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 4rub_1_V DATA FIRST_RESID 1 DATA SEQUENCE MQVWPPINKK KYETLSYLPD LSQEQLLSEV EYLLKNGWVP CLEFETEHGF DATA SEQUENCE VYRENNKSPG YYDGRYWTMW KLPMFGCTDA TQVLAEVGEA KKAYPQAWIR DATA SEQUENCE IIGFDNVRQV QCISFIAYKP EGY 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.326 176.300 0.043 0.000 1.140 1 M CA 0.000 55.321 55.300 0.036 0.000 0.988 1 M CB 0.000 32.617 32.600 0.029 0.000 1.302 2 Q N 2.846 122.684 119.800 0.064 0.000 2.309 2 Q HA 0.549 4.887 4.340 -0.003 0.000 0.273 2 Q C -1.080 174.983 176.000 0.106 0.000 1.040 2 Q CA -0.855 54.989 55.803 0.068 0.000 0.834 2 Q CB 2.100 30.871 28.738 0.055 0.000 1.345 2 Q HN 0.491 nan 8.270 nan 0.000 0.414 3 V N 2.772 122.734 119.914 0.079 0.000 2.434 3 V HA -0.031 4.087 4.120 -0.003 0.000 0.281 3 V C -0.009 176.156 176.094 0.118 0.000 1.005 3 V CA -0.220 62.137 62.300 0.096 0.000 1.089 3 V CB -0.306 31.546 31.823 0.049 0.000 0.978 3 V HN 0.763 nan 8.190 nan 0.000 0.474 4 W N 9.365 130.673 121.300 0.012 0.000 2.397 4 W HA 0.154 4.812 4.660 -0.003 0.000 0.327 4 W C -2.001 174.523 176.519 0.009 0.000 1.421 4 W CA -1.736 55.619 57.345 0.017 0.000 1.288 4 W CB 0.929 30.407 29.460 0.029 0.000 1.312 4 W HN 0.439 nan 8.180 nan 0.000 0.559 5 P HA 0.022 nan 4.420 nan 0.000 0.269 5 P C -1.979 175.174 177.300 -0.245 0.000 1.209 5 P CA -0.553 62.343 63.100 -0.341 0.000 0.776 5 P CB 0.932 32.394 31.700 -0.396 0.000 0.876 6 P HA 0.103 nan 4.420 nan 0.000 0.261 6 P C 1.022 178.295 177.300 -0.045 0.000 1.268 6 P CA 0.368 63.458 63.100 -0.017 0.000 0.833 6 P CB 0.248 31.951 31.700 0.005 0.000 1.231 7 I N -3.853 116.661 120.570 -0.094 0.000 3.673 7 I HA 0.306 4.474 4.170 -0.003 0.000 0.281 7 I C 0.553 176.622 176.117 -0.081 0.000 1.182 7 I CA 0.065 61.320 61.300 -0.075 0.000 1.391 7 I CB -0.280 37.684 38.000 -0.060 0.000 1.383 7 I HN -0.284 nan 8.210 nan 0.000 0.456 8 N N 3.111 121.748 118.700 -0.105 0.000 2.914 8 N HA 0.254 4.992 4.740 -0.003 0.000 0.304 8 N C -0.587 174.889 175.510 -0.056 0.000 1.727 8 N CA -0.065 52.947 53.050 -0.064 0.000 0.986 8 N CB 0.837 39.283 38.487 -0.068 0.000 1.297 8 N HN 0.248 nan 8.380 nan 0.000 0.490 9 K N 1.106 121.471 120.400 -0.059 0.000 3.084 9 K HA 0.186 4.504 4.320 -0.003 0.000 0.210 9 K C -0.038 176.558 176.600 -0.006 0.000 1.137 9 K CA -0.305 55.957 56.287 -0.042 0.000 1.010 9 K CB 0.886 33.319 32.500 -0.113 0.000 0.806 9 K HN 0.112 nan 8.250 nan 0.000 0.460 10 K N 1.661 122.062 120.400 0.002 0.000 2.448 10 K HA 0.083 4.401 4.320 -0.003 0.000 0.278 10 K C 0.517 177.024 176.600 -0.154 0.000 1.009 10 K CA 0.172 56.355 56.287 -0.172 0.000 0.995 10 K CB 0.774 33.104 32.500 -0.283 0.000 0.917 10 K HN -0.063 nan 8.250 nan 0.000 0.481 11 K N 1.857 122.100 120.400 -0.262 0.000 2.210 11 K HA 0.326 4.644 4.320 -0.003 0.000 0.236 11 K C 0.012 176.317 176.600 -0.491 0.000 1.016 11 K CA -0.604 55.583 56.287 -0.166 0.000 0.913 11 K CB 0.529 33.116 32.500 0.145 0.000 1.141 11 K HN 0.484 nan 8.250 nan 0.000 0.462 12 Y N 0.465 120.905 120.300 0.233 0.000 2.720 12 Y HA 0.132 4.681 4.550 -0.002 0.000 0.264 12 Y C 0.132 176.099 175.900 0.110 0.000 0.989 12 Y CA -0.462 57.737 58.100 0.166 0.000 1.100 12 Y CB 0.432 39.011 38.460 0.199 0.000 1.196 12 Y HN 0.541 nan 8.280 nan 0.000 0.631 13 E N -0.774 119.530 120.200 0.173 0.000 3.365 13 E HA -0.229 4.119 4.350 -0.003 0.000 0.286 13 E C -0.084 176.616 176.600 0.166 0.000 1.466 13 E CA 1.234 57.704 56.400 0.116 0.000 1.995 13 E CB -0.944 28.772 29.700 0.026 0.000 1.981 13 E HN 0.324 nan 8.360 nan 0.000 0.495 14 T N 1.956 116.581 114.554 0.120 0.000 2.866 14 T HA 0.205 4.553 4.350 -0.003 0.000 0.293 14 T C 1.522 176.333 174.700 0.185 0.000 1.005 14 T CA 1.322 63.501 62.100 0.131 0.000 1.162 14 T CB -0.242 68.687 68.868 0.102 0.000 0.968 14 T HN 0.420 nan 8.240 nan 0.000 0.530 15 L N 1.805 123.123 121.223 0.158 0.000 4.342 15 L HA -0.265 4.073 4.340 -0.003 0.000 0.395 15 L C 1.996 178.988 176.870 0.204 0.000 0.764 15 L CA 1.131 56.059 54.840 0.145 0.000 2.417 15 L CB -2.133 39.989 42.059 0.105 0.000 1.210 15 L HN 0.780 nan 8.230 nan 0.000 0.626 16 S N -0.917 114.950 115.700 0.279 0.000 2.641 16 S HA -0.049 4.419 4.470 -0.003 0.000 0.239 16 S C 0.999 175.758 