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 1d1j_1_C DATA FIRST_RESID 1 DATA SEQUENCE AGWQSYVDNL MCDGCCQEAA IVGYCDAKYV WAATAGGVFQ SITPIEIDMI DATA SEQUENCE VGKDREGFFT NGLTLGAKKC SVIRDSLYVD GDCTMDIRTK SQGGEPTYNV DATA SEQUENCE AVGRAGRALV IVMGKEGVHG GTLNKKAYEL ALYLRRS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.527 177.584 -0.096 0.000 1.274 1 A CA 0.000 52.008 52.037 -0.048 0.000 0.836 1 A CB 0.000 18.970 19.000 -0.050 0.000 0.831 2 G N -1.918 106.842 108.800 -0.067 0.000 2.580 2 G HA2 0.363 4.324 3.960 0.000 0.000 0.278 2 G HA3 0.363 4.324 3.960 0.000 0.000 0.278 2 G C 0.372 175.257 174.900 -0.024 0.000 1.212 2 G CA 0.044 45.077 45.100 -0.112 0.000 0.939 2 G HN 0.466 nan 8.290 nan 0.000 0.513 3 W N -1.209 120.212 121.300 0.201 0.000 2.425 3 W HA -0.021 4.639 4.660 0.000 0.000 0.277 3 W C 2.764 179.439 176.519 0.260 0.000 1.231 3 W CA 0.556 58.047 57.345 0.244 0.000 1.248 3 W CB 0.219 29.794 29.460 0.193 0.000 1.117 3 W HN 0.518 nan 8.180 nan 0.000 0.568 4 Q N 0.236 120.253 119.800 0.361 0.000 2.170 4 Q HA -0.135 4.205 4.340 0.000 0.000 0.203 4 Q C 2.059 178.183 176.000 0.206 0.000 0.976 4 Q CA 1.850 57.805 55.803 0.254 0.000 0.858 4 Q CB -0.369 28.472 28.738 0.171 0.000 0.907 4 Q HN 0.025 nan 8.270 nan 0.000 0.433 5 S N -0.900 114.908 115.700 0.180 0.000 2.428 5 S HA -0.078 4.392 4.470 0.000 0.000 0.230 5 S C 1.245 175.880 174.600 0.058 0.000 1.014 5 S CA 0.659 58.902 58.200 0.072 0.000 0.957 5 S CB -0.281 62.912 63.200 -0.012 0.000 0.784 5 S HN 0.463 nan 8.310 nan 0.000 0.499 6 Y N 1.179 121.564 120.300 0.141 0.000 2.242 6 Y HA -0.071 4.479 4.550 0.000 0.000 0.291 6 Y C 2.388 178.379 175.900 0.152 0.000 1.137 6 Y CA 0.567 58.778 58.100 0.185 0.000 1.181 6 Y CB -0.525 38.161 38.460 0.377 0.000 0.989 6 Y HN 0.052 nan 8.280 nan 0.000 0.527 7 V N -0.127 119.968 119.914 0.302 0.000 2.358 7 V HA -0.264 3.856 4.120 0.000 0.000 0.246 7 V C 1.825 177.991 176.094 0.119 0.000 1.047 7 V CA 1.969 64.388 62.300 0.198 0.000 1.035 7 V CB -0.525 31.412 31.823 0.189 0.000 0.658 7 V HN 0.340 nan 8.190 nan 0.000 0.452 8 D N 0.267 120.722 120.400 0.092 0.000 2.104 8 D HA -0.207 4.433 4.640 0.000 0.000 0.194 8 D C 2.038 178.345 176.300 0.012 0.000 0.994 8 D CA 1.864 55.888 54.000 0.039 0.000 0.830 8 D CB -0.496 40.315 40.800 0.019 0.000 0.959 8 D HN 0.501 nan 8.370 nan 0.000 0.452 9 N N 0.201 118.894 118.700 -0.012 0.000 2.104 9 N HA -0.123 4.617 4.740 0.000 0.000 0.190 9 N C 1.886 177.393 175.510 -0.005 0.000 1.024 9 N CA 0.863 53.884 53.050 -0.048 0.000 0.853 9 N CB -0.232 38.181 38.487 -0.124 0.000 1.008 9 N HN 0.109 nan 8.380 nan 0.000 0.424 10 L N -0.534 120.714 121.223 0.041 0.000 2.141 10 L HA -0.053 4.287 4.340 0.000 0.000 0.209 10 L C 1.980 178.873 176.870 0.039 0.000 1.094 10 L CA 0.673 55.545 54.840 0.054 0.000 0.763 10 L CB -0.265 41.849 42.059 0.091 0.000 0.908 10 L HN 0.331 nan 8.230 nan 0.000 0.437 11 M N -1.736 117.884 119.600 0.034 0.000 2.514 11 M HA -0.104 4.376 4.480 0.000 0.000 0.258 11 M C 2.399 178.703 176.300 0.006 0.000 1.119 11 M CA 0.530 55.842 55.300 0.020 0.000 1.111 11 M CB -1.275 31.338 32.600 0.021 0.000 1.390 11 M HN 0.392 nan 8.290 nan 0.000 0.475 12 C N 2.785 122.086 119.300 0.001 0.000 2.367 12 C HA -0.245 4.215 4.460 0.000 0.000 0.276 12 C C 2.183 177.169 174.990 -0.006 0.000 1.195 12 C CA 2.359 61.372 59.018 -0.008 0.000 1.756 12 C CB -1.073 26.655 27.740 -0.019 0.000 2.046 12 C HN 0.697 nan 8.230 nan 0.000 0.453 13 D N -0.690 119.708 120.400 -0.003 0.000 2.392 13 D HA 0.170 4.810 4.640 0.000 0.000 0.228 13 D C 1.547 177.848 176.300 0.001 0.000 1.003 13 D CA 1.234 55.233 54.000 -0.000 0.000 0.917 13 D CB -0.870 39.933 40.800 0.004 0.000 0.890 13 D HN 0.793 nan 8.370 nan 0.000 0.532 14 G N -0.050 108.750 108.800 -0.001 0.000 2.184 14 G HA2 -0.423 3.537 3.960 0.000 0.000 0.264 14 G HA3 -0.423 3.537 3.960 0.000 0.000 0.264 14 G C 1.265 176.162 174.900 -0.005 0.000 0.975 14 G CA 0.724 45.821 45.100 -0.005 0.000 0.642 14 G HN 0.867 nan 8.290 nan 0.000 0.536 15 C N -0.516 118.786 119.300 0.002 0.000 2.576 15 C HA 0.640 5.100 4.460 0.000 0.000 0.267 15 C C 1.413 176.400 174.990 -0.005 0.000 1.364 15 C CA -0.436 58.584 59.018 0.003 0.000 1.723 15 C CB -1.525 26.225 27.740 0.017 0.000 1.778 15 C HN 0.617 nan 8.230 nan 0.000 0.572 16 C N 2.264 121.558 119.300 -0.010 0.000 2.351 16 C HA 0.457 4.917 4.460 0.000 0.000 0.326 16 C C 1.550 176.504 174.990 -0.061 0.000 1.272 16 C CA -0.247 58.757 59.018 -0.023 0.000 1.650 16 C CB 1.153 28.898 27.740 0.008 0.000 2.257 16 C HN 0.724 nan 8.230 nan 0.000 0.505 17 Q N 1.164 120.891 119.800 -0.121 0.000 2.389 17 Q HA 0.239 4.580 4.340 0.000 0.000 0.204 17 Q C 0.080 175.972 176.000 -0.180 0.000 0.944 17 Q CA 1.048 56.749 55.803 -0.171 0.000 0.908 17 Q CB 