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 2zl3_1_K DATA FIRST_RESID 20 DATA SEQUENCE DIYSRLLKDR IVLLSGEIND SVASSIVAQL LFLEAEDPEK DIGLYINSPG DATA SEQUENCE GVITSGLSIY DTMNFIRPDV STICIGQAAA 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 0.000 176.272 176.300 -0.046 0.000 2.045 20 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 20 D CB 0.000 40.818 40.800 0.029 0.000 0.688 21 I N 2.854 123.345 120.570 -0.131 0.000 2.113 21 I HA -0.103 4.067 4.170 -0.000 0.000 0.238 21 I C 1.310 177.294 176.117 -0.222 0.000 1.070 21 I CA 1.583 62.736 61.300 -0.244 0.000 1.332 21 I CB -0.389 37.347 38.000 -0.440 0.000 1.044 21 I HN 0.610 nan 8.210 nan 0.000 0.402 22 Y N 0.353 120.650 120.300 -0.005 0.000 2.224 22 Y HA -0.156 4.394 4.550 -0.000 0.000 0.289 22 Y C 2.790 178.697 175.900 0.011 0.000 1.146 22 Y CA 1.449 59.549 58.100 -0.000 0.000 1.182 22 Y CB -1.244 37.219 38.460 0.004 0.000 0.983 22 Y HN 0.134 nan 8.280 nan 0.000 0.524 23 S N -0.394 115.392 115.700 0.143 0.000 2.382 23 S HA -0.153 4.317 4.470 -0.000 0.000 0.228 23 S C 2.127 176.770 174.600 0.071 0.000 1.027 23 S CA 0.883 59.139 58.200 0.092 0.000 0.991 23 S CB -0.135 63.099 63.200 0.057 0.000 0.823 23 S HN 0.289 nan 8.310 nan 0.000 0.469 24 R N 1.112 121.633 120.500 0.036 0.000 2.090 24 R HA 0.158 4.498 4.340 -0.000 0.000 0.228 24 R C 2.049 178.365 176.300 0.028 0.000 1.110 24 R CA 0.846 56.959 56.100 0.022 0.000 0.973 24 R CB -0.879 29.413 30.300 -0.012 0.000 0.869 24 R HN 0.420 nan 8.270 nan 0.000 0.440 25 L N 0.459 121.696 121.223 0.024 0.000 2.291 25 L HA -0.130 4.210 4.340 -0.000 0.000 0.214 25 L C 2.211 179.121 176.870 0.067 0.000 1.120 25 L CA 0.210 55.064 54.840 0.023 0.000 0.799 25 L CB -0.323 41.736 42.059 0.000 0.000 0.925 25 L HN 0.101 nan 8.230 nan 0.000 0.446 26 L N 0.126 121.410 121.223 0.101 0.000 2.056 26 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 26 L C 2.531 179.481 176.870 0.134 0.000 1.078 26 L CA 1.693 56.617 54.840 0.140 0.000 0.749 26 L CB -0.559 41.604 42.059 0.173 0.000 0.901 26 L HN 0.083 nan 8.230 nan 0.000 0.433 27 K N -0.136 120.334 120.400 0.115 0.000 2.173 27 K HA -0.199 4.121 4.320 -0.000 0.000 0.207 27 K C 1.072 177.711 176.600 0.064 0.000 1.046 27 K CA 1.776 58.121 56.287 0.096 0.000 0.929 27 K CB -0.692 31.851 32.500 0.072 0.000 0.720 27 K HN 0.461 nan 8.250 nan 0.000 0.453 28 D N 0.039 120.474 120.400 0.058 0.000 2.325 28 D HA 0.088 4.728 4.640 -0.000 0.000 0.225 28 D C -0.317 176.020 176.300 0.063 0.000 1.096 28 D CA -0.051 53.977 54.000 0.048 0.000 0.844 28 D CB 0.188 41.010 40.800 0.036 0.000 0.925 28 D HN 0.091 nan 8.370 nan 0.000 0.513 29 R N -0.211 120.333 120.500 0.073 0.000 3.654 29 R HA -0.155 4.185 4.340 -0.000 0.000 0.302 29 R C -0.714 175.661 176.300 0.126 0.000 1.166 29 R CA 0.333 56.484 56.100 0.084 0.000 0.810 29 R CB -2.303 28.032 30.300 0.059 0.000 1.323 29 R HN 0.321 nan 8.270 nan 0.000 0.478 30 I N 1.062 121.711 120.570 0.133 0.000 2.328 30 I HA 0.280 4.450 4.170 -0.000 0.000 0.287 30 I C 0.420 176.641 176.117 0.173 0.000 1.012 30 I CA -0.910 60.495 61.300 0.175 0.000 1.195 30 I CB 1.752 39.794 38.000 0.069 0.000 1.350 30 I HN -0.216 nan 8.210 nan 0.000 0.464 31 V N 7.262 127.307 119.914 0.218 0.000 2.435 31 V HA 0.357 4.477 4.120 -0.000 0.000 0.290 31 V C -0.193 176.028 176.094 0.212 0.000 1.030 31 V CA -0.664 61.744 62.300 0.180 0.000 0.881 31 V CB 1.876 33.789 31.823 0.150 0.000 0.983 31 V HN 0.369 nan 8.190 nan 0.000 0.445 32 L N 5.496 126.810 121.223 0.151 0.000 2.280 32 L HA 0.505 4.845 4.340 -0.000 0.000 0.287 32 L C -0.380 176.538 176.870 0.081 0.000 1.023 32 L CA 0.054 54.980 54.840 0.143 0.000 0.819 32 L CB 1.239 43.368 42.059 0.117 0.000 1.212 32 L HN 0.566 nan 8.230 nan 0.000 0.420 33 L N 3.635 124.919 121.223 0.103 0.000 2.277 33 L HA 0.534 4.874 4.340 -0.000 0.000 0.284 33 L C -0.510 176.393 176.870 0.055 0.000 1.028 33 L CA 0.111 54.988 54.840 0.063 0.000 0.835 33 L CB 0.765 42.866 42.059 0.071 0.000 1.215 33 L HN 0.602 nan 8.230 nan 0.000 0.425 34 S N 2.809 118.523 115.700 0.023 0.000 2.503 34 S HA 0.862 5.332 4.470 -0.000 0.000 0.301 34 S C 0.198 174.806 174.600 0.014 0.000 1.087 34 S CA 0.128 58.341 58.200 0.023 0.000 1.042 34 S CB 1.812 65.019 63.200 0.011 0.000 1.043 34 S HN 1.092 nan 8.310 nan 0.000 0.489 35 G N 2.476 111.289 108.800 0.023 0.000 2.641 35 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.254 35 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.254 35 G C -0.721 174.191 174.900 0.019 0.000 1.315 35 G CA -0.615 44.496 45.100 0.019 0.000 0.907 35 G HN 0.662 nan 8.290 nan 0.000 0.572 36 E N -0.317 119.893 120.200 0.017 0.000 2.568 36 E HA 0.097 4.447 4.350 -0.000 0.000 0.262 36 E C 0.601 177.211 176.600 0.016 0.000 0.961 36 E CA 0.615 57.025 56.400 0.017 0.000 0.945 36 E CB 0.359 30.067 29.700 0.015 0.000 0.924 36 E HN 0.422 nan 8.360 nan 0.000 0.467 37 I N 4.153 124.735 120.570 0.020 0.000 2.312 37 I HA 0.087 4.257 4.170 -0.000 0.000 0.290 37 I C 0.244 176.371 176.117 0.017 0.000 1.008 37 I CA -0.453 60.860 61.300 0.021 0.000 1.226 37 I CB 0.627 38.646 38.000 0.031 0.000 1.371 37 I HN 0.450 nan 8.210 nan 0.000 0.468 38 N N 2.649 121.357 118.700 0.013 0.000 2.831 38 N HA 0.302 5.042 4.740 -0.000 0.000 0.276 38 N C 0.032 175.547 175.510 0.008 0.000 1.416 38 N CA -0.795 52.260 53.050 0.008 0.000 0.799 38 N CB 0.491 38.981 38.487 0.005 0.000 1.554 38 N HN 0.169 nan 8.380 nan 0.000 0.541 39 D N -0.785 119.617 120.400 0.005 0.000 2.190 39 D HA -0.176 4.464 4.640 -0.000 0.000 0.200 39 D C 1.550 177.852 176.300 0.003 0.000 0.992 39 D CA 1.949 55.951 54.000 0.004 0.000 0.854 39 D CB -0.177 40.623 40.800 0.000 0.000 0.936 39 D HN 0.599 nan 8.370 nan 0.000 0.462 40 S N -0.743 114.958 115.700 0.000 0.000 2.336 40 S HA -0.085 4.385 4.470 -0.000 0.000 0.216 40 S C 2.213 176.812 174.600 -0.002 0.000 1.032 40 S CA 0.821 59.019 58.200 -0.002 0.000 0.973 40 S CB -0.707 62.489 63.200 -0.006 0.000 0.888 40 S HN 0.077 nan 8.310 nan 0.000 0.455 41 V N 3.118 123.031 119.914 -0.002 0.000 2.252 41 V HA -0.199 3.921 4.120 -0.000 0.000 0.249 41 V C 3.233 179.333 