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 1yo7_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTKQEKTALN MARFIRSQTL TLLEKLNELD ADEQADICES LHDHADELYR DATA SEQUENCE SCLASFKKNG QIDEQADICE SLHDHADELY RSCLARFGGS KQEKTALNMA DATA SEQUENCE RFIRSQTLTL LEKLNELAKG 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 0.000 176.251 176.300 -0.082 0.000 1.140 1 M CA 0.000 55.271 55.300 -0.048 0.000 0.988 1 M CB 0.000 32.574 32.600 -0.043 0.000 1.302 2 T N -1.094 113.382 114.554 -0.129 0.000 2.813 2 T HA 0.306 4.781 4.350 0.209 0.000 0.297 2 T C 0.775 175.391 174.700 -0.139 0.000 1.036 2 T CA 0.090 62.117 62.100 -0.123 0.000 1.044 2 T CB 1.304 70.094 68.868 -0.131 0.000 0.993 2 T HN 0.950 nan 8.240 nan 0.000 0.535 3 K N 0.733 121.073 120.400 -0.100 0.000 2.113 3 K HA -0.173 4.272 4.320 0.209 0.000 0.208 3 K C 2.364 178.899 176.600 -0.109 0.000 1.047 3 K CA 1.852 58.089 56.287 -0.084 0.000 0.928 3 K CB -0.497 31.968 32.500 -0.059 0.000 0.716 3 K HN 0.785 nan 8.250 nan 0.000 0.446 4 Q N -0.301 119.417 119.800 -0.136 0.000 2.230 4 Q HA -0.082 4.383 4.340 0.209 0.000 0.202 4 Q C 1.713 177.560 176.000 -0.255 0.000 0.963 4 Q CA 1.396 57.109 55.803 -0.150 0.000 0.866 4 Q CB 0.079 28.741 28.738 -0.127 0.000 0.931 4 Q HN 0.482 nan 8.270 nan 0.000 0.452 5 E N 0.838 120.775 120.200 -0.438 0.000 2.216 5 E HA -0.114 4.361 4.350 0.209 0.000 0.192 5 E C 1.734 178.025 176.600 -0.516 0.000 0.988 5 E CA 0.517 56.333 56.400 -0.974 0.000 0.834 5 E CB 0.081 28.925 29.700 -1.426 0.000 0.772 5 E HN 0.160 nan 8.360 nan 0.000 0.479 6 K N 0.780 121.042 120.400 -0.231 0.000 2.103 6 K HA -0.091 4.354 4.320 0.209 0.000 0.204 6 K C 1.975 178.582 176.600 0.011 0.000 1.052 6 K CA 1.346 57.605 56.287 -0.047 0.000 0.945 6 K CB 0.081 32.559 32.500 -0.036 0.000 0.722 6 K HN -0.026 nan 8.250 nan 0.000 0.443 7 T N 0.945 115.484 114.554 -0.025 0.000 2.674 7 T HA -0.152 4.323 4.350 0.209 0.000 0.265 7 T C 1.860 176.593 174.700 0.055 0.000 1.039 7 T CA 1.493 63.597 62.100 0.006 0.000 1.150 7 T CB -0.390 68.467 68.868 -0.019 0.000 0.864 7 T HN 0.419 nan 8.240 nan 0.000 0.427 8 A N 1.147 124.004 122.820 0.061 0.000 1.873 8 A HA -0.108 4.337 4.320 0.209 0.000 0.218 8 A C 2.273 179.999 177.584 0.236 0.000 1.193 8 A CA 1.630 53.763 52.037 0.160 0.000 0.629 8 A CB -1.019 18.128 19.000 0.246 0.000 0.826 8 A HN 0.390 nan 8.150 nan 0.000 0.447 9 L N 0.277 121.683 121.223 0.305 0.000 2.017 9 L HA -0.194 4.271 4.340 0.209 0.000 0.208 9 L C 2.084 179.112 176.870 0.264 0.000 1.073 9 L CA 2.167 57.166 54.840 0.266 0.000 0.745 9 L CB -0.742 41.468 42.059 0.252 0.000 0.894 9 L HN 0.367 nan 8.230 nan 0.000 0.432 10 N N -0.747 118.075 118.700 0.203 0.000 2.061 10 N HA -0.242 4.623 4.740 0.209 0.000 0.193 10 N C 1.858 177.500 175.510 0.220 0.000 1.030 10 N CA 1.970 55.136 53.050 0.192 0.000 0.856 10 N CB -0.332 38.224 38.487 0.114 0.000 1.023 10 N HN 0.396 nan 8.380 nan 0.000 0.424 11 M N 0.424 120.133 119.600 0.182 0.000 2.065 11 M HA -0.145 4.460 4.480 0.209 0.000 0.259 11 M C 2.274 178.721 176.300 0.245 0.000 1.069 11 M CA 1.706 57.124 55.300 0.196 0.000 1.110 11 M CB -0.393 32.281 32.600 0.124 0.000 1.328 11 M HN 0.173 nan 8.290 nan 0.000 0.405 12 A N 0.295 123.249 122.820 0.225 0.000 1.892 12 A HA -0.259 4.186 4.320 0.209 0.000 0.218 12 A C 2.137 179.860 177.584 0.231 0.000 1.188 12 A CA 2.259 54.430 52.037 0.224 0.000 0.631 12 A CB -0.944 18.204 19.000 0.247 0.000 0.822 12 A HN 0.506 nan 8.150 nan 0.000 0.447 13 R N -1.626 119.057 120.500 0.305 0.000 2.094 13 R HA -0.205 4.260 4.340 0.209 0.000 0.239 13 R C 2.048 178.403 176.300 0.092 0.000 1.137 13 R CA 2.123 58.280 56.100 0.095 0.000 0.943 13 R CB -0.544 29.866 30.300 0.184 0.000 0.850 13 R HN 0.540 nan 8.270 nan 0.000 0.433 14 F N 1.127 121.109 119.950 0.055 0.000 2.161 14 F HA -0.163 4.487 4.527 0.205 0.000 0.300 14 F C 1.912 177.740 175.800 0.048 0.000 1.089 14 F CA 1.523 59.556 58.000 0.054 0.000 1.282 14 F CB -0.047 38.996 39.000 0.072 0.000 1.010 14 F HN 0.020 nan 8.300 nan 0.000 0.485 15 I N 0.057 120.636 120.570 0.015 0.000 2.286 15 I HA -0.280 4.015 4.170 0.209 0.000 0.248 15 I C 2.449 178.520 176.117 -0.077 0.000 1.115 15 I CA 1.168 62.429 61.300 -0.066 