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 2oi4_1_X DATA FIRST_RESID 32 DATA SEQUENCE EPLESQYQVG PLLGSGGFGS VYSGIRVSDN LPVAIKHVEK DRISDWGELP DATA SEQUENCE NGTRVPMEVV LLKKVSSGFS GVIRLLDWFE RPDSFVLILE RPEPVQDLFD DATA SEQUENCE FITERGALQE ELARSFFWQV LEAVRHCHNC GVLHRDIKDE NILIDLNRGE DATA SEQUENCE LKLIDFGSGA LLKDTVYTDF DGTRVYSPPE WIRYHRYHGR SAAVWSLGIL DATA SEQUENCE LYDMVCGDIP FEHDEEIIGG QVFFRQRVSS ECQHLIRWCL ALRPSDRPTF DATA SEQUENCE EEIQNHPWMQ DVLLPQETAE IHLHS 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 32 E HA 0.000 nan 4.350 nan 0.000 0.291 32 E C 0.000 176.624 176.600 0.040 0.000 1.382 32 E CA 0.000 56.440 56.400 0.067 0.000 0.976 32 E CB 0.000 29.717 29.700 0.029 0.000 0.812 33 P HA 0.203 nan 4.420 nan 0.000 0.274 33 P C 0.773 177.977 177.300 -0.161 0.000 1.264 33 P CA -0.247 62.811 63.100 -0.070 0.000 0.795 33 P CB 0.514 32.170 31.700 -0.072 0.000 1.064 34 L N -1.689 119.322 121.223 -0.353 0.000 2.500 34 L HA 0.256 4.599 4.340 0.006 0.000 0.219 34 L C 1.454 178.212 176.870 -0.187 0.000 1.057 34 L CA 1.029 55.538 54.840 -0.550 0.000 0.854 34 L CB -0.628 40.669 42.059 -1.270 0.000 1.078 34 L HN 0.251 nan 8.230 nan 0.000 0.480 35 E N 0.378 120.489 120.200 -0.149 0.000 2.511 35 E HA -0.069 4.285 4.350 0.006 0.000 0.196 35 E C 1.889 178.454 176.600 -0.060 0.000 1.066 35 E CA 0.834 57.191 56.400 -0.072 0.000 0.871 35 E CB 0.165 29.823 29.700 -0.071 0.000 0.863 35 E HN 0.795 nan 8.360 nan 0.000 0.520 36 S N 0.087 115.738 115.700 -0.083 0.000 2.404 36 S HA -0.082 4.391 4.470 0.006 0.000 0.223 36 S C 1.887 176.412 174.600 -0.125 0.000 1.040 36 S CA 0.257 58.408 58.200 -0.082 0.000 0.957 36 S CB -0.002 63.156 63.200 -0.070 0.000 0.826 36 S HN 0.149 nan 8.310 nan 0.000 0.491 37 Q N -0.284 119.402 119.800 -0.191 0.000 2.224 37 Q HA 0.094 4.438 4.340 0.006 0.000 0.203 37 Q C -0.483 175.118 176.000 -0.666 0.000 0.970 37 Q CA 0.861 56.410 55.803 -0.422 0.000 0.865 37 Q CB 0.010 28.428 28.738 -0.533 0.000 0.922 37 Q HN 0.688 nan 8.270 nan 0.000 0.445 38 Y N -0.149 120.132 120.300 -0.032 0.000 2.376 38 Y HA 0.254 4.808 4.550 0.006 0.000 0.340 38 Y C -0.266 175.620 175.900 -0.023 0.000 0.965 38 Y CA -0.958 57.134 58.100 -0.014 0.000 1.078 38 Y CB 1.445 39.899 38.460 -0.011 0.000 1.193 38 Y HN -0.145 nan 8.280 nan 0.000 0.452 39 Q N 3.903 123.772 119.800 0.115 0.000 2.406 39 Q HA 0.360 4.704 4.340 0.006 0.000 0.242 39 Q C -0.989 175.064 176.000 0.087 0.000 1.036 39 Q CA -0.549 55.297 55.803 0.071 0.000 0.904 39 Q CB 0.659 29.423 28.738 0.044 0.000 1.244 39 Q HN 0.652 nan 8.270 nan 0.000 0.478 40 V N 3.390 123.337 119.914 0.056 0.000 2.673 40 V HA 0.265 4.388 4.120 0.006 0.000 0.303 40 V C 0.994 177.123 176.094 0.059 0.000 1.046 40 V CA 0.475 62.796 62.300 0.036 0.000 1.126 40 V CB 0.637 32.419 31.823 -0.068 0.000 0.934 40 V HN 0.864 nan 8.190 nan 0.000 0.487 41 G N 4.300 113.169 108.800 0.115 0.000 3.212 41 G HA2 0.717 4.680 3.960 0.006 0.000 0.188 41 G HA3 0.717 4.680 3.960 0.006 0.000 0.188 41 G C -2.806 172.212 174.900 0.198 0.000 1.254 41 G CA -1.018 44.157 45.100 0.126 0.000 0.957 41 G HN 0.628 nan 8.290 nan 0.000 0.596 42 P HA 0.273 nan 4.420 nan 0.000 0.274 42 P C -0.413 177.002 177.300 0.192 0.000 1.237 42 P CA -0.595 62.611 63.100 0.177 0.000 0.793 42 P CB 1.137 32.896 31.700 0.099 0.000 0.977 43 L N 2.056 123.331 121.223 0.086 0.000 2.559 43 L HA -0.053 4.291 4.340 0.006 0.000 0.274 43 L C 1.187 177.990 176.870 -0.112 0.000 1.205 43 L CA 0.683 55.371 54.840 -0.254 0.000 0.907 43 L CB -0.472 41.422 42.059 -0.273 0.000 1.153 43 L HN 0.320 nan 8.230 nan 0.000 0.490 44 L N 4.629 125.783 121.223 -0.114 0.000 2.249 44 L HA 0.379 4.723 4.340 0.006 0.000 0.207 44 L C 1.107 177.972 176.870 -0.007 0.000 1.090 44 L CA 0.568 55.392 54.840 -0.027 0.000 0.802 44 L CB -0.466 41.593 42.059 0.000 0.000 0.947 44 L HN 0.876 nan 8.230 nan 0.000 0.453 45 G N -1.105 107.686 108.800 -0.014 0.000 2.313 45 G HA2 0.404 4.368 3.960 0.006 0.000 0.296 45 G HA3 0.404 4.368 3.960 0.006 0.000 0.296 45 G C -1.626 173.339 174.900 0.109 0.000 1.356 45 G CA 0.085 45.225 45.100 0.067 0.000 0.833 45 G HN 0.043 nan 8.290 nan 0.000 0.552 46 S N -1.614 114.140 115.700 0.089 0.000 2.547 46 S HA 0.980 5.454 4.470 0.006 0.000 0.270 46 S C 0.038 174.341 174.600 -0.496 0.000 1.150 46 S CA 0.516 58.608 58.200 -0.181 0.000 0.850 46 S CB 1.666 64.765 63.200 -0.169 0.000 1.118 46 S HN 2.647 nan 8.310 nan 0.000 0.461 47 G N 0.444 108.570 108.800 -1.123 0.000 2.565 47 G HA2 0.506 4.470 3.960 0.006 0.000 0.142 47 G HA3 0.506 4.470 3.960 0.006 0.000 0.142 47 G C 0.635 175.063 174.900 -0.786 0.000 1.181 47 G CA 0.172 44.782 45.100 -0.816 0.000 1.066 47 G HN 1.483 nan 8.290 nan 0.000 0.530 48 G N 0.123 108.601 108.800 -0.538 0.000 2.471 48 G HA2 0.155 4.118 3.960 0.006 0.000 0.219 48 G HA3 0.155 4.118 3.960 0.006 0.000 0.219 48 G C 1.507 176.269 174.900 -0.230 0.000 1.125 48 G CA 1.587 46.514 45.100 -0.287 0.000 0.775 48 G HN 0.731 nan 8.290 nan 0.000 0.548 49 F N 0.113 120.018 119.950 -0.076 0.000 2.748 49 F HA 0.423 4.954 4.527 0.006 0.000 0.299 49 F C 1.282 177.060 175.800 -0.037 0.000 1.154 49 F CA -0.311 57.646 58.000 -0.072 0.000 1.446 49 F CB -0.375 38.581 39.000 -0.073 0.000 1.112 49 F HN 0.366 nan 8.300 nan 0.000 0.584 50 G N 0.070 108.709 108.800 -0.268 0.000 2.378 50 G HA2 0.055 4.018 3.960 0.006 0.000 0.198 50 G HA3 0.055 4.018 3.960 0.006 0.000 0.198 50 G C -1.012 173.836 174.900 -0.087 0.000 1.223 50 G CA -0.475 44.584 45.100 -0.069 0.000 1.088 50 G HN 0.355 nan 8.290 nan 0.000 0.530 51 S N -0.714 115.055 115.700 0.114 0.000 2.519 51 S HA 0.676 5.149 4.470 0.006 0.000 0.309 51 S C -0.239 174.470 174.600 0.181 0.000 1.100 51 S CA -0.437 57.816 58.200 0.088 0.000 1.059 51 S CB 1.866 65.103 63.200 0.060 0.000 1.008 51 S HN 1.182 nan 8.310 nan 0.000 0.478 52 V N 4.170 124.126 119.914 0.070 0.000 2.417 52 V HA 0.505 4.628 4.120 0.006 0.000 0.291 52 V C -1.271 174.761 176.094 -0.104 0.000 1.024 52 V CA -0.611 61.750 62.300 0.101 0.000 0.861 52 V CB 0.629 32.518 31.823 0.109 0.000 0.985 52 V HN 0.842 nan 8.190 nan 0.000 0.436 53 Y N 1.435 121.813 120.300 0.130 0.000 2.509 53 Y HA 0.524 5.077 4.550 0.005 0.000 0.341 53 Y C 0.752 176.696 175.900 0.072 0.000 1.038 53 Y CA -0.575 57.585 58.100 0.100 0.000 1.089 53 Y CB 2.049 40.576 38.460 0.112 0.000 1.241 53 Y HN 0.561 nan 8.280 nan 0.000 0.468 54 S N 0.789 116.622 115.700 0.221 0.000 2.548 54 S HA 0.699 5.172 4.470 0.006 0.000 0.277 54 S C 0.059 174.754 174.600 0.159 0.000 1.315 54 S CA 0.060 58.349 58.200 0.150 0.000 1.050 54 S CB 0.001 63.268 63.200 0.113 0.000 0.918 54 S HN 0.938 nan 8.310 nan 0.000 0.497 55 G N 2.815 111.690 108.800 0.125 0.000 2.788 55 G HA2 0.701 4.664 3.960 0.006 0.000 0.293 55 G HA3 0.701 4.664 3.960 0.006 0.000 0.293 55 G C -1.730 173.249 174.900 0.133 0.000 1.392 55 G CA -0.669 44.508 45.100 0.128 0.000 0.810 55 G HN 0.707 nan 8.290 nan 0.000 0.508 56 I N 0.045 120.713 120.570 0.163 0.000 2.569 56 I HA 0.405 4.578 4.170 0.006 0.000 0.290 56 I C 0.087 176.333 176.117 0.215 0.000 1.088 56 I CA -0.732 60.659 61.300 0.151 0.000 1.047 56 I CB 2.575 40.632 38.000 0.094 0.000 1.237 56 I HN 0.413 nan 8.210 nan 0.000 0.421 57 R N 4.089 124.721 120.500 0.219 0.000 2.401 57 R HA 0.218 4.561 4.340 0.006 0.000 0.299 57 R C 0.573 176.860 176.300 -0.020 0.000 1.064 57 R CA -0.061 56.105 56.100 0.109 0.000 1.000 57 R CB 1.005 31.385 30.300 0.133 0.000 0.973 57 R HN 0.586 nan 8.270 nan 0.000 0.438 58 V N 2.974 122.814 119.914 -0.123 0.000 2.427 58 V HA -0.231 3.893 4.120 0.006 0.000 0.248 58 V C 2.238 178.294 176.094 -0.063 0.000 1.051 58 V CA 2.093 64.346 62.300 -0.078 0.000 1.048 58 V CB -0.247 31.516 31.823 -0.100 0.000 0.666 58 V HN 0.934 nan 8.190 nan 0.000 0.456 59 S N 1.218 116.865 115.700 -0.089 0.000 2.377 59 S HA -0.247 4.226 4.470 0.006 0.000 0.224 59 S C 1.540 176.126 174.600 -0.024 0.000 1.042 59 S CA 2.354 60.521 58.200 -0.056 0.000 1.086 59 S CB -0.307 62.860 63.200 -0.056 0.000 0.995 59 S HN 0.884 nan 8.310 nan 0.000 0.428 60 D N -1.214 119.181 120.400 -0.008 0.000 2.540 60 D HA 0.190 4.834 4.640 0.006 0.000 0.229 60 D C 0.004 176.317 176.300 0.021 0.000 1.250 60 D CA 0.035 54.040 54.000 0.009 0.000 0.817 60 D CB -0.684 40.126 40.800 0.017 0.000 1.060 60 D HN 0.463 nan 8.370 nan 0.000 0.508 61 N N -0.110 118.604 118.700 0.023 0.000 2.909 61 N HA -0.201 4.543 4.740 0.006 0.000 0.242 61 N C -0.080 175.461 175.510 0.052 0.000 0.975 61 N CA 0.325 53.396 53.050 0.035 0.000 0.921 61 N CB -1.672 36.833 38.487 0.029 0.000 1.112 61 N HN 0.348 nan 8.380 nan 0.000 0.581 62 L N 3.366 124.627 121.223 0.064 0.000 2.513 62 L HA 0.187 4.530 4.340 0.006 0.000 0.272 62 L C -1.652 175.275 176.870 0.096 0.000 1.187 62 L CA -0.556 54.332 54.840 0.079 0.000 0.895 62 L CB 0.274 42.387 42.059 0.090 0.000 1.147 62 L HN -0.059 nan 8.230 nan 0.000 0.483 63 P HA 0.103 nan 4.420 nan 0.000 0.267 63 P C -1.012 176.340 177.300 0.088 0.000 1.209 63 P CA 0.025 63.174 63.100 0.080 0.000 0.763 63 P CB 0.828 32.564 31.700 0.060 0.000 0.816 64 V N 0.334 120.305 119.914 0.096 0.000 3.126 64 V HA 0.966 5.090 4.120 0.006 0.000 0.314 64 V C -0.791 175.336 176.094 0.054 0.000 1.138 64 V CA -1.570 60.772 62.300 0.071 0.000 1.034 64 V CB 1.802 33.664 31.823 0.065 0.000 1.075 64 V HN 0.597 nan 8.190 nan 0.000 0.442 65 A N 2.229 125.067 122.820 0.030 0.000 2.342 65 A HA 0.922 5.245 4.320 0.006 0.000 0.323 65 A C -0.750 176.848 177.584 0.023 0.000 1.125 65 A CA -0.711 51.353 52.037 0.045 0.000 0.785 65 A CB 0.990 20.011 19.000 0.036 0.000 1.221 65 A HN 0.937 nan 8.150 nan 0.000 