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 2zl0_1_L DATA FIRST_RESID 20 DATA SEQUENCE DIYSRLLKDR IVLLSGEIND SVASSIVAQL LFLEAEDPEK DIGLYINSPG DATA SEQUENCE GVITSGLSIY DTMNFIRPDV STICIGQAAS MGAFLLSCGA KGKRFSLPHS DATA SEQUENCE RIMIHQPLGG AQGQASDIEI ISNEILRLKG LMNSILAQNS GQSLEQIAKD DATA SEQUENCE TDRDFYMSAK EAKEYGLIDK VLQ 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 20 D HA 0.000 nan 4.640 nan 0.000 0.175 20 D C 0.000 176.284 176.300 -0.026 0.000 2.045 20 D CA 0.000 54.004 54.000 0.006 0.000 0.868 20 D CB 0.000 40.827 40.800 0.045 0.000 0.688 21 I N 3.925 124.425 120.570 -0.116 0.000 2.181 21 I HA -0.318 3.852 4.170 0.000 0.000 0.247 21 I C 1.386 177.384 176.117 -0.198 0.000 1.081 21 I CA 1.984 63.159 61.300 -0.209 0.000 1.340 21 I CB -0.289 37.497 38.000 -0.357 0.000 1.036 21 I HN 0.482 nan 8.210 nan 0.000 0.417 22 Y N -0.145 120.143 120.300 -0.019 0.000 2.421 22 Y HA -0.116 4.434 4.550 0.000 0.000 0.292 22 Y C 2.684 178.577 175.900 -0.011 0.000 1.136 22 Y CA 1.285 59.374 58.100 -0.018 0.000 1.255 22 Y CB -0.836 37.615 38.460 -0.014 0.000 0.991 22 Y HN 0.152 nan 8.280 nan 0.000 0.552 23 S N -0.692 115.077 115.700 0.115 0.000 2.395 23 S HA -0.094 4.376 4.470 0.000 0.000 0.225 23 S C 2.121 176.750 174.600 0.047 0.000 1.027 23 S CA 0.364 58.601 58.200 0.061 0.000 0.965 23 S CB -0.074 63.139 63.200 0.023 0.000 0.812 23 S HN 0.247 nan 8.310 nan 0.000 0.482 24 R N 1.717 122.230 120.500 0.022 0.000 2.083 24 R HA 0.021 4.361 4.340 0.000 0.000 0.237 24 R C 2.078 178.396 176.300 0.029 0.000 1.137 24 R CA 1.317 57.425 56.100 0.014 0.000 0.951 24 R CB -1.156 29.135 30.300 -0.015 0.000 0.851 24 R HN 0.419 nan 8.270 nan 0.000 0.434 25 L N 0.478 121.716 121.223 0.025 0.000 2.131 25 L HA -0.211 4.129 4.340 0.000 0.000 0.210 25 L C 2.462 179.377 176.870 0.076 0.000 1.092 25 L CA 0.634 55.495 54.840 0.035 0.000 0.759 25 L CB -0.516 41.557 42.059 0.023 0.000 0.903 25 L HN 0.154 nan 8.230 nan 0.000 0.435 26 L N 0.351 121.634 121.223 0.100 0.000 2.079 26 L HA -0.226 4.114 4.340 0.000 0.000 0.210 26 L C 2.416 179.381 176.870 0.159 0.000 1.081 26 L CA 1.798 56.722 54.840 0.140 0.000 0.752 26 L CB -0.488 41.654 42.059 0.139 0.000 0.896 26 L HN 0.097 nan 8.230 nan 0.000 0.433 27 K N -0.660 119.817 120.400 0.129 0.000 2.281 27 K HA -0.146 4.174 4.320 0.000 0.000 0.203 27 K C 0.683 177.335 176.600 0.087 0.000 1.046 27 K CA 1.304 57.662 56.287 0.118 0.000 0.938 27 K CB -0.130 32.419 32.500 0.082 0.000 0.737 27 K HN 0.341 nan 8.250 nan 0.000 0.458 28 D N 0.195 120.643 120.400 0.080 0.000 2.358 28 D HA 0.074 4.714 4.640 0.000 0.000 0.224 28 D C -0.340 176.010 176.300 0.083 0.000 1.123 28 D CA 0.063 54.104 54.000 0.069 0.000 0.833 28 D CB 0.356 41.191 40.800 0.058 0.000 0.946 28 D HN 0.083 nan 8.370 nan 0.000 0.505 29 R N -0.404 120.152 120.500 0.093 0.000 3.875 29 R HA -0.188 4.152 4.340 0.000 0.000 0.321 29 R C -0.183 176.192 176.300 0.125 0.000 1.196 29 R CA 0.513 56.670 56.100 0.096 0.000 0.868 29 R CB -2.599 27.741 30.300 0.066 0.000 1.333 29 R HN 0.308 nan 8.270 nan 0.000 0.522 30 I N 1.234 121.885 120.570 0.135 0.000 2.359 30 I HA 0.328 4.498 4.170 0.000 0.000 0.294 30 I C 0.399 176.611 176.117 0.157 0.000 0.987 30 I CA -0.880 60.520 61.300 0.167 0.000 1.225 30 I CB 1.966 40.034 38.000 0.113 0.000 1.366 30 I HN -0.216 nan 8.210 nan 0.000 0.466 31 V N 7.332 127.362 119.914 0.192 0.000 2.577 31 V HA 0.367 4.487 4.120 0.000 0.000 0.303 31 V C -0.492 175.706 176.094 0.172 0.000 1.042 31 V CA -0.611 61.780 62.300 0.151 0.000 0.872 31 V CB 1.926 33.825 31.823 0.127 0.000 0.998 31 V HN 0.367 nan 8.190 nan 0.000 0.423 32 L N 5.551 126.839 121.223 0.108 0.000 2.272 32 L HA 0.537 4.877 4.340 0.000 0.000 0.289 32 L C -0.446 176.444 176.870 0.033 0.000 1.032 32 L CA -0.186 54.713 54.840 0.099 0.000 0.810 32 L CB 1.419 43.521 42.059 0.072 0.000 1.205 32 L HN 0.552 nan 8.230 nan 0.000 0.422 33 L N 4.349 125.614 121.223 0.069 0.000 2.313 33 L HA 0.609 4.949 4.340 0.000 0.000 0.273 33 L C -0.004 176.886 176.870 0.033 0.000 1.028 33 L CA 0.077 54.938 54.840 0.035 0.000 0.871 33 L CB 0.645 42.736 42.059 0.053 0.000 1.242 33 L HN 0.654 nan 8.230 nan 0.000 0.434 34 S N 3.149 118.849 115.700 0.000 0.000 2.568 34 S HA 0.999 5.469 4.470 0.000 0.000 0.302 34 S C 0.200 174.800 174.600 -0.000 0.000 1.082 34 S CA 0.095 58.301 58.200 0.011 0.000 1.009 34 S CB 1.692 64.900 63.200 0.013 0.000 1.069 34 S HN 1.783 nan 8.310 nan 0.000 0.500 35 G N 1.567 110.374 108.800 0.011 0.000 2.741 35 G HA2 -0.105 3.855 3.960 0.000 0.000 0.222 35 G HA3 -0.105 3.855 3.960 0.000 0.000 0.222 35 G C -0.768 174.137 174.900 0.008 0.000 1.364 35 G CA -0.472 44.633 45.100 0.008 0.000 0.866 35 G HN 0.910 nan 8.290 nan 0.000 0.555 36 E N -0.365 119.840 120.200 0.007 0.000 2.415 36 E HA 0.272 4.622 4.350 0.000 0.000 0.262 36 E C 0.631 177.235 176.600 0.007 0.000 1.038 36 E CA 0.185 56.590 56.400 0.008 0.000 0.921 36 E CB 0.672 30.377 29.700 0.009 0.000 0.950 36 E HN 0.426 nan 8.360 nan 0.000 0.438 37 I N 3.732 124.308 120.570 0.010 0.000 2.315 37 I HA 0.112 4.282 4.170 0.000 0.000 0.291 37 I C 0.233 176.355 176.117 0.009 0.000 1.006 37 I CA -0.512 60.795 61.300 0.012 0.000 1.265 37 I CB 0.638 38.650 38.000 0.019 0.000 1.387 37 I HN 0.445 nan 8.210 nan 0.000 0.475 38 N N 3.150 121.854 118.700 0.007 0.000 3.102 38 N HA 0.313 5.053 4.740 0.000 0.000 0.299 38 N C 0.005 175.519 175.510 0.006 0.000 1.482 38 N CA -0.762 52.290 53.050 0.005 0.000 0.785 38 N CB 0.507 38.995 38.487 0.002 0.000 1.680 38 N HN 0.203 nan 8.380 nan 0.000 0.594 39 D N -0.319 120.084 120.400 0.004 0.000 2.104 39 D HA -0.182 4.458 4.640 0.000 0.000 0.194 39 D C 1.519 177.822 176.300 0.005 0.000 0.994 39 D CA 1.608 55.611 54.000 0.005 0.000 0.830 39 D CB -0.477 40.325 40.800 0.003 0.000 0.959 39 D HN 0.501 nan 8.370 nan 0.000 0.452 40 S N -0.013 115.688 115.700 0.002 0.000 2.359 40 S HA -0.165 4.305 4.470 0.000 0.000 0.222 40 S C 2.211 176.809 174.600 -0.003 0.000 1.038 40 S CA 1.555 59.754 58.200 -0.001 0.000 1.051 40 S CB -0.445 62.752 63.200 -0.004 0.000 