174.600 0.267 0.000 0.972 16 S CA 1.077 59.460 58.200 0.305 0.000 0.954 16 S CB -0.337 63.111 63.200 0.414 0.000 0.767 16 S HN 0.598 nan 8.310 nan 0.000 0.539 17 Y N 0.472 120.848 120.300 0.126 0.000 2.481 17 Y HA 0.516 5.065 4.550 -0.003 0.000 0.247 17 Y C 0.629 176.589 175.900 0.100 0.000 1.151 17 Y CA -0.675 57.497 58.100 0.119 0.000 1.238 17 Y CB 0.383 38.887 38.460 0.073 0.000 1.179 17 Y HN 0.243 nan 8.280 nan 0.000 0.524 18 L N 0.594 121.930 121.223 0.190 0.000 2.358 18 L HA 0.463 4.802 4.340 -0.003 0.000 0.268 18 L C -2.091 174.833 176.870 0.090 0.000 1.032 18 L CA -2.290 52.620 54.840 0.118 0.000 0.805 18 L CB 0.323 42.431 42.059 0.082 0.000 1.253 18 L HN -0.156 nan 8.230 nan 0.000 0.452 19 P HA 0.048 nan 4.420 nan 0.000 0.267 19 P C -1.244 176.078 177.300 0.037 0.000 1.200 19 P CA -0.348 62.779 63.100 0.045 0.000 0.772 19 P CB 0.171 31.891 31.700 0.033 0.000 0.855 20 D N 1.020 121.438 120.400 0.030 0.000 2.752 20 D HA -0.079 4.560 4.640 -0.003 0.000 0.225 20 D C 0.034 176.345 176.300 0.018 0.000 1.104 20 D CA 0.812 54.826 54.000 0.024 0.000 0.832 20 D CB -0.143 40.662 40.800 0.009 0.000 1.161 20 D HN 0.228 nan 8.370 nan 0.000 0.505 21 L N 2.463 123.698 121.223 0.021 0.000 2.410 21 L HA 0.121 4.460 4.340 -0.003 0.000 0.273 21 L C 1.017 177.892 176.870 0.008 0.000 1.144 21 L CA -0.529 54.315 54.840 0.005 0.000 0.863 21 L CB 0.312 42.366 42.059 -0.007 0.000 1.140 21 L HN 0.432 nan 8.230 nan 0.000 0.463 22 S N 1.565 117.264 115.700 -0.001 0.000 2.593 22 S HA 0.022 4.490 4.470 -0.003 0.000 0.269 22 S C 0.740 175.343 174.600 0.005 0.000 1.334 22 S CA -0.546 57.655 58.200 0.002 0.000 1.015 22 S CB 1.320 64.519 63.200 -0.002 0.000 0.912 22 S HN 0.728 nan 8.310 nan 0.000 0.541 23 Q N 0.020 119.827 119.800 0.012 0.000 2.234 23 Q HA -0.189 4.150 4.340 -0.003 0.000 0.206 23 Q C 1.867 177.872 176.000 0.008 0.000 0.980 23 Q CA 1.796 57.610 55.803 0.018 0.000 0.869 23 Q CB -0.167 28.582 28.738 0.019 0.000 0.912 23 Q HN 0.842 nan 8.270 nan 0.000 0.436 24 E N 0.384 120.584 120.200 0.000 0.000 2.028 24 E HA -0.196 4.152 4.350 -0.003 0.000 0.191 24 E C 1.785 178.373 176.600 -0.019 0.000 0.988 24 E CA 1.659 58.056 56.400 -0.005 0.000 0.799 24 E CB -0.154 29.543 29.700 -0.006 0.000 0.755 24 E HN 0.441 nan 8.360 nan 0.000 0.447 25 Q N -0.020 119.763 119.800 -0.028 0.000 2.077 25 Q HA -0.167 4.171 4.340 -0.003 0.000 0.206 25 Q C 2.463 178.407 176.000 -0.092 0.000 0.989 25 Q CA 1.723 57.493 55.803 -0.055 0.000 0.853 25 Q CB -0.300 28.410 28.738 -0.048 0.000 0.907 25 Q HN 0.374 nan 8.270 nan 0.000 0.418 26 L N 0.296 121.480 121.223 -0.064 0.000 2.046 26 L HA -0.183 4.155 4.340 -0.003 0.000 0.208 26 L C 2.264 179.100 176.870 -0.056 0.000 1.077 26 L CA 0.821 55.612 54.840 -0.081 0.000 0.747 26 L CB -0.137 41.929 42.059 0.013 0.000 0.896 26 L HN 0.253 nan 8.230 nan 0.000 0.432 27 L N -0.642 120.574 121.223 -0.011 0.000 2.079 27 L HA -0.255 4.084 4.340 -0.003 0.000 0.210 27 L C 2.564 179.438 176.870 0.005 0.000 1.081 27 L CA 1.692 56.542 54.840 0.015 0.000 0.752 27 L CB -0.204 41.865 42.059 0.016 0.000 0.896 27 L HN 0.256 nan 8.230 nan 0.000 0.433 28 S N -0.747 114.935 115.700 -0.030 0.000 2.370 28 S HA -0.205 4.264 4.470 -0.003 0.000 0.226 28 S C 1.748 176.337 174.600 -0.018 0.000 1.033 28 S CA 1.295 59.478 58.200 -0.029 0.000 1.011 28 S CB -0.239 62.925 63.200 -0.061 0.000 0.852 28 S HN 0.412 nan 8.310 nan 0.000 0.457 29 E N 1.125 121.256 120.200 -0.115 0.000 2.001 29 E HA -0.077 4.271 4.350 -0.003 0.000 0.195 29 E C 2.242 178.917 176.600 0.125 0.000 1.002 29 E CA 1.031 57.332 56.400 -0.166 0.000 0.819 29 E CB -0.932 28.271 29.700 -0.828 0.000 0.769 29 E HN 0.266 nan 8.360 nan 0.000 0.454 30 V N 1.258 121.286 119.914 0.190 0.000 2.439 30 V HA -0.288 3.830 4.120 -0.003 0.000 0.253 30 V C 2.237 178.428 176.094 0.161 0.000 1.074 30 V CA 2.082 64.536 62.300 0.256 0.000 1.076 30 V CB -0.525 31.425 31.823 0.212 0.000 0.664 30 V HN 0.286 nan 8.190 nan 0.000 0.461 31 E N -0.918 119.352 120.200 0.117 0.000 2.051 31 E HA -0.246 4.102 4.350 -0.003 0.000 0.192 31 E C 2.138 178.786 176.600 0.080 0.000 0.991 31 E CA 1.581 58.029 56.400 0.079 0.000 0.799 31 E CB -0.206 29.528 29.700 0.057 0.000 0.748 31 E HN 0.736 nan 8.360 