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 1oni_1_A DATA FIRST_RESID 2 DATA SEQUENCE SSLIRRVIST AKAPGAIGPY SQAVLVDRTI YISGQIGMDP SSGQLVSGGV DATA SEQUENCE AEEAKQALKN MGEILKAAGC DFTNVVKTTV LLADINDFNT VNEIYKQYFK DATA SEQUENCE SNFPARAAYQ VAALPKGSRI EIEAVAIQGP LTTASL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.605 174.600 0.009 0.000 1.055 2 S CA 0.000 58.205 58.200 0.008 0.000 1.107 2 S CB 0.000 63.204 63.200 0.007 0.000 0.593 3 S N 1.790 117.495 115.700 0.009 0.000 2.617 3 S HA 0.784 5.255 4.470 0.002 0.000 0.269 3 S C -0.330 174.277 174.600 0.012 0.000 1.292 3 S CA -0.467 57.739 58.200 0.010 0.000 1.010 3 S CB 0.911 64.116 63.200 0.008 0.000 0.944 3 S HN 0.403 nan 8.310 nan 0.000 0.536 4 L N 2.104 123.335 121.223 0.015 0.000 2.354 4 L HA 0.571 4.912 4.340 0.002 0.000 0.269 4 L C -0.053 176.828 176.870 0.018 0.000 1.005 4 L CA -0.958 53.892 54.840 0.018 0.000 0.819 4 L CB 1.780 43.854 42.059 0.024 0.000 1.311 4 L HN 0.730 nan 8.230 nan 0.000 0.423 5 I N 3.399 123.980 120.570 0.018 0.000 2.474 5 I HA 0.300 4.471 4.170 0.002 0.000 0.287 5 I C -0.500 175.632 176.117 0.025 0.000 1.048 5 I CA -0.224 61.087 61.300 0.017 0.000 1.383 5 I CB 0.731 38.739 38.000 0.013 0.000 1.412 5 I HN 0.684 nan 8.210 nan 0.000 0.531 6 R N 8.411 128.926 120.500 0.024 0.000 2.476 6 R HA 0.508 4.849 4.340 0.002 0.000 0.305 6 R C -1.683 174.632 176.300 0.025 0.000 0.965 6 R CA -0.680 55.439 56.100 0.033 0.000 0.867 6 R CB 1.442 31.761 30.300 0.033 0.000 1.176 6 R HN 0.894 nan 8.270 nan 0.000 0.447 7 R N 1.780 122.297 120.500 0.027 0.000 2.621 7 R HA 0.441 4.782 4.340 0.002 0.000 0.284 7 R C -1.040 175.273 176.300 0.022 0.000 0.998 7 R CA -0.964 55.147 56.100 0.018 0.000 0.895 7 R CB 1.762 32.069 30.300 0.011 0.000 1.195 7 R HN 0.117 nan 8.270 nan 0.000 0.450 8 V N 4.414 124.336 119.914 0.014 0.000 2.455 8 V HA 0.159 4.280 4.120 0.002 0.000 0.273 8 V C 0.580 176.676 176.094 0.003 0.000 1.045 8 V CA -0.558 61.749 62.300 0.011 0.000 0.976 8 V CB 0.740 32.562 31.823 -0.001 0.000 0.993 8 V HN 0.600 nan 8.190 nan 0.000 0.475 9 I N 5.135 125.710 120.570 0.007 0.000 2.441 9 I HA 0.370 4.541 4.170 0.002 0.000 0.287 9 I C 0.496 176.607 176.117 -0.011 0.000 1.049 9 I CA 0.444 61.743 61.300 -0.002 0.000 1.381 9 I CB 1.057 39.057 38.000 0.001 0.000 1.409 9 I HN 0.805 nan 8.210 nan 0.000 0.523 10 S N 3.304 118.993 115.700 -0.018 0.000 2.668 10 S HA 0.601 5.072 4.470 0.002 0.000 0.277 10 S C -0.539 174.048 174.600 -0.022 0.000 1.170 10 S CA -0.688 57.496 58.200 -0.025 0.000 0.994 10 S CB 2.127 65.305 63.200 -0.037 0.000 1.051 10 S HN 0.700 nan 8.310 nan 0.000 0.484 11 T N 1.111 115.654 114.554 -0.020 0.000 2.893 11 T HA 0.690 5.041 4.350 0.002 0.000 0.291 11 T C 1.009 175.700 174.700 -0.014 0.000 1.028 11 T CA -0.076 62.014 62.100 -0.017 0.000 0.995 11 T CB 1.393 70.250 68.868 -0.018 0.000 1.051 11 T HN 1.129 nan 8.240 nan 0.000 0.470 12 A N 3.170 125.983 122.820 -0.012 0.000 2.167 12 A HA 0.186 4.507 4.320 0.002 0.000 0.214 12 A C 1.794 179.375 177.584 -0.004 0.000 1.151 12 A CA 0.655 52.687 52.037 -0.009 0.000 0.735 12 A CB -0.314 18.681 19.000 -0.008 0.000 0.802 12 A HN 0.864 nan 8.150 nan 0.000 0.467 13 K N -0.236 120.161 120.400 -0.004 0.000 2.487 13 K HA 0.334 4.655 4.320 0.002 0.000 0.192 13 K C 0.402 177.004 176.600 0.003 0.000 1.027 13 K CA 0.453 56.740 56.287 -0.000 0.000 1.054 13 K CB 0.106 32.605 32.500 -0.002 0.000 0.824 13 K HN 0.431 nan 8.250 nan 0.000 0.510 14 A N 1.868 124.689 122.820 0.002 0.000 2.423 14 A HA 0.539 4.860 4.320 0.002 0.000 0.304 14 A C -2.778 174.814 177.584 0.012 0.000 1.104 14 A CA -1.988 50.054 52.037 0.009 0.000 0.757 14 A CB 0.923 19.928 19.000 0.008 0.000 1.313 14 A HN -0.164 nan 8.150 nan 0.000 0.423 15 P HA 0.245 nan 4.420 nan 0.000 0.265 15 P C 0.416 177.729 177.300 0.022 0.000 1.193 15 P CA 0.482 63.598 63.100 0.028 0.000 0.765 15 P CB 0.592 32.319 31.700 0.045 0.000 0.823 16 G N 2.083 110.885 108.800 0.003 0.000 2.539 16 G HA2 0.329 4.290 3.960 0.002 0.000 0.258 16 G HA3 0.329 4.290 3.960 0.002 0.000 0.258 16 G C 1.155 176.019 174.900 -0.059 0.000 1.202 16 G CA 0.066 45.146 45.100 -0.033 0.000 0.851 16 G HN 0.512 nan 8.290 nan 0.000 0.556 17 A N 1.453 124.155 122.820 -0.197 0.000 1.859 17 A HA -0.123 4.198 4.320 0.002 0.000 0.218 17 A C 1.509 178.947 177.584 -0.244 0.000 1.242 17 A CA 1.656 53.381 52.037 -0.520 0.000 0.661 17 A CB -0.960 17.650 19.000 -0.651 0.000 0.842 17 A HN 1.384 nan 8.150 nan 0.000 0.455 18 I N -1.407 119.074 120.570 -0.150 0.000 7.474 18 I HA -0.140 4.031 4.170 0.002 0.000 0.126 18 I C 0.407 176.555 176.117 0.052 0.000 1.805 18 I CA 0.498 61.782 61.300 -0.026 0.000 2.128 18 I CB -1.996 36.019 