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 1gmy_1_C DATA FIRST_RESID 0 DATA SEQUENCE KLPASFDARE QWPQcPTIKE IRDQGScGSC WAFGAVEAIS DRIcIHTNAH DATA SEQUENCE VSVEVSAEDL LTccGSMcGD GcNGGYPAEA WNFWTRKGLV SGGLYESHVG DATA SEQUENCE cRPYSIPPcE HHVNGSRPPc TGEGDTPKcS KIcEPGYSPT YKQDKHYGYN DATA SEQUENCE SYSVSNSEKD IMAEIYKNGP VEGAFSVYSD FLLYKSGVYQ HVTGEMMGGH DATA SEQUENCE AIRILGWGVE NGTPYWLVAN SWNTDWGDNG FFKILRGQDH CGIESEVVAG DATA SEQUENCE IPR 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 0 K HA 0.000 nan 4.320 nan 0.000 0.191 0 K C 0.000 176.527 176.600 -0.122 0.000 0.988 0 K CA 0.000 56.236 56.287 -0.084 0.000 0.838 0 K CB 0.000 32.466 32.500 -0.056 0.000 1.064 1 L N 3.060 124.201 121.223 -0.137 0.000 2.485 1 L HA 0.329 4.669 4.340 0.000 0.000 0.275 1 L C -1.144 175.742 176.870 0.026 0.000 1.207 1 L CA -1.331 53.432 54.840 -0.128 0.000 0.855 1 L CB -0.036 41.956 42.059 -0.111 0.000 1.114 1 L HN 0.784 nan 8.230 nan 0.000 0.485 2 P HA 0.087 nan 4.420 nan 0.000 0.272 2 P C -0.027 177.461 177.300 0.315 0.000 1.230 2 P CA -0.341 62.860 63.100 0.168 0.000 0.788 2 P CB 0.746 32.544 31.700 0.163 0.000 0.949 3 A N 2.091 125.021 122.820 0.183 0.000 1.969 3 A HA 0.006 4.326 4.320 0.000 0.000 0.218 3 A C 1.042 178.771 177.584 0.242 0.000 1.169 3 A CA 1.203 53.350 52.037 0.182 0.000 0.635 3 A CB -0.430 18.610 19.000 0.067 0.000 0.810 3 A HN 0.607 nan 8.150 nan 0.000 0.445 4 S N -2.515 113.223 115.700 0.064 0.000 2.570 4 S HA 0.719 5.189 4.470 0.000 0.000 0.286 4 S C -1.329 172.998 174.600 -0.454 0.000 1.099 4 S CA -0.384 57.680 58.200 -0.226 0.000 0.913 4 S CB 1.692 64.806 63.200 -0.143 0.000 1.085 4 S HN 0.413 nan 8.310 nan 0.000 0.480 5 F N 1.868 121.183 119.950 -1.058 0.000 2.635 5 F HA 0.493 5.020 4.527 0.000 0.000 0.314 5 F C -2.021 173.418 175.800 -0.602 0.000 1.119 5 F CA -0.500 56.920 58.000 -0.966 0.000 1.000 5 F CB 1.584 39.520 39.000 -1.773 0.000 1.278 5 F HN 0.515 nan 8.300 nan 0.000 0.446 6 D N 4.102 123.858 120.400 -1.074 0.000 2.575 6 D HA 0.462 5.102 4.640 0.000 0.000 0.250 6 D C 0.414 176.242 176.300 -0.786 0.000 1.279 6 D CA 0.129 53.750 54.000 -0.631 0.000 0.925 6 D CB 2.167 42.736 40.800 -0.385 0.000 1.261 6 D HN 0.725 nan 8.370 nan 0.000 0.567 7 A N 4.343 126.948 122.820 -0.358 0.000 2.024 7 A HA -0.188 4.132 4.320 0.000 0.000 0.220 7 A C 1.946 179.579 177.584 0.082 0.000 1.164 7 A CA 1.196 53.269 52.037 0.060 0.000 0.643 7 A CB -0.163 19.121 19.000 0.473 0.000 0.806 7 A HN 0.639 nan 8.150 nan 0.000 0.451 8 R N -0.545 119.936 120.500 -0.032 0.000 2.115 8 R HA -0.079 4.261 4.340 0.000 0.000 0.230 8 R C 1.782 178.032 176.300 -0.084 0.000 1.111 8 R CA 1.294 57.388 56.100 -0.010 0.000 0.976 8 R CB -0.137 30.132 30.300 -0.052 0.000 0.870 8 R HN 0.510 nan 8.270 nan 0.000 0.445 9 E N 0.372 120.438 120.200 -0.223 0.000 2.122 9 E HA -0.152 4.198 4.350 0.000 0.000 0.190 9 E C 1.903 178.304 176.600 -0.332 0.000 0.977 9 E CA 0.793 57.040 56.400 -0.255 0.000 0.820 9 E CB -0.015 29.507 29.700 -0.298 0.000 0.770 9 E HN 0.173 nan 8.360 nan 0.000 0.462 10 Q N -0.358 119.113 119.800 -0.548 0.000 2.167 10 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 10 Q C 0.034 175.562 176.000 -0.785 0.000 0.970 10 Q CA 0.977 56.299 55.803 -0.802 0.000 0.855 10 Q CB 0.188 28.142 28.738 -1.306 0.000 0.911 10 Q HN 0.196 nan 8.270 nan 0.000 0.438 11 W N 1.125 122.382 121.300 -0.072 0.000 2.148 11 W HA 0.307 4.967 4.660 -0.000 0.000 0.288 11 W C -1.991 174.513 176.519 -0.026 0.000 0.920 11 W CA -1.749 55.583 57.345 -0.021 0.000 1.904 11 W CB 1.047 30.514 29.460 0.012 0.000 2.083 11 W HN 0.167 nan 8.180 nan 0.000 0.398 12 P HA -0.186 nan 4.420 nan 0.000 0.222 12 P C 1.010 178.355 177.300 0.076 0.000 1.147 12 P CA 1.567 64.699 63.100 0.053 0.000 0.790 12 P CB 0.467 32.166 31.700 -0.002 0.000 0.780 13 Q N -1.172 118.692 119.800 0.106 0.000 2.320 13 Q HA 0.083 4.423 4.340 0.000 0.000 0.201 13 Q C 0.122 176.179 176.000 0.096 0.000 0.910 13 Q CA 0.199 56.055 55.803 0.088 0.000 0.946 13 Q CB -0.264 28.523 28.738 0.083 0.000 1.062 13 Q HN 0.248 nan 8.270 nan 0.000 0.503 14 c N 3.135 121.809 118.600 0.122 0.000 2.184 14 c HA 0.222 4.792 4.570 0.000 0.000 0.328 14 c C -0.782 173.353 174.090 0.076 0.000 1.081 14 c CA -1.302 55.081 56.329 0.090 0.000 1.533 14 c CB 0.577 43.142 42.510 0.092 0.000 1.905 14 c HN 0.292 nan 8.230 nan 0.000 0.439 15 P HA -0.154 nan 4.420 nan 0.000 0.218 15 P C 1.518 178.851 177.300 0.055 0.000 1.148 15 P CA 1.919 65.052 63.100 0.055 0.000 0.822 15 P CB -0.117 31.608 31.700 0.043 0.000 0.784 16 T N -2.047 112.527 114.554 0.033 0.000 2.881 16 T HA -0.091 4.259 4.350 0.000 0.000 0.270 16 T C 1.983 176.714 174.700 0.051 0.000 1.068 16 T CA 0.769 62.881 62.100 0.020 0.000 1.131 16 T CB -1.311 67.539 68.868 -0.030 0.000 0.871 16 T HN 0.077 nan 8.240 nan 0.000 0.479 17 I N 0.895 121.509 120.570 0.073 0.000 2.454 17 I HA -0.111 4.059 4.170 0.000 0.000 0.254 17 I C 2.495 178.726 176.117 0.191 0.000 1.156 17 I CA 1.293 62.666 61.300 0.121 0.000 1.433 17 I CB -0.369 37.716 38.000 0.142 0.000 1.082 17 I HN 0.285 nan 8.210 nan 0.000 0.432 18 K N 0.735 121.237 120.400 0.170 0.000 2.400 18 K HA 0.086 4.406 4.320 0.000 0.000 0.194 18 K C 0.218 176.991 176.600 0.290 0.000 1.033 18 K CA 0.190 56.619 56.287 0.236 0.000 1.021 18 K CB 0.106 32.689 32.500 0.139 0.000 0.808 18 K HN 0.399 nan 8.250 nan 0.000 0.505 19 E N 1.337 121.637 120.200 0.168 0.000 2.354 19 E HA 0.158 4.508 4.350 0.000 0.000 0.269 19 E C -0.417 176.195 176.600 0.019 0.000 1.036 19 E CA -0.143 56.317 56.400 0.099 0.000 0.876 19 E CB 1.071 30.803 29.700 0.053 0.000 1.009 19 E HN -0.051 nan 8.360 nan 0.000 0.416 20 I N 2.957 123.519 120.570 -0.014 0.000 2.433 20 I HA 0.300 4.470 4.170 0.000 0.000 0.292 20 I C 0.414 176.513 176.117 -0.030 0.000 1.001 20 I CA -0.468 60.764 61.300 -0.114 0.000 1.119 20 I CB 1.390 39.306 38.000 -0.141 0.000 1.289 20 I HN 0.459 nan 8.210 nan 0.000 0.438 21 R N 2.912 123.386 120.500 -0.043 0.000 2.843 21 R HA 0.543 4.883 4.340 0.000 0.000 0.232 21 R C -0.905 175.323 176.300 -0.120 0.000 1.305 21 R CA -0.915 55.180 56.100 -0.010 0.000 1.096 21 R CB 1.220 31.596 30.300 0.126 0.000 1.455 21 R HN 0.415 nan 8.270 nan 0.000 0.520 22 D N 0.809 121.107 120.400 -0.170 0.000 2.542 22 D HA 0.027 4.667 4.640 0.000 0.000 0.252 22 D C 0.146 176.175 176.300 -0.452 0.000 1.222 22 D CA -0.298 53.588 54.000 -0.189 0.000 0.895 22 D CB 1.565 42.394 40.800 0.047 0.000 1.207 22 D HN 0.583 nan 8.370 nan 0.000 0.558 23 Q N 2.764 122.114 119.800 -0.749 0.000 2.488 23 Q HA 0.186 4.526 4.340 0.000 0.000 0.211 23 Q C 1.063 177.092 176.000 0.050 0.000 0.967 23 Q CA 0.482 55.782 55.803 -0.839 0.000 0.926 23 Q CB 0.046 28.337 28.738 -0.746 0.000 0.992 23 Q HN 0.551 nan 8.270 nan 0.000 0.506 24 G N 1.325 110.205 108.800 0.134 0.000 2.601 24 G HA2 -0.299 3.661 3.960 0.000 0.000 0.261 24 G HA3 -0.299 3.661 3.960 0.000 0.000 0.261 24 G C -0.381 174.531 174.900 0.021 0.000 1.289 24 G CA -0.027 45.122 45.100 0.082 0.000 0.920 24 G HN 0.359 nan 8.290 nan 0.000 0.571 25 S N 0.049 115.707 115.700 -0.071 0.000 4.120 25 S HA 0.469 4.939 4.470 0.000 0.000 0.196 25 S C -0.036 174.553 174.600 -0.019 0.000 1.447 25 S CA 0.481 58.628 58.200 -0.089 0.000 0.939 25 S CB -0.418 62.702 63.200 -0.133 0.000 1.496 25 S HN 1.506 nan 8.310 nan 0.000 0.460 26 c N 0.842 119.468 118.600 0.045 0.000 3.113 26 c HA 0.640 5.210 4.570 0.000 0.000 0.376 26 c C 0.750 174.914 174.090 0.123 0.000 1.077 26 c CA -0.685 55.697 56.329 0.089 0.000 1.253 26 c CB 0.524 43.118 42.510 0.141 0.000 1.637 26 c HN 0.649 nan 8.230 nan 0.000 0.535 27 G N 3.541 112.421 108.800 0.133 0.000 3.401 27 G HA2 0.317 4.277 3.960 0.000 0.000 0.251 27 G HA3 0.317 4.277 3.960 0.000 0.000 0.251 27 G C 0.803 175.843 174.900 0.233 0.000 0.960 27 G CA 0.487 45.689 45.100 0.171 0.000 1.900 27 G HN 1.379 nan 8.290 nan 0.000 0.645 28 S N -1.036 114.754 115.700 0.150 0.000 2.614 28 S HA -0.054 4.416 4.470 0.000 0.000 0.230 28 S C 2.197 176.710 174.600 -0.145 0.000 0.952 28 S CA 0.174 58.343 58.200 -0.052 0.000 0.949 28 S CB -0.875 62.375 63.200 0.083 0.000 0.786 28 S HN 0.754 nan 8.310 nan 0.000 0.478 29 C N 1.220 120.522 119.300 0.004 0.000 2.403 29 C HA -0.089 4.371 4.460 0.000 0.000 0.279 29 C C 2.662 177.601 174.990 -0.084 0.000 1.269 29 C CA 0.518 59.488 59.018 -0.080 0.000 1.774 29 C CB -2.056 25.550 27.740 -0.223 0.000 1.993 29 C HN 0.891 nan 8.230 nan 0.000 0.496 30 W N 2.299 123.579 121.300 -0.032 0.000 2.363 30 W HA 0.044 4.705 4.660 0.000 0.000 0.296 30 W C 2.147 178.644 176.519 -0.037 0.000 1.212 30 W CA 1.355 58.677 57.345 -0.038 0.000 1.260 30 W CB -1.397 28.031 29.460 -0.054 0.000 1.131 30 W HN 0.482 nan 8.180 nan 0.000 0.530 31 A N 0.460 122.666 122.820 -1.023 0.000 1.935 31 A HA 0.024 4.344 4.320 