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 3eqz_1_B DATA FIRST_RESID 1 DATA SEQUENCE SLNRVFIVDD DTLTCNLLKT IVEPIFGNVE AFQHPRAFLT LSLNKQDIII DATA SEQUENCE LDLMMPDMDG IEVIRHLAEH KSPASLILIS GYDSGVLHSA ETLALSCGLN DATA SEQUENCE VINTFTKPIN TEVLTCFLTS LSNRQ 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.527 174.600 -0.121 0.000 1.055 1 S CA 0.000 58.011 58.200 -0.316 0.000 1.107 1 S CB 0.000 63.137 63.200 -0.104 0.000 0.593 2 L N 1.096 122.327 121.223 0.014 0.000 2.685 2 L HA 0.507 4.847 4.340 0.000 0.000 0.233 2 L C 0.441 177.391 176.870 0.132 0.000 1.173 2 L CA 0.059 54.940 54.840 0.068 0.000 0.961 2 L CB -1.869 40.206 42.059 0.028 0.000 1.217 2 L HN 0.647 nan 8.230 nan 0.000 0.478 3 N N 1.050 119.892 118.700 0.237 0.000 2.395 3 N HA 0.239 4.979 4.740 0.000 0.000 0.246 3 N C 0.152 175.718 175.510 0.093 0.000 1.246 3 N CA 0.007 53.164 53.050 0.179 0.000 0.879 3 N CB 0.233 38.830 38.487 0.184 0.000 1.098 3 N HN 0.596 nan 8.380 nan 0.000 0.444 4 R N 0.663 121.164 120.500 0.002 0.000 2.442 4 R HA 0.288 4.628 4.340 0.000 0.000 0.291 4 R C -0.695 175.435 176.300 -0.284 0.000 1.069 4 R CA -0.334 55.658 56.100 -0.179 0.000 1.022 4 R CB 0.433 30.614 30.300 -0.198 0.000 0.976 4 R HN 0.232 nan 8.270 nan 0.000 0.443 5 V N 4.780 124.450 119.914 -0.406 0.000 2.459 5 V HA 0.382 4.503 4.120 0.000 0.000 0.295 5 V C -0.687 175.148 176.094 -0.432 0.000 1.029 5 V CA -0.637 61.459 62.300 -0.340 0.000 0.874 5 V CB 1.264 32.898 31.823 -0.314 0.000 0.985 5 V HN 0.514 nan 8.190 nan 0.000 0.438 6 F N 4.643 124.619 119.950 0.042 0.000 2.449 6 F HA 0.603 5.130 4.527 -0.000 0.000 0.342 6 F C 0.141 175.925 175.800 -0.026 0.000 1.127 6 F CA -0.538 57.526 58.000 0.108 0.000 0.975 6 F CB 1.432 40.546 39.000 0.189 0.000 1.146 6 F HN 0.243 nan 8.300 nan 0.000 0.444 7 I N 4.505 125.170 120.570 0.157 0.000 2.315 7 I HA 0.366 4.536 4.170 0.000 0.000 0.291 7 I C -0.824 175.309 176.117 0.028 0.000 1.006 7 I CA -0.749 60.574 61.300 0.038 0.000 1.265 7 I CB 1.163 39.172 38.000 0.014 0.000 1.387 7 I HN 0.206 nan 8.210 nan 0.000 0.475 8 V N 5.213 125.056 119.914 -0.118 0.000 2.326 8 V HA 0.505 4.625 4.120 0.000 0.000 0.281 8 V C -0.717 175.320 176.094 -0.095 0.000 1.015 8 V CA -0.345 61.853 62.300 -0.171 0.000 0.823 8 V CB 1.331 32.856 31.823 -0.497 0.000 1.009 8 V HN 0.688 nan 8.190 nan 0.000 0.436 9 D N 3.195 123.567 120.400 -0.047 0.000 2.726 9 D HA 0.157 4.797 4.640 0.000 0.000 0.203 9 D C -0.003 176.267 176.300 -0.050 0.000 1.297 9 D CA -0.360 53.614 54.000 -0.044 0.000 0.863 9 D CB 2.089 42.866 40.800 -0.039 0.000 1.669 9 D HN 0.576 nan 8.370 nan 0.000 0.561 10 D N 1.493 121.859 120.400 -0.057 0.000 2.340 10 D HA -0.012 4.628 4.640 0.000 0.000 0.220 10 D C 0.050 176.304 176.300 -0.075 0.000 1.039 10 D CA -0.030 53.916 54.000 -0.091 0.000 0.866 10 D CB 0.218 40.964 40.800 -0.089 0.000 0.913 10 D HN 0.299 nan 8.370 nan 0.000 0.523 11 D N 0.443 120.813 120.400 -0.050 0.000 2.313 11 D HA 0.078 4.718 4.640 0.000 0.000 0.239 11 D C 0.445 176.722 176.300 -0.039 0.000 1.142 11 D CA -0.080 53.897 54.000 -0.039 0.000 0.847 11 D CB 1.549 42.334 40.800 -0.025 0.000 1.082 11 D HN -0.162 nan 8.370 nan 0.000 0.480 12 T N 4.074 118.605 114.554 -0.039 0.000 2.746 12 T HA -0.105 4.245 4.350 0.000 0.000 0.267 12 T C 2.026 176.710 174.700 -0.028 0.000 1.039 12 T CA 0.847 62.925 62.100 -0.036 0.000 1.142 12 T CB 0.084 68.934 68.868 -0.031 0.000 0.866 12 T HN 0.446 nan 8.240 nan 0.000 0.444 13 L N 1.070 122.280 121.223 -0.022 0.000 2.027 13 L HA -0.100 4.240 4.340 0.000 0.000 0.206 13 L C 3.069 179.927 176.870 -0.020 0.000 1.074 13 L CA 1.697 56.527 54.840 -0.018 0.000 0.745 13 L CB -1.108 40.943 42.059 -0.013 0.000 0.898 13 L HN 0.427 nan 8.230 nan 0.000 0.433 14 T N -4.005 110.537 114.554 -0.020 0.000 2.904 14 T HA -0.186 4.164 4.350 0.000 0.000 0.267 14 T C 2.054 176.738 174.700 -0.028 0.000 1.059 14 T CA 0.837 62.924 62.100 -0.021 0.000 1.137 14 T CB -0.921 67.937 68.868 -0.017 0.000 0.879 14 T HN 0.358 nan 8.240 nan 0.000 0.467 15 C N 2.424 121.706 119.300 -0.030 0.000 2.413 15 C HA -0.105 4.355 4.460 0.000 0.000 0.276 15 C C 2.797 177.768 174.990 -0.031 0.000 1.236 15 C CA 1.347 60.346 59.018 -0.032 0.000 1.735 15 C CB -1.698 26.021 27.740 -0.034 0.000 2.031 15 C HN 0.747 nan 8.230 nan 0.000 0.474 16 N N 0.217 