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 2aq3_1_B DATA FIRST_RESID 2 DATA SEQUENCE SQPDPMPDDL HKSSEFTGTM GNMKYLYDDH YVSATKVKSV DKFLAHDLIY DATA SEQUENCE NISDKKLKNY DKVKTELLNE DLAKKYKDEV VDVYGSNYYV NcYFSSKDGK DATA SEQUENCE VTGGKTcMYG GITKHEGNHF DNGNLQNVLV RVYENKRNTI SFEVQTDKKS DATA SEQUENCE VTAQELDIKA RNFLINKKNL YEFNSSPYET GYIKFIENNG NTFWYDMMPA DATA SEQUENCE PGDKFDQSKY LMMYNDNKTV DSKSVKIEVH LTTK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.659 174.600 0.098 0.000 1.055 2 S CA 0.000 58.252 58.200 0.088 0.000 1.107 2 S CB 0.000 63.251 63.200 0.085 0.000 0.593 3 Q N 3.104 122.975 119.800 0.118 0.000 2.342 3 Q HA 0.150 4.490 4.340 -0.001 0.000 0.330 3 Q C -2.131 173.980 176.000 0.185 0.000 1.117 3 Q CA -0.624 55.266 55.803 0.145 0.000 1.010 3 Q CB -0.583 28.241 28.738 0.143 0.000 1.204 3 Q HN 0.239 nan 8.270 nan 0.000 0.400 4 P HA 0.043 nan 4.420 nan 0.000 0.272 4 P C -0.921 176.427 177.300 0.080 0.000 1.254 4 P CA -0.089 63.061 63.100 0.084 0.000 0.795 4 P CB 0.474 32.195 31.700 0.035 0.000 1.022 5 D N 0.415 120.696 120.400 -0.198 0.000 2.471 5 D HA 0.291 4.930 4.640 -0.001 0.000 0.245 5 D C -2.108 173.702 176.300 -0.818 0.000 1.116 5 D CA -1.502 52.160 54.000 -0.563 0.000 0.853 5 D CB 0.243 40.829 40.800 -0.357 0.000 1.123 5 D HN 0.211 nan 8.370 nan 0.000 0.540 6 P HA -0.036 nan 4.420 nan 0.000 0.264 6 P C -0.384 176.493 177.300 -0.706 0.000 1.179 6 P CA 0.108 62.447 63.100 -1.268 0.000 0.763 6 P CB 0.776 31.232 31.700 -2.074 0.000 0.806 7 M N 4.015 123.368 119.600 -0.411 0.000 2.537 7 M HA 0.258 4.737 4.480 -0.001 0.000 0.324 7 M C -1.515 174.684 176.300 -0.169 0.000 1.187 7 M CA -2.445 52.712 55.300 -0.238 0.000 0.993 7 M CB 1.989 34.496 32.600 -0.154 0.000 1.666 7 M HN 0.120 nan 8.290 nan 0.000 0.461 8 P HA -0.179 nan 4.420 nan 0.000 0.223 8 P C -0.695 176.602 177.300 -0.006 0.000 1.138 8 P CA 1.493 64.574 63.100 -0.032 0.000 0.787 8 P CB 0.085 31.779 31.700 -0.010 0.000 0.752 9 D N -3.110 117.277 120.400 -0.022 0.000 2.489 9 D HA -0.019 4.621 4.640 -0.001 0.000 0.231 9 D C 0.824 177.136 176.300 0.019 0.000 1.114 9 D CA 0.083 54.091 54.000 0.012 0.000 0.842 9 D CB -0.220 40.584 40.800 0.006 0.000 1.133 9 D HN 0.030 nan 8.370 nan 0.000 0.506 10 D N 0.353 120.740 120.400 -0.022 0.000 2.349 10 D HA 0.055 4.694 4.640 -0.001 0.000 0.224 10 D C 0.164 176.479 176.300 0.025 0.000 1.029 10 D CA 0.347 54.351 54.000 0.006 0.000 0.879 10 D CB 0.468 41.241 40.800 -0.044 0.000 0.906 10 D HN 0.236 nan 8.370 nan 0.000 0.528 11 L N 1.003 122.232 121.223 0.010 0.000 2.296 11 L HA 0.259 4.599 4.340 -0.001 0.000 0.286 11 L C 0.219 177.184 176.870 0.158 0.000 1.023 11 L CA -0.695 54.180 54.840 0.058 0.000 0.812 11 L CB 1.215 43.306 42.059 0.053 0.000 1.223 11 L HN -0.061 nan 8.230 nan 0.000 0.421 12 H N 4.057 123.224 119.070 0.163 0.000 3.167 12 H HA -0.007 4.548 4.556 -0.000 0.000 0.306 12 H C -0.396 175.009 175.328 0.128 0.000 0.965 12 H CA -0.047 56.085 56.048 0.141 0.000 1.408 12 H CB 0.415 30.265 29.762 0.147 0.000 1.406 12 H HN 0.299 nan 8.280 nan 0.000 0.576 13 K N 2.212 122.751 120.400 0.233 0.000 2.138 13 K HA 0.088 4.407 4.320 -0.001 0.000 0.263 13 K C 1.075 177.774 176.600 0.165 0.000 0.965 13 K CA -0.419 55.974 56.287 0.177 0.000 0.868 13 K CB 1.897 34.481 32.500 0.140 0.000 1.083 13 K HN 0.646 nan 8.250 nan 0.000 0.443 14 S N 0.603 116.397 115.700 0.158 0.000 2.383 14 S HA -0.168 4.302 4.470 -0.001 0.000 0.227 14 S C 1.694 176.402 174.600 0.180 0.000 1.026 14 S CA 1.616 59.914 58.200 0.162 0.000 0.981 14 S CB -0.342 62.952 63.200 0.156 0.000 0.818 14 S HN 0.629 nan 8.310 nan 0.000 0.472 15 S N 1.005 116.787 115.700 0.137 0.000 2.555 15 S HA 0.113 4.582 4.470 -0.001 0.000 0.230 15 S C 1.216 175.877 174.600 0.101 0.000 0.978 15 S CA 0.481 58.744 58.200 0.106 0.000 0.934 15 S CB -0.452 62.796 63.200 0.080 0.000 0.766 15 S HN 0.713 nan 8.310 nan 0.000 0.533 16 E N -0.014 120.262 120.200 0.127 0.000 2.463 16 E HA 0.286 4.636 4.350 -0.001 0.000 0.193 16 E C -0.671 176.017 176.600 0.147 0.000 1.041 16 E CA -0.365 56.100 56.400 0.110 0.000 0.879 16 E CB 0.244 30.008 29.700 0.106 0.000 0.997 16 E HN 0.587 nan 8.360 nan 0.000 0.478 17 F N 1.048 120.996 119.950 -0.002 0.000 2.415 17 F HA 0.187 4.715 4.527 0.001 0.000 0.348 17 F C 0.892 176.679 175.800 -0.022 0.000 1.119 17 F CA -0.280 57.705 58.000 -0.024 0.000 1.069 17 F CB 1.291 40.260 39.000 -0.052 0.000 1.124 17 F HN -0.174 nan 8.300 nan 0.000 0.472 18 T N 1.271 115.431 114.554 -0.658 0.000 2.975 18 T HA 0.319 4.668 4.350 -0.001 0.000 0.261 18 T C 1.224 175.556 174.700 -0.614 0.000 0.984 18 T CA 0.260 62.075 62.100 -0.475 0.000 0.911 18 T CB -0.392 68.332 68.868 -0.239 0.000 1.127 18 T HN 0.682 nan 8.240 nan 0.000 0.514 19 G N 1.664 109.852 108.800 -1.021 0.000 2.268 19 G HA2 0.314 4.274 3.960 -0.001 0.000 0.330 19 G HA3 0.314 4.274 3.960 -0.001 0.000 0.330 19 G C -0.473 174.149 174.900 -0.464 0.000 1.413 19 G CA 0.146 44.818 45.100 -0.712 0.000 1.094 19 G HN 0.367 nan 8.290 nan 0.000 0.581 20 T N 0.507 114.970 114.554 -0.152 0.000 2.791 20 T HA 0.273 4.622 4.350 -0.001 0.000 0.288 20 T C 0.952 175.661 174.700 0.015 0.000 0.999 20 T CA -0.330 61.670 62.100 -0.167 0.000 0.952 20 T CB 1.454 70.168 68.868 -0.257 0.000 0.938 20 T HN 0.405 nan 8.240 nan 0.000 0.444 21 M N 3.212 122.802 119.600 -0.016 0.000 2.659 21 M HA 0.226 4.706 4.480 -0.001 0.000 0.243 21 M C 1.933 178.162 176.300 -0.118 0.000 1.111 21 M CA 0.891 56.177 55.300 -0.023 0.000 1.070 21 M CB -0.406 32.212 32.600 0.031 0.000 1.525 21 M HN 0.670 nan 8.290 nan 0.000 0.517 22 G N 0.008 108.710 108.800 -0.163 0.000 2.559 22 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.216 22 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.216 22 G C 1.465 176.414 174.900 0.083 0.000 1.126 22 G CA 0.502 45.605 45.100 0.005 0.000 0.778 22 G HN 0.453 nan 8.290 nan 0.000 0.543 23 N N -0.525 118.207 118.700 0.054 0.000 2.439 23 N HA 0.071 4.810 4.740 -0.001 0.000 0.176 23 N C 1.990 177.699 175.510 0.331 0.000 1.029 23 N CA 0.137 53.299 53.050 0.186 0.000 0.886 23 N CB -0.053 38.586 38.487 0.253 0.000 1.057 23 N HN 0.099 nan 8.380 nan 0.000 0.437 24 M N 2.167 121.756 119.600 -0.017 0.000 2.539 24 M HA -0.252 4.228 4.480 -0.001 0.000 0.265 24 M C 2.036 178.307 176.300 -0.047 0.000 1.064 24 M CA 1.873 56.997 55.300 -0.294 0.000 1.077 24 M CB -0.805 31.196 32.600 -0.998 0.000 1.246 24 M HN 0.094 nan 8.290 nan 0.000 0.470 25 K N -1.425 118.947 120.400 -0.045 0.000 2.071 25 K HA -0.317 4.002 4.320 -0.001 0.000 0.217 25 K C 2.098 178.900 176.600 0.338 0.000 1.054 25 K CA 2.483 58.973 56.287 0.339 0.000 0.937 25 K CB -1.100 31.583 32.500 0.304 0.000 0.719 25 K HN 0.527 nan 8.250 nan 0.000 0.454 26 Y N 1.122 121.505 120.300 0.138 0.000 2.228 26 Y HA -0.220 4.330 4.550 0.000 0.000 0.285 26 Y C 1.577 177.484 175.900 0.012 0.000 1.178 26 Y CA 1.912 60.044 58.100 0.054 0.000 1.202 26 Y CB -0.065 38.387 38.460 -0.013 0.000 0.974 26 Y HN 0.115 nan 8.280 nan 0.000 0.527 27 L N -1.312 119.995 121.223 0.139 0.000 2.465 27 L HA -0.160 4.179 4.340 -0.001 0.000 0.224 27 L C 0.752 177.510 176.870 -0.186 0.000 1.145 27 L CA 1.131 55.945 54.840 -0.044 0.000 0.834 27 L CB -0.250 41.749 42.059 -0.100 0.000 0.944 27 L HN 0.343 nan 8.230 nan 0.000 0.451 28 Y N -3.228 117.259 120.300 0.312 0.000 2.590 28 Y HA 0.163 4.712 4.550 -0.001 0.000 0.263 28 Y C 0.427 176.489 175.900 0.270 0.000 1.069 28 Y CA -0.933 57.366 58.100 0.330 0.000 1.242 28 Y CB 0.624 39.321 38.460 0.395 0.000 1.357 28 Y HN -0.107 nan 8.280 nan 0.000 0.556 29 D N 2.311 122.901 120.400 0.317 0.000 2.374 29 D HA 0.036 4.675 4.640 -0.001 0.000 0.240 29 D C -0.275 176.136 176.300 0.185 0.000 1.229 29 D CA 0.276 54.418 54.000 0.236 0.000 0.895 29 D CB -0.066 40.854 40.800 0.199 0.000 1.046 29 D HN 0.265 nan 8.370 nan 0.000 0.498 30 D N 3.364 123.891 120.400 0.212 0.000 2.916 30 D HA -0.315 4.324 4.640 -0.001 0.000 0.211 30 D C -1.284 175.092 176.300 0.128 0.000 1.260 30 D CA 1.207 55.328 54.000 0.203 0.000 0.711 30 D CB -1.061 39.828 40.800 0.149 0.000 0.915 30 D HN 0.574 nan 8.370 nan 0.000 0.391 31 H N 1.519 120.602 119.070 0.022 0.000 3.096 31 H HA 0.566 5.122 4.556 -0.000 0.000 0.335 31 H C -1.459 173.809 175.328 -0.101 