0.868 29.437 28.738 -0.281 0.000 1.002 17 Q HN 0.823 nan 8.270 nan 0.000 0.493 18 E N -0.780 119.318 120.200 -0.171 0.000 2.388 18 E HA 0.696 5.046 4.350 0.000 0.000 0.280 18 E C -1.989 174.620 176.600 0.015 0.000 1.019 18 E CA -0.582 55.716 56.400 -0.169 0.000 0.806 18 E CB 2.351 31.757 29.700 -0.489 0.000 1.246 18 E HN 0.247 nan 8.360 nan 0.000 0.443 19 A N 0.878 123.791 122.820 0.154 0.000 2.606 19 A HA 0.967 5.287 4.320 0.000 0.000 0.293 19 A C -1.780 175.984 177.584 0.300 0.000 1.082 19 A CA 0.019 52.217 52.037 0.268 0.000 0.685 19 A CB 1.987 21.077 19.000 0.150 0.000 1.284 19 A HN 0.635 nan 8.150 nan 0.000 0.408 20 A N 0.725 123.657 122.820 0.187 0.000 2.594 20 A HA 0.660 4.980 4.320 0.000 0.000 0.296 20 A C -1.691 175.848 177.584 -0.076 0.000 1.061 20 A CA -0.374 51.703 52.037 0.068 0.000 0.689 20 A CB 0.934 19.952 19.000 0.030 0.000 1.280 20 A HN 0.832 nan 8.150 nan 0.000 0.406 21 I N 2.235 122.747 120.570 -0.097 0.000 2.355 21 I HA 0.481 4.651 4.170 0.000 0.000 0.288 21 I C -0.678 175.123 176.117 -0.526 0.000 0.999 21 I CA -0.565 60.558 61.300 -0.296 0.000 1.163 21 I CB 1.012 38.875 38.000 -0.227 0.000 1.316 21 I HN 0.323 nan 8.210 nan 0.000 0.454 22 V N 5.257 124.743 119.914 -0.712 0.000 2.483 22 V HA 0.558 4.678 4.120 0.000 0.000 0.297 22 V C 0.689 176.134 176.094 -1.081 0.000 1.027 22 V CA -0.796 61.020 62.300 -0.808 0.000 0.855 22 V CB 1.847 33.393 31.823 -0.462 0.000 0.995 22 V HN 0.874 nan 8.190 nan 0.000 0.424 23 G N 2.737 110.614 108.800 -1.538 0.000 2.441 23 G HA2 0.288 4.248 3.960 0.000 0.000 0.243 23 G HA3 0.288 4.248 3.960 0.000 0.000 0.243 23 G C -0.102 174.604 174.900 -0.323 0.000 1.281 23 G CA 0.153 44.632 45.100 -1.036 0.000 0.854 23 G HN 1.104 nan 8.290 nan 0.000 0.560 24 Y N -1.072 119.036 120.300 -0.321 0.000 2.563 24 Y HA 0.457 5.007 4.550 0.000 0.000 0.250 24 Y C 1.088 176.951 175.900 -0.062 0.000 1.126 24 Y CA -1.026 56.974 58.100 -0.166 0.000 1.231 24 Y CB -0.571 37.791 38.460 -0.165 0.000 1.288 24 Y HN 0.411 nan 8.280 nan 0.000 0.537 25 C N 0.941 120.012 119.300 -0.382 0.000 2.529 25 C HA 0.114 4.574 4.460 0.000 0.000 0.076 25 C C 1.926 176.867 174.990 -0.081 0.000 2.319 25 C CA 0.807 59.648 59.018 -0.295 0.000 1.550 25 C CB 0.016 27.505 27.740 -0.418 0.000 2.479 25 C HN 0.601 nan 8.230 nan 0.000 0.351 26 D N 1.400 121.777 120.400 -0.039 0.000 2.340 26 D HA 0.120 4.760 4.640 0.000 0.000 0.220 26 D C 0.422 176.783 176.300 0.103 0.000 1.039 26 D CA 0.650 54.666 54.000 0.028 0.000 0.866 26 D CB -0.128 40.680 40.800 0.015 0.000 0.913 26 D HN 0.398 nan 8.370 nan 0.000 0.523 27 A N 0.636 123.545 122.820 0.148 0.000 3.214 27 A HA 0.203 4.523 4.320 0.000 0.000 0.304 27 A C 0.244 177.968 177.584 0.232 0.000 0.969 27 A CA -0.735 51.469 52.037 0.280 0.000 0.986 27 A CB -0.260 18.873 19.000 0.222 0.000 1.073 27 A HN 0.028 nan 8.150 nan 0.000 0.487 28 K N 1.762 122.293 120.400 0.218 0.000 2.081 28 K HA 0.328 4.648 4.320 0.000 0.000 0.230 28 K C -1.026 175.722 176.600 0.247 0.000 1.199 28 K CA 0.237 56.604 56.287 0.133 0.000 1.130 28 K CB -0.407 32.156 32.500 0.104 0.000 1.386 28 K HN 0.692 nan 8.250 nan 0.000 0.280 29 Y N -2.683 117.675 120.300 0.098 0.000 2.750 29 Y HA 0.281 4.831 4.550 0.000 0.000 0.335 29 Y C -1.082 174.868 175.900 0.083 0.000 1.252 29 Y CA -1.526 56.628 58.100 0.090 0.000 1.064 29 Y CB 0.543 39.076 38.460 0.123 0.000 1.321 29 Y HN -0.201 nan 8.280 nan 0.000 0.451 30 V N 2.609 122.646 119.914 0.206 0.000 2.421 30 V HA -0.061 4.059 4.120 0.000 0.000 0.271 30 V C 0.013 176.249 176.094 0.238 0.000 1.031 30 V CA -0.030 62.320 62.300 0.083 0.000 1.032 30 V CB -0.120 31.772 31.823 0.115 0.000 1.009 30 V HN 0.854 nan 8.190 nan 0.000 0.477 31 W N 3.382 124.527 121.300 -0.257 0.000 2.453 31 W HA 0.399 5.059 4.660 0.000 0.000 0.289 31 W C 0.913 177.437 176.519 0.008 0.000 1.215 31 W CA 0.387 57.591 57.345 -0.235 0.000 1.297 31 W CB -0.271 28.818 29.460 -0.618 0.000 1.113 31 W HN 0.667 nan 8.180 nan 0.000 0.551 32 A N -1.203 121.757 122.820 0.234 0.000 2.594 32 A HA 0.749 5.069 4.320 0.000 0.000 0.296 32 A C -1.417 176.268 177.584 0.169 0.000 1.056 32 A CA -0.129 52.049 52.037 0.235 0.000 0.693 32 A CB 0.505 19.704 19.000 0.331 0.000 1.278 32 A HN 0.293 nan 8.150 nan 0.000 0.408 33 A N 0.253 123.172 122.820 0.165 0.000 2.609 33 A HA 0.844 5.164 4.320 0.000 0.000 0.291 33 A C -0.173 177.491 177.584 0.133 0.000 1.096 33 A CA -0.262 51.872 52.037 0.162 0.000 0.684 33 A CB 0.661 19.768 19.000 0.177 0.000 1.282 33 A HN 1.326 nan 8.150 nan 0.000 0.412 34 T N 2.230 116.855 114.554 0.118 0.000 2.871 34 T HA 0.415 4.765 4.350 0.000 0.000 0.296 34 T C 0.811 175.538 174.700 0.044 0.000 0.998 34 T CA 0.919 63.057 62.100 0.062 0.000 1.162 34 T CB 0.166 69.043 68.868 0.015 0.000 0.947 34 T HN 1.415 