176.094 0.010 0.000 1.056 41 V CA 1.987 64.286 62.300 -0.002 0.000 1.022 41 V CB -1.623 30.200 31.823 0.000 0.000 0.641 41 V HN 0.698 nan 8.190 nan 0.000 0.445 42 A N -0.763 122.067 122.820 0.017 0.000 1.873 42 A HA -0.319 4.001 4.320 -0.000 0.000 0.218 42 A C 2.553 180.151 177.584 0.024 0.000 1.193 42 A CA 2.672 54.725 52.037 0.027 0.000 0.629 42 A CB -1.106 17.910 19.000 0.027 0.000 0.826 42 A HN 0.526 nan 8.150 nan 0.000 0.447 43 S N -0.833 114.876 115.700 0.014 0.000 2.368 43 S HA -0.227 4.243 4.470 -0.000 0.000 0.226 43 S C 2.355 176.965 174.600 0.017 0.000 1.044 43 S CA 2.277 60.484 58.200 0.012 0.000 1.062 43 S CB -0.615 62.587 63.200 0.004 0.000 0.931 43 S HN 0.680 nan 8.310 nan 0.000 0.440 44 S N 0.644 116.351 115.700 0.010 0.000 2.353 44 S HA -0.096 4.374 4.470 -0.000 0.000 0.222 44 S C 1.905 176.523 174.600 0.029 0.000 1.035 44 S CA 1.569 59.775 58.200 0.009 0.000 1.025 44 S CB -0.624 62.571 63.200 -0.008 0.000 0.902 44 S HN 0.535 nan 8.310 nan 0.000 0.440 45 I N 1.644 122.235 120.570 0.034 0.000 2.151 45 I HA -0.141 4.029 4.170 -0.000 0.000 0.243 45 I C 2.439 178.598 176.117 0.070 0.000 1.080 45 I CA 1.181 62.514 61.300 0.055 0.000 1.339 45 I CB -1.679 36.356 38.000 0.058 0.000 1.039 45 I HN 0.220 nan 8.210 nan 0.000 0.409 46 V N 1.366 121.316 119.914 0.060 0.000 2.295 46 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 46 V C 2.867 179.009 176.094 0.081 0.000 1.049 46 V CA 1.882 64.221 62.300 0.065 0.000 1.024 46 V CB -1.209 30.639 31.823 0.041 0.000 0.648 46 V HN 0.476 nan 8.190 nan 0.000 0.447 47 A N -0.676 122.184 122.820 0.067 0.000 1.873 47 A HA -0.346 3.974 4.320 -0.000 0.000 0.218 47 A C 2.181 179.846 177.584 0.136 0.000 1.193 47 A CA 2.338 54.423 52.037 0.080 0.000 0.629 47 A CB -0.633 18.391 19.000 0.039 0.000 0.826 47 A HN 0.635 nan 8.150 nan 0.000 0.447 48 Q N -0.493 119.385 119.800 0.131 0.000 2.061 48 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 48 Q C 2.148 178.274 176.000 0.210 0.000 0.984 48 Q CA 1.631 57.554 55.803 0.200 0.000 0.846 48 Q CB -0.389 28.440 28.738 0.151 0.000 0.902 48 Q HN 0.697 nan 8.270 nan 0.000 0.421 49 L N 0.211 121.521 121.223 0.146 0.000 2.046 49 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 49 L C 2.330 179.269 176.870 0.116 0.000 1.077 49 L CA 1.016 55.927 54.840 0.118 0.000 0.747 49 L CB -0.476 41.646 42.059 0.106 0.000 0.896 49 L HN 0.303 nan 8.230 nan 0.000 0.432 50 L N -1.334 119.976 121.223 0.145 0.000 2.093 50 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 50 L C 2.566 179.523 176.870 0.145 0.000 1.085 50 L CA 0.995 55.921 54.840 0.144 0.000 0.755 50 L CB -0.493 41.662 42.059 0.160 0.000 0.904 50 L HN 0.199 nan 8.230 nan 0.000 0.435 51 F N 0.637 120.616 119.950 0.047 0.000 2.186 51 F HA -0.163 4.364 4.527 -0.000 0.000 0.299 51 F C 2.104 177.924 175.800 0.034 0.000 1.090 51 F CA 1.300 59.322 58.000 0.038 0.000 1.307 51 F CB -0.194 38.828 39.000 0.036 0.000 1.019 51 F HN -0.130 nan 8.300 nan 0.000 0.489 52 L N 0.232 121.341 121.223 -0.190 0.000 1.976 52 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 52 L C 2.581 179.310 176.870 -0.235 0.000 1.071 52 L CA 2.071 56.738 54.840 -0.288 0.000 0.746 52 L CB -1.020 40.998 42.059 -0.067 0.000 0.890 52 L HN 0.199 nan 8.230 nan 0.000 0.432 53 E N 0.304 120.438 120.200 -0.110 0.000 2.147 53 E HA -0.307 4.043 4.350 -0.000 0.000 0.199 53 E C 2.051 178.582 176.600 -0.114 0.000 1.005 53 E CA 1.378 57.725 56.400 -0.089 0.000 0.810 53 E CB 0.023 29.693 29.700 -0.051 0.000 0.736 53 E HN 0.479 nan 8.360 nan 0.000 0.460 54 A N 1.580 124.319 122.820 -0.135 0.000 1.842 54 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 54 A C 1.997 179.485 177.584 -0.159 0.000 1.206 54 A CA 1.972 53.938 52.037 -0.118 0.000 0.630 54 A CB -0.745 18.204 19.000 -0.085 0.000 0.839 54 A HN 0.316 nan 8.150 nan 0.000 0.447 55 E N 0.319 120.343 120.200 -0.292 0.000 2.026 55 E HA -0.170 4.180 4.350 -0.000 0.000 0.206 55 E C 0.258 176.775 176.600 -0.138 0.000 1.028 55 E CA 1.414 57.675 56.400 -0.233 0.000 0.845 55 E CB -0.457 29.040 29.700 -0.338 0.000 0.772 55 E HN 0.622 nan 8.360 nan 0.000 0.462 56 D N -0.509 119.810 120.400 -0.136 0.000 2.620 56 D HA 0.137 4.777 4.640 -0.000 0.000 0.252 56 D C -2.265 173.988 176.300 -0.079 0.000 1.207 56 D CA -2.024 51.924 54.000 -0.086 0.000 0.884 56 D CB 2.063 42.823 40.800 -0.066 0.000 1.262 56 D HN -0.162 nan 8.370 nan 0.000 0.552 57 P HA 0.131 nan 4.420 nan 0.000 0.255 57 P C 0.386 177.655 177.300 -0.052 0.000 1.301 57 P CA 0.220 63.282 63.100 -0.064 0.000 0.817 57 P CB 1.033 32.694 31.700 -0.065 0.000 1.259 58 E N 0.160 120.335 120.200 -0.043 0.000 2.357 58 E HA 0.117 4.467 4.350 -0.000 0.000 0.202 58 E C 0.439 177.026 176.600 -0.022 0.000 0.855 58 E CA 0.192 56.573 56.400 -0.031 0.000 1.048 58 E CB -0.006 29.678 29.700 -0.027 0.000 1.037 58 E HN 0.278 nan 8.360 nan 0.000 0.499 59 K N 2.876 123.264 120.400 -0.021 0.000 2.430 59 K HA -0.002 4.318 4.320 -0.000 0.000 0.280 59 K C -0.342 176.257 176.600 -0.001 0.000 1.063 59 K CA 0.083 56.365 56.287 -0.009 0.000 1.071 59 K CB 0.159 32.653 32.500 -0.011 0.000 0.899 59 K HN -0.009 nan 8.250 nan 0.000 0.473 60 D N 2.066 122.473 120.400 0.012 0.000 2.461 60 D HA -0.048 4.592 4.640 -0.000 0.000 0.231 60 D C 0.139 176.461 176.300 0.037 0.000 1.208 60 D CA 0.665 54.679 54.000 0.024 0.000 0.879 60 D CB 0.469 41.294 40.800 0.041 0.000 1.220 60 D HN 0.286 nan 8.370 nan 0.000 0.480 61 I N 0.171 120.767 120.570 0.043 0.000 2.530 61 I HA 0.432 4.602 4.170 -0.000 0.000 0.297 61 I C 0.671 176.838 176.117 0.084 0.000 1.011 61 I CA -0.820 60.518 61.300 0.063 0.000 1.107 61 I CB 2.195 40.227 38.000 0.054 0.000 1.285 61 I HN 0.257 nan 8.210 nan 0.000 0.436 62 G N 5.677 114.557 108.800 0.133 0.000 2.384 62 G HA2 0.558 4.518 3.960 -0.000 0.000 0.316 62 G HA3 0.558 4.518 3.960 -0.000 0.000 0.316 62 G C -1.345 173.664 174.900 0.181 0.000 1.160 62 G CA -0.315 44.880 45.100 0.157 0.000 0.936 62 G HN 0.359 nan 8.290 nan 0.000 0.455 63 L N 3.479 124.728 121.223 0.044 0.000 2.301 63 L HA 0.528 4.868 4.340 -0.000 0.000 0.278 63 L C -1.216 175.645 176.870 -0.016 0.000 1.022 63 L CA -1.331 53.557 54.840 0.081 0.000 0.854 63 L CB 0.261 42.349 42.059 0.048 0.000 1.226 63 L HN 0.466 nan 8.230 nan 0.000 0.429 64 Y N 5.727 126.072 120.300 0.075 0.000 2.404 64 Y HA 0.422 4.972 4.550 -0.000 0.000 0.344 64 Y C 0.249 176.186 175.900 0.060 0.000 0.995 64 Y CA -0.117 58.026 58.100 0.073 0.000 1.201 64 Y CB 0.644 39.150 38.460 0.076 0.000 1.151 64 Y HN 0.407 nan 8.280 nan 0.000 0.517 65 I N 3.972 124.605 120.570 0.105 0.000 2.355 65 I HA 0.233 4.403 4.170 -0.000 0.000 0.288 65 I C -0.236 175.931 176.117 0.084 0.000 0.999 65 I CA -0.561 60.788 61.300 0.082 0.000 1.163 65 I CB 1.216 39.239 38.000 0.038 0.000 1.316 65 I HN 0.547 nan 8.210 nan 0.000 0.454 66 N N 4.507 123.257 118.700 0.083 0.000 2.726 66 N HA 0.198 4.938 4.740 -0.000 0.000 0.253 66 N C -1.452 174.090 175.510 0.053 0.000 1.530 66 N CA -0.122 52.971 53.050 0.071 0.000 0.772 66 N CB 1.052 39.590 38.487 0.086 0.000 1.220 66 N HN 0.530 nan 8.380 nan 0.000 0.508 67 S N 1.085 116.810 115.700 0.042 0.000 2.548 67 S HA 0.641 5.111 4.470 -0.000 0.000 0.286 67 S C -2.237 172.376 174.600 0.022 0.000 1.098 67 S CA -1.476 56.743 58.200 0.033 0.000 0.930 67 S CB 1.663 64.884 63.200 0.035 0.000 1.070 67 S HN 0.280 nan 8.310 nan 0.000 0.480 68 P HA 0.305 nan 4.420 nan 0.000 0.251 68 P C 0.776 178.074 177.300 -0.003 0.000 1.223 68 P CA 0.710 63.817 63.100 0.012 0.000 0.796 68 P CB 0.056 31.771 31.700 0.026 0.000 1.068 69 G N -1.311 107.494 108.800 0.009 0.000 2.306 69 G HA2 0.339 4.299 3.960 -0.000 0.000 0.262 69 G HA3 0.339 4.299 3.960 -0.000 0.000 0.262 69 G C -0.450 174.465 174.900 0.026 0.000 1.263 69 G CA -0.358 44.751 45.100 0.014 0.000 1.088 69 G HN 0.545 nan 8.290 nan 0.000 0.489 70 G N -2.578 106.240 108.800 0.030 0.000 2.360 70 G HA2 0.575 4.535 3.960 -0.000 0.000 0.276 70 G HA3 0.575 4.535 3.960 -0.000 0.000 0.276 70 G C -0.601 174.308 174.900 0.016 0.000 1.256 70 G CA 0.572 45.687 45.100 0.024 0.000 0.890 70 G HN 1.790 nan 8.290 nan 0.000 0.486 71 V N 1.679 121.599 119.914 0.009 0.000 2.655 71 V HA 0.150 4.270 4.120 -0.000 0.000 0.300 71 V C 1.866 177.953 176.094 -0.012 0.000 1.044 71 V CA 0.292 62.590 62.300 -0.002 0.000 1.095 71 V CB 0.977 32.798 31.823 -0.002 0.000 0.952 71 V HN 0.600 nan 8.190 nan 0.000 0.485 72 I N 3.088 123.639 120.570 -0.031 0.000 2.252 72 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 72 I C 2.665 178.758 176.117 -0.039 0.000 1.102 72 I CA 1.873 63.137 61.300 -0.060 0.000 1.385 72 I CB -0.456 37.491 38.000 -0.087 0.000 1.064 72 I HN 0.967 nan 8.210 nan 0.000 0.414 73 T N -1.724 112.816 114.554 -0.022 0.000 2.788 73 T HA -0.120 4.230 4.350 -0.000 0.000 0.268 73 T C 1.987 176.693 174.700 0.011 0.000 1.044 73 T CA 1.776 63.872 62.100 -0.006 0.000 1.139 73 T CB -0.345 68.518 68.868 -0.008 0.000 0.867 73 T HN 0.219 nan 8.240 nan 0.000 0.454 74 S N 1.134 116.840 115.700 0.010 0.000 2.368 74 S HA 0.111 4.581 4.470 -0.000 0.000 0.224 74 S C 2.372 176.999 174.600 0.045 0.000 1.029 74 S CA 1.016 59.230 58.200 0.022 0.000 0.988 74 S CB -1.078 62.133 63.200 0.017 0.000 0.838 74 S HN 0.778 nan 8.310 nan 0.000 0.462 75 G N 2.059 110.888 108.800 0.047 0.000 2.433 75 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.216 75 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.216 75 G C 1.333 176.324 174.900 0.151 0.000 1.186 75 G CA 0.619 45.773 45.100 0.089 0.000 0.779 75 G HN 0.422 nan 8.290 nan 0.000 0.543 76 L N 1.617 122.913 121.223 0.122 0.000 2.051 76 L HA -0.223 4.117 4.340 -0.000 0.000 0.214 76 L C 3.349 180.326 176.870 0.179 0.000 1.076 76 L CA 1.812 56.774 54.840 0.204 0.000 0.758 76 L CB -0.607 41.520 42.059 0.113 0.000 0.890 76 L HN 0.472 nan 8.230 nan 0.000 0.433 77 S N -0.087 115.668 115.700 0.092 0.000 2.382 77 S HA -0.160 4.310 4.470 -0.000 0.000 0.228 77 S C 1.873 176.511 174.600 0.063 0.000 1.027 77 S CA 1.111 59.337 58.200 0.044 0.000 0.991 77 S CB -0.677 62.533 63.200 0.016 0.000 0.823 77 S HN 0.404 nan 8.310 nan 0.000 0.469 78 I N 0.280 120.916 120.570 0.109 0.000 2.252 78 I HA -0.119 4.051 4.170 -0.000 0.000 0.245 78 I C 2.612 178.829 176.117 0.166 0.000 1.102 78 I CA 1.722 63.095 61.300 0.122 0.000 1.385 78 I CB -0.567 37.511 38.000 0.129 0.000 1.064 78 I HN 0.306 nan 8.210 nan 0.000 0.414 79 Y N 2.128 122.487 120.300 0.098 0.000 2.181 79 Y HA -0.286 4.264 4.550 -0.000 0.000 0.288 79 Y C 1.974 177.926 175.900 0.085 0.000 1.146 79 Y CA 1.692 59.855 58.100 0.104 0.000 1.164 79 Y CB -0.601 37.981 38.460 0.204 0.000 0.982 79 Y HN 0.163 nan 8.280 nan 0.000 0.515 80 D N -0.739 119.545 120.400 -0.193 0.000 2.144 80 D HA -0.126 4.514 4.640 -0.000 0.000 0.200 80 D C 2.141 178.380 176.300 -0.101 0.000 0.978 80 D CA 1.999 55.825 54.000 -0.289 0.000 0.833 80 D CB -0.293 40.406 40.800 -0.167 0.000 0.961 80 D HN 0.368 nan 8.370 nan 0.000 0.470 81 T N 0.228 114.772 114.554 -0.017 0.000 2.821 81 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 81 T C 2.006 176.778 174.700 0.121 0.000 1.046 81 T CA 0.817 62.966 62.100 0.082 0.000 1.139 81 T CB -0.122 68.787 68.868 0.068 0.000 0.871 81 T HN 0.139 nan 8.240 nan 0.000 0.454 82 M N 1.370 121.011 119.600 0.068 0.000 2.065 82 M HA -0.123 4.357 4.480 -0.000 0.000 0.259 82 M C 2.130 178.454 176.300 0.039 0.000 1.071 82 M CA 1.829 57.167 55.300 0.062 0.000 1.109 82 M CB -0.599 32.045 32.600 0.074 0.000 1.313 82 M HN 0.279 nan 8.290 nan 0.000 0.408 83 N N -0.588 118.108 118.700 -0.006 0.000 2.381 83 N HA -0.128 4.612 4.740 -0.000 0.000 0.182 83 N C 1.558 177.089 175.510 0.035 0.000 1.025 83 N CA 0.564 53.601 53.050 -0.021 0.000 0.888 83 N CB -0.124 38.297 38.487 -0.109 0.000 0.965 83 N HN 0.159 nan 8.380 nan 0.000 0.438 84 F N 3.092 122.992 119.950 -0.084 0.000 2.051 84 F HA -0.001 4.526 4.527 -0.000 0.000 0.296 84 F C 1.100 176.878 175.800 -0.037 0.000 1.122 84 F CA 0.534 58.499 58.000 -0.058 0.000 1.201 84 F CB -0.488 38.482 39.000 -0.049 0.000 0.978 84 F HN -0.166 nan 8.300 nan 0.000 0.472 85 I N -0.407 120.122 120.570 -0.068 0.000 2.836 85 I HA 0.079 4.249 4.170 -0.000 0.000 0.285 85 I C 1.501 177.536 176.117 -0.137 0.000 1.174 85 I CA -0.496 