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 3dwt_1_H DATA FIRST_RESID 2 DATA SEQUENCE VQLVESGGGS VQAGGSLRLS cTASGGSXXS YSTFSLGWFR QAPGQEREAV DATA SEQUENCE AAIASMGGLT YYADSVKGRF TISRDNAKNT VTLQMNNLKP EDTAIYYcAA DATA SEQUENCE VRGYFMRLPS SHNFRYWGQG TQVTVSSR 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.880 176.094 -0.357 0.000 1.182 2 V CA 0.000 62.078 62.300 -0.370 0.000 1.235 2 V CB 0.000 31.510 31.823 -0.522 0.000 1.184 3 Q N 0.330 119.962 119.800 -0.280 0.000 2.575 3 Q HA 0.812 5.152 4.340 -0.001 0.000 0.290 3 Q C -2.099 173.837 176.000 -0.107 0.000 0.963 3 Q CA -1.075 54.640 55.803 -0.147 0.000 0.783 3 Q CB 2.685 31.386 28.738 -0.061 0.000 1.467 3 Q HN 0.840 nan 8.270 nan 0.000 0.402 4 L N 1.449 122.654 121.223 -0.031 0.000 2.376 4 L HA 0.668 5.007 4.340 -0.001 0.000 0.275 4 L C -0.974 175.911 176.870 0.025 0.000 0.987 4 L CA -1.094 53.738 54.840 -0.012 0.000 0.828 4 L CB 2.134 44.189 42.059 -0.007 0.000 1.249 4 L HN 0.484 nan 8.230 nan 0.000 0.409 5 V N 2.188 122.115 119.914 0.020 0.000 2.547 5 V HA 0.384 4.503 4.120 -0.001 0.000 0.299 5 V C -0.136 176.001 176.094 0.071 0.000 1.040 5 V CA -0.715 61.612 62.300 0.045 0.000 0.913 5 V CB 1.907 33.746 31.823 0.027 0.000 0.992 5 V HN 0.694 nan 8.190 nan 0.000 0.449 6 E N 2.383 122.648 120.200 0.107 0.000 2.166 6 E HA 0.712 5.062 4.350 -0.001 0.000 0.275 6 E C -0.031 176.651 176.600 0.137 0.000 0.941 6 E CA -0.240 56.264 56.400 0.174 0.000 0.784 6 E CB 1.756 31.604 29.700 0.247 0.000 1.115 6 E HN 0.887 nan 8.360 nan 0.000 0.399 7 S N 1.401 117.186 115.700 0.142 0.000 2.747 7 S HA 0.849 5.318 4.470 -0.001 0.000 0.300 7 S C 0.625 175.249 174.600 0.039 0.000 1.121 7 S CA -0.169 58.075 58.200 0.072 0.000 0.995 7 S CB 1.033 64.265 63.200 0.052 0.000 1.113 7 S HN 0.740 nan 8.310 nan 0.000 0.547 8 G N -1.173 107.620 108.800 -0.012 0.000 2.693 8 G HA2 0.528 4.488 3.960 -0.001 0.000 0.226 8 G HA3 0.528 4.488 3.960 -0.001 0.000 0.226 8 G C 0.839 175.692 174.900 -0.077 0.000 1.354 8 G CA 0.391 45.450 45.100 -0.068 0.000 0.873 8 G HN 2.934 nan 8.290 nan 0.000 0.562 9 G N -2.530 106.189 108.800 -0.134 0.000 2.603 9 G HA2 0.562 4.521 3.960 -0.001 0.000 0.686 9 G HA3 0.562 4.521 3.960 -0.001 0.000 0.686 9 G C 0.838 175.680 174.900 -0.096 0.000 1.286 9 G CA 0.703 45.726 45.100 -0.128 0.000 0.871 9 G HN 3.233 nan 8.290 nan 0.000 0.568 10 G N -1.732 107.020 108.800 -0.080 0.000 2.346 10 G HA2 0.620 4.580 3.960 -0.001 0.000 0.294 10 G HA3 0.620 4.580 3.960 -0.001 0.000 0.294 10 G C -0.159 174.709 174.900 -0.053 0.000 1.294 10 G CA 0.654 45.720 45.100 -0.057 0.000 0.962 10 G HN 2.650 nan 8.290 nan 0.000 0.508 11 S N -1.345 114.332 115.700 -0.039 0.000 2.451 11 S HA 0.817 5.286 4.470 -0.001 0.000 0.301 11 S C -0.419 174.159 174.600 -0.037 0.000 1.116 11 S CA -0.090 58.092 58.200 -0.030 0.000 1.093 11 S CB 1.795 64.985 63.200 -0.015 0.000 1.017 11 S HN 2.129 nan 8.310 nan 0.000 0.482 12 V N 2.457 122.349 119.914 -0.037 0.000 3.078 12 V HA 0.540 4.659 4.120 -0.001 0.000 0.311 12 V C -0.890 175.190 176.094 -0.024 0.000 1.138 12 V CA -0.851 61.426 62.300 -0.039 0.000 1.007 12 V CB 2.202 33.989 31.823 -0.059 0.000 1.045 12 V HN 1.092 nan 8.190 nan 0.000 0.432 13 Q N 2.541 122.328 119.800 -0.021 0.000 2.259 13 Q HA 0.682 5.022 4.340 -0.001 0.000 0.249 13 Q C 0.181 176.175 176.000 -0.010 0.000 0.914 13 Q CA 0.022 55.818 55.803 -0.013 0.000 0.904 13 Q CB 1.500 30.230 28.738 -0.013 0.000 1.213 13 Q HN 1.159 nan 8.270 nan 0.000 0.428 14 A N 2.171 124.990 122.820 -0.002 0.000 2.603 14 A HA 0.302 4.622 4.320 -0.001 0.000 0.235 14 A C 1.168 178.751 177.584 -0.001 0.000 1.035 14 A CA 0.968 53.007 52.037 0.003 0.000 0.755 14 A CB -0.768 18.236 19.000 0.007 0.000 0.954 14 A HN 1.268 nan 8.150 nan 0.000 0.511 15 G N 1.377 110.178 108.800 0.002 0.000 2.225 15 G HA2 -0.014 3.946 3.960 -0.001 0.000 0.254 15 G HA3 -0.014 3.946 3.960 -0.001 0.000 0.254 15 G C 1.023 175.915 174.900 -0.013 0.000 0.988 15 G CA 0.644 45.743 45.100 -0.002 0.000 0.625 15 G HN 2.061 nan 8.290 nan 0.000 0.527 16 G N -0.269 108.519 108.800 -0.021 0.000 2.562 16 G HA2 0.586 4.546 3.960 -0.001 0.000 0.275 16 G HA3 0.586 4.546 3.960 -0.001 0.000 0.275 16 G C 0.242 175.109 174.900 -0.055 0.000 1.196 16 G CA 0.994 46.072 45.100 -0.036 0.000 0.908 16 G HN 1.103 nan 8.290 nan 0.000 0.524 17 S N -1.309 