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 1bbd_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LVRPGASVKL ScTTSGFNIK DIYIHWVKQR PEQGLEWIGR DATA SEQUENCE LDPANGYTKY DPKFQGKATI TVDTSSNTAY LHLSSLTSED TAVYYcDGYY DATA SEQUENCE SYYDMDYWGP GTSVTVSSAK TTAPSVYPLA PVCXXXXXSS VTLGcLVKGY DATA SEQUENCE FPEPVTLTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVTS STWPSQSITc DATA SEQUENCE NVAHPASSTK VDKKIEPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.557 176.600 -0.072 0.000 1.382 1 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 1 E CB 0.000 29.697 29.700 -0.004 0.000 0.812 2 V N 3.869 123.684 119.914 -0.165 0.000 2.814 2 V HA 0.104 4.224 4.120 -0.000 0.000 0.307 2 V C 0.591 176.545 176.094 -0.233 0.000 1.089 2 V CA 1.458 63.631 62.300 -0.211 0.000 1.212 2 V CB 0.339 31.895 31.823 -0.446 0.000 0.912 2 V HN 0.814 nan 8.190 nan 0.000 0.497 3 Q N 4.321 124.024 119.800 -0.162 0.000 2.633 3 Q HA 0.632 4.972 4.340 -0.000 0.000 0.289 3 Q C -2.054 173.905 176.000 -0.068 0.000 0.940 3 Q CA -1.046 54.718 55.803 -0.066 0.000 0.785 3 Q CB 1.861 30.599 28.738 0.001 0.000 1.467 3 Q HN 0.505 nan 8.270 nan 0.000 0.401 4 L N 1.602 122.840 121.223 0.024 0.000 2.322 4 L HA 0.522 4.862 4.340 -0.000 0.000 0.281 4 L C -0.598 176.251 176.870 -0.035 0.000 1.014 4 L CA -0.553 54.264 54.840 -0.038 0.000 0.815 4 L CB 1.993 44.065 42.059 0.022 0.000 1.247 4 L HN 0.673 nan 8.230 nan 0.000 0.421 5 Q N 2.715 122.471 119.800 -0.074 0.000 2.377 5 Q HA 0.538 4.878 4.340 -0.000 0.000 0.271 5 Q C -1.287 174.689 176.000 -0.039 0.000 1.077 5 Q CA -0.740 55.039 55.803 -0.040 0.000 0.820 5 Q CB 3.126 31.830 28.738 -0.057 0.000 1.347 5 Q HN 0.521 nan 8.270 nan 0.000 0.444 6 Q N -0.239 119.560 119.800 -0.001 0.000 2.552 6 Q HA 0.417 4.757 4.340 -0.000 0.000 0.289 6 Q C 0.350 176.365 176.000 0.026 0.000 1.097 6 Q CA -0.588 55.231 55.803 0.027 0.000 0.812 6 Q CB 1.746 30.523 28.738 0.064 0.000 1.460 6 Q HN 0.632 nan 8.270 nan 0.000 0.452 7 S N 0.043 115.770 115.700 0.045 0.000 2.351 7 S HA 0.043 4.513 4.470 -0.000 0.000 0.220 7 S C 0.725 175.328 174.600 0.005 0.000 1.035 7 S CA 0.856 59.074 58.200 0.030 0.000 1.031 7 S CB -0.265 62.962 63.200 0.045 0.000 0.928 7 S HN 0.904 nan 8.310 nan 0.000 0.433 8 G N 0.747 109.545 108.800 -0.005 0.000 3.305 8 G HA2 0.419 4.379 3.960 -0.000 0.000 0.649 8 G HA3 0.419 4.379 3.960 -0.000 0.000 0.649 8 G C -0.337 174.532 174.900 -0.051 0.000 1.255 8 G CA -0.716 44.361 45.100 -0.038 0.000 1.137 8 G HN 0.756 nan 8.290 nan 0.000 0.535 9 A N 1.979 124.754 122.820 -0.075 0.000 2.639 9 A HA 0.455 4.775 4.320 -0.000 0.000 0.229 9 A C 0.698 178.227 177.584 -0.091 0.000 1.062 9 A CA 1.154 53.138 52.037 -0.088 0.000 0.761 9 A CB 0.200 19.121 19.000 -0.131 0.000 0.988 9 A HN 0.993 nan 8.150 nan 0.000 0.510 10 E N -0.243 119.914 120.200 -0.072 0.000 2.413 10 E HA 0.513 4.863 4.350 -0.000 0.000 0.277 10 E C -1.549 175.026 176.600 -0.041 0.000 0.958 10 E CA -0.796 55.569 56.400 -0.058 0.000 0.779 10 E CB 1.854 31.525 29.700 -0.047 0.000 1.278 10 E HN 0.624 nan 8.360 nan 0.000 0.456 11 L N 1.432 122.644 121.223 -0.018 0.000 2.333 11 L HA 0.618 4.958 4.340 -0.000 0.000 0.280 11 L C -1.064 175.821 176.870 0.025 0.000 1.004 11 L CA -0.680 54.173 54.840 0.023 0.000 0.820 11 L CB 1.646 43.745 42.059 0.066 0.000 1.247 11 L HN 0.458 nan 8.230 nan 0.000 0.416 12 V N 1.049 120.981 119.914 0.029 0.000 2.876 12 V HA 0.929 5.049 4.120 -0.000 0.000 0.312 12 V C 0.008 176.121 176.094 0.032 0.000 1.085 12 V CA -0.305 62.002 62.300 0.012 0.000 0.945 12 V CB 1.305 33.114 31.823 -0.024 0.000 1.017 12 V HN 1.117 nan 8.190 nan 0.000 0.428 13 R N 2.874 123.388 120.500 0.023 0.000 2.531 13 R HA 0.799 5.139 4.340 -0.000 0.000 0.273 13 R C -2.754 173.556 176.300 0.018 0.000 1.070 13 R CA -1.595 54.522 56.100 0.029 0.000 1.112 13 R CB -0.686 29.627 30.300 0.021 0.000 1.049 13 R HN 0.826 nan 8.270 nan 0.000 0.508 14 P HA 0.202 nan 4.420 nan 0.000 0.267 14 P C 0.944 178.247 177.300 0.005 0.000 1.200 14 P CA 1.603 64.714 63.100 0.018 0.000 0.772 14 P CB 1.052 32.766 31.700 0.024 0.000 0.855 15 G N 0.325 109.124 108.800 -0.002 0.000 2.253 15 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.251 15 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.251 15 G C 0.550 175.438 174.900 -0.020 0.000 0.998 15 G CA 0.273 45.368 45.100 -0.008 0.000 0.621 15 G HN 0.853 nan 8.290 nan 0.000 0.524 16 A N -0.350 122.454 122.820 -0.026 0.000 2.450 16 A HA 0.959 5.279 4.320 -0.000 0.000 0.281 16 A C 0.742 178.279 177.584 -0.078 0.000 1.372 16 A CA 0.962 52.975 52.037 -0.040 0.000 0.886 16 A CB 0.816 19.798 19.000 -0.031 0.000 1.462 16 A HN 2.113 nan 8.150 nan 0.000 0.514 17 S N -2.389 113.243 115.700 -0.114 0.000 2.556 17 S HA 0.632 5.102 4.470 -0.000 0.000 0.271 17 S C -1.203 173.244 174.600 -0.254 0.000 1.135 17 S CA -0.393 57.671 58.200 -0.227 0.000 0.858 17 S CB 1.102 64.129 63.200 -0.288 0.000 1.114 17 S HN 1.759 nan 8.310 nan 0.000 0.468 18 V N 1.028 120.743 119.914 -0.332 0.000 2.962 18 V HA 0.738 4.858 4.120 -0.000 0.000 0.313 18 V C -1.254 174.679 176.094 -0.270 0.000 1.099 18 V CA -0.871 61.283 62.300 -0.242 0.000 0.971 18 V CB 2.147 33.855 31.823 -0.192 0.000 1.028 18 V HN 1.070 nan 8.190 nan 0.000 0.430 19 K N 5.340 125.653 120.400 -0.145 0.000 2.464 19 K HA 0.567 4.887 4.320 -0.000 0.000 0.252 19 K C -1.190 175.385 176.600 -0.043 0.000 1.000 19 K CA -0.484 55.759 56.287 -0.074 0.000 0.951 19 K CB 0.764 33.248 32.500 -0.026 0.000 1.183 19 K HN 0.648 nan 8.250 nan 0.000 0.445 20 L N 2.043 123.198 121.223 -0.115 0.000 2.421 20 L HA 0.431 4.771 4.340 -0.000 0.000 0.263 20 L C 0.313 177.251 176.870 0.113 0.000 1.122 20 L CA -0.578 54.232 54.840 -0.050 0.000 0.804 20 L CB 1.598 43.553 42.059 -0.174 0.000 1.150 20 L HN 0.633 nan 8.230 nan 0.000 0.457 21 S N 0.314 116.132 115.700 0.197 0.000 2.569 21 S HA 0.598 5.068 4.470 -0.000 0.000 0.280 21 S C -1.092 173.602 174.600 0.157 0.000 1.111 21 S CA -0.796 57.499 58.200 0.158 0.000 0.887 21 S CB 1.950 65.211 63.200 0.102 0.000 1.095 21 S HN 0.766 nan 8.310 nan 0.000 0.476 22 c N 3.440 122.058 118.600 0.029 0.000 2.660 22 c HA 0.730 5.300 4.570 -0.000 0.000 0.336 22 c C -0.329 173.653 174.090 -0.180 0.000 1.058 22 c CA 0.015 56.300 56.329 -0.072 0.000 1.368 22 c CB -0.331 42.050 42.510 -0.216 0.000 1.884 22 c HN 0.967 nan 8.230 nan 0.000 0.454 23 T N 4.538 118.983 114.554 -0.182 0.000 2.867 23 T HA 0.570 4.920 4.350 -0.000 0.000 0.282 23 T C 0.525 175.055 174.700 -0.283 0.000 1.000 23 T CA -0.086 61.878 62.100 -0.228 0.000 1.042 23 T CB 1.497 70.254 68.868 -0.186 0.000 0.973 23 T HN 0.853 nan 8.240 nan 0.000 0.465 24 T N -0.403 113.907 114.554 -0.406 0.000 2.899 24 T HA 0.507 4.857 4.350 -0.000 0.000 0.295 24 T C 0.108 174.483 174.700 -0.542 0.000 1.033 24 T CA -0.773 60.914 62.100 -0.687 0.000 1.084 24 T CB 1.145 69.306 68.868 -1.177 0.000 0.979 24 T HN 0.456 nan 8.240 nan 0.000 0.532 25 S N 0.878 116.237 115.700 -0.569 0.000 2.789 25 S HA 0.564 5.034 4.470 -0.000 0.000 0.286 25 S C 0.644 175.096 174.600 -0.247 0.000 1.153 25 S CA 0.167 58.178 58.200 -0.315 0.000 1.084 25 S CB -0.124 62.963 63.200 -0.189 0.000 1.036 25 S HN 2.096 nan 8.310 nan 0.000 0.484 26 G N 3.963 112.641 108.800 -0.204 0.000 2.248 26 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.263 26 