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 3mug_1_E DATA FIRST_RESID 3 DATA SEQUENCE ALTQPASXVS GSPGQTITIS cNGTVGGFDS VSWYQQSPGK APKVMVFDVS DATA SEQUENCE HRPSGISNRF SGSKSGNTAS LTISGLHIED EGDYFcSSLT DRHRIFGGGT DATA SEQUENCE KVTLGQPKAA PSVTLFPPSS EELQANKATL VcLISDFYPG AVTVAWKADS DATA SEQUENCE SPVKAGVETT TPSKQSXNNK YAASSYLSLT PEQWKSHKSY ScQVTHEGXX DATA SEQUENCE STVEKTVAPT 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.630 177.584 0.077 0.000 1.274 3 A CA 0.000 52.090 52.037 0.089 0.000 0.836 3 A CB 0.000 19.061 19.000 0.101 0.000 0.831 4 L N 1.271 122.541 121.223 0.078 0.000 2.452 4 L HA 0.422 4.769 4.340 0.011 0.000 0.267 4 L C 0.497 177.409 176.870 0.071 0.000 1.188 4 L CA -0.121 54.754 54.840 0.058 0.000 0.821 4 L CB 0.795 42.871 42.059 0.028 0.000 1.102 4 L HN 0.740 nan 8.230 nan 0.000 0.470 5 T N 2.136 116.726 114.554 0.060 0.000 2.749 5 T HA 0.416 4.772 4.350 0.011 0.000 0.287 5 T C -0.296 174.446 174.700 0.071 0.000 0.970 5 T CA -0.594 61.544 62.100 0.063 0.000 0.980 5 T CB 1.197 70.096 68.868 0.051 0.000 0.924 5 T HN 0.483 nan 8.240 nan 0.000 0.456 6 Q N 2.538 122.383 119.800 0.075 0.000 2.413 6 Q HA 0.453 4.799 4.340 0.011 0.000 0.276 6 Q C -2.490 173.541 176.000 0.051 0.000 1.099 6 Q CA -2.364 53.490 55.803 0.086 0.000 0.814 6 Q CB 2.164 30.965 28.738 0.105 0.000 1.379 6 Q HN 0.403 nan 8.270 nan 0.000 0.436 7 P HA 0.063 nan 4.420 nan 0.000 0.275 7 P C -0.450 176.842 177.300 -0.014 0.000 1.227 7 P CA 0.125 63.223 63.100 -0.002 0.000 0.781 7 P CB 1.090 32.778 31.700 -0.021 0.000 0.906 8 A N 2.247 125.050 122.820 -0.028 0.000 1.969 8 A HA -0.001 4.325 4.320 0.011 0.000 0.218 8 A C 1.324 178.876 177.584 -0.054 0.000 1.169 8 A CA 1.588 53.606 52.037 -0.031 0.000 0.635 8 A CB -0.438 18.547 19.000 -0.026 0.000 0.810 8 A HN 0.648 nan 8.150 nan 0.000 0.445 12 S N 2.395 118.022 115.700 -0.122 0.000 2.661 12 S HA 1.057 5.533 4.470 0.011 0.000 0.285 12 S C -0.344 174.210 174.600 -0.076 0.000 1.138 12 S CA -0.163 57.976 58.200 -0.101 0.000 0.855 12 S CB 2.628 65.757 63.200 -0.120 0.000 1.136 12 S HN 2.037 nan 8.310 nan 0.000 0.484 13 G N 0.048 108.817 108.800 -0.052 0.000 2.559 13 G HA2 0.561 4.527 3.960 0.011 0.000 0.291 13 G HA3 0.561 4.527 3.960 0.011 0.000 0.291 13 G C -1.267 173.624 174.900 -0.015 0.000 1.424 13 G CA -0.696 44.380 45.100 -0.039 0.000 0.786 13 G HN 0.817 nan 8.290 nan 0.000 0.485 14 S N 0.799 116.491 115.700 -0.013 0.000 2.632 14 S HA 0.626 5.103 4.470 0.011 0.000 0.271 14 S C -2.376 172.212 174.600 -0.021 0.000 1.260 14 S CA -0.766 57.431 58.200 -0.005 0.000 1.010 14 S CB 1.452 64.651 63.200 -0.003 0.000 0.965 14 S HN 0.420 nan 8.310 nan 0.000 0.534 15 P HA 0.184 nan 4.420 nan 0.000 0.265 15 P C 0.895 178.177 177.300 -0.031 0.000 1.193 15 P CA 0.963 64.040 63.100 -0.037 0.000 0.765 15 P CB 0.168 31.837 31.700 -0.051 0.000 0.823 16 G N 1.238 110.020 108.800 -0.029 0.000 2.253 16 G HA2 -0.259 3.708 3.960 0.011 0.000 0.251 16 G HA3 -0.259 3.708 3.960 0.011 0.000 0.251 16 G C 0.299 175.172 174.900 -0.045 0.000 0.998 16 G CA -0.255 44.828 45.100 -0.029 0.000 0.621 16 G HN 0.570 nan 8.290 nan 0.000 0.524 17 Q N 0.705 120.474 119.800 -0.050 0.000 2.443 17 Q HA 0.476 4.822 4.340 0.011 0.000 0.232 17 Q C 0.560 176.506 176.000 -0.089 0.000 1.026 17 Q CA 0.841 56.608 55.803 -0.061 0.000 0.924 17 Q CB 0.757 29.463 28.738 -0.055 0.000 1.256 17 Q HN 0.424 nan 8.270 nan 0.000 0.519 18 T N 0.348 114.845 114.554 -0.095 0.000 2.770 18 T HA 0.611 4.968 4.350 0.011 0.000 0.283 18 T C -0.448 174.174 174.700 -0.130 0.000 0.988 18 T CA -0.814 61.211 62.100 -0.126 0.000 0.957 18 T CB 0.054 68.849 68.868 -0.123 0.000 0.930 18 T HN 0.486 nan 8.240 nan 0.000 0.443 19 I N 1.275 121.744 120.570 -0.167 0.000 2.740 19 I HA 0.841 5.017 4.170 0.011 0.000 0.303 19 I C -0.626 175.372 176.117 -0.199 0.000 1.044 19 I CA -0.834 60.366 61.300 -0.166 0.000 1.064 19 I CB 2.596 40.495 38.000 -0.168 0.000 1.249 19 I HN 0.475 nan 8.210 nan 0.000 0.433 20 T N 5.345 119.795 114.554 -0.173 0.000 2.861 20 T HA 0.634 4.991 4.350 0.011 0.000 0.287 20 T C -0.435 174.167 174.700 -0.163 0.000 1.003 20 T CA -0.330 61.660 62.100 -0.182 0.000 0.977 20 T CB 1.573 70.360 68.868 -0.135 0.000 0.996 20 T HN 0.444 nan 8.240 nan 0.000 0.448 21 I N 2.947 123.398 120.570 -0.199 0.000 2.389 21 I HA 0.389 4.565 4.170 0.011 0.000 0.288 21 I C 0.552 176.687 176.117 0.030 0.000 0.999 21 I CA -0.756 60.482 61.300 -0.104 0.000 1.129 21 I CB 1.719 39.626 38.000 -0.156 0.000 1.288 21 I HN 0.656 nan 8.210 nan 0.000 0.444 22 S N 4.485 120.250 115.700 0.109 0.000 2.616 22 S HA 0.575 5.051 4.470 0.011 0.000 0.277 22 S C -0.512 174.246 174.600 0.264 0.000 1.234 22 S CA -0.690 57.612 58.200 0.170 0.000 1.028 22 S CB 1.935 65.185 63.200 0.084 0.000 0.988 22 S HN 0.762 nan 8.310 nan 0.000 0.522 23 c N 3.452 122.202 118.600 0.249 0.000 2.660 23 c HA 0.517 5.094 4.570 0.011 0.000 0.336 23 c C -1.300 172.847 174.090 0.096 0.000 1.058 23 c CA -0.764 55.662 56.329 0.162 0.000 1.368 23 c CB -0.784 41.779 42.510 0.090 0.000 1.884 23 c HN 0.911 nan 8.230 nan 0.000 0.454 24 N N 3.392 122.134 118.700 0.071 0.000 2.419 24 N HA 0.586 5.332 4.740 0.011 0.000 0.264 24 N C 0.374 175.910 175.510 0.042 0.000 1.031 24 N CA 0.293 53.375 53.050 0.054 0.000 0.951 24 N CB 2.033 40.548 38.487 0.047 0.000 1.101 24 N HN 0.938 nan 8.380 nan 0.000 0.488 25 G N -0.385 108.438 108.800 0.038 0.000 3.257 25 G HA2 0.414 4.381 3.960 0.011 0.000 0.205 25 G HA3 0.414 4.381 3.960 0.011 0.000 0.205 25 G C 0.366 175.285 174.900 0.032 0.000 1.234 25 G CA -0.172 44.949 45.100 0.035 0.000 0.918 25 G HN 0.436 nan 8.290 nan 0.000 0.602 26 T N -3.975 110.598 114.554 0.033 0.000 3.041 26 T HA 0.270 4.626 4.350 0.011 0.000 0.276 26 T C 1.580 176.291 174.700 0.020 0.000 0.948 26 T CA 1.301 63.416 62.100 0.024 0.000 0.885 26 T CB 0.364 69.246 68.868 0.023 0.000 1.175 26 T HN 1.242 nan 8.240 nan 0.000 0.529 27 V N 1.190 121.169 119.914 0.108 0.000 0.484 27 V HA -0.372 3.754 4.120 0.011 0.000 0.092 27 V C 2.475 178.611 176.094 0.070 0.000 2.409 27 V CA 2.306 64.656 62.300 0.084 0.000 3.648 27 V CB -1.990 29.864 31.823 0.050 0.000 0.935 27 V HN 0.709 nan 8.190 nan 0.000 0.977 28 G N -1.034 107.787 108.800 0.035 0.000 2.534 28 G HA2 0.177 4.143 3.960 0.011 0.000 0.217 28 G HA3 0.177 4.143 3.960 0.011 0.000 0.217 28 G C 1.203 176.057 174.900 -0.076 0.000 1.128 28 G CA 1.096 46.191 45.100 -0.008 0.000 0.784 28 G HN 1.011 nan 8.290 nan 0.000 0.542 29 G N -0.540 108.187 108.800 -0.121 0.000 2.492 29 G HA2 0.357 4.324 3.960 0.011 0.000 0.214 29 G HA3 0.357 4.324 3.960 0.011 0.000 0.214 29 G C 0.137 174.566 174.900 -0.785 0.000 1.147 29 G CA -0.031 44.789 45.100 -0.467 0.000 0.809 29 G HN 0.291 nan 8.290 nan 0.000 0.533 30 F N -0.898 119.057 119.950 0.009 0.000 2.643 30 F HA 0.423 4.955 4.527 0.009 0.000 0.314 30 F C -0.959 174.855 175.800 0.023 0.000 1.096 30 F CA -1.309 56.700 58.000 0.015 0.000 0.953 30 F CB 1.698 40.706 39.000 0.012 0.000 1.345 30 F HN -0.282 nan 8.300 nan 0.000 0.468 31 D N 0.596 121.132 120.400 0.226 0.000 3.179 31 D HA 0.228 4.875 4.640 0.011 0.000 0.267 31 D C -0.274 176.120 176.300 0.156 0.000 1.348 31 D CA 0.240 54.332 54.000 0.154 0.000 0.897 31 D CB 0.359 41.229 40.800 0.118 0.000 1.062 31 D HN 0.307 nan 8.370 nan 0.000 0.494 32 S N -0.071 115.726 115.700 0.160 0.000 2.558 32 S HA 0.194 4.671 4.470 0.011 0.000 0.238 32 S C 0.087 174.724 174.600 0.061 0.000 1.183 32 S CA -0.457 57.804 58.200 0.101 0.000 1.185 32 S CB 0.914 64.133 63.200 0.032 0.000 1.003 32 S HN 0.001 nan 8.310 nan 0.000 0.478 33 V N 3.186 123.144 119.914 0.073 0.000 2.407 33 V HA 0.593 4.720 4.120 0.011 0.000 0.278 33 V C 0.281 176.388 176.094 0.022 0.000 1.037 33 V CA -0.416 61.888 62.300 0.007 0.000 0.900 33 V CB 1.323 33.166 31.823 0.033 0.000 0.983 33 V HN 0.615 nan 8.190 nan 0.000 0.459 34 S N 3.317 118.968 115.700 -0.082 0.000 2.566 34 S HA 0.800 5.276 4.470 0.011 0.000 0.298 34 S C -1.507 172.902 174.600 -0.319 0.000 1.083 34 S CA -0.855 57.300 58.200 -0.074 0.000 0.978 34 S CB 1.599 64.795 63.200 -0.007 0.000 1.073 34 S HN 0.530 nan 8.310 nan 0.000 0.491 35 W N 0.568 121.698 121.300 -0.282 0.000 2.702 35 W HA 0.652 5.319 4.660 0.012 0.000 0.331 35 W C -1.475 174.763 176.519 -0.469 0.000 1.049 35 W CA -0.600 56.653 57.345 -0.153 0.000 1.230 35 W CB 1.308 30.798 29.460 0.049 0.000 1.408 35 W HN 0.657 nan 8.180 nan 0.000 0.492 36 Y N 1.730 122.321 120.300 0.485 0.000 2.425 36 Y HA 0.352 4.908 4.550 0.010 0.000 0.344 36 Y C 0.089 176.122 175.900 0.222 0.000 0.969 36 Y CA -1.325 56.968 58.100 0.321 0.000 1.052 36 Y CB 1.910 40.558 38.460 0.314 0.000 1.215 36 Y HN 0.196 nan 8.280 nan 0.000 0.451 37 Q N 3.557 123.410 119.800 0.088 0.000 2.282 37 Q HA 0.296 4.642 4.340 0.011 0.000 0.260 37 Q C -1.508 174.442 176.000 -0.082 0.000 0.964 37 Q CA -0.726 54.879 55.803 -0.330 0.000 0.880 37 Q CB 2.101 30.554 28.738 -0.475 0.000 1.286 37 Q HN 0.918 nan 8.270 nan 0.000 0.445 38 Q N 2.646 122.405 119.800 -0.069 0.000 2.303 38 Q HA 0.399 4.745 4.340 0.011 0.000 0.267 38 Q C -1.302 174.701 176.000 0.005 0.000 1.011 38 Q CA -0.311 55.514 55.803 0.037 0.000 0.740 38 Q CB 1.425 30.264 28.738 0.168 0.000 1.250 38 Q HN 0.615 nan 8.270 nan 0.000 0.458 39 S N 4.472 120.172 115.700 0.001 0.000 2.601 39 S HA 0.409 4.886 4.470 0.011 0.000 0.271 39 S C -2.371 172.250 174.600 0.035 0.000 1.305 39 S CA -0.903 57.310 58.200 0.021 0.000 1.022 39 S CB 0.747 63.961 63.200 0.024 0.000 0.940 39 S HN 0.587 nan 8.310 nan 0.000 0.525 40 P HA 0.150 nan 4.420 nan 0.000 0.267 40 P C 0.746 178.068 177.300 0.036 0.000 1.209 40 P CA 0.596 63.724 63.100 0.046 0.000 0.763 40 P CB 0.076 31.809 31.700 0.055 0.000 0.816 41 G N 2.122 110.940 108.800 0.029 0.000 2.184 41 G HA2 -0.266 3.700 3.960 0.011 0.000 0.264 41 G HA3 -0.266 3.700 3.960 0.011 0.000 0.264 41 G C 0.080 174.987 174.900 0.011 0.000 0.975 41 G CA 0.326 45.437 45.100 0.019 0.000 0.642 41 G HN 0.566 nan 8.290 nan 0.000 0.536 42 K N 0.255 120.662 120.400 0.012 0.000 2.208 42 K HA 0.801 5.128 4.320 0.011 0.000 0.247 42 K C 0.627 177.224 176.600 -0.006 0.000 0.953 42 K CA 0.116 56.406 56.287 0.005 0.000 0.837 42 K CB 1.689 34.195 32.500 0.010 0.000 1.131 42 K HN 0.581 nan 8.250 nan 0.000 0.431 43 A N 2.655 125.467 122.820 -0.014 0.000 2.406 43 A HA 0.369 4.695 4.320 0.011 0.000 0.243 43 A C -2.160 175.415 177.584 -0.016 0.000 1.082 43 A CA -0.915 51.104 52.037 -0.030 0.000 0.786 43 A CB -0.523 18.460 19.000 -0.028 0.000 1.029 43 A HN 0.479 nan 8.150 nan 0.000 0.495 44 P HA 0.394 nan 4.420 nan 0.000 0.272 44 P C -0.793 176.559 177.300 0.087 0.000 1.230 44 P CA -0.169 62.951 63.100 0.034 0.000 0.788 44 P CB 0.458 32.149 31.700 -0.015 0.000 0.949 45 K N 1.077 121.564 120.400 0.145 0.000 2.471 45 K HA 0.444 4.770 4.320 0.011 0.000 0.252 45 K C -1.385 175.329 176.600 0.189 0.000 0.938 45 K CA -0.949 55.415 56.287 0.128 0.000 0.796 45 K CB 1.458 33.977 32.500 0.031 0.000 1.161 45 K HN 0.159 nan 8.250 nan 0.000 0.425 46 V N 6.688 126.717 119.914 0.191 0.000 2.529 46 V HA 0.068 4.195 4.120 0.011 0.000 0.292 46 V C 0.320 176.396 176.094 -0.031 0.000 1.028 46 V CA 0.150 62.451 62.300 0.002 0.000 1.074 46 V CB 0.532 32.367 31.823 0.021 0.000 0.958 46 V HN 0.958 nan 8.190 nan 0.000 0.481 47 M N 6.142 125.706 119.600 -0.060 0.000 2.691 47 M HA 0.316 4.803 4.480 0.011 0.000 0.261 47 M C 0.123 176.452 176.300 0.048 0.000 1.227 47 M CA 0.969 56.231 55.300 -0.064 0.000 1.197 47 M CB 0.243 32.791 32.600 -0.086 0.000 1.294 47 M HN 0.447 nan 8.290 nan 0.000 0.508 48 V N 0.650 120.642 119.914 0.130 0.000 3.012 48 V HA 0.568 4.694 4.120 0.011 0.000 0.307 48 V C -1.310 174.944 176.094 0.267 0.000 1.166 48 V CA -0.979 61.436 62.300 0.193 0.000 0.974 48 V CB 2.843 34.780 31.823 0.189 0.000 1.040 48 V HN 0.320 nan 8.190 nan 0.000 0.428 49 F N -0.110 119.912 119.950 0.119 0.000 2.662 49 F HA 0.750 5.283 4.527 0.010 0.000 0.312 49 F C -0.178 175.726 175.800 0.172 0.000 1.113 49 F CA -1.152 56.906 58.000 0.096 0.000 0.951 49 F CB 1.389 40.418 39.000 0.048 0.000 1.344 49 F HN 0.483 nan 8.300 nan 0.000 0.462 50 D N 1.887 122.406 120.400 0.200 0.000 2.686 50 D HA -0.149 4.497 4.640 0.011 0.000 0.235 50 D C 1.014 177.404 176.300 0.149 0.000 1.160 50 D CA 1.249 55.335 54.000 0.142 0.000 0.645 50 D CB -0.905 39.941 40.800 0.076 0.000 1.039 50 D HN 0.924 nan 8.370 nan 0.000 0.423 51 V N -1.787 118.206 119.914 0.131 0.000 0.582 51 V HA -0.460 3.666 4.120 0.011 0.000 0.092 51 V C 1.830 177.962 176.094 0.063 0.000 1.874 51 V CA 2.963 65.339 62.300 0.126 0.000 3.418 51 V CB -1.588 30.295 31.823 0.099 0.000 0.707 51 V HN 0.642 nan 8.190 nan 0.000 0.732 52 S N -0.963 114.689 115.700 -0.080 0.000 2.603 52 S HA 0.326 4.802 4.470 0.011 0.000 0.232 52 S C 0.069 174.412 174.600 -0.428 0.000 1.016 52 S CA 0.120 58.181 58.200 -0.233 0.000 0.976 52 S CB 0.078 63.119 63.200 -0.264 0.000 0.921 52 S HN 0.842 nan 8.310 nan 0.000 0.516 53 H N 1.857 120.708 119.070 -0.365 0.000 2.502 53 H HA 0.578 5.140 4.556 0.010 0.000 0.327 53 H C 0.120 175.182 175.328 -0.444 0.000 1.099 53 H CA -0.308 55.403 56.048 -0.562 0.000 1.323 53 H CB 0.661 29.761 29.762 -1.104 0.000 1.450 53 H HN 0.112 nan 8.280 nan 0.000 0.502 54 R N 3.432 123.905 120.500 -0.045 0.000 2.346 54 R HA 0.307 4.653 4.340 0.011 0.000 0.311 54 R C -2.339 174.152 176.300 0.319 0.000 0.983 54 R CA -1.883 54.293 56.100 0.126 0.000 0.880 54 R CB 0.997 31.348 30.300 0.084 0.000 1.100 54 R HN 0.516 nan 8.270 nan 0.000 0.453 55 P HA 0.061 nan 4.420 nan 0.000 0.273 55 P C -0.579 176.810 177.300 0.149 0.000 1.250 55 P CA -0.380 62.885 63.100 0.275 0.000 0.793 55 P CB 0.579 32.365 31.700 0.143 0.000 1.011 56 S N 0.033 115.793 115.700 0.099 0.000 2.537 56 S HA 0.359 4.835 4.470 0.011 0.000 0.286 56 S C 1.390 176.018 