118.900 118.700 -0.029 0.000 2.166 16 N HA -0.164 4.576 4.740 0.000 0.000 0.186 16 N C 1.864 177.359 175.510 -0.025 0.000 1.019 16 N CA 1.672 54.706 53.050 -0.026 0.000 0.856 16 N CB -0.335 38.139 38.487 -0.023 0.000 0.993 16 N HN 0.562 nan 8.380 nan 0.000 0.426 17 L N 1.591 122.799 121.223 -0.025 0.000 2.012 17 L HA -0.099 4.241 4.340 0.000 0.000 0.210 17 L C 2.329 179.178 176.870 -0.034 0.000 1.073 17 L CA 1.343 56.167 54.840 -0.026 0.000 0.748 17 L CB -0.702 41.343 42.059 -0.025 0.000 0.891 17 L HN 0.173 nan 8.230 nan 0.000 0.431 18 L N -0.345 120.853 121.223 -0.043 0.000 2.012 18 L HA -0.276 4.064 4.340 0.000 0.000 0.210 18 L C 2.715 179.560 176.870 -0.041 0.000 1.073 18 L CA 1.987 56.793 54.840 -0.056 0.000 0.748 18 L CB -0.709 41.313 42.059 -0.061 0.000 0.891 18 L HN 0.342 nan 8.230 nan 0.000 0.431 19 K N -0.105 120.275 120.400 -0.033 0.000 2.063 19 K HA -0.215 4.105 4.320 0.000 0.000 0.208 19 K C 2.095 178.684 176.600 -0.018 0.000 1.048 19 K CA 2.031 58.303 56.287 -0.026 0.000 0.928 19 K CB -0.108 32.376 32.500 -0.028 0.000 0.713 19 K HN 0.476 nan 8.250 nan 0.000 0.442 20 T N -1.266 113.277 114.554 -0.019 0.000 2.951 20 T HA -0.059 4.291 4.350 0.000 0.000 0.268 20 T C 1.859 176.554 174.700 -0.009 0.000 1.073 20 T CA 0.994 63.086 62.100 -0.013 0.000 1.134 20 T CB -0.229 68.631 68.868 -0.014 0.000 0.884 20 T HN 0.188 nan 8.240 nan 0.000 0.479 21 I N 0.665 121.226 120.570 -0.014 0.000 2.406 21 I HA -0.024 4.147 4.170 0.000 0.000 0.249 21 I C 2.496 178.622 176.117 0.014 0.000 1.122 21 I CA 0.544 61.839 61.300 -0.008 0.000 1.431 21 I CB -0.039 37.943 38.000 -0.031 0.000 1.087 21 I HN 0.121 nan 8.210 nan 0.000 0.424 22 V N 0.208 120.133 119.914 0.017 0.000 2.535 22 V HA -0.193 3.928 4.120 0.000 0.000 0.246 22 V C 2.347 178.495 176.094 0.089 0.000 1.045 22 V CA 1.505 63.845 62.300 0.068 0.000 1.058 22 V CB -0.419 31.420 31.823 0.027 0.000 0.689 22 V HN 0.405 nan 8.190 nan 0.000 0.461 23 E N 0.322 120.546 120.200 0.040 0.000 2.110 23 E HA -0.178 4.172 4.350 0.000 0.000 0.193 23 E C -0.465 176.148 176.600 0.021 0.000 0.988 23 E CA 1.241 57.660 56.400 0.032 0.000 0.804 23 E CB -0.559 29.145 29.700 0.006 0.000 0.745 23 E HN 0.480 nan 8.360 nan 0.000 0.458 24 P HA -0.091 nan 4.420 nan 0.000 0.225 24 P C 0.635 177.913 177.300 -0.036 0.000 1.148 24 P CA 1.105 64.197 63.100 -0.013 0.000 0.779 24 P CB 0.120 31.813 31.700 -0.012 0.000 0.780 25 I N -3.801 116.758 120.570 -0.018 0.000 2.947 25 I HA 0.057 4.227 4.170 0.000 0.000 0.263 25 I C 0.400 176.355 176.117 -0.271 0.000 1.130 25 I CA 0.436 61.663 61.300 -0.121 0.000 1.448 25 I CB 0.152 38.129 38.000 -0.038 0.000 1.222 25 I HN -0.276 nan 8.210 nan 0.000 0.453 26 F N 0.848 120.771 119.950 -0.046 0.000 2.430 26 F HA 0.382 4.909 4.527 0.000 0.000 0.362 26 F C 1.207 176.975 175.800 -0.054 0.000 1.103 26 F CA -0.654 57.315 58.000 -0.051 0.000 1.045 26 F CB 1.406 40.371 39.000 -0.057 0.000 1.276 26 F HN -0.150 nan 8.300 nan 0.000 0.444 27 G N 1.682 110.520 108.800 0.063 0.000 2.443 27 G HA2 -0.203 3.757 3.960 0.000 0.000 0.219 27 G HA3 -0.203 3.757 3.960 0.000 0.000 0.219 27 G C 0.786 175.699 174.900 0.022 0.000 1.131 27 G CA 0.280 45.396 45.100 0.027 0.000 0.775 27 G HN 0.399 nan 8.290 nan 0.000 0.547 28 N N 0.648 119.368 118.700 0.033 0.000 3.178 28 N HA 0.201 4.941 4.740 0.000 0.000 0.300 28 N C -0.918 174.542 175.510 -0.083 0.000 1.242 28 N CA 0.080 53.120 53.050 -0.018 0.000 1.192 28 N CB 1.346 39.826 38.487 -0.011 0.000 1.463 28 N HN 0.095 nan 8.380 nan 0.000 0.539 29 V N 0.264 120.133 119.914 -0.074 0.000 2.555 29 V HA 0.442 4.562 4.120 0.000 0.000 0.302 29 V C -0.603 175.423 176.094 -0.113 0.000 1.038 29 V CA -0.755 61.474 62.300 -0.118 0.000 0.887 29 V CB 2.308 34.100 31.823 -0.051 0.000 0.991 29 V HN 0.394 nan 8.190 nan 0.000 0.434 30 E N 4.969 125.091 120.200 -0.131 0.000 2.256 30 E HA 0.775 5.125 4.350 0.000 0.000 0.268 30 E C -1.053 175.568 176.600 0.035 0.000 0.877 30 E CA -0.672 55.693 56.400 -0.058 0.000 0.757 30 E CB 2.027 31.734 29.700 0.011 0.000 1.183 30 E HN 1.002 nan 8.360 nan 0.000 0.418 31 A N 4.443 127.218 122.820 -0.075 0.000 2.304 31 A HA 0.654 4.974 4.320 0.000 0.000 0.323 31 A C -1.380 176.105 177.584 -0.165 0.000 1.195 31 A CA -0.524 51.503 52.037 -0.017 0.000 0.826 31 A CB 0.272 19.250 19.000 -0.037 0.000 1.184 