0.944 40 S HN 0.062 nan 8.310 nan 0.000 0.433 41 V N 2.315 122.227 119.914 -0.004 0.000 2.261 41 V HA -0.167 3.953 4.120 0.000 0.000 0.246 41 V C 2.896 178.992 176.094 0.003 0.000 1.047 41 V CA 1.938 64.234 62.300 -0.008 0.000 1.015 41 V CB -1.490 30.329 31.823 -0.007 0.000 0.642 41 V HN 0.646 nan 8.190 nan 0.000 0.446 42 A N -0.332 122.496 122.820 0.013 0.000 1.917 42 A HA -0.254 4.066 4.320 0.000 0.000 0.219 42 A C 2.475 180.075 177.584 0.027 0.000 1.182 42 A CA 2.466 54.518 52.037 0.025 0.000 0.633 42 A CB -0.799 18.218 19.000 0.028 0.000 0.819 42 A HN 0.530 nan 8.150 nan 0.000 0.448 43 S N -0.525 115.186 115.700 0.019 0.000 2.370 43 S HA -0.166 4.304 4.470 0.000 0.000 0.226 43 S C 2.316 176.929 174.600 0.022 0.000 1.033 43 S CA 1.462 59.675 58.200 0.022 0.000 1.011 43 S CB -0.443 62.766 63.200 0.014 0.000 0.852 43 S HN 0.708 nan 8.310 nan 0.000 0.457 44 S N 1.073 116.779 115.700 0.009 0.000 2.370 44 S HA -0.111 4.359 4.470 0.000 0.000 0.226 44 S C 1.810 176.422 174.600 0.019 0.000 1.033 44 S CA 0.999 59.200 58.200 0.002 0.000 1.011 44 S CB -0.427 62.761 63.200 -0.021 0.000 0.852 44 S HN 0.295 nan 8.310 nan 0.000 0.457 45 I N 1.436 122.022 120.570 0.026 0.000 2.099 45 I HA -0.114 4.056 4.170 0.000 0.000 0.239 45 I C 2.506 178.662 176.117 0.065 0.000 1.066 45 I CA 1.043 62.370 61.300 0.046 0.000 1.324 45 I CB -1.792 36.238 38.000 0.050 0.000 1.037 45 I HN 0.177 nan 8.210 nan 0.000 0.401 46 V N 1.515 121.468 119.914 0.066 0.000 2.278 46 V HA -0.346 3.774 4.120 0.000 0.000 0.251 46 V C 2.801 178.950 176.094 0.090 0.000 1.062 46 V CA 2.246 64.595 62.300 0.081 0.000 1.038 46 V CB -1.131 30.736 31.823 0.073 0.000 0.646 46 V HN 0.538 nan 8.190 nan 0.000 0.447 47 A N -1.464 121.403 122.820 0.078 0.000 2.019 47 A HA -0.266 4.054 4.320 0.000 0.000 0.219 47 A C 2.117 179.780 177.584 0.131 0.000 1.164 47 A CA 1.837 53.927 52.037 0.089 0.000 0.644 47 A CB -0.392 18.639 19.000 0.052 0.000 0.805 47 A HN 0.677 nan 8.150 nan 0.000 0.449 48 Q N -0.620 119.251 119.800 0.119 0.000 2.187 48 Q HA 0.074 4.414 4.340 0.000 0.000 0.199 48 Q C 1.940 178.054 176.000 0.189 0.000 0.957 48 Q CA 0.897 56.804 55.803 0.173 0.000 0.857 48 Q CB -0.183 28.628 28.738 0.121 0.000 0.929 48 Q HN 0.680 nan 8.270 nan 0.000 0.453 49 L N 0.143 121.443 121.223 0.128 0.000 2.044 49 L HA -0.155 4.185 4.340 0.000 0.000 0.205 49 L C 2.204 179.120 176.870 0.076 0.000 1.075 49 L CA 0.919 55.815 54.840 0.093 0.000 0.747 49 L CB -0.397 41.711 42.059 0.082 0.000 0.903 49 L HN 0.245 nan 8.230 nan 0.000 0.435 50 L N -1.139 120.143 121.223 0.099 0.000 2.131 50 L HA -0.230 4.110 4.340 0.000 0.000 0.210 50 L C 2.560 179.484 176.870 0.090 0.000 1.092 50 L CA 1.125 56.010 54.840 0.076 0.000 0.759 50 L CB -0.454 41.666 42.059 0.102 0.000 0.903 50 L HN 0.228 nan 8.230 nan 0.000 0.435 51 F N 0.832 120.790 119.950 0.014 0.000 2.128 51 F HA -0.124 4.403 4.527 0.000 0.000 0.295 51 F C 2.113 177.918 175.800 0.008 0.000 1.100 51 F CA 1.341 59.348 58.000 0.011 0.000 1.260 51 F CB -0.171 38.840 39.000 0.018 0.000 1.009 51 F HN -0.144 nan 8.300 nan 0.000 0.476 52 L N 0.007 121.130 121.223 -0.167 0.000 2.291 52 L HA -0.105 4.235 4.340 0.000 0.000 0.214 52 L C 2.400 179.148 176.870 -0.204 0.000 1.120 52 L CA 1.043 55.736 54.840 -0.245 0.000 0.799 52 L CB -0.731 41.309 42.059 -0.032 0.000 0.925 52 L HN 0.235 nan 8.230 nan 0.000 0.446 53 E N 1.075 121.188 120.200 -0.144 0.000 2.112 53 E HA -0.100 4.250 4.350 0.000 0.000 0.190 53 E C 1.855 178.365 176.600 -0.150 0.000 0.979 53 E CA 1.044 57.369 56.400 -0.125 0.000 0.814 53 E CB 0.264 29.901 29.700 -0.104 0.000 0.762 53 E HN 0.389 nan 8.360 nan 0.000 0.460 54 A N 0.635 123.351 122.820 -0.173 0.000 2.302 54 A HA 0.017 4.337 4.320 0.000 0.000 0.219 54 A C 1.490 178.945 177.584 -0.215 0.000 1.243 54 A CA 0.500 52.445 52.037 -0.153 0.000 0.856 54 A CB -0.021 18.922 19.000 -0.096 0.000 0.893 54 A HN 0.127 nan 8.150 nan 0.000 0.491 55 E N -0.293 119.726 120.200 -0.300 0.000 2.539 55 E HA 0.090 4.440 4.350 0.000 0.000 0.215 55 E C -0.705 175.780 176.600 -0.190 0.000 0.965 55 E CA 0.207 56.414 56.400 -0.322 0.000 1.019 55 E CB 0.617 29.960 29.700 -0.596 0.000 1.059 55 E HN 0.183 nan 8.360 nan 0.000 0.496 56 D N -0.754 119.554 120.400 -0.153 0.000 3.017 56 D HA 0.014 4.654 4.640 0.000 0.000 0.153 56 D C -2.419 173.829 176.300 -0.087 0.000 1.112 56 D CA -0.516 53.425 54.000 -0.100 0.000 1.630 56 D CB 0.418 41.169 40.800 -0.082 0.000 1.144 56 D HN -0.099 nan 8.370 nan 0.000 0.770 57 P HA -0.072 nan 4.420 nan 0.000 0.234 57 P C 0.776 178.039 177.300 -0.060 0.000 1.162 57 P CA 0.993 64.046 63.100 -0.079 0.000 0.759 57 P CB 0.561 32.213 31.700 -0.081 0.000 0.813 58 E N -0.895 119.275 120.200 -0.050 0.000 2.288 58 E HA 0.108 4.458 4.350 0.000 0.000 0.200 58 E C 0.599 177.184 176.600 -0.026 0.000 0.880 58 E CA 0.120 56.499 56.400 -0.035 0.000 0.971 58 E CB -0.041 29.642 29.700 -0.030 0.000 0.954 58 E HN -0.075 nan 8.360 nan 0.000 0.489 59 K N 1.897 122.281 120.400 -0.025 0.000 2.451 59 K HA -0.005 4.315 4.320 0.000 0.000 0.280 59 K C -0.643 175.953 176.600 -0.006 0.000 1.020 59 K CA -0.253 56.027 56.287 -0.012 0.000 1.008 59 K CB 0.349 32.842 32.500 -0.012 0.000 0.917 59 K HN 0.083 nan 8.250 nan 0.000 0.478 60 D N 2.696 123.100 120.400 0.007 0.000 2.474 60 D HA -0.049 4.591 4.640 0.000 0.000 0.232 60 D C 0.189 176.504 176.300 0.025 0.000 1.177 60 D CA 0.750 54.758 54.000 0.014 0.000 0.876 60 D CB 0.475 41.291 40.800 0.027 0.000 1.208 60 D HN 0.359 nan 8.370 nan 0.000 0.464 61 I N 0.035 120.620 120.570 0.026 0.000 2.530 61 I HA 0.391 4.561 4.170 0.000 0.000 0.297 61 I C 0.673 176.824 176.117 0.057 0.000 1.011 61 I CA -0.758 60.570 61.300 0.046 0.000 1.107 61 I CB 2.230 40.252 38.000 0.038 0.000 1.285 61 I HN 0.229 nan 8.210 nan 0.000 0.436 62 G N 6.047 114.910 108.800 0.104 0.000 2.588 62 G HA2 0.531 4.491 3.960 0.000 0.000 0.312 62 G HA3 0.531 4.491 3.960 0.000 0.000 0.312 62 G C -1.287 173.715 174.900 0.170 0.000 1.257 62 G CA -0.345 44.826 45.100 0.118 0.000 0.994 62 G HN 0.365 nan 8.290 nan 0.000 