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.263 26 G C -0.314 174.648 174.900 0.103 0.000 1.082 26 G CA 0.564 45.634 45.100 -0.050 0.000 0.863 26 G HN 1.833 nan 8.290 nan 0.000 0.495 27 F N -2.461 117.386 119.950 -0.170 0.000 3.194 27 F HA 0.652 5.179 4.527 0.000 0.000 0.327 27 F C -1.288 174.363 175.800 -0.248 0.000 1.141 27 F CA -1.637 56.230 58.000 -0.223 0.000 0.862 27 F CB 0.509 39.297 39.000 -0.353 0.000 1.447 27 F HN 0.076 nan 8.300 nan 0.000 0.479 28 N N 1.443 120.097 118.700 -0.076 0.000 2.238 28 N HA 0.426 5.166 4.740 -0.000 0.000 0.302 28 N C 0.435 175.846 175.510 -0.164 0.000 1.072 28 N CA -0.610 52.321 53.050 -0.197 0.000 0.792 28 N CB 3.097 41.516 38.487 -0.115 0.000 1.425 28 N HN 0.810 nan 8.380 nan 0.000 0.478 29 I N 1.930 122.365 120.570 -0.225 0.000 2.145 29 I HA -0.356 3.814 4.170 -0.000 0.000 0.244 29 I C 2.093 178.153 176.117 -0.094 0.000 1.075 29 I CA 1.739 62.943 61.300 -0.159 0.000 1.332 29 I CB 0.050 37.947 38.000 -0.172 0.000 1.033 29 I HN 0.487 nan 8.210 nan 0.000 0.410 30 K N 0.063 120.414 120.400 -0.083 0.000 2.286 30 K HA -0.222 4.098 4.320 -0.000 0.000 0.203 30 K C 1.348 177.892 176.600 -0.094 0.000 1.045 30 K CA 1.475 57.718 56.287 -0.073 0.000 0.935 30 K CB -0.343 32.128 32.500 -0.049 0.000 0.737 30 K HN 0.428 nan 8.250 nan 0.000 0.460 31 D N 0.820 121.176 120.400 -0.074 0.000 2.348 31 D HA 0.007 4.647 4.640 -0.000 0.000 0.216 31 D C 0.992 177.237 176.300 -0.092 0.000 0.970 31 D CA 0.723 54.686 54.000 -0.061 0.000 0.889 31 D CB -0.028 40.760 40.800 -0.022 0.000 0.912 31 D HN 0.393 nan 8.370 nan 0.000 0.524 32 I N -4.001 116.505 120.570 -0.107 0.000 3.145 32 I HA 0.431 4.601 4.170 -0.000 0.000 0.313 32 I C -1.272 174.737 176.117 -0.180 0.000 1.122 32 I CA -1.225 60.016 61.300 -0.098 0.000 0.987 32 I CB 1.729 39.759 38.000 0.051 0.000 1.236 32 I HN -0.381 nan 8.210 nan 0.000 0.453 33 Y N 3.667 124.023 120.300 0.093 0.000 2.385 33 Y HA 0.487 5.037 4.550 -0.000 0.000 0.341 33 Y C 0.090 175.982 175.900 -0.014 0.000 0.965 33 Y CA -0.915 57.204 58.100 0.032 0.000 1.180 33 Y CB 0.877 39.364 38.460 0.044 0.000 1.139 33 Y HN 0.243 nan 8.280 nan 0.000 0.502 34 I N 5.054 125.652 120.570 0.045 0.000 2.352 34 I HA 0.110 4.280 4.170 -0.000 0.000 0.290 34 I C 0.376 176.353 176.117 -0.234 0.000 1.036 34 I CA -0.138 61.111 61.300 -0.086 0.000 1.336 34 I CB 0.168 38.102 38.000 -0.109 0.000 1.407 34 I HN 0.601 nan 8.210 nan 0.000 0.497 35 H N 4.910 123.890 119.070 -0.150 0.000 2.567 35 H HA 0.340 4.896 4.556 -0.000 0.000 0.345 35 H C -1.260 173.880 175.328 -0.312 0.000 1.169 35 H CA -0.350 55.638 56.048 -0.101 0.000 1.227 35 H CB 1.856 31.625 29.762 0.012 0.000 1.607 35 H HN 0.476 nan 8.280 nan 0.000 0.534 36 W N 0.863 122.119 121.300 -0.073 0.000 2.739 36 W HA 0.463 5.123 4.660 -0.000 0.000 0.331 36 W C -1.003 175.461 176.519 -0.091 0.000 1.049 36 W CA -0.484 56.810 57.345 -0.085 0.000 1.234 36 W CB 1.582 30.976 29.460 -0.110 0.000 1.404 36 W HN 0.133 nan 8.180 nan 0.000 0.477 37 V N 3.187 123.275 119.914 0.290 0.000 2.638 37 V HA 0.422 4.542 4.120 -0.000 0.000 0.306 37 V C -0.207 176.041 176.094 0.257 0.000 1.052 37 V CA -1.561 60.906 62.300 0.278 0.000 0.885 37 V CB 1.649 33.703 31.823 0.384 0.000 0.999 37 V HN 0.425 nan 8.190 nan 0.000 0.424 38 K N 2.951 123.397 120.400 0.077 0.000 2.110 38 K HA 0.622 4.942 4.320 -0.000 0.000 0.263 38 K C -0.801 175.788 176.600 -0.020 0.000 0.975 38 K CA -0.563 55.614 56.287 -0.184 0.000 0.895 38 K CB 1.599 33.983 32.500 -0.192 0.000 1.060 38 K HN 0.815 nan 8.250 nan 0.000 0.448 39 Q N 3.566 123.304 119.800 -0.104 0.000 2.269 39 Q HA 0.257 4.597 4.340 -0.000 0.000 0.263 39 Q C -1.422 174.557 176.000 -0.034 0.000 0.983 39 Q CA -0.674 55.154 55.803 0.041 0.000 0.777 39 Q CB 1.374 30.232 28.738 0.201 0.000 1.273 39 Q HN 0.513 nan 8.270 nan 0.000 0.440 40 R N 3.336 123.840 120.500 0.006 0.000 2.500 40 R HA 0.423 4.763 4.340 -0.000 0.000 0.277 40 R C -2.286 174.032 176.300 0.032 0.000 1.026 40 R CA -1.951 54.157 56.100 0.013 0.000 1.058 40 R CB 0.613 30.937 30.300 0.039 0.000 1.078 40 R HN 0.471 nan 8.270 nan 0.000 0.509 41 P HA -0.098 nan 4.420 nan 0.000 0.257 41 P C -0.600 176.728 177.300 0.047 0.000 1.189 41 P CA 0.764 63.889 63.100 0.041 0.000 0.780 41 P CB 0.303 32.032 31.700 0.048 0.000 0.772 42 E N -0.973 119.255 120.200 0.045 0.000 4.005 42 E HA -0.272 4.078 4.350 -0.000 0.000 0.349 42 E C 0.488 177.115 176.600 0.044 0.000 0.635 42 E CA 1.072 57.498 56.400 0.044 0.000 1.238 42 E CB -0.922 28.805 29.700 0.045 0.000 1.698 42 E HN 0.621 nan 8.360 nan 0.000 0.418 43 Q N -0.020 119.809 119.800 0.048 0.000 2.397 43 Q HA 0.433 4.773 4.340 -0.000 0.000 0.193 43 Q C 0.687 176.721 176.000 0.056 0.000 1.083 43 Q CA 0.564 56.399 55.803 0.053 0.000 1.108 43 Q CB 0.873 29.648 28.738 0.061 0.000 1.172 43 Q HN 0.173 nan 8.270 nan 0.000 0.617 44 G N -0.349 108.489 108.800 0.064 0.000 2.568 44 G HA2 0.494 4.454 3.960 -0.000 0.000 0.293 44 G HA3 0.494 4.454 3.960 -0.000 0.000 0.293 44 G C -0.829 174.128 174.900 0.096 0.000 1.347 44 G CA -0.744 44.397 45.100 0.067 0.000 1.039 44 G HN 0.449 nan 8.290 nan 0.000 0.523 45 L N 0.409 121.695 121.223 0.106 0.000 2.331 45 L HA 0.337 4.677 4.340 -0.000 0.000 0.278 45 L C -0.064 176.926 176.870 0.200 0.000 1.106 45 L CA -0.037 54.897 54.840 0.156 0.000 0.824 45 L CB 0.969 43.116 42.059 0.146 0.000 1.142 45 L HN 0.485 nan 8.230 nan 0.000 0.443 46 E N 2.719 123.062 120.200 0.239 0.000 2.185 46 E HA 0.102 4.452 4.350 -0.000 0.000 0.261 46 E C -1.369 175.443 176.600 0.353 0.000 0.879 46 E CA -0.746 55.843 56.400 0.315 0.000 0.756 46 E CB 1.710 31.632 29.700 0.370 0.000 1.152 46 E HN 0.417 nan 8.360 nan 0.000 0.416 47 W N 5.292 126.721 121.300 0.214 0.000 2.264 47 W HA 0.065 4.725 4.660 0.000 0.000 0.331 47 W C -0.029 176.620 176.519 0.216 0.000 1.364 47 W CA 0.283 57.749 57.345 0.201 0.000 1.253 47 W CB 0.379 29.950 29.460 0.185 0.000 1.215 47 W HN 0.641 nan 8.180 nan 0.000 0.561 48 I N 4.575 124.860 120.570 -0.474 0.000 3.172 48 I HA 0.349 4.519 4.170 -0.000 0.000 0.278 48 I C 1.310 176.956 176.117 -0.785 0.000 1.174 48 I CA 0.655 61.622 61.300 -0.556 0.000 1.445 48 I CB -0.258 37.444 38.000 -0.497 0.000 1.175 48 I HN 0.560 nan 8.210 nan 0.000 0.447 49 G N 1.174 109.162 108.800 -1.353 0.000 2.356 49 G HA2 0.493 4.453 3.960 -0.000 0.000 0.294 49 G HA3 0.493 4.453 3.960 -0.000 0.000 0.294 49 G C -1.614 172.859 174.900 -0.711 0.000 1.423 49 G CA -0.776 43.564 45.100 -1.267 0.000 0.806 49 G HN 0.205 nan 8.290 nan 0.000 0.527 50 R N -1.148 119.105 120.500 -0.411 0.000 2.740 50 R HA 0.853 5.193 4.340 -0.000 0.000 0.273 50 R C -1.961 174.237 176.300 -0.170 0.000 0.998 50 R CA -0.886 55.094 56.100 -0.201 0.000 0.900 50 R CB 1.997 32.239 30.300 -0.097 0.000 1.223 50 R HN 1.053 nan 8.270 nan 0.000 0.466 51 L N 1.407 122.576 121.223 -0.090 0.000 2.381 51 L HA 0.556 4.896 4.340 -0.000 0.000 0.268 51 L C -1.509 175.438 176.870 0.127 0.000 0.997 51 L CA -0.421 54.433 54.840 0.023 0.000 0.818 51 L CB 2.294 44.395 42.059 0.071 0.000 1.310 51 L HN 0.819 nan 8.230 nan 0.000 0.416 52 D N 5.033 125.542 120.400 0.181 0.000 2.460 52 D HA 0.386 5.026 4.640 -0.000 0.000 0.232 52 D C -2.054 174.356 176.300 0.184 0.000 1.079 52 D CA -2.070 52.113 54.000 0.305 0.000 0.864 52 D CB 1.956 42.946 40.800 0.317 0.000 1.048 52 D HN 0.351 nan 8.370 nan 0.000 0.523 53 P HA -0.044 nan 4.420 nan 0.000 0.221 53 P C 1.121 178.457 177.300 0.061 0.000 1.150 53 P CA 0.604 63.740 63.100 0.060 0.000 0.800 53 P CB 0.300 32.008 31.700 0.014 0.000 0.787 54 A N 1.446 124.306 122.820 0.068 0.000 1.849 54 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 54 A C 2.033 179.680 177.584 0.105 0.000 1.202 54 A CA 2.217 54.297 52.037 0.071 0.000 0.629 54 A CB -1.390 17.657 19.000 0.078 0.000 0.834 54 A HN 0.199 nan 8.150 nan 0.000 0.447 55 N N -1.428 117.371 118.700 0.165 0.000 2.405 55 N HA 0.166 4.906 4.740 -0.000 0.000 0.175 55 N C 1.198 176.832 175.510 0.207 0.000 1.051 55 N CA 1.164 54.350 53.050 0.226 0.000 0.899 55 N CB 0.021 38.748 38.487 0.401 0.000 1.000 55 N HN 0.865 nan 8.380 nan 0.000 0.451 56 G N 0.261 109.162 108.800 0.169 0.000 2.136 56 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.242 56 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.242 56 G C -0.667 174.273 174.900 0.068 0.000 0.989 56 G CA -0.187 44.963 45.100 0.083 0.000 0.682 56 G HN 0.309 nan 8.290 nan 0.000 0.522 57 Y N 1.529 121.869 120.300 0.067 0.000 2.304 57 Y HA 0.548 5.098 4.550 0.000 0.000 0.328 57 Y C 1.212 177.142 175.900 0.049 0.000 1.123 57 Y CA 0.331 58.470 58.100 0.066 0.000 1.218 57 Y CB 1.507 40.004 38.460 0.061 0.000 1.207 57 Y HN 0.333 nan 8.280 nan 0.000 0.495 58 T N 0.492 115.149 114.554 0.172 0.000 2.908 58 T HA 0.747 5.097 4.350 -0.000 0.000 0.290 58 T C -1.066 173.643 174.700 0.015 0.000 1.034 58 T CA -1.096 61.007 62.100 0.005 0.000 1.010 58 T CB 2.222 71.068 68.868 -0.037 0.000 1.068 58 T HN 0.388 nan 8.240 nan 0.000 0.481 59 K N 1.117 121.403 120.400 -0.191 0.000 2.501 59 K HA 0.645 4.965 4.320 -0.000 0.000 0.252 59 K C -2.182 174.272 176.600 -0.243 0.000 0.934 59 K CA -0.728 55.578 56.287 0.030 0.000 0.797 59 K CB 1.231 33.818 32.500 0.145 0.000 1.270 59 K HN 0.739 nan 8.250 nan 0.000 0.431 60 Y N -0.084 120.318 120.300 0.170 0.000 2.698 60 Y HA 0.382 4.932 4.550 -0.000 0.000 0.332 60 Y C -0.161 175.915 175.900 0.295 0.000 1.119 60 Y CA -0.961 57.166 58.100 0.045 0.000 1.109 60 Y CB 1.191 39.687 38.460 0.060 0.000 1.308 60 Y HN 0.542 nan 8.280 nan 0.000 0.499 61 D N 1.688 122.372 120.400 0.473 0.000 2.312 61 D HA 0.166 4.806 4.640 -0.000 0.000 0.252 61 D C -1.919 174.581 176.300 0.332 0.000 1.150 61 D CA -1.757 52.561 54.000 0.530 0.000 0.870 61 D CB 1.760 42.913 40.800 0.588 0.000 1.153 61 D HN 0.193 nan 8.370 nan 0.000 0.457 62 P HA -0.201 nan 4.420 nan 0.000 0.217 62 P C 1.230 178.562 177.300 0.054 0.000 1.148 62 P CA 1.291 64.471 63.100 0.133 0.000 0.834 62 P CB 0.192 31.954 31.700 0.104 0.000 0.783 63 K N -1.203 119.189 120.400 -0.013 0.000 2.103 63 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 63 K C 1.019 177.406 176.600 -0.356 0.000 1.048 63 K CA 1.429 57.567 56.287 -0.247 0.000 0.930 63 K CB -0.308 31.904 32.500 -0.480 0.000 0.716 63 K HN 0.119 nan 8.250 nan 0.000 0.444 64 F N 0.745 120.741 119.950 0.077 0.000 2.678 64 F HA 0.112 4.639 4.527 -0.000 0.000 0.305 64 F C 1.976 177.743 175.800 -0.054 0.000 1.090 64 F CA -0.207 57.816 58.000 0.038 0.000 1.272 64 F CB 0.164 39.212 39.000 0.080 0.000 1.060 64 F HN 0.109 nan 8.300 nan 0.000 0.576 65 Q N 0.332 120.172 119.800 0.066 0.000 2.112 65 Q HA -0.133 4.207 4.340 -0.000 0.000 0.206 65 Q C 2.140 178.032 176.000 -0.180 0.000 0.987 65 Q CA 2.070 57.776 55.803 -0.162 0.000 0.858 65 Q CB -1.079 27.610 28.738 -0.082 0.000 0.905 65 Q HN 0.319 nan 8.270 nan 0.000 0.420 66 G N 0.380 109.136 108.800 -0.075 0.000 2.920 66 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.208 66 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.208 66 G C 1.226 176.103 174.900 -0.039 0.000 1.159 66 G CA 0.466 45.529 45.100 -0.062 0.000 0.784 66 G HN 0.445 nan 8.290 nan 0.000 0.535 67 K N -0.655 119.738 120.400 -0.013 0.000 2.424 67 K HA 0.555 4.875 4.320 -0.000 0.000 0.198 67 K C 0.906 177.495 176.600 -0.019 0.000 1.190 67 K CA 0.353 56.645 56.287 0.009 0.000 0.935 67 K CB 0.521 33.069 32.500 0.080 0.000 1.087 67 K HN 0.088 nan 8.250 nan 0.000 0.524 68 A N 0.734 123.530 122.820 -0.040 0.000 2.312 68 A HA 0.621 4.941 4.320 -0.000 0.000 0.328 68 A C -0.984 176.510 177.584 -0.150 0.000 1.158 68 A CA -0.447 51.548 52.037 -0.071 0.000 0.821 68 A CB 1.284 20.305 19.000 0.035 0.000 1.170 68 A HN 0.205 nan 8.150 nan 0.000 0.490 69 T N 2.425 116.970 114.554 -0.015 0.000 3.143 69 T HA 0.440 4.790 4.350 -0.000 0.000 0.312 69 T C -0.595 174.150 174.700 0.076 0.000 0.986 69 T CA -0.054 62.070 62.100 0.040 0.000 1.024 69 T CB 0.462 69.307 68.868 -0.038 0.000 1.030 69 T HN 0.489 nan 8.240 nan 0.000 0.448 70 I N 2.174 122.859 120.570 0.190 0.000 2.428 70 I HA 0.658 4.828 4.170 -0.000 0.000 0.296 70 I C 0.430 176.611 176.117 0.106 0.000 0.985 70 I CA -0.488 60.854 61.300 0.070 0.000 1.260 70 I CB 1.749 39.773 38.000 0.041 0.000 1.389 70 I HN 0.461 nan 8.210 nan 0.000 0.484 71 T N 4.323 118.956 114.554 0.132 0.000 2.883 71 T HA 0.603 4.953 4.350 -0.000 0.000 0.301 71 T C -1.370 173.459 174.700 0.216 0.000 1.158 71 T CA -0.457 61.732 62.100 0.148 0.000 1.007 71 T CB 2.636 71.573 68.868 0.114 0.000 1.186 71 T HN 0.390 nan 8.240 nan 0.000 0.499 72 V N 1.121 121.138 119.914 0.172 0.000 3.049 72 V HA 0.751 4.871 4.120 -0.000 0.000 0.309 72 V C -1.799 174.374 176.094 0.133 0.000 1.148 72 V CA -0.758 61.620 62.300 0.129 0.000 0.990 72 V CB 2.468 34.331 31.823 0.066 0.000 1.039 72 V HN 0.980 nan 8.190 nan 0.000 0.430 73 D N 2.210 122.661 120.400 0.085 0.000 2.502 73 D HA 0.273 4.913 4.640 -0.000 0.000 0.301 73 D C 1.296 177.599 176.300 0.006 0.000 1.202 73 D CA 0.426 54.476 54.000 0.083 0.000 0.878 73 D CB 1.004 41.910 40.800 0.176 0.000 1.062 73 D HN 0.770 nan 8.370 nan 0.000 0.499 74 T N -1.282 113.270 114.554 -0.002 0.000 2.836 74 T HA -0.307 4.043 4.350 -0.000 0.000 0.268 74 T C 1.876 176.553 174.700 -0.038 0.000 1.080 74 T CA 1.739 63.821 62.100 -0.030 0.000 1.128 74 T CB -0.445 68.413 68.868 -0.017 0.000 0.839 74 T HN 0.278 nan 8.240 nan 0.000 0.507 75 S N 2.045 117.733 115.700 -0.020 0.000 2.387 75 S HA -0.037 4.433 4.470 -0.000 0.000 0.226 75 S C 2.068 176.645 174.600 -0.037 0.000 1.026 75 S CA 0.757 58.942 58.200 -0.025 0.000 0.972 75 S CB -0.617 62.577 63.200 -0.012 0.000 0.814 75 S HN 0.768 nan 8.310 nan 0.000 0.477 76 S N 0.821 116.501 115.700 -0.033 0.000 2.582 76 S HA 0.311 4.781 4.470 -0.000 0.000 0.234 76 S C 0.197 174.737 174.600 -0.101 0.000 0.961 76 S CA -0.293 57.876 58.200 -0.052 0.000 0.953 76 S CB -1.162 62.026 63.200 -0.019 0.000 0.800 76 S HN 0.586 nan 8.310 nan 0.000 0.471 77 N N 0.520 119.151 118.700 -0.116 0.000 2.727 77 N HA -0.132 4.608 4.740 -0.000 0.000 0.249 77 N C -1.068 174.316 175.510 -0.211 0.000 1.048 77 N CA 0.948 53.895 53.050 -0.173 0.000 0.714 77 N CB -1.180 37.177 38.487 -0.216 0.000 0.959 77 N HN 0.414 nan 8.380 nan 0.000 0.544 78 T N -0.023 114.407 114.554 -0.207 0.000 2.848 78 T HA 0.694 5.044 4.350 -0.000 0.000 0.285 78 T C -0.104 174.370 174.700 -0.376 0.000 0.995 78 T CA -0.230 61.674 62.100 -0.326 0.000 0.970 78 T CB 1.737 70.368 68.868 -0.394 0.000 0.976 78 T HN 0.308 nan 8.240 nan 0.000 0.441 79 A N 2.930 125.566 122.820 -0.307 0.000 2.281 79 A HA 0.910 5.230 4.320 -0.000 0.000 0.329 79 A C -1.600 175.881 177.584 -0.172 0.000 1.122 79 A CA -0.520 51.454 52.037 -0.105 0.000 0.850 79 A CB 0.735 19.798 