0.495 nan 8.150 nan 0.000 0.497 124 P HA 0.245 nan 4.420 nan 0.000 0.264 124 P C 0.963 178.289 177.300 0.043 0.000 1.183 124 P CA 2.104 65.224 63.100 0.033 0.000 0.763 124 P CB 0.595 32.311 31.700 0.027 0.000 0.807 125 G N 1.882 110.714 108.800 0.053 0.000 2.253 125 G HA2 -0.238 3.653 3.960 -0.114 0.000 0.251 125 G HA3 -0.238 3.653 3.960 -0.114 0.000 0.251 125 G C 0.499 175.447 174.900 0.079 0.000 0.998 125 G CA 0.041 45.175 45.100 0.056 0.000 0.621 125 G HN 0.853 nan 8.290 nan 0.000 0.524 126 A N 0.467 123.349 122.820 0.104 0.000 2.445 126 A HA 0.627 4.879 4.320 -0.114 0.000 0.242 126 A C 0.550 178.270 177.584 0.228 0.000 1.075 126 A CA 1.299 53.416 52.037 0.133 0.000 0.777 126 A CB 0.277 19.341 19.000 0.107 0.000 1.013 126 A HN 1.435 nan 8.150 nan 0.000 0.493 127 K N 0.170 120.687 120.400 0.195 0.000 2.533 127 K HA 0.750 5.002 4.320 -0.114 0.000 0.272 127 K C -1.960 174.767 176.600 0.212 0.000 0.985 127 K CA -0.892 55.537 56.287 0.236 0.000 0.876 127 K CB 1.429 34.012 32.500 0.138 0.000 1.452 127 K HN 0.408 nan 8.250 nan 0.000 0.439 128 L N 2.087 123.465 121.223 0.258 0.000 2.427 128 L HA 0.281 4.552 4.340 -0.114 0.000 0.264 128 L C -0.646 176.332 176.870 0.180 0.000 0.989 128 L CA 0.016 54.969 54.840 0.190 0.000 0.865 128 L CB 1.592 43.816 42.059 0.276 0.000 1.209 128 L HN 0.878 nan 8.230 nan 0.000 0.430 129 S N 3.391 119.163 115.700 0.120 0.000 2.573 129 S HA 0.239 4.641 4.470 -0.114 0.000 0.277 129 S C 0.324 175.024 174.600 0.166 0.000 1.346 129 S CA -0.666 57.597 58.200 0.105 0.000 1.034 129 S CB 0.506 63.742 63.200 0.061 0.000 0.879 129 S HN 0.586 nan 8.310 nan 0.000 0.528 130 L N 4.051 125.321 121.223 0.079 0.000 2.678 130 L HA 0.092 4.363 4.340 -0.114 0.000 0.285 130 L C 0.615 177.595 176.870 0.184 0.000 1.233 130 L CA 1.512 56.375 54.840 0.037 0.000 0.920 130 L CB -0.672 41.352 42.059 -0.059 0.000 1.176 130 L HN 0.997 nan 8.230 nan 0.000 0.495 131 H N 2.793 121.853 119.070 -0.016 0.000 2.948 131 H HA 0.490 4.976 4.556 -0.116 0.000 0.315 131 H C -1.509 173.618 175.328 -0.335 0.000 1.360 131 H CA -1.136 54.898 56.048 -0.023 0.000 1.125 131 H CB 1.000 30.713 29.762 -0.082 0.000 1.844 131 H HN 0.598 nan 8.280 nan 0.000 0.529 132 Q N 0.236 119.860 119.800 -0.293 0.000 2.345 132 Q HA 0.274 4.546 4.340 -0.114 0.000 0.268 132 Q C -1.243 174.844 176.000 0.145 0.000 1.054 132 Q CA -0.961 54.687 55.803 -0.258 0.000 0.835 132 Q CB 2.034 30.526 28.738 -0.411 0.000 1.339 132 Q HN 0.447 nan 8.270 nan 0.000 0.447 133 D N 2.176 122.758 120.400 0.303 0.000 2.494 133 D HA 0.070 4.642 4.640 -0.114 0.000 0.217 133 D C -0.066 176.369 176.300 0.225 0.000 1.153 133 D CA 0.055 54.239 54.000 0.307 0.000 0.954 133 D CB 0.340 41.342 40.800 0.336 0.000 1.034 133 D HN 0.345 nan 8.370 nan 0.000 0.518 134 K N 0.217 120.751 120.400 0.224 0.000 2.618 134 K HA 0.224 4.475 4.320 -0.114 0.000 0.207 134 K C -0.304 176.447 176.600 0.251 0.000 1.058 134 K CA -0.414 55.992 56.287 0.197 0.000 1.086 134 K CB 0.794 33.381 32.500 0.145 0.000 0.827 134 K HN -0.086 nan 8.250 nan 0.000 0.481 135 D N 1.617 122.221 120.400 0.339 0.000 2.363 135 D HA 0.039 4.611 4.640 -0.114 0.000 0.214 135 D C -0.705 175.843 176.300 0.413 0.000 1.093 135 D CA 0.326 54.580 54.000 0.422 0.000 0.837 135 D CB 0.657 41.803 40.800 0.576 0.000 0.948 135 D HN 0.317 nan 8.370 nan 0.000 0.507 136 E N 1.253 121.615 120.200 0.269 0.000 2.129 136 E HA 0.179 4.461 4.350 -0.114 0.000 0.268 136 E C -1.423 175.235 176.600 0.096 0.000 0.900 136 E CA -1.654 54.825 56.400 0.132 0.000 0.755 136 E CB 1.850 31.593 29.700 0.072 0.000 1.117 136 E HN -0.096 nan 8.360 nan 0.000 0.410 137 P HA -0.134 nan 4.420 nan 0.000 0.218 137 P C -0.134 177.195 177.300 0.049 0.000 1.149 137 P CA 0.849 63.987 63.100 0.064 0.000 0.817 137 P CB 0.389 32.123 31.700 0.058 0.000 0.785 138 D N 0.366 120.788 120.400 0.037 0.000 2.441 138 D HA 0.116 4.688 4.640 -0.114 0.000 0.221 138 D C 1.184 177.500 176.300 0.028 0.000 1.156 138 D CA -0.266 53.754 54.000 0.034 0.000 0.896 138 D CB 0.009 40.829 40.800 0.034 0.000 1.028 138 D HN -0.012 nan 8.370 nan 0.000 0.509 139 L N 2.999 124.239 121.223 0.029 0.000 2.622 139 L HA 0.046 4.318 4.340 -0.114 0.000 0.233 139 L C 2.212 179.084 176.870 0.003 0.000 1.156 139 L CA 0.267 55.117 54.840 0.016 0.000 0.866 139 L CB -0.034 42.042 42.059 0.029 0.000 0.980 139 L HN 0.214 nan 8.230 nan 0.000 0.448 140 R N 0.501 121.013 120.500 0.019 0.000 2.193 140 R HA 0.107 4.378 4.340 -0.114 0.000 0.213 140 R C 0.941 177.248 176.300 0.011 0.000 1.055 140 R CA 0.416 56.536 56.100 0.034 0.000 0.995 140 R CB 0.002 30.332 30.300 0.051 0.000 0.893 140 R HN 0.227 nan 8.270 nan 0.000 0.459 141 A N 2.969 125.776 122.820 -0.020 0.000 2.328 141 A HA 0.350 4.602 4.320 -0.114 0.000 0.284 141 A C -2.114 175.237 177.584 -0.388 0.000 1.160 141 A CA -1.551 50.433 52.037 -0.088 0.000 0.818 141 A CB 0.346 19.427 19.000 0.134 0.000 1.087 141 A HN -0.037 nan 8.150 nan 0.000 0.504 142 P HA 0.398 nan 4.420 nan 0.000 0.282 142 P C -0.768 175.906 177.300 -1.042 0.000 1.287 142 P CA -0.343 62.101 63.100 -1.094 0.000 0.792 142 P CB 0.841 31.499 31.700 -1.737 0.000 1.163 143 I N 0.414 120.355 120.570 -1.048 0.000 2.378 143 I HA 0.251 4.353 4.170 -0.114 0.000 0.291 143 I C -0.057 175.498 176.117 -0.937 0.000 0.992 143 I CA -0.847 59.849 61.300 -1.007 0.000 1.154 143 I CB 1.475 38.526 38.000 -1.582 0.000 1.315 143 I HN 0.027 nan 8.210 nan 0.000 0.448 144 V N 5.176 124.787 119.914 -0.504 0.000 2.357 144 V HA 0.345 4.397 4.120 -0.114 0.000 0.284 144 V C 0.185 176.207 176.094 -0.121 0.000 1.018 144 V CA -0.416 61.713 62.300 -0.285 0.000 0.841 144 V CB 1.689 33.464 31.823 -0.080 0.000 0.991 144 V HN 0.812 nan 8.190 nan 0.000 0.437 145 S N 4.554 120.145 115.700 -0.182 0.000 2.530 145 S HA 0.673 5.075 4.470 -0.114 0.000 0.322 145 S C -0.734 173.826 174.600 -0.067 0.000 1.085 145 S CA -0.445 57.696 58.200 -0.098 0.000 1.096 145 S CB 1.218 64.375 63.200 -0.072 0.000 0.988 145 S HN 0.458 nan 8.310 nan 0.000 0.466 146 V N 4.844 124.742 119.914 -0.027 0.000 2.398 146 V HA 0.478 4.529 4.120 -0.114 0.000 0.286 146 V C 0.180 176.240 176.094 -0.058 0.000 1.026 146 V CA -0.626 61.652 62.300 -0.037 0.000 0.868 146 V CB 1.601 33.422 31.823 -0.003 0.000 0.982 146 V HN 0.870 nan 8.190 nan 0.000 0.443 147 S N 6.032 121.684 115.700 -0.079 