0.000 0.000 0.214 31 A C 1.847 179.040 177.584 -0.651 0.000 1.178 31 A CA 0.915 52.321 52.037 -1.052 0.000 0.640 31 A CB -1.246 16.815 19.000 -1.565 0.000 0.825 31 A HN 0.159 nan 8.150 nan 0.000 0.447 32 F N 0.622 120.260 119.950 -0.519 0.000 2.102 32 F HA -0.021 4.506 4.527 0.000 0.000 0.298 32 F C 2.676 178.295 175.800 -0.302 0.000 1.105 32 F CA 1.334 59.095 58.000 -0.399 0.000 1.239 32 F CB -0.873 37.905 39.000 -0.369 0.000 0.991 32 F HN 0.279 nan 8.300 nan 0.000 0.474 33 G N -0.536 108.223 108.800 -0.068 0.000 2.442 33 G HA2 -0.242 3.718 3.960 0.000 0.000 0.219 33 G HA3 -0.242 3.718 3.960 0.000 0.000 0.219 33 G C 1.859 176.729 174.900 -0.051 0.000 1.141 33 G CA 0.984 46.061 45.100 -0.040 0.000 0.763 33 G HN 0.481 nan 8.290 nan 0.000 0.554 34 A N 0.562 123.300 122.820 -0.135 0.000 1.841 34 A HA 0.053 4.373 4.320 0.000 0.000 0.214 34 A C 2.735 179.905 177.584 -0.690 0.000 1.195 34 A CA 2.710 54.503 52.037 -0.407 0.000 0.611 34 A CB -1.001 17.680 19.000 -0.531 0.000 0.835 34 A HN 0.947 nan 8.150 nan 0.000 0.443 35 V N -1.720 117.832 119.914 -0.603 0.000 2.626 35 V HA -0.212 3.908 4.120 0.000 0.000 0.252 35 V C 1.840 177.658 176.094 -0.460 0.000 1.067 35 V CA 2.417 64.353 62.300 -0.605 0.000 1.081 35 V CB -1.017 30.463 31.823 -0.572 0.000 0.686 35 V HN 0.606 nan 8.190 nan 0.000 0.468 36 E N 1.419 121.421 120.200 -0.329 0.000 2.047 36 E HA -0.048 4.302 4.350 0.000 0.000 0.191 36 E C 2.428 178.922 176.600 -0.176 0.000 0.987 36 E CA 1.442 57.722 56.400 -0.200 0.000 0.799 36 E CB -0.454 29.181 29.700 -0.108 0.000 0.752 36 E HN 0.705 nan 8.360 nan 0.000 0.449 37 A N 0.997 123.728 122.820 -0.148 0.000 1.930 37 A HA -0.145 4.175 4.320 0.000 0.000 0.217 37 A C 2.171 179.642 177.584 -0.187 0.000 1.175 37 A CA 0.966 52.977 52.037 -0.043 0.000 0.627 37 A CB -0.545 18.589 19.000 0.223 0.000 0.815 37 A HN 0.138 nan 8.150 nan 0.000 0.443 38 I N -0.206 120.033 120.570 -0.551 0.000 2.226 38 I HA -0.232 3.938 4.170 0.000 0.000 0.245 38 I C 2.677 178.534 176.117 -0.434 0.000 1.100 38 I CA 1.380 62.202 61.300 -0.796 0.000 1.374 38 I CB -0.257 36.885 38.000 -1.430 0.000 1.057 38 I HN 0.235 nan 8.210 nan 0.000 0.413 39 S N 0.593 116.076 115.700 -0.362 0.000 2.359 39 S HA -0.212 4.258 4.470 0.000 0.000 0.224 39 S C 1.595 176.096 174.600 -0.165 0.000 1.035 39 S CA 1.656 59.709 58.200 -0.245 0.000 1.018 39 S CB -0.389 62.686 63.200 -0.208 0.000 0.876 39 S HN 0.442 nan 8.310 nan 0.000 0.448 40 D N 1.087 121.402 120.400 -0.141 0.000 2.104 40 D HA -0.079 4.561 4.640 0.000 0.000 0.194 40 D C 2.122 178.325 176.300 -0.162 0.000 0.994 40 D CA 1.025 54.954 54.000 -0.118 0.000 0.830 40 D CB -0.304 40.450 40.800 -0.078 0.000 0.959 40 D HN 0.316 nan 8.370 nan 0.000 0.452 41 R N 0.081 120.500 120.500 -0.134 0.000 2.120 41 R HA -0.003 4.337 4.340 0.000 0.000 0.234 41 R C 2.519 178.812 176.300 -0.011 0.000 1.123 41 R CA 0.503 56.551 56.100 -0.086 0.000 0.975 41 R CB -0.230 30.075 30.300 0.008 0.000 0.866 41 R HN 0.263 nan 8.270 nan 0.000 0.446 42 I N -0.160 120.403 120.570 -0.011 0.000 2.226 42 I HA -0.358 3.812 4.170 0.000 0.000 0.245 42 I C 2.746 178.890 176.117 0.044 0.000 1.100 42 I CA 0.953 62.290 61.300 0.063 0.000 1.374 42 I CB -0.305 37.696 38.000 0.002 0.000 1.057 42 I HN 0.313 nan 8.210 nan 0.000 0.413 43 c N 1.126 119.710 118.600 -0.026 0.000 2.453 43 c HA -0.112 4.458 4.570 0.000 0.000 0.277 43 c C 2.743 176.797 174.090 -0.060 0.000 1.262 43 c CA 0.634 56.951 56.329 -0.019 0.000 1.718 43 c CB -0.809 41.682 42.510 -0.031 0.000 2.031 43 c HN 0.396 nan 8.230 nan 0.000 0.480 44 I N 0.013 120.453 120.570 -0.216 0.000 2.163 44 I HA -0.206 3.964 4.170 0.000 0.000 0.243 44 I C 2.482 178.530 176.117 -0.115 0.000 1.085 44 I CA 2.121 63.167 61.300 -0.423 0.000 1.347 44 I CB -0.657 36.819 38.000 -0.873 0.000 1.044 44 I HN 0.472 nan 8.210 nan 0.000 0.408 45 H N 0.591 119.593 119.070 -0.112 0.000 2.489 45 H HA -0.106 4.450 4.556 0.000 0.000 0.293 45 H C 1.811 177.130 175.328 -0.015 0.000 1.066 45 H CA 1.763 57.794 56.048 -0.028 0.000 1.305 45 H CB 0.025 29.801 29.762 0.023 0.000 1.386 45 H HN 0.362 nan 8.280 nan 0.000 0.551 46 T N -3.580 110.967 114.554 -0.011 0.000 3.174 46 T HA 0.138 4.488 4.350 0.000 0.000 0.269 46 T C 0.222 174.896 174.700 -0.043 0.000 1.017 46 T CA -0.017 62.039 62.100 -0.073 0.000 0.899 46 T CB -0.783 68.100 68.868 0.025 0.000 1.077 46 T HN 0.470 nan 8.240 nan 0.000 0.552 47 N N 1.830 120.540 118.700 0.016 0.000 2.727 47 N HA -0.220 4.520 4.740 0.000 0.000 0.249 47 N C 0.759 176.422 175.510 0.255 0.000 1.048 47 N CA 0.230 53.359 53.050 0.132 0.000 0.714 47 N CB -1.494 37.045 38.487 0.087 0.000 0.959 47 N HN 0.933 nan 8.380 nan 0.000 0.544 48 A N -2.358 120.574 122.820 0.187 0.000 3.021 48 A HA -0.335 3.985 4.320 0.000 0.000 0.257 48 A C 1.190 178.891 177.584 0.195 0.000 1.277 48 A CA 1.574 53.712 52.037 0.169 0.000 1.012 48 A CB -2.217 16.875 19.000 0.155 0.000 1.147 48 A HN 0.829 nan 8.150 nan 0.000 0.861 49 H N -1.520 117.573 119.070 0.038 0.000 2.462 49 H HA 0.163 4.719 4.556 0.000 0.000 0.292 49 H C 0.278 175.631 175.328 0.040 0.000 1.049 49 H CA 1.346 57.416 56.048 0.036 0.000 1.334 49 H CB 0.286 30.067 29.762 0.031 0.000 1.404 49 H HN 0.409 nan 8.280 nan 0.000 0.544 50 V N 0.765 120.780 119.914 0.169 0.000 2.531 50 V HA 0.244 4.364 4.120 0.000 0.000 0.301 50 V C -0.382 175.751 176.094 0.065 0.000 1.034 50 V CA -0.634 61.734 62.300 0.113 0.000 0.865 50 V CB 2.026 33.923 31.823 0.123 0.000 0.995 50 V HN 0.051 nan 8.190 nan 0.000 0.424 51 S N 3.977 119.701 115.700 0.041 0.000 2.672 51 S HA 0.847 5.317 4.470 0.000 0.000 0.291 51 S C -0.995 173.593 174.600 -0.021 0.000 1.145 51 S CA -0.448 57.755 58.200 0.005 0.000 1.013 51 S CB 1.406 64.617 63.200 0.018 0.000 1.017 51 S HN 1.197 nan 8.310 nan 0.000 0.487 52 V N 1.846 121.709 119.914 -0.085 0.000 2.971 52 V HA 0.674 4.794 4.120 0.000 0.000 0.309 52 V C -0.803 175.200 176.094 -0.152 0.000 1.130 52 V CA -0.949 61.278 62.300 -0.122 0.000 0.964 52 V CB 1.925 33.596 31.823 -0.253 0.000 1.029 52 V HN 0.806 nan 8.190 nan 0.000 0.427 53 E N 2.210 122.338 120.200 -0.120 0.000 2.105 53 E HA 0.424 4.774 4.350 0.000 0.000 0.285 53 E C -0.655 175.835 176.600 -0.184 0.000 1.055 53 E CA -0.404 55.916 56.400 -0.133 0.000 0.843 53 E CB 1.904 31.553 29.700 -0.085 0.000 1.067 53 E HN 0.646 nan 8.360 nan 0.000 0.398 54 V N 2.847 122.616 119.914 -0.241 0.000 2.614 54 V HA -0.038 4.082 4.120 0.000 0.000 0.291 54 V C 0.717 176.649 176.094 -0.270 0.000 1.049 54 V CA -0.102 62.037 62.300 -0.268 0.000 1.038 54 V CB 1.504 33.118 31.823 -0.348 0.000 0.980 54 V HN 0.575 nan 8.190 nan 0.000 0.481 55 S N 3.787 119.354 115.700 -0.222 0.000 2.443 55 S HA 0.292 4.762 4.470 0.000 0.000 0.284 55 S C 1.235 175.647 174.600 -0.312 0.000 1.206 55 S CA -0.102 57.969 58.200 -0.215 0.000 1.074 55 S CB 0.688 63.816 63.200 -0.119 0.000 0.963 55 S HN 0.949 nan 8.310 nan 0.000 0.501 56 A N 4.566 127.101 122.820 -0.475 0.000 1.969 56 A HA -0.007 4.313 4.320 0.000 0.000 0.218 56 A C 1.950 179.306 177.584 -0.380 0.000 1.169 56 A CA 1.562 53.150 52.037 -0.749 0.000 0.635 56 A CB -0.695 17.310 19.000 -1.658 0.000 0.810 56 A HN 0.843 nan 8.150 nan 0.000 0.445 57 E N 0.476 120.616 120.200 -0.100 0.000 2.058 57 E HA -0.235 4.115 4.350 0.000 0.000 0.194 57 E C 1.640 178.228 176.600 -0.020 0.000 0.997 57 E CA 1.718 58.148 56.400 0.050 0.000 0.801 57 E CB -0.299 29.459 29.700 0.097 0.000 0.746 57 E HN 0.521 nan 8.360 nan 0.000 0.450 58 D N -0.829 119.559 120.400 -0.021 0.000 2.104 58 D HA -0.168 4.472 4.640 0.000 0.000 0.194 58 D C 1.886 178.178 176.300 -0.014 0.000 0.994 58 D CA 1.172 55.202 54.000 0.051 0.000 0.830 58 D CB -0.251 40.603 40.800 0.090 0.000 0.959 58 D HN 0.258 nan 8.370 nan 0.000 0.452 59 L N 0.077 121.226 121.223 -0.123 0.000 2.027 59 L HA -0.022 4.318 4.340 0.000 0.000 0.206 59 L C 2.171 178.898 176.870 -0.239 0.000 1.074 59 L CA 1.404 56.108 54.840 -0.227 0.000 0.745 59 L CB -1.005 40.886 42.059 -0.279 0.000 0.898 59 L HN 0.188 nan 8.230 nan 0.000 0.433 60 L N -0.525 120.527 121.223 -0.285 0.000 2.042 60 L HA -0.180 4.160 4.340 0.000 0.000 0.210 60 L C 2.462 179.355 176.870 0.038 0.000 1.076 60 L CA 2.663 57.403 54.840 -0.167 0.000 0.749 60 L CB -1.140 40.828 42.059 -0.151 0.000 0.893 60 L HN 0.633 nan 8.230 nan 0.000 0.432 61 T N -5.157 109.391 114.554 -0.010 0.000 3.009 61 T HA -0.064 4.286 4.350 0.000 0.000 0.258 61 T C 1.741 176.434 174.700 -0.011 0.000 1.063 61 T CA 0.919 63.026 62.100 0.011 0.000 1.139 61 T CB -1.060 67.815 68.868 0.012 0.000 0.890 61 T HN 0.409 nan 8.240 nan 0.000 0.471 62 c N 0.475 119.038 118.600 -0.062 0.000 2.865 62 c HA 0.385 4.955 4.570 0.000 0.000 0.280 62 c C 2.961 176.897 174.090 -0.257 0.000 1.255 62 c CA -0.666 55.634 56.329 -0.049 0.000 1.705 62 c CB -1.449 41.152 42.510 0.152 0.000 2.080 62 c HN 0.794 nan 8.230 nan 0.000 0.591 63 c N 1.135 119.352 118.600 -0.639 0.000 2.429 63 c HA 0.367 4.937 4.570 0.000 0.000 0.277 63 c C 1.755 175.739 174.090 -0.177 0.000 1.262 63 c CA 1.721 57.558 56.329 -0.821 0.000 1.733 63 c CB -1.544 40.569 42.510 -0.663 0.000 2.010 63 c HN 0.810 nan 8.230 nan 0.000 0.483 64 G N -0.224 108.523 108.800 -0.089 0.000 2.615 64 G HA2 -0.241 3.719 3.960 0.000 0.000 0.218 64 G HA3 -0.241 3.719 3.960 0.000 0.000 0.218 64 G C 0.841 175.723 174.900 -0.030 0.000 1.339 64 G CA 0.635 45.723 45.100 -0.020 0.000 0.884 64 G HN 1.365 nan 8.290 nan 0.000 0.559 65 S N -0.412 115.284 115.700 -0.006 0.000 2.419 65 S HA -0.189 4.281 4.470 0.000 0.000 0.235 65 S C 2.396 176.999 174.600 0.005 0.000 1.019 65 S CA 2.231 60.426 58.200 -0.008 0.000 0.982 65 S CB -0.303 62.902 63.200 0.009 0.000 0.789 65 S HN 1.087 nan 8.310 nan 0.000 0.490 66 M N 0.594 120.207 119.600 0.022 0.000 2.149 66 M HA -0.119 4.361 4.480 0.000 0.000 0.261 66 M C 1.407 177.736 176.300 0.049 0.000 1.064 66 M CA 1.722 57.050 55.300 0.046 0.000 1.102 66 M CB -0.592 32.062 32.600 0.090 0.000 1.369 66 M HN 0.500 nan 8.290 nan 0.000 0.408 67 c N 0.893 119.461 118.600 -0.053 0.000 2.626 67 c HA 0.403 4.973 4.570 0.000 0.000 0.266 67 c C 1.441 175.235 174.090 -0.493 0.000 1.317 67 c CA 0.329 56.516 56.329 -0.236 0.000 1.716 67 c CB -1.270 40.958 42.510 -0.470 0.000 1.819 67 c HN 0.913 nan 8.230 nan 0.000 0.578 68 G N 0.726 109.363 108.800 -0.272 0.000 2.390 68 G HA2 -0.089 3.871 3.960 0.000 0.000 0.202 68 G HA3 -0.089 3.871 3.960 0.000 0.000 0.202 68 G C -0.978 173.747 174.900 -0.291 0.000 1.210 68 G CA 0.290 45.134 45.100 -0.426 0.000 1.271 68 G HN 0.146 nan 8.290 nan 0.000 0.543 69 D N 0.952 121.156 120.400 -0.326 0.000 2.938 69 D HA 0.550 5.190 4.640 0.000 0.000 0.369 69 D C 1.293 177.582 176.300 -0.019 0.000 1.301 69 D CA 1.632 55.553 54.000 -0.131 0.000 0.805 69 D CB -0.083 40.658 40.800 -0.099 0.000 1.161 69 D HN 1.647 nan 8.370 nan 0.000 0.474 70 G N 0.466 109.314 108.800 0.081 0.000 2.685 70 G HA2 -0.436 3.524 3.960 0.000 0.000 0.329 70 G HA3 -0.436 3.524 3.960 0.000 0.000 0.329 70 G C 1.538 176.655 174.900 0.362 0.000 1.271 70 G CA 0.533 45.816 45.100 0.305 0.000 1.003 70 G HN 0.480 nan 8.290 nan 0.000 0.549 71 c N 1.249 119.975 118.600 0.211 0.000 2.485 71 c HA 0.118 4.688 4.570 0.000 0.000 0.283 71 c C 2.367 176.538 174.090 0.136 0.000 1.478 71 c CA 1.202 57.638 56.329 0.178 0.000 1.741 71 c CB -2.014 40.558 42.510 0.104 0.000 1.675 71 c HN 0.597 nan 8.230 nan 0.000 0.573 72 N N -0.101 118.657 118.700 0.097 0.000 2.336 72 N HA 0.331 5.071 4.740 0.000 0.000 0.189 72 N C 0.577 176.093 175.510 0.010 0.000 1.113 72 N CA 0.515 53.586 53.050 0.035 0.000 0.858 72 N CB 0.314 38.798 38.487 -0.005 0.000 0.970 72 N HN 0.560 nan 8.380 nan 0.000 0.471 73 G N -1.168 107.668 108.800 0.061 0.000 2.406 73 G HA2 0.348 4.308 3.960 0.000 0.000 0.680 73 G HA3 0.348 4.308 3.960 0.000 0.000 0.680 73 G C -0.796 173.794 174.900 -0.515 0.000 1.338 73 G CA -0.696 44.378 45.100 -0.043 0.000 0.941 73 G HN 0.329 nan 8.290 nan 0.000 0.633 74 G N -1.432 106.810 108.800 -0.931 0.000 2.619 74 G HA2 0.722 4.682 3.960 0.000 0.000 0.305 74 G HA3 0.722 4.682 3.960 0.000 0.000 0.305 74 G C -1.828 172.378 174.900 -1.156 0.000 1.330 74 G CA -0.697 43.364 45.100 -1.731 0.000 0.789 74 G HN 1.045 nan 8.290 nan 0.000 0.487 75 Y N 0.491 120.436 120.300 -0.591 0.000 2.356 75 Y HA 0.377 4.927 4.550 0.000 0.000 0.334 75 Y C -1.593 174.326 175.900 0.032 0.000 0.958 75 Y CA -1.807 56.182 58.100 -0.185 0.000 1.196 75 Y CB 2.481 40.849 38.460 -0.155 0.000 1.137 75 Y HN 0.280 nan 8.280 nan 0.000 0.485 76 P HA -0.312 nan 4.420 nan 0.000 0.216 76 P C 1.473 179.006 177.300 0.388 0.000 1.157 76 P CA 2.574 65.898 63.100 0.373 0.000 0.880 76 P CB 0.283 32.139 31.700 0.260 0.000 0.791 77 A N -0.077 122.886 122.820 0.238 0.000 1.917 77 A HA -0.246 4.074 4.320 0.000 0.000 0.219 77 A C 2.136 179.867 177.584 0.245 0.000 1.182 77 A CA 1.756 53.900 52.037 0.178 0.000 0.633 77 A CB -1.109 17.937 19.000 0.076 0.000 0.819 77 A HN 0.129 nan 8.150 nan 0.000 0.448 78 E N -0.311 120.028 120.200 0.232 0.000 2.208 78 E HA 0.004 4.354 4.350 0.000 0.000 0.193 78 E C 2.265 179.058 176.600 0.321 0.000 0.988 78 E CA 0.944 57.479 56.400 0.225 0.000 0.828 78 E CB -0.499 29.295 29.700 0.157 0.000 0.763 78 E HN 0.599 nan 8.360 nan 0.000 0.478 79 A N 0.435 123.484 122.820 0.382 0.000 1.877 79 A HA -0.159 4.161 4.320 0.000 0.000 0.216 79 A C 1.897 179.698 177.584 0.362 0.000 1.186 79 A CA 1.139 53.422 52.037 0.409 0.000 0.620 79 A CB -0.969 18.296 19.000 0.442 0.000 0.822 79 A HN 0.256 nan 8.150 nan 0.000 0.443 80 W N 0.406 121.839 121.300 0.221 0.000 2.418 80 W HA -0.045 4.615 4.660 0.000 0.000 0.292 80 W C 2.056 178.765 176.519 0.317 0.000 1.213 80 W CA 0.983 58.482 57.345 0.257 0.000 1.283 80 W CB -0.450 29.091 29.460 0.136 0.000 1.119 80 W HN 0.303 nan 8.180 nan 0.000 0.542 81 N N -0.141 118.824 118.700 0.441 0.000 2.104 81 N HA -0.211 4.529 4.740 0.000 0.000 0.190 81 N C 1.541 177.222 175.510 0.285 0.000 1.024 81 N CA 1.418 54.645 53.050 0.293 0.000 0.853 81 N CB -1.136 37.484 38.487 0.221 0.000 1.008 81 N HN 0.105 nan 8.380 nan 0.000 0.424 82 F N 0.121 120.194 119.950 0.205 0.000 2.134 82 F HA -0.172 4.355 4.527 0.000 0.000 0.299 82 F C 2.235 178.144 175.800 0.181 0.000 1.097 82 F CA 1.250 59.350 58.000 0.167 0.000 1.264 82 F CB -0.475 38.623 39.000 0.164 0.000 1.001 82 F HN 0.133 nan 8.300 nan 0.000 0.479 83 W N 1.596 122.937 121.300 0.068 0.000 2.338 83 W HA -0.234 4.426 4.660 0.000 0.000 0.304 83 W C 2.661 179.136 176.519 -0.073 0.000 1.212 83 W CA 3.118 60.412 57.345 -0.085 0.000 1.264 83 W CB -1.001 28.395 29.460 -0.106 0.000 1.142 83 W HN 0.178 nan 8.180 nan 0.000 0.512 84 T N -1.704 112.818 114.554 -0.053 0.000 2.942 84 T HA -0.031 4.319 4.350 0.000 0.000 0.265 84 T C 1.833 176.472 174.700 -0.103 0.000 1.062 84 T CA 1.323 63.288 62.100 -0.224 0.000 1.139 84 T CB -0.299 68.496 68.868 -0.121 0.000 0.883 84 T HN 0.249 nan 8.240 nan 0.000 0.468 85 R N 0.603 121.049 120.500 -0.091 0.000 2.075 85 R HA 0.266 4.606 4.340 0.000 0.000 0.220 85 R C 2.188 178.433 176.300 -0.092 0.000 1.118 85 R CA 0.650 56.697 56.100 -0.089 0.000 0.986 85 R CB 0.098 30.351 30.300 -0.078 0.000 0.884 85 R HN 0.173 nan 8.270 nan 0.000 0.439 86 K N -0.429 119.754 120.400 -0.362 0.000 2.412 86 K HA 0.237 4.557 4.320 0.000 0.000 0.202 86 K C 0.492 176.750 176.600 -0.569 0.000 1.102 86 K CA 0.672 56.711 56.287 -0.414 0.000 1.027 86 K CB 1.434 33.420 32.500 -0.857 0.000 0.931 86 K HN 0.329 nan 8.250 nan 0.000 0.557 87 G N 1.571 109.944 108.800 -0.712 0.000 2.829 87 G HA2 -0.234 3.726 3.960 0.000 0.000 0.628 87 G HA3 -0.234 3.726 3.960 0.000 0.000 0.628 87 G C -0.921 173.763 174.900 -0.359 0.000 1.412 87 G CA -0.731 43.822 45.100 -0.912 0.000 0.864 87 G HN 0.104 nan 8.290 nan 0.000 0.544 88 L N -0.088 121.039 121.223 -0.161 0.000 2.464 88 L HA 0.627 4.967 4.340 0.000 0.000 0.266 88 L C 0.965 177.797 176.870 -0.064 0.000 0.965 88 L CA -1.270 53.553 54.840 -0.027 0.000 0.833 88 L CB 1.961 44.040 42.059 0.034 0.000 1.296 88 L HN 1.011 nan 8.230 nan 0.000 0.405 89 V N -0.277 119.558 119.914 -0.132 0.000 3.441 89 V HA 0.586 4.706 4.120 0.000 0.000 0.300 89 V C 0.665 176.740 176.094 -0.032 0.000 1.062 89 V CA -0.437 61.799 62.300 -0.106 0.000 1.064 89 V CB 1.394 33.068 31.823 -0.247 0.000 1.197 89 V HN 0.890 nan 8.190 nan 0.000 0.451 90 S N -0.186 115.497 115.700 -0.028 0.000 2.632 90 S HA 0.783 5.253 4.470 0.000 0.000 0.267 90 S C 0.184 174.674 174.600 -0.184 0.000 1.276 90 S CA 0.056 58.191 58.200 -0.107 0.000 0.998 90 S CB 0.849 64.004 63.200 -0.073 0.000 0.953 90 S HN 2.432 nan 8.310 nan 0.000 0.547 91 G N -0.221 108.478 108.800 -0.167 0.000 2.174 91 G HA2 0.518 4.479 3.960 0.000 0.000 0.312 91 G HA3 0.518 4.479 3.960 0.000 0.000 0.312 91 G C -0.248 174.597 174.900 -0.091 0.000 1.663 91 G CA -0.353 44.663 45.100 -0.139 0.000 0.920 91 G HN 0.999 nan 8.290 nan 0.000 0.664 92 G N 0.275 109.049 108.800 -0.044 0.000 2.630 92 G HA2 0.664 4.624 3.960 0.000 0.000 0.223 92 G HA3 0.664 4.624 3.960 0.000 0.000 0.223 92 G C 0.620 175.565 174.900 0.075 0.000 1.434 92 G CA -1.044 44.057 45.100 0.003 0.000 1.057 92 G HN 0.763 nan 8.290 nan 0.000 0.570 93 L N -0.737 120.549 121.223 0.105 0.000 2.474 93 L HA 0.126 4.466 4.340 0.000 0.000 0.259 93 L C 0.413 177.430 176.870 0.244 0.000 1.232 93 L CA -0.654 54.299 54.840 0.188 0.000 0.821 93 L CB 0.242 42.396 42.059 0.158 0.000 1.108 93 L HN 0.506 nan 8.230 nan 0.000 0.495 94 Y N 1.958 122.375 120.300 0.196 0.000 2.721 94 Y HA -0.118 4.432 4.550 0.000 0.000 0.329 94 Y C 0.822 176.780 175.900 0.096 0.000 1.211 94 Y CA 0.074 58.267 58.100 