0.000 1.392 15 I CB -0.545 37.482 38.000 0.045 0.000 1.065 15 I HN 0.122 nan 8.210 nan 0.000 0.418 16 R N 0.220 120.694 120.500 -0.044 0.000 2.080 16 R HA -0.175 4.291 4.340 0.209 0.000 0.236 16 R C 2.597 178.910 176.300 0.020 0.000 1.137 16 R CA 1.885 57.986 56.100 0.003 0.000 0.943 16 R CB -0.582 29.670 30.300 -0.080 0.000 0.846 16 R HN 0.236 nan 8.270 nan 0.000 0.431 17 S N 0.180 115.822 115.700 -0.096 0.000 2.356 17 S HA -0.161 4.434 4.470 0.209 0.000 0.223 17 S C 2.010 176.502 174.600 -0.180 0.000 1.032 17 S CA 1.097 59.223 58.200 -0.123 0.000 1.005 17 S CB -0.032 63.084 63.200 -0.139 0.000 0.867 17 S HN 0.219 nan 8.310 nan 0.000 0.449 18 Q N 0.655 120.255 119.800 -0.333 0.000 2.096 18 Q HA -0.101 4.364 4.340 0.209 0.000 0.204 18 Q C 2.464 178.391 176.000 -0.121 0.000 0.982 18 Q CA 2.131 57.752 55.803 -0.303 0.000 0.850 18 Q CB -1.306 27.133 28.738 -0.498 0.000 0.901 18 Q HN 0.879 nan 8.270 nan 0.000 0.422 19 T N -0.985 113.529 114.554 -0.068 0.000 2.881 19 T HA -0.129 4.346 4.350 0.209 0.000 0.270 19 T C 1.862 176.525 174.700 -0.062 0.000 1.068 19 T CA 0.783 62.879 62.100 -0.006 0.000 1.131 19 T CB -0.254 68.671 68.868 0.096 0.000 0.871 19 T HN 0.043 nan 8.240 nan 0.000 0.479 20 L N 1.633 122.786 121.223 -0.117 0.000 2.056 20 L HA 0.031 4.496 4.340 0.209 0.000 0.207 20 L C 2.739 179.547 176.870 -0.104 0.000 1.078 20 L CA 1.679 56.408 54.840 -0.185 0.000 0.749 20 L CB -1.197 40.749 42.059 -0.188 0.000 0.901 20 L HN 0.287 nan 8.230 nan 0.000 0.433 21 T N -0.554 113.956 114.554 -0.075 0.000 2.701 21 T HA -0.197 4.278 4.350 0.209 0.000 0.263 21 T C 1.801 176.491 174.700 -0.016 0.000 1.040 21 T CA 1.523 63.598 62.100 -0.041 0.000 1.147 21 T CB -0.507 68.344 68.868 -0.028 0.000 0.865 21 T HN 0.231 nan 8.240 nan 0.000 0.426 22 L N 0.983 122.206 121.223 0.001 0.000 2.081 22 L HA -0.015 4.450 4.340 0.209 0.000 0.212 22 L C 2.179 179.062 176.870 0.021 0.000 1.080 22 L CA 1.421 56.280 54.840 0.032 0.000 0.754 22 L CB -0.849 41.242 42.059 0.053 0.000 0.893 22 L HN 0.193 nan 8.230 nan 0.000 0.433 23 L N -0.600 120.616 121.223 -0.011 0.000 2.017 23 L HA -0.240 4.225 4.340 0.209 0.000 0.208 23 L C 2.463 179.321 176.870 -0.020 0.000 1.073 23 L CA 1.771 56.597 54.840 -0.023 0.000 0.745 23 L CB -0.369 41.645 42.059 -0.075 0.000 0.894 23 L HN 0.282 nan 8.230 nan 0.000 0.432 24 E N -0.158 120.024 120.200 -0.030 0.000 2.049 24 E HA -0.264 4.212 4.350 0.209 0.000 0.198 24 E C 2.114 178.706 176.600 -0.013 0.000 1.007 24 E CA 1.764 58.149 56.400 -0.025 0.000 0.809 24 E CB -0.077 29.607 29.700 -0.028 0.000 0.749 24 E HN 0.393 nan 8.360 nan 0.000 0.450 25 K N -0.244 120.154 120.400 -0.003 0.000 2.283 25 K HA -0.084 4.361 4.320 0.209 0.000 0.202 25 K C 1.697 178.298 176.600 0.001 0.000 1.048 25 K CA 0.379 56.665 56.287 -0.001 0.000 0.948 25 K CB 0.007 32.514 32.500 0.011 0.000 0.742 25 K HN 0.072 nan 8.250 nan 0.000 0.458 26 L N 1.391 122.627 121.223 0.021 0.000 2.395 26 L HA -0.045 4.420 4.340 0.209 0.000 0.218 26 L C 1.046 177.925 176.870 0.016 0.000 1.130 26 L CA 1.348 56.215 54.840 0.044 0.000 0.826 26 L CB -0.197 41.904 42.059 0.070 0.000 0.941 26 L HN 0.127 nan 8.230 nan 0.000 0.451 27 N N -1.135 117.564 118.700 -0.002 0.000 2.415 27 N HA -0.012 4.854 4.740 0.209 0.000 0.174 27 N C 1.451 176.947 175.510 -0.022 0.000 1.048 27 N CA 0.378 53.422 53.050 -0.010 0.000 0.895 27 N CB 0.135 38.615 38.487 -0.011 0.000 1.036 27 N HN 0.369 nan 8.380 nan 0.000 0.449 28 E N 0.507 120.690 120.200 -0.028 0.000 2.268 28 E HA -0.007 4.468 4.350 0.209 0.000 0.195 28 E C 1.178 177.745 176.600 -0.054 0.000 0.995 28 E CA 0.583 56.961 56.400 -0.036 0.000 0.836 28 E CB 0.094 29.773 29.700 -0.035 0.000 0.763 28 E HN 0.321 nan 8.360 nan 0.000 0.491 29 L N 0.418 121.597 121.223 -0.073 0.000 2.554 29 L HA 0.016 4.481 4.340 0.209 0.000 0.225 29 L C -0.308 176.510 176.870 -0.086 0.000 1.104 29 L CA -0.099 54.671 54.840 -0.117 0.000 0.866 29 L CB 0.226 42.153 42.059 -0.219 0.000 1.047 29 L HN -0.028 nan 8.230 nan 0.000 0.468 30 D N 0.993 121.365 120.400 -0.046 0.000 2.746 30 D HA -0.167 4.598 4.640 0.209 0.000 0.241 30 D C 0.258 176.555 176.300 -0.006 0.000 1.140 30 D CA 0.964 54.951 54.000 -0.023 0.000 0.707 30 