114.347 115.700 -0.073 0.000 2.722 17 S HA 0.806 5.276 4.470 -0.001 0.000 0.292 17 S C -0.714 173.801 174.600 -0.143 0.000 1.135 17 S CA -0.736 57.399 58.200 -0.108 0.000 1.003 17 S CB 0.894 64.036 63.200 -0.097 0.000 1.067 17 S HN 0.619 nan 8.310 nan 0.000 0.546 18 L N 1.573 122.674 121.223 -0.204 0.000 2.643 18 L HA 0.480 4.819 4.340 -0.001 0.000 0.257 18 L C -1.226 175.462 176.870 -0.303 0.000 0.922 18 L CA -0.475 54.224 54.840 -0.235 0.000 0.909 18 L CB 1.882 43.783 42.059 -0.264 0.000 1.424 18 L HN 0.779 nan 8.230 nan 0.000 0.422 19 R N 3.916 124.261 120.500 -0.259 0.000 2.437 19 R HA 0.723 5.062 4.340 -0.001 0.000 0.310 19 R C -1.657 174.467 176.300 -0.292 0.000 0.955 19 R CA -0.542 55.393 56.100 -0.275 0.000 0.851 19 R CB 1.517 31.710 30.300 -0.177 0.000 1.161 19 R HN 0.562 nan 8.270 nan 0.000 0.446 20 L N 2.069 123.040 121.223 -0.420 0.000 2.317 20 L HA 0.493 4.832 4.340 -0.001 0.000 0.281 20 L C -0.117 176.629 176.870 -0.206 0.000 1.024 20 L CA -0.563 54.016 54.840 -0.436 0.000 0.810 20 L CB 2.021 43.518 42.059 -0.936 0.000 1.240 20 L HN 0.551 nan 8.230 nan 0.000 0.427 21 S N 1.489 117.230 115.700 0.068 0.000 2.526 21 S HA 0.608 5.077 4.470 -0.001 0.000 0.293 21 S C -1.389 173.446 174.600 0.391 0.000 1.092 21 S CA -0.490 57.849 58.200 0.232 0.000 0.980 21 S CB 1.625 64.883 63.200 0.097 0.000 1.048 21 S HN 0.711 nan 8.310 nan 0.000 0.483 22 c N 3.954 122.774 118.600 0.365 0.000 2.481 22 c HA 0.825 5.395 4.570 -0.001 0.000 0.324 22 c C -0.527 173.608 174.090 0.076 0.000 1.170 22 c CA -0.055 56.388 56.329 0.189 0.000 1.361 22 c CB 0.279 42.786 42.510 -0.004 0.000 1.977 22 c HN 0.899 nan 8.230 nan 0.000 0.459 23 T N 4.418 118.986 114.554 0.024 0.000 2.863 23 T HA 0.758 5.108 4.350 -0.001 0.000 0.285 23 T C -0.188 174.479 174.700 -0.054 0.000 1.009 23 T CA -0.249 61.825 62.100 -0.043 0.000 0.989 23 T CB 1.691 70.526 68.868 -0.054 0.000 1.004 23 T HN 1.084 nan 8.240 nan 0.000 0.455 24 A N 2.313 125.076 122.820 -0.094 0.000 2.305 24 A HA 0.806 5.126 4.320 -0.001 0.000 0.322 24 A C 0.215 177.729 177.584 -0.117 0.000 1.187 24 A CA -0.663 51.316 52.037 -0.097 0.000 0.825 24 A CB 0.504 19.460 19.000 -0.073 0.000 1.164 24 A HN 0.925 nan 8.150 nan 0.000 0.498 25 S N 0.749 116.383 115.700 -0.110 0.000 2.570 25 S HA 0.747 5.216 4.470 -0.001 0.000 0.286 25 S C 0.154 174.699 174.600 -0.092 0.000 1.099 25 S CA -0.165 57.981 58.200 -0.090 0.000 0.913 25 S CB 1.205 64.367 63.200 -0.063 0.000 1.085 25 S HN 2.561 nan 8.310 nan 0.000 0.480 26 G N 0.574 109.334 108.800 -0.066 0.000 2.349 26 G HA2 0.359 4.319 3.960 -0.001 0.000 0.223 26 G HA3 0.359 4.319 3.960 -0.001 0.000 0.223 26 G C 0.307 175.175 174.900 -0.054 0.000 0.736 26 G CA 0.014 45.085 45.100 -0.050 0.000 1.073 26 G HN 1.590 nan 8.290 nan 0.000 0.308 27 G N 0.330 109.113 108.800 -0.028 0.000 2.772 27 G HA2 1.042 5.002 3.960 -0.001 0.000 0.284 27 G HA3 1.042 5.002 3.960 -0.001 0.000 0.284 27 G C -0.065 174.862 174.900 0.044 0.000 1.217 27 G CA 0.675 45.777 45.100 0.004 0.000 0.831 27 G HN 2.010 nan 8.290 nan 0.000 0.523 32 Y N 3.667 123.996 120.300 0.048 0.000 2.163 32 Y HA -0.022 4.527 4.550 -0.001 0.000 0.288 32 Y C 2.591 178.578 175.900 0.144 0.000 1.136 32 Y CA 2.836 60.923 58.100 -0.021 0.000 1.147 32 Y CB -0.512 37.907 38.460 -0.068 0.000 0.987 32 Y HN 0.815 nan 8.280 nan 0.000 0.509 33 S N -1.919 113.879 115.700 0.163 0.000 2.520 33 S HA -0.182 4.287 4.470 -0.001 0.000 0.249 33 S C 1.591 176.238 174.600 0.079 0.000 0.983 33 S CA 1.507 59.762 58.200 0.092 0.000 0.958 33 S CB -1.009 62.254 63.200 0.105 0.000 0.750 33 S HN 0.483 nan 8.310 nan 0.000 0.527 34 T N 1.156 115.815 114.554 0.175 0.000 3.088 34 T HA 0.307 4.657 4.350 -0.001 0.000 0.259 34 T C -0.063 174.658 174.700 0.035 0.000 1.122 34 T CA 0.256 62.428 62.100 0.121 0.000 1.095 34 T CB -0.245 68.709 68.868 0.143 0.000 0.930 34 T HN 0.367 nan 8.240 nan 0.000 0.508 35 F N 1.197 121.030 119.950 -0.194 0.000 2.440 35 F HA 0.602 5.129 4.527 -0.001 0.000 0.328 35 F C 0.588 176.255 175.800 -0.222 0.000 1.070 35 F CA -1.632 56.245 58.000 -0.205 0.000 1.011 35 F CB 1.258 40.109 39.000 -0.247 0.000 1.226 35 F HN -0.279 nan 8.300 nan 0.000 0.491 36 S N 1.967 117.667 115.700 0.001 0.000 2.502 36 S HA 0.788 5.257 4.470 -0.001 0.000 0.304 36 S C -0.821 173.921 174.600 0.236 0.000 1.097 36 S CA -0.599 57.557 58.200 -0.073 0.000 1.045 36 S CB 1.092 64.009 63.200 -0.471 0.000 1.019 36 S HN 0.357 nan 8.310 nan 0.000 0.481 37 L N 1.793 123.185 121.223 0.282 0.000 2.319 37 L HA 0.959 5.299 4.340 -0.001 0.000 0.267 37 L C 0.446 177.531 176.870 0.358 0.000 1.011 37 L CA -0.556 54.482 54.840 0.330 0.000 0.818 37 L CB 1.903 44.020 42.059 0.097 0.000 1.316 37 L HN 0.770 nan 8.230 nan 0.000 0.432 38 G N -0.074 108.710 108.800 -0.028 0.000 2.766 38 G HA2 0.481 4.441 3.960 -0.001 0.000 0.297 38 G HA3 0.481 4.441 3.960 -0.001 0.000 0.297 38 G C -2.422 172.336 174.900 -0.236 0.000 1.431 38 G CA -0.507 44.531 45.100 -0.103 0.000 1.042 38 G HN 0.386 nan 8.290 nan 0.000 0.542 39 W N 1.208 122.520 121.300 0.020 0.000 2.338 39 W HA 0.703 5.363 4.660 -0.000 0.000 0.307 39 W C -0.592 175.983 176.519 0.093 0.000 1.167 39 W CA -0.390 57.050 57.345 0.158 0.000 1.208 39 W CB 1.307 30.901 29.460 0.223 0.000 1.228 39 W HN 0.281 nan 8.180 nan 0.000 0.499 40 F N 2.308 122.442 119.950 0.307 0.000 2.598 40 F HA 0.678 5.204 4.527 -0.000 0.000 0.327 40 F C 0.410 176.347 175.800 0.227 0.000 1.057 40 F CA -1.583 56.565 58.000 0.246 0.000 0.957 40 F CB 1.661 40.832 39.000 0.285 0.000 1.278 40 F HN 0.266 nan 8.300 nan 0.000 0.484 41 R N 0.731 121.358 120.500 0.212 0.000 2.817 41 R HA 0.730 5.070 4.340 -0.001 0.000 0.268 41 R C -1.901 174.434 176.300 0.058 0.000 1.027 41 R CA -1.063 54.948 56.100 -0.148 0.000 0.928 41 R CB 2.462 32.209 30.300 -0.922 0.000 1.228 41 R HN 0.685 nan 8.270 nan 0.000 0.469 42 Q N 1.247 121.060 119.800 0.021 0.000 2.371 42 Q HA 0.463 4.802 4.340 -0.001 0.000 0.244 42 Q C -1.824 174.207 176.000 0.051 0.000 0.882 42 Q CA -0.458 55.400 55.803 0.092 0.000 0.866 42 Q CB 2.247 31.119 28.738 0.223 0.000 1.399 42 Q HN 0.859 nan 8.270 nan 0.000 0.432 43 A N 4.249 127.087 122.820 0.030 0.000 2.271 43 A HA 0.755 5.075 4.320 -0.001 0.000 0.288 43 A C -2.428 175.180 177.584 0.039 0.000 1.094 43 A CA -1.426 50.632 52.037 0.035 0.000 0.828 43 A CB 0.169 19.186 19.000 0.029 0.000 1.091 43 A HN 0.582 nan 8.150 nan 0.000 0.493 44 P HA 0.321 nan 4.420 nan 0.000 0.265 44 P C 0.929 178.245 177.300 0.025 0.000 1.222 44 P CA 1.779 64.898 63.100 0.032 0.000 0.767 44 P CB 0.630 32.348 31.700 0.030 0.000 0.801 45 G N 2.730 111.543 108.800 0.023 0.000 3.211 45 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.206 45 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.206 45 G C 0.070 174.980 174.900 0.017 0.000 1.418 45 G CA -0.503 44.607 45.100 0.017 0.000 0.958 45 G HN 0.536 nan 8.290 nan 0.000 0.567 46 Q N 1.683 121.494 119.800 0.019 0.000 2.454 46 Q HA 0.455 4.795 4.340 -0.001 0.000 0.247 46 Q C 0.401 176.414 176.000 0.022 0.000 1.028 46 Q CA 0.161 55.976 55.803 0.019 0.000 0.910 46 Q CB 0.755 29.504 28.738 0.019 0.000 1.276 46 Q HN 0.684 nan 8.270 nan 0.000 0.489 47 E N 0.819 121.031 120.200 0.020 0.000 2.620 47 E HA 0.112 4.462 4.350 -0.001 0.000 0.255 47 E C -0.293 176.329 176.600 0.036 0.000 1.346 47 E CA -0.460 55.951 56.400 0.018 0.000 1.013 47 E CB 0.505 30.215 29.700 0.017 0.000 1.131 47 E HN 0.288 nan 8.360 nan 0.000 0.608 48 R N 1.363 121.884 120.500 0.035 0.000 2.234 48 R HA 0.042 4.382 4.340 -0.001 0.000 0.324 48 R C -0.327 176.069 176.300 0.161 0.000 1.054 48 R CA -0.066 56.092 56.100 0.097 0.000 0.912 48 R CB 0.392 30.713 30.300 0.035 0.000 1.030 48 R HN 0.516 nan 8.270 nan 0.000 0.455 49 E N 3.359 123.659 120.200 0.167 0.000 2.249 49 E HA 0.580 4.929 4.350 -0.001 0.000 0.263 49 E C -1.267 175.377 176.600 0.073 0.000 0.950 49 E CA -1.243 55.228 56.400 0.118 0.000 0.827 49 E CB 1.535 31.251 29.700 0.027 0.000 1.220 49 E HN 0.547 nan 8.360 nan 0.000 0.411 50 A N 1.230 123.941 122.820 -0.182 0.000 2.304 50 A HA 0.435 4.755 4.320 -0.001 0.000 0.301 50 A C 0.316 177.717 177.584 -0.305 0.000 1.132 50 A CA -0.668 50.959 52.037 -0.683 0.000 0.819 50 A CB 1.297 19.835 19.000 -0.770 0.000 1.094 50 A HN 0.477 nan 8.150 nan 0.000 0.492 51 V N 0.654 120.428 119.914 -0.234 0.000 2.911 51 V HA 0.528 4.647 4.120 -0.001 0.000 0.237 51 V C 0.873 177.045 176.094 0.131 0.000 1.156 51 V CA 1.427 63.751 62.300 0.041 0.000 1.180 51 V CB 0.121 32.113 31.823 0.282 0.000 0.932 51 V HN 1.317 nan 8.190 nan 0.000 0.483 52 A N -0.693 122.195 122.820 0.113 0.000 2.605 52 A HA 0.904 5.223 4.320 -0.001 0.000 0.294 52 A C -1.177 