0.156 0.000 1.512 94 Y CB -0.074 38.474 38.460 0.148 0.000 1.249 94 Y HN 0.578 nan 8.280 nan 0.000 0.549 95 E N 1.841 121.780 120.200 -0.434 0.000 2.722 95 E HA -0.282 4.068 4.350 0.000 0.000 0.265 95 E C 1.201 177.730 176.600 -0.119 0.000 1.081 95 E CA 1.130 57.326 56.400 -0.341 0.000 0.781 95 E CB -1.650 27.726 29.700 -0.539 0.000 1.372 95 E HN 0.766 nan 8.360 nan 0.000 0.423 96 S N -1.293 114.409 115.700 0.004 0.000 2.470 96 S HA -0.088 4.382 4.470 0.000 0.000 0.225 96 S C 0.770 175.441 174.600 0.118 0.000 1.006 96 S CA 0.818 59.042 58.200 0.039 0.000 0.934 96 S CB -0.066 63.174 63.200 0.067 0.000 0.778 96 S HN 0.396 nan 8.310 nan 0.000 0.517 97 H N -0.383 118.672 119.070 -0.025 0.000 2.861 97 H HA -0.094 4.462 4.556 0.000 0.000 0.289 97 H C -0.731 174.610 175.328 0.022 0.000 1.176 97 H CA 0.408 56.455 56.048 -0.001 0.000 1.146 97 H CB -2.415 27.353 29.762 0.010 0.000 1.330 97 H HN 0.363 nan 8.280 nan 0.000 0.379 98 V N -0.313 119.662 119.914 0.101 0.000 2.398 98 V HA 0.658 4.778 4.120 0.000 0.000 0.286 98 V C 1.254 177.306 176.094 -0.071 0.000 1.026 98 V CA 0.358 62.688 62.300 0.050 0.000 0.868 98 V CB 1.473 33.322 31.823 0.043 0.000 0.982 98 V HN 0.941 nan 8.190 nan 0.000 0.443 99 G N 3.393 112.101 108.800 -0.153 0.000 2.782 99 G HA2 -0.232 3.728 3.960 0.000 0.000 0.228 99 G HA3 -0.232 3.728 3.960 0.000 0.000 0.228 99 G C 0.891 175.112 174.900 -1.131 0.000 1.372 99 G CA -0.025 44.723 45.100 -0.586 0.000 0.862 99 G HN 1.088 nan 8.290 nan 0.000 0.547 100 c N -0.085 117.752 118.600 -1.272 0.000 2.436 100 c HA 0.222 4.792 4.570 0.000 0.000 0.277 100 c C 1.628 175.567 174.090 -0.252 0.000 1.241 100 c CA 1.839 57.703 56.329 -0.776 0.000 1.721 100 c CB -0.956 41.364 42.510 -0.317 0.000 2.043 100 c HN 0.600 nan 8.230 nan 0.000 0.472 101 R N 0.778 121.182 120.500 -0.160 0.000 2.494 101 R HA 0.327 4.667 4.340 0.000 0.000 0.284 101 R C -2.672 173.608 176.300 -0.034 0.000 1.525 101 R CA -1.368 54.705 56.100 -0.046 0.000 1.460 101 R CB 1.184 31.509 30.300 0.040 0.000 1.134 101 R HN 0.461 nan 8.270 nan 0.000 0.592 102 P HA -0.125 nan 4.420 nan 0.000 0.271 102 P C -0.628 176.754 177.300 0.136 0.000 1.233 102 P CA -0.235 62.888 63.100 0.039 0.000 0.789 102 P CB 0.652 32.373 31.700 0.035 0.000 0.951 103 Y N 1.498 121.829 120.300 0.052 0.000 2.610 103 Y HA -0.004 4.546 4.550 0.000 0.000 0.332 103 Y C 1.670 177.697 175.900 0.211 0.000 1.201 103 Y CA 0.503 58.676 58.100 0.122 0.000 1.465 103 Y CB 0.337 38.924 38.460 0.212 0.000 1.283 103 Y HN 0.350 nan 8.280 nan 0.000 0.563 104 S N 4.139 119.732 115.700 -0.179 0.000 2.540 104 S HA 0.311 4.781 4.470 0.000 0.000 0.218 104 S C 0.074 174.626 174.600 -0.081 0.000 0.977 104 S CA -0.200 57.974 58.200 -0.043 0.000 0.918 104 S CB -0.371 62.787 63.200 -0.071 0.000 0.806 104 S HN 0.475 nan 8.310 nan 0.000 0.496 105 I N 3.024 123.263 120.570 -0.552 0.000 2.339 105 I HA 0.412 4.582 4.170 0.000 0.000 0.290 105 I C -2.658 173.137 176.117 -0.535 0.000 0.994 105 I CA -2.851 58.155 61.300 -0.490 0.000 1.191 105 I CB 1.655 39.322 38.000 -0.555 0.000 1.343 105 I HN -0.048 nan 8.210 nan 0.000 0.458 106 P HA 0.060 nan 4.420 nan 0.000 0.266 106 P C -2.389 174.619 177.300 -0.486 0.000 1.195 106 P CA -0.761 61.627 63.100 -1.187 0.000 0.768 106 P CB -0.277 30.971 31.700 -0.753 0.000 0.838 107 P HA 0.109 nan 4.420 nan 0.000 0.274 107 P C -0.645 176.571 177.300 -0.140 0.000 1.237 107 P CA -0.003 63.042 63.100 -0.090 0.000 0.793 107 P CB 0.581 32.290 31.700 0.014 0.000 0.977 108 c N -1.340 117.172 118.600 -0.146 0.000 3.320 108 c HA 0.506 5.076 4.570 0.000 0.000 0.335 108 c C -0.669 173.240 174.090 -0.301 0.000 1.430 108 c CA -0.926 55.250 56.329 -0.254 0.000 1.271 108 c CB 1.264 43.559 42.510 -0.360 0.000 1.609 108 c HN 0.427 nan 8.230 nan 0.000 0.457 109 E N 1.180 121.203 120.200 -0.295 0.000 2.152 109 E HA 0.261 4.611 4.350 0.000 0.000 0.285 109 E C -0.529 175.814 176.600 -0.429 0.000 1.043 109 E CA 0.155 56.422 56.400 -0.222 0.000 0.839 109 E CB 0.308 29.930 29.700 -0.131 0.000 1.069 109 E HN 0.648 nan 8.360 nan 0.000 0.399 110 H N 3.957 122.852 119.070 -0.290 0.000 2.787 110 H HA 0.108 4.664 4.556 0.000 0.000 0.275 110 H C 0.100 175.176 175.328 -0.420 0.000 1.183 110 H CA -0.294 55.360 56.048 -0.656 0.000 1.290 110 H CB 0.132 29.359 29.762 -0.891 0.000 1.438 110 H HN 0.586 nan 8.280 nan 0.000 0.487 111 H N -0.327 118.668 119.070 -0.125 0.000 2.861 111 H HA -0.161 4.395 4.556 0.000 0.000 0.289 111 H C 0.162 175.544 175.328 0.089 0.000 1.176 111 H CA 0.937 56.979 56.048 -0.010 0.000 1.146 111 H CB -2.048 27.727 29.762 0.021 0.000 1.330 111 H HN 0.431 nan 8.280 nan 0.000 0.379 112 V N -3.164 116.818 119.914 0.113 0.000 3.159 112 V HA 0.613 4.733 4.120 0.000 0.000 0.308 112 V C 0.122 176.234 176.094 0.030 0.000 1.190 112 V CA -1.301 61.058 62.300 0.098 0.000 1.037 112 V CB 2.785 34.693 31.823 0.142 0.000 1.060 112 V HN 0.066 nan 8.190 nan 0.000 0.437 113 N N 0.917 119.630 118.700 0.021 0.000 2.498 113 N HA 0.843 5.583 4.740 0.000 0.000 0.287 113 N C 0.073 175.587 175.510 0.006 0.000 1.097 113 N CA 0.606 53.657 53.050 0.001 0.000 0.973 113 N CB 1.898 40.385 38.487 -0.000 0.000 1.153 113 N HN 1.360 nan 8.380 nan 0.000 0.472 114 G N -1.016 107.781 108.800 -0.005 0.000 2.489 114 G HA2 0.168 4.128 3.960 0.000 0.000 0.305 114 G HA3 0.168 4.128 3.960 0.000 0.000 0.305 114 G C 0.263 175.159 174.900 -0.007 0.000 1.311 114 G CA -0.269 44.833 45.100 0.003 0.000 0.813 114 G HN 0.363 nan 8.290 nan 0.000 0.480 115 S N -0.910 114.790 115.700 0.000 0.000 2.453 115 S HA 0.101 4.571 4.470 0.000 0.000 0.231 115 S C 1.098 175.690 174.600 -0.014 0.000 1.005 115 S CA 0.345 58.543 58.200 -0.003 0.000 0.949 115 S CB -0.077 63.126 63.200 0.007 0.000 0.774 115 S HN 0.556 nan 8.310 nan 0.000 0.510 116 R N 1.900 122.388 120.500 -0.020 0.000 2.577 116 R HA 0.433 4.774 4.340 0.000 0.000 0.269 116 R C -2.830 173.428 176.300 -0.069 0.000 1.084 116 R CA -2.126 53.950 56.100 -0.041 0.000 1.163 116 R CB -0.332 29.942 30.300 -0.044 0.000 1.100 116 R HN 0.159 nan 8.270 nan 0.000 0.547 117 P HA 0.055 nan 4.420 nan 0.000 0.269 117 P C -2.373 174.836 177.300 -0.151 0.000 1.209 117 P CA -1.056 61.981 63.100 -0.106 0.000 0.776 117 P CB 0.131 31.767 31.700 -0.107 0.000 0.876 118 P HA 0.030 nan 4.420 nan 0.000 0.271 118 P C -0.398 176.739 177.300 -0.270 0.000 1.218 118 P CA -0.047 62.926 63.100 -0.210 0.000 0.780 118 P CB 0.460 32.060 31.700 -0.166 0.000 0.901 119 c N 2.049 120.406 118.600 -0.405 0.000 2.689 119 c HA 0.392 4.962 4.570 0.000 0.000 0.409 119 c C 1.605 175.512 174.090 -0.305 0.000 1.293 119 c CA 0.253 56.322 56.329 -0.433 0.000 2.136 119 c CB -0.261 41.830 42.510 -0.698 0.000 2.719 119 c HN 0.707 nan 8.230 nan 0.000 0.644 120 T N -0.209 114.205 114.554 -0.233 0.000 2.762 120 T HA 0.673 5.023 4.350 0.000 0.000 0.272 120 T C 0.184 174.803 174.700 -0.135 0.000 0.982 120 T CA -0.285 61.718 62.100 -0.163 0.000 1.013 120 T CB 0.943 69.736 68.868 -0.126 0.000 1.309 120 T HN 0.955 nan 8.240 nan 0.000 0.572 121 G N 0.494 109.237 108.800 -0.095 0.000 2.378 121 G HA2 0.378 4.338 3.960 0.000 0.000 0.255 121 G HA3 0.378 4.338 3.960 0.000 0.000 0.255 121 G C -0.275 174.592 174.900 -0.054 0.000 1.270 121 G CA -0.611 44.448 45.100 -0.068 0.000 0.876 121 G HN 0.813 nan 8.290 nan 0.000 0.521 122 E N 1.371 121.550 120.200 -0.036 0.000 3.434 122 E HA -0.014 4.336 4.350 0.000 0.000 0.248 122 E C 1.367 177.958 176.600 -0.015 0.000 0.895 122 E CA 0.370 56.764 56.400 -0.011 0.000 0.953 122 E CB 0.071 29.779 29.700 0.014 0.000 0.893 122 E HN 0.552 nan 8.360 nan 0.000 0.570 123 G N 3.792 112.579 108.800 -0.020 0.000 2.468 123 G HA2 -0.009 3.951 3.960 0.000 0.000 0.264 123 G HA3 -0.009 3.951 3.960 0.000 0.000 0.264 123 G C -0.074 174.821 174.900 -0.009 0.000 1.460 123 G CA -0.557 44.528 45.100 -0.025 0.000 1.060 123 G HN 0.485 nan 8.290 nan 0.000 0.543 124 D N -0.341 120.052 120.400 -0.013 0.000 2.253 124 D HA 0.331 4.971 4.640 0.000 0.000 0.249 124 D C 0.045 176.348 176.300 0.005 0.000 1.049 124 D CA 0.215 54.214 54.000 -0.003 0.000 0.929 124 D CB 1.187 41.981 40.800 -0.009 0.000 1.176 124 D HN 0.105 nan 8.370 nan 0.000 0.437 125 T N 2.556 117.122 114.554 0.021 0.000 2.851 125 T HA 0.289 4.639 4.350 0.000 0.000 0.298 125 T C -1.964 172.743 174.700 0.013 0.000 0.977 125 T CA -0.910 61.211 62.100 0.035 0.000 1.126 125 T CB 0.837 69.740 68.868 0.058 0.000 0.916 125 T HN 0.117 nan 8.240 nan 0.000 0.529 126 P HA 0.222 nan 4.420 nan 0.000 0.272 126 P C 0.039 177.338 177.300 -0.002 0.000 1.240 126 P CA -0.560 62.533 63.100 -0.013 0.000 0.791 126 P CB 0.585 32.265 31.700 -0.033 0.000 0.978 127 K N 0.060 120.455 120.400 -0.008 0.000 2.219 127 K HA 0.183 4.503 4.320 0.000 0.000 0.258 127 K C -0.088 176.507 176.600 -0.009 0.000 1.008 127 K