nan 0.000 0.449 32 Y N 1.330 121.617 120.300 -0.023 0.000 2.181 32 Y HA -0.246 4.302 4.550 -0.003 0.000 0.288 32 Y C 2.087 177.890 175.900 -0.161 0.000 1.146 32 Y CA 1.346 59.407 58.100 -0.066 0.000 1.164 32 Y CB -0.402 38.053 38.460 -0.008 0.000 0.982 32 Y HN 0.127 nan 8.280 nan 0.000 0.515 33 L N 0.484 121.737 121.223 0.049 0.000 1.990 33 L HA -0.244 4.094 4.340 -0.003 0.000 0.213 33 L C 2.111 178.833 176.870 -0.246 0.000 1.072 33 L CA 1.944 56.817 54.840 0.055 0.000 0.755 33 L CB -1.531 40.745 42.059 0.361 0.000 0.889 33 L HN 0.406 nan 8.230 nan 0.000 0.432 34 L N -0.248 120.917 121.223 -0.096 0.000 1.970 34 L HA -0.226 4.112 4.340 -0.003 0.000 0.212 34 L C 2.775 179.508 176.870 -0.229 0.000 1.071 34 L CA 1.768 56.546 54.840 -0.104 0.000 0.751 34 L CB -0.752 41.301 42.059 -0.010 0.000 0.889 34 L HN 0.345 nan 8.230 nan 0.000 0.432 35 K N 0.668 120.919 120.400 -0.250 0.000 2.144 35 K HA -0.257 4.061 4.320 -0.003 0.000 0.209 35 K C 1.568 177.923 176.600 -0.409 0.000 1.047 35 K CA 2.189 58.312 56.287 -0.274 0.000 0.927 35 K CB -0.449 31.898 32.500 -0.255 0.000 0.716 35 K HN 0.434 nan 8.250 nan 0.000 0.454 36 N N -1.633 116.638 118.700 -0.714 0.000 2.395 36 N HA 0.024 4.762 4.740 -0.003 0.000 0.175 36 N C 0.783 175.856 175.510 -0.729 0.000 1.029 36 N CA 0.912 53.388 53.050 -0.956 0.000 0.897 36 N CB 0.510 37.770 38.487 -2.045 0.000 0.991 36 N HN 0.396 nan 8.380 nan 0.000 0.441 37 G N -1.282 107.211 108.800 -0.512 0.000 2.148 37 G HA2 -0.154 3.804 3.960 -0.003 0.000 0.157 37 G HA3 -0.154 3.804 3.960 -0.003 0.000 0.157 37 G C -0.790 174.153 174.900 0.071 0.000 1.012 37 G CA -0.714 44.293 45.100 -0.155 0.000 0.677 37 G HN 0.053 nan 8.290 nan 0.000 0.506 38 W N 0.482 121.785 121.300 0.005 0.000 2.261 38 W HA 0.629 5.287 4.660 -0.003 0.000 0.323 38 W C 0.535 177.082 176.519 0.046 0.000 1.243 38 W CA -1.422 55.942 57.345 0.032 0.000 1.210 38 W CB 0.827 30.283 29.460 -0.006 0.000 1.149 38 W HN 0.043 nan 8.180 nan 0.000 0.562 39 V N 5.500 125.601 119.914 0.312 0.000 2.488 39 V HA 0.114 4.232 4.120 -0.003 0.000 0.277 39 V C -1.766 174.386 176.094 0.098 0.000 1.046 39 V CA -1.601 60.809 62.300 0.183 0.000 0.986 39 V CB 0.517 32.443 31.823 0.172 0.000 0.989 39 V HN 0.226 nan 8.190 nan 0.000 0.475 40 P HA 0.410 nan 4.420 nan 0.000 0.278 40 P C -0.685 176.592 177.300 -0.038 0.000 1.238 40 P CA -0.374 62.723 63.100 -0.005 0.000 0.794 40 P CB 1.012 32.744 31.700 0.053 0.000 0.955 41 C N 3.009 122.253 119.300 -0.094 0.000 3.170 41 C HA 0.710 5.169 4.460 -0.003 0.000 0.319 41 C C -1.661 173.339 174.990 0.018 0.000 1.260 41 C CA -0.370 58.651 59.018 0.005 0.000 1.374 41 C CB 0.713 28.530 27.740 0.129 0.000 1.739 41 C HN 0.446 nan 8.230 nan 0.000 0.479 42 L N 3.251 124.571 121.223 0.162 0.000 2.370 42 L HA 0.735 5.073 4.340 -0.003 0.000 0.266 42 L C -0.675 176.407 176.870 0.354 0.000 1.002 42 L CA 0.198 55.173 54.840 0.225 0.000 0.818 42 L CB 1.991 44.210 42.059 0.266 0.000 1.325 42 L HN 0.770 nan 8.230 nan 0.000 0.418 43 E N 2.781 123.207 120.200 0.377 0.000 2.343 43 E HA 0.579 4.927 4.350 -0.003 0.000 0.278 43 E C -1.633 175.304 176.600 0.561 0.000 0.910 43 E CA -0.703 55.965 56.400 0.447 0.000 0.757 43 E CB 2.411 32.343 29.700 0.386 0.000 1.218 43 E HN 0.299 nan 8.360 nan 0.000 0.435 44 F N -0.460 119.600 119.950 0.182 0.000 2.588 44 F HA 0.841 5.366 4.527 -0.002 0.000 0.314 44 F C -0.898 174.616 175.800 -0.478 0.000 1.069 44 F CA -1.084 56.846 58.000 -0.117 0.000 0.931 44 F CB 2.014 40.965 39.000 -0.082 0.000 1.260 44 F HN 0.364 nan 8.300 nan 0.000 0.465 45 E N 0.292 119.986 120.200 -0.844 0.000 2.290 45 E HA 0.423 4.771 4.350 -0.003 0.000 0.274 45 E C -0.478 175.922 176.600 -0.332 0.000 0.889 45 E CA -0.320 55.495 56.400 -0.975 0.000 0.760 45 E CB 1.978 30.572 29.700 -1.843 0.000 1.206 45 E HN 0.783 nan 8.360 nan 0.000 0.419 46 T N 0.281 114.724 114.554 -0.185 0.000 3.044 46 T HA 0.325 4.673 4.350 -0.003 0.000 0.260 46 T C 0.842 175.551 174.700 0.015 0.000 1.019 46 T CA 0.157 62.267 62.100 0.018 0.000 0.921 46 T CB 0.222 69.126 68.868 0.061 0.000 1.053 46 T HN 0.464 nan 8.240 nan 0.000 0.533 47 E N 0.093 120.236 120.200 -0.096 0.000 2.444 47 E HA 0.115 4.463 4.350 -0.003 0.000 0.209 47 E C -0.257 176.010 