0.000 2.508 147 S HA 0.793 5.195 4.470 -0.114 0.000 0.284 147 S C -0.486 174.060 174.600 -0.090 0.000 1.192 147 S CA -0.455 57.700 58.200 -0.075 0.000 1.070 147 S CB 0.773 63.916 63.200 -0.095 0.000 1.004 147 S HN 0.517 nan 8.310 nan 0.000 0.493 148 L N 2.094 123.300 121.223 -0.028 0.000 2.455 148 L HA 0.726 4.998 4.340 -0.114 0.000 0.264 148 L C 0.616 177.510 176.870 0.040 0.000 0.968 148 L CA -0.490 54.359 54.840 0.015 0.000 0.827 148 L CB 1.821 43.931 42.059 0.086 0.000 1.317 148 L HN 0.928 nan 8.230 nan 0.000 0.407 149 G N 2.026 110.816 108.800 -0.018 0.000 2.496 149 G HA2 -0.206 3.685 3.960 -0.114 0.000 0.243 149 G HA3 -0.206 3.685 3.960 -0.114 0.000 0.243 149 G C -0.418 174.281 174.900 -0.335 0.000 1.176 149 G CA -0.627 44.172 45.100 -0.502 0.000 0.940 149 G HN 0.495 nan 8.290 nan 0.000 0.573 150 L N 3.460 124.582 121.223 -0.168 0.000 2.506 150 L HA 0.274 4.546 4.340 -0.114 0.000 0.281 150 L C -1.112 175.731 176.870 -0.044 0.000 1.228 150 L CA -0.989 53.819 54.840 -0.053 0.000 0.850 150 L CB 0.240 42.268 42.059 -0.052 0.000 1.110 150 L HN 0.510 nan 8.230 nan 0.000 0.496 151 P HA 0.296 nan 4.420 nan 0.000 0.274 151 P C -1.210 176.067 177.300 -0.039 0.000 1.231 151 P CA -0.332 62.764 63.100 -0.006 0.000 0.790 151 P CB 1.611 33.328 31.700 0.028 0.000 0.951 152 A N 2.612 125.402 122.820 -0.050 0.000 2.587 152 A HA 0.640 4.892 4.320 -0.114 0.000 0.293 152 A C -0.975 176.608 177.584 -0.003 0.000 1.087 152 A CA -0.696 51.303 52.037 -0.062 0.000 0.692 152 A CB 1.212 20.110 19.000 -0.171 0.000 1.291 152 A HN 0.366 nan 8.150 nan 0.000 0.407 153 I N 1.573 122.156 120.570 0.021 0.000 2.315 153 I HA 0.298 4.400 4.170 -0.114 0.000 0.291 153 I C -0.840 175.358 176.117 0.134 0.000 1.006 153 I CA -0.131 61.209 61.300 0.066 0.000 1.265 153 I CB 0.679 38.702 38.000 0.039 0.000 1.387 153 I HN 0.604 nan 8.210 nan 0.000 0.475 154 F N 6.814 126.753 119.950 -0.019 0.000 2.410 154 F HA 0.377 4.836 4.527 -0.114 0.000 0.349 154 F C 0.155 175.972 175.800 0.028 0.000 1.117 154 F CA -0.443 57.558 58.000 0.002 0.000 1.104 154 F CB 0.915 39.904 39.000 -0.017 0.000 1.122 154 F HN 0.431 nan 8.300 nan 0.000 0.483 155 Q N 5.777 125.333 119.800 -0.406 0.000 2.257 155 Q HA 0.373 4.645 4.340 -0.114 0.000 0.255 155 Q C -1.683 173.940 176.000 -0.628 0.000 0.920 155 Q CA -0.578 55.002 55.803 -0.371 0.000 0.927 155 Q CB 2.234 30.841 28.738 -0.217 0.000 1.229 155 Q HN 0.645 nan 8.270 nan 0.000 0.433 156 F N 1.501 121.113 119.950 -0.563 0.000 2.553 156 F HA 0.575 5.034 4.527 -0.114 0.000 0.335 156 F C -0.030 175.615 175.800 -0.258 0.000 1.148 156 F CA -0.416 57.287 58.000 -0.495 0.000 0.963 156 F CB 1.106 39.865 39.000 -0.403 0.000 1.217 156 F HN 0.594 nan 8.300 nan 0.000 0.441 157 G N 2.452 110.912 108.800 -0.567 0.000 3.410 157 G HA2 0.637 4.529 3.960 -0.114 0.000 0.189 157 G HA3 0.637 4.529 3.960 -0.114 0.000 0.189 157 G C -0.110 174.326 174.900 -0.773 0.000 1.404 157 G CA -0.058 44.752 45.100 -0.482 0.000 0.898 157 G HN 0.937 nan 8.290 nan 0.000 0.650 158 G N -1.654 106.723 108.800 -0.704 0.000 3.247 158 G HA2 0.434 4.326 3.960 -0.114 0.000 0.226 158 G HA3 0.434 4.326 3.960 -0.114 0.000 