CA -0.310 55.972 56.287 -0.007 0.000 0.928 127 K CB 0.352 32.844 32.500 -0.013 0.000 0.983 127 K HN 0.455 nan 8.250 nan 0.000 0.484 128 c N 2.568 121.165 118.600 -0.006 0.000 2.383 128 c HA 0.166 4.736 4.570 0.000 0.000 0.350 128 c C 0.455 174.518 174.090 -0.045 0.000 1.173 128 c CA -0.237 56.088 56.329 -0.006 0.000 1.645 128 c CB -1.396 41.124 42.510 0.016 0.000 2.221 128 c HN 0.610 nan 8.230 nan 0.000 0.528 129 S N 5.407 121.065 115.700 -0.071 0.000 2.461 129 S HA 0.366 4.836 4.470 0.000 0.000 0.322 129 S C 0.199 174.625 174.600 -0.291 0.000 1.063 129 S CA -0.439 57.684 58.200 -0.128 0.000 1.120 129 S CB 0.008 63.158 63.200 -0.083 0.000 0.968 129 S HN 0.845 nan 8.310 nan 0.000 0.467 130 K N 4.866 125.004 120.400 -0.436 0.000 3.006 130 K HA 0.378 4.698 4.320 0.000 0.000 0.265 130 K C -0.368 175.663 176.600 -0.948 0.000 1.279 130 K CA 0.085 55.730 56.287 -1.069 0.000 1.229 130 K CB -0.299 31.802 32.500 -0.664 0.000 1.555 130 K HN 0.625 nan 8.250 nan 0.000 0.300 131 I N -0.887 119.332 120.570 -0.584 0.000 2.918 131 I HA 0.196 4.366 4.170 0.000 0.000 0.301 131 I C -0.789 175.351 176.117 0.039 0.000 1.312 131 I CA -0.910 60.295 61.300 -0.157 0.000 1.007 131 I CB 1.559 39.505 38.000 -0.089 0.000 1.281 131 I HN 0.197 nan 8.210 nan 0.000 0.440 132 c N 3.682 122.384 118.600 0.171 0.000 2.580 132 c HA 0.310 4.880 4.570 0.000 0.000 0.371 132 c C 0.101 174.242 174.090 0.085 0.000 1.308 132 c CA -0.378 56.055 56.329 0.175 0.000 2.428 132 c CB 0.330 43.031 42.510 0.319 0.000 2.529 132 c HN 0.789 nan 8.230 nan 0.000 0.657 133 E N 1.638 121.862 120.200 0.039 0.000 2.418 133 E HA 0.216 4.566 4.350 0.000 0.000 0.261 133 E C -2.608 173.992 176.600 0.001 0.000 1.070 133 E CA -0.881 55.513 56.400 -0.011 0.000 0.931 133 E CB -0.262 29.397 29.700 -0.068 0.000 0.954 133 E HN 0.376 nan 8.360 nan 0.000 0.439 134 P HA 0.056 nan 4.420 nan 0.000 0.266 134 P C 0.570 177.830 177.300 -0.067 0.000 1.195 134 P CA 1.203 64.282 63.100 -0.035 0.000 0.768 134 P CB 0.738 32.410 31.700 -0.046 0.000 0.838 135 G N 0.996 109.783 108.800 -0.021 0.000 2.213 135 G HA2 -0.251 3.709 3.960 0.000 0.000 0.226 135 G HA3 -0.251 3.709 3.960 0.000 0.000 0.226 135 G C -0.355 174.571 174.900 0.044 0.000 0.992 135 G CA -0.339 44.749 45.100 -0.020 0.000 0.632 135 G HN 0.552 nan 8.290 nan 0.000 0.511 136 Y N 2.192 122.463 120.300 -0.048 0.000 2.342 136 Y HA 0.705 5.255 4.550 0.000 0.000 0.334 136 Y C 0.015 175.917 175.900 0.003 0.000 1.067 136 Y CA -0.350 57.740 58.100 -0.017 0.000 1.128 136 Y CB 1.938 40.392 38.460 -0.010 0.000 1.200 136 Y HN 0.130 nan 8.280 nan 0.000 0.464 137 S N 7.334 122.535 115.700 -0.831 0.000 2.568 137 S HA 0.539 5.009 4.470 0.000 0.000 0.293 137 S C -2.503 171.535 174.600 -0.937 0.000 1.089 137 S CA -1.205 56.647 58.200 -0.580 0.000 0.945 137 S CB 2.085 65.112 63.200 -0.288 0.000 1.077 137 S HN 0.635 nan 8.310 nan 0.000 0.485 138 P HA 0.248 nan 4.420 nan 0.000 0.333 138 P C -0.148 177.151 177.300 -0.002 0.000 1.315 138 P CA -0.245 62.768 63.100 -0.146 0.000 0.746 138 P CB -0.352 31.312 31.700 -0.060 0.000 1.575 139 T N -4.100 110.488 114.554 0.056 0.000 2.828 139 T HA 0.070 4.420 4.350 0.000 0.000 0.290 139 T C 1.139 175.953 174.700 0.190 0.000 1.019 139 T CA -0.241 61.938 62.100 0.131 0.000 1.031 139 T CB -0.137 68.793 68.868 0.103 0.000 1.001 139 T HN 0.360 nan 8.240 nan 0.000 0.531 140 Y N 1.595 121.950 120.300 0.092 0.000 2.069 140 Y HA -0.217 4.333 4.550 0.000 0.000 0.278 140 Y C 2.675 178.608 175.900 0.056 0.000 1.175 140 Y CA 2.460 60.606 58.100 0.077 0.000 1.134 140 Y CB -0.255 38.239 38.460 0.056 0.000 0.965 140 Y HN 0.825 nan 8.280 nan 0.000 0.498 141 K N -0.046 120.446 120.400 0.153 0.000 2.063 141 K HA -0.266 4.054 4.320 0.000 0.000 0.208 141 K C 2.049 178.642 176.600 -0.011 0.000 1.048 141 K CA 2.088 58.408 56.287 0.054 0.000 0.928 141 K CB -0.266 32.305 32.500 0.118 0.000 0.713 141 K HN 0.530 nan 8.250 nan 0.000 0.442 142 Q N 0.021 119.828 119.800 0.012 0.000 2.167 142 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 142 Q C 1.240 177.207 176.000 -0.056 0.000 0.970 142 Q CA 1.493 57.292 55.803 -0.007 0.000 0.855 142 Q CB 0.035 28.780 28.738 0.011 0.000 0.911 142 Q HN 0.356 nan 8.270 nan 0.000 0.438 143 D N 0.070 120.435 120.400 -0.058 0.000 2.355 143 D HA -0.028 4.612 4.640 0.000 0.000 0.218 143 D C -0.202 175.937 176.300 -0.268 0.000 1.004 143 D CA 0.215 54.170 54.000 -0.075 0.000 0.880 143 D CB 0.327 41.187 40.800 0.099 0.000 0.911 143 D HN -0.170 nan 8.370 nan 0.000 0.528 144 K N 0.722 120.930 120.400 -0.320 0.000 2.451 144 K HA 0.074 4.394 4.320 0.000 0.000 0.280 144 K C -0.717 175.586 176.600 -0.494 0.000 1.020 144 K CA 0.169 56.201 56.287 -0.424 0.000 1.008 144 K CB 0.437 32.658 32.500 -0.466 0.000 0.917 144 K HN 0.316 nan 8.250 nan 0.000 0.478 145 H N 1.872 120.793 119.070 -0.248 0.000 2.511 145 H HA 0.258 4.814 4.556 0.000 0.000 0.328 145 H C -0.809 174.399 175.328 -0.200 0.000 1.044 145 H CA -0.370 55.644 56.048 -0.057 0.000 1.212 145 H CB 0.566 30.381 29.762 0.089 0.000 1.428 145 H HN 0.373 nan 8.280 nan 0.000 0.483 146 Y N 0.771 121.027 120.300 -0.073 0.000 2.387 146 Y HA 0.468 5.018 4.550 0.000 0.000 0.330 146 Y C 1.125 176.461 175.900 -0.940 0.000 1.133 146 Y CA -0.791 57.045 58.100 -0.439 0.000 1.152 146 Y CB 1.521 39.791 38.460 -0.318 0.000 1.215 146 Y HN 0.755 nan 8.280 nan 0.000 0.466 147 G N 0.463 108.251 108.800 -1.687 0.000 2.400 147 G HA2 0.137 4.097 3.960 0.000 0.000 0.301 147 G HA3 0.137 4.097 3.960 0.000 0.000 0.301 147 G C -0.233 174.232 174.900 -0.725 0.000 1.154 147 G CA -0.285 43.483 45.100 -2.220 0.000 0.852 147 G HN 0.834 nan 8.290 nan 0.000 0.511 148 Y N 2.220 122.219 120.300 -0.501 0.000 2.286 148 Y HA 0.072 4.622 4.550 0.000 0.000 0.293 148 Y C 0.774 176.598 175.900 -0.126 0.000 1.124 148 Y CA 1.256 59.225 58.100 -0.219 0.000 1.178 148 Y CB 0.357 38.746 38.460 -0.119 0.000 1.010 148 Y HN 0.684 nan 8.280 nan 0.000 0.536 149 N N -0.752 117.933 118.700 -0.026 0.000 3.116 149 N HA 0.356 5.096 4.740 0.000 0.000 0.244 149 N C -1.672 173.942 175.510 0.173 0.000 1.485 149 N CA -0.113 52.949 53.050 0.019 0.000 0.884 149 N CB 1.295 39.853 38.487 0.118 0.000 1.415 149 N HN 0.098 nan 8.380 nan 0.000 0.524 150 S N -1.641 114.157 115.700 0.162 0.000 2.607 150 S HA 0.882 5.352 4.470 0.000 0.000 0.273 150 S C -1.701 172.896 174.600 -0.006 0.000 1.148 150 S CA -0.790 57.413 58.200 0.005 0.000 0.833 150 S CB 1.317 64.662 63.200 0.242 0.000 1.130 150 S HN 1.125 nan 8.310 nan 0.000 0.470 151 Y N -2.367 117.916 120.300 -0.028 0.000 2.662 151 Y HA 0.756 5.306 4.550 0.000 0.000 0.334 151 Y C -0.797 175.027 175.900 -0.126 0.000 1.185 151 Y CA -1.201 56.867 58.100 -0.052 0.000 1.074 151 Y CB 0.485 38.926 38.460 -0.031 0.000 1.330 151 Y HN 0.638 nan 8.280 nan 0.000 0.458 152 S N 0.979 116.744 115.700 0.110 0.000 2.586 152 S HA 0.668 5.138 4.470 0.000 0.000 0.274 152 S C -0.537 174.125 174.600 0.103 0.000 1.281 152 S CA -0.750 57.464 58.200 0.024 0.000 1.035 152 S CB 1.360 64.566 63.200 0.010 0.000 0.962 152 S HN 0.516 nan 8.310 nan 0.000 0.512 153 V N 2.655 122.596 119.914 0.044 0.000 2.539 153 V HA 0.324 4.444 4.120 0.000 0.000 0.292 153 V C 0.510 176.609 176.094 0.007 0.000 1.045 153 V CA -0.688 61.641 62.300 0.047 0.000 0.945 153 V CB 1.733 33.567 31.823 0.018 0.000 0.993 153 V HN 0.916 nan 8.190 nan 0.000 0.464 154 S N 2.704 118.407 115.700 0.004 0.000 2.573 154 S HA 0.014 4.484 4.470 0.000 0.000 0.277 154 S C 0.716 175.316 174.600 0.001 0.000 1.346 154 S CA -0.201 57.999 58.200 0.001 0.000 1.034 154 S CB -0.002 63.197 63.200 -0.002 0.000 0.879 154 S HN 0.788 nan 8.310 nan 0.000 0.528 155 N N 2.354 121.059 118.700 0.007 0.000 2.819 155 N HA 0.066 4.806 4.740 0.000 0.000 0.284 155 N C -0.994 174.533 175.510 0.029 0.000 1.196 155 N CA 0.157 53.217 53.050 0.018 0.000 1.114 155 N CB -0.317 38.184 38.487 0.024 0.000 1.437 155 N HN 0.493 nan 8.380 nan 0.000 0.518 156 S N 1.583 117.303 115.700 0.033 0.000 2.668 156 S HA 0.140 4.610 4.470 0.000 0.000 0.277 156 S C 0.848 175.490 174.600 0.070 0.000 1.170 156 S CA -0.753 57.471 58.200 0.038 0.000 0.994 156 S CB 1.161 64.369 63.200 0.012 0.000 1.051 156 S HN 0.509 nan 8.310 nan 0.000 0.484 157 E N 3.855 124.116 120.200 0.101 0.000 2.070 157 E HA -0.240 4.110 4.350 0.000 0.000 0.197 157 E C 1.671 178.298 176.600 0.044 0.000 1.004 157 E CA 1.627 58.127 56.400 0.165 0.000 0.805 157 E CB -0.121 29.608 29.700 0.048 0.000 0.744 157 E HN 0.748 nan 8.360 nan 0.000 0.451 158 K N 0.109 120.483 120.400 -0.045 0.000 2.057 158 K HA -0.180 4.140 4.320 0.000 0.000 0.207 158 K C 1.658 178.218 176.600 -0.067 0.000 1.049 158 K CA 1.849 58.074 56.287 -0.103 0.000 0.931 158 K CB -0.005 32.441 32.500 -0.090 0.000 0.714 158 K HN 0.068 nan 8.250 nan 0.000 0.440 159 D N 