38.000 0.024 0.000 3.592 18 I HN 1.193 nan 8.210 nan 0.000 0.196 19 G N 4.739 113.534 108.800 -0.008 0.000 2.352 19 G HA2 0.335 4.296 3.960 0.002 0.000 0.302 19 G HA3 0.335 4.296 3.960 0.002 0.000 0.302 19 G C -3.017 171.909 174.900 0.043 0.000 1.370 19 G CA -0.443 44.724 45.100 0.112 0.000 0.918 19 G HN 0.132 nan 8.290 nan 0.000 0.610 20 P HA 0.292 nan 4.420 nan 0.000 0.228 20 P C -1.011 176.401 177.300 0.186 0.000 1.748 20 P CA 0.219 63.376 63.100 0.096 0.000 0.909 20 P CB -1.039 30.710 31.700 0.081 0.000 1.882 21 Y N -2.826 117.477 120.300 0.005 0.000 2.625 21 Y HA 0.709 5.260 4.550 0.002 0.000 0.338 21 Y C -0.778 175.128 175.900 0.010 0.000 1.123 21 Y CA -1.330 56.775 58.100 0.007 0.000 1.046 21 Y CB 0.625 39.090 38.460 0.009 0.000 1.299 21 Y HN -0.243 nan 8.280 nan 0.000 0.464 22 S N 1.250 116.961 115.700 0.018 0.000 2.578 22 S HA 0.225 4.696 4.470 0.002 0.000 0.301 22 S C 0.441 175.079 174.600 0.063 0.000 1.091 22 S CA -0.891 57.278 58.200 -0.053 0.000 1.032 22 S CB 1.802 65.005 63.200 0.005 0.000 1.064 22 S HN 0.865 nan 8.310 nan 0.000 0.508 23 Q N 0.611 120.419 119.800 0.013 0.000 2.135 23 Q HA 0.021 4.362 4.340 0.002 0.000 0.204 23 Q C 0.462 176.521 176.000 0.097 0.000 0.981 23 Q CA 1.230 57.081 55.803 0.080 0.000 0.856 23 Q CB -0.012 28.744 28.738 0.030 0.000 0.902 23 Q HN 0.745 nan 8.270 nan 0.000 0.425 24 A N -0.819 122.045 122.820 0.073 0.000 2.597 24 A HA 0.567 4.888 4.320 0.002 0.000 0.292 24 A C -1.633 175.999 177.584 0.081 0.000 1.057 24 A CA -0.702 51.387 52.037 0.087 0.000 0.674 24 A CB 1.589 20.625 19.000 0.060 0.000 1.278 24 A HN -0.051 nan 8.150 nan 0.000 0.416 25 V N 1.485 121.470 119.914 0.119 0.000 2.531 25 V HA 0.574 4.695 4.120 0.002 0.000 0.301 25 V C -0.843 175.331 176.094 0.134 0.000 1.034 25 V CA -0.479 61.889 62.300 0.115 0.000 0.865 25 V CB 1.459 33.355 31.823 0.121 0.000 0.995 25 V HN 0.962 nan 8.190 nan 0.000 0.424 26 L N 6.042 127.314 121.223 0.081 0.000 2.295 26 L HA 0.836 5.177 4.340 0.002 0.000 0.285 26 L C -0.586 176.327 176.870 0.073 0.000 1.035 26 L CA -0.010 54.866 54.840 0.060 0.000 0.806 26 L CB 1.603 43.676 42.059 0.024 0.000 1.214 26 L HN 0.480 nan 8.230 nan 0.000 0.426 27 V N 5.253 125.217 119.914 0.082 0.000 2.637 27 V HA 0.341 4.462 4.120 0.002 0.000 0.274 27 V C -0.810 175.323 176.094 0.064 0.000 1.004 27 V CA -0.245 62.105 62.300 0.084 0.000 0.894 27 V CB 0.885 32.784 31.823 0.126 0.000 1.046 27 V HN 0.944 nan 8.190 nan 0.000 0.467 28 D N 6.216 126.638 120.400 0.038 0.000 2.927 28 D HA -0.190 4.451 4.640 0.002 0.000 0.236 28 D C 1.059 177.367 176.300 0.013 0.000 1.163 28 D CA 1.533 55.547 54.000 0.024 0.000 0.801 28 D CB -0.191 40.626 40.800 0.029 0.000 0.975 28 D HN 0.931 nan 8.370 nan 0.000 0.413 29 R N -1.728 118.773 120.500 0.002 0.000 3.603 29 R HA -0.161 4.180 4.340 0.002 0.000 0.479 29 R C -0.085 176.191 176.300 -0.041 0.000 0.745 29 R CA 1.575 57.666 56.100 -0.015 0.000 1.476 29 R CB -2.644 27.648 30.300 -0.012 0.000 2.147 29 R HN 0.476 nan 8.270 nan 0.000 0.447 30 T N 2.707 117.230 114.554 -0.052 0.000 2.767 30 T HA 0.656 5.007 4.350 0.002 0.000 0.288 30 T C 0.507 175.089 174.700 -0.198 0.000 0.963 30 T CA -0.334 61.671 62.100 -0.159 0.000 1.019 30 T CB 1.271 70.020 68.868 -0.199 0.000 0.923 30 T HN 0.084 nan 8.240 nan 0.000 0.468 31 I N 3.658 124.082 120.570 -0.243 0.000 2.330 31 I HA 0.314 4.485 4.170 0.002 0.000 0.289 31 I C -0.810 175.156 176.117 -0.251 0.000 1.001 31 I CA -0.876 60.332 61.300 -0.153 0.000 1.193 31 I CB 0.770 38.725 38.000 -0.075 0.000 1.345 31 I HN 0.571 nan 8.210 nan 0.000 0.461 32 Y N 6.740 127.058 120.300 0.030 0.000 2.367 32 Y HA 0.498 5.049 4.550 0.001 0.000 0.342 32 Y C 0.215 176.141 175.900 0.042 0.000 0.979 32 Y CA -0.430 57.693 58.100 0.038 0.000 1.161 32 Y CB 0.700 39.182 38.460 0.036 0.000 1.155 32 Y HN 0.376 nan 8.280 nan 0.000 0.503 33 I N 2.645 123.304 120.570 0.148 0.000 2.359 33 I HA 0.236 4.407 4.170 0.002 0.000 0.294 33 I C 0.282 176.472 176.117 0.122 0.000 0.987 33 I CA -0.557 60.811 61.300 0.113 0.000 1.225 33 I CB 1.352 39.398 38.000 0.077 0.000 1.366 33 I HN 0.541 nan 8.210 nan 0.000 0.466 34 S N 3.505 119.278 115.700 0.122 0.000 2.576 34 S HA 0.128 4.599 4.470 0.002 0.000 0.272 34 S C 0.634 175.277 174.600 0.071 0.000 1.352 34 S CA -0.473 57.792 58.200 0.107 0.000 1.021 34 S CB 0.743 64.042 63.200 0.166 0.000 0.887 34 S HN 0.829 nan 8.310 nan 0.000 0.542 35 G N 2.054 110.871 108.800 0.028 0.000 2.299 35 G HA2 0.202 4.163 3.960 0.002 0.000 0.256 35 G HA3 0.202 4.163 3.960 0.002 0.000 0.256 35 G C -0.342 174.568 174.900 0.016 0.000 1.259 35 G CA -0.359 44.749 45.100 0.012 0.000 0.943 35 G HN 0.484 nan 8.290 nan 0.000 0.479 36 Q N 