D CB -0.693 40.092 40.800 -0.025 0.000 1.034 30 D HN 0.322 nan 8.370 nan 0.000 0.423 31 A N 0.782 123.615 122.820 0.022 0.000 3.079 31 A HA 0.366 4.811 4.320 0.209 0.000 0.315 31 A C 1.186 178.814 177.584 0.074 0.000 1.334 31 A CA -0.548 51.541 52.037 0.087 0.000 1.048 31 A CB 0.435 19.560 19.000 0.210 0.000 1.156 31 A HN -0.043 nan 8.150 nan 0.000 0.523 32 D N 0.560 120.985 120.400 0.040 0.000 2.172 32 D HA -0.220 4.545 4.640 0.209 0.000 0.196 32 D C 1.590 177.903 176.300 0.022 0.000 0.999 32 D CA 1.905 55.920 54.000 0.025 0.000 0.856 32 D CB 0.119 40.928 40.800 0.014 0.000 0.934 32 D HN 0.765 nan 8.370 nan 0.000 0.453 33 E N -0.402 119.814 120.200 0.025 0.000 2.051 33 E HA -0.203 4.272 4.350 0.209 0.000 0.192 33 E C 1.998 178.597 176.600 -0.001 0.000 0.991 33 E CA 0.974 57.377 56.400 0.005 0.000 0.799 33 E CB 0.146 29.844 29.700 -0.002 0.000 0.748 33 E HN 0.165 nan 8.360 nan 0.000 0.449 34 Q N -0.109 119.707 119.800 0.026 0.000 2.083 34 Q HA -0.019 4.446 4.340 0.209 0.000 0.198 34 Q C 1.935 177.951 176.000 0.027 0.000 0.969 34 Q CA 1.351 57.166 55.803 0.019 0.000 0.838 34 Q CB -0.347 28.430 28.738 0.066 0.000 0.900 34 Q HN 0.291 nan 8.270 nan 0.000 0.436 35 A N 1.133 123.978 122.820 0.042 0.000 1.927 35 A HA -0.290 4.155 4.320 0.209 0.000 0.220 35 A C 1.822 179.414 177.584 0.013 0.000 1.185 35 A CA 2.068 54.121 52.037 0.028 0.000 0.639 35 A CB -0.676 18.338 19.000 0.023 0.000 0.820 35 A HN 0.309 nan 8.150 nan 0.000 0.451 36 D N -0.352 120.051 120.400 0.005 0.000 2.103 36 D HA -0.056 4.709 4.640 0.209 0.000 0.199 36 D C 1.925 178.215 176.300 -0.016 0.000 0.978 36 D CA 1.180 55.179 54.000 -0.003 0.000 0.829 36 D CB -0.223 40.571 40.800 -0.009 0.000 0.981 36 D HN 0.512 nan 8.370 nan 0.000 0.464 37 I N 0.623 121.169 120.570 -0.039 0.000 2.423 37 I HA -0.267 4.028 4.170 0.209 0.000 0.254 37 I C 2.712 178.805 176.117 -0.040 0.000 1.151 37 I CA 0.380 61.632 61.300 -0.081 0.000 1.421 37 I CB -0.147 37.790 38.000 -0.105 0.000 1.079 37 I HN 0.131 nan 8.210 nan 0.000 0.431 38 C N 0.887 120.186 119.300 -0.002 0.000 2.466 38 C HA -0.086 4.499 4.460 0.209 0.000 0.278 38 C C 2.813 177.841 174.990 0.064 0.000 1.288 38 C CA 0.728 59.764 59.018 0.029 0.000 1.722 38 C CB -0.763 26.993 27.740 0.027 0.000 2.017 38 C HN 0.427 nan 8.230 nan 0.000 0.488 39 E N 0.452 120.685 120.200 0.054 0.000 2.085 39 E HA -0.175 4.300 4.350 0.209 0.000 0.194 39 E C 2.380 179.060 176.600 0.134 0.000 0.994 39 E CA 1.560 58.015 56.400 0.092 0.000 0.801 39 E CB -0.789 28.946 29.700 0.059 0.000 0.743 39 E HN 0.687 nan 8.360 nan 0.000 0.453 40 S N 0.567 116.321 115.700 0.090 0.000 2.368 40 S HA -0.145 4.450 4.470 0.209 0.000 0.225 40 S C 1.967 176.648 174.600 0.135 0.000 1.030 40 S CA 0.909 59.174 58.200 0.108 0.000 0.999 40 S CB -0.149 63.073 63.200 0.038 0.000 0.844 40 S HN 0.178 nan 8.310 nan 0.000 0.459 41 L N 1.213 122.516 121.223 0.133 0.000 2.131 41 L HA 0.007 4.472 4.340 0.209 0.000 0.210 41 L C 2.124 179.076 176.870 0.136 0.000 1.092 41 L CA 2.440 57.354 54.840 0.123 0.000 0.759 41 L CB -0.945 41.173 42.059 0.099 0.000 0.903 41 L HN 0.565 nan 8.230 nan 0.000 0.435 42 H N -0.934 118.169 119.070 0.056 0.000 2.343 42 H HA -0.073 4.606 4.556 0.206 0.000 0.303 42 H C 1.646 177.015 175.328 0.068 0.000 1.068 42 H CA 1.841 57.914 56.048 0.042 0.000 1.359 42 H CB -0.092 29.681 29.762 0.020 0.000 1.402 42 H HN 0.300 nan 8.280 nan 0.000 0.515 43 D N -0.890 119.525 120.400 0.025 0.000 2.351 43 D HA -0.096 4.669 4.640 0.209 0.000 0.216 43 D C 1.436 177.760 176.300 0.041 0.000 0.968 43 D CA 0.875 54.867 54.000 -0.012 0.000 0.899 43 D CB -0.109 40.750 40.800 0.098 0.000 0.907 43 D HN 0.529 nan 8.370 nan 0.000 0.514 44 H N -0.329 118.689 119.070 -0.087 0.000 2.399 44 H HA 0.292 4.977 4.556 0.215 0.000 0.300 44 H C 1.932 177.202 175.328 -0.096 0.000 1.048 44 H CA 1.195 57.181 56.048 -0.102 0.000 1.370 44 H CB -0.112 29.560 29.762 -0.150 0.000 1.428 44 H HN 0.065 nan 8.280 nan 0.000 0.534 45 A N 0.274 123.114 122.820 0.033 0.000 2.066 45 A HA -0.118 4.327 4.320 0.209 0.000 0.218 45 A C 1.699 179.250 177.584 -0.055 0.000 1.157 45 A CA 1.541 53.576 52.037 -0.003 0.000 0.670 45 A CB -0.132 18.871 19.000 0.006 0.000 0.804 