0.463 66 I N 2.015 122.635 120.570 0.082 0.000 2.439 66 I HA 0.367 4.540 4.170 0.006 0.000 0.283 66 I C -0.216 176.000 176.117 0.166 0.000 1.023 66 I CA -0.292 61.038 61.300 0.051 0.000 1.100 66 I CB 1.729 39.759 38.000 0.050 0.000 1.238 66 I HN 0.649 nan 8.210 nan 0.000 0.445 67 K N 6.082 126.513 120.400 0.052 0.000 2.413 67 K HA 0.480 4.803 4.320 0.006 0.000 0.257 67 K C -1.106 175.508 176.600 0.023 0.000 0.946 67 K CA -0.576 55.790 56.287 0.133 0.000 0.823 67 K CB 1.141 33.711 32.500 0.116 0.000 1.109 67 K HN 0.582 nan 8.250 nan 0.000 0.427 68 H N 1.894 121.085 119.070 0.201 0.000 2.492 68 H HA 0.424 4.983 4.556 0.005 0.000 0.345 68 H C -1.204 174.207 175.328 0.138 0.000 1.136 68 H CA -0.840 55.313 56.048 0.175 0.000 1.202 68 H CB 2.284 32.154 29.762 0.180 0.000 1.524 68 H HN 0.251 nan 8.280 nan 0.000 0.506 69 V N 3.268 123.325 119.914 0.239 0.000 2.668 69 V HA 0.113 4.236 4.120 0.006 0.000 0.304 69 V C -0.560 175.633 176.094 0.165 0.000 1.071 69 V CA -0.695 61.696 62.300 0.152 0.000 0.894 69 V CB 2.054 33.923 31.823 0.076 0.000 1.008 69 V HN 0.799 nan 8.190 nan 0.000 0.425 70 E N 4.391 124.663 120.200 0.121 0.000 2.414 70 E HA 0.088 4.441 4.350 0.006 0.000 0.263 70 E C 0.573 177.270 176.600 0.161 0.000 1.000 70 E CA 0.009 56.484 56.400 0.126 0.000 0.914 70 E CB 1.066 30.817 29.700 0.086 0.000 0.948 70 E HN 0.581 nan 8.360 nan 0.000 0.444 71 K N 2.202 122.738 120.400 0.226 0.000 2.044 71 K HA -0.212 4.112 4.320 0.006 0.000 0.210 71 K C 1.262 178.049 176.600 0.311 0.000 1.049 71 K CA 1.592 58.094 56.287 0.358 0.000 0.927 71 K CB -0.008 32.742 32.500 0.415 0.000 0.713 71 K HN 0.429 nan 8.250 nan 0.000 0.443 72 D N 0.282 120.807 120.400 0.208 0.000 2.239 72 D HA -0.160 4.483 4.640 0.006 0.000 0.202 72 D C 1.281 177.659 176.300 0.130 0.000 0.993 72 D CA 1.235 55.330 54.000 0.158 0.000 0.874 72 D CB -0.012 40.849 40.800 0.102 0.000 0.922 72 D HN 0.168 nan 8.370 nan 0.000 0.464 73 R N -0.427 120.133 120.500 0.099 0.000 2.356 73 R HA 0.283 4.626 4.340 0.006 0.000 0.234 73 R C 0.154 176.457 176.300 0.006 0.000 0.929 73 R CA -0.130 55.996 56.100 0.044 0.000 1.084 73 R CB 0.522 30.831 30.300 0.014 0.000 1.105 73 R HN 0.138 nan 8.270 nan 0.000 0.515 74 I N 1.518 122.101 120.570 0.021 0.000 2.291 74 I HA 0.012 4.186 4.170 0.006 0.000 0.290 74 I C 1.129 177.198 176.117 -0.080 0.000 1.050 74 I CA -0.099 61.101 61.300 -0.165 0.000 1.245 74 I CB 1.742 39.439 38.000 -0.504 0.000 1.405 74 I HN 0.140 nan 8.210 nan 0.000 0.478 75 S N 2.792 118.430 115.700 -0.104 0.000 2.395 75 S HA 0.005 4.478 4.470 0.006 0.000 0.225 75 S C 0.378 174.979 174.600 0.003 0.000 1.027 75 S CA 0.378 58.574 58.200 -0.007 0.000 0.965 75 S CB -0.078 63.113 63.200 -0.015 0.000 0.812 75 S HN 0.574 nan 8.310 nan 0.000 0.482 76 D N 0.200 120.487 120.400 -0.188 0.000 2.492 76 D HA 0.562 5.205 4.640 0.006 0.000 0.248 76 D C -1.702 174.410 176.300 -0.314 0.000 1.101 76 D CA -0.318 53.594 54.000 -0.147 0.000 0.840 76 D CB 0.937 41.655 40.800 -0.137 0.000 1.209 76 D HN 0.291 nan 8.370 nan 0.000 0.524 77 W N 1.689 122.939 121.300 -0.082 0.000 2.761 77 W HA 0.717 5.380 4.660 0.005 0.000 0.340 77 W C 0.556 177.011 176.519 -0.106 0.000 1.072 77 W CA -0.654 56.627 57.345 -0.107 0.000 1.215 77 W CB 2.171 31.589 29.460 -0.070 0.000 1.420 77 W HN 0.384 nan 8.180 nan 0.000 0.519 78 G N 0.489 109.358 108.800 0.116 0.000 3.105 78 G HA2 0.759 4.723 3.960 0.006 0.000 0.277 78 G HA3 0.759 4.723 3.960 0.006 0.000 0.277 78 G C -1.585 173.333 174.900 0.030 0.000 1.375 78 G CA -0.857 44.258 45.100 0.025 0.000 0.962 78 G HN 0.466 nan 8.290 nan 0.000 0.541 79 E N -1.037 119.159 120.200 -0.007 0.000 2.321 79 E HA 0.509 4.863 4.350 0.006 0.000 0.281 79 E C -2.153 174.432 176.600 -0.025 0.000 0.910 79 E CA -0.813 55.585 56.400 -0.003 0.000 0.770 79 E CB 2.153 31.864 29.700 0.018 0.000 1.225 79 E HN 0.275 nan 8.360 nan 0.000 0.417 80 L N 4.912 126.117 121.223 -0.029 0.000 2.329 80 L HA 0.428 4.772 4.340 0.006 0.000 0.279 80 L C -1.679 175.183 176.870 -0.014 0.000 1.014 80 L CA -2.314 52.502 54.840 -0.040 0.000 0.814 80 L CB 1.241 43.344 42.059 0.074 0.000 1.257 80 L HN 0.551 nan 8.230 nan 0.000 0.424 81 P HA -0.334 nan 4.420 nan 0.000 0.236 81 P C 1.193 178.495 177.300 0.004 0.000 1.136 81 P CA 1.868 64.963 63.100 -0.008 0.000 0.948 81 P CB 0.119 31.812 31.700 -0.012 0.000 0.766 82 N N -0.476 118.232 118.700 0.014 0.000 1.997 82 N HA -0.090 4.653 4.740 0.006 0.000 0.198 82 N C 0.748 176.276 175.510 0.030 0.000 1.063 82 N CA 2.462 55.527 53.050 0.026 0.000 0.860 82 N CB -0.744 37.769 38.487 0.043 0.000 1.063 82 N HN 0.243 nan 8.380 nan 0.000 0.424 83 G N -0.961 107.863 108.800 0.040 0.000 2.445 83 G HA2 0.102 4.065 3.960 0.006 0.000 0.233 83 G HA3 0.102 4.065 3.960 0.006 0.000 0.233 83 G C -0.368 174.566 174.900 0.056 0.000 1.308 83 G CA 0.043 45.166 45.100 0.038 0.000 1.179 83 G HN 0.788 nan 8.290 nan 0.000 0.637 84 T N -2.369 112.232 114.554 0.079 0.000 2.618 84 T HA 0.753 5.107 4.350 0.006 0.000 0.286 84 T C -0.105 174.659 174.700 0.107 0.000 1.027 84 T CA -0.965 61.194 62.100 0.097 0.000 1.063 84 T CB 1.773 70.724 68.868 0.138 0.000 1.440 84 T HN 0.428 nan 8.240 nan 0.000 0.505 85 R N 0.950 121.538 120.500 0.147 0.000 2.198 85 R HA 0.640 4.984 4.340 0.006 0.000 0.339 85 R C -0.597 175.862 176.300 0.265 0.000 1.020 85 R CA -0.449 55.757 56.100 0.176 0.000 0.864 85 R CB 0.344 30.711 30.300 0.111 0.000 1.105 85 R HN 0.652 nan 8.270 nan 0.000 0.463 86 V N 2.008 121.973 119.914 0.084 0.000 3.074 86 V HA 0.668 4.791 4.120 0.006 0.000 0.314 86 V C -2.587 173.257 176.094 -0.417 0.000 1.117 86 V CA -3.244 58.860 62.300 -0.327 0.000 1.014 86 V CB 1.835 33.286 31.823 -0.620 0.000 1.057 86 V HN 0.597 nan 8.190 nan 0.000 0.438 87 P HA 0.111 nan 4.420 nan 0.000 0.265 87 P C 0.745 177.722 177.300 -0.538 0.000 1.193 87 P CA 0.026 62.586 63.100 -0.900 0.000 0.765 87 P CB 0.393 31.510 31.700 -0.971 0.000 0.823 88 M N 3.860 123.226 119.600 -0.390 0.000 2.146 88 M HA -0.283 4.200 4.480 0.006 0.000 0.256 88 M C 1.751 177.889 176.300 -0.270 0.000 1.075 88 M CA 1.934 57.078 55.300 -0.259 0.000 1.082 88 M CB -0.935 31.556 32.600 -0.182 0.000 1.355 88 M HN 0.493 nan 8.290 nan 0.000 0.402 89 E N -0.997 119.016 120.200 -0.311 0.000 2.085 89 E HA -0.190 4.163 4.350 0.006 0.000 0.194 89 E C 1.755 178.180 176.600 -0.291 0.000 0.994 89 E CA 1.891 58.141 56.400 -0.249 0.000 0.801 89 E CB -0.124 29.441 29.700 -0.226 0.000 0.743 89 E HN 0.460 nan 8.360 nan 0.000 0.453 90 V N 0.469 120.133 119.914 -0.417 0.000 2.343 90 V HA -0.236 3.887 4.120 0.006 0.000 0.247 90 V C 2.421 178.288 176.094 -0.378 0.000 1.051 90 V CA 1.401 63.407 62.300 -0.491 0.000 1.036 90 V CB -0.213 31.100 31.823 -0.850 0.000 0.654 90 V HN 0.219 nan 8.190 nan 0.000 0.451 91 V N -0.136 119.585 119.914 -0.323 0.000 2.343 91 V HA -0.262 3.861 4.120 0.006 0.000 0.247 91 V C 2.282 178.262 176.094 -0.191 0.000 1.051 91 V CA 2.020 64.187 62.300 -0.221 0.000 1.036 91 V CB -0.533 31.188 31.823 -0.169 0.000 0.654 91 V HN 0.442 nan 8.190 nan 0.000 0.451 92 L N -0.854 120.253 121.223 -0.193 0.000 1.994 92 L HA -0.188 4.156 4.340 0.006 0.000 0.208 92 L C 2.455 179.137 176.870 -0.314 0.000 1.071 92 L CA 1.564 56.291 54.840 -0.189 0.000 0.745 92 L CB -0.667 41.330 42.059 -0.104 0.000 0.892 92 L HN 0.270 nan 8.230 nan 0.000 0.431 93 L N -0.219 120.784 121.223 -0.367 0.000 2.042 93 L HA -0.259 4.085 4.340 0.006 0.000 0.210 93 L C 2.704 179.412 176.870 -0.270 0.000 1.076 93 L CA 1.482 56.075 54.840 -0.412 0.000 0.749 93 L CB -0.492 41.383 42.059 -0.307 0.000 0.893 93 L HN 0.228 nan 8.230 nan 0.000 0.432 94 K N -0.025 120.251 120.400 -0.207 0.000 2.147 94 K HA -0.191 4.133 4.320 0.006 0.000 0.205 94 K C 2.119 178.646 176.600 -0.122 0.000 1.049 94 K CA 1.270 57.478 56.287 -0.132 0.000 0.936 94 K CB 0.003 32.439 32.500 -0.106 0.000 0.722 94 K HN 0.233 nan 8.250 nan 0.000 0.446 95 K N 0.313 120.623 120.400 -0.151 0.000 2.217 95 K HA -0.072 4.251 4.320 0.006 0.000 0.202 95 K C 1.750 178.265 176.600 -0.142 0.000 1.051 95 K CA 1.044 57.254 56.287 -0.129 0.000 0.952 95 K CB 0.311 32.737 32.500 -0.123 0.000 0.736 95 K HN 0.090 nan 8.250 nan 0.000 0.453 96 V N -3.432 116.371 119.914 -0.184 0.000 3.650 96 V HA 0.137 4.261 4.120 0.006 0.000 0.271 96 V C 1.111 177.238 176.094 0.055 0.000 1.281 96 V CA 0.454 62.687 62.300 -0.112 0.000 1.120 96 V CB 0.879 32.575 31.823 -0.211 0.000 0.856 96 V HN -0.040 nan 8.190 nan 0.000 0.443 97 S N 0.852 116.527 115.700 -0.042 0.000 2.605 97 S HA 0.271 4.744 4.470 0.006 0.000 0.217 97 S C 0.872 175.466 174.600 -0.009 0.000 0.958 97 S CA 0.079 58.262 58.200 -0.028 0.000 0.919 97 S CB -0.125 63.038 63.200 -0.062 0.000 0.780 97 S HN 0.608 nan 8.310 nan 0.000 0.507 98 S N 1.847 117.556 115.700 0.014 0.000 2.499 98 S HA 0.618 5.092 4.470 0.006 0.000 0.279 98 S C 0.813 175.397 174.600 -0.026 0.000 1.219 98 S CA -0.288 57.902 58.200 -0.016 0.000 1.062 98 S CB 1.072 64.263 63.200 -0.015 0.000 0.978 98 S HN 0.647 nan 8.310 nan 0.000 0.489 99 G N 2.421 111.142 108.800 -0.132 0.000 2.791 99 G HA2 -0.234 3.729 3.960 0.006 0.000 0.256 99 G HA3 -0.234 3.729 3.960 0.006 0.000 0.256 99 G C -0.556 174.226 174.900 -0.197 0.000 1.380 99 G CA -0.590 44.353 45.100 -0.261 0.000 0.904 99 G HN 0.491 nan 8.290 nan 0.000 0.563 100 F N 1.382 121.295 119.950 -0.062 0.000 2.506 100 F HA 0.552 5.083 4.527 0.006 0.000 0.351 100 F C 1.318 176.993 175.800 -0.209 0.000 1.136 100 F CA 0.203 58.144 58.000 -0.098 0.000 1.298 100 F CB 1.336 40.296 39.000 -0.066 0.000 1.145 100 F HN 1.130 nan 8.300 nan 0.000 0.593 101 S N -0.201 115.494 