nan 8.240 nan 0.000 0.536 35 A N 3.072 125.915 122.820 0.039 0.000 2.546 35 A HA 0.480 4.800 4.320 0.000 0.000 0.243 35 A C 1.671 179.259 177.584 0.007 0.000 1.063 35 A CA 0.189 52.245 52.037 0.031 0.000 0.757 35 A CB -0.741 18.276 19.000 0.030 0.000 0.991 35 A HN 1.629 nan 8.150 nan 0.000 0.503 36 G N 1.526 110.331 108.800 0.009 0.000 2.184 36 G HA2 -0.048 3.913 3.960 0.000 0.000 0.264 36 G HA3 -0.048 3.913 3.960 0.000 0.000 0.264 36 G C 0.949 175.830 174.900 -0.032 0.000 0.975 36 G CA 0.826 45.921 45.100 -0.008 0.000 0.642 36 G HN 1.849 nan 8.290 nan 0.000 0.536 37 G N -1.144 107.630 108.800 -0.044 0.000 2.509 37 G HA2 0.599 4.560 3.960 0.000 0.000 0.269 37 G HA3 0.599 4.560 3.960 0.000 0.000 0.269 37 G C 1.405 176.259 174.900 -0.076 0.000 1.416 37 G CA 1.027 46.063 45.100 -0.106 0.000 1.052 37 G HN 1.307 nan 8.290 nan 0.000 0.542 38 V N -2.940 116.890 119.914 -0.140 0.000 2.992 38 V HA 0.168 4.288 4.120 0.000 0.000 0.250 38 V C 2.114 178.288 176.094 0.135 0.000 1.090 38 V CA 0.925 63.207 62.300 -0.031 0.000 1.101 38 V CB -0.788 31.003 31.823 -0.052 0.000 0.743 38 V HN 0.398 nan 8.190 nan 0.000 0.468 39 F N 1.518 121.458 119.950 -0.016 0.000 2.269 39 F HA -0.019 4.508 4.527 0.000 0.000 0.301 39 F C 2.593 178.394 175.800 0.001 0.000 1.082 39 F CA 1.401 59.391 58.000 -0.016 0.000 1.360 39 F CB -1.215 37.771 39.000 -0.024 0.000 1.041 39 F HN 0.298 nan 8.300 nan 0.000 0.512 40 Q N -0.665 119.253 119.800 0.195 0.000 2.234 40 Q HA -0.138 4.203 4.340 0.000 0.000 0.206 40 Q C 1.808 177.875 176.000 0.111 0.000 0.980 40 Q CA 1.550 57.432 55.803 0.131 0.000 0.869 40 Q CB -0.217 28.576 28.738 0.092 0.000 0.912 40 Q HN 0.223 nan 8.270 nan 0.000 0.436 41 S N 0.081 115.845 115.700 0.108 0.000 2.605 41 S HA 0.173 4.643 4.470 0.000 0.000 0.217 41 S C 0.481 175.129 174.600 0.080 0.000 0.958 41 S CA -0.185 58.065 58.200 0.084 0.000 0.919 41 S CB 0.172 63.413 63.200 0.068 0.000 0.780 41 S HN 0.238 nan 8.310 nan 0.000 0.507 42 I N 3.673 124.294 120.570 0.085 0.000 2.668 42 I HA -0.006 4.164 4.170 0.000 0.000 0.285 42 I C 1.117 177.258 176.117 0.039 0.000 1.168 42 I CA 0.085 61.409 61.300 0.041 0.000 1.424 42 I CB 0.490 38.474 38.000 -0.027 0.000 1.377 42 I HN 0.180 nan 8.210 nan 0.000 0.560 43 T N 3.349 117.923 114.554 0.034 0.000 2.927 43 T HA 0.354 4.705 4.350 0.000 0.000 0.281 43 T C -1.961 172.762 174.700 0.038 0.000 0.998 43 T CA -1.954 60.172 62.100 0.043 0.000 1.019 43 T CB 1.771 70.662 68.868 0.039 0.000 1.061 43 T HN 0.262 nan 8.240 nan 0.000 0.518 44 P HA 0.059 nan 4.420 nan 0.000 0.218 44 P C 1.458 178.783 177.300 0.042 0.000 1.149 44 P CA 0.777 63.912 63.100 0.057 0.000 0.817 44 P CB -0.084 31.659 31.700 0.071 0.000 0.785 45 I N -0.548 120.044 120.570 0.037 0.000 2.252 45 I HA -0.208 3.962 4.170 0.000 0.000 0.245 45 I C 2.173 178.308 176.117 0.029 0.000 1.102 45 I CA 1.460 62.780 61.300 0.033 0.000 1.385 45 I CB -0.594 37.424 38.000 0.030 0.000 1.064 45 I HN -0.013 nan 8.210 nan 0.000 0.414 46 E N 0.969 121.182 120.200 0.021 0.000 2.110 46 E HA -0.188 4.163 4.350 0.000 0.000 0.193 46 E C 2.273 178.869 176.600 -0.008 0.000 0.988 46 E CA 1.193 57.597 56.400 0.008 0.000 0.804 46 E CB -0.059 29.641 29.700 -0.001 0.000 0.745 46 E HN 0.489 nan 8.360 nan 0.000 0.458 47 I N 1.470 122.033 120.570 -0.012 0.000 2.226 47 I HA -0.260 3.910 4.170 0.000 0.000 0.245 47 I C 1.834 177.962 176.117 0.018 0.000 1.100 47 I CA 0.958 62.242 61.300 -0.025 0.000 1.374 47 I CB -0.239 37.751 38.000 -0.017 0.000 1.057 47 I HN 0.012 nan 8.210 nan 0.000 0.413 48 D N 0.524 120.949 120.400 0.042 0.000 2.123 48 D HA -0.230 4.410 4.640 0.000 0.000 0.196 48 D C 2.004 178.349 176.300 0.075 0.000 0.992 48 D CA 1.378 55.416 54.000 0.063 0.000 0.833 48 D CB -0.203 40.629 40.800 0.053 0.000 0.954 48 D HN 0.193 nan 8.370 nan 0.000 0.455 49 M N 0.140 119.781 119.600 0.070 0.000 2.159 49 M HA -0.044 4.436 4.480 0.000 0.000 0.263 49 M C 1.794 178.203 176.300 0.182 0.000 1.063 49 M CA 1.114 56.483 55.300 0.114 0.000 1.110 49 M CB -0.251 32.409 32.600 0.099 0.000 1.374 49 M HN -0.030 nan 8.290 nan 0.000 0.411 50 I N -0.763 119.851 120.570 0.074 0.000 2.202 50 I HA -0.191 3.979 4.170 0.000 0.000 0.242 50 I C 1.835 177.993 176.117 0.067 0.000 1.091 50 I CA 1.409 62.712 61.300 0.005 0.000 1.368 50 I CB -0.417 37.504 38.000 -0.131 0.000 1.058 50 I HN 0.289 nan 8.210 nan 0.000 0.410 51 V N -1.302 118.651 119.914 0.064 0.000 3.596 51 V HA 0.371 4.491 4.120 0.000 0.000 0.289 51 V C 1.086 177.339 176.094 0.265 0.000 1.336 51 V CA -0.173 62.217 62.300 0.151 0.000 1.137 51 V CB -1.300 30.571 31.823 0.081 0.000 0.966 51 V HN 0.203 nan 8.190 nan 0.000 0.428 52 G N 0.087 109.002 108.800 0.192 0.000 2.630 52 G HA2 0.334 4.294 3.960 0.000 0.000 0.236 52 G HA3 0.334 4.294 3.960 