0.940 120.760 119.800 0.033 0.000 2.256 36 Q HA 0.506 4.847 4.340 0.002 0.000 0.257 36 Q C 0.512 176.521 176.000 0.016 0.000 0.936 36 Q CA -0.403 55.420 55.803 0.034 0.000 0.903 36 Q CB 2.202 30.967 28.738 0.045 0.000 1.263 36 Q HN 0.721 nan 8.270 nan 0.000 0.440 37 I N -3.066 117.511 120.570 0.012 0.000 3.170 37 I HA 0.686 4.857 4.170 0.002 0.000 0.312 37 I C 0.783 176.905 176.117 0.007 0.000 1.085 37 I CA -1.376 59.925 61.300 0.003 0.000 0.999 37 I CB 1.605 39.602 38.000 -0.005 0.000 1.233 37 I HN 0.520 nan 8.210 nan 0.000 0.467 38 G N 2.391 111.193 108.800 0.004 0.000 3.392 38 G HA2 0.243 4.204 3.960 0.002 0.000 0.247 38 G HA3 0.243 4.204 3.960 0.002 0.000 0.247 38 G C -0.044 174.862 174.900 0.010 0.000 1.161 38 G CA -0.257 44.847 45.100 0.006 0.000 1.739 38 G HN 0.562 nan 8.290 nan 0.000 0.619 39 M N 0.965 120.574 119.600 0.014 0.000 2.211 39 M HA 0.176 4.657 4.480 0.002 0.000 0.356 39 M C -0.176 176.135 176.300 0.018 0.000 1.216 39 M CA -0.514 54.797 55.300 0.018 0.000 1.134 39 M CB 0.931 33.547 32.600 0.027 0.000 1.564 39 M HN 0.069 nan 8.290 nan 0.000 0.463 40 D N 5.918 126.329 120.400 0.017 0.000 2.312 40 D HA 0.150 4.791 4.640 0.002 0.000 0.252 40 D C -1.916 174.395 176.300 0.017 0.000 1.150 40 D CA -1.619 52.391 54.000 0.017 0.000 0.870 40 D CB 1.538 42.347 40.800 0.015 0.000 1.153 40 D HN 0.360 nan 8.370 nan 0.000 0.457 41 P HA -0.135 nan 4.420 nan 0.000 0.220 41 P C 1.299 178.606 177.300 0.012 0.000 1.148 41 P CA 0.823 63.932 63.100 0.015 0.000 0.803 41 P CB 0.266 31.973 31.700 0.013 0.000 0.782 42 S N 0.134 115.841 115.700 0.012 0.000 2.315 42 S HA -0.097 4.374 4.470 0.002 0.000 0.211 42 S C 2.198 176.804 174.600 0.010 0.000 1.029 42 S CA 1.666 59.871 58.200 0.009 0.000 0.956 42 S CB -1.484 61.721 63.200 0.009 0.000 0.918 42 S HN 0.216 nan 8.310 nan 0.000 0.470 43 S N 0.545 116.251 115.700 0.011 0.000 2.500 43 S HA 0.168 4.639 4.470 0.002 0.000 0.239 43 S C 1.818 176.425 174.600 0.012 0.000 0.989 43 S CA 1.382 59.588 58.200 0.011 0.000 0.951 43 S CB -1.393 61.813 63.200 0.011 0.000 0.759 43 S HN 1.811 nan 8.310 nan 0.000 0.523 44 G N 0.321 109.130 108.800 0.015 0.000 2.205 44 G HA2 -0.293 3.669 3.960 0.002 0.000 0.269 44 G HA3 -0.293 3.669 3.960 0.002 0.000 0.269 44 G C -0.106 174.805 174.900 0.019 0.000 0.977 44 G CA 0.778 45.889 45.100 0.019 0.000 0.652 44 G HN 0.685 nan 8.290 nan 0.000 0.539 45 Q N -0.841 118.968 119.800 0.015 0.000 2.297 45 Q HA 0.696 5.037 4.340 0.002 0.000 0.268 45 Q C 0.496 176.504 176.000 0.013 0.000 1.045 45 Q CA -1.069 54.742 55.803 0.013 0.000 0.861 45 Q CB 1.809 30.554 28.738 0.011 0.000 1.344 45 Q HN 0.260 nan 8.270 nan 0.000 0.452 46 L N 1.918 123.147 121.223 0.011 0.000 2.485 46 L HA 0.048 4.389 4.340 0.002 0.000 0.275 46 L C 0.246 177.122 176.870 0.009 0.000 1.207 46 L CA -0.366 54.480 54.840 0.009 0.000 0.855 46 L CB 0.418 42.480 42.059 0.005 0.000 1.114 46 L HN 0.486 nan 8.230 nan 0.000 0.485 47 V N 0.982 120.902 119.914 0.010 0.000 3.051 47 V HA 0.212 4.333 4.120 0.002 0.000 0.306 47 V C 0.595 176.694 176.094 0.010 0.000 1.083 47 V CA -0.696 61.611 62.300 0.011 0.000 1.104 47 V CB 1.176 33.007 31.823 0.014 0.000 1.027 47 V HN 0.744 nan 8.190 nan 0.000 0.483 48 S N 1.800 117.506 115.700 0.010 0.000 2.632 48 S HA 0.700 5.171 4.470 0.002 0.000 0.271 48 S C 1.086 175.692 174.600 0.010 0.000 1.260 48 S CA 0.424 58.630 58.200 0.009 0.000 1.010 48 S CB 0.981 64.186 63.200 0.008 0.000 0.965 48 S HN 2.067 nan 8.310 nan 0.000 0.534 49 G N 0.282 109.087 108.800 0.009 0.000 2.229 49 G HA2 0.219 4.180 3.960 0.002 0.000 0.189 49 G HA3 0.219 4.180 3.960 0.002 0.000 0.189 49 G C 0.678 175.584 174.900 0.009 0.000 1.000 49 G CA 0.052 45.158 45.100 0.010 0.000 0.663 49 G HN 1.730 nan 8.290 nan 0.000 0.493 50 G N -1.316 107.488 108.800 0.006 0.000 2.593 50 G HA2 0.014 3.975 3.960 0.002 0.000 0.237 50 G HA3 0.014 3.975 3.960 0.002 0.000 0.237 50 G C 1.144 176.048 174.900 0.006 0.000 1.312 50 G CA 1.296 46.398 45.100 0.004 0.000 0.896 50 G HN 1.551 nan 8.290 nan 0.000 0.574 51 V N 1.009 120.925 119.914 0.004 0.000 2.392 51 V HA 0.048 4.169 4.120 0.002 0.000 0.249 51 V C 3.286 179.393 176.094 0.021 0.000 1.059 51 V CA 3.663 65.967 62.300 0.006 0.000 1.051 51 V CB -1.107 30.715 31.823 -0.002 0.000 0.658 51 V HN 1.977 nan 8.190 nan 0.000 0.455 52 A N -0.609 122.227 122.820 0.026 0.000 1.858 52 A HA -0.195 4.126 4.320 0.002 0.000 0.216 52 A C 2.139 179.748 177.584 0.041 0.000 1.190 52 A CA 1.808 53.869 52.037 0.039 0.000 0.617 52 A CB -0.576 18.446 19.000 0.036 0.000 0.827 52 A HN 0.586 nan 8.150 nan 0.000 0.443 53 E N 0.011 120.230 120.200 0.031 0.000 2.106 53 E HA -0.153 4.198 4.350 0.002 0.000 0.192 53 E C 