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 2xqy_1_J DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQPGAE LVKPGASVKM ScKASGYSFT SYWMNWVKQR PGRGLEWIGR DATA SEQUENCE IPSDNETHYN QDFKDKVTLT VDKSSSTVYI QLTSEDSAVY YcGRLGYVYF DATA SEQUENCE DYWGQGTTLT VSSAKTTAPS VYPLAPVCGX XTGSSVTLGc LVKGYFPEPV DATA SEQUENCE TLTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVTSSTWPS QSITcNVAHP DATA SEQUENCE ASSTKVDKKI EPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.948 176.000 -0.086 0.000 1.003 1 Q CA 0.000 55.784 55.803 -0.032 0.000 1.022 1 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 2 V N 3.942 123.726 119.914 -0.215 0.000 2.485 2 V HA 0.073 4.193 4.120 -0.000 0.000 0.287 2 V C -0.113 175.849 176.094 -0.221 0.000 1.022 2 V CA 0.742 62.815 62.300 -0.378 0.000 1.067 2 V CB 0.945 32.060 31.823 -1.179 0.000 0.967 2 V HN 0.651 nan 8.190 nan 0.000 0.479 3 Q N 4.732 124.478 119.800 -0.090 0.000 2.323 3 Q HA 0.610 4.950 4.340 -0.000 0.000 0.271 3 Q C -1.340 174.661 176.000 0.003 0.000 1.048 3 Q CA -0.658 55.132 55.803 -0.022 0.000 0.792 3 Q CB 2.696 31.422 28.738 -0.020 0.000 1.280 3 Q HN 0.636 nan 8.270 nan 0.000 0.441 4 L N 2.662 123.904 121.223 0.031 0.000 2.294 4 L HA 0.436 4.776 4.340 -0.000 0.000 0.283 4 L C -0.514 176.366 176.870 0.015 0.000 1.015 4 L CA -0.499 54.352 54.840 0.018 0.000 0.831 4 L CB 1.408 43.477 42.059 0.016 0.000 1.217 4 L HN 0.464 nan 8.230 nan 0.000 0.420 5 Q N 3.681 123.473 119.800 -0.013 0.000 2.368 5 Q HA 0.376 4.716 4.340 -0.000 0.000 0.256 5 Q C -0.997 175.003 176.000 -0.001 0.000 0.980 5 Q CA -0.325 55.475 55.803 -0.006 0.000 0.887 5 Q CB 1.985 30.708 28.738 -0.025 0.000 1.221 5 Q HN 0.517 nan 8.270 nan 0.000 0.458 6 Q N 2.989 122.806 119.800 0.029 0.000 2.312 6 Q HA 0.440 4.780 4.340 -0.000 0.000 0.263 6 Q C -2.304 173.720 176.000 0.040 0.000 0.995 6 Q CA -2.216 53.620 55.803 0.055 0.000 0.853 6 Q CB 1.445 30.238 28.738 0.091 0.000 1.300 6 Q HN 0.378 nan 8.270 nan 0.000 0.448 7 P HA -0.043 nan 4.420 nan 0.000 0.266 7 P C 0.637 177.941 177.300 0.006 0.000 1.195 7 P CA 0.155 63.263 63.100 0.013 0.000 0.768 7 P CB 0.616 32.324 31.700 0.014 0.000 0.838 8 G N 1.419 110.207 108.800 -0.021 0.000 2.422 8 G HA2 0.159 4.119 3.960 -0.000 0.000 0.218 8 G HA3 0.159 4.119 3.960 -0.000 0.000 0.218 8 G C 0.324 175.194 174.900 -0.049 0.000 1.140 8 G CA 0.887 45.965 45.100 -0.036 0.000 0.775 8 G HN 0.807 nan 8.290 nan 0.000 0.545 9 A N -0.767 122.016 122.820 -0.062 0.000 2.549 9 A HA 0.713 5.033 4.320 -0.000 0.000 0.297 9 A C -1.530 176.019 177.584 -0.059 0.000 1.061 9 A CA -0.633 51.358 52.037 -0.077 0.000 0.690 9 A CB 1.709 20.625 19.000 -0.141 0.000 1.287 9 A HN -0.006 nan 8.150 nan 0.000 0.402 10 E N 0.963 121.134 120.200 -0.049 0.000 2.260 10 E HA 0.396 4.746 4.350 -0.000 0.000 0.266 10 E C -1.811 174.767 176.600 -0.036 0.000 0.887 10 E CA -0.534 55.842 56.400 -0.041 0.000 0.777 10 E CB 2.142 31.818 29.700 -0.041 0.000 1.205 10 E HN 0.541 nan 8.360 nan 0.000 0.414 11 L N 3.691 124.899 121.223 -0.025 0.000 2.265 11 L HA 0.462 4.802 4.340 -0.000 0.000 0.289 11 L C -1.254 175.634 176.870 0.029 0.000 1.033 11 L CA -0.547 54.297 54.840 0.008 0.000 0.814 11 L CB 1.202 43.280 42.059 0.032 0.000 1.203 11 L HN 0.243 nan 8.230 nan 0.000 0.423 12 V N 4.511 124.448 119.914 0.039 0.000 2.789 12 V HA 0.470 4.590 4.120 -0.000 0.000 0.311 12 V C -0.177 175.948 176.094 0.051 0.000 1.073 12 V CA -1.119 61.199 62.300 0.030 0.000 0.921 12 V CB 2.091 33.914 31.823 0.001 0.000 1.009 12 V HN 0.622 nan 8.190 nan 0.000 0.426 13 K N 3.870 124.295 120.400 0.042 0.000 2.237 13 K HA 0.337 4.657 4.320 -0.000 0.000 0.270 13 K C -2.451 174.169 176.600 0.033 0.000 1.015 13 K CA -1.422 54.891 56.287 0.044 0.000 0.949 13 K CB 0.611 33.131 32.500 0.033 0.000 0.976 13 K HN 0.406 nan 8.250 nan 0.000 0.472 14 P HA -0.113 nan 4.420 nan 0.000 0.264 14 P C 0.617 177.927 177.300 0.017 0.000 1.183 14 P CA 0.802 63.919 63.100 0.029 0.000 0.763 14 P CB 0.520 32.238 31.700 0.031 0.000 0.807 15 G N 1.246 110.053 108.800 0.011 0.000 2.241 15 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.244 15 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.244 15 G C 0.448 175.346 174.900 -0.004 0.000 0.998 15 G CA 0.198 45.300 45.100 0.003 0.000 0.621 15 G HN 0.879 nan 8.290 nan 0.000 0.519 16 A N -0.054 122.764 122.820 -0.003 0.000 2.249 16 A HA 0.847 5.167 4.320 -0.000 0.000 0.281 16 A C 0.772 178.342 177.584 -0.024 0.000 1.127 16 A CA 0.974 53.003 52.037 -0.013 0.000 0.833 16 A CB 0.622 19.616 19.000 -0.009 0.000 1.140 16 A HN 1.045 nan 8.150 nan 0.000 0.502 17 S N -2.035 113.644 115.700 -0.036 0.000 2.718 17 S HA 0.665 5.135 4.470 -0.000 0.000 0.300 17 S C -0.768 173.793 174.600 -0.066 0.000 1.117 17 S CA -0.501 57.666 58.200 -0.055 0.000 1.002 17 S CB 1.633 64.797 63.200 -0.060 0.000 1.092 17 S HN 1.029 nan 8.310 nan 0.000 0.542 18 V N 1.098 120.955 119.914 -0.095 0.000 2.971 18 V HA 0.630 4.750 4.120 -0.000 0.000 0.309 18 V C -1.490 174.521 176.094 -0.139 0.000 1.130 18 V CA -0.726 61.508 62.300 -0.110 0.000 0.964 18 V CB 2.159 33.906 31.823 -0.127 0.000 1.029 18 V HN 0.823 nan 8.190 nan 0.000 0.427 19 K N 5.709 126.039 120.400 -0.116 0.000 2.450 19 K HA 0.661 4.981 4.320 -0.000 0.000 0.257 19 K C -1.081 175.490 176.600 -0.047 0.000 0.953 19 K CA -0.538 55.686 56.287 -0.105 0.000 0.844 19 K CB 1.470 33.904 32.500 -0.110 0.000 1.103 19 K HN 0.743 nan 8.250 nan 0.000 0.429 20 M N 2.197 121.738 119.600 -0.099 0.000 2.472 20 M HA 0.306 4.786 4.480 -0.000 0.000 0.331 20 M C -0.284 176.101 176.300 0.142 0.000 1.170 20 M CA -0.696 54.587 55.300 -0.028 0.000 1.009 20 M CB 2.108 34.618 32.600 -0.149 0.000 1.672 20 M HN 0.648 nan 8.290 nan 0.000 0.453 21 S N 0.645 116.475 115.700 0.217 0.000 2.566 21 S HA 0.699 5.169 4.470 -0.000 0.000 0.298 21 S C -1.070 173.644 174.600 0.191 0.000 1.083 21 S CA -0.897 57.387 58.200 0.141 0.000 0.978 21 S CB 1.983 65.197 63.200 0.024 0.000 1.073 21 S HN 0.900 nan 8.310 nan 0.000 0.491 22 c N 2.958 121.595 118.600 0.063 0.000 2.407 22 c HA 0.607 5.177 4.570 -0.000 0.000 0.328 22 c C -0.432 173.588 174.090 -0.117 0.000 1.137 22 c CA -0.543 55.766 56.329 -0.033 0.000 1.390 22 c CB -0.359 42.043 42.510 -0.180 0.000 1.989 22 c HN 1.061 nan 8.230 nan 0.000 0.432 23 K N 4.477 124.804 120.400 -0.121 0.000 2.248 23 K HA 0.674 4.994 4.320 -0.000 0.000 0.281 23 K C -0.028 176.482 176.600 -0.149 0.000 1.054 23 K CA -0.033 56.148 56.287 -0.177 0.000 0.903 23 K CB 1.004 33.410 32.500 -0.157 0.000 1.077 23 K HN 0.843 nan 8.250 nan 0.000 0.474 24 A N 2.943 125.634 122.820 -0.215 0.000 2.312 24 A HA 0.573 4.893 4.320 -0.000 0.000 0.326 24 A C -0.731 176.692 177.584 -0.269 0.000 1.172 24 A CA -0.514 51.439 52.037 -0.139 0.000 0.821 24 A CB 0.888 19.907 19.000 0.031 0.000 1.166 24 A HN 0.805 nan 8.150 nan 0.000 0.493 25 S N 0.153 115.740 115.700 -0.189 0.000 2.607 25 S HA 0.757 5.227 4.470 -0.000 0.000 0.273 25 S C 0.364 174.885 174.600 -0.132 0.000 1.148 25 S CA 0.050 58.124 58.200 -0.211 0.000 0.833 25 S CB 1.211 64.323 63.200 -0.145 0.000 1.130 25 S HN 2.583 nan 8.310 nan 0.000 0.470 26 G N -0.044 108.680 108.800 -0.126 0.000 2.157 26 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.239 26 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.239 