0.000 0.000 0.236 52 G C 0.983 175.929 174.900 0.077 0.000 1.248 52 G CA 0.293 45.462 45.100 0.115 0.000 0.844 52 G HN 0.698 nan 8.290 nan 0.000 0.588 53 K N 0.010 120.409 120.400 -0.002 0.000 2.209 53 K HA -0.035 4.285 4.320 0.000 0.000 0.204 53 K C 1.145 177.713 176.600 -0.053 0.000 1.048 53 K CA 1.595 57.848 56.287 -0.056 0.000 0.940 53 K CB -0.392 32.071 32.500 -0.063 0.000 0.729 53 K HN 0.681 nan 8.250 nan 0.000 0.451 54 D N 0.363 120.721 120.400 -0.070 0.000 2.336 54 D HA 0.112 4.752 4.640 0.000 0.000 0.249 54 D C 0.337 176.472 176.300 -0.275 0.000 1.213 54 D CA -0.505 53.412 54.000 -0.138 0.000 0.870 54 D CB 0.815 41.527 40.800 -0.146 0.000 1.076 54 D HN 0.127 nan 8.370 nan 0.000 0.483 55 R N 2.788 123.162 120.500 -0.211 0.000 2.468 55 R HA 0.191 4.531 4.340 0.000 0.000 0.280 55 R C 1.051 177.219 176.300 -0.220 0.000 0.963 55 R CA 0.203 56.167 56.100 -0.227 0.000 1.083 55 R CB -0.192 30.203 30.300 0.160 0.000 1.200 55 R HN 0.582 nan 8.270 nan 0.000 0.541 56 E N 0.169 120.209 120.200 -0.267 0.000 2.421 56 E HA 0.160 4.510 4.350 0.000 0.000 0.209 56 E C 1.806 178.373 176.600 -0.054 0.000 0.871 56 E CA 0.518 56.904 56.400 -0.024 0.000 1.064 56 E CB -0.482 29.203 29.700 -0.025 0.000 1.075 56 E HN 0.263 nan 8.360 nan 0.000 0.513 57 G N 1.328 109.976 108.800 -0.253 0.000 2.446 57 G HA2 -0.146 3.814 3.960 0.000 0.000 0.217 57 G HA3 -0.146 3.814 3.960 0.000 0.000 0.217 57 G C 1.611 176.484 174.900 -0.044 0.000 1.168 57 G CA 1.476 46.490 45.100 -0.143 0.000 0.771 57 G HN 0.667 nan 8.290 nan 0.000 0.551 58 F N -0.393 119.561 119.950 0.006 0.000 2.408 58 F HA 0.268 4.795 4.527 0.000 0.000 0.300 58 F C 1.845 177.552 175.800 -0.155 0.000 1.090 58 F CA -0.613 57.324 58.000 -0.105 0.000 1.427 58 F CB -1.157 37.726 39.000 -0.194 0.000 1.070 58 F HN 0.078 nan 8.300 nan 0.000 0.549 59 F N 1.159 121.333 119.950 0.373 0.000 2.367 59 F HA -0.027 4.500 4.527 0.000 0.000 0.298 59 F C 2.274 178.141 175.800 0.111 0.000 1.094 59 F CA 1.544 59.678 58.000 0.223 0.000 1.409 59 F CB -0.834 38.276 39.000 0.183 0.000 1.064 59 F HN -0.026 nan 8.300 nan 0.000 0.528 60 T N -1.311 113.387 114.554 0.241 0.000 2.983 60 T HA -0.026 4.324 4.350 0.000 0.000 0.250 60 T C 1.277 176.035 174.700 0.097 0.000 1.037 60 T CA 1.139 63.322 62.100 0.138 0.000 1.142 60 T CB -0.257 68.667 68.868 0.092 0.000 0.876 60 T HN 0.200 nan 8.240 nan 0.000 0.455 61 N N 0.310 119.064 118.700 0.090 0.000 2.205 61 N HA 0.427 5.167 4.740 0.000 0.000 0.201 61 N C 0.898 176.445 175.510 0.062 0.000 1.128 61 N CA 0.091 53.179 53.050 0.064 0.000 0.867 61 N CB 0.888 39.405 38.487 0.050 0.000 0.996 61 N HN 0.449 nan 8.380 nan 0.000 0.503 62 G N 1.060 109.904 108.800 0.074 0.000 2.645 62 G HA2 -0.144 3.817 3.960 0.000 0.000 0.239 62 G HA3 -0.144 3.817 3.960 0.000 0.000 0.239 62 G C -0.893 174.038 174.900 0.050 0.000 1.331 62 G CA 0.082 45.204 45.100 0.038 0.000 0.890 62 G HN 0.398 nan 8.290 nan 0.000 0.572 63 L N -3.819 117.410 121.223 0.011 0.000 2.671 63 L HA 0.925 5.265 4.340 0.000 0.000 0.259 63 L C 0.120 176.992 176.870 0.003 0.000 1.021 63 L CA -0.035 54.814 54.840 0.015 0.000 0.871 63 L CB 1.474 43.529 42.059 -0.006 0.000 1.472 63 L HN 1.750 nan 8.230 nan 0.000 0.410 64 T N -0.431 114.131 114.554 0.013 0.000 2.885 64 T HA 0.843 5.193 4.350 0.000 0.000 0.285 64 T C -0.581 174.133 174.700 0.023 0.000 1.019 64 T CA -0.599 61.514 62.100 0.022 0.000 1.010 64 T CB 1.450 70.335 68.868 0.029 0.000 1.022 64 T HN 0.720 nan 8.240 nan 0.000 0.466 65 L N 2.341 123.596 121.223 0.054 0.000 2.372 65 L HA 0.595 4.935 4.340 0.000 0.000 0.273 65 L C 1.091 178.045 176.870 0.139 0.000 0.989 65 L CA -0.752 54.139 54.840 0.084 0.000 0.841 65 L CB 1.410 43.553 42.059 0.140 0.000 1.225 65 L HN 1.200 nan 8.230 nan 0.000 0.414 66 G N 3.019 111.886 108.800 0.112 0.000 2.249 66 G HA2 -0.120 3.840 3.960 0.000 0.000 0.273 66 G HA3 -0.120 3.840 3.960 0.000 0.000 0.273 66 G C 0.878 175.821 174.900 0.072 0.000 1.036 66 G CA 0.372 45.537 45.100 0.109 0.000 0.824 66 G HN 1.506 nan 8.290 nan 0.000 0.504 67 A N -2.381 120.473 122.820 0.057 0.000 3.172 67 A HA -0.168 4.152 4.320 0.000 0.000 0.263 67 A C 0.934 178.543 177.584 0.042 0.000 1.215 67 A CA 2.604 54.667 52.037 0.043 0.000 1.065 67 A CB -1.546 17.476 19.000 0.036 0.000 1.148 67 A HN 1.967 nan 8.150 nan 0.000 0.904 68 K N 1.517 121.949 120.400 0.054 0.000 2.285 68 K HA 0.446 4.766 4.320 0.000 0.000 0.286 68 K C 0.028 176.656 176.600 0.047 0.000 1.072 68 K CA -0.173 56.145 56.287 0.051 0.000 0.913 68 K CB 0.375 32.912 32.500 0.062 0.000 1.067 68 K HN 0.388 nan 8.250 nan 0.000 0.479 69 K N 3.575 123.995 120.400 0.035 0.000 2.416 69 K HA 0.117 4.437 4.320 0.000 0.000 0.283 69 K C -0.564 176.049 176.600 0.022 0.000 1.037 69 K CA -0.163 56.139 56.287 0.025 0.000 