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 1iqf_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEcKDG EcPWQALLIN EENEGFcGGT ILSEFYILTA AHcLYAKRFK DATA SEQUENCE VRVGDRNTEQ EEGGEAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPACLER DWAESMTQKT GIVSGFGRTH XEKGRQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDAcQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEGXcARGKY GIYTKVTAFL KWIDRSMKTR 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.132 176.117 0.026 0.000 1.063 16 I CA 0.000 61.313 61.300 0.022 0.000 1.566 16 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 17 V N 4.643 124.571 119.914 0.024 0.000 2.493 17 V HA 0.476 4.593 4.120 -0.006 0.000 0.292 17 V C 1.465 177.571 176.094 0.020 0.000 1.016 17 V CA 1.417 63.730 62.300 0.022 0.000 1.097 17 V CB -0.012 31.804 31.823 -0.012 0.000 0.947 17 V HN 1.071 nan 8.190 nan 0.000 0.479 18 G N 3.740 112.556 108.800 0.027 0.000 2.539 18 G HA2 0.305 4.262 3.960 -0.006 0.000 0.256 18 G HA3 0.305 4.262 3.960 -0.006 0.000 0.256 18 G C 0.580 175.488 174.900 0.014 0.000 1.233 18 G CA -0.269 44.844 45.100 0.021 0.000 0.936 18 G HN 2.571 nan 8.290 nan 0.000 0.571 19 G N -2.493 106.313 108.800 0.010 0.000 2.741 19 G HA2 0.357 4.314 3.960 -0.006 0.000 0.222 19 G HA3 0.357 4.314 3.960 -0.006 0.000 0.222 19 G C -0.306 174.592 174.900 -0.004 0.000 1.364 19 G CA 0.893 45.994 45.100 0.001 0.000 0.866 19 G HN 1.589 nan 8.290 nan 0.000 0.555 20 Q N -0.276 119.515 119.800 -0.015 0.000 2.418 20 Q HA 0.601 4.937 4.340 -0.006 0.000 0.276 20 Q C -0.053 175.924 176.000 -0.038 0.000 1.081 20 Q CA -0.792 54.999 55.803 -0.020 0.000 0.864 20 Q CB 1.249 29.977 28.738 -0.017 0.000 1.384 20 Q HN 0.758 nan 8.270 nan 0.000 0.467 21 E N 0.168 120.345 120.200 -0.038 0.000 2.194 21 E HA 0.173 4.520 4.350 -0.006 0.000 0.284 21 E C -0.753 175.802 176.600 -0.075 0.000 1.035 21 E CA -0.330 56.038 56.400 -0.053 0.000 0.836 21 E CB 0.699 30.381 29.700 -0.031 0.000 1.070 21 E HN 0.476 nan 8.360 nan 0.000 0.401 22 c N 7.076 125.606 118.600 -0.116 0.000 2.738 22 c HA 0.019 4.586 4.570 -0.006 0.000 0.390 22 c C 0.620 174.639 174.090 -0.119 0.000 1.311 22 c CA -0.391 55.851 56.329 -0.145 0.000 1.385 22 c CB -1.571 40.811 42.510 -0.212 0.000 2.175 22 c HN 0.517 nan 8.230 nan 0.000 0.607 23 K N 2.061 122.403 120.400 -0.097 0.000 2.286 23 K HA 0.023 4.339 4.320 -0.006 0.000 0.256 23 K C 0.444 176.986 176.600 -0.096 0.000 0.999 23 K CA -0.015 56.226 56.287 -0.077 0.000 0.908 23 K CB 0.293 32.759 32.500 -0.058 0.000 0.981 23 K HN 0.583 nan 8.250 nan 0.000 0.500 24 D N 0.446 120.803 120.400 -0.073 0.000 2.581 24 D HA -0.026 4.611 4.640 -0.006 0.000 0.238 24 D C 0.801 177.039 176.300 -0.103 0.000 1.145 24 D CA 1.611 55.565 54.000 -0.076 0.000 0.866 24 D CB -0.022 40.748 40.800 -0.050 0.000 1.151 24 D HN 0.653 nan 8.370 nan 0.000 0.500 25 G N 3.771 112.490 108.800 -0.136 0.000 2.225 25 G HA2 -0.338 3.618 3.960 -0.006 0.000 0.267 25 G HA3 -0.338 3.618 3.960 -0.006 0.000 0.267 25 G C 0.817 175.573 174.900 -0.240 0.000 1.024 25 G CA 0.694 45.690 45.100 -0.174 0.000 0.784 25 G HN 0.625 nan 8.290 nan 0.000 0.507 26 E N -1.631 118.403 120.200 -0.277 0.000 2.340 26 E HA 0.176 4.523 4.350 -0.006 0.000 0.198 26 E C 1.082 177.341 176.600 -0.569 0.000 0.961 26 E CA 0.782 56.990 56.400 -0.320 0.000 0.905 26 E CB 0.255 29.833 29.700 -0.203 0.000 0.884 26 E HN 0.479 nan 8.360 nan 0.000 0.491 27 c N 1.941 120.154 118.600 -0.646 0.000 2.814 27 c HA 0.253 4.819 4.570 -0.006 0.000 0.242 27 c C -1.594 171.850 174.090 -1.077 0.000 1.704 27 c CA -0.986 54.768 56.329 -0.959 0.000 1.608 27 c CB 0.076 42.265 42.510 -0.534 0.000 2.939 27 c HN 0.320 nan 8.230 nan 0.000 0.512 28 P HA -0.158 nan 4.420 nan 0.000 0.223 28 P C 0.638 177.686 177.300 -0.420 0.000 1.140 28 P CA 1.657 64.374 63.100 -0.638 0.000 0.783 28 P CB -0.048 31.344 31.700 -0.514 0.000 0.759 29 W N -1.080 120.151 121.300 -0.116 0.000 3.211 29 W HA 0.394 5.050 4.660 -0.006 0.000 0.292 29 W C 0.712 177.207 176.519 -0.039 0.000 1.268 29 W CA -0.565 56.729 57.345 -0.084 0.000 1.702 29 W CB -1.428 27.977 29.460 -0.091 0.000 1.092 29 W HN -0.181 nan 8.180 nan 0.000 0.643 30 Q N 2.880 122.632 119.800 -0.080 0.000 2.318 30 Q HA 0.327 4.663 4.340 -0.006 0.000 0.270 30 Q C -0.112 175.929 176.000 0.069 0.000 1.237 30 Q CA 0.200 56.005 55.803 0.004 0.000 0.937 30 Q CB 0.059 28.723 28.738 -0.123 0.000 1.375 30 Q HN 0.280 nan 8.270 nan 0.000 0.452 31 A N 3.983 126.868 122.820 0.110 0.000 2.282 31 A HA 0.707 5.024 4.320 -0.006 0.000 0.319 31 A C -1.309 176.342 177.584 0.111 0.000 1.121 31 A CA -0.737 51.367 52.037 0.111 0.000 0.836 31 A CB 0.915 19.981 19.000 0.110 0.000 1.146 31 A HN 0.722 nan 8.150 nan 0.000 0.494 32 L N 1.785 123.067 121.223 0.100 0.000 2.404 32 L HA 0.526 4.863 4.340 -0.006 0.000 0.272 32 L C -1.228 175.635 176.870 -0.012 0.000 0.980 32 L CA -0.180 54.695 54.840 0.059 0.000 0.836 32 L CB 1.322 43.436 42.059 0.092 0.000 1.238 32 L HN 0.601 nan 8.230 nan 0.000 0.408 33 L N 6.493 127.621 121.223 -0.157 0.000 2.313 33 L HA 0.472 4.808 4.340 -0.006 0.000 0.282 33 L C 0.129 176.839 176.870 -0.266 0.000 1.092 33 L CA -0.209 54.493 54.840 -0.230 0.000 0.831 33 L CB 0.489 42.147 42.059 -0.669 0.000 1.159 33 L HN 0.618 nan 8.230 nan 0.000 0.442 34 I N 0.710 121.332 120.570 0.088 0.000 2.797 34 I HA 0.589 4.756 4.170 -0.006 0.000 0.307 34 I C -0.504 175.864 176.117 0.419 0.000 1.033 34 I CA -0.847 60.576 61.300 0.204 0.000 1.071 34 I CB 1.936 40.004 38.000 0.113 0.000 1.255 34 I HN 0.599 nan 8.210 nan 0.000 0.445 35 N N 2.763 121.691 118.700 0.381 0.000 2.592 35 N HA 0.141 4.877 4.740 -0.006 0.000 0.292 35 N C 0.639 176.243 175.510 0.156 0.000 1.260 35 N CA -0.491 52.734 53.050 0.291 0.000 0.910 35 N CB 0.980 39.574 38.487 0.178 0.000 1.257 35 N HN 0.804 nan 8.380 nan 0.000 0.569 36 E N 0.083 120.347 120.200 0.106 0.000 2.284 36 E HA -0.249 4.098 4.350 -0.006 0.000 0.200 36 E C 0.061 176.692 176.600 0.051 0.000 1.008 36 E CA 1.600 58.038 56.400 0.063 0.000 0.829 36 E CB -0.500 29.224 29.700 0.040 0.000 0.744 36 E HN 0.766 nan 8.360 nan 0.000 0.491 37 E N 0.842 121.077 120.200 0.058 0.000 2.403 37 E HA 0.089 4.436 4.350 -0.006 0.000 0.188 37 E C -0.190 176.440 176.600 0.051 0.000 1.056 37 E CA -0.124 56.303 56.400 0.045 0.000 0.892 37 E CB -0.023 29.701 29.700 0.040 0.000 1.049 37 E HN 0.182 nan 8.360 nan 0.000 0.465 38 N N 1.090 119.828 118.700 0.063 0.000 2.690 38 N HA -0.225 4.512 4.740 -0.006 0.000 0.249 38 N C -0.787 174.753 175.510 0.049 0.000 1.125 38 N CA 1.214 54.295 53.050 0.052 0.000 0.794 38 N CB -1.128 37.373 38.487 0.023 0.000 1.152 38 N HN 0.475 nan 8.380 nan 0.000 0.571 39 E N 0.386 120.635 120.200 0.082 0.000 2.313 39 E HA 0.419 4.765 4.350 -0.006 0.000 0.276 39 E C 0.938 177.617 176.600 0.131 0.000 1.031 39 E CA -0.179 56.271 56.400 0.084 0.000 0.857 39 E CB 0.721 30.481 29.700 0.099 0.000 1.040 39 E HN 0.271 nan 8.360 nan 0.000 0.408 40 G N 2.706 111.539 108.800 0.055 0.000 2.448 40 G HA2 0.232 4.189 3.960 -0.006 0.000 0.309 40 G HA3 0.232 4.189 3.960 -0.006 0.000 0.309 40 G C 0.225 175.177 174.900 0.086 0.000 1.027 40 G CA -0.427 44.683 45.100 0.017 0.000 1.104 40 G HN 0.602 nan 8.290 nan 0.000 0.428 41 F N 1.161 121.135 119.950 0.039 0.000 2.220 41 F HA 0.388 4.913 4.527 -0.004 0.000 0.290 41 F C 1.025 176.851 175.800 0.044 0.000 1.080 41 F CA -0.617 57.408 58.000 0.042 0.000 1.318 41 F CB -0.209 38.810 39.000 0.032 0.000 1.063 41 F HN 0.345 nan 8.300 nan 0.000 0.498 42 c N 0.481 118.597 118.600 -0.807 0.000 2.871 42 c HA 0.883 5.450 4.570 -0.006 0.000 0.351 42 c C 0.869 174.751 174.090 -0.345 0.000 1.338 42 c CA -0.047 55.997 56.329 -0.476 0.000 1.686 42 c CB 1.035 43.202 42.510 -0.571 0.000 2.135 42 c HN 0.700 nan 8.230 nan 0.000 0.476 43 G N -0.919 107.772 108.800 -0.182 0.000 3.175 43 G HA2 0.827 4.784 3.960 -0.006 0.000 0.255 43 G HA3 0.827 