0.000 0.990 31 H CA -0.555 55.371 56.048 -0.204 0.000 1.393 31 H CB 0.507 30.033 29.762 -0.393 0.000 1.742 31 H HN 0.244 nan 8.280 nan 0.000 0.501 32 Y N 1.585 121.505 120.300 -0.634 0.000 2.717 32 Y HA 0.462 5.012 4.550 -0.001 0.000 0.345 32 Y C -1.887 173.672 175.900 -0.568 0.000 1.187 32 Y CA -1.354 56.314 58.100 -0.720 0.000 1.128 32 Y CB -0.211 37.828 38.460 -0.700 0.000 1.360 32 Y HN 0.368 nan 8.280 nan 0.000 0.467 33 V N 1.430 121.150 119.914 -0.324 0.000 3.385 33 V HA 0.725 4.845 4.120 -0.001 0.000 0.301 33 V C 0.091 176.123 176.094 -0.104 0.000 1.082 33 V CA 0.218 62.394 62.300 -0.206 0.000 1.085 33 V CB 1.338 33.013 31.823 -0.248 0.000 1.152 33 V HN 0.906 nan 8.190 nan 0.000 0.465 34 S N 0.334 116.025 115.700 -0.014 0.000 2.605 34 S HA 0.613 5.082 4.470 -0.001 0.000 0.324 34 S C -1.183 173.463 174.600 0.077 0.000 0.978 34 S CA 0.167 58.414 58.200 0.079 0.000 0.864 34 S CB 0.630 63.972 63.200 0.237 0.000 1.095 34 S HN 1.772 nan 8.310 nan 0.000 0.460 35 A N 3.241 126.097 122.820 0.059 0.000 2.532 35 A HA 0.707 5.027 4.320 -0.001 0.000 0.296 35 A C -0.699 176.903 177.584 0.030 0.000 1.058 35 A CA -0.582 51.470 52.037 0.025 0.000 0.729 35 A CB 1.611 20.587 19.000 -0.040 0.000 1.285 35 A HN 0.696 nan 8.150 nan 0.000 0.396 36 T N 2.241 116.827 114.554 0.053 0.000 2.770 36 T HA 0.604 4.953 4.350 -0.001 0.000 0.283 36 T C -0.225 174.465 174.700 -0.017 0.000 0.988 36 T CA -0.314 61.839 62.100 0.089 0.000 0.957 36 T CB 0.683 69.618 68.868 0.111 0.000 0.930 36 T HN 0.962 nan 8.240 nan 0.000 0.443 37 K N 1.976 122.329 120.400 -0.079 0.000 4.672 37 K HA -0.083 4.237 4.320 -0.001 0.000 0.423 37 K C -0.878 175.627 176.600 -0.159 0.000 1.135 37 K CA -0.036 56.056 56.287 -0.324 0.000 1.181 37 K CB -1.484 30.671 32.500 -0.575 0.000 1.617 37 K HN 0.651 nan 8.250 nan 0.000 0.416 38 V N -1.212 118.651 119.914 -0.085 0.000 3.178 38 V HA 0.775 4.895 4.120 -0.001 0.000 0.302 38 V C -1.137 175.008 176.094 0.085 0.000 1.262 38 V CA -0.985 61.311 62.300 -0.008 0.000 1.030 38 V CB 2.039 33.854 31.823 -0.013 0.000 1.074 38 V HN 0.428 nan 8.190 nan 0.000 0.438 39 K N 1.682 122.181 120.400 0.166 0.000 2.471 39 K HA 0.640 4.960 4.320 -0.001 0.000 0.252 39 K C 0.040 176.769 176.600 0.215 0.000 0.938 39 K CA 0.037 56.444 56.287 0.200 0.000 0.796 39 K CB 2.069 34.623 32.500 0.091 0.000 1.161 39 K HN 1.498 nan 8.250 nan 0.000 0.425 40 S N 2.338 118.129 115.700 0.151 0.000 2.571 40 S HA -0.063 4.406 4.470 -0.001 0.000 0.298 40 S C 0.884 175.390 174.600 -0.156 0.000 1.280 40 S CA 0.227 58.226 58.200 -0.335 0.000 1.052 40 S CB 0.829 63.776 63.200 -0.421 0.000 0.799 40 S HN 0.728 nan 8.310 nan 0.000 0.501 41 V N -0.353 119.454 119.914 -0.178 0.000 3.528 41 V HA 0.446 4.565 4.120 -0.001 0.000 0.294 41 V C 0.073 176.129 176.094 -0.064 0.000 1.404 41 V CA 0.864 63.120 62.300 -0.074 0.000 1.065 41 V CB -0.694 31.113 31.823 -0.025 0.000 0.904 41 V HN 1.028 nan 8.190 nan 0.000 0.435 42 D N -0.568 119.772 120.400 -0.100 0.000 2.913 42 D HA 0.359 4.999 4.640 -0.001 0.000 0.293 42 D C -1.506 174.733 176.300 -0.102 0.000 1.238 42 D CA -0.460 53.503 54.000 -0.062 0.000 0.738 42 D CB 1.495 42.284 40.800 -0.019 0.000 1.254 42 D HN 0.254 nan 8.370 nan 0.000 0.429 43 K N 0.534 120.908 120.400 -0.044 0.000 2.536 43 K HA 0.524 4.844 4.320 -0.001 0.000 0.269 43 K C -0.876 175.768 176.600 0.073 0.000 0.965 43 K CA -0.676 55.584 56.287 -0.045 0.000 0.860 43 K CB 1.605 34.083 32.500 -0.038 0.000 1.423 43 K HN 0.334 nan 8.250 nan 0.000 0.438 44 F N 2.179 122.067 119.950 -0.105 0.000 2.515 44 F HA 0.393 4.919 4.527 -0.001 0.000 0.267 44 F C -0.122 175.673 175.800 -0.008 0.000 0.923 44 F CA -0.345 57.642 58.000 -0.022 0.000 1.107 44 F CB 0.427 39.442 39.000 0.024 0.000 1.175 44 F HN 0.243 nan 8.300 nan 0.000 0.742 45 L N 0.087 121.168 121.223 -0.236 0.000 2.635 45 L HA 0.400 4.740 4.340 -0.001 0.000 0.250 45 L C 1.431 178.214 176.870 -0.145 0.000 1.117 45 L CA 0.090 54.752 54.840 -0.297 0.000 0.834 45 L CB 0.678 42.637 42.059 -0.167 0.000 1.544 45 L HN 0.267 nan 8.230 nan 0.000 0.511 46 A N -0.971 121.824 122.820 -0.042 0.000 1.984 46 A HA -0.102 4.217 4.320 -0.001 0.000 0.214 46 A C 1.709 179.305 177.584 0.020 0.000 1.173 46 A CA 0.486 52.519 52.037 -0.007 0.000 0.673 46 A CB -0.591 18.421 19.000 0.020 0.000 0.830 46 A HN 0.859 nan 8.150 nan 0.000 0.453 47 H N 0.248 119.327 119.070 0.015 0.000 2.572 47 H HA 0.184 4.740 4.556 -0.001 0.000 0.278 47 H C -0.911 174.444 175.328 0.045 0.000 1.050 47 H CA 0.795 56.866 56.048 0.037 0.000 1.168 47 H CB -0.455 29.337 29.762 0.050 0.000 1.316 47 H HN 0.562 nan 8.280 nan 0.000 0.610 48 D N -0.132 120.103 120.400 -0.276 0.000 2.583 48 D HA 0.535 5.175 4.640 -0.001 0.000 0.248 48 D C -1.004 175.193 176.300 -0.172 0.000 1.209 48 D CA -0.869 52.974 54.000 -0.262 0.000 0.848 48 D CB 1.598 42.164 40.800 -0.390 0.000 1.431 48 D HN 0.118 nan 8.370 nan 0.000 0.436 49 L N -0.080 121.022 121.223 -0.201 0.000 2.393 49 L HA 0.603 4.942 4.340 -0.001 0.000 0.260 49 L C -0.828 175.768 176.870 -0.457 0.000 1.002 49 L CA -1.129 53.533 54.840 -0.296 0.000 0.818 49 L CB 2.160 44.039 42.059 -0.299 0.000 1.369 49 L HN 0.461 nan 8.230 nan 0.000 0.412 50 I N 0.867 121.103 120.570 -0.557 0.000 2.509 50 I HA 0.449 4.618 4.170 -0.001 0.000 0.293 50 I C -1.386 174.389 176.117 -0.570 0.000 1.020 50 I CA -0.449 60.543 61.300 -0.514 0.000 1.088 50 I CB 2.239 40.019 38.000 -0.368 0.000 1.267 50 I HN 0.389 nan 8.210 nan 0.000 0.430 51 Y N 3.518 123.739 120.300 -0.131 0.000 2.512 51 Y HA 0.378 4.927 4.550 -0.001 0.000 0.348 51 Y C -0.059 175.828 175.900 -0.021 0.000 0.990 51 Y CA -1.000 57.062 58.100 -0.063 0.000 1.033 51 Y CB 1.741 40.161 38.460 -0.067 0.000 1.259 51 Y HN 0.385 nan 8.280 nan 0.000 0.461 52 N N 3.399 122.195 118.700 0.161 0.000 2.645 52 N HA 0.407 5.147 4.740 -0.001 0.000 0.233 52 N C -1.371 174.212 175.510 0.122 0.000 1.058 52 N CA 0.078 53.198 53.050 0.116 0.000 0.942 52 N CB 0.125 38.658 38.487 0.078 0.000 1.210 52 N HN 0.504 nan 8.380 nan 0.000 0.512 53 I N 0.719 121.378 120.570 0.148 0.000 2.466 53 I HA 0.292 4.461 4.170 -0.001 0.000 0.289 53 I C -0.083 176.138 176.117 0.173 0.000 1.026 53 I CA -0.560 60.828 61.300 0.148 0.000 1.078 53 I CB 1.832 39.927 38.000 0.158 0.000 1.249 53 I HN 0.098 nan 8.210 nan 0.000 0.429 54 S N 3.161 118.891 115.700 0.050 0.000 2.593 54 S HA 0.271 4.741 4.470 -0.001 0.000 0.297 54 S C -0.627 173.818 174.600 -0.258 0.000 1.112 54 S CA -0.630 57.507 58.200 -0.105 0.000 1.043 54 S CB 1.645 64.797 63.200 -0.080 0.000 1.054 54 S HN 0.555 nan 8.310 nan 0.000 0.516 55 D N 1.048 121.085 120.400 -0.605 0.000 2.371 55 D HA 0.176 4.815 4.640 -0.001 0.000 0.256 55 D C 0.600 176.745 176.300 -0.259 0.000 1.193 55 D CA 0.119 53.720 54.000 -0.664 0.000 0.881 55 D CB 0.826 41.142 40.800 -0.807 0.000 1.143 55 D HN 0.293 nan 8.370 nan 0.000 0.473 56 K N 3.053 123.359 120.400 -0.158 0.000 1.967 56 K HA -0.085 4.234 4.320 -0.001 0.000 0.212 56 K C 1.879 178.432 176.600 -0.079 0.000 1.044 56 K CA 1.272 57.506 56.287 -0.087 0.000 0.942 56 K CB 0.020 32.482 32.500 -0.063 0.000 0.726 56 K HN 0.308 nan 8.250 nan 0.000 0.440 57 K N 0.240 120.591 120.400 -0.082 0.000 1.977 57 K HA -0.126 4.193 4.320 -0.001 0.000 0.218 57 K C 1.500 178.076 176.600 -0.040 0.000 1.051 57 K CA 1.436 57.692 56.287 -0.051 0.000 0.953 57 K CB -0.292 32.184 32.500 -0.041 0.000 0.727 57 K HN -0.010 nan 8.250 nan 0.000 0.445 58 L N -1.158 120.039 121.223 -0.043 0.000 2.777 58 L HA 0.267 4.607 4.340 -0.001 0.000 0.218 58 L C 0.175 176.996 176.870 -0.081 0.000 1.960 58 L CA -0.766 54.049 54.840 -0.041 0.000 2.783 58 L CB 0.433 42.484 42.059 -0.013 0.000 2.715 58 L HN -0.193 nan 8.230 nan 0.000 0.652 59 K N -0.125 120.226 120.400 -0.083 0.000 3.165 59 K HA 0.261 4.580 4.320 -0.001 0.000 0.206 59 K C 0.352 176.881 176.600 -0.118 0.000 1.123 59 K CA 0.076 56.295 56.287 -0.112 0.000 0.978 59 K CB 0.175 32.631 32.500 -0.073 0.000 0.749 59 K HN 0.189 nan 8.250 nan 0.000 0.454 60 N N 0.209 118.826 118.700 -0.139 0.000 2.392 60 N HA 0.043 4.782 4.740 -0.001 0.000 0.177 60 N C -0.731 174.876 175.510 0.161 0.000 1.066 60 N CA 0.564 53.629 53.050 0.025 0.000 0.895 60 N CB 0.431 39.029 38.487 0.185 0.000 0.988 60 N HN 0.315 nan 