0.995 69 K CB 0.285 32.797 32.500 0.020 0.000 0.938 69 K HN 0.606 nan 8.250 nan 0.000 0.475 70 C N 1.084 120.389 119.300 0.009 0.000 3.108 70 C HA 0.580 5.040 4.460 0.000 0.000 0.321 70 C C -0.194 174.777 174.990 -0.031 0.000 1.357 70 C CA -0.888 58.126 59.018 -0.007 0.000 1.562 70 C CB 1.844 29.576 27.740 -0.013 0.000 2.003 70 C HN 0.919 nan 8.230 nan 0.000 0.460 71 S N -0.303 115.367 115.700 -0.050 0.000 2.542 71 S HA 0.790 5.260 4.470 0.000 0.000 0.293 71 S C -1.303 173.212 174.600 -0.143 0.000 1.089 71 S CA -0.531 57.629 58.200 -0.066 0.000 0.961 71 S CB 1.139 64.329 63.200 -0.016 0.000 1.062 71 S HN 0.574 nan 8.310 nan 0.000 0.483 72 V N 3.804 123.564 119.914 -0.256 0.000 2.406 72 V HA 0.253 4.373 4.120 0.000 0.000 0.272 72 V C 0.682 176.675 176.094 -0.168 0.000 1.043 72 V CA -0.650 61.386 62.300 -0.441 0.000 0.915 72 V CB 0.688 31.856 31.823 -1.092 0.000 0.988 72 V HN 0.893 nan 8.190 nan 0.000 0.466 73 I N 3.264 123.797 120.570 -0.062 0.000 2.429 73 I HA 0.207 4.377 4.170 0.000 0.000 0.247 73 I C 1.062 177.296 176.117 0.195 0.000 1.099 73 I CA 1.097 62.447 61.300 0.083 0.000 1.422 73 I CB -0.288 37.731 38.000 0.032 0.000 1.112 73 I HN 0.597 nan 8.210 nan 0.000 0.430 74 R N 0.953 121.525 120.500 0.119 0.000 2.566 74 R HA 0.274 4.614 4.340 0.000 0.000 0.271 74 R C -1.882 174.488 176.300 0.117 0.000 1.071 74 R CA -0.496 55.713 56.100 0.182 0.000 0.915 74 R CB 2.051 32.402 30.300 0.084 0.000 1.228 74 R HN -0.069 nan 8.270 nan 0.000 0.449 75 D N 1.398 121.955 120.400 0.261 0.000 2.414 75 D HA 0.328 4.968 4.640 0.000 0.000 0.232 75 D C -0.818 175.560 176.300 0.130 0.000 1.070 75 D CA -0.250 53.852 54.000 0.170 0.000 0.839 75 D CB 1.706 42.747 40.800 0.401 0.000 1.079 75 D HN 0.425 nan 8.370 nan 0.000 0.521 76 S N 2.897 118.619 115.700 0.036 0.000 2.937 76 S HA 0.051 4.521 4.470 0.000 0.000 0.252 76 S C 1.308 175.886 174.600 -0.036 0.000 1.022 76 S CA -0.372 57.842 58.200 0.023 0.000 1.079 76 S CB 0.162 63.364 63.200 0.003 0.000 1.035 76 S HN 0.438 nan 8.310 nan 0.000 0.594 77 L N 0.740 121.896 121.223 -0.112 0.000 2.127 77 L HA 0.003 4.343 4.340 0.000 0.000 0.211 77 L C 0.782 177.348 176.870 -0.507 0.000 1.089 77 L CA 1.981 56.606 54.840 -0.358 0.000 0.757 77 L CB -0.226 41.529 42.059 -0.507 0.000 0.899 77 L HN 0.428 nan 8.230 nan 0.000 0.434 78 Y N -2.530 117.790 120.300 0.033 0.000 2.588 78 Y HA 0.298 4.848 4.550 0.000 0.000 0.247 78 Y C 0.578 176.503 175.900 0.041 0.000 1.157 78 Y CA -0.801 57.321 58.100 0.036 0.000 1.215 78 Y CB -0.232 38.253 38.460 0.042 0.000 1.245 78 Y HN -0.072 nan 8.280 nan 0.000 0.534 79 V N -1.853 118.147 119.914 0.143 0.000 3.133 79 V HA 0.250 4.370 4.120 0.000 0.000 0.305 79 V C 0.250 176.396 176.094 0.087 0.000 1.084 79 V CA -1.041 61.323 62.300 0.106 0.000 1.089 79 V CB 0.682 32.552 31.823 0.077 0.000 1.073 79 V HN -0.008 nan 8.190 nan 0.000 0.477 80 D N 2.103 122.546 120.400 0.071 0.000 2.458 80 D HA 0.383 5.023 4.640 0.000 0.000 0.243 80 D C 1.310 177.646 176.300 0.060 0.000 1.146 80 D CA 1.765 55.802 54.000 0.063 0.000 0.877 80 D CB 0.708 41.537 40.800 0.049 0.000 1.176 80 D HN 1.391 nan 8.370 nan 0.000 0.461 81 G N 1.975 110.818 108.800 0.072 0.000 2.189 81 G HA2 -0.261 3.699 3.960 0.000 0.000 0.267 81 G HA3 -0.261 3.699 3.960 0.000 0.000 0.267 81 G C 0.338 175.312 174.900 0.123 0.000 0.975 81 G CA 0.570 45.723 45.100 0.088 0.000 0.644 81 G HN 0.614 nan 8.290 nan 0.000 0.537 82 D N -1.384 119.079 120.400 0.105 0.000 2.566 82 D HA 0.702 5.343 4.640 0.000 0.000 0.254 82 D C 0.617 176.976 176.300 0.099 0.000 1.090 82 D CA 0.156 54.227 54.000 0.119 0.000 1.034 82 D CB 1.640 42.458 40.800 0.030 0.000 1.434 82 D HN 0.686 nan 8.370 nan 0.000 0.509 83 C N -0.648 118.706 119.300 0.090 0.000 3.628 83 C HA 0.476 4.936 4.460 0.000 0.000 0.335 83 C C -0.054 174.900 174.990 -0.060 0.000 2.721 83 C CA -0.507 58.496 59.018 -0.025 0.000 1.484 83 C CB -1.394 26.336 27.740 -0.017 0.000 2.796 83 C HN 0.520 nan 8.230 nan 0.000 0.449 84 T N -1.972 112.554 114.554 -0.046 0.000 2.907 84 T HA 0.835 5.185 4.350 0.000 0.000 0.290 84 T C -0.907 173.728 174.700 -0.108 0.000 1.066 84 T CA -0.492 61.566 62.100 -0.069 0.000 1.012 84 T CB 2.132 70.993 68.868 -0.012 0.000 1.184 84 T HN 0.365 nan 8.240 nan 0.000 0.522 85 M N 1.662 121.184 119.600 -0.130 0.000 2.271 85 M HA 0.347 4.828 4.480 0.000 0.000 0.285 85 M C -1.712 174.508 176.300 -0.133 0.000 1.059 85 M CA -0.677 54.527 55.300 -0.161 0.000 0.940 85 M CB 2.374 34.817 32.600 -0.261 0.000 1.636 85 M HN 0.670 nan 8.290 nan 0.000 0.460 86 D N 4.899 125.236 120.400 -0.105 0.000 2.280 86 D HA 0.621 5.261 4.640 0.000 0.000 0.236 86 D C -0.703 175.537 176.300 -0.101 0.000 1.082 86 D CA 0.016 53.973 54.000 -0.071 0.000 0.834 86 D CB 1.929 42.713 40.800 -0.027 0.000 