26 G C -0.320 174.597 174.900 0.030 0.000 0.982 26 G CA 0.801 45.871 45.100 -0.050 0.000 0.650 26 G HN 2.111 nan 8.290 nan 0.000 0.527 27 Y N -2.271 117.960 120.300 -0.115 0.000 2.725 27 Y HA 0.763 5.313 4.550 0.000 0.000 0.333 27 Y C -0.109 175.800 175.900 0.016 0.000 1.242 27 Y CA -0.860 57.186 58.100 -0.090 0.000 1.059 27 Y CB 0.676 38.992 38.460 -0.239 0.000 1.306 27 Y HN 0.443 nan 8.280 nan 0.000 0.454 28 S N 2.151 117.972 115.700 0.202 0.000 2.423 28 S HA 0.096 4.566 4.470 -0.000 0.000 0.302 28 S C 0.592 175.303 174.600 0.185 0.000 1.143 28 S CA -0.433 57.854 58.200 0.145 0.000 1.080 28 S CB -0.741 62.569 63.200 0.185 0.000 1.081 28 S HN 0.636 nan 8.310 nan 0.000 0.522 29 F N 4.951 124.764 119.950 -0.229 0.000 2.161 29 F HA -0.124 4.403 4.527 -0.000 0.000 0.300 29 F C 2.460 178.284 175.800 0.040 0.000 1.089 29 F CA 2.254 60.110 58.000 -0.240 0.000 1.282 29 F CB -0.748 38.092 39.000 -0.266 0.000 1.010 29 F HN 0.666 nan 8.300 nan 0.000 0.485 30 T N -3.554 110.962 114.554 -0.065 0.000 3.148 30 T HA 0.049 4.399 4.350 -0.000 0.000 0.253 30 T C 1.736 176.377 174.700 -0.098 0.000 1.134 30 T CA 0.812 62.805 62.100 -0.179 0.000 1.051 30 T CB -0.383 68.430 68.868 -0.093 0.000 0.959 30 T HN 0.167 nan 8.240 nan 0.000 0.525 31 S N 0.234 115.970 115.700 0.059 0.000 2.558 31 S HA 0.294 4.764 4.470 -0.000 0.000 0.217 31 S C -0.689 173.830 174.600 -0.135 0.000 0.975 31 S CA -0.321 57.876 58.200 -0.005 0.000 0.912 31 S CB -0.156 63.055 63.200 0.018 0.000 0.776 31 S HN 0.654 nan 8.310 nan 0.000 0.526 32 Y N -0.787 119.565 120.300 0.087 0.000 2.457 32 Y HA 0.404 4.954 4.550 -0.000 0.000 0.343 32 Y C -0.686 175.212 175.900 -0.004 0.000 0.994 32 Y CA -1.888 56.291 58.100 0.132 0.000 1.031 32 Y CB 0.626 39.138 38.460 0.087 0.000 1.246 32 Y HN 0.097 nan 8.280 nan 0.000 0.449 33 W N 3.591 124.928 121.300 0.061 0.000 2.170 33 W HA 0.344 5.005 4.660 0.000 0.000 0.342 33 W C 0.062 176.556 176.519 -0.042 0.000 1.294 33 W CA -0.122 57.212 57.345 -0.018 0.000 1.246 33 W CB 0.317 29.758 29.460 -0.032 0.000 1.156 33 W HN 0.299 nan 8.180 nan 0.000 0.572 34 M N 4.045 123.737 119.600 0.153 0.000 2.227 34 M HA 0.320 4.800 4.480 -0.000 0.000 0.335 34 M C -0.689 175.569 176.300 -0.070 0.000 1.053 34 M CA -0.367 54.917 55.300 -0.027 0.000 0.973 34 M CB 0.554 33.114 32.600 -0.067 0.000 1.623 34 M HN 0.314 nan 8.290 nan 0.000 0.434 35 N N 3.105 121.636 118.700 -0.283 0.000 2.492 35 N HA 0.410 5.150 4.740 -0.000 0.000 0.289 35 N C -1.615 173.593 175.510 -0.503 0.000 1.133 35 N CA -0.128 52.715 53.050 -0.345 0.000 0.961 35 N CB 1.093 39.206 38.487 -0.622 0.000 1.186 35 N HN 0.606 nan 8.380 nan 0.000 0.493 36 W N 0.238 121.328 121.300 -0.351 0.000 2.666 36 W HA 0.538 5.198 4.660 -0.000 0.000 0.334 36 W C -0.618 175.736 176.519 -0.275 0.000 1.051 36 W CA -0.599 56.599 57.345 -0.245 0.000 1.224 36 W CB 1.386 30.740 29.460 -0.176 0.000 1.405 36 W HN -0.026 nan 8.180 nan 0.000 0.513 37 V N 3.050 123.080 119.914 0.193 0.000 2.638 37 V HA 0.358 4.478 4.120 -0.000 0.000 0.306 37 V C -0.460 175.760 176.094 0.209 0.000 1.052 37 V CA -1.562 60.868 62.300 0.218 0.000 0.885 37 V CB 1.709 33.773 31.823 0.402 0.000 0.999 37 V HN 0.428 nan 8.190 nan 0.000 0.424 38 K N 3.866 124.282 120.400 0.027 0.000 2.185 38 K HA 0.586 4.906 4.320 -0.000 0.000 0.269 38 K C -0.737 175.853 176.600 -0.017 0.000 0.987 38 K CA -0.486 55.680 56.287 -0.200 0.000 0.865 38 K CB 1.345 33.673 32.500 -0.286 0.000 1.090 38 K HN 0.770 nan 8.250 nan 0.000 0.450 39 Q N 4.701 124.458 119.800 -0.071 0.000 2.337 39 Q HA 0.227 4.567 4.340 -0.000 0.000 0.264 39 Q C -1.033 174.951 176.000 -0.026 0.000 1.007 39 Q CA -0.711 55.114 55.803 0.037 0.000 0.727 39 Q CB 1.225 30.073 28.738 0.184 0.000 1.256 39 Q HN 0.579 nan 8.270 nan 0.000 0.467 40 R N 3.072 123.576 120.500 0.006 0.000 2.738 40 R HA 0.205 4.545 4.340 -0.000 0.000 0.268 40 R C -2.212 174.110 176.300 0.037 0.000 1.062 40 R CA -1.485 54.627 56.100 0.020 0.000 1.158 40 R CB -0.022 30.305 30.300 0.045 0.000 1.046 40 R HN 0.459 nan 8.270 nan 0.000 0.493 41 P HA -0.119 nan 4.420 nan 0.000 0.257 41 P C 0.328 177.659 177.300 0.052 0.000 1.162 41 P CA 1.233 64.362 63.100 0.049 0.000 0.762 41 P CB 0.170 31.908 31.700 0.062 0.000 0.753 42 G N 1.944 110.774 108.800 0.050 0.000 2.269 42 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.277 42 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.277 42 G C 0.438 175.366 174.900 0.046 0.000 1.008 42 G CA 0.460 45.589 45.100 0.047 0.000 0.774 42 G HN 0.554 nan 8.290 nan 0.000 0.511 43 R N -0.983 119.548 120.500 0.052 0.000 3.006 43 R HA 0.717 5.057 4.340 -0.000 0.000 0.235 43 R C 1.356 177.694 176.300 0.062 0.000 1.362 43 R CA 0.305 56.439 56.100 0.056 0.000 1.067 43 R CB 0.436 30.772 30.300 0.060 0.000 1.396 43 R HN 0.318 nan 8.270 nan 0.000 0.504 44 G N -0.067 108.775 108.800 0.071 0.000 2.535 44 G HA2 0.387 4.347 3.960 -0.000 0.000 0.282 44 G HA3 0.387 4.347 3.960 -0.000 0.000 0.282 44 G C -0.930 174.039 174.900 0.115 0.000 1.350 44 G CA -0.594 44.556 45.100 0.083 0.000 1.039 44 G HN 0.309 nan 8.290 nan 0.000 0.509 45 L N -0.072 121.236 121.223 0.141 0.000 2.307 45 L HA 0.441 4.781 4.340 -0.000 0.000 0.284 45 L C -0.378 176.634 176.870 0.237 0.000 1.023 45 L CA -0.416 54.543 54.840 0.199 0.000 0.810 45 L CB 1.851 44.044 42.059 0.224 0.000 1.231 45 L HN 0.517 nan 8.230 nan 0.000 0.423 46 E N 2.066 122.421 120.200 0.258 0.000 2.199 46 E HA 0.185 4.535 4.350 -0.000 0.000 0.265 46 E C -1.582 175.209 176.600 0.318 0.000 0.882 46 E CA -0.678 55.910 56.400 0.313 0.000 0.759 46 E CB 2.078 31.990 29.700 0.352 0.000 1.148 46 E HN 0.424 nan 8.360 nan 0.000 0.412 47 W N 5.084 126.497 121.300 0.188 0.000 2.311 47 W HA 0.293 4.953 4.660 -0.000 0.000 0.310 47 W C -0.148 176.405 176.519 0.057 0.000 1.274 47 W CA -0.209 57.216 57.345 0.133 0.000 1.215 47 W CB 0.439 30.017 29.460 0.197 0.000 1.227 47 W HN 0.651 nan 8.180 nan 0.000 0.523 48 I N 4.765 124.929 120.570 -0.677 0.000 2.429 48 I HA 0.313 4.483 4.170 -0.000 0.000 0.247 48 I C 1.435 176.967 176.117 -0.975 0.000 1.099 48 I CA 1.019 61.816 61.300 -0.839 0.000 1.422 48 I CB -0.492 37.065 38.000 -0.738 0.000 1.112 48 I HN 0.589 nan 8.210 nan 0.000 0.430 49 G N 0.771 108.612 108.800 -1.598 0.000 2.316 49 G HA2 0.425 4.385 3.960 -0.000 0.000 0.296 49 G HA3 0.425 4.385 3.960 -0.000 0.000 0.296 49 G C -1.575 172.933 174.900 -0.654 0.000 1.399 49 G CA -0.953 43.394 45.100 -1.255 0.000 0.833 49 G HN 0.242 nan 8.290 nan 0.000 0.565 50 R N -0.714 119.694 120.500 -0.155 0.000 2.771 50 R HA 0.892 5.232 4.340 -0.000 0.000 0.274 50 R C -0.774 175.678 176.300 0.254 0.000 0.987 50 R CA -0.947 55.253 56.100 0.166 0.000 0.908 50 R CB 2.300 32.815 30.300 0.359 0.000 1.213 50 R HN 0.765 nan 8.270 nan 0.000 0.468 51 I N 0.299 121.054 120.570 0.308 0.000 4.092 51 I HA 0.564 4.734 4.170 -0.000 0.000 0.245 51 I C -2.272 173.802 176.117 -0.072 0.000 1.044 51 I CA -2.053 59.333 61.300 0.143 0.000 1.433 51 I CB 2.939 40.966 38.000 0.046 0.000 1.312 51 I HN 0.567 nan 8.210 nan 0.000 0.417 52 P HA 0.171 nan 4.420 nan 0.000 0.373 52 P C 0.641 177.751 177.300 -0.317 0.000 1.219 52 P CA 0.331 63.156 63.100 -0.458 0.000 1.291 52 P CB 0.658 31.729 31.700 -1.048 0.000 1.527 53 S N 0.864 116.368 115.700 -0.327 