45 A HN 0.295 nan 8.150 nan 0.000 0.453 46 D N 0.138 120.442 120.400 -0.159 0.000 2.183 46 D HA -0.121 4.644 4.640 0.209 0.000 0.203 46 D C 2.021 178.291 176.300 -0.050 0.000 0.969 46 D CA 1.489 55.389 54.000 -0.167 0.000 0.842 46 D CB -0.060 40.576 40.800 -0.274 0.000 0.957 46 D HN 0.837 nan 8.370 nan 0.000 0.484 47 E N -0.083 120.078 120.200 -0.065 0.000 2.400 47 E HA -0.044 4.431 4.350 0.209 0.000 0.195 47 E C 2.082 178.646 176.600 -0.059 0.000 1.012 47 E CA -0.057 56.306 56.400 -0.062 0.000 0.875 47 E CB -0.238 29.397 29.700 -0.109 0.000 0.859 47 E HN 0.124 nan 8.360 nan 0.000 0.498 48 L N 0.788 121.986 121.223 -0.043 0.000 2.056 48 L HA -0.108 4.357 4.340 0.209 0.000 0.207 48 L C 2.326 179.179 176.870 -0.029 0.000 1.078 48 L CA 1.603 56.416 54.840 -0.044 0.000 0.749 48 L CB -0.762 41.291 42.059 -0.010 0.000 0.901 48 L HN 0.170 nan 8.230 nan 0.000 0.433 49 Y N 0.189 120.437 120.300 -0.087 0.000 2.200 49 Y HA -0.198 4.476 4.550 0.207 0.000 0.290 49 Y C 2.638 178.477 175.900 -0.101 0.000 1.137 49 Y CA 1.740 59.794 58.100 -0.077 0.000 1.163 49 Y CB -0.097 38.338 38.460 -0.042 0.000 0.988 49 Y HN 0.113 nan 8.280 nan 0.000 0.518 50 R N -0.670 119.868 120.500 0.065 0.000 2.073 50 R HA -0.165 4.301 4.340 0.209 0.000 0.234 50 R C 2.697 178.897 176.300 -0.167 0.000 1.134 50 R CA 1.466 57.547 56.100 -0.032 0.000 0.952 50 R CB -0.703 29.612 30.300 0.025 0.000 0.850 50 R HN 0.252 nan 8.270 nan 0.000 0.433 51 S N -0.054 115.550 115.700 -0.159 0.000 2.382 51 S HA -0.157 4.439 4.470 0.209 0.000 0.228 51 S C 2.027 176.441 174.600 -0.311 0.000 1.027 51 S CA 1.114 59.200 58.200 -0.191 0.000 0.991 51 S CB -0.201 62.906 63.200 -0.155 0.000 0.823 51 S HN 0.453 nan 8.310 nan 0.000 0.469 52 C N 0.792 119.837 119.300 -0.425 0.000 2.476 52 C HA 0.132 4.717 4.460 0.209 0.000 0.278 52 C C 2.502 177.004 174.990 -0.814 0.000 1.274 52 C CA 0.355 58.915 59.018 -0.762 0.000 1.713 52 C CB -1.460 25.830 27.740 -0.750 0.000 2.039 52 C HN 0.607 nan 8.230 nan 0.000 0.484 53 L N 1.093 121.955 121.223 -0.602 0.000 1.971 53 L HA -0.246 4.219 4.340 0.209 0.000 0.215 53 L C 2.822 179.545 176.870 -0.245 0.000 1.072 53 L CA 2.088 56.682 54.840 -0.410 0.000 0.758 53 L CB -0.719 41.104 42.059 -0.394 0.000 0.889 53 L HN 0.369 nan 8.230 nan 0.000 0.433 54 A N -1.453 121.239 122.820 -0.214 0.000 1.986 54 A HA -0.274 4.171 4.320 0.209 0.000 0.220 54 A C 2.427 179.942 177.584 -0.116 0.000 1.171 54 A CA 2.245 54.203 52.037 -0.131 0.000 0.640 54 A CB -0.664 18.268 19.000 -0.114 0.000 0.811 54 A HN 0.559 nan 8.150 nan 0.000 0.451 55 S N -1.235 114.349 115.700 -0.194 0.000 2.317 55 S HA -0.025 4.570 4.470 0.209 0.000 0.212 55 S C 1.790 176.424 174.600 0.056 0.000 1.030 55 S CA 1.023 59.153 58.200 -0.116 0.000 0.970 55 S CB -0.637 62.426 63.200 -0.228 0.000 0.928 55 S HN 0.572 nan 8.310 nan 0.000 0.451 56 F N 1.250 121.160 119.950 -0.067 0.000 2.154 56 F HA -0.146 4.505 4.527 0.207 0.000 0.301 56 F C 2.589 178.360 175.800 -0.048 0.000 1.087 56 F CA 1.058 59.024 58.000 -0.057 0.000 1.274 56 F CB -0.209 38.750 39.000 -0.069 0.000 1.009 56 F HN 0.243 nan 8.300 nan 0.000 0.485 57 K N 0.930 121.407 120.400 0.129 0.000 2.057 57 K HA -0.112 4.333 4.320 0.209 0.000 0.206 57 K C 1.791 178.415 176.600 0.041 0.000 1.050 57 K CA 1.323 57.645 56.287 0.059 0.000 0.935 57 K CB -0.130 32.376 32.500 0.011 0.000 0.715 57 K HN 0.076 nan 8.250 nan 0.000 0.439 58 K N -0.467 119.952 120.400 0.032 0.000 2.020 58 K HA 0.010 4.455 4.320 0.209 0.000 0.206 58 K C 1.348 177.967 176.600 0.031 0.000 1.038 58 K CA 1.702 58.002 56.287 0.021 0.000 0.947 58 K CB 0.021 32.525 32.500 0.006 0.000 0.744 58 K HN 0.411 nan 8.250 nan 0.000 0.442 59 N N -3.034 115.694 118.700 0.047 0.000 2.669 59 N HA 0.150 5.016 4.740 0.209 0.000 0.156 59 N C 0.583 176.149 175.510 0.094 0.000 1.757 59 N CA -0.079 53.000 53.050 0.048 0.000 1.289 59 N CB 1.350 39.855 38.487 0.030 0.000 0.887 59 N HN 0.135 nan 8.380 nan 0.000 0.586 60 G N 0.226 109.088 108.800 0.104 0.000 4.782 60 G HA2 -0.087 3.999 3.960 0.209 0.000 0.221 60 G HA3 -0.087 3.999 3.960 0.209 0.000 0.221 60 G C -0.833 174.147 174.900 0.133 0.000 0.706 60 G CA -0.434 44.779 45.100 0.189 0.000 1.108 60 G HN 0.347 