0.498 63 L N 3.446 124.714 121.223 0.075 0.000 2.259 63 L HA 0.515 4.855 4.340 0.000 0.000 0.288 63 L C -1.012 175.902 176.870 0.075 0.000 1.051 63 L CA -1.180 53.727 54.840 0.111 0.000 0.824 63 L CB -0.082 42.015 42.059 0.063 0.000 1.206 63 L HN 0.455 nan 8.230 nan 0.000 0.429 64 Y N 5.686 126.021 120.300 0.058 0.000 2.336 64 Y HA 0.448 4.998 4.550 0.000 0.000 0.335 64 Y C 0.250 176.179 175.900 0.048 0.000 1.046 64 Y CA -0.030 58.107 58.100 0.061 0.000 1.198 64 Y CB 0.735 39.239 38.460 0.073 0.000 1.182 64 Y HN 0.418 nan 8.280 nan 0.000 0.502 65 I N 3.854 124.504 120.570 0.133 0.000 2.433 65 I HA 0.309 4.479 4.170 0.000 0.000 0.292 65 I C -0.387 175.782 176.117 0.087 0.000 1.001 65 I CA -0.780 60.575 61.300 0.091 0.000 1.119 65 I CB 1.685 39.711 38.000 0.044 0.000 1.289 65 I HN 0.535 nan 8.210 nan 0.000 0.438 66 N N 4.041 122.786 118.700 0.075 0.000 2.751 66 N HA 0.217 4.957 4.740 0.000 0.000 0.234 66 N C -1.687 173.848 175.510 0.043 0.000 1.403 66 N CA -0.068 53.020 53.050 0.063 0.000 0.747 66 N CB 1.318 39.852 38.487 0.078 0.000 1.326 66 N HN 0.620 nan 8.380 nan 0.000 0.532 67 S N 1.837 117.554 115.700 0.029 0.000 2.549 67 S HA 0.653 5.123 4.470 0.000 0.000 0.280 67 S C -2.366 172.235 174.600 0.003 0.000 1.109 67 S CA -1.244 56.967 58.200 0.018 0.000 0.905 67 S CB 1.803 65.015 63.200 0.020 0.000 1.081 67 S HN 0.266 nan 8.310 nan 0.000 0.477 68 P HA 0.288 nan 4.420 nan 0.000 0.255 68 P C 0.889 178.170 177.300 -0.032 0.000 1.248 68 P CA 0.822 63.914 63.100 -0.013 0.000 0.807 68 P CB -0.201 31.503 31.700 0.007 0.000 1.150 69 G N -0.874 107.917 108.800 -0.016 0.000 2.451 69 G HA2 0.245 4.205 3.960 0.000 0.000 0.208 69 G HA3 0.245 4.205 3.960 0.000 0.000 0.208 69 G C -0.134 174.771 174.900 0.008 0.000 1.248 69 G CA -0.236 44.858 45.100 -0.010 0.000 0.989 69 G HN 0.618 nan 8.290 nan 0.000 0.559 70 G N -2.755 106.054 108.800 0.016 0.000 2.439 70 G HA2 0.496 4.456 3.960 0.000 0.000 0.186 70 G HA3 0.496 4.456 3.960 0.000 0.000 0.186 70 G C -0.399 174.507 174.900 0.011 0.000 1.260 70 G CA 0.614 45.724 45.100 0.016 0.000 1.020 70 G HN 1.896 nan 8.290 nan 0.000 0.470 71 V N 2.516 122.433 119.914 0.004 0.000 2.493 71 V HA 0.104 4.224 4.120 0.000 0.000 0.292 71 V C 2.116 178.198 176.094 -0.019 0.000 1.016 71 V CA 0.638 62.934 62.300 -0.006 0.000 1.097 71 V CB 0.305 32.126 31.823 -0.004 0.000 0.947 71 V HN 0.585 nan 8.190 nan 0.000 0.479 72 I N 4.255 124.804 120.570 -0.035 0.000 2.087 72 I HA -0.293 3.877 4.170 0.000 0.000 0.240 72 I C 2.632 178.709 176.117 -0.068 0.000 1.054 72 I CA 2.277 63.533 61.300 -0.072 0.000 1.311 72 I CB -0.567 37.382 38.000 -0.085 0.000 1.024 72 I HN 0.912 nan 8.210 nan 0.000 0.402 73 T N -2.519 112.010 114.554 -0.042 0.000 2.833 73 T HA -0.113 4.237 4.350 0.000 0.000 0.269 73 T C 1.927 176.624 174.700 -0.005 0.000 1.054 73 T CA 1.499 63.584 62.100 -0.025 0.000 1.135 73 T CB -0.433 68.423 68.868 -0.020 0.000 0.869 73 T HN 0.198 nan 8.240 nan 0.000 0.466 74 S N 1.357 117.055 115.700 -0.003 0.000 2.382 74 S HA 0.077 4.547 4.470 0.000 0.000 0.228 74 S C 2.352 176.969 174.600 0.029 0.000 1.027 74 S CA 1.081 59.288 58.200 0.012 0.000 0.991 74 S CB -0.900 62.306 63.200 0.009 0.000 0.823 74 S HN 0.783 nan 8.310 nan 0.000 0.469 75 G N 0.761 109.573 108.800 0.020 0.000 2.464 75 G HA2 0.021 3.981 3.960 0.000 0.000 0.217 75 G HA3 0.021 3.981 3.960 0.000 0.000 0.217 75 G C 1.242 176.201 174.900 0.098 0.000 1.138 75 G CA 0.087 45.217 45.100 0.050 0.000 0.793 75 G HN 0.414 nan 8.290 nan 0.000 0.539 76 L N 1.560 122.819 121.223 0.060 0.000 2.291 76 L HA -0.037 4.303 4.340 0.000 0.000 0.214 76 L C 3.165 180.146 176.870 0.184 0.000 1.120 76 L CA 1.211 56.145 54.840 0.157 0.000 0.799 76 L CB -0.148 41.953 42.059 0.070 0.000 0.925 76 L HN 0.415 nan 8.230 nan 0.000 0.446 77 S N -0.237 115.522 115.700 0.098 0.000 2.395 77 S HA -0.077 4.393 4.470 0.000 0.000 0.225 77 S C 1.871 176.523 174.600 0.087 0.000 1.027 77 S CA 0.512 58.749 58.200 0.062 0.000 0.965 77 S CB -0.403 62.817 63.200 0.033 0.000 0.812 77 S HN 0.342 nan 8.310 nan 0.000 0.482 78 I N 0.503 121.147 120.570 0.124 0.000 2.252 78 I HA -0.113 4.057 4.170 0.000 0.000 0.245 78 I C 2.601 178.829 176.117 0.184 0.000 1.102 78 I CA 1.681 63.061 61.300 0.133 0.000 1.385 78 I CB -0.522 37.555 38.000 0.128 0.000 1.064 78 I HN 0.333 nan 8.210 nan 0.000 0.414 79 Y N 2.257 122.620 120.300 0.104 0.000 2.089 79 Y HA -0.294 4.256 4.550 0.000 0.000 0.282 79 Y C 2.108 178.068 175.900 0.100 0.000 1.139 79 Y CA 1.709 59.883 58.100 0.123 0.000 1.123 79 Y CB -0.696 37.901 38.460 0.228 0.000 0.980 79 Y HN 0.121 nan 8.280 nan 0.000 0.493 80 D N -0.454 119.808 120.400 -0.230 0.000 2.182 80 D HA -0.142 4.498 4.640 0.000 0.000 0.201 80 D C 2.098 178.335 176.300 -0.104 0.000 0.986 80 D CA 1.898 55.691 54.000 -0.345 0.000 0.847 80 D CB -0.316 40.351 40.800 -0.222 0.000 0.942 80 D HN 0.462 nan 8.370 nan 0.000 0.467 81 T N 0.231 114.794 114.554 0.016 0.000 2.812 81 T HA -0.056 4.294 4.350 0.000 0.000 0.264 81 T C 2.088 176.864 174.700 0.127 0.000 1.042 81 T CA 0.670 62.857 62.100 0.145 0.000 1.140 81 T CB -0.099 68.851 68.868 0.136 0.000 0.870 81 T HN 0.142 nan 8.240 nan 0.000 0.445 82 M N 1.434 121.078 119.600 0.073 0.000 2.144 82 M HA -0.115 4.365 4.480 0.000 0.000 0.260 82 M C 1.763 178.081 176.300 0.030 0.000 1.067 82 M CA 1.309 56.645 55.300 0.060 0.000 1.095 82 M CB -0.301 32.352 32.600 0.089 0.000 1.365 82 M HN 0.124 nan 8.290 nan 0.000 0.406 83 N N -0.908 117.787 118.700 -0.008 0.000 2.392 83 N HA -0.003 4.737 4.740 0.000 0.000 0.177 83 N C 1.318 176.868 175.510 0.065 0.000 1.066 83 N CA 0.583 53.625 53.050 -0.014 0.000 0.895 83 N CB -0.044 38.378 38.487 -0.108 0.000 0.988 83 N HN 0.244 nan 8.380 nan 0.000 0.457 84 F N 2.809 122.706 119.950 -0.088 0.000 2.234 84 F HA 0.152 4.679 4.527 0.000 0.000 0.296 84 F C 1.144 176.920 175.800 -0.040 0.000 1.089 84 F CA 0.013 57.975 58.000 -0.063 0.000 1.343 84 F CB -0.299 38.666 39.000 -0.058 0.000 1.040 84 F HN -0.161 nan 8.300 nan 0.000 0.498 85 I N -1.224 119.285 120.570 -0.102 0.000 3.322 85 