0.000 2.383 53 S HA -0.115 4.355 4.470 -0.000 0.000 0.227 53 S C 1.258 175.765 174.600 -0.155 0.000 1.026 53 S CA 1.798 59.874 58.200 -0.207 0.000 0.981 53 S CB -0.949 62.130 63.200 -0.202 0.000 0.818 53 S HN 0.132 nan 8.310 nan 0.000 0.472 54 D N -1.015 119.271 120.400 -0.191 0.000 2.497 54 D HA 0.163 4.803 4.640 -0.000 0.000 0.256 54 D C -0.036 176.192 176.300 -0.121 0.000 1.273 54 D CA -0.105 53.817 54.000 -0.130 0.000 0.812 54 D CB -0.868 39.860 40.800 -0.119 0.000 1.190 54 D HN 0.223 nan 8.370 nan 0.000 0.524 55 N N 0.614 119.221 118.700 -0.156 0.000 2.878 55 N HA -0.212 4.528 4.740 -0.000 0.000 0.247 55 N C -0.189 175.253 175.510 -0.114 0.000 1.021 55 N CA 1.047 54.032 53.050 -0.109 0.000 0.873 55 N CB -1.551 36.913 38.487 -0.038 0.000 1.128 55 N HN 0.687 nan 8.380 nan 0.000 0.571 56 E N 1.336 121.428 120.200 -0.179 0.000 2.465 56 E HA 0.133 4.483 4.350 -0.000 0.000 0.260 56 E C 0.089 176.643 176.600 -0.077 0.000 0.980 56 E CA 0.613 56.939 56.400 -0.124 0.000 0.927 56 E CB 0.491 30.136 29.700 -0.092 0.000 0.934 56 E HN 0.327 nan 8.360 nan 0.000 0.459 57 T N 1.976 116.482 114.554 -0.081 0.000 2.887 57 T HA 0.396 4.746 4.350 -0.000 0.000 0.288 57 T C -0.721 173.788 174.700 -0.318 0.000 1.021 57 T CA -1.011 61.001 62.100 -0.145 0.000 1.000 57 T CB 1.326 70.035 68.868 -0.266 0.000 1.034 57 T HN 0.395 nan 8.240 nan 0.000 0.467 58 H N 1.453 120.535 119.070 0.019 0.000 2.529 58 H HA 0.405 4.961 4.556 0.000 0.000 0.348 58 H C -1.311 173.961 175.328 -0.093 0.000 1.079 58 H CA -0.451 55.640 56.048 0.072 0.000 1.198 58 H CB 1.365 31.234 29.762 0.178 0.000 1.521 58 H HN 0.643 nan 8.280 nan 0.000 0.514 59 Y N 0.928 121.387 120.300 0.264 0.000 2.429 59 Y HA 0.071 4.621 4.550 -0.000 0.000 0.342 59 Y C 0.922 176.966 175.900 0.240 0.000 1.004 59 Y CA -0.872 57.298 58.100 0.117 0.000 1.075 59 Y CB 1.211 39.733 38.460 0.102 0.000 1.214 59 Y HN 0.551 nan 8.280 nan 0.000 0.455 60 N N 2.611 121.523 118.700 0.353 0.000 2.440 60 N HA -0.069 4.671 4.740 -0.000 0.000 0.265 60 N C 0.832 176.577 175.510 0.390 0.000 1.239 60 N CA 0.398 53.740 53.050 0.485 0.000 0.909 60 N CB 0.922 39.740 38.487 0.553 0.000 1.066 60 N HN 0.680 nan 8.380 nan 0.000 0.474 61 Q N 2.232 122.205 119.800 0.288 0.000 2.234 61 Q HA -0.146 4.194 4.340 -0.000 0.000 0.206 61 Q C 0.387 176.440 176.000 0.088 0.000 0.980 61 Q CA 1.293 57.199 55.803 0.171 0.000 0.869 61 Q CB -0.022 28.797 28.738 0.134 0.000 0.912 61 Q HN 0.654 nan 8.270 nan 0.000 0.436 62 D N -0.781 119.656 120.400 0.062 0.000 2.263 62 D HA -0.113 4.527 4.640 -0.000 0.000 0.208 62 D C 0.889 176.977 176.300 -0.353 0.000 0.971 62 D CA 0.824 54.724 54.000 -0.166 0.000 0.867 62 D CB -0.137 40.497 40.800 -0.276 0.000 0.929 62 D HN 0.280 nan 8.370 nan 0.000 0.492 63 F N 0.082 120.063 119.950 0.051 0.000 2.682 63 F HA 0.159 4.686 4.527 -0.000 0.000 0.308 63 F C 1.905 177.660 175.800 -0.074 0.000 1.093 63 F CA -0.373 57.636 58.000 0.016 0.000 1.244 63 F CB 0.215 39.245 39.000 0.050 0.000 1.052 63 F HN -0.132 nan 8.300 nan 0.000 0.573 64 K N 0.068 120.481 120.400 0.021 0.000 2.113 64 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 64 K C 0.733 177.223 176.600 -0.183 0.000 1.047 64 K CA 2.265 58.447 56.287 -0.174 0.000 0.928 64 K CB -0.317 32.126 32.500 -0.097 0.000 0.716 64 K HN 0.090 nan 8.250 nan 0.000 0.446 65 D N 0.120 120.464 120.400 -0.093 0.000 2.354 65 D HA -0.032 4.608 4.640 -0.000 0.000 0.209 65 D C 1.566 177.831 176.300 -0.058 0.000 1.015 65 D CA 0.713 54.667 54.000 -0.078 0.000 0.867 65 D CB 0.337 41.104 40.800 -0.055 0.000 0.933 65 D HN 0.205 nan 8.370 nan 0.000 0.520 66 K N 0.281 120.665 120.400 -0.027 0.000 2.242 66 K HA 0.097 4.417 4.320 -0.000 0.000 0.200 66 K C 0.092 176.688 176.600 -0.007 0.000 1.050 66 K CA 0.487 56.782 56.287 0.013 0.000 0.981 66 K CB 0.573 33.133 32.500 0.099 0.000 0.795 66 K HN -0.175 nan 8.250 nan 0.000 0.477 67 V N 0.682 120.577 119.914 -0.031 0.000 2.735 67 V HA 0.448 4.568 4.120 -0.000 0.000 0.310 67 V C -1.032 175.006 176.094 -0.092 0.000 1.061 67 V CA -0.851 61.424 62.300 -0.042 0.000 0.913 67 V CB 2.147 33.998 31.823 0.047 0.000 1.005 67 V HN 0.144 nan 8.190 nan 0.000 0.428 68 T N 5.354 119.891 114.554 -0.028 0.000 2.937 68 T HA 0.587 4.937 4.350 -0.000 0.000 0.297 68 T C -0.691 174.060 174.700 0.086 0.000 0.991 68 T CA -0.385 61.752 62.100 0.062 0.000 0.990 68 T CB 1.056 69.922 68.868 -0.004 0.000 0.991 68 T HN 0.361 nan 8.240 nan 0.000 0.440 69 L N 3.822 125.171 121.223 0.210 0.000 2.307 69 L HA 0.738 5.078 4.340 -0.000 0.000 0.282 69 L C 0.792 177.736 176.870 0.123 0.000 1.051 69 L CA -0.665 54.238 54.840 0.104 0.000 0.804 69 L CB 1.252 43.345 42.059 0.057 0.000 1.197 69 L HN 0.775 nan 8.230 nan 0.000 0.431 70 T N -0.266 114.382 114.554 0.157 0.000 2.865 70 T HA 0.782 5.132 4.350 -0.000 0.000 0.294 70 T C -0.526 174.333 174.700 0.265 0.000 1.119 70 T CA -0.791 61.413 62.100 0.173 0.000 1.007 70 T CB 2.090 71.039 68.868 0.135 0.000 1.225 70 T HN 0.454 nan 8.240 nan 0.000 0.515 71 V N -1.622 118.435 119.914 0.239 0.000 2.962 71 V HA 0.820 4.940 4.120 -0.000 0.000 0.313 71 V C -1.687 174.580 176.094 0.288 0.000 1.099 71 V CA -0.860 61.611 62.300 0.284 0.000 0.971 71 V CB 2.047 34.007 31.823 0.227 0.000 1.028 71 V HN 1.024 nan 8.190 nan 0.000 0.430 72 D N 2.021 122.598 120.400 0.295 0.000 2.461 72 D HA 0.407 5.047 4.640 -0.000 0.000 0.240 72 D C 0.698 177.081 176.300 0.138 0.000 1.094 72 D CA -0.390 53.733 54.000 0.206 0.000 0.868 72 D CB 1.961 42.908 40.800 0.245 0.000 1.062 72 D HN 0.673 nan 8.370 nan 0.000 0.530 73 K N 0.775 121.282 120.400 0.178 0.000 2.103 73 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 73 K C 1.909 178.518 176.600 0.015 0.000 1.048 73 K CA 1.538 57.940 56.287 0.193 0.000 0.930 73 K CB 0.114 32.710 32.500 0.159 0.000 0.716 73 K HN 0.411 nan 8.250 nan 0.000 0.444 74 S N 0.267 115.967 115.700 -0.001 0.000 2.423 74 S HA -0.099 4.371 4.470 -0.000 0.000 0.231 74 S C 1.766 176.310 174.600 -0.093 0.000 1.014 74 S CA 1.409 59.586 58.200 -0.037 0.000 0.965 74 S CB -0.118 63.074 63.200 -0.012 0.000 0.785 74 S HN 0.265 nan 8.310 nan 0.000 0.495 75 S N -0.444 115.181 115.700 -0.125 0.000 2.539 75 S HA 0.367 4.837 4.470 -0.000 0.000 0.221 75 S C 0.523 174.907 174.600 -0.360 0.000 0.987 75 S CA 0.208 58.303 58.200 -0.175 0.000 0.929 75 S CB -0.283 62.862 63.200 -0.092 0.000 0.832 75 S HN 0.440 nan 8.310 nan 0.000 0.492 76 S N 1.156 116.493 115.700 -0.605 0.000 3.614 76 S HA -0.126 4.344 4.470 -0.000 0.000 0.360 76 S C -0.049 173.833 174.600 -1.197 0.000 1.023 76 S CA 1.007 58.354 58.200 -1.422 0.000 1.114 76 S CB -2.116 60.460 63.200 -1.040 0.000 0.907 76 S HN 0.791 nan 8.310 nan 0.000 0.470 77 T N 1.255 115.432 114.554 -0.628 0.000 2.807 77 T HA 0.569 4.919 4.350 -0.000 0.000 0.279 77 T C 0.111 174.708 174.700 -0.173 0.000 0.993 77 T CA -0.551 61.311 62.100 -0.397 0.000 0.970 77 T CB 1.795 70.380 68.868 -0.471 0.000 0.950 77 T HN 0.078 nan 8.240 nan 0.000 0.441 78 V N 3.860 123.714 119.914 -0.100 0.000 2.435 78 V HA 0.505 4.625 4.120 -0.000 0.000 0.290 78 V C -1.126 174.992 176.094 0.040 0.000 1.030 78 V CA -0.820 61.548 62.300 0.112 0.000 0.881 78 V CB 0.785 32.756 31.823 0.246 0.000 0.983 78 V HN 0.791 nan 8.190 nan 0.000 0.445 79 Y N 3.966 124.437 120.300 0.284 