8.380 nan 0.000 0.457 61 Y N -3.323 117.042 120.300 0.108 0.000 2.604 61 Y HA 0.455 5.004 4.550 -0.001 0.000 0.331 61 Y C -0.580 175.356 175.900 0.061 0.000 1.158 61 Y CA -1.072 57.091 58.100 0.105 0.000 1.056 61 Y CB 0.571 39.113 38.460 0.137 0.000 1.330 61 Y HN -0.360 nan 8.280 nan 0.000 0.457 62 D N -0.184 120.329 120.400 0.189 0.000 2.482 62 D HA 0.119 4.759 4.640 -0.001 0.000 0.251 62 D C -0.353 176.081 176.300 0.223 0.000 1.073 62 D CA 0.533 54.622 54.000 0.148 0.000 0.892 62 D CB 0.625 41.471 40.800 0.076 0.000 1.202 62 D HN 0.306 nan 8.370 nan 0.000 0.496 63 K N 1.433 121.997 120.400 0.273 0.000 2.185 63 K HA 0.420 4.739 4.320 -0.001 0.000 0.269 63 K C -0.431 176.302 176.600 0.221 0.000 0.987 63 K CA -0.626 55.820 56.287 0.266 0.000 0.865 63 K CB 2.848 35.603 32.500 0.425 0.000 1.090 63 K HN -0.086 nan 8.250 nan 0.000 0.450 64 V N 1.378 121.326 119.914 0.055 0.000 2.513 64 V HA 0.453 4.572 4.120 -0.001 0.000 0.299 64 V C -0.468 175.413 176.094 -0.355 0.000 1.035 64 V CA -0.753 61.462 62.300 -0.141 0.000 0.889 64 V CB 1.530 33.203 31.823 -0.250 0.000 0.988 64 V HN 0.702 nan 8.190 nan 0.000 0.440 65 K N 3.966 123.996 120.400 -0.617 0.000 2.213 65 K HA 0.492 4.812 4.320 -0.001 0.000 0.270 65 K C -0.668 175.672 176.600 -0.434 0.000 1.002 65 K CA -0.248 55.602 56.287 -0.727 0.000 0.868 65 K CB 1.552 33.325 32.500 -1.213 0.000 1.093 65 K HN 0.913 nan 8.250 nan 0.000 0.454 66 T N 3.102 117.487 114.554 -0.281 0.000 2.823 66 T HA 0.293 4.642 4.350 -0.001 0.000 0.279 66 T C -1.167 173.448 174.700 -0.143 0.000 0.998 66 T CA -0.506 61.484 62.100 -0.183 0.000 0.994 66 T CB 0.989 69.828 68.868 -0.048 0.000 0.960 66 T HN 0.674 nan 8.240 nan 0.000 0.448 67 E N 3.450 123.598 120.200 -0.085 0.000 2.222 67 E HA 0.615 4.964 4.350 -0.001 0.000 0.267 67 E C -0.887 175.853 176.600 0.233 0.000 0.884 67 E CA -0.633 55.806 56.400 0.066 0.000 0.764 67 E CB 1.638 31.450 29.700 0.187 0.000 1.169 67 E HN 0.521 nan 8.360 nan 0.000 0.413 68 L N 2.390 123.778 121.223 0.275 0.000 2.257 68 L HA 0.398 4.738 4.340 -0.001 0.000 0.257 68 L C 1.140 178.152 176.870 0.235 0.000 1.033 68 L CA -0.796 54.175 54.840 0.218 0.000 0.835 68 L CB 0.671 42.822 42.059 0.153 0.000 1.398 68 L HN 0.518 nan 8.230 nan 0.000 0.429 69 L N 0.277 121.582 121.223 0.138 0.000 2.081 69 L HA -0.197 4.143 4.340 -0.001 0.000 0.212 69 L C 0.391 177.299 176.870 0.062 0.000 1.080 69 L CA 1.829 56.711 54.840 0.070 0.000 0.754 69 L CB -0.320 41.764 42.059 0.041 0.000 0.893 69 L HN 0.973 nan 8.230 nan 0.000 0.433 70 N N -4.321 114.448 118.700 0.116 0.000 3.547 70 N HA -0.027 4.713 4.740 -0.001 0.000 0.347 70 N C 0.186 175.783 175.510 0.144 0.000 1.533 70 N CA -0.505 52.620 53.050 0.126 0.000 0.848 70 N CB 0.103 38.627 38.487 0.060 0.000 2.112 70 N HN -0.106 nan 8.380 nan 0.000 0.527 71 E N -0.800 119.462 120.200 0.103 0.000 2.230 71 E HA -0.057 4.293 4.350 -0.001 0.000 0.192 71 E C 0.013 176.649 176.600 0.061 0.000 0.987 71 E CA 0.852 57.302 56.400 0.083 0.000 0.841 71 E CB -0.045 29.689 29.700 0.057 0.000 0.783 71 E HN 0.457 nan 8.360 nan 0.000 0.481 72 D N 0.900 121.331 120.400 0.051 0.000 2.077 72 D HA -0.164 4.476 4.640 -0.001 0.000 0.196 72 D C 1.973 178.301 176.300 0.046 0.000 0.986 72 D CA 0.662 54.682 54.000 0.032 0.000 0.829 72 D CB -0.328 40.484 40.800 0.021 0.000 0.983 72 D HN 0.181 nan 8.370 nan 0.000 0.453 73 L N 0.810 122.081 121.223 0.081 0.000 2.187 73 L HA -0.111 4.228 4.340 -0.001 0.000 0.213 73 L C 2.134 179.140 176.870 0.226 0.000 1.100 73 L CA 1.181 56.106 54.840 0.142 0.000 0.765 73 L CB -0.481 41.681 42.059 0.171 0.000 0.904 73 L HN -0.035 nan 8.230 nan 0.000 0.437 74 A N -1.505 121.415 122.820 0.167 0.000 1.935 74 A HA -0.155 4.165 4.320 -0.001 0.000 0.214 74 A C 2.347 180.000 177.584 0.116 0.000 1.178 74 A CA 1.209 53.346 52.037 0.167 0.000 0.640 74 A CB -0.327 18.728 19.000 0.090 0.000 0.825 74 A HN 0.310 nan 8.150 nan 0.000 0.447 75 K N 0.146 120.581 120.400 0.057 0.000 2.103 75 K HA -0.179 4.141 4.320 -0.001 0.000 0.207 75 K C 2.060 178.646 176.600 -0.024 0.000 1.048 75 K CA 1.721 58.018 56.287 0.017 0.000 0.930 75 K CB -0.142 32.361 32.500 0.004 0.000 0.716 75 K HN 0.478 nan 8.250 nan 0.000 0.444 76 K N -0.561 119.796 120.400 -0.072 0.000 2.127 76 K HA -0.226 4.094 4.320 -0.001 0.000 0.208 76 K C 1.026 177.406 176.600 -0.366 0.000 1.047 76 K CA 1.897 58.024 56.287 -0.266 0.000 0.927 76 K CB -0.052 32.171 32.500 -0.462 0.000 0.716 76 K HN 0.281 nan 8.250 nan 0.000 0.450 77 Y N -0.792 119.530 120.300 0.038 0.000 2.445 77 Y HA 0.160 4.709 4.550 -0.001 0.000 0.247 77 Y C 1.798 177.733 175.900 0.059 0.000 1.129 77 Y CA -0.203 57.934 58.100 0.062 0.000 1.251 77 Y CB 0.453 38.970 38.460 0.095 0.000 1.176 77 Y HN -0.021 nan 8.280 nan 0.000 0.522 78 K N 0.780 121.267 120.400 0.145 0.000 2.063 78 K HA -0.194 4.126 4.320 -0.001 0.000 0.208 78 K C 1.019 177.656 176.600 0.062 0.000 1.048 78 K CA 2.338 58.667 56.287 0.069 0.000 0.928 78 K CB 0.036 32.549 32.500 0.023 0.000 0.713 78 K HN 0.164 nan 8.250 nan 0.000 0.442 79 D N -0.179 120.258 120.400 0.061 0.000 2.394 79 D HA -0.023 4.616 4.640 -0.001 0.000 0.226 79 D C -0.041 176.299 176.300 0.066 0.000 0.990 79 D CA 0.144 54.170 54.000 0.045 0.000 0.902 79 D CB -0.060 40.751 40.800 0.019 0.000 1.038 79 D HN 0.109 nan 8.370 nan 0.000 0.499 80 E N 0.576 120.825 120.200 0.082 0.000 2.864 80 E HA -0.105 4.244 4.350 -0.001 0.000 0.285 80 E C -0.722 175.961 176.600 0.138 0.000 0.965 80 E CA 0.371 56.840 56.400 0.116 0.000 0.985 80 E CB 0.517 30.326 29.700 0.181 0.000 1.000 80 E HN -0.206 nan 8.360 nan 0.000 0.475 81 V N 5.285 125.265 119.914 0.110 0.000 2.347 81 V HA 0.393 4.513 4.120 -0.001 0.000 0.280 81 V C -0.112 176.049 176.094 0.111 0.000 1.021 81 V CA -0.368 61.981 62.300 0.081 0.000 0.847 81 V CB 0.950 32.786 31.823 0.021 0.000 0.990 81 V HN 0.530 nan 8.190 nan 0.000 0.444 82 V N 1.837 121.806 119.914 0.091 0.000 3.126 82 V HA 0.763 4.882 4.120 -0.001 0.000 0.314 82 V C -0.646 175.474 176.094 0.044 0.000 1.138 82 V CA -0.959 61.398 62.300 0.094 0.000 1.034 82 V CB 2.408 34.256 31.823 0.043 0.000 1.075 82 V HN 0.625 nan 8.190 nan 0.000 0.442 83 D N 0.270 120.709 120.400 0.064 0.000 2.387 83 D HA 0.745 5.385 4.640 -0.001 0.000 0.255 83 D C -0.733 175.511 176.300 -0.093 0.000 1.081 83 D CA -0.143 53.877 54.000 0.035 0.000 0.994 83 D CB 2.263 43.145 40.800 0.137 0.000 1.127 83 D HN 0.560 nan 8.370 nan 0.000 0.513 84 V N 0.212 120.082 119.914 -0.073 0.000 3.049 84 V HA 0.489 4.608 4.120 -0.001 0.000 0.309 84 V C -1.378 174.758 176.094 0.069 0.000 1.148 84 V CA -0.875 61.364 62.300 -0.101 0.000 0.990 84 V CB 2.423 34.107 31.823 -0.231 0.000 1.039 84 V HN 0.676 nan 8.190 nan 0.000 0.430 85 Y N 1.261 121.493 120.300 -0.114 0.000 2.105 85 Y HA 0.522 5.071 4.550 -0.001 0.000 0.312 85 Y C -0.184 175.647 175.900 -0.116 0.000 1.205 85 Y CA 0.077 58.125 58.100 -0.086 0.000 1.583 85 Y CB 0.717 39.113 38.460 -0.107 0.000 1.301 85 Y HN 0.974 nan 8.280 nan 0.000 0.376 86 G N 1.143 109.894 108.800 -0.081 0.000 2.949 86 G HA2 0.457 4.417 3.960 -0.001 0.000 0.285 86 G HA3 0.457 4.417 3.960 -0.001 0.000 0.285 86 G C -1.412 173.371 174.900 -0.195 0.000 1.395 86 G CA -0.932 44.117 45.100 -0.086 0.000 0.901 86 G HN 0.456 nan 8.290 nan 0.000 0.519 87 S N -0.494 115.114 115.700 -0.154 0.000 2.411 87 S HA 0.305 4.775 4.470 -0.001 0.000 0.294 87 S C 0.516 175.084 174.600 -0.054 0.000 1.115 87 S CA -0.733 57.364 58.200 -0.171 0.000 1.071 87 S CB -0.859 62.277 63.200 -0.107 0.000 0.967 87 S HN 0.748 nan 8.310 nan 0.000 0.488 88 N N 3.532 122.120 118.700 -0.187 0.000 2.483 88 N HA 0.558 5.297 4.740 -0.001 0.000 0.269 88 N C -0.575 175.038 175.510 0.172 0.000 1.209 88 N CA -0.692 52.286 53.050 -0.121 0.000 0.969 88 N CB 0.505 38.729 38.487 -0.439 0.000 1.173 88 N HN 0.630 nan 8.380 nan 0.000 0.475 89 Y N -2.594 117.609 120.300 -0.162 0.000 2.677 89 Y HA 0.502 5.052 4.550 -0.001 0.000 0.334 89 Y C -0.930 174.748 175.900 -0.370 0.000 1.154 89 Y CA -1.073 56.988 58.100 -0.065 0.000 1.070 89 Y CB 0.929 39.421 38.460 0.055 0.000 1.294 89 Y HN 0.596 nan 8.280 nan 0.000 0.475 90 Y N -0.639 119.676 120.300 0.024 0.000 2.856 90 Y HA 0.299 4.848 4.550 -0.000 0.000 0.252 90 Y C 0.204 176.136 175.900 0.053 