176.600 -0.556 0.000 0.806 47 E CA -0.195 56.070 56.400 -0.226 0.000 1.240 47 E CB 0.770 30.350 29.700 -0.199 0.000 1.238 47 E HN 0.479 nan 8.360 nan 0.000 0.591 48 H N -0.344 118.642 119.070 -0.139 0.000 2.423 48 H HA 0.209 4.764 4.556 -0.003 0.000 0.237 48 H C 0.702 175.849 175.328 -0.301 0.000 1.391 48 H CA 0.174 56.137 56.048 -0.142 0.000 1.453 48 H CB 1.194 30.986 29.762 0.050 0.000 1.484 48 H HN 0.254 nan 8.280 nan 0.000 0.505 49 G N 1.425 109.814 108.800 -0.685 0.000 2.499 49 G HA2 -0.172 3.786 3.960 -0.003 0.000 0.221 49 G HA3 -0.172 3.786 3.960 -0.003 0.000 0.221 49 G C 0.162 174.294 174.900 -1.280 0.000 1.109 49 G CA 0.779 44.861 45.100 -1.696 0.000 0.749 49 G HN 0.247 nan 8.290 nan 0.000 0.568 50 F N -1.637 118.241 119.950 -0.121 0.000 2.626 50 F HA 0.471 4.996 4.527 -0.003 0.000 0.311 50 F C 0.240 176.112 175.800 0.119 0.000 1.088 50 F CA -1.663 56.311 58.000 -0.044 0.000 0.949 50 F CB 1.343 40.282 39.000 -0.101 0.000 1.322 50 F HN 0.011 nan 8.300 nan 0.000 0.461 51 V N 0.439 120.489 119.914 0.226 0.000 3.061 51 V HA 0.207 4.325 4.120 -0.003 0.000 0.306 51 V C -0.880 175.406 176.094 0.319 0.000 1.118 51 V CA -0.120 62.277 62.300 0.163 0.000 1.231 51 V CB -0.397 31.379 31.823 -0.079 0.000 0.956 51 V HN 0.783 nan 8.190 nan 0.000 0.499 52 Y N 1.073 121.420 120.300 0.077 0.000 2.876 52 Y HA 0.867 5.415 4.550 -0.003 0.000 0.317 52 Y C 0.022 176.010 175.900 0.148 0.000 1.369 52 Y CA -2.301 55.862 58.100 0.104 0.000 1.101 52 Y CB 1.472 39.984 38.460 0.086 0.000 1.346 52 Y HN 0.526 nan 8.280 nan 0.000 0.505 53 R N 0.425 121.077 120.500 0.253 0.000 2.734 53 R HA 0.134 4.472 4.340 -0.003 0.000 0.242 53 R C 0.153 176.564 176.300 0.185 0.000 1.617 53 R CA -0.208 55.995 56.100 0.172 0.000 1.572 53 R CB 1.047 31.454 30.300 0.178 0.000 1.477 53 R HN 0.832 nan 8.270 nan 0.000 0.707 54 E N 1.031 121.355 120.200 0.205 0.000 2.057 54 E HA -0.009 4.339 4.350 -0.003 0.000 0.190 54 E C 0.638 177.297 176.600 0.098 0.000 0.969 54 E CA 1.040 57.559 56.400 0.199 0.000 0.812 54 E CB 0.376 30.273 29.700 0.327 0.000 0.777 54 E HN 0.401 nan 8.360 nan 0.000 0.455 55 N N 0.222 118.970 118.700 0.079 0.000 2.309 55 N HA -0.090 4.648 4.740 -0.003 0.000 0.182 55 N C 0.140 175.515 175.510 -0.225 0.000 1.018 55 N CA 0.594 53.623 53.050 -0.035 0.000 0.876 55 N CB 0.149 38.635 38.487 -0.001 0.000 0.972 55 N HN -0.008 nan 8.380 nan 0.000 0.434 56 N N -1.166 117.348 118.700 -0.310 0.000 2.710 56 N HA 0.246 4.985 4.740 -0.003 0.000 0.257 56 N C -1.396 174.009 175.510 -0.174 0.000 1.327 56 N CA -0.554 52.212 53.050 -0.473 0.000 0.861 56 N CB 1.265 38.920 38.487 -1.387 0.000 1.532 56 N HN -0.258 nan 8.380 nan 0.000 0.499 57 K N -0.143 120.164 120.400 -0.155 0.000 2.564 57 K HA 0.229 4.547 4.320 -0.003 0.000 0.201 57 K C -0.132 176.406 176.600 -0.103 0.000 1.086 57 K CA -0.299 55.942 56.287 -0.077 0.000 1.062 57 K CB 0.555 33.029 32.500 -0.044 0.000 0.849 57 K HN 0.608 nan 8.250 nan 0.000 0.529 58 S N 1.168 116.793 115.700 -0.125 0.000 2.598 58 S HA 0.181 4.649 4.470 -0.003 0.000 0.256 58 S C -2.425 172.115 174.600 -0.100 0.000 1.350 58 S CA -0.936 57.208 58.200 -0.094 0.000 0.984 58 S CB 0.127 63.269 63.200 -0.097 0.000 0.930 58 S HN -0.146 nan 8.310 nan 0.000 0.577 59 P HA 0.321 nan 4.420 nan 0.000 0.268 59 P C 1.033 178.260 177.300 -0.121 0.000 1.204 59 P CA 1.083 64.121 63.100 -0.103 0.000 0.768 59 P CB 0.316 31.983 31.700 -0.056 0.000 0.842 60 G N 1.475 110.152 108.800 -0.205 0.000 2.234 60 G HA2 -0.303 3.655 3.960 -0.003 0.000 0.260 60 G HA3 -0.303 3.655 3.960 -0.003 0.000 0.260 60 G C -0.148 174.591 174.900 -0.268 0.000 0.987 60 G CA -0.160 44.838 45.100 -0.170 0.000 0.625 60 G HN 0.565 nan 8.290 nan 0.000 0.532 61 Y N 0.896 120.925 120.300 -0.451 0.000 2.327 61 Y HA 0.639 5.187 4.550 -0.003 0.000 0.336 61 Y C -0.388 175.184 175.900 -0.547 0.000 1.035 61 Y CA -0.925 56.961 58.100 -0.356 0.000 1.165 61 Y CB 0.575 38.889 38.460 -0.243 0.000 1.181 61 Y HN 0.156 nan 8.280 nan 0.000 0.494 62 Y N 3.641 123.515 120.300 -0.710 0.000 2.470 62 Y HA 0.277 4.825 4.550 -0.003 0.000 0.341 62 Y C -0.375 175.089 175.900 -0.726 0.000 1.021 62 Y CA -1.399 56.432 58.100 -0.448 0.000 1.025 62 Y CB 1.411 39.701 38.460 -0.282 0.000 