174.600 0.046 0.000 1.299 56 S CA 1.124 59.364 58.200 0.067 0.000 1.067 56 S CB -0.644 62.584 63.200 0.047 0.000 0.864 56 S HN 0.890 nan 8.310 nan 0.000 0.494 57 G N 2.781 111.606 108.800 0.042 0.000 2.195 57 G HA2 -0.226 3.740 3.960 0.011 0.000 0.246 57 G HA3 -0.226 3.740 3.960 0.011 0.000 0.246 57 G C -0.038 174.877 174.900 0.025 0.000 0.984 57 G CA -0.305 44.812 45.100 0.029 0.000 0.633 57 G HN 0.595 nan 8.290 nan 0.000 0.525 58 I N 2.154 122.744 120.570 0.033 0.000 2.342 58 I HA 0.501 4.677 4.170 0.011 0.000 0.291 58 I C 1.143 177.308 176.117 0.080 0.000 1.010 58 I CA -0.077 61.235 61.300 0.020 0.000 1.308 58 I CB 1.684 39.672 38.000 -0.020 0.000 1.400 58 I HN 0.158 nan 8.210 nan 0.000 0.488 59 S N 5.305 121.086 115.700 0.136 0.000 2.563 59 S HA -0.033 4.444 4.470 0.011 0.000 0.284 59 S C 1.521 176.238 174.600 0.195 0.000 1.331 59 S CA -0.344 57.965 58.200 0.181 0.000 1.047 59 S CB 0.267 63.613 63.200 0.244 0.000 0.859 59 S HN 0.759 nan 8.310 nan 0.000 0.514 60 N N 4.827 123.586 118.700 0.100 0.000 2.520 60 N HA -0.116 4.631 4.740 0.011 0.000 0.185 60 N C 1.179 176.700 175.510 0.018 0.000 1.068 60 N CA 0.532 53.614 53.050 0.053 0.000 0.911 60 N CB -0.208 38.291 38.487 0.020 0.000 0.961 60 N HN 0.605 nan 8.380 nan 0.000 0.446 61 R N -0.220 120.282 120.500 0.003 0.000 2.189 61 R HA 0.084 4.430 4.340 0.011 0.000 0.218 61 R C -0.065 176.040 176.300 -0.326 0.000 1.074 61 R CA 0.499 56.500 56.100 -0.165 0.000 0.991 61 R CB -0.108 30.055 30.300 -0.228 0.000 0.883 61 R HN 0.147 nan 8.270 nan 0.000 0.457 62 F N 1.115 121.025 119.950 -0.067 0.000 2.391 62 F HA 0.168 4.701 4.527 0.010 0.000 0.359 62 F C 0.373 176.104 175.800 -0.115 0.000 1.122 62 F CA -0.503 57.438 58.000 -0.098 0.000 1.120 62 F CB 1.356 40.325 39.000 -0.052 0.000 1.142 62 F HN -0.143 nan 8.300 nan 0.000 0.483 63 S N 1.484 117.154 115.700 -0.051 0.000 2.536 63 S HA 0.897 5.373 4.470 0.011 0.000 0.287 63 S C -0.458 174.059 174.600 -0.140 0.000 1.101 63 S CA -0.975 57.175 58.200 -0.083 0.000 0.950 63 S CB 1.772 64.912 63.200 -0.099 0.000 1.056 63 S HN 0.808 nan 8.310 nan 0.000 0.481 64 G N 0.087 108.821 108.800 -0.109 0.000 2.420 64 G HA2 0.678 4.645 3.960 0.011 0.000 0.331 64 G HA3 0.678 4.645 3.960 0.011 0.000 0.331 64 G C -0.982 173.895 174.900 -0.038 0.000 1.168 64 G CA -0.729 44.321 45.100 -0.083 0.000 0.936 64 G HN 0.887 nan 8.290 nan 0.000 0.479 65 S N -0.099 115.607 115.700 0.010 0.000 2.579 65 S HA 0.753 5.229 4.470 0.011 0.000 0.272 65 S C -1.206 173.441 174.600 0.078 0.000 1.141 65 S CA -0.811 57.400 58.200 0.019 0.000 0.843 65 S CB 2.038 65.229 63.200 -0.016 0.000 1.122 65 S HN 0.686 nan 8.310 nan 0.000 0.468 66 K N 0.989 121.424 120.400 0.058 0.000 2.498 66 K HA 0.610 4.937 4.320 0.011 0.000 0.254 66 K C -1.872 174.753 176.600 0.041 0.000 0.933 66 K CA -0.459 55.871 56.287 0.071 0.000 0.806 66 K CB 1.935 34.482 32.500 0.079 0.000 1.301 66 K HN 0.489 nan 8.250 nan 0.000 0.432 67 S N 2.288 118.012 115.700 0.040 0.000 2.775 67 S HA 0.548 5.024 4.470 0.011 0.000 0.277 67 S C 0.131 174.745 174.600 0.024 0.000 1.156 67 S CA 0.505 58.719 58.200 0.024 0.000 1.081 67 S CB 0.667 63.877 63.200 0.017 0.000 1.054 67 S HN 1.074 nan 8.310 nan 0.000 0.482 68 G N 5.326 114.136 108.800 0.017 0.000 2.574 68 G HA2 -0.318 3.648 3.960 0.011 0.000 0.301 68 G HA3 -0.318 3.648 3.960 0.011 0.000 0.301 68 G C 0.409 175.320 174.900 0.019 0.000 1.166 68 G CA 0.578 45.685 45.100 0.011 0.000 0.971 68 G HN 0.658 nan 8.290 nan 0.000 0.542 69 N N 1.756 120.468 118.700 0.021 0.000 2.322 69 N HA 0.254 5.000 4.740 0.011 0.000 0.194 69 N C 0.077 175.612 175.510 0.042 0.000 1.126 69 N CA 1.033 54.100 53.050 0.028 0.000 0.845 69 N CB 0.493 38.993 38.487 0.021 0.000 0.976 69 N HN 0.521 nan 8.380 nan 0.000 0.475 70 T N 0.241 114.825 114.554 0.050 0.000 2.807 70 T HA 0.707 5.063 4.350 0.011 0.000 0.279 70 T C -0.321 174.439 174.700 0.099 0.000 0.993 70 T CA -0.700 61.442 62.100 0.071 0.000 0.970 70 T CB 2.157 71.060 68.868 0.058 0.000 0.950 70 T HN 0.072 nan 8.240 nan 0.000 0.441 71 A N 2.424 125.335 122.820 0.153 0.000 2.340 71 A HA 0.869 5.196 4.320 0.011 0.000 0.331 71 A C -0.247 177.545 177.584 0.347 0.000 1.140 71 A CA -0.690 51.495 52.037 0.247 0.000 0.801 71 A CB 1.172 20.340 19.000 0.280 0.000 1.234 71 A HN 0.698 nan 8.150 nan 0.000 0.469 72 S N 0.092 115.964 115.700 0.287 0.000 2.536 72 S HA 0.600 5.076 4.470 0.011 0.000 0.287 72 S C -1.279 173.203 174.600 -0.197 0.000 1.101 72 S CA -0.398 57.860 58.200 0.097 0.000 0.950 72 S CB 1.462 64.663 63.200 0.002 0.000 1.056 72 S HN 0.841 nan 8.310 nan 0.000 0.481 73 L N 2.981 123.817 121.223 -0.644 0.000 2.325 73 L HA 0.655 5.001 4.340 0.011 0.000 0.281 73 L C -0.656 175.900 176.870 -0.523 0.000 1.004 73 L CA 0.284 54.572 54.840 -0.919 0.000 0.823 73 L CB 1.429 42.421 42.059 -1.778 0.000 1.236 73 L HN 0.620 nan 8.230 nan 0.000 0.415 74 T N 6.385 120.717 114.554 -0.370 0.000 2.794 74 T HA 0.616 4.972 4.350 0.011 0.000 0.280 74 T C -0.210 174.278 174.700 -0.354 0.000 0.987 74 T CA -0.094 61.825 62.100 -0.301 0.000 0.993 74 T CB 0.911 69.650 68.868 -0.214 0.000 0.939 74 T HN 0.424 nan 8.240 nan 0.000 0.449 75 I N 3.230 123.559 120.570 -0.401 0.000 2.382 75 I HA 0.334 4.510 4.170 0.011 0.000 0.285 75 I C 0.530 176.418 176.117 -0.380 0.000 1.007 75 I CA -0.709 60.257 61.300 -0.557 0.000 1.142 75 I CB 1.448 39.055 38.000 -0.655 0.000 1.289 75 I HN 0.623 nan 8.210 nan 0.000 0.453 76 S N 3.666 119.158 115.700 -0.346 0.000 2.617 76 S HA 0.677 5.153 4.470 0.011 0.000 0.283 76 S C 0.790 175.276 174.600 -0.190 0.000 1.189 76 S CA -0.090 57.979 58.200 -0.218 0.000 1.036 76 S CB 1.645 64.746 63.200 -0.165 0.000 1.014 76 S HN 1.159 nan 8.310 nan 0.000 0.522 77 G N 0.960 109.688 108.800 -0.121 0.000 2.372 77 G HA2 -0.207 3.760 3.960 0.011 0.000 0.297 77 G HA3 -0.207 3.760 3.960 0.011 0.000 0.297 77 G C -0.179 174.689 174.900 -0.054 0.000 1.005 77 G CA -0.005 45.053 45.100 -0.070 0.000 1.173 77 G HN 1.126 nan 8.290 nan 0.000 0.511 78 L N 1.542 122.720 121.223 -0.075 0.000 2.678 78 L HA 0.171 4.517 4.340 0.011 0.000 0.285 78 L C 0.788 177.676 176.870 0.030 0.000 1.233 78 L CA 0.601 55.410 54.840 -0.051 0.000 0.920 78 L CB 0.208 42.227 42.059 -0.065 0.000 1.176 78 L HN 0.542 nan 8.230 nan 0.000 0.495 79 H N 4.623 123.682 119.070 -0.018 0.000 2.690 79 H HA 0.263 4.825 4.556 0.010 0.000 0.368 79 H C 0.961 176.319 175.328 0.051 0.000 1.150 79 H CA -0.426 55.636 56.048 0.022 0.000 1.174 79 H CB 1.375 31.161 29.762 0.040 0.000 1.684 79 H HN 0.615 nan 8.280 nan 0.000 0.538 80 I N 1.511 121.972 120.570 -0.181 0.000 2.530 80 I HA -0.202 3.975 4.170 0.011 0.000 0.257 80 I C 1.923 178.152 176.117 0.187 0.000 1.179 80 I CA 1.412 62.718 61.300 0.010 0.000 1.440 80 I CB -0.639 37.332 38.000 -0.048 0.000 1.087 80 I HN 0.631 nan 8.210 nan 0.000 0.440 81 E N 0.699 121.154 120.200 0.425 0.000 2.511 81 E HA -0.135 4.222 