176.460 177.584 0.088 0.000 1.062 52 A CA 0.177 52.284 52.037 0.115 0.000 0.682 52 A CB 1.469 20.671 19.000 0.337 0.000 1.278 52 A HN 0.809 nan 8.150 nan 0.000 0.410 53 A N 0.598 123.460 122.820 0.069 0.000 2.556 53 A HA 0.873 5.193 4.320 -0.001 0.000 0.294 53 A C -1.298 176.458 177.584 0.286 0.000 1.091 53 A CA -0.307 51.885 52.037 0.257 0.000 0.704 53 A CB 1.246 20.448 19.000 0.337 0.000 1.300 53 A HN 1.891 nan 8.150 nan 0.000 0.406 54 I N 1.120 121.882 120.570 0.320 0.000 2.500 54 I HA 0.627 4.797 4.170 -0.001 0.000 0.286 54 I C 0.150 176.292 176.117 0.042 0.000 1.063 54 I CA -0.569 60.838 61.300 0.179 0.000 1.062 54 I CB 1.410 39.496 38.000 0.143 0.000 1.223 54 I HN 0.938 nan 8.210 nan 0.000 0.435 55 A N 5.141 127.881 122.820 -0.132 0.000 2.351 55 A HA 0.598 4.918 4.320 -0.001 0.000 0.257 55 A C 0.511 177.989 177.584 -0.176 0.000 1.087 55 A CA 0.062 51.807 52.037 -0.486 0.000 0.798 55 A CB 0.529 19.062 19.000 -0.777 0.000 1.033 55 A HN 0.851 nan 8.150 nan 0.000 0.488 56 S N 1.531 117.146 115.700 -0.142 0.000 2.596 56 S HA 0.336 4.805 4.470 -0.001 0.000 0.262 56 S C 0.748 175.411 174.600 0.105 0.000 1.218 56 S CA 0.219 58.417 58.200 -0.003 0.000 0.998 56 S CB -0.432 62.759 63.200 -0.015 0.000 1.060 56 S HN 0.824 nan 8.310 nan 0.000 0.552 57 M N 0.781 120.420 119.600 0.065 0.000 2.056 57 M HA -0.218 4.261 4.480 -0.001 0.000 0.192 57 M C 0.952 177.297 176.300 0.075 0.000 0.222 57 M CA 0.925 56.249 55.300 0.040 0.000 0.354 57 M CB -2.198 30.383 32.600 -0.032 0.000 0.967 57 M HN 1.019 nan 8.290 nan 0.000 0.952 58 G N -2.908 105.964 108.800 0.120 0.000 4.137 58 G HA2 0.383 4.343 3.960 -0.001 0.000 0.194 58 G HA3 0.383 4.343 3.960 -0.001 0.000 0.194 58 G C 0.759 175.721 174.900 0.104 0.000 0.891 58 G CA 0.398 45.586 45.100 0.146 0.000 0.946 58 G HN 0.974 nan 8.290 nan 0.000 0.332 59 G N 0.345 109.197 108.800 0.087 0.000 2.579 59 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.222 59 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.222 59 G C 0.502 175.419 174.900 0.028 0.000 1.201 59 G CA 0.230 45.361 45.100 0.052 0.000 0.710 59 G HN 1.316 nan 8.290 nan 0.000 0.516 60 L N 2.665 123.899 121.223 0.019 0.000 3.187 60 L HA 0.178 4.517 4.340 -0.001 0.000 0.348 60 L C 1.518 178.292 176.870 -0.160 0.000 1.142 60 L CA 1.701 56.490 54.840 -0.084 0.000 0.826 60 L CB -0.449 41.583 42.059 -0.045 0.000 1.209 60 L HN 0.890 nan 8.230 nan 0.000 0.589 61 T N 1.068 115.423 114.554 -0.331 0.000 2.925 61 T HA 0.751 5.100 4.350 -0.001 0.000 0.285 61 T C -0.616 173.632 174.700 -0.752 0.000 1.021 61 T CA -0.796 61.100 62.100 -0.340 0.000 1.042 61 T CB 1.489 70.206 68.868 -0.252 0.000 1.037 61 T HN 0.232 nan 8.240 nan 0.000 0.481 62 Y N -0.248 119.851 120.300 -0.335 0.000 2.499 62 Y HA 0.670 5.220 4.550 -0.000 0.000 0.347 62 Y C -0.935 174.658 175.900 -0.512 0.000 0.987 62 Y CA -1.436 56.506 58.100 -0.263 0.000 1.044 62 Y CB 1.776 40.187 38.460 -0.083 0.000 1.245 62 Y HN 0.689 nan 8.280 nan 0.000 0.461 63 Y N 0.068 120.456 120.300 0.145 0.000 2.512 63 Y HA 0.725 5.275 4.550 -0.000 0.000 0.348 63 Y C 0.138 176.051 175.900 0.022 0.000 0.990 63 Y CA -1.630 56.515 58.100 0.074 0.000 1.033 63 Y CB 1.677 40.163 38.460 0.043 0.000 1.259 63 Y HN 0.761 nan 8.280 nan 0.000 0.461 64 A N 1.329 124.227 122.820 0.129 0.000 2.366 64 A HA 0.152 4.471 4.320 -0.001 0.000 0.249 64 A C 0.817 178.413 177.584 0.021 0.000 1.084 64 A CA -0.128 51.925 52.037 0.028 0.000 0.794 64 A CB 0.161 19.141 19.000 -0.034 0.000 1.034 64 A HN 0.903 nan 8.150 nan 0.000 0.491 65 D N 0.908 121.307 120.400 -0.002 0.000 2.084 65 D HA -0.169 4.471 4.640 -0.001 0.000 0.194 65 D C 2.321 178.582 176.300 -0.065 0.000 0.990 65 D CA 2.180 56.170 54.000 -0.017 0.000 0.826 65 D CB -0.521 40.272 40.800 -0.011 0.000 0.971 65 D HN 0.717 nan 8.370 nan 0.000 0.453 66 S N 0.552 116.201 115.700 -0.084 0.000 2.461 66 S HA -0.159 4.311 4.470 -0.001 0.000 0.246 66 S C 1.917 176.382 174.600 -0.225 0.000 1.007 66 S CA 1.487 59.615 58.200 -0.121 0.000 0.976 66 S CB -0.506 62.630 63.200 -0.106 0.000 0.763 66 S HN 0.267 nan 8.310 nan 0.000 0.508 67 V N -2.955 116.782 119.914 -0.296 0.000 3.432 67 V HA 0.452 4.572 4.120 -0.001 0.000 0.298 67 V C 0.344 176.228 176.094 -0.351 0.000 1.464 67 V CA -0.612 61.352 62.300 -0.560 0.000 1.046 67 V CB -0.525 30.655 31.823 -1.072 0.000 