1.927 178.541 176.600 0.025 0.000 0.984 53 E CA 1.286 57.704 56.400 0.030 0.000 0.806 53 E CB -0.380 29.334 29.700 0.023 0.000 0.750 53 E HN 0.780 nan 8.360 nan 0.000 0.458 54 E N 0.714 120.925 120.200 0.018 0.000 2.106 54 E HA -0.086 4.265 4.350 0.002 0.000 0.192 54 E C 2.023 178.630 176.600 0.011 0.000 0.984 54 E CA 0.852 57.258 56.400 0.011 0.000 0.806 54 E CB -0.045 29.658 29.700 0.005 0.000 0.750 54 E HN 0.175 nan 8.360 nan 0.000 0.458 55 A N 1.829 124.662 122.820 0.021 0.000 1.873 55 A HA -0.215 4.106 4.320 0.002 0.000 0.215 55 A C 1.950 179.533 177.584 -0.002 0.000 1.186 55 A CA 1.385 53.438 52.037 0.027 0.000 0.616 55 A CB -0.266 18.772 19.000 0.063 0.000 0.823 55 A HN 0.034 nan 8.150 nan 0.000 0.442 56 K N -0.946 119.470 120.400 0.026 0.000 2.032 56 K HA -0.244 4.077 4.320 0.002 0.000 0.209 56 K C 2.392 178.968 176.600 -0.039 0.000 1.048 56 K CA 1.826 58.130 56.287 0.029 0.000 0.927 56 K CB -0.157 32.401 32.500 0.097 0.000 0.712 56 K HN 0.515 nan 8.250 nan 0.000 0.441 57 Q N 0.812 120.607 119.800 -0.009 0.000 2.079 57 Q HA -0.080 4.261 4.340 0.002 0.000 0.200 57 Q C 1.883 177.863 176.000 -0.032 0.000 0.974 57 Q CA 1.801 57.599 55.803 -0.009 0.000 0.840 57 Q CB -0.252 28.491 28.738 0.008 0.000 0.898 57 Q HN 0.306 nan 8.270 nan 0.000 0.430 58 A N 0.174 122.975 122.820 -0.032 0.000 1.908 58 A HA -0.155 4.166 4.320 0.002 0.000 0.218 58 A C 2.103 179.654 177.584 -0.055 0.000 1.181 58 A CA 1.529 53.553 52.037 -0.023 0.000 0.627 58 A CB -0.806 18.193 19.000 -0.002 0.000 0.818 58 A HN 0.460 nan 8.150 nan 0.000 0.445 59 L N -0.771 120.350 121.223 -0.171 0.000 2.093 59 L HA -0.182 4.159 4.340 0.002 0.000 0.208 59 L C 2.577 179.292 176.870 -0.257 0.000 1.085 59 L CA 1.532 56.163 54.840 -0.349 0.000 0.755 59 L CB -0.387 41.095 42.059 -0.962 0.000 0.904 59 L HN 0.353 nan 8.230 nan 0.000 0.435 60 K N -0.123 120.148 120.400 -0.216 0.000 2.057 60 K HA -0.148 4.173 4.320 0.002 0.000 0.207 60 K C 1.908 178.517 176.600 0.015 0.000 1.049 60 K CA 1.367 57.647 56.287 -0.012 0.000 0.931 60 K CB -0.301 32.218 32.500 0.032 0.000 0.714 60 K HN 0.285 nan 8.250 nan 0.000 0.440 61 N N 1.297 119.995 118.700 -0.004 0.000 2.069 61 N HA -0.201 4.540 4.740 0.002 0.000 0.191 61 N C 1.720 177.229 175.510 -0.001 0.000 1.031 61 N CA 1.349 54.402 53.050 0.005 0.000 0.852 61 N CB -0.261 38.234 38.487 0.013 0.000 1.018 61 N HN 0.211 nan 8.380 nan 0.000 0.423 62 M N 0.423 120.030 119.600 0.010 0.000 2.159 62 M HA -0.074 4.407 4.480 0.002 0.000 0.263 62 M C 1.883 178.097 176.300 -0.143 0.000 1.063 62 M CA 1.834 57.133 55.300 -0.002 0.000 1.110 62 M CB -0.348 32.311 32.600 0.098 0.000 1.374 62 M HN 0.153 nan 8.290 nan 0.000 0.411 63 G N 0.032 108.744 108.800 -0.147 0.000 2.418 63 G HA2 -0.202 3.759 3.960 0.002 0.000 0.217 63 G HA3 -0.202 3.759 3.960 0.002 0.000 0.217 63 G C 1.314 176.082 174.900 -0.220 0.000 1.158 63 G CA 0.739 45.601 45.100 -0.397 0.000 0.771 63 G HN 0.461 nan 8.290 nan 0.000 0.545 64 E N 0.388 120.533 120.200 -0.090 0.000 2.106 64 E HA -0.025 4.326 4.350 0.002 0.000 0.192 64 E C 2.581 179.138 176.600 -0.071 0.000 0.984 64 E CA 0.384 56.748 56.400 -0.060 0.000 0.806 64 E CB -0.134 29.552 29.700 -0.022 0.000 0.750 64 E HN 0.526 nan 8.360 nan 0.000 0.458 65 I N 0.730 121.256 120.570 -0.073 0.000 2.252 65 I HA -0.251 3.920 4.170 0.002 0.000 0.245 65 I C 2.434 178.498 176.117 -0.088 0.000 1.102 65 I CA 0.727 61.992 61.300 -0.058 0.000 1.385 65 I CB -0.214 37.768 38.000 -0.030 0.000 1.064 65 I HN 0.034 nan 8.210 nan 0.000 0.414 66 L N 0.609 121.739 121.223 -0.154 0.000 2.017 66 L HA -0.257 4.084 4.340 0.002 0.000 0.208 66 L C 2.632 179.415 176.870 -0.145 0.000 1.073 66 L CA 1.537 56.267 54.840 -0.183 0.000 0.745 66 L CB -0.560 41.293 42.059 -0.342 0.000 0.894 66 L HN 0.198 nan 8.230 nan 0.000 0.432 67 K N 0.224 120.535 120.400 -0.148 0.000 2.063 67 K HA -0.218 4.103 4.320 0.002 0.000 0.208 67 K C 2.051 178.612 176.600 -0.065 0.000 1.048 67 K CA 1.490 57.718 56.287 -0.098 0.000 0.928 67 K CB -0.130 32.321 32.500 -0.080 0.000 0.713 67 K HN 0.300 nan 8.250 nan 0.000 0.442 68 A N 0.394 123.179 122.820 -0.057 0.000 2.067 68 A HA 0.007 4.328 4.320 0.002 0.000 0.219 68 A C 1.927 179.490 177.584 -0.035 0.000 1.158 68 A CA 1.508 53.522 52.037 -0.039 0.000 0.661 68 A CB -0.367 18.614 19.000 -0.032 0.000 0.801 68 A HN 0.423 nan 8.150 nan 0.000 0.452 69 A N -1.515 121.279 122.820 -0.044 0.000 2.337 69 A HA 0.451 4.772 4.320 0.002 0.000 0.227 69 A C 1.557 179.118 177.584 -0.038 0.000 1.259 69 A CA 0.890 52.905 52.037 -0.037 0.000 0.870 69 A CB -1.047 17.930 19.000 -0.037 0.000 0.927 69 A HN 1.781 nan 8.150 nan 0.000 0.497 70 G N -1.647 107.128 108.800 -0.042 0.000 2.160 