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 1rcu_1_A DATA FIRST_RESID 2 DATA SEQUENCE KKVVVVGYSG PVNKSPVSEL RDICLELGRT LAKKGYLVFN GGRDGVXELV DATA SEQUENCE SQGVREAGGT VVGILPDEEA GNPYLSVAVK TGLDFQXRSF VLLRNADVVV DATA SEQUENCE SIGGEIGTAI EILGAYALGK PVILLRGTGG WTDRISQVLI DGKYLDNRRI DATA SEQUENCE VEIHQAWTVE EAVQIIEQI 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.712 176.600 0.187 0.000 0.988 2 K CA 0.000 56.399 56.287 0.187 0.000 0.838 2 K CB 0.000 32.686 32.500 0.310 0.000 1.064 3 K N 2.806 123.256 120.400 0.083 0.000 2.240 3 K HA 0.375 4.695 4.320 -0.000 0.000 0.271 3 K C -0.622 175.975 176.600 -0.005 0.000 1.018 3 K CA -0.844 55.493 56.287 0.083 0.000 0.874 3 K CB 1.818 34.310 32.500 -0.012 0.000 1.098 3 K HN 0.368 nan 8.250 nan 0.000 0.458 4 V N 0.938 120.873 119.914 0.034 0.000 2.495 4 V HA 0.515 4.635 4.120 -0.000 0.000 0.298 4 V C -0.538 175.586 176.094 0.049 0.000 1.031 4 V CA -0.748 61.526 62.300 -0.043 0.000 0.871 4 V CB 1.752 33.482 31.823 -0.156 0.000 0.988 4 V HN 0.381 nan 8.190 nan 0.000 0.432 5 V N 6.398 126.314 119.914 0.004 0.000 2.427 5 V HA 0.605 4.725 4.120 -0.000 0.000 0.286 5 V C 0.149 176.250 176.094 0.012 0.000 1.034 5 V CA 0.017 62.342 62.300 0.042 0.000 0.893 5 V CB 1.727 33.541 31.823 -0.015 0.000 0.982 5 V HN 1.148 nan 8.190 nan 0.000 0.452 6 V N 5.042 124.975 119.914 0.032 0.000 2.495 6 V HA 0.933 5.053 4.120 -0.000 0.000 0.298 6 V C -0.438 175.658 176.094 0.004 0.000 1.031 6 V CA -0.617 61.686 62.300 0.005 0.000 0.871 6 V CB 1.645 33.473 31.823 0.009 0.000 0.988 6 V HN 0.782 nan 8.190 nan 0.000 0.432 7 V N 1.695 121.597 119.914 -0.020 0.000 3.001 7 V HA 1.156 5.276 4.120 -0.000 0.000 0.314 7 V C 0.246 176.315 176.094 -0.041 0.000 1.099 7 V CA 0.254 62.537 62.300 -0.027 0.000 0.989 7 V CB 1.203 32.994 31.823 -0.053 0.000 1.040 7 V HN 1.943 nan 8.190 nan 0.000 0.434 8 G N 0.301 109.080 108.800 -0.036 0.000 2.321 8 G HA2 0.415 4.375 3.960 -0.000 0.000 0.296 8 G HA3 0.415 4.375 3.960 -0.000 0.000 0.296 8 G C -1.629 173.270 174.900 -0.001 0.000 1.287 8 G CA -0.883 44.175 45.100 -0.070 0.000 0.846 8 G HN 0.869 nan 8.290 nan 0.000 0.508 9 Y N 1.053 121.365 120.300 0.020 0.000 2.890 9 Y HA 0.332 4.882 4.550 -0.001 0.000 0.341 9 Y C 1.676 177.585 175.900 0.016 0.000 1.269 9 Y CA 0.981 59.092 58.100 0.018 0.000 1.517 9 Y CB 0.534 39.004 38.460 0.016 0.000 1.314 9 Y HN 0.708 nan 8.280 nan 0.000 0.622 10 S N 0.303 116.122 115.700 0.198 0.000 2.776 10 S HA 0.946 5.415 4.470 -0.000 0.000 0.306 10 S C 0.170 174.815 174.600 0.075 0.000 1.114 10 S CA -0.314 57.952 58.200 0.110 0.000 0.973 10 S CB 1.623 64.864 63.200 0.069 0.000 1.250 10 S HN 1.600 nan 8.310 nan 0.000 0.549 11 G N 0.042 108.870 108.800 0.046 0.000 2.541 11 G HA2 0.094 4.054 3.960 -0.000 0.000 0.686 11 G HA3 0.094 4.054 3.960 -0.000 0.000 0.686 11 G C -3.404 171.506 174.900 0.017 0.000 1.286 11 G CA -0.576 44.535 45.100 0.017 0.000 0.894 11 G HN 0.759 nan 8.290 nan 0.000 0.575 12 P HA 0.234 nan 4.420 nan 0.000 0.267 12 P C 1.166 178.469 177.300 0.004 0.000 1.205 12 P CA 0.118 63.222 63.100 0.008 0.000 0.765 12 P CB 1.432 33.132 31.700 -0.000 0.000 0.828 13 V N 3.346 123.274 119.914 0.023 0.000 2.594 13 V HA -0.246 3.873 4.120 -0.000 0.000 0.253 13 V C 1.772 177.872 176.094 0.011 0.000 1.069 13 V CA 2.340 64.655 62.300 0.025 0.000 1.082 13 V CB -1.240 30.613 31.823 0.050 0.000 0.680 13 V HN 0.624 nan 8.190 nan 0.000 0.469 14 N N -0.462 118.242 118.700 0.008 0.000 2.398 14 N HA 0.040 4.780 4.740 -0.000 0.000 0.188 14 N C 0.309 175.812 175.510 -0.011 0.000 1.122 14 N CA 0.246 53.297 53.050 0.002 0.000 0.866 14 N CB 0.068 38.560 38.487 0.007 0.000 0.970 14 N HN 0.444 nan 8.380 nan 0.000 0.462 15 K N -0.640 119.745 120.400 -0.024 0.000 2.433 15 K HA 0.453 4.773 4.320 -0.000 0.000 0.252 15 K C -0.556 176.003 176.600 -0.068 0.000 1.015 15 K CA -0.904 55.359 56.287 -0.039 0.000 0.860 15 K CB 1.683 34.161 32.500 -0.036 0.000 1.359 15 K HN -0.168 nan 8.250 nan 0.000 0.452 16 S N 2.428 118.080 115.700 -0.079 0.000 2.573 16 S HA 0.060 4.530 4.470 -0.000 0.000 0.277 16 S C -1.453 173.029 174.600 -0.196 0.000 1.346 16 S CA -0.715 57.412 58.200 -0.121 0.000 1.034 16 S CB 0.369 63.512 63.200 -0.095 0.000 0.879 16 S HN 0.543 nan 8.310 nan 0.000 0.528 17 P HA 0.127 nan 4.420 nan 0.000 0.261 17 P C 1.021 178.136 177.300 -0.309 0.000 1.268 17 P CA 0.142 63.024 63.100 -0.364 0.000 0.833 17 P CB 0.139 31.487 31.700 -0.587 0.000 1.231 18 V N 0.910 120.663 119.914 -0.270 0.000 2.719 18 V HA -0.129 3.990 4.120 -0.000 0.000 0.252 18 V C 2.466 178.544 176.094 -0.027 0.000 1.065 18 V CA 2.361 64.607 62.300 -0.090 0.000 1.086 18 V CB -0.931 30.868 31.823 -0.040 0.000 0.700 18 V HN 0.245 nan 8.190 nan 0.000 0.467 19 S N 0.163 115.837 115.700 -0.043 0.000 2.382 19 S HA -0.215 4.255 4.470 -0.000 0.000 0.228 19 S C 1.719 176.315 174.600 -0.007 0.000 1.027 19 S CA 1.571 59.760 58.200 -0.018 0.000 0.991 19 S CB -0.663 62.523 63.200 -0.022 0.000 0.823 19 S HN 0.658 nan 8.310 nan 0.000 0.469 20 E N 0.942 121.136 120.200 -0.011 0.000 2.333 20 E HA 0.078 4.427 4.350 -0.000 0.000 0.198 20 E C 0.862 177.476 176.600 0.023 0.000 1.007 20 E CA 0.498 56.902 56.400 0.005 0.000 0.845 20 E CB -0.302 29.401 29.700 0.005 0.000 0.766 20 E HN 0.417 nan 8.360 nan 0.000 0.507 21 L N -0.124 121.119 121.223 0.033 0.000 2.741 21 L HA 0.232 4.572 4.340 -0.000 0.000 0.237 21 L C 1.693 178.584 176.870 0.034 0.000 1.178 21 L CA 0.334 55.204 54.840 0.049 0.000 0.973 21 L CB -0.270 41.844 42.059 0.092 0.000 1.255 21 L HN -0.021 nan 8.230 nan 0.000 0.498 22 R N 0.284 120.796 120.500 0.020 0.000 2.070 22 R HA -0.161 4.179 4.340 -0.000 0.000 0.232 22 R C 1.447 177.750 176.300 0.005 0.000 1.138 22 R CA 1.939 58.045 56.100 0.009 0.000 0.936 22 