I HA 0.213 4.383 4.170 0.000 0.000 0.296 85 I C 1.447 177.482 176.117 -0.137 0.000 1.101 85 I CA -0.611 60.563 61.300 -0.210 0.000 1.166 85 I CB 0.506 38.444 38.000 -0.103 0.000 1.475 85 I HN -0.087 nan 8.210 nan 0.000 0.665 86 R N 0.096 120.519 120.500 -0.127 0.000 2.123 86 R HA 0.261 4.601 4.340 0.000 0.000 0.209 86 R C -1.740 174.526 176.300 -0.057 0.000 1.078 86 R CA -0.198 55.849 56.100 -0.087 0.000 1.028 86 R CB -1.181 29.064 30.300 -0.092 0.000 0.939 86 R HN 0.513 nan 8.270 nan 0.000 0.463 87 P HA -0.071 nan 4.420 nan 0.000 0.265 87 P C -0.974 176.311 177.300 -0.025 0.000 1.187 87 P CA 0.514 63.593 63.100 -0.035 0.000 0.766 87 P CB 0.346 32.027 31.700 -0.033 0.000 0.820 88 D N 1.273 121.661 120.400 -0.020 0.000 2.424 88 D HA 0.064 4.704 4.640 0.000 0.000 0.244 88 D C -0.207 176.080 176.300 -0.021 0.000 1.134 88 D CA 0.334 54.321 54.000 -0.022 0.000 0.881 88 D CB 0.552 41.338 40.800 -0.023 0.000 1.191 88 D HN -0.039 nan 8.370 nan 0.000 0.445 89 V N 2.949 122.848 119.914 -0.026 0.000 2.257 89 V HA 0.096 4.216 4.120 0.000 0.000 0.269 89 V C 0.460 176.516 176.094 -0.063 0.000 1.040 89 V CA -0.734 61.553 62.300 -0.022 0.000 0.813 89 V CB 0.528 32.353 31.823 0.003 0.000 1.065 89 V HN 0.546 nan 8.190 nan 0.000 0.457 90 S N 3.110 118.757 115.700 -0.089 0.000 2.549 90 S HA 0.468 4.938 4.470 0.000 0.000 0.279 90 S C 0.290 174.784 174.600 -0.176 0.000 1.321 90 S CA -0.360 57.725 58.200 -0.192 0.000 1.054 90 S CB 1.004 64.083 63.200 -0.203 0.000 0.899 90 S HN 0.828 nan 8.310 nan 0.000 0.497 91 T N 0.568 114.982 114.554 -0.232 0.000 2.824 91 T HA 0.706 5.056 4.350 0.000 0.000 0.280 91 T C -0.555 174.017 174.700 -0.213 0.000 0.995 91 T CA -0.821 61.174 62.100 -0.175 0.000 1.009 91 T CB 0.439 69.236 68.868 -0.120 0.000 0.955 91 T HN 0.513 nan 8.240 nan 0.000 0.452 92 I N 2.470 122.900 120.570 -0.232 0.000 2.439 92 I HA 0.345 4.515 4.170 0.000 0.000 0.285 92 I C 0.094 176.148 176.117 -0.106 0.000 1.021 92 I CA -0.666 60.503 61.300 -0.218 0.000 1.091 92 I CB 1.614 39.296 38.000 -0.531 0.000 1.242 92 I HN 0.917 nan 8.210 nan 0.000 0.439 93 C N 8.886 128.172 119.300 -0.024 0.000 2.373 93 C HA 0.749 5.209 4.460 0.000 0.000 0.354 93 C C 0.213 175.238 174.990 0.059 0.000 1.249 93 C CA -0.546 58.483 59.018 0.019 0.000 1.784 93 C CB -1.511 26.233 27.740 0.007 0.000 2.408 93 C HN 0.717 nan 8.230 nan 0.000 0.542 94 I N 5.394 126.023 120.570 0.099 0.000 2.465 94 I HA 0.814 4.984 4.170 0.000 0.000 0.291 94 I C 0.571 176.746 176.117 0.097 0.000 1.014 94 I CA 0.363 61.736 61.300 0.122 0.000 1.093 94 I CB 1.692 39.807 38.000 0.191 0.000 1.267 94 I HN 0.959 nan 8.210 nan 0.000 0.431 95 G N 5.332 114.185 108.800 0.087 0.000 4.269 95 G HA2 -0.265 3.695 3.960 0.000 0.000 0.290 95 G HA3 -0.265 3.695 3.960 0.000 0.000 0.290 95 G C -0.119 174.818 174.900 0.061 0.000 1.570 95 G CA 0.627 45.770 45.100 0.073 0.000 1.072 95 G HN 1.246 nan 8.290 nan 0.000 0.681 96 Q N -0.675 119.156 119.800 0.051 0.000 2.511 96 Q HA 0.746 5.086 4.340 0.000 0.000 0.289 96 Q C -1.068 174.943 176.000 0.019 0.000 1.021 96 Q CA -0.363 55.461 55.803 0.035 0.000 0.785 96 Q CB 1.982 30.744 28.738 0.041 0.000 1.472 96 Q HN 2.136 nan 8.270 nan 0.000 0.411 97 A N 0.677 123.493 122.820 -0.007 0.000 2.599 97 A HA 0.787 5.107 4.320 0.000 0.000 0.281 97 A C -1.296 176.249 177.584 -0.065 0.000 1.137 97 A CA 0.036 52.059 52.037 -0.022 0.000 0.767 97 A CB 0.993 19.980 19.000 -0.021 0.000 1.266 97 A HN 0.933 nan 8.150 nan 0.000 0.420 98 A N 1.699 124.470 122.820 -0.082 0.000 2.374 98 A HA 0.915 5.235 4.320 0.000 0.000 0.317 98 A C 0.799 178.262 177.584 -0.202 0.000 1.094 98 A CA 0.353 52.289 52.037 -0.169 0.000 0.765 98 A CB 0.601 19.502 19.000 -0.165 0.000 1.268 98 A HN 2.118 nan 8.150 nan 0.000 0.438 99 S N -0.122 115.370 115.700 -0.346 0.000 4.059 99 S HA -0.327 4.143 4.470 0.000 0.000 0.624 99 S C 1.457 176.009 174.600 -0.081 0.000 2.019 99 S CA 1.736 59.697 58.200 -0.397 0.000 4.197 99 S CB -1.229 61.664 63.200 -0.511 0.000 0.215 99 S HN 1.658 nan 8.310 nan 0.000 0.609 100 M N 2.840 122.429 119.600 -0.019 0.000 2.267 100 M HA 0.017 4.497 4.480 0.000 0.000 0.263 100 M C 1.910 178.259 176.300 0.081 0.000 1.063 100 M CA 2.466 57.794 55.300 0.046 0.000 1.090 100 M CB -1.378 31.226 32.600 0.008 0.000 1.392 100 M HN 0.632 nan 8.290 nan 0.000 0.422 101 G N -0.959 107.851 108.800 0.017 0.000 2.421 101 G HA2 -0.127 3.833 3.960 0.000 0.000 0.216 101 G HA3 -0.127 3.833 3.960 0.000 0.000 0.216 101 G C 1.503 176.412 174.900 0.016 0.000 1.171 101 G CA 0.960 46.069 45.100 0.016 0.000 0.775 101 G HN 0.648 nan 8.290 nan 0.000 0.543 102 A N -0.136 122.680 122.820 -0.007 0.000 2.016 102 A HA 0.249 4.569 4.320 0.000 0.000 0.217 102 A C 2.071 179.654 177.584 -0.001 0.000 1.162 102 A CA 1.121 53.144 52.037 -0.024 0.000 0.662 102 A CB -0.404 18.558 19.000 -0.064 0.000 0.812 102 A HN 0.352 nan 8.150 nan 0.000 0.450 103 F N 0.864 120.767 119.950 -0.079 0.000 2.069 103 F HA -0.178 4.349 4.527 0.000 0.000 0.298 103 F C 1.914 177.649 175.800 -0.109 0.000 1.113 103 F CA 1.902 59.843 58.000 -0.097 0.000 1.214 103 F CB -0.287 38.649 39.000 -0.107 0.000 0.978 103 F HN 0.147 nan 8.300 nan 0.000 0.474 104 L N -0.374 120.893 121.223 0.075 0.000 2.017 104 L HA -0.224 4.116 4.340 0.000 0.000 0.208 104 L C 2.477 179.307 176.870 -0.067 0.000 1.073 104 L CA 1.153 56.005 54.840 0.020 0.000 0.745 104 L CB -0.971 41.152 42.059 0.107 0.000 0.894 104 L HN 0.305 nan 8.230 nan 0.000 0.432 105 L N 0.270 121.458 121.223 -0.059 0.000 2.013 105 L HA -0.256 4.084 4.340 0.000 0.000 0.212 105 L C 2.787 179.584 176.870 -0.121 0.000 1.073 105 L CA 2.407 57.201 54.840 -0.077 0.000 0.753 105 L CB -0.669 41.355 42.059 -0.058 0.000 0.890 105 L HN 0.399 nan 8.230 nan 0.000 0.432 106 S N -2.362 113.241 115.700 -0.161 0.000 2.428 106 S HA -0.167 4.303 4.470 0.000 0.000 0.230 106 S C 1.884 176.358 174.600 -0.210 0.000 1.014 106 S CA 0.887 58.979 58.200 -0.179 0.000 0.957 106 S CB -1.579 61.503 63.200 -0.198 0.000 0.784 106 S HN 0.548 nan 8.310 nan 0.000 0.499 107 C N 2.657 121.799 119.300 -0.263 0.000 2.525 107 C HA 0.365 4.825 4.460 0.000 0.000 0.279 107 C C 1.783 176.742 174.990 -0.051 0.000 1.437 107 C CA -0.723 58.192 59.018 -0.172 0.000 1.704 107 C CB -2.240 25.407 27.740 -0.155 0.000 1.672 107 C HN 0.720 nan 8.230 nan 0.000 0.582 108 G N 0.269 109.011 108.800 -0.096 0.000 2.699 108 G HA2 0.420 4.380 3.960 0.000 0.000 0.246 108 G HA3 0.420 4.380 3.960 0.000 0.000 0.246 108 G C 0.200 175.039 174.900 -0.101 0.000 1.219 108 G CA 0.135 45.174 45.100 -0.102 0.000 0.866 108 G HN 0.644 nan 8.290 nan 0.000 0.572 109 A N 0.400 123.152 122.820 -0.113 0.000 2.566 109 A HA 0.243 4.563 4.320 0.000 0.000 0.245 109 A C 0.991 178.504 177.584 -0.118 0.000 1.056 109 A CA 0.140 52.119 52.037 -0.097 0.000 0.757 109 A CB -0.056 18.885 19.000 -0.099 0.000 0.979 109 A HN 0.761 nan 8.150 nan 0.000 0.508 110 K N 2.456 122.810 120.400 -0.077 0.000 2.440 110 K HA 0.187 4.507 4.320 0.000 0.000 0.275 110 K C 1.245 177.801 176.600 -0.074 0.000 1.082 110 K CA 1.168 57.414 56.287 -0.069 0.000 1.135 110 K CB -0.427 32.049 32.500 -0.040 0.000 0.864 110 K HN 1.677 nan 8.250 nan 0.000 0.479 111 G N 3.965 112.714 108.800 -0.086 0.000 2.217 111 G HA2 -0.270 3.690 3.960 0.000 0.000 0.246 111 G HA3 -0.270 3.690 3.960 0.000 0.000 0.246 111 G C 0.257 175.077 174.900 -0.133 0.000 0.990 111 G CA 0.375 45.442 45.100 -0.055 0.000 0.627 111 G HN 0.656 nan 8.290 nan 0.000 0.522 112 K N 0.363 120.576 120.400 -0.312 0.000 2.861 112 K HA 0.313 4.633 4.320 0.000 0.000 0.210 112 K C 0.390 176.345 176.600 -1.076 0.000 1.112 112 K CA -0.392 55.469 56.287 -0.709 0.000 1.076 112 K CB 0.682 32.972 32.500 -0.349 0.000 0.853 112 K HN 0.190 nan 8.250 nan 0.000 0.463 113 R N 0.966 120.966 120.500 -0.834 0.000 2.215 113 R HA 0.356 4.696 4.340 0.000 0.000 0.336 113 R C -0.867 175.154 176.300 -0.467 0.000 0.996 113 R CA -0.334 55.434 56.100 -0.553 0.000 0.847 113 R CB 0.492 30.642 30.300 -0.250 0.000 1.127 113 R HN -0.056 nan 8.270 nan 0.000 0.465 114 F N -0.271 119.633 119.950 -0.076 0.000 2.661 114 F HA 0.658 5.186 4.527 0.000 0.000 0.347 114 F C 0.408 176.163 175.800 -0.075 0.000 1.086 114 F CA -1.272 56.684 58.000 -0.073 0.000 1.016 114 F CB 1.802 40.752 39.000 -0.085 0.000 1.368 114 F HN 0.267 nan 8.300 nan 0.000 0.505 115 S N 0.127 115.930 115.700 0.171 0.000 2.556 115 S HA 0.597 5.067 4.470 0.000 0.000 0.280 115 S C -1.442 173.183 174.600 0.041 0.000 1.141 115 S CA -0.747 57.494 58.200 0.069 0.000 0.883 115 S CB 0.602 63.823 63.200 0.036 0.000 1.103 115 S HN 0.593 nan 8.310 nan 0.000 0.453 116 L N 4.866 126.113 121.223 0.039 0.000 2.453 116 L HA 0.365 4.705 4.340 0.000 0.000 0.261 116 L C -0.935 175.918 176.870 -0.028 0.000 1.179 116 L CA -1.890 52.966 54.840 0.027 0.000 0.813 116 L CB 0.476 42.581 42.059 0.076 0.000 1.110 116 L HN 0.599 nan 8.230 nan 0.000 0.466 117 P HA -0.221 nan 4.420 nan 0.000 0.217 117 P C 0.784 177.794 177.300 -0.484 0.000 1.151 117 P CA 1.750 64.662 63.100 -0.313 0.000 0.849 117 P CB 0.031 31.480 31.700 -0.418 0.000 0.787 118 H N -1.596 117.483 119.070 0.014 0.000 2.520 118 H HA 0.293 4.849 4.556 0.000 0.000 0.284 118 H C 0.466 175.803 175.328 0.015 0.000 1.037 118 H CA -0.179 55.876 56.048 0.011 0.000 1.168 118 H CB 0.163 29.932 29.762 0.011 0.000 1.497 118 H HN 0.097 nan 8.280 nan 0.000 0.547 119 S N 1.553 117.291 115.700 0.063 0.000 2.562 119 S HA 0.121 4.591 4.470 0.000 0.000 0.281 119 S C 0.808 175.427 174.600 0.031 0.000 1.333 119 S CA -0.197 58.035 58.200 0.054 0.000 1.052 119 S CB 1.528 64.751 63.200 0.038 0.000 0.884 119 S HN 0.389 nan 8.310 nan 0.000 0.506 120 R N 2.028 122.551 120.500 0.038 0.000 2.486 120 R HA 0.613 4.953 4.340 0.000 0.000 0.286 120 R C -0.926 175.374 176.300 -0.000 0.000 0.999 120 R CA -0.408 55.712 56.100 0.034 0.000 0.993 120 R CB 0.516 30.860 30.300 0.073 0.000 1.084 120 R HN 0.594 nan 8.270 nan 0.000 0.487 121 I N 4.077 124.623 120.570 -0.040 0.000 2.582 121 I HA 0.405 4.575 4.170 0.000 0.000 0.292 121 I C -0.681 175.316 176.117 -0.199 0.000 1.066 121 I CA -0.832 60.407 61.300 -0.102 0.000 1.053 121 I CB 2.206 40.145 38.000 -0.103 0.000 1.241 121 I HN 0.491 nan 8.210 nan 0.000 0.421 122 M N 7.839 127.289 119.600 -0.248 0.000 2.284 122 M HA 0.513 4.993 4.480 0.000 0.000 0.281 122 M C -1.722 174.393 176.300 -0.309 0.000 1.083 122 M CA -0.443 54.617 55.300 -0.401 0.000 0.965 122 M CB 2.306 34.473 32.600 -0.723 0.000 1.717 122 M HN 0.589 nan 8.290 nan 0.000 0.479 123 I N 2.061 122.511 120.570 -0.201 0.000 2.750 123 I HA 0.803 4.973 4.170 0.000 0.000 0.308 123 I C -0.743 175.392 176.117 0.030 0.000 1.016 123 I CA -0.485 60.773 61.300 -0.070 0.000 1.098 123 I CB 2.260 40.280 38.000 0.033 0.000 1.279 123 I HN 0.960 nan 8.210 nan 0.000 0.454 124 H N 1.655 120.716 119.070 -0.015 0.000 2.888 124 H HA 0.380 4.936 4.556 0.000 0.000 0.267 124 H C -1.774 173.547 175.328 -0.012 0.000 1.482 124 H CA -1.170 54.868 56.048 -0.017 0.000 1.165 124 H CB 1.143 30.882 29.762 -0.039 0.000 1.866 124 H HN 0.782 nan 8.280 nan 0.000 0.599 125 Q N 0.609 120.326 119.800 -0.139 0.000 2.215 125 Q HA 0.568 4.908 4.340 0.000 0.000 0.256 125 Q C -2.805 172.919 176.000 -0.460 0.000 0.972 125 Q CA -2.025 53.655 55.803 -0.205 0.000 0.889 125 Q CB 1.895 30.555 28.738 -0.131 0.000 1.281 125 Q HN 0.324 nan 8.270 nan 0.000 0.456 126 P HA 0.010 nan 4.420 nan 0.000 0.267 126 P C -1.123 176.042 177.300 -0.226 0.000 1.201 126 P CA 0.232 63.204 63.100 -0.213 0.000 0.775 126 P CB 0.410 32.037 31.700 -0.121 0.000 0.854 127 L N 1.110 122.237 121.223 -0.160 0.000 2.354 127 L HA 0.861 5.201 4.340 0.000 0.000 0.269 127 L C 0.761 177.594 176.870 -0.061 0.000 1.005 127 L CA -0.144 54.632 54.840 -0.107 0.000 0.819 127 L CB 2.262 44.277 42.059 -0.073 0.000 1.311 127 L HN 0.564 nan 8.230 nan 0.000 0.423 128 G N 0.128 108.900 108.800 -0.046 0.000 2.634 128 G HA2 0.710 4.670 3.960 0.000 0.000 0.309 128 G HA3 0.710 4.670 3.960 0.000 0.000 0.309 128 G C -1.577 173.308 174.900 -0.024 0.000 1.299 128 G CA -0.095 44.985 45.100 -0.033 0.000 0.798 128 G HN 0.846 nan 8.290 nan 0.000 0.490 129 G N -1.722 