70 G HA2 -0.272 3.690 3.960 0.002 0.000 0.251 70 G HA3 -0.272 3.690 3.960 0.002 0.000 0.251 70 G C 0.192 175.065 174.900 -0.046 0.000 1.008 70 G CA 0.327 45.404 45.100 -0.038 0.000 0.724 70 G HN 0.658 nan 8.290 nan 0.000 0.514 71 C N -0.235 119.025 119.300 -0.067 0.000 2.871 71 C HA 0.940 5.401 4.460 0.002 0.000 0.351 71 C C 0.216 175.134 174.990 -0.119 0.000 1.338 71 C CA 0.131 59.102 59.018 -0.078 0.000 1.686 71 C CB 1.884 29.574 27.740 -0.084 0.000 2.135 71 C HN 0.780 nan 8.230 nan 0.000 0.476 72 D N -1.492 118.835 120.400 -0.123 0.000 2.837 72 D HA 0.372 5.014 4.640 0.002 0.000 0.294 72 D C 0.105 176.278 176.300 -0.212 0.000 1.158 72 D CA -0.706 53.175 54.000 -0.199 0.000 1.073 72 D CB -0.115 40.641 40.800 -0.074 0.000 1.419 72 D HN 0.290 nan 8.370 nan 0.000 0.584 73 F N -0.206 119.701 119.950 -0.072 0.000 2.365 73 F HA -0.040 4.489 4.527 0.002 0.000 0.300 73 F C 2.540 178.374 175.800 0.055 0.000 1.090 73 F CA 1.498 59.434 58.000 -0.106 0.000 1.408 73 F CB -0.369 38.395 39.000 -0.394 0.000 1.060 73 F HN 0.490 nan 8.300 nan 0.000 0.534 74 T N -2.874 111.786 114.554 0.175 0.000 3.007 74 T HA -0.136 4.215 4.350 0.002 0.000 0.270 74 T C 1.542 176.310 174.700 0.113 0.000 1.107 74 T CA 1.116 63.301 62.100 0.142 0.000 1.118 74 T CB -0.468 68.446 68.868 0.076 0.000 0.889 74 T HN 0.289 nan 8.240 nan 0.000 0.506 75 N N 1.082 119.830 118.700 0.080 0.000 2.494 75 N HA 0.063 4.804 4.740 0.002 0.000 0.182 75 N C 0.041 175.598 175.510 0.078 0.000 1.076 75 N CA 0.154 53.234 53.050 0.051 0.000 0.908 75 N CB 0.170 38.659 38.487 0.003 0.000 0.967 75 N HN 0.334 nan 8.380 nan 0.000 0.449 76 V N 2.124 122.137 119.914 0.164 0.000 2.555 76 V HA 0.009 4.130 4.120 0.002 0.000 0.286 76 V C 1.515 177.691 176.094 0.136 0.000 1.044 76 V CA -0.019 62.395 62.300 0.189 0.000 1.026 76 V CB 1.574 33.643 31.823 0.411 0.000 0.981 76 V HN 0.055 nan 8.190 nan 0.000 0.480 77 V N 1.256 121.214 119.914 0.074 0.000 3.635 77 V HA 0.490 4.611 4.120 0.002 0.000 0.266 77 V C 0.304 176.424 176.094 0.044 0.000 1.316 77 V CA 0.319 62.650 62.300 0.053 0.000 1.060 77 V CB 0.179 32.017 31.823 0.026 0.000 0.820 77 V HN 0.708 nan 8.190 nan 0.000 0.447 78 K N 1.701 122.126 120.400 0.042 0.000 2.550 78 K HA 0.627 4.948 4.320 0.002 0.000 0.252 78 K C -0.667 175.960 176.600 0.045 0.000 0.943 78 K CA 0.518 56.828 56.287 0.039 0.000 0.806 78 K CB 1.979 34.506 32.500 0.045 0.000 1.289 78 K HN 0.508 nan 8.250 nan 0.000 0.435 79 T N -0.715 113.860 114.554 0.034 0.000 2.916 79 T HA 0.721 5.072 4.350 0.002 0.000 0.292 79 T C -0.744 173.984 174.700 0.048 0.000 1.064 79 T CA -0.730 61.404 62.100 0.057 0.000 1.011 79 T CB 1.728 70.639 68.868 0.071 0.000 1.152 79 T HN 0.361 nan 8.240 nan 0.000 0.510 80 T N 1.447 116.028 114.554 0.046 0.000 2.841 80 T HA 0.578 4.929 4.350 0.002 0.000 0.285 80 T C -0.799 173.871 174.700 -0.051 0.000 0.991 80 T CA -0.567 61.533 62.100 -0.001 0.000 0.966 80 T CB 1.381 70.255 68.868 0.009 0.000 0.962 80 T HN 0.632 nan 8.240 nan 0.000 0.438 81 V N 5.332 125.176 119.914 -0.116 0.000 2.334 81 V HA 0.446 4.567 4.120 0.002 0.000 0.281 81 V C -0.417 175.482 176.094 -0.326 0.000 1.016 81 V CA -0.725 61.494 62.300 -0.135 0.000 0.832 81 V CB 0.967 32.755 31.823 -0.059 0.000 0.999 81 V HN 0.708 nan 8.190 nan 0.000 0.439 82 L N 6.630 127.670 121.223 -0.305 0.000 2.296 82 L HA 0.627 4.969 4.340 0.002 0.000 0.286 82 L C -0.514 176.197 176.870 -0.265 0.000 1.023 82 L CA -0.240 54.367 54.840 -0.388 0.000 0.812 82 L CB 1.309 43.188 42.059 -0.300 0.000 1.223 82 L HN 0.398 nan 8.230 nan 0.000 0.421 83 L N 1.985 123.037 121.223 -0.285 0.000 2.342 83 L HA 0.583 4.924 4.340 0.002 0.000 0.271 83 L C 0.996 177.778 176.870 -0.146 0.000 1.008 83 L CA -0.492 54.214 54.840 -0.223 0.000 0.818 83 L CB 1.950 43.816 42.059 -0.321 0.000 1.296 83 L HN 0.726 nan 8.230 nan 0.000 0.427 84 A N 0.446 123.202 122.820 -0.106 0.000 2.067 84 A HA -0.012 4.309 4.320 0.002 0.000 0.217 84 A C 0.353 177.895 177.584 -0.070 0.000 1.156 84 A CA 1.059 53.054 52.037 -0.071 0.000 0.683 84 A CB -0.158 18.810 19.000 -0.052 0.000 0.808 84 A HN 0.737 nan 8.150 nan 0.000 0.455 85 D N -1.510 118.832 120.400 -0.095 0.000 2.613 85 D HA 0.230 4.871 4.640 0.002 0.000 0.230 85 D C 0.251 176.476 176.300 -0.126 0.000 1.365 85 D CA -0.586 53.364 54.000 -0.083 0.000 0.976 85 D CB 0.844 41.612 40.800 -0.053 0.000 1.415 85 D HN -0.075 nan 8.370 nan 0.000 0.589 86 I N 4.055 124.551 120.570 -0.124 0.000 2.423 86 I HA -0.188 3.983 4.170 0.002 0.000 0.254 86 I C 1.309 177.374 176.117 -0.087 0.000 1.151 86 I CA 1.513 62.716 61.300 -0.162 0.000 1.421 86 I CB -0.220 37.734 38.000 -0.076 0.000 1.079 86 I HN 0.398 nan 8.210 nan 0.000 0.431 87 N N 