0.729 121.115 120.400 -0.023 0.000 2.144 159 D HA -0.123 4.517 4.640 0.000 0.000 0.199 159 D C 1.855 178.158 176.300 0.005 0.000 0.984 159 D CA 1.103 55.096 54.000 -0.012 0.000 0.834 159 D CB -0.031 40.766 40.800 -0.006 0.000 0.955 159 D HN 0.295 nan 8.370 nan 0.000 0.465 160 I N -0.018 120.566 120.570 0.022 0.000 2.286 160 I HA -0.205 3.965 4.170 0.000 0.000 0.245 160 I C 2.335 178.495 176.117 0.071 0.000 1.104 160 I CA 0.679 61.990 61.300 0.018 0.000 1.397 160 I CB -0.132 37.821 38.000 -0.078 0.000 1.072 160 I HN -0.049 nan 8.210 nan 0.000 0.417 161 M N 0.339 119.944 119.600 0.008 0.000 2.108 161 M HA -0.209 4.271 4.480 0.000 0.000 0.261 161 M C 2.530 178.793 176.300 -0.061 0.000 1.066 161 M CA 2.102 57.203 55.300 -0.331 0.000 1.107 161 M CB -0.482 31.536 32.600 -0.970 0.000 1.356 161 M HN 0.321 nan 8.290 nan 0.000 0.406 162 A N -0.112 122.686 122.820 -0.035 0.000 1.902 162 A HA -0.211 4.109 4.320 0.000 0.000 0.217 162 A C 1.953 179.630 177.584 0.155 0.000 1.181 162 A CA 2.110 54.182 52.037 0.059 0.000 0.623 162 A CB -0.655 18.351 19.000 0.010 0.000 0.818 162 A HN 0.470 nan 8.150 nan 0.000 0.443 163 E N 0.313 120.587 120.200 0.124 0.000 2.072 163 E HA -0.108 4.242 4.350 0.000 0.000 0.191 163 E C 1.679 178.400 176.600 0.201 0.000 0.985 163 E CA 1.353 57.842 56.400 0.149 0.000 0.801 163 E CB -0.397 29.373 29.700 0.117 0.000 0.750 163 E HN 0.631 nan 8.360 nan 0.000 0.452 164 I N -0.193 120.526 120.570 0.247 0.000 2.202 164 I HA -0.241 3.929 4.170 0.000 0.000 0.242 164 I C 2.145 178.459 176.117 0.328 0.000 1.091 164 I CA 1.328 62.830 61.300 0.336 0.000 1.368 164 I CB -0.395 37.913 38.000 0.513 0.000 1.058 164 I HN 0.202 nan 8.210 nan 0.000 0.410 165 Y N 1.830 122.168 120.300 0.064 0.000 2.145 165 Y HA -0.316 4.234 4.550 0.000 0.000 0.286 165 Y C 2.629 178.629 175.900 0.167 0.000 1.145 165 Y CA 2.008 59.978 58.100 -0.216 0.000 1.148 165 Y CB -0.159 38.182 38.460 -0.199 0.000 0.981 165 Y HN -0.030 nan 8.280 nan 0.000 0.507 166 K N -0.302 120.252 120.400 0.256 0.000 2.076 166 K HA -0.094 4.226 4.320 0.000 0.000 0.204 166 K C 0.833 177.552 176.600 0.198 0.000 1.051 166 K CA 1.862 58.277 56.287 0.212 0.000 0.949 166 K CB -0.126 32.516 32.500 0.236 0.000 0.726 166 K HN 0.485 nan 8.250 nan 0.000 0.443 167 N N -0.904 117.912 118.700 0.193 0.000 2.159 167 N HA 0.176 4.916 4.740 0.000 0.000 0.217 167 N C -0.510 175.018 175.510 0.029 0.000 1.223 167 N CA 0.067 53.199 53.050 0.135 0.000 0.896 167 N CB 1.793 40.384 38.487 0.172 0.000 1.064 167 N HN 0.305 nan 8.380 nan 0.000 0.518 168 G N 1.125 109.972 108.800 0.078 0.000 2.592 168 G HA2 -0.154 3.806 3.960 0.000 0.000 0.684 168 G HA3 -0.154 3.806 3.960 0.000 0.000 0.684 168 G C -2.971 172.011 174.900 0.137 0.000 1.291 168 G CA -1.293 43.787 45.100 -0.033 0.000 0.891 168 G HN -0.149 nan 8.290 nan 0.000 0.544 169 P HA 0.364 nan 4.420 nan 0.000 0.267 169 P C 0.471 177.842 177.300 0.118 0.000 1.201 169 P CA 0.489 63.690 63.100 0.168 0.000 0.775 169 P CB 0.824 32.611 31.700 0.145 0.000 0.854 170 V N -1.028 118.937 119.914 0.086 0.000 3.126 170 V HA 0.608 4.729 4.120 0.000 0.000 0.314 170 V C -0.342 175.781 176.094 0.049 0.000 1.138 170 V CA -1.083 61.222 62.300 0.009 0.000 1.034 170 V CB 1.832 33.602 31.823 -0.088 0.000 1.075 170 V HN 0.480 nan 8.190 nan 0.000 0.442 171 E N 0.102 120.333 120.200 0.051 0.000 2.242 171 E HA 0.724 5.074 4.350 0.000 0.000 0.275 171 E C -0.143 176.448 176.600 -0.014 0.000 1.002 171 E CA -0.068 56.398 56.400 0.109 0.000 0.841 171 E CB 1.709 31.616 29.700 0.346 0.000 1.109 171 E HN 1.230 nan 8.360 nan 0.000 0.394 172 G N 0.963 109.762 108.800 -0.003 0.000 2.788 172 G HA2 0.754 4.714 3.960 0.000 0.000 0.293 172 G HA3 0.754 4.714 3.960 0.000 0.000 0.293 172 G C -1.632 173.292 174.900 0.040 0.000 1.392 172 G CA -0.309 44.775 45.100 -0.027 0.000 0.810 172 G HN 0.712 nan 8.290 nan 0.000 0.508 173 A N -1.065 121.801 122.820 0.076 0.000 2.606 173 A HA 0.919 5.239 4.320 0.000 0.000 0.293 173 A C -1.268 176.457 177.584 0.236 0.000 1.082 173 A CA -0.556 51.558 52.037 0.128 0.000 0.685 173 A CB 1.189 20.219 19.000 0.051 0.000 1.284 173 A HN 2.095 nan 8.150 nan 0.000 0.408 174 F N -0.811 119.123 119.950 -0.028 0.000 2.686 174 F HA 0.783 5.310 4.527 0.000 0.000 0.311 174 F C -0.312 175.457 175.800 -0.052 0.000 1.128 174 F CA -0.828 57.159 58.000 -0.023 0.000 0.946 174 F CB 1.317 40.316 39.000 -0.001 0.000 1.336 174 F HN 0.353 nan 8.300 nan 0.000 0.457 175 S N 1.604 117.226 115.700 -0.130 0.000 2.474 175 S HA 0.467 4.937 4.470 0.000 0.000 0.276 175 S C -0.446 173.905 174.600 -0.415 0.000 1.227 175 S CA -0.624 57.420 58.200 -0.261 0.000 1.050 175 S CB 1.122 64.329 63.200 0.012 0.000 0.939 175 S HN 0.501 nan 8.310 nan 0.000 0.490 176 V N 5.259 124.778 119.914 -0.659 0.000 2.406 176 V HA 0.322 4.442 4.120 0.000 0.000 0.272 176 V C -0.801 175.048 176.094 -0.409 0.000 1.043 176 V CA -0.340 61.612 62.300 -0.580 0.000 0.915 176 V CB 0.021 31.469 31.823 -0.624 0.000 0.988 176 V HN 0.737 nan 8.190 nan 0.000 0.466 177 Y N 2.029 122.239 120.300 -0.149 0.000 2.528 177 Y HA 0.258 4.808 4.550 0.000 0.000 0.335 177 Y C 1.657 177.625 175.900 0.113 0.000 1.093 177 Y CA -0.272 57.792 58.100 -0.060 0.000 1.134 177 Y CB 1.976 40.286 38.460 -0.248 0.000 1.253 177 Y HN 0.678 nan 8.280 nan 0.000 0.478 178 S N -0.884 114.962 115.700 0.243 0.000 2.440 178 S HA -0.205 4.265 4.470 0.000 0.000 0.238 178 S C 1.143 175.903 174.600 0.267 0.000 1.010 178 S CA 1.482 59.793 58.200 0.185 0.000 0.972 178 S CB -0.395 62.880 63.200 0.124 0.000 0.774 178 S HN 0.840 nan 8.310 nan 0.000 0.501 179 D N 0.277 120.926 120.400 0.415 0.000 2.378 179 D HA -0.077 4.563 4.640 0.000 0.000 0.227 179 D C 1.274 177.895 176.300 0.535 0.000 1.012 179 D CA 0.093 54.356 54.000 0.439 0.000 0.905 179 D CB -0.581 40.499 40.800 0.467 0.000 0.895 179 D HN 0.510 nan 8.370 nan 0.000 0.532 180 F N 1.269 121.381 119.950 0.269 0.000 2.416 180 F HA 0.179 4.706 4.527 0.000 0.000 0.296 180 F C 1.952 177.853 175.800 0.168 0.000 1.099 180 F CA 0.221 58.188 58.000 -0.055 0.000 1.427 180 F CB -0.073 38.726 39.000 -0.335 0.000 1.079 180 F HN -0.162 nan 8.300 nan 0.000 0.536 181 L N 0.162 121.489 121.223 0.174 0.000 2.043 181 L HA -0.234 4.106 4.340 0.000 0.000 0.212 181 L C 1.748 178.765 176.870 0.246 0.000 1.075 181 L CA 1.302 56.234 54.840 0.154 0.000 0.752 181 L CB -0.950 41.044 42.059 -0.109 0.000 0.891 181 L HN 0.146 nan 8.230 nan 0.000 0.432 182 L N -1.102 120.191 121.223 0.116 0.000 2.688 182 L HA 0.081 4.421 4.340 0.000 0.000 0.234 182 L C 0.411 177.230 176.870 -0.084 0.000 1.192 182 L CA -0.661 54.202 54.840 0.039 0.000 0.984 182 L CB -0.723 41.358 42.059 0.038 0.000 1.232 182 L HN 0.126 nan 8.230 nan 0.000 0.465 183 Y N 1.662 121.803 120.300 -0.265 0.000 2.811 183 Y HA -0.144 4.406 4.550 0.000 0.000 0.334 183 Y C 1.158 176.781 175.900 -0.462 0.000 1.247 183 Y CA 0.892 58.780 58.100 -0.353 0.000 1.526 183 Y CB 0.508 38.621 38.460 -0.578 0.000 1.284 183 Y HN -0.004 nan 8.280 nan 0.000 0.586 184 K N 2.666 122.416 120.400 -1.083 0.000 2.485 184 K HA 0.201 4.521 4.320 0.000 0.000 0.200 184 K C -0.336 175.719 176.600 -0.908 0.000 1.352 184 K CA 0.946 56.766 56.287 -0.777 0.000 0.953 184 K CB 0.208 32.455 32.500 -0.422 0.000 1.387 184 K HN 0.690 nan 8.250 nan 0.000 0.512 185 S N -1.485 113.573 115.700 -1.069 0.000 2.661 185 S HA 0.648 5.118 4.470 0.000 0.000 0.268 185 S C 0.221 174.632 174.600 -0.315 0.000 1.162 185 S CA -0.073 57.791 58.200 -0.561 0.000 0.817 185 S CB 1.530 64.574 63.200 -0.259 0.000 1.141 185 S HN 0.514 nan 8.310 nan 0.000 0.477 186 G N -0.573 108.195 108.800 -0.053 0.000 2.693 186 G HA2 -0.001 3.959 3.960 0.000 0.000 0.226 186 G HA3 -0.001 3.959 3.960 0.000 0.000 0.226 186 G C -0.803 174.217 174.900 0.199 0.000 1.354 186 G CA -0.388 44.732 45.100 0.033 0.000 0.873 186 G HN 1.763 nan 8.290 nan 0.000 0.562 187 V N 1.015 121.035 119.914 0.177 0.000 2.333 187 V HA 0.464 4.584 4.120 0.000 0.000 0.274 187 V C 0.250 176.534 176.094 0.317 0.000 1.028 187 V CA -0.412 62.027 62.300 0.232 0.000 0.851 187 V CB 0.988 32.905 31.823 0.156 0.000 1.000 187 V HN 0.879 nan 8.190 nan 0.000 0.456 188 Y N 5.128 125.643 120.300 0.357 0.000 2.511 188 Y HA 0.347 4.897 4.550 0.000 0.000 0.332 188 Y C 0.275 176.334 175.900 0.265 0.000 1.177 188 Y CA 0.200 58.528 58.100 0.379 0.000 1.422 188 Y CB 0.529 39.267 38.460 0.465 0.000 1.271 188 Y HN 0.641 nan 8.280 nan 0.000 0.550 189 Q N 5.356 124.732 119.800 -0.708 0.000 2.271 189 Q HA 0.109 4.449 4.340 0.000 0.000 0.268 189 Q C -1.363 174.282 176.000 -0.592 0.000 1.021 189 Q CA -0.801 54.625 55.803 -0.627 0.000 0.802 189 Q CB 1.675 30.185 28.738 -0.381 0.000 1.282 189 Q HN 0.782 nan 8.270 nan 0.000 0.431 190 H N 2.779 121.724 119.070 -0.207 0.000 2.899 190 H HA 0.167 4.723 