107.065 108.800 -0.020 0.000 2.742 129 G HA2 0.839 4.799 3.960 0.000 0.000 0.296 129 G HA3 0.839 4.799 3.960 0.000 0.000 0.296 129 G C -1.245 173.646 174.900 -0.015 0.000 1.436 129 G CA 0.474 45.565 45.100 -0.016 0.000 0.928 129 G HN 1.844 nan 8.290 nan 0.000 0.520 130 A N 0.826 123.638 122.820 -0.013 0.000 2.488 130 A HA 0.835 5.155 4.320 0.000 0.000 0.295 130 A C -0.854 176.724 177.584 -0.009 0.000 1.045 130 A CA -0.485 51.545 52.037 -0.012 0.000 0.703 130 A CB 2.078 21.071 19.000 -0.013 0.000 1.271 130 A HN 0.776 nan 8.150 nan 0.000 0.400 131 Q N 1.256 121.052 119.800 -0.008 0.000 2.372 131 Q HA 0.659 4.999 4.340 0.000 0.000 0.273 131 Q C 0.090 176.086 176.000 -0.006 0.000 1.078 131 Q CA 0.212 56.011 55.803 -0.007 0.000 0.806 131 Q CB 2.296 31.031 28.738 -0.006 0.000 1.332 131 Q HN 2.261 nan 8.270 nan 0.000 0.435 132 G N 1.664 110.461 108.800 -0.006 0.000 2.265 132 G HA2 -0.147 3.813 3.960 0.000 0.000 0.246 132 G HA3 -0.147 3.813 3.960 0.000 0.000 0.246 132 G C -1.301 173.596 174.900 -0.005 0.000 1.299 132 G CA -0.911 44.185 45.100 -0.005 0.000 1.117 132 G HN 0.572 nan 8.290 nan 0.000 0.485 133 Q N 0.305 120.102 119.800 -0.005 0.000 2.361 133 Q HA 0.436 4.776 4.340 0.000 0.000 0.276 133 Q C 1.779 177.776 176.000 -0.006 0.000 1.022 133 Q CA 0.294 56.094 55.803 -0.005 0.000 0.898 133 Q CB 1.265 30.000 28.738 -0.005 0.000 1.246 133 Q HN 1.217 nan 8.270 nan 0.000 0.410 134 A N 2.148 124.965 122.820 -0.005 0.000 2.009 134 A HA -0.263 4.057 4.320 0.000 0.000 0.222 134 A C 2.151 179.731 177.584 -0.006 0.000 1.175 134 A CA 2.366 54.399 52.037 -0.006 0.000 0.651 134 A CB -0.547 18.449 19.000 -0.005 0.000 0.815 134 A HN 0.751 nan 8.150 nan 0.000 0.459 135 S N -0.783 114.914 115.700 -0.006 0.000 2.414 135 S HA -0.111 4.359 4.470 0.000 0.000 0.227 135 S C 1.394 175.990 174.600 -0.007 0.000 1.022 135 S CA 1.259 59.455 58.200 -0.006 0.000 0.958 135 S CB -0.386 62.811 63.200 -0.005 0.000 0.797 135 S HN 0.580 nan 8.310 nan 0.000 0.493 136 D N 0.894 121.289 120.400 -0.007 0.000 2.289 136 D HA 0.129 4.769 4.640 0.000 0.000 0.207 136 D C 1.730 178.025 176.300 -0.009 0.000 0.966 136 D CA 0.554 54.550 54.000 -0.008 0.000 0.868 136 D CB -0.066 40.730 40.800 -0.007 0.000 0.943 136 D HN 0.465 nan 8.370 nan 0.000 0.514 137 I N 1.024 121.588 120.570 -0.009 0.000 2.333 137 I HA -0.158 4.012 4.170 0.000 0.000 0.246 137 I C 2.493 178.603 176.117 -0.011 0.000 1.106 137 I CA 0.744 62.038 61.300 -0.010 0.000 1.411 137 I CB -0.018 37.976 38.000 -0.009 0.000 1.082 137 I HN -0.086 nan 8.210 nan 0.000 0.420 138 E N 1.640 121.834 120.200 -0.010 0.000 2.110 138 E HA -0.231 4.119 4.350 0.000 0.000 0.193 138 E C 2.310 178.904 176.600 -0.011 0.000 0.988 138 E CA 1.370 57.764 56.400 -0.010 0.000 0.804 138 E CB 0.001 29.696 29.700 -0.009 0.000 0.745 138 E HN 0.462 nan 8.360 nan 0.000 0.458 139 I N 0.637 121.200 120.570 -0.011 0.000 2.202 139 I HA -0.271 3.899 4.170 0.000 0.000 0.242 139 I C 2.381 178.490 176.117 -0.013 0.000 1.091 139 I CA 0.978 62.271 61.300 -0.011 0.000 1.368 139 I CB -0.151 37.843 38.000 -0.010 0.000 1.058 139 I HN 0.203 nan 8.210 nan 0.000 0.410 140 I N -0.261 120.300 120.570 -0.014 0.000 2.315 140 I HA -0.289 3.881 4.170 0.000 0.000 0.248 140 I C 2.733 178.838 176.117 -0.019 0.000 1.117 140 I CA 1.215 62.505 61.300 -0.016 0.000 1.404 140 I CB -0.289 37.702 38.000 -0.016 0.000 1.071 140 I HN 0.192 nan 8.210 nan 0.000 0.419 141 S N 0.949 116.638 115.700 -0.018 0.000 2.382 141 S HA -0.163 4.307 4.470 0.000 0.000 0.228 141 S C 1.885 176.473 174.600 -0.021 0.000 1.027 141 S CA 1.502 59.690 58.200 -0.020 0.000 0.991 141 S CB -0.258 62.931 63.200 -0.018 0.000 0.823 141 S HN 0.416 nan 8.310 nan 0.000 0.469 142 N N 1.037 119.726 118.700 -0.018 0.000 2.244 142 N HA -0.077 4.663 4.740 0.000 0.000 0.183 142 N C 1.734 177.233 175.510 -0.019 0.000 1.016 142 N CA 1.224 54.264 53.050 -0.017 0.000 0.866 142 N CB -0.459 38.020 38.487 -0.013 0.000 0.980 142 N HN 0.559 nan 8.380 nan 0.000 0.430 143 E N 1.200 121.388 120.200 -0.020 0.000 2.072 143 E HA -0.022 4.328 4.350 0.000 0.000 0.191 143 E C 1.875 178.458 176.600 -0.029 0.000 0.985 143 E CA 0.565 56.952 56.400 -0.022 0.000 0.801 143 E CB -0.222 29.466 29.700 -0.021 0.000 0.750 143 E HN 0.097 nan 8.360 nan 0.000 0.452 144 I N 0.555 121.107 120.570 -0.031 0.000 2.179 144 I HA -0.225 3.945 4.170 0.000 0.000 0.242 144 I C 2.216 178.308 176.117 -0.042 0.000 1.088 144 I CA 1.139 62.415 61.300 -0.040 0.000 1.357 144 I CB -0.770 37.205 38.000 -0.041 0.000 1.051 144 I HN 0.255 nan 8.210 nan 0.000 0.409 145 L N -0.228 120.975 121.223 -0.034 0.000 2.131 145 L HA -0.213 4.127 4.340 0.000 0.000 0.210 145 L C 2.709 179.563 176.870 -0.026 0.000 1.092 145 L CA 1.123 55.945 54.840 -0.030 0.000 0.759 145 L CB -0.579 41.465 42.059 -0.024 0.000 0.903 145 L HN 0.190 nan 8.230 nan 0.000 0.435 146 R N 0.389 120.874 120.500 -0.024 0.000 2.066 146 R HA -0.113 4.227 4.340 0.000 0.000 0.232 146 R C 2.311 178.596 176.300 -0.025 0.000 1.131 146 R CA 1.246 57.334 56.100 -0.020 0.000 0.955 146 R CB -0.162 30.128 30.300 -0.017 0.000 0.851 146 R HN 0.277 nan 8.270 nan 0.000 0.432 147 L N 0.798 121.999 121.223 -0.038 0.000 2.275 147 L HA -0.139 4.201 4.340 0.000 0.000 0.215 147 L C 2.551 179.382 176.870 -0.066 0.000 1.119 147 L CA 1.121 55.927 54.840 -0.057 0.000 0.790 147 L CB -0.268 41.750 42.059 -0.069 0.000 0.919 147 L HN 0.267 nan 8.230 nan 0.000 0.443 148 K N 0.181 120.550 120.400 -0.052 0.000 2.031 148 K HA -0.114 4.206 4.320 0.000 0.000 0.205 148 K C 2.014 178.600 176.600 -0.023 0.000 1.049 148 K CA 1.372 57.631 56.287 -0.047 0.000 0.939 148 K CB -0.244 32.228 32.500 -0.046 0.000 0.717 148 K HN 0.256 nan 8.250 nan 0.000 0.438 149 G N 1.573 110.364 108.800 -0.014 0.000 2.408 149 G HA2 -0.216 3.744 3.960 0.000 0.000 0.217 149 G HA3 -0.216 3.744 3.960 0.000 0.000 0.217 149 G C 1.411 176.319 174.900 0.015 0.000 1.150 149 G CA 0.671 45.772 45.100 0.002 0.000 0.776 149 G HN 0.315 nan 8.290 nan 0.000 0.542 150 L N 0.470 121.697 121.223 0.007 0.000 2.042 150 L HA 0.056 4.396 4.340 