31 A HN 0.565 nan 8.150 nan 0.000 0.496 32 F N 1.398 121.377 119.950 0.047 0.000 2.402 32 F HA 0.297 4.824 4.527 0.000 0.000 0.355 32 F C 1.402 177.192 175.800 -0.017 0.000 1.123 32 F CA -0.341 57.699 58.000 0.067 0.000 1.021 32 F CB 2.199 41.272 39.000 0.121 0.000 1.160 32 F HN 0.688 nan 8.300 nan 0.000 0.451 33 Q N 1.661 121.488 119.800 0.046 0.000 2.425 33 Q HA 0.037 4.378 4.340 0.000 0.000 0.204 33 Q C -0.405 175.416 176.000 -0.298 0.000 0.933 33 Q CA 0.649 56.359 55.803 -0.155 0.000 0.939 33 Q CB 0.078 28.649 28.738 -0.278 0.000 1.044 33 Q HN 0.690 nan 8.270 nan 0.000 0.513 34 H N 0.191 119.354 119.070 0.154 0.000 2.792 34 H HA 0.182 4.738 4.556 0.001 0.000 0.298 34 H C -1.821 173.599 175.328 0.153 0.000 1.042 34 H CA -1.893 54.232 56.048 0.129 0.000 1.300 34 H CB 1.517 31.349 29.762 0.116 0.000 1.431 34 H HN -0.120 nan 8.280 nan 0.000 0.496 35 P HA -0.216 nan 4.420 nan 0.000 0.216 35 P C 1.666 179.035 177.300 0.115 0.000 1.153 35 P CA 1.222 64.395 63.100 0.122 0.000 0.858 35 P CB 0.394 32.131 31.700 0.061 0.000 0.789 36 R N -0.317 120.238 120.500 0.091 0.000 2.148 36 R HA -0.040 4.301 4.340 0.000 0.000 0.227 36 R C 1.958 178.253 176.300 -0.009 0.000 1.103 36 R CA 1.298 57.404 56.100 0.010 0.000 0.983 36 R CB -0.579 29.729 30.300 0.014 0.000 0.874 36 R HN 0.069 nan 8.270 nan 0.000 0.451 37 A N 0.378 123.255 122.820 0.096 0.000 1.929 37 A HA -0.140 4.181 4.320 0.000 0.000 0.216 37 A C 1.871 179.449 177.584 -0.010 0.000 1.176 37 A CA 0.878 52.978 52.037 0.105 0.000 0.628 37 A CB -0.670 18.494 19.000 0.274 0.000 0.816 37 A HN 0.532 nan 8.150 nan 0.000 0.444 38 F N 0.771 120.567 119.950 -0.256 0.000 2.216 38 F HA -0.091 4.436 4.527 0.000 0.000 0.300 38 F C 1.562 177.044 175.800 -0.530 0.000 1.085 38 F CA 1.393 58.942 58.000 -0.751 0.000 1.326 38 F CB -0.197 38.351 39.000 -0.754 0.000 1.027 38 F HN 0.117 nan 8.300 nan 0.000 0.497 39 L N 0.367 121.285 121.223 -0.508 0.000 2.622 39 L HA -0.097 4.243 4.340 0.000 0.000 0.233 39 L C 2.171 178.673 176.870 -0.614 0.000 1.156 39 L CA 1.208 55.610 54.840 -0.730 0.000 0.866 39 L CB -1.059 40.564 42.059 -0.727 0.000 0.980 39 L HN 0.358 nan 8.230 nan 0.000 0.448 40 T N -3.185 111.107 114.554 -0.436 0.000 3.067 40 T HA 0.109 4.459 4.350 0.000 0.000 0.261 40 T C 0.848 175.355 174.700 -0.322 0.000 1.110 40 T CA -0.066 61.859 62.100 -0.291 0.000 1.113 40 T CB -0.123 68.646 68.868 -0.165 0.000 0.917 40 T HN 0.062 nan 8.240 nan 0.000 0.499 41 L N 1.985 122.912 121.223 -0.494 0.000 2.417 41 L HA 0.401 4.741 4.340 0.000 0.000 0.268 41 L C 0.123 176.729 176.870 -0.439 0.000 1.158 41 L CA -0.543 54.011 54.840 -0.476 0.000 0.819 41 L CB 0.969 42.599 42.059 -0.716 0.000 1.112 41 L HN 0.106 nan 8.230 nan 0.000 0.458 42 S N 2.923 118.448 115.700 -0.292 0.000 2.449 42 S HA 0.635 5.105 4.470 0.000 0.000 0.310 42 S C -0.328 174.161 174.600 -0.185 0.000 1.096 42 S CA -0.606 57.459 58.200 -0.225 0.000 1.095 42 S CB 1.137 64.251 63.200 -0.142 0.000 1.007 42 S HN 0.301 nan 8.310 nan 0.000 0.474 43 L N 3.239 124.362 121.223 -0.168 0.000 2.352 43 L HA 0.598 4.938 4.340 0.000 0.000 0.269 43 L C 0.207 177.071 176.870 -0.010 0.000 1.034 43 L CA -1.058 53.722 54.840 -0.099 0.000 0.806 43 L CB 0.857 42.845 42.059 -0.119 0.000 1.244 43 L HN 0.495 nan 8.230 nan 0.000 0.447 44 N N 0.287 119.016 118.700 0.049 0.000 2.483 44 N HA 0.204 4.945 4.740 0.000 0.000 0.285 44 N C 0.324 175.872 175.510 0.064 0.000 1.210 44 N CA -0.732 52.350 53.050 0.054 0.000 0.931 44 N CB 1.611 40.139 38.487 0.067 0.000 1.220 44 N HN 0.499 nan 8.380 nan 0.000 0.542 45 K N 0.359 120.790 120.400 0.052 0.000 2.152 45 K HA -0.185 4.135 4.320 0.000 0.000 0.206 45 K C 0.792 177.430 176.600 0.064 0.000 1.048 45 K CA 1.700 58.018 56.287 0.052 0.000 0.933 45 K CB 0.163 32.688 32.500 0.042 0.000 0.721 45 K HN 0.411 nan 8.250 nan 0.000 0.447 46 Q N 0.630 120.473 119.800 0.072 0.000 2.425 46 Q HA 0.059 4.400 4.340 0.000 0.000 0.204 46 Q C -0.434 175.620 176.000 0.091 0.000 0.933 46 Q CA 0.323 56.173 55.803 0.078 0.000 0.939 46 Q CB 0.336 29.120 28.738 0.076 0.000 1.044 46 Q HN 0.198 nan 8.270 nan 0.000 0.513 47 D N 0.582 121.056 120.400 0.123 0.000 2.372 47 D HA 0.177 4.817 4.640 0.000 0.000 0.243 47 D C -0.287 176.092 176.300 0.131 0.000 1.121 47 D CA 0.230 54.338 54.000 0.180 0.000 0.898 47 D CB 1.005 