19.000 0.105 0.000 1.207 79 A HN 0.804 nan 8.150 nan 0.000 0.495 80 Y N -1.096 119.318 120.300 0.191 0.000 2.524 80 Y HA 0.585 5.135 4.550 -0.000 0.000 0.347 80 Y C -0.712 175.029 175.900 -0.264 0.000 1.005 80 Y CA -0.692 57.426 58.100 0.030 0.000 1.025 80 Y CB 2.192 40.644 38.460 -0.013 0.000 1.275 80 Y HN 0.565 nan 8.280 nan 0.000 0.460 81 L N 2.906 123.882 121.223 -0.411 0.000 2.349 81 L HA 0.476 4.816 4.340 -0.000 0.000 0.278 81 L C -1.292 175.381 176.870 -0.328 0.000 0.996 81 L CA -0.505 53.912 54.840 -0.706 0.000 0.825 81 L CB 0.904 42.147 42.059 -1.360 0.000 1.243 81 L HN 0.778 nan 8.230 nan 0.000 0.412 82 H N 5.012 123.899 119.070 -0.305 0.000 2.595 82 H HA 0.639 5.195 4.556 -0.000 0.000 0.313 82 H C -1.588 173.605 175.328 -0.226 0.000 1.023 82 H CA -0.484 55.429 56.048 -0.224 0.000 1.218 82 H CB 0.880 30.541 29.762 -0.168 0.000 1.403 82 H HN 0.617 nan 8.280 nan 0.000 0.477 83 L N 4.678 125.583 121.223 -0.530 0.000 2.317 83 L HA 0.502 4.842 4.340 -0.000 0.000 0.281 83 L C -0.158 176.423 176.870 -0.481 0.000 1.024 83 L CA -0.697 53.905 54.840 -0.396 0.000 0.810 83 L CB 1.776 43.613 42.059 -0.370 0.000 1.240 83 L HN 0.773 nan 8.230 nan 0.000 0.427 84 S N 0.178 115.713 115.700 -0.274 0.000 2.667 84 S HA 0.499 4.969 4.470 -0.000 0.000 0.292 84 S C 0.034 174.575 174.600 -0.099 0.000 1.126 84 S CA -0.539 57.527 58.200 -0.223 0.000 0.881 84 S CB 1.765 64.888 63.200 -0.128 0.000 1.132 84 S HN 0.604 nan 8.310 nan 0.000 0.492 85 S N 0.371 116.027 115.700 -0.073 0.000 3.628 85 S HA -0.108 4.362 4.470 -0.000 0.000 0.373 85 S C 0.125 174.710 174.600 -0.025 0.000 0.968 85 S CA 0.036 58.215 58.200 -0.035 0.000 1.215 85 S CB -1.818 61.371 63.200 -0.018 0.000 0.912 85 S HN 0.598 nan 8.310 nan 0.000 0.495 86 L N 1.243 122.444 121.223 -0.036 0.000 2.483 86 L HA 0.225 4.565 4.340 -0.000 0.000 0.276 86 L C 1.134 178.010 176.870 0.009 0.000 1.213 86 L CA 0.703 55.534 54.840 -0.015 0.000 0.843 86 L CB 0.798 42.835 42.059 -0.037 0.000 1.107 86 L HN 0.383 nan 8.230 nan 0.000 0.487 87 T N -0.297 114.275 114.554 0.030 0.000 2.831 87 T HA 0.187 4.537 4.350 -0.000 0.000 0.287 87 T C 0.897 175.633 174.700 0.059 0.000 1.070 87 T CA 0.019 62.144 62.100 0.042 0.000 1.010 87 T CB 1.882 70.777 68.868 0.046 0.000 1.264 87 T HN 0.772 nan 8.240 nan 0.000 0.532 88 S N 0.333 116.069 115.700 0.060 0.000 2.387 88 S HA -0.052 4.418 4.470 -0.000 0.000 0.226 88 S C 1.389 176.038 174.600 0.081 0.000 1.026 88 S CA 1.204 59.447 58.200 0.071 0.000 0.972 88 S CB -0.433 62.804 63.200 0.062 0.000 0.814 88 S HN 0.678 nan 8.310 nan 0.000 0.477 89 E N 1.473 121.722 120.200 0.080 0.000 2.418 89 E HA -0.001 4.349 4.350 -0.000 0.000 0.197 89 E C 0.520 177.196 176.600 0.126 0.000 1.026 89 E CA 0.809 57.266 56.400 0.094 0.000 0.862 89 E CB -0.076 29.677 29.700 0.087 0.000 0.799 89 E HN 0.589 nan 8.360 nan 0.000 0.518 90 D N 0.024 120.501 120.400 0.129 0.000 2.319 90 D HA -0.003 4.637 4.640 -0.000 0.000 0.230 90 D C -0.244 176.169 176.300 0.188 0.000 1.094 90 D CA 0.346 54.453 54.000 0.178 0.000 0.856 90 D CB 0.311 41.197 40.800 0.143 0.000 0.915 90 D HN -0.064 nan 8.370 nan 0.000 0.517 91 T N 1.237 115.870 114.554 0.132 0.000 2.728 91 T HA 0.596 4.946 4.350 -0.000 0.000 0.296 91 T C 0.014 174.753 174.700 0.065 0.000 0.940 91 T CA -0.251 61.915 62.100 0.110 0.000 1.013 91 T CB 1.125 70.049 68.868 0.092 0.000 0.912 91 T HN 0.169 nan 8.240 nan 0.000 0.484 92 A N 3.126 125.967 122.820 0.036 0.000 2.490 92 A HA 0.624 4.944 4.320 -0.000 0.000 0.292 92 A C -1.356 176.127 177.584 -0.170 0.000 1.047 92 A CA -0.679 51.286 52.037 -0.120 0.000 0.632 92 A CB 0.710 19.503 19.000 -0.345 0.000 1.323 92 A HN 0.521 nan 8.150 nan 0.000 0.448 93 V N 1.385 121.147 119.914 -0.254 0.000 2.406 93 V HA 0.387 4.507 4.120 -0.000 0.000 0.272 93 V C -1.207 174.563 176.094 -0.539 0.000 1.043 93 V CA 0.076 62.193 62.300 -0.305 0.000 0.915 93 V CB 0.401 32.033 31.823 -0.318 0.000 0.988 93 V HN 0.619 nan 8.190 nan 0.000 0.466 94 Y N 5.655 125.831 120.300 -0.208 0.000 2.367 94 Y HA 0.525 5.075 4.550 -0.000 0.000 0.342 94 Y C -0.015 175.871 175.900 -0.023 0.000 0.979 94 Y CA -0.476 57.598 58.100 -0.043 0.000 1.161 94 Y CB 0.495 39.014 38.460 0.097 0.000 1.155 94 Y HN 0.541 nan 8.280 nan 0.000 0.503 95 Y N 1.651 122.140 120.300 0.314 0.000 2.519 95 Y HA 0.607 5.157 4.550 0.000 0.000 0.324 95 Y C 0.336 176.219 175.900 -0.029 0.000 1.214 95 Y CA -1.610 56.623 58.100 0.222 0.000 1.260 95 Y CB 1.082 39.769 38.460 0.378 0.000 1.311 95 Y HN 0.644 nan 8.280 nan 0.000 0.505 96 c N 0.720 119.215 118.600 -0.176 0.000 2.547 96 c HA 0.854 5.424 4.570 -0.000 0.000 0.313 96 c C -1.292 172.473 174.090 -0.542 0.000 1.191 96 c CA -0.484 55.384 56.329 -0.769 0.000 1.474 96 c CB 1.067 42.801 42.510 -1.293 0.000 2.081 96 c HN 0.984 nan 8.230 nan 0.000 0.476 97 D N 1.468 121.502 120.400 -0.610 0.000 2.599 97 D HA 0.654 5.294 4.640 -0.000 0.000 0.252 97 D C -0.895 175.251 176.300 -0.258 0.000 1.232 97 D CA -0.047 53.584 54.000 -0.614 0.000 0.819 97 D CB 1.903 41.781 40.800 -1.536 0.000 1.401 97 D HN 1.383 nan 8.370 nan 0.000 0.429 98 G N 0.170 108.921 108.800 -0.081 0.000 2.755 98 G HA2 0.387 4.346 3.960 -0.000 0.000 0.297 98 G HA3 0.387 4.346 3.960 -0.000 0.000 0.297 98 G C -2.148 172.890 174.900 0.229 0.000 1.441 98 G CA -0.746 44.438 45.100 0.139 0.000 0.964 98 G HN 0.377 nan 8.290 nan 0.000 0.540 99 Y N 1.930 122.328 120.300 0.164 0.000 2.359 99 Y HA 0.574 5.124 4.550 -0.000 0.000 0.330 99 Y C -0.998 175.051 175.900 0.249 0.000 1.143 99 Y CA -0.538 57.662 58.100 0.166 0.000 1.318 99 Y CB 1.031 39.576 38.460 0.142 0.000 1.234 99 Y HN 0.488 nan 8.280 nan 0.000 0.522 100 Y N 5.253 125.221 120.300 -0.554 0.000 2.402 100 Y HA 0.275 4.825 4.550 -0.000 0.000 0.325 100 Y C 1.003 176.581 175.900 -0.537 0.000 1.009 100 Y CA -1.139 56.718 58.100 -0.406 0.000 1.278 100 Y CB 1.060 39.328 38.460 -0.320 0.000 1.105 100 Y HN 0.789 nan 8.280 nan 0.000 0.476 101 S N 3.718 119.142 115.700 -0.460 0.000 2.407 101 S HA -0.346 4.124 4.470 -0.000 0.000 0.244 101 S C 1.557 175.950 174.600 -0.346 0.000 1.077 101 S CA 2.477 60.501 58.200 -0.294 0.000 1.159 101 S CB -0.662 62.530 63.200 -0.013 0.000 1.045 101 S HN 0.846 nan 8.310 nan 0.000 0.438 102 Y N 0.189 120.080 120.300 -0.682 0.000 2.181 102 Y HA -0.245 4.305 4.550 -0.000 0.000 0.284 102 Y C 1.767 177.218 175.900 -0.747 0.000 1.179 102 Y CA 1.784 59.427 58.100 -0.762 0.000 1.179 102 Y CB -0.287 37.533 38.460 -1.067 0.000 0.973 102 Y HN 0.395 nan 8.280 nan 0.000 0.519 103 Y N -0.802 119.201 120.300 -0.496 0.000 2.449 103 Y HA 0.157 4.707 4.550 0.000 0.000 0.254 103 Y C 0.603 176.350 175.900 -0.255 0.000 1.140 103 Y CA 0.262 58.196 58.100 -0.276 0.000 1.272 103 Y CB 0.116 38.532 38.460 -0.074 0.000 1.114 103 Y HN -0.018 nan 8.280 nan 0.000 0.525 104 D N 0.939 121.192 120.400 -0.245 0.000 2.812 104 D HA -0.239 4.401 4.640 -0.000 0.000 0.237 104 D C -0.593 175.656 176.300 -0.085 0.000 1.162 104 D CA 0.887 54.803 54.000 -0.140 0.000 0.740 104 D CB -0.870 39.941 40.800 0.018 0.000 1.000 104 D HN 0.331 nan 8.370 nan 0.000 0.416 105 M N 1.184 120.582 119.600 -0.337 0.000 2.307 105 M HA 0.283 4.763 4.480 -0.000 0.000 0.279 105 M C -1.979 174.099 176.300 -0.370 0.000 1.080 105 M CA -0.750 54.382 55.300 -0.280 0.000 0.964 105 M CB 1.796 34.190 32.600 -0.342 0.000 1.825 105 M HN -0.100 