4.350 0.011 0.000 0.196 81 E C 0.592 177.357 176.600 0.274 0.000 1.066 81 E CA 0.625 57.210 56.400 0.309 0.000 0.871 81 E CB -0.351 29.509 29.700 0.266 0.000 0.863 81 E HN 0.503 nan 8.360 nan 0.000 0.520 82 D N 1.463 122.051 120.400 0.313 0.000 2.348 82 D HA 0.003 4.650 4.640 0.011 0.000 0.211 82 D C 0.001 176.526 176.300 0.374 0.000 0.998 82 D CA 0.255 54.488 54.000 0.389 0.000 0.873 82 D CB 0.042 41.038 40.800 0.326 0.000 0.925 82 D HN 0.291 nan 8.370 nan 0.000 0.524 83 E N 0.670 121.016 120.200 0.244 0.000 2.465 83 E HA 0.346 4.703 4.350 0.011 0.000 0.260 83 E C 0.630 177.343 176.600 0.189 0.000 0.980 83 E CA 0.290 56.809 56.400 0.197 0.000 0.927 83 E CB 0.755 30.534 29.700 0.131 0.000 0.934 83 E HN 0.210 nan 8.360 nan 0.000 0.459 84 G N 3.190 112.107 108.800 0.194 0.000 2.345 84 G HA2 -0.020 3.947 3.960 0.011 0.000 0.285 84 G HA3 -0.020 3.947 3.960 0.011 0.000 0.285 84 G C -1.695 173.272 174.900 0.112 0.000 1.297 84 G CA -0.921 44.237 45.100 0.097 0.000 0.875 84 G HN 0.428 nan 8.290 nan 0.000 0.506 85 D N 0.196 120.594 120.400 -0.004 0.000 2.193 85 D HA 0.576 5.222 4.640 0.011 0.000 0.244 85 D C -1.035 175.134 176.300 -0.218 0.000 1.064 85 D CA 0.283 54.242 54.000 -0.069 0.000 0.845 85 D CB 1.418 42.177 40.800 -0.069 0.000 1.148 85 D HN 0.294 nan 8.370 nan 0.000 0.464 86 Y N 1.028 121.191 120.300 -0.227 0.000 2.341 86 Y HA 0.425 4.981 4.550 0.010 0.000 0.338 86 Y C -0.392 175.412 175.900 -0.160 0.000 0.965 86 Y CA -0.906 57.193 58.100 -0.002 0.000 1.108 86 Y CB 1.208 39.761 38.460 0.156 0.000 1.180 86 Y HN 0.176 nan 8.280 nan 0.000 0.458 87 F N 2.635 122.879 119.950 0.490 0.000 2.493 87 F HA 0.487 5.019 4.527 0.009 0.000 0.329 87 F C 0.150 176.118 175.800 0.280 0.000 1.126 87 F CA -1.276 56.955 58.000 0.386 0.000 0.937 87 F CB 0.878 40.086 39.000 0.346 0.000 1.146 87 F HN 0.515 nan 8.300 nan 0.000 0.442 88 c N 0.597 119.161 118.600 -0.060 0.000 2.500 88 c HA 0.872 5.448 4.570 0.011 0.000 0.367 88 c C 0.301 174.260 174.090 -0.219 0.000 1.283 88 c CA -0.611 55.247 56.329 -0.786 0.000 2.456 88 c CB 1.026 42.686 42.510 -1.416 0.000 2.457 88 c HN 0.856 nan 8.230 nan 0.000 0.632 89 S N 0.057 115.559 115.700 -0.331 0.000 2.550 89 S HA 0.765 5.241 4.470 0.011 0.000 0.270 89 S C -1.014 173.438 174.600 -0.246 0.000 1.145 89 S CA -0.152 57.864 58.200 -0.306 0.000 0.852 89 S CB 1.858 64.843 63.200 -0.360 0.000 1.119 89 S HN 1.328 nan 8.310 nan 0.000 0.465 90 S N 1.631 117.195 115.700 -0.226 0.000 2.556 90 S HA 0.684 5.160 4.470 0.011 0.000 0.271 90 S C -1.507 173.007 174.600 -0.143 0.000 1.135 90 S CA -0.603 57.520 58.200 -0.128 0.000 0.858 90 S CB 1.275 64.444 63.200 -0.051 0.000 1.114 90 S HN 0.794 nan 8.310 nan 0.000 0.468 91 L N 3.052 124.185 121.223 -0.150 0.000 2.395 91 L HA 0.617 4.964 4.340 0.011 0.000 0.269 91 L C 0.147 176.866 176.870 -0.251 0.000 1.133 91 L CA 0.686 55.367 54.840 -0.266 0.000 0.812 91 L CB 1.204 42.998 42.059 -0.441 0.000 1.125 91 L HN 0.688 nan 8.230 nan 0.000 0.452 92 T N 2.135 116.568 114.554 -0.202 0.000 2.943 92 T HA 0.228 4.584 4.350 0.011 0.000 0.284 92 T C 0.518 175.186 174.700 -0.052 0.000 1.015 92 T CA 0.146 62.221 62.100 -0.042 0.000 1.042 92 T CB 1.197 70.059 68.868 -0.011 0.000 1.055 92 T HN 0.757 nan 8.240 nan 0.000 0.500 93 D N 0.767 121.298 120.400 0.219 0.000 2.378 93 D HA -0.083 4.563 4.640 0.011 0.000 0.222 93 D C 1.433 177.785 176.300 0.086 0.000 0.980 93 D CA 0.891 55.069 54.000 0.298 0.000 0.907 93 D CB 0.239 41.190 40.800 0.251 0.000 0.899 93 D HN 0.336 nan 8.370 nan 0.000 0.527 94 R N -0.970 119.514 120.500 -0.027 0.000 2.064 94 R HA 0.270 4.616 4.340 0.011 0.000 0.210 94 R C 0.517 176.820 176.300 0.005 0.000 1.221 94 R CA 0.365 56.409 56.100 -0.093 0.000 1.055 94 R CB 0.340 30.433 30.300 -0.346 0.000 0.946 94 R HN 0.280 nan 8.270 nan 0.000 0.459 95 H N -1.569 117.447 119.070 -0.089 0.000 2.922 95 H HA 0.074 4.637 4.556 0.012 0.000 0.226 95 H C -1.202 174.058 175.328 -0.112 0.000 1.324 95 H CA -0.996 55.007 56.048 -0.075 0.000 1.170 95 H CB 0.638 30.374 29.762 -0.043 0.000 1.780 95 H HN -0.056 nan 8.280 nan 0.000 0.382 96 R N 0.834 121.336 120.500 0.004 0.000 2.670 96 R HA 0.652 4.998 4.340 0.011 0.000 0.289 96 R C -1.155 175.090 176.300 -0.091 0.000 0.965 96 R CA -0.534 55.498 56.100 -0.113 0.000 0.899 96 R CB 1.987 32.167 30.300 -0.199 0.000 1.173 96 R HN 0.415 nan 8.270 nan 0.000 0.456 97 I N 2.935 123.410 120.570 -0.158 0.000 2.499 97 I HA 0.443 4.619 4.170 0.011 0.000 0.288 97 I C -1.311 174.713 176.117 -0.155 0.000 1.048 97 I CA -0.648 60.610 61.300 -0.070 0.000 1.062 97 I CB 0.892 38.898 38.000 0.010 0.000 1.238 97 I HN 0.456 nan 8.210 nan 0.000 0.426 98 F N 4.600 124.549 119.950 -0.002 0.000 2.403 98 F HA 0.665 5.197 4.527 0.009 0.000 0.326 98 F C 1.122 176.954 175.800 0.054 0.000 1.081 98 F CA -0.104 57.906 58.000 0.017 0.000 1.041 98 F CB 1.479 40.470 39.000 -0.015 0.000 1.234 98 F HN 0.401 nan 8.300 nan 0.000 0.503 99 G N -0.015 108.972 108.800 0.311 0.000 2.547 99 G HA2 0.398 4.364 3.960 0.011 0.000 0.291 99 G HA3 0.398 4.364 3.960 0.011 0.000 0.291 99 G C 0.922 176.007 174.900 0.308 0.000 1.211 99 G CA -0.304 44.928 45.100 0.220 0.000 0.950 99 G HN 0.893 nan 8.290 nan 0.000 0.504 100 G N -1.322 107.605 108.800 0.212 0.000 2.471 100 G HA2 0.439 4.406 3.960 0.011 0.000 0.219 100 G HA3 0.439 4.406 3.960 0.011 0.000 0.219 100 G C 0.993 176.026 174.900 0.223 0.000 1.125 100 G CA 1.043 46.268 45.100 0.209 0.000 0.775 100 G HN 2.011 nan 8.290 nan 0.000 0.548 101 G N -2.212 106.627 108.800 0.065 0.000 2.697 101 G HA2 0.227 4.194 3.960 0.011 0.000 0.686 101 G HA3 0.227 4.194 3.960 0.011 0.000 0.686 101 G C -0.671 174.114 174.900 -0.192 0.000 1.179 101 G CA -0.371 44.487 45.100 -0.405 0.000 0.765 101 G HN 0.619 nan 8.290 nan 0.000 0.649 102 T N 1.547 115.982 114.554 -0.199 0.000 2.879 102 T HA 0.524 4.880 4.350 0.011 0.000 0.290 102 T C 0.163 174.849 174.700 -0.024 0.000 0.993 102 T CA -0.632 61.438 62.100 -0.049 0.000 0.975 102 T CB 1.725 70.611 68.868 0.030 0.000 0.981 102 T HN 0.729 nan 8.240 nan 0.000 0.439 103 K N 3.075 123.458 120.400 -0.028 0.000 2.312 103 K HA 0.469 4.796 4.320 0.011 0.000 0.287 103 K C -0.763 175.840 176.600 0.006 0.000 1.062 103 K CA -0.423 55.863 56.287 -0.002 0.000 0.934 103 K CB 0.456 32.932 32.500 -0.040 0.000 1.027 103 K HN 0.319 nan 8.250 nan 0.000 0.478 104 V N 5.099 125.062 119.914 0.083 0.000 2.350 104 V HA 0.211 4.337 4.120 0.011 0.000 0.276 104 V C 0.127 176.240 176.094 0.032 0.000 1.028 104 V CA -0.343 61.980 62.300 0.038 0.000 0.860 104 V CB 1.302 33.156 31.823 0.051 0.000 0.990 104 V HN 0.982 nan 8.190 nan 0.000 0.453 105 T N 5.315 119.849 114.554 -0.034 0.000 2.688 105 T HA 0.698 5.055 4.350 0.011 0.000 0.249 105 T C -0.685 174.006 174.700 -0.014 0.000 0.944 105 T CA -0.622 61.456 62.100 -0.037 0.000 1.058 105 T CB 0.981 69.757 68.868 -0.154 0.000 1.673 105 T HN 0.317 nan 