1.266 62 Y HN 0.545 nan 8.280 nan 0.000 0.448 63 D N 0.700 120.832 120.400 -0.445 0.000 2.312 63 D HA 0.410 5.048 4.640 -0.003 0.000 0.248 63 D C 0.910 176.787 176.300 -0.705 0.000 1.086 63 D CA 1.067 54.637 54.000 -0.716 0.000 0.948 63 D CB 1.666 41.862 40.800 -1.007 0.000 1.162 63 D HN 0.909 nan 8.370 nan 0.000 0.446 64 G N 1.039 109.552 108.800 -0.478 0.000 2.141 64 G HA2 -0.328 3.630 3.960 -0.003 0.000 0.242 64 G HA3 -0.328 3.630 3.960 -0.003 0.000 0.242 64 G C 1.114 176.013 174.900 -0.001 0.000 0.982 64 G CA 0.442 45.528 45.100 -0.023 0.000 0.662 64 G HN 0.477 nan 8.290 nan 0.000 0.527 65 R N -1.263 119.139 120.500 -0.164 0.000 2.080 65 R HA 0.236 4.574 4.340 -0.003 0.000 0.222 65 R C 0.801 176.961 176.300 -0.232 0.000 1.107 65 R CA 0.534 56.465 56.100 -0.282 0.000 0.980 65 R CB -0.045 29.996 30.300 -0.432 0.000 0.879 65 R HN 0.365 nan 8.270 nan 0.000 0.439 66 Y N -0.410 119.873 120.300 -0.027 0.000 2.425 66 Y HA -0.012 4.536 4.550 -0.003 0.000 0.331 66 Y C 0.155 176.205 175.900 0.251 0.000 1.157 66 Y CA -0.389 57.736 58.100 0.042 0.000 1.372 66 Y CB 0.308 38.779 38.460 0.017 0.000 1.253 66 Y HN -0.008 nan 8.280 nan 0.000 0.536 67 W N 0.359 121.724 121.300 0.109 0.000 2.894 67 W HA 0.454 5.112 4.660 -0.004 0.000 0.345 67 W C -0.561 175.881 176.519 -0.129 0.000 1.152 67 W CA -1.324 55.994 57.345 -0.045 0.000 1.089 67 W CB 0.938 30.366 29.460 -0.055 0.000 1.454 67 W HN 0.173 nan 8.180 nan 0.000 0.589 68 T N 2.396 116.808 114.554 -0.238 0.000 2.817 68 T HA 0.286 4.635 4.350 -0.003 0.000 0.293 68 T C 0.131 174.729 174.700 -0.171 0.000 0.964 68 T CA -0.475 61.395 62.100 -0.383 0.000 1.085 68 T CB 0.442 68.809 68.868 -0.835 0.000 0.921 68 T HN 0.253 nan 8.240 nan 0.000 0.502 69 M N 4.133 123.746 119.600 0.021 0.000 2.239 69 M HA 0.155 4.633 4.480 -0.003 0.000 0.348 69 M C -0.396 176.117 176.300 0.356 0.000 1.239 69 M CA -0.211 55.198 55.300 0.182 0.000 1.114 69 M CB 0.469 33.139 32.600 0.118 0.000 1.641 69 M HN 0.689 nan 8.290 nan 0.000 0.453 70 W N 8.592 130.078 121.300 0.310 0.000 2.342 70 W HA 0.249 4.908 4.660 -0.002 0.000 0.310 70 W C -0.211 176.413 176.519 0.175 0.000 1.128 70 W CA -0.396 57.148 57.345 0.331 0.000 1.322 70 W CB 0.456 30.069 29.460 0.255 0.000 1.251 70 W HN 0.896 nan 8.180 nan 0.000 0.439 71 K N 1.355 121.451 120.400 -0.505 0.000 1.751 71 K HA -0.331 3.987 4.320 -0.003 0.000 0.134 71 K C -0.766 175.779 176.600 -0.090 0.000 1.167 71 K CA 1.358 57.419 56.287 -0.377 0.000 0.330 71 K CB -1.414 30.830 32.500 -0.427 0.000 0.663 71 K HN 0.410 nan 8.250 nan 0.000 0.817 72 L N 1.046 122.256 121.223 -0.021 0.000 2.359 72 L HA 0.481 4.819 4.340 -0.003 0.000 0.256 72 L C -2.451 174.431 176.870 0.020 0.000 1.026 72 L CA -1.934 52.924 54.840 0.030 0.000 0.828 72 L CB 1.671 43.767 42.059 0.062 0.000 1.406 72 L HN 0.362 nan 8.230 nan 0.000 0.413 73 P HA 0.122 nan 4.420 nan 0.000 0.267 73 P C -0.793 176.317 177.300 -0.316 0.000 1.205 73 P CA -0.154 62.824 63.100 -0.204 0.000 0.765 73 P CB 0.236 31.716 31.700 -0.366 0.000 0.828 74 M N 2.077 121.601 119.600 -0.127 0.000 2.974 74 M HA 0.307 4.785 4.480 -0.003 0.000 0.301 74 M C -1.014 175.282 176.300 -0.006 0.000 1.409 74 M CA -0.176 55.117 55.300 -0.013 0.000 1.515 74 M CB -1.044 31.594 32.600 0.062 0.000 1.163 74 M HN -0.068 nan 8.290 nan 0.000 0.520 75 F N 1.516 121.531 119.950 0.109 0.000 2.490 75 F HA 0.427 4.953 4.527 -0.003 0.000 0.336 75 F C 1.768 177.613 175.800 0.075 0.000 1.178 75 F CA 1.538 59.596 58.000 0.096 0.000 1.301 75 F CB 0.171 39.214 39.000 0.072 0.000 1.175 75 F HN 0.863 nan 8.300 nan 0.000 0.593 76 G N -0.125 108.839 108.800 0.274 0.000 2.343 76 G HA2 -0.397 3.561 3.960 -0.003 0.000 0.264 76 G HA3 -0.397 3.561 3.960 -0.003 0.000 0.264 76 G C 0.559 175.529 174.900 0.116 0.000 0.989 76 G CA 0.225 45.422 45.100 0.163 0.000 0.627 76 G HN 1.055 nan 8.290 nan 0.000 0.549 77 C N 1.606 120.975 119.300 0.115 0.000 2.679 77 C HA 0.630 5.089 4.460 -0.003 0.000 0.417 77 C C 1.820 176.851 174.990 0.070 0.000 1.302 77 C CA 1.493 60.563 59.018 0.086 0.000 1.973 77 C CB 0.527 28.317 27.740 0.084 0.000 2.715 77 C HN 1.032 nan 8.230 nan 0.000 0.628 78 T N -0.223 114.364 114.554 0.056 0.000 3.253 78 T HA 0.184 4.532 4.350 -0.003 0.000 