0.000 2.468 79 Y HA 0.688 5.238 4.550 0.000 0.000 0.342 79 Y C -0.045 175.794 175.900 -0.102 0.000 1.021 79 Y CA -0.823 57.351 58.100 0.122 0.000 1.079 79 Y CB 2.028 40.503 38.460 0.025 0.000 1.226 79 Y HN 0.526 nan 8.280 nan 0.000 0.460 80 I N 2.660 123.041 120.570 -0.314 0.000 2.436 80 I HA 0.335 4.505 4.170 -0.000 0.000 0.289 80 I C -1.162 174.732 176.117 -0.373 0.000 1.010 80 I CA -0.545 60.382 61.300 -0.621 0.000 1.098 80 I CB 1.342 38.441 38.000 -1.503 0.000 1.266 80 I HN 0.606 nan 8.210 nan 0.000 0.434 81 Q N 7.592 127.245 119.800 -0.245 0.000 2.301 81 Q HA 0.724 5.064 4.340 -0.000 0.000 0.267 81 Q C -2.007 173.882 176.000 -0.185 0.000 1.035 81 Q CA -0.752 54.937 55.803 -0.190 0.000 0.856 81 Q CB 2.282 30.945 28.738 -0.125 0.000 1.337 81 Q HN 0.748 nan 8.270 nan 0.000 0.450 82 L N 1.539 122.761 121.223 -0.000 0.000 2.643 82 L HA 0.345 4.685 4.340 -0.000 0.000 0.257 82 L C -0.668 176.218 176.870 0.027 0.000 0.922 82 L CA -0.543 54.305 54.840 0.014 0.000 0.909 82 L CB 2.470 44.532 42.059 0.007 0.000 1.424 82 L HN 0.848 nan 8.230 nan 0.000 0.422 83 T N -3.028 111.551 114.554 0.041 0.000 2.926 83 T HA 0.344 4.694 4.350 -0.000 0.000 0.289 83 T C 1.002 175.740 174.700 0.065 0.000 1.054 83 T CA 0.017 62.144 62.100 0.046 0.000 1.015 83 T CB 1.718 70.609 68.868 0.038 0.000 1.167 83 T HN 0.605 nan 8.240 nan 0.000 0.526 84 S N -0.178 115.561 115.700 0.065 0.000 2.442 84 S HA -0.126 4.344 4.470 -0.000 0.000 0.236 84 S C 1.487 176.138 174.600 0.085 0.000 1.007 84 S CA 0.702 58.950 58.200 0.079 0.000 0.965 84 S CB -0.684 62.560 63.200 0.072 0.000 0.773 84 S HN 0.710 nan 8.310 nan 0.000 0.504 85 E N 1.563 121.808 120.200 0.075 0.000 2.267 85 E HA -0.120 4.230 4.350 -0.000 0.000 0.197 85 E C 0.980 177.651 176.600 0.119 0.000 0.998 85 E CA 0.963 57.412 56.400 0.081 0.000 0.830 85 E CB -0.289 29.447 29.700 0.060 0.000 0.751 85 E HN 0.669 nan 8.360 nan 0.000 0.491 86 D N 0.099 120.581 120.400 0.137 0.000 2.333 86 D HA 0.007 4.647 4.640 -0.000 0.000 0.208 86 D C 0.190 176.642 176.300 0.253 0.000 0.984 86 D CA 0.173 54.300 54.000 0.212 0.000 0.873 86 D CB 0.180 41.077 40.800 0.161 0.000 0.935 86 D HN -0.115 nan 8.370 nan 0.000 0.521 87 S N 0.725 116.528 115.700 0.171 0.000 2.515 87 S HA 0.420 4.890 4.470 -0.000 0.000 0.285 87 S C 0.299 174.976 174.600 0.129 0.000 1.265 87 S CA -0.183 58.112 58.200 0.158 0.000 1.079 87 S CB 0.902 64.174 63.200 0.121 0.000 0.877 87 S HN 0.360 nan 8.310 nan 0.000 0.493 88 A N 3.047 125.940 122.820 0.121 0.000 2.522 88 A HA 0.542 4.862 4.320 -0.000 0.000 0.291 88 A C -1.188 176.360 177.584 -0.059 0.000 1.039 88 A CA -0.800 51.212 52.037 -0.042 0.000 0.643 88 A CB 0.495 19.334 19.000 -0.268 0.000 1.310 88 A HN 0.522 nan 8.150 nan 0.000 0.436 89 V N 0.970 120.778 119.914 -0.176 0.000 2.498 89 V HA 0.387 4.507 4.120 -0.000 0.000 0.279 89 V C -0.999 174.849 176.094 -0.410 0.000 1.048 89 V CA 0.212 62.364 62.300 -0.246 0.000 0.967 89 V CB 0.407 32.026 31.823 -0.338 0.000 0.988 89 V HN 0.641 nan 8.190 nan 0.000 0.473 90 Y N 4.328 124.537 120.300 -0.152 0.000 2.334 90 Y HA 0.534 5.084 4.550 0.000 0.000 0.336 90 Y C -0.333 175.600 175.900 0.056 0.000 0.960 90 Y CA -0.511 57.615 58.100 0.044 0.000 1.164 90 Y CB 1.075 39.611 38.460 0.128 0.000 1.155 90 Y HN 0.530 nan 8.280 nan 0.000 0.478 91 Y N 2.187 122.703 120.300 0.359 0.000 2.342 91 Y HA 0.422 4.972 4.550 0.000 0.000 0.334 91 Y C 0.482 176.331 175.900 -0.086 0.000 1.067 91 Y CA -1.474 56.765 58.100 0.232 0.000 1.128 91 Y CB 0.914 39.629 38.460 0.426 0.000 1.200 91 Y HN 0.667 nan 8.280 nan 0.000 0.464 92 c N 0.812 119.213 118.600 -0.332 0.000 2.401 92 c HA 0.956 5.526 4.570 -0.000 0.000 0.365 92 c C 0.614 174.402 174.090 -0.502 0.000 1.250 92 c CA -0.619 55.205 56.329 -0.842 0.000 2.131 92 c CB 0.074 41.857 42.510 -1.210 0.000 2.445 92 c HN 1.064 nan 8.230 nan 0.000 0.550 93 G N 3.006 111.375 108.800 -0.720 0.000 2.739 93 G HA2 0.524 4.484 3.960 -0.000 0.000 0.291 93 G HA3 0.524 4.484 3.960 -0.000 0.000 0.291 93 G C -0.906 173.634 174.900 -0.599 0.000 1.478 93 G CA -0.731 43.829 45.100 -0.900 0.000 1.062 93 G HN 1.072 nan 8.290 nan 0.000 0.532 94 R N 2.196 122.476 120.500 -0.366 0.000 2.489 94 R HA 0.207 4.547 4.340 -0.000 0.000 0.287 94 R C -0.360 175.885 176.300 -0.091 0.000 1.053 94 R CA -0.628 55.352 56.100 -0.201 0.000 1.036 94 R CB 0.572 30.722 30.300 -0.249 0.000 0.966 94 R HN 0.379 nan 8.270 nan 0.000 0.432 95 L N 4.947 126.187 121.223 0.028 0.000 2.369 95 L HA 0.265 4.605 4.340 -0.000 0.000 0.279 95 L C 0.375 177.364 176.870 0.198 0.000 1.108 95 L CA 0.554 55.461 54.840 0.111 0.000 0.852 95 L CB 0.908 42.983 42.059 0.026 0.000 1.169 95 L HN 0.769 nan 8.230 nan 0.000 0.452 96 G N 3.663 112.561 108.800 0.163 0.000 2.606 96 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.252 96 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.252 96 G C 0.480 175.562 174.900 0.303 0.000 1.206 96 G CA -0.211 45.038 45.100 0.249 0.000 0.861 96 G HN 0.786 nan 8.290 nan 0.000 0.561 97 Y N -0.122 120.248 120.300 0.117 0.000 2.497 97 Y HA -0.130 4.420 4.550 -0.000 0.000 0.292 97 Y C 2.744 178.757 175.900 0.187 0.000 1.137 97 Y CA 0.563 58.723 58.100 0.099 0.000 1.285 97 Y CB 0.241 38.749 38.460 0.080 0.000 0.991 97 Y HN 0.331 nan 8.280 nan 0.000 0.556 98 V N -3.809 116.275 119.914 0.284 0.000 3.380 98 V HA -0.078 4.042 4.120 -0.000 0.000 0.268 98 V C -0.292 175.959 176.094 0.262 0.000 1.168 98 V CA 0.412 62.840 62.300 0.214 0.000 1.156 98 V CB -1.400 30.491 31.823 0.114 0.000 0.785 98 V HN 0.492 nan 8.190 nan 0.000 0.487 99 Y N -0.451 119.870 120.300 0.035 0.000 3.038 99 Y HA -0.126 4.424 4.550 -0.000 0.000 0.140 99 Y C -0.550 175.297 175.900 -0.090 0.000 2.014 99 Y CA -0.140 57.948 58.100 -0.019 0.000 1.080 99 Y CB -2.080 36.328 38.460 -0.087 0.000 1.603 99 Y HN 0.409 nan 8.280 nan 0.000 0.364 100 F N 0.874 120.804 119.950 -0.034 0.000 2.430 100 F HA 0.346 4.873 4.527 0.000 0.000 0.362 100 F C 0.721 176.471 175.800 -0.082 0.000 1.103 100 F CA -2.090 55.807 58.000 -0.172 0.000 1.045 100 F CB 0.776 39.508 39.000 -0.448 0.000 1.276 100 F HN 0.159 nan 8.300 nan 0.000 0.444 101 D N 0.372 120.796 120.400 0.040 0.000 2.305 101 D HA -0.027 4.613 4.640 -0.000 0.000 0.206 101 D C -0.227 175.925 176.300 -0.248 0.000 0.974 101 D CA 0.820 54.779 54.000 -0.068 0.000 0.871 101 D CB -0.065 40.692 40.800 -0.071 0.000 0.947 101 D HN 0.339 nan 8.370 nan 0.000 0.516 102 Y N -1.492 118.771 120.300 -0.060 0.000 2.477 102 Y HA 0.471 5.021 4.550 0.000 0.000 0.347 102 Y C -1.089 174.761 175.900 -0.084 0.000 0.981 102 Y CA -1.182 56.911 58.100 -0.012 0.000 1.033 102 Y CB 1.742 40.132 38.460 -0.118 0.000 1.245 102 Y HN -0.242 nan 8.280 nan 0.000 0.455 103 W N 0.818 122.170 121.300 0.086 0.000 2.915 103 W HA 0.659 5.319 4.660 0.000 0.000 0.337 103 W C 0.214 176.762 176.519 0.048 0.000 1.102 103 W CA -1.166 56.190 57.345 0.017 0.000 1.224 103 W CB 1.693 31.114 29.460 -0.064 0.000 1.416 103 W HN 0.713 nan 8.180 nan 0.000 0.503 104 G N 1.287 110.247 108.800 0.268 0.000 2.606 104 G HA2 0.085 4.045 3.960 -0.000 0.000 0.252 104 G HA3 0.085 4.045 3.960 -0.000 0.000 0.252 104 G C 0.508 175.617 174.900 0.348 0.000 1.206 104 G CA -0.310 44.925 45.100 0.226 0.000 0.861 104 G HN 0.496 nan 8.290 nan 0.000 0.561 105 Q N -0.130 