R CB 0.126 30.429 30.300 0.004 0.000 0.839 22 R HN 0.299 nan 8.270 nan 0.000 0.429 23 D N 0.939 121.344 120.400 0.008 0.000 2.104 23 D HA -0.189 4.450 4.640 -0.000 0.000 0.194 23 D C 1.943 178.249 176.300 0.010 0.000 0.994 23 D CA 1.757 55.762 54.000 0.007 0.000 0.830 23 D CB -0.327 40.480 40.800 0.012 0.000 0.959 23 D HN 0.437 nan 8.370 nan 0.000 0.452 24 I N -0.324 120.257 120.570 0.018 0.000 2.226 24 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 24 I C 2.366 178.489 176.117 0.011 0.000 1.100 24 I CA 0.849 62.160 61.300 0.019 0.000 1.374 24 I CB -1.356 36.659 38.000 0.025 0.000 1.057 24 I HN 0.014 nan 8.210 nan 0.000 0.413 25 C N 1.576 120.883 119.300 0.011 0.000 2.429 25 C HA -0.081 4.379 4.460 -0.000 0.000 0.277 25 C C 3.032 178.015 174.990 -0.012 0.000 1.262 25 C CA 0.696 59.716 59.018 0.004 0.000 1.733 25 C CB -1.099 26.646 27.740 0.009 0.000 2.010 25 C HN 0.527 nan 8.230 nan 0.000 0.483 26 L N 0.294 121.505 121.223 -0.020 0.000 2.093 26 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 26 L C 2.708 179.566 176.870 -0.020 0.000 1.085 26 L CA 1.526 56.345 54.840 -0.035 0.000 0.755 26 L CB -0.750 41.286 42.059 -0.038 0.000 0.904 26 L HN 0.464 nan 8.230 nan 0.000 0.435 27 E N 0.477 120.674 120.200 -0.005 0.000 2.072 27 E HA -0.266 4.084 4.350 -0.000 0.000 0.191 27 E C 2.230 178.836 176.600 0.009 0.000 0.985 27 E CA 1.081 57.483 56.400 0.004 0.000 0.801 27 E CB 0.027 29.734 29.700 0.011 0.000 0.750 27 E HN 0.269 nan 8.360 nan 0.000 0.452 28 L N 0.620 121.849 121.223 0.009 0.000 2.012 28 L HA -0.065 4.275 4.340 -0.000 0.000 0.210 28 L C 2.216 179.098 176.870 0.020 0.000 1.073 28 L CA 2.504 57.353 54.840 0.015 0.000 0.748 28 L CB -0.991 41.072 42.059 0.007 0.000 0.891 28 L HN 0.189 nan 8.230 nan 0.000 0.431 29 G N -0.825 107.977 108.800 0.005 0.000 2.421 29 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 29 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 29 G C 1.718 176.622 174.900 0.007 0.000 1.171 29 G CA 0.770 45.871 45.100 0.002 0.000 0.775 29 G HN 0.412 nan 8.290 nan 0.000 0.543 30 R N -0.210 120.288 120.500 -0.002 0.000 2.073 30 R HA -0.041 4.298 4.340 -0.000 0.000 0.234 30 R C 2.823 179.132 176.300 0.015 0.000 1.134 30 R CA 1.679 57.779 56.100 -0.001 0.000 0.952 30 R CB -0.875 29.421 30.300 -0.008 0.000 0.850 30 R HN 0.276 nan 8.270 nan 0.000 0.433 31 T N 1.932 116.502 114.554 0.027 0.000 2.788 31 T HA -0.080 4.270 4.350 -0.000 0.000 0.268 31 T C 1.946 176.692 174.700 0.077 0.000 1.044 31 T CA 1.011 63.137 62.100 0.043 0.000 1.139 31 T CB -0.136 68.763 68.868 0.051 0.000 0.867 31 T HN 0.127 nan 8.240 nan 0.000 0.454 32 L N 0.631 121.921 121.223 0.111 0.000 2.056 32 L HA -0.063 4.277 4.340 -0.000 0.000 0.207 32 L C 3.087 180.031 176.870 0.124 0.000 1.078 32 L CA 1.192 56.164 54.840 0.219 0.000 0.749 32 L CB -0.723 41.450 42.059 0.189 0.000 0.901 32 L HN 0.248 nan 8.230 nan 0.000 0.433 33 A N 0.447 123.302 122.820 0.057 0.000 1.877 33 A HA -0.227 4.093 4.320 -0.000 0.000 0.216 33 A C 2.302 179.871 177.584 -0.025 0.000 1.186 33 A CA 1.762 53.809 52.037 0.015 0.000 0.620 33 A CB -0.398 18.606 19.000 0.007 0.000 0.822 33 A HN 0.323 nan 8.150 nan 0.000 0.443 34 K N -0.396 119.990 120.400 -0.023 0.000 2.103 34 K HA -0.116 4.203 4.320 -0.000 0.000 0.207 34 K C 1.423 177.967 176.600 -0.094 0.000 1.048 34 K CA 1.281 57.542 56.287 -0.043 0.000 0.930 34 K CB -0.090 32.395 32.500 -0.024 0.000 0.716 34 K HN 0.177 nan 8.250 nan 0.000 0.444 35 K N -0.351 119.963 120.400 -0.144 0.000 2.487 35 K HA 0.029 4.349 4.320 -0.000 0.000 0.192 35 K C 1.042 177.347 176.600 -0.492 0.000 1.027 35 K CA 0.776 56.870 56.287 -0.321 0.000 1.054 35 K CB 0.422 32.676 32.500 -0.409 0.000 0.824 35 K HN 0.433 nan 8.250 nan 0.000 0.510 36 G N 1.139 109.758 108.800 -0.302 0.000 2.143 36 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.249 36 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.249 36 G C -0.329 174.460 174.900 -0.184 0.000 0.981 36 G CA -0.050 44.914 45.100 -0.226 0.000 0.665 36 G HN 0.195 nan 8.290 nan 0.000 0.528 37 Y N -1.004 119.307 120.300 0.019 0.000 2.304 37 Y HA 0.584 5.134 4.550 -0.001 0.000 0.327 37 Y C 0.687 176.614 175.900 0.045 0.000 1.209 37 Y CA -1.349 56.770 58.100 0.032 0.000 1.299 37 Y CB 0.960 39.438 38.460 0.030 0.000 1.249 37 Y HN 0.168 nan 8.280 nan 0.000 0.519 38 L N 3.708 125.084 121.223 0.254 0.000 2.281 38 L HA 0.455 4.795 4.340 -0.000 0.000 0.285 38 L C -0.833 176.180 176.870 0.239 0.000 1.074 38 L CA -0.396 54.561 54.840 0.195 0.000 0.817 38 L CB 0.259 42.458 42.059 0.233 0.000 1.168 38 L HN 0.395 nan 8.230 nan 0.000 0.434 39 V N 6.189 126.176 119.914 0.122 0.000 2.439 39 V HA 0.441 4.561 4.120 -0.000 0.000 0.282 39 V C -0.280 175.830 176.094 0.025 0.000 1.039 39 V CA -0.325 62.050 62.300 0.126 0.000 0.913 39 V CB 1.073 32.935 31.823 0.066 0.000 0.983 39 V HN 0.528 nan 8.190 nan 0.000 0.460 40 F N 3.666 123.622 119.950 0.010 0.000 2.532 40 F HA 0.700 5.226 4.527 -0.001 0.000 0.321 40 F C 0.165 175.965 175.800 0.000 0.000 1.089 40 F CA -0.616 57.388 58.000 0.006 0.000 0.926 40 F CB 2.205 41.204 39.000 -0.001 0.000 1.168 40 F HN 0.747 nan 8.300 nan 0.000 0.459 41 N N -1.096 117.700 118.700 0.160 0.000 2.927 41 N HA 0.374 5.113 4.740 -0.000 0.000 0.248 41 N C 0.187 175.749 175.510 0.087 0.000 1.443 41 N CA -0.724 52.386 53.050 0.101 0.000 0.870 41 N CB 0.767 39.292 38.487 0.064 0.000 1.444 41 N HN 0.531 nan 8.380 nan 0.000 0.519 42 G N -1.536 107.307 108.800 0.071 0.000 2.653 42 G HA2 0.261 4.220 3.960 -0.000 0.000 0.212 42 G HA3 0.261 4.220 3.960 -0.000 0.000 0.212 42 G C 1.109 176.052 174.900 0.071 0.000 1.138 42 G CA 0.468 45.612 45.100 0.072 0.000 0.782 42 G HN 1.577 nan 8.290 nan 0.000 0.535 43 G N -0.289 108.548 108.800 0.061 