0.000 0.000 0.210 150 L C 2.651 179.551 176.870 0.050 0.000 1.076 150 L CA 1.771 56.625 54.840 0.025 0.000 0.749 150 L CB -0.356 41.708 42.059 0.008 0.000 0.893 150 L HN 0.240 nan 8.230 nan 0.000 0.432 151 M N -1.083 118.525 119.600 0.012 0.000 2.388 151 M HA -0.059 4.421 4.480 0.000 0.000 0.265 151 M C 1.720 178.131 176.300 0.185 0.000 1.088 151 M CA 0.701 56.046 55.300 0.075 0.000 1.134 151 M CB -0.447 32.053 32.600 -0.166 0.000 1.384 151 M HN 0.302 nan 8.290 nan 0.000 0.447 152 N N 0.361 119.119 118.700 0.097 0.000 2.142 152 N HA -0.118 4.622 4.740 0.000 0.000 0.186 152 N C 1.830 177.393 175.510 0.088 0.000 1.023 152 N CA 1.389 54.494 53.050 0.093 0.000 0.852 152 N CB -0.458 38.059 38.487 0.052 0.000 0.998 152 N HN 0.235 nan 8.380 nan 0.000 0.424 153 S N 1.182 116.928 115.700 0.075 0.000 2.359 153 S HA -0.082 4.388 4.470 0.000 0.000 0.223 153 S C 1.968 176.610 174.600 0.071 0.000 1.039 153 S CA 0.959 59.196 58.200 0.063 0.000 1.042 153 S CB -0.281 62.956 63.200 0.061 0.000 0.915 153 S HN 0.253 nan 8.310 nan 0.000 0.439 154 I N 0.573 121.212 120.570 0.114 0.000 2.394 154 I HA -0.100 4.070 4.170 0.000 0.000 0.251 154 I C 2.157 178.260 176.117 -0.023 0.000 1.136 154 I CA 0.556 61.900 61.300 0.073 0.000 1.425 154 I CB -0.289 37.803 38.000 0.153 0.000 1.079 154 I HN 0.297 nan 8.210 nan 0.000 0.425 155 L N 0.862 122.109 121.223 0.040 0.000 2.141 155 L HA -0.122 4.218 4.340 0.000 0.000 0.209 155 L C 2.616 179.495 176.870 0.016 0.000 1.094 155 L CA 1.857 56.700 54.840 0.006 0.000 0.763 155 L CB -0.867 41.257 42.059 0.108 0.000 0.908 155 L HN 0.178 nan 8.230 nan 0.000 0.437 156 A N -1.347 121.488 122.820 0.024 0.000 1.872 156 A HA -0.211 4.109 4.320 0.000 0.000 0.214 156 A C 2.157 179.731 177.584 -0.017 0.000 1.187 156 A CA 1.372 53.411 52.037 0.004 0.000 0.614 156 A CB -0.382 18.624 19.000 0.009 0.000 0.826 156 A HN 0.534 nan 8.150 nan 0.000 0.442 157 Q N -0.319 119.474 119.800 -0.012 0.000 2.084 157 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 157 Q C 1.776 177.756 176.000 -0.035 0.000 0.978 157 Q CA 1.502 57.295 55.803 -0.016 0.000 0.844 157 Q CB -0.326 28.413 28.738 0.001 0.000 0.898 157 Q HN 0.619 nan 8.270 nan 0.000 0.426 158 N N 0.271 118.937 118.700 -0.058 0.000 2.289 158 N HA -0.123 4.617 4.740 0.000 0.000 0.184 158 N C 1.625 177.101 175.510 -0.057 0.000 1.016 158 N CA 1.676 54.677 53.050 -0.081 0.000 0.872 158 N CB -0.036 38.355 38.487 -0.159 0.000 0.973 158 N HN 0.293 nan 8.380 nan 0.000 0.433 159 S N -2.591 113.083 115.700 -0.042 0.000 2.520 159 S HA 0.323 4.793 4.470 0.000 0.000 0.219 159 S C 1.338 175.886 174.600 -0.086 0.000 1.028 159 S CA 0.319 58.491 58.200 -0.047 0.000 0.921 159 S CB 0.544 63.732 63.200 -0.020 0.000 0.844 159 S HN 0.315 nan 8.310 nan 0.000 0.495 160 G N 1.424 110.180 108.800 -0.073 0.000 2.149 160 G HA2 -0.173 3.787 3.960 0.000 0.000 0.235 160 G HA3 -0.173 3.787 3.960 0.000 0.000 0.235 160 G C -0.288 174.548 174.900 -0.106 0.000 1.018 160 G CA -0.021 45.034 45.100 -0.075 0.000 0.728 160 G HN 0.525 nan 8.290 nan 0.000 0.508 161 Q N 0.354 120.078 119.800 -0.126 0.000 2.226 161 Q HA 0.590 4.930 4.340 0.000 0.000 0.256 161 Q C 0.769 176.723 176.000 -0.077 0.000 0.962 161 Q CA 0.112 55.823 55.803 -0.153 0.000 0.887 161 Q CB 1.770 30.359 28.738 -0.250 0.000 1.282 161 Q HN 0.771 nan 8.270 nan 0.000 0.449 162 S N 0.643 116.305 115.700 -0.063 0.000 2.562 162 S HA 0.016 4.486 4.470 0.000 0.000 0.281 162 S C 1.161 175.750 174.600 -0.019 0.000 1.333 162 S CA -0.573 57.606 58.200 -0.035 0.000 1.052 162 S CB 0.521 63.703 63.200 -0.030 0.000 0.884 162 S HN 0.645 nan 8.310 nan 0.000 0.506 163 L N 1.882 123.101 121.223 -0.008 0.000 2.089 163 L HA -0.136 4.204 4.340 0.000 0.000 0.213 163 L C 2.383 179.254 176.870 0.002 0.000 1.079 163 L CA 2.389 57.231 54.840 0.004 0.000 0.758 163 L CB -1.076 40.986 42.059 0.006 0.000 0.891 163 L HN 1.011 nan 8.230 nan 0.000 0.433 164 E N -1.282 118.915 120.200 -0.006 0.000 2.106 164 E HA -0.294 4.056 4.350 0.000 0.000 0.192 164 E C 2.153 178.745 176.600 -0.012 0.000 0.984 164 E CA 1.066 57.461 56.400 -0.009 0.000 0.806 164 E CB -0.053 29.640 29.700 -0.012 0.000 0.750 164 E HN 0.633 nan 8.360 nan 0.000 0.458 165 Q N 0.220 120.011 119.800 -0.014 0.000 2.172 165 Q HA -0.092 4.248 4.340 0.000 0.000 0.200 165 Q C 1.830 177.838 176.000 0.012 0.000 0.964 165 Q CA 1.080 56.874 55.803 -0.014 0.000 0.855 165 Q CB 0.012 28.730 28.738 -0.033 0.000 0.918 165 Q HN 0.291 nan 8.270 nan 0.000 0.444 166 I N 0.419 121.007 120.570 0.031 0.000 2.133 166 I HA -0.147 4.023 4.170 0.000 0.000 0.238 166 I C 2.194 178.325 176.117 0.023 0.000 1.074 166 I CA 1.397 62.738 61.300 0.069 0.000 1.342 166 I CB -1.780 36.266 38.000 0.077 0.000 1.053 166 I HN 0.303 nan 8.210 nan 0.000 0.404 167 A N 0.804 123.630 122.820 0.010 0.000 1.997 167 A HA -0.289 4.031 4.320 0.000 0.000 0.221 167 A C 2.435 180.002 177.584 -0.029 0.000 1.172 167 A CA 2.300 54.333 52.037 -0.005 0.000 0.645 167 A CB -0.709 18.288 19.000 -0.006 0.000 0.813 167 A HN 0.500 nan 8.150 nan 0.000 0.454 168 K N -0.846 119.529 120.400 -0.041 0.000 2.103 168 K HA -0.137 4.183 4.320 0.000 0.000 0.204 168 K C 0.732 177.252 176.600 -0.135 0.000 1.052 168 K CA 1.481 57.727 56.287 -0.069 0.000 0.945 168 K CB -0.113 32.350 32.500 -0.061 0.000 0.722 168 K HN 0.362 nan 8.250 nan 0.000 0.443 169 D N 0.128 120.415 120.400 -0.190 0.000 2.323 169 D HA -0.062 4.578 4.640 0.000 0.000 0.209 169 D C 1.296 177.411 176.300 -0.308 0.000 0.973 169 D CA 1.197 54.927 54.000 -0.449 0.000 0.874 169 D CB 0.510 40.909 40.800 -0.668 0.000 0.930 169 D HN 0.417 nan 8.370 nan 0.000 0.521 170 T N -2.412 112.081 114.554 -0.102 0.000 3.105 170 T HA 0.031 4.381 4.350 0.000 0.000 0.253 170 T C 1.217 175.919 174.700 0.003 0.000 1.047 170 T CA -0.210 61.890 62.100 0.000 0.000 0.944 170 T CB 0.509 69.409 68.868 0.055 0.000 1.016 170 T HN -0.244 nan 8.240 nan 0.000 0.544 171 D N 1.791 122.174 120.400 -0.029 0.000 2.182 171 D HA -0.060 4.580 4.640 0.000 0.000 0.201 171 D C 0.890 177.190 176.300 -0.001 0.000 0.986 171 D