0.887 67 V HN 0.313 nan 8.190 nan 0.000 0.441 68 K N 1.092 121.378 120.400 -0.190 0.000 2.401 68 K HA 0.475 4.795 4.320 -0.001 0.000 0.278 68 K C 1.294 177.781 176.600 -0.188 0.000 1.018 68 K CA 1.190 57.361 56.287 -0.194 0.000 0.981 68 K CB 0.559 33.026 32.500 -0.054 0.000 0.933 68 K HN 0.667 nan 8.250 nan 0.000 0.477 69 G N 4.024 112.678 108.800 -0.243 0.000 2.399 69 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.216 69 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.216 69 G C 1.030 175.870 174.900 -0.100 0.000 1.096 69 G CA 0.272 45.285 45.100 -0.144 0.000 0.650 69 G HN 0.675 nan 8.290 nan 0.000 0.512 70 R N -0.626 119.840 120.500 -0.057 0.000 2.074 70 R HA 0.364 4.704 4.340 -0.001 0.000 0.218 70 R C 0.694 177.114 176.300 0.199 0.000 1.137 70 R CA 0.494 56.644 56.100 0.083 0.000 0.998 70 R CB -0.090 30.311 30.300 0.169 0.000 0.895 70 R HN 0.262 nan 8.270 nan 0.000 0.442 71 F N 1.361 121.201 119.950 -0.183 0.000 2.418 71 F HA 0.219 4.746 4.527 -0.001 0.000 0.341 71 F C 0.317 175.974 175.800 -0.238 0.000 1.120 71 F CA -0.238 57.669 58.000 -0.154 0.000 1.232 71 F CB 1.164 40.139 39.000 -0.042 0.000 1.175 71 F HN -0.178 nan 8.300 nan 0.000 0.569 72 T N 4.521 119.127 114.554 0.087 0.000 3.066 72 T HA 0.366 4.716 4.350 -0.001 0.000 0.318 72 T C -0.565 174.278 174.700 0.238 0.000 0.979 72 T CA -0.407 61.776 62.100 0.139 0.000 1.025 72 T CB 0.923 69.813 68.868 0.037 0.000 1.002 72 T HN 0.490 nan 8.240 nan 0.000 0.453 73 I N 3.744 124.583 120.570 0.449 0.000 2.428 73 I HA 0.704 4.874 4.170 -0.001 0.000 0.296 73 I C 0.071 176.340 176.117 0.253 0.000 0.985 73 I CA 0.088 61.587 61.300 0.331 0.000 1.260 73 I CB 0.787 39.016 38.000 0.380 0.000 1.389 73 I HN 0.778 nan 8.210 nan 0.000 0.484 74 S N 6.954 122.789 115.700 0.225 0.000 2.671 74 S HA 0.755 5.224 4.470 -0.001 0.000 0.277 74 S C -0.971 173.746 174.600 0.196 0.000 1.165 74 S CA -1.044 57.262 58.200 0.177 0.000 0.822 74 S CB 2.102 65.381 63.200 0.131 0.000 1.150 74 S HN 0.866 nan 8.310 nan 0.000 0.479 75 R N -0.158 120.443 120.500 0.168 0.000 2.740 75 R HA 0.661 5.001 4.340 -0.001 0.000 0.273 75 R C -2.150 174.243 176.300 0.155 0.000 0.998 75 R CA -0.720 55.499 56.100 0.198 0.000 0.900 75 R CB 1.627 32.071 30.300 0.240 0.000 1.223 75 R HN 0.609 nan 8.270 nan 0.000 0.466 76 D N 1.621 122.103 120.400 0.137 0.000 2.408 76 D HA 0.179 4.819 4.640 -0.001 0.000 0.261 76 D C -0.295 176.018 176.300 0.021 0.000 1.190 76 D CA -0.443 53.593 54.000 0.059 0.000 0.910 76 D CB 0.983 41.785 40.800 0.004 0.000 1.097 76 D HN 0.548 nan 8.370 nan 0.000 0.522 77 N N 1.890 120.668 118.700 0.131 0.000 2.223 77 N HA -0.153 4.586 4.740 -0.001 0.000 0.185 77 N C 1.629 177.143 175.510 0.007 0.000 1.016 77 N CA 0.947 54.120 53.050 0.203 0.000 0.863 77 N CB 0.151 38.780 38.487 0.237 0.000 0.983 77 N HN 0.494 nan 8.380 nan 0.000 0.429 78 A N 1.550 124.365 122.820 -0.010 0.000 1.877 78 A HA -0.100 4.220 4.320 -0.001 0.000 0.216 78 A C 1.977 179.503 177.584 -0.098 0.000 1.186 78 A CA 1.324 53.340 52.037 -0.035 0.000 0.620 78 A CB -0.211 18.780 19.000 -0.014 0.000 0.822 78 A HN 0.241 nan 8.150 nan 0.000 0.443 79 K N -0.932 119.389 120.400 -0.132 0.000 2.404 79 K HA 0.086 4.406 4.320 -0.001 0.000 0.194 79 K C -0.476 175.936 176.600 -0.315 0.000 1.023 79 K CA 0.239 56.427 56.287 -0.164 0.000 1.094 79 K CB 0.106 32.542 32.500 -0.106 0.000 0.841 79 K HN 0.457 nan 8.250 nan 0.000 0.523 80 N N 1.384 119.741 118.700 -0.573 0.000 2.727 80 N HA -0.131 4.609 4.740 -0.001 0.000 0.251 80 N C -1.515 173.461 175.510 -0.891 0.000 1.040 80 N CA 1.094 53.363 53.050 -1.301 0.000 0.712 80 N CB -1.277 36.729 38.487 -0.801 0.000 0.912 80 N HN 0.080 nan 8.380 nan 0.000 0.545 81 T N -0.777 113.472 114.554 -0.508 0.000 2.952 81 T HA 0.603 4.952 4.350 -0.001 0.000 0.305 81 T C -0.145 174.629 174.700 0.123 0.000 1.064 81 T CA -0.604 61.434 62.100 -0.104 0.000 1.008 81 T CB 2.228 71.065 68.868 -0.052 0.000 1.078 81 T HN -0.044 nan 8.240 nan 0.000 0.459 82 V N 2.628 122.669 119.914 0.213 0.000 2.532 82 V HA 0.734 4.853 4.120 -0.001 0.000 0.295 82 V C 0.083 176.432 176.094 0.425 0.000 1.041 82 V CA -0.613 61.872 62.300 0.307 0.000 0.926 82 V CB 1.828 33.785 31.823 0.224 0.000 0.992 82 V HN 1.002 nan 8.190 nan 0.000 0.457 83 T N 5.096 119.899 114.554 0.415 0.000 2.881 83 T HA 0.585 4.935 4.350 -0.001 0.000 0.290 83 T C -1.090 173.716 174.700 0.178 0.000 1.000 83 T CA -0.306 61.966 62.100 0.287 0.000 0.978 83 T CB 1.582 70.528 68.868 0.131 0.000 0.997 83 T HN 0.449 nan 8.240 nan 0.000 0.443 84 L N 3.633 124.742 121.223 -0.190 0.000 2.319 84 L HA 0.648 4.987 4.340 -0.001 0.000 0.281 84 L C -0.592 176.024 176.870 -0.424 0.000 1.005 84 L CA -0.525 54.056 54.840 -0.432 0.000 0.828 84 L CB 1.668 43.022 42.059 -1.176 0.000 1.227 84 L HN 0.546 nan 8.230 nan 0.000 0.415 85 Q N 5.353 124.986 119.800 -0.278 0.000 2.398 85 Q HA 0.500 4.840 4.340 -0.001 0.000 0.251 85 Q C -1.400 174.346 176.000 -0.424 0.000 0.999 85 Q CA 0.051 55.679 55.803 -0.291 0.000 0.874 85 Q CB 0.972 29.624 28.738 -0.144 0.000 1.215 85 Q HN 0.680 nan 8.270 nan 0.000 0.470 86 M N 4.319 123.528 119.600 -0.650 0.000 2.069 86 M HA 0.319 4.798 4.480 -0.001 0.000 0.349 86 M C 0.279 176.370 176.300 -0.349 0.000 1.194 86 M CA -0.459 54.300 55.300 -0.903 0.000 1.081 86 M CB 0.908 32.707 32.600 -1.335 0.000 1.500 86 M HN 0.549 nan 8.290 nan 0.000 0.438 87 N N 1.517 120.143 118.700 -0.123 0.000 2.240 87 N HA -0.016 4.724 4.740 -0.001 0.000 0.187 87 N C 0.458 175.965 175.510 -0.006 0.000 1.042 87 N CA 0.934 53.950 53.050 -0.056 0.000 0.861 87 N CB 0.125 38.593 38.487 -0.033 0.000 1.026 87 N HN 0.552 nan 8.380 nan 0.000 0.441 88 N N 2.088 120.820 118.700 0.053 0.000 3.229 88 N HA 0.123 4.863 4.740 -0.001 0.000 0.275 88 N C -0.807 174.751 175.510 0.079 0.000 1.225 88 N CA -0.088 52.989 53.050 0.044 0.000 1.119 88 N CB -0.240 38.266 38.487 0.032 0.000 1.392 88 N HN 0.165 nan 8.380 nan 0.000 0.520 89 L N 2.096 123.356 121.223 0.063 0.000 2.499 89 L HA 0.039 4.378 4.340 -0.001 0.000 0.273 89 L C 0.658 177.567 176.870 0.065 0.000 1.195 89 L CA 0.559 55.450 54.840 0.086 0.000 0.882 89 L CB 0.334 42.405 42.059 0.020 0.000 1.133 89 L HN 0.137 nan 8.230 nan 0.000 0.483 90 K N 4.085 124.536 120.400 0.085 0.000 2.328 90 K HA 0.347 4.667 4.320 -0.001 0.000 0.246 90 K C -1.919 174.720 176.600 0.064 0.000 0.955 90 K CA -1.733 54.587 56.287 0.056 0.000 0.817 90 K CB 1.694 34.220 32.500 0.042 0.000 1.208 90 K HN 0.107 nan 8.250 nan 0.000 0.432 91 P HA -0.232 nan 4.420 nan 0.000 0.220 91 P C 0.342 177.678 177.300 0.060 0.000 1.144 91 P CA 1.239 64.368 63.100 0.048 0.000 0.800 91 P CB 0.251 31.970 31.700 0.032 0.000 0.772 92 E N -0.711 119.522 120.200 0.055 0.000 2.338 92 E HA -0.141 4.209 4.350 -0.001 0.000 0.197 92 E C 0.985 177.637 176.600 0.086 0.000 1.007 92 E CA 0.966 57.397 56.400 0.051 0.000 0.849 92 E CB -0.905 28.811 29.700 0.028 0.000 0.774 92 E HN 0.380 nan 8.360 nan 0.000 0.506 93 D N 1.002 121.484 120.400 0.136 0.000 2.323 93 D HA -0.018 4.622 4.640 -0.001 0.000 0.209 93 D C 0.091 176.571 176.300 0.300 0.000 0.973 93 D CA 0.424 54.581 54.000 0.262 0.000 0.874 93 D CB -0.231 40.771 40.800 0.336 0.000 0.930 93 D HN -0.012 nan 8.370 nan 0.000 0.521 94 T N 1.522 116.185 114.554 0.181 0.000 2.831 94 T HA 0.417 4.767 4.350 -0.001 0.000 0.291 94 T C 0.263 175.062 174.700 0.166 0.000 0.981 94 T CA 0.302 62.500 62.100 0.163 0.000 1.174 94 T CB 0.373 69.296 68.868 0.092 0.000 0.929 94 T HN 0.215 nan 8.240 nan 0.000 0.532 95 A N 3.639 126.595 122.820 0.228 0.000 2.402 95 A HA 0.538 4.857 4.320 -0.001 0.000 0.295 95 A C -1.375 176.326 177.584 0.195 0.000 1.001 95 A CA -0.937 51.180 52.037 0.133 0.000 0.592 95 A CB 0.483 19.483 19.000 -0.001 0.000 1.404 95 A HN 0.820 nan 8.150 nan 0.000 0.493 96 I N 0.970 121.572 120.570 0.054 0.000 2.315 96 I HA 0.610 4.780 4.170 -0.001 0.000 0.291 96 I C -1.412 174.622 176.117 -0.139 0.000 1.006 96 I CA -0.562 60.731 61.300 -0.011 0.000 1.265 96 I CB 0.341 38.260 38.000 -0.136 0.000 1.387 96 I HN 0.523 nan 8.210 nan 0.000 0.475 97 Y N 7.207 127.424 120.300 -0.139 0.000 2.326 97 Y HA 0.381 4.931 4.550 -0.001 0.000 0.337 97 Y C -0.604 175.329 175.900 0.055 0.000 1.023 97 Y CA -0.210 57.926 58.100 0.059 0.000 1.143 97 Y CB 0.632 39.183 38.460 0.152 0.000 1.183 97 Y HN 0.402 nan 8.280 nan 0.000 0.485 98 Y N 1.259 121.876 120.300 0.528 0.000 2.419 98 Y HA 0.485 5.035 4.550 -0.001 0.000 0.328 98 Y C 0.188 176.228 175.900 0.233 0.000 1.162 98 Y CA -0.968 57.382 58.100 0.416 0.000 1.174 98 Y CB 1.276 40.005 38.460 0.449 0.000 1.228 98 Y HN 0.615 nan 8.280 nan 0.000 0.473 99 c N 2.379 121.025 118.600 0.078 0.000 2.376 99 c