8.240 nan 0.000 0.565 106 L N 0.680 121.964 121.223 0.101 0.000 2.404 106 L HA 0.605 4.952 4.340 0.011 0.000 0.272 106 L C 0.807 177.785 176.870 0.180 0.000 0.980 106 L CA -0.744 54.224 54.840 0.213 0.000 0.836 106 L CB 1.825 43.992 42.059 0.181 0.000 1.238 106 L HN 0.892 nan 8.230 nan 0.000 0.408 107 G N 2.240 111.177 108.800 0.229 0.000 3.159 107 G HA2 0.241 4.208 3.960 0.011 0.000 0.232 107 G HA3 0.241 4.208 3.960 0.011 0.000 0.232 107 G C 0.058 174.934 174.900 -0.040 0.000 1.116 107 G CA 0.184 45.329 45.100 0.074 0.000 0.767 107 G HN 0.620 nan 8.290 nan 0.000 0.547 108 Q N -0.596 119.160 119.800 -0.072 0.000 2.578 108 Q HA 0.472 4.818 4.340 0.011 0.000 0.284 108 Q C -3.310 172.691 176.000 0.002 0.000 0.960 108 Q CA -1.856 53.859 55.803 -0.146 0.000 0.809 108 Q CB 1.459 29.982 28.738 -0.358 0.000 1.462 108 Q HN -0.083 nan 8.270 nan 0.000 0.392 109 P HA 0.133 nan 4.420 nan 0.000 0.274 109 P C -1.007 176.434 177.300 0.235 0.000 1.231 109 P CA -0.229 62.943 63.100 0.120 0.000 0.790 109 P CB 0.534 32.274 31.700 0.067 0.000 0.951 110 K N 0.805 121.373 120.400 0.279 0.000 2.469 110 K HA 0.396 4.722 4.320 0.011 0.000 0.274 110 K C 0.133 176.902 176.600 0.282 0.000 0.983 110 K CA 0.126 56.621 56.287 0.347 0.000 0.974 110 K CB 0.111 32.742 32.500 0.217 0.000 0.913 110 K HN 0.515 nan 8.250 nan 0.000 0.493 111 A N 1.613 124.635 122.820 0.336 0.000 2.343 111 A HA 0.621 4.947 4.320 0.011 0.000 0.308 111 A C -0.609 177.089 177.584 0.189 0.000 1.092 111 A CA -0.772 51.394 52.037 0.216 0.000 0.751 111 A CB 1.339 20.441 19.000 0.170 0.000 1.203 111 A HN 0.728 nan 8.150 nan 0.000 0.452 112 A N 3.853 126.753 122.820 0.132 0.000 2.332 112 A HA 0.753 5.079 4.320 0.011 0.000 0.258 112 A C -2.270 175.306 177.584 -0.013 0.000 1.087 112 A CA -1.316 50.762 52.037 0.068 0.000 0.802 112 A CB -0.246 18.810 19.000 0.093 0.000 1.042 112 A HN 0.617 nan 8.150 nan 0.000 0.489 113 P HA 0.259 nan 4.420 nan 0.000 0.277 113 P C -0.648 176.653 177.300 0.002 0.000 1.240 113 P CA -0.257 62.838 63.100 -0.007 0.000 0.798 113 P CB 1.050 32.631 31.700 -0.198 0.000 0.979 114 S N 0.556 116.281 115.700 0.041 0.000 2.457 114 S HA 0.379 4.855 4.470 0.011 0.000 0.289 114 S C -0.070 174.527 174.600 -0.005 0.000 1.163 114 S CA -0.557 57.651 58.200 0.013 0.000 1.078 114 S CB 0.521 63.738 63.200 0.028 0.000 0.987 114 S HN 0.186 nan 8.310 nan 0.000 0.482 115 V N 3.853 123.741 119.914 -0.044 0.000 2.417 115 V HA 0.505 4.632 4.120 0.011 0.000 0.291 115 V C -0.107 175.930 176.094 -0.095 0.000 1.024 115 V CA -0.602 61.653 62.300 -0.076 0.000 0.861 115 V CB 1.744 33.498 31.823 -0.114 0.000 0.985 115 V HN 0.886 nan 8.190 nan 0.000 0.436 116 T N 6.174 120.665 114.554 -0.105 0.000 2.809 116 T HA 0.575 4.932 4.350 0.011 0.000 0.284 116 T C -0.752 173.799 174.700 -0.248 0.000 0.992 116 T CA -0.302 61.677 62.100 -0.202 0.000 0.957 116 T CB 1.413 70.170 68.868 -0.186 0.000 0.942 116 T HN 0.405 nan 8.240 nan 0.000 0.439 117 L N 4.250 125.292 121.223 -0.302 0.000 2.305 117 L HA 0.688 5.034 4.340 0.011 0.000 0.284 117 L C -1.584 175.121 176.870 -0.275 0.000 1.013 117 L CA -0.664 54.070 54.840 -0.176 0.000 0.819 117 L CB 0.221 42.235 42.059 -0.075 0.000 1.227 117 L HN 0.536 nan 8.230 nan 0.000 0.417 118 F N 6.896 126.881 119.950 0.059 0.000 2.420 118 F HA 0.620 5.153 4.527 0.010 0.000 0.342 118 F C -1.788 174.024 175.800 0.019 0.000 1.113 118 F CA -1.650 56.373 58.000 0.039 0.000 1.059 118 F CB 1.210 40.221 39.000 0.019 0.000 1.128 118 F HN 0.452 nan 8.300 nan 0.000 0.475 119 P HA 0.266 nan 4.420 nan 0.000 0.277 119 P C -2.750 174.426 177.300 -0.206 0.000 1.271 119 P CA -1.928 61.146 63.100 -0.044 0.000 0.795 119 P CB 0.060 31.831 31.700 0.119 0.000 1.101 120 P HA 0.039 nan 4.420 nan 0.000 0.268 120 P C 0.211 177.366 177.300 -0.242 0.000 1.205 120 P CA 0.261 63.088 63.100 -0.456 0.000 0.771 120 P CB 0.030 31.276 31.700 -0.757 0.000 0.858 121 S N 0.821 116.437 115.700 -0.140 0.000 2.603 121 S HA 0.101 4.577 4.470 0.011 0.000 0.268 121 S C 1.396 175.962 174.600 -0.057 0.000 1.317 121 S CA 0.133 58.294 58.200 -0.066 0.000 1.012 121 S CB 0.367 63.532 63.200 -0.059 0.000 0.926 121 S HN 0.469 nan 8.310 nan 0.000 0.539 122 S N 0.704 116.399 115.700 -0.008 0.000 2.423 122 S HA -0.129 4.347 4.470 0.011 0.000 0.231 122 S C 1.419 176.016 174.600 -0.004 0.000 1.014 122 S CA 0.936 59.143 58.200 0.012 0.000 0.965 122 S CB -0.689 62.532 63.200 0.035 0.000 0.785 122 S HN 0.825 nan 8.310 nan 0.000 0.495 123 E N 1.158 121.348 120.200 -0.017 0.000 2.072 123 E HA -0.153 4.204 4.350 0.011 0.000 0.191 123 E C 2.209 178.789 176.600 -0.034 0.000 0.985 123 E CA 1.141 57.528 56.400 -0.022 0.000 0.801 123 E CB -0.132 29.552 29.700 -0.026 0.000 0.750 123 E HN 0.725 nan 8.360 nan 0.000 0.452 124 E N 0.592 120.760 120.200 -0.054 0.000 2.072 124 E HA -0.168 4.189 4.350 0.011 0.000 0.191 124 E C 2.208 178.770 176.600 -0.064 0.000 0.985 124 E CA 0.539 56.897 56.400 -0.070 0.000 0.801 124 E CB 0.052 29.689 29.700 -0.104 0.000 0.750 124 E HN 0.191 nan 8.360 nan 0.000 0.452 125 L N 0.764 121.950 121.223 -0.061 0.000 2.079 125 L HA -0.217 4.130 4.340 0.011 0.000 0.210 125 L C 2.624 179.493 176.870 -0.000 0.000 1.081 125 L CA 0.988 55.812 54.840 -0.028 0.000 0.752 125 L CB -0.351 41.712 42.059 0.007 0.000 0.896 125 L HN 0.171 nan 8.230 nan 0.000 0.433 126 Q N -0.346 119.453 119.800 -0.001 0.000 2.369 126 Q HA -0.027 4.320 4.340 0.011 0.000 0.206 126 Q C 1.936 177.934 176.000 -0.004 0.000 0.963 126 Q CA 1.167 56.972 55.803 0.004 0.000 0.894 126 Q CB 0.084 28.825 28.738 0.005 0.000 0.965 126 Q HN 0.514 nan 8.270 nan 0.000 0.475 127 A N 0.982 123.793 122.820 -0.016 0.000 2.307 127 A HA 0.040 4.367 4.320 0.011 0.000 0.218 127 A C 0.569 178.141 177.584 -0.019 0.000 1.228 127 A CA 0.288 52.313 52.037 -0.020 0.000 0.857 127 A CB -0.248 18.734 19.000 -0.030 0.000 0.897 127 A HN 0.448 nan 8.150 nan 0.000 0.495 128 N N -0.796 117.896 118.700 -0.012 0.000 2.754 128 N HA -0.164 4.583 4.740 0.011 0.000 0.248 128 N C -0.607 174.891 175.510 -0.020 0.000 1.093 128 N CA 1.517 54.563 53.050 -0.007 0.000 0.699 128 N CB -1.405 37.082 38.487 -0.001 0.000 1.016 128 N HN 0.668 nan 8.380 nan 0.000 0.552 129 K N -0.638 119.738 120.400 -0.040 0.000 2.482 129 K HA 0.872 5.198 4.320 0.011 0.000 0.257 129 K C -1.259 175.279 176.600 -0.102 0.000 0.969 129 K CA -0.469 55.779 56.287 -0.064 0.000 0.842 129 K CB 2.139 34.598 32.500 -0.070 0.000 1.359 129 K HN 0.167 nan 8.250 nan 0.000 0.441 130 A N 1.028 123.765 122.820 -0.139 0.000 2.465 130 A HA 0.621 4.947 4.320 0.011 0.000 0.292 130 A C -1.287 176.149 177.584 -0.248 0.000 1.041 130 A CA -0.598 51.294 52.037 -0.242 0.000 0.718 130 A CB 1.637 20.474 19.000 -0.272 0.000 1.266 130 A HN 0.490 nan 8.150 nan 0.000 0.403 131 T N 2.672 117.063 114.554 -0.273 0.000 2.928 131 T HA 0.522 4.879 4.350 0.011 0.000 0.296 131 T C -0.745 173.826 174.700 -0.214 