4.784 3.960 -0.006 0.000 0.255 43 G C -0.648 174.220 174.900 -0.053 0.000 1.352 43 G CA 0.059 45.118 45.100 -0.069 0.000 1.037 43 G HN 1.308 nan 8.290 nan 0.000 0.556 44 G N -2.348 106.468 108.800 0.026 0.000 2.488 44 G HA2 0.580 4.537 3.960 -0.006 0.000 0.301 44 G HA3 0.580 4.537 3.960 -0.006 0.000 0.301 44 G C -1.467 173.500 174.900 0.112 0.000 1.339 44 G CA -0.226 44.910 45.100 0.059 0.000 0.803 44 G HN 0.820 nan 8.290 nan 0.000 0.482 45 T N 0.418 115.052 114.554 0.132 0.000 2.912 45 T HA 0.551 4.898 4.350 -0.006 0.000 0.299 45 T C -0.285 174.512 174.700 0.162 0.000 1.052 45 T CA -0.313 61.887 62.100 0.168 0.000 0.996 45 T CB 1.669 70.624 68.868 0.145 0.000 1.070 45 T HN 0.480 nan 8.240 nan 0.000 0.465 46 I N 3.149 123.827 120.570 0.180 0.000 2.371 46 I HA 0.241 4.408 4.170 -0.006 0.000 0.290 46 I C 0.742 176.942 176.117 0.138 0.000 1.028 46 I CA -0.251 61.144 61.300 0.159 0.000 1.345 46 I CB 0.966 39.054 38.000 0.147 0.000 1.407 46 I HN 0.578 nan 8.210 nan 0.000 0.501 47 L N 4.727 126.048 121.223 0.163 0.000 2.609 47 L HA 0.234 4.571 4.340 -0.006 0.000 0.230 47 L C 0.534 177.509 176.870 0.175 0.000 1.064 47 L CA 0.149 55.073 54.840 0.140 0.000 0.873 47 L CB 0.068 42.215 42.059 0.148 0.000 1.139 47 L HN 0.734 nan 8.230 nan 0.000 0.490 48 S N -1.763 114.093 115.700 0.261 0.000 2.611 48 S HA 0.125 4.591 4.470 -0.006 0.000 0.268 48 S C 0.365 175.161 174.600 0.328 0.000 1.156 48 S CA -0.429 57.967 58.200 0.327 0.000 0.817 48 S CB 1.433 64.838 63.200 0.341 0.000 1.122 48 S HN 0.291 nan 8.310 nan 0.000 0.466 49 E N 0.036 120.376 120.200 0.232 0.000 2.273 49 E HA -0.166 4.181 4.350 -0.006 0.000 0.198 49 E C 0.463 176.906 176.600 -0.262 0.000 1.002 49 E CA 1.502 57.811 56.400 -0.152 0.000 0.828 49 E CB -0.448 28.938 29.700 -0.524 0.000 0.747 49 E HN 0.563 nan 8.360 nan 0.000 0.491 50 F N -0.776 119.165 119.950 -0.016 0.000 2.712 50 F HA 0.288 4.812 4.527 -0.006 0.000 0.297 50 F C 0.132 175.721 175.800 -0.352 0.000 1.114 50 F CA -0.270 57.599 58.000 -0.219 0.000 1.305 50 F CB 0.490 39.296 39.000 -0.323 0.000 1.086 50 F HN -0.141 nan 8.300 nan 0.000 0.599 51 Y N 0.539 120.960 120.300 0.201 0.000 2.409 51 Y HA 0.558 5.104 4.550 -0.006 0.000 0.339 51 Y C -0.062 175.906 175.900 0.112 0.000 1.033 51 Y CA -1.303 56.878 58.100 0.135 0.000 1.094 51 Y CB 1.345 39.875 38.460 0.116 0.000 1.210 51 Y HN -0.361 nan 8.280 nan 0.000 0.456 52 I N 4.045 124.784 120.570 0.281 0.000 2.509 52 I HA 0.257 4.423 4.170 -0.006 0.000 0.293 52 I C -0.989 175.253 176.117 0.208 0.000 1.020 52 I CA -0.944 60.480 61.300 0.206 0.000 1.088 52 I CB 1.708 39.805 38.000 0.161 0.000 1.267 52 I HN 0.421 nan 8.210 nan 0.000 0.430 53 L N 5.463 126.790 121.223 0.174 0.000 2.275 53 L HA 0.637 4.974 4.340 -0.006 0.000 0.288 53 L C -0.048 176.892 176.870 0.117 0.000 1.046 53 L CA 0.592 55.529 54.840 0.161 0.000 0.805 53 L CB 1.339 43.492 42.059 0.157 0.000 1.193 53 L HN 0.747 nan 8.230 nan 0.000 0.426 54 T N 3.607 118.215 114.554 0.089 0.000 2.900 54 T HA 0.736 5.082 4.350 -0.006 0.000 0.303 54 T C -0.918 173.739 174.700 -0.072 0.000 1.142 54 T CA -0.241 61.861 62.100 0.003 0.000 1.007 54 T CB 1.304 70.152 68.868 -0.035 0.000 1.156 54 T HN 0.847 nan 8.240 nan 0.000 0.490 55 A N 2.403 125.128 122.820 -0.159 0.000 2.522 55 A HA 0.560 4.877 4.320 -0.006 0.000 0.256 55 A C 1.715 179.037 177.584 -0.437 0.000 1.086 55 A CA 0.446 52.313 52.037 -0.282 0.000 0.763 55 A CB -0.496 18.296 19.000 -0.347 0.000 1.024 55 A HN 1.276 nan 8.150 nan 0.000 0.502 56 A N 2.755 125.302 122.820 -0.454 0.000 1.896 56 A HA -0.277 4.040 4.320 -0.006 0.000 0.220 56 A C 1.967 179.129 177.584 -0.703 0.000 1.206 56 A CA 2.192 53.883 52.037 -0.578 0.000 0.647 56 A CB -1.243 17.259 19.000 -0.830 0.000 0.828 56 A HN 1.175 nan 8.150 nan 0.000 0.455 57 H N -1.402 117.109 119.070 -0.931 0.000 2.422 57 H HA -0.173 4.379 4.556 -0.006 0.000 0.298 57 H C 2.142 177.403 175.328 -0.112 0.000 1.098 57 H CA 1.583 57.275 56.048 -0.594 0.000 1.315 57 H CB -1.338 28.119 29.762 -0.509 0.000 1.382 57 H HN 0.429 nan 8.280 nan 0.000 0.523 58 c N 1.557 119.780 118.600 -0.629 0.000 2.396 58 c HA -0.153 4.414 4.570 -0.006 0.000 0.279 58 c C 2.567 176.706 174.090 0.082 0.000 1.229 58 c CA 0.813 57.016 56.329 -0.210 0.000 1.801 58 c CB -1.255 41.073 42.510 -0.304 0.000 2.050 58 c HN 0.496 nan 8.230 nan 0.000 0.491 59 L N -0.809 120.450 121.223 0.059 0.000 2.855 59 L HA 0.022 4.358 4.340 -0.006 0.000 0.257 59 L C -0.071 176.865 176.870 0.110 0.000 1.206 59 L CA 0.600 55.470 54.840 0.050 0.000 1.042 59 L CB -0.858 41.240 42.059 0.064 0.000 1.321 59 L HN 0.485 nan 8.230 nan 0.000 0.417 60 Y N -0.180 120.105 120.300 -0.024 0.000 2.517 60 Y HA 0.481 5.024 4.550 -0.011 0.000 0.330 60 Y C 1.218 177.068 175.900 -0.084 0.000 0.917 60 Y CA -0.654 57.446 58.100 -0.000 0.000 1.131 60 Y CB 0.402 38.917 38.460 0.092 0.000 1.175 60 Y HN 0.279 nan 8.280 nan 0.000 0.620 61 A N 0.700 123.196 122.820 -0.539 0.000 2.901 61 A HA -0.319 3.997 4.320 -0.006 0.000 1.011 61 A C 1.289 178.753 177.584 -0.201 0.000 2.034 61 A CA 1.952 53.674 52.037 -0.525 0.000 2.671 61 A CB -0.022 18.481 19.000 -0.828 0.000 1.490 61 A HN 0.707 nan 8.150 nan 0.000 0.746 62 K N -0.772 119.574 120.400 -0.091 0.000 2.353 62 K HA 0.209 4.526 4.320 -0.006 0.000 0.206 62 K C 0.874 177.510 176.600 0.060 0.000 1.191 62 K CA 0.628 56.901 56.287 -0.024 0.000 0.897 62 K CB 0.399 32.885 32.500 -0.022 0.000 1.283 62 K HN 0.732 nan 8.250 nan 0.000 0.477 63 R N 0.741 121.301 120.500 0.101 0.000 2.574 63 R HA 0.275 4.612 4.340 -0.006 0.000 0.288 63 R C -1.733 174.722 176.300 0.258 0.000 1.004 63 R CA -0.646 55.539 56.100 0.141 0.000 0.895 63 R CB 1.091 31.423 30.300 0.053 0.000 1.191 63 R HN 0.049 nan 8.270 nan 0.000 0.444 64 F N 1.395 121.409 119.950 0.107 0.000 2.576 64 F HA 0.651 5.174 4.527 -0.006 0.000 0.313 64 F C -1.300 174.579 175.800 0.131 0.000 1.078 64 F CA -1.111 56.998 58.000 0.183 0.000 0.921 64 F CB 1.455 40.666 39.000 0.352 0.000 1.232 64 F HN 0.120 nan 8.300 nan 0.000 0.459 65 K N 1.881 122.390 120.400 0.182 0.000 2.221 65 K HA 0.644 4.960 4.320 -0.006 0.000 0.243 65 K C -1.332 175.381 176.600 0.189 0.000 0.968 65 K CA -1.002 55.324 56.287 0.064 0.000 0.846 65 K CB 2.660 35.200 32.500 0.068 0.000 1.141 65 K HN 0.739 nan 8.250 nan 0.000 0.434 66 V N 2.464 122.466 119.914 0.146 0.000 2.350 66 V HA 0.411 4.528 4.120 -0.006 0.000 0.285 66 V C -0.444 175.743 176.094 0.155 0.000 1.014 66 V CA -0.730 61.677 62.300 0.178 0.000 0.831 66 V CB 1.064 32.998 31.823 0.186 0.000 1.000 66 V HN 0.700 nan 8.190 nan 0.000 0.433 67 R N 4.953 125.521 120.500 0.114 0.000 2.404 67 R HA 0.822 5.158 4.340 -0.006 0.000 0.291 67 R C -0.851 175.512 176.300 0.105 0.000 1.025 67 R CA -0.140 56.017 56.100 0.094 0.000 0.991 67 R CB 1.794 32.118 30.300 0.040 0.000 1.053 67 R HN 0.882 nan 8.270 nan 0.000 0.479 68 V N 0.591 120.574 119.914 0.114 0.000 3.114 68 V HA 0.803 4.919 4.120 -0.006 0.000 0.308 68 V C 0.446 176.592 176.094 0.086 0.000 1.168 68 V CA -0.021 62.345 62.300 0.110 0.000 1.015 68 V CB 1.481 33.383 31.823 0.132 0.000 1.050 68 V HN 0.931 nan 8.190 nan 0.000 0.433 69 G N 1.044 109.884 108.800 0.066 0.000 2.217 69 G HA2 -0.208 3.749 3.960 -0.006 0.000 0.246 69 G HA3 -0.208 3.749 3.960 -0.006 0.000 0.246 69 G C -0.013 174.915 174.900 0.046 0.000 0.990 69 G CA 0.437 45.562 45.100 0.043 0.000 0.627 69 G HN 1.091 nan 8.290 nan 0.000 0.522 70 D N 0.318 120.765 120.400 0.077 0.000 2.312 70 D HA 0.540 5.176 4.640 -0.006 0.000 0.252 70 D C 1.366 177.812 176.300 0.243 0.000 1.150 70 D CA -0.310 53.748 54.000 0.096 0.000 0.870 70 D CB 0.440 41.249 40.800 0.016 0.000 1.153 70 D HN 0.371 nan 8.370 nan 0.000 0.457 71 R N 2.489 123.107 120.500 0.197 0.000 2.565 71 R HA 0.184 4.520 4.340 -0.006 0.000 0.347 71 R C -0.001 176.462 176.300 0.271 0.000 1.010 71 R CA -0.398 55.843 56.100 0.235 0.000 1.126 71 R CB 0.426 30.764 