HA 0.957 5.527 4.570 -0.001 0.000 0.335 99 c C -0.287 173.547 174.090 -0.427 0.000 1.229 99 c CA -0.235 55.773 56.329 -0.536 0.000 1.867 99 c CB -0.780 41.370 42.510 -0.600 0.000 2.319 99 c HN 0.902 nan 8.230 nan 0.000 0.515 100 A N 3.490 125.913 122.820 -0.662 0.000 2.572 100 A HA 0.979 5.298 4.320 -0.001 0.000 0.295 100 A C -0.990 176.414 177.584 -0.300 0.000 1.072 100 A CA 0.058 51.607 52.037 -0.812 0.000 0.691 100 A CB 1.412 19.283 19.000 -1.881 0.000 1.291 100 A HN 2.157 nan 8.150 nan 0.000 0.404 101 A N 0.001 122.885 122.820 0.107 0.000 2.549 101 A HA 0.837 5.157 4.320 -0.001 0.000 0.297 101 A C -1.530 176.295 177.584 0.401 0.000 1.061 101 A CA -0.413 51.891 52.037 0.445 0.000 0.690 101 A CB 1.567 20.811 19.000 0.407 0.000 1.287 101 A HN 2.203 nan 8.150 nan 0.000 0.402 102 V N 1.504 121.538 119.914 0.200 0.000 2.932 102 V HA 0.589 4.708 4.120 -0.001 0.000 0.307 102 V C -0.264 175.605 176.094 -0.376 0.000 1.147 102 V CA -0.723 61.476 62.300 -0.168 0.000 0.951 102 V CB 1.953 33.570 31.823 -0.345 0.000 1.031 102 V HN 0.978 nan 8.190 nan 0.000 0.426 103 R N 3.876 123.985 120.500 -0.652 0.000 2.893 103 R HA 0.570 4.910 4.340 -0.001 0.000 0.243 103 R C 0.229 176.274 176.300 -0.424 0.000 1.481 103 R CA 0.939 56.534 56.100 -0.841 0.000 1.250 103 R CB -0.221 29.567 30.300 -0.853 0.000 1.213 103 R HN 1.043 nan 8.270 nan 0.000 0.609 104 G N 1.374 109.983 108.800 -0.319 0.000 2.529 104 G HA2 0.156 4.116 3.960 -0.001 0.000 0.238 104 G HA3 0.156 4.116 3.960 -0.001 0.000 0.238 104 G C -2.222 172.603 174.900 -0.126 0.000 1.207 104 G CA -0.430 44.559 45.100 -0.186 0.000 0.928 104 G HN 0.339 nan 8.290 nan 0.000 0.495 105 Y N -0.569 119.569 120.300 -0.269 0.000 2.624 105 Y HA 0.685 5.235 4.550 -0.001 0.000 0.334 105 Y C -1.804 173.931 175.900 -0.274 0.000 1.155 105 Y CA -1.404 56.469 58.100 -0.379 0.000 1.046 105 Y CB 2.083 40.401 38.460 -0.236 0.000 1.316 105 Y HN 1.104 nan 8.280 nan 0.000 0.457 106 F N 1.882 121.380 119.950 -0.753 0.000 2.719 106 F HA 0.519 5.046 4.527 -0.001 0.000 0.309 106 F C -1.211 174.151 175.800 -0.729 0.000 1.138 106 F CA -1.415 56.261 58.000 -0.540 0.000 0.943 106 F CB 1.038 39.793 39.000 -0.408 0.000 1.304 106 F HN 0.303 nan 8.300 nan 0.000 0.445 107 M N 1.936 121.445 119.600 -0.153 0.000 2.484 107 M HA 0.291 4.770 4.480 -0.001 0.000 0.307 107 M C -0.272 175.774 176.300 -0.423 0.000 1.149 107 M CA 0.167 55.369 55.300 -0.163 0.000 0.972 107 M CB -0.506 32.126 32.600 0.054 0.000 1.400 107 M HN 0.757 nan 8.290 nan 0.000 0.508 108 R N 0.113 120.180 120.500 -0.721 0.000 2.716 108 R HA 0.341 4.681 4.340 -0.001 0.000 0.271 108 R C -1.162 174.661 176.300 -0.795 0.000 1.028 108 R CA -0.852 54.800 56.100 -0.746 0.000 0.883 108 R CB 0.963 31.105 30.300 -0.264 0.000 1.250 108 R HN 0.084 nan 8.270 nan 0.000 0.465 109 L N 4.414 125.384 121.223 -0.422 0.000 2.698 109 L HA 0.176 4.515 4.340 -0.001 0.000 0.272 109 L C -1.682 174.959 176.870 -0.382 0.000 1.154 109 L CA -0.479 54.189 54.840 -0.286 0.000 0.964 109 L CB -0.323 41.688 42.059 -0.078 0.000 1.272 109 L HN 0.575 nan 8.230 nan 0.000 0.483 110 P HA 0.096 nan 4.420 nan 0.000 0.280 110 P C -0.572 176.670 177.300 -0.097 0.000 1.278 110 P CA -0.293 62.509 63.100 -0.495 0.000 0.787 110 P CB 0.572 31.726 31.700 -0.910 0.000 1.163 111 S N -2.130 113.620 115.700 0.084 0.000 2.726 111 S HA 0.308 4.777 4.470 -0.001 0.000 0.308 111 S C 1.358 176.237 174.600 0.466 0.000 1.115 111 S CA -0.475 57.871 58.200 0.244 0.000 0.965 111 S CB 0.844 64.124 63.200 0.134 0.000 1.145 111 S HN 0.359 nan 8.310 nan 0.000 0.532 112 S N 0.976 116.875 115.700 0.331 0.000 2.374 112 S HA -0.172 4.297 4.470 -0.001 0.000 0.227 112 S C 1.607 176.286 174.600 0.132 0.000 1.037 112 S CA 1.584 59.815 58.200 0.053 0.000 1.024 112 S CB -0.869 62.225 63.200 -0.177 0.000 0.861 112 S HN 0.774 nan 8.310 nan 0.000 0.456 113 H N 1.717 120.920 119.070 0.222 0.000 2.456 113 H HA 0.086 4.642 4.556 -0.001 0.000 0.296 113 H C 1.623 177.007 175.328 0.094 0.000 1.079 113 H CA 0.874 57.005 56.048 0.138 0.000 1.322 113 H CB -0.449 29.355 29.762 0.070 0.000 1.388 113 H HN 0.401 nan 8.280 nan 0.000 0.538 114 N N 0.377 119.173 118.700 0.159 0.000 2.494 114 N HA -0.053 4.687 4.740 -0.001 0.000 0.182 114 N C -0.088 175.271 175.510 -0.253 0.000 1.076 114 N CA 0.333 53.334 53.050 -0.082 0.000 0.908 114 