4.556 0.000 0.000 0.303 190 H C 0.422 175.747 175.328 -0.004 0.000 1.042 190 H CA 0.275 56.302 56.048 -0.034 0.000 1.479 190 H CB 0.835 30.633 29.762 0.061 0.000 1.493 190 H HN 0.578 nan 8.280 nan 0.000 0.534 191 V N 1.352 121.032 119.914 -0.391 0.000 3.426 191 V HA 0.275 4.395 4.120 0.000 0.000 0.279 191 V C 0.404 176.289 176.094 -0.347 0.000 1.544 191 V CA 0.539 62.629 62.300 -0.350 0.000 1.017 191 V CB 0.821 32.566 31.823 -0.131 0.000 0.821 191 V HN 0.695 nan 8.190 nan 0.000 0.432 192 T N -1.099 113.287 114.554 -0.281 0.000 2.693 192 T HA 0.655 5.005 4.350 0.000 0.000 0.304 192 T C -0.233 174.616 174.700 0.248 0.000 1.471 192 T CA 0.853 62.934 62.100 -0.031 0.000 0.993 192 T CB 1.072 69.963 68.868 0.039 0.000 1.554 192 T HN 2.172 nan 8.240 nan 0.000 0.496 193 G N 1.398 110.357 108.800 0.265 0.000 2.603 193 G HA2 0.205 4.165 3.960 0.000 0.000 0.686 193 G HA3 0.205 4.165 3.960 0.000 0.000 0.686 193 G C -1.645 173.504 174.900 0.415 0.000 1.286 193 G CA -0.431 44.872 45.100 0.339 0.000 0.871 193 G HN 0.798 nan 8.290 nan 0.000 0.568 194 E N -0.579 119.800 120.200 0.299 0.000 2.204 194 E HA 0.647 4.997 4.350 0.000 0.000 0.276 194 E C 0.631 177.258 176.600 0.045 0.000 0.974 194 E CA -1.037 55.492 56.400 0.216 0.000 0.815 194 E CB 1.391 31.150 29.700 0.098 0.000 1.119 194 E HN 0.766 nan 8.360 nan 0.000 0.393 195 M N 2.857 122.355 119.600 -0.170 0.000 2.246 195 M HA 0.094 4.574 4.480 0.000 0.000 0.350 195 M C -0.253 175.805 176.300 -0.403 0.000 1.406 195 M CA 1.138 55.978 55.300 -0.767 0.000 1.089 195 M CB 0.204 32.465 32.600 -0.566 0.000 1.782 195 M HN 0.704 nan 8.290 nan 0.000 0.457 196 M N 2.986 122.326 119.600 -0.434 0.000 2.331 196 M HA 0.434 4.914 4.480 0.000 0.000 0.266 196 M C 0.647 176.811 176.300 -0.227 0.000 1.055 196 M CA 0.317 55.469 55.300 -0.246 0.000 1.048 196 M CB 0.645 33.132 32.600 -0.187 0.000 1.460 196 M HN 0.911 nan 8.290 nan 0.000 0.519 197 G N -0.172 108.445 108.800 -0.304 0.000 2.357 197 G HA2 0.181 4.141 3.960 0.000 0.000 0.643 197 G HA3 0.181 4.141 3.960 0.000 0.000 0.643 197 G C -0.670 174.077 174.900 -0.256 0.000 1.358 197 G CA -0.816 44.150 45.100 -0.223 0.000 0.986 197 G HN 0.291 nan 8.290 nan 0.000 0.620 198 G N -0.799 107.894 108.800 -0.178 0.000 2.442 198 G HA2 0.564 4.524 3.960 0.000 0.000 0.249 198 G HA3 0.564 4.524 3.960 0.000 0.000 0.249 198 G C -0.459 174.357 174.900 -0.139 0.000 1.263 198 G CA 0.180 45.173 45.100 -0.179 0.000 0.846 198 G HN 1.257 nan 8.290 nan 0.000 0.555 199 H N 0.583 119.412 119.070 -0.401 0.000 2.744 199 H HA 0.599 5.155 4.556 0.000 0.000 0.339 199 H C -0.101 175.118 175.328 -0.182 0.000 1.004 199 H CA -0.178 55.657 56.048 -0.354 0.000 1.257 199 H CB 1.327 30.700 29.762 -0.649 0.000 1.552 199 H HN 0.697 nan 8.280 nan 0.000 0.522 200 A N 4.510 127.119 122.820 -0.351 0.000 2.327 200 A HA 0.618 4.938 4.320 0.000 0.000 0.283 200 A C -0.573 176.819 177.584 -0.321 0.000 1.127 200 A CA -0.062 51.861 52.037 -0.190 0.000 0.810 200 A CB -0.264 18.726 19.000 -0.017 0.000 1.066 200 A HN 0.671 nan 8.150 nan 0.000 0.492 201 I N -1.289 119.223 120.570 -0.096 0.000 3.458 201 I HA 0.702 4.872 4.170 0.000 0.000 0.316 201 I C -0.357 175.751 176.117 -0.016 0.000 1.202 201 I CA -1.096 60.165 61.300 -0.065 0.000 0.929 201 I CB 1.532 39.588 38.000 0.094 0.000 1.340 201 I HN 0.624 nan 8.210 nan 0.000 0.481 202 R N 1.239 121.727 120.500 -0.019 0.000 2.393 202 R HA 0.756 5.096 4.340 0.000 0.000 0.315 202 R C -1.666 174.641 176.300 0.011 0.000 0.952 202 R CA -0.523 55.582 56.100 0.009 0.000 0.842 202 R CB 1.031 31.339 30.300 0.013 0.000 1.163 202 R HN 0.749 nan 8.270 nan 0.000 0.450 203 I N 7.409 127.988 120.570 0.014 0.000 2.315 203 I HA 0.148 4.318 4.170 0.000 0.000 0.291 203 I C 0.724 176.941 176.117 0.166 0.000 1.006 203 I CA -0.420 60.902 61.300 0.036 0.000 1.265 203 I CB 1.458 39.391 38.000 -0.111 0.000 1.387 203 I HN 0.680 nan 8.210 nan 0.000 0.475 204 L N 3.780 125.153 121.223 0.250 0.000 3.184 204 L HA 0.801 5.141 4.340 0.000 0.000 0.283 204 L C 0.286 177.386 176.870 0.385 0.000 1.218 204 L CA -0.288 54.738 54.840 0.311 0.000 1.028 204 L CB 0.456 42.673 42.059 0.262 0.000 1.400 204 L HN 0.658 nan 8.230 nan 0.000 0.591 205 G N -0.403 108.695 108.800 0.496 0.000 2.317 205 G HA2 0.393 4.353 3.960 0.000 0.000 0.293 205 G HA3 0.393 4.353 3.960 0.000 0.000 0.293 205 G C -2.550 172.747 174.900 0.661 0.000 1.287 205 G CA -0.158 45.231 45.100 0.483 0.000 0.850 205 G HN 0.453 nan 8.290 nan 0.000 0.515 206 W N -1.538 119.891 121.300 0.216 0.000 3.005 206 W HA 0.882 5.542 4.660 0.000 0.000 0.343 206 W C 0.068 176.348 176.519 -0.399 0.000 1.243 206 W CA -0.661 56.596 57.345 -0.146 0.000 1.186 206 W CB 0.929 30.226 29.460 -0.272 0.000 1.453 206 W HN 1.848 nan 8.180 nan 0.000 0.575 207 G N -0.428 107.951 108.800 -0.701 0.000 2.427 207 G HA2 0.569 4.529 3.960 0.000 0.000 0.306 207 G HA3 0.569 4.529 3.960 0.000 0.000 0.306 207 G C -2.422 172.034 174.900 -0.740 0.000 1.280 207 G CA -0.461 44.254 45.100 -0.642 0.000 0.837 207 G HN 1.103 nan 8.290 nan 0.000 0.482 208 V N 0.234 120.018 119.914 -0.216 0.000 2.686 208 V HA 0.714 4.834 4.120 0.000 0.000 0.306 208 V C -0.774 175.480 176.094 0.266 0.000 1.065 208 V CA -0.636 61.678 62.300 0.023 0.000 0.894 208 V CB 1.842 33.666 31.823 0.000 0.000 1.004 208 V HN 0.842 nan 8.190 nan 0.000 0.424 209 E N 3.661 124.059 120.200 0.329 0.000 2.241 209 E HA 0.389 4.739 4.350 0.000 0.000 0.263 209 E C -0.460 176.212 176.600 0.119 0.000 0.882 209 E CA -0.538 55.992 56.400 0.216 0.000 0.769 209 E CB 0.923 30.719 29.700 0.161 0.000 1.185 209 E HN 0.734 nan 8.360 nan 0.000 0.415 210 N N 3.208 121.952 118.700 0.073 0.000 2.727 210 N HA -0.235 4.505 4.740 0.000 0.000 0.249 210 N C 0.618 176.153 175.510 0.042 0.000 1.048 210 N CA 1.417 54.494 53.050 0.045 0.000 0.714 210 N CB -1.354 37.154 38.487 0.035 0.000 0.959 210 N HN 0.984 nan 8.380 nan 0.000 0.544 211 G N -2.220 106.606 108.800 0.043 0.000 2.184 211 G HA2 -0.340 3.620 3.960 0.000 0.000 0.264 211 G HA3 -0.340 3.620 3.960 0.000 0.000 0.264 211 G C 0.200 175.117 174.900 0.029 0.000 0.975 211 G CA 0.911 46.027 45.100 0.027 0.000 0.642 211 G HN 0.520 nan 8.290 nan 0.000 0.536 212 T N 4.033 118.623 114.554 0.059 0.000 2.744 212 T HA 0.557 4.907 4.350 0.000 0.000 0.291 212 T C -2.116 172.639 174.700 0.092 0.000 0.957 212 T CA -0.779 61.358 62.100 0.062 0.000 1.002 212 T CB 2.552 71.466 68.868 0.076 0.000 0.919 212 T HN 0.215 nan 8.240 nan 0.000 0.468 213 P HA 0.292 nan 4.420 nan 0.000 0.275 213 P C -1.361 175.911 177.300 -0.046 0.000 1.228 213 P CA -0.335 62.708 63.100 -0.095 0.000 0.786 213 P CB 0.518 32.114 31.700 -0.175 0.000 0.927 214 Y N -0.875 119.356 120.300 -0.114 0.000 2.655 214 Y HA 0.718 5.268 4.550 0.000 0.000 0.336 214 Y C -1.746 174.090 175.900 -0.107 0.000 1.154 214 Y CA -1.607 56.448 58.100 -0.075 0.000 1.055 214 Y CB 0.739 39.240 38.460 0.067 0.000 1.295 214 Y HN 0.283 nan 8.280 nan 0.000 0.465 215 W N 2.331 123.854 121.300 0.372 0.000 2.551 215 W HA 0.617 5.277 4.660 0.000 0.000 0.330 215 W C -1.099 175.642 176.519 0.369 0.000 1.063 215 W CA -0.923 56.596 57.345 0.290 0.000 1.222 215 W CB 1.984 31.535 29.460 0.152 0.000 1.349 215 W HN 0.547 nan 8.180 nan 0.000 0.536 216 L N 4.721 126.295 121.223 0.585 0.000 2.265 216 L HA 0.628 4.968 4.340 0.000 0.000 0.288 216 L C -0.717 176.260 176.870 0.178 0.000 1.058 216 L CA -0.358 54.697 54.840 0.358 0.000 0.809 216 L CB 0.331 42.580 42.059 0.317 0.000 1.179 216 L HN 0.210 nan 8.230 nan 0.000 0.429 217 V N 4.395 124.250 119.914 -0.098 0.000 2.735 217 V HA 0.812 4.932 4.120 0.000 0.000 0.310 217 V C -0.034 175.959 176.094 -0.168 0.000 1.061 217 V CA -0.646 61.463 62.300 -0.319 0.000 0.913 217 V CB 1.570 32.755 31.823 -1.063 0.000 1.005 217 V HN 0.937 nan 8.190 nan 0.000 0.428 218 A N 2.908 125.692 122.820 -0.060 0.000 2.276 218 A HA 0.690 5.010 4.320 0.000 0.000 0.316 218 A C -0.176 177.358 177.584 -0.084 0.000 1.229 218 A CA -0.386 51.526 52.037 -0.209 0.000 0.851 218 A CB 0.481 19.317 19.000 -0.273 0.000 1.165 218 A HN 0.758 nan 8.150 nan 0.000 0.513 219 N N 0.716 119.418 118.700 0.004 0.000 2.458 219 N HA 0.352 5.092 4.740 0.000 0.000 0.271 219 N C 0.483 175.838 175.510 -0.258 0.000 1.210 219 N CA 0.189 53.178 53.050 -0.102 0.000 0.978 219 N CB 1.332 39.645 38.487 -0.290 0.000 1.206 219 N HN 0.551 nan 8.380 nan 0.000 0.536 220 S N 0.043 115.496 115.700 -0.413 0.000 2.525 220 S HA 0.274 4.744 4.470 0.000 0.000 0.242 220 S C -0.565 173.870 174.600 -0.274 0.000 1.164 220 S CA -0.694 57.291 58.200 -0.358 0.000 1.154 220 S CB -0.533 62.389 63.200 -0.462 0.000 0.875 220 S HN 0.511 nan 8.310 nan 0.000 0.482 221 W N 2.476 123.491 121.300 -0.475 0.000 2.390 221 W HA 0.522 5.182 4.660 0.000 0.000 0.397 221 W C 0.650 177.070 176.519 -0.165 0.000 