0.000 1.145 90 Y CA -0.313 57.761 58.100 -0.043 0.000 1.204 90 Y CB 0.279 38.739 38.460 -0.001 0.000 1.403 90 Y HN 0.353 nan 8.280 nan 0.000 0.462 91 V N 4.503 124.596 119.914 0.299 0.000 2.493 91 V HA -0.048 4.071 4.120 -0.001 0.000 0.292 91 V C -0.246 175.998 176.094 0.250 0.000 1.016 91 V CA -0.268 62.153 62.300 0.201 0.000 1.097 91 V CB -0.742 31.155 31.823 0.123 0.000 0.947 91 V HN 0.564 nan 8.190 nan 0.000 0.479 92 N N 2.717 121.539 118.700 0.204 0.000 2.620 92 N HA -0.205 4.535 4.740 -0.001 0.000 0.293 92 N C -0.435 175.245 175.510 0.282 0.000 1.178 92 N CA 0.754 53.957 53.050 0.254 0.000 0.750 92 N CB -0.668 37.988 38.487 0.282 0.000 0.949 92 N HN 0.757 nan 8.380 nan 0.000 0.555 93 c N 3.683 122.367 118.600 0.141 0.000 2.346 93 c HA 0.661 5.230 4.570 -0.001 0.000 0.326 93 c C -0.938 173.155 174.090 0.006 0.000 1.224 93 c CA -0.754 55.532 56.329 -0.070 0.000 1.408 93 c CB -0.055 42.338 42.510 -0.194 0.000 2.089 93 c HN 0.507 nan 8.230 nan 0.000 0.456 94 Y N 4.864 125.195 120.300 0.052 0.000 2.331 94 Y HA 0.817 5.366 4.550 -0.001 0.000 0.326 94 Y C -0.970 174.848 175.900 -0.136 0.000 1.020 94 Y CA -2.261 55.822 58.100 -0.029 0.000 1.136 94 Y CB 0.353 38.864 38.460 0.086 0.000 1.157 94 Y HN 0.705 nan 8.280 nan 0.000 0.444 95 F N 0.856 120.551 119.950 -0.425 0.000 2.654 95 F HA 0.697 5.223 4.527 -0.001 0.000 0.314 95 F C -1.310 174.022 175.800 -0.779 0.000 1.116 95 F CA -1.281 56.037 58.000 -1.137 0.000 1.017 95 F CB 1.240 39.757 39.000 -0.805 0.000 1.285 95 F HN 0.566 nan 8.300 nan 0.000 0.448 96 S N 2.319 117.535 115.700 -0.806 0.000 2.475 96 S HA 0.388 4.858 4.470 -0.001 0.000 0.281 96 S C 0.522 175.103 174.600 -0.031 0.000 1.198 96 S CA 0.160 58.227 58.200 -0.221 0.000 1.063 96 S CB 1.538 64.814 63.200 0.127 0.000 0.972 96 S HN 0.897 nan 8.310 nan 0.000 0.486 97 S N 2.595 118.256 115.700 -0.066 0.000 2.335 97 S HA 0.036 4.505 4.470 -0.001 0.000 0.217 97 S C 0.233 174.865 174.600 0.053 0.000 1.032 97 S CA 0.958 59.163 58.200 0.009 0.000 0.985 97 S CB -0.627 62.549 63.200 -0.040 0.000 0.896 97 S HN 0.844 nan 8.310 nan 0.000 0.445 98 K N 0.970 121.391 120.400 0.036 0.000 3.218 98 K HA -0.151 4.169 4.320 -0.001 0.000 0.276 98 K C -0.768 175.854 176.600 0.037 0.000 1.173 98 K CA 0.945 57.262 56.287 0.049 0.000 0.812 98 K CB -1.954 30.598 32.500 0.086 0.000 1.275 98 K HN 0.523 nan 8.250 nan 0.000 0.504 99 D N -1.428 118.986 120.400 0.023 0.000 2.640 99 D HA 0.240 4.880 4.640 -0.001 0.000 0.282 99 D C 0.994 177.299 176.300 0.009 0.000 1.558 99 D CA 1.405 55.415 54.000 0.018 0.000 0.820 99 D CB 0.483 41.295 40.800 0.020 0.000 1.243 99 D HN 0.399 nan 8.370 nan 0.000 0.456 100 G N 2.134 110.937 108.800 0.005 0.000 4.269 100 G HA2 -0.396 3.564 3.960 -0.001 0.000 0.290 100 G HA3 -0.396 3.564 3.960 -0.001 0.000 0.290 100 G C 0.599 175.491 174.900 -0.013 0.000 1.570 100 G CA 0.134 45.232 45.100 -0.005 0.000 1.072 100 G HN 0.372 nan 8.290 nan 0.000 0.681 101 K N 0.767 121.160 120.400 -0.010 0.000 3.222 101 K HA -0.217 4.102 4.320 -0.001 0.000 0.255 101 K C 2.046 178.624 176.600 -0.038 0.000 0.837 101 K CA 1.334 57.611 56.287 -0.016 0.000 0.608 101 K CB -1.076 31.421 32.500 -0.005 0.000 1.474 101 K HN 1.743 nan 8.250 nan 0.000 0.476 102 V N -2.195 117.696 119.914 -0.039 0.000 2.481 102 V HA -0.365 3.754 4.120 -0.001 0.000 0.263 102 V C 1.430 177.491 176.094 -0.055 0.000 1.108 102 V CA 2.516 64.786 62.300 -0.049 0.000 1.113 102 V CB -0.724 31.079 31.823 -0.033 0.000 0.684 102 V HN 0.514 nan 8.190 nan 0.000 0.467 103 T N -0.907 113.623 114.554 -0.041 0.000 3.022 103 T HA 0.405 4.754 4.350 -0.001 0.000 0.250 103 T C 1.005 175.688 174.700 -0.028 0.000 1.060 103 T CA 0.395 62.476 62.100 -0.031 0.000 1.013 103 T CB 0.051 68.906 68.868 -0.021 0.000 0.982 103 T HN 0.896 nan 8.240 nan 0.000 0.508 104 G N 0.912 109.693 108.800 -0.031 0.000 2.353 104 G HA2 0.518 4.477 3.960 -0.001 0.000 0.284 104 G HA3 0.518 4.477 3.960 -0.001 0.000 0.284 104 G C 0.348 175.239 174.900 -0.014 0.000 1.172 104 G CA -0.601 44.491 45.100 -0.012 0.000 0.854 104 G HN 0.363 nan 8.290 nan 0.000 0.485 105 G N 1.082 109.896 108.800 0.022 0.000 2.398 105 G HA2 0.447 4.406 3.960 -0.001 0.000 0.246 105 G HA3 0.447 4.406 3.960 -0.001 0.000 0.246 105 G C -0.139 174.844 174.900 0.138 0.000 1.289 105 G CA -0.193 44.947 45.100 0.066 0.000 0.869 105 G HN 0.581 nan 8.290 nan 0.000 0.543 106 K N 0.637 121.123 120.400 0.143 0.000 2.426 106 K HA 0.676 4.995 4.320 -0.001 0.000 0.251 106 K C -0.457 176.248 176.600 0.174 0.000 0.941 106 K CA -0.661 55.716 56.287 0.150 0.000 0.808 106 K CB 2.593 34.981 32.500 -0.187 0.000 1.265 106 K HN 0.546 nan 8.250 nan 0.000 0.432 107 T N -0.119 114.465 114.554 0.050 0.000 2.812 107 T HA 0.595 4.945 4.350 -0.001 0.000 0.294 107 T C -1.481 172.986 174.700 -0.388 0.000 1.159 107 T CA -0.445 61.450 62.100 -0.342 0.000 1.008 107 T CB 1.004 69.393 68.868 -0.800 0.000 1.289 107 T HN 0.687 nan 8.240 nan 0.000 0.514 108 c N 2.761 120.949 118.600 -0.687 0.000 2.712 108 c HA 0.904 5.474 4.570 -0.001 0.000 0.308 108 c C -0.166 173.512 174.090 -0.687 0.000 1.201 108 c CA -0.750 55.142 56.329 -0.729 0.000 1.554 108 c CB 0.850 42.758 42.510 -1.003 0.000 2.117 108 c HN 1.018 nan 8.230 nan 0.000 0.480 109 M N 0.850 120.155 119.600 -0.492 0.000 3.079 109 M HA 0.705 5.184 4.480 -0.001 0.000 0.277 109 M C -2.050 173.900 176.300 -0.584 0.000 1.317 109 M CA -0.780 54.311 55.300 -0.349 0.000 0.793 109 M CB 1.623 34.104 32.600 -0.198 0.000 1.690 109 M HN 0.549 nan 8.290 nan 0.000 0.451 110 Y N -0.130 120.221 120.300 0.086 0.000 2.446 110 Y HA 0.697 5.246 4.550 -0.001 0.000 0.345 110 Y C 0.901 176.825 175.900 0.039 0.000 0.984 110 Y CA 0.269 58.414 58.100 0.075 0.000 1.058 110 Y CB 1.659 40.190 38.460 0.118 0.000 1.220 110 Y HN 1.107 nan 8.280 nan 0.000 0.455 111 G N 1.159 110.058 108.800 0.166 0.000 2.578 111 G HA2 0.083 4.043 3.960 -0.001 0.000 0.275 111 G HA3 0.083 4.043 3.960 -0.001 0.000 0.275 111 G C 0.876 175.770 174.900 -0.010 0.000 1.271 111 G CA 0.331 45.470 45.100 0.065 0.000 0.941 111 G HN 2.004 nan 8.290 nan 0.000 0.564 112 G N -1.885 106.894 108.800 -0.035 0.000 2.148 112 G HA2 -0.101 3.859 3.960 -0.001 0.000 0.254 112 G HA3 -0.101 3.859 3.960 -0.001 0.000 0.254 112 G C 0.310 175.150 174.900 -0.100 0.000 0.981 112 G CA 0.921 45.992 45.100 -0.047 0.000 0.670 112 G HN 1.625 nan 8.290 nan 0.000 0.528 113 I N 1.691 122.157 120.570 -0.173 0.000 2.354 113 I HA 0.578 4.747 4.170 -0.001 0.000 0.292 113 I C 0.325 176.310 176.117 -0.219 0.000 0.989 113 I CA -0.322 60.812 61.300 -0.277 0.000 1.188 113 I CB 1.967 39.649 38.000 -0.530 0.000 1.342 113 I HN 0.203 nan 8.210 nan 0.000 0.457 114 T N 1.839 116.331 114.554 -0.103 0.000 2.881 114 T HA 0.460 4.810 4.350 -0.001 0.000 0.290 114 T C -0.380 174.371 174.700 0.086 0.000 1.000 114 T CA -1.227 60.880 62.100 0.011 0.000 0.978 114 T CB 1.417 70.276 68.868 -0.014 0.000 0.997 114 T HN 0.455 nan 8.240 nan 0.000 0.443 115 K N 1.720 122.230 120.400 0.183 0.000 2.552 115 K HA -0.033 4.287 4.320 -0.001 0.000 0.276 115 K C 1.057 177.740 176.600 0.138 0.000 0.960 115 K CA -0.231 56.158 56.287 0.171 0.000 0.961 115 K CB 0.288 32.875 32.500 0.145 0.000 0.902 115 K HN 0.745 nan 8.250 nan 0.000 0.515 116 H N 1.197 120.304 119.070 0.062 0.000 2.379 116 H HA 0.042 4.598 4.556 -0.001 0.000 0.308 116 H C -0.119 175.236 175.328 0.044 0.000 1.047 116 H CA 0.460 56.538 56.048 0.050 0.000 1.371 116 H CB 0.406 30.155 29.762 -0.022 0.000 1.449 116 H HN 0.592 nan 8.280 nan 0.000 0.564 117 E N 0.587 120.843 120.200 0.092 0.000 2.161 117 E HA 0.214 4.563 4.350 -0.001 0.000 0.263 117 E C 0.560 177.148 176.600 -0.020 0.000 1.185 117 E CA 0.902 57.330 56.400 0.045 0.000 0.938 117 E CB -0.574 29.199 29.700 0.121 0.000 1.023 117 E HN 0.765 nan 8.360 nan 0.000 0.433 118 G N 4.178 112.936 108.800 -0.070 0.000 2.211 118 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.201 118 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.201 118 G C 0.969 175.809 174.900 -0.101 0.000 0.997 118 G CA 0.127 45.191 45.100 -0.061 0.000 0.652 118 G HN 0.505 nan 8.290 nan 0.000 0.500 119 N N 0.436 119.073 118.700 -0.104 0.000 2.205 119 N HA 0.171 4.911 4.740 -0.001 0.000 0.201 119 N C 0.224 175.503 175.510 -0.384 