30.300 0.063 0.000 1.331 71 R HN 0.274 nan 8.270 nan 0.000 0.552 72 N N 0.576 119.398 118.700 0.203 0.000 2.718 72 N HA -0.026 4.711 4.740 -0.006 0.000 0.260 72 N C -0.893 174.598 175.510 -0.032 0.000 1.089 72 N CA -0.098 53.021 53.050 0.115 0.000 1.021 72 N CB 1.877 40.404 38.487 0.068 0.000 1.618 72 N HN -0.024 nan 8.380 nan 0.000 0.554 73 T N 0.859 115.350 114.554 -0.106 0.000 3.591 73 T HA 0.389 4.736 4.350 -0.006 0.000 0.232 73 T C 0.138 174.792 174.700 -0.076 0.000 1.116 73 T CA -0.083 61.914 62.100 -0.172 0.000 1.063 73 T CB -0.556 68.149 68.868 -0.271 0.000 1.227 73 T HN 0.689 nan 8.240 nan 0.000 0.685 74 E N -0.866 119.308 120.200 -0.043 0.000 2.108 74 E HA 0.035 4.382 4.350 -0.006 0.000 0.135 74 E C -0.415 176.178 176.600 -0.012 0.000 0.799 74 E CA -0.486 55.901 56.400 -0.023 0.000 1.327 74 E CB -0.608 29.085 29.700 -0.011 0.000 1.948 74 E HN 0.557 nan 8.360 nan 0.000 0.575 75 Q N 0.988 120.781 119.800 -0.011 0.000 2.275 75 Q HA 0.351 4.687 4.340 -0.006 0.000 0.258 75 Q C -1.415 174.582 176.000 -0.006 0.000 0.960 75 Q CA -0.806 54.994 55.803 -0.004 0.000 0.801 75 Q CB 2.241 30.981 28.738 0.003 0.000 1.302 75 Q HN 0.126 nan 8.270 nan 0.000 0.433 76 E N 1.812 122.007 120.200 -0.007 0.000 2.480 76 E HA -0.098 4.249 4.350 -0.006 0.000 0.258 76 E C -0.360 176.239 176.600 -0.003 0.000 0.984 76 E CA 0.824 57.220 56.400 -0.007 0.000 0.930 76 E CB 0.581 30.276 29.700 -0.008 0.000 0.936 76 E HN 0.505 nan 8.360 nan 0.000 0.466 77 E N 3.140 123.340 120.200 -0.001 0.000 2.476 77 E HA 0.210 4.557 4.350 -0.006 0.000 0.196 77 E C 1.237 177.836 176.600 -0.000 0.000 1.029 77 E CA 0.392 56.793 56.400 0.002 0.000 0.896 77 E CB 0.589 30.293 29.700 0.007 0.000 1.012 77 E HN 0.875 nan 8.360 nan 0.000 0.475 78 G N 0.721 109.520 108.800 -0.002 0.000 2.855 78 G HA2 -0.424 3.532 3.960 -0.006 0.000 0.231 78 G HA3 -0.424 3.532 3.960 -0.006 0.000 0.231 78 G C 1.308 176.208 174.900 -0.000 0.000 1.242 78 G CA 0.336 45.435 45.100 -0.003 0.000 0.789 78 G HN 0.505 nan 8.290 nan 0.000 0.517 79 G N 1.002 109.804 108.800 0.003 0.000 2.534 79 G HA2 0.341 4.297 3.960 -0.006 0.000 0.217 79 G HA3 0.341 4.297 3.960 -0.006 0.000 0.217 79 G C 0.793 175.703 174.900 0.016 0.000 1.128 79 G CA 1.390 46.495 45.100 0.008 0.000 0.784 79 G HN 0.688 nan 8.290 nan 0.000 0.542 80 E N 0.059 120.268 120.200 0.015 0.000 2.683 80 E HA 0.508 4.855 4.350 -0.006 0.000 0.266 80 E C 0.284 176.897 176.600 0.023 0.000 1.434 80 E CA 0.751 57.165 56.400 0.023 0.000 1.137 80 E CB 0.229 29.937 29.700 0.012 0.000 0.992 80 E HN 0.428 nan 8.360 nan 0.000 0.607 81 A N -1.128 121.709 122.820 0.029 0.000 2.601 81 A HA 0.436 4.753 4.320 -0.006 0.000 0.303 81 A C -1.304 176.299 177.584 0.031 0.000 1.004 81 A CA -0.818 51.226 52.037 0.012 0.000 0.742 81 A CB 0.503 19.517 19.000 0.024 0.000 1.250 81 A HN 0.243 nan 8.150 nan 0.000 0.406 82 V N 2.949 122.849 119.914 -0.024 0.000 2.973 82 V HA 0.711 4.827 4.120 -0.006 0.000 0.314 82 V C -0.154 175.907 176.094 -0.054 0.000 1.066 82 V CA -0.460 61.843 62.300 0.005 0.000 1.021 82 V CB 1.773 33.589 31.823 -0.012 0.000 1.076 82 V HN 0.910 nan 8.190 nan 0.000 0.462 83 H N 1.383 120.458 119.070 0.008 0.000 3.026 83 H HA 0.380 4.932 4.556 -0.006 0.000 0.352 83 H C -0.998 174.315 175.328 -0.024 0.000 1.090 83 H CA -0.552 55.496 56.048 0.001 0.000 1.268 83 H CB 2.072 31.847 29.762 0.021 0.000 1.816 83 H HN 0.723 nan 8.280 nan 0.000 0.518 84 E N 1.847 122.100 120.200 0.089 0.000 2.283 84 E HA 0.333 4.680 4.350 -0.006 0.000 0.271 84 E C -0.261 176.319 176.600 -0.034 0.000 1.031 84 E CA -1.007 55.384 56.400 -0.015 0.000 0.868 84 E CB 2.353 32.031 29.700 -0.037 0.000 1.094 84 E HN 0.110 nan 8.360 nan 0.000 0.401 85 V N 2.328 122.143 119.914 -0.164 0.000 2.498 85 V HA -0.008 4.108 4.120 -0.006 0.000 0.279 85 V C 1.211 177.234 176.094 -0.119 0.000 1.048 85 V CA 0.219 62.418 62.300 -0.169 0.000 0.967 85 V CB 1.187 32.792 31.823 -0.362 0.000 0.988 85 V HN 0.838 nan 8.190 nan 0.000 0.473 86 E N 3.357 123.507 120.200 -0.083 0.000 2.166 86 E HA 0.108 4.455 4.350 -0.006 0.000 0.192 86 E C 0.057 176.620 176.600 -0.062 0.000 0.967 86 E CA 0.676 57.030 56.400 -0.078 0.000 0.840 86 E CB 0.959 30.597 29.700 -0.102 0.000 0.795 86 E HN 0.677 nan 8.360 nan 0.000 0.470 87 V N -1.314 118.573 119.914 -0.043 0.000 2.969 87 V HA 0.499 4.616 4.120 -0.006 0.000 0.304 87 V C -0.914 175.211 176.094 0.052 0.000 1.192 87 V CA -1.177 61.122 62.300 -0.002 0.000 0.962 87 V CB 1.454 33.273 31.823 -0.007 0.000 1.045 87 V HN -0.129 nan 8.190 nan 0.000 0.428 88 V N 5.613 125.582 119.914 0.091 0.000 2.417 88 V HA 0.649 4.766 4.120 -0.006 0.000 0.291 88 V C -0.322 175.860 176.094 0.147 0.000 1.024 88 V CA -0.517 61.880 62.300 0.162 0.000 0.861 88 V CB 1.354 33.313 31.823 0.226 0.000 0.985 88 V HN 0.835 nan 8.190 nan 0.000 0.436 89 I N 7.213 127.882 120.570 0.164 0.000 2.361 89 I HA 0.412 4.578 4.170 -0.006 0.000 0.282 89 I C 0.234 176.530 176.117 0.298 0.000 1.075 89 I CA -0.329 61.065 61.300 0.158 0.000 1.205 89 I CB 0.839 38.851 38.000 0.020 0.000 1.406 89 I HN 0.575 nan 8.210 nan 0.000 0.481 90 K N 4.409 124.979 120.400 0.282 0.000 2.174 90 K HA 0.173 4.489 4.320 -0.006 0.000 0.275 90 K C 0.152 176.994 176.600 0.403 0.000 1.015 90 K CA -0.597 55.871 56.287 0.302 0.000 0.933 90 K CB 0.748 33.396 32.500 0.246 0.000 1.025 90 K HN 0.414 nan 8.250 nan 0.000 0.463 91 H N 4.346 123.534 119.070 0.196 0.000 3.089 91 H HA -0.001 4.551 4.556 -0.007 0.000 0.262 91 H C 0.261 175.641 175.328 0.086 0.000 1.160 91 H CA 0.097 56.158 56.048 0.022 0.000 1.482 91 H CB 0.107 29.531 29.762 -0.564 0.000 1.511 91 H HN 0.726 nan 8.280 nan 0.000 0.483 92 N N 4.662 123.493 118.700 0.218 0.000 2.116 92 N HA -0.329 4.408 4.740 -0.006 0.000 0.178 92 N C 1.122 176.750 175.510 0.196 0.000 0.884 92 N CA 1.902 55.060 53.050 0.180 0.000 0.882 92 N CB -0.369 38.165 38.487 0.079 0.000 1.026 92 N HN 0.567 nan 8.380 nan 0.000 0.875 93 R N 0.257 120.838 120.500 0.134 0.000 2.416 93 R HA -0.041 4.295 4.340 -0.006 0.000 0.205 93 R C 0.057 176.364 176.300 0.011 0.000 1.150 93 R CA -0.069 55.990 56.100 -0.068 0.000 1.139 93 R CB -1.269 28.752 30.300 -0.465 0.000 0.861 93 R HN 0.291 nan 8.270 nan 0.000 0.480 94 F N 1.619 121.586 119.950 0.029 0.000 2.406 94 F HA 0.119 4.647 4.527 0.002 0.000 0.327 94 F C 0.128 175.947 175.800 0.032 0.000 1.153 94 F CA -0.198 57.828 58.000 0.043 0.000 1.218 94 F CB 0.988 40.007 39.000 0.031 0.000 1.215 94 F HN -0.074 nan 8.300 nan 0.000 0.570 95 T N 3.715 117.503 114.554 -1.278 0.000 3.798 95 T HA 0.200 4.547 4.350 -0.006 0.000 0.339 95 T C 0.251 174.347 174.700 -1.006 0.000 0.967 95 T CA -0.996 60.505 62.100 -0.998 0.000 1.046 95 T CB 1.230 69.869 68.868 -0.382 0.000 1.092 95 T HN 0.626 nan 8.240 nan 0.000 0.465 96 K N 2.763 122.592 120.400 -0.951 0.000 2.089 96 K HA -0.243 4.074 4.320 -0.006 0.000 0.210 96 K C 1.660 178.132 176.600 -0.214 0.000 1.048 96 K CA 2.030 58.118 56.287 -0.331 0.000 0.926 96 K CB -0.607 31.756 32.500 -0.227 0.000 0.714 96 K HN 0.827 nan 8.250 nan 0.000 0.448 97 E N 1.058 121.090 120.200 -0.281 0.000 2.273 97 E HA -0.183 4.164 4.350 -0.006 0.000 0.198 97 E C 1.395 177.794 176.600 -0.335 0.000 1.002 97 E CA 2.001 58.233 56.400 -0.280 0.000 0.828 97 E CB -0.549 29.029 29.700 -0.203 0.000 0.747 97 E HN 0.682 nan 8.360 nan 0.000 0.491 98 T N -5.262 109.123 114.554 -0.282 0.000 2.992 98 T HA 0.095 4.442 4.350 -0.006 0.000 0.255 98 T C 0.720 175.311 174.700 -0.182 0.000 0.938 98 T CA -0.007 61.933 62.100 -0.266 0.000 0.895 98 T CB -0.397 68.399 68.868 -0.121 0.000 1.221 98 T HN 0.260 nan 8.240 nan 0.000 0.512 99 Y N 1.136 121.251 120.300 -0.309 0.000 4.366 99 Y HA -0.187 4.358 4.550 -0.008 0.000 0.236 99 Y C -0.130 175.841 175.900 0.119 0.000 1.142 99 Y CA 0.009 58.052 58.100 -0.095 0.000 2.024 99 Y CB -1.560 36.594 38.460 -0.510 0.000 1.621 99 Y HN 0.402 nan 8.280 nan 0.000 0.694 100 D N -0.062 120.477 120.400 0.233 0.000 2.225 100 D HA 0.413 5.050 4.640 -0.006 0.000 0.248 100 D C -0.070 176.460 176.300 0.382 0.000 1.096 100 D CA 0.166 54.300 54.000 0.222 0.000 0.863 100 D CB 0.257 41.177 40.800 0.201 0.000 1.156 100 D HN 0.130 nan 8.370 nan 0.000 0.450 101 F N 1.378 121.351 119.950 0.038 0.000 3.006 101 F HA -0.205 4.318 4.527 -0.007 0.000 0.318 101 F C 0.127 175.748 175.800 -0.297 0.000 0.936 101 F CA 0.021 57.823 58.000 -0.330 0.000 1.151 101 F CB -1.249 37.434 39.000 -0.529 0.000 1.212 101 F HN 0.385 nan 8.300 nan 0.000 0.687 102 D N 2.429 122.766 120.400 -0.105 0.000 2.551 102 D HA 0.507 5.144 4.640 -0.006 0.000 0.223 102 D C -0.052 176.037 176.300 -0.350 0.000 1.144 102 D CA 0.400 54.227 54.000 -0.288 0.000 1.025 102 D CB 0.145 40.892 40.800 -0.088 0.000 1.085 102 D HN 0.444 nan 8.370 nan 0.000 0.506 103 I N 0.960 121.271 120.570 -0.432 0.000 2.918 103 I HA 0.715 4.881 4.170 -0.006 0.000 0.301 103 I C -1.854 174.171 176.117 -0.154 0.000 1.312 103 I CA -0.599 60.496 61.300 -0.342 0.000 1.007 103 I CB 1.732 39.364 38.000 -0.614 0.000 1.281 103 I HN 0.299 nan 8.210 nan 0.000 0.440 104 A N 5.094 127.961 122.820 0.078 0.000 2.601 104 A HA 0.789 5.106 4.320 -0.006 0.000 0.291 104 A C -2.149 175.629 177.584 0.325 0.000 1.075 104 A CA -0.508 51.701 52.037 0.286 0.000 0.671 104 A CB 1.864 20.939 19.000 0.125 0.000 1.277 104 A HN 0.459 nan 8.150 nan 0.000 0.417 105 V N 1.281 121.385 119.914 0.315 0.000 2.569 105 V HA 0.455 4.572 4.120 -0.006 0.000 0.301 105 V C -0.844 175.395 176.094 0.241 0.000 1.044 105 V CA -0.264 62.182 62.300 0.242 0.000 0.874 105 V CB 1.503 33.414 31.823 0.147 0.000 1.002 105 V HN 0.744 nan 8.190 nan 0.000 0.424 106 L N 4.621 126.001 121.223 0.261 0.000 2.295 106 L HA 0.673 5.009 4.340 -0.006 0.000 0.285 106 L C 0.165 177.132 176.870 0.161 0.000 1.035 106 L CA -0.494 54.482 54.840 0.226 0.000 0.806 106 L CB 1.268 43.486 42.059 0.265 0.000 1.214 106 L HN 0.585 nan 8.230 nan 0.000 0.426 107 R N 3.831 124.339 120.500 0.013 0.000 2.294 107 R HA 0.559 4.896 4.340 -0.006 0.000 0.319 107 R C -0.773 175.410 176.300 -0.196 0.000 0.984 107 R CA -0.633 55.270 56.100 -0.327 0.000 0.861 107 R CB 0.923 30.960 30.300 -0.438 0.000 1.104 107 R HN 0.630 nan 8.270 nan 0.000 0.451 108 L N 4.102 125.242 121.223 -0.139 0.000 2.452 108 L HA 0.095 4.431 4.340 -0.006 0.000 0.267 108 L C 1.683 178.580 176.870 0.046 0.000 1.188 108 L CA -0.290 54.551 54.840 0.001 0.000 0.821 108 L CB 0.622 42.672 42.059 -0.015 0.000 1.102 108 L HN 0.648 nan 8.230 nan 0.000 0.470 109 K N 0.686 121.137 120.400 0.084 0.000 2.103 109 K HA -0.026 4.290 4.320 -0.006 0.000 0.204 109 K C 0.649 177.358 176.600 0.181 0.000 1.052 109 K CA 0.934 57.257 56.287 0.060 0.000 0.945 109 K CB 0.104 32.624 32.500 0.034 0.000 0.722 109 K HN 0.868 nan 8.250 nan 0.000 0.443 110 T N -0.544 114.187 114.554 0.295 0.000 2.908 110 T HA 0.521 4.868 4.350 -0.006 0.000 0.290 110 T C -2.923 171.973 174.700 0.326 0.000 1.034 110 T CA -2.392 59.895 62.100 0.313 0.000 1.010 110 T CB 2.374 71.333 68.868 0.153 0.000 1.068 110 T HN -0.208 nan 8.240 nan 0.000 0.481 111 P HA 0.376 nan 4.420 nan 0.000 0.275 111 P C -0.327 176.866 177.300 -0.179 0.000 1.228 111 P CA -0.608 62.138 63.100 -0.591 0.000 0.786 111 P CB 0.413 31.608 31.700 -0.841 0.000 0.927 112 I N 1.384 121.769 120.570 -0.308 0.000 2.581 112 I HA 0.180 4.346 4.170 -0.006 0.000 0.288 112 I C 0.626 176.615 176.117 -0.214 0.000 1.047 112 I CA 0.085 61.324 61.300 -0.100 0.000 1.374 112 I CB 0.805 38.770 38.000 -0.059 0.000 1.423 112 I HN 0.343 nan 8.210 nan 0.000 0.549 113 T N 2.443 116.962 114.554 -0.058 0.000 2.809 113 T HA 0.416 4.762 4.350 -0.006 0.000 0.296 113 T C -0.377 174.346 174.700 0.038 0.000 1.015 113 T CA -0.683 61.328 62.100 -0.148 0.000 0.954 113 T CB 0.202 69.026 68.868 -0.073 0.000 0.950 113 T HN 0.089 nan 8.240 nan 0.000 0.450 114 F N 5.231 125.173 119.950 -0.012 0.000 2.518 114 F HA 0.292 4.816 4.527 -0.006 0.000 0.375 114 F C 1.431 177.227 175.800 -0.006 0.000 1.097 114 F CA -1.085 56.913 58.000 -0.004 0.000 1.108 114 F CB -0.355 38.644 39.000 -0.001 0.000 1.078 114 F HN 0.633 nan 8.300 nan 0.000 0.564 115 R N 3.499 124.106 120.500 0.178 0.000 3.234 115 R HA 0.669 5.006 4.340 -0.006 0.000 0.223 115 R C -0.270 176.063 176.300 0.056 0.000 1.644 115 R CA -0.962 55.191 56.100 0.088 0.000 1.009 115 R CB 0.340 30.673 30.300 0.054 0.000 1.959 115 R HN 0.504 nan 8.270 nan 0.000 0.534 116 M N 0.605 120.217 119.600 0.019 0.000 2.202 116 M HA 0.127 4.603 4.480 -0.006 0.000 0.316 116 M C -0.412 175.868 176.300 -0.033 0.000 1.138 116 M CA 0.854 56.145 55.300 -0.015 0.000 1.151 116 M CB 0.273 32.860 32.600 -0.021 0.000 1.422 116 M HN 0.739 nan 8.290 nan 0.000 0.471 117 N N -0.844 117.807 118.700 -0.082 0.000 2.809 117 N HA -0.165 4.572 4.740 -0.006 0.000 0.244 117 N C -1.393 174.061 175.510 -0.093 0.000 1.018 117 N CA 1.134 54.117 53.050 -0.112 0.000 0.917 117 N CB -1.325 37.121 38.487 -0.068 0.000 1.130 117 N HN 0.337 nan 8.380 nan 0.000 0.591 118 V N -0.837 119.045 119.914 -0.053 0.000 2.501 118 V HA 0.825 4.942 4.120 -0.006 0.000 0.277 118 V C -0.346 175.731 176.094 -0.028 0.000 1.004 118 V CA -0.166 62.135 62.300 0.001 0.000 0.862 118 V CB 1.407 33.289 31.823 0.099 0.000 1.035 118 V HN 0.326 nan 8.190 nan 0.000 0.448 119 A N 6.844 129.563 122.820 -0.169 0.000 2.593 119 A HA 1.093 5.409 4.320 -0.006 0.000 0.290 119 A C -3.239 174.124 177.584 -0.368 0.000 1.126 119 A CA -1.539 50.218 52.037 -0.467 0.000 0.695 119 A CB 2.730 21.580 19.000 -0.250 0.000 1.290 119 A HN 0.453 nan 8.150 nan 0.000 0.414 120 P HA 0.580 nan 4.420 nan 0.000 0.293 120 P C -0.587 176.673 177.300 -0.066 0.000 1.291 120 P CA -0.161 62.819 63.100 -0.200 0.000 0.867 120 P CB 1.980 33.542 31.700 -0.229 0.000 1.074 121 A N 2.192 124.979 122.820 -0.055 0.000 2.293 121 A HA 0.481 4.798 4.320 -0.006 0.000 0.302 121 A C 0.287 177.720 177.584 -0.252 0.000 1.119 121 A CA -0.389 51.460 52.037 -0.312 0.000 0.823 121 A CB -0.040 18.598 19.000 -0.604 0.000 1.097 121 A HN 0.648 nan 8.150 nan 0.000 0.491 122 C N 1.470 120.540 119.300 -0.384 0.000 2.595 122 C HA 0.514 4.970 4.460 -0.006 0.000 0.384 122 C C 0.694 175.636 174.990 -0.080 0.000 1.289 122 C CA -0.645 58.180 59.018 -0.321 0.000 2.372 122 C CB -0.313 26.995 27.740 -0.720 0.000 2.593 122 C HN 0.674 nan 8.230 nan 0.000 0.639 123 L N 1.495 122.775 121.223 0.094 0.000 2.421 123 L HA 0.594 4.931 4.340 -0.006 0.000 0.267 123 L C 0.255 177.365 176.870 0.400 0.000 1.036 123 L CA 0.034 55.007 54.840 0.222 0.000 0.829 123 L CB 0.453 42.597 42.059 0.142 0.000 1.437 123 L HN 0.665 nan 8.230 nan 0.000 0.488 124 E N 0.639 120.901 120.200 0.103 0.000 2.187 124 E HA 0.203 4.550 4.350 -0.006 0.000 0.268 124 E C 0.546 177.207 176.600 0.102 0.000 0.896 124 E CA -0.493 55.957 56.400 0.084 0.000 0.766 124 E CB 1.960 31.680 29.700 0.034 0.000 1.142 124 E HN 0.511 nan 8.360 nan 0.000 0.408 125 R N 3.503 124.037 120.500 0.057 0.000 2.264 125 R HA -0.263 4.074 4.340 -0.006 0.000 0.223 125 R C 0.795 177.086 176.300 -0.015 0.000 1.090 125 R CA 2.846 58.953 56.100 0.013 0.000 0.857 125 R CB -0.327 29.973 30.300 0.001 0.000 0.835 125 R HN 0.536 nan 8.270 nan 0.000 0.428 126 D N -0.823 119.572 120.400 -0.008 0.000 2.191 126 D HA -0.232 4.404 4.640 -0.006 0.000 0.195 126 D C 1.415 177.691 176.300 -0.040 0.000 1.003 126 D CA 1.503 55.483 54.000 -0.033 0.000 0.867 126 D CB -0.550 40.244 40.800 -0.011 0.000 0.926 126 D HN 0.463 nan 8.370 nan 0.000 0.450 127 W N 1.707 122.912 121.300 -0.158 0.000 2.353 127 W HA -0.121 4.536 4.660 -0.006 0.000 0.319 127 W C 2.508 178.860 176.519 -0.278 0.000 1.207 127 W CA 2.414 59.632 57.345 -0.212 0.000 1.291 127 W CB -0.706 28.621 29.460 -0.223 0.000 1.159 127 W HN -0.011 nan 8.180 nan 0.000 0.478 128 A N 0.703 123.426 122.820 -0.161 0.000 1.859 128 A HA -0.342 3.975 4.320 -0.006 0.000 0.218 128 A