nan 8.290 nan 0.000 0.722 61 Q N 1.652 121.496 119.800 0.073 0.000 2.513 61 Q HA 0.217 4.683 4.340 0.209 0.000 0.227 61 Q C 0.321 176.342 176.000 0.035 0.000 1.257 61 Q CA -0.388 55.441 55.803 0.043 0.000 0.915 61 Q CB 0.040 28.790 28.738 0.021 0.000 1.507 61 Q HN 0.585 nan 8.270 nan 0.000 0.543 62 I N 3.556 124.159 120.570 0.055 0.000 2.775 62 I HA -0.167 4.128 4.170 0.209 0.000 0.290 62 I C 0.060 176.180 176.117 0.006 0.000 1.203 62 I CA 1.024 62.342 61.300 0.031 0.000 1.433 62 I CB 0.464 38.497 38.000 0.056 0.000 1.354 62 I HN 0.718 nan 8.210 nan 0.000 0.579 63 D N 3.075 123.467 120.400 -0.014 0.000 2.116 63 D HA -0.035 4.730 4.640 0.209 0.000 0.347 63 D C 0.728 177.014 176.300 -0.024 0.000 1.045 63 D CA -0.201 53.790 54.000 -0.016 0.000 0.885 63 D CB -0.095 40.694 40.800 -0.018 0.000 1.654 63 D HN 0.586 nan 8.370 nan 0.000 0.533 64 E N -0.210 119.968 120.200 -0.037 0.000 2.653 64 E HA 0.020 4.495 4.350 0.209 0.000 0.218 64 E C 1.000 177.567 176.600 -0.054 0.000 0.911 64 E CA 0.256 56.630 56.400 -0.043 0.000 1.355 64 E CB 0.374 30.045 29.700 -0.049 0.000 1.314 64 E HN 0.055 nan 8.360 nan 0.000 0.686 65 Q N 1.040 120.801 119.800 -0.065 0.000 2.050 65 Q HA 0.012 4.477 4.340 0.209 0.000 0.202 65 Q C 2.189 178.163 176.000 -0.043 0.000 0.980 65 Q CA 2.249 58.007 55.803 -0.076 0.000 0.840 65 Q CB -0.354 28.318 28.738 -0.110 0.000 0.898 65 Q HN 0.335 nan 8.270 nan 0.000 0.424 66 A N 1.320 124.126 122.820 -0.024 0.000 1.903 66 A HA -0.310 4.136 4.320 0.209 0.000 0.219 66 A C 1.701 179.280 177.584 -0.009 0.000 1.191 66 A CA 2.063 54.095 52.037 -0.008 0.000 0.638 66 A CB -0.859 18.140 19.000 -0.001 0.000 0.823 66 A HN 0.324 nan 8.150 nan 0.000 0.451 67 D N 0.004 120.395 120.400 -0.015 0.000 2.103 67 D HA -0.165 4.600 4.640 0.209 0.000 0.190 67 D C 1.945 178.235 176.300 -0.017 0.000 0.997 67 D CA 1.491 55.484 54.000 -0.013 0.000 0.833 67 D CB -0.506 40.282 40.800 -0.020 0.000 0.961 67 D HN 0.526 nan 8.370 nan 0.000 0.447 68 I N 0.674 121.219 120.570 -0.042 0.000 2.069 68 I HA -0.357 3.938 4.170 0.209 0.000 0.237 68 I C 2.855 178.961 176.117 -0.019 0.000 1.053 68 I CA 1.087 62.349 61.300 -0.064 0.000 1.311 68 I CB -0.427 37.512 38.000 -0.101 0.000 1.030 68 I HN 0.150 nan 8.210 nan 0.000 0.398 69 C N 1.052 120.347 119.300 -0.009 0.000 2.385 69 C HA -0.274 4.311 4.460 0.209 0.000 0.275 69 C C 2.822 177.844 174.990 0.054 0.000 1.199 69 C CA 2.092 61.124 59.018 0.024 0.000 1.782 69 C CB -1.159 26.593 27.740 0.019 0.000 2.068 69 C HN 0.579 nan 8.230 nan 0.000 0.471 70 E N -0.037 120.189 120.200 0.043 0.000 2.058 70 E HA -0.218 4.258 4.350 0.209 0.000 0.194 70 E C 2.228 178.886 176.600 0.096 0.000 0.997 70 E CA 1.771 58.213 56.400 0.069 0.000 0.801 70 E CB -0.414 29.312 29.700 0.044 0.000 0.746 70 E HN 0.654 nan 8.360 nan 0.000 0.450 71 S N -0.622 115.116 115.700 0.063 0.000 2.442 71 S HA -0.077 4.518 4.470 0.209 0.000 0.236 71 S C 1.828 176.420 174.600 -0.013 0.000 1.007 71 S CA 0.627 58.857 58.200 0.050 0.000 0.965 71 S CB -0.240 62.998 63.200 0.063 0.000 0.773 71 S HN 0.370 nan 8.310 nan 0.000 0.504 72 L N 0.374 121.628 121.223 0.051 0.000 2.007 72 L HA -0.072 4.393 4.340 0.209 0.000 0.205 72 L C 2.496 179.407 176.870 0.069 0.000 1.073 72 L CA 2.167 57.027 54.840 0.033 0.000 0.744 72 L CB -0.692 41.412 42.059 0.074 0.000 0.898 72 L HN 0.490 nan 8.230 nan 0.000 0.435 73 H N -0.088 118.997 119.070 0.026 0.000 2.387 73 H HA -0.223 4.474 4.556 0.236 0.000 0.299 73 H C 1.785 177.146 175.328 0.055 0.000 1.099 73 H CA 2.181 58.248 56.048 0.032 0.000 1.315 73 H CB 0.003 29.778 29.762 0.020 0.000 1.380 73 H HN 0.330 nan 8.280 nan 0.000 0.513 74 D N -0.571 119.831 120.400 0.004 0.000 2.097 74 D HA -0.131 4.634 4.640 0.209 0.000 0.195 74 D C 2.013 178.327 176.300 0.024 0.000 0.989 74 D CA 1.401 55.398 54.000 -0.005 0.000 0.827 74 D CB -0.473 40.391 40.800 0.105 0.000 0.966 74 D HN 0.514 nan 8.370 nan 0.000 0.456 75 H N 0.675 119.679 119.070 -0.109 0.000 2.267 75 H HA 0.017 4.697 4.556 0.206 0.000 0.297 75 H C 2.025 177.285 175.328 -0.113 0.000 1.080 75 H CA 1.508 57.479 56.048 -0.129 0.000 1.278 75 H CB -0.687 28.962 29.762 -0.188 0.000 1.365 75 H HN 0.109 nan 8.280 nan 0.000 0.489 76 A