1.100 86 D HN 0.419 nan 8.370 nan 0.000 0.486 87 I N 0.959 121.476 120.570 -0.088 0.000 3.108 87 I HA 0.494 4.664 4.170 0.000 0.000 0.312 87 I C -0.068 176.030 176.117 -0.032 0.000 1.095 87 I CA -0.947 60.295 61.300 -0.097 0.000 1.000 87 I CB 2.661 40.587 38.000 -0.124 0.000 1.229 87 I HN 0.021 nan 8.210 nan 0.000 0.454 88 R N 1.380 121.865 120.500 -0.025 0.000 2.535 88 R HA 0.393 4.733 4.340 0.000 0.000 0.274 88 R C -0.986 175.319 176.300 0.008 0.000 1.090 88 R CA -0.475 55.627 56.100 0.004 0.000 0.930 88 R CB 1.783 32.078 30.300 -0.007 0.000 1.223 88 R HN 0.836 nan 8.270 nan 0.000 0.441 89 T N 0.762 115.340 114.554 0.040 0.000 2.856 89 T HA 0.220 4.570 4.350 0.000 0.000 0.306 89 T C 0.029 174.726 174.700 -0.004 0.000 1.062 89 T CA -0.426 61.700 62.100 0.044 0.000 1.083 89 T CB 0.840 69.781 68.868 0.123 0.000 0.984 89 T HN 0.445 nan 8.240 nan 0.000 0.542 90 K N 1.545 121.946 120.400 0.000 0.000 2.201 90 K HA 0.375 4.695 4.320 0.000 0.000 0.278 90 K C 0.283 176.866 176.600 -0.028 0.000 1.027 90 K CA -0.486 55.792 56.287 -0.016 0.000 0.909 90 K CB 1.341 33.840 32.500 -0.003 0.000 1.062 90 K HN 0.686 nan 8.250 nan 0.000 0.465 91 S N 2.465 118.133 115.700 -0.055 0.000 2.549 91 S HA 0.019 4.489 4.470 0.000 0.000 0.283 91 S C 0.394 174.974 174.600 -0.033 0.000 1.320 91 S CA 0.086 58.245 58.200 -0.067 0.000 1.058 91 S CB 0.606 63.754 63.200 -0.087 0.000 0.882 91 S HN 0.572 nan 8.310 nan 0.000 0.498 92 Q N 3.538 123.324 119.800 -0.023 0.000 2.453 92 Q HA 0.272 4.612 4.340 0.000 0.000 0.192 92 Q C 1.310 177.305 176.000 -0.009 0.000 0.965 92 Q CA 0.224 56.022 55.803 -0.008 0.000 0.836 92 Q CB -0.291 28.450 28.738 0.005 0.000 1.069 92 Q HN 0.796 nan 8.270 nan 0.000 0.594 93 G N -0.248 108.550 108.800 -0.004 0.000 3.741 93 G HA2 0.387 4.348 3.960 0.000 0.000 0.263 93 G HA3 0.387 4.348 3.960 0.000 0.000 0.263 93 G C 0.586 175.481 174.900 -0.009 0.000 1.175 93 G CA 0.341 45.439 45.100 -0.004 0.000 1.642 93 G HN 0.580 nan 8.290 nan 0.000 0.644 94 G N 0.200 108.989 108.800 -0.018 0.000 2.176 94 G HA2 -0.275 3.685 3.960 0.000 0.000 0.253 94 G HA3 -0.275 3.685 3.960 0.000 0.000 0.253 94 G C 0.445 175.323 174.900 -0.036 0.000 0.979 94 G CA 0.341 45.426 45.100 -0.025 0.000 0.641 94 G HN 0.949 nan 8.290 nan 0.000 0.530 95 E N 1.705 121.882 120.200 -0.039 0.000 2.390 95 E HA 0.477 4.827 4.350 0.000 0.000 0.261 95 E C -2.083 174.423 176.600 -0.156 0.000 1.076 95 E CA -1.332 55.034 56.400 -0.057 0.000 0.905 95 E CB 1.031 30.726 29.700 -0.009 0.000 0.984 95 E HN 0.252 nan 8.360 nan 0.000 0.427 96 P HA 0.034 nan 4.420 nan 0.000 0.277 96 P C -0.250 176.621 177.300 -0.716 0.000 1.240 96 P CA -0.366 62.508 63.100 -0.377 0.000 0.798 96 P CB 0.970 32.483 31.700 -0.311 0.000 0.979 97 T N -0.309 113.943 114.554 -0.502 0.000 2.868 97 T HA 0.354 4.705 4.350 0.000 0.000 0.292 97 T C -0.636 173.689 174.700 -0.626 0.000 1.028 97 T CA -0.004 61.816 62.100 -0.468 0.000 1.059 97 T CB -0.045 68.701 68.868 -0.204 0.000 0.991 97 T HN 0.248 nan 8.240 nan 0.000 0.531 98 Y N 0.356 120.636 120.300 -0.034 0.000 2.425 98 Y HA 0.453 5.003 4.550 0.000 0.000 0.344 98 Y C 0.374 176.258 175.900 -0.026 0.000 0.969 98 Y CA -1.490 56.587 58.100 -0.039 0.000 1.052 98 Y CB 1.481 39.911 38.460 -0.049 0.000 1.215 98 Y HN 0.611 nan 8.280 nan 0.000 0.451 99 N N 1.263 120.040 118.700 0.128 0.000 2.525 99 N HA 0.491 5.231 4.740 0.000 0.000 0.271 99 N C -1.023 174.541 175.510 0.091 0.000 1.194 99 N CA -0.132 52.963 53.050 0.075 0.000 0.964 99 N CB 1.566 40.080 38.487 0.046 0.000 1.126 99 N HN 0.337 nan 8.380 nan 0.000 0.452 100 V N 0.109 120.064 119.914 0.069 0.000 2.841 100 V HA 0.792 4.912 4.120 0.000 0.000 0.310 100 V C -0.582 175.527 176.094 0.025 0.000 1.090 100 V CA -0.924 61.428 62.300 0.086 0.000 0.930 100 V CB 1.817 33.709 31.823 0.115 0.000 1.014 100 V HN 0.809 nan 8.190 nan 0.000 0.425 101 A N 3.436 126.267 122.820 0.019 0.000 2.414 101 A HA 0.935 5.255 4.320 0.000 0.000 0.306 101 A C -1.331 176.209 177.584 -0.073 0.000 1.054 101 A CA -0.589 51.432 52.037 -0.027 0.000 0.724 101 A CB 2.039 21.040 19.000 0.000 0.000 1.267 101 A HN 0.703 nan 8.150 nan 0.000 0.418 102 V N 1.074 120.916 119.914 -0.120 0.000 2.540 102 V HA 0.762 4.882 4.120 0.000 0.000 0.302 102 V C 0.578 176.583 176.094 -0.149 0.000 1.035 102 V CA -0.099 62.095 62.300 -0.176 0.000 0.873 102 V CB 1.960 33.636 31.823 -0.245 0.000 0.992 102 V HN 1.254 nan 8.190 nan 0.000 0.428 103 G N 3.195 111.906 108.800 -0.148 0.000 2.544 103 G HA2 0.609 4.569 3.960 0.000 0.000 0.313 103 G HA3 0.609 4.569 3.960 0.000 0.000 0.313 103 G C -0.807 173.979 174.900 -0.190 0.000 1.316 103 G CA -0.720 44.312 45.100 -0.113 0.000 0.944 103 G HN 0.629 nan 8.290 nan 0.000 0.489 104 R N 2.329 122.697 120.500 -0.220 0.000 2.229 104 