0.000 1.128 119 N CA 0.055 52.993 53.050 -0.186 0.000 0.867 119 N CB 0.063 38.474 38.487 -0.125 0.000 0.996 119 N HN 0.614 nan 8.380 nan 0.000 0.503 120 H N -0.434 118.407 119.070 -0.383 0.000 2.457 120 H HA 0.161 4.716 4.556 -0.001 0.000 0.335 120 H C 0.148 175.281 175.328 -0.324 0.000 1.115 120 H CA -0.652 55.177 56.048 -0.366 0.000 1.219 120 H CB 1.013 30.636 29.762 -0.232 0.000 1.471 120 H HN -0.034 nan 8.280 nan 0.000 0.491 121 F N 0.904 120.842 119.950 -0.021 0.000 2.521 121 F HA -0.067 4.460 4.527 -0.001 0.000 0.298 121 F C 0.899 176.719 175.800 0.034 0.000 1.289 121 F CA 0.033 58.031 58.000 -0.003 0.000 1.315 121 F CB 0.413 39.397 39.000 -0.027 0.000 1.257 121 F HN 0.435 nan 8.300 nan 0.000 0.541 122 D N 0.583 121.139 120.400 0.261 0.000 2.308 122 D HA 0.181 4.821 4.640 -0.001 0.000 0.242 122 D C -0.208 176.159 176.300 0.111 0.000 1.059 122 D CA -0.331 53.754 54.000 0.142 0.000 0.830 122 D CB 1.116 41.975 40.800 0.099 0.000 1.161 122 D HN 0.477 nan 8.370 nan 0.000 0.494 123 N N 1.597 120.355 118.700 0.097 0.000 2.878 123 N HA -0.183 4.556 4.740 -0.001 0.000 0.247 123 N C 0.847 176.399 175.510 0.070 0.000 1.021 123 N CA 0.994 54.087 53.050 0.072 0.000 0.873 123 N CB -0.989 37.528 38.487 0.049 0.000 1.128 123 N HN 0.825 nan 8.380 nan 0.000 0.571 124 G N -0.652 108.207 108.800 0.098 0.000 2.138 124 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.193 124 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.193 124 G C -0.128 174.809 174.900 0.061 0.000 0.998 124 G CA 0.024 45.180 45.100 0.093 0.000 0.668 124 G HN 0.361 nan 8.290 nan 0.000 0.516 125 N N 0.067 118.795 118.700 0.047 0.000 2.503 125 N HA 0.705 5.445 4.740 -0.001 0.000 0.267 125 N C 0.128 175.575 175.510 -0.105 0.000 1.214 125 N CA 0.269 53.283 53.050 -0.059 0.000 0.959 125 N CB 0.982 39.404 38.487 -0.108 0.000 1.142 125 N HN 0.326 nan 8.380 nan 0.000 0.455 126 L N 0.997 122.076 121.223 -0.241 0.000 2.505 126 L HA 0.263 4.603 4.340 -0.001 0.000 0.259 126 L C -0.850 175.852 176.870 -0.280 0.000 0.952 126 L CA -0.711 54.036 54.840 -0.155 0.000 0.840 126 L CB 2.442 44.467 42.059 -0.056 0.000 1.358 126 L HN 0.497 nan 8.230 nan 0.000 0.409 127 Q N 2.407 122.076 119.800 -0.217 0.000 2.325 127 Q HA 0.396 4.736 4.340 -0.001 0.000 0.270 127 Q C -1.161 174.783 176.000 -0.094 0.000 1.020 127 Q CA -0.455 55.212 55.803 -0.225 0.000 0.785 127 Q CB 1.573 30.178 28.738 -0.222 0.000 1.259 127 Q HN 0.473 nan 8.270 nan 0.000 0.452 128 N N 1.847 120.491 118.700 -0.092 0.000 2.518 128 N HA 0.306 5.045 4.740 -0.001 0.000 0.266 128 N C -1.236 174.238 175.510 -0.059 0.000 1.196 128 N CA -0.048 52.962 53.050 -0.065 0.000 0.947 128 N CB 1.201 39.646 38.487 -0.070 0.000 1.098 128 N HN 0.438 nan 8.380 nan 0.000 0.450 129 V N 2.661 122.540 119.914 -0.060 0.000 2.409 129 V HA 0.347 4.466 4.120 -0.001 0.000 0.291 129 V C -0.258 175.749 176.094 -0.144 0.000 1.020 129 V CA -0.977 61.277 62.300 -0.077 0.000 0.848 129 V CB 1.391 33.189 31.823 -0.040 0.000 0.990 129 V HN 0.456 nan 8.190 nan 0.000 0.430 130 L N 6.572 127.691 121.223 -0.173 0.000 2.292 130 L HA 0.678 5.017 4.340 -0.001 0.000 0.284 130 L C -0.389 176.262 176.870 -0.365 0.000 1.065 130 L CA 0.287 54.968 54.840 -0.264 0.000 0.806 130 L CB 1.515 43.452 42.059 -0.204 0.000 1.175 130 L HN 0.459 nan 8.230 nan 0.000 0.431 131 V N 5.730 125.264 119.914 -0.633 0.000 2.370 131 V HA 0.542 4.662 4.120 -0.001 0.000 0.283 131 V C -0.030 175.607 176.094 -0.762 0.000 1.023 131 V CA -0.608 61.219 62.300 -0.788 0.000 0.857 131 V CB 1.141 32.216 31.823 -1.247 0.000 0.985 131 V HN 0.805 nan 8.190 nan 0.000 0.443 132 R N 3.660 123.885 120.500 -0.458 0.000 2.474 132 R HA 0.821 5.160 4.340 -0.001 0.000 0.295 132 R C -1.176 174.922 176.300 -0.337 0.000 0.980 132 R CA -0.719 55.160 56.100 -0.369 0.000 0.934 132 R CB 1.721 31.878 30.300 -0.238 0.000 1.101 132 R HN 0.443 nan 8.270 nan 0.000 0.469 133 V N 2.656 122.309 119.914 -0.435 0.000 2.628 133 V HA 0.439 4.559 4.120 -0.001 0.000 0.306 133 V C -1.082 174.697 176.094 -0.525 0.000 1.045 133 V CA -0.863 61.247 62.300 -0.317 0.000 0.905 133 V CB 1.353 33.100 31.823 -0.125 0.000 0.997 133 V HN 0.591 nan 8.190 nan 0.000 0.436 134 Y N 1.328 121.469 120.300 -0.265 0.000 2.406 134 Y HA 0.577 5.126 4.550 -0.001 0.000 0.340 134 Y C 0.072 175.904 175.900 -0.114 0.000 0.975 134 Y CA -0.838 57.175 58.100 -0.144 0.000 1.056 134 Y CB 2.079 40.513 38.460 -0.043 0.000 1.210 134 Y HN 0.608 nan 8.280 nan 0.000 0.448 135 E N 3.269 123.497 120.200 0.046 0.000 2.279 135 E HA 0.290 4.640 4.350 -0.001 0.000 0.252 135 E C -0.983 175.663 176.600 0.076 0.000 0.894 135 E CA -0.794 55.631 56.400 0.041 0.000 0.785 135 E CB 1.031 30.756 29.700 0.042 0.000 1.237 135 E HN 0.603 nan 8.360 nan 0.000 0.418 136 N N 3.334 122.085 118.700 0.085 0.000 2.746 136 N HA -0.197 4.543 4.740 -0.001 0.000 0.250 136 N C -0.585 174.976 175.510 0.086 0.000 1.055 136 N CA 1.059 54.157 53.050 0.079 0.000 0.699 136 N CB -0.923 37.607 38.487 0.070 0.000 0.919 136 N HN 0.807 nan 8.380 nan 0.000 0.548 137 K N -2.236 118.236 120.400 0.120 0.000 3.274 137 K HA -0.277 4.043 4.320 -0.001 0.000 0.300 137 K C -0.631 176.063 176.600 0.156 0.000 1.230 137 K CA 1.410 57.770 56.287 0.121 0.000 0.884 137 K CB -0.678 31.849 32.500 0.045 0.000 1.242 137 K HN 0.557 nan 8.250 nan 0.000 0.467 138 R N 1.166 121.764 120.500 0.163 0.000 2.435 138 R HA 0.147 4.486 4.340 -0.001 0.000 0.308 138 R C -0.455 175.865 176.300 0.034 0.000 0.975 138 R CA -0.717 55.453 56.100 0.115 0.000 0.867 138 R CB 0.780 31.109 30.300 0.048 0.000 1.171 138 R HN 0.307 nan 8.270 nan 0.000 0.470 139 N N 1.369 120.017 118.700 -0.087 0.000 2.036 139 N HA -0.207 4.533 4.740 -0.001 0.000 0.288 139 N C 0.324 175.648 175.510 -0.310 0.000 1.293 139 N CA 0.697 53.396 53.050 -0.586 0.000 0.808 139 N CB 0.671 38.886 38.487 -0.454 0.000 1.040 139 N HN 0.714 nan 8.380 nan 0.000 0.489 140 T N 0.948 115.310 114.554 -0.319 0.000 3.499 140 T HA 0.184 4.534 4.350 -0.001 0.000 0.227 140 T C 0.871 175.496 174.700 -0.124 0.000 0.946 140 T CA 0.202 62.213 62.100 -0.149 0.000 1.368 140 T CB -0.242 68.578 68.868 -0.080 0.000 1.227 140 T HN 0.612 nan 8.240 nan 0.000 0.398 141 I N 1.255 121.764 120.570 -0.101 0.000 2.910 141 I HA 0.848 5.017 4.170 -0.001 0.000 0.310 141 I C -0.382 175.677 176.117 -0.098 0.000 1.043 141 I CA -1.156 60.118 61.300 -0.042 0.000 1.053 141 I CB 2.444 40.497 38.000 0.089 0.000 1.242 141 I HN 0.523 nan 8.210 nan 0.000 0.452 142 S N 1.939 117.589 115.700 -0.083 0.000 2.811 142 S HA 0.929 5.398 4.470 -0.001 0.000 0.311 142 S C -0.765 173.815 174.600 -0.033 0.000 1.152 142 S CA -0.680 57.425 58.200 -0.158 0.000 0.864 142 S CB 1.868 64.904 63.200 -0.272 0.000 1.226 142 S HN 1.112 nan 8.310 nan 0.000 0.541 143 F N -2.025 117.730 119.950 -0.324 0.000 2.744 143 F HA 0.709 5.236 4.527 -0.001 0.000 0.311 143 F C -1.507 174.092 175.800 -0.336 0.000 1.144 143 F CA -0.956 56.793 58.000 -0.419 0.000 0.938 143 F CB 0.821 39.257 39.000 -0.940 0.000 1.292 143 F HN 0.483 nan 8.300 nan 0.000 0.444 144 E N 2.031 122.202 120.200 -0.049 0.000 2.214 144 E HA 0.581 4.931 4.350 -0.001 0.000 0.274 144 E C -0.802 175.822 176.600 0.040 0.000 0.977 144 E CA -0.850 55.507 56.400 -0.071 0.000 0.827 144 E CB 2.652 32.322 29.700 -0.050 0.000 1.130 144 E HN 0.780 nan 8.360 nan 0.000 0.394 145 V N -0.206 119.712 119.914 0.007 0.000 2.815 145 V HA 0.618 4.738 4.120 -0.001 0.000 0.314 145 V C -0.761 175.339 176.094 0.009 0.000 1.064 145 V CA -0.821 61.514 62.300 0.058 0.000 0.952 145 V CB 1.910 33.798 31.823 0.107 0.000 1.020 145 V HN 0.503 nan 8.190 nan 0.000 0.439 146 Q N 1.446 121.253 119.800 0.012 0.000 2.340 146 Q HA 0.729 5.069 4.340 -0.001 0.000 0.268 146 Q C -0.582 175.406 176.000 -0.021 0.000 1.031 146 Q CA -0.114 55.684 55.803 -0.008 0.000 0.804 146 Q CB 2.183 30.924 28.738 0.004 0.000 1.286 146 Q HN 1.064 nan 8.270 nan 0.000 0.448 147 T N 0.146 114.688 114.554 -0.021 0.000 2.900 147 T HA 0.272 4.621 4.350 -0.001 0.000 0.295 147 T C -0.699 174.024 174.700 0.038 0.000 1.044 147 T CA -0.700 61.377 62.100 -0.039 0.000 0.995 147 T CB 0.799 69.626 68.868 -0.068 0.000 1.072 147 T HN 0.705 nan 8.240 nan 0.000 0.473 148 D N 2.744 123.150 120.400 0.009 0.000 2.395 148 