0.000 1.000 131 T CA -0.261 61.717 62.100 -0.203 0.000 0.989 131 T CB 0.936 69.749 68.868 -0.092 0.000 1.005 131 T HN 0.496 nan 8.240 nan 0.000 0.442 132 L N 3.050 124.134 121.223 -0.231 0.000 2.275 132 L HA 0.660 5.007 4.340 0.011 0.000 0.288 132 L C -0.481 176.429 176.870 0.067 0.000 1.046 132 L CA -0.813 53.960 54.840 -0.111 0.000 0.805 132 L CB 1.325 43.287 42.059 -0.162 0.000 1.193 132 L HN 0.381 nan 8.230 nan 0.000 0.426 133 V N 2.751 122.784 119.914 0.199 0.000 2.378 133 V HA 0.238 4.365 4.120 0.011 0.000 0.288 133 V C -0.505 175.714 176.094 0.209 0.000 1.016 133 V CA -0.589 61.801 62.300 0.150 0.000 0.840 133 V CB 1.645 33.584 31.823 0.192 0.000 0.994 133 V HN 0.842 nan 8.190 nan 0.000 0.431 134 c N 7.733 126.403 118.600 0.117 0.000 2.271 134 c HA 0.688 5.264 4.570 0.011 0.000 0.323 134 c C -0.196 173.872 174.090 -0.036 0.000 1.245 134 c CA -0.596 55.754 56.329 0.035 0.000 1.548 134 c CB -0.813 41.662 42.510 -0.058 0.000 2.214 134 c HN 0.829 nan 8.230 nan 0.000 0.477 135 L N 7.498 128.725 121.223 0.007 0.000 2.272 135 L HA 0.590 4.936 4.340 0.011 0.000 0.289 135 L C -0.399 176.485 176.870 0.023 0.000 1.032 135 L CA -0.290 54.571 54.840 0.035 0.000 0.810 135 L CB 1.125 43.250 42.059 0.110 0.000 1.205 135 L HN 0.506 nan 8.230 nan 0.000 0.422 136 I N 2.992 123.595 120.570 0.055 0.000 2.355 136 I HA 0.465 4.642 4.170 0.011 0.000 0.288 136 I C 0.131 176.411 176.117 0.271 0.000 0.999 136 I CA 0.084 61.434 61.300 0.083 0.000 1.163 136 I CB 1.624 39.604 38.000 -0.035 0.000 1.316 136 I HN 0.673 nan 8.210 nan 0.000 0.454 137 S N 2.811 118.662 115.700 0.251 0.000 2.627 137 S HA 0.512 4.989 4.470 0.011 0.000 0.283 137 S C -0.377 174.352 174.600 0.215 0.000 1.127 137 S CA -0.759 57.580 58.200 0.231 0.000 0.863 137 S CB 1.991 65.256 63.200 0.108 0.000 1.121 137 S HN 0.692 nan 8.310 nan 0.000 0.479 138 D N 0.362 120.791 120.400 0.048 0.000 2.772 138 D HA -0.135 4.511 4.640 0.011 0.000 0.233 138 D C -0.449 175.879 176.300 0.047 0.000 1.143 138 D CA 1.274 55.273 54.000 -0.001 0.000 0.700 138 D CB -1.527 39.286 40.800 0.021 0.000 1.076 138 D HN 0.577 nan 8.370 nan 0.000 0.430 139 F N -0.938 119.020 119.950 0.015 0.000 2.483 139 F HA 0.719 5.253 4.527 0.012 0.000 0.329 139 F C -0.473 175.456 175.800 0.214 0.000 1.064 139 F CA -1.319 56.637 58.000 -0.074 0.000 0.986 139 F CB 1.257 39.987 39.000 -0.450 0.000 1.218 139 F HN -0.094 nan 8.300 nan 0.000 0.484 140 Y N 2.090 122.540 120.300 0.250 0.000 2.399 140 Y HA 0.526 5.082 4.550 0.011 0.000 0.327 140 Y C -3.099 173.067 175.900 0.444 0.000 1.111 140 Y CA -2.732 55.563 58.100 0.326 0.000 1.047 140 Y CB 2.308 40.896 38.460 0.213 0.000 1.259 140 Y HN 0.421 nan 8.280 nan 0.000 0.434 141 P HA 0.198 nan 4.420 nan 0.000 0.272 141 P C 0.008 177.289 177.300 -0.032 0.000 1.240 141 P CA -0.015 62.807 63.100 -0.462 0.000 0.791 141 P CB 0.795 32.233 31.700 -0.436 0.000 0.978 142 G N 0.549 109.047 108.800 -0.504 0.000 3.090 142 G HA2 0.408 4.374 3.960 0.011 0.000 0.259 142 G HA3 0.408 4.374 3.960 0.011 0.000 0.259 142 G C -0.229 174.590 174.900 -0.134 0.000 0.797 142 G CA 0.180 44.826 45.100 -0.757 0.000 2.032 142 G HN 0.651 nan 8.290 nan 0.000 0.614 143 A N 0.150 123.076 122.820 0.178 0.000 2.491 143 A HA 0.682 5.009 4.320 0.011 0.000 0.293 143 A C -0.660 176.981 177.584 0.095 0.000 1.047 143 A CA -0.320 51.775 52.037 0.097 0.000 0.735 143 A CB 1.276 20.272 19.000 -0.007 0.000 1.281 143 A HN 1.378 nan 8.150 nan 0.000 0.398 144 V N -0.723 119.177 119.914 -0.024 0.000 3.078 144 V HA 0.958 5.085 4.120 0.011 0.000 0.311 144 V C -0.172 175.878 176.094 -0.074 0.000 1.138 144 V CA -0.176 62.051 62.300 -0.120 0.000 1.007 144 V CB 1.577 33.154 31.823 -0.410 0.000 1.045 144 V HN 1.544 nan 8.190 nan 0.000 0.432 145 T N 1.290 115.800 114.554 -0.073 0.000 2.779 145 T HA 0.700 5.057 4.350 0.011 0.000 0.280 145 T C -0.754 173.900 174.700 -0.076 0.000 0.987 145 T CA -0.397 61.676 62.100 -0.046 0.000 0.966 145 T CB 1.026 69.884 68.868 -0.017 0.000 0.933 145 T HN 1.003 nan 8.240 nan 0.000 0.442 146 V N 4.306 124.187 119.914 -0.055 0.000 2.357 146 V HA 0.798 4.925 4.120 0.011 0.000 0.284 146 V C 0.386 176.444 176.094 -0.060 0.000 1.018 146 V CA -0.874 61.364 62.300 -0.103 0.000 0.841 146 V CB 0.788 32.564 31.823 -0.079 0.000 0.991 146 V HN 1.187 nan 8.190 nan 0.000 0.437 147 A N 4.638 127.373 122.820 -0.143 0.000 2.355 147 A HA 0.855 5.181 4.320 0.011 0.000 0.317 147 A C -1.501 175.992 177.584 -0.152 0.000 1.094 147 A CA -0.544 51.464 52.037 -0.048 0.000 0.764 147 A CB 0.937 19.924 19.000 -0.022 0.000 1.230 147 A HN 0.779 nan 8.150 nan 0.000 0.448 148 W N 1.408 122.729 121.300 0.035 0.000 2.551 148 W HA 0.649 5.313 4.660 0.006 0.000 0.330 148 W C 0.011 176.559 176.519 0.048 0.000 1.063 148 W CA -0.226 57.153 57.345 0.056 0.000 1.222 148 W CB 1.910 31.418 29.460 0.079 0.000 1.349 148 W HN 0.544 nan 8.180 nan 0.000 0.536 149 K N 1.987 122.562 120.400 0.293 0.000 2.427 149 K HA 0.746 5.073 4.320 0.011 0.000 0.252 149 K C -0.888 175.756 176.600 0.073 0.000 0.931 149 K CA -0.991 55.378 56.287 0.137 0.000 0.793 149 K CB 2.127 34.658 32.500 0.053 0.000 1.211 149 K HN 0.425 nan 8.250 nan 0.000 0.426 150 A N 3.379 126.128 122.820 -0.119 0.000 2.253 150 A HA 0.445 4.771 4.320 0.011 0.000 0.316 150 A C -0.163 177.212 177.584 -0.349 0.000 1.327 150 A CA -0.177 51.509 52.037 -0.585 0.000 0.917 150 A CB 0.002 18.541 19.000 -0.769 0.000 1.162 150 A HN 0.897 nan 8.150 nan 0.000 0.535 151 D N 1.302 121.509 120.400 -0.322 0.000 4.352 151 D HA -0.272 4.375 4.640 0.011 0.000 0.135 151 D C 1.528 177.789 176.300 -0.065 0.000 0.758 151 D CA 2.734 56.665 54.000 -0.115 0.000 1.133 151 D CB -1.282 39.516 40.800 -0.003 0.000 0.571 151 D HN 0.940 nan 8.370 nan 0.000 0.555 152 S N -0.817 114.866 115.700 -0.028 0.000 2.520 152 S HA 0.251 4.727 4.470 0.011 0.000 0.219 152 S C 0.591 175.191 174.600 -0.001 0.000 1.028 152 S CA 0.521 58.713 58.200 -0.013 0.000 0.921 152 S CB 0.368 63.564 63.200 -0.007 0.000 0.844 152 S HN 0.467 nan 8.310 nan 0.000 0.495 153 S N 4.273 119.974 115.700 0.003 0.000 2.548 153 S HA 0.502 4.978 4.470 0.011 0.000 0.277 153 S C -2.630 171.985 174.600 0.025 0.000 1.315 153 S CA -1.234 56.977 58.200 0.018 0.000 1.050 153 S CB 0.339 63.558 63.200 0.031 0.000 0.918 153 S HN 0.306 nan 8.310 nan 0.000 0.497 154 P HA 0.320 nan 4.420 nan 0.000 0.277 154 P C -0.750 176.601 177.300 0.085 0.000 1.240 154 P CA -0.595 62.548 63.100 0.073 0.000 0.798 154 P CB 0.827 32.569 31.700 0.069 0.000 0.979 155 V N -0.499 119.492 119.914 0.129 0.000 2.443 155 V HA 0.429 4.556 4.120 0.011 0.000 0.293 155 V C 0.676 176.847 176.094 0.128 0.000 1.021 155 V CA -0.475 61.895 62.300 0.118 0.000 0.848 155 V CB 1.687 33.578 31.823 0.113 0.000 0.998 155 V HN 0.404 nan 8.190 nan 0.000 0.424 156 K N 2.728 123.183 120.400 0.092 0.000 2.348 156 K HA 0.473 4.800 4.320 0.011 0.000 0.194 156 K C 0.976 177.608 