CA 1.075 55.062 54.000 -0.022 0.000 0.847 171 D CB 0.277 41.060 40.800 -0.028 0.000 0.942 171 D HN 0.434 nan 8.370 nan 0.000 0.467 172 R N -0.081 120.434 120.500 0.026 0.000 2.808 172 R HA 0.235 4.575 4.340 0.000 0.000 0.272 172 R C -1.129 175.241 176.300 0.116 0.000 0.995 172 R CA -0.900 55.239 56.100 0.066 0.000 0.917 172 R CB 1.217 31.558 30.300 0.069 0.000 1.217 172 R HN -0.006 nan 8.270 nan 0.000 0.471 173 D N 1.662 122.149 120.400 0.145 0.000 2.586 173 D HA -0.098 4.542 4.640 0.000 0.000 0.234 173 D C -0.691 175.701 176.300 0.154 0.000 1.132 173 D CA 1.055 55.114 54.000 0.098 0.000 0.860 173 D CB 0.206 41.048 40.800 0.070 0.000 1.159 173 D HN 0.163 nan 8.370 nan 0.000 0.490 174 F N 4.441 124.294 119.950 -0.162 0.000 2.311 174 F HA 0.240 4.767 4.527 0.000 0.000 0.371 174 F C -1.133 174.539 175.800 -0.213 0.000 1.083 174 F CA -1.088 56.842 58.000 -0.117 0.000 1.113 174 F CB -0.082 38.839 39.000 -0.132 0.000 1.349 174 F HN 0.136 nan 8.300 nan 0.000 0.470 175 Y N 6.356 126.505 120.300 -0.251 0.000 2.299 175 Y HA 0.573 5.123 4.550 0.000 0.000 0.326 175 Y C 0.446 176.049 175.900 -0.495 0.000 1.164 175 Y CA -0.462 57.455 58.100 -0.306 0.000 1.234 175 Y CB 1.160 39.530 38.460 -0.150 0.000 1.219 175 Y HN 0.577 nan 8.280 nan 0.000 0.497 176 M N 0.282 119.729 119.600 -0.255 0.000 2.534 176 M HA 0.599 5.079 4.480 0.000 0.000 0.280 176 M C -0.968 175.251 176.300 -0.135 0.000 1.217 176 M CA -0.998 54.137 55.300 -0.274 0.000 0.893 176 M CB 2.045 34.366 32.600 -0.465 0.000 1.730 176 M HN 0.498 nan 8.290 nan 0.000 0.483 177 S N 1.455 117.099 115.700 -0.094 0.000 2.634 177 S HA 0.660 5.130 4.470 0.000 0.000 0.261 177 S C 1.186 175.752 174.600 -0.057 0.000 1.271 177 S CA -0.123 58.043 58.200 -0.057 0.000 0.985 177 S CB 1.214 64.387 63.200 -0.045 0.000 0.968 177 S HN 1.025 nan 8.310 nan 0.000 0.568 178 A N 1.037 123.828 122.820 -0.050 0.000 1.917 178 A HA -0.147 4.173 4.320 0.000 0.000 0.219 178 A C 2.126 179.693 177.584 -0.028 0.000 1.182 178 A CA 2.177 54.191 52.037 -0.039 0.000 0.633 178 A CB -1.038 17.932 19.000 -0.049 0.000 0.819 178 A HN 0.791 nan 8.150 nan 0.000 0.448 179 K N 0.261 120.639 120.400 -0.036 0.000 2.025 179 K HA -0.100 4.220 4.320 0.000 0.000 0.207 179 K C 1.835 178.436 176.600 0.002 0.000 1.049 179 K CA 1.891 58.167 56.287 -0.018 0.000 0.933 179 K CB -0.413 32.072 32.500 -0.025 0.000 0.714 179 K HN 0.652 nan 8.250 nan 0.000 0.438 180 E N -0.396 119.798 120.200 -0.011 0.000 2.160 180 E HA -0.185 4.165 4.350 0.000 0.000 0.195 180 E C 1.805 178.429 176.600 0.040 0.000 0.991 180 E CA 1.095 57.499 56.400 0.005 0.000 0.810 180 E CB -0.165 29.505 29.700 -0.050 0.000 0.742 180 E HN 0.406 nan 8.360 nan 0.000 0.466 181 A N 1.591 124.415 122.820 0.006 0.000 2.014 181 A HA -0.153 4.167 4.320 0.000 0.000 0.218 181 A C 2.055 179.693 177.584 0.091 0.000 1.163 181 A CA 1.149 53.210 52.037 0.039 0.000 0.652 181 A CB -0.229 18.759 19.000 -0.019 0.000 0.808 181 A HN 0.057 nan 8.150 nan 0.000 0.449 182 K N 0.164 120.599 120.400 0.059 0.000 2.025 182 K HA -0.143 4.177 4.320 0.000 0.000 0.207 182 K C 1.689 178.328 176.600 0.066 0.000 1.049 182 K CA 1.493 57.813 56.287 0.055 0.000 0.933 182 K CB -0.156 32.367 32.500 0.039 0.000 0.714 182 K HN 0.557 nan 8.250 nan 0.000 0.438 183 E N -0.576 119.669 120.200 0.076 0.000 2.204 183 E HA -0.208 4.142 4.350 0.000 0.000 0.194 183 E C 1.708 178.369 176.600 0.101 0.000 0.989 183 E CA 0.864 57.308 56.400 0.074 0.000 0.824 183 E CB -0.127 29.619 29.700 0.076 0.000 0.756 183 E HN 0.430 nan 8.360 nan 0.000 0.477 184 Y N 0.682 120.997 120.300 0.025 0.000 2.475 184 Y HA 0.043 4.593 4.550 0.000 0.000 0.289 184 Y C 1.570 177.484 175.900 0.024 0.000 1.121 184 Y CA 1.318 59.445 58.100 0.044 0.000 1.257 184 Y CB 0.503 39.006 38.460 0.071 0.000 1.026 184 Y HN 0.148 nan 8.280 nan 0.000 0.555 185 G N -0.576 108.285 108.800 0.103 0.000 2.179 185 G HA2 -0.253 3.707 3.960 0.000 0.000 0.220 185 G HA3 -0.253 3.707 3.960 0.000 0.000 0.220 185 G C 0.882 175.817 174.900 0.057 0.000 0.990 185 G CA 0.317 45.436 45.100 0.032 0.000 0.646 185 G HN 0.371 nan 8.290 nan 0.000 0.517 186 L N 0.331 121.625 121.223 0.118 0.000 2.217 186 L HA 0.336 4.676 4.340 0.000 0.000 0.211 186 L C 1.584 178.449 176.870 -0.009 0.000 1.107 186 L CA 1.431 56.303 54.840 0.053 0.000 0.783 186 L CB -0.226 41.870 42.059 0.062 0.000 0.919 186 L HN 0.625 nan 8.230 nan 0.000 0.442 187 I N -6.002 114.571 120.570 0.005 0.000 2.865 187 I HA 0.328 4.498 4.170 0.000 0.000 0.302 187 I C -0.171 175.953 176.117 0.012 0.000 1.140 187 I CA -0.813 60.478 61.300 -0.015 0.000 1.021 187 I CB 1.912 39.914 38.000 0.004 0.000 1.233 187 I HN -0.214 nan 8.210 nan 0.000 0.427 188 D N 2.419 122.823 120.400 0.006 0.000 2.234 188 D HA -0.003 4.637 4.640 0.000 0.000 0.205 188 D C 0.036 176.416 176.300 0.132 0.000 0.962 188 D CA 1.269 55.303 54.000 0.056 0.000 0.855 188 D CB 0.230 41.049 40.800 0.032 0.000 0.951 188 D HN 0.687 nan 8.370 nan 0.000 0.500 189 K N -1.464 119.065 120.400 0.215 0.000 2.660 189 K HA 0.349 4.669 4.320 0.000 0.000 0.285 189 K C -1.559 175.129 176.600 0.146 0.000 0.997 189 K CA -0.772 55.612 56.287 0.163 0.000 0.861 189 K CB 1.401 33.978 32.500 0.129 0.000 1.469 189 K HN -0.297 nan 8.250 nan 0.000 0.395 190 V N 2.926 122.865 119.914 0.042 0.000 2.320 190 V HA 0.218 4.338 4.120 0.000 0.000 0.265 190 V C -0.026 176.035 176.094 -0.054 0.000 1.048 190 V CA -0.674 61.628 62.300 0.003 0.000 0.865 190 V CB 0.421 32.231 31.823 -0.021 0.000 1.043 190 V HN 0.533 nan 8.190 nan 0.000 0.474 191 L N 6.907 128.077 121.223 -0.089 0.000 2.477 191 L HA 0.346 4.686 4.340 0.000 0.000 0.272 191 L C 0.421 177.248 176.870 -0.071 0.000 1.157 191 L CA 0.508 55.261 54.840 -0.145 0.000 0.889 191 L CB 0.150 42.091 42.059 -0.197 0.000 1.158 191 L HN 0.774 nan 8.230 nan 0.000 0.473 192 Q N 0.000 119.762 119.800 -0.063 0.000 2.315 192 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 192 Q CA 0.000 55.783 55.803 -0.034 0.000 1.022 192 Q CB 0.000 28.710 28.738 -0.047 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481