D HA 0.173 4.813 4.640 -0.001 0.000 0.226 148 D C -0.073 176.122 176.300 -0.175 0.000 1.146 148 D CA -0.239 53.801 54.000 0.068 0.000 0.830 148 D CB 0.265 41.082 40.800 0.028 0.000 0.958 148 D HN 0.437 nan 8.370 nan 0.000 0.501 149 K N 0.127 120.416 120.400 -0.185 0.000 2.426 149 K HA 0.333 4.652 4.320 -0.001 0.000 0.251 149 K C 0.637 177.034 176.600 -0.338 0.000 0.941 149 K CA -0.893 55.122 56.287 -0.453 0.000 0.808 149 K CB 2.752 35.060 32.500 -0.320 0.000 1.265 149 K HN -0.308 nan 8.250 nan 0.000 0.432 150 K N 0.624 120.703 120.400 -0.535 0.000 1.991 150 K HA 0.012 4.332 4.320 -0.001 0.000 0.208 150 K C 0.816 177.332 176.600 -0.139 0.000 1.038 150 K CA 0.768 56.841 56.287 -0.357 0.000 0.943 150 K CB -0.073 32.176 32.500 -0.418 0.000 0.736 150 K HN 0.391 nan 8.250 nan 0.000 0.440 151 S N 1.896 117.509 115.700 -0.146 0.000 2.405 151 S HA 0.185 4.655 4.470 -0.001 0.000 0.291 151 S C -0.750 173.794 174.600 -0.093 0.000 1.137 151 S CA -0.488 57.664 58.200 -0.081 0.000 1.061 151 S CB 0.185 63.350 63.200 -0.058 0.000 1.001 151 S HN 0.134 nan 8.310 nan 0.000 0.507 152 V N 6.044 125.913 119.914 -0.075 0.000 2.628 152 V HA 0.711 4.830 4.120 -0.001 0.000 0.306 152 V C 0.280 176.332 176.094 -0.070 0.000 1.045 152 V CA -0.604 61.638 62.300 -0.097 0.000 0.905 152 V CB 1.949 33.713 31.823 -0.098 0.000 0.997 152 V HN 0.933 nan 8.190 nan 0.000 0.436 153 T N 4.089 118.594 114.554 -0.082 0.000 2.930 153 T HA 0.386 4.736 4.350 -0.001 0.000 0.306 153 T C 1.410 176.071 174.700 -0.064 0.000 1.045 153 T CA 0.258 62.321 62.100 -0.063 0.000 1.134 153 T CB 1.255 70.086 68.868 -0.063 0.000 0.961 153 T HN 1.473 nan 8.240 nan 0.000 0.545 154 A N 1.801 124.576 122.820 -0.075 0.000 1.948 154 A HA -0.217 4.103 4.320 -0.001 0.000 0.220 154 A C 2.425 180.045 177.584 0.060 0.000 1.177 154 A CA 2.186 54.120 52.037 -0.171 0.000 0.636 154 A CB -1.174 17.630 19.000 -0.327 0.000 0.815 154 A HN 1.025 nan 8.150 nan 0.000 0.449 155 Q N -0.282 119.551 119.800 0.056 0.000 2.045 155 Q HA -0.294 4.045 4.340 -0.001 0.000 0.206 155 Q C 2.093 178.078 176.000 -0.025 0.000 0.991 155 Q CA 2.389 58.094 55.803 -0.164 0.000 0.851 155 Q CB -0.283 28.181 28.738 -0.457 0.000 0.911 155 Q HN 0.816 nan 8.270 nan 0.000 0.418 156 E N -0.180 119.982 120.200 -0.063 0.000 2.070 156 E HA -0.229 4.121 4.350 -0.001 0.000 0.197 156 E C 1.886 178.434 176.600 -0.087 0.000 1.004 156 E CA 1.726 58.002 56.400 -0.207 0.000 0.805 156 E CB -0.209 29.120 29.700 -0.618 0.000 0.744 156 E HN 0.546 nan 8.360 nan 0.000 0.451 157 L N 0.314 121.559 121.223 0.036 0.000 2.270 157 L HA -0.011 4.328 4.340 -0.001 0.000 0.210 157 L C 2.379 179.429 176.870 0.299 0.000 1.104 157 L CA 0.631 55.561 54.840 0.149 0.000 0.804 157 L CB -0.458 41.735 42.059 0.224 0.000 0.937 157 L HN 0.160 nan 8.230 nan 0.000 0.450 158 D N 1.429 122.096 120.400 0.445 0.000 2.092 158 D HA -0.186 4.453 4.640 -0.001 0.000 0.193 158 D C 2.200 178.776 176.300 0.460 0.000 0.994 158 D CA 1.526 55.849 54.000 0.540 0.000 0.828 158 D CB -0.005 41.263 40.800 0.780 0.000 0.963 158 D HN 0.236 nan 8.370 nan 0.000 0.450 159 I N 0.593 121.451 120.570 0.481 0.000 2.113 159 I HA -0.321 3.848 4.170 -0.001 0.000 0.242 159 I C 2.409 178.779 176.117 0.422 0.000 1.064 159 I CA 1.446 63.078 61.300 0.554 0.000 1.320 159 I CB -0.342 37.929 38.000 0.452 0.000 1.028 159 I HN 0.059 nan 8.210 nan 0.000 0.406 160 K N 0.883 121.460 120.400 0.294 0.000 2.211 160 K HA -0.136 4.183 4.320 -0.001 0.000 0.204 160 K C 2.149 178.935 176.600 0.309 0.000 1.047 160 K CA 1.504 57.942 56.287 0.252 0.000 0.935 160 K CB -0.261 32.333 32.500 0.156 0.000 0.728 160 K HN 0.394 nan 8.250 nan 0.000 0.452 161 A N 1.853 124.862 122.820 0.314 0.000 1.874 161 A HA -0.060 4.259 4.320 -0.001 0.000 0.214 161 A C 2.110 179.901 177.584 0.344 0.000 1.189 161 A CA 0.653 52.913 52.037 0.372 0.000 0.615 161 A CB -0.174 18.961 19.000 0.226 0.000 0.830 161 A HN 0.134 nan 8.150 nan 0.000 0.443 162 R N -0.342 120.311 120.500 0.255 0.000 2.115 162 R HA -0.100 4.239 4.340 -0.001 0.000 0.226 162 R C 2.012 178.433 176.300 0.203 0.000 1.100 162 R CA 1.241 57.425 56.100 0.141 0.000 0.980 162 R CB -0.519 29.756 30.300 -0.042 0.000 0.875 162 R HN 0.636 nan 8.270 nan 0.000 0.445 163 N N 1.220 120.101 118.700 0.303 0.000 2.018 163 N HA -0.235 4.505 4.740 -0.001 0.000 0.196 163 N C 1.546 177.151 175.510 0.159 0.000 1.043 163 N CA 1.518 54.732 53.050 0.272 0.000 0.856 163 N CB -0.405 38.257 38.487 0.292 0.000 1.042 163 N HN 0.123 nan 8.380 nan 0.000 0.423 164 F N 0.747 120.682 119.950 -0.025 0.000 2.087 164 F HA -0.185 4.342 4.527 -0.000 0.000 0.299 164 F C 1.822 177.449 175.800 -0.289 0.000 1.100 164 F CA 1.598 59.455 58.000 -0.239 0.000 1.226 164 F CB -0.207 38.443 39.000 -0.583 0.000 0.983 164 F HN 0.117 nan 8.300 nan 0.000 0.479 165 L N -0.257 121.017 121.223 0.084 0.000 2.313 165 L HA -0.145 4.195 4.340 -0.001 0.000 0.214 165 L C 2.327 179.140 176.870 -0.094 0.000 1.119 165 L CA 0.306 55.147 54.840 0.001 0.000 0.809 165 L CB -0.601 41.497 42.059 0.065 0.000 0.933 165 L HN 0.218 nan 8.230 nan 0.000 0.449 166 I N 0.332 120.857 120.570 -0.075 0.000 2.335 166 I HA -0.290 3.880 4.170 -0.001 0.000 0.251 166 I C 2.019 178.086 176.117 -0.084 0.000 1.129 166 I CA 1.399 62.669 61.300 -0.050 0.000 1.402 166 I CB -0.292 37.745 38.000 0.062 0.000 1.069 166 I HN 0.475 nan 8.210 nan 0.000 0.424 167 N N 0.460 119.046 118.700 -0.190 0.000 2.517 167 N HA -0.066 4.674 4.740 -0.001 0.000 0.202 167 N C 1.747 177.092 175.510 -0.276 0.000 1.042 167 N CA 0.567 53.496 53.050 -0.200 0.000 0.952 167 N CB -0.165 38.178 38.487 -0.239 0.000 1.211 167 N HN 0.038 nan 8.380 nan 0.000 0.458 168 K N 1.090 121.181 120.400 -0.514 0.000 2.160 168 K HA -0.049 4.270 4.320 -0.001 0.000 0.206 168 K C 1.073 177.564 176.600 -0.182 0.000 1.047 168 K CA 1.476 57.496 56.287 -0.445 0.000 0.930 168 K CB 0.281 32.265 32.500 -0.860 0.000 0.720 168 K HN -0.062 nan 8.250 nan 0.000 0.450 169 K N -1.154 119.185 120.400 -0.103 0.000 2.517 169 K HA 0.131 4.450 4.320 -0.001 0.000 0.210 169 K C -0.401 176.240 176.600 0.068 0.000 1.166 169 K CA 0.214 56.523 56.287 0.038 0.000 1.030 169 K CB 0.919 33.505 32.500 0.144 0.000 0.974 169 K HN 0.120 nan 8.250 nan 0.000 0.585 170 N N 1.104 119.808 118.700 0.007 0.000 2.815 170 N HA -0.189 4.551 4.740 -0.001 0.000 0.249 170 N C 0.721 176.255 175.510 0.041 0.000 1.114 170 N CA 0.587 53.640 53.050 0.005 0.000 0.717 170 N CB -1.449 37.017 38.487 -0.035 0.000 1.074 170 N HN 0.069 nan 8.380 nan 0.000 0.555 171 L N -0.792 120.456 121.223 0.041 0.000 2.184 171 L HA -0.257 4.083 4.340 -0.001 0.000 0.236 171 L C 0.199 176.917 176.870 -0.253 0.000 1.120 171 L CA 2.250 56.988 54.840 -0.170 0.000 0.844 171 L CB -0.432 41.309 42.059 -0.530 0.000 0.932 171 L HN 0.468 nan 8.230 nan 0.000 0.450 172 Y N -1.574 118.794 120.300 0.114 0.000 2.442 172 Y HA 0.496 5.046 4.550 -0.001 0.000 0.344 172 Y C 0.410 176.357 175.900 0.077 0.000 0.976 172 Y CA -1.314 56.832 58.100 0.077 0.000 1.040 172 Y CB 1.417 39.917 38.460 0.067 0.000 1.228 172 Y HN 0.084 nan 8.280 nan 0.000 0.451 173 E N 1.168 121.502 120.200 0.223 0.000 2.405 173 E HA 0.214 4.564 4.350 -0.001 0.000 0.249 173 E C 0.039 176.752 176.600 0.189 0.000 1.028 173 E CA -0.764 55.753 56.400 0.195 0.000 0.897 173 E CB 1.128 30.918 29.700 0.150 0.000 1.262 173 E HN 0.624 nan 8.360 nan 0.000 0.442 174 F N 1.020 121.030 119.950 0.101 0.000 2.146 174 F HA -0.133 4.393 4.527 -0.002 0.000 0.298 174 F C 1.742 177.593 175.800 0.086 0.000 1.096 174 F CA 2.070 60.124 58.000 0.090 0.000 1.275 174 F CB 0.050 39.090 39.000 0.067 0.000 1.008 174 F HN 0.439 nan 8.300 nan 0.000 0.480 175 N N -1.608 117.171 118.700 0.131 0.000 2.420 175 N HA 0.064 4.803 4.740 -0.001 0.000 0.185 175 N C 0.822 176.349 175.510 0.028 0.000 1.033 175 N CA 0.691 53.749 53.050 0.013 0.000 0.879 175 N CB 0.231 38.822 38.487 0.173 0.000 1.071 175 N HN 0.203 nan 8.380 nan 0.000 0.437 176 S N -1.755 113.994 115.700 0.081 0.000 2.894 176 S HA 0.585 5.055 4.470 -0.001 0.000 0.298 176 S C -1.281 173.388 174.600 0.114 0.000 1.054 176 S CA -0.767 57.494 58.200 0.101 0.000 0.903 176 S CB 1.009 64.259 63.200 0.084 0.000 1.356 176 S HN 0.175 nan 8.310 nan 0.000 0.626 177 S N 0.889 116.656 115.700 