0.226 158 G C 0.471 175.026 174.900 -0.576 0.000 1.220 158 G CA -0.531 43.898 45.100 -1.120 0.000 0.875 158 G HN 0.370 nan 8.290 nan 0.000 0.606 159 L N -0.334 120.668 121.223 -0.370 0.000 2.395 159 L HA 0.233 4.504 4.340 -0.114 0.000 0.218 159 L C 0.848 177.812 176.870 0.156 0.000 1.130 159 L CA 0.840 55.675 54.840 -0.008 0.000 0.826 159 L CB -0.152 41.930 42.059 0.038 0.000 0.941 159 L HN 0.150 nan 8.230 nan 0.000 0.451 160 K N -0.466 119.958 120.400 0.040 0.000 2.207 160 K HA 0.260 4.511 4.320 -0.114 0.000 0.255 160 K C 0.522 176.948 176.600 -0.291 0.000 0.941 160 K CA -0.621 55.658 56.287 -0.013 0.000 0.825 160 K CB 2.288 34.745 32.500 -0.073 0.000 1.119 160 K HN -0.186 nan 8.250 nan 0.000 0.430 161 R N 1.701 121.853 120.500 -0.581 0.000 2.159 161 R HA -0.149 4.122 4.340 -0.114 0.000 0.237 161 R C 1.245 177.260 176.300 -0.475 0.000 1.131 161 R CA 1.919 57.469 56.100 -0.916 0.000 0.982 161 R CB 0.050 29.935 30.300 -0.692 0.000 0.868 161 R HN 0.632 nan 8.270 nan 0.000 0.453 162 N N -0.127 118.394 118.700 -0.298 0.000 2.336 162 N HA -0.056 4.615 4.740 -0.114 0.000 0.189 162 N C -0.694 174.704 175.510 -0.186 0.000 1.113 162 N CA 0.086 53.011 53.050 -0.207 0.000 0.858 162 N CB 0.046 38.445 38.487 -0.147 0.000 0.970 162 N HN 0.015 nan 8.380 nan 0.000 0.471 163 D N 3.204 123.475 120.400 -0.214 0.000 2.382 163 D HA 0.143 4.714 4.640 -0.114 0.000 0.240 163 D C -1.879 174.306 176.300 -0.192 0.000 1.146 163 D CA -0.783 53.099 54.000 -0.197 0.000 0.897 163 D CB 0.826 41.480 40.800 -0.243 0.000 1.197 163 D HN 0.225 nan 8.370 nan 0.000 0.432 164 P HA 0.017 nan 4.420 nan 0.000 0.264 164 P C -0.486 176.726 177.300 -0.147 0.000 1.183 164 P CA 0.202 63.224 63.100 -0.130 0.000 0.763 164 P CB 0.625 32.266 31.700 -0.098 0.000 0.807 165 L N 3.000 124.148 121.223 -0.126 0.000 2.317 165 L HA 0.420 4.691 4.340 -0.114 0.000 0.281 165 L C 0.929 177.754 176.870 -0.075 0.000 1.024 165 L CA -0.835 53.930 54.840 -0.126 0.000 0.810 165 L CB 1.403 43.381 42.059 -0.134 0.000 1.240 165 L HN 0.249 nan 8.230 nan 0.000 0.427 166 K N 2.853 123.225 120.400 -0.048 0.000 2.130 166 K HA 0.512 4.764 4.320 -0.114 0.000 0.268 166 K C -0.674 175.918 176.600 -0.012 0.000 0.983 166 K CA -0.694 55.593 56.287 -0.000 0.000 0.893 166 K CB 1.509 34.047 32.500 0.064 0.000 1.066 166 K HN 0.462 nan 8.250 nan 0.000 0.450 167 R N 2.995 123.495 120.500 0.001 0.000 2.360 167 R HA 0.375 4.647 4.340 -0.114 0.000 0.318 167 R C -1.058 175.267 176.300 0.042 0.000 0.950 167 R CA -0.783 55.322 56.100 0.009 0.000 0.837 167 R CB 0.787 31.087 30.300 0.000 0.000 1.165 167 R HN 0.215 nan 8.270 nan 0.000 0.458 168 L N 4.371 125.644 121.223 0.084 0.000 2.362 168 L HA 0.409 4.680 4.340 -0.114 0.000 0.275 168 L C -0.313 176.620 176.870 0.104 0.000 0.998 168 L CA -1.022 53.877 54.840 0.099 0.000 0.820 168 L CB 1.326 43.465 42.059 0.133 0.000 1.270 168 L HN 0.471 nan 8.230 nan 0.000 0.415 169 L N 4.152 125.411 121.223 0.060 0.000 2.416 169 L HA 0.333 4.605 4.340 -0.114 0.000 0.272 169 L C -0.594 176.294 176.870 0.031 0.000 1.161 169 L CA 0.413 55.280 54.840 0.045 0.000 0.845 169 L CB 0.428 42.505 42.059 0.031 0.000 1.119 169 L