nan 8.290 nan 0.000 0.489 106 D N 3.710 124.048 120.400 -0.103 0.000 2.352 106 D HA 0.208 4.848 4.640 -0.000 0.000 0.245 106 D C -1.491 174.743 176.300 -0.110 0.000 1.224 106 D CA 0.489 54.520 54.000 0.052 0.000 0.879 106 D CB 0.133 41.082 40.800 0.249 0.000 1.057 106 D HN 0.511 nan 8.370 nan 0.000 0.491 107 Y N 2.346 122.712 120.300 0.110 0.000 2.336 107 Y HA 0.297 4.847 4.550 -0.000 0.000 0.335 107 Y C 0.031 175.982 175.900 0.084 0.000 1.046 107 Y CA -0.489 57.691 58.100 0.134 0.000 1.198 107 Y CB 0.683 39.212 38.460 0.116 0.000 1.182 107 Y HN 0.281 nan 8.280 nan 0.000 0.502 108 W N 1.715 123.081 121.300 0.111 0.000 2.551 108 W HA 0.622 5.282 4.660 -0.000 0.000 0.330 108 W C 0.455 177.034 176.519 0.100 0.000 1.063 108 W CA -1.042 56.341 57.345 0.065 0.000 1.222 108 W CB 1.383 30.824 29.460 -0.032 0.000 1.349 108 W HN 0.669 nan 8.180 nan 0.000 0.536 109 G N 2.466 111.432 108.800 0.276 0.000 2.616 109 G HA2 0.301 4.261 3.960 -0.000 0.000 0.268 109 G HA3 0.301 4.261 3.960 -0.000 0.000 0.268 109 G C -1.680 173.434 174.900 0.356 0.000 1.213 109 G CA -0.986 44.247 45.100 0.222 0.000 0.926 109 G HN 0.343 nan 8.290 nan 0.000 0.523 110 P HA 0.124 nan 4.420 nan 0.000 0.242 110 P C 0.933 178.360 177.300 0.211 0.000 1.197 110 P CA 1.056 64.289 63.100 0.222 0.000 0.765 110 P CB -0.075 31.695 31.700 0.116 0.000 0.936 111 G N -0.547 108.349 108.800 0.160 0.000 2.755 111 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.686 111 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.686 111 G C -0.818 174.047 174.900 -0.058 0.000 1.427 111 G CA -0.672 44.314 45.100 -0.190 0.000 0.873 111 G HN 0.163 nan 8.290 nan 0.000 0.580 112 T N 1.122 115.658 114.554 -0.030 0.000 2.864 112 T HA 0.569 4.919 4.350 -0.000 0.000 0.299 112 T C 0.217 174.944 174.700 0.045 0.000 1.011 112 T CA 0.191 62.308 62.100 0.028 0.000 0.975 112 T CB 1.549 70.467 68.868 0.083 0.000 0.962 112 T HN 0.976 nan 8.240 nan 0.000 0.448 113 S N 2.893 118.588 115.700 -0.008 0.000 2.474 113 S HA 0.467 4.937 4.470 -0.000 0.000 0.276 113 S C -0.041 174.573 174.600 0.025 0.000 1.227 113 S CA -0.498 57.698 58.200 -0.007 0.000 1.050 113 S CB 0.120 63.284 63.200 -0.060 0.000 0.939 113 S HN 0.498 nan 8.310 nan 0.000 0.490 114 V N 5.772 125.745 119.914 0.097 0.000 2.384 114 V HA 0.428 4.548 4.120 -0.000 0.000 0.287 114 V C 0.073 176.203 176.094 0.059 0.000 1.020 114 V CA -0.491 61.851 62.300 0.070 0.000 0.850 114 V CB 1.920 33.795 31.823 0.087 0.000 0.987 114 V HN 0.894 nan 8.190 nan 0.000 0.436 115 T N 4.766 119.333 114.554 0.021 0.000 2.770 115 T HA 0.478 4.828 4.350 -0.000 0.000 0.283 115 T C -0.349 174.391 174.700 0.067 0.000 0.988 115 T CA -0.337 61.784 62.100 0.036 0.000 0.957 115 T CB 1.514 70.368 68.868 -0.023 0.000 0.930 115 T HN 0.304 nan 8.240 nan 0.000 0.443 116 V N 3.619 123.586 119.914 0.088 0.000 2.350 116 V HA 0.751 4.871 4.120 -0.000 0.000 0.276 116 V C 0.166 176.331 176.094 0.118 0.000 1.028 116 V CA -0.195 62.155 62.300 0.084 0.000 0.860 116 V CB 0.927 32.791 31.823 0.068 0.000 0.990 116 V HN 0.964 nan 8.190 nan 0.000 0.453 117 S N 3.033 118.809 115.700 0.126 0.000 2.578 117 S HA 0.329 4.799 4.470 -0.000 0.000 0.272 117 S C 0.494 175.161 174.600 0.111 0.000 1.145 117 S CA 0.125 58.413 58.200 0.146 0.000 0.835 117 S CB 1.912 65.282 63.200 0.284 0.000 1.104 117 S HN 0.887 nan 8.310 nan 0.000 0.458 118 S N 1.555 117.297 115.700 0.069 0.000 2.556 118 S HA 0.562 5.032 4.470 -0.000 0.000 0.216 118 S C 0.945 175.566 174.600 0.034 0.000 0.970 118 S CA 0.245 58.472 58.200 0.045 0.000 0.912 118 S CB -0.116 63.097 63.200 0.021 0.000 0.790 118 S HN 1.196 nan 8.310 nan 0.000 0.504 119 A N 2.267 125.103 122.820 0.027 0.000 2.364 119 A HA 0.445 4.765 4.320 -0.000 0.000 0.258 119 A C 0.499 178.117 177.584 0.057 0.000 1.131 119 A CA -0.132 51.875 52.037 -0.050 0.000 0.800 119 A CB 0.266 19.070 19.000 -0.325 0.000 1.086 119 A HN 0.356 nan 8.150 nan 0.000 0.508 120 K N -0.289 120.135 120.400 0.041 0.000 2.139 120 K HA 0.430 4.750 4.320 -0.000 0.000 0.243 120 K C -0.037 176.705 176.600 0.237 0.000 0.983 120 K CA -0.276 56.079 56.287 0.113 0.000 0.890 120 K CB 1.538 34.078 32.500 0.067 0.000 1.090 120 K HN 0.798 nan 8.250 nan 0.000 0.445 121 T N -0.529 114.163 114.554 0.229 0.000 2.817 121 T HA 0.231 4.581 4.350 -0.000 0.000 0.293 121 T C -0.233 174.615 174.700 0.248 0.000 0.964 121 T CA -0.287 61.994 62.100 0.301 0.000 1.085 121 T CB 0.407 69.406 68.868 0.220 0.000 0.921 121 T HN 0.630 nan 8.240 nan 0.000 0.502 122 T N 2.062 116.786 114.554 0.282 0.000 2.879 122 T HA 0.709 5.059 4.350 -0.000 0.000 0.290 122 T C -0.076 174.689 174.700 0.109 0.000 0.993 122 T CA -0.595 61.604 62.100 0.166 0.000 0.975 122 T CB 1.150 70.100 68.868 0.138 0.000 0.981 122 T HN 1.022 nan 8.240 nan 0.000 0.439 123 A N 5.539 128.391 122.820 0.053 0.000 2.351 123 A HA 0.755 5.075 4.320 -0.000 0.000 0.257 123 A C -2.060 175.475 177.584 -0.082 0.000 1.087 123 A CA -1.385 50.616 52.037 -0.060 0.000 0.798 123 A CB -0.367 18.651 19.000 0.029 0.000 1.033 123 A HN 0.795 nan 8.150 nan 0.000 0.488 124 P HA 0.289 nan 4.420 nan 0.000 0.274 124 P C -0.644 176.595 177.300 -0.102 0.000 1.256 124 P CA -0.261 62.795 63.100 -0.074 0.000 0.795 124 P CB 0.719 32.324 31.700 -0.158 0.000 1.038 125 S N -0.343 115.276 115.700 -0.136 0.000 2.472 125 S HA 0.473 4.943 4.470 -0.000 0.000 0.303 125 S C -0.218 174.064 174.600 -0.529 0.000 1.099 125 S CA -0.681 57.332 58.200 -0.312 0.000 1.077 125 S CB 1.183 64.201 63.200 -0.303 0.000 1.031 125 S HN 0.187 nan 8.310 nan 0.000 0.487 126 V N 3.474 123.063 119.914 -0.541 0.000 2.513 126 V HA 0.534 4.654 4.120 -0.000 0.000 0.299 126 V C -1.486 174.283 176.094 -0.542 0.000 1.035 126 V CA -0.599 61.437 62.300 -0.440 0.000 0.889 126 V CB 1.098 32.782 31.823 -0.231 0.000 0.988 126 V HN 0.845 nan 8.190 nan 0.000 0.440 127 Y N 4.709 125.024 120.300 0.026 0.000 2.406 127 Y HA 0.509 5.059 4.550 -0.000 0.000 0.340 127 Y C -2.333 173.596 175.900 0.048 0.000 0.975 127 Y CA -3.090 55.031 58.100 0.036 0.000 1.056 127 Y CB 2.019 40.503 38.460 0.040 0.000 1.210 127 Y HN 0.420 nan 8.280 nan 0.000 0.448 128 P HA 0.165 nan 4.420 nan 0.000 0.276 128 P C -0.683 176.715 177.300 0.163 0.000 1.235 128 P CA 0.073 63.274 63.100 0.169 0.000 0.772 128 P CB 1.251 33.045 31.700 0.157 0.000 0.871 129 L N 2.954 124.262 121.223 0.142 0.000 2.360 129 L HA 0.418 4.758 4.340 -0.000 0.000 0.265 129 L C 0.901 177.792 176.870 0.034 0.000 1.066 129 L CA -0.689 54.208 54.840 0.096 0.000 0.929 129 L CB 0.693 42.814 42.059 0.104 0.000 1.306 129 L HN 0.384 nan 8.230 nan 0.000 0.434 130 A N 4.929 127.773 122.820 0.041 0.000 2.304 130 A HA 0.699 5.019 4.320 -0.000 0.000 0.271 130 A C -2.066 175.514 177.584 -0.007 0.000 1.091 130 A CA -1.110 50.922 52.037 -0.008 0.000 0.812 130 A CB 0.010 19.092 19.000 0.136 0.000 1.056 130 A HN 0.359 nan 8.150 nan 0.000 0.489 131 P HA 0.147 nan 4.420 nan 0.000 0.272 131 P C -0.164 177.163 177.300 0.045 0.000 1.254 131 P CA -0.181 62.913 63.100 -0.010 0.000 0.795 131 P CB 0.390 32.079 31.700 -0.018 0.000 1.022 132 V N 0.966 120.903 119.914 0.038 0.000 2.465 132 V HA 0.162 4.282 4.120 -0.000 0.000 0.279 132 V C 0.459 176.587 176.094 0.057 0.000 1.045 132 V CA -0.535 61.790 62.300 0.043 0.000 0.938 132 V CB -0.180 31.658 31.823 0.026 0.000 0.986 132 V HN 0.826 nan 8.190 nan 0.000 0.467 