115.700 -0.009 0.000 2.636 101 S HA 0.537 5.011 4.470 0.006 0.000 0.266 101 S C -0.069 174.460 174.600 -0.119 0.000 1.147 101 S CA -0.555 57.505 58.200 -0.233 0.000 0.815 101 S CB 1.032 63.808 63.200 -0.706 0.000 1.119 101 S HN 0.854 nan 8.310 nan 0.000 0.470 102 G N 0.343 109.065 108.800 -0.130 0.000 3.424 102 G HA2 0.449 4.412 3.960 0.006 0.000 0.263 102 G HA3 0.449 4.412 3.960 0.006 0.000 0.263 102 G C 0.276 175.159 174.900 -0.030 0.000 1.310 102 G CA 0.319 45.370 45.100 -0.081 0.000 1.089 102 G HN 1.489 nan 8.290 nan 0.000 0.534 103 V N -1.722 118.199 119.914 0.010 0.000 2.581 103 V HA 0.555 4.678 4.120 0.006 0.000 0.303 103 V C 0.105 176.241 176.094 0.072 0.000 1.041 103 V CA -1.715 60.653 62.300 0.113 0.000 0.907 103 V CB 1.684 33.648 31.823 0.234 0.000 0.994 103 V HN -0.000 nan 8.190 nan 0.000 0.442 104 I N 4.124 124.750 120.570 0.092 0.000 2.662 104 I HA 0.194 4.367 4.170 0.006 0.000 0.285 104 I C 1.062 177.197 176.117 0.030 0.000 1.161 104 I CA 0.667 62.001 61.300 0.056 0.000 1.415 104 I CB -0.096 37.937 38.000 0.055 0.000 1.385 104 I HN 0.772 nan 8.210 nan 0.000 0.552 105 R N 4.913 125.424 120.500 0.017 0.000 2.441 105 R HA 0.316 4.660 4.340 0.006 0.000 0.284 105 R C -0.339 175.956 176.300 -0.007 0.000 1.070 105 R CA -0.950 55.147 56.100 -0.006 0.000 1.047 105 R CB 0.746 31.055 30.300 0.015 0.000 1.016 105 R HN 0.340 nan 8.270 nan 0.000 0.477 106 L N 4.256 125.459 121.223 -0.033 0.000 2.361 106 L HA 0.071 4.414 4.340 0.006 0.000 0.278 106 L C 0.332 177.221 176.870 0.032 0.000 1.113 106 L CA 0.620 55.457 54.840 -0.005 0.000 0.849 106 L CB 0.503 42.545 42.059 -0.029 0.000 1.155 106 L HN 0.700 nan 8.230 nan 0.000 0.452 107 L N 2.986 124.240 121.223 0.051 0.000 2.354 107 L HA 0.386 4.729 4.340 0.006 0.000 0.212 107 L C 0.090 177.006 176.870 0.077 0.000 1.091 107 L CA 0.138 55.019 54.840 0.068 0.000 0.828 107 L CB -0.080 42.033 42.059 0.091 0.000 0.973 107 L HN 0.629 nan 8.230 nan 0.000 0.461 108 D N -1.721 118.728 120.400 0.081 0.000 2.755 108 D HA 0.296 4.940 4.640 0.006 0.000 0.277 108 D C -2.111 174.233 176.300 0.073 0.000 1.261 108 D CA -0.333 53.666 54.000 -0.002 0.000 0.759 108 D CB 1.563 42.355 40.800 -0.013 0.000 1.279 108 D HN -0.003 nan 8.370 nan 0.000 0.420 109 W N 0.926 122.028 121.300 -0.330 0.000 3.248 109 W HA 0.676 5.340 4.660 0.006 0.000 0.311 109 W C -2.189 174.044 176.519 -0.476 0.000 1.258 109 W CA -0.998 56.222 57.345 -0.209 0.000 1.191 109 W CB 0.104 29.529 29.460 -0.059 0.000 1.389 109 W HN 0.307 nan 8.180 nan 0.000 0.561 110 F N 1.650 121.717 119.950 0.196 0.000 2.561 110 F HA 0.318 4.848 4.527 0.005 0.000 0.313 110 F C 0.052 175.961 175.800 0.182 0.000 1.126 110 F CA -0.895 57.105 58.000 0.001 0.000 0.918 110 F CB 2.503 41.492 39.000 -0.019 0.000 1.199 110 F HN 0.350 nan 8.300 nan 0.000 0.444 111 E N 3.729 124.043 120.200 0.191 0.000 2.174 111 E HA 0.486 4.840 4.350 0.006 0.000 0.282 111 E C -0.663 175.892 176.600 -0.074 0.000 0.992 111 E CA -0.525 55.811 56.400 -0.105 0.000 0.803 111 E CB 1.002 30.664 29.700 -0.063 0.000 1.090 111 E HN 0.618 nan 8.360 nan 0.000 0.396 112 R N 3.608 124.018 120.500 -0.151 0.000 2.828 112 R HA 0.278 4.621 4.340 0.006 0.000 0.264 112 R C -1.749 174.498 176.300 -0.090 0.000 1.022 112 R CA -1.930 54.131 56.100 -0.066 0.000 1.021 112 R CB 0.805 31.099 30.300 -0.009 0.000 1.163 112 R HN 0.389 nan 8.270 nan 0.000 0.494 113 P HA -0.191 nan 4.420 nan 0.000 0.216 113 P C -0.106 177.188 177.300 -0.010 0.000 1.157 113 P CA 1.556 64.643 63.100 -0.021 0.000 0.880 113 P CB 0.251 31.948 31.700 -0.005 0.000 0.791 114 D N -1.874 118.528 120.400 0.004 0.000 2.479 114 D HA 0.143 4.786 4.640 0.006 0.000 0.218 114 D C 0.374 176.713 176.300 0.065 0.000 1.177 114 D CA 0.351 54.375 54.000 0.040 0.000 0.830 114 D CB 0.547 41.372 40.800 0.043 0.000 1.014 114 D HN 0.247 nan 8.370 nan 0.000 0.503 115 S N -0.942 114.768 115.700 0.017 0.000 2.636 115 S HA 0.614 5.087 4.470 0.006 0.000 0.268 115 S C -1.214 173.334 174.600 -0.087 0.000 1.159 115 S CA -0.900 57.343 58.200 0.072 0.000 0.815 115 S CB 1.408 64.697 63.200 0.148 0.000 1.130 115 S HN -0.099 nan 8.310 nan 0.000 0.471 116 F N 0.535 120.576 119.950 0.153 0.000 2.480 116 F HA 0.694 5.224 4.527 0.004 0.000 0.329 116 F C -0.355 175.516 175.800 0.118 0.000 1.091 116 F CA -0.722 57.380 58.000 0.170 0.000 0.972 116 F CB 2.291 41.354 39.000 0.106 0.000 1.150 116 F HN 0.489 nan 8.300 nan 0.000 0.467 117 V N 4.687 124.783 119.914 0.305 0.000 2.409 117 V HA 0.443 4.567 4.120 0.006 0.000 0.291 117 V C -0.724 175.521 176.094 0.253 0.000 1.020 117 V CA -0.736 61.619 62.300 0.092 0.000 0.848 117 V CB 1.368 33.153 31.823 -0.065 0.000 0.990 117 V HN 0.386 nan 8.190 nan 0.000 0.430 118 L N 5.866 127.163 121.223 0.123 0.000 2.307 118 L HA 0.564 4.908 4.340 0.006 0.000 0.284 118 L C -0.149 176.742 176.870 0.035 0.000 1.023 118 L CA -0.364 54.557 54.840 0.135 0.000 0.810 118 L CB 1.589 43.692 42.059 0.072 0.000 1.231 118 L HN 0.403 nan 8.230 nan 0.000 0.423 119 I N 4.681 125.266 120.570 0.024 0.000 2.336 119 I HA 0.475 4.648 4.170 0.006 0.000 0.292 119 I C -0.198 175.907 176.117 -0.019 0.000 0.991 119 I CA -0.394 60.850 61.300 -0.093 0.000 1.227 119 I CB 1.074 38.920 38.000 -0.258 0.000 1.366 119 I HN 0.420 nan 8.210 nan 0.000 0.466 120 L N 4.675 125.887 121.223 -0.018 0.000 2.409 120 L HA 0.408 4.751 4.340 0.006 0.000 0.262 120 L C 0.378 177.261 176.870 0.021 0.000 0.992 120 L CA -0.752 54.094 54.840 0.010 0.000 0.817 120 L CB 2.260 44.326 42.059 0.012 0.000 1.350 120 L HN 0.504 nan 8.230 nan 0.000 0.411 121 E N 1.631 121.851 120.200 0.033 0.000 2.467 121 E HA 0.043 4.396 4.350 0.006 0.000 0.264 121 E C -0.401 176.218 176.600 0.033 0.000 1.020 121 E CA 0.351 56.776 56.400 0.041 0.000 0.945 121 E CB 0.678 30.403 29.700 0.042 0.000 0.942 121 E HN 0.273 nan 8.360 nan 0.000 0.449 122 R N 3.583 124.106 120.500 0.038 0.000 2.473 122 R HA 0.300 4.643 4.340 0.006 0.000 0.303 122 R C -2.671 173.646 176.300 0.028 0.000 1.002 122 R CA -1.923 54.196 56.100 0.032 0.000 0.884 122 R CB 0.966 31.291 30.300 0.042 0.000 1.173 122 R HN 0.226 nan 8.270 nan 0.000 0.464 123 P HA 0.115 nan 4.420 nan 0.000 0.272 123 P C -1.338 175.975 177.300 0.022 0.000 1.230 123 P CA -0.204 62.904 63.100 0.013 0.000 0.788 123 P CB 0.767 32.465 31.700 -0.004 0.000 0.949 124 E N 1.086 121.300 120.200 0.025 0.000 2.311 124 E HA 0.287 4.641 4.350 0.006 0.000 0.281 124 E C -2.551 174.068 176.600 0.031 0.000 0.905 124 E CA -1.889 54.529 56.400 0.031 0.000 0.778 124 E CB 1.294 31.014 29.700 0.034 0.000 1.240 124 E HN 0.340 nan 8.360 nan 0.000 0.410 125 P HA 0.154 nan 4.420 nan 0.000 0.272 125 P C -1.010 176.317 177.300 0.045 0.000 1.223 125 P CA -0.437 62.690 63.100 0.045 0.000 0.784 125 P CB 1.185 32.916 31.700 0.053 0.000 0.923 126 V N 1.600 121.541 119.914 0.045 0.000 2.876 126 V HA 0.421 4.545 4.120 0.006 0.000 0.312 126 V C -0.975 175.152 176.094 0.055 0.000 1.085 126 V CA -0.540 61.781 62.300 0.034 0.000 0.945 126 V CB 2.058 33.890 31.823 0.014 0.000 1.017 126 V HN 0.694 nan 8.190 nan 0.000 0.428 127 Q N 2.672 122.507 119.800 0.057 0.000 2.347 127 Q HA 0.420 4.763 4.340 0.006 0.000 0.271 127 Q C -1.316 174.716 176.000 0.053 0.000 1.064 127 Q CA -0.782 55.077 55.803 0.095 0.000 0.800 127 Q CB 2.097 30.956 28.738 0.201 0.000 1.304 127 Q HN 1.008 nan 8.270 nan 0.000 0.438 128 D N 1.556 121.998 120.400 0.069 0.000 2.357 128 D HA -0.032 4.611 4.640 0.006 0.000 0.242 128 D C 0.741 177.104 176.300 0.106 0.000 1.153 128 D CA -0.452 53.579 54.000 0.052 0.000 0.918 128 D CB 0.824 41.659 40.800 0.059 0.000 1.181 128 D HN 0.461 nan 8.370 nan 0.000 0.435 129 L N 1.754 123.015 121.223 0.063 0.000 2.217 129 L HA 0.059 4.402 4.340 0.006 0.000 0.211 129 L C 1.628 178.641 176.870 0.239 0.000 1.107 129 L CA 1.250 56.157 54.840 0.112 0.000 0.783 129 L CB -0.929 41.142 42.059 0.020 0.000 0.919 129 L HN 0.650 nan 8.230 nan 0.000 0.442 130 F N 0.325 120.332 119.950 0.097 0.000 2.075 130 F HA -0.250 4.281 4.527 0.007 0.000 0.297 130 F C 2.317 178.193 175.800 0.127 0.000 1.113 130 F CA 2.180 60.244 58.000 0.107 0.000 1.218 130 F CB -0.513 38.528 39.000 0.068 0.000 0.984 130 F HN 0.220 nan 8.300 nan 0.000 0.472 131 D N -0.433 120.013 120.400 0.077 0.000 2.104 131 D HA -0.262 4.382 4.640 0.006 0.000 0.194 131 D C 2.224 178.528 176.300 0.007 0.000 0.994 131 D CA 1.720 55.717 54.000 -0.006 0.000 0.830 131 D CB -0.377 40.497 40.800 0.123 0.000 0.959 131 D HN 0.381 nan 8.370 nan 0.000 0.452 132 F N 1.260 121.193 119.950 -0.028 0.000 2.113 132 F HA -0.122 4.409 4.527 0.006 0.000 0.297 132 F C 2.306 178.097 175.800 -0.016 0.000 1.103 132 F CA 1.106 59.114 58.000 0.014 0.000 1.248 132 F CB -0.223 38.830 39.000 0.088 0.000 0.999 132 F HN -0.128 nan 8.300 nan 0.000 0.475 133 I N -0.321 120.376 120.570 0.212 0.000 2.226 133 I HA -0.307 3.866 4.170 0.006 0.000 0.245 133 I C 2.238 178.279 176.117 -0.127 0.000 1.100 133 I CA 1.657 62.989 61.300 0.052 0.000 1.374 133 I CB -0.884 37.186 38.000 0.117 0.000 1.057 133 I HN 0.137 nan 8.210 nan 0.000 0.413 134 T N 0.193 114.589 114.554 -0.263 0.000 2.665 134 T HA -0.290 4.063 4.350 0.006 0.000 0.268 134 T C 1.810 176.399 174.700 -0.186 0.000 1.035 134 T CA 2.041 63.968 62.100 -0.288 0.000 1.151 134 T CB -0.325 68.266 68.868 -0.463 0.000 0.862 134 T HN 0.557 nan 8.240 nan 0.000 0.438 135 E N 0.846 120.936 120.200 -0.183 0.000 2.076 135 E HA -0.089 4.264 4.350 0.006 0.000 0.190 135 E C 2.101 178.583 176.600 -0.197 0.000 0.979 135 E CA 0.749 57.049 56.400 -0.167 0.000 0.807 135 E CB 0.008 29.618 29.700 -0.149 0.000 0.761 135 E HN 