0.000 2.228 43 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.270 43 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.270 43 G C 1.223 176.163 174.900 0.065 0.000 0.976 43 G CA 0.935 46.066 45.100 0.052 0.000 0.636 43 G HN 0.598 nan 8.290 nan 0.000 0.542 44 R N 1.058 121.610 120.500 0.087 0.000 2.615 44 R HA 0.412 4.752 4.340 -0.000 0.000 0.178 44 R C 1.240 177.595 176.300 0.092 0.000 0.958 44 R CA 0.544 56.703 56.100 0.098 0.000 1.275 44 R CB -0.513 29.870 30.300 0.137 0.000 1.207 44 R HN 0.480 nan 8.270 nan 0.000 0.535 45 D N -1.201 119.254 120.400 0.092 0.000 2.406 45 D HA 0.286 4.926 4.640 -0.000 0.000 0.288 45 D C 1.102 177.455 176.300 0.087 0.000 1.186 45 D CA 0.095 54.147 54.000 0.087 0.000 1.098 45 D CB -0.872 39.971 40.800 0.071 0.000 1.160 45 D HN 0.591 nan 8.370 nan 0.000 0.561 46 G N -0.889 107.958 108.800 0.077 0.000 2.614 46 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.303 46 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.303 46 G C 0.346 175.297 174.900 0.086 0.000 1.270 46 G CA 0.807 45.956 45.100 0.082 0.000 0.988 46 G HN 0.696 nan 8.290 nan 0.000 0.551 50 L N 1.368 122.588 121.223 -0.005 0.000 2.056 50 L HA -0.051 4.289 4.340 -0.000 0.000 0.207 50 L C 2.417 179.232 176.870 -0.092 0.000 1.078 50 L CA 1.157 55.955 54.840 -0.070 0.000 0.749 50 L CB -0.334 41.711 42.059 -0.022 0.000 0.901 50 L HN 0.084 nan 8.230 nan 0.000 0.433 51 V N -0.754 119.137 119.914 -0.039 0.000 2.427 51 V HA -0.249 3.870 4.120 -0.000 0.000 0.248 51 V C 2.585 178.647 176.094 -0.053 0.000 1.051 51 V CA 1.962 64.243 62.300 -0.032 0.000 1.048 51 V CB -0.144 31.679 31.823 -0.001 0.000 0.666 51 V HN 0.383 nan 8.190 nan 0.000 0.456 52 S N -0.814 114.858 115.700 -0.046 0.000 2.368 52 S HA -0.293 4.177 4.470 -0.000 0.000 0.225 52 S C 1.957 176.466 174.600 -0.152 0.000 1.030 52 S CA 1.774 59.954 58.200 -0.033 0.000 0.999 52 S CB -0.351 62.889 63.200 0.066 0.000 0.844 52 S HN 0.677 nan 8.310 nan 0.000 0.459 53 Q N 0.799 120.339 119.800 -0.433 0.000 2.096 53 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 53 Q C 2.244 178.047 176.000 -0.329 0.000 0.982 53 Q CA 1.679 57.003 55.803 -0.798 0.000 0.850 53 Q CB -0.578 27.541 28.738 -1.031 0.000 0.901 53 Q HN 0.593 nan 8.270 nan 0.000 0.422 54 G N -0.192 108.484 108.800 -0.207 0.000 2.422 54 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.218 54 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.218 54 G C 1.398 176.258 174.900 -0.066 0.000 1.146 54 G CA 0.969 46.004 45.100 -0.109 0.000 0.769 54 G HN 0.301 nan 8.290 nan 0.000 0.547 55 V N 0.773 120.654 119.914 -0.055 0.000 2.307 55 V HA -0.095 4.025 4.120 -0.000 0.000 0.245 55 V C 2.962 179.046 176.094 -0.016 0.000 1.045 55 V CA 1.526 63.813 62.300 -0.020 0.000 1.024 55 V CB -0.374 31.445 31.823 -0.007 0.000 0.651 55 V HN 0.208 nan 8.190 nan 0.000 0.449 56 R N 0.086 120.576 120.500 -0.017 0.000 2.092 56 R HA -0.133 4.207 4.340 -0.000 0.000 0.231 56 R C 2.183 178.487 176.300 0.006 0.000 1.119 56 R CA 1.243 57.353 56.100 0.016 0.000 0.970 56 R CB -0.576 29.771 30.300 0.078 0.000 0.864 56 R HN 0.609 nan 8.270 nan 0.000 0.440 57 E N 0.465 120.650 120.200 -0.024 0.000 2.070 57 E HA -0.149 4.201 4.350 -0.000 0.000 0.197 57 E C 1.441 178.035 176.600 -0.010 0.000 1.004 57 E CA 1.563 57.952 56.400 -0.019 0.000 0.805 57 E CB -0.052 29.622 29.700 -0.044 0.000 0.744 57 E HN 0.328 nan 8.360 nan 0.000 0.451 58 A N -0.403 122.409 122.820 -0.014 0.000 2.259 58 A HA 0.270 4.590 4.320 -0.000 0.000 0.208 58 A C 1.490 179.070 177.584 -0.006 0.000 1.201 58 A CA 0.776 52.807 52.037 -0.009 0.000 0.824 58 A CB -0.328 18.666 19.000 -0.010 0.000 0.838 58 A HN 0.368 nan 8.150 nan 0.000 0.485 59 G N -1.683 107.116 108.800 -0.002 0.000 2.143 59 G HA2 -0.075 3.884 3.960 -0.000 0.000 0.248 59 G HA3 -0.075 3.884 3.960 -0.000 0.000 0.248 59 G C 0.700 175.598 174.900 -0.002 0.000 0.991 59 G CA 0.446 45.546 45.100 0.000 0.000 0.689 59 G HN 1.338 nan 8.290 nan 0.000 0.522 60 G N -1.273 107.526 108.800 -0.002 0.000 2.557 60 G HA2 0.622 4.582 3.960 -0.000 0.000 0.292 60 G HA3 0.622 4.582 3.960 -0.000 0.000 0.292 60 G C -0.086 174.812 174.900 -0.003 0.000 1.237 60 G CA 0.420 45.520 45.100 -0.001 0.000 0.978 60 G HN 0.555 nan 8.290 nan 0.000 0.498 61 T N -0.539 114.011 114.554 -0.007 0.000 2.824 61 T HA 0.485 4.835 4.350 -0.000 0.000 0.280 61 T C -0.798 173.869 174.700 -0.055 0.000 0.995 61 T CA -0.314 61.769 62.100 -0.029 0.000 1.009 61 T CB 1.646 70.493 68.868 -0.035 0.000 0.955 61 T HN 0.558 nan 8.240 nan 0.000 0.452 62 V N 4.379 124.243 119.914 -0.083 0.000 2.623 62 V HA 0.663 4.783 4.120 -0.000 0.000 0.304 62 V C -1.137 174.836 176.094 -0.203 0.000 1.054 62 V CA -0.523 61.701 62.300 -0.125 0.000 0.882 62 V CB 1.691 33.485 31.823 -0.048 0.000 1.002 62 V HN 0.707 nan 8.190 nan 0.000 0.424 63 V N 6.212 125.879 119.914 -0.411 0.000 2.435 63 V HA 0.775 4.895 4.120 -0.000 0.000 0.290 63 V C 0.804 176.715 176.094 -0.305 0.000 1.030 63 V CA 0.118 62.139 62.300 -0.465 0.000 0.881 63 V CB 1.630 32.912 31.823 -0.901 0.000 0.983 63 V HN 1.040 nan 8.190 nan 0.000 0.445 64 G N 4.888 113.609 108.800 -0.132 0.000 2.356 64 G HA2 0.645 4.605 3.960 -0.000 0.000 0.322 64 G HA3 0.645 4.605 3.960 -0.000 0.000 0.322 64 G C -0.720 174.187 174.900 0.012 0.000 1.125 64 G CA -0.481 44.600 45.100 -0.031 0.000 0.885 64 G HN 0.483 nan 8.290 nan 0.000 0.467 65 I N 3.108 123.714 120.570 0.060 0.000 2.330 65 I HA 0.278 4.447 4.170 -0.000 0.000 0.286 65 I C -0.127 176.006 176.117 0.028 0.000 1.025 65 I CA -0.378 60.962 61.300 0.066 0.000 1.197 65 I CB 1.055 39.120 38.000 0.107 0.000 1.358 65 I HN 0.192 nan 8.210 nan 0.000 0.467 66 L N 8.570 129.794 121.223 0.001 0.000 2.307 66 L HA 0.467 4.807 4.340 -0.000 0.000 0.282 