42.000 40.800 0.324 0.000 1.202 47 D HN 0.086 nan 8.370 nan 0.000 0.428 48 I N 2.054 122.679 120.570 0.092 0.000 2.406 48 I HA 0.316 4.486 4.170 0.000 0.000 0.290 48 I C -0.146 176.039 176.117 0.113 0.000 0.999 48 I CA -0.600 60.719 61.300 0.031 0.000 1.124 48 I CB 1.468 39.370 38.000 -0.164 0.000 1.289 48 I HN 0.058 nan 8.210 nan 0.000 0.441 49 I N 7.045 127.690 120.570 0.125 0.000 2.362 49 I HA 0.421 4.591 4.170 0.000 0.000 0.289 49 I C -0.436 175.704 176.117 0.037 0.000 0.994 49 I CA -0.469 60.903 61.300 0.119 0.000 1.158 49 I CB 1.513 39.588 38.000 0.125 0.000 1.315 49 I HN 0.361 nan 8.210 nan 0.000 0.451 50 I N 7.143 127.710 120.570 -0.005 0.000 2.307 50 I HA 0.279 4.449 4.170 0.000 0.000 0.289 50 I C -0.779 175.302 176.117 -0.060 0.000 1.021 50 I CA -0.605 60.685 61.300 -0.016 0.000 1.224 50 I CB 1.448 39.429 38.000 -0.032 0.000 1.376 50 I HN 0.336 nan 8.210 nan 0.000 0.470 51 L N 7.258 128.456 121.223 -0.041 0.000 2.319 51 L HA 0.439 4.780 4.340 0.000 0.000 0.281 51 L C -0.345 176.505 176.870 -0.033 0.000 1.005 51 L CA -0.080 54.718 54.840 -0.071 0.000 0.828 51 L CB 1.254 43.277 42.059 -0.061 0.000 1.227 51 L HN 0.471 nan 8.230 nan 0.000 0.415 52 D N 4.149 124.524 120.400 -0.042 0.000 2.308 52 D HA 0.102 4.742 4.640 0.000 0.000 0.251 52 D C 1.031 177.320 176.300 -0.018 0.000 1.127 52 D CA -0.161 53.827 54.000 -0.020 0.000 0.876 52 D CB 1.336 42.123 40.800 -0.022 0.000 1.176 52 D HN 0.695 nan 8.370 nan 0.000 0.446 53 L N 3.614 124.833 121.223 -0.006 0.000 2.291 53 L HA -0.044 4.296 4.340 0.000 0.000 0.214 53 L C 1.478 178.345 176.870 -0.006 0.000 1.120 53 L CA 0.321 55.157 54.840 -0.006 0.000 0.799 53 L CB -0.262 41.794 42.059 -0.005 0.000 0.925 53 L HN 0.651 nan 8.230 nan 0.000 0.446 54 M N -1.116 118.480 119.600 -0.006 0.000 2.653 54 M HA -0.207 4.273 4.480 0.000 0.000 0.203 54 M C -0.292 176.007 176.300 -0.001 0.000 0.502 54 M CA 0.557 55.853 55.300 -0.006 0.000 0.601 54 M CB -1.037 31.558 32.600 -0.009 0.000 2.228 54 M HN 0.107 nan 8.290 nan 0.000 0.711 55 M N 1.095 120.696 119.600 0.001 0.000 2.245 55 M HA 0.150 4.630 4.480 0.000 0.000 0.344 55 M C -0.909 175.393 176.300 0.004 0.000 1.170 55 M CA -0.771 54.531 55.300 0.002 0.000 1.135 55 M CB -0.222 32.380 32.600 0.003 0.000 1.574 55 M HN 0.058 nan 8.290 nan 0.000 0.452 56 P HA 0.231 nan 4.420 nan 0.000 0.266 56 P C -0.700 176.603 177.300 0.005 0.000 1.561 56 P CA -0.106 62.997 63.100 0.005 0.000 1.089 56 P CB 0.372 32.076 31.700 0.006 0.000 1.534 57 D N 0.844 121.247 120.400 0.005 0.000 2.411 57 D HA 0.152 4.792 4.640 0.000 0.000 0.251 57 D C 1.367 177.671 176.300 0.006 0.000 1.201 57 D CA -0.127 53.877 54.000 0.006 0.000 0.996 57 D CB 0.855 41.659 40.800 0.007 0.000 1.101 57 D HN 0.023 nan 8.370 nan 0.000 0.504 58 M N -1.371 118.234 119.600 0.009 0.000 2.502 58 M HA 0.160 4.640 4.480 0.000 0.000 0.243 58 M C 0.625 176.933 176.300 0.013 0.000 1.130 58 M CA 0.591 55.897 55.300 0.010 0.000 1.055 58 M CB 0.048 32.656 32.600 0.012 0.000 1.457 58 M HN -0.011 nan 8.290 nan 0.000 0.488 59 D N 1.791 122.199 120.400 0.013 0.000 2.149 59 D HA -0.104 4.536 4.640 0.000 0.000 0.198 59 D C 2.150 178.459 176.300 0.015 0.000 0.990 59 D CA 1.920 55.929 54.000 0.016 0.000 0.839 59 D CB -0.504 40.304 40.800 0.014 0.000 0.948 59 D HN 0.601 nan 8.370 nan 0.000 0.460 60 G N 1.355 110.159 108.800 0.006 0.000 2.418 60 G HA2 -0.190 3.771 3.960 0.000 0.000 0.217 60 G HA3 -0.190 3.771 3.960 0.000 0.000 0.217 60 G C 1.609 176.518 174.900 0.014 0.000 1.158 60 G CA 0.241 45.343 45.100 0.003 0.000 0.771 60 G HN 0.149 nan 8.290 nan 0.000 0.545 61 I N 1.401 121.978 120.570 0.013 0.000 2.264 61 I HA -0.126 4.044 4.170 0.000 0.000 0.248 61 I C 2.495 178.631 176.117 0.033 0.000 1.111 61 I CA 1.269 62.579 61.300 0.016 0.000 1.382 61 I CB -1.122 36.883 38.000 0.009 0.000 1.060 61 I HN 0.206 nan 8.210 nan 0.000 0.418 62 E N 1.261 121.484 120.200 0.038 0.000 2.110 62 E HA -0.129 4.221 4.350 0.000 0.000 0.193 62 E C 2.246 178.901 176.600 0.091 0.000 0.988 62 E CA 1.011 57.446 56.400 0.058 0.000 0.804 62 E CB -0.230 29.498 29.700 0.047 0.000 0.745 62 E HN 0.266 nan 8.360 nan 0.000 0.458 63 V N 0.602 120.564 119.914 0.081 0.000 2.358 63 V HA -0.225 3.896 4.120 0.000 0.000 0.246 63 V C 2.395 178.575 176.094 0.143 0.000 1.047 63 V CA 1.687 64.061 62.300 