C 1.800 179.113 177.584 -0.451 0.000 1.209 128 A CA 2.510 54.331 52.037 -0.361 0.000 0.639 128 A CB -1.361 17.556 19.000 -0.138 0.000 0.835 128 A HN 0.515 nan 8.150 nan 0.000 0.450 129 E N -0.488 119.521 120.200 -0.319 0.000 2.187 129 E HA -0.172 4.174 4.350 -0.006 0.000 0.199 129 E C 1.478 177.851 176.600 -0.378 0.000 1.004 129 E CA 1.271 57.473 56.400 -0.330 0.000 0.813 129 E CB -0.239 29.320 29.700 -0.236 0.000 0.736 129 E HN 0.480 nan 8.360 nan 0.000 0.468 130 S N -0.434 115.022 115.700 -0.406 0.000 2.602 130 S HA 0.129 4.595 4.470 -0.006 0.000 0.246 130 S C 1.018 175.300 174.600 -0.529 0.000 1.009 130 S CA -0.091 57.867 58.200 -0.402 0.000 1.052 130 S CB -0.509 62.503 63.200 -0.313 0.000 0.778 130 S HN 0.245 nan 8.310 nan 0.000 0.455 131 M N -0.204 119.095 119.600 -0.503 0.000 2.726 131 M HA -0.315 4.162 4.480 -0.006 0.000 0.117 131 M C 1.760 177.458 176.300 -1.003 0.000 0.733 131 M CA 2.311 57.075 55.300 -0.893 0.000 0.443 131 M CB -2.628 29.468 32.600 -0.841 0.000 1.686 131 M HN 0.668 nan 8.290 nan 0.000 0.248 132 T N -1.932 112.266 114.554 -0.593 0.000 3.072 132 T HA 0.014 4.361 4.350 -0.006 0.000 0.266 132 T C 0.589 175.117 174.700 -0.287 0.000 1.127 132 T CA 1.062 62.905 62.100 -0.427 0.000 1.107 132 T CB -0.018 68.644 68.868 -0.343 0.000 0.910 132 T HN 0.520 nan 8.240 nan 0.000 0.513 133 Q N 0.919 120.577 119.800 -0.237 0.000 2.479 133 Q HA 0.146 4.482 4.340 -0.006 0.000 0.267 133 Q C 1.611 177.685 176.000 0.123 0.000 1.071 133 Q CA -0.017 55.761 55.803 -0.041 0.000 0.935 133 Q CB 0.677 29.432 28.738 0.028 0.000 1.295 133 Q HN -0.036 nan 8.270 nan 0.000 0.476 134 K N 0.199 120.658 120.400 0.098 0.000 2.002 134 K HA -0.062 4.255 4.320 -0.006 0.000 0.209 134 K C 0.744 177.437 176.600 0.155 0.000 1.048 134 K CA 1.742 58.094 56.287 0.109 0.000 0.930 134 K CB -0.321 32.210 32.500 0.051 0.000 0.714 134 K HN 0.899 nan 8.250 nan 0.000 0.438 135 T N -3.387 111.213 114.554 0.076 0.000 2.831 135 T HA 0.694 5.041 4.350 -0.006 0.000 0.287 135 T C 0.091 174.664 174.700 -0.211 0.000 1.070 135 T CA -0.509 61.538 62.100 -0.089 0.000 1.010 135 T CB 2.103 70.934 68.868 -0.061 0.000 1.264 135 T HN 0.151 nan 8.240 nan 0.000 0.532 136 G N -0.211 108.388 108.800 -0.335 0.000 2.818 136 G HA2 0.677 4.634 3.960 -0.006 0.000 0.286 136 G HA3 0.677 4.634 3.960 -0.006 0.000 0.286 136 G C -1.573 173.128 174.900 -0.332 0.000 1.364 136 G CA -0.849 44.032 45.100 -0.364 0.000 0.938 136 G HN 0.721 nan 8.290 nan 0.000 0.490 137 I N 0.951 121.264 120.570 -0.428 0.000 2.418 137 I HA 0.439 4.605 4.170 -0.006 0.000 0.287 137 I C -0.587 175.340 176.117 -0.317 0.000 1.008 137 I CA -0.843 60.322 61.300 -0.224 0.000 1.104 137 I CB 1.094 39.118 38.000 0.040 0.000 1.264 137 I HN 0.235 nan 8.210 nan 0.000 0.438 138 V N 7.075 126.894 119.914 -0.158 0.000 2.604 138 V HA 0.829 4.945 4.120 -0.006 0.000 0.305 138 V C -0.269 175.841 176.094 0.027 0.000 1.043 138 V CA -0.045 62.250 62.300 -0.009 0.000 0.888 138 V CB 2.039 33.959 31.823 0.163 0.000 0.995 138 V HN 0.950 nan 8.190 nan 0.000 0.429 139 S N 4.248 119.974 115.700 0.044 0.000 2.607 139 S HA 1.042 5.509 4.470 -0.006 0.000 0.273 139 S C -0.418 174.158 174.600 -0.041 0.000 1.148 139 S CA -0.082 58.104 58.200 -0.023 0.000 0.833 139 S CB 1.872 65.035 63.200 -0.063 0.000 1.130 139 S HN 2.096 nan 8.310 nan 0.000 0.470 140 G N -0.278 108.435 108.800 -0.144 0.000 2.313 140 G HA2 0.439 4.396 3.960 -0.006 0.000 0.296 140 G HA3 0.439 4.396 3.960 -0.006 0.000 0.296 140 G C -1.172 173.566 174.900 -0.269 0.000 1.356 140 G CA -0.717 44.289 45.100 -0.156 0.000 0.833 140 G HN 0.568 nan 8.290 nan 0.000 0.552 141 F N 1.478 121.434 119.950 0.009 0.000 2.695 141 F HA 0.379 4.902 4.527 -0.006 0.000 0.303 141 F C 1.964 177.780 175.800 0.026 0.000 1.091 141 F CA 0.192 58.199 58.000 0.012 0.000 1.300 141 F CB 0.572 39.575 39.000 0.006 0.000 1.071 141 F HN 0.652 nan 8.300 nan 0.000 0.578 142 G N 0.505 109.397 108.800 0.154 0.000 2.716 142 G HA2 0.102 4.059 3.960 -0.006 0.000 0.251 142 G HA3 0.102 4.059 3.960 -0.006 0.000 0.251 142 G C 0.201 175.165 174.900 0.106 0.000 1.224 142 G CA -0.683 44.491 45.100 0.123 0.000 0.891 142 G HN 0.147 nan 8.290 nan 0.000 0.561 143 R N -1.087 119.473 120.500 0.101 0.000 2.644 143 R HA 0.004 4.341 4.340 -0.006 0.000 0.265 143 R C 1.339 177.693 176.300 0.091 0.000 0.985 143 R CA 1.114 57.273 56.100 0.100 0.000 1.097 143 R CB 0.097 30.460 30.300 0.105 0.000 0.931 143 R HN 0.662 nan 8.270 nan 0.000 0.419 144 T N -1.054 113.563 114.554 0.105 0.000 3.186 144 T HA 0.107 4.454 4.350 -0.006 0.000 0.257 144 T C 0.231 175.029 174.700 0.163 0.000 1.029 144 T CA -0.193 61.969 62.100 0.102 0.000 0.916 144 T CB -0.193 68.728 68.868 0.089 0.000 1.041 144 T HN 0.704 nan 8.240 nan 0.000 0.562 148 K N 0.462 121.172 120.400 0.516 0.000 2.365 148 K HA 0.242 4.559 4.320 -0.006 0.000 0.195 148 K C 0.994 177.648 176.600 0.091 0.000 1.079 148 K CA 0.408 56.810 56.287 0.192 0.000 0.979 148 K CB 0.952 33.507 32.500 0.091 0.000 0.929 148 K HN 0.047 nan 8.250 nan 0.000 0.523 149 G N 2.419 111.266 108.800 0.079 0.000 2.794 149 G HA2 -0.087 3.870 3.960 -0.006 0.000 0.249 149 G HA3 -0.087 3.870 3.960 -0.006 0.000 0.249 149 G C -0.175 174.764 174.900 0.065 0.000 1.236 149 G CA -0.262 44.858 45.100 0.034 0.000 0.880 149 G HN 0.302 nan 8.290 nan 0.000 0.586 150 R N -0.551 119.980 120.500 0.051 0.000 2.543 150 R HA 0.435 4.771 4.340 -0.006 0.000 0.268 150 R C 0.417 176.761 176.300 0.074 0.000 1.067 150 R CA -0.730 55.405 56.100 0.058 0.000 1.142 150 R CB 0.622 30.948 30.300 0.044 0.000 1.110 150 R HN 0.521 nan 8.270 nan 0.000 0.549 151 Q N 0.739 120.587 119.800 0.080 0.000 2.539 151 Q HA -0.039 4.297 4.340 -0.006 0.000 0.268 151 Q C -0.432 175.629 176.000 0.102 0.000 1.109 151 Q CA 0.523 56.385 55.803 0.098 0.000 0.968 151 Q CB 0.661 29.458 28.738 0.098 0.000 1.309 151 Q HN 0.633 nan 8.270 nan 0.000 0.497 152 S N -0.050 115.733 115.700 0.139 0.000 2.610 152 S HA 0.197 4.663 4.470 -0.006 0.000 0.273 152 S C 0.543 175.257 174.600 0.190 0.000 1.274 152 S CA -0.418 57.877 58.200 0.158 0.000 1.023 152 S CB 1.278 64.579 63.200 0.169 0.000 0.962 152 S HN 0.722 nan 8.310 nan 0.000 0.523 153 T N 3.575 118.222 114.554 0.155 0.000 2.939 153 T HA 0.190 4.536 4.350 -0.006 0.000 0.254 153 T C 0.560 175.402 174.700 0.235 0.000 1.041 153 T CA 0.638 62.815 62.100 0.128 0.000 1.142 153 T CB 0.031 68.944 68.868 0.076 0.000 0.874 153 T HN 0.404 nan 8.240 nan 0.000 0.452 154 R N 0.977 121.623 120.500 0.243 0.000 2.674 154 R HA 0.502 4.839 4.340 -0.006 0.000 0.266 154 R C -0.664 175.737 176.300 0.168 0.000 1.016 154 R CA -1.182 55.071 56.100 0.256 0.000 1.062 154 R CB 0.212 30.572 30.300 0.100 0.000 1.142 154 R HN 0.145 nan 8.270 nan 0.000 0.517 155 L N 1.583 122.755 121.223 -0.084 0.000 2.315 155 L HA 0.272 4.608 4.340 -0.006 0.000 0.283 155 L C -0.427 176.229 176.870 -0.356 0.000 1.089 155 L CA 0.553 54.957 54.840 -0.726 0.000 0.833 155 L CB 0.141 41.779 42.059 -0.702 0.000 1.170 155 L HN 0.379 nan 8.230 nan 0.000 0.442 156 K N 5.600 125.805 120.400 -0.325 0.000 2.208 156 K HA 0.751 5.067 4.320 -0.006 0.000 0.247 156 K C -0.873 175.637 176.600 -0.150 0.000 0.953 156 K CA -0.777 55.408 56.287 -0.170 0.000 0.837 156 K CB 1.996 34.441 32.500 -0.092 0.000 1.131 156 K HN 0.703 nan 8.250 nan 0.000 0.431 157 M N 1.050 120.592 119.600 -0.095 0.000 2.393 157 M HA 0.503 4.980 4.480 -0.006 0.000 0.299 157 M C -1.544 174.737 176.300 -0.033 0.000 1.103 157 M CA -0.737 54.523 55.300 -0.066 0.000 0.910 157 M CB 1.824 34.380 32.600 -0.072 0.000 1.659 157 M HN 0.495 nan 8.290 nan 0.000 0.445 158 L N 2.717 123.931 121.223 -0.016 0.000 2.406 158 L HA 0.538 4.874 4.340 -0.006 0.000 0.270 158 L C -0.857 176.007 176.870 -0.010 0.000 0.982 158 L CA -0.286 54.551 54.840 -0.004 0.000 0.843 158 L CB 1.750 43.816 42.059 0.012 0.000 1.225 158 L HN 1.080 nan 8.230 nan 0.000 0.412 159 E N 