N CB 0.110 38.442 38.487 -0.259 0.000 0.967 114 N HN 0.114 nan 8.380 nan 0.000 0.449 115 F N 0.111 120.025 119.950 -0.061 0.000 2.432 115 F HA 0.334 4.860 4.527 -0.001 0.000 0.329 115 F C 1.707 177.449 175.800 -0.097 0.000 1.076 115 F CA -0.961 56.933 58.000 -0.178 0.000 1.018 115 F CB 1.347 40.037 39.000 -0.516 0.000 1.201 115 F HN -0.132 nan 8.300 nan 0.000 0.489 116 R N -0.338 120.162 120.500 -0.000 0.000 2.310 116 R HA 0.252 4.592 4.340 -0.001 0.000 0.199 116 R C -0.803 175.547 176.300 0.083 0.000 0.891 116 R CA 0.088 56.177 56.100 -0.019 0.000 1.060 116 R CB -0.163 29.977 30.300 -0.266 0.000 1.188 116 R HN 0.547 nan 8.270 nan 0.000 0.607 117 Y N 0.326 120.691 120.300 0.109 0.000 2.320 117 Y HA 0.373 4.923 4.550 -0.001 0.000 0.334 117 Y C -0.752 175.104 175.900 -0.073 0.000 1.055 117 Y CA -1.273 56.895 58.100 0.113 0.000 1.143 117 Y CB 1.029 39.573 38.460 0.139 0.000 1.193 117 Y HN -0.077 nan 8.280 nan 0.000 0.477 118 W N 0.764 122.164 121.300 0.167 0.000 2.962 118 W HA 0.634 5.294 4.660 -0.001 0.000 0.341 118 W C 0.144 176.689 176.519 0.044 0.000 1.155 118 W CA -0.877 56.486 57.345 0.031 0.000 1.165 118 W CB 1.348 30.771 29.460 -0.061 0.000 1.435 118 W HN 0.583 nan 8.180 nan 0.000 0.546 119 G N -0.056 108.932 108.800 0.313 0.000 2.537 119 G HA2 0.356 4.316 3.960 -0.001 0.000 0.297 119 G HA3 0.356 4.316 3.960 -0.001 0.000 0.297 119 G C -0.206 174.893 174.900 0.332 0.000 1.310 119 G CA -0.504 44.738 45.100 0.236 0.000 1.027 119 G HN 0.553 nan 8.290 nan 0.000 0.505 120 Q N -0.629 119.331 119.800 0.266 0.000 2.198 120 Q HA 0.377 4.716 4.340 -0.001 0.000 0.209 120 Q C 0.762 176.946 176.000 0.307 0.000 0.848 120 Q CA 0.314 56.282 55.803 0.274 0.000 0.974 120 Q CB 0.855 29.689 28.738 0.160 0.000 1.115 120 Q HN 1.018 nan 8.270 nan 0.000 0.494 121 G N 0.432 109.386 108.800 0.257 0.000 2.619 121 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.686 121 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.686 121 G C -0.637 174.254 174.900 -0.015 0.000 1.256 121 G CA -0.819 44.197 45.100 -0.140 0.000 0.826 121 G HN 0.008 nan 8.290 nan 0.000 0.619 122 T N 0.976 115.500 114.554 -0.049 0.000 3.483 122 T HA 0.457 4.807 4.350 -0.001 0.000 0.329 122 T C -0.262 174.453 174.700 0.026 0.000 1.014 122 T CA -0.476 61.644 62.100 0.032 0.000 1.056 122 T CB 1.670 70.593 68.868 0.091 0.000 1.090 122 T HN 0.922 nan 8.240 nan 0.000 0.460 123 Q N 2.525 122.334 119.800 0.015 0.000 2.313 123 Q HA 0.483 4.823 4.340 -0.001 0.000 0.266 123 Q C -1.077 174.936 176.000 0.021 0.000 0.989 123 Q CA 0.042 55.863 55.803 0.031 0.000 0.890 123 Q CB 0.540 29.290 28.738 0.021 0.000 1.200 123 Q HN 0.509 nan 8.270 nan 0.000 0.396 124 V N 4.290 124.242 119.914 0.063 0.000 2.525 124 V HA 0.465 4.585 4.120 -0.001 0.000 0.299 124 V C -0.782 175.342 176.094 0.049 0.000 1.034 124 V CA -0.707 61.593 62.300 -0.000 0.000 0.863 124 V CB 2.207 33.959 31.823 -0.119 0.000 0.999 124 V HN 0.872 nan 8.190 nan 0.000 0.423 125 T N 4.440 119.000 114.554 0.011 0.000 2.833 125 T HA 0.536 4.886 4.350 -0.001 0.000 0.297 125 T C -0.437 174.269 174.700 0.010 0.000 1.015 125 T CA -0.359 61.755 62.100 0.024 0.000 0.963 125 T CB 1.491 70.369 68.868 0.017 0.000 0.955 125 T HN 0.310 nan 8.240 nan 0.000 0.449 126 V N 4.131 124.061 119.914 0.027 0.000 2.398 126 V HA 0.707 4.826 4.120 -0.001 0.000 0.286 126 V C 0.216 176.322 176.094 0.020 0.000 1.026 126 V CA -0.644 61.667 62.300 0.018 0.000 0.868 126 V CB 1.556 33.399 31.823 0.033 0.000 0.982 126 V HN 1.040 nan 8.190 nan 0.000 0.443 127 S N 2.665 118.372 115.700 0.011 0.000 2.599 127 S HA 0.658 5.127 4.470 -0.001 0.000 0.294 127 S C -0.227 174.378 174.600 0.008 0.000 1.094 127 S CA -0.661 57.545 58.200 0.011 0.000 0.931 127 S CB 1.789 64.994 63.200 0.007 0.000 1.093 127 S HN 0.719 nan 8.310 nan 0.000 0.488 128 S N 0.415 116.120 115.700 0.008 0.000 2.579 128 S HA 0.680 5.150 4.470 -0.001 0.000 0.275 128 S C 0.269 174.871 174.600 0.003 0.000 1.345 128 S CA 0.550 58.754 58.200 0.006 0.000 1.031 128 S CB -0.137 63.067 63.200 0.007 0.000 0.892 128 S HN 1.590 nan 8.310 nan 0.000 0.529 129 R N 0.000 120.501 120.500 0.002 0.000 2.786 129 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 129 R CA 0.000 nan 56.100 nan 0.000 0.921 129 R CB 0.000 nan 30.300 nan 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535