0.172 118.849 118.700 -0.039 0.000 2.550 87 N HA -0.112 4.629 4.740 0.002 0.000 0.186 87 N C 0.772 176.292 175.510 0.017 0.000 1.110 87 N CA 0.678 53.731 53.050 0.006 0.000 0.912 87 N CB -0.055 38.434 38.487 0.004 0.000 0.968 87 N HN 0.319 nan 8.380 nan 0.000 0.448 88 D N -0.259 120.129 120.400 -0.020 0.000 2.349 88 D HA -0.018 4.623 4.640 0.002 0.000 0.224 88 D C 1.077 177.423 176.300 0.076 0.000 1.029 88 D CA 0.124 54.125 54.000 0.003 0.000 0.879 88 D CB -0.042 40.736 40.800 -0.037 0.000 0.906 88 D HN 0.148 nan 8.370 nan 0.000 0.528 89 F N 1.842 121.769 119.950 -0.038 0.000 2.095 89 F HA -0.181 4.347 4.527 0.002 0.000 0.298 89 F C 2.106 177.876 175.800 -0.051 0.000 1.104 89 F CA 0.925 58.891 58.000 -0.057 0.000 1.232 89 F CB -0.819 38.141 39.000 -0.067 0.000 0.987 89 F HN 0.115 nan 8.300 nan 0.000 0.475 90 N N -1.007 117.787 118.700 0.157 0.000 2.069 90 N HA -0.205 4.536 4.740 0.002 0.000 0.191 90 N C 1.643 177.190 175.510 0.061 0.000 1.031 90 N CA 1.959 55.044 53.050 0.059 0.000 0.852 90 N CB -0.092 38.416 38.487 0.035 0.000 1.018 90 N HN 0.191 nan 8.380 nan 0.000 0.423 91 T N 0.318 114.917 114.554 0.075 0.000 2.708 91 T HA -0.076 4.275 4.350 0.002 0.000 0.266 91 T C 2.013 176.768 174.700 0.092 0.000 1.037 91 T CA 1.147 63.288 62.100 0.068 0.000 1.146 91 T CB -0.268 68.632 68.868 0.054 0.000 0.865 91 T HN 0.073 nan 8.240 nan 0.000 0.435 92 V N 2.552 122.540 119.914 0.122 0.000 2.343 92 V HA -0.183 3.938 4.120 0.002 0.000 0.247 92 V C 2.456 178.649 176.094 0.165 0.000 1.051 92 V CA 1.511 63.903 62.300 0.154 0.000 1.036 92 V CB -0.630 31.299 31.823 0.177 0.000 0.654 92 V HN 0.441 nan 8.190 nan 0.000 0.451 93 N N -0.115 118.645 118.700 0.100 0.000 2.166 93 N HA -0.156 4.585 4.740 0.002 0.000 0.186 93 N C 1.862 177.417 175.510 0.074 0.000 1.019 93 N CA 1.142 54.190 53.050 -0.002 0.000 0.856 93 N CB -0.298 38.089 38.487 -0.166 0.000 0.993 93 N HN 0.450 nan 8.380 nan 0.000 0.426 94 E N 0.796 121.038 120.200 0.070 0.000 2.077 94 E HA -0.062 4.289 4.350 0.002 0.000 0.193 94 E C 2.185 178.850 176.600 0.108 0.000 0.989 94 E CA 0.506 56.949 56.400 0.071 0.000 0.800 94 E CB -0.186 29.544 29.700 0.050 0.000 0.746 94 E HN 0.442 nan 8.360 nan 0.000 0.452 95 I N -0.227 120.430 120.570 0.145 0.000 2.233 95 I HA -0.262 3.909 4.170 0.002 0.000 0.243 95 I C 2.405 178.695 176.117 0.287 0.000 1.093 95 I CA 0.809 62.222 61.300 0.189 0.000 1.380 95 I CB -0.385 37.723 38.000 0.181 0.000 1.067 95 I HN 0.050 nan 8.210 nan 0.000 0.413 96 Y N 2.148 122.545 120.300 0.162 0.000 2.139 96 Y HA -0.313 4.238 4.550 0.002 0.000 0.282 96 Y C 2.389 178.441 175.900 0.252 0.000 1.179 96 Y CA 1.799 60.035 58.100 0.227 0.000 1.161 96 Y CB -0.120 38.419 38.460 0.132 0.000 0.970 96 Y HN -0.006 nan 8.280 nan 0.000 0.511 97 K N -0.173 120.412 120.400 0.307 0.000 2.439 97 K HA -0.146 4.175 4.320 0.002 0.000 0.197 97 K C 1.795 178.442 176.600 0.078 0.000 1.041 97 K CA 1.063 57.489 56.287 0.232 0.000 0.970 97 K CB -0.057 32.552 32.500 0.181 0.000 0.773 97 K HN 0.562 nan 8.250 nan 0.000 0.479 98 Q N -1.075 118.711 119.800 -0.024 0.000 2.311 98 Q HA -0.098 4.243 4.340 0.002 0.000 0.203 98 Q C 0.846 176.476 176.000 -0.618 0.000 0.954 98 Q CA 1.125 56.756 55.803 -0.286 0.000 0.885 98 Q CB 0.202 28.721 28.738 -0.364 0.000 0.963 98 Q HN 0.392 nan 8.270 nan 0.000 0.471 99 Y N -1.753 118.297 120.300 -0.418 0.000 2.506 99 Y HA 0.130 4.681 4.550 0.002 0.000 0.287 99 Y C 0.318 175.664 175.900 -0.924 0.000 1.147 99 Y CA -0.187 57.349 58.100 -0.939 0.000 1.241 99 Y CB 0.569 38.106 38.460 -1.539 0.000 1.279 99 Y HN -0.098 nan 8.280 nan 0.000 0.527 100 F N 1.813 121.589 119.950 -0.290 0.000 2.351 100 F HA 0.289 4.816 4.527 0.001 0.000 0.362 100 F C 1.030 176.921 175.800 0.152 0.000 1.131 100 F CA -0.456 57.500 58.000 -0.073 0.000 1.187 100 F CB 0.609 39.524 39.000 -0.142 0.000 1.434 100 F HN -0.086 nan 8.300 nan 0.000 0.553 101 K N 0.843 121.342 120.400 0.164 0.000 2.243 101 K HA 0.057 4.378 4.320 0.002 0.000 0.201 101 K C 0.505 177.106 176.600 0.002 0.000 1.051 101 K CA 0.731 57.086 56.287 0.114 0.000 0.970 101 K CB 0.187 32.686 32.500 -0.001 0.000 0.755 101 K HN 0.614 nan 8.250 nan 0.000 0.465 102 S N -0.881 114.674 115.700 -0.243 0.000 2.636 102 S HA 0.123 4.594 4.470 0.002 0.000 0.266 102 S C -0.689 173.552 174.600 -0.598 0.000 1.147 102 S CA -0.973 56.820 58.200 -0.679 0.000 0.815 102 S CB 0.817 63.830 63.200 -0.311 0.000 1.119 102 S HN 0.333 nan 8.310 nan 0.000 0.470 103 N N 0.238 118.587 118.700 -0.585 0.000 2.696 103 N HA -0.154 4.587 4.740 0.002 0.000 0.256 103 N C -1.065 174.368 175.510 -0.127 0.000 1.031 103 N CA 0.209 53.104 53.050 -0.259 0.000 0.730 103 N CB -1.159 37.261 38.487 -0.112 0.000 0.894 103 N HN 0.533 nan 8.380 nan 0.000 0.544 104 F N 0.566 120.562 119.950 0.077 0.000 2.553 104 F HA 0.233 4.761 4.527 0.002 0.000 0.356 104 F C -0.961 174.861 175.800 0.036 0.000 1.142 104 F CA -1.362 56.685 58.000 0.079 0.000 1.322 104 F CB -0.061 38.986 39.000 0.078 0.000 1.126 104 F HN 0.164 nan 8.300 nan 0.000 0.599 105 P HA 0.128 nan 4.420 nan 0.000 0.271 105 P C -0.805 176.541 177.300 0.076 0.000 1.233 105 P CA -0.455 62.695 63.100 0.084 0.000 0.789 105 P CB 0.396 32.081 31.700 -0.026 0.000 0.951 106 A N 1.946 124.798 122.820 0.053 0.000 2.448 106 A HA 0.385 4.706 4.320 0.002 0.000 0.239 106 A C 0.361 177.954 177.584 0.016 0.000 1.080 106 A CA 0.355 52.413 52.037 0.036 0.000 0.779 106 A CB -0.211 18.812 19.000 0.037 0.000 1.026 106 A HN 0.615 nan 8.150 nan 0.000 0.499 107 R N -0.253 120.248 120.500 0.003 0.000 2.707 107 R HA 0.609 4.950 4.340 0.002 0.000 0.272 107 R C -1.189 175.126 176.300 0.025 0.000 1.011 107 R CA -0.154 55.941 56.100 -0.009 0.000 0.893 107 R CB 1.916 32.164 30.300 -0.087 0.000 1.233 107 R HN 1.101 nan 8.270 nan 0.000 0.464 108 A N 1.610 124.464 122.820 0.057 0.000 2.374 108 A HA 0.912 5.233 4.320 0.002 0.000 0.317 108 A C -1.432 176.221 177.584 0.116 0.000 1.094 108 A CA -0.343 51.769 52.037 0.125 0.000 0.765 108 A CB 1.882 20.998 19.000 0.193 0.000 1.268 108 A HN 0.809 nan 8.150 nan 0.000 0.438 109 A N 1.038 123.978 122.820 0.200 0.000 2.517 109 A HA 0.861 5.182 4.320 0.002 0.000 0.297 109 A C -1.154 176.540 177.584 0.183 0.000 1.050 109 A CA -0.451 51.645 52.037 0.098 0.000 0.694 109 A CB 0.836 20.050 19.000 0.358 0.000 1.277 109 A HN 2.086 nan 8.150 nan 0.000 0.400 110 Y N -1.319 118.922 120.300 -0.099 0.000 2.702 110 Y HA 0.642 5.193 4.550 0.001 0.000 0.336 110 Y C -0.875 174.934 175.900 -0.152 0.000 1.203 110 Y CA -0.898 57.138 58.100 -0.106 0.000 1.072 110 Y CB 0.920 39.350 38.460 -0.049 0.000 1.327 110 Y HN 0.697 nan 8.280 nan 0.000 0.456 111 Q N 2.475 122.302 119.800 0.045 0.000 2.257 111 Q HA 0.665 5.006 4.340 0.002 0.000 0.255 111 Q C -0.636 175.411 176.000 0.079 0.000 0.920 111 Q CA -0.905 54.883 55.803 -0.026 0.000 0.927 111 Q CB 1.779 30.489 28.738 -0.048 0.000 1.229 111 Q HN 0.803 nan 8.270 nan 0.000 0.433 112 V N 0.376 120.308 119.914 0.031 0.000 3.302 112 V HA 0.688 4.809 4.120 0.002 0.000 0.316 112 V C 0.634 176.739 176.094 0.017 0.000 1.111 112 V CA 0.242 62.578 62.300 0.061 0.000 1.029 112 V CB 0.893 32.741 31.823 0.041 0.000 1.170 112 V HN 0.896 nan 8.190 nan 0.000 0.452 113 A N 0.317 123.147 122.820 0.016 0.000 1.975 113 A HA 0.779 5.101 4.320 0.002 0.000 0.215 113 A C 1.152 178.732 177.584 -0.007 0.000 1.170 113 A CA 1.003 53.042 52.037 0.002 0.000 0.656 113 A CB -0.401 18.601 19.000 0.003 0.000 0.821 113 A HN 2.236 nan 8.150 nan 0.000 0.449 114 A N -1.389 121.426 122.820 -0.008 0.000 2.594 114 A HA 0.610 4.931 4.320 0.002 0.000 0.296 114 A C -1.210 176.362 177.584 -0.020 0.000 1.056 114 A CA -0.519 51.509 52.037 -0.015 0.000 0.693 114 A CB 0.388 19.381 19.000 -0.012 0.000 1.278 114 A HN 0.246 nan 8.150 nan 0.000 0.408 115 L N 1.145 122.352 121.223 -0.026 0.000 2.303 115 L HA 0.597 4.938 4.340 0.002 0.000 0.266 115 L C -2.269 174.584 176.870 -0.028 0.000 1.011 115 L CA -2.434 52.387 54.840 -0.032 0.000 0.818 115 L CB 2.027 44.062 42.059 -0.040 0.000 1.326 115 L HN 0.447 nan 8.230 nan 0.000 0.435 116 P HA 0.039 nan 4.420 nan 0.000 0.266 116 P C -0.498 176.790 177.300 -0.020 0.000 1.195 116 P CA 0.048 63.130 63.100 -0.030 0.000 0.768 116 P CB 0.294 31.967 31.700 -0.044 0.000 0.838 117 K N 1.870 122.262 120.400 -0.013 0.000 3.274 117 K HA -0.222 4.099 4.320 0.002 0.000 0.300 117 K C 0.915 177.510 176.600 -0.008 0.000 1.230 117 K CA 0.869 57.152 56.287 -0.007 0.000 0.884 117 K CB -2.301 30.197 32.500 -0.003 0.000 1.242 117 K HN 1.022 nan 8.250 nan 0.000 0.467 118 G N 0.647 109.439 108.800 -0.012 0.000 2.198 118 G HA2 -0.372 3.589 3.960 0.002 0.000 0.260 118 G HA3 -0.372 3.589 3.960 0.002 0.000 0.260 118 G C 0.187 175.078 174.900 -0.015 0.000 1.025 118 G CA 0.747 45.839 45.100 -0.013 0.000 0.769 118 G HN 0.822 nan 8.290 nan 0.000 0.507 119 S N -1.076 114.613 115.700 -0.018 0.000 2.600 119 S HA 0.629 5.100 4.470 0.002 0.000 0.265 119 S C 1.360 175.944 174.600 -0.027 0.000 1.325 119 S CA -0.307 57.882 58.200 -0.019 0.000 1.002 119 S CB 1.455 64.644 63.200 -0.018 0.000 0.921 119 S HN 0.229 nan 8.310 nan 0.000 0.554 120 R N -0.054 120.429 120.500 -0.027 0.000 2.280 120 R HA 0.481 4.822 4.340 0.002 0.000 0.195 120 R C 0.115 176.383 176.300 -0.054 0.000 0.935 120 R CA 0.199 56.276 56.100 -0.037 0.000 1.033 120 R CB -0.759 29.525 30.300 -0.027 0.000 0.964 120 R HN 0.798 nan 8.270 