140 S N 0.969 116.681 115.700 0.021 0.000 2.540 140 S HA 0.840 5.310 4.470 -0.000 0.000 0.275 140 S C -1.342 173.265 174.600 0.012 0.000 1.123 140 S CA -0.492 57.715 58.200 0.012 0.000 0.907 140 S CB 2.017 65.215 63.200 -0.003 0.000 1.081 140 S HN 0.719 nan 8.310 nan 0.000 0.476 141 V N 2.312 122.225 119.914 -0.002 0.000 2.569 141 V HA 0.682 4.802 4.120 -0.000 0.000 0.301 141 V C -0.017 176.005 176.094 -0.120 0.000 1.044 141 V CA -0.323 61.961 62.300 -0.026 0.000 0.874 141 V CB 1.866 33.722 31.823 0.055 0.000 1.002 141 V HN 1.124 nan 8.190 nan 0.000 0.424 142 T N 5.421 119.897 114.554 -0.129 0.000 2.794 142 T HA 0.810 5.160 4.350 -0.000 0.000 0.280 142 T C -0.588 173.978 174.700 -0.223 0.000 0.987 142 T CA -0.282 61.713 62.100 -0.175 0.000 0.993 142 T CB 0.827 69.642 68.868 -0.088 0.000 0.939 142 T HN 0.280 nan 8.240 nan 0.000 0.449 143 L N 3.279 124.312 121.223 -0.317 0.000 2.421 143 L HA 1.012 5.352 4.340 -0.000 0.000 0.267 143 L C 1.000 177.794 176.870 -0.127 0.000 1.036 143 L CA -0.633 54.032 54.840 -0.293 0.000 0.829 143 L CB 1.337 43.104 42.059 -0.486 0.000 1.437 143 L HN 1.038 nan 8.230 nan 0.000 0.488 144 G N -1.766 107.082 108.800 0.080 0.000 2.523 144 G HA2 0.517 4.477 3.960 -0.000 0.000 0.291 144 G HA3 0.517 4.477 3.960 -0.000 0.000 0.291 144 G C -2.329 172.817 174.900 0.410 0.000 1.450 144 G CA -0.411 44.874 45.100 0.308 0.000 0.790 144 G HN 0.639 nan 8.290 nan 0.000 0.496 145 c N -0.224 118.604 118.600 0.381 0.000 2.626 145 c HA 0.842 5.412 4.570 -0.000 0.000 0.310 145 c C -0.629 173.557 174.090 0.159 0.000 1.191 145 c CA -0.593 55.847 56.329 0.186 0.000 1.517 145 c CB 0.926 43.415 42.510 -0.035 0.000 2.102 145 c HN 0.891 nan 8.230 nan 0.000 0.479 146 L N 4.868 126.173 121.223 0.137 0.000 2.356 146 L HA 0.813 5.153 4.340 -0.000 0.000 0.277 146 L C -0.988 175.922 176.870 0.067 0.000 0.996 146 L CA -0.051 54.877 54.840 0.147 0.000 0.822 146 L CB 1.663 43.843 42.059 0.202 0.000 1.256 146 L HN 0.479 nan 8.230 nan 0.000 0.413 147 V N 4.810 124.778 119.914 0.090 0.000 2.357 147 V HA 0.536 4.656 4.120 -0.000 0.000 0.284 147 V C -0.293 175.907 176.094 0.177 0.000 1.018 147 V CA -0.611 61.725 62.300 0.061 0.000 0.841 147 V CB 1.109 32.959 31.823 0.045 0.000 0.991 147 V HN 0.780 nan 8.190 nan 0.000 0.437 148 K N 3.372 123.839 120.400 0.112 0.000 2.427 148 K HA 0.669 4.989 4.320 -0.000 0.000 0.252 148 K C 0.304 176.978 176.600 0.123 0.000 0.931 148 K CA 0.125 56.499 56.287 0.144 0.000 0.793 148 K CB 1.830 34.424 32.500 0.155 0.000 1.211 148 K HN 1.063 nan 8.250 nan 0.000 0.426 149 G N 3.598 112.440 108.800 0.069 0.000 2.368 149 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.290 149 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.290 149 G C -1.038 173.916 174.900 0.090 0.000 1.098 149 G CA 0.668 45.792 45.100 0.039 0.000 1.073 149 G HN 0.673 nan 8.290 nan 0.000 0.511 150 Y N -1.556 118.787 120.300 0.070 0.000 2.602 150 Y HA 0.900 5.450 4.550 -0.000 0.000 0.342 150 Y C -0.721 175.328 175.900 0.249 0.000 1.029 150 Y CA -3.378 54.720 58.100 -0.003 0.000 1.080 150 Y CB 1.645 39.935 38.460 -0.283 0.000 1.284 150 Y HN 0.637 nan 8.280 nan 0.000 0.485 151 F N 3.103 123.222 119.950 0.280 0.000 2.652 151 F HA 0.584 5.111 4.527 0.000 0.000 0.320 151 F C -3.099 172.960 175.800 0.431 0.000 1.115 151 F CA -1.688 56.523 58.000 0.353 0.000 1.053 151 F CB 2.152 41.263 39.000 0.186 0.000 1.297 151 F HN 0.477 nan 8.300 nan 0.000 0.471 152 P HA 0.311 nan 4.420 nan 0.000 0.310 152 P C -0.936 176.283 177.300 -0.134 0.000 1.309 152 P CA -0.252 62.389 63.100 -0.765 0.000 0.769 152 P CB 1.325 32.566 31.700 -0.765 0.000 1.327 153 E N -0.066 119.939 120.200 -0.326 0.000 2.376 153 E HA 0.298 4.648 4.350 -0.000 0.000 0.254 153 E C -1.818 174.703 176.600 -0.133 0.000 1.213 153 E CA -1.162 55.131 56.400 -0.178 0.000 0.945 153 E CB -0.302 29.163 29.700 -0.391 0.000 1.057 153 E HN 0.429 nan 8.360 nan 0.000 0.479 154 P HA 0.277 nan 4.420 nan 0.000 0.304 154 P C -0.780 176.461 177.300 -0.097 0.000 1.310 154 P CA -0.534 62.515 63.100 -0.084 0.000 0.796 154 P CB 0.984 32.633 31.700 -0.085 0.000 1.297 155 V N -4.218 115.609 119.914 -0.144 0.000 2.914 155 V HA 0.748 4.868 4.120 -0.000 0.000 0.314 155 V C -0.752 175.262 176.094 -0.134 0.000 1.084 155 V CA -0.469 61.707 62.300 -0.207 0.000 0.963 155 V CB 1.600 33.176 31.823 -0.411 0.000 1.025 155 V HN 0.460 nan 8.190 nan 0.000 0.432 156 T N 5.384 119.861 114.554 -0.129 0.000 2.770 156 T HA 0.642 4.992 4.350 -0.000 0.000 0.283 156 T C -0.684 173.940 174.700 -0.127 0.000 0.988 156 T CA -0.087 61.952 62.100 -0.101 0.000 0.957 156 T CB 0.925 69.745 68.868 -0.080 0.000 0.930 156 T HN 0.851 nan 8.240 nan 0.000 0.443 157 L N 4.552 125.695 121.223 -0.134 0.000 2.362 157 L HA 0.824 5.164 4.340 -0.000 0.000 0.275 157 L C -0.095 176.651 176.870 -0.207 0.000 0.998 157 L CA -0.135 54.582 54.840 -0.205 0.000 0.820 157 L CB 1.588 43.527 42.059 -0.199 0.000 1.270 157 L HN 0.818 nan 8.230 nan 0.000 0.415 158 T N -0.610 113.771 114.554 -0.287 0.000 2.816 158 T HA 0.571 4.921 4.350 -0.000 0.000 0.299 158 T C -1.539 172.956 174.700 -0.341 0.000 1.230 158 T CA -0.676 61.311 62.100 -0.188 0.000 1.007 158 T CB 1.041 69.873 68.868 -0.060 0.000 1.289 158 T HN 0.502 nan 8.240 nan 0.000 0.508 159 W N 0.785 122.078 121.300 -0.012 0.000 2.587 159 W HA 0.610 5.270 4.660 -0.000 0.000 0.324 159 W C 0.272 176.792 176.519 0.001 0.000 1.040 159 W CA -0.336 57.005 57.345 -0.005 0.000 1.222 159 W CB 1.020 30.473 29.460 -0.012 0.000 1.381 159 W HN 0.858 nan 8.180 nan 0.000 0.483 160 N N 1.550 120.384 118.700 0.224 0.000 2.721 160 N HA -0.249 4.491 4.740 -0.000 0.000 0.249 160 N C 0.361 175.928 175.510 0.095 0.000 1.072 160 N CA 1.627 54.765 53.050 0.147 0.000 0.710 160 N CB -1.515 37.069 38.487 0.161 0.000 0.993 160 N HN 0.547 nan 8.380 nan 0.000 0.547 161 S N -3.597 112.140 115.700 0.063 0.000 3.477 161 S HA -0.166 4.304 4.470 -0.000 0.000 0.357 161 S C 1.446 176.067 174.600 0.035 0.000 1.083 161 S CA 1.890 60.106 58.200 0.027 0.000 1.042 161 S CB -1.612 61.599 63.200 0.018 0.000 0.911 161 S HN 1.541 nan 8.310 nan 0.000 0.490 162 G N -1.022 107.815 108.800 0.061 0.000 2.545 162 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.195 162 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.195 162 G C 0.868 175.804 174.900 0.059 0.000 1.009 162 G CA 0.474 45.606 45.100 0.053 0.000 0.703 162 G HN 0.822 nan 8.290 nan 0.000 0.479 163 S N 0.411 116.150 115.700 0.065 0.000 2.398 163 S HA -0.005 4.465 4.470 -0.000 0.000 0.220 163 S C 1.087 175.718 174.600 0.052 0.000 1.038 163 S CA 1.289 59.522 58.200 0.054 0.000 1.080 163 S CB -0.349 62.887 63.200 0.060 0.000 1.039 163 S HN 1.067 nan 8.310 nan 0.000 0.419 164 L N 2.550 123.818 121.223 0.074 0.000 2.530 164 L HA 0.272 4.612 4.340 -0.000 0.000 0.273 164 L C 0.640 177.543 176.870 0.056 0.000 1.141 164 L CA 0.419 55.287 54.840 0.047 0.000 0.905 164 L CB 0.216 42.318 42.059 0.072 0.000 1.202 164 L HN 0.373 nan 8.230 nan 0.000 0.473 165 S N 0.824 116.529 115.700 0.007 0.000 2.700 165 S HA 0.233 4.703 4.470 -0.000 0.000 0.272 165 S C 0.506 175.074 174.600 -0.053 0.000 1.052 165 S CA -0.219 57.985 58.200 0.007 0.000 1.317 165 S CB -0.171 63.039 63.200 0.017 0.000 1.212 165 S HN 0.501 nan 8.310 nan 0.000 0.675 166 S N 1.692 117.349 115.700 -0.071 0.000 2.475 166 S HA 0.597 