HN 0.449 nan 8.230 nan 0.000 0.464 170 L N 5.690 126.920 121.223 0.011 0.000 2.325 170 L HA 0.518 4.790 4.340 -0.114 0.000 0.281 170 L C -0.225 176.636 176.870 -0.015 0.000 1.004 170 L CA -0.493 54.329 54.840 -0.030 0.000 0.823 170 L CB 1.544 43.543 42.059 -0.099 0.000 1.236 170 L HN 0.678 nan 8.230 nan 0.000 0.415 171 E N 0.964 121.170 120.200 0.011 0.000 2.264 171 E HA 0.264 4.546 4.350 -0.114 0.000 0.260 171 E C -0.548 176.102 176.600 0.083 0.000 0.961 171 E CA -0.953 55.482 56.400 0.059 0.000 0.834 171 E CB 1.617 31.371 29.700 0.090 0.000 1.230 171 E HN 0.457 nan 8.360 nan 0.000 0.412 172 H N 0.309 119.396 119.070 0.027 0.000 3.192 172 H HA -0.113 4.375 4.556 -0.113 0.000 0.295 172 H C 0.831 176.234 175.328 0.124 0.000 0.943 172 H CA 2.037 58.095 56.048 0.016 0.000 1.416 172 H CB 0.063 29.842 29.762 0.029 0.000 1.434 172 H HN 0.835 nan 8.280 nan 0.000 0.565 173 G N 4.587 113.190 108.800 -0.328 0.000 2.213 173 G HA2 -0.244 3.647 3.960 -0.114 0.000 0.236 173 G HA3 -0.244 3.647 3.960 -0.114 0.000 0.236 173 G C -0.051 174.845 174.900 -0.007 0.000 0.991 173 G CA 0.171 45.175 45.100 -0.160 0.000 0.629 173 G HN 0.654 nan 8.290 nan 0.000 0.517 174 D N 0.488 120.881 120.400 -0.011 0.000 2.414 174 D HA 0.483 5.054 4.640 -0.114 0.000 0.242 174 D C 0.333 176.610 176.300 -0.039 0.000 1.129 174 D CA 0.346 54.343 54.000 -0.006 0.000 0.885 174 D CB 1.792 42.572 40.800 -0.033 0.000 1.198 174 D HN 0.260 nan 8.370 nan 0.000 0.437 175 V N 2.526 122.416 119.914 -0.041 0.000 2.531 175 V HA 0.332 4.383 4.120 -0.114 0.000 0.301 175 V C -0.042 175.965 176.094 -0.144 0.000 1.034 175 V CA -0.839 61.402 62.300 -0.099 0.000 0.865 175 V CB 2.093 33.840 31.823 -0.126 0.000 0.995 175 V HN 0.234 nan 8.190 nan 0.000 0.424 176 V N 5.278 125.103 119.914 -0.149 0.000 2.459 176 V HA 0.629 4.681 4.120 -0.114 0.000 0.295 176 V C -0.353 175.697 176.094 -0.074 0.000 1.029 176 V CA -0.588 61.645 62.300 -0.112 0.000 0.874 176 V CB 1.992 33.721 31.823 -0.156 0.000 0.985 176 V HN 0.607 nan 8.190 nan 0.000 0.438 177 V N 4.393 124.268 119.914 -0.063 0.000 2.588 177 V HA 0.646 4.698 4.120 -0.114 0.000 0.304 177 V C -0.981 175.121 176.094 0.013 0.000 1.042 177 V CA -0.586 61.613 62.300 -0.169 0.000 0.877 177 V CB 1.713 33.405 31.823 -0.219 0.000 0.996 177 V HN 1.056 nan 8.190 nan 0.000 0.425 178 W N 3.142 124.270 121.300 -0.286 0.000 3.022 178 W HA 0.967 5.555 4.660 -0.120 0.000 0.335 178 W C -0.138 176.192 176.519 -0.315 0.000 1.133 178 W CA -0.378 56.847 57.345 -0.200 0.000 1.219 178 W CB 1.626 31.070 29.460 -0.027 0.000 1.409 178 W HN 0.923 nan 8.180 nan 0.000 0.507 179 G N 0.260 109.039 108.800 -0.035 0.000 2.427 179 G HA2 0.592 4.484 3.960 -0.114 0.000 0.306 179 G HA3 0.592 4.484 3.960 -0.114 0.000 0.306 179 G C 0.249 175.180 174.900 0.051 0.000 1.280 179 G CA 0.091 45.091 45.100 -0.167 0.000 0.837 179 G HN 1.944 nan 8.290 nan 0.000 0.482 180 G N -0.116 108.738 108.800 0.090 0.000 2.611 180 G HA2 -0.340 3.551 3.960 -0.114 0.000 0.301 180 G HA3 -0.340 3.551 3.960 -0.114 0.000 0.301 180 G C 1.176 176.071 174.900 -0.008 0.000 1.233 180 G CA 1.604 46.755 45.100 0.086 0.000 0.993 180 G HN 1.292 nan 