N 0.236 123.074 122.820 0.031 0.000 1.986 76 A HA -0.243 4.202 4.320 0.209 0.000 0.220 76 A C 2.123 179.675 177.584 -0.055 0.000 1.171 76 A CA 2.153 54.178 52.037 -0.019 0.000 0.640 76 A CB -0.572 18.411 19.000 -0.028 0.000 0.811 76 A HN 0.547 nan 8.150 nan 0.000 0.451 77 D N -0.945 119.366 120.400 -0.149 0.000 2.137 77 D HA -0.141 4.624 4.640 0.209 0.000 0.202 77 D C 1.937 178.217 176.300 -0.032 0.000 0.970 77 D CA 1.308 55.244 54.000 -0.107 0.000 0.837 77 D CB -0.187 40.475 40.800 -0.229 0.000 0.981 77 D HN 0.580 nan 8.370 nan 0.000 0.475 78 E N -0.519 119.639 120.200 -0.070 0.000 2.058 78 E HA -0.207 4.268 4.350 0.209 0.000 0.194 78 E C 2.095 178.638 176.600 -0.095 0.000 0.997 78 E CA 0.859 57.204 56.400 -0.091 0.000 0.801 78 E CB -0.186 29.430 29.700 -0.139 0.000 0.746 78 E HN 0.296 nan 8.360 nan 0.000 0.450 79 L N 0.543 121.723 121.223 -0.073 0.000 2.083 79 L HA -0.190 4.275 4.340 0.209 0.000 0.209 79 L C 2.233 179.071 176.870 -0.054 0.000 1.083 79 L CA 1.815 56.617 54.840 -0.063 0.000 0.752 79 L CB -0.853 41.193 42.059 -0.023 0.000 0.899 79 L HN 0.281 nan 8.230 nan 0.000 0.433 80 Y N 0.025 120.259 120.300 -0.111 0.000 2.263 80 Y HA -0.120 4.393 4.550 -0.061 0.000 0.292 80 Y C 2.519 178.336 175.900 -0.138 0.000 1.130 80 Y CA 1.344 59.378 58.100 -0.110 0.000 1.179 80 Y CB -0.224 38.194 38.460 -0.069 0.000 0.998 80 Y HN 0.100 nan 8.280 nan 0.000 0.532 81 R N -0.432 119.883 120.500 -0.309 0.000 2.120 81 R HA -0.135 4.330 4.340 0.209 0.000 0.234 81 R C 2.513 178.608 176.300 -0.342 0.000 1.123 81 R CA 1.232 57.121 56.100 -0.351 0.000 0.975 81 R CB -0.810 29.387 30.300 -0.171 0.000 0.866 81 R HN 0.313 nan 8.270 nan 0.000 0.446 82 S N -0.140 115.381 115.700 -0.299 0.000 2.362 82 S HA -0.080 4.515 4.470 0.209 0.000 0.221 82 S C 2.136 176.463 174.600 -0.456 0.000 1.032 82 S CA 0.779 58.806 58.200 -0.288 0.000 0.973 82 S CB -0.122 62.954 63.200 -0.207 0.000 0.849 82 S HN 0.397 nan 8.310 nan 0.000 0.465 83 C N 1.288 120.205 119.300 -0.639 0.000 2.398 83 C HA -0.073 4.512 4.460 0.209 0.000 0.276 83 C C 2.461 176.880 174.990 -0.951 0.000 1.222 83 C CA 0.824 59.058 59.018 -1.306 0.000 1.746 83 C CB -1.457 25.651 27.740 -1.053 0.000 2.039 83 C HN 0.596 nan 8.230 nan 0.000 0.470 84 L N 1.304 122.138 121.223 -0.648 0.000 2.261 84 L HA -0.023 4.442 4.340 0.209 0.000 0.216 84 L C 2.220 178.916 176.870 -0.290 0.000 1.114 84 L CA 2.113 56.675 54.840 -0.462 0.000 0.777 84 L CB -0.606 41.050 42.059 -0.670 0.000 0.910 84 L HN 0.295 nan 8.230 nan 0.000 0.440 85 A N -1.869 120.779 122.820 -0.287 0.000 2.197 85 A HA 0.155 4.600 4.320 0.209 0.000 0.210 85 A C 2.102 179.624 177.584 -0.103 0.000 1.180 85 A CA 0.085 52.022 52.037 -0.167 0.000 0.846 85 A CB -0.066 18.841 19.000 -0.155 0.000 0.884 85 A HN 0.326 nan 8.150 nan 0.000 0.487 86 R N -1.380 119.047 120.500 -0.122 0.000 2.316 86 R HA 0.334 4.799 4.340 0.209 0.000 0.201 86 R C -0.215 176.229 176.300 0.240 0.000 0.888 86 R CA -0.180 55.938 56.100 0.031 0.000 1.041 86 R CB -0.158 30.168 30.300 0.043 0.000 1.115 86 R HN 0.514 nan 8.270 nan 0.000 0.559 87 F N 0.402 120.329 119.950 -0.037 0.000 2.450 87 F HA 0.232 4.910 4.527 0.251 0.000 0.339 87 F C 1.754 177.543 175.800 -0.017 0.000 1.146 87 F CA -0.593 57.393 58.000 -0.023 0.000 1.267 87 F CB 0.770 39.760 39.000 -0.017 0.000 1.178 87 F HN -0.000 nan 8.300 nan 0.000 0.585 88 G N 0.363 109.251 108.800 0.146 0.000 2.630 88 G HA2 0.389 4.474 3.960 0.209 0.000 0.223 88 G HA3 0.389 4.474 3.960 0.209 0.000 0.223 88 G C 0.633 175.569 174.900 0.060 0.000 1.434 88 G CA -0.201 44.939 45.100 0.066 0.000 1.057 88 G HN 0.799 nan 8.290 nan 0.000 0.570 89 G N -0.301 108.516 108.800 0.028 0.000 3.502 89 G HA2 0.374 4.460 3.960 0.209 0.000 0.267 89 G HA3 0.374 4.460 3.960 0.209 0.000 0.267 89 G C 0.782 175.687 174.900 0.009 0.000 1.090 89 G CA 0.783 45.899 45.100 0.027 0.000 0.795 89 G HN 0.864 nan 8.290 nan 0.000 0.535 90 S N -0.416 115.275 115.700 -0.014 0.000 2.584 90 S HA 0.230 4.825 4.470 0.209 0.000 0.270 90 S C 1.282 175.871 174.600 -0.018 0.000 1.346 90 S CA -0.231 57.953 58.200 -0.027 0.000 1.018 90 S CB 1.911 65.076 63.200 -0.059 0.000 0.899 90 S HN 0.059 nan 8.310 nan 0.000 0.542 91 K N 0.601 