176.600 0.053 0.000 1.052 156 K CA 0.677 57.016 56.287 0.086 0.000 1.004 156 K CB 1.013 33.561 32.500 0.079 0.000 0.873 156 K HN 0.877 nan 8.250 nan 0.000 0.523 157 A N 0.624 123.467 122.820 0.038 0.000 2.388 157 A HA 0.469 4.795 4.320 0.011 0.000 0.257 157 A C 0.998 178.572 177.584 -0.017 0.000 1.095 157 A CA 0.581 52.629 52.037 0.017 0.000 0.791 157 A CB -0.084 18.930 19.000 0.023 0.000 1.029 157 A HN 0.459 nan 8.150 nan 0.000 0.489 158 G N 0.629 109.411 108.800 -0.030 0.000 2.148 158 G HA2 -0.155 3.811 3.960 0.011 0.000 0.254 158 G HA3 -0.155 3.811 3.960 0.011 0.000 0.254 158 G C 0.122 174.955 174.900 -0.112 0.000 0.981 158 G CA 0.255 45.313 45.100 -0.070 0.000 0.670 158 G HN 1.361 nan 8.290 nan 0.000 0.528 159 V N 1.018 120.887 119.914 -0.075 0.000 2.439 159 V HA 0.621 4.748 4.120 0.011 0.000 0.282 159 V C -0.176 175.942 176.094 0.040 0.000 1.039 159 V CA -0.538 61.723 62.300 -0.064 0.000 0.913 159 V CB 1.710 33.544 31.823 0.020 0.000 0.983 159 V HN 0.287 nan 8.190 nan 0.000 0.460 160 E N 2.830 123.088 120.200 0.096 0.000 2.265 160 E HA 0.456 4.812 4.350 0.011 0.000 0.262 160 E C -0.950 175.801 176.600 0.252 0.000 0.889 160 E CA -0.405 56.084 56.400 0.148 0.000 0.789 160 E CB 2.270 32.035 29.700 0.109 0.000 1.221 160 E HN 0.635 nan 8.360 nan 0.000 0.414 161 T N 1.461 116.141 114.554 0.209 0.000 2.841 161 T HA 0.412 4.768 4.350 0.011 0.000 0.283 161 T C 0.324 175.130 174.700 0.176 0.000 1.000 161 T CA -0.736 61.487 62.100 0.206 0.000 0.977 161 T CB 1.486 70.460 68.868 0.175 0.000 0.979 161 T HN 0.468 nan 8.240 nan 0.000 0.446 162 T N 0.337 115.002 114.554 0.185 0.000 2.849 162 T HA 0.402 4.759 4.350 0.011 0.000 0.284 162 T C 0.322 175.112 174.700 0.150 0.000 1.004 162 T CA -0.617 61.583 62.100 0.165 0.000 1.021 162 T CB 0.488 69.465 68.868 0.180 0.000 1.013 162 T HN 0.403 nan 8.240 nan 0.000 0.527 163 T N 4.000 118.636 114.554 0.136 0.000 2.851 163 T HA 0.378 4.734 4.350 0.011 0.000 0.298 163 T C -2.248 172.554 174.700 0.170 0.000 0.977 163 T CA -0.597 61.583 62.100 0.134 0.000 1.126 163 T CB 0.435 69.368 68.868 0.109 0.000 0.916 163 T HN 0.543 nan 8.240 nan 0.000 0.529 164 P HA 0.168 nan 4.420 nan 0.000 0.265 164 P C -0.785 176.685 177.300 0.284 0.000 1.193 164 P CA -0.283 62.987 63.100 0.284 0.000 0.765 164 P CB 0.395 32.283 31.700 0.313 0.000 0.823 165 S N 1.702 117.571 115.700 0.281 0.000 2.500 165 S HA 0.396 4.872 4.470 0.011 0.000 0.301 165 S C -0.409 174.246 174.600 0.091 0.000 1.092 165 S CA -1.110 57.222 58.200 0.220 0.000 1.030 165 S CB 1.378 64.648 63.200 0.117 0.000 1.031 165 S HN 0.305 nan 8.310 nan 0.000 0.483 166 K N 2.258 122.608 120.400 -0.084 0.000 2.447 166 K HA 0.068 4.394 4.320 0.011 0.000 0.281 166 K C 0.120 176.528 176.600 -0.321 0.000 1.031 166 K CA 0.176 56.115 56.287 -0.581 0.000 1.019 166 K CB 0.313 32.557 32.500 -0.426 0.000 0.918 166 K HN 0.722 nan 8.250 nan 0.000 0.476 167 Q N 1.341 120.927 119.800 -0.357 0.000 2.237 167 Q HA 0.181 4.528 4.340 0.011 0.000 0.219 167 Q C 0.235 176.130 176.000 -0.177 0.000 0.999 167 Q CA -0.794 54.889 55.803 -0.201 0.000 0.959 167 Q CB 0.950 29.585 28.738 -0.172 0.000 1.173 167 Q HN 0.587 nan 8.270 nan 0.000 0.527 171 N N 0.126 118.703 118.700 -0.205 0.000 2.909 171 N HA -0.210 4.537 4.740 0.011 0.000 0.242 171 N C -1.058 174.252 175.510 -0.332 0.000 0.975 171 N CA 1.567 54.458 53.050 -0.265 0.000 0.921 171 N CB -0.884 37.488 38.487 -0.192 0.000 1.112 171 N HN 0.674 nan 8.380 nan 0.000 0.581 172 K N -0.676 119.548 120.400 -0.293 0.000 2.109 172 K HA 0.396 4.722 4.320 0.011 0.000 0.243 172 K C -0.302 176.011 176.600 -0.479 0.000 1.006 172 K CA -0.391 55.763 56.287 -0.222 0.000 0.917 172 K CB 0.564 32.994 32.500 -0.117 0.000 1.081 172 K HN 0.065 nan 8.250 nan 0.000 0.468 173 Y N -0.591 119.442 120.300 -0.444 0.000 2.528 173 Y HA 0.567 5.124 4.550 0.011 0.000 0.335 173 Y C -0.153 175.231 175.900 -0.861 0.000 1.093 173 Y CA -0.831 56.862 58.100 -0.679 0.000 1.134 173 Y CB 2.155 40.100 38.460 -0.858 0.000 1.253 173 Y HN 0.585 nan 8.280 nan 0.000 0.478 174 A N 0.861 123.539 122.820 -0.236 0.000 2.475 174 A HA 0.960 5.286 4.320 0.011 0.000 0.301 174 A C -1.472 176.285 177.584 0.289 0.000 1.059 174 A CA -0.240 51.847 52.037 0.082 0.000 0.710 174 A CB 1.311 20.348 19.000 0.061 0.000 1.288 174 A HN 0.961 nan 8.150 nan 0.000 0.408 175 A N 0.425 123.481 122.820 0.394 0.000 2.593 175 A HA 0.975 5.302 4.320 0.011 0.000 0.290 175 A C -0.407 177.275 177.584 0.163 0.000 1.126 175 A CA 0.068 52.275 52.037 0.282 0.000 0.695 175 A CB 1.310 20.498 19.000 0.313 0.000 1.290 175 A HN 2.366 nan 8.150 nan 0.000 0.414 176 S N -0.501 115.269 115.700 0.117 0.000 2.541 176 S HA 0.803 5.280 4.470 0.011 0.000 0.271 176 S C -0.785 173.806 174.600 -0.014 0.000 1.133 176 S CA -0.279 57.921 58.200 -0.000 0.000 0.876 176 S CB 1.492 64.677 63.200 -0.025 0.000 1.105 176 S HN 1.757 nan 8.310 nan 0.000 0.470 177 S N 0.997 116.633 115.700 -0.107 0.000 2.538 177 S HA 0.774 5.250 4.470 0.011 0.000 0.288 177 S C -2.023 172.585 174.600 0.013 0.000 1.108 177 S CA -0.532 57.740 58.200 0.121 0.000 0.971 177 S CB 0.678 64.084 63.200 0.344 0.000 1.041 177 S HN 0.635 nan 8.310 nan 0.000 0.483 178 Y N 2.657 123.071 120.300 0.191 0.000 2.425 178 Y HA 0.653 5.208 4.550 0.010 0.000 0.344 178 Y C -0.504 175.162 175.900 -0.390 0.000 0.969 178 Y CA -0.970 57.102 58.100 -0.046 0.000 1.052 178 Y CB 1.734 40.167 38.460 -0.045 0.000 1.215 178 Y HN 0.537 nan 8.280 nan 0.000 0.451 179 L N 2.778 123.642 121.223 -0.597 0.000 2.318 179 L HA 0.583 4.929 4.340 0.011 0.000 0.277 179 L C -0.698 175.921 176.870 -0.417 0.000 1.008 179 L CA -0.195 54.173 54.840 -0.787 0.000 0.846 179 L CB 1.017 42.199 42.059 -1.463 0.000 1.220 179 L HN 0.529 nan 8.230 nan 0.000 0.423 180 S N 5.812 121.357 115.700 -0.258 0.000 2.489 180 S HA 0.761 5.238 4.470 0.011 0.000 0.277 180 S C -0.303 174.202 174.600 -0.157 0.000 1.230 180 S CA -0.337 57.755 58.200 -0.180 0.000 1.053 180 S CB 0.529 63.654 63.200 -0.124 0.000 0.955 180 S HN 0.553 nan 8.310 nan 0.000 0.488 181 L N 1.665 122.803 121.223 -0.143 0.000 2.341 181 L HA 0.602 4.949 4.340 0.011 0.000 0.254 181 L C 0.405 177.251 176.870 -0.040 0.000 1.040 181 L CA -1.100 53.693 54.840 -0.077 0.000 0.837 181 L CB 2.141 44.148 42.059 -0.086 0.000 1.425 181 L HN 0.600 nan 8.230 nan 0.000 0.414 182 T N -3.522 111.044 114.554 0.019 0.000 2.899 182 T HA 0.325 4.681 4.350 0.011 0.000 0.284 182 T C -2.161 172.585 174.700 0.078 0.000 1.004 182 T CA -1.762 60.359 62.100 0.034 0.000 1.043 182 T CB 1.493 70.390 68.868 0.048 0.000 1.013 182 T HN 0.310 nan 8.240 nan 0.000 0.518 183 P HA -0.042 nan 4.420 nan 0.000 0.219 183 P C 1.026 178.453 177.300 0.212 0.000 1.146 183 P CA 0.871 64.059 63.100 0.147 0.000 0.808 183 P CB 0.089 31.849 31.700 0.099 0.000 0.779 184 E N -0.340 119.948 120.200 0.147 0.000 2.047 184 E HA -0.165 4.192 4.350 0.011 0.000 0.191 184 