8.290 nan 0.000 0.553 181 E N 0.457 120.637 120.200 -0.033 0.000 2.160 181 E HA -0.102 4.180 4.350 -0.114 0.000 0.195 181 E C 2.553 178.945 176.600 -0.348 0.000 0.991 181 E CA 2.016 58.364 56.400 -0.085 0.000 0.810 181 E CB -0.231 29.452 29.700 -0.027 0.000 0.742 181 E HN 0.689 nan 8.360 nan 0.000 0.466 182 S N -0.522 114.852 115.700 -0.543 0.000 2.577 182 S HA 0.122 4.524 4.470 -0.114 0.000 0.219 182 S C 1.426 175.760 174.600 -0.445 0.000 0.962 182 S CA -0.164 57.262 58.200 -1.290 0.000 0.921 182 S CB 0.421 63.079 63.200 -0.903 0.000 0.789 182 S HN 0.075 nan 8.310 nan 0.000 0.497 183 R N 2.022 122.453 120.500 -0.114 0.000 2.117 183 R HA 0.081 4.352 4.340 -0.114 0.000 0.243 183 R C 1.352 177.769 176.300 0.195 0.000 1.143 183 R CA 1.651 57.806 56.100 0.092 0.000 0.968 183 R CB -0.884 29.414 30.300 -0.004 0.000 0.863 183 R HN 0.556 nan 8.270 nan 0.000 0.444 184 L N 0.203 121.499 121.223 0.122 0.000 2.741 184 L HA 0.284 4.556 4.340 -0.114 0.000 0.237 184 L C -0.083 176.903 176.870 0.192 0.000 1.178 184 L CA -0.649 54.283 54.840 0.154 0.000 0.973 184 L CB -0.083 42.038 42.059 0.103 0.000 1.255 184 L HN 0.045 nan 8.230 nan 0.000 0.498 185 F N -0.512 119.379 119.950 -0.099 0.000 2.518 185 F HA 0.016 4.474 4.527 -0.116 0.000 0.359 185 F C 0.687 176.294 175.800 -0.322 0.000 1.118 185 F CA -0.821 56.988 58.000 -0.319 0.000 1.287 185 F CB 0.384 38.965 39.000 -0.698 0.000 1.132 185 F HN -0.083 nan 8.300 nan 0.000 0.587 186 Y N 2.821 122.993 120.300 -0.212 0.000 2.480 186 Y HA 0.102 4.583 4.550 -0.116 0.000 0.338 186 Y C 0.721 176.383 175.900 -0.397 0.000 1.220 186 Y CA 0.182 58.107 58.100 -0.292 0.000 1.430 186 Y CB 0.271 38.556 38.460 -0.291 0.000 1.311 186 Y HN 0.397 nan 8.280 nan 0.000 0.575 187 H N -0.073 118.803 119.070 -0.325 0.000 2.967 187 H HA 0.786 5.272 4.556 -0.116 0.000 0.318 187 H C -0.866 174.277 175.328 -0.307 0.000 1.375 187 H CA -1.025 54.752 56.048 -0.453 0.000 1.132 187 H CB 1.416 30.870 29.762 -0.514 0.000 1.848 187 H HN 0.802 nan 8.280 nan 0.000 0.524 188 G N 0.030 108.719 108.800 -0.185 0.000 2.495 188 G HA2 0.427 4.318 3.960 -0.114 0.000 0.294 188 G HA3 0.427 4.318 3.960 -0.114 0.000 0.294 188 G C -1.974 173.027 174.900 0.169 0.000 1.397 188 G CA -0.735 44.403 45.100 0.062 0.000 0.790 188 G HN 0.439 nan 8.290 nan 0.000 0.486 189 I N 1.064 121.771 120.570 0.228 0.000 2.466 189 I HA 0.327 4.429 4.170 -0.114 0.000 0.289 189 I C 0.188 176.379 176.117 0.124 0.000 1.026 189 I CA -0.530 60.882 61.300 0.187 0.000 1.078 189 I CB 1.535 39.624 38.000 0.148 0.000 1.249 189 I HN 0.567 nan 8.210 nan 0.000 0.429 190 Q N 6.060 125.903 119.800 0.071 0.000 2.368 190 Q HA 0.284 4.555 4.340 -0.114 0.000 0.237 190 Q C -2.211 173.825 176.000 0.059 0.000 0.987 190 Q CA -1.601 54.234 55.803 0.054 0.000 0.896 190 Q CB 0.126 28.882 28.738 0.030 0.000 1.241 190 Q HN 0.286 nan 8.270 nan 0.000 0.485 191 P HA -0.146 nan 4.420 nan 0.000 0.257 191 P C -0.800 176.530 177.300 0.050 0.000 1.162 191 P CA 0.231 63.372 63.100 0.069 0.000 0.762 191 P CB 0.174 31.905 31.700 0.052 0.000 0.753 192 L N 5.070 126.330 121.223 0.062 0.000 2.513 192 L HA 0.012 4.284 4.340 -0.114 0.000 