4.845 125.039 120.200 -0.011 0.000 2.299 159 E HA 0.304 4.650 4.350 -0.006 0.000 0.272 159 E C -1.090 175.491 176.600 -0.032 0.000 1.043 159 E CA -0.487 55.897 56.400 -0.027 0.000 0.895 159 E CB 1.079 30.774 29.700 -0.007 0.000 1.011 159 E HN 0.476 nan 8.360 nan 0.000 0.432 160 V N 2.360 122.234 119.914 -0.068 0.000 2.495 160 V HA 0.570 4.686 4.120 -0.006 0.000 0.298 160 V C -2.589 173.441 176.094 -0.107 0.000 1.031 160 V CA -2.768 59.502 62.300 -0.051 0.000 0.871 160 V CB 1.233 33.054 31.823 -0.002 0.000 0.988 160 V HN 0.616 nan 8.190 nan 0.000 0.432 161 P HA 0.275 nan 4.420 nan 0.000 0.272 161 P C -1.041 176.209 177.300 -0.083 0.000 1.223 161 P CA 0.062 63.124 63.100 -0.063 0.000 0.784 161 P CB 0.200 31.890 31.700 -0.017 0.000 0.923 162 Y N 0.417 120.706 120.300 -0.017 0.000 2.336 162 Y HA 0.219 4.765 4.550 -0.006 0.000 0.331 162 Y C 0.732 176.572 175.900 -0.100 0.000 1.211 162 Y CA 0.331 58.417 58.100 -0.022 0.000 1.346 162 Y CB 0.421 38.859 38.460 -0.037 0.000 1.271 162 Y HN 0.041 nan 8.280 nan 0.000 0.538 163 V N 2.802 122.762 119.914 0.077 0.000 2.630 163 V HA 0.112 4.228 4.120 -0.006 0.000 0.305 163 V C -0.488 175.571 176.094 -0.058 0.000 1.046 163 V CA -1.262 60.945 62.300 -0.155 0.000 0.934 163 V CB 1.783 33.313 31.823 -0.488 0.000 1.003 163 V HN 0.720 nan 8.190 nan 0.000 0.451 164 D N 2.496 122.852 120.400 -0.073 0.000 2.472 164 D HA -0.031 4.606 4.640 -0.006 0.000 0.248 164 D C 1.279 177.573 176.300 -0.011 0.000 1.174 164 D CA 0.014 53.995 54.000 -0.032 0.000 0.883 164 D CB 0.694 41.487 40.800 -0.012 0.000 1.149 164 D HN 0.470 nan 8.370 nan 0.000 0.488 165 R N 3.378 123.869 120.500 -0.016 0.000 2.316 165 R HA -0.138 4.198 4.340 -0.006 0.000 0.232 165 R C 0.626 176.936 176.300 0.017 0.000 1.137 165 R CA 1.503 57.603 56.100 0.001 0.000 1.012 165 R CB -0.223 30.060 30.300 -0.028 0.000 0.859 165 R HN 0.509 nan 8.270 nan 0.000 0.474 166 N N -1.588 117.122 118.700 0.017 0.000 2.607 166 N HA 0.040 4.776 4.740 -0.006 0.000 0.207 166 N C 1.356 176.898 175.510 0.053 0.000 1.040 166 N CA 1.091 54.158 53.050 0.029 0.000 0.947 166 N CB -0.103 38.393 38.487 0.016 0.000 1.293 166 N HN 0.060 nan 8.380 nan 0.000 0.446 167 S N 1.294 117.032 115.700 0.063 0.000 2.407 167 S HA -0.196 4.271 4.470 -0.006 0.000 0.235 167 S C 2.200 176.905 174.600 0.176 0.000 1.036 167 S CA 0.943 59.212 58.200 0.116 0.000 1.013 167 S CB -0.596 62.689 63.200 0.142 0.000 0.820 167 S HN 0.455 nan 8.310 nan 0.000 0.476 168 c N 2.230 120.915 118.600 0.143 0.000 2.359 168 c HA -0.214 4.352 4.570 -0.006 0.000 0.279 168 c C 2.510 176.684 174.090 0.140 0.000 1.191 168 c CA 1.579 58.008 56.329 0.166 0.000 1.764 168 c CB -1.250 41.310 42.510 0.083 0.000 2.026 168 c HN 0.613 nan 8.230 nan 0.000 0.442 169 K N 0.294 120.753 120.400 0.098 0.000 2.059 169 K HA -0.203 4.114 4.320 -0.006 0.000 0.212 169 K C 1.907 178.545 176.600 0.063 0.000 1.050 169 K CA 1.909 58.246 56.287 0.084 0.000 0.927 169 K CB -0.441 32.097 32.500 0.065 0.000 0.714 169 K HN 0.572 nan 8.250 nan 0.000 0.447 170 L N 1.100 122.356 121.223 0.055 0.000 1.989 170 L HA -0.245 4.091 4.340 -0.006 0.000 0.211 170 L C 2.787 179.662 176.870 0.009 0.000 1.071 170 L CA 1.786 56.643 54.840 0.028 0.000 0.749 170 L CB -0.847 41.230 42.059 0.030 0.000 0.890 170 L HN 0.351 nan 8.230 nan 0.000 0.431 171 S N -1.259 114.454 115.700 0.020 0.000 2.400 171 S HA -0.137 4.330 4.470 -0.006 0.000 0.232 171 S C 1.476 176.048 174.600 -0.046 0.000 1.025 171 S CA 0.842 59.015 58.200 -0.044 0.000 0.993 171 S CB -0.425 62.703 63.200 -0.121 0.000 0.808 171 S HN 0.375 nan 8.310 nan 0.000 0.478 172 S N 0.211 115.918 115.700 0.011 0.000 2.658 172 S HA 0.248 4.715 4.470 -0.006 0.000 0.249 172 S C 0.839 175.384 174.600 -0.092 0.000 1.363 172 S CA 0.225 58.447 58.200 0.036 0.000 0.964 172 S CB 0.410 63.695 63.200 0.142 0.000 0.973 172 S HN 0.508 nan 8.310 nan 0.000 0.588 173 S N -0.511 115.049 115.700 -0.233 0.000 2.728 173 S HA 0.392 4.858 4.470 -0.006 0.000 0.257 173 S C -1.064 172.883 174.600 -1.088 0.000 1.060 173 S CA -0.326 57.458 58.200 -0.694 0.000 1.126 173 S CB 0.188 62.801 63.200 -0.977 0.000 1.099 173 S HN 0.533 nan 8.310 nan 0.000 0.617 174 F N 0.734 120.724 119.950 0.067 0.000 2.613 174 F HA 0.541 5.065 4.527 -0.004 0.000 0.310 174 F C -0.265 175.598 175.800 0.105 0.000 1.085 174 F CA -1.568 56.445 58.000 0.022 0.000 0.945 174 F CB 0.544 39.469 39.000 -0.124 0.000 1.298 174 F HN -0.160 nan 8.300 nan 0.000 0.455 175 I N 3.932 124.649 120.570 0.246 0.000 2.821 175 I HA -0.073 4.094 4.170 -0.006 0.000 0.294 175 I C -0.299 175.976 176.117 0.263 0.000 1.210 175 I CA 0.483 61.896 61.300 0.189 0.000 1.430 175 I CB -0.021 38.055 38.000 0.127 0.000 1.356 175 I HN 0.223 nan 8.210 nan 0.000 0.563 176 I N 6.996 127.703 120.570 0.227 0.000 2.291 176 I HA 0.107 4.274 4.170 -0.006 0.000 0.290 176 I C 1.051 177.262 176.117 0.158 0.000 1.050 176 I CA -0.084 61.359 61.300 0.239 0.000 1.245 176 I CB 0.454 38.554 38.000 0.168 0.000 1.405 176 I HN 0.663 nan 8.210 nan 0.000 0.478 177 T N 3.307 117.956 114.554 0.158 0.000 2.801 177 T HA 0.161 4.507 4.350 -0.006 0.000 0.324 177 T C 1.162 175.886 174.700 0.040 0.000 1.088 177 T CA -0.142 62.008 62.100 0.083 0.000 0.975 177 T CB 0.587 69.490 68.868 0.059 0.000 1.316 177 T HN 0.562 nan 8.240 nan 0.000 0.533 178 Q N 0.608 120.398 119.800 -0.017 0.000 2.079 178 Q HA -0.035 4.301 4.340 -0.006 0.000 0.200 178 Q C 1.849 177.800 176.000 -0.082 0.000 0.974 178 Q CA 1.334 57.101 55.803 -0.059 0.000 0.840 178 Q CB -0.302 28.379 28.738 -0.095 0.000 0.898 178 Q HN 0.601 nan 8.270 nan 0.000 0.430 179 N N -0.023 118.606 118.700 -0.119 0.000 2.434 179 N HA 0.082 4.818 4.740 -0.006 0.000 0.196 179 N C 0.050 175.634 175.510 0.124 0.000 1.183 179 N CA 0.561 53.588 53.050 -0.039 0.000 0.849 179 N CB 0.214 38.666 38.487 -0.059 0.000 0.992 179 N HN 0.326 nan 8.380 nan 0.000 0.460 180 M N 0.232 119.908 119.600 0.126 0.000 2.777 180 M HA 0.516 4.992 4.480 -0.006 0.000 0.307 180 M C -1.046 175.404 176.300 0.250 0.000 1.228 180 M CA -1.015 54.392 55.300 0.177 0.000 0.871 180 M CB 2.209 34.916 32.600 0.179 0.000 1.721 180 M HN -0.011 nan 8.290 nan 0.000 0.487 181 F N -0.635 119.318 119.950 0.006 0.000 2.660 181 F HA 0.514 5.038 4.527 -0.006 0.000 0.320 181 F C -1.771 174.033 175.800 0.008 0.000 1.099 181 F CA -1.318 56.677 58.000 -0.008 0.000 1.061 181 F CB 0.126 39.112 39.000 -0.023 0.000 1.300 181 F HN 0.532 nan 8.300 nan 0.000 0.479 182 c N 3.404 122.015 118.600 0.018 0.000 2.595 182 c HA 0.944 5.510 4.570 -0.006 0.000 0.384 182 c C 0.383 174.441 174.090 -0.054 0.000 1.289 182 c CA 0.728 57.001 56.329 -0.094 0.000 2.372 182 c CB 0.454 42.916 42.510 -0.079 0.000 2.593 182 c HN 1.267 nan 8.230 nan 0.000 0.639 183 A N 1.563 124.342 122.820 -0.068 0.000 2.547 183 A HA 0.724 5.040 4.320 -0.006 0.000 0.300 183 A C -0.256 177.355 177.584 0.045 0.000 1.061 183 A CA 0.410 52.420 52.037 -0.044 0.000 0.808 183 A CB 0.433 19.283 19.000 -0.249 0.000 1.304 183 A HN 2.183 nan 8.150 nan 0.000 0.393 184 G N 0.588 109.374 108.800 -0.023 0.000 2.286 184 G HA2 0.416 4.372 3.960 -0.006 0.000 0.118 184 G HA3 0.416 4.372 3.960 -0.006 0.000 0.118 184 G C 1.175 176.124 174.900 0.081 0.000 1.267 184 G CA 0.966 46.106 45.100 0.067 0.000 1.171 184 G HN 2.264 nan 8.290 nan 0.000 0.465 185 T N -0.654 113.923 114.554 0.038 0.000 3.227 185 T HA -0.322 4.025 4.350 -0.006 0.000 0.244 185 T C 1.103 175.813 174.700 0.016 0.000 1.016 185 T CA 2.547 64.653 62.100 0.009 0.000 1.202 185 T CB -0.571 68.304 68.868 0.012 0.000 0.763 185 T HN 0.684 nan 8.240 nan 0.000 0.539 186 K N 1.669 122.090 120.400 0.036 0.000 2.416 186 K HA 0.033 4.350 4.320 -0.006 0.000 0.283 186 K C 0.750 177.362 176.600 0.021 0.000 1.037 186 K CA -0.108 56.197 56.287 0.030 0.000 0.995 186 K CB 0.281 32.804 32.500 0.039 0.000 0.938 186 K HN 0.309 nan 8.250 nan 0.000 0.475 187 Q N 3.385 123.191 119.800 