R HA 0.642 4.982 4.340 0.000 0.000 0.332 104 R C 0.338 176.548 176.300 -0.150 0.000 0.989 104 R CA -0.331 55.591 56.100 -0.297 0.000 0.842 104 R CB 0.916 30.936 30.300 -0.468 0.000 1.119 104 R HN 0.588 nan 8.270 nan 0.000 0.456 105 A N 2.840 125.613 122.820 -0.078 0.000 2.717 105 A HA 0.486 4.806 4.320 0.000 0.000 0.262 105 A C 1.164 178.818 177.584 0.117 0.000 1.483 105 A CA -0.039 51.998 52.037 0.001 0.000 0.889 105 A CB -0.020 18.973 19.000 -0.011 0.000 1.604 105 A HN 0.834 nan 8.150 nan 0.000 0.523 106 G N -1.298 107.556 108.800 0.090 0.000 2.403 106 G HA2 -0.038 3.922 3.960 0.000 0.000 0.216 106 G HA3 -0.038 3.922 3.960 0.000 0.000 0.216 106 G C 1.300 176.221 174.900 0.035 0.000 1.154 106 G CA 0.642 45.801 45.100 0.099 0.000 0.784 106 G HN 0.488 nan 8.290 nan 0.000 0.538 107 R N -0.532 119.967 120.500 -0.002 0.000 2.369 107 R HA 0.451 4.792 4.340 0.000 0.000 0.210 107 R C 0.562 176.705 176.300 -0.263 0.000 0.881 107 R CA 0.615 56.614 56.100 -0.167 0.000 1.031 107 R CB 0.650 30.982 30.300 0.053 0.000 1.184 107 R HN 0.320 nan 8.270 nan 0.000 0.581 108 A N 0.936 123.643 122.820 -0.189 0.000 2.435 108 A HA 0.689 5.010 4.320 0.000 0.000 0.296 108 A C -1.360 176.069 177.584 -0.257 0.000 1.147 108 A CA -0.517 51.217 52.037 -0.504 0.000 0.775 108 A CB 1.349 19.666 19.000 -1.138 0.000 1.340 108 A HN 0.009 nan 8.150 nan 0.000 0.427 109 L N 0.566 121.537 121.223 -0.420 0.000 2.329 109 L HA 0.547 4.887 4.340 0.000 0.000 0.279 109 L C -0.445 176.217 176.870 -0.348 0.000 1.014 109 L CA -0.457 54.154 54.840 -0.382 0.000 0.814 109 L CB 1.704 43.516 42.059 -0.411 0.000 1.257 109 L HN 0.395 nan 8.230 nan 0.000 0.424 110 V N 5.399 125.166 119.914 -0.245 0.000 2.350 110 V HA 0.472 4.593 4.120 0.000 0.000 0.276 110 V C 0.079 176.068 176.094 -0.176 0.000 1.028 110 V CA -0.345 61.860 62.300 -0.158 0.000 0.860 110 V CB 1.119 32.907 31.823 -0.058 0.000 0.990 110 V HN 0.487 nan 8.190 nan 0.000 0.453 111 I N 6.256 126.703 120.570 -0.207 0.000 2.465 111 I HA 0.681 4.851 4.170 0.000 0.000 0.291 111 I C -0.526 175.568 176.117 -0.039 0.000 1.014 111 I CA -0.975 60.163 61.300 -0.270 0.000 1.093 111 I CB 2.086 39.684 38.000 -0.669 0.000 1.267 111 I HN 0.458 nan 8.210 nan 0.000 0.431 112 V N 3.560 123.534 119.914 0.100 0.000 2.760 112 V HA 0.628 4.748 4.120 0.000 0.000 0.309 112 V C -0.717 175.546 176.094 0.281 0.000 1.077 112 V CA -0.727 61.717 62.300 0.241 0.000 0.910 112 V CB 2.032 33.922 31.823 0.112 0.000 1.008 112 V HN 0.855 nan 8.190 nan 0.000 0.424 113 M N 3.999 123.729 119.600 0.216 0.000 2.181 113 M HA 0.728 5.208 4.480 0.000 0.000 0.323 113 M C 0.349 176.633 176.300 -0.027 0.000 1.004 113 M CA -0.212 55.117 55.300 0.049 0.000 0.941 113 M CB 1.334 33.800 32.600 -0.223 0.000 1.579 113 M HN 1.136 nan 8.290 nan 0.000 0.427 114 G N 4.147 112.956 108.800 0.015 0.000 2.503 114 G HA2 0.303 4.264 3.960 0.000 0.000 0.257 114 G HA3 0.303 4.264 3.960 0.000 0.000 0.257 114 G C -0.538 174.352 174.900 -0.017 0.000 1.214 114 G CA -0.586 44.519 45.100 0.008 0.000 0.839 114 G HN 0.745 nan 8.290 nan 0.000 0.559 115 K N 0.088 120.473 120.400 -0.025 0.000 2.132 115 K HA 0.087 4.407 4.320 0.000 0.000 0.240 115 K C 0.596 177.264 176.600 0.114 0.000 1.036 115 K CA -0.270 56.003 56.287 -0.023 0.000 0.888 115 K CB 0.742 33.225 32.500 -0.027 0.000 1.071 115 K HN 0.673 nan 8.250 nan 0.000 0.502 116 E N 0.062 120.378 120.200 0.193 0.000 2.480 116 E HA -0.096 4.254 4.350 0.000 0.000 0.258 116 E C 0.570 177.188 176.600 0.029 0.000 0.984 116 E CA 0.920 57.429 56.400 0.181 0.000 0.930 116 E CB 0.000 29.797 29.700 0.161 0.000 0.936 116 E HN 0.731 nan 8.360 nan 0.000 0.466 117 G N 2.850 111.626 108.800 -0.041 0.000 2.253 117 G HA2 -0.286 3.674 3.960 0.000 0.000 0.251 117 G HA3 -0.286 3.674 3.960 0.000 0.000 0.251 117 G C 0.256 174.997 174.900 -0.266 0.000 0.998 117 G CA 0.089 45.105 45.100 -0.140 0.000 0.621 117 G HN 0.562 nan 8.290 nan 0.000 0.524 118 V N 3.717 123.543 119.914 -0.147 0.000 2.585 118 V HA 0.262 4.382 4.120 0.000 0.000 0.296 118 V C 1.015 176.996 176.094 -0.188 0.000 1.035 118 V CA -0.480 61.741 62.300 -0.131 0.000 1.084 118 V CB 0.709 32.520 31.823 -0.021 0.000 0.953 118 V HN 0.356 nan 8.190 nan 0.000 0.483 119 H N 3.553 122.636 119.070 0.022 0.000 2.629 119 H HA 0.134 4.690 4.556 0.000 0.000 0.357 119 H C 1.345 176.683 175.328 0.016 0.000 1.121 119 H CA 0.455 56.512 56.048 0.015 0.000 1.406 119 H CB 1.257 31.024 29.762 0.008 0.000 1.456 119 H HN 0.782 nan 8.280 nan 0.000 0.579 120 G N 2.038 110.918 108.800 0.134 0.000 2.442 120 G HA2 -0.272 3.688 3.960 0.000 0.000 0.219 120 G HA3 -0.272 3.688 3.960 0.000 0.000 0.219 120 G C 1.740 176.677 174.900 0.062 0.000 1.141 120 G CA 0.726 45.871 45.100 0.074 0.000 0.763 120 G HN 0.696 nan 8.290 nan 0.000 0.554 