0.272 192 L C 0.615 177.501 176.870 0.026 0.000 1.187 192 L CA 0.645 55.502 54.840 0.027 0.000 0.895 192 L CB -0.172 41.913 42.059 0.042 0.000 1.147 192 L HN 0.258 nan 8.230 nan 0.000 0.483 193 K N 4.454 124.864 120.400 0.016 0.000 2.295 193 K HA 0.455 4.707 4.320 -0.114 0.000 0.270 193 K C 0.069 176.683 176.600 0.025 0.000 1.011 193 K CA -0.278 56.022 56.287 0.021 0.000 0.953 193 K CB 0.594 33.106 32.500 0.020 0.000 0.956 193 K HN 0.786 nan 8.250 nan 0.000 0.477 194 A N 1.518 124.356 122.820 0.030 0.000 2.425 194 A HA 0.549 4.801 4.320 -0.114 0.000 0.242 194 A C 0.531 178.145 177.584 0.049 0.000 1.077 194 A CA 0.694 52.754 52.037 0.038 0.000 0.781 194 A CB 0.238 19.260 19.000 0.037 0.000 1.020 194 A HN 0.829 nan 8.150 nan 0.000 0.494 195 G N -1.057 107.784 108.800 0.069 0.000 2.321 195 G HA2 0.489 4.381 3.960 -0.114 0.000 0.296 195 G HA3 0.489 4.381 3.960 -0.114 0.000 0.296 195 G C -1.537 173.465 174.900 0.171 0.000 1.287 195 G CA -0.259 44.904 45.100 0.104 0.000 0.846 195 G HN 1.498 nan 8.290 nan 0.000 0.508 196 F N 0.694 120.658 119.950 0.023 0.000 2.578 196 F HA 0.796 5.320 4.527 -0.004 0.000 0.311 196 F C -1.021 174.806 175.800 0.045 0.000 1.094 196 F CA -0.762 57.253 58.000 0.025 0.000 0.923 196 F CB 2.350 41.350 39.000 0.001 0.000 1.230 196 F HN 0.680 nan 8.300 nan 0.000 0.450 197 H N 6.978 125.349 119.070 -1.166 0.000 2.759 197 H HA 0.342 4.793 4.556 -0.175 0.000 0.354 197 H C -2.336 172.259 175.328 -1.221 0.000 1.074 197 H CA -1.963 53.554 56.048 -0.886 0.000 1.226 197 H CB 3.123 32.615 29.762 -0.449 0.000 1.648 197 H HN 0.405 nan 8.280 nan 0.000 0.529 198 P HA -0.111 nan 4.420 nan 0.000 0.219 198 P C 1.183 178.402 177.300 -0.135 0.000 1.146 198 P CA 0.874 63.736 63.100 -0.396 0.000 0.808 198 P CB 0.746 32.319 31.700 -0.212 0.000 0.779 199 L N -0.936 120.313 121.223 0.043 0.000 2.463 199 L HA 0.085 4.357 4.340 -0.114 0.000 0.219 199 L C 2.159 179.081 176.870 0.087 0.000 1.088 199 L CA 1.561 56.451 54.840 0.083 0.000 0.849 199 L CB -0.499 41.615 42.059 0.091 0.000 1.012 199 L HN 0.098 nan 8.230 nan 0.000 0.468 200 T N -4.688 109.889 114.554 0.039 0.000 3.003 200 T HA 0.218 4.500 4.350 -0.114 0.000 0.261 200 T C 1.308 175.969 174.700 -0.064 0.000 1.003 200 T CA -0.222 61.888 62.100 0.018 0.000 0.917 200 T CB 0.882 69.702 68.868 -0.080 0.000 1.084 200 T HN -0.044 nan 8.240 nan 0.000 0.522 201 I N 2.285 122.762 120.570 -0.156 0.000 4.856 201 I HA -0.299 3.802 4.170 -0.114 0.000 0.039 201 I C 0.570 176.646 176.117 -0.068 0.000 0.634 201 I CA 2.478 63.706 61.300 -0.120 0.000 0.417 201 I CB -2.016 36.034 38.000 0.085 0.000 0.446 201 I HN 0.660 nan 8.210 nan 0.000 0.151 202 D N 1.702 122.087 120.400 -0.024 0.000 2.571 202 D HA 0.402 4.973 4.640 -0.114 0.000 0.239 202 D C 0.218 176.467 176.300 -0.086 0.000 1.267 202 D CA 0.319 54.314 54.000 -0.009 0.000 0.823 202 D CB -0.167 40.654 40.800 0.035 0.000 1.056 202 D HN 0.751 nan 8.370 nan 0.000 0.494 203 C N -1.385 117.807 119.300 -0.180 0.000 3.323 203 C HA 0.832 5.224 4.460 -0.114 0.000 0.324 203 C C -0.861 173.946 174.990 -0.305 0.000 1.428 203 C CA -1.270 57.591 59.018 -0.262 0.000 1.368 203 C CB 1.781 29.252 