60.706 61.300 -0.164 0.000 1.405 85 I CB 0.583 38.571 38.000 -0.020 0.000 1.385 85 I HN 0.150 nan 8.210 nan 0.000 0.594 86 R N 2.381 122.794 120.500 -0.146 0.000 2.073 86 R HA 0.063 4.403 4.340 -0.000 0.000 0.234 86 R C -1.400 174.862 176.300 -0.064 0.000 1.134 86 R CA 0.683 56.720 56.100 -0.105 0.000 0.952 86 R CB -1.704 28.535 30.300 -0.101 0.000 0.850 86 R HN 0.591 nan 8.270 nan 0.000 0.433 87 P HA -0.073 nan 4.420 nan 0.000 0.267 87 P C -0.993 176.295 177.300 -0.020 0.000 1.195 87 P CA 0.579 63.661 63.100 -0.030 0.000 0.773 87 P CB 0.345 32.031 31.700 -0.024 0.000 0.837 88 D N 0.761 121.153 120.400 -0.013 0.000 2.312 88 D HA 0.193 4.833 4.640 -0.000 0.000 0.252 88 D C -0.587 175.713 176.300 -0.001 0.000 1.150 88 D CA 0.111 54.104 54.000 -0.011 0.000 0.870 88 D CB 0.407 41.200 40.800 -0.011 0.000 1.153 88 D HN -0.094 nan 8.370 nan 0.000 0.457 89 V N 2.623 122.535 119.914 -0.004 0.000 2.304 89 V HA 0.203 4.323 4.120 -0.000 0.000 0.269 89 V C 0.437 176.517 176.094 -0.023 0.000 1.036 89 V CA -0.696 61.607 62.300 0.005 0.000 0.840 89 V CB 1.098 32.934 31.823 0.021 0.000 1.036 89 V HN 0.467 nan 8.190 nan 0.000 0.466 90 S N 4.402 120.091 115.700 -0.018 0.000 2.499 90 S HA 0.421 4.891 4.470 -0.000 0.000 0.275 90 S C 0.454 175.007 174.600 -0.078 0.000 1.257 90 S CA -0.411 57.751 58.200 -0.063 0.000 1.050 90 S CB 0.524 63.745 63.200 0.035 0.000 0.937 90 S HN 0.943 nan 8.310 nan 0.000 0.490 91 T N 3.012 117.484 114.554 -0.137 0.000 2.837 91 T HA 0.682 5.032 4.350 -0.000 0.000 0.285 91 T C -0.519 174.103 174.700 -0.131 0.000 0.984 91 T CA -0.731 61.294 62.100 -0.125 0.000 1.049 91 T CB 0.590 69.395 68.868 -0.104 0.000 0.947 91 T HN 0.354 nan 8.240 nan 0.000 0.472 92 I N 2.786 123.234 120.570 -0.203 0.000 2.439 92 I HA 0.334 4.504 4.170 -0.000 0.000 0.285 92 I C 0.043 176.098 176.117 -0.104 0.000 1.021 92 I CA -0.724 60.459 61.300 -0.194 0.000 1.091 92 I CB 1.487 39.110 38.000 -0.629 0.000 1.242 92 I HN 0.933 nan 8.210 nan 0.000 0.439 93 C N 8.841 128.134 119.300 -0.012 0.000 2.347 93 C HA 0.803 5.263 4.460 -0.000 0.000 0.353 93 C C 0.119 175.143 174.990 0.057 0.000 1.273 93 C CA -0.493 58.538 59.018 0.021 0.000 1.861 93 C CB -1.236 26.512 27.740 0.013 0.000 2.420 93 C HN 0.721 nan 8.230 nan 0.000 0.542 94 I N 4.940 125.562 120.570 0.087 0.000 2.647 94 I HA 0.783 4.953 4.170 -0.000 0.000 0.295 94 I C 0.623 176.793 176.117 0.089 0.000 1.078 94 I CA 0.178 61.543 61.300 0.108 0.000 1.048 94 I CB 1.777 39.878 38.000 0.168 0.000 1.239 94 I HN 0.956 nan 8.210 nan 0.000 0.421 95 G N 4.930 113.779 108.800 0.081 0.000 4.610 95 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.323 95 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.323 95 G C 0.006 174.941 174.900 0.059 0.000 1.377 95 G CA 0.964 46.105 45.100 0.069 0.000 1.023 95 G HN 1.284 nan 8.290 nan 0.000 0.755 96 Q N -0.611 119.221 119.800 0.053 0.000 2.534 96 Q HA 0.686 5.026 4.340 -0.000 0.000 0.290 96 Q C -1.311 174.708 176.000 0.030 0.000 0.991 96 Q CA -0.305 55.523 55.803 0.042 0.000 0.783 96 Q CB 1.779 30.547 28.738 0.048 0.000 1.470 96 Q HN 2.094 nan 8.270 nan 0.000 0.406 97 A N 0.928 123.754 122.820 0.010 0.000 2.679 97 A HA 0.789 5.109 4.320 -0.000 0.000 0.288 97 A C -1.270 176.289 177.584 -0.043 0.000 1.160 97 A CA 0.091 52.124 52.037 -0.006 0.000 0.763 97 A CB 0.967 19.963 19.000 -0.007 0.000 1.270 97 A HN 0.913 nan 8.150 nan 0.000 0.417 98 A N 1.706 124.493 122.820 -0.056 0.000 2.356 98 A HA 1.020 5.339 4.320 -0.000 0.000 0.323 98 A C 0.867 178.353 177.584 -0.163 0.000 1.119 98 A CA 0.346 52.301 52.037 -0.138 0.000 0.790 98 A CB 0.753 19.677 19.000 -0.127 0.000 1.273 98 A HN 2.834 nan 8.150 nan 0.000 0.452 99 A N 0.712 123.339 122.820 -0.322 0.000 5.578 99 A HA -0.290 4.030 4.320 -0.000 0.000 0.312 99 A C 1.618 179.169 177.584 -0.055 0.000 1.861 99 A CA 2.487 54.332 52.037 -0.321 0.000 0.719 99 A CB -1.743 17.102 19.000 -0.257 0.000 1.323 99 A HN 2.277 nan 8.150 nan 0.000 0.387 100 M N 0.395 119.999 119.600 0.007 0.000 2.252 100 M HA -0.101 4.379 4.480 -0.000 0.000 0.257 100 M C 1.722 178.083 176.300 0.103 0.000 1.077 100 M CA 3.008 58.334 55.300 0.044 0.000 1.066 100 M CB -1.325 31.285 32.600 0.015 0.000 1.380 100 M HN 1.267 nan 8.290 nan 0.000 0.412 101 G N -1.475 107.352 108.800 0.045 0.000 2.484 101 G HA2 0.123 4.083 3.960 -0.000 0.000 0.218 101 G HA3 0.123 4.083 3.960 -0.000 0.000 0.218 101 G C 1.439 176.357 174.900 0.030 0.000 1.130 101 G CA 0.701 45.825 45.100 0.041 0.000 0.784 101 G HN 0.677 nan 8.290 nan 0.000 0.543 102 A N 0.364 123.194 122.820 0.016 0.000 1.935 102 A HA 0.276 4.596 4.320 -0.000 0.000 0.214 102 A C 2.005 179.600 177.584 0.018 0.000 1.178 102 A CA 0.900 52.932 52.037 -0.008 0.000 0.640 102 A CB -0.441 18.529 19.000 -0.050 0.000 0.825 102 A HN 0.296 nan 8.150 nan 0.000 0.447 103 F N 1.166 121.068 119.950 -0.081 0.000 2.065 103 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 103 F C 1.816 177.546 175.800 -0.116 0.000 1.112 103 F CA 1.926 59.864 58.000 -0.103 0.000 1.212 103 F CB -0.236 38.700 39.000 -0.106 0.000 0.975 103 F HN 0.128 nan 8.300 nan 0.000 0.476 104 L N -0.224 121.013 121.223 0.024 0.000 2.362 104 L HA -0.161 4.179 4.340 -0.000 0.000 0.219 104 L C 2.200 179.020 176.870 -0.084 0.000 1.134 104 L CA 0.383 55.203 54.840 -0.034 0.000 0.807 104 L CB -0.656 41.461 42.059 0.096 0.000 0.927 104 L HN 0.333 nan 8.230 nan 0.000 0.447 105 L N 0.073 121.243 121.223 -0.088 0.000 2.049 105 L HA -0.125 4.215 4.340 -0.000 0.000 0.203 105 L C 2.736 179.526 176.870 -0.135 0.000 1.074 105 L CA 2.072 56.859 54.840 -0.088 0.000 0.749 105 L CB -0.638 41.383 42.059 -0.062 0.000 0.907 105 L HN 0.257 nan 8.230 nan 0.000 0.439 106 S N -1.986 113.609 115.700 -0.175 0.000 2.493 106 S HA -0.180 4.290 4.470 -0.000 0.000 0.243 106 S C 1.704 176.160 174.600 -0.240 0.000 0.991 106 S CA 1.027 59.110 58.200 -0.195 0.000 0.957 106 S CB -1.542 61.534 63.200 -0.207 0.000 0.756 106 S HN 0.542 nan 8.310 nan 0.000 0.521 107 C N 1.840 120.974 119.300 -0.277 0.000 2.791 107 C HA 0.487 4.947 4.460 -0.000 0.000 0.270 107 C C 1.782 176.742 174.990 -0.049 0.000 