66 L C -2.065 174.754 176.870 -0.084 0.000 1.051 66 L CA -1.681 53.140 54.840 -0.032 0.000 0.804 66 L CB 1.444 43.486 42.059 -0.029 0.000 1.197 66 L HN 0.316 nan 8.230 nan 0.000 0.431 67 P HA 0.119 nan 4.420 nan 0.000 0.275 67 P C -0.514 176.637 177.300 -0.248 0.000 1.227 67 P CA -0.036 62.878 63.100 -0.311 0.000 0.781 67 P CB 1.347 32.600 31.700 -0.745 0.000 0.906 68 D N 1.294 121.578 120.400 -0.192 0.000 3.254 68 D HA -0.229 4.411 4.640 -0.000 0.000 0.216 68 D C 0.191 176.442 176.300 -0.082 0.000 1.556 68 D CA 1.567 55.493 54.000 -0.124 0.000 1.105 68 D CB -0.852 39.868 40.800 -0.132 0.000 0.682 68 D HN 0.540 nan 8.370 nan 0.000 0.810 69 E N 0.717 120.880 120.200 -0.060 0.000 2.411 69 E HA 0.123 4.472 4.350 -0.000 0.000 0.228 69 E C -0.277 176.302 176.600 -0.035 0.000 1.169 69 E CA -0.124 56.252 56.400 -0.039 0.000 1.421 69 E CB 0.271 29.954 29.700 -0.027 0.000 1.333 69 E HN 0.228 nan 8.360 nan 0.000 0.434 70 E N 0.158 120.330 120.200 -0.047 0.000 2.455 70 E HA 0.014 4.364 4.350 -0.000 0.000 0.259 70 E C 0.880 177.469 176.600 -0.017 0.000 1.245 70 E CA 0.196 56.578 56.400 -0.030 0.000 1.013 70 E CB 0.685 30.362 29.700 -0.038 0.000 0.978 70 E HN 0.272 nan 8.360 nan 0.000 0.479 71 A N 0.876 123.692 122.820 -0.007 0.000 1.924 71 A HA 0.317 4.637 4.320 -0.000 0.000 0.211 71 A C 0.895 178.474 177.584 -0.007 0.000 1.198 71 A CA 1.133 53.165 52.037 -0.008 0.000 0.657 71 A CB -0.263 18.733 19.000 -0.006 0.000 0.852 71 A HN 0.781 nan 8.150 nan 0.000 0.454 72 G N -0.113 108.690 108.800 0.005 0.000 2.690 72 G HA2 0.030 3.990 3.960 -0.000 0.000 0.686 72 G HA3 0.030 3.990 3.960 -0.000 0.000 0.686 72 G C -0.478 174.426 174.900 0.008 0.000 1.277 72 G CA -0.254 44.853 45.100 0.011 0.000 0.799 72 G HN 1.379 nan 8.290 nan 0.000 0.613 73 N N 0.989 119.706 118.700 0.029 0.000 2.415 73 N HA 0.511 5.251 4.740 -0.000 0.000 0.248 73 N C -0.877 174.607 175.510 -0.045 0.000 1.271 73 N CA -0.937 52.129 53.050 0.027 0.000 0.913 73 N CB 0.872 39.430 38.487 0.118 0.000 1.129 73 N HN 0.408 nan 8.380 nan 0.000 0.444 74 P HA -0.032 nan 4.420 nan 0.000 0.258 74 P C -0.679 176.338 177.300 -0.471 0.000 1.319 74 P CA 0.721 63.616 63.100 -0.341 0.000 0.785 74 P CB -0.272 31.173 31.700 -0.425 0.000 1.252 75 Y N -1.046 119.250 120.300 -0.007 0.000 2.500 75 Y HA 0.273 4.823 4.550 -0.000 0.000 0.246 75 Y C 1.324 177.211 175.900 -0.022 0.000 1.146 75 Y CA -0.535 57.558 58.100 -0.011 0.000 1.230 75 Y CB 0.070 38.526 38.460 -0.007 0.000 1.214 75 Y HN -0.187 nan 8.280 nan 0.000 0.526 76 L N 0.331 121.600 121.223 0.077 0.000 2.462 76 L HA 0.049 4.389 4.340 -0.000 0.000 0.272 76 L C 1.290 178.158 176.870 -0.003 0.000 1.166 76 L CA 0.121 54.975 54.840 0.024 0.000 0.880 76 L CB 0.976 43.033 42.059 -0.003 0.000 1.142 76 L HN 0.158 nan 8.230 nan 0.000 0.473 77 S N 2.012 117.698 115.700 -0.023 0.000 2.383 77 S HA 0.008 4.478 4.470 -0.000 0.000 0.227 77 S C 0.468 175.043 174.600 -0.043 0.000 1.026 77 S CA 0.519 58.701 58.200 -0.030 0.000 0.981 77 S CB 0.204 63.376 63.200 -0.047 0.000 0.818 77 S HN 0.426 nan 8.310 nan 0.000 0.472 78 V N 0.524 120.399 119.914 -0.064 0.000 2.808 78 V HA 0.718 4.838 4.120 -0.000 0.000 0.308 78 V C -0.923 175.136 176.094 -0.059 0.000 1.099 78 V CA -1.031 61.233 62.300 -0.059 0.000 0.920 78 V CB 1.713 33.492 31.823 -0.073 0.000 1.014 78 V HN 0.236 nan 8.190 nan 0.000 0.425 79 A N 4.046 126.844 122.820 -0.036 0.000 2.287 79 A HA 0.833 5.153 4.320 -0.000 0.000 0.317 79 A C -0.854 176.720 177.584 -0.016 0.000 1.220 79 A CA -0.512 51.509 52.037 -0.026 0.000 0.835 79 A CB 1.335 20.323 19.000 -0.020 0.000 1.180 79 A HN 0.717 nan 8.150 nan 0.000 0.500 80 V N 4.439 124.348 119.914 -0.007 0.000 2.334 80 V HA 0.222 4.342 4.120 -0.000 0.000 0.281 80 V C 0.156 176.252 176.094 0.004 0.000 1.016 80 V CA -0.543 61.761 62.300 0.007 0.000 0.832 80 V CB 1.126 32.968 31.823 0.033 0.000 0.999 80 V HN 0.912 nan 8.190 nan 0.000 0.439 81 K N 2.344 122.741 120.400 -0.004 0.000 2.154 81 K HA 0.436 4.755 4.320 -0.000 0.000 0.264 81 K C 0.911 177.504 176.600 -0.011 0.000 1.008 81 K CA 0.168 56.447 56.287 -0.014 0.000 0.937 81 K CB 1.283 33.772 32.500 -0.017 0.000 1.002 81 K HN 0.819 nan 8.250 nan 0.000 0.469 82 T N -2.897 111.643 114.554 -0.023 0.000 2.980 82 T HA 0.175 4.525 4.350 -0.000 0.000 0.252 82 T C 1.249 175.934 174.700 -0.024 0.000 0.962 82 T CA 0.346 62.436 62.100 -0.017 0.000 0.932 82 T CB 0.332 69.191 68.868 -0.015 0.000 1.188 82 T HN 0.790 nan 8.240 nan 0.000 0.500 83 G N 1.607 110.382 108.800 -0.041 0.000 2.143 83 G HA2 -0.140 3.819 3.960 -0.000 0.000 0.248 83 G HA3 -0.140 3.819 3.960 -0.000 0.000 0.248 83 G C -0.325 174.549 174.900 -0.044 0.000 0.991 83 G CA 0.289 45.365 45.100 -0.040 0.000 0.689 83 G HN 0.576 nan 8.290 nan 0.000 0.522 84 L N 1.068 122.256 121.223 -0.057 0.000 2.334 84 L HA 0.605 4.944 4.340 -0.000 0.000 0.272 84 L C 0.636 177.445 176.870 -0.101 0.000 1.020 84 L CA -1.021 53.790 54.840 -0.049 0.000 0.812 84 L CB 1.385 43.433 42.059 -0.018 0.000 1.264 84 L HN 0.398 nan 8.230 nan 0.000 0.439 85 D N -0.322 120.040 120.400 -0.064 0.000 2.384 85 D HA 0.045 4.684 4.640 -0.000 0.000 0.244 85 D C 1.152 177.390 176.300 -0.103 0.000 1.251 85 D CA -0.043 53.901 54.000 -0.092 0.000 0.961 85 D CB 0.300 41.121 40.800 0.036 0.000 1.116 85 D HN 0.294 nan 8.370 nan 0.000 0.484 86 F N -0.626 119.342 119.950 0.029 0.000 2.063 86 F HA -0.182 4.345 4.527 0.001 0.000 0.298 86 F C 1.769 177.580 175.800 0.018 0.000 1.109 86 F CA 1.506 59.518 58.000 0.020 0.000 1.212 86 F CB -0.828 38.181 39.000 0.016 0.000 0.973 86 F HN 0.240 nan 8.300 nan 0.000 0.480 90 S N 0.919 116.603 115.700 -0.026 0.000 2.382 90 S HA -0.016 4.453 4.470 -0.000 0.000 0.228 90 S C 1.441 175.867 174.600 -0.290 0.000 1.027 90 S CA 1.610 