27.740 -0.447 0.000 1.731 203 C HN 0.273 nan 8.230 nan 0.000 0.455 204 R N 0.350 120.697 120.500 -0.255 0.000 2.562 204 R HA 0.691 4.962 4.340 -0.114 0.000 0.298 204 R C -1.948 174.271 176.300 -0.134 0.000 0.961 204 R CA -0.314 55.679 56.100 -0.177 0.000 0.881 204 R CB 1.204 31.426 30.300 -0.130 0.000 1.159 204 R HN 0.861 nan 8.270 nan 0.000 0.450 205 Y N 1.871 122.199 120.300 0.048 0.000 2.468 205 Y HA 0.388 4.916 4.550 -0.037 0.000 0.342 205 Y C 0.212 176.161 175.900 0.081 0.000 1.021 205 Y CA -0.822 57.331 58.100 0.089 0.000 1.079 205 Y CB 2.185 40.682 38.460 0.061 0.000 1.226 205 Y HN 0.556 nan 8.280 nan 0.000 0.460 206 N N 2.830 121.717 118.700 0.311 0.000 2.260 206 N HA 0.412 5.084 4.740 -0.114 0.000 0.293 206 N C -2.207 173.341 175.510 0.062 0.000 1.058 206 N CA -0.417 52.727 53.050 0.157 0.000 0.824 206 N CB 1.562 40.174 38.487 0.209 0.000 1.551 206 N HN 0.699 nan 8.380 nan 0.000 0.475 207 L N 2.312 123.492 121.223 -0.071 0.000 2.305 207 L HA 0.406 4.677 4.340 -0.114 0.000 0.284 207 L C -0.203 176.496 176.870 -0.285 0.000 1.013 207 L CA -0.559 54.119 54.840 -0.270 0.000 0.819 207 L CB 1.843 43.626 42.059 -0.459 0.000 1.227 207 L HN 0.448 nan 8.230 nan 0.000 0.417 208 T N 3.200 117.561 114.554 -0.321 0.000 2.821 208 T HA 0.485 4.767 4.350 -0.114 0.000 0.307 208 T C -0.380 174.151 174.700 -0.280 0.000 1.034 208 T CA -0.285 61.682 62.100 -0.221 0.000 0.953 208 T CB 0.143 68.942 68.868 -0.115 0.000 0.968 208 T HN 0.078 nan 8.240 nan 0.000 0.462 209 F N 3.252 123.179 119.950 -0.038 0.000 2.404 209 F HA 0.612 5.070 4.527 -0.115 0.000 0.345 209 F C 1.211 177.085 175.800 0.123 0.000 1.110 209 F CA -0.698 57.336 58.000 0.057 0.000 1.130 209 F CB 0.957 40.029 39.000 0.120 0.000 1.129 209 F HN 0.234 nan 8.300 nan 0.000 0.500 210 R N 1.102 121.779 120.500 0.295 0.000 2.764 210 R HA 0.329 4.600 4.340 -0.114 0.000 0.270 210 R C -1.411 174.985 176.300 0.160 0.000 1.014 210 R CA -1.190 55.057 56.100 0.245 0.000 0.904 210 R CB 2.136 32.484 30.300 0.080 0.000 1.236 210 R HN 0.561 nan 8.270 nan 0.000 0.466 211 Q N 1.057 120.955 119.800 0.165 0.000 2.431 211 Q HA 0.372 4.643 4.340 -0.114 0.000 0.249 211 Q C -0.419 175.537 176.000 -0.074 0.000 1.025 211 Q CA -0.143 55.685 55.803 0.042 0.000 0.835 211 Q CB 1.557 30.369 28.738 0.123 0.000 1.207 211 Q HN 0.855 nan 8.270 nan 0.000 0.490 212 A N 3.186 125.863 122.820 -0.238 0.000 2.095 212 A HA 0.323 4.574 4.320 -0.114 0.000 0.212 212 A C 0.808 178.214 177.584 -0.296 0.000 1.162 212 A CA 0.855 52.579 52.037 -0.521 0.000 0.753 212 A CB 0.309 18.474 19.000 -1.391 0.000 0.840 212 A HN 0.722 nan 8.150 nan 0.000 0.468 213 G N -1.413 107.304 108.800 -0.138 0.000 2.971 213 G HA2 0.532 4.424 3.960 -0.114 0.000 0.235 213 G HA3 0.532 4.424 3.960 -0.114 0.000 0.235 213 G C -0.598 174.301 174.900 -0.001 0.000 1.351 213 G CA -0.304 44.774 45.100 -0.036 0.000 1.039 213 G HN 0.220 nan 8.290 nan 0.000 0.563 214 K N 0.000 120.414 120.400 0.023 0.000 2.780 214 K HA 0.000 4.252 4.320 -0.114 0.000 0.191 214 K CA 0.000 56.300 56.287 0.022 0.000 0.838 214 K CB 0.000 32.509 32.500 0.016 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543