119.816 119.800 0.242 0.000 2.364 105 Q HA 0.105 4.445 4.340 -0.000 0.000 0.207 105 Q C 1.385 177.549 176.000 0.275 0.000 0.970 105 Q CA 1.038 56.990 55.803 0.248 0.000 0.888 105 Q CB -0.173 28.641 28.738 0.127 0.000 0.951 105 Q HN 1.210 nan 8.270 nan 0.000 0.469 106 G N 0.532 109.440 108.800 0.180 0.000 2.785 106 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.686 106 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.686 106 G C -0.650 174.222 174.900 -0.048 0.000 1.155 106 G CA -0.346 44.674 45.100 -0.134 0.000 0.760 106 G HN 0.050 nan 8.290 nan 0.000 0.624 107 T N 2.432 116.993 114.554 0.012 0.000 2.744 107 T HA 0.574 4.924 4.350 -0.000 0.000 0.291 107 T C 0.720 175.440 174.700 0.033 0.000 0.957 107 T CA 0.117 62.244 62.100 0.045 0.000 1.002 107 T CB 1.111 70.041 68.868 0.105 0.000 0.919 107 T HN 0.748 nan 8.240 nan 0.000 0.468 108 T N 4.709 119.258 114.554 -0.009 0.000 2.738 108 T HA 0.241 4.591 4.350 -0.000 0.000 0.294 108 T C 0.040 174.754 174.700 0.025 0.000 0.914 108 T CA -0.517 61.581 62.100 -0.004 0.000 1.052 108 T CB -0.094 68.743 68.868 -0.053 0.000 0.897 108 T HN 0.288 nan 8.240 nan 0.000 0.522 109 L N 5.006 126.293 121.223 0.108 0.000 2.260 109 L HA 0.409 4.749 4.340 -0.000 0.000 0.289 109 L C 0.004 176.918 176.870 0.073 0.000 1.057 109 L CA 0.262 55.155 54.840 0.088 0.000 0.811 109 L CB 0.678 42.819 42.059 0.137 0.000 1.184 109 L HN 0.489 nan 8.230 nan 0.000 0.429 110 T N 5.014 119.582 114.554 0.024 0.000 2.772 110 T HA 0.413 4.763 4.350 -0.000 0.000 0.288 110 T C -0.401 174.344 174.700 0.075 0.000 0.994 110 T CA -0.384 61.738 62.100 0.036 0.000 0.951 110 T CB 1.064 69.894 68.868 -0.063 0.000 0.933 110 T HN 0.315 nan 8.240 nan 0.000 0.447 111 V N 3.809 123.784 119.914 0.101 0.000 2.353 111 V HA 0.657 4.777 4.120 -0.000 0.000 0.264 111 V C 0.283 176.456 176.094 0.131 0.000 1.049 111 V CA -0.190 62.169 62.300 0.098 0.000 0.896 111 V CB 0.651 32.522 31.823 0.081 0.000 1.025 111 V HN 0.922 nan 8.190 nan 0.000 0.475 112 S N 2.892 118.680 115.700 0.146 0.000 2.543 112 S HA 0.340 4.810 4.470 -0.000 0.000 0.274 112 S C 0.650 175.330 174.600 0.134 0.000 1.149 112 S CA 0.084 58.392 58.200 0.179 0.000 0.866 112 S CB 2.097 65.514 63.200 0.362 0.000 1.111 112 S HN 0.849 nan 8.310 nan 0.000 0.457 113 S N 2.220 117.967 115.700 0.078 0.000 2.575 113 S HA 0.458 4.928 4.470 -0.000 0.000 0.215 113 S C 0.888 175.506 174.600 0.029 0.000 0.966 113 S CA 0.226 58.455 58.200 0.047 0.000 0.911 113 S CB -0.185 63.028 63.200 0.021 0.000 0.780 113 S HN 1.140 nan 8.310 nan 0.000 0.514 114 A N 2.468 125.290 122.820 0.004 0.000 2.386 114 A HA 0.472 4.792 4.320 -0.000 0.000 0.248 114 A C 0.424 178.055 177.584 0.078 0.000 1.082 114 A CA -0.681 51.303 52.037 -0.089 0.000 0.789 114 A CB 0.183 18.898 19.000 -0.475 0.000 1.025 114 A HN 0.677 nan 8.150 nan 0.000 0.490 115 K N 0.532 120.968 120.400 0.060 0.000 2.098 115 K HA 0.476 4.796 4.320 -0.000 0.000 0.257 115 K C -0.498 176.271 176.600 0.282 0.000 0.999 115 K CA -0.389 55.984 56.287 0.144 0.000 0.924 115 K CB 0.494 33.043 32.500 0.081 0.000 1.028 115 K HN 0.420 nan 8.250 nan 0.000 0.466 116 T N 2.101 116.810 114.554 0.258 0.000 2.902 116 T HA 0.073 4.423 4.350 -0.000 0.000 0.301 116 T C -0.529 174.328 174.700 0.263 0.000 1.012 116 T CA 0.074 62.348 62.100 0.289 0.000 1.151 116 T CB 0.262 69.242 68.868 0.187 0.000 0.946 116 T HN 0.590 nan 8.240 nan 0.000 0.542 117 T N 2.767 117.515 114.554 0.324 0.000 2.890 117 T HA 0.587 4.937 4.350 -0.000 0.000 0.295 117 T C 0.155 174.953 174.700 0.164 0.000 0.993 117 T CA -0.729 61.498 62.100 0.212 0.000 0.979 117 T CB 1.320 70.295 68.868 0.177 0.000 0.967 117 T HN 0.763 nan 8.240 nan 0.000 0.441 118 A N 5.437 128.326 122.820 0.115 0.000 2.462 118 A HA 0.593 4.913 4.320 -0.000 0.000 0.243 118 A C -2.030 175.510 177.584 -0.073 0.000 1.076 118 A CA -1.111 50.941 52.037 0.025 0.000 0.773 118 A CB -0.286 18.753 19.000 0.065 0.000 1.010 118 A HN 0.529 nan 8.150 nan 0.000 0.493 119 P HA 0.178 nan 4.420 nan 0.000 0.274 119 P C -0.452 176.765 177.300 -0.139 0.000 1.231 119 P CA -0.205 62.827 63.100 -0.113 0.000 0.790 119 P CB 0.787 32.351 31.700 -0.226 0.000 0.951 120 S N 0.583 116.179 115.700 -0.173 0.000 2.489 120 S HA 0.295 4.765 4.470 -0.000 0.000 0.277 120 S C 0.054 174.296 174.600 -0.597 0.000 1.230 120 S CA -0.508 57.456 58.200 -0.392 0.000 1.053 120 S CB 0.289 63.232 63.200 -0.428 0.000 0.955 120 S HN 0.187 nan 8.310 nan 0.000 0.488 121 V N 5.070 124.642 119.914 -0.571 0.000 2.357 121 V HA 0.395 4.515 4.120 -0.000 0.000 0.284 121 V C -1.328 174.540 176.094 -0.376 0.000 1.018 121 V CA -0.664 61.392 62.300 -0.408 0.000 0.841 121 V CB 0.423 32.109 31.823 -0.227 0.000 0.991 121 V HN 0.758 nan 8.190 nan 0.000 0.437 122 Y N 6.187 126.491 120.300 0.006 0.000 2.341 122 Y HA 0.541 5.091 4.550 -0.000 0.000 0.338 122 Y C -2.208 173.710 175.900 0.031 0.000 0.965 122 Y CA -3.473 54.640 58.100 0.022 0.000 1.108 122 Y CB 1.765 40.243 38.460 0.030 0.000 1.180 122 Y HN 0.426 nan 8.280 nan 0.000 0.458 123 P HA 0.208 nan 4.420 nan 0.000 0.276 123 P C -0.911 176.478 177.300 0.148 0.000 1.235 123 P CA -0.052 63.142 63.100 0.157 0.000 0.772 123 P CB 1.152 32.940 31.700 0.147 0.000 0.871 124 L N 2.635 123.940 121.223 0.137 0.000 2.301 124 L HA 0.599 4.939 4.340 -0.000 0.000 0.278 124 L C 0.632 177.522 176.870 0.032 0.000 1.022 124 L CA -0.800 54.094 54.840 0.090 0.000 0.854 124 L CB 1.233 43.349 42.059 0.094 0.000 1.226 124 L HN 0.337 nan 8.230 nan 0.000 0.429 125 A N 4.748 127.590 122.820 0.037 0.000 2.295 125 A HA 0.864 5.184 4.320 -0.000 0.000 0.318 125 A C -2.376 175.219 177.584 0.019 0.000 1.134 125 A CA -1.480 50.565 52.037 0.014 0.000 0.827 125 A CB 0.367 19.459 19.000 0.154 0.000 1.136 125 A HN 0.410 nan 8.150 nan 0.000 0.493 126 P HA 0.237 nan 4.420 nan 0.000 0.270 126 P C -0.265 177.077 177.300 0.069 0.000 1.223 126 P CA -0.342 62.781 63.100 0.039 0.000 0.785 126 P CB 0.259 31.999 31.700 0.067 0.000 0.923 127 V N 0.893 120.836 119.914 0.048 0.000 3.032 127 V HA -0.087 4.033 4.120 -0.000 0.000 0.307 127 V C 0.448 176.576 176.094 0.058 0.000 1.097 127 V CA -0.006 62.321 62.300 0.045 0.000 1.191 127 V CB -0.413 31.427 31.823 0.029 0.000 0.964 127 V HN 0.687 nan 8.190 nan 0.000 0.494 128 C N 4.066 123.396 119.300 0.050 0.000 2.648 128 C HA 0.637 5.097 4.460 -0.000 0.000 0.415 128 C C 1.009 176.022 174.990 0.039 0.000 1.366 128 C CA 0.420 59.466 59.018 0.048 0.000 1.756 128 C CB -1.458 26.304 27.740 0.038 0.000 2.549 128 C HN 1.496 nan 8.230 nan 0.000 0.597 133 G N 1.113 109.931 108.800 0.031 0.000 2.702 133 G HA2 0.603 4.563 3.960 -0.000 0.000 0.254 133 G HA3 0.603 4.563 3.960 -0.000 0.000 0.254 133 G C 1.163 176.079 174.900 0.027 0.000 1.380 133 G CA -0.184 44.930 45.100 0.024 0.000 1.042 133 G HN 1.218 nan 8.290 nan 0.000 0.557 134 S N -1.351 114.362 115.700 0.021 0.000 2.428 134 S HA 0.077 4.547 4.470 -0.000 0.000 0.230 134 S C 1.219 175.833 174.600 0.023 0.000 1.014 134 S CA 1.016 59.228 58.200 0.020 0.000 0.957 134 S CB -0.410 62.799 63.200 0.014 0.000 0.784 134 S HN 1.138 nan 8.310 nan 0.000 0.499 135 S N -0.090 115.623 115.700 0.021 0.000 2.634 135 S HA 0.793 5.263 4.470 -0.000 0.000 0.296 135 S C -0.957 173.655 174.600 0.021 0.000 1.104 135 S CA -0.818 57.392 58.200 