5.067 4.470 -0.000 0.000 0.281 166 S C 0.840 175.350 174.600 -0.150 0.000 1.198 166 S CA 0.499 58.642 58.200 -0.096 0.000 1.063 166 S CB 0.715 63.874 63.200 -0.068 0.000 0.972 166 S HN 1.520 nan 8.310 nan 0.000 0.486 167 G N 2.631 111.314 108.800 -0.195 0.000 2.333 167 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.296 167 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.296 167 G C -0.273 174.428 174.900 -0.331 0.000 1.059 167 G CA 0.024 44.960 45.100 -0.273 0.000 1.050 167 G HN 0.685 nan 8.290 nan 0.000 0.508 168 V N 2.378 122.081 119.914 -0.352 0.000 2.628 168 V HA 0.708 4.828 4.120 -0.000 0.000 0.306 168 V C 0.015 175.935 176.094 -0.290 0.000 1.045 168 V CA -0.895 61.250 62.300 -0.257 0.000 0.905 168 V CB 1.895 33.666 31.823 -0.087 0.000 0.997 168 V HN 0.501 nan 8.190 nan 0.000 0.436 169 H N 1.951 120.962 119.070 -0.098 0.000 2.759 169 H HA 0.455 5.011 4.556 -0.000 0.000 0.354 169 H C -0.958 174.129 175.328 -0.402 0.000 1.074 169 H CA -0.548 55.325 56.048 -0.291 0.000 1.226 169 H CB 2.323 31.818 29.762 -0.445 0.000 1.648 169 H HN 0.499 nan 8.280 nan 0.000 0.529 170 T N 3.617 117.986 114.554 -0.309 0.000 2.829 170 T HA 0.411 4.761 4.350 -0.000 0.000 0.280 170 T C -0.350 174.158 174.700 -0.321 0.000 0.999 170 T CA -0.562 61.429 62.100 -0.180 0.000 0.983 170 T CB 0.603 69.470 68.868 -0.001 0.000 0.968 170 T HN 0.218 nan 8.240 nan 0.000 0.446 171 F N 3.059 123.078 119.950 0.115 0.000 2.436 171 F HA 0.444 4.971 4.527 0.000 0.000 0.340 171 F C -1.925 173.929 175.800 0.090 0.000 1.113 171 F CA -2.669 55.385 58.000 0.090 0.000 1.022 171 F CB 0.671 39.717 39.000 0.076 0.000 1.128 171 F HN 0.312 nan 8.300 nan 0.000 0.466 172 P HA 0.000 nan 4.420 nan 0.000 0.264 172 P C -0.595 176.819 177.300 0.191 0.000 1.173 172 P CA -0.036 63.160 63.100 0.160 0.000 0.761 172 P CB 0.340 32.122 31.700 0.137 0.000 0.794 173 A N 2.934 125.866 122.820 0.186 0.000 2.386 173 A HA 0.432 4.752 4.320 -0.000 0.000 0.248 173 A C -0.198 177.542 177.584 0.261 0.000 1.082 173 A CA -0.140 52.038 52.037 0.236 0.000 0.789 173 A CB 0.316 19.456 19.000 0.234 0.000 1.025 173 A HN 0.392 nan 8.150 nan 0.000 0.490 174 V N 2.360 122.418 119.914 0.241 0.000 2.735 174 V HA 0.432 4.552 4.120 -0.000 0.000 0.310 174 V C -0.504 175.597 176.094 0.012 0.000 1.061 174 V CA -0.571 61.814 62.300 0.142 0.000 0.913 174 V CB 1.670 33.538 31.823 0.074 0.000 1.005 174 V HN 0.902 nan 8.190 nan 0.000 0.428 175 L N 3.668 124.820 121.223 -0.118 0.000 2.375 175 L HA 0.709 5.049 4.340 -0.000 0.000 0.268 175 L C -0.388 176.364 176.870 -0.197 0.000 1.058 175 L CA 0.420 55.038 54.840 -0.369 0.000 0.803 175 L CB 1.428 43.183 42.059 -0.506 0.000 1.212 175 L HN 0.815 nan 8.230 nan 0.000 0.451 176 Q N 2.780 122.454 119.800 -0.209 0.000 3.116 176 Q HA 0.227 4.567 4.340 -0.000 0.000 0.199 176 Q C -0.527 175.397 176.000 -0.126 0.000 0.786 176 Q CA 0.688 56.417 55.803 -0.124 0.000 1.182 176 Q CB 0.068 28.753 28.738 -0.087 0.000 1.614 176 Q HN 1.099 nan 8.270 nan 0.000 0.566 177 S N 3.331 118.953 115.700 -0.129 0.000 2.042 177 S HA -0.096 4.374 4.470 -0.000 0.000 0.252 177 S C -0.444 174.052 174.600 -0.174 0.000 1.373 177 S CA 1.367 59.493 58.200 -0.123 0.000 1.133 177 S CB -1.343 61.798 63.200 -0.099 0.000 1.435 177 S HN 1.008 nan 8.310 nan 0.000 0.649 178 D N 0.662 120.930 120.400 -0.219 0.000 2.737 178 D HA -0.131 4.509 4.640 -0.000 0.000 0.243 178 D C -0.138 175.972 176.300 -0.317 0.000 1.109 178 D CA 1.345 55.162 54.000 -0.306 0.000 0.702 178 D CB -2.191 38.396 40.800 -0.354 0.000 1.068 178 D HN 0.755 nan 8.370 nan 0.000 0.432 179 L N -0.586 120.492 121.223 -0.242 0.000 2.506 179 L HA 0.505 4.845 4.340 -0.000 0.000 0.257 179 L C -0.653 176.016 176.870 -0.335 0.000 0.964 179 L CA -1.135 53.632 54.840 -0.123 0.000 0.836 179 L CB 1.615 43.622 42.059 -0.086 0.000 1.384 179 L HN -0.111 nan 8.230 nan 0.000 0.410 180 Y N -0.136 119.965 120.300 -0.332 0.000 2.488 180 Y HA 0.668 5.218 4.550 -0.000 0.000 0.325 180 Y C 0.270 175.891 175.900 -0.465 0.000 1.204 180 Y CA -0.334 57.477 58.100 -0.481 0.000 1.229 180 Y CB 2.354 40.226 38.460 -0.979 0.000 1.274 180 Y HN 0.376 nan 8.280 nan 0.000 0.493 181 T N 3.046 117.590 114.554 -0.018 0.000 2.933 181 T HA 0.616 4.966 4.350 -0.000 0.000 0.305 181 T C -1.701 173.118 174.700 0.198 0.000 1.092 181 T CA -0.668 61.487 62.100 0.091 0.000 1.008 181 T CB 1.466 70.378 68.868 0.072 0.000 1.102 181 T HN 0.560 nan 8.240 nan 0.000 0.469 182 L N 2.086 123.468 121.223 0.265 0.000 2.424 182 L HA 0.880 5.220 4.340 -0.000 0.000 0.258 182 L C -1.213 175.789 176.870 0.220 0.000 0.995 182 L CA -0.409 54.587 54.840 0.259 0.000 0.821 182 L CB 2.087 44.325 42.059 0.298 0.000 1.383 182 L HN 0.863 nan 8.230 nan 0.000 0.410 183 S N 1.128 116.983 115.700 0.258 0.000 2.579 183 S HA 0.797 5.267 4.470 -0.000 0.000 0.272 183 S C -1.074 173.785 174.600 0.433 0.000 1.141 183 S CA -0.659 57.708 58.200 0.279 0.000 0.843 183 S CB 1.723 65.058 63.200 0.225 0.000 1.122 183 S HN 0.750 nan 8.310 nan 0.000 0.468 184 S N 0.728 116.673 115.700 0.409 0.000 2.549 184 S HA 0.838 5.308 4.470 -0.000 0.000 0.280 184 S C -0.655 174.279 174.600 0.558 0.000 1.109 184 S CA -0.188 58.297 58.200 0.474 0.000 0.905 184 S CB 1.475 64.921 63.200 0.410 0.000 1.081 184 S HN 1.573 nan 8.310 nan 0.000 0.477 185 S N 2.037 118.004 115.700 0.445 0.000 2.638 185 S HA 0.864 5.334 4.470 -0.000 0.000 0.302 185 S C -1.104 173.450 174.600 -0.077 0.000 1.096 185 S CA -0.733 57.605 58.200 0.230 0.000 0.953 185 S CB 1.547 64.893 63.200 0.243 0.000 1.107 185 S HN 1.271 nan 8.310 nan 0.000 0.503 186 V N 1.980 121.649 119.914 -0.407 0.000 2.612 186 V HA 0.703 4.823 4.120 -0.000 0.000 0.301 186 V C -0.469 175.397 176.094 -0.380 0.000 1.059 186 V CA 0.158 62.096 62.300 -0.603 0.000 0.886 186 V CB 1.715 32.766 31.823 -1.286 0.000 1.007 186 V HN 1.312 nan 8.190 nan 0.000 0.426 187 T N 5.444 119.850 114.554 -0.246 0.000 2.794 187 T HA 0.787 5.137 4.350 -0.000 0.000 0.280 187 T C -0.462 174.144 174.700 -0.157 0.000 0.987 187 T CA 0.012 62.012 62.100 -0.167 0.000 0.993 187 T CB 1.333 70.153 68.868 -0.079 0.000 0.939 187 T HN 1.435 nan 8.240 nan 0.000 0.449 188 V N 1.472 121.308 119.914 -0.131 0.000 3.126 188 V HA 0.911 5.031 4.120 -0.000 0.000 0.314 188 V C 0.212 176.288 176.094 -0.030 0.000 1.138 188 V CA -0.870 61.382 62.300 -0.081 0.000 1.034 188 V CB 1.404 33.182 31.823 -0.074 0.000 1.075 188 V HN 1.111 nan 8.190 nan 0.000 0.442 189 T N -1.032 113.520 114.554 -0.004 0.000 2.856 189 T HA 0.292 4.642 4.350 -0.000 0.000 0.292 189 T C 1.161 175.890 174.700 0.048 0.000 0.980 189 T CA 0.420 62.529 62.100 0.015 0.000 1.091 189 T CB 1.177 70.052 68.868 0.012 0.000 0.936 189 T HN 1.435 nan 8.240 nan 0.000 0.503 190 S N 2.025 117.758 115.700 0.055 0.000 2.528 190 S HA -0.148 4.322 4.470 -0.000 0.000 0.244 190 S C 1.920 176.571 174.600 0.085 0.000 0.982 190 S CA 1.242 59.494 58.200 0.087 0.000 0.953 190 S CB -0.980 62.261 63.200 0.068 0.000 0.754 190 S HN 0.885 nan 8.310 nan 0.000 0.529 191 S N 0.117 115.853 115.700 0.060 0.000 2.388 191 S HA -0.056 4.414 4.470 -0.000 0.000 0.223 191 S C 1.907 176.539 174.600 0.053 0.000 1.034 191 S CA 1.117 59.342 58.200 0.042 0.000 0.963 191 S CB -1.413 61.803 63.200 0.027 0.000 0.827 191 S HN 0.532 nan 8.310 nan 0.000 0.481 192 T N 0.352 114.952 114.554 0.076 0.000 2.649 192 