0.123 0.000 1.035 63 V CB -0.416 31.466 31.823 0.098 0.000 0.658 63 V HN 0.289 nan 8.190 nan 0.000 0.452 64 I N -0.488 120.135 120.570 0.088 0.000 2.127 64 I HA -0.273 3.897 4.170 0.000 0.000 0.241 64 I C 2.787 178.947 176.117 0.071 0.000 1.075 64 I CA 1.765 63.107 61.300 0.069 0.000 1.334 64 I CB -0.484 37.535 38.000 0.032 0.000 1.040 64 I HN 0.211 nan 8.210 nan 0.000 0.405 65 R N 0.168 120.707 120.500 0.066 0.000 2.094 65 R HA -0.291 4.049 4.340 0.000 0.000 0.239 65 R C 2.461 178.809 176.300 0.079 0.000 1.137 65 R CA 2.437 58.569 56.100 0.053 0.000 0.943 65 R CB -0.565 29.764 30.300 0.049 0.000 0.850 65 R HN 0.441 nan 8.270 nan 0.000 0.433 66 H N 0.199 119.300 119.070 0.051 0.000 2.319 66 H HA -0.081 4.475 4.556 0.000 0.000 0.299 66 H C 2.157 177.571 175.328 0.143 0.000 1.092 66 H CA 2.193 58.303 56.048 0.105 0.000 1.302 66 H CB -0.241 29.572 29.762 0.085 0.000 1.373 66 H HN 0.159 nan 8.280 nan 0.000 0.497 67 L N -0.212 121.135 121.223 0.208 0.000 2.042 67 L HA -0.197 4.143 4.340 0.000 0.000 0.210 67 L C 2.868 179.761 176.870 0.038 0.000 1.076 67 L CA 1.099 56.016 54.840 0.128 0.000 0.749 67 L CB -0.665 41.475 42.059 0.135 0.000 0.893 67 L HN 0.464 nan 8.230 nan 0.000 0.432 68 A N -0.351 122.478 122.820 0.014 0.000 1.898 68 A HA -0.235 4.085 4.320 0.000 0.000 0.216 68 A C 2.304 179.839 177.584 -0.082 0.000 1.181 68 A CA 1.649 53.672 52.037 -0.023 0.000 0.620 68 A CB -0.498 18.490 19.000 -0.019 0.000 0.819 68 A HN 0.480 nan 8.150 nan 0.000 0.442 69 E N -0.529 119.585 120.200 -0.144 0.000 2.077 69 E HA -0.254 4.096 4.350 0.000 0.000 0.193 69 E C 1.272 177.623 176.600 -0.414 0.000 0.989 69 E CA 1.404 57.634 56.400 -0.282 0.000 0.800 69 E CB -0.207 29.275 29.700 -0.363 0.000 0.746 69 E HN 0.813 nan 8.360 nan 0.000 0.452 70 H N 0.571 119.505 119.070 -0.227 0.000 2.543 70 H HA 0.162 4.718 4.556 0.000 0.000 0.269 70 H C -0.058 175.202 175.328 -0.113 0.000 1.005 70 H CA 0.512 56.446 56.048 -0.190 0.000 1.146 70 H CB 0.250 29.853 29.762 -0.266 0.000 1.353 70 H HN 0.040 nan 8.280 nan 0.000 0.595 71 K N 0.287 120.667 120.400 -0.032 0.000 3.035 71 K HA -0.198 4.123 4.320 0.000 0.000 0.262 71 K C 0.070 176.676 176.600 0.009 0.000 1.024 71 K CA 0.564 56.842 56.287 -0.015 0.000 0.748 71 K CB -1.869 30.618 32.500 -0.021 0.000 1.247 71 K HN 0.367 nan 8.250 nan 0.000 0.482 72 S N 1.477 117.189 115.700 0.021 0.000 2.573 72 S HA 0.046 4.516 4.470 0.000 0.000 0.297 72 S C -0.556 174.058 174.600 0.024 0.000 1.280 72 S CA -0.681 57.531 58.200 0.021 0.000 1.061 72 S CB 0.704 63.922 63.200 0.031 0.000 0.812 72 S HN 0.248 nan 8.310 nan 0.000 0.500 73 P HA 0.276 nan 4.420 nan 0.000 0.261 73 P C -0.051 177.276 177.300 0.045 0.000 1.268 73 P CA -0.085 63.034 63.100 0.030 0.000 0.833 73 P CB -0.044 31.672 31.700 0.026 0.000 1.231 74 A N 0.454 123.307 122.820 0.054 0.000 2.386 74 A HA 0.391 4.711 4.320 0.000 0.000 0.248 74 A C 0.513 178.144 177.584 0.078 0.000 1.082 74 A CA 0.013 52.097 52.037 0.077 0.000 0.789 74 A CB -0.077 18.984 19.000 0.102 0.000 1.025 74 A HN 0.121 nan 8.150 nan 0.000 0.490 75 S N -0.197 115.553 115.700 0.083 0.000 2.565 75 S HA 0.443 4.913 4.470 0.000 0.000 0.276 75 S C -0.433 174.222 174.600 0.091 0.000 1.326 75 S CA -0.186 58.064 58.200 0.083 0.000 1.045 75 S CB 0.687 63.938 63.200 0.084 0.000 0.918 75 S HN 0.633 nan 8.310 nan 0.000 0.505 76 L N 3.852 125.127 121.223 0.088 0.000 2.362 76 L HA 0.661 5.001 4.340 0.000 0.000 0.275 76 L C -1.327 175.598 176.870 0.091 0.000 0.998 76 L CA -0.289 54.600 54.840 0.081 0.000 0.820 76 L CB 1.150 43.248 42.059 0.064 0.000 1.270 76 L HN 0.620 nan 8.230 nan 0.000 0.415 77 I N 5.620 126.249 120.570 0.099 0.000 2.433 77 I HA 0.434 4.604 4.170 0.000 0.000 0.292 77 I C -0.871 175.305 176.117 0.099 0.000 1.001 77 I CA -0.492 60.888 61.300 0.133 0.000 1.119 77 I CB 1.702 39.829 38.000 0.213 0.000 1.289 77 I HN 0.435 nan 8.210 nan 0.000 0.438 78 L N 6.932 128.211 121.223 0.093 0.000 2.329 78 L HA 0.643 4.983 4.340 0.000 0.000 0.279 78 L C -0.598 176.335 176.870 0.106 0.000 1.014 78 L CA -0.621 54.257 54.840 0.063 0.000 0.814 78 L CB 1.792 43.863 42.059 0.019 0.000 1.257 78 L HN 0.427 nan 8.230 nan 0.000 0.424 79 I N 1.606 122.222 120.570 0.077 0.000 2.545 79 I HA 0.645 4.815 4.170 0.000 0.000 0.292 79 I C -0.291 175.859 176.117 0.055 0.000 1.040 79 