121 G N 0.264 109.106 108.800 0.070 0.000 2.422 121 G HA2 -0.153 3.807 3.960 0.000 0.000 0.218 121 G HA3 -0.153 3.807 3.960 0.000 0.000 0.218 121 G C 1.844 176.768 174.900 0.039 0.000 1.146 121 G CA 1.736 46.855 45.100 0.032 0.000 0.769 121 G HN 0.391 nan 8.290 nan 0.000 0.547 122 T N 1.496 116.092 114.554 0.069 0.000 2.708 122 T HA -0.050 4.300 4.350 0.000 0.000 0.266 122 T C 2.415 177.148 174.700 0.055 0.000 1.037 122 T CA 1.051 63.189 62.100 0.063 0.000 1.146 122 T CB -0.212 68.705 68.868 0.083 0.000 0.865 122 T HN 0.175 nan 8.240 nan 0.000 0.435 123 L N 1.280 122.536 121.223 0.055 0.000 2.109 123 L HA -0.051 4.289 4.340 0.000 0.000 0.207 123 L C 2.784 179.680 176.870 0.044 0.000 1.086 123 L CA 0.946 55.816 54.840 0.049 0.000 0.760 123 L CB -0.720 41.368 42.059 0.048 0.000 0.910 123 L HN 0.340 nan 8.230 nan 0.000 0.437 124 N N 0.702 119.422 118.700 0.033 0.000 2.043 124 N HA -0.210 4.530 4.740 0.000 0.000 0.193 124 N C 1.753 177.294 175.510 0.052 0.000 1.037 124 N CA 1.424 54.486 53.050 0.020 0.000 0.851 124 N CB 0.167 38.648 38.487 -0.011 0.000 1.027 124 N HN 0.193 nan 8.380 nan 0.000 0.422 125 K N 1.440 121.869 120.400 0.048 0.000 2.155 125 K HA -0.086 4.235 4.320 0.000 0.000 0.203 125 K C 1.947 178.632 176.600 0.142 0.000 1.052 125 K CA 0.546 56.891 56.287 0.096 0.000 0.948 125 K CB -0.292 32.240 32.500 0.054 0.000 0.728 125 K HN 0.374 nan 8.250 nan 0.000 0.448 126 K N 1.027 121.484 120.400 0.094 0.000 2.025 126 K HA -0.068 4.252 4.320 0.000 0.000 0.207 126 K C 2.060 178.714 176.600 0.090 0.000 1.049 126 K CA 1.250 57.586 56.287 0.081 0.000 0.933 126 K CB -0.056 32.480 32.500 0.061 0.000 0.714 126 K HN 0.025 nan 8.250 nan 0.000 0.438 127 A N 0.459 123.330 122.820 0.085 0.000 1.902 127 A HA -0.192 4.128 4.320 0.000 0.000 0.217 127 A C 2.084 179.725 177.584 0.095 0.000 1.181 127 A CA 1.426 53.502 52.037 0.064 0.000 0.623 127 A CB -0.928 18.090 19.000 0.029 0.000 0.818 127 A HN 0.601 nan 8.150 nan 0.000 0.443 128 Y N 0.803 121.101 120.300 -0.002 0.000 2.145 128 Y HA -0.199 4.351 4.550 0.000 0.000 0.286 128 Y C 2.368 178.288 175.900 0.033 0.000 1.145 128 Y CA 2.193 60.295 58.100 0.003 0.000 1.148 128 Y CB -0.107 38.353 38.460 0.001 0.000 0.981 128 Y HN 0.320 nan 8.280 nan 0.000 0.507 129 E N 0.001 120.251 120.200 0.082 0.000 2.077 129 E HA -0.203 4.147 4.350 0.000 0.000 0.193 129 E C 2.181 178.796 176.600 0.025 0.000 0.989 129 E CA 1.282 57.684 56.400 0.003 0.000 0.800 129 E CB -0.654 29.094 29.700 0.080 0.000 0.746 129 E HN 0.466 nan 8.360 nan 0.000 0.452 130 L N 0.698 121.965 121.223 0.072 0.000 2.156 130 L HA 0.007 4.347 4.340 0.000 0.000 0.208 130 L C 2.145 179.106 176.870 0.151 0.000 1.095 130 L CA 1.590 56.525 54.840 0.159 0.000 0.770 130 L CB -0.653 41.509 42.059 0.171 0.000 0.914 130 L HN 0.017 nan 8.230 nan 0.000 0.439 131 A N -0.835 122.003 122.820 0.030 0.000 1.902 131 A HA -0.174 4.146 4.320 0.000 0.000 0.217 131 A C 2.160 179.712 177.584 -0.053 0.000 1.181 131 A CA 1.838 53.860 52.037 -0.024 0.000 0.623 131 A CB -0.804 18.151 19.000 -0.075 0.000 0.818 131 A HN 0.383 nan 8.150 nan 0.000 0.443 132 L N -1.875 119.261 121.223 -0.145 0.000 2.046 132 L HA -0.147 4.193 4.340 0.000 0.000 0.208 132 L C 2.405 179.263 176.870 -0.020 0.000 1.077 132 L CA 1.982 56.728 54.840 -0.156 0.000 0.747 132 L CB -0.959 40.917 42.059 -0.305 0.000 0.896 132 L HN 0.606 nan 8.230 nan 0.000 0.432 133 Y N -0.485 119.792 120.300 -0.038 0.000 2.181 133 Y HA -0.239 4.311 4.550 0.000 0.000 0.288 133 Y C 2.277 178.221 175.900 0.074 0.000 1.146 133 Y CA 1.575 59.694 58.100 0.031 0.000 1.164 133 Y CB -0.261 38.241 38.460 0.070 0.000 0.982 133 Y HN 0.077 nan 8.280 nan 0.000 0.515 134 L N -0.232 121.005 121.223 0.023 0.000 2.131 134 L HA -0.208 4.132 4.340 0.000 0.000 0.210 134 L C 2.641 179.470 176.870 -0.068 0.000 1.092 134 L CA 1.288 56.117 54.840 -0.018 0.000 0.759 134 L CB -0.449 41.673 42.059 0.105 0.000 0.903 134 L HN 0.167 nan 8.230 nan 0.000 0.435 135 R N 0.246 120.712 120.500 -0.056 0.000 2.081 135 R HA -0.174 4.166 4.340 0.000 0.000 0.235 135 R C 2.431 178.690 176.300 -0.068 0.000 1.131 135 R CA 1.684 57.757 56.100 -0.045 0.000 0.960 135 R CB -0.214 30.062 30.300 -0.039 0.000 0.856 135 R HN 0.474 nan 8.270 nan 0.000 0.436 136 R N 0.222 120.655 120.500 -0.111 0.000 2.115 136 R HA 0.093 4.433 4.340 0.000 0.000 0.226 136 R C 1.343 177.562 176.300 -0.136 0.000 1.100 136 R CA 1.248 57.283 56.100 -0.108 0.000 0.980 136 R CB -0.353 29.886 30.300 -0.102 0.000 0.875 136 R HN 0.048 nan 8.270 nan 0.000 0.445 137 S N 0.000 115.567 115.700 -0.221 0.000 2.498 137 S HA 0.000 4.470 4.470 0.000 0.000 0.327 137 S CA 0.000 58.086 58.200 -0.190 0.000 1.107 137 S CB 0.000 63.001 63.200 -0.332 0.000 0.593 137 S HN 0.000 nan 8.310 nan 0.000 0.517