120.992 120.400 -0.015 0.000 2.288 91 K HA -0.033 4.413 4.320 0.209 0.000 0.201 91 K C 2.188 178.782 176.600 -0.011 0.000 1.048 91 K CA 1.429 57.713 56.287 -0.005 0.000 0.956 91 K CB -0.388 32.109 32.500 -0.004 0.000 0.746 91 K HN 0.810 nan 8.250 nan 0.000 0.461 92 Q N 0.204 119.983 119.800 -0.035 0.000 2.137 92 Q HA -0.095 4.370 4.340 0.209 0.000 0.198 92 Q C 1.340 177.298 176.000 -0.070 0.000 0.960 92 Q CA 1.413 57.186 55.803 -0.049 0.000 0.847 92 Q CB 0.113 28.810 28.738 -0.069 0.000 0.915 92 Q HN 0.432 nan 8.270 nan 0.000 0.448 93 E N 0.142 120.272 120.200 -0.117 0.000 2.152 93 E HA -0.139 4.336 4.350 0.209 0.000 0.192 93 E C 1.870 178.510 176.600 0.068 0.000 0.983 93 E CA 0.789 57.076 56.400 -0.189 0.000 0.818 93 E CB 0.160 29.665 29.700 -0.325 0.000 0.758 93 E HN 0.254 nan 8.360 nan 0.000 0.467 94 K N 0.287 120.727 120.400 0.067 0.000 2.097 94 K HA -0.079 4.366 4.320 0.209 0.000 0.205 94 K C 2.246 178.914 176.600 0.114 0.000 1.050 94 K CA 1.498 57.851 56.287 0.111 0.000 0.938 94 K CB -0.098 32.445 32.500 0.072 0.000 0.718 94 K HN 0.029 nan 8.250 nan 0.000 0.442 95 T N 1.238 115.838 114.554 0.076 0.000 2.622 95 T HA -0.207 4.268 4.350 0.209 0.000 0.266 95 T C 2.038 176.806 174.700 0.113 0.000 1.047 95 T CA 1.571 63.714 62.100 0.072 0.000 1.159 95 T CB -0.446 68.447 68.868 0.041 0.000 0.863 95 T HN 0.339 nan 8.240 nan 0.000 0.422 96 A N 1.239 124.137 122.820 0.129 0.000 1.903 96 A HA -0.142 4.303 4.320 0.209 0.000 0.219 96 A C 2.299 180.034 177.584 0.251 0.000 1.191 96 A CA 1.905 54.057 52.037 0.191 0.000 0.638 96 A CB -1.051 18.091 19.000 0.237 0.000 0.823 96 A HN 0.434 nan 8.150 nan 0.000 0.451 97 L N 0.278 121.678 121.223 0.295 0.000 1.989 97 L HA -0.222 4.243 4.340 0.209 0.000 0.211 97 L C 2.067 179.080 176.870 0.239 0.000 1.071 97 L CA 2.421 57.431 54.840 0.285 0.000 0.749 97 L CB -0.585 41.642 42.059 0.281 0.000 0.890 97 L HN 0.386 nan 8.230 nan 0.000 0.431 98 N N -0.657 118.150 118.700 0.177 0.000 2.166 98 N HA -0.240 4.625 4.740 0.209 0.000 0.186 98 N C 1.893 177.499 175.510 0.161 0.000 1.019 98 N CA 1.891 55.021 53.050 0.134 0.000 0.856 98 N CB -0.367 38.175 38.487 0.090 0.000 0.993 98 N HN 0.466 nan 8.380 nan 0.000 0.426 99 M N 0.555 120.258 119.600 0.172 0.000 2.175 99 M HA -0.056 4.549 4.480 0.209 0.000 0.264 99 M C 1.924 178.346 176.300 0.203 0.000 1.063 99 M CA 1.052 56.483 55.300 0.218 0.000 1.119 99 M CB 0.008 32.709 32.600 0.168 0.000 1.377 99 M HN 0.154 nan 8.290 nan 0.000 0.415 100 A N 0.113 123.039 122.820 0.177 0.000 1.933 100 A HA -0.207 4.239 4.320 0.209 0.000 0.218 100 A C 2.129 179.751 177.584 0.063 0.000 1.175 100 A CA 1.757 53.891 52.037 0.160 0.000 0.628 100 A CB -0.666 18.480 19.000 0.243 0.000 0.814 100 A HN 0.565 nan 8.150 nan 0.000 0.444 101 R N -1.777 118.706 120.500 -0.030 0.000 2.075 101 R HA -0.034 4.431 4.340 0.209 0.000 0.226 101 R C 2.018 178.289 176.300 -0.049 0.000 1.114 101 R CA 1.288 57.219 56.100 -0.282 0.000 0.972 101 R CB -0.400 29.697 30.300 -0.339 0.000 0.869 101 R HN 0.518 nan 8.270 nan 0.000 0.437 102 F N 1.267 121.190 119.950 -0.044 0.000 2.095 102 F HA -0.269 4.382 4.527 0.206 0.000 0.298 102 F C 1.953 177.785 175.800 0.054 0.000 1.104 102 F CA 1.240 59.250 58.000 0.018 0.000 1.232 102 F CB -0.021 39.015 39.000 0.059 0.000 0.987 102 F HN -0.020 nan 8.300 nan 0.000 0.475 103 I N 0.788 121.267 120.570 -0.151 0.000 2.163 103 I HA -0.321 3.974 4.170 0.209 0.000 0.243 103 I C 2.553 178.580 176.117 -0.150 0.000 1.085 103 I CA 1.638 62.819 61.300 -0.199 0.000 1.347 103 I CB -1.445 36.530 38.000 -0.042 0.000 1.044 103 I HN 0.253 nan 8.210 nan 0.000 0.408 104 R N 0.612 121.060 120.500 -0.087 0.000 2.091 104 R HA -0.158 4.307 4.340 0.209 0.000 0.238 104 R C 2.467 178.771 176.300 0.007 0.000 1.136 104 R CA 1.940 58.015 56.100 -0.041 0.000 0.959 104 R CB -0.012 30.237 30.300 -0.085 0.000 0.856 104 R HN 0.242 nan 8.270 nan 0.000 0.437 105 S N 0.505 116.168 115.700 -0.062 0.000 2.382 105 S HA -0.142 4.454 4.470 0.209 0.000 0.228 105 S C 1.779 176.344 174.600 -0.059 0.000 1.027 105 S CA 1.034 59.213 58.200 -0.035 0.000 0.991 105 S CB -0.109 63.079 63.200 -0.020 0.000 0.823 105 S HN 0.357 nan 8.310 nan 0.000 0.469 106 Q N 0.965 