0.299 78 T C -0.539 174.184 174.700 0.038 0.000 0.927 78 T CA -0.012 62.113 62.100 0.042 0.000 0.926 78 T CB -0.358 68.529 68.868 0.031 0.000 1.183 78 T HN 0.764 nan 8.240 nan 0.000 0.557 79 D N 1.621 122.048 120.400 0.045 0.000 2.428 79 D HA 0.674 5.312 4.640 -0.003 0.000 0.221 79 D C 1.449 177.779 176.300 0.050 0.000 1.123 79 D CA -0.119 53.907 54.000 0.043 0.000 0.869 79 D CB 1.090 41.914 40.800 0.040 0.000 1.032 79 D HN 0.173 nan 8.370 nan 0.000 0.506 80 A N 2.829 125.677 122.820 0.047 0.000 1.958 80 A HA -0.246 4.072 4.320 -0.003 0.000 0.221 80 A C 2.066 179.687 177.584 0.061 0.000 1.178 80 A CA 2.358 54.431 52.037 0.060 0.000 0.642 80 A CB -0.959 18.073 19.000 0.054 0.000 0.816 80 A HN 0.653 nan 8.150 nan 0.000 0.453 81 T N -0.580 114.003 114.554 0.048 0.000 2.788 81 T HA -0.249 4.099 4.350 -0.003 0.000 0.268 81 T C 1.998 176.725 174.700 0.044 0.000 1.044 81 T CA 1.472 63.597 62.100 0.042 0.000 1.139 81 T CB -0.490 68.397 68.868 0.031 0.000 0.867 81 T HN 0.765 nan 8.240 nan 0.000 0.454 82 Q N 1.750 121.580 119.800 0.049 0.000 2.050 82 Q HA -0.129 4.209 4.340 -0.003 0.000 0.202 82 Q C 2.525 178.564 176.000 0.064 0.000 0.980 82 Q CA 2.062 57.898 55.803 0.055 0.000 0.840 82 Q CB -0.657 28.114 28.738 0.056 0.000 0.898 82 Q HN 0.541 nan 8.270 nan 0.000 0.424 83 V N 0.063 120.020 119.914 0.072 0.000 2.490 83 V HA -0.205 3.913 4.120 -0.003 0.000 0.250 83 V C 2.301 178.432 176.094 0.060 0.000 1.061 83 V CA 1.610 63.958 62.300 0.079 0.000 1.064 83 V CB -0.646 31.230 31.823 0.089 0.000 0.670 83 V HN 0.465 nan 8.190 nan 0.000 0.461 84 L N 0.206 121.465 121.223 0.060 0.000 2.083 84 L HA -0.061 4.278 4.340 -0.003 0.000 0.209 84 L C 2.806 179.682 176.870 0.011 0.000 1.083 84 L CA 1.765 56.633 54.840 0.046 0.000 0.752 84 L CB -0.733 41.358 42.059 0.053 0.000 0.899 84 L HN 0.484 nan 8.230 nan 0.000 0.433 85 A N -0.229 122.602 122.820 0.018 0.000 1.884 85 A HA -0.287 4.031 4.320 -0.003 0.000 0.219 85 A C 2.090 179.658 177.584 -0.027 0.000 1.197 85 A CA 2.047 54.087 52.037 0.005 0.000 0.637 85 A CB -0.658 18.360 19.000 0.030 0.000 0.827 85 A HN 0.478 nan 8.150 nan 0.000 0.450 86 E N -0.249 119.952 120.200 0.001 0.000 2.070 86 E HA -0.162 4.186 4.350 -0.003 0.000 0.197 86 E C 2.244 178.696 176.600 -0.247 0.000 1.004 86 E CA 1.456 57.836 56.400 -0.034 0.000 0.805 86 E CB -0.807 28.942 29.700 0.083 0.000 0.744 86 E HN 0.421 nan 8.360 nan 0.000 0.451 87 V N 0.946 120.756 119.914 -0.175 0.000 2.282 87 V HA -0.278 3.840 4.120 -0.003 0.000 0.249 87 V C 2.451 178.353 176.094 -0.320 0.000 1.057 87 V CA 2.170 64.329 62.300 -0.236 0.000 1.032 87 V CB -1.320 30.448 31.823 -0.091 0.000 0.645 87 V HN 0.356 nan 8.190 nan 0.000 0.447 88 G N -0.170 108.506 108.800 -0.207 0.000 2.459 88 G HA2 -0.361 3.597 3.960 -0.003 0.000 0.217 88 G HA3 -0.361 3.597 3.960 -0.003 0.000 0.217 88 G C 1.472 176.217 174.900 -0.258 0.000 1.183 88 G CA 1.168 46.151 45.100 -0.195 0.000 0.776 88 G HN 0.570 nan 8.290 nan 0.000 0.552 89 E N 1.049 121.112 120.200 -0.227 0.000 2.130 89 E HA -0.073 4.275 4.350 -0.003 0.000 0.196 89 E C 2.503 178.844 176.600 -0.432 0.000 0.998 89 E CA 1.833 58.105 56.400 -0.212 0.000 0.806 89 E CB -0.543 29.118 29.700 -0.065 0.000 0.738 89 E HN 0.346 nan 8.360 nan 0.000 0.459 90 A N 0.872 123.227 122.820 -0.776 0.000 2.021 90 A HA -0.066 4.252 4.320 -0.003 0.000 0.216 90 A C 1.910 179.080 177.584 -0.690 0.000 1.163 90 A CA 1.162 52.541 52.037 -1.097 0.000 0.676 90 A CB -0.432 17.488 19.000 -1.800 0.000 0.818 90 A HN 0.358 nan 8.150 nan 0.000 0.453 91 K N 0.499 120.499 120.400 -0.666 0.000 2.211 91 K HA -0.087 4.231 4.320 -0.003 0.000 0.203 91 K C 0.901 177.253 176.600 -0.413 0.000 1.050 91 K CA 0.803 56.651 56.287 -0.732 0.000 0.945 91 K CB -0.342 31.502 32.500 -1.093 0.000 0.732 91 K HN 0.317 nan 8.250 nan 0.000 0.451 92 K N 1.101 121.291 120.400 -0.351 0.000 2.339 92 K HA 0.148 4.466 4.320 -0.003 0.000 0.286 92 K C 0.228 176.655 176.600 -0.288 0.000 1.050 92 K CA 0.945 57.086 56.287 -0.242 0.000 0.956 92 K CB 0.881 33.271 32.500 -0.183 0.000 0.990 92 K HN 0.259 nan 8.250 nan 0.000 0.475 93 A N 4.432 127.071 122.820 -0.302 0.000 1.871 93 A HA -0.224 4.094 4.320 -0.003 0.000 0.212 93 A C -0.614 176.514 177.584 -0.760 