I CA -0.265 61.093 61.300 0.097 0.000 1.068 79 I CB 2.160 40.204 38.000 0.074 0.000 1.251 79 I HN 0.621 nan 8.210 nan 0.000 0.424 80 S N 2.275 118.014 115.700 0.064 0.000 2.688 80 S HA 0.454 4.924 4.470 0.000 0.000 0.269 80 S C -0.623 174.012 174.600 0.057 0.000 1.060 80 S CA -0.342 57.883 58.200 0.042 0.000 0.844 80 S CB 1.325 64.536 63.200 0.018 0.000 1.095 80 S HN 0.960 nan 8.310 nan 0.000 0.466 81 G N 1.206 110.037 108.800 0.052 0.000 2.391 81 G HA2 0.183 4.143 3.960 0.000 0.000 0.234 81 G HA3 0.183 4.143 3.960 0.000 0.000 0.234 81 G C 0.392 175.346 174.900 0.091 0.000 1.284 81 G CA 0.505 45.651 45.100 0.076 0.000 0.873 81 G HN 0.840 nan 8.290 nan 0.000 0.549 82 Y N 1.403 121.714 120.300 0.018 0.000 2.114 82 Y HA -0.226 4.324 4.550 0.000 0.000 0.282 82 Y C 1.608 177.517 175.900 0.015 0.000 1.165 82 Y CA 2.100 60.208 58.100 0.014 0.000 1.148 82 Y CB 0.107 38.569 38.460 0.004 0.000 0.972 82 Y HN 0.644 nan 8.280 nan 0.000 0.504 83 D N 1.069 121.590 120.400 0.202 0.000 2.803 83 D HA -0.216 4.425 4.640 0.000 0.000 0.233 83 D C -0.010 176.320 176.300 0.049 0.000 1.182 83 D CA 1.049 55.108 54.000 0.098 0.000 0.726 83 D CB -1.004 39.812 40.800 0.026 0.000 0.987 83 D HN 0.447 nan 8.370 nan 0.000 0.412 84 S N -0.416 115.397 115.700 0.188 0.000 3.348 84 S HA -0.161 4.309 4.470 0.000 0.000 0.366 84 S C 1.378 175.945 174.600 -0.054 0.000 0.953 84 S CA 1.865 60.145 58.200 0.132 0.000 1.255 84 S CB -1.103 62.154 63.200 0.093 0.000 0.906 84 S HN 1.104 nan 8.310 nan 0.000 0.495 85 G N -2.258 106.341 108.800 -0.335 0.000 2.179 85 G HA2 -0.288 3.672 3.960 0.000 0.000 0.220 85 G HA3 -0.288 3.672 3.960 0.000 0.000 0.220 85 G C 0.658 175.448 174.900 -0.183 0.000 0.990 85 G CA 0.098 45.017 45.100 -0.303 0.000 0.646 85 G HN 0.727 nan 8.290 nan 0.000 0.517 86 V N 0.446 120.259 119.914 -0.169 0.000 2.343 86 V HA -0.115 4.005 4.120 0.000 0.000 0.247 86 V C 2.662 178.699 176.094 -0.095 0.000 1.051 86 V CA 2.266 64.511 62.300 -0.092 0.000 1.036 86 V CB -0.457 31.333 31.823 -0.054 0.000 0.654 86 V HN 0.419 nan 8.190 nan 0.000 0.451 87 L N -0.294 120.850 121.223 -0.131 0.000 2.056 87 L HA -0.155 4.185 4.340 0.000 0.000 0.207 87 L C 2.522 179.338 176.870 -0.090 0.000 1.078 87 L CA 2.084 56.869 54.840 -0.093 0.000 0.749 87 L CB -1.053 40.959 42.059 -0.080 0.000 0.901 87 L HN 0.487 nan 8.230 nan 0.000 0.433 88 H N -1.321 117.624 119.070 -0.208 0.000 2.387 88 H HA -0.102 4.454 4.556 0.000 0.000 0.299 88 H C 1.955 177.219 175.328 -0.107 0.000 1.090 88 H CA 1.543 57.498 56.048 -0.156 0.000 1.332 88 H CB 0.343 29.992 29.762 -0.188 0.000 1.386 88 H HN 0.384 nan 8.280 nan 0.000 0.516 89 S N 0.502 116.129 115.700 -0.120 0.000 2.356 89 S HA -0.131 4.339 4.470 0.000 0.000 0.223 89 S C 2.485 177.000 174.600 -0.142 0.000 1.032 89 S CA 1.073 59.197 58.200 -0.126 0.000 1.005 89 S CB -0.430 62.741 63.200 -0.047 0.000 0.867 89 S HN 0.634 nan 8.310 nan 0.000 0.449 90 A N 1.316 124.071 122.820 -0.108 0.000 1.902 90 A HA -0.158 4.162 4.320 0.000 0.000 0.217 90 A C 2.055 179.578 177.584 -0.102 0.000 1.181 90 A CA 1.740 53.728 52.037 -0.081 0.000 0.623 90 A CB -0.640 18.327 19.000 -0.054 0.000 0.818 90 A HN 0.614 nan 8.150 nan 0.000 0.443 91 E N -0.676 119.440 120.200 -0.141 0.000 2.051 91 E HA -0.171 4.179 4.350 0.000 0.000 0.192 91 E C 1.950 178.446 176.600 -0.174 0.000 0.991 91 E CA 1.721 58.035 56.400 -0.144 0.000 0.799 91 E CB -0.193 29.411 29.700 -0.160 0.000 0.748 91 E HN 0.539 nan 8.360 nan 0.000 0.449 92 T N 1.663 116.049 114.554 -0.280 0.000 2.746 92 T HA -0.170 4.180 4.350 0.000 0.000 0.267 92 T C 1.784 176.406 174.700 -0.129 0.000 1.039 92 T CA 1.171 63.128 62.100 -0.238 0.000 1.142 92 T CB -0.311 68.365 68.868 -0.319 0.000 0.866 92 T HN 0.120 nan 8.240 nan 0.000 0.444 93 L N 1.522 122.678 121.223 -0.111 0.000 2.012 93 L HA 0.003 4.343 4.340 0.000 0.000 0.210 93 L C 2.616 179.455 176.870 -0.051 0.000 1.073 93 L CA 2.065 56.865 54.840 -0.066 0.000 0.748 93 L CB -1.149 40.878 42.059 -0.053 0.000 0.891 93 L HN 0.233 nan 8.230 nan 0.000 0.431 94 A N -0.709 122.081 122.820 -0.051 0.000 1.877 94 A HA -0.152 4.169 4.320 0.000 0.000 0.216 94 A C 2.266 179.834 177.584 -0.028 0.000 1.186 94 A CA 1.888 53.907 52.037 -0.030 0.000 0.620 94 A CB -0.905 18.082 19.000 -0.022 0.000 0.822 94 A HN 0.502 nan 8.150 nan 0.000 0.443 