0.017 0.000 0.920 135 S CB 1.993 65.194 63.200 0.001 0.000 1.111 135 S HN 0.196 nan 8.310 nan 0.000 0.493 136 V N 1.454 121.373 119.914 0.009 0.000 2.588 136 V HA 0.547 4.667 4.120 -0.000 0.000 0.304 136 V C -0.353 175.685 176.094 -0.094 0.000 1.042 136 V CA -0.581 61.714 62.300 -0.008 0.000 0.877 136 V CB 1.881 33.744 31.823 0.067 0.000 0.996 136 V HN 1.038 nan 8.190 nan 0.000 0.425 137 T N 6.458 120.951 114.554 -0.103 0.000 2.767 137 T HA 0.695 5.045 4.350 -0.000 0.000 0.284 137 T C -0.288 174.283 174.700 -0.215 0.000 0.973 137 T CA -0.189 61.827 62.100 -0.140 0.000 0.996 137 T CB 0.599 69.433 68.868 -0.057 0.000 0.927 137 T HN 0.368 nan 8.240 nan 0.000 0.456 138 L N 2.024 123.053 121.223 -0.323 0.000 2.322 138 L HA 0.911 5.251 4.340 -0.000 0.000 0.269 138 L C 0.714 177.497 176.870 -0.146 0.000 1.012 138 L CA -1.017 53.619 54.840 -0.341 0.000 0.815 138 L CB 1.868 43.571 42.059 -0.594 0.000 1.295 138 L HN 0.738 nan 8.230 nan 0.000 0.438 139 G N -0.668 108.165 108.800 0.055 0.000 2.680 139 G HA2 0.572 4.532 3.960 -0.000 0.000 0.290 139 G HA3 0.572 4.532 3.960 -0.000 0.000 0.290 139 G C -2.098 173.043 174.900 0.403 0.000 1.355 139 G CA -0.396 44.861 45.100 0.262 0.000 0.903 139 G HN 0.633 nan 8.290 nan 0.000 0.474 140 c N 1.089 119.909 118.600 0.367 0.000 2.516 140 c HA 0.677 5.247 4.570 -0.000 0.000 0.338 140 c C -0.975 173.196 174.090 0.136 0.000 1.132 140 c CA -0.763 55.664 56.329 0.163 0.000 1.310 140 c CB 0.159 42.594 42.510 -0.125 0.000 1.898 140 c HN 0.779 nan 8.230 nan 0.000 0.452 141 L N 7.063 128.365 121.223 0.133 0.000 2.272 141 L HA 0.744 5.084 4.340 -0.000 0.000 0.289 141 L C -0.647 176.264 176.870 0.069 0.000 1.032 141 L CA 0.130 55.060 54.840 0.150 0.000 0.810 141 L CB 1.567 43.767 42.059 0.235 0.000 1.205 141 L HN 0.515 nan 8.230 nan 0.000 0.422 142 V N 5.787 125.744 119.914 0.072 0.000 2.284 142 V HA 0.439 4.559 4.120 -0.000 0.000 0.274 142 V C -0.114 176.074 176.094 0.157 0.000 1.023 142 V CA -0.675 61.640 62.300 0.025 0.000 0.808 142 V CB 0.854 32.660 31.823 -0.029 0.000 1.035 142 V HN 0.757 nan 8.190 nan 0.000 0.445 143 K N 3.089 123.541 120.400 0.087 0.000 2.270 143 K HA 0.649 4.969 4.320 -0.000 0.000 0.255 143 K C 0.660 177.339 176.600 0.131 0.000 0.936 143 K CA 0.169 56.540 56.287 0.140 0.000 0.809 143 K CB 1.629 34.236 32.500 0.177 0.000 1.131 143 K HN 0.887 nan 8.250 nan 0.000 0.427 144 G N 3.554 112.423 108.800 0.114 0.000 2.289 144 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.280 144 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.280 144 G C -0.778 174.185 174.900 0.104 0.000 1.089 144 G CA 0.762 45.900 45.100 0.064 0.000 0.939 144 G HN 0.662 nan 8.290 nan 0.000 0.499 145 Y N -1.864 118.460 120.300 0.041 0.000 2.528 145 Y HA 0.888 5.438 4.550 -0.000 0.000 0.335 145 Y C -0.441 175.621 175.900 0.271 0.000 1.093 145 Y CA -2.864 55.225 58.100 -0.019 0.000 1.134 145 Y CB 1.587 39.838 38.460 -0.348 0.000 1.253 145 Y HN 0.429 nan 8.280 nan 0.000 0.478 146 F N 3.396 123.487 119.950 0.236 0.000 2.654 146 F HA 0.566 5.093 4.527 -0.000 0.000 0.314 146 F C -2.923 173.134 175.800 0.428 0.000 1.116 146 F CA -2.174 56.016 58.000 0.316 0.000 1.017 146 F CB 2.250 41.350 39.000 0.166 0.000 1.285 146 F HN 0.450 nan 8.300 nan 0.000 0.448 147 P HA 0.212 nan 4.420 nan 0.000 0.302 147 P C -0.932 176.318 177.300 -0.084 0.000 1.307 147 P CA -0.228 62.409 63.100 -0.772 0.000 0.754 147 P CB 0.943 32.182 31.700 -0.768 0.000 1.298 148 E N 0.225 120.244 120.200 -0.303 0.000 2.408 148 E HA 0.139 4.489 4.350 -0.000 0.000 0.259 148 E C -1.778 174.762 176.600 -0.100 0.000 1.110 148 E CA -1.054 55.231 56.400 -0.191 0.000 0.929 148 E CB -0.419 29.048 29.700 -0.388 0.000 0.971 148 E HN 0.443 nan 8.360 nan 0.000 0.438 149 P HA 0.210 nan 4.420 nan 0.000 0.289 149 P C -0.851 176.450 177.300 0.001 0.000 1.300 149 P CA -0.526 62.562 63.100 -0.020 0.000 0.828 149 P CB 1.057 32.728 31.700 -0.049 0.000 1.235 150 V N -3.939 115.916 119.914 -0.099 0.000 2.919 150 V HA 0.768 4.888 4.120 -0.000 0.000 0.316 150 V C -0.515 175.505 176.094 -0.124 0.000 1.077 150 V CA -0.511 61.672 62.300 -0.196 0.000 0.977 150 V CB 1.392 32.921 31.823 -0.490 0.000 1.039 150 V HN 0.474 nan 8.190 nan 0.000 0.441 151 T N 4.756 119.240 114.554 -0.117 0.000 2.786 151 T HA 0.614 4.964 4.350 -0.000 0.000 0.283 151 T C -0.643 173.982 174.700 -0.126 0.000 0.992 151 T CA -0.131 61.913 62.100 -0.094 0.000 0.954 151 T CB 1.100 69.927 68.868 -0.069 0.000 0.934 151 T HN 0.841 nan 8.240 nan 0.000 0.440 152 L N 4.322 125.467 121.223 -0.129 0.000 2.322 152 L HA 0.776 5.116 4.340 -0.000 0.000 0.281 152 L C 0.039 176.800 176.870 -0.182 0.000 1.014 152 L CA -0.268 54.455 54.840 -0.196 0.000 0.815 152 L CB 1.427 43.362 42.059 -0.207 0.000 1.247 152 L HN 0.809 nan 8.230 nan 0.000 0.421 153 T N -0.624 113.784 114.554 -0.243 0.000 2.916 153 T HA 0.566 4.916 4.350 -0.000 0.000 0.292 153 T C -1.261 173.257 174.700 -0.303 0.000 1.064 153 T CA -0.648 61.356 62.100 -0.160 0.000 1.011 153 T CB 1.198 70.030 68.868 -0.060 0.000 1.152 153 T HN 0.517 nan 8.240 nan 0.000 0.510 154 W N 0.846 122.133 121.300 -0.023 0.000 2.529 154 W HA 0.551 5.211 4.660 0.000 0.000 0.321 154 W C 0.085 176.599 176.519 -0.008 0.000 1.047 154 W CA -0.415 56.919 57.345 -0.018 0.000 1.216 154 W CB 0.883 30.326 29.460 -0.028 0.000 1.357 154 W HN 0.775 nan 8.180 nan 0.000 0.489 155 N N 2.041 120.878 118.700 0.227 0.000 2.705 155 N HA -0.242 4.498 4.740 -0.000 0.000 0.255 155 N C 0.251 175.811 175.510 0.084 0.000 1.008 155 N CA 1.631 54.765 53.050 0.141 0.000 0.742 155 N CB -1.535 37.039 38.487 0.145 0.000 0.906 155 N HN 0.554 nan 8.380 nan 0.000 0.541 156 S N -2.751 112.979 115.700 0.049 0.000 3.521 156 S HA -0.186 4.284 4.470 -0.000 0.000 0.328 156 S C 1.371 175.987 174.600 0.027 0.000 1.165 156 S CA 1.932 60.145 58.200 0.021 0.000 0.941 156 S CB -1.468 61.742 63.200 0.017 0.000 0.951 156 S HN 1.584 nan 8.310 nan 0.000 0.539 157 G N -0.553 108.276 108.800 0.049 0.000 2.195 157 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.224 157 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.224 157 G C 0.912 175.844 174.900 0.054 0.000 0.990 157 G CA 0.856 45.986 45.100 0.048 0.000 0.639 157 G HN 1.584 nan 8.290 nan 0.000 0.514 158 S N -0.822 114.913 115.700 0.058 0.000 2.428 158 S HA 0.333 4.803 4.470 -0.000 0.000 0.230 158 S C 1.102 175.732 174.600 0.049 0.000 1.014 158 S CA 1.222 59.451 58.200 0.047 0.000 0.957 158 S CB 0.199 63.425 63.200 0.044 0.000 0.784 158 S HN 1.186 nan 8.310 nan 0.000 0.499 159 L N 2.982 124.252 121.223 0.079 0.000 2.314 159 L HA 0.535 4.875 4.340 -0.000 0.000 0.275 159 L C 0.767 177.674 176.870 0.062 0.000 1.068 159 L CA 0.012 54.888 54.840 0.059 0.000 0.894 159 L CB 0.776 42.880 42.059 0.076 0.000 1.275 159 L HN 0.326 nan 8.230 nan 0.000 0.432 160 S N 0.397 116.106 115.700 0.015 0.000 2.539 160 S HA 0.184 4.654 4.470 -0.000 0.000 0.226 160 S C 0.690 175.260 174.600 -0.051 0.000 1.054 160 S CA 0.262 58.465 58.200 0.005 0.000 0.910 160 S CB -0.155 63.050 63.200 0.008 0.000 0.818 160 S HN 0.623 nan 8.310 nan 0.000 0.490 161 S N 0.629 116.288 115.700 -0.069 0.000 2.610 161 S HA 0.621 5.091 4.470 -0.000 0.000 0.273 161 S C 1.155 175.662 174.600 -0.155 0.000 1.274 161 S CA 0.087 58.227 58.200 -0.100 