0.399 nan 8.360 nan 0.000 0.454 136 R N 0.190 120.521 120.500 -0.282 0.000 2.312 136 R HA 0.199 4.542 4.340 0.006 0.000 0.205 136 R C 0.952 177.154 176.300 -0.163 0.000 0.904 136 R CA 0.309 56.244 56.100 -0.276 0.000 1.052 136 R CB 0.730 30.730 30.300 -0.500 0.000 1.014 136 R HN 0.278 nan 8.270 nan 0.000 0.503 137 G N 1.263 109.988 108.800 -0.126 0.000 2.697 137 G HA2 -0.304 3.659 3.960 0.006 0.000 0.240 137 G HA3 -0.304 3.659 3.960 0.006 0.000 0.240 137 G C -0.231 174.642 174.900 -0.045 0.000 1.346 137 G CA -0.503 44.551 45.100 -0.075 0.000 0.887 137 G HN 0.429 nan 8.290 nan 0.000 0.569 138 A N -0.501 122.298 122.820 -0.035 0.000 2.587 138 A HA 0.449 4.773 4.320 0.006 0.000 0.235 138 A C 1.015 178.591 177.584 -0.013 0.000 1.044 138 A CA 0.735 52.756 52.037 -0.027 0.000 0.754 138 A CB -0.289 18.681 19.000 -0.050 0.000 0.968 138 A HN 1.322 nan 8.150 nan 0.000 0.509 139 L N 2.862 124.089 121.223 0.007 0.000 2.349 139 L HA 0.171 4.514 4.340 0.006 0.000 0.275 139 L C 0.893 177.750 176.870 -0.021 0.000 1.115 139 L CA -0.335 54.504 54.840 -0.002 0.000 0.820 139 L CB 0.392 42.448 42.059 -0.005 0.000 1.135 139 L HN 0.768 nan 8.230 nan 0.000 0.445 140 Q N 1.813 121.595 119.800 -0.030 0.000 2.333 140 Q HA -0.079 4.264 4.340 0.006 0.000 0.299 140 Q C 0.877 176.874 176.000 -0.006 0.000 1.067 140 Q CA 0.237 56.036 55.803 -0.006 0.000 0.943 140 Q CB 0.852 29.613 28.738 0.037 0.000 1.233 140 Q HN 0.567 nan 8.270 nan 0.000 0.401 141 E N 1.890 122.135 120.200 0.076 0.000 2.130 141 E HA -0.291 4.062 4.350 0.006 0.000 0.196 141 E C 1.591 178.261 176.600 0.117 0.000 0.998 141 E CA 1.343 57.878 56.400 0.225 0.000 0.806 141 E CB 0.091 29.995 29.700 0.341 0.000 0.738 141 E HN 0.654 nan 8.360 nan 0.000 0.459 142 E N 0.674 120.866 120.200 -0.013 0.000 2.110 142 E HA -0.217 4.136 4.350 0.006 0.000 0.193 142 E C 2.123 178.577 176.600 -0.243 0.000 0.988 142 E CA 0.757 57.094 56.400 -0.105 0.000 0.804 142 E CB 0.045 29.751 29.700 0.010 0.000 0.745 142 E HN 0.137 nan 8.360 nan 0.000 0.458 143 L N 0.395 121.351 121.223 -0.444 0.000 2.095 143 L HA 0.108 4.451 4.340 0.006 0.000 0.204 143 L C 2.269 178.836 176.870 -0.505 0.000 1.080 143 L CA 1.844 56.231 54.840 -0.755 0.000 0.759 143 L CB -0.566 40.809 42.059 -1.140 0.000 0.914 143 L HN 0.129 nan 8.230 nan 0.000 0.439 144 A N 0.099 122.805 122.820 -0.191 0.000 1.948 144 A HA -0.294 4.029 4.320 0.006 0.000 0.220 144 A C 2.557 180.329 177.584 0.313 0.000 1.177 144 A CA 2.080 54.190 52.037 0.121 0.000 0.636 144 A CB -0.762 18.379 19.000 0.235 0.000 0.815 144 A HN 0.560 nan 8.150 nan 0.000 0.449 145 R N -0.514 120.060 120.500 0.122 0.000 2.075 145 R HA -0.116 4.227 4.340 0.006 0.000 0.232 145 R C 2.481 178.843 176.300 0.103 0.000 1.126 145 R CA 1.905 57.934 56.100 -0.120 0.000 0.963 145 R CB -0.380 29.514 30.300 -0.677 0.000 0.858 145 R HN 0.516 nan 8.270 nan 0.000 0.435 146 S N -0.327 115.404 115.700 0.050 0.000 2.368 146 S HA -0.087 4.387 4.470 0.006 0.000 0.224 146 S C 1.857 176.684 174.600 0.378 0.000 1.029 146 S CA 0.892 59.180 58.200 0.146 0.000 0.988 146 S CB -0.362 62.860 63.200 0.035 0.000 0.838 146 S HN 0.462 nan 8.310 nan 0.000 0.462 147 F N 0.085 120.085 119.950 0.084 0.000 2.051 147 F HA -0.053 4.478 4.527 0.006 0.000 0.296 147 F C 2.194 178.091 175.800 0.161 0.000 1.122 147 F CA 1.245 59.291 58.000 0.077 0.000 1.201 147 F CB -0.453 38.573 39.000 0.043 0.000 0.978 147 F HN 0.268 nan 8.300 nan 0.000 0.472 148 F N 0.448 120.587 119.950 0.316 0.000 2.126 148 F HA -0.297 4.233 4.527 0.005 0.000 0.299 148 F C 2.344 178.248 175.800 0.174 0.000 1.096 148 F CA 1.533 59.673 58.000 0.234 0.000 1.255 148 F CB -0.740 38.463 39.000 0.339 0.000 0.997 148 F HN 0.140 nan 8.300 nan 0.000 0.479 149 W N 1.390 122.754 121.300 0.107 0.000 2.333 149 W HA -0.271 4.392 4.660 0.006 0.000 0.316 149 W C 2.157 178.614 176.519 -0.104 0.000 1.215 149 W CA 2.315 59.647 57.345 -0.022 0.000 1.278 149 W CB -0.835 28.633 29.460 0.014 0.000 1.154 149 W HN 0.185 nan 8.180 nan 0.000 0.486 150 Q N -0.148 119.720 119.800 0.113 0.000 2.135 150 Q HA -0.197 4.146 4.340 0.006 0.000 0.204 150 Q C 2.129 178.007 176.000 -0.204 0.000 0.981 150 Q CA 1.979 57.760 55.803 -0.036 0.000 0.856 150 Q CB -0.553 28.196 28.738 0.018 0.000 0.902 150 Q HN 0.164 nan 8.270 nan 0.000 0.425 151 V N 1.096 120.868 119.914 -0.237 0.000 2.343 151 V HA -0.263 3.860 4.120 0.006 0.000 0.247 151 V C 2.188 177.998 176.094 -0.473 0.000 1.051 151 V CA 1.497 63.599 62.300 -0.330 0.000 1.036 151 V CB -0.474 31.168 31.823 -0.301 0.000 0.654 151 V HN 0.320 nan 8.190 nan 0.000 0.451 152 L N -0.416 120.439 121.223 -0.613 0.000 2.046 152 L HA -0.142 4.202 4.340 0.006 0.000 0.208 152 L C 2.781 179.258 176.870 -0.655 0.000 1.077 152 L CA 1.452 55.858 54.840 -0.723 0.000 0.747 152 L CB -0.587 41.008 42.059 -0.773 0.000 0.896 152 L HN 0.328 nan 8.230 nan 0.000 0.432 153 E N 0.070 119.924 120.200 -0.578 0.000 2.085 153 E HA -0.253 4.100 4.350 0.006 0.000 0.194 153 E C 2.264 178.709 176.600 -0.258 0.000 0.994 153 E CA 1.436 57.598 56.400 -0.397 0.000 0.801 153 E CB -0.287 29.234 29.700 -0.299 0.000 0.743 153 E HN 0.520 nan 8.360 nan 0.000 0.453 154 A N 1.149 123.826 122.820 -0.239 0.000 1.902 154 A HA -0.136 4.187 4.320 0.006 0.000 0.217 154 A C 2.622 180.131 177.584 -0.125 0.000 1.181 154 A CA 1.516 53.476 52.037 -0.128 0.000 0.623 154 A CB -0.612 18.307 19.000 -0.135 0.000 0.818 154 A HN 0.137 nan 8.150 nan 0.000 0.443 155 V N -0.143 119.571 119.914 -0.333 0.000 2.379 155 V HA -0.213 3.910 4.120 0.006 0.000 0.245 155 V C 2.583 178.348 176.094 -0.549 0.000 1.044 155 V CA 1.986 64.018 62.300 -0.446 0.000 1.036 155 V CB -0.818 30.596 31.823 -0.682 0.000 0.664 155 V HN 0.511 nan 8.190 nan 0.000 0.453 156 R N -0.505 119.622 120.500 -0.621 0.000 2.081 156 R HA -0.218 4.126 4.340 0.006 0.000 0.235 156 R C 2.337 178.578 176.300 -0.099 0.000 1.131 156 R CA 1.984 57.842 56.100 -0.403 0.000 0.960 156 R CB -0.631 29.472 30.300 -0.329 0.000 0.856 156 R HN 0.637 nan 8.270 nan 0.000 0.436 157 H N 0.508 119.496 119.070 -0.136 0.000 2.289 157 H HA -0.180 4.379 4.556 0.006 0.000 0.296 157 H C 2.013 177.363 175.328 0.037 0.000 1.091 157 H CA 2.221 58.246 56.048 -0.038 0.000 1.274 157 H CB -0.426 29.313 29.762 -0.039 0.000 1.364 157 H HN 0.194 nan 8.280 nan 0.000 0.490 158 C N 0.347 119.635 119.300 -0.020 0.000 2.413 158 C HA -0.171 4.292 4.460 0.006 0.000 0.276 158 C C 2.603 177.662 174.990 0.115 0.000 1.236 158 C CA 1.301 60.349 59.018 0.051 0.000 1.735 158 C CB -1.287 26.637 27.740 0.307 0.000 2.031 158 C HN 0.712 nan 8.230 nan 0.000 0.474 159 H N 0.407 119.470 119.070 -0.012 0.000 2.387 159 H HA -0.126 4.434 4.556 0.006 0.000 0.299 159 H C 1.997 177.335 175.328 0.017 0.000 1.090 159 H CA 1.535 57.616 56.048 0.055 0.000 1.332 159 H CB -0.349 29.521 29.762 0.180 0.000 1.386 159 H HN 0.671 nan 8.280 nan 0.000 0.516 160 N N 0.196 118.950 118.700 0.090 0.000 2.223 160 N HA -0.124 4.619 4.740 0.006 0.000 0.185 160 N C 1.469 176.954 175.510 -0.042 0.000 1.016 160 N CA 0.947 54.008 53.050 0.019 0.000 0.863 160 N CB 0.023 38.512 38.487 0.003 0.000 0.983 160 N HN 0.229 nan 8.380 nan 0.000 0.429 161 C N 0.142 119.370 119.300 -0.120 0.000 2.539 161 C HA 0.235 4.698 4.460 0.006 0.000 0.271 161 C C 1.677 176.623 174.990 -0.073 0.000 1.412 161 C CA 0.212 59.150 59.018 -0.133 0.000 1.729 161 C CB -1.216 26.374 27.740 -0.250 0.000 1.739 161 C HN 0.684 nan 8.230 nan 0.000 0.570 162 G N 0.351 109.129 108.800 -0.037 0.000 2.136 162 G HA2 -0.195 3.768 3.960 0.006 0.000 0.242 162 G HA3 -0.195 3.768 3.960 0.006 0.000 0.242 162 G C -0.093 174.791 174.900 -0.026 0.000 0.989 162 G CA 0.294 45.378 45.100 -0.027 0.000 0.682 162 G HN 0.419 nan 8.290 nan 0.000 0.522 163 V N 0.708 120.612 119.914 -0.016 0.000 2.417 163 V HA 0.688 4.811 4.120 0.006 0.000 0.291 163 V C 0.142 176.262 176.094 0.043 0.000 1.024 163 V CA -0.899 61.419 62.300 0.029 0.000 0.861 163 V CB 1.746 33.603 31.823 0.057 0.000 0.985 163 V HN 0.382 nan 8.190 nan 0.000 0.436 164 L N 4.346 125.580 121.223 0.018 0.000 2.265 164 L HA 0.443 4.786 4.340 0.006 0.000 0.289 164 L C 1.327 178.248 176.870 0.084 0.000 1.033 164 L CA 0.194 55.043 54.840 0.015 0.000 0.814 164 L CB 0.777 42.794 42.059 -0.071 0.000 1.203 164 L HN 0.727 nan 8.230 nan 0.000 0.423 165 H N 5.057 124.138 119.070 0.019 0.000 2.321 165 H HA -0.057 4.502 4.556 0.006 0.000 0.300 165 H C 0.677 175.898 175.328 -0.178 0.000 1.087 165 H CA 1.976 57.924 56.048 -0.167 0.000 1.319 165 H CB 0.498 30.069 29.762 -0.318 0.000 1.379 165 H HN 0.741 nan 8.280 nan 0.000 0.501 166 R N -0.423 120.116 120.500 0.066 0.000 3.977 166 R HA -0.187 4.157 4.340 0.006 0.000 0.428 166 R C -0.518 175.804 176.300 0.036 0.000 1.079 166 R CA 1.150 57.260 56.100 0.016 0.000 1.269 166 R CB -1.557 28.686 30.300 -0.095 0.000 1.856 166 R HN 0.353 nan 8.270 nan 0.000 0.551 167 D N 0.206 120.718 120.400 0.188 0.000 3.078 167 D HA 0.244 4.887 4.640 0.006 0.000 0.363 167 D C -0.356 175.944 176.300 -0.000 0.000 1.391 167 D CA -0.301 53.731 54.000 0.054 0.000 0.754 167 D CB 0.240 40.978 40.800 -0.103 0.000 1.238 167 D HN 0.149 nan 8.370 nan 0.000 0.500 168 I N 2.212 122.700 120.570 -0.138 0.000 2.662 168 I HA 0.074 4.247 4.170 0.006 0.000 0.285 168 I C 0.635 176.507 176.117 -0.408 0.000 1.161 168 I CA 0.733 61.815 61.300 -0.362 0.000 1.415 168 I CB 0.093 37.940 38.000 -0.255 0.000 1.385 168 I HN 0.104 nan 8.210 nan 0.000 0.552 169 K N 3.293 123.417 120.400 -0.460 0.000 2.642 169 K HA 0.243 4.567 4.320 0.006 0.000 0.290 169 K C -0.244 176.206 176.600 -0.249 0.000 1.006 169 K CA -0.808 55.078 