95 L N -0.681 120.517 121.223 -0.042 0.000 2.042 95 L HA -0.175 4.165 4.340 0.000 0.000 0.210 95 L C 2.876 179.728 176.870 -0.029 0.000 1.076 95 L CA 1.547 56.367 54.840 -0.033 0.000 0.749 95 L CB -0.483 41.550 42.059 -0.045 0.000 0.893 95 L HN 0.477 nan 8.230 nan 0.000 0.432 96 S N -0.970 114.708 115.700 -0.037 0.000 2.399 96 S HA -0.183 4.288 4.470 0.000 0.000 0.231 96 S C 1.759 176.345 174.600 -0.024 0.000 1.022 96 S CA 1.210 59.392 58.200 -0.030 0.000 0.983 96 S CB -0.282 62.897 63.200 -0.034 0.000 0.803 96 S HN 0.546 nan 8.310 nan 0.000 0.480 97 C N 1.232 120.518 119.300 -0.024 0.000 2.613 97 C HA 0.494 4.954 4.460 0.000 0.000 0.273 97 C C 1.821 176.800 174.990 -0.018 0.000 1.304 97 C CA -0.149 58.856 59.018 -0.022 0.000 1.702 97 C CB -1.313 26.415 27.740 -0.020 0.000 1.792 97 C HN 0.801 nan 8.230 nan 0.000 0.588 98 G N 0.599 109.391 108.800 -0.014 0.000 2.141 98 G HA2 -0.210 3.750 3.960 0.000 0.000 0.242 98 G HA3 -0.210 3.750 3.960 0.000 0.000 0.242 98 G C -0.053 174.846 174.900 -0.001 0.000 0.982 98 G CA -0.307 44.788 45.100 -0.009 0.000 0.662 98 G HN 0.518 nan 8.290 nan 0.000 0.527 99 L N 0.467 121.690 121.223 0.001 0.000 2.350 99 L HA 0.312 4.652 4.340 0.000 0.000 0.275 99 L C 1.048 177.928 176.870 0.016 0.000 1.099 99 L CA -0.522 54.325 54.840 0.013 0.000 0.808 99 L CB 1.134 43.203 42.059 0.017 0.000 1.149 99 L HN 0.286 nan 8.230 nan 0.000 0.442 100 N N 2.220 120.937 118.700 0.028 0.000 2.807 100 N HA 0.131 4.872 4.740 0.000 0.000 0.259 100 N C -0.955 174.581 175.510 0.043 0.000 1.149 100 N CA -0.500 52.571 53.050 0.035 0.000 1.042 100 N CB 0.536 39.048 38.487 0.043 0.000 1.367 100 N HN 0.283 nan 8.380 nan 0.000 0.516 101 V N 5.519 125.449 119.914 0.027 0.000 2.439 101 V HA 0.032 4.152 4.120 0.000 0.000 0.271 101 V C 1.537 177.650 176.094 0.032 0.000 1.040 101 V CA -0.076 62.239 62.300 0.025 0.000 1.002 101 V CB 0.492 32.312 31.823 -0.006 0.000 1.000 101 V HN 0.577 nan 8.190 nan 0.000 0.477 102 I N 1.080 121.690 120.570 0.068 0.000 3.783 102 I HA 0.455 4.625 4.170 0.000 0.000 0.310 102 I C 0.645 176.772 176.117 0.016 0.000 1.274 102 I CA 0.441 61.806 61.300 0.107 0.000 1.294 102 I CB 0.264 38.399 38.000 0.225 0.000 1.051 102 I HN 0.604 nan 8.210 nan 0.000 0.435 103 N N 0.393 119.049 118.700 -0.073 0.000 3.545 103 N HA 0.290 5.030 4.740 0.000 0.000 0.227 103 N C -1.267 174.114 175.510 -0.215 0.000 1.380 103 N CA 0.254 53.123 53.050 -0.303 0.000 0.892 103 N CB 1.736 39.773 38.487 -0.749 0.000 1.441 103 N HN 0.272 nan 8.380 nan 0.000 0.497 104 T N -1.368 112.959 114.554 -0.378 0.000 2.906 104 T HA 0.830 5.181 4.350 0.000 0.000 0.295 104 T C -1.259 173.134 174.700 -0.511 0.000 1.075 104 T CA -0.476 61.487 62.100 -0.228 0.000 1.005 104 T CB 1.089 69.883 68.868 -0.123 0.000 1.136 104 T HN 0.213 nan 8.240 nan 0.000 0.498 105 F N 0.980 120.901 119.950 -0.049 0.000 2.561 105 F HA 0.517 5.044 4.527 0.000 0.000 0.313 105 F C 0.810 176.612 175.800 0.003 0.000 1.126 105 F CA -0.821 57.163 58.000 -0.026 0.000 0.918 105 F CB 2.460 41.446 39.000 -0.024 0.000 1.199 105 F HN 0.915 nan 8.300 nan 0.000 0.444 106 T N -0.278 114.382 114.554 0.175 0.000 2.910 106 T HA 0.457 4.807 4.350 0.000 0.000 0.293 106 T C -0.301 174.481 174.700 0.137 0.000 1.015 106 T CA -0.793 61.393 62.100 0.144 0.000 1.094 106 T CB 1.240 70.195 68.868 0.144 0.000 0.968 106 T HN 0.524 nan 8.240 nan 0.000 0.521 107 K N 2.221 122.681 120.400 0.101 0.000 2.098 107 K HA 0.503 4.823 4.320 0.000 0.000 0.258 107 K C -2.092 174.546 176.600 0.063 0.000 0.973 107 K CA -2.061 54.270 56.287 0.073 0.000 0.898 107 K CB 0.718 33.249 32.500 0.052 0.000 1.057 107 K HN 0.573 nan 8.250 nan 0.000 0.447 108 P HA 0.100 nan 4.420 nan 0.000 0.274 108 P C -0.548 176.783 177.300 0.053 0.000 1.231 108 P CA -0.393 62.731 63.100 0.040 0.000 0.790 108 P CB 0.549 32.265 31.700 0.027 0.000 0.951 109 I N 2.283 122.879 120.570 0.043 0.000 2.588 109 I HA 0.012 4.182 4.170 0.000 0.000 0.283 109 I C 0.820 176.969 176.117 0.053 0.000 1.119 109 I CA -0.020 61.311 61.300 0.051 0.000 1.419 109 I CB -0.039 37.956 38.000 -0.009 0.000 1.394 109 I HN 0.295 nan 8.210 nan 0.000 0.562 110 N N 5.087 123.844 118.700 0.096 0.000 2.415 110 N HA 0.007 4.747 4.740 0.000 0.000 0.250 110 N C 0.972 176.522 175.510 0.066 0.000 1.127 110 N CA 0.400 53.501 53.050 0.085 0.000 