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 192 T C 0.137 174.933 174.700 0.160 0.000 1.036 192 T CA 1.610 63.770 62.100 0.101 0.000 1.157 192 T CB -0.374 68.555 68.868 0.102 0.000 0.861 192 T HN 0.667 nan 8.240 nan 0.000 0.445 193 W N 2.526 123.822 121.300 -0.006 0.000 2.587 193 W HA 0.461 5.121 4.660 -0.000 0.000 0.324 193 W C -2.623 173.899 176.519 0.004 0.000 1.040 193 W CA -2.466 54.880 57.345 0.001 0.000 1.222 193 W CB 1.491 30.948 29.460 -0.005 0.000 1.381 193 W HN -0.123 nan 8.180 nan 0.000 0.483 194 P HA 0.132 nan 4.420 nan 0.000 0.211 194 P C 0.395 177.445 177.300 -0.417 0.000 1.833 194 P CA 0.030 62.468 63.100 -1.104 0.000 0.938 194 P CB 0.308 31.165 31.700 -1.405 0.000 1.808 195 S N -0.469 115.122 115.700 -0.182 0.000 2.325 195 S HA -0.044 4.426 4.470 -0.000 0.000 0.214 195 S C 0.818 175.385 174.600 -0.055 0.000 1.031 195 S CA 0.415 58.557 58.200 -0.095 0.000 0.972 195 S CB -0.807 62.368 63.200 -0.042 0.000 0.908 195 S HN 0.225 nan 8.310 nan 0.000 0.453 196 Q N 2.518 122.319 119.800 0.003 0.000 2.294 196 Q HA 0.483 4.823 4.340 -0.000 0.000 0.257 196 Q C -0.175 175.894 176.000 0.115 0.000 0.955 196 Q CA -0.343 55.491 55.803 0.051 0.000 0.936 196 Q CB 1.327 30.107 28.738 0.069 0.000 1.188 196 Q HN 0.541 nan 8.270 nan 0.000 0.420 197 S N 3.108 118.875 115.700 0.111 0.000 2.560 197 S HA 0.239 4.709 4.470 -0.000 0.000 0.284 197 S C -0.070 174.676 174.600 0.245 0.000 1.327 197 S CA -0.424 57.885 58.200 0.182 0.000 1.055 197 S CB 0.377 63.648 63.200 0.118 0.000 0.868 197 S HN 0.441 nan 8.310 nan 0.000 0.506 198 I N 3.645 124.416 120.570 0.337 0.000 2.433 198 I HA 0.458 4.628 4.170 -0.000 0.000 0.292 198 I C 0.111 176.408 176.117 0.301 0.000 1.001 198 I CA -0.445 61.032 61.300 0.295 0.000 1.119 198 I CB 1.197 39.319 38.000 0.204 0.000 1.289 198 I HN 0.844 nan 8.210 nan 0.000 0.438 199 T N 2.983 117.716 114.554 0.299 0.000 2.886 199 T HA 0.358 4.708 4.350 -0.000 0.000 0.292 199 T C -0.685 174.087 174.700 0.121 0.000 1.012 199 T CA -0.564 61.651 62.100 0.192 0.000 0.982 199 T CB 1.901 70.832 68.868 0.104 0.000 1.018 199 T HN 0.683 nan 8.240 nan 0.000 0.451 200 c N 3.682 122.226 118.600 -0.093 0.000 2.281 200 c HA 0.608 5.178 4.570 -0.000 0.000 0.323 200 c C -0.347 173.543 174.090 -0.334 0.000 1.270 200 c CA -0.613 55.396 56.329 -0.533 0.000 1.559 200 c CB -1.348 40.713 42.510 -0.748 0.000 2.239 200 c HN 0.963 nan 8.230 nan 0.000 0.488 201 N N 3.719 122.210 118.700 -0.349 0.000 2.424 201 N HA 0.660 5.400 4.740 -0.000 0.000 0.271 201 N C -1.163 174.208 175.510 -0.232 0.000 0.985 201 N CA -0.427 52.495 53.050 -0.213 0.000 0.921 201 N CB 1.847 40.246 38.487 -0.148 0.000 1.149 201 N HN 0.515 nan 8.380 nan 0.000 0.492 202 V N 1.143 120.949 119.914 -0.181 0.000 2.789 202 V HA 0.854 4.974 4.120 -0.000 0.000 0.311 202 V C -0.717 175.298 176.094 -0.131 0.000 1.073 202 V CA -0.737 61.456 62.300 -0.178 0.000 0.921 202 V CB 1.719 33.427 31.823 -0.191 0.000 1.009 202 V HN 0.751 nan 8.190 nan 0.000 0.426 203 A N 2.379 125.126 122.820 -0.122 0.000 2.398 203 A HA 0.701 5.021 4.320 -0.000 0.000 0.301 203 A C -1.007 176.535 177.584 -0.071 0.000 1.041 203 A CA -0.485 51.502 52.037 -0.084 0.000 0.711 203 A CB 1.191 20.143 19.000 -0.080 0.000 1.240 203 A HN 0.980 nan 8.150 nan 0.000 0.420 204 H N 5.158 124.129 119.070 -0.165 0.000 2.697 204 H HA 0.274 4.830 4.556 -0.000 0.000 0.270 204 H C -2.030 173.230 175.328 -0.114 0.000 1.188 204 H CA -2.016 53.921 56.048 -0.185 0.000 1.322 204 H CB 1.522 31.170 29.762 -0.190 0.000 1.405 204 H HN 0.410 nan 8.280 nan 0.000 0.502 205 P HA -0.178 nan 4.420 nan 0.000 0.215 205 P C 1.373 178.495 177.300 -0.295 0.000 1.157 205 P CA 1.630 64.581 63.100 -0.248 0.000 0.874 205 P CB 0.061 31.645 31.700 -0.193 0.000 0.790 206 A N -0.135 122.402 122.820 -0.472 0.000 2.186 206 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 206 A C 2.050 179.510 177.584 -0.207 0.000 1.159 206 A CA 2.087 53.924 52.037 -0.333 0.000 0.680 206 A CB -1.115 17.671 19.000 -0.357 0.000 0.787 206 A HN 0.416 nan 8.150 nan 0.000 0.467 207 S N -2.979 112.609 115.700 -0.187 0.000 2.733 207 S HA 0.298 4.768 4.470 -0.000 0.000 0.247 207 S C 0.361 174.977 174.600 0.027 0.000 1.043 207 S CA 0.752 58.979 58.200 0.045 0.000 1.066 207 S CB -0.337 63.028 63.200 0.276 0.000 1.045 207 S HN 0.630 nan 8.310 nan 0.000 0.586 208 S N 1.363 117.042 115.700 -0.036 0.000 3.436 208 S HA -0.104 4.366 4.470 -0.000 0.000 0.393 208 S C -0.191 174.409 174.600 0.000 0.000 0.914 208 S CA 0.995 59.178 58.200 -0.028 0.000 1.317 208 S CB -1.759 61.429 63.200 -0.021 0.000 0.920 208 S HN 0.808 nan 8.310 nan 0.000 0.564 209 T N 2.464 117.025 114.554 0.012 0.000 2.909 209 T HA 0.644 4.994 4.350 -0.000 0.000 0.299 209 T C -0.430 174.267 174.700 -0.006 0.000 1.073 209 T CA -0.774 61.335 62.100 0.016 0.000 0.999 209 T CB 1.980 70.880 68.868 0.053 0.000 1.098 209 T HN 0.278 nan 8.240 nan 0.000 0.477 210 K N 0.979 121.366 120.400 -0.021 0.000 2.508 210 K HA 0.788 5.108 4.320 -0.000 0.000 0.260 210 K C -1.782 174.789 176.600 -0.047 0.000 0.949 210 K CA -0.863 55.400 56.287 -0.040 0.000 0.834 210 K CB 2.878 35.355 32.500 -0.038 0.000 1.365 210 K HN 0.368 nan 8.250 nan 0.000 0.437 211 V N 1.246 121.119 119.914 -0.068 0.000 2.851 211 V HA 0.415 4.535 4.120 -0.000 0.000 0.307 211 V C -1.984 174.062 176.094 -0.079 0.000 1.129 211 V CA -0.561 61.698 62.300 -0.068 0.000 0.932 211 V CB 2.156 33.934 31.823 -0.075 0.000 1.024 211 V HN 0.733 nan 8.190 nan 0.000 0.426 212 D N 4.834 125.201 120.400 -0.055 0.000 2.349 212 D HA 0.512 5.152 4.640 -0.000 0.000 0.232 212 D C -0.655 175.626 176.300 -0.032 0.000 1.071 212 D CA -0.077 53.894 54.000 -0.048 0.000 0.832 212 D CB 1.129 41.915 40.800 -0.024 0.000 1.086 212 D HN 0.474 nan 8.370 nan 0.000 0.504 213 K N 2.550 122.926 120.400 -0.040 0.000 2.413 213 K HA 0.261 4.581 4.320 -0.000 0.000 0.257 213 K C -0.279 176.351 176.600 0.051 0.000 0.946 213 K CA -0.810 55.479 56.287 0.004 0.000 0.823 213 K CB 2.298 34.798 32.500 0.001 0.000 1.109 213 K HN 0.366 nan 8.250 nan 0.000 0.427 214 K N 3.069 123.520 120.400 0.085 0.000 2.234 214 K HA 0.301 4.621 4.320 -0.000 0.000 0.282 214 K C -0.442 176.266 176.600 0.181 0.000 1.039 214 K CA -0.390 55.980 56.287 0.139 0.000 0.928 214 K CB 0.558 33.136 32.500 0.129 0.000 1.039 214 K HN 0.420 nan 8.250 nan 0.000 0.470 215 I N 5.225 125.943 120.570 0.246 0.000 2.278 215 I HA 0.013 4.183 4.170 -0.000 0.000 0.296 215 I C 0.344 176.729 176.117 0.447 0.000 1.121 215 I CA -0.115 61.352 61.300 0.278 0.000 1.267 215 I CB 0.311 38.424 38.000 0.189 0.000 1.447 215 I HN 0.718 nan 8.210 nan 0.000 0.509 216 E N 7.142 127.551 120.200 0.348 0.000 2.250 216 E HA 0.546 4.896 4.350 -0.000 0.000 0.269 216 E C -2.629 174.245 176.600 0.458 0.000 1.018 216 E CA -2.312 54.298 56.400 0.350 0.000 0.873 216 E CB 0.366 30.171 29.700 0.174 0.000 1.134 216 E HN 0.161 nan 8.360 nan 0.000 0.403 217 P HA 0.040 nan 4.420 nan 0.000 0.270 217 P C -0.664 176.765 177.300 0.215 0.000 1.223 217 P CA -0.027 63.282 63.100 0.348 0.000 0.785 217 P CB 0.494 32.159 31.700 -0.058 0.000 0.923 218 R N 0.000 120.620 120.500 0.200 0.000 2.786 218 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 218 R CA 0.000 56.171 56.100 0.118 0.000 0.921 218 R CB 0.000 30.363 30.300 0.104 0.000 0.687 218 R HN 0.000 nan 8.270 nan 0.000 0.535