56.287 -0.667 0.000 0.869 169 K CB 0.863 32.600 32.500 -1.272 0.000 1.499 169 K HN 0.325 nan 8.250 nan 0.000 0.403 170 D N 0.669 121.053 120.400 -0.027 0.000 2.116 170 D HA -0.285 4.359 4.640 0.006 0.000 0.193 170 D C 1.267 177.597 176.300 0.050 0.000 0.998 170 D CA 1.747 55.807 54.000 0.099 0.000 0.836 170 D CB -0.253 40.712 40.800 0.276 0.000 0.951 170 D HN 0.733 nan 8.370 nan 0.000 0.449 171 E N -0.232 119.980 120.200 0.020 0.000 2.265 171 E HA -0.110 4.243 4.350 0.006 0.000 0.196 171 E C 0.719 177.257 176.600 -0.103 0.000 0.996 171 E CA 0.504 56.896 56.400 -0.013 0.000 0.832 171 E CB 0.004 29.616 29.700 -0.147 0.000 0.756 171 E HN 0.171 nan 8.360 nan 0.000 0.491 172 N N 0.118 118.723 118.700 -0.159 0.000 2.362 172 N HA 0.114 4.857 4.740 0.006 0.000 0.204 172 N C -0.703 174.701 175.510 -0.178 0.000 1.166 172 N CA 0.419 53.360 53.050 -0.181 0.000 0.831 172 N CB 0.415 38.787 38.487 -0.191 0.000 1.008 172 N HN 0.131 nan 8.380 nan 0.000 0.472 173 I N 1.170 121.652 120.570 -0.146 0.000 2.439 173 I HA 0.257 4.430 4.170 0.006 0.000 0.285 173 I C -0.537 175.491 176.117 -0.147 0.000 1.021 173 I CA -0.470 60.732 61.300 -0.163 0.000 1.091 173 I CB 1.864 39.756 38.000 -0.179 0.000 1.242 173 I HN -0.304 nan 8.210 nan 0.000 0.439 174 L N 6.973 128.108 121.223 -0.147 0.000 2.289 174 L HA 0.539 4.883 4.340 0.006 0.000 0.285 174 L C -0.358 176.396 176.870 -0.193 0.000 1.049 174 L CA -0.627 54.137 54.840 -0.127 0.000 0.804 174 L CB 1.452 43.461 42.059 -0.083 0.000 1.195 174 L HN 0.482 nan 8.230 nan 0.000 0.428 175 I N 2.716 123.163 120.570 -0.205 0.000 2.312 175 I HA 0.117 4.290 4.170 0.006 0.000 0.290 175 I C 0.107 176.153 176.117 -0.117 0.000 1.008 175 I CA -0.352 60.788 61.300 -0.267 0.000 1.226 175 I CB 1.229 39.007 38.000 -0.370 0.000 1.371 175 I HN 0.501 nan 8.210 nan 0.000 0.468 176 D N 7.144 127.486 120.400 -0.097 0.000 2.344 176 D HA 0.105 4.749 4.640 0.006 0.000 0.253 176 D C 0.901 177.206 176.300 0.009 0.000 1.255 176 D CA 0.100 54.083 54.000 -0.030 0.000 0.894 176 D CB 1.093 41.876 40.800 -0.028 0.000 1.067 176 D HN 0.486 nan 8.370 nan 0.000 0.492 177 L N 3.624 124.879 121.223 0.054 0.000 2.141 177 L HA -0.142 4.202 4.340 0.006 0.000 0.209 177 L C 1.817 178.798 176.870 0.185 0.000 1.094 177 L CA 0.579 55.492 54.840 0.122 0.000 0.763 177 L CB -0.200 41.944 42.059 0.142 0.000 0.908 177 L HN 0.330 nan 8.230 nan 0.000 0.437 178 N N 0.049 118.845 118.700 0.159 0.000 2.251 178 N HA -0.039 4.704 4.740 0.006 0.000 0.181 178 N C 1.815 177.463 175.510 0.230 0.000 1.019 178 N CA 0.955 54.143 53.050 0.229 0.000 0.862 178 N CB 0.017 38.566 38.487 0.102 0.000 0.992 178 N HN 0.214 nan 8.380 nan 0.000 0.429 179 R N -0.316 120.245 120.500 0.103 0.000 2.276 179 R HA 0.163 4.507 4.340 0.006 0.000 0.196 179 R C 0.777 177.094 176.300 0.029 0.000 0.961 179 R CA 0.544 56.676 56.100 0.053 0.000 1.024 179 R CB 0.185 30.490 30.300 0.008 0.000 0.940 179 R HN 0.205 nan 8.270 nan 0.000 0.480 180 G N 1.764 110.586 108.800 0.036 0.000 2.168 180 G HA2 -0.310 3.654 3.960 0.006 0.000 0.257 180 G HA3 -0.310 3.654 3.960 0.006 0.000 0.257 180 G C -0.354 174.552 174.900 0.009 0.000 0.997 180 G CA 0.256 45.382 45.100 0.042 0.000 0.708 180 G HN 0.391 nan 8.290 nan 0.000 0.520 181 E N -0.585 119.588 120.200 -0.045 0.000 2.175 181 E HA 0.586 4.940 4.350 0.006 0.000 0.278 181 E C -0.237 176.262 176.600 -0.168 0.000 0.969 181 E CA -0.958 55.390 56.400 -0.086 0.000 0.796 181 E CB 1.420 31.078 29.700 -0.070 0.000 1.104 181 E HN 0.094 nan 8.360 nan 0.000 0.395 182 L N 3.372 124.463 121.223 -0.221 0.000 2.334 182 L HA 0.325 4.668 4.340 0.006 0.000 0.277 182 L C -0.126 176.639 176.870 -0.175 0.000 1.075 182 L CA -0.059 54.613 54.840 -0.280 0.000 0.804 182 L CB 0.649 42.483 42.059 -0.375 0.000 1.174 182 L HN 0.306 nan 8.230 nan 0.000 0.438 183 K N 4.189 124.495 120.400 -0.156 0.000 2.443 183 K HA 0.463 4.787 4.320 0.006 0.000 0.252 183 K C -1.117 175.433 176.600 -0.084 0.000 0.933 183 K CA -0.665 55.566 56.287 -0.092 0.000 0.792 183 K CB 2.344 34.810 32.500 -0.056 0.000 1.185 183 K HN 0.431 nan 8.250 nan 0.000 0.425 184 L N 4.612 125.808 121.223 -0.045 0.000 2.367 184 L HA 0.376 4.719 4.340 0.006 0.000 0.275 184 L C 0.520 177.445 176.870 0.092 0.000 1.129 184 L CA -0.320 54.494 54.840 -0.043 0.000 0.839 184 L CB 0.227 42.258 42.059 -0.046 0.000 1.133 184 L HN 0.559 nan 8.230 nan 0.000 0.453 185 I N -0.721 119.857 120.570 0.014 0.000 3.002 185 I HA 0.588 4.762 4.170 0.006 0.000 0.310 185 I C -0.767 175.355 176.117 0.008 0.000 1.087 185 I CA -0.835 60.498 61.300 0.056 0.000 1.017 185 I CB 1.992 39.963 38.000 -0.047 0.000 1.226 185 I HN 0.497 nan 8.210 nan 0.000 0.443 186 D N 2.306 122.708 120.400 0.003 0.000 3.293 186 D HA -0.200 4.443 4.640 0.006 0.000 0.252 186 D C -0.585 175.463 176.300 -0.421 0.000 1.073 186 D CA 0.604 54.519 54.000 -0.141 0.000 0.957 186 D CB -1.055 39.614 40.800 -0.218 0.000 0.987 186 D HN 0.608 nan 8.370 nan 0.000 0.422 187 F N -0.271 119.496 119.950 -0.306 0.000 2.731 187 F HA 0.302 4.832 4.527 0.005 0.000 0.304 187 F C 2.388 177.991 175.800 -0.328 0.000 1.133 187 F CA 0.437 58.190 58.000 -0.411 0.000 1.380 187 F CB 0.515 39.371 39.000 -0.239 0.000 1.079 187 F HN 0.363 nan 8.300 nan 0.000 0.550 188 G N -1.118 107.587 108.800 -0.158 0.000 2.650 188 G HA2 -0.112 3.851 3.960 0.006 0.000 0.214 188 G HA3 -0.112 3.851 3.960 0.006 0.000 0.214 188 G C 1.323 176.110 174.900 -0.189 0.000 1.136 188 G CA 0.396 45.410 45.100 -0.143 0.000 0.789 188 G HN 0.272 nan 8.290 nan 0.000 0.536 189 S N 0.115 115.665 115.700 -0.250 0.000 2.602 189 S HA 0.397 4.870 4.470 0.006 0.000 0.240 189 S C 1.263 175.712 174.600 -0.251 0.000 0.992 189 S CA -0.202 57.839 58.200 -0.265 0.000 0.971 189 S CB 0.716 63.715 63.200 -0.335 0.000 0.855 189 S HN 0.500 nan 8.310 nan 0.000 0.481 190 G N 1.272 109.940 108.800 -0.219 0.000 2.553 190 G HA2 0.728 4.691 3.960 0.006 0.000 0.278 190 G HA3 0.728 4.691 3.960 0.006 0.000 0.278 190 G C -0.378 174.477 174.900 -0.075 0.000 1.349 190 G CA -0.024 44.987 45.100 -0.149 0.000 1.037 190 G HN 0.527 nan 8.290 nan 0.000 0.508 191 A N -1.647 121.163 122.820 -0.017 0.000 2.602 191 A HA 0.631 4.955 4.320 0.006 0.000 0.290 191 A C -0.559 177.063 177.584 0.064 0.000 1.114 191 A CA -0.791 51.272 52.037 0.042 0.000 0.683 191 A CB 0.573 19.656 19.000 0.139 0.000 1.281 191 A HN 0.735 nan 8.150 nan 0.000 0.416 192 L N 0.845 122.106 121.223 0.063 0.000 2.485 192 L HA 0.169 4.512 4.340 0.006 0.000 0.275 192 L C 0.246 177.182 176.870 0.109 0.000 1.207 192 L CA -0.279 54.589 54.840 0.048 0.000 0.855 192 L CB 0.090 42.158 42.059 0.015 0.000 1.114 192 L HN 0.685 nan 8.230 nan 0.000 0.485 193 L N 4.946 126.204 121.223 0.058 0.000 2.416 193 L HA 0.228 4.571 4.340 0.006 0.000 0.272 193 L C 0.082 176.987 176.870 0.058 0.000 1.161 193 L CA 0.549 55.434 54.840 0.075 0.000 0.845 193 L CB 0.138 42.160 42.059 -0.061 0.000 1.119 193 L HN 0.678 nan 8.230 nan 0.000 0.464 194 K N 2.005 122.449 120.400 0.072 0.000 2.466 194 K HA 0.477 4.800 4.320 0.006 0.000 0.260 194 K C -0.801 175.797 176.600 -0.002 0.000 1.011 194 K CA -0.883 55.381 56.287 -0.038 0.000 0.871 194 K CB 1.281 33.672 32.500 -0.182 0.000 1.404 194 K HN 0.354 nan 8.250 nan 0.000 0.450 195 D N 0.939 121.330 120.400 -0.014 0.000 2.349 195 D HA 0.001 4.644 4.640 0.006 0.000 0.214 195 D C 0.229 176.575 176.300 0.076 0.000 1.063 195 D CA 0.535 54.557 54.000 0.037 0.000 0.847 195 D CB 0.529 41.336 40.800 0.012 0.000 0.933 195 D HN 0.706 nan 8.370 nan 0.000 0.513 196 T N -1.806 112.729 114.554 -0.032 0.000 2.884 196 T HA 0.380 4.733 4.350 0.006 0.000 0.277 196 T C 0.483 175.031 174.700 -0.252 0.000 0.976 196 T CA -0.791 61.274 62.100 -0.057 0.000 0.956 196 T CB 2.035 70.823 68.868 -0.133 0.000 1.113 196 T HN -0.195 nan 8.240 nan 0.000 0.554 197 V N 1.014 120.733 119.914 -0.325 0.000 2.686 197 V HA 0.323 4.447 4.120 0.006 0.000 0.295 197 V C -1.207 174.542 176.094 -0.575 0.000 1.055 197 V CA -0.537 61.395 62.300 -0.614 0.000 1.050 197 V CB -0.199 31.377 31.823 -0.412 0.000 0.984 197 V HN 0.749 nan 8.190 nan 0.000 0.482 198 Y N 3.481 123.403 120.300 -0.630 0.000 2.361 198 Y HA 0.446 4.998 4.550 0.005 0.000 0.332 198 Y C 1.265 176.912 175.900 -0.422 0.000 1.101 198 Y CA -0.004 57.718 58.100 -0.630 0.000 1.137 198 Y CB 1.898 39.674 38.460 -1.140 0.000 1.207 198 Y HN 0.724 nan 8.280 nan 0.000 0.463 199 T N -3.438 111.135 114.554 0.031 0.000 3.043 199 T HA 0.119 4.472 4.350 0.006 0.000 0.272 199 T C -0.386 174.540 174.700 0.377 0.000 0.990 199 T CA -0.338 61.897 62.100 0.225 0.000 0.897 199 T CB -0.114 68.832 68.868 0.129 0.000 1.111 199 T HN 0.647 nan 8.240 nan 0.000 0.529 200 D N 0.408 120.965 120.400 0.262 0.000 2.350 200 D HA 0.549 5.193 4.640 0.006 0.000 0.245 200 D C -1.372 174.970 176.300 0.070 0.000 1.036 200 D CA -0.737 53.377 54.000 0.189 0.000 0.848 200 D CB 2.356 43.226 40.800 0.116 0.000 1.307 200 D HN 0.155 nan 8.370 nan 0.000 0.469 201 F N 0.775 120.478 119.950 -0.413 0.000 2.635 201 F HA 0.337 4.867 4.527 0.005 0.000 0.314 201 F C -1.760 173.776 175.800 -0.439 0.000 1.119 201 F CA -0.805 56.776 58.000 -0.699 0.000 1.000 201 F CB 2.378 40.285 39.000 -1.820 0.000 1.278 201 F HN 0.366 nan 8.300 nan 0.000 0.446 202 D N 3.144 122.826 120.400 -1.195 0.000 3.118 202 D HA 0.325 4.968 4.640 0.006 0.000 0.352 202 D C 0.206 175.916 176.300 -0.983 0.000 1.498 202 D CA 0.397 53.909 54.000 -0.814 0.000 0.759 202 D CB 0.089 40.661 40.800 -0.381 0.000 1.251 202 D HN 0.749 nan 8.370 nan 0.000 0.504 203 G N -0.950 106.722 108.800 -1.879 0.000 2.829 203 G HA2 0.380 4.343 3.960 