0.945 110 N CB 0.851 39.405 38.487 0.112 0.000 1.196 110 N HN 0.777 nan 8.380 nan 0.000 0.499 111 T N 0.442 115.015 114.554 0.031 0.000 2.904 111 T HA -0.125 4.226 4.350 0.000 0.000 0.267 111 T C 1.370 176.090 174.700 0.033 0.000 1.059 111 T CA 0.938 63.043 62.100 0.008 0.000 1.137 111 T CB -0.030 68.838 68.868 0.000 0.000 0.879 111 T HN 0.609 nan 8.240 nan 0.000 0.467 112 E N 0.814 121.044 120.200 0.050 0.000 2.038 112 E HA -0.141 4.209 4.350 0.000 0.000 0.195 112 E C 2.185 178.847 176.600 0.102 0.000 1.000 112 E CA 1.487 57.925 56.400 0.063 0.000 0.803 112 E CB -0.236 29.497 29.700 0.055 0.000 0.750 112 E HN 0.400 nan 8.360 nan 0.000 0.448 113 V N 1.249 121.246 119.914 0.138 0.000 2.343 113 V HA -0.246 3.875 4.120 0.000 0.000 0.247 113 V C 2.446 178.731 176.094 0.319 0.000 1.051 113 V CA 1.535 63.969 62.300 0.224 0.000 1.036 113 V CB -0.491 31.486 31.823 0.257 0.000 0.654 113 V HN 0.351 nan 8.190 nan 0.000 0.451 114 L N -0.065 121.277 121.223 0.199 0.000 2.056 114 L HA -0.119 4.221 4.340 0.000 0.000 0.207 114 L C 2.439 179.376 176.870 0.111 0.000 1.078 114 L CA 2.395 57.244 54.840 0.015 0.000 0.749 114 L CB -1.031 40.820 42.059 -0.347 0.000 0.901 114 L HN 0.332 nan 8.230 nan 0.000 0.433 115 T N -1.455 113.148 114.554 0.081 0.000 2.708 115 T HA -0.250 4.100 4.350 0.000 0.000 0.266 115 T C 2.045 176.808 174.700 0.104 0.000 1.037 115 T CA 1.567 63.711 62.100 0.074 0.000 1.146 115 T CB -0.889 68.007 68.868 0.047 0.000 0.865 115 T HN 0.595 nan 8.240 nan 0.000 0.435 116 C N 0.901 120.281 119.300 0.134 0.000 2.413 116 C HA -0.087 4.373 4.460 0.000 0.000 0.276 116 C C 2.341 177.447 174.990 0.192 0.000 1.236 116 C CA 0.534 59.637 59.018 0.141 0.000 1.735 116 C CB -1.580 26.247 27.740 0.145 0.000 2.031 116 C HN 0.568 nan 8.230 nan 0.000 0.474 117 F N 1.343 121.384 119.950 0.151 0.000 2.095 117 F HA -0.064 4.463 4.527 0.000 0.000 0.298 117 F C 2.004 177.909 175.800 0.175 0.000 1.104 117 F CA 1.900 60.012 58.000 0.186 0.000 1.232 117 F CB -0.631 38.565 39.000 0.328 0.000 0.987 117 F HN 0.183 nan 8.300 nan 0.000 0.475 118 L N -0.621 120.625 121.223 0.039 0.000 2.083 118 L HA -0.221 4.120 4.340 0.000 0.000 0.209 118 L C 2.313 179.204 176.870 0.035 0.000 1.083 118 L CA 1.639 56.495 54.840 0.026 0.000 0.752 118 L CB -1.249 40.931 42.059 0.201 0.000 0.899 118 L HN 0.161 nan 8.230 nan 0.000 0.433 119 T N -0.440 114.117 114.554 0.004 0.000 2.652 119 T HA -0.215 4.136 4.350 0.000 0.000 0.267 119 T C 2.131 176.789 174.700 -0.070 0.000 1.039 119 T CA 1.907 63.981 62.100 -0.043 0.000 1.153 119 T CB -0.340 68.518 68.868 -0.016 0.000 0.863 119 T HN 0.566 nan 8.240 nan 0.000 0.428 120 S N 1.704 117.362 115.700 -0.069 0.000 2.399 120 S HA -0.056 4.414 4.470 0.000 0.000 0.231 120 S C 2.043 176.574 174.600 -0.116 0.000 1.022 120 S CA 0.803 58.960 58.200 -0.072 0.000 0.983 120 S CB -0.712 62.472 63.200 -0.025 0.000 0.803 120 S HN 0.266 nan 8.310 nan 0.000 0.480 121 L N 1.971 123.059 121.223 -0.224 0.000 2.046 121 L HA 0.018 4.358 4.340 0.000 0.000 0.208 121 L C 2.708 179.601 176.870 0.038 0.000 1.077 121 L CA 2.055 56.796 54.840 -0.166 0.000 0.747 121 L CB -1.308 40.554 42.059 -0.328 0.000 0.896 121 L HN 0.441 nan 8.230 nan 0.000 0.432 122 S N -0.416 115.299 115.700 0.025 0.000 2.356 122 S HA -0.186 4.284 4.470 0.000 0.000 0.223 122 S C 1.826 176.358 174.600 -0.113 0.000 1.032 122 S CA 1.561 59.663 58.200 -0.163 0.000 1.005 122 S CB -0.388 62.524 63.200 -0.480 0.000 0.867 122 S HN 0.628 nan 8.310 nan 0.000 0.449 123 N N 1.588 120.232 118.700 -0.094 0.000 2.289 123 N HA -0.086 4.654 4.740 0.000 0.000 0.184 123 N C 1.478 176.969 175.510 -0.033 0.000 1.016 123 N CA 0.917 53.929 53.050 -0.063 0.000 0.872 123 N CB -0.426 38.031 38.487 -0.051 0.000 0.973 123 N HN 0.683 nan 8.380 nan 0.000 0.433 124 R N 0.173 120.661 120.500 -0.019 0.000 2.449 124 R HA 0.170 4.510 4.340 0.000 0.000 0.262 124 R C -0.120 176.189 176.300 0.015 0.000 1.006 124 R CA -0.209 55.891 56.100 0.000 0.000 1.104 124 R CB 0.164 30.468 30.300 0.007 0.000 1.206 124 R HN -0.016 nan 8.270 nan 0.000 0.538 125 Q N 0.000 119.809 119.800 0.015 0.000 2.315 125 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 125 Q CA 0.000 55.823 55.803 0.033 0.000 1.022 125 Q CB 0.000 28.770 28.738 0.053 0.000 1.108 125 Q HN 0.000 nan 8.270 nan 0.000 0.481