1.257 107 C CA -0.929 57.977 59.018 -0.186 0.000 1.699 107 C CB -1.692 25.906 27.740 -0.236 0.000 1.904 107 C HN 0.715 nan 8.230 nan 0.000 0.603 108 G N 0.482 109.229 108.800 -0.088 0.000 2.684 108 G HA2 0.435 4.395 3.960 -0.000 0.000 0.255 108 G HA3 0.435 4.395 3.960 -0.000 0.000 0.255 108 G C 0.158 175.008 174.900 -0.083 0.000 1.219 108 G CA 0.109 45.162 45.100 -0.078 0.000 0.901 108 G HN 0.607 nan 8.290 nan 0.000 0.548 109 A N 0.922 123.692 122.820 -0.083 0.000 2.515 109 A HA 0.285 4.605 4.320 -0.000 0.000 0.263 109 A C 0.931 178.446 177.584 -0.115 0.000 1.096 109 A CA -0.051 51.939 52.037 -0.078 0.000 0.769 109 A CB -0.000 18.961 19.000 -0.064 0.000 1.040 109 A HN 0.486 nan 8.150 nan 0.000 0.505 110 K N 1.482 121.828 120.400 -0.090 0.000 2.550 110 K HA 0.085 4.405 4.320 -0.000 0.000 0.280 110 K C 1.443 177.976 176.600 -0.112 0.000 0.987 110 K CA 1.616 57.844 56.287 -0.098 0.000 1.048 110 K CB 0.198 32.660 32.500 -0.064 0.000 0.879 110 K HN 1.595 nan 8.250 nan 0.000 0.491 111 G N 3.162 111.878 108.800 -0.140 0.000 2.241 111 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.244 111 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.244 111 G C 0.507 175.257 174.900 -0.251 0.000 0.998 111 G CA 0.407 45.428 45.100 -0.131 0.000 0.621 111 G HN 0.578 nan 8.290 nan 0.000 0.519 112 K N 0.233 120.408 120.400 -0.374 0.000 2.618 112 K HA 0.266 4.586 4.320 -0.000 0.000 0.207 112 K C 0.435 176.432 176.600 -1.004 0.000 1.058 112 K CA -0.381 55.478 56.287 -0.713 0.000 1.086 112 K CB 0.655 32.974 32.500 -0.302 0.000 0.827 112 K HN 0.234 nan 8.250 nan 0.000 0.481 113 R N 1.023 121.063 120.500 -0.765 0.000 2.233 113 R HA 0.281 4.621 4.340 -0.000 0.000 0.334 113 R C -0.648 175.344 176.300 -0.513 0.000 1.037 113 R CA -0.315 55.477 56.100 -0.514 0.000 0.920 113 R CB 0.277 30.419 30.300 -0.264 0.000 1.137 113 R HN -0.071 nan 8.270 nan 0.000 0.492 114 F N 0.128 120.035 119.950 -0.072 0.000 2.362 114 F HA 0.580 5.107 4.527 -0.000 0.000 0.340 114 F C 0.849 176.611 175.800 -0.063 0.000 1.088 114 F CA -1.019 56.943 58.000 -0.064 0.000 1.096 114 F CB 1.109 40.065 39.000 -0.074 0.000 1.486 114 F HN 0.245 nan 8.300 nan 0.000 0.500 115 S N -0.001 115.816 115.700 0.195 0.000 2.583 115 S HA 0.430 4.900 4.470 -0.000 0.000 0.294 115 S C -1.417 173.214 174.600 0.052 0.000 1.121 115 S CA -0.784 57.465 58.200 0.081 0.000 0.910 115 S CB 0.317 63.543 63.200 0.043 0.000 1.102 115 S HN 0.572 nan 8.310 nan 0.000 0.451 116 L N 5.476 126.723 121.223 0.041 0.000 2.439 116 L HA 0.297 4.637 4.340 -0.000 0.000 0.269 116 L C -1.308 175.546 176.870 -0.026 0.000 1.179 116 L CA -1.886 52.966 54.840 0.021 0.000 0.828 116 L CB 0.656 42.748 42.059 0.056 0.000 1.106 116 L HN 0.550 nan 8.230 nan 0.000 0.467 117 P HA -0.225 nan 4.420 nan 0.000 0.217 117 P C 0.828 177.918 177.300 -0.349 0.000 1.162 117 P CA 1.638 64.578 63.100 -0.267 0.000 0.901 117 P CB 0.051 31.506 31.700 -0.409 0.000 0.793 118 H N -1.976 117.103 119.070 0.015 0.000 2.517 118 H HA 0.302 4.858 4.556 -0.000 0.000 0.282 118 H C 0.589 175.924 175.328 0.012 0.000 1.023 118 H CA 0.075 56.129 56.048 0.010 0.000 1.169 118 H CB -0.147 29.620 29.762 0.008 0.000 1.454 118 H HN 0.124 nan 8.280 nan 0.000 0.556 119 S N 1.128 116.873 115.700 0.075 0.000 2.608 119 S HA 0.304 4.774 4.470 -0.000 0.000 0.261 119 S C 0.876 175.500 174.600 0.040 0.000 1.314 119 S CA -0.504 57.732 58.200 0.059 0.000 0.992 119 S CB 1.398 64.624 63.200 0.044 0.000 0.935 119 S HN 0.269 nan 8.310 nan 0.000 0.564 120 R N 0.802 121.325 120.500 0.039 0.000 2.778 120 R HA 0.600 4.940 4.340 -0.000 0.000 0.277 120 R C -0.945 175.361 176.300 0.010 0.000 0.977 120 R CA -0.638 55.484 56.100 0.036 0.000 0.950 120 R CB 1.055 31.401 30.300 0.076 0.000 1.165 120 R HN 0.450 nan 8.270 nan 0.000 0.474 121 I N 2.270 122.824 120.570 -0.027 0.000 2.647 121 I HA 0.488 4.658 4.170 -0.000 0.000 0.295 121 I C -0.210 175.803 176.117 -0.172 0.000 1.078 121 I CA -0.730 60.518 61.300 -0.086 0.000 1.048 121 I CB 1.918 39.858 38.000 -0.100 0.000 1.239 121 I HN 0.396 nan 8.210 nan 0.000 0.421 122 M N 7.705 127.164 119.600 -0.235 0.000 2.284 122 M HA 0.530 5.010 4.480 -0.000 0.000 0.281 122 M C -1.835 174.267 176.300 -0.329 0.000 1.083 122 M CA -0.385 54.664 55.300 -0.418 0.000 0.965 122 M CB 2.565 34.732 32.600 -0.723 0.000 1.717 122 M HN 0.602 nan 8.290 nan 0.000 0.479 123 I N 2.175 122.615 120.570 -0.217 0.000 2.740 123 I HA 0.822 4.992 4.170 -0.000 0.000 0.303 123 I C -0.858 175.245 176.117 -0.022 0.000 1.044 123 I CA -0.542 60.694 61.300 -0.107 0.000 1.064 123 I CB 2.476 40.486 38.000 0.017 0.000 1.249 123 I HN 0.924 nan 8.210 nan 0.000 0.433 124 H N 1.664 120.715 119.070 -0.032 0.000 2.887 124 H HA 0.338 4.894 4.556 -0.000 0.000 0.290 124 H C -1.889 173.413 175.328 -0.042 0.000 1.429 124 H CA -1.280 54.745 56.048 -0.038 0.000 1.137 124 H CB 1.120 30.850 29.762 -0.053 0.000 1.824 124 H HN 0.774 nan 8.280 nan 0.000 0.520 125 Q N 0.578 120.363 119.800 -0.025 0.000 2.259 125 Q HA 0.486 4.825 4.340 -0.000 0.000 0.246 125 Q C -2.677 173.133 176.000 -0.316 0.000 0.920 125 Q CA -1.920 53.808 55.803 -0.124 0.000 0.895 125 Q CB 1.061 29.740 28.738 -0.100 0.000 1.220 125 Q HN 0.314 nan 8.270 nan 0.000 0.439 126 P HA -0.066 nan 4.420 nan 0.000 0.267 126 P C -1.016 176.158 177.300 -0.210 0.000 1.195 126 P CA 0.289 63.273 63.100 -0.193 0.000 0.773 126 P CB 0.419 32.047 31.700 -0.121 0.000 0.837 127 L N 1.121 122.240 121.223 -0.173 0.000 2.330 127 L HA 0.844 5.184 4.340 -0.000 0.000 0.271 127 L C 0.920 177.744 176.870 -0.077 0.000 1.013 127 L CA -0.107 54.657 54.840 -0.128 0.000 0.816 127 L CB 1.940 43.934 42.059 -0.108 0.000 1.287 127 L HN 0.574 nan 8.230 nan 0.000 0.435 128 G N -0.147 108.617 108.800 -0.059 0.000 2.634 128 G HA2 0.703 4.663 3.960 -0.000 0.000 0.309 128 G HA3 0.703 4.663 3.960 -0.000 0.000 0.309 128 G C -1.545 173.337 174.900 -0.031 0.000 1.299 128 G CA -0.117 44.958 45.100 -0.043 0.000 0.798 128 G HN 0.860 nan 8.290 nan 0.000 0.490 129 G N -1.771 107.014 108.800 -0.026 0.000 2.732 129 G HA2 0.849 4.809 3.960 -0.000 0.000 0.296 129 G HA3 0.849 4.809 3.960 -0.000 0.000 0.296 129 G C -1.219 173.670 174.900 -0.018 0.000 1.448 129 G CA 0.535 45.623 45.100 -0.020 0.000 0.911 129 G HN 1.875 nan 8.290 nan 0.000 0.528 130 A N 0.415 123.226 122.820 -0.015 0.000 2.547 130 A HA 0.889 5.209 4.320 -0.000 0.000 0.297 130 A C -0.967 176.611 177.584 -0.011 0.000 1.056 130 A CA -0.574 51.455 52.037 -0.013 0.000 0.688 130 A CB 2.396 21.387 19.000 -0.014 0.000 1.282 130 A HN 1.228 nan 8.150 nan 0.000 0.400 131 Q N 0.847 120.641 119.800 -0.009 0.000 2.379 131 Q HA 0.720 5.060 4.340 -0.000 0.000 0.278 131 Q C -0.157 175.839 176.000 -0.007 0.000 1.068 131 Q CA 0.575 56.374 55.803 -0.008 0.000 0.816 131 Q CB 1.992 30.726 28.738 -0.007 0.000 1.387 131 Q HN 2.588 nan 8.270 nan 0.000 0.413 132 G N 1.630 110.426 108.800 -0.006 0.000 2.270 132 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.268 132 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.268 132 G C -1.312 173.584 174.900 -0.006 0.000 1.312 132 G CA -0.716 44.380 45.100 -0.006 0.000 1.050 132 G HN 0.663 nan 8.290 nan 0.000 0.474 133 Q N -0.056 119.741 119.800 -0.006 0.000 2.368 133 Q HA 0.516 4.856 4.340 -0.000 0.000 0.237 133 Q C 1.769 177.766 176.000 -0.006 0.000 0.987 133 Q CA 0.112 55.912 55.803 -0.005 0.000 0.896 133 Q CB 1.403 30.138 28.738 -0.005 0.000 1.241 133 Q HN 1.091 nan 8.270 nan 0.000 0.485 134 A N 1.543 124.360 122.820 -0.006 0.000 1.903 134 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 134 A C 2.097 179.677 177.584 -0.006 0.000 1.191 134 A CA 2.371 54.405 52.037 -0.006 0.000 0.638 134 A CB -0.675 18.322 19.000 -0.005 0.000 0.823 134 A HN 0.763 nan 8.150 nan 0.000 0.451 135 S N 0.263 115.959 115.700 -0.006 0.000 2.383 135 S HA -0.174 4.296 4.470 -0.000 0.000 0.229 135 S C 1.536 176.132 174.600 -0.007 0.000 1.030 135 S CA 1.488 59.684 58.200 -0.006 0.000 1.002 135 S CB -0.453 62.744 63.200 -0.005 0.000 0.829 135 S HN 0.661 nan 8.310 nan 0.000 0.467 136 D N 1.222 121.618 120.400 -0.007 0.000 2.123 136 D HA 0.045 4.685 4.640 -0.000 0.000 0.200 136 D C 1.903 178.197 176.300 -0.009 0.000 0.976 136 D CA 0.741 54.737 54.000 -0.008 0.000 0.831 136 D CB -0.318 40.478 40.800 -0.007 0.000 0.974 136 D HN 0.367 nan 8.370 nan 0.000 0.469 137 I N 1.375 121.939 120.570 -0.009 0.000 2.226 137 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 137 I C 2.536 178.646 176.117 -0.011 0.000 1.100 137 I CA 1.071 62.364 61.300 -0.011 0.000 1.374 137 I CB -0.221 37.773 38.000 -0.010 0.000 1.057 137 I HN -0.030 nan 8.210 nan 0.000 0.413 138 E N 1.601 121.795 120.200 -0.010 0.000 2.077 138 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 138 E C 2.322 178.915 176.600 -0.011 0.000 0.989 138 E CA 1.376 57.770 56.400 -0.010 0.000 0.800 138 E CB -0.063 29.632 29.700 -0.009 0.000 0.746 138 E HN 0.490 nan 8.360 nan 0.000 0.452 139 I N 1.112 121.676 120.570 -0.010 0.000 2.286 139 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 139 I C 2.098 178.207 176.117 -0.013 0.000 1.115 139 I CA 0.561 61.854 61.300 -0.011 0.000 1.392 139 I CB -0.195 37.800 38.000 -0.009 0.000 1.065 139 I HN 0.269 nan 8.210 nan 0.000 0.418 140 I N -0.082 120.480 120.570 -0.014 0.000 2.546 140 I HA -0.192 3.978 4.170 -0.000 0.000 0.255 140 I C 2.723 178.828 176.117 -0.020 0.000 1.163 140 I CA 1.160 62.450 61.300 -0.017 0.000 1.457 140 I CB -1.237 36.753 38.000 -0.017 0.000 1.092 140 I HN 0.213 nan 8.210 nan 0.000 0.434 141 S N 1.661 117.350 115.700 -0.018 0.000 2.345 141 S HA -0.136 4.334 4.470 -0.000 0.000 0.220 141 S C 1.798 176.386 174.600 -0.020 0.000 1.031 141 S CA 1.359 59.547 58.200 -0.020 0.000 0.996 141 S CB -0.133 63.057 63.200 -0.017 0.000 0.882 141 S HN 0.412 nan 8.310 nan 0.000 0.445 142 N N 1.293 119.983 118.700 -0.017 0.000 2.166 142 N HA -0.112 4.628 4.740 -0.000 0.000 0.186 142 N C 1.757 177.257 175.510 -0.017 0.000 1.019 142 N CA 1.388 54.429 53.050 -0.015 0.000 0.856 142 N CB -0.676 37.804 38.487 -0.012 0.000 0.993 142 N HN 0.520 nan 8.380 nan 0.000 0.426 143 E N 1.335 121.524 120.200 -0.018 0.000 2.077 143 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 143 E C 1.796 178.380 176.600 -0.027 0.000 0.989 143 E CA 0.580 56.968 56.400 -0.020 0.000 0.800 143 E CB -0.418 29.271 29.700 -0.019 0.000 0.746 143 E HN 0.255 nan 8.360 nan 0.000 0.452 144 I N -0.024 120.527 120.570 -0.030 0.000 2.353 144 I HA -0.100 4.070 4.170 -0.000 0.000 0.248 144 I C 1.930 178.022 176.117 -0.041 0.000 1.119 144 I CA 1.043 62.319 61.300 -0.040 0.000 1.417 144 I CB -0.150 37.825 38.000 -0.042 0.000 1.078 144 I HN 0.178 nan 8.210 nan 0.000 0.421 145 L N -0.092 121.111 121.223 -0.033 0.000 2.201 145 L HA -0.118 4.222 4.340 -0.000 0.000 0.212 145 L C 2.660 179.514 176.870 -0.026 0.000 1.105 145 L CA 0.939 55.761 54.840 -0.030 0.000 0.775 145 L CB -0.590 41.455 42.059 -0.024 0.000 0.913 145 L HN 0.244 nan 8.230 nan 0.000 0.440 146 R N 0.631 121.117 120.500 -0.024 0.000 2.062 146 R HA -0.111 4.229 4.340 -0.000 0.000 0.229 146 R C 2.325 178.610 176.300 -0.025 0.000 1.128 146 R CA 1.165 57.253 56.100 -0.019 0.000 0.960 146 R CB -0.127 30.164 30.300 -0.015 0.000 0.855 146 R HN 0.280 nan 8.270 nan 0.000 0.432 147 L N 1.036 122.237 121.223 -0.037 0.000 2.083 147 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 147 L C 2.734 179.563 176.870 -0.069 0.000 1.083 147 L CA 1.489 56.295 54.840 -0.056 0.000 0.752 147 L CB -0.480 41.539 42.059 -0.067 0.000 0.899 147 L HN 0.282 nan 8.230 nan 0.000 0.433 148 K N 0.456 120.820 120.400 -0.059 0.000 2.026 148 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 148 K C 2.040 178.618 176.600 -0.036 0.000 1.048 148 K CA 1.593 57.846 56.287 -0.057 0.000 0.929 148 K CB -0.313 32.157 32.500 -0.050 0.000 0.713 148 K HN 0.304 nan 8.250 nan 0.000 0.439 149 G N 1.449 110.236 108.800 -0.022 0.000 2.408 149 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.217 149 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.217 149 G C 1.404 176.308 174.900 0.007 0.000 1.150 149 G CA 0.630 45.727 45.100 -0.006 0.000 0.776 149 G HN 0.293 nan 8.290 nan 0.000 0.542 150 L N 0.573 121.796 121.223 0.001 0.000 1.994 150 L HA -0.001 4.339 4.340 -0.000 0.000 0.208 150 L C 2.786 179.676 176.870 0.035 0.000 1.071 150 L CA 1.675 56.529 54.840 0.023 0.000 0.745 150 L CB -0.440 41.627 42.059 0.014 0.000 0.892 150 L HN 0.098 nan 8.230 nan 0.000 0.431 151 M N -0.388 119.189 119.600 -0.039 0.000 2.065 151 M HA -0.229 4.251 4.480 -0.000 0.000 0.259 151 M C 2.128 178.491 176.300 0.104 0.000 1.071 151 M CA 1.693 56.953 55.300 -0.066 0.000 1.109 151 M CB -1.782 30.674 32.600 -0.239 0.000 1.313 151 M HN 0.334 nan 8.290 nan 0.000 0.408 152 N N 0.546 119.277 118.700 0.051 0.000 2.137 152 N HA -0.140 4.600 4.740 -0.000 0.000 0.190 152 N C 1.884 177.440 175.510 0.076 0.000 1.017 152 N CA 1.636 54.726 53.050 0.066 0.000 0.859 152 N CB -0.523 37.982 38.487 0.030 0.000 1.002 152 N HN 0.376 nan 8.380 nan 0.000 0.428 153 S N 0.709 116.450 115.700 0.069 0.000 2.354 153 S HA -0.048 4.422 4.470 -0.000 0.000 0.219 153 S C 1.994 176.643 174.600 0.083 0.000 1.035 153 S CA 0.952 59.191 58.200 0.065 0.000 1.037 153 S CB -0.353 62.885 63.200 0.062 0.000 0.956 153 S HN 0.272 nan 8.310 nan 0.000 0.428 154 I N 1.059 121.706 120.570 0.129 0.000 2.208 154 I HA -0.173 3.997 4.170 -0.000 0.000 0.245 154 I C 2.388 178.525 176.117 0.034 0.000 1.097 154 I CA 0.811 62.172 61.300 0.102 0.000 1.363 154 I CB -0.510 37.587 38.000 0.161 0.000 1.051 154 I HN 0.304 nan 8.210 nan 0.000 0.413 155 L N 1.098 122.388 121.223 0.112 0.000 2.013 155 L HA -0.255 4.085 4.340 -0.000 0.000 0.212 155 L C 2.743 179.641 176.870 0.046 0.000 1.073 155 L CA 2.324 57.206 54.840 0.071 0.000 0.753 155 L CB -1.161 40.989 42.059 0.152 0.000 0.890 155 L HN 0.252 nan 8.230 nan 0.000 0.432 156 A N -1.207 121.643 122.820 0.050 0.000 1.865 156 A HA -0.334 3.986 4.320 -0.000 0.000 0.217 156 A C 2.263 179.849 177.584 0.002 0.000 1.191 156 A CA 2.046 54.096 52.037 0.022 0.000 0.623 156 A CB -0.775 18.236 19.000 0.018 0.000 0.826 156 A HN 0.608 nan 8.150 nan 0.000 0.444 157 Q N -0.265 119.540 119.800 0.008 0.000 2.014 157 Q HA -0.302 4.038 4.340 -0.000 0.000 0.207 157 Q C 1.812 177.800 176.000 -0.020 0.000 0.993 157 Q CA 2.373 58.176 55.803 0.000 0.000 0.850 157 Q CB -0.344 28.404 28.738 0.018 0.000 0.916 157 Q HN 0.611 nan 8.270 nan 0.000 0.417 158 N N 0.239 118.913 118.700 -0.043 0.000 2.149 158 N HA -0.147 4.593 4.740 -0.000 0.000 0.188 158 N C 1.845 177.328 175.510 -0.046 0.000 1.019 158 N CA 1.695 54.703 53.050 -0.069 0.000 0.857 158 N CB -0.286 38.111 38.487 -0.149 0.000 0.997 158 N HN 0.522 nan 8.380 nan 0.000 0.426 159 S N -2.056 113.632 115.700 -0.020 0.000 2.288 159 S HA 0.336 4.806 4.470 -0.000 0.000 0.198 159 S C 1.587 176.159 174.600 -0.047 0.000 1.021 159 S CA 1.047 59.241 58.200 -0.010 0.000 0.973 159 S CB -0.242 62.977 63.200 0.032 0.000 0.946 159 S HN 0.345 nan 8.310 nan 0.000 0.470 160 G N -0.406 108.351 108.800 -0.071 0.000 3.990 160 G HA2 0.081 4.041 3.960 -0.000 0.000 0.213 160 G HA3 0.081 4.041 3.960 -0.000 0.000 0.213 160 G C -0.338 174.502 174.900 -0.100 0.000 0.849 160 G CA -0.499 44.555 45.100 -0.077 0.000 0.857 160 G HN 0.380 nan 8.290 nan 0.000 0.484 161 Q N 1.894 121.605 119.800 -0.149 0.000 2.432 161 Q HA 0.394 4.734 4.340 -0.000 0.000 0.264 161 Q C 0.817 176.768 176.000 -0.081 0.000 1.035 161 Q CA 0.594 56.297 55.803 -0.168 0.000 0.908 161 Q CB 1.155 29.739 28.738 -0.257 0.000 1.280 161 Q HN 0.606 nan 8.270 nan 0.000 0.455 162 S N 1.211 116.870 115.700 -0.069 0.000 2.617 162 S HA 0.153 4.623 4.470 -0.000 0.000 0.269 162 S C 1.226 175.813 174.600 -0.022 0.000 1.292 162 S CA -0.887 57.290 58.200 -0.038 0.000 1.010 162 S CB 0.753 63.932 63.200 -0.035 0.000 0.944 162 S HN 0.606 nan 8.310 nan 0.000 0.536 163 L N 1.040 122.257 121.223 -0.010 0.000 2.034 163 L HA -0.184 4.156 4.340 -0.000 0.000 0.217 163 L C 2.240 179.107 176.870 -0.004 0.000 1.077 163 L CA 2.328 57.168 54.840 -0.000 0.000 0.769 163 L CB -1.687 40.373 42.059 0.002 0.000 0.890 163 L HN 0.840 nan 8.230 nan 0.000 0.435 164 E N -1.114 119.078 120.200 -0.012 0.000 2.106 164 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 164 E C 2.139 178.727 176.600 -0.021 0.000 0.984 164 E CA 0.551 56.941 56.400 -0.016 0.000 0.806 164 E CB -0.179 29.511 29.700 -0.017 0.000 0.750 164 E HN 0.379 nan 8.360 nan 0.000 0.458 165 Q N 0.375 120.159 119.800 -0.026 0.000 1.975 165 Q HA -0.146 4.194 4.340 -0.000 0.000 0.205 165 Q C 2.196 178.189 176.000 -0.011 0.000 0.990 165 Q CA 1.067 56.852 55.803 -0.030 0.000 0.845 165 Q CB -0.457 28.247 28.738 -0.057 0.000 0.913 165 Q HN 0.266 nan 8.270 nan 0.000 0.420 166 I N 0.772 121.356 120.570 0.023 0.000 2.091 166 I HA -0.352 3.818 4.170 -0.000 0.000 0.240 166 I C 2.325 178.441 176.117 -0.001 0.000 1.046 166 I CA 1.824 63.160 61.300 0.060 0.000 1.306 166 I CB -1.776 36.267 38.000 0.073 0.000 1.018 166 I HN 0.153 nan 8.210 nan 0.000 0.404 167 A N 0.515 123.331 122.820 -0.007 0.000 1.859 167 A HA -0.299 4.021 4.320 -0.000 0.000 0.217 167 A C 2.489 180.047 177.584 -0.044 0.000 1.198 167 A CA 2.430 54.455 52.037 -0.020 0.000 0.629 167 A CB -0.803 18.188 19.000 -0.015 0.000 0.830 167 A HN 0.459 nan 8.150 nan 0.000 0.446 168 K N -0.816 119.553 120.400 -0.050 0.000 2.044 168 K HA -0.243 4.077 4.320 -0.000 0.000 0.210 168 K C 1.508 178.036 176.600 -0.120 0.000 1.049 168 K CA 1.957 58.205 56.287 -0.066 0.000 0.927 168 K CB -0.335 32.131 32.500 -0.056 0.000 0.713 168 K HN 0.454 nan 8.250 nan 0.000 0.443 169 D N -0.005 120.281 120.400 -0.189 0.000 2.097 169 D HA -0.122 4.518 4.640 -0.000 0.000 0.195 169 D C 1.793 177.881 176.300 -0.354 0.000 0.989 169 D CA 1.986 55.727 54.000 -0.433 0.000 0.827 169 D CB -0.374 40.048 40.800 -0.631 0.000 0.966 169 D HN 0.471 nan 8.370 nan 0.000 0.456 170 T N -1.647 112.805 114.554 -0.170 0.000 3.160 170 T HA -0.058 4.292 4.350 -0.000 0.000 0.257 170 T C 1.329 176.020 174.700 -0.014 0.000 1.147 170 T CA 0.728 62.799 62.100 -0.048 0.000 1.064 170 T CB 0.053 68.930 68.868 0.015 0.000 0.949 170 T HN -0.036 nan 8.240 nan 0.000 0.526 171 D N 1.350 121.725 120.400 -0.041 0.000 2.149 171 D HA -0.126 4.514 4.640 -0.000 0.000 0.194 171 D C 1.207 177.506 176.300 -0.002 0.000 1.001 171 D CA 1.183 55.168 54.000 -0.024 0.000 0.849 171 D CB 0.261 41.045 40.800 -0.027 0.000 0.939 171 D HN 0.438 nan 8.370 nan 0.000 0.449 172 R N -0.495 120.019 120.500 0.023 0.000 2.930 172 R HA 0.295 4.635 4.340 -0.000 0.000 0.257 172 R C -1.095 175.272 176.300 0.111 0.000 1.107 172 R CA -0.953 55.184 56.100 0.062 0.000 0.999 172 R CB 0.843 31.183 30.300 0.067 0.000 1.209 172 R HN -0.026 nan 8.270 nan 0.000 0.486 173 D N 0.959 121.439 120.400 0.134 0.000 2.533 173 D HA -0.036 4.604 4.640 -0.000 0.000 0.236 173 D C -1.101 175.276 176.300 0.128 0.000 1.137 173 D CA 1.085 55.137 54.000 0.087 0.000 0.867 173 D CB 0.201 41.074 40.800 0.122 0.000 1.170 173 D HN 0.132 nan 8.370 nan 0.000 0.474 174 F N 4.221 124.028 119.950 -0.239 0.000 2.532 174 F HA 0.284 4.811 4.527 -0.000 0.000 0.365 174 F C -1.492 174.133 175.800 -0.293 0.000 1.112 174 F CA -0.896 56.999 58.000 -0.174 0.000 1.082 174 F CB 0.174 39.081 39.000 -0.156 0.000 1.319 174 F HN 0.182 nan 8.300 nan 0.000 0.457 175 Y N 5.771 125.872 120.300 -0.332 0.000 2.308 175 Y HA 0.655 5.205 4.550 -0.000 0.000 0.329 175 Y C 0.219 175.806 175.900 -0.522 0.000 1.111 175 Y CA -0.422 57.473 58.100 -0.342 0.000 1.179 175 Y CB 1.338 39.691 38.460 -0.178 0.000 1.201 175 Y HN 0.437 nan 8.280 nan 0.000 0.483 176 M N 1.608 121.043 119.600 -0.275 0.000 2.593 176 M HA 0.447 4.927 4.480 -0.000 0.000 0.290 176 M C -0.514 175.715 176.300 -0.117 0.000 1.244 176 M CA -0.951 54.183 55.300 -0.277 0.000 0.857 176 M CB 2.554 34.938 32.600 -0.359 0.000 1.738 176 M HN 0.649 nan 8.290 nan 0.000 0.461 177 S N 0.462 116.112 115.700 -0.083 0.000 2.693 177 S HA 0.672 5.142 4.470 -0.000 0.000 0.276 177 S C 0.942 175.520 174.600 -0.037 0.000 1.192 177 S CA -0.192 57.984 58.200 -0.039 0.000 0.994 177 S CB 1.423 64.608 63.200 -0.025 0.000 1.012 177 S HN 0.797 nan 8.310 nan 0.000 0.550 178 A N 1.602 124.406 122.820 -0.027 0.000 1.859 178 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 178 A C 2.135 179.712 177.584 -0.013 0.000 1.198 178 A CA 2.322 54.347 52.037 -0.020 0.000 0.629 178 A CB -1.295 17.689 19.000 -0.028 0.000 0.830 178 A HN 0.860 nan 8.150 nan 0.000 0.446 179 K N 0.022 120.411 120.400 -0.019 0.000 2.020 179 K HA -0.176 4.144 4.320 -0.000 0.000 0.212 179 K C 1.935 178.542 176.600 0.012 0.000 1.050 179 K CA 2.166 58.450 56.287 -0.005 0.000 0.929 179 K CB -0.421 32.072 32.500 -0.012 0.000 0.714 179 K HN 0.662 nan 8.250 nan 0.000 0.443 180 E N -0.559 119.643 120.200 0.003 0.000 2.097 180 E HA -0.225 4.125 4.350 -0.000 0.000 0.196 180 E C 1.916 178.549 176.600 0.054 0.000 1.000 180 E CA 1.161 57.574 56.400 0.021 0.000 0.804 180 E CB -0.246 29.439 29.700 -0.024 0.000 0.740 180 E HN 0.441 nan 8.360 nan 0.000 0.454 181 A N 1.686 124.514 122.820 0.014 0.000 2.019 181 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 181 A C 2.062 179.705 177.584 0.098 0.000 1.164 181 A CA 1.621 53.681 52.037 0.037 0.000 0.644 181 A CB -0.376 18.615 19.000 -0.015 0.000 0.805 181 A HN 0.104 nan 8.150 nan 0.000 0.449 182 K N -0.041 120.398 120.400 0.065 0.000 2.031 182 K HA -0.122 4.198 4.320 -0.000 0.000 0.205 182 K C 1.717 178.360 176.600 0.072 0.000 1.049 182 K CA 1.399 57.719 56.287 0.056 0.000 0.939 182 K CB -0.210 32.312 32.500 0.036 0.000 0.717 182 K HN 0.574 nan 8.250 nan 0.000 0.438 183 E N -0.593 119.656 120.200 0.081 0.000 2.265 183 E HA -0.213 4.137 4.350 -0.000 0.000 0.196 183 E C 1.620 178.285 176.600 0.107 0.000 0.996 183 E CA 0.954 57.400 56.400 0.077 0.000 0.832 183 E CB -0.094 29.652 29.700 0.076 0.000 0.756 183 E HN 0.393 nan 8.360 nan 0.000 0.491 184 Y N 0.176 120.497 120.300 0.034 0.000 2.475 184 Y HA 0.037 4.587 4.550 -0.000 0.000 0.289 184 Y C 1.503 177.421 175.900 0.030 0.000 1.121 184 Y CA 1.279 59.412 58.100 0.055 0.000 1.257 184 Y CB 0.648 39.166 38.460 0.096 0.000 1.026 184 Y HN 0.086 nan 8.280 nan 0.000 0.555 185 G N -0.403 108.472 108.800 0.126 0.000 2.148 185 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.203 185 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.203 185 G C 0.765 175.711 174.900 0.076 0.000 0.993 185 G CA 0.327 45.454 45.100 0.046 0.000 0.661 185 G HN 0.387 nan 8.290 nan 0.000 0.518 186 L N 0.028 121.332 121.223 0.135 0.000 2.209 186 L HA 0.389 4.729 4.340 -0.000 0.000 0.207 186 L C 1.765 178.632 176.870 -0.005 0.000 1.094 186 L CA 1.269 56.152 54.840 0.071 0.000 0.790 186 L CB -0.176 41.931 42.059 0.079 0.000 0.932 186 L HN 0.607 nan 8.230 nan 0.000 0.447 187 I N -5.365 115.205 120.570 -0.001 0.000 3.067 187 I HA 0.385 4.555 4.170 -0.000 0.000 0.312 187 I C -0.127 175.968 176.117 -0.037 0.000 1.073 187 I CA -0.835 60.442 61.300 -0.039 0.000 1.016 187 I CB 1.789 39.777 38.000 -0.020 0.000 1.227 187 I HN -0.203 nan 8.210 nan 0.000 0.456 188 D N 1.008 121.364 120.400 -0.074 0.000 2.527 188 D HA 0.106 4.746 4.640 -0.000 0.000 0.249 188 D C 0.202 176.515 176.300 0.020 0.000 1.029 188 D CA 0.974 54.943 54.000 -0.052 0.000 0.951 188 D CB 0.412 41.137 40.800 -0.124 0.000 1.093 188 D HN 0.485 nan 8.370 nan 0.000 0.464 189 K N 0.352 120.807 120.400 0.091 0.000 2.306 189 K HA 0.503 4.823 4.320 -0.000 0.000 0.236 189 K C -1.293 175.415 176.600 0.181 0.000 1.013 189 K CA -0.536 55.859 56.287 0.181 0.000 0.857 189 K CB 2.595 35.293 32.500 0.329 0.000 1.214 189 K HN -0.289 nan 8.250 nan 0.000 0.449 190 V N 4.251 124.230 119.914 0.108 0.000 2.313 190 V HA 0.191 4.311 4.120 -0.000 0.000 0.262 190 V C -0.219 175.884 176.094 0.016 0.000 1.011 190 V CA -0.683 61.652 62.300 0.058 0.000 0.858 190 V CB 0.630 32.462 31.823 0.015 0.000 1.104 190 V HN 0.714 nan 8.190 nan 0.000 0.456 191 L N 3.101 124.322 121.223 -0.002 0.000 3.544 191 L HA -0.087 4.253 4.340 -0.000 0.000 0.318 191 L C 0.814 177.655 176.870 -0.050 0.000 1.166 191 L CA 0.796 55.592 54.840 -0.072 0.000 1.181 191 L CB -0.648 41.322 42.059 -0.149 0.000 1.594 191 L HN 0.671 nan 8.230 nan 0.000 0.395 192 Q N 0.000 119.775 119.800 -0.042 0.000 2.315 192 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 192 Q CA 0.000 55.777 55.803 -0.044 0.000 1.022 192 Q CB 0.000 28.708 28.738 -0.050 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481