0.000 1.023 161 S CB 0.560 63.718 63.200 -0.070 0.000 0.962 161 S HN 1.575 nan 8.310 nan 0.000 0.523 162 G N 0.128 108.813 108.800 -0.190 0.000 2.179 162 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.257 162 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.257 162 G C -0.109 174.565 174.900 -0.376 0.000 1.010 162 G CA 0.137 45.089 45.100 -0.246 0.000 0.736 162 G HN 1.137 nan 8.290 nan 0.000 0.513 163 V N 2.197 121.867 119.914 -0.407 0.000 2.394 163 V HA 0.537 4.657 4.120 -0.000 0.000 0.282 163 V C -0.040 175.742 176.094 -0.520 0.000 1.031 163 V CA -0.941 61.146 62.300 -0.355 0.000 0.881 163 V CB 1.519 33.263 31.823 -0.131 0.000 0.982 163 V HN 0.361 nan 8.190 nan 0.000 0.451 164 H N 2.382 121.388 119.070 -0.106 0.000 2.539 164 H HA 0.441 4.997 4.556 -0.000 0.000 0.332 164 H C -0.475 174.617 175.328 -0.392 0.000 1.031 164 H CA -0.445 55.419 56.048 -0.306 0.000 1.206 164 H CB 1.961 31.483 29.762 -0.400 0.000 1.446 164 H HN 0.510 nan 8.280 nan 0.000 0.496 165 T N 5.086 119.471 114.554 -0.281 0.000 2.788 165 T HA 0.293 4.643 4.350 -0.000 0.000 0.296 165 T C 0.119 174.647 174.700 -0.286 0.000 1.009 165 T CA -0.565 61.439 62.100 -0.160 0.000 0.949 165 T CB -0.052 68.811 68.868 -0.008 0.000 0.946 165 T HN 0.196 nan 8.240 nan 0.000 0.453 166 F N 3.953 123.975 119.950 0.121 0.000 2.410 166 F HA 0.386 4.913 4.527 -0.000 0.000 0.348 166 F C -1.742 174.115 175.800 0.095 0.000 1.106 166 F CA -2.575 55.484 58.000 0.098 0.000 1.163 166 F CB 0.077 39.132 39.000 0.090 0.000 1.129 166 F HN 0.319 nan 8.300 nan 0.000 0.516 167 P HA 0.075 nan 4.420 nan 0.000 0.267 167 P C -0.685 176.734 177.300 0.199 0.000 1.200 167 P CA -0.248 62.950 63.100 0.162 0.000 0.772 167 P CB 0.451 32.229 31.700 0.130 0.000 0.855 168 A N 2.740 125.675 122.820 0.192 0.000 2.498 168 A HA 0.283 4.603 4.320 -0.000 0.000 0.239 168 A C -0.090 177.649 177.584 0.257 0.000 1.068 168 A CA 0.097 52.282 52.037 0.248 0.000 0.766 168 A CB -0.163 18.974 19.000 0.228 0.000 1.003 168 A HN 0.380 nan 8.150 nan 0.000 0.497 169 V N 3.480 123.534 119.914 0.234 0.000 2.495 169 V HA 0.326 4.446 4.120 -0.000 0.000 0.298 169 V C -0.257 175.875 176.094 0.063 0.000 1.031 169 V CA -0.565 61.825 62.300 0.151 0.000 0.871 169 V CB 1.439 33.313 31.823 0.085 0.000 0.988 169 V HN 0.815 nan 8.190 nan 0.000 0.432 170 L N 4.803 125.989 121.223 -0.062 0.000 2.278 170 L HA 0.604 4.944 4.340 -0.000 0.000 0.287 170 L C -0.283 176.457 176.870 -0.216 0.000 1.072 170 L CA 0.388 54.993 54.840 -0.391 0.000 0.819 170 L CB 1.025 42.794 42.059 -0.483 0.000 1.176 170 L HN 0.808 nan 8.230 nan 0.000 0.435 171 Q N 3.382 123.050 119.800 -0.221 0.000 2.294 171 Q HA 0.452 4.792 4.340 -0.000 0.000 0.264 171 Q C -0.276 175.638 176.000 -0.143 0.000 0.992 171 Q CA -0.117 55.606 55.803 -0.133 0.000 0.747 171 Q CB 1.532 30.223 28.738 -0.078 0.000 1.262 171 Q HN 0.663 nan 8.270 nan 0.000 0.452 172 S N 4.699 120.323 115.700 -0.127 0.000 3.628 172 S HA -0.182 4.288 4.470 -0.000 0.000 0.373 172 S C -0.014 174.485 174.600 -0.168 0.000 0.968 172 S CA 1.032 59.160 58.200 -0.121 0.000 1.215 172 S CB -1.235 61.913 63.200 -0.087 0.000 0.912 172 S HN 0.964 nan 8.310 nan 0.000 0.495 173 D N -1.561 118.706 120.400 -0.222 0.000 2.946 173 D HA -0.200 4.440 4.640 -0.000 0.000 0.202 173 D C -0.162 175.930 176.300 -0.345 0.000 1.068 173 D CA 1.714 55.523 54.000 -0.320 0.000 1.011 173 D CB -0.814 39.786 40.800 -0.334 0.000 1.105 173 D HN 0.636 nan 8.370 nan 0.000 0.425 174 L N 0.067 121.126 121.223 -0.273 0.000 2.354 174 L HA 0.477 4.817 4.340 -0.000 0.000 0.269 174 L C -0.168 176.482 176.870 -0.367 0.000 1.005 174 L CA -0.974 53.742 54.840 -0.206 0.000 0.819 174 L CB 1.509 43.507 42.059 -0.102 0.000 1.311 174 L HN -0.204 nan 8.230 nan 0.000 0.423 175 Y N 0.018 120.128 120.300 -0.316 0.000 2.352 175 Y HA 0.509 5.059 4.550 -0.000 0.000 0.326 175 Y C 0.282 175.921 175.900 -0.434 0.000 1.166 175 Y CA -0.346 57.447 58.100 -0.511 0.000 1.182 175 Y CB 2.024 39.873 38.460 -1.018 0.000 1.216 175 Y HN 0.379 nan 8.280 nan 0.000 0.474 176 T N 4.525 119.097 114.554 0.029 0.000 2.881 176 T HA 0.579 4.929 4.350 -0.000 0.000 0.290 176 T C -1.382 173.467 174.700 0.249 0.000 1.000 176 T CA -0.645 61.553 62.100 0.163 0.000 0.978 176 T CB 1.154 70.083 68.868 0.102 0.000 0.997 176 T HN 0.535 nan 8.240 nan 0.000 0.443 177 L N 2.567 123.980 121.223 0.317 0.000 2.350 177 L HA 0.913 5.253 4.340 -0.000 0.000 0.260 177 L C -0.676 176.327 176.870 0.223 0.000 1.015 177 L CA -0.384 54.621 54.840 0.276 0.000 0.821 177 L CB 2.049 44.283 42.059 0.293 0.000 1.370 177 L HN 0.823 nan 8.230 nan 0.000 0.416 178 S N 1.041 116.900 115.700 0.264 0.000 2.651 178 S HA 0.813 5.283 4.470 -0.000 0.000 0.279 178 S C -1.014 173.840 174.600 0.423 0.000 1.148 178 S CA -0.679 57.690 58.200 0.282 0.000 0.837 178 S CB 1.729 65.057 63.200 0.214 0.000 1.138 178 S HN 0.716 nan 8.310 nan 0.000 0.478 179 S N 0.502 116.449 115.700 0.411 0.000 2.540 179 S HA 0.773 5.243 4.470 -0.000 0.000 0.275 179 S C -0.881 174.060 174.600 0.568 0.000 1.123 179 S CA -0.362 58.130 58.200 0.485 0.000 0.907 179 S CB 1.397 64.845 63.200 0.414 0.000 1.081 179 S HN 1.464 nan 8.310 nan 0.000 0.476 180 S N 2.374 118.363 115.700 0.481 0.000 2.578 180 S HA 0.857 5.327 4.470 -0.000 0.000 0.301 180 S C -0.861 173.689 174.600 -0.082 0.000 1.091 180 S CA -0.710 57.640 58.200 0.250 0.000 1.032 180 S CB 1.588 64.964 63.200 0.294 0.000 1.064 180 S HN 1.027 nan 8.310 nan 0.000 0.508 181 V N 1.769 121.419 119.914 -0.440 0.000 2.638 181 V HA 0.694 4.814 4.120 -0.000 0.000 0.306 181 V C -1.032 174.807 176.094 -0.425 0.000 1.052 181 V CA -0.151 61.752 62.300 -0.661 0.000 0.885 181 V CB 2.193 33.187 31.823 -1.383 0.000 0.999 181 V HN 1.133 nan 8.190 nan 0.000 0.424 182 T N 6.447 120.826 114.554 -0.291 0.000 2.770 182 T HA 0.665 5.015 4.350 -0.000 0.000 0.283 182 T C -0.411 174.191 174.700 -0.164 0.000 0.988 182 T CA -0.265 61.726 62.100 -0.182 0.000 0.957 182 T CB 1.245 70.058 68.868 -0.091 0.000 0.930 182 T HN 1.059 nan 8.240 nan 0.000 0.443 183 V N 0.734 120.571 119.914 -0.129 0.000 3.126 183 V HA 0.865 4.985 4.120 -0.000 0.000 0.314 183 V C 0.331 176.417 176.094 -0.014 0.000 1.138 183 V CA -1.279 60.980 62.300 -0.068 0.000 1.034 183 V CB 1.394 33.186 31.823 -0.051 0.000 1.075 183 V HN 0.876 nan 8.190 nan 0.000 0.442 184 T N -0.562 113.997 114.554 0.009 0.000 2.926 184 T HA 0.185 4.535 4.350 -0.000 0.000 0.307 184 T C 1.154 175.891 174.700 0.062 0.000 1.059 184 T CA 0.518 62.634 62.100 0.027 0.000 1.122 184 T CB 0.893 69.773 68.868 0.020 0.000 0.972 184 T HN 0.828 nan 8.240 nan 0.000 0.545 185 S N 1.364 117.101 115.700 0.062 0.000 2.419 185 S HA -0.140 4.330 4.470 -0.000 0.000 0.235 185 S C 2.342 176.982 174.600 0.068 0.000 1.019 185 S CA 1.354 59.604 58.200 0.083 0.000 0.982 185 S CB -0.639 62.597 63.200 0.061 0.000 0.789 185 S HN 0.968 nan 8.310 nan 0.000 0.490 186 S N 0.518 116.245 115.700 0.045 0.000 2.453 186 S HA -0.059 4.411 4.470 -0.000 0.000 0.231 186 S C 1.724 176.345 174.600 0.035 0.000 1.005 186 S CA 1.266 59.483 58.200 0.028 0.000 0.949 186 S CB -0.668 62.543 63.200 0.018 0.000 0.774 186 S HN 0.456 nan 8.310 nan 0.000 0.510 187 T N -0.263 114.330 114.554 0.065 0.000 2.851 187 T HA 0.089 4.439 4.350 -0.000 0.000 0.262 187 T C -0.021 