0.010 0.000 2.516 187 Q HA -0.040 4.297 4.340 -0.006 0.000 0.245 187 Q C -0.908 175.092 176.000 -0.000 0.000 0.958 187 Q CA 0.775 56.575 55.803 -0.005 0.000 0.959 187 Q CB -0.032 28.702 28.738 -0.006 0.000 1.403 187 Q HN 0.500 nan 8.270 nan 0.000 0.405 188 E N 0.707 120.915 120.200 0.014 0.000 2.234 188 E HA 0.398 4.745 4.350 -0.006 0.000 0.266 188 E C -1.296 175.322 176.600 0.031 0.000 0.877 188 E CA -0.557 55.855 56.400 0.020 0.000 0.758 188 E CB 1.644 31.360 29.700 0.026 0.000 1.170 188 E HN 0.084 nan 8.360 nan 0.000 0.415 189 D N 0.932 121.349 120.400 0.028 0.000 2.951 189 D HA 0.242 4.879 4.640 -0.006 0.000 0.262 189 D C -1.322 174.994 176.300 0.027 0.000 1.110 189 D CA -0.345 53.678 54.000 0.039 0.000 0.724 189 D CB 0.658 41.474 40.800 0.027 0.000 1.516 189 D HN 0.476 nan 8.370 nan 0.000 0.447 190 A N 0.730 123.571 122.820 0.035 0.000 2.433 190 A HA 0.589 4.906 4.320 -0.006 0.000 0.250 190 A C 0.655 178.241 177.584 0.004 0.000 1.113 190 A CA 0.456 52.507 52.037 0.022 0.000 0.794 190 A CB 0.140 19.144 19.000 0.007 0.000 1.067 190 A HN 1.049 nan 8.150 nan 0.000 0.510 191 c N -2.189 116.423 118.600 0.020 0.000 3.188 191 c HA 0.495 5.062 4.570 -0.006 0.000 0.375 191 c C -0.154 173.973 174.090 0.062 0.000 2.362 191 c CA -0.337 56.012 56.329 0.033 0.000 1.150 191 c CB 0.044 42.575 42.510 0.035 0.000 2.728 191 c HN 1.077 nan 8.230 nan 0.000 0.419 192 Q N 0.187 120.034 119.800 0.079 0.000 2.349 192 Q HA 0.375 4.711 4.340 -0.006 0.000 0.287 192 Q C 1.208 177.276 176.000 0.113 0.000 1.044 192 Q CA 1.916 57.782 55.803 0.104 0.000 0.918 192 Q CB 0.369 29.170 28.738 0.105 0.000 1.242 192 Q HN 1.789 nan 8.270 nan 0.000 0.405 193 G N 3.450 112.331 108.800 0.135 0.000 2.304 193 G HA2 -0.308 3.649 3.960 -0.006 0.000 0.252 193 G HA3 -0.308 3.649 3.960 -0.006 0.000 0.252 193 G C 0.496 175.455 174.900 0.099 0.000 1.014 193 G CA 0.448 45.628 45.100 0.133 0.000 0.619 193 G HN 0.788 nan 8.290 nan 0.000 0.525 194 D N 1.160 121.612 120.400 0.088 0.000 2.269 194 D HA 0.132 4.768 4.640 -0.006 0.000 0.208 194 D C 1.676 178.006 176.300 0.050 0.000 0.963 194 D CA 0.960 54.998 54.000 0.063 0.000 0.864 194 D CB -0.221 40.609 40.800 0.050 0.000 0.936 194 D HN 0.425 nan 8.370 nan 0.000 0.505 195 S N -0.912 114.831 115.700 0.071 0.000 2.553 195 S HA 0.205 4.672 4.470 -0.006 0.000 0.293 195 S C 1.618 176.195 174.600 -0.039 0.000 1.296 195 S CA 0.991 59.227 58.200 0.060 0.000 1.046 195 S CB 0.638 63.947 63.200 0.183 0.000 0.810 195 S HN 0.502 nan 8.310 nan 0.000 0.505 196 G N 1.983 110.742 108.800 -0.068 0.000 2.304 196 G HA2 -0.226 3.730 3.960 -0.006 0.000 0.252 196 G HA3 -0.226 3.730 3.960 -0.006 0.000 0.252 196 G C 0.549 175.455 174.900 0.010 0.000 1.014 196 G CA 0.271 45.322 45.100 -0.082 0.000 0.619 196 G HN 1.226 nan 8.290 nan 0.000 0.525 197 G N 1.165 109.991 108.800 0.042 0.000 2.771 197 G HA2 0.409 4.366 3.960 -0.006 0.000 0.242 197 G HA3 0.409 4.366 3.960 -0.006 0.000 0.242 197 G C -1.832 173.157 174.900 0.148 0.000 1.233 197 G CA 0.344 45.498 45.100 0.090 0.000 0.858 197 G HN 0.500 nan 8.290 nan 0.000 0.591 198 P HA 0.162 nan 4.420 nan 0.000 0.297 198 P C -1.022 176.394 177.300 0.193 0.000 1.331 198 P CA -0.326 62.887 63.100 0.188 0.000 0.803 198 P CB 1.289 33.118 31.700 0.215 0.000 0.929 199 H N 4.612 123.766 119.070 0.140 0.000 2.597 199 H HA 0.369 4.921 4.556 -0.006 0.000 0.303 199 H C -0.798 174.567 175.328 0.061 0.000 1.057 199 H CA -0.435 55.653 56.048 0.068 0.000 1.261 199 H CB 0.969 30.722 29.762 -0.016 0.000 1.397 199 H HN 0.187 nan 8.280 nan 0.000 0.461 200 V N 2.959 122.775 119.914 -0.164 0.000 2.815 200 V HA 0.581 4.698 4.120 -0.006 0.000 0.314 200 V C 0.100 176.192 176.094 -0.004 0.000 1.064 200 V CA -0.840 61.450 62.300 -0.017 0.000 0.952 200 V CB 1.794 33.592 31.823 -0.041 0.000 1.020 200 V HN 0.691 nan 8.190 nan 0.000 0.439 201 T N 3.575 118.200 114.554 0.118 0.000 2.823 201 T HA 0.543 4.889 4.350 -0.006 0.000 0.279 201 T C -0.403 174.336 174.700 0.064 0.000 0.998 201 T CA -0.486 61.673 62.100 0.100 0.000 0.994 201 T CB 1.407 70.362 68.868 0.145 0.000 0.960 201 T HN 0.853 nan 8.240 nan 0.000 0.448 202 R N 2.577 123.029 120.500 -0.080 0.000 2.460 202 R HA 0.533 4.869 4.340 -0.006 0.000 0.303 202 R C -1.895 174.399 176.300 -0.010 0.000 0.968 202 R CA -0.668 55.191 56.100 -0.401 0.000 0.889 202 R CB 0.786 30.639 30.300 -0.744 0.000 1.123 202 R HN 0.616 nan 8.270 nan 0.000 0.455 203 F N 4.739 124.619 119.950 -0.116 0.000 2.941 203 F HA 0.273 4.797 4.527 -0.006 0.000 0.359 203 F C -0.581 175.251 175.800 0.054 0.000 1.231 203 F CA -0.652 57.361 58.000 0.021 0.000 1.089 203 F CB 0.643 39.726 39.000 0.139 0.000 1.407 203 F HN 0.787 nan 8.300 nan 0.000 0.538 204 K N 4.994 125.134 120.400 -0.433 0.000 3.181 204 K HA -0.187 4.129 4.320 -0.006 0.000 0.269 204 K C -0.594 175.897 176.600 -0.182 0.000 1.097 204 K CA 1.041 57.092 56.287 -0.394 0.000 0.783 204 K CB -1.072 31.063 32.500 -0.608 0.000 1.267 204 K HN 0.862 nan 8.250 nan 0.000 0.484 205 D N -0.946 119.373 120.400 -0.135 0.000 2.699 205 D HA -0.147 4.490 4.640 -0.006 0.000 0.239 205 D C -0.606 175.692 176.300 -0.004 0.000 1.136 205 D CA 1.940 55.911 54.000 -0.048 0.000 0.668 205 D CB -0.950 39.848 40.800 -0.003 0.000 1.060 205 D HN 0.443 nan 8.370 nan 0.000 0.429 206 T N 0.054 114.554 114.554 -0.091 0.000 3.097 206 T HA 0.405 4.751 4.350 -0.006 0.000 0.332 206 T C -0.878 173.714 174.700 -0.181 0.000 1.269 206 T CA -0.649 61.436 62.100 -0.025 0.000 1.076 206 T CB 1.396 70.254 68.868 -0.016 0.000 1.209 206 T HN -0.059 nan 8.240 nan 0.000 0.474 207 Y N 1.128 121.274 120.300 -0.257 0.000 2.409 207 Y HA 0.741 5.287 4.550 -0.006 0.000 0.339 207 Y C -0.464 175.092 175.900 -0.573 0.000 1.033 207 Y CA -1.279 56.615 58.100 -0.344 0.000 1.094 207 Y CB 1.122 39.218 38.460 -0.606 0.000 1.210 207 Y HN 0.552 nan 8.280 nan 0.000 0.456 208 F N 0.842 120.771 119.950 -0.034 0.000 2.508 208 F HA 0.518 5.042 4.527 -0.006 0.000 0.325 208 F C -0.407 175.371 175.800 -0.038 0.000 1.090 208 F CA -1.337 56.655 58.000 -0.013 0.000 0.945 208 F CB 1.567 40.633 39.000 0.109 0.000 1.156 208 F HN 0.057 nan 8.300 nan 0.000 0.463 209 V N 2.031 122.024 119.914 0.132 0.000 2.352 209 V HA 0.063 4.179 4.120 -0.006 0.000 0.253 209 V C 0.811 177.023 176.094 0.197 0.000 1.083 209 V CA 0.205 62.571 62.300 0.110 0.000 0.993 209 V CB -0.362 31.514 31.823 0.089 0.000 1.111 209 V HN 1.024 nan 8.190 nan 0.000 0.490 210 T N 0.883 115.576 114.554 0.232 0.000 3.009 210 T HA 0.347 4.694 4.350 -0.006 0.000 0.258 210 T C 0.877 175.717 174.700 0.232 0.000 1.063 210 T CA 0.640 62.861 62.100 0.201 0.000 1.139 210 T CB 0.417 69.412 68.868 0.212 0.000 0.890 210 T HN 0.877 nan 8.240 nan 0.000 0.471 211 G N 0.029 109.051 108.800 0.370 0.000 2.649 211 G HA2 0.644 4.600 3.960 -0.006 0.000 0.290 211 G HA3 0.644 4.600 3.960 -0.006 0.000 0.290 211 G C -1.803 173.323 174.900 0.378 0.000 1.426 211 G CA -1.089 44.271 45.100 0.433 0.000 0.794 211 G HN 0.318 nan 8.290 nan 0.000 0.483 212 I N 0.104 120.873 120.570 0.332 0.000 2.562 212 I HA 0.339 4.505 4.170 -0.006 0.000 0.301 212 I C -0.030 176.238 176.117 0.251 0.000 1.003 212 I CA -1.161 60.287 61.300 0.247 0.000 1.127 212 I CB 2.364 40.442 38.000 0.129 0.000 1.304 212 I HN 0.102 nan 8.210 nan 0.000 0.446 213 V N 4.788 124.810 119.914 0.179 0.000 2.403 213 V HA -0.001 4.115 4.120 -0.006 0.000 0.265 213 V C 0.851 176.935 176.094 -0.018 0.000 1.034 213 V CA 0.694 62.996 62.300 0.004 0.000 1.036 213 V CB 0.653 32.490 31.823 0.024 0.000 1.032 213 V HN 0.922 nan 8.190 nan 0.000 0.478 214 S N 5.919 121.557 115.700 -0.103 0.000 2.432 214 S HA 0.314 4.781 4.470 -0.006 0.000 0.203 214 S C 0.174 174.925 174.600 0.252 0.000 0.987 214 S CA 0.296 58.561 58.200 0.108 0.000 0.908 214 S CB 0.344 63.619 63.200 0.125 0.000 0.883 214 S HN 0.850 nan 8.310 nan 0.000 0.577 215 W N -0.925 120.338 121.300 -0.062 0.000 2.826 215 