nan 0.000 0.489 121 I N -0.198 120.344 120.570 -0.046 0.000 2.787 121 I HA 0.199 4.370 4.170 0.002 0.000 0.294 121 I C -1.829 174.262 176.117 -0.043 0.000 1.365 121 I CA -0.614 60.652 61.300 -0.056 0.000 1.029 121 I CB 2.686 40.666 38.000 -0.034 0.000 1.313 121 I HN -0.106 nan 8.210 nan 0.000 0.431 122 E N 7.273 127.439 120.200 -0.058 0.000 2.275 122 E HA 0.605 4.956 4.350 0.002 0.000 0.270 122 E C -1.814 174.768 176.600 -0.030 0.000 0.882 122 E CA -0.649 55.727 56.400 -0.040 0.000 0.758 122 E CB 2.070 31.737 29.700 -0.055 0.000 1.195 122 E HN 0.540 nan 8.360 nan 0.000 0.419 123 I N 4.220 124.799 120.570 0.014 0.000 2.418 123 I HA 0.267 4.438 4.170 0.002 0.000 0.287 123 I C -0.197 175.959 176.117 0.066 0.000 1.008 123 I CA -0.672 60.660 61.300 0.053 0.000 1.104 123 I CB 1.711 39.785 38.000 0.124 0.000 1.264 123 I HN 0.524 nan 8.210 nan 0.000 0.438 124 E N 6.188 126.424 120.200 0.061 0.000 2.232 124 E HA 0.918 5.269 4.350 0.002 0.000 0.264 124 E C -1.080 175.582 176.600 0.104 0.000 0.973 124 E CA -0.994 55.453 56.400 0.078 0.000 0.849 124 E CB 2.551 32.289 29.700 0.064 0.000 1.198 124 E HN 0.605 nan 8.360 nan 0.000 0.407 125 A N 0.954 123.841 122.820 0.111 0.000 2.609 125 A HA 0.564 4.885 4.320 0.002 0.000 0.291 125 A C -1.478 176.152 177.584 0.078 0.000 1.096 125 A CA -0.778 51.325 52.037 0.109 0.000 0.684 125 A CB 1.820 20.911 19.000 0.152 0.000 1.282 125 A HN 0.370 nan 8.150 nan 0.000 0.412 126 V N 0.392 120.329 119.914 0.038 0.000 2.540 126 V HA 0.823 4.944 4.120 0.002 0.000 0.302 126 V C 0.325 176.391 176.094 -0.048 0.000 1.035 126 V CA 0.107 62.367 62.300 -0.067 0.000 0.873 126 V CB 1.361 33.130 31.823 -0.090 0.000 0.992 126 V HN 1.659 nan 8.190 nan 0.000 0.428 127 A N 5.247 128.009 122.820 -0.096 0.000 2.479 127 A HA 0.962 5.283 4.320 0.002 0.000 0.296 127 A C -1.336 176.196 177.584 -0.087 0.000 1.121 127 A CA -0.619 51.387 52.037 -0.050 0.000 0.743 127 A CB 1.690 20.676 19.000 -0.022 0.000 1.323 127 A HN 0.579 nan 8.150 nan 0.000 0.415 128 I N 1.019 121.560 120.570 -0.048 0.000 2.436 128 I HA 0.293 4.464 4.170 0.002 0.000 0.289 128 I C 0.042 176.141 176.117 -0.031 0.000 1.010 128 I CA -0.292 60.979 61.300 -0.048 0.000 1.098 128 I CB 1.296 39.276 38.000 -0.032 0.000 1.266 128 I HN 0.770 nan 8.210 nan 0.000 0.434 129 Q N 2.959 122.740 119.800 -0.032 0.000 2.337 129 Q HA 0.303 4.644 4.340 0.002 0.000 0.270 129 Q C 0.651 176.642 176.000 -0.016 0.000 1.002 129 Q CA 0.051 55.840 55.803 -0.024 0.000 0.888 129 Q CB 1.379 30.104 28.738 -0.021 0.000 1.222 129 Q HN 0.861 nan 8.270 nan 0.000 0.400 130 G N 3.079 111.871 108.800 -0.013 0.000 2.588 130 G HA2 0.372 4.333 3.960 0.002 0.000 0.278 130 G HA3 0.372 4.333 3.960 0.002 0.000 0.278 130 G C -2.210 172.686 174.900 -0.007 0.000 1.307 130 G CA -0.748 44.347 45.100 -0.008 0.000 1.016 130 G HN 0.480 nan 8.290 nan 0.000 0.503 131 P HA 0.467 nan 4.420 nan 0.000 0.281 131 P C -0.870 176.429 177.300 -0.002 0.000 1.249 131 P CA -0.387 62.711 63.100 -0.004 0.000 0.810 131 P CB 1.611 33.309 31.700 -0.003 0.000 1.008 132 L N 0.380 121.603 121.223 -0.000 0.000 2.341 132 L HA 0.736 5.077 4.340 0.002 0.000 0.267 132 L C 0.479 177.350 176.870 0.002 0.000 1.009 132 L CA -0.533 54.308 54.840 0.002 0.000 0.819 132 L CB 2.189 44.251 42.059 0.004 0.000 1.323 132 L HN 0.416 nan 8.230 nan 0.000 0.425 133 T N -1.767 112.789 114.554 0.002 0.000 2.868 133 T HA 0.321 4.672 4.350 0.002 0.000 0.306 133 T C 0.553 175.254 174.700 0.002 0.000 1.224 133 T CA 0.098 62.199 62.100 0.001 0.000 1.012 133 T CB 1.689 70.557 68.868 0.001 0.000 1.221 133 T HN 0.795 nan 8.240 nan 0.000 0.499 134 T N 0.462 115.016 114.554 0.001 0.000 3.057 134 T HA 0.436 4.787 4.350 0.002 0.000 0.254 134 T C 1.010 175.711 174.700 0.002 0.000 1.094 134 T CA 0.346 62.447 62.100 0.002 0.000 1.088 134 T CB -0.133 68.735 68.868 -0.000 0.000 0.934 134 T HN 0.812 nan 8.240 nan 0.000 0.497 135 A N 1.780 124.601 122.820 0.001 0.000 2.450 135 A HA 0.492 4.813 4.320 0.002 0.000 0.255 135 A C 1.209 178.795 177.584 0.002 0.000 1.096 135 A CA -0.450 51.587 52.037 0.001 0.000 0.778 135 A CB 0.126 19.127 19.000 0.001 0.000 1.031 135 A HN 0.374 nan 8.150 nan 0.000 0.494 136 S N 2.266 117.968 115.700 0.003 0.000 2.727 136 S HA 0.289 4.760 4.470 0.002 0.000 0.226 136 S C 0.585 175.187 174.600 0.003 0.000 0.963 136 S CA 0.285 58.486 58.200 0.003 0.000 0.950 136 S CB -1.386 61.816 63.200 0.003 0.000 0.779 136 S HN 0.687 nan 8.310 nan 0.000 0.532 137 L N 0.000 121.224 121.223 0.002 0.000 2.949 137 L HA 0.000 4.341 4.340 0.002 0.000 0.249 137 L CA 0.000 54.841 54.840 0.002 0.000 0.813 137 L CB 0.000 42.060 42.059 0.002 0.000 0.961 137 L HN 0.000 nan 8.230 nan 0.000 0.502