174.767 174.700 0.147 0.000 1.043 187 T CA 0.686 62.839 62.100 0.087 0.000 1.140 187 T CB -0.169 68.747 68.868 0.080 0.000 0.872 187 T HN 0.657 nan 8.240 nan 0.000 0.446 188 W N 2.901 124.192 121.300 -0.014 0.000 2.702 188 W HA 0.448 5.108 4.660 -0.000 0.000 0.331 188 W C -2.325 174.193 176.519 -0.002 0.000 1.049 188 W CA -2.287 55.054 57.345 -0.007 0.000 1.230 188 W CB 1.659 31.109 29.460 -0.017 0.000 1.408 188 W HN -0.147 nan 8.180 nan 0.000 0.492 189 P HA -0.028 nan 4.420 nan 0.000 0.257 189 P C 1.265 178.251 177.300 -0.524 0.000 1.281 189 P CA 0.880 63.174 63.100 -1.342 0.000 0.826 189 P CB 0.196 30.970 31.700 -1.545 0.000 1.237 190 S N -0.551 114.995 115.700 -0.258 0.000 2.359 190 S HA -0.174 4.296 4.470 -0.000 0.000 0.224 190 S C 1.047 175.604 174.600 -0.071 0.000 1.035 190 S CA 0.812 58.934 58.200 -0.129 0.000 1.018 190 S CB -0.935 62.223 63.200 -0.070 0.000 0.876 190 S HN 0.258 nan 8.310 nan 0.000 0.448 191 Q N 1.174 120.964 119.800 -0.017 0.000 2.245 191 Q HA 0.538 4.878 4.340 -0.000 0.000 0.256 191 Q C -0.670 175.397 176.000 0.111 0.000 0.942 191 Q CA -0.443 55.386 55.803 0.044 0.000 0.896 191 Q CB 1.728 30.506 28.738 0.067 0.000 1.272 191 Q HN 0.367 nan 8.270 nan 0.000 0.442 192 S N 2.281 118.051 115.700 0.116 0.000 2.531 192 S HA 0.297 4.767 4.470 -0.000 0.000 0.279 192 S C -0.433 174.317 174.600 0.249 0.000 1.305 192 S CA -0.298 58.009 58.200 0.178 0.000 1.058 192 S CB 0.071 63.343 63.200 0.120 0.000 0.899 192 S HN 0.430 nan 8.310 nan 0.000 0.493 193 I N 4.499 125.283 120.570 0.357 0.000 2.418 193 I HA 0.309 4.479 4.170 -0.000 0.000 0.287 193 I C -0.343 175.966 176.117 0.321 0.000 1.008 193 I CA -0.329 61.151 61.300 0.300 0.000 1.104 193 I CB 2.226 40.322 38.000 0.159 0.000 1.264 193 I HN 0.501 nan 8.210 nan 0.000 0.438 194 T N 4.581 119.320 114.554 0.307 0.000 2.848 194 T HA 0.201 4.551 4.350 -0.000 0.000 0.285 194 T C -0.771 174.011 174.700 0.135 0.000 0.995 194 T CA -0.367 61.857 62.100 0.206 0.000 0.970 194 T CB 1.537 70.475 68.868 0.118 0.000 0.976 194 T HN 0.619 nan 8.240 nan 0.000 0.441 195 c N 5.524 124.058 118.600 -0.111 0.000 2.415 195 c HA 0.500 5.070 4.570 -0.000 0.000 0.369 195 c C -0.261 173.624 174.090 -0.341 0.000 1.279 195 c CA -0.746 55.227 56.329 -0.593 0.000 1.886 195 c CB -1.222 40.856 42.510 -0.720 0.000 2.468 195 c HN 0.800 nan 8.230 nan 0.000 0.553 196 N N 5.177 123.666 118.700 -0.353 0.000 2.372 196 N HA 0.508 5.248 4.740 -0.000 0.000 0.285 196 N C -1.391 173.980 175.510 -0.232 0.000 1.008 196 N CA -0.372 52.548 53.050 -0.216 0.000 0.880 196 N CB 1.979 40.385 38.487 -0.135 0.000 1.239 196 N HN 0.458 nan 8.380 nan 0.000 0.484 197 V N 0.892 120.693 119.914 -0.188 0.000 2.483 197 V HA 0.633 4.753 4.120 -0.000 0.000 0.297 197 V C -0.277 175.737 176.094 -0.134 0.000 1.027 197 V CA -0.871 61.318 62.300 -0.186 0.000 0.855 197 V CB 1.401 33.095 31.823 -0.214 0.000 0.995 197 V HN 0.813 nan 8.190 nan 0.000 0.424 198 A N 3.255 126.005 122.820 -0.118 0.000 2.288 198 A HA 0.655 4.975 4.320 -0.000 0.000 0.320 198 A C -0.474 177.076 177.584 -0.056 0.000 1.217 198 A CA -0.455 51.536 52.037 -0.077 0.000 0.840 198 A CB 0.489 19.447 19.000 -0.069 0.000 1.179 198 A HN 0.976 nan 8.150 nan 0.000 0.504 199 H N 5.741 124.721 119.070 -0.149 0.000 2.697 199 H HA 0.260 4.816 4.556 -0.000 0.000 0.270 199 H C -1.980 173.296 175.328 -0.086 0.000 1.188 199 H CA -2.002 53.955 56.048 -0.152 0.000 1.322 199 H CB 1.526 31.194 29.762 -0.157 0.000 1.405 199 H HN 0.471 nan 8.280 nan 0.000 0.502 200 P HA -0.155 nan 4.420 nan 0.000 0.218 200 P C 1.351 178.489 177.300 -0.271 0.000 1.148 200 P CA 1.283 64.258 63.100 -0.208 0.000 0.822 200 P CB 0.214 31.826 31.700 -0.147 0.000 0.784 201 A N 0.704 123.232 122.820 -0.488 0.000 1.972 201 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 201 A C 2.203 179.661 177.584 -0.211 0.000 1.169 201 A CA 2.217 54.038 52.037 -0.360 0.000 0.635 201 A CB -1.266 17.494 19.000 -0.400 0.000 0.810 201 A HN 0.417 nan 8.150 nan 0.000 0.446 202 S N -2.059 113.520 115.700 -0.201 0.000 2.540 202 S HA 0.253 4.723 4.470 -0.000 0.000 0.218 202 S C 0.582 175.189 174.600 0.010 0.000 0.977 202 S CA 0.696 58.916 58.200 0.034 0.000 0.918 202 S CB -0.272 63.078 63.200 0.251 0.000 0.806 202 S HN 0.796 nan 8.310 nan 0.000 0.496 203 S N 1.559 117.231 115.700 -0.046 0.000 3.581 203 S HA -0.148 4.322 4.470 -0.000 0.000 0.354 203 S C 0.375 174.970 174.600 -0.008 0.000 1.059 203 S CA 1.022 59.203 58.200 -0.031 0.000 1.060 203 S CB -2.729 60.458 63.200 -0.022 0.000 0.908 203 S HN 1.093 nan 8.310 nan 0.000 0.475 204 T N -1.158 113.403 114.554 0.011 0.000 2.824 204 T HA 0.694 5.044 4.350 -0.000 0.000 0.280 204 T C -0.640 174.054 174.700 -0.010 0.000 0.995 204 T CA -0.826 61.282 62.100 0.012 0.000 1.009 204 T CB 1.868 70.757 68.868 0.034 0.000 0.955 204 T HN 0.244 nan 8.240 nan 0.000 0.452 205 K N 1.913 122.299 120.400 -0.024 0.000 2.579 205 K HA 0.601 4.921 4.320 -0.000 0.000 0.250 205 K C -1.542 175.032 176.600 -0.044 0.000 0.952 205 K CA -0.833 55.430 56.287 -0.040 0.000 0.857 205 K CB 2.399 34.877 32.500 -0.036 0.000 1.123 205 K HN 0.545 nan 8.250 nan 0.000 0.433 206 V N 2.614 122.489 119.914 -0.065 0.000 2.604 206 V HA 0.454 4.574 4.120 -0.000 0.000 0.305 206 V C -1.544 174.503 176.094 -0.079 0.000 1.043 206 V CA -0.533 61.727 62.300 -0.066 0.000 0.888 206 V CB 1.903 33.682 31.823 -0.075 0.000 0.995 206 V HN 0.639 nan 8.190 nan 0.000 0.429 207 D N 5.254 125.621 120.400 -0.056 0.000 2.278 207 D HA 0.556 5.196 4.640 -0.000 0.000 0.245 207 D C -0.711 175.570 176.300 -0.032 0.000 1.052 207 D CA -0.290 53.679 54.000 -0.051 0.000 0.834 207 D CB 1.643 42.429 40.800 -0.023 0.000 1.194 207 D HN 0.377 nan 8.370 nan 0.000 0.481 208 K N 1.868 122.245 120.400 -0.037 0.000 2.535 208 K HA 0.234 4.554 4.320 -0.000 0.000 0.253 208 K C -0.271 176.362 176.600 0.055 0.000 0.953 208 K CA -0.622 55.670 56.287 0.008 0.000 0.863 208 K CB 2.353 34.852 32.500 -0.001 0.000 1.111 208 K HN 0.276 nan 8.250 nan 0.000 0.431 209 K N 3.934 124.390 120.400 0.093 0.000 2.368 209 K HA 0.152 4.472 4.320 -0.000 0.000 0.282 209 K C 0.081 176.800 176.600 0.198 0.000 1.035 209 K CA -0.440 55.939 56.287 0.154 0.000 0.973 209 K CB 0.513 33.096 32.500 0.138 0.000 0.957 209 K HN 0.400 nan 8.250 nan 0.000 0.474 210 I N 4.928 125.661 120.570 0.272 0.000 2.363 210 I HA 0.116 4.286 4.170 -0.000 0.000 0.292 210 I C 0.388 176.801 176.117 0.493 0.000 1.075 210 I CA 0.177 61.654 61.300 0.295 0.000 1.333 210 I CB 0.395 38.475 38.000 0.134 0.000 1.415 210 I HN 0.545 nan 8.210 nan 0.000 0.502 211 E N 7.487 127.914 120.200 0.378 0.000 2.191 211 E HA 0.454 4.804 4.350 -0.000 0.000 0.274 211 E C -2.253 174.570 176.600 0.371 0.000 0.948 211 E CA -1.796 54.802 56.400 0.330 0.000 0.802 211 E CB 1.522 31.325 29.700 0.172 0.000 1.137 211 E HN 0.293 nan 8.360 nan 0.000 0.397 212 P HA 0.018 nan 4.420 nan 0.000 0.265 212 P C 0.132 177.525 177.300 0.156 0.000 1.187 212 P CA 0.295 63.536 63.100 0.236 0.000 0.766 212 P CB 0.638 32.343 31.700 0.009 0.000 0.820 213 R N 0.000 120.590 120.500 0.150 0.000 2.786 213 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 213 R CA 0.000 56.158 56.100 0.097 0.000 0.921 213 R CB 0.000 30.351 30.300 0.086 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535