E C 2.169 178.872 176.600 0.172 0.000 0.987 184 E CA 1.148 57.626 56.400 0.130 0.000 0.799 184 E CB -0.855 28.898 29.700 0.088 0.000 0.752 184 E HN 0.364 nan 8.360 nan 0.000 0.449 185 Q N -0.295 119.629 119.800 0.206 0.000 2.084 185 Q HA -0.171 4.175 4.340 0.011 0.000 0.202 185 Q C 2.009 178.285 176.000 0.459 0.000 0.978 185 Q CA 1.317 57.301 55.803 0.301 0.000 0.844 185 Q CB -0.423 28.467 28.738 0.253 0.000 0.898 185 Q HN 0.510 nan 8.270 nan 0.000 0.426 186 W N 1.944 123.342 121.300 0.162 0.000 2.338 186 W HA -0.223 4.443 4.660 0.011 0.000 0.304 186 W C 1.026 177.705 176.519 0.267 0.000 1.212 186 W CA 1.283 58.707 57.345 0.131 0.000 1.264 186 W CB 0.071 29.508 29.460 -0.039 0.000 1.142 186 W HN 0.043 nan 8.180 nan 0.000 0.512 187 K N 0.172 120.605 120.400 0.055 0.000 2.418 187 K HA -0.006 4.320 4.320 0.011 0.000 0.195 187 K C 2.101 178.677 176.600 -0.039 0.000 1.035 187 K CA 0.927 57.151 56.287 -0.104 0.000 1.003 187 K CB -0.012 32.492 32.500 0.007 0.000 0.793 187 K HN -0.093 nan 8.250 nan 0.000 0.494 188 S N 0.126 115.859 115.700 0.056 0.000 2.428 188 S HA -0.031 4.445 4.470 0.011 0.000 0.230 188 S C 0.200 174.668 174.600 -0.221 0.000 1.014 188 S CA 0.875 59.040 58.200 -0.058 0.000 0.957 188 S CB -0.082 63.089 63.200 -0.049 0.000 0.784 188 S HN 0.340 nan 8.310 nan 0.000 0.499 189 H N -0.703 118.332 119.070 -0.058 0.000 2.567 189 H HA 0.579 5.138 4.556 0.005 0.000 0.345 189 H C 1.100 176.310 175.328 -0.195 0.000 1.169 189 H CA 0.083 56.033 56.048 -0.162 0.000 1.227 189 H CB 0.768 30.320 29.762 -0.351 0.000 1.607 189 H HN -0.019 nan 8.280 nan 0.000 0.534 190 K N 0.983 121.346 120.400 -0.062 0.000 2.155 190 K HA 0.112 4.438 4.320 0.011 0.000 0.203 190 K C 0.735 177.277 176.600 -0.096 0.000 1.052 190 K CA 1.479 57.715 56.287 -0.085 0.000 0.948 190 K CB -0.196 32.267 32.500 -0.062 0.000 0.728 190 K HN 0.726 nan 8.250 nan 0.000 0.448 191 S N -2.719 112.906 115.700 -0.125 0.000 2.615 191 S HA 0.709 5.186 4.470 0.011 0.000 0.269 191 S C -1.505 172.965 174.600 -0.217 0.000 1.161 191 S CA -0.931 57.227 58.200 -0.070 0.000 0.817 191 S CB 0.790 63.978 63.200 -0.019 0.000 1.131 191 S HN 0.303 nan 8.310 nan 0.000 0.467 192 Y N -0.149 120.222 120.300 0.118 0.000 2.457 192 Y HA 0.721 5.280 4.550 0.014 0.000 0.343 192 Y C -0.066 175.954 175.900 0.199 0.000 0.994 192 Y CA -0.475 57.749 58.100 0.206 0.000 1.031 192 Y CB 2.817 41.497 38.460 0.366 0.000 1.246 192 Y HN 0.840 nan 8.280 nan 0.000 0.449 193 S N 1.272 117.156 115.700 0.306 0.000 2.542 193 S HA 0.498 4.975 4.470 0.011 0.000 0.293 193 S C -1.505 173.062 174.600 -0.054 0.000 1.089 193 S CA -0.671 57.597 58.200 0.113 0.000 0.961 193 S CB 1.763 64.977 63.200 0.024 0.000 1.062 193 S HN 0.735 nan 8.310 nan 0.000 0.483 194 c N 3.499 121.886 118.600 -0.354 0.000 2.281 194 c HA 0.569 5.145 4.570 0.011 0.000 0.323 194 c C -0.294 173.520 174.090 -0.461 0.000 1.270 194 c CA -0.303 55.514 56.329 -0.852 0.000 1.559 194 c CB -0.259 41.636 42.510 -1.025 0.000 2.239 194 c HN 0.906 nan 8.230 nan 0.000 0.488 195 Q N 4.740 124.297 119.800 -0.405 0.000 2.348 195 Q HA 0.623 4.970 4.340 0.011 0.000 0.265 195 Q C -1.422 174.440 176.000 -0.230 0.000 0.998 195 Q CA -0.333 55.328 55.803 -0.238 0.000 0.831 195 Q CB 1.575 30.222 28.738 -0.152 0.000 1.251 195 Q HN 0.718 nan 8.270 nan 0.000 0.456 196 V N 3.591 123.389 119.914 -0.193 0.000 2.384 196 V HA 0.399 4.526 4.120 0.011 0.000 0.287 196 V C -0.252 175.769 176.094 -0.122 0.000 1.020 196 V CA -0.563 61.628 62.300 -0.180 0.000 0.850 196 V CB 1.775 33.468 31.823 -0.218 0.000 0.987 196 V HN 0.766 nan 8.190 nan 0.000 0.436 197 T N 4.673 119.168 114.554 -0.098 0.000 2.771 197 T HA 0.458 4.814 4.350 0.011 0.000 0.281 197 T C -0.653 174.035 174.700 -0.020 0.000 0.982 197 T CA -0.249 61.819 62.100 -0.054 0.000 0.978 197 T CB 0.357 69.196 68.868 -0.048 0.000 0.930 197 T HN 0.757 nan 8.240 nan 0.000 0.447 198 H N 3.033 122.036 119.070 -0.113 0.000 3.018 198 H HA 0.135 4.697 4.556 0.010 0.000 0.334 198 H C -0.567 174.727 175.328 -0.057 0.000 0.983 198 H CA -0.378 55.607 56.048 -0.105 0.000 1.363 198 H CB 0.835 30.520 29.762 -0.128 0.000 1.668 198 H HN 0.683 nan 8.280 nan 0.000 0.513 199 E N 3.137 123.101 120.200 -0.394 0.000 2.210 199 E HA -0.201 4.156 4.350 0.011 0.000 0.201 199 E C 0.677 177.200 176.600 -0.129 0.000 1.339 199 E CA 1.304 57.526 56.400 -0.297 0.000 0.699 199 E CB -1.530 27.934 29.700 -0.393 0.000 1.126 199 E HN 1.148 nan 8.360 nan 0.000 0.355 204 T N 2.269 116.814 114.554 -0.016 0.000 2.861 204 T HA 0.697 5.054 4.350 0.011 0.000 0.287 204 T C -0.862 173.814 174.700 -0.041 0.000 1.003 204 T CA -0.662 61.417 62.100 -0.034 0.000 0.977 204 T CB 1.569 70.413 68.868 -0.039 0.000 0.996 204 T HN 0.916 nan 8.240 nan 0.000 0.448 205 V N 2.546 122.422 119.914 -0.063 0.000 2.487 205 V HA 0.587 4.713 4.120 0.011 0.000 0.298 205 V C -0.185 175.851 176.094 -0.096 0.000 1.028 205 V CA -0.802 61.456 62.300 -0.071 0.000 0.860 205 V CB 1.687 33.465 31.823 -0.075 0.000 0.991 205 V HN 0.935 nan 8.190 nan 0.000 0.427 206 E N 4.144 124.293 120.200 -0.085 0.000 2.218 206 E HA 0.481 4.837 4.350 0.011 0.000 0.263 206 E C -1.207 175.342 176.600 -0.084 0.000 0.879 206 E CA -0.839 55.502 56.400 -0.099 0.000 0.762 206 E CB 1.351 31.006 29.700 -0.076 0.000 1.166 206 E HN 0.504 nan 8.360 nan 0.000 0.415 207 K N 2.564 122.901 120.400 -0.104 0.000 2.164 207 K HA 0.473 4.800 4.320 0.011 0.000 0.258 207 K C -0.782 175.795 176.600 -0.038 0.000 0.951 207 K CA -0.720 55.523 56.287 -0.074 0.000 0.844 207 K CB 2.067 34.508 32.500 -0.098 0.000 1.099 207 K HN 0.475 nan 8.250 nan 0.000 0.435 208 T N 0.883 115.440 114.554 0.005 0.000 2.876 208 T HA 0.495 4.852 4.350 0.011 0.000 0.289 208 T C -0.518 174.242 174.700 0.100 0.000 1.014 208 T CA -0.789 61.348 62.100 0.061 0.000 0.986 208 T CB 1.568 70.460 68.868 0.040 0.000 1.021 208 T HN 0.403 nan 8.240 nan 0.000 0.458 209 V N -0.326 119.702 119.914 0.191 0.000 2.735 209 V HA 1.036 5.162 4.120 0.011 0.000 0.310 209 V C -0.593 175.665 176.094 0.273 0.000 1.061 209 V CA -1.304 61.148 62.300 0.254 0.000 0.913 209 V CB 1.436 33.462 31.823 0.340 0.000 1.005 209 V HN 1.107 nan 8.190 nan 0.000 0.428 210 A N 4.393 127.330 122.820 0.196 0.000 2.355 210 A HA 0.921 5.247 4.320 0.011 0.000 0.317 210 A C -1.427 176.127 177.584 -0.049 0.000 1.094 210 A CA -1.753 50.305 52.037 0.035 0.000 0.764 210 A CB 1.628 20.634 19.000 0.011 0.000 1.230 210 A HN 0.730 nan 8.150 nan 0.000 0.448 211 P HA -0.110 nan 4.420 nan 0.000 0.218 211 P C 0.885 178.152 177.300 -0.054 0.000 1.148 211 P CA 1.730 64.542 63.100 -0.479 0.000 0.822 211 P CB -0.413 30.667 31.700 -1.034 0.000 0.784 212 T N 0.000 114.512 114.554 -0.070 0.000 3.816 212 T HA 0.000 4.356 4.350 0.011 0.000 0.228 212 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 212 T CB 0.000 68.850 68.868 -0.030 0.000 0.612 212 T HN 0.000 nan 8.240 nan 0.000 0.658