59.706 58.200 -0.174 0.000 0.991 90 S CB -0.287 62.737 63.200 -0.293 0.000 0.823 90 S HN 0.260 nan 8.310 nan 0.000 0.469 91 F N 0.775 120.728 119.950 0.005 0.000 2.325 91 F HA 0.003 4.530 4.527 -0.001 0.000 0.299 91 F C 2.314 178.105 175.800 -0.015 0.000 1.090 91 F CA 0.614 58.609 58.000 -0.007 0.000 1.392 91 F CB -0.509 38.486 39.000 -0.008 0.000 1.053 91 F HN 0.156 nan 8.300 nan 0.000 0.521 92 V N -0.447 119.533 119.914 0.110 0.000 2.951 92 V HA -0.072 4.048 4.120 -0.000 0.000 0.255 92 V C 1.874 177.975 176.094 0.011 0.000 1.088 92 V CA 1.130 63.466 62.300 0.060 0.000 1.109 92 V CB -0.158 31.697 31.823 0.053 0.000 0.724 92 V HN 0.402 nan 8.190 nan 0.000 0.471 93 L N -0.311 120.909 121.223 -0.006 0.000 2.072 93 L HA -0.019 4.321 4.340 -0.000 0.000 0.205 93 L C 2.406 179.228 176.870 -0.080 0.000 1.079 93 L CA 2.043 56.874 54.840 -0.016 0.000 0.752 93 L CB -0.263 41.791 42.059 -0.010 0.000 0.906 93 L HN 0.358 nan 8.230 nan 0.000 0.436 94 L N -0.303 120.865 121.223 -0.092 0.000 2.201 94 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 94 L C 2.665 179.486 176.870 -0.081 0.000 1.105 94 L CA 0.498 55.282 54.840 -0.094 0.000 0.775 94 L CB -0.490 41.512 42.059 -0.096 0.000 0.913 94 L HN 0.248 nan 8.230 nan 0.000 0.440 95 R N 0.065 120.528 120.500 -0.061 0.000 2.237 95 R HA -0.027 4.313 4.340 -0.000 0.000 0.219 95 R C 0.876 177.084 176.300 -0.153 0.000 1.080 95 R CA 0.600 56.658 56.100 -0.069 0.000 0.995 95 R CB -0.602 29.677 30.300 -0.034 0.000 0.875 95 R HN 0.467 nan 8.270 nan 0.000 0.462 96 N N 0.639 119.183 118.700 -0.259 0.000 2.327 96 N HA 0.130 4.870 4.740 -0.000 0.000 0.231 96 N C -0.505 174.711 175.510 -0.490 0.000 1.130 96 N CA 0.062 52.808 53.050 -0.507 0.000 0.845 96 N CB 0.899 38.798 38.487 -0.981 0.000 1.073 96 N HN 0.055 nan 8.380 nan 0.000 0.496 97 A N -0.053 122.611 122.820 -0.260 0.000 2.365 97 A HA 0.431 4.751 4.320 -0.000 0.000 0.318 97 A C 0.169 177.680 177.584 -0.122 0.000 1.091 97 A CA -0.605 51.322 52.037 -0.182 0.000 0.763 97 A CB 1.506 20.430 19.000 -0.128 0.000 1.248 97 A HN -0.034 nan 8.150 nan 0.000 0.442 98 D N 0.085 120.422 120.400 -0.105 0.000 2.388 98 D HA 0.214 4.854 4.640 -0.000 0.000 0.208 98 D C -0.164 176.086 176.300 -0.082 0.000 1.035 98 D CA 1.048 55.000 54.000 -0.079 0.000 0.875 98 D CB 1.287 42.046 40.800 -0.067 0.000 0.984 98 D HN 0.316 nan 8.370 nan 0.000 0.508 99 V N 0.522 120.377 119.914 -0.098 0.000 3.023 99 V HA 0.280 4.400 4.120 -0.000 0.000 0.294 99 V C -1.765 174.276 176.094 -0.089 0.000 1.324 99 V CA -0.697 61.544 62.300 -0.097 0.000 0.979 99 V CB 2.428 34.164 31.823 -0.145 0.000 1.093 99 V HN -0.259 nan 8.190 nan 0.000 0.434 100 V N 6.046 125.922 119.914 -0.064 0.000 2.495 100 V HA 0.646 4.765 4.120 -0.000 0.000 0.298 100 V C -0.381 175.680 176.094 -0.055 0.000 1.031 100 V CA -0.561 61.706 62.300 -0.055 0.000 0.871 100 V CB 1.854 33.651 31.823 -0.043 0.000 0.988 100 V HN 0.678 nan 8.190 nan 0.000 0.432 101 V N 3.415 123.296 119.914 -0.056 0.000 2.459 101 V HA 0.550 4.669 4.120 -0.000 0.000 0.295 101 V C 0.085 176.146 176.094 -0.054 0.000 1.029 101 V CA -0.265 62.001 62.300 -0.058 0.000 0.874 101 V CB 1.917 33.705 31.823 -0.059 0.000 0.985 101 V HN 0.860 nan 8.190 nan 0.000 0.438 102 S N 5.212 120.874 115.700 -0.064 0.000 2.472 102 S HA 0.804 5.274 4.470 -0.000 0.000 0.303 102 S C -0.852 173.696 174.600 -0.088 0.000 1.099 102 S CA -0.497 57.658 58.200 -0.074 0.000 1.077 102 S CB 0.698 63.853 63.200 -0.075 0.000 1.031 102 S HN 0.560 nan 8.310 nan 0.000 0.487 103 I N 4.185 124.698 120.570 -0.095 0.000 2.500 103 I HA 0.468 4.637 4.170 -0.000 0.000 0.286 103 I C 0.933 176.932 176.117 -0.197 0.000 1.063 103 I CA -0.398 60.844 61.300 -0.098 0.000 1.062 103 I CB 1.397 39.375 38.000 -0.036 0.000 1.223 103 I HN 0.962 nan 8.210 nan 0.000 0.435 104 G N 4.817 113.466 108.800 -0.251 0.000 2.651 104 G HA2 0.048 4.008 3.960 -0.000 0.000 0.315 104 G HA3 0.048 4.008 3.960 -0.000 0.000 0.315 104 G C 0.424 174.802 174.900 -0.870 0.000 1.258 104 G CA 0.300 45.022 45.100 -0.631 0.000 1.002 104 G HN 1.841 nan 8.290 nan 0.000 0.551 105 G N -1.966 105.741 108.800 -1.820 0.000 2.719 105 G HA2 0.391 4.351 3.960 -0.000 0.000 0.686 105 G HA3 0.391 4.351 3.960 -0.000 0.000 0.686 105 G C -0.373 174.415 174.900 -0.186 0.000 1.201 105 G CA 0.806 45.464 45.100 -0.738 0.000 0.768 105 G HN 1.100 nan 8.290 nan 0.000 0.629 106 E N 0.288 120.544 120.200 0.093 0.000 3.232 106 E HA 0.504 4.853 4.350 -0.000 0.000 0.248 106 E C 1.985 178.699 176.600 0.189 0.000 1.048 106 E CA -0.714 55.848 56.400 0.270 0.000 1.204 106 E CB 0.383 30.214 29.700 0.218 0.000 1.535 106 E HN 0.526 nan 8.360 nan 0.000 0.567 107 I N 1.633 122.284 120.570 0.135 0.000 2.185 107 I HA -0.224 3.946 4.170 -0.000 0.000 0.246 107 I C 1.921 177.942 176.117 -0.159 0.000 1.088 107 I CA 2.255 63.520 61.300 -0.059 0.000 1.347 107 I CB -0.776 37.224 38.000 0.001 0.000 1.041 107 I HN 0.603 nan 8.210 nan 0.000 0.415 108 G N -1.380 107.366 108.800 -0.090 0.000 2.446 108 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 108 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 108 G C 1.601 176.422 174.900 -0.132 0.000 1.168 108 G CA 1.393 46.437 45.100 -0.094 0.000 0.771 108 G HN 0.411 nan 8.290 nan 0.000 0.551 109 T N 1.455 115.936 114.554 -0.123 0.000 2.867 109 T HA 0.093 4.443 4.350 -0.000 0.000 0.268 109 T C 2.756 177.329 174.700 -0.212 0.000 1.057 109 T CA 1.315 63.333 62.100 -0.137 0.000 1.136 109 T CB -0.241 68.559 68.868 -0.114 0.000 0.874 109 T HN 0.387 nan 8.240 nan 0.000 0.466 110 A N 1.254 123.852 122.820 -0.369 0.000 1.898 110 A HA 0.038 4.358 4.320 -0.000 0.000 0.216 110 A C 2.247 179.576 177.584 -0.424 0.000 1.181 110 A CA 1.014 52.671 52.037 -0.632 0.000 0.620 110 A CB -0.675 17.421 