120.668 119.800 -0.161 0.000 1.993 106 Q HA -0.103 4.363 4.340 0.209 0.000 0.202 106 Q C 2.623 178.608 176.000 -0.024 0.000 0.984 106 Q CA 2.004 57.730 55.803 -0.128 0.000 0.837 106 Q CB -1.668 26.950 28.738 -0.199 0.000 0.902 106 Q HN 0.775 nan 8.270 nan 0.000 0.423 107 T N -0.162 114.402 114.554 0.018 0.000 2.918 107 T HA -0.156 4.319 4.350 0.209 0.000 0.271 107 T C 1.786 176.526 174.700 0.068 0.000 1.104 107 T CA 1.126 63.277 62.100 0.085 0.000 1.114 107 T CB -0.233 68.724 68.868 0.148 0.000 0.855 107 T HN 0.060 nan 8.240 nan 0.000 0.518 108 L N 1.481 122.721 121.223 0.029 0.000 2.068 108 L HA 0.107 4.572 4.340 0.209 0.000 0.204 108 L C 2.574 179.385 176.870 -0.100 0.000 1.076 108 L CA 1.739 56.489 54.840 -0.151 0.000 0.753 108 L CB -1.163 40.832 42.059 -0.107 0.000 0.910 108 L HN 0.217 nan 8.230 nan 0.000 0.439 109 T N -0.052 114.475 114.554 -0.045 0.000 2.701 109 T HA -0.171 4.304 4.350 0.209 0.000 0.263 109 T C 1.821 176.513 174.700 -0.014 0.000 1.040 109 T CA 1.530 63.613 62.100 -0.029 0.000 1.147 109 T CB -0.521 68.337 68.868 -0.016 0.000 0.865 109 T HN 0.248 nan 8.240 nan 0.000 0.426 110 L N 1.178 122.403 121.223 0.004 0.000 2.021 110 L HA -0.071 4.394 4.340 0.209 0.000 0.215 110 L C 2.223 179.103 176.870 0.017 0.000 1.074 110 L CA 1.562 56.418 54.840 0.028 0.000 0.760 110 L CB -0.993 41.095 42.059 0.048 0.000 0.889 110 L HN 0.200 nan 8.230 nan 0.000 0.433 111 L N -0.427 120.790 121.223 -0.010 0.000 1.989 111 L HA -0.236 4.230 4.340 0.209 0.000 0.211 111 L C 2.453 179.306 176.870 -0.028 0.000 1.071 111 L CA 1.968 56.792 54.840 -0.027 0.000 0.749 111 L CB -0.600 41.409 42.059 -0.083 0.000 0.890 111 L HN 0.362 nan 8.230 nan 0.000 0.431 112 E N -0.809 119.365 120.200 -0.043 0.000 2.118 112 E HA -0.229 4.246 4.350 0.209 0.000 0.195 112 E C 2.185 178.778 176.600 -0.013 0.000 0.992 112 E CA 1.291 57.671 56.400 -0.033 0.000 0.804 112 E CB 0.017 29.694 29.700 -0.038 0.000 0.741 112 E HN 0.381 nan 8.360 nan 0.000 0.458 113 K N 0.080 120.479 120.400 -0.001 0.000 2.031 113 K HA -0.077 4.368 4.320 0.209 0.000 0.205 113 K C 2.196 178.812 176.600 0.027 0.000 1.049 113 K CA 0.777 57.070 56.287 0.010 0.000 0.939 113 K CB -0.157 32.355 32.500 0.019 0.000 0.717 113 K HN 0.185 nan 8.250 nan 0.000 0.438 114 L N 1.469 122.718 121.223 0.044 0.000 2.079 114 L HA -0.237 4.228 4.340 0.209 0.000 0.210 114 L C 2.099 178.992 176.870 0.038 0.000 1.081 114 L CA 1.018 55.897 54.840 0.064 0.000 0.752 114 L CB -0.594 41.499 42.059 0.056 0.000 0.896 114 L HN 0.258 nan 8.230 nan 0.000 0.433 115 N N 0.578 119.287 118.700 0.016 0.000 2.069 115 N HA -0.213 4.653 4.740 0.209 0.000 0.191 115 N C 1.576 177.090 175.510 0.006 0.000 1.031 115 N CA 1.817 54.871 53.050 0.006 0.000 0.852 115 N CB -0.206 38.277 38.487 -0.006 0.000 1.018 115 N HN 0.599 nan 8.380 nan 0.000 0.423 116 E N 0.091 120.293 120.200 0.002 0.000 2.482 116 E HA -0.049 4.426 4.350 0.209 0.000 0.196 116 E C 1.243 177.843 176.600 -0.001 0.000 1.047 116 E CA 0.335 56.733 56.400 -0.002 0.000 0.869 116 E CB -0.042 29.653 29.700 -0.008 0.000 0.836 116 E HN 0.149 nan 8.360 nan 0.000 0.520 117 L N 0.659 121.888 121.223 0.011 0.000 2.529 117 L HA 0.186 4.651 4.340 0.209 0.000 0.223 117 L C 2.163 179.049 176.870 0.027 0.000 1.113 117 L CA 0.803 55.651 54.840 0.015 0.000 0.861 117 L CB 0.124 42.207 42.059 0.040 0.000 1.012 117 L HN 0.207 nan 8.230 nan 0.000 0.461 118 A N 0.136 122.970 122.820 0.023 0.000 1.930 118 A HA -0.109 4.336 4.320 0.209 0.000 0.215 118 A C 1.929 179.519 177.584 0.010 0.000 1.176 118 A CA 1.084 53.133 52.037 0.020 0.000 0.632 118 A CB -0.217 18.792 19.000 0.015 0.000 0.819 118 A HN 0.466 nan 8.150 nan 0.000 0.445 119 K N -0.218 120.185 120.400 0.005 0.000 2.410 119 K HA 0.377 4.822 4.320 0.209 0.000 0.200 119 K C 0.918 177.517 176.600 -0.002 0.000 1.023 119 K CA 0.213 56.500 56.287 0.001 0.000 1.149 119 K CB -0.446 32.053 32.500 -0.001 0.000 0.859 119 K HN 0.422 nan 8.250 nan 0.000 0.514 120 G N 0.000 108.799 108.800 -0.002 0.000 5.446 120 G HA2 0.000 4.085 3.960 0.209 0.000 0.244 120 G HA3 0.000 4.085 3.960 0.209 0.000 0.244 120 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 120 G HN 0.000 nan 8.290 nan 0.000 0.925