0.000 0.611 93 A CA 0.625 52.346 52.037 -0.527 0.000 1.256 93 A CB -1.761 16.953 19.000 -0.478 0.000 1.392 93 A HN 0.701 nan 8.150 nan 0.000 0.705 94 Y N -0.193 119.962 120.300 -0.241 0.000 2.562 94 Y HA 0.453 5.001 4.550 -0.003 0.000 0.363 94 Y C -2.108 173.691 175.900 -0.168 0.000 0.991 94 Y CA -1.338 56.657 58.100 -0.176 0.000 1.121 94 Y CB 0.795 39.129 38.460 -0.209 0.000 1.159 94 Y HN 0.226 nan 8.280 nan 0.000 0.651 95 P HA -0.167 nan 4.420 nan 0.000 0.220 95 P C 0.718 178.103 177.300 0.141 0.000 1.148 95 P CA 1.428 64.542 63.100 0.023 0.000 0.803 95 P CB 0.341 32.037 31.700 -0.007 0.000 0.782 96 Q N -1.407 118.450 119.800 0.095 0.000 2.280 96 Q HA 0.380 4.718 4.340 -0.003 0.000 0.201 96 Q C 0.570 176.579 176.000 0.014 0.000 0.890 96 Q CA -0.300 55.520 55.803 0.029 0.000 0.947 96 Q CB -0.779 27.977 28.738 0.030 0.000 1.081 96 Q HN 0.035 nan 8.270 nan 0.000 0.502 97 A N 0.183 123.087 122.820 0.139 0.000 2.271 97 A HA 0.524 4.842 4.320 -0.003 0.000 0.288 97 A C -0.818 176.858 177.584 0.152 0.000 1.094 97 A CA -0.534 51.600 52.037 0.161 0.000 0.828 97 A CB 0.533 19.660 19.000 0.212 0.000 1.091 97 A HN 0.418 nan 8.150 nan 0.000 0.493 98 W N 0.719 121.976 121.300 -0.072 0.000 2.469 98 W HA 0.589 5.248 4.660 -0.002 0.000 0.320 98 W C -0.872 175.692 176.519 0.076 0.000 1.086 98 W CA -0.122 57.198 57.345 -0.043 0.000 1.211 98 W CB 1.542 30.945 29.460 -0.096 0.000 1.298 98 W HN 0.419 nan 8.180 nan 0.000 0.525 99 I N 3.464 124.333 120.570 0.499 0.000 2.730 99 I HA 0.524 4.692 4.170 -0.003 0.000 0.298 99 I C 0.039 176.405 176.117 0.415 0.000 1.089 99 I CA -1.076 60.459 61.300 0.392 0.000 1.041 99 I CB 2.663 40.764 38.000 0.169 0.000 1.235 99 I HN 0.247 nan 8.210 nan 0.000 0.423 100 R N 5.704 126.427 120.500 0.371 0.000 2.836 100 R HA 0.706 5.045 4.340 -0.003 0.000 0.269 100 R C -2.197 174.092 176.300 -0.018 0.000 1.010 100 R CA -0.622 55.578 56.100 0.166 0.000 0.930 100 R CB 2.418 32.836 30.300 0.197 0.000 1.218 100 R HN 0.657 nan 8.270 nan 0.000 0.473 101 I N 4.359 124.738 120.570 -0.318 0.000 2.498 101 I HA 0.425 4.593 4.170 -0.003 0.000 0.290 101 I C 0.039 175.797 176.117 -0.599 0.000 1.032 101 I CA -1.061 59.963 61.300 -0.460 0.000 1.073 101 I CB 2.023 39.629 38.000 -0.656 0.000 1.251 101 I HN 0.583 nan 8.210 nan 0.000 0.426 102 I N 1.838 122.168 120.570 -0.400 0.000 3.002 102 I HA 0.908 5.076 4.170 -0.003 0.000 0.310 102 I C -0.451 175.408 176.117 -0.431 0.000 1.087 102 I CA -0.806 60.237 61.300 -0.429 0.000 1.017 102 I CB 2.436 40.151 38.000 -0.475 0.000 1.226 102 I HN 0.559 nan 8.210 nan 0.000 0.443 103 G N 3.110 111.656 108.800 -0.424 0.000 2.644 103 G HA2 0.621 4.580 3.960 -0.003 0.000 0.300 103 G HA3 0.621 4.580 3.960 -0.003 0.000 0.300 103 G C -1.398 173.218 174.900 -0.474 0.000 1.395 103 G CA -0.321 44.599 45.100 -0.298 0.000 0.964 103 G HN 0.390 nan 8.290 nan 0.000 0.511 104 F N 1.786 121.714 119.950 -0.037 0.000 2.438 104 F HA 0.240 4.766 4.527 -0.003 0.000 0.356 104 F C 0.643 176.421 175.800 -0.037 0.000 1.099 104 F CA -1.328 56.631 58.000 -0.067 0.000 1.185 104 F CB 1.688 40.685 39.000 -0.005 0.000 1.115 104 F HN 0.348 nan 8.300 nan 0.000 0.526 105 D N 3.297 123.717 120.400 0.033 0.000 2.494 105 D HA 0.013 4.651 4.640 -0.003 0.000 0.217 105 D C 1.062 177.461 176.300 0.164 0.000 1.153 105 D CA -0.274 53.783 54.000 0.095 0.000 0.954 105 D CB -0.254 40.518 40.800 -0.046 0.000 1.034 105 D HN 0.592 nan 8.370 nan 0.000 0.518 106 N N 1.764 120.587 118.700 0.206 0.000 2.417 106 N HA -0.211 4.527 4.740 -0.003 0.000 0.187 106 N C 1.149 176.717 175.510 0.096 0.000 1.027 106 N CA 1.085 54.219 53.050 0.140 0.000 0.891 106 N CB -0.031 38.553 38.487 0.163 0.000 0.956 106 N HN 0.207 nan 8.380 nan 0.000 0.442 107 V N -0.543 119.432 119.914 0.103 0.000 2.788 107 V HA 0.056 4.175 4.120 -0.003 0.000 0.251 107 V C 2.228 178.356 176.094 0.056 0.000 1.068 107 V CA 1.235 63.580 62.300 0.075 0.000 1.090 107 V CB -0.457 31.416 31.823 0.084 0.000 0.710 107 V HN 0.322 nan 8.190 nan 0.000 0.467 108 R N -0.957 119.577 120.500 0.057 0.000 2.282 108 R HA 0.208 4.546 4.340 -0.003 0.000 0.195 108 R C 0.380 176.695 176.300 0.026 0.000 0.909 108 R CA -0.058 56.064 56.100 0.036 0.000 1.039 108 R CB 0.260 30.576 