W HA 0.625 5.287 4.660 0.002 0.000 0.410 215 W C -0.455 176.031 176.519 -0.054 0.000 1.128 215 W CA -0.497 56.856 57.345 0.014 0.000 1.176 215 W CB 0.248 29.854 29.460 0.243 0.000 1.475 215 W HN 0.534 nan 8.180 nan 0.000 0.588 216 G N 0.125 109.080 108.800 0.258 0.000 2.506 216 G HA2 0.466 4.422 3.960 -0.006 0.000 0.292 216 G HA3 0.466 4.422 3.960 -0.006 0.000 0.292 216 G C -2.193 172.875 174.900 0.280 0.000 1.425 216 G CA -0.932 44.211 45.100 0.072 0.000 0.788 216 G HN 0.353 nan 8.290 nan 0.000 0.490 217 E N 0.353 120.664 120.200 0.185 0.000 2.167 217 E HA 0.523 4.870 4.350 -0.006 0.000 0.247 217 E C 0.536 177.184 176.600 0.080 0.000 0.961 217 E CA 0.544 57.049 56.400 0.176 0.000 0.797 217 E CB 1.018 30.826 29.700 0.179 0.000 1.182 217 E HN 1.485 nan 8.360 nan 0.000 0.437 221 A N 2.583 125.374 122.820 -0.048 0.000 2.799 221 A HA -0.240 4.077 4.320 -0.006 0.000 0.287 221 A C 1.086 178.636 177.584 -0.057 0.000 1.484 221 A CA 2.004 54.014 52.037 -0.044 0.000 0.813 221 A CB -1.161 17.805 19.000 -0.058 0.000 1.009 221 A HN 0.913 nan 8.150 nan 0.000 0.545 222 R N -0.784 119.680 120.500 -0.060 0.000 0.907 222 R HA 0.346 4.683 4.340 -0.006 0.000 0.051 222 R C 1.978 178.225 176.300 -0.088 0.000 0.449 222 R CA 0.335 56.394 56.100 -0.068 0.000 2.146 222 R CB -0.591 29.672 30.300 -0.061 0.000 0.497 222 R HN 1.250 nan 8.270 nan 0.000 0.796 223 G N 1.441 110.117 108.800 -0.206 0.000 2.440 223 G HA2 -0.296 3.661 3.960 -0.006 0.000 0.352 223 G HA3 -0.296 3.661 3.960 -0.006 0.000 0.352 223 G C 0.063 174.719 174.900 -0.406 0.000 0.852 223 G CA 1.231 46.165 45.100 -0.276 0.000 0.730 223 G HN 0.091 nan 8.290 nan 0.000 0.512 224 K N -1.329 118.797 120.400 -0.456 0.000 2.426 224 K HA 0.670 4.987 4.320 -0.006 0.000 0.251 224 K C -0.847 175.472 176.600 -0.468 0.000 0.941 224 K CA -0.846 55.198 56.287 -0.405 0.000 0.808 224 K CB 1.648 34.047 32.500 -0.168 0.000 1.265 224 K HN 0.052 nan 8.250 nan 0.000 0.432 225 Y N -1.317 118.951 120.300 -0.054 0.000 2.805 225 Y HA 0.591 5.137 4.550 -0.006 0.000 0.321 225 Y C 0.900 176.713 175.900 -0.146 0.000 1.203 225 Y CA -1.206 56.850 58.100 -0.074 0.000 1.165 225 Y CB 1.005 39.428 38.460 -0.062 0.000 1.371 225 Y HN 0.607 nan 8.280 nan 0.000 0.564 226 G N 1.388 110.222 108.800 0.055 0.000 2.335 226 G HA2 0.533 4.489 3.960 -0.006 0.000 0.314 226 G HA3 0.533 4.489 3.960 -0.006 0.000 0.314 226 G C -1.053 173.590 174.900 -0.430 0.000 1.129 226 G CA -0.408 44.563 45.100 -0.214 0.000 0.912 226 G HN 0.291 nan 8.290 nan 0.000 0.443 227 I N 3.087 123.211 120.570 -0.745 0.000 2.301 227 I HA 0.281 4.447 4.170 -0.006 0.000 0.292 227 I C -0.357 175.216 176.117 -0.906 0.000 1.046 227 I CA -1.055 59.672 61.300 -0.953 0.000 1.282 227 I CB -0.216 36.613 38.000 -1.952 0.000 1.409 227 I HN 0.344 nan 8.210 nan 0.000 0.484 228 Y N 3.768 123.635 120.300 -0.722 0.000 2.545 228 Y HA 0.401 4.949 4.550 -0.005 0.000 0.324 228 Y C 1.098 176.821 175.900 -0.295 0.000 1.220 228 Y CA -0.641 57.101 58.100 -0.597 0.000 1.290 228 Y CB 0.908 38.712 38.460 -1.092 0.000 1.355 228 Y HN 0.349 nan 8.280 nan 0.000 0.516 229 T N 1.568 116.202 114.554 0.133 0.000 2.749 229 T HA 0.162 4.509 4.350 -0.006 0.000 0.287 229 T C -0.320 174.629 174.700 0.415 0.000 0.970 229 T CA -0.930 61.306 62.100 0.227 0.000 0.980 229 T CB 0.260 69.212 68.868 0.139 0.000 0.924 229 T HN 0.329 nan 8.240 nan 0.000 0.456 230 K N 4.232 124.894 120.400 0.437 0.000 2.245 230 K HA 0.101 4.418 4.320 -0.006 0.000 0.281 230 K C 1.175 177.948 176.600 0.289 0.000 1.079 230 K CA -0.206 56.282 56.287 0.336 0.000 1.000 230 K CB -0.131 32.454 32.500 0.141 0.000 1.038 230 K HN 0.373 nan 8.250 nan 0.000 0.430 231 V N 3.267 123.344 119.914 0.272 0.000 2.287 231 V HA -0.293 3.824 4.120 -0.006 0.000 0.248 231 V C 2.242 178.466 176.094 0.216 0.000 1.053 231 V CA 2.551 65.022 62.300 0.285 0.000 1.027 231 V CB -0.530 31.434 31.823 0.234 0.000 0.646 231 V HN 1.009 nan 8.190 nan 0.000 0.447 232 T N -1.370 113.233 114.554 0.081 0.000 3.052 232 T HA -0.083 4.264 4.350 -0.006 0.000 0.270 232 T C 1.386 176.059 174.700 -0.045 0.000 1.147 232 T CA 1.146 63.258 62.100 0.021 0.000 1.089 232 T CB -0.403 68.431 68.868 -0.056 0.000 0.875 232 T HN 0.493 nan 8.240 nan 0.000 0.541 233 A N -0.373 122.373 122.820 -0.123 0.000 2.278 233 A HA 0.573 4.890 4.320 -0.006 0.000 0.212 233 A C 0.871 177.933 177.584 -0.870 0.000 1.213 233 A CA -0.251 51.505 52.037 -0.469 0.000 0.840 233 A CB -0.468 18.166 19.000 -0.610 0.000 0.866 233 A HN 0.554 nan 8.150 nan 0.000 0.489 234 F N -2.745 117.273 119.950 0.114 0.000 3.022 234 F HA 0.205 4.728 4.527 -0.006 0.000 0.351 234 F C 1.068 177.033 175.800 0.275 0.000 1.170 234 F CA -0.657 57.468 58.000 0.209 0.000 1.066 234 F CB -0.019 39.089 39.000 0.181 0.000 1.297 234 F HN -0.018 nan 8.300 nan 0.000 0.519 235 L N 1.220 122.617 121.223 0.291 0.000 1.978 235 L HA -0.307 4.030 4.340 -0.006 0.000 0.235 235 L C 2.241 179.256 176.870 0.242 0.000 1.094 235 L CA 1.934 56.915 54.840 0.235 0.000 0.814 235 L CB -1.254 40.891 42.059 0.143 0.000 0.911 235 L HN 0.103 nan 8.230 nan 0.000 0.442 236 K N -2.000 118.516 120.400 0.193 0.000 2.304 236 K HA -0.282 4.034 4.320 -0.006 0.000 0.204 236 K C 1.953 178.690 176.600 0.227 0.000 1.044 236 K CA 1.870 58.258 56.287 0.168 0.000 0.932 236 K CB -0.460 32.123 32.500 0.137 0.000 0.735 236 K HN 0.449 nan 8.250 nan 0.000 0.468 237 W N 1.242 122.633 121.300 0.152 0.000 2.444 237 W HA -0.012 4.644 4.660 -0.005 0.000 0.308 237 W C 1.584 178.161 176.519 0.096 0.000 1.183 237 W CA 0.886 58.325 57.345 0.156 0.000 1.340 237 W CB -0.183 29.462 29.460 0.308 0.000 1.138 237 W HN -0.140 nan 8.180 nan 0.000 0.510 238 I N 0.979 121.773 120.570 0.372 0.000 2.248 238 I HA -0.364 3.802 4.170 -0.006 0.000 0.248 238 I C 1.958 178.017 176.117 -0.096 0.000 1.107 238 I CA 1.800 63.181 61.300 0.135 0.000 1.373 238 I CB -0.578 37.571 38.000 0.248 0.000 1.055 238 I HN 0.042 nan 8.210 nan 0.000 0.418 239 D N 0.460 120.837 120.400 -0.038 0.000 2.085 239 D HA -0.181 4.456 4.640 -0.006 0.000 0.199 239 D C 2.143 178.344 176.300 -0.166 0.000 0.981 239 D CA 0.888 54.833 54.000 -0.091 0.000 0.834 239 D CB -0.493 40.295 40.800 -0.019 0.000 0.992 239 D HN 0.242 nan 8.370 nan 0.000 0.457 240 R N 0.973 121.386 120.500 -0.146 0.000 2.174 240 R HA -0.164 4.172 4.340 -0.006 0.000 0.253 240 R C 2.043 178.164 176.300 -0.299 0.000 1.165 240 R CA 1.470 57.457 56.100 -0.187 0.000 0.984 240 R CB -0.004 30.187 30.300 -0.180 0.000 0.873 240 R HN 0.031 nan 8.270 nan 0.000 0.456 241 S N 0.135 115.574 115.700 -0.434 0.000 2.362 241 S HA -0.016 4.450 4.470 -0.006 0.000 0.221 241 S C 1.852 176.156 174.600 -0.493 0.000 1.032 241 S CA 1.076 58.979 58.200 -0.496 0.000 0.973 241 S CB 0.001 62.809 63.200 -0.654 0.000 0.849 241 S HN 0.302 nan 8.310 nan 0.000 0.465 242 M N 1.190 120.416 119.600 -0.623 0.000 2.346 242 M HA -0.041 4.436 4.480 -0.006 0.000 0.263 242 M C 1.126 177.224 176.300 -0.336 0.000 1.064 242 M CA 1.202 55.937 55.300 -0.942 0.000 1.083 242 M CB -0.775 31.514 32.600 -0.518 0.000 1.399 242 M HN 0.125 nan 8.290 nan 0.000 0.435 243 K N 0.159 120.441 120.400 -0.196 0.000 2.367 243 K HA 0.172 4.489 4.320 -0.006 0.000 0.194 243 K C -0.060 176.512 176.600 -0.046 0.000 1.027 243 K CA 0.214 56.460 56.287 -0.069 0.000 1.075 243 K CB 0.166 32.623 32.500 -0.071 0.000 0.845 243 K HN 0.280 nan 8.250 nan 0.000 0.529 244 T N 1.609 116.118 114.554 -0.075 0.000 0.564 244 T HA -0.165 4.182 4.350 -0.006 0.000 0.771 244 T C -0.400 174.247 174.700 -0.089 0.000 0.992 244 T CA 0.753 62.826 62.100 -0.046 0.000 4.064 244 T CB -0.193 68.682 68.868 0.011 0.000 2.295 244 T HN 0.566 nan 8.240 nan 0.000 0.396 245 R N 0.000 120.426 120.500 -0.123 0.000 2.786 245 R HA 0.000 4.337 4.340 -0.006 0.000 0.208 245 R CA 0.000 56.032 56.100 -0.113 0.000 0.921 245 R CB 0.000 30.229 30.300 -0.119 0.000 0.687 245 R HN 0.000 nan 8.270 nan 0.000 0.535