19.000 -1.507 0.000 0.819 110 A HN 0.508 nan 8.150 nan 0.000 0.442 111 I N -0.369 120.007 120.570 -0.322 0.000 2.286 111 I HA -0.253 3.917 4.170 -0.000 0.000 0.248 111 I C 2.430 178.429 176.117 -0.197 0.000 1.115 111 I CA 1.530 62.714 61.300 -0.192 0.000 1.392 111 I CB -0.403 37.528 38.000 -0.115 0.000 1.065 111 I HN 0.438 nan 8.210 nan 0.000 0.418 112 E N 0.869 120.927 120.200 -0.236 0.000 2.106 112 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 112 E C 2.288 178.791 176.600 -0.161 0.000 0.984 112 E CA 1.106 57.353 56.400 -0.256 0.000 0.806 112 E CB -0.013 29.562 29.700 -0.207 0.000 0.750 112 E HN 0.478 nan 8.360 nan 0.000 0.458 113 I N 0.563 121.051 120.570 -0.136 0.000 2.179 113 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 113 I C 2.074 178.173 176.117 -0.031 0.000 1.088 113 I CA 0.752 62.003 61.300 -0.081 0.000 1.357 113 I CB -0.082 37.861 38.000 -0.095 0.000 1.051 113 I HN 0.106 nan 8.210 nan 0.000 0.409 114 L N 0.661 121.847 121.223 -0.061 0.000 2.093 114 L HA -0.090 4.249 4.340 -0.000 0.000 0.208 114 L C 2.541 179.493 176.870 0.137 0.000 1.085 114 L CA 2.007 56.855 54.840 0.014 0.000 0.755 114 L CB -1.466 40.567 42.059 -0.043 0.000 0.904 114 L HN 0.224 nan 8.230 nan 0.000 0.435 115 G N -1.261 107.602 108.800 0.105 0.000 2.418 115 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 115 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 115 G C 1.728 176.730 174.900 0.171 0.000 1.158 115 G CA 0.816 46.063 45.100 0.246 0.000 0.771 115 G HN 0.491 nan 8.290 nan 0.000 0.545 116 A N 0.186 123.041 122.820 0.058 0.000 1.892 116 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 116 A C 2.233 179.880 177.584 0.104 0.000 1.188 116 A CA 1.907 53.975 52.037 0.051 0.000 0.631 116 A CB -0.791 18.219 19.000 0.017 0.000 0.822 116 A HN 0.559 nan 8.150 nan 0.000 0.447 117 Y N 0.431 120.745 120.300 0.023 0.000 2.200 117 Y HA -0.031 4.519 4.550 -0.001 0.000 0.290 117 Y C 2.534 178.462 175.900 0.046 0.000 1.137 117 Y CA 1.315 59.438 58.100 0.038 0.000 1.163 117 Y CB -0.396 38.086 38.460 0.037 0.000 0.988 117 Y HN 0.296 nan 8.280 nan 0.000 0.518 118 A N 0.084 122.973 122.820 0.114 0.000 2.067 118 A HA -0.067 4.253 4.320 -0.000 0.000 0.219 118 A C 1.963 179.519 177.584 -0.048 0.000 1.158 118 A CA 1.505 53.551 52.037 0.015 0.000 0.661 118 A CB -0.878 18.195 19.000 0.122 0.000 0.801 118 A HN 0.559 nan 8.150 nan 0.000 0.452 119 L N -1.507 119.713 121.223 -0.006 0.000 2.592 119 L HA 0.231 4.571 4.340 -0.000 0.000 0.227 119 L C 1.515 178.352 176.870 -0.054 0.000 1.127 119 L CA 0.480 55.314 54.840 -0.011 0.000 0.884 119 L CB -0.125 41.960 42.059 0.044 0.000 1.065 119 L HN 0.542 nan 8.230 nan 0.000 0.457 120 G N 0.540 109.276 108.800 -0.107 0.000 2.137 120 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.237 120 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.237 120 G C 0.005 174.878 174.900 -0.045 0.000 1.002 120 G CA -0.206 44.833 45.100 -0.102 0.000 0.702 120 G HN 0.167 nan 8.290 nan 0.000 0.515 121 K N 1.266 121.653 120.400 -0.022 0.000 2.234 121 K HA 0.414 4.733 4.320 -0.000 0.000 0.277 121 K C -2.272 174.347 176.600 0.033 0.000 1.038 121 K CA -2.120 54.164 56.287 -0.004 0.000 0.888 121 K CB 2.095 34.586 32.500 -0.014 0.000 1.091 121 K HN 0.205 nan 8.250 nan 0.000 0.467 122 P HA 0.063 nan 4.420 nan 0.000 0.268 122 P C -0.343 177.000 177.300 0.072 0.000 1.204 122 P CA -0.259 62.901 63.100 0.100 0.000 0.768 122 P CB 0.742 32.492 31.700 0.083 0.000 0.842 123 V N 5.043 125.033 119.914 0.127 0.000 2.555 123 V HA 0.413 4.532 4.120 -0.000 0.000 0.302 123 V C 0.485 176.634 176.094 0.092 0.000 1.038 123 V CA -0.651 61.691 62.300 0.070 0.000 0.887 123 V CB 1.774 33.631 31.823 0.056 0.000 0.991 123 V HN 0.387 nan 8.190 nan 0.000 0.434 124 I N 5.354 125.933 120.570 0.014 0.000 2.411 124 I HA 0.403 4.573 4.170 -0.000 0.000 0.284 124 I C -0.594 175.496 176.117 -0.045 0.000 1.012 124 I CA -0.365 60.935 61.300 0.000 0.000 1.119 124 I CB 1.519 39.487 38.000 -0.055 0.000 1.261 124 I HN 0.343 nan 8.210 nan 0.000 0.448 125 L N 6.453 127.636 121.223 -0.066 0.000 2.290 125 L HA 0.314 4.653 4.340 -0.000 0.000 0.284 125 L C -0.297 176.464 176.870 -0.182 0.000 1.078 125 L CA -0.658 54.109 54.840 -0.120 0.000 0.815 125 L CB 1.034 43.010 42.059 -0.139 0.000 1.162 125 L HN 0.429 nan 8.230 nan 0.000 0.435 126 L N 5.620 126.738 121.223 -0.175 0.000 2.328 126 L HA 0.290 4.630 4.340 -0.000 0.000 0.280 126 L C 0.367 177.060 176.870 -0.296 0.000 1.111 126 L CA -0.122 54.599 54.840 -0.198 0.000 0.909 126 L CB -0.254 41.739 42.059 -0.111 0.000 1.277 126 L HN 0.444 nan 8.230 nan 0.000 0.433 127 R N 2.967 123.130 120.500 -0.562 0.000 2.784 127 R HA 0.361 4.701 4.340 -0.000 0.000 0.266 127 R C 1.197 177.184 176.300 -0.522 0.000 1.044 127 R CA 0.460 56.054 56.100 -0.843 0.000 1.151 127 R CB -0.256 28.815 30.300 -2.050 0.000 1.037 127 R HN 0.848 nan 8.270 nan 0.000 0.478 128 G N -0.282 108.330 108.800 -0.313 0.000 2.225 128 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.254 128 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.254 128 G C 0.745 175.660 174.900 0.025 0.000 0.988 128 G CA 0.857 45.985 45.100 0.047 0.000 0.625 128 G HN 0.675 nan 8.290 nan 0.000 0.527 129 T N -0.680 113.851 114.554 -0.039 0.000 3.129 129 T HA 0.500 4.850 4.350 -0.000 0.000 0.251 129 T C 2.016 176.742 174.700 0.044 0.000 1.117 129 T CA 1.242 63.349 62.100 0.011 0.000 1.034 129 T CB 0.232 69.089 68.868 -0.018 0.000 0.968 129 T HN 2.353 nan 8.240 nan 0.000 0.526 130 G N 0.674 109.481 108.800 0.010 0.000 2.697 130 G HA2 0.257 4.217 3.960 -0.000 0.000 0.240 130 G HA3 0.257 4.217 3.960 -0.000 0.000 0.240 130 G C 0.565 175.448 174.900 -0.028 0.000 1.346 130 G CA -0.191 44.926 45.100 0.028 0.000 0.887 130 G HN 