30.300 0.026 0.000 1.015 108 R HN 0.407 nan 8.270 nan 0.000 0.513 109 Q N 0.501 120.324 119.800 0.038 0.000 2.463 109 Q HA -0.133 4.205 4.340 -0.003 0.000 0.299 109 Q C -0.881 175.140 176.000 0.034 0.000 1.353 109 Q CA 0.805 56.629 55.803 0.035 0.000 0.828 109 Q CB -1.376 27.371 28.738 0.016 0.000 1.157 109 Q HN 0.264 nan 8.270 nan 0.000 0.436 110 V N -2.702 117.223 119.914 0.018 0.000 2.914 110 V HA 0.501 4.619 4.120 -0.003 0.000 0.314 110 V C -0.267 175.803 176.094 -0.040 0.000 1.084 110 V CA -0.926 61.364 62.300 -0.017 0.000 0.963 110 V CB 2.213 33.997 31.823 -0.066 0.000 1.025 110 V HN 0.245 nan 8.190 nan 0.000 0.432 111 Q N 2.216 121.982 119.800 -0.057 0.000 2.344 111 Q HA 0.276 4.614 4.340 -0.003 0.000 0.253 111 Q C 0.477 176.287 176.000 -0.317 0.000 1.050 111 Q CA -0.295 55.399 55.803 -0.181 0.000 0.912 111 Q CB 1.147 29.773 28.738 -0.187 0.000 1.258 111 Q HN 0.931 nan 8.270 nan 0.000 0.443 112 C N 3.343 122.303 119.300 -0.567 0.000 2.500 112 C HA 0.199 4.657 4.460 -0.003 0.000 0.273 112 C C 0.882 175.509 174.990 -0.605 0.000 1.428 112 C CA 0.179 58.685 59.018 -0.854 0.000 1.766 112 C CB -0.811 25.747 27.740 -1.969 0.000 1.817 112 C HN 0.755 nan 8.230 nan 0.000 0.543 113 I N -1.389 118.966 120.570 -0.357 0.000 2.947 113 I HA 0.510 4.678 4.170 -0.003 0.000 0.301 113 I C -1.296 174.764 176.117 -0.095 0.000 1.453 113 I CA 0.145 61.408 61.300 -0.062 0.000 0.984 113 I CB 1.876 40.021 38.000 0.242 0.000 1.333 113 I HN -0.096 nan 8.210 nan 0.000 0.475 114 S N 4.604 120.319 115.700 0.026 0.000 2.579 114 S HA 0.751 5.219 4.470 -0.003 0.000 0.290 114 S C -1.888 172.741 174.600 0.049 0.000 1.123 114 S CA -0.506 57.599 58.200 -0.158 0.000 0.894 114 S CB 0.820 63.910 63.200 -0.182 0.000 1.095 114 S HN 0.909 nan 8.310 nan 0.000 0.450 115 F N 2.121 122.084 119.950 0.023 0.000 2.650 115 F HA 0.596 5.121 4.527 -0.003 0.000 0.310 115 F C -1.048 174.798 175.800 0.076 0.000 1.112 115 F CA -1.227 56.806 58.000 0.056 0.000 0.986 115 F CB 0.660 39.698 39.000 0.064 0.000 1.285 115 F HN 0.551 nan 8.300 nan 0.000 0.440 116 I N 3.066 123.792 120.570 0.260 0.000 2.471 116 I HA 0.445 4.613 4.170 -0.003 0.000 0.286 116 I C 0.905 177.176 176.117 0.257 0.000 1.079 116 I CA 0.021 61.439 61.300 0.197 0.000 1.398 116 I CB 1.631 39.715 38.000 0.139 0.000 1.403 116 I HN 0.973 nan 8.210 nan 0.000 0.530 117 A N 7.246 130.202 122.820 0.228 0.000 2.147 117 A HA 0.040 4.358 4.320 -0.003 0.000 0.211 117 A C 0.081 177.819 177.584 0.257 0.000 1.160 117 A CA 0.508 52.695 52.037 0.250 0.000 0.781 117 A CB 0.041 19.150 19.000 0.181 0.000 0.842 117 A HN 0.759 nan 8.150 nan 0.000 0.475 118 Y N -0.067 120.263 120.300 0.050 0.000 2.264 118 Y HA 0.363 4.911 4.550 -0.004 0.000 0.315 118 Y C -1.253 174.602 175.900 -0.075 0.000 1.262 118 Y CA -1.175 56.912 58.100 -0.021 0.000 1.176 118 Y CB 0.463 38.899 38.460 -0.040 0.000 1.283 118 Y HN 0.102 nan 8.280 nan 0.000 0.405 119 K N 7.284 127.301 120.400 -0.639 0.000 2.095 119 K HA 0.600 4.918 4.320 -0.003 0.000 0.252 119 K C -2.763 173.159 176.600 -1.131 0.000 0.977 119 K CA -1.888 53.944 56.287 -0.759 0.000 0.900 119 K CB 1.378 33.580 32.500 -0.497 0.000 1.060 119 K HN 0.321 nan 8.250 nan 0.000 0.449 120 P HA 0.061 nan 4.420 nan 0.000 0.282 120 P C -0.726 176.328 177.300 -0.410 0.000 1.287 120 P CA -0.478 62.214 63.100 -0.680 0.000 0.792 120 P CB 0.462 31.781 31.700 -0.636 0.000 1.163 121 E N -0.332 119.722 120.200 -0.244 0.000 2.585 121 E HA 0.162 4.510 4.350 -0.003 0.000 0.252 121 E C 0.671 177.198 176.600 -0.122 0.000 0.981 121 E CA 1.038 57.348 56.400 -0.149 0.000 0.943 121 E CB -0.658 28.984 29.700 -0.097 0.000 0.923 121 E HN 0.807 nan 8.360 nan 0.000 0.486 122 G N 3.430 112.133 108.800 -0.162 0.000 2.291 122 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.271 122 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.271 122 G C -0.833 173.749 174.900 -0.531 0.000 1.099 122 G CA 0.091 45.026 45.100 -0.275 0.000 0.919 122 G HN 0.495 nan 8.290 nan 0.000 0.496 123 Y N 0.000 120.286 120.300 -0.024 0.000 2.660 123 Y HA 0.000 4.548 4.550 -0.003 0.000 0.201 123 Y CA 0.000 58.168 58.100 0.113 0.000 1.940 123 Y CB 0.000 38.586 38.460 0.210 0.000 1.050 123 Y HN 0.000 nan 8.280 nan 0.000 0.758