0.839 221 W CA -1.641 55.251 57.345 -0.755 0.000 2.576 221 W CB -1.472 27.447 29.460 -0.901 0.000 1.346 221 W HN 0.443 nan 8.180 nan 0.000 0.708 222 N N -0.129 118.639 118.700 0.114 0.000 6.535 222 N HA -0.230 4.510 4.740 0.000 0.000 0.409 222 N C 1.085 176.724 175.510 0.214 0.000 0.975 222 N CA 1.886 55.034 53.050 0.163 0.000 1.813 222 N CB -0.550 38.060 38.487 0.206 0.000 0.751 222 N HN 0.138 nan 8.380 nan 0.000 0.467 223 T N -2.440 112.220 114.554 0.177 0.000 3.100 223 T HA 0.030 4.380 4.350 0.000 0.000 0.253 223 T C 0.889 175.704 174.700 0.191 0.000 1.118 223 T CA 1.277 63.486 62.100 0.182 0.000 1.058 223 T CB -0.187 68.767 68.868 0.144 0.000 0.953 223 T HN 0.567 nan 8.240 nan 0.000 0.515 224 D N -0.839 119.681 120.400 0.201 0.000 2.328 224 D HA 0.078 4.718 4.640 0.000 0.000 0.221 224 D C 0.030 176.447 176.300 0.195 0.000 1.072 224 D CA -0.734 53.361 54.000 0.158 0.000 0.850 224 D CB -0.454 40.419 40.800 0.121 0.000 0.922 224 D HN 0.646 nan 8.370 nan 0.000 0.516 225 W N 1.520 122.913 121.300 0.155 0.000 2.496 225 W HA 0.494 5.154 4.660 0.000 0.000 0.327 225 W C 1.021 177.663 176.519 0.205 0.000 1.086 225 W CA 0.790 58.254 57.345 0.198 0.000 1.222 225 W CB 1.240 30.890 29.460 0.317 0.000 1.304 225 W HN 0.242 nan 8.180 nan 0.000 0.547 226 G N 3.689 111.685 108.800 -1.341 0.000 2.574 226 G HA2 -0.365 3.595 3.960 0.000 0.000 0.286 226 G HA3 -0.365 3.595 3.960 0.000 0.000 0.286 226 G C -0.450 174.275 174.900 -0.291 0.000 1.212 226 G CA 0.648 45.096 45.100 -1.087 0.000 0.979 226 G HN 0.759 nan 8.290 nan 0.000 0.557 227 D N 2.170 122.593 120.400 0.039 0.000 2.524 227 D HA 0.346 4.986 4.640 0.000 0.000 0.222 227 D C 1.007 177.455 176.300 0.248 0.000 1.142 227 D CA 0.114 54.188 54.000 0.123 0.000 0.973 227 D CB -1.187 39.742 40.800 0.216 0.000 1.025 227 D HN 0.451 nan 8.370 nan 0.000 0.519 228 N N 2.657 121.467 118.700 0.182 0.000 2.725 228 N HA -0.214 4.526 4.740 0.000 0.000 0.249 228 N C 1.020 176.733 175.510 0.339 0.000 1.103 228 N CA 1.254 54.455 53.050 0.251 0.000 0.707 228 N CB -1.193 37.453 38.487 0.265 0.000 1.043 228 N HN 0.725 nan 8.380 nan 0.000 0.553 229 G N -2.230 106.765 108.800 0.325 0.000 2.213 229 G HA2 -0.311 3.650 3.960 0.000 0.000 0.236 229 G HA3 -0.311 3.650 3.960 0.000 0.000 0.236 229 G C 0.042 175.093 174.900 0.251 0.000 0.991 229 G CA 0.353 45.633 45.100 0.300 0.000 0.629 229 G HN 0.349 nan 8.290 nan 0.000 0.517 230 F N 0.463 120.626 119.950 0.355 0.000 2.457 230 F HA 0.839 5.366 4.527 -0.000 0.000 0.330 230 F C 0.479 176.546 175.800 0.445 0.000 1.069 230 F CA -0.586 57.606 58.000 0.321 0.000 1.009 230 F CB 1.248 40.340 39.000 0.153 0.000 1.276 230 F HN 0.262 nan 8.300 nan 0.000 0.492 231 F N -1.512 118.644 119.950 0.343 0.000 2.711 231 F HA 0.716 5.243 4.527 0.000 0.000 0.313 231 F C -1.883 173.946 175.800 0.048 0.000 1.141 231 F CA -1.475 56.516 58.000 -0.015 0.000 0.941 231 F CB 1.533 40.224 39.000 -0.516 0.000 1.349 231 F HN 0.223 nan 8.300 nan 0.000 0.464 232 K N 2.286 122.729 120.400 0.072 0.000 2.270 232 K HA 0.739 5.059 4.320 0.000 0.000 0.255 232 K C -1.597 175.193 176.600 0.317 0.000 0.936 232 K CA -0.823 55.507 56.287 0.071 0.000 0.809 232 K CB 2.854 35.210 32.500 -0.240 0.000 1.131 232 K HN 0.794 nan 8.250 nan 0.000 0.427 233 I N 2.954 123.754 120.570 0.384 0.000 2.686 233 I HA 0.240 4.410 4.170 0.000 0.000 0.295 233 I C -0.975 175.385 176.117 0.405 0.000 1.114 233 I CA -1.441 60.147 61.300 0.479 0.000 1.038 233 I CB 1.509 39.819 38.000 0.517 0.000 1.238 233 I HN 0.543 nan 8.210 nan 0.000 0.420 234 L N 6.857 128.235 121.223 0.258 0.000 2.653 234 L HA 0.047 4.387 4.340 0.000 0.000 0.288 234 L C -0.087 176.904 176.870 0.201 0.000 1.243 234 L CA 1.109 56.022 54.840 0.121 0.000 0.906 234 L CB 0.047 42.015 42.059 -0.151 0.000 1.154 234 L HN 0.709 nan 8.230 nan 0.000 0.498 235 R N 3.528 124.025 120.500 -0.006 0.000 2.711 235 R HA 0.660 5.000 4.340 0.000 0.000 0.284 235 R C 0.594 176.826 176.300 -0.114 0.000 0.968 235 R CA 0.097 56.063 56.100 -0.223 0.000 0.924 235 R CB 1.332 31.035 30.300 -0.996 0.000 1.162 235 R HN 0.890 nan 8.270 nan 0.000 0.465 236 G N 1.935 110.742 108.800 0.011 0.000 2.213 236 G HA2 -0.236 3.724 3.960 0.000 0.000 0.226 236 G HA3 -0.236 3.724 3.960 0.000 0.000 0.226 236 G C 0.210 175.155 174.900 0.074 0.000 0.992 236 G CA 0.261 45.365 45.100 0.006 0.000 0.632 236 G HN 0.585 nan 8.290 nan 0.000 0.511 237 Q N -0.066 119.816 119.800 0.137 0.000 2.089 237 Q HA 0.337 4.677 4.340 0.000 0.000 0.248 237 Q C 0.274 176.387 176.000 0.187 0.000 0.828 237 Q CA 0.109 55.995 55.803 0.139 0.000 1.102 237 Q CB 0.895 29.709 28.738 0.127 0.000 1.221 237 Q HN 0.311 nan 8.270 nan 0.000 0.455 238 D N 1.630 122.160 120.400 0.217 0.000 2.692 238 D HA -0.264 4.376 4.640 0.000 0.000 0.233 238 D C -0.560 175.874 176.300 0.224 0.000 1.172 238 D CA 0.666 54.790 54.000 0.206 0.000 0.636 238 D CB -0.853 40.026 40.800 0.133 0.000 1.028 238 D HN 0.475 nan 8.370 nan 0.000 0.419 239 H N 0.106 119.292 119.070 0.193 0.000 3.004 239 H HA 0.131 4.687 4.556 0.000 0.000 0.316 239 H C 1.227 176.697 175.328 0.236 0.000 1.014 239 H CA 1.095 57.258 56.048 0.192 0.000 1.454 239 H CB 0.322 30.199 29.762 0.192 0.000 1.472 239 H HN 0.495 nan 8.280 nan 0.000 0.571 240 C N 3.269 122.428 119.300 -0.234 0.000 4.265 240 C HA -0.223 4.238 4.460 0.000 0.000 0.287 240 C C 1.636 176.717 174.990 0.151 0.000 1.451 240 C CA 1.171 60.189 59.018 0.001 0.000 1.966 240 C CB -2.227 25.636 27.740 0.205 0.000 1.302 240 C HN 1.242 nan 8.230 nan 0.000 0.794 241 G N -0.894 107.980 108.800 0.124 0.000 2.143 241 G HA2 -0.308 3.652 3.960 0.000 0.000 0.249 241 G HA3 -0.308 3.652 3.960 0.000 0.000 0.249 241 G C 0.457 175.437 174.900 0.134 0.000 0.981 241 G CA 0.448 45.620 45.100 0.121 0.000 0.665 241 G HN 0.951 nan 8.290 nan 0.000 0.528 242 I N 0.529 121.200 120.570 0.168 0.000 2.530 242 I HA 0.017 4.187 4.170 0.000 0.000 0.257 242 I C 1.917 177.997 176.117 -0.062 0.000 1.179 242 I CA 2.294 63.646 61.300 0.086 0.000 1.440 242 I CB 0.006 38.065 38.000 0.098 0.000 1.087 242 I HN 0.428 nan 8.210 nan 0.000 0.440 243 E N -1.361 118.843 120.200 0.006 0.000 2.476 243 E HA 0.060 4.410 4.350 0.000 0.000 0.196 243 E C 1.819 178.411 176.600 -0.014 0.000 1.029 243 E CA 0.571 56.947 56.400 -0.040 0.000 0.896 243 E CB 0.130 29.886 29.700 0.092 0.000 1.012 243 E HN 0.528 nan 8.360 nan 0.000 0.475 244 S N -0.019 115.687 115.700 0.011 0.000 2.517 244 S HA 0.096 4.566 4.470 0.000 0.000 0.214 244 S C 1.025 175.628 174.600 0.005 0.000 0.991 244 S CA -0.068 58.142 58.200 0.017 0.000 0.906 244 S CB 0.359 63.582 63.200 0.039 0.000 0.789 244 S HN 0.002 nan 8.310 nan 0.000 0.513 245 E N 1.638 121.834 120.200 -0.005 0.000 3.306 245 E HA 0.305 4.655 4.350 0.000 0.000 0.197 245 E C -0.968 175.608 176.600 -0.040 0.000 0.980 245 E CA -0.138 56.259 56.400 -0.005 0.000 1.259 245 E CB 1.384 31.100 29.700 0.027 0.000 1.112 245 E HN 0.279 nan 8.360 nan 0.000 0.458 246 V N 1.390 121.258 119.914 -0.077 0.000 2.555 246 V HA 0.193 4.314 4.120 0.000 0.000 0.286 246 V C 0.411 176.400 176.094 -0.174 0.000 1.044 246 V CA -0.192 62.030 62.300 -0.130 0.000 1.026 246 V CB 1.335 33.067 31.823 -0.151 0.000 0.981 246 V HN -0.050 nan 8.190 nan 0.000 0.480 247 V N 3.676 123.406 119.914 -0.307 0.000 2.925 247 V HA 0.991 5.111 4.120 0.000 0.000 0.311 247 V C 0.107 175.524 176.094 -1.129 0.000 1.104 247 V CA 0.047 62.000 62.300 -0.578 0.000 0.954 247 V CB 1.791 33.282 31.823 -0.553 0.000 1.022 247 V HN 1.149 nan 8.190 nan 0.000 0.427 248 A N 2.096 124.058 122.820 -1.430 0.000 2.594 248 A HA 1.075 5.395 4.320 0.000 0.000 0.307 248 A C -0.291 176.351 177.584 -1.569 0.000 1.203 248 A CA -0.159 50.758 52.037 -1.866 0.000 0.644 248 A CB 1.499 20.023 19.000 -0.794 0.000 1.349 248 A HN 2.058 nan 8.150 nan 0.000 0.510 249 G N -1.208 107.161 108.800 -0.719 0.000 2.368 249 G HA2 0.534 4.494 3.960 0.000 0.000 0.293 249 G HA3 0.534 4.494 3.960 0.000 0.000 0.293 249 G C -1.845 173.308 174.900 0.422 0.000 1.467 249 G CA -0.550 44.492 45.100 -0.097 0.000 0.804 249 G HN 0.754 nan 8.290 nan 0.000 0.535 250 I N 1.196 122.023 120.570 0.428 0.000 2.377 250 I HA 0.376 4.546 4.170 0.000 0.000 0.293 250 I C -2.261 173.955 176.117 0.165 0.000 0.987 250 I CA -2.600 58.844 61.300 0.240 0.000 1.185 250 I CB 1.420 39.498 38.000 0.129 0.000 1.341 250 I HN 0.101 nan 8.210 nan 0.000 0.455 251 P HA 0.217 nan 4.420 nan 0.000 0.271 251 P C -0.080 177.168 177.300 -0.086 0.000 1.218 251 P CA -0.335 62.823 63.100 0.097 0.000 0.780 251 P CB 0.889 32.731 31.700 0.237 0.000 0.901 252 R N 0.000 120.488 120.500 -0.020 0.000 2.786 252 R HA 0.000 4.340 4.340 0.000 0.000 0.208 252 R CA 0.000 56.139 56.100 0.065 0.000 0.921 252 R CB 0.000 30.326 30.300 0.044 0.000 0.687 252 R HN 0.000 nan 8.270 nan 0.000 0.535