0.006 0.000 0.173 203 G HA3 0.380 4.343 3.960 0.006 0.000 0.173 203 G C -0.138 174.512 174.900 -0.417 0.000 1.476 203 G CA -0.309 44.219 45.100 -0.953 0.000 1.072 203 G HN 0.174 nan 8.290 nan 0.000 0.577 204 T N 0.254 114.816 114.554 0.014 0.000 2.733 204 T HA 0.286 4.640 4.350 0.006 0.000 0.294 204 T C 1.358 176.279 174.700 0.368 0.000 0.956 204 T CA -0.346 61.845 62.100 0.152 0.000 0.987 204 T CB 1.854 70.782 68.868 0.101 0.000 0.920 204 T HN 0.479 nan 8.240 nan 0.000 0.470 205 R N 2.619 123.319 120.500 0.333 0.000 2.113 205 R HA -0.150 4.193 4.340 0.006 0.000 0.244 205 R C 2.145 178.612 176.300 0.278 0.000 1.142 205 R CA 2.151 58.454 56.100 0.337 0.000 0.953 205 R CB -0.555 29.907 30.300 0.270 0.000 0.860 205 R HN 0.639 nan 8.270 nan 0.000 0.438 206 V N -2.581 117.496 119.914 0.271 0.000 3.141 206 V HA -0.088 4.035 4.120 0.006 0.000 0.265 206 V C 1.050 177.256 176.094 0.186 0.000 1.126 206 V CA 1.193 63.616 62.300 0.204 0.000 1.141 206 V CB -0.671 31.222 31.823 0.117 0.000 0.743 206 V HN 0.241 nan 8.190 nan 0.000 0.492 207 Y N 1.552 121.973 120.300 0.201 0.000 2.458 207 Y HA 0.400 4.954 4.550 0.005 0.000 0.256 207 Y C 1.681 177.747 175.900 0.277 0.000 1.159 207 Y CA 0.040 58.282 58.100 0.236 0.000 1.261 207 Y CB 0.069 38.623 38.460 0.156 0.000 1.119 207 Y HN 0.392 nan 8.280 nan 0.000 0.524 208 S N 2.348 118.199 115.700 0.253 0.000 2.584 208 S HA 0.409 4.883 4.470 0.006 0.000 0.273 208 S C -2.658 171.784 174.600 -0.263 0.000 1.311 208 S CA -1.427 56.675 58.200 -0.164 0.000 1.034 208 S CB 1.553 64.525 63.200 -0.380 0.000 0.939 208 S HN -0.041 nan 8.310 nan 0.000 0.513 209 P HA 0.343 nan 4.420 nan 0.000 0.282 209 P C -2.173 174.660 177.300 -0.777 0.000 1.259 209 P CA -2.032 60.344 63.100 -1.206 0.000 0.826 209 P CB 0.755 31.971 31.700 -0.806 0.000 1.064 210 P HA -0.176 nan 4.420 nan 0.000 0.219 210 P C 1.267 178.355 177.300 -0.353 0.000 1.146 210 P CA 1.573 64.350 63.100 -0.540 0.000 0.808 210 P CB -0.065 31.321 31.700 -0.524 0.000 0.779 211 E N -0.442 119.620 120.200 -0.229 0.000 2.204 211 E HA -0.184 4.169 4.350 0.006 0.000 0.194 211 E C 2.110 178.742 176.600 0.054 0.000 0.989 211 E CA 0.753 57.160 56.400 0.012 0.000 0.824 211 E CB -1.475 28.343 29.700 0.196 0.000 0.756 211 E HN 0.450 nan 8.360 nan 0.000 0.477 212 W N 2.074 123.281 121.300 -0.156 0.000 2.408 212 W HA -0.136 4.526 4.660 0.004 0.000 0.311 212 W C 1.775 178.279 176.519 -0.025 0.000 1.190 212 W CA 0.807 58.092 57.345 -0.100 0.000 1.321 212 W CB -0.072 29.144 29.460 -0.405 0.000 1.143 212 W HN -0.094 nan 8.180 nan 0.000 0.501 213 I N 1.566 121.940 120.570 -0.326 0.000 2.118 213 I HA -0.313 3.861 4.170 0.006 0.000 0.241 213 I C 2.513 178.369 176.117 -0.435 0.000 1.070 213 I CA 1.827 62.911 61.300 -0.359 0.000 1.327 213 I CB -1.725 36.136 38.000 -0.230 0.000 1.034 213 I HN 0.074 nan 8.210 nan 0.000 0.405 214 R N -0.861 119.329 120.500 -0.516 0.000 2.090 214 R HA -0.100 4.244 4.340 0.006 0.000 0.228 214 R C 1.725 177.547 176.300 -0.797 0.000 1.110 214 R CA 1.357 56.997 56.100 -0.767 0.000 0.973 214 R CB -0.039 29.568 30.300 -1.155 0.000 0.869 214 R HN 0.450 nan 8.270 nan 0.000 0.440 215 Y N -3.192 116.993 120.300 -0.192 0.000 2.448 215 Y HA 0.212 4.765 4.550 0.005 0.000 0.257 215 Y C -0.141 175.697 175.900 -0.104 0.000 1.089 215 Y CA -0.575 57.440 58.100 -0.143 0.000 1.245 215 Y CB 0.732 39.160 38.460 -0.052 0.000 1.282 215 Y HN 0.006 nan 8.280 nan 0.000 0.529 216 H N 1.284 120.186 119.070 -0.280 0.000 2.820 216 H HA -0.160 4.398 4.556 0.004 0.000 0.295 216 H C -0.161 175.311 175.328 0.240 0.000 1.187 216 H CA 0.576 56.396 56.048 -0.380 0.000 1.144 216 H CB -1.282 28.232 29.762 -0.413 0.000 1.354 216 H HN 0.545 nan 8.280 nan 0.000 0.395 217 R N -0.398 120.364 120.500 0.436 0.000 2.564 217 R HA 0.598 4.941 4.340 0.006 0.000 0.284 217 R C -1.150 175.382 176.300 0.386 0.000 1.031 217 R CA -1.052 55.234 56.100 0.311 0.000 0.904 217 R CB 2.360 32.752 30.300 0.154 0.000 1.199 217 R HN 0.124 nan 8.270 nan 0.000 0.443 218 Y N -1.434 118.945 120.300 0.131 0.000 2.638 218 Y HA 0.573 5.126 4.550 0.005 0.000 0.335 218 Y C -1.497 174.404 175.900 0.000 0.000 1.155 218 Y CA -1.368 56.791 58.100 0.098 0.000 1.046 218 Y CB 1.273 39.779 38.460 0.076 0.000 1.303 218 Y HN 0.709 nan 8.280 nan 0.000 0.460 219 H N -0.073 119.178 119.070 0.301 0.000 2.621 219 H HA 0.519 5.079 4.556 0.007 0.000 0.360 219 H C 0.828 176.364 175.328 0.347 0.000 1.163 219 H CA -0.096 56.108 56.048 0.260 0.000 1.194 219 H CB 2.272 32.120 29.762 0.143 0.000 1.649 219 H HN 1.018 nan 8.280 nan 0.000 0.532 220 G N 0.951 110.032 108.800 0.469 0.000 2.480 220 G HA2 -0.235 3.728 3.960 0.006 0.000 0.216 220 G HA3 -0.235 3.728 3.960 0.006 0.000 0.216 220 G C 1.455 176.522 174.900 0.278 0.000 1.200 220 G CA 0.496 45.785 45.100 0.314 0.000 0.782 220 G HN 0.527 nan 8.290 nan 0.000 0.554 221 R N 0.551 121.200 120.500 0.248 0.000 2.081 221 R HA -0.065 4.279 4.340 0.006 0.000 0.235 221 R C 3.142 179.513 176.300 0.119 0.000 1.131 221 R CA 1.673 57.897 56.100 0.206 0.000 0.960 221 R CB -0.335 29.984 30.300 0.032 0.000 0.856 221 R HN 0.540 nan 8.270 nan 0.000 0.436 222 S N 0.270 116.047 115.700 0.129 0.000 2.406 222 S HA -0.010 4.463 4.470 0.006 0.000 0.228 222 S C 2.121 176.835 174.600 0.189 0.000 1.020 222 S CA 0.811 59.084 58.200 0.122 0.000 0.965 222 S CB 0.070 63.343 63.200 0.122 0.000 0.798 222 S HN 0.339 nan 8.310 nan 0.000 0.488 223 A N 1.563 124.509 122.820 0.210 0.000 2.016 223 A HA 0.542 4.866 4.320 0.006 0.000 0.217 223 A C 2.413 180.106 177.584 0.182 0.000 1.162 223 A CA 1.143 53.264 52.037 0.141 0.000 0.662 223 A CB -1.139 17.876 19.000 0.025 0.000 0.812 223 A HN 0.756 nan 8.150 nan 0.000 0.450 224 A N -0.316 122.638 122.820 0.223 0.000 1.873 224 A HA 0.028 4.352 4.320 0.006 0.000 0.215 224 A C 2.169 179.910 177.584 0.262 0.000 1.186 224 A CA 1.620 53.810 52.037 0.255 0.000 0.616 224 A CB -0.969 18.266 19.000 0.391 0.000 0.823 224 A HN 0.343 nan 8.150 nan 0.000 0.442 225 V N -0.700 119.368 119.914 0.257 0.000 2.282 225 V HA -0.309 3.814 4.120 0.006 0.000 0.249 225 V C 2.285 178.513 176.094 0.224 0.000 1.057 225 V CA 2.048 64.475 62.300 0.211 0.000 1.032 225 V CB -1.016 30.853 31.823 0.077 0.000 0.645 225 V HN 0.850 nan 8.190 nan 0.000 0.447 226 W N 1.625 122.971 121.300 0.077 0.000 2.317 226 W HA -0.288 4.376 4.660 0.007 0.000 0.318 226 W C 2.843 179.422 176.519 0.099 0.000 1.227 226 W CA 2.856 60.245 57.345 0.073 0.000 1.269 226 W CB -0.638 28.851 29.460 0.049 0.000 1.155 226 W HN 0.513 nan 8.180 nan 0.000 0.484 227 S N 0.766 116.681 115.700 0.358 0.000 2.399 227 S HA -0.236 4.238 4.470 0.006 0.000 0.231 227 S C 2.071 176.814 174.600 0.238 0.000 1.022 227 S CA 1.557 59.955 58.200 0.329 0.000 0.983 227 S CB -1.047 62.354 63.200 0.336 0.000 0.803 227 S HN 0.369 nan 8.310 nan 0.000 0.480 228 L N 1.257 122.599 121.223 0.198 0.000 2.141 228 L HA 0.072 4.416 4.340 0.006 0.000 0.209 228 L C 2.970 179.996 176.870 0.259 0.000 1.094 228 L CA 1.072 56.074 54.840 0.269 0.000 0.763 228 L CB -1.001 41.198 42.059 0.233 0.000 0.908 228 L HN 0.537 nan 8.230 nan 0.000 0.437 229 G N 0.137 108.953 108.800 0.027 0.000 2.408 229 G HA2 -0.171 3.792 3.960 0.006 0.000 0.217 229 G HA3 -0.171 3.792 3.960 0.006 0.000 0.217 229 G C 1.533 176.278 174.900 -0.259 0.000 1.150 229 G CA 0.269 45.271 45.100 -0.164 0.000 0.776 229 G HN 0.149 nan 8.290 nan 0.000 0.542 230 I N 0.565 120.938 120.570 -0.329 0.000 2.226 230 I HA -0.114 4.059 4.170 0.006 0.000 0.245 230 I C 2.635 178.676 176.117 -0.126 0.000 1.100 230 I CA 0.932 62.005 61.300 -0.378 0.000 1.374 230 I CB -0.994 36.683 38.000 -0.537 0.000 1.057 230 I HN 0.186 nan 8.210 nan 0.000 0.413 231 L N 0.646 121.948 121.223 0.132 0.000 2.056 231 L HA -0.164 4.179 4.340 0.006 0.000 0.207 231 L C 2.289 179.246 176.870 0.145 0.000 1.078 231 L CA 1.514 56.517 54.840 0.271 0.000 0.749 231 L CB -0.604 41.673 42.059 0.364 0.000 0.901 231 L HN 0.119 nan 8.230 nan 0.000 0.433 232 L N -1.406 119.817 121.223 0.000 0.000 2.056 232 L HA -0.188 4.156 4.340 0.006 0.000 0.207 232 L C 2.353 179.110 176.870 -0.189 0.000 1.078 232 L CA 1.837 56.495 54.840 -0.304 0.000 0.749 232 L CB -1.144 40.406 42.059 -0.849 0.000 0.901 232 L HN 0.456 nan 8.230 nan 0.000 0.433 233 Y N 0.530 120.670 120.300 -0.265 0.000 2.128 233 Y HA -0.304 4.250 4.550 0.006 0.000 0.284 233 Y C 2.455 178.251 175.900 -0.173 0.000 1.154 233 Y CA 2.206 60.156 58.100 -0.250 0.000 1.149 233 Y CB -0.519 37.703 38.460 -0.397 0.000 0.976 233 Y HN 0.473 nan 8.280 nan 0.000 0.505 234 D N -0.373 120.085 120.400 0.096 0.000 2.116 234 D HA -0.269 4.375 4.640 0.006 0.000 0.193 234 D C 2.120 178.442 176.300 0.037 0.000 0.998 234 D CA 2.249 56.297 54.000 0.080 0.000 0.836 234 D CB -0.245 40.638 40.800 0.138 0.000 0.951 234 D HN 0.461 nan 8.370 nan 0.000 0.449 235 M N -0.377 119.254 119.600 0.052 0.000 2.080 235 M HA -0.137 4.346 4.480 0.006 0.000 0.260 235 M C 2.219 178.511 176.300 -0.012 0.000 1.068 235 M CA 1.486 56.829 55.300 0.071 0.000 1.109 235 M CB -0.165 32.510 32.600 0.125 0.000 1.342 235 M HN 0.143 nan 8.290 nan 0.000 0.405 236 V N -4.640 115.207 119.914 -0.111 0.000 3.461 236 V HA -0.036 4.088 4.120 0.006 0.000 0.267 236 V C 1.453 177.433 176.094 -0.190 0.000 1.186 236 V CA 0.662 62.874 62.300 -0.146 0.000 1.154 236 V CB -0.711 30.990 31.823 -0.203 0.000 0.802 236 V HN 0.542 nan 8.190 nan 0.000 0.474 237 C N 0.216 119.360 119.300 -0.261 0.000 3.270 237 C HA 0.689 5.152 4.460 0.006 0.000 0.369 237 C C 2.096 177.005 174.990 -0.134 0.000 1.326 237 C CA 0.460 59.304 59.018 -0.290 0.000 1.846 237 C CB 