1.768 nan 8.290 nan 0.000 0.569 131 G N -1.659 107.148 108.800 0.012 0.000 2.566 131 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.280 131 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.280 131 G C 0.861 175.670 174.900 -0.153 0.000 1.225 131 G CA 1.245 46.299 45.100 -0.075 0.000 0.966 131 G HN 1.719 nan 8.290 nan 0.000 0.560 132 W N 0.622 121.825 121.300 -0.162 0.000 2.678 132 W HA 0.190 4.850 4.660 -0.000 0.000 0.256 132 W C 3.021 179.459 176.519 -0.136 0.000 1.280 132 W CA 1.335 58.605 57.345 -0.124 0.000 1.345 132 W CB -0.091 29.297 29.460 -0.119 0.000 1.118 132 W HN 0.533 nan 8.180 nan 0.000 0.629 133 T N -0.307 114.265 114.554 0.029 0.000 2.788 133 T HA -0.185 4.164 4.350 -0.000 0.000 0.268 133 T C 1.037 175.695 174.700 -0.070 0.000 1.044 133 T CA 1.714 63.790 62.100 -0.041 0.000 1.139 133 T CB -0.196 68.603 68.868 -0.115 0.000 0.867 133 T HN 0.045 nan 8.240 nan 0.000 0.454 134 D N 0.265 120.613 120.400 -0.087 0.000 2.201 134 D HA 0.069 4.709 4.640 -0.000 0.000 0.209 134 D C 2.237 178.491 176.300 -0.077 0.000 0.961 134 D CA 0.473 54.413 54.000 -0.100 0.000 0.861 134 D CB -0.204 40.543 40.800 -0.088 0.000 0.997 134 D HN 0.223 nan 8.370 nan 0.000 0.486 135 R N 0.511 120.938 120.500 -0.122 0.000 2.091 135 R HA -0.124 4.215 4.340 -0.000 0.000 0.238 135 R C 2.118 178.394 176.300 -0.040 0.000 1.136 135 R CA 0.868 56.848 56.100 -0.200 0.000 0.959 135 R CB -0.334 29.613 30.300 -0.590 0.000 0.856 135 R HN 0.053 nan 8.270 nan 0.000 0.437 136 I N 1.186 121.842 120.570 0.144 0.000 2.756 136 I HA -0.176 3.994 4.170 -0.000 0.000 0.262 136 I C 1.760 177.913 176.117 0.060 0.000 1.225 136 I CA 1.276 62.700 61.300 0.208 0.000 1.472 136 I CB -0.052 38.083 38.000 0.225 0.000 1.094 136 I HN 0.244 nan 8.210 nan 0.000 0.454 137 S N -0.904 114.802 115.700 0.011 0.000 2.522 137 S HA -0.060 4.409 4.470 -0.000 0.000 0.227 137 S C 1.586 176.185 174.600 -0.001 0.000 0.986 137 S CA 0.230 58.422 58.200 -0.013 0.000 0.929 137 S CB -0.300 62.882 63.200 -0.030 0.000 0.769 137 S HN 0.454 nan 8.310 nan 0.000 0.529 138 Q N 1.224 121.026 119.800 0.003 0.000 2.403 138 Q HA 0.205 4.545 4.340 -0.000 0.000 0.203 138 Q C 1.256 177.262 176.000 0.010 0.000 0.932 138 Q CA 0.517 56.322 55.803 0.003 0.000 0.945 138 Q CB 0.378 29.109 28.738 -0.012 0.000 1.045 138 Q HN 0.745 nan 8.270 nan 0.000 0.511 139 V N -3.261 116.663 119.914 0.016 0.000 3.017 139 V HA 0.358 4.477 4.120 -0.000 0.000 0.354 139 V C 0.211 176.304 176.094 -0.001 0.000 1.389 139 V CA -0.383 61.928 62.300 0.018 0.000 1.163 139 V CB -0.342 31.506 31.823 0.042 0.000 1.178 139 V HN -0.030 nan 8.190 nan 0.000 0.547 140 L N 1.580 122.795 121.223 -0.014 0.000 2.380 140 L HA 0.500 4.840 4.340 -0.000 0.000 0.273 140 L C 0.016 176.884 176.870 -0.002 0.000 1.138 140 L CA -0.268 54.552 54.840 -0.033 0.000 0.832 140 L CB 1.365 43.386 42.059 -0.063 0.000 1.124 140 L HN 0.208 nan 8.230 nan 0.000 0.454 141 I N 3.483 124.072 120.570 0.031 0.000 2.371 141 I HA 0.054 4.224 4.170 -0.000 0.000 0.290 141 I C 0.225 176.416 176.117 0.123 0.000 1.028 141 I CA -0.082 61.269 61.300 0.084 0.000 1.345 141 I CB 0.537 38.607 38.000 0.117 0.000 1.407 141 I HN 0.703 nan 8.210 nan 0.000 0.501 142 D N 5.108 125.562 120.400 0.090 0.000 2.837 142 D HA -0.202 4.438 4.640 -0.000 0.000 0.230 142 D C 1.154 177.456 176.300 0.003 0.000 1.152 142 D CA 1.209 55.259 54.000 0.083 0.000 0.736 142 D CB -1.147 39.767 40.800 0.191 0.000 1.084 142 D HN 1.150 nan 8.370 nan 0.000 0.429 143 G N -0.020 108.764 108.800 -0.026 0.000 2.212 143 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.267 143 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.267 143 G C 0.937 175.732 174.900 -0.175 0.000 1.002 143 G CA 1.348 46.406 45.100 -0.070 0.000 0.729 143 G HN 0.542 nan 8.290 nan 0.000 0.517 144 K N -2.296 117.925 120.400 -0.299 0.000 2.611 144 K HA 0.223 4.542 4.320 -0.000 0.000 0.209 144 K C -0.110 176.061 176.600 -0.715 0.000 1.658 144 K CA -0.030 55.894 56.287 -0.605 0.000 1.080 144 K CB 0.937 32.861 32.500 -0.960 0.000 1.430 144 K HN 0.316 nan 8.250 nan 0.000 0.596 145 Y N 0.204 120.477 120.300 -0.045 0.000 2.549 145 Y HA 0.289 4.839 4.550 -0.001 0.000 0.339 145 Y C 0.705 176.454 175.900 -0.251 0.000 1.053 145 Y CA -1.132 56.924 58.100 -0.073 0.000 1.105 145 Y CB 1.049 39.538 38.460 0.049 0.000 1.258 145 Y HN -0.245 nan 8.280 nan 0.000 0.478 146 L N 1.676 122.602 121.223 -0.494 0.000 2.640 146 L HA 0.225 4.565 4.340 -0.000 0.000 0.230 146 L C -0.442 176.216 176.870 -0.354 0.000 1.123 146 L CA 0.679 55.154 54.840 -0.608 0.000 0.900 146 L CB -1.215 40.253 42.059 -0.986 0.000 1.146 146 L HN 0.860 nan 8.230 nan 0.000 0.484 147 D N -3.605 116.727 120.400 -0.113 0.000 2.683 147 D HA 0.008 4.648 4.640 -0.000 0.000 0.246 147 D C -0.159 176.207 176.300 0.111 0.000 1.238 147 D CA -0.509 53.530 54.000 0.065 0.000 0.759 147 D CB -0.179 40.708 40.800 0.145 0.000 1.349 147 D HN -0.133 nan 8.370 nan 0.000 0.426 148 N N -0.463 118.271 118.700 0.057 0.000 2.666 148 N HA -0.007 4.733 4.740 -0.000 0.000 0.194 148 N C 0.958 176.458 175.510 -0.016 0.000 1.220 148 N CA 0.356 53.415 53.050 0.015 0.000 0.928 148 N CB 0.074 38.566 38.487 0.008 0.000 0.997 148 N HN 0.165 nan 8.380 nan 0.000 0.447 149 R N 0.353 120.862 120.500 0.015 0.000 2.362 149 R HA 0.195 4.535 4.340 -0.000 0.000 0.227 149 R C -0.061 176.178 176.300 -0.102 0.000 0.905 149 R CA -0.187 55.892 56.100 -0.035 0.000 1.067 149 R CB 0.370 30.663 30.300 -0.012 0.000 1.078 149 R HN 0.045 nan 8.270 nan 0.000 0.516 150 R N 0.848 121.283 120.500 -0.109 0.000 3.184 150 R HA -0.192 4.148 4.340 -0.000 0.000 0.242 150 R C 0.871 177.060 176.300 -0.184 0.000 0.907 150 R CA 0.244 56.117 56.100 -0.379 0.000 0.618 150 R CB -2.266 27.389 30.300 -1.075 