0.112 0.000 2.536 177 S HA 0.563 5.032 4.470 -0.001 0.000 0.298 177 S C -2.064 172.523 174.600 -0.023 0.000 1.083 177 S CA -1.868 56.392 58.200 0.099 0.000 0.995 177 S CB 1.546 64.867 63.200 0.201 0.000 1.058 177 S HN 0.521 nan 8.310 nan 0.000 0.488 178 P HA -0.010 nan 4.420 nan 0.000 0.225 178 P C -0.470 176.580 177.300 -0.418 0.000 1.148 178 P CA 0.904 63.781 63.100 -0.371 0.000 0.779 178 P CB -0.090 31.254 31.700 -0.594 0.000 0.780 179 Y N -0.605 119.721 120.300 0.044 0.000 2.453 179 Y HA 0.329 4.879 4.550 -0.000 0.000 0.326 179 Y C 1.965 177.907 175.900 0.070 0.000 1.186 179 Y CA -0.882 57.246 58.100 0.048 0.000 1.200 179 Y CB 0.828 39.310 38.460 0.037 0.000 1.247 179 Y HN -0.266 nan 8.280 nan 0.000 0.482 180 E N 0.664 121.002 120.200 0.230 0.000 2.127 180 E HA 0.030 4.379 4.350 -0.001 0.000 0.191 180 E C 0.125 176.834 176.600 0.183 0.000 0.964 180 E CA 1.033 57.536 56.400 0.172 0.000 0.832 180 E CB 0.264 30.044 29.700 0.133 0.000 0.790 180 E HN 0.722 nan 8.360 nan 0.000 0.465 181 T N -2.939 111.727 114.554 0.186 0.000 2.901 181 T HA 0.816 5.166 4.350 -0.001 0.000 0.293 181 T C -0.008 174.796 174.700 0.174 0.000 1.084 181 T CA -0.561 61.653 62.100 0.189 0.000 1.008 181 T CB 1.857 70.827 68.868 0.170 0.000 1.170 181 T HN 0.183 nan 8.240 nan 0.000 0.509 182 G N 0.406 109.329 108.800 0.204 0.000 2.732 182 G HA2 0.620 4.580 3.960 -0.001 0.000 0.296 182 G HA3 0.620 4.580 3.960 -0.001 0.000 0.296 182 G C -1.883 173.195 174.900 0.296 0.000 1.448 182 G CA -1.006 44.176 45.100 0.137 0.000 0.911 182 G HN 1.155 nan 8.290 nan 0.000 0.528 183 Y N -0.398 119.985 120.300 0.139 0.000 2.553 183 Y HA 0.804 5.354 4.550 -0.001 0.000 0.347 183 Y C -0.938 175.056 175.900 0.157 0.000 1.019 183 Y CA -1.726 56.514 58.100 0.234 0.000 1.032 183 Y CB 2.041 40.690 38.460 0.316 0.000 1.284 183 Y HN 0.568 nan 8.280 nan 0.000 0.466 184 I N 3.416 124.142 120.570 0.261 0.000 2.339 184 I HA 0.364 4.534 4.170 -0.001 0.000 0.290 184 I C -0.900 175.256 176.117 0.066 0.000 0.994 184 I CA -0.818 60.498 61.300 0.027 0.000 1.191 184 I CB 0.966 38.968 38.000 0.003 0.000 1.343 184 I HN 0.784 nan 8.210 nan 0.000 0.458 185 K N 7.165 127.539 120.400 -0.043 0.000 2.183 185 K HA 0.397 4.717 4.320 -0.001 0.000 0.274 185 K C -1.534 174.761 176.600 -0.508 0.000 1.009 185 K CA -0.467 55.763 56.287 -0.096 0.000 0.888 185 K CB 0.872 33.449 32.500 0.127 0.000 1.078 185 K HN 0.392 nan 8.250 nan 0.000 0.459 186 F N 5.295 124.925 119.950 -0.533 0.000 2.385 186 F HA 0.362 4.888 4.527 -0.001 0.000 0.360 186 F C -0.037 175.408 175.800 -0.592 0.000 1.122 186 F CA -0.774 56.794 58.000 -0.721 0.000 1.090 186 F CB 0.772 38.960 39.000 -1.354 0.000 1.150 186 F HN 0.280 nan 8.300 nan 0.000 0.472 187 I N 3.672 124.134 120.570 -0.181 0.000 2.312 187 I HA 0.221 4.391 4.170 -0.001 0.000 0.290 187 I C -0.238 175.857 176.117 -0.037 0.000 1.008 187 I CA -0.449 60.793 61.300 -0.097 0.000 1.226 187 I CB 0.922 38.878 38.000 -0.074 0.000 1.371 187 I HN 0.557 nan 8.210 nan 0.000 0.468 188 E N 5.376 125.581 120.200 0.008 0.000 2.277 188 E HA 0.223 4.572 4.350 -0.001 0.000 0.274 188 E C 0.434 177.048 176.600 0.024 0.000 1.022 188 E CA -0.661 55.762 56.400 0.038 0.000 0.853 188 E CB 0.649 30.399 29.700 0.083 0.000 1.086 188 E HN 0.658 nan 8.360 nan 0.000 0.397 189 N N 3.385 122.097 118.700 0.019 0.000 2.165 189 N HA -0.386 4.354 4.740 -0.001 0.000 0.198 189 N C 1.017 176.537 175.510 0.017 0.000 0.999 189 N CA 2.010 55.068 53.050 0.013 0.000 0.893 189 N CB -0.731 37.764 38.487 0.013 0.000 1.025 189 N HN 0.742 nan 8.380 nan 0.000 0.456 190 N N -0.137 118.579 118.700 0.027 0.000 2.362 190 N HA 0.158 4.897 4.740 -0.001 0.000 0.211 190 N C 1.127 176.655 175.510 0.031 0.000 1.170 190 N CA 0.304 53.371 53.050 0.028 0.000 0.828 190 N CB 0.398 38.905 38.487 0.033 0.000 1.034 190 N HN 0.396 nan 8.380 nan 0.000 0.475 191 G N 0.893 109.709 108.800 0.026 0.000 2.498 191 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.229 191 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.229 191 G C 0.112 175.034 174.900 0.037 0.000 1.156 191 G CA -0.059 45.056 45.100 0.025 0.000 0.680 191 G HN 0.522 nan 8.290 nan 0.000 0.512 192 N N 2.482 121.218 118.700 0.061 0.000 2.219 192 N HA 0.289 5.029 4.740 -0.001 0.000 0.263 192 N C 0.538 176.106 175.510 0.097 0.000 1.269 192 N CA 1.642 54.756 53.050 0.107 0.000 0.831 192 N CB 0.425 39.013 38.487 0.168 0.000 1.059 192 N HN 1.005 nan 8.380 nan 0.000 0.475 193 T N 0.178 114.807 114.554 0.124 0.000 2.900 193 T HA 0.791 5.141 4.350 -0.001 0.000 0.295 193 T C -0.645 174.199 174.700 0.241 0.000 1.044 193 T CA -0.890 61.258 62.100 0.079 0.000 0.995 193 T CB 1.110 70.002 68.868 0.042 0.000 1.072 193 T HN 0.337 nan 8.240 nan 0.000 0.473 194 F N -0.051 119.961 119.950 0.103 0.000 2.650 194 F HA 0.785 5.312 4.527 -0.001 0.000 0.310 194 F C -1.838 174.021 175.800 0.099 0.000 1.112 194 F CA -1.655 56.364 58.000 0.033 0.000 0.986 194 F CB 1.126 40.074 39.000 -0.088 0.000 1.285 194 F HN 0.942 nan 8.300 nan 0.000 0.440 195 W N 2.550 123.928 121.300 0.130 0.000 2.864 195 W HA 0.789 5.448 4.660 -0.001 0.000 0.343 195 W C -2.672 173.977 176.519 0.217 0.000 1.109 195 W CA -1.962 55.450 57.345 0.110 0.000 1.192 195 W CB 1.016 30.523 29.460 0.078 0.000 1.426 195 W HN 0.778 nan 8.180 nan 0.000 0.529 196 Y N 1.508 122.028 120.300 0.367 0.000 2.386 196 Y HA 0.086 4.636 4.550 -0.001 0.000 0.334 196 Y C -0.017 176.098 175.900 0.358 0.000 1.002 196 Y CA -1.163 57.012 58.100 0.125 0.000 1.068 196 Y CB 2.035 40.587 38.460 0.153 0.000 1.203 196 Y HN 0.306 nan 8.280 nan 0.000 0.443 197 D N 3.460 124.135 120.400 0.459 0.000 2.412 197 D HA 0.053 4.692 4.640 -0.001 0.000 0.257 197 D C 0.555 177.135 176.300 0.467 0.000 1.217 197 D CA 0.618 54.903 54.000 0.475 0.000 0.897 197 D CB 1.012 41.987 40.800 0.292 0.000 1.132 197 D HN 0.623 nan 8.370 nan 0.000 0.493 198 M N 2.735 122.603 119.600 0.446 0.000 2.557 198 M HA 0.012 4.492 4.480 -0.001 0.000 0.259 198 M C 0.087 176.596 176.300 0.349 0.000 1.086 198 M CA 0.822 56.363 55.300 0.402 0.000 1.096 198 M CB 0.209 32.986 32.600 0.296 0.000 1.424 198 M HN 0.302 nan 8.290 nan 0.000 0.488 199 M N 0.162 119.939 119.600 0.295 0.000 2.501 199 M HA 0.470 4.950 4.480 -0.001 0.000 0.293 199 M C -2.602 173.697 176.300 -0.001 0.000 1.192 199 M CA -1.872 53.487 55.300 0.099 0.000 0.886 199 M CB 2.083 34.802 32.600 0.199 0.000 1.710 199 M HN -0.280 nan 8.290 nan 0.000 0.457 200 P HA 0.370 nan 4.420 nan 0.000 0.281 200 P C -0.617 176.427 177.300 -0.427 0.000 1.249 200 P CA -0.389 62.395 63.100 -0.526 0.000 0.810 200 P CB 0.526 31.420 31.700 -1.344 0.000 1.008 201 A N 3.950 126.535 122.820 -0.391 0.000 2.644 201 A HA 0.111 4.430 4.320 -0.001 0.000 0.230 201 A C -1.739 175.710 177.584 -0.224 0.000 1.080 201 A CA -0.247 51.408 52.037 -0.636 0.000 0.773 201 A CB -1.751 17.164 19.000 -0.142 0.000 1.007 201 A HN 0.503 nan 8.150 nan 0.000 0.512 202 P HA 0.537 nan 4.420 nan 0.000 0.277 202 P C 0.434 177.821 177.300 0.144 0.000 1.240 202 P CA 1.023 64.184 63.100 0.103 0.000 0.798 202 P CB 1.325 33.071 31.700 0.077 0.000 0.979 203 G N 2.390 111.267 108.800 0.129 0.000 2.280 203 G HA2 -0.017 3.942 3.960 -0.001 0.000 0.277 203 G HA3 -0.017 3.942 3.960 -0.001 0.000 0.277 203 G C -0.815 173.998 174.900 -0.145 0.000 1.288 203 G CA 0.160 45.278 45.100 0.029 0.000 1.075 203 G HN 0.536 nan 8.290 nan 0.000 0.480 204 D N -0.498 119.822 120.400 -0.133 0.000 2.503 204 D HA 0.253 4.893 4.640 -0.001 0.000 0.218 204 D C 0.478 176.698 176.300 -0.134 0.000 1.183 204 D CA 0.154 53.994 54.000 -0.268 0.000 0.827 204 D CB 0.482 41.167 40.800 -0.192 0.000 1.034 204 D HN 0.457 nan 8.370 nan 0.000 0.510 205 K N 0.374 120.801 120.400 0.045 0.000 2.207 205 K HA 0.435 4.755 4.320 -0.001 0.000 0.255 205 K C -1.386 175.444 176.600 0.383 0.000 0.941 205 K CA -0.917 55.457 56.287 0.146 0.000 0.825 205 K CB 2.070 34.626 32.500 0.092 0.000 1.119 205 K HN -0.005 nan 8.250 nan 0.000 0.430 206 F N 2.571 122.645 119.950 0.207 0.000 2.460 206 F HA 0.179 4.705 4.527 -0.001 0.000 0.341 206 F C -0.574 175.267 175.800 0.067 0.000 1.130 206 F CA -1.380 56.709 58.000 0.149 0.000 0.962 206 F CB 1.038 40.114 39.000 0.127 0.000 1.171 206 F HN 0.375 nan 8.300 nan 0.000 0.436 