0.127 27.443 27.740 -0.707 0.000 2.534 237 C HN 0.887 nan 8.230 nan 0.000 0.649 238 G N 1.047 109.802 108.800 -0.076 0.000 2.175 238 G HA2 -0.142 3.821 3.960 0.006 0.000 0.244 238 G HA3 -0.142 3.821 3.960 0.006 0.000 0.244 238 G C -0.469 174.438 174.900 0.011 0.000 0.982 238 G CA 0.651 45.738 45.100 -0.022 0.000 0.641 238 G HN 0.487 nan 8.290 nan 0.000 0.527 239 D N -0.644 119.774 120.400 0.031 0.000 2.623 239 D HA 0.500 5.143 4.640 0.006 0.000 0.241 239 D C 0.463 176.837 176.300 0.123 0.000 1.241 239 D CA -0.301 53.745 54.000 0.077 0.000 0.788 239 D CB 1.436 42.273 40.800 0.062 0.000 1.413 239 D HN 0.637 nan 8.370 nan 0.000 0.429 240 I N -0.402 120.193 120.570 0.043 0.000 2.638 240 I HA 0.387 4.561 4.170 0.006 0.000 0.286 240 I C -1.445 174.493 176.117 -0.299 0.000 1.088 240 I CA -1.206 60.017 61.300 -0.127 0.000 1.397 240 I CB 0.803 38.670 38.000 -0.220 0.000 1.414 240 I HN 0.155 nan 8.210 nan 0.000 0.566 241 P HA -0.011 nan 4.420 nan 0.000 0.219 241 P C -0.114 176.695 177.300 -0.819 0.000 1.150 241 P CA 1.224 63.502 63.100 -1.371 0.000 0.814 241 P CB 0.002 30.242 31.700 -2.434 0.000 0.787 242 F N -1.216 118.563 119.950 -0.285 0.000 2.529 242 F HA 0.347 4.878 4.527 0.006 0.000 0.320 242 F C 1.458 177.166 175.800 -0.153 0.000 1.118 242 F CA -0.896 57.005 58.000 -0.166 0.000 0.915 242 F CB 2.398 41.339 39.000 -0.098 0.000 1.161 242 F HN -0.289 nan 8.300 nan 0.000 0.445 243 E N 0.529 120.728 120.200 -0.002 0.000 2.256 243 E HA 0.093 4.447 4.350 0.006 0.000 0.198 243 E C -0.043 176.376 176.600 -0.302 0.000 0.908 243 E CA 0.644 56.906 56.400 -0.230 0.000 0.915 243 E CB 0.415 29.849 29.700 -0.443 0.000 0.890 243 E HN 0.435 nan 8.360 nan 0.000 0.484 244 H N 0.225 119.345 119.070 0.085 0.000 2.567 244 H HA 0.163 4.722 4.556 0.005 0.000 0.345 244 H C 0.092 175.430 175.328 0.017 0.000 1.169 244 H CA -0.381 55.695 56.048 0.048 0.000 1.227 244 H CB 1.500 31.280 29.762 0.030 0.000 1.607 244 H HN 0.024 nan 8.280 nan 0.000 0.534 245 D N 1.275 121.749 120.400 0.124 0.000 2.172 245 D HA -0.167 4.476 4.640 0.006 0.000 0.196 245 D C 1.460 177.734 176.300 -0.045 0.000 0.999 245 D CA 1.526 55.535 54.000 0.016 0.000 0.856 245 D CB 0.146 40.943 40.800 -0.005 0.000 0.934 245 D HN 0.578 nan 8.370 nan 0.000 0.453 246 E N 0.444 120.641 120.200 -0.006 0.000 2.072 246 E HA -0.085 4.268 4.350 0.006 0.000 0.190 246 E C 2.030 178.578 176.600 -0.087 0.000 0.982 246 E CA 0.703 57.075 56.400 -0.045 0.000 0.803 246 E CB -0.114 29.578 29.700 -0.012 0.000 0.755 246 E HN 0.410 nan 8.360 nan 0.000 0.453 247 E N 0.402 120.567 120.200 -0.059 0.000 2.051 247 E HA -0.173 4.181 4.350 0.006 0.000 0.192 247 E C 2.094 178.310 176.600 -0.639 0.000 0.991 247 E CA 1.025 57.321 56.400 -0.174 0.000 0.799 247 E CB -0.208 29.524 29.700 0.054 0.000 0.748 247 E HN 0.218 nan 8.360 nan 0.000 0.449 248 I N 1.375 121.636 120.570 -0.516 0.000 2.091 248 I HA -0.302 3.872 4.170 0.006 0.000 0.239 248 I C 2.682 178.519 176.117 -0.467 0.000 1.061 248 I CA 1.430 62.389 61.300 -0.568 0.000 1.317 248 I CB -0.453 37.463 38.000 -0.140 0.000 1.031 248 I HN 0.220 nan 8.210 nan 0.000 0.401 249 I N -1.250 119.128 120.570 -0.319 0.000 2.676 249 I HA 0.006 4.179 4.170 0.006 0.000 0.259 249 I C 2.233 178.227 176.117 -0.205 0.000 1.194 249 I CA 1.499 62.642 61.300 -0.261 0.000 1.473 249 I CB -0.787 37.075 38.000 -0.229 0.000 1.096 249 I HN 0.098 nan 8.210 nan 0.000 0.443 250 G N 0.901 109.570 108.800 -0.218 0.000 2.464 250 G HA2 0.079 4.042 3.960 0.006 0.000 0.217 250 G HA3 0.079 4.042 3.960 0.006 0.000 0.217 250 G C 1.502 176.319 174.900 -0.138 0.000 1.138 250 G CA 0.470 45.485 45.100 -0.141 0.000 0.793 250 G HN 0.779 nan 8.290 nan 0.000 0.539 251 G N -0.420 108.216 108.800 -0.273 0.000 2.269 251 G HA2 -0.303 3.660 3.960 0.006 0.000 0.277 251 G HA3 -0.303 3.660 3.960 0.006 0.000 0.277 251 G C 0.340 175.257 174.900 0.028 0.000 1.008 251 G CA 0.490 45.510 45.100 -0.133 0.000 0.774 251 G HN 0.552 nan 8.290 nan 0.000 0.511 252 Q N -0.459 119.330 119.800 -0.018 0.000 2.288 252 Q HA 0.412 4.755 4.340 0.006 0.000 0.258 252 Q C 0.054 175.962 176.000 -0.153 0.000 0.957 252 Q CA -0.249 55.480 55.803 -0.123 0.000 0.919 252 Q CB 1.958 30.569 28.738 -0.211 0.000 1.185 252 Q HN 0.184 nan 8.270 nan 0.000 0.408 253 V N 4.999 124.720 119.914 -0.322 0.000 2.333 253 V HA 0.300 4.424 4.120 0.006 0.000 0.274 253 V C -0.428 175.331 176.094 -0.558 0.000 1.028 253 V CA -0.347 61.696 62.300 -0.429 0.000 0.851 253 V CB 0.021 31.617 31.823 -0.377 0.000 1.000 253 V HN 0.552 nan 8.190 nan 0.000 0.456 254 F N 4.524 124.372 119.950 -0.170 0.000 2.404 254 F HA 0.552 5.083 4.527 0.005 0.000 0.354 254 F C 0.052 175.778 175.800 -0.124 0.000 1.122 254 F CA -0.499 57.470 58.000 -0.052 0.000 1.080 254 F CB 1.152 40.152 39.000 0.001 0.000 1.131 254 F HN 0.328 nan 8.300 nan 0.000 0.471 255 F N 3.429 123.536 119.950 0.261 0.000 2.404 255 F HA 0.320 4.850 4.527 0.006 0.000 0.358 255 F C 1.289 177.141 175.800 0.087 0.000 1.120 255 F CA -0.539 57.543 58.000 0.135 0.000 1.144 255 F CB 1.077 40.087 39.000 0.017 0.000 1.133 255 F HN 0.446 nan 8.300 nan 0.000 0.495 256 R N 0.802 121.395 120.500 0.155 0.000 2.210 256 R HA 0.153 4.496 4.340 0.006 0.000 0.203 256 R C 0.258 176.587 176.300 0.049 0.000 1.010 256 R CA 0.269 56.420 56.100 0.086 0.000 1.008 256 R CB 0.110 30.441 30.300 0.052 0.000 0.923 256 R HN 0.509 nan 8.270 nan 0.000 0.469 257 Q N 1.351 121.173 119.800 0.036 0.000 2.359 257 Q HA 0.268 4.611 4.340 0.006 0.000 0.275 257 Q C -0.898 175.106 176.000 0.007 0.000 1.082 257 Q CA -1.306 54.498 55.803 0.001 0.000 0.849 257 Q CB 2.285 30.994 28.738 -0.048 0.000 1.377 257 Q HN -0.094 nan 8.270 nan 0.000 0.452 258 R N 0.602 121.089 120.500 -0.022 0.000 2.404 258 R HA 0.232 4.575 4.340 0.006 0.000 0.315 258 R C -1.439 174.804 176.300 -0.094 0.000 1.032 258 R CA 0.353 56.425 56.100 -0.046 0.000 0.992 258 R CB -0.161 30.119 30.300 -0.034 0.000 0.959 258 R HN 0.242 nan 8.270 nan 0.000 0.428 259 V N 4.892 124.700 119.914 -0.176 0.000 2.709 259 V HA 0.337 4.460 4.120 0.006 0.000 0.308 259 V C -0.331 175.601 176.094 -0.271 0.000 1.062 259 V CA -0.659 61.480 62.300 -0.268 0.000 0.901 259 V CB 2.032 33.583 31.823 -0.453 0.000 1.003 259 V HN 1.032 nan 8.190 nan 0.000 0.425 260 S N 2.852 118.442 115.700 -0.183 0.000 2.566 260 S HA 0.056 4.529 4.470 0.006 0.000 0.280 260 S C 1.312 175.802 174.600 -0.183 0.000 1.343 260 S CA 0.248 58.379 58.200 -0.115 0.000 1.036 260 S CB 0.860 64.071 63.200 0.017 0.000 0.866 260 S HN 0.711 nan 8.310 nan 0.000 0.526 261 S N 1.556 117.192 115.700 -0.106 0.000 2.383 261 S HA -0.174 4.300 4.470 0.006 0.000 0.229 261 S C 1.991 176.579 174.600 -0.020 0.000 1.030 261 S CA 1.581 59.730 58.200 -0.086 0.000 1.002 261 S CB -0.557 62.621 63.200 -0.035 0.000 0.829 261 S HN 0.953 nan 8.310 nan 0.000 0.467 262 E N 0.068 120.297 120.200 0.047 0.000 2.107 262 E HA -0.122 4.232 4.350 0.006 0.000 0.191 262 E C 2.291 178.959 176.600 0.113 0.000 0.982 262 E CA 1.172 57.697 56.400 0.209 0.000 0.809 262 E CB -0.645 29.240 29.700 0.308 0.000 0.756 262 E HN 0.480 nan 8.360 nan 0.000 0.459 263 C N 1.454 120.578 119.300 -0.293 0.000 2.436 263 C HA -0.119 4.345 4.460 0.006 0.000 0.277 263 C C 2.829 177.513 174.990 -0.510 0.000 1.241 263 C CA 1.396 59.903 59.018 -0.852 0.000 1.721 263 C CB -0.860 26.138 27.740 -1.237 0.000 2.043 263 C HN 0.486 nan 8.230 nan 0.000 0.472 264 Q N -0.769 118.758 119.800 -0.456 0.000 2.173 264 Q HA -0.284 4.060 4.340 0.006 0.000 0.208 264 Q C 2.196 178.143 176.000 -0.089 0.000 0.989 264 Q CA 2.090 57.646 55.803 -0.410 0.000 0.872 264 Q CB -0.659 27.694 28.738 -0.642 0.000 0.909 264 Q HN 0.813 nan 8.270 nan 0.000 0.420 265 H N 0.883 119.891 119.070 -0.103 0.000 2.293 265 H HA -0.127 4.433 4.556 0.006 0.000 0.300 265 H C 2.174 177.539 175.328 0.062 0.000 1.082 265 H CA 1.467 57.529 56.048 0.023 0.000 1.308 265 H CB -0.056 29.776 29.762 0.117 0.000 1.375 265 H HN 0.211 nan 8.280 nan 0.000 0.495 266 L N 1.284 122.511 121.223 0.007 0.000 1.990 266 L HA -0.187 4.156 4.340 0.006 0.000 0.213 266 L C 2.698 179.522 176.870 -0.078 0.000 1.072 266 L CA 1.577 56.330 54.840 -0.145 0.000 0.755 266 L CB -0.980 40.785 42.059 -0.489 0.000 0.889 266 L HN 0.313 nan 8.230 nan 0.000 0.432 267 I N -0.813 119.667 120.570 -0.151 0.000 2.185 267 I HA -0.383 3.791 4.170 0.006 0.000 0.246 267 I C 2.631 178.720 176.117 -0.046 0.000 1.088 267 I CA 1.646 62.886 61.300 -0.099 0.000 1.347 267 I CB -0.350 37.653 38.000 0.005 0.000 1.041 267 I HN 0.284 nan 8.210 nan 0.000 0.415 268 R N -0.920 119.580 120.500 0.000 0.000 2.119 268 R HA -0.157 4.187 4.340 0.006 0.000 0.222 268 R C 2.084 178.420 176.300 0.061 0.000 1.088 268 R CA 0.898 57.000 56.100 0.003 0.000 0.984 268 R CB -0.297 30.000 30.300 -0.004 0.000 0.884 268 R HN 0.407 nan 8.270 nan 0.000 0.447 269 W N 1.174 122.360 121.300 -0.190 0.000 2.333 269 W HA -0.219 4.444 4.660 0.006 0.000 0.316 269 W C 1.948 178.451 176.519 -0.026 0.000 1.215 269 W CA 0.460 57.735 57.345 -0.117 0.000 1.278 269 W CB -0.948 28.437 29.460 -0.125 0.000 1.154 269 W HN 0.018 nan 8.180 nan 0.000 0.486 270 C N 0.049 119.391 119.300 0.070 0.000 2.410 270 C HA -0.146 4.318 4.460 0.006 0.000 0.281 270 C C 2.349 177.341 174.990 0.003 0.000 1.318 270 C CA 0.757 59.762 59.018 -0.022 0.000 1.776 270 C CB -1.512 26.204 27.740 -0.041 0.000 1.942 270 C HN 0.133 nan 8.230 nan 0.000 0.508 271 L N 0.717 121.902 121.223 -0.062 0.000 2.791 271 L HA 0.274 4.618 4.340 0.006 0.000 0.239 271 L C 1.122 178.136 176.870 0.240 0.000 1.203 271 L CA -0.455 54.276 54.840 -0.182 0.000 1.002 271 L CB -0.682 41.080 42.059 -0.495 0.000 1.295 271 L HN 0.141 nan 8.230 nan 0.000 0.504 272 A N 0.304 123.293 122.820 0.280 0.000 2.567 272 A HA 0.067 4.390 4.320 0.006 0.000 0.240 272 A C 1.365 179.157 177.584 0.348 0.000 1.053 272 A CA 0.048 52.256 52.037 0.285 0.000 0.755 272 A CB 0.304 19.463 19.000 0.266 0.000 0.978 272 A HN 0.420 nan 8.150 nan 0.000 0.507 273 L N 1.874 123.244 121.223 0.245 0.000 2.046 273 L HA -0.086 4.258 4.340 0.006 0.000 0.208 273 L C 1.906 178.836 176.870 0.100 0.000 1.077 273 L CA 1.171 56.101 54.840 0.149 0.000 0.747 273 L CB -0.243 41.862 42.059 0.078 0.000 0.896 273 L HN 0.802 nan 8.230 nan 0.000 0.432 274 R N 0.633 121.203 120.500 0.116 0.000 2.316 274 R HA 0.074 4.417 4.340 0.006 0.000 0.314 274 R C -1.645 174.730 176.300 0.124 0.000 1.069 274 R CA -1.464 54.699 56.100 0.104 0.000 0.959 274 R CB 1.095 31.451 30.300 0.093 0.000 0.987 274 R HN -0.126 nan 8.270 nan 0.000 0.446 275 P HA -0.223 nan 4.420 nan 0.000 0.216 275 P C 0.963 178.324 177.300 0.102 0.000 1.154 275 P CA 1.748 64.920 63.100 0.121 0.000 0.865 275 P CB 0.168 31.945 31.700 0.128 0.000 0.789 276 S N -2.211 113.538 115.700 0.081 0.000 2.561 276 S HA -0.055 4.418 4.470 0.006 0.000 0.225 276 S C 1.378 176.039 174.600 0.102 0.000 0.977 276 S CA 0.746 58.984 58.200 0.064 0.000 0.926 276 S CB -0.862 62.361 63.200 0.039 0.000 0.769 276 S HN 0.031 nan 8.310 nan 0.000 0.533 277 D N 1.497 121.980 120.400 0.138 0.000 2.355 277 D HA 0.165 4.808 4.640 0.006 0.000 0.218 277 D C 0.619 177.092 176.300 0.289 0.000 1.004 277 D CA 0.198 54.323 54.000 0.208 0.000 0.880 277 D CB 0.053 40.968 40.800 0.190 0.000 0.911 277 D HN 0.487 nan 8.370 nan 0.000 0.528 278 R N 1.320 121.917 120.500 0.162 0.000 2.582 278 R HA 0.268 4.612 4.340 0.006 0.000 0.271 278 R C -2.165 174.005 176.300 -0.217 0.000 1.078 278 R CA -1.317 54.791 56.100 0.013 0.000 1.127 278 R CB 0.323 30.649 30.300 0.043 0.000 1.038 278 R HN -0.007 nan 8.270 nan 0.000 0.500 279 P HA 0.002 nan 4.420 nan 0.000 0.274 279 P C -0.311 176.749 177.300 -0.402 0.000 1.231 279 P CA -0.302 62.323 63.100 -0.791 0.000 0.790 279 P CB 0.586 31.407 31.700 -1.464 0.000 0.951 280 T N -1.601 112.775 114.554 -0.295 0.000 2.766 280 T HA 0.199 4.553 4.350 0.006 0.000 0.295 280 T C 1.264 175.817 174.700 -0.245 0.000 1.024 280 T CA -0.225 61.691 62.100 -0.307 0.000 1.018 280 T CB -0.224 68.540 68.868 -0.174 0.000 1.002 280 T HN 0.234 nan 8.240 nan 0.000 0.532 281 F N -0.087 119.801 119.950 -0.103 0.000 2.154 281 F HA -0.102 4.428 4.527 0.005 0.000 0.301 281 F C 2.843 178.580 175.800 -0.104 0.000 1.087 281 F CA 1.557 59.477 58.000 -0.134 0.000 1.274 281 F CB -0.299 38.602 39.000 -0.165 0.000 1.009 281 F HN 0.770 nan 8.300 nan 0.000 0.485 282 E N 0.851 121.106 120.200 0.093 0.000 2.051 282 E HA -0.232 4.122 4.350 0.006 0.000 0.192 282 E C 1.950 178.609 176.600 0.099 0.000 0.991 282 E CA 1.506 57.955 56.400 0.082 0.000 0.799 282 E CB -0.098 29.645 29.700 0.071 0.000 0.748 282 E HN 0.486 nan 8.360 nan 0.000 0.449 283 E N 0.434 120.671 120.200 0.061 0.000 2.085 283 E HA -0.205 4.148 4.350 0.006 0.000 0.194 283 E C 2.238 178.903 176.600 0.108 0.000 0.994 283 E CA 1.355 57.804 56.400 0.083 0.000 0.801 283 E CB -0.141 29.510 29.700 -0.081 0.000 0.743 283 E HN 0.401 nan 8.360 nan 0.000 0.453 284 I N 1.138 121.717 120.570 0.015 0.000 2.099 284 I HA -0.341 3.832 4.170 0.006 0.000 0.239 284 I C 2.487 178.780 176.117 0.293 0.000 1.066 284 I CA 1.467 62.855 61.300 0.147 0.000 1.324 284 I CB -0.382 37.696 38.000 0.130 0.000 1.037 284 I HN 0.134 nan 8.210 nan 0.000 0.401 285 Q N 0.292 120.208 119.800 0.193 0.000 2.291 285 Q HA -0.124 4.220 4.340 0.006 0.000 0.205 285 Q C 1.456 177.691 176.000 0.391 0.000 0.970 285 Q CA 0.841 56.793 55.803 0.248 0.000 0.876 285 Q CB -0.116 28.574 28.738 -0.080 0.000 0.935 285 Q HN 0.495 nan 8.270 nan 0.000 0.455 286 N N -0.123 118.758 118.700 0.301 0.000 2.398 286 N HA -0.066 4.677 4.740 0.006 0.000 0.188 286 N C 0.119 175.812 175.510 0.305 0.000 1.122 286 N CA 0.277 53.491 53.050 0.274 0.000 0.866 286 N CB -0.012 38.602 38.487 0.211 0.000 0.970 286 N HN 0.282 nan 8.380 nan 0.000 0.462 287 H N 1.883 121.144 119.070 0.319 0.000 2.897 287 H HA 0.013 4.573 4.556 0.006 0.000 0.347 287 H C -1.409 174.088 175.328 0.280 0.000 1.068 287 H CA -0.818 55.447 56.048 0.361 0.000 1.426 287 H CB 1.442 31.485 29.762 0.469 0.000 1.410 287 H HN -0.068 nan 8.280 nan 0.000 0.597 288 P HA -0.188 nan 4.420 nan 0.000 0.217 288 P C 1.361 178.806 177.300 0.241 0.000 1.151 288 P CA 1.439 64.547 63.100 0.015 0.000 0.849 288 P CB -0.236 31.388 31.700 -0.127 0.000 0.787 289 W N -0.739 120.812 121.300 0.420 0.000 2.421 289 W HA -0.074 4.589 4.660 0.006 0.000 0.270 289 W C 1.653 178.313 176.519 0.235 0.000 1.233 289 W CA 1.343 58.874 57.345 0.310 0.000 1.226 289 W CB -0.478 29.160 29.460 0.296 0.000 1.121 289 W HN -0.156 nan 8.180 nan 0.000 0.579 290 M N 0.713 120.454 119.600 0.235 0.000 2.495 290 M HA 0.058 4.541 4.480 0.006 0.000 0.237 290 M C 0.256 176.519 176.300 -0.061 0.000 1.131 290 M CA 0.576 55.947 55.300 0.117 0.000 1.032 290 M CB -0.673 32.229 32.600 0.502 0.000 1.513 290 M HN -0.208 nan 8.290 nan 0.000 0.488 291 Q N 1.122 120.869 119.800 -0.089 0.000 2.354 291 Q HA 0.093 4.436 4.340 0.006 0.000 0.244 291 Q C 0.098 175.951 176.000 -0.244 0.000 0.969 291 Q CA 0.406 56.122 55.803 -0.145 0.000 0.885 291 Q CB 0.310 29.007 28.738 -0.068 0.000 1.241 291 Q HN 0.273 nan 8.270 nan 0.000 0.461 292 D N -0.676 119.568 120.400 -0.259 0.000 2.716 292 D HA -0.160 4.483 4.640 0.006 0.000 0.239 292 D C -0.326 175.790 176.300 -0.307 0.000 1.125 292 D CA 0.359 54.211 54.000 -0.247 0.000 0.681 292 D CB -1.391 39.304 40.800 -0.174 0.000 1.070 292 D HN 0.298 nan 8.370 nan 0.000 0.432 293 V N 0.321 119.964 119.914 -0.451 0.000 2.811 293 V HA 0.156 4.279 4.120 0.006 0.000 0.302 293 V C 0.969 176.871 176.094 -0.320 0.000 1.063 293 V CA -0.358 61.666 62.300 -0.461 0.000 1.088 293 V CB 1.014 32.362 31.823 -0.792 0.000 0.982 293 V HN 0.188 nan 8.190 nan 0.000 0.485 294 L N 5.874 126.970 121.223 -0.211 0.000 2.464 294 L HA 0.299 4.642 4.340 0.006 0.000 0.264 294 L C 0.256 177.054 176.870 -0.120 0.000 1.199 294 L CA -0.285 54.476 54.840 -0.132 0.000 0.818 294 L CB 0.500 42.520 42.059 -0.065 0.000 1.102 294 L HN 0.507 nan 8.230 nan 0.000 0.473 295 L N 2.628 123.800 121.223 -0.085 0.000 2.467 295 L HA 0.054 4.398 4.340 0.006 0.000 0.270 295 L C -1.325 175.537 176.870 -0.013 0.000 1.205 295 L CA -1.314 53.498 54.840 -0.047 0.000 0.828 295 L CB 0.314 42.347 42.059 -0.043 0.000 1.101 295 L HN 0.423 nan 8.230 nan 0.000 0.479 296 P HA -0.221 nan 4.420 nan 0.000 0.216 296 P C 1.202 178.503 177.300 0.003 0.000 1.153 296 P CA 0.964 64.078 63.100 0.023 0.000 0.858 296 P CB 0.217 31.923 31.700 0.010 0.000 0.789 297 Q N 0.155 119.948 119.800 -0.012 0.000 2.084 297 Q HA -0.178 4.165 4.340 0.006 0.000 0.202 297 Q C 2.046 178.016 176.000 -0.051 0.000 0.978 297 Q CA 1.749 57.538 55.803 -0.023 0.000 0.844 297 Q CB -0.833 27.901 28.738 -0.007 0.000 0.898 297 Q HN 0.303 nan 8.270 nan 0.000 0.426 298 E N -1.077 119.100 120.200 -0.038 0.000 2.110 298 E HA -0.165 4.189 4.350 0.006 0.000 0.193 298 E C 1.879 178.456 176.600 -0.039 0.000 0.988 298 E CA 1.541 57.914 56.400 -0.045 0.000 0.804 298 E CB -0.053 29.623 29.700 -0.039 0.000 0.745 298 E HN 0.403 nan 8.360 nan 0.000 0.458 299 T N 1.056 115.609 114.554 -0.001 0.000 2.652 299 T HA -0.205 4.149 4.350 0.006 0.000 0.267 299 T C 2.039 176.753 174.700 0.023 0.000 1.039 299 T CA 1.456 63.593 62.100 0.062 0.000 1.153 299 T CB -0.283 68.639 68.868 0.091 0.000 0.863 299 T HN 0.268 nan 8.240 nan 0.000 0.428 300 A N 1.245 124.014 122.820 -0.086 0.000 1.902 300 A HA -0.122 4.201 4.320 0.006 0.000 0.217 300 A C 2.210 179.430 177.584 -0.607 0.000 1.181 300 A CA 1.764 53.639 52.037 -0.271 0.000 0.623 300 A CB -0.610 18.206 19.000 -0.305 0.000 0.818 300 A HN 0.562 nan 8.150 nan 0.000 0.443 301 E N -0.506 119.385 120.200 -0.515 0.000 2.058 301 E HA -0.172 4.181 4.350 0.006 0.000 0.194 301 E C 1.811 178.313 176.600 -0.163 0.000 0.997 301 E CA 1.576 57.781 56.400 -0.324 0.000 0.801 301 E CB -0.213 29.413 29.700 -0.122 0.000 0.746 301 E HN 0.716 nan 8.360 nan 0.000 0.450 302 I N -0.472 120.001 120.570 -0.162 0.000 2.400 302 I HA -0.164 4.009 4.170 0.006 0.000 0.248 302 I C 2.032 177.952 176.117 -0.329 0.000 1.109 302 I CA 0.860 62.011 61.300 -0.249 0.000 1.425 302 I CB 0.033 37.841 38.000 -0.320 0.000 1.094 302 I HN 0.171 nan 8.210 nan 0.000 0.425 303 H N -0.756 118.284 119.070 -0.051 0.000 2.788 303 H HA 0.312 4.871 4.556 0.006 0.000 0.262 303 H C 1.861 177.231 175.328 0.069 0.000 0.968 303 H CA 0.658 56.703 56.048 -0.005 0.000 1.218 303 H CB 1.011 30.749 29.762 -0.041 0.000 1.443 303 H HN 0.242 nan 8.280 nan 0.000 0.478 304 L N -0.312 121.008 121.223 0.162 0.000 2.642 304 L HA 0.152 4.496 4.340 0.006 0.000 0.233 304 L C 0.403 177.417 176.870 0.239 0.000 1.077 304 L CA 0.082 55.057 54.840 0.225 0.000 0.879 304 L CB 0.172 42.367 42.059 0.228 0.000 1.151 304 L HN 0.117 nan 8.230 nan 0.000 0.495 305 H N 1.144 120.269 119.070 0.090 0.000 2.722 305 H HA 0.380 4.940 4.556 0.006 0.000 0.328 305 H C 0.270 175.624 175.328 0.042 0.000 1.067 305 H CA 0.420 56.502 56.048 0.057 0.000 1.447 305 H CB 0.767 30.550 29.762 0.035 0.000 1.469 305 H HN 0.238 nan 8.280 nan 0.000 0.544 306 S N 0.000 115.792 115.700 0.153 0.000 2.498 306 S HA 0.000 4.473 4.470 0.006 0.000 0.327 306 S CA 0.000 58.256 58.200 0.093 0.000 1.107 306 S CB 0.000 63.250 63.200 0.083 0.000 0.593 306 S HN 0.000 nan 8.310 nan 0.000 0.517