0.000 1.016 150 R HN 0.328 nan 8.270 nan 0.000 0.469 151 I N -1.686 118.781 120.570 -0.172 0.000 2.113 151 I HA -0.270 3.899 4.170 -0.000 0.000 0.242 151 I C 1.293 177.300 176.117 -0.183 0.000 1.064 151 I CA 1.857 62.950 61.300 -0.345 0.000 1.320 151 I CB -0.208 37.343 38.000 -0.748 0.000 1.028 151 I HN 0.246 nan 8.210 nan 0.000 0.406 152 V N -0.320 119.559 119.914 -0.059 0.000 3.120 152 V HA 0.266 4.386 4.120 -0.000 0.000 0.303 152 V C -0.919 175.391 176.094 0.360 0.000 1.238 152 V CA -0.838 61.551 62.300 0.149 0.000 1.008 152 V CB 2.116 33.958 31.823 0.032 0.000 1.064 152 V HN 0.239 nan 8.190 nan 0.000 0.434 153 E N 3.982 124.297 120.200 0.191 0.000 2.338 153 E HA 0.287 4.636 4.350 -0.000 0.000 0.272 153 E C -0.899 175.612 176.600 -0.149 0.000 1.029 153 E CA -0.559 55.760 56.400 -0.134 0.000 0.872 153 E CB 0.917 30.400 29.700 -0.362 0.000 1.015 153 E HN 0.536 nan 8.360 nan 0.000 0.417 154 I N 5.465 125.893 120.570 -0.236 0.000 2.291 154 I HA 0.148 4.318 4.170 -0.000 0.000 0.290 154 I C -0.140 175.849 176.117 -0.213 0.000 1.050 154 I CA -0.378 60.851 61.300 -0.118 0.000 1.245 154 I CB -0.160 37.776 38.000 -0.106 0.000 1.405 154 I HN 0.555 nan 8.210 nan 0.000 0.478 155 H N 4.692 123.723 119.070 -0.064 0.000 2.547 155 H HA 0.441 4.997 4.556 -0.001 0.000 0.362 155 H C -0.124 175.157 175.328 -0.079 0.000 1.181 155 H CA -0.128 55.882 56.048 -0.064 0.000 1.376 155 H CB 0.881 30.615 29.762 -0.046 0.000 1.488 155 H HN 0.446 nan 8.280 nan 0.000 0.583 156 Q N 0.298 120.124 119.800 0.044 0.000 2.356 156 Q HA 0.751 5.091 4.340 -0.000 0.000 0.270 156 Q C -1.312 174.665 176.000 -0.038 0.000 1.058 156 Q CA -1.169 54.598 55.803 -0.060 0.000 0.802 156 Q CB 2.959 31.657 28.738 -0.068 0.000 1.303 156 Q HN 0.753 nan 8.270 nan 0.000 0.444 157 A N 1.127 123.852 122.820 -0.159 0.000 2.486 157 A HA 0.575 4.895 4.320 -0.000 0.000 0.300 157 A C -1.548 175.902 177.584 -0.223 0.000 1.048 157 A CA -0.597 51.402 52.037 -0.064 0.000 0.696 157 A CB 0.702 19.688 19.000 -0.022 0.000 1.278 157 A HN 0.926 nan 8.150 nan 0.000 0.405 158 W N 0.940 122.246 121.300 0.009 0.000 3.123 158 W HA 0.447 5.107 4.660 -0.000 0.000 0.383 158 W C 0.586 177.109 176.519 0.008 0.000 1.102 158 W CA 0.209 57.559 57.345 0.008 0.000 1.865 158 W CB 1.103 30.566 29.460 0.006 0.000 1.111 158 W HN 0.635 nan 8.180 nan 0.000 0.621 159 T N -0.885 113.759 114.554 0.152 0.000 2.942 159 T HA 0.130 4.480 4.350 -0.000 0.000 0.327 159 T C 0.700 175.433 174.700 0.055 0.000 1.360 159 T CA -0.589 61.574 62.100 0.104 0.000 1.055 159 T CB 1.910 70.845 68.868 0.112 0.000 1.261 159 T HN -0.373 nan 8.240 nan 0.000 0.485 160 V N 2.056 121.995 119.914 0.042 0.000 2.332 160 V HA -0.126 3.994 4.120 -0.000 0.000 0.248 160 V C 2.448 178.562 176.094 0.034 0.000 1.055 160 V CA 2.333 64.650 62.300 0.028 0.000 1.038 160 V CB -0.450 31.389 31.823 0.027 0.000 0.651 160 V HN 0.954 nan 8.190 nan 0.000 0.450 161 E N -0.041 120.183 120.200 0.041 0.000 2.118 161 E HA -0.295 4.055 4.350 -0.000 0.000 0.195 161 E C 2.272 178.898 176.600 0.043 0.000 0.992 161 E CA 1.629 58.054 56.400 0.042 0.000 0.804 161 E CB -0.070 29.654 29.700 0.040 0.000 0.741 161 E HN 0.726 nan 8.360 nan 0.000 0.458 162 E N -0.328 119.902 120.200 0.051 0.000 2.072 162 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 162 E C 1.935 178.553 176.600 0.030 0.000 0.985 162 E CA 0.858 57.291 56.400 0.054 0.000 0.801 162 E CB -0.109 29.644 29.700 0.088 0.000 0.750 162 E HN 0.336 nan 8.360 nan 0.000 0.452 163 A N 0.522 123.352 122.820 0.016 0.000 1.865 163 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 163 A C 2.382 179.951 177.584 -0.025 0.000 1.191 163 A CA 1.758 53.786 52.037 -0.016 0.000 0.623 163 A CB -0.829 18.157 19.000 -0.023 0.000 0.826 163 A HN 0.224 nan 8.150 nan 0.000 0.444 164 V N 0.078 119.997 119.914 0.008 0.000 2.626 164 V HA -0.279 3.841 4.120 -0.000 0.000 0.252 164 V C 2.611 178.728 176.094 0.040 0.000 1.067 164 V CA 2.121 64.443 62.300 0.037 0.000 1.081 164 V CB -0.908 30.976 31.823 0.102 0.000 0.686 164 V HN 0.742 nan 8.190 nan 0.000 0.468 165 Q N -0.013 119.804 119.800 0.028 0.000 2.079 165 Q HA -0.169 4.171 4.340 -0.000 0.000 0.200 165 Q C 2.237 178.236 176.000 -0.001 0.000 0.974 165 Q CA 1.836 57.655 55.803 0.026 0.000 0.840 165 Q CB -0.116 28.640 28.738 0.029 0.000 0.898 165 Q HN 0.640 nan 8.270 nan 0.000 0.430 166 I N 0.329 120.880 120.570 -0.033 0.000 2.315 166 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 166 I C 2.095 178.125 176.117 -0.146 0.000 1.117 166 I CA 0.836 62.080 61.300 -0.095 0.000 1.404 166 I CB -0.165 37.758 38.000 -0.129 0.000 1.071 166 I HN 0.263 nan 8.210 nan 0.000 0.419 167 I N 0.643 121.133 120.570 -0.132 0.000 2.226 167 I HA -0.267 3.902 4.170 -0.000 0.000 0.245 167 I C 2.427 178.500 176.117 -0.074 0.000 1.100 167 I CA 1.506 62.707 61.300 -0.166 0.000 1.374 167 I CB -0.412 37.430 38.000 -0.264 0.000 1.057 167 I HN 0.240 nan 8.210 nan 0.000 0.413 168 E N 0.652 120.860 120.200 0.014 0.000 2.077 168 E HA -0.262 4.088 4.350 -0.000 0.000 0.193 168 E C 1.874 178.488 176.600 0.023 0.000 0.989 168 E CA 0.968 57.410 56.400 0.069 0.000 0.800 168 E CB -0.175 29.578 29.700 0.089 0.000 0.746 168 E HN 0.555 nan 8.360 nan 0.000 0.452 169 Q N 0.390 120.188 119.800 -0.003 0.000 2.594 169 Q HA -0.021 4.318 4.340 -0.000 0.000 0.219 169 Q C -0.232 175.755 176.000 -0.021 0.000 0.980 169 Q CA -0.063 55.736 55.803 -0.006 0.000 0.962 169 Q CB -0.427 28.306 28.738 -0.009 0.000 0.987 169 Q HN 0.161 nan 8.270 nan 0.000 0.553 170 I N 0.000 120.550 120.570 -0.033 0.000 2.984 170 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 170 I CA 0.000 61.275 61.300 -0.041 0.000 1.566 170 I CB 0.000 37.996 38.000 -0.007 0.000 1.214 170 I HN 0.000 nan 8.210 nan 0.000 0.494