207 D N 5.554 125.725 120.400 -0.381 0.000 2.441 207 D HA 0.141 4.780 4.640 -0.001 0.000 0.221 207 D C 0.679 176.589 176.300 -0.651 0.000 1.156 207 D CA 0.194 53.968 54.000 -0.377 0.000 0.896 207 D CB 1.099 41.806 40.800 -0.156 0.000 1.028 207 D HN 0.783 nan 8.370 nan 0.000 0.509 208 Q N 1.472 120.847 119.800 -0.709 0.000 2.079 208 Q HA -0.112 4.228 4.340 -0.001 0.000 0.200 208 Q C 1.839 177.622 176.000 -0.363 0.000 0.974 208 Q CA 0.805 56.248 55.803 -0.601 0.000 0.840 208 Q CB 0.049 28.619 28.738 -0.281 0.000 0.898 208 Q HN 0.378 nan 8.270 nan 0.000 0.430 209 S N 0.786 116.196 115.700 -0.483 0.000 2.377 209 S HA -0.268 4.201 4.470 -0.001 0.000 0.224 209 S C 1.868 176.334 174.600 -0.223 0.000 1.042 209 S CA 1.886 59.714 58.200 -0.621 0.000 1.086 209 S CB -0.141 62.798 63.200 -0.435 0.000 0.995 209 S HN 0.138 nan 8.310 nan 0.000 0.428 210 K N 0.116 120.409 120.400 -0.179 0.000 2.032 210 K HA -0.108 4.212 4.320 -0.001 0.000 0.209 210 K C 1.912 178.410 176.600 -0.170 0.000 1.048 210 K CA 1.826 58.021 56.287 -0.153 0.000 0.927 210 K CB -0.854 31.593 32.500 -0.089 0.000 0.712 210 K HN 0.576 nan 8.250 nan 0.000 0.441 211 Y N -0.002 120.168 120.300 -0.216 0.000 2.333 211 Y HA -0.063 4.486 4.550 -0.000 0.000 0.290 211 Y C 1.042 176.818 175.900 -0.207 0.000 1.144 211 Y CA 1.251 59.278 58.100 -0.121 0.000 1.228 211 Y CB 0.175 38.696 38.460 0.102 0.000 0.985 211 Y HN 0.015 nan 8.280 nan 0.000 0.542 212 L N 0.053 121.217 121.223 -0.098 0.000 2.629 212 L HA 0.070 4.409 4.340 -0.001 0.000 0.230 212 L C 1.871 178.305 176.870 -0.726 0.000 1.151 212 L CA 0.087 54.883 54.840 -0.072 0.000 0.924 212 L CB -0.091 42.234 42.059 0.443 0.000 1.137 212 L HN 0.325 nan 8.230 nan 0.000 0.457 213 M N -0.170 118.870 119.600 -0.933 0.000 2.447 213 M HA -0.096 4.384 4.480 -0.001 0.000 0.264 213 M C 2.222 178.056 176.300 -0.777 0.000 1.095 213 M CA 0.940 55.452 55.300 -1.313 0.000 1.125 213 M CB 0.143 32.309 32.600 -0.722 0.000 1.389 213 M HN 0.432 nan 8.290 nan 0.000 0.459 214 M N -0.976 118.201 119.600 -0.706 0.000 2.446 214 M HA -0.186 4.294 4.480 -0.001 0.000 0.263 214 M C 0.177 176.167 176.300 -0.516 0.000 1.066 214 M CA 1.709 56.619 55.300 -0.650 0.000 1.087 214 M CB -0.737 31.312 32.600 -0.919 0.000 1.406 214 M HN 0.270 nan 8.290 nan 0.000 0.459 215 Y N 0.435 120.526 120.300 -0.347 0.000 2.468 215 Y HA 0.203 4.752 4.550 -0.001 0.000 0.268 215 Y C 1.785 177.660 175.900 -0.041 0.000 1.177 215 Y CA -0.359 57.652 58.100 -0.149 0.000 1.265 215 Y CB -0.405 38.040 38.460 -0.025 0.000 1.103 215 Y HN 0.433 nan 8.280 nan 0.000 0.522 216 N N 1.206 119.914 118.700 0.013 0.000 2.089 216 N HA -0.275 4.465 4.740 -0.001 0.000 0.198 216 N C 1.135 176.687 175.510 0.070 0.000 1.017 216 N CA 1.996 55.089 53.050 0.071 0.000 0.880 216 N CB -0.045 38.410 38.487 -0.054 0.000 1.042 216 N HN 0.491 nan 8.380 nan 0.000 0.446 217 D N -1.192 119.215 120.400 0.011 0.000 2.348 217 D HA -0.019 4.620 4.640 -0.001 0.000 0.211 217 D C 0.281 176.586 176.300 0.009 0.000 0.998 217 D CA 0.192 54.187 54.000 -0.009 0.000 0.873 217 D CB -0.363 40.399 40.800 -0.063 0.000 0.925 217 D HN 0.233 nan 8.370 nan 0.000 0.524 218 N N -0.852 117.864 118.700 0.027 0.000 2.782 218 N HA -0.230 4.510 4.740 -0.001 0.000 0.251 218 N C -0.612 174.897 175.510 -0.002 0.000 1.101 218 N CA 0.698 53.759 53.050 0.019 0.000 0.764 218 N CB -0.935 37.562 38.487 0.016 0.000 1.122 218 N HN 0.094 nan 8.380 nan 0.000 0.561 219 K N 0.429 120.809 120.400 -0.033 0.000 2.580 219 K HA 0.076 4.395 4.320 -0.001 0.000 0.278 219 K C -0.130 176.438 176.600 -0.053 0.000 0.960 219 K CA 1.271 57.506 56.287 -0.087 0.000 0.988 219 K CB 0.117 32.486 32.500 -0.218 0.000 0.887 219 K HN 0.370 nan 8.250 nan 0.000 0.509 220 T N -0.457 114.071 114.554 -0.043 0.000 2.900 220 T HA 0.676 5.025 4.350 -0.001 0.000 0.303 220 T C -0.383 174.320 174.700 0.006 0.000 1.142 220 T CA -0.639 61.449 62.100 -0.021 0.000 1.007 220 T CB 1.149 70.011 68.868 -0.010 0.000 1.156 220 T HN 0.422 nan 8.240 nan 0.000 0.490 221 V N -1.668 118.254 119.914 0.013 0.000 3.155 221 V HA 0.818 4.938 4.120 -0.001 0.000 0.313 221 V C -1.117 174.993 176.094 0.028 0.000 1.162 221 V CA -1.118 61.211 62.300 0.048 0.000 1.048 221 V CB 1.827 33.697 31.823 0.078 0.000 1.092 221 V HN 0.949 nan 8.190 nan 0.000 0.447 222 D N 0.935 121.358 120.400 0.038 0.000 2.380 222 D HA 0.387 5.026 4.640 -0.001 0.000 0.230 222 D C 1.316 177.638 176.300 0.037 0.000 1.154 222 D CA 0.630 54.646 54.000 0.027 0.000 0.859 222 D CB 1.453 42.271 40.800 0.030 0.000 1.045 222 D HN 0.852 nan 8.370 nan 0.000 0.495 223 S N 4.294 120.017 115.700 0.037 0.000 2.444 223 S HA -0.346 4.123 4.470 -0.001 0.000 0.225 223 S C 1.637 176.267 174.600 0.051 0.000 1.042 223 S CA 1.277 59.509 58.200 0.053 0.000 1.132 223 S CB -0.637 62.607 63.200 0.073 0.000 1.099 223 S HN 0.507 nan 8.310 nan 0.000 0.417 224 K N 2.703 123.150 120.400 0.079 0.000 2.877 224 K HA -0.182 4.138 4.320 -0.001 0.000 0.205 224 K C 0.816 177.429 176.600 0.021 0.000 0.879 224 K CA 1.197 57.513 56.287 0.049 0.000 0.907 224 K CB -1.122 31.431 32.500 0.088 0.000 0.752 224 K HN 0.781 nan 8.250 nan 0.000 0.466 225 S N -4.628 111.080 115.700 0.013 0.000 2.650 225 S HA -0.062 4.408 4.470 -0.001 0.000 0.140 225 S C 0.060 174.664 174.600 0.006 0.000 0.731 225 S CA -0.087 58.116 58.200 0.006 0.000 1.689 225 S CB -0.995 62.213 63.200 0.015 0.000 1.068 225 S HN 0.035 nan 8.310 nan 0.000 0.553 226 V N 3.059 122.985 119.914 0.019 0.000 3.032 226 V HA 0.520 4.639 4.120 -0.001 0.000 0.307 226 V C 0.061 176.147 176.094 -0.013 0.000 1.097 226 V CA 1.084 63.400 62.300 0.027 0.000 1.191 226 V CB 1.272 33.145 31.823 0.083 0.000 0.964 226 V HN 0.724 nan 8.190 nan 0.000 0.494 227 K N 5.873 126.251 120.400 -0.037 0.000 2.378 227 K HA 0.653 4.972 4.320 -0.001 0.000 0.252 227 K C -1.390 175.109 176.600 -0.168 0.000 0.931 227 K CA -0.535 55.694 56.287 -0.096 0.000 0.794 227 K CB 1.568 34.017 32.500 -0.084 0.000 1.181 227 K HN 0.570 nan 8.250 nan 0.000 0.425 228 I N 3.227 123.645 120.570 -0.253 0.000 2.436 228 I HA 0.369 4.538 4.170 -0.001 0.000 0.289 228 I C -0.595 175.298 176.117 -0.372 0.000 1.010 228 I CA -0.834 60.214 61.300 -0.420 0.000 1.098 228 I CB 2.026 39.748 38.000 -0.463 0.000 1.266 228 I HN 0.699 nan 8.210 nan 0.000 0.434 229 E N 4.394 124.368 120.200 -0.377 0.000 2.320 229 E HA 0.726 5.076 4.350 -0.001 0.000 0.264 229 E C -1.392 174.897 176.600 -0.519 0.000 0.923 229 E CA -0.839 55.326 56.400 -0.393 0.000 0.796 229 E CB 3.324 32.794 29.700 -0.383 0.000 1.262 229 E HN 0.216 nan 8.360 nan 0.000 0.428 230 V N 2.164 121.725 119.914 -0.588 0.000 2.569 230 V HA 0.233 4.352 4.120 -0.001 0.000 0.301 230 V C -1.210 174.512 176.094 -0.619 0.000 1.044 230 V CA -0.792 61.220 62.300 -0.480 0.000 0.874 230 V CB 1.535 33.191 31.823 -0.278 0.000 1.002 230 V HN 0.647 nan 8.190 nan 0.000 0.424 231 H N 6.024 124.751 119.070 -0.572 0.000 2.595 231 H HA 0.609 5.165 4.556 -0.001 0.000 0.313 231 H C -0.847 174.244 175.328 -0.395 0.000 1.023 231 H CA -0.232 55.461 56.048 -0.591 0.000 1.218 231 H CB 1.805 30.896 29.762 -1.118 0.000 1.403 231 H HN 0.409 nan 8.280 nan 0.000 0.477 232 L N 2.589 123.729 121.223 -0.138 0.000 2.354 232 L HA 0.427 4.767 4.340 -0.001 0.000 0.269 232 L C 0.379 177.236 176.870 -0.022 0.000 1.005 232 L CA -0.851 53.886 54.840 -0.171 0.000 0.819 232 L CB 2.373 44.137 42.059 -0.492 0.000 1.311 232 L HN 0.548 nan 8.230 nan 0.000 0.423 233 T N -2.380 112.215 114.554 0.068 0.000 2.908 233 T HA 0.612 4.962 4.350 -0.001 0.000 0.290 233 T C -0.197 174.639 174.700 0.227 0.000 1.034 233 T CA -0.688 61.489 62.100 0.128 0.000 1.010 233 T CB 2.054 70.987 68.868 0.107 0.000 1.068 233 T HN 0.650 nan 8.240 nan 0.000 0.481 234 T N 0.083 114.760 114.554 0.206 0.000 2.937 234 T HA 0.543 4.893 4.350 -0.001 0.000 0.283 234 T C 0.229 174.992 174.700 0.105 0.000 1.012 234 T CA -0.958 61.253 62.100 0.185 0.000 0.997 234 T CB 0.858 69.818 68.868 0.155 0.000 1.136 234 T HN 0.556 nan 8.240 nan 0.000 0.551 235 K N 0.000 120.439 120.400 0.064 0.000 2.780 235 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 235 K CA 0.000 56.318 56.287 0.052 0.000 0.838 235 K CB 0.000 32.516 32.500 0.027 0.000 1.064 235 K HN 0.000 nan 8.250 nan 0.000 0.543