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 3f03_1_K DATA FIRST_RESID 3 DATA SEQUENCE EKLFTPLKVG AVTAPNRVFM APLTRLRSIE PGDIPTPLMG EYYRQRASAG DATA SEQUENCE LIISEATQIS AQAKGYAGAP GLHSPEQIAA WKKITAGVHA EDGRIAVQLW DATA SEQUENCE HTGRISHSSI QPGGQAPVSA SALNANTRTS LRDENGNAIR VDTTTPRALE DATA SEQUENCE LDEIPGIVND FRQAVANARE AGFDLVELHS AHGYLLHQFL SPSSNQRTDQ DATA SEQUENCE YGGSVENRAR LVLEVVDAVC NEWSADRIGI RVSPIGTFQN VDNGPNEEAD DATA SEQUENCE ALYLIEELAK RGIAYLHMSE TDLAGGKPYS EAFRQKVRER FHGVIIGAGA DATA SEQUENCE YTAEKAEDLI GKGLIDAVAF GRDYIANPDL VARLQKKAEL NPQRPESFYG DATA SEQUENCE GGAEGYTDYP SL 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.624 176.600 0.039 0.000 1.382 3 E CA 0.000 56.443 56.400 0.072 0.000 0.976 3 E CB 0.000 29.811 29.700 0.185 0.000 0.812 4 K N 1.069 121.447 120.400 -0.036 0.000 2.412 4 K HA 0.268 4.584 4.320 -0.007 0.000 0.202 4 K C 1.615 178.106 176.600 -0.183 0.000 1.102 4 K CA -0.095 56.150 56.287 -0.070 0.000 1.027 4 K CB 0.256 32.717 32.500 -0.065 0.000 0.931 4 K HN 0.451 nan 8.250 nan 0.000 0.557 5 L N -0.111 120.889 121.223 -0.371 0.000 2.191 5 L HA 0.036 4.372 4.340 -0.007 0.000 0.212 5 L C 0.816 177.206 176.870 -0.798 0.000 1.103 5 L CA 1.504 55.937 54.840 -0.679 0.000 0.769 5 L CB -0.225 41.197 42.059 -1.063 0.000 0.908 5 L HN 0.268 nan 8.230 nan 0.000 0.438 6 F N -1.117 118.842 119.950 0.015 0.000 2.750 6 F HA 0.143 4.666 4.527 -0.007 0.000 0.297 6 F C 1.072 176.883 175.800 0.018 0.000 1.138 6 F CA -0.618 57.395 58.000 0.022 0.000 1.346 6 F CB -0.523 38.488 39.000 0.018 0.000 0.965 6 F HN -0.114 nan 8.300 nan 0.000 0.514 7 T N -2.186 112.395 114.554 0.045 0.000 2.918 7 T HA 0.611 4.957 4.350 -0.007 0.000 0.286 7 T C -2.877 171.840 174.700 0.027 0.000 1.026 7 T CA -2.790 59.335 62.100 0.042 0.000 1.031 7 T CB 2.497 71.374 68.868 0.016 0.000 1.046 7 T HN -0.277 nan 8.240 nan 0.000 0.479 8 P HA 0.485 nan 4.420 nan 0.000 0.272 8 P C -1.146 176.167 177.300 0.022 0.000 1.240 8 P CA -0.646 62.476 63.100 0.037 0.000 0.791 8 P CB 0.374 32.094 31.700 0.032 0.000 0.978 9 L N -0.019 121.227 121.223 0.037 0.000 2.505 9 L HA 0.395 4.731 4.340 -0.007 0.000 0.266 9 L C -0.682 176.213 176.870 0.042 0.000 0.954 9 L CA -0.753 54.106 54.840 0.032 0.000 0.852 9 L CB 2.118 44.200 42.059 0.038 0.000 1.282 9 L HN 0.014 nan 8.230 nan 0.000 0.403 10 K N 3.932 124.347 120.400 0.024 0.000 2.349 10 K HA 0.594 4.910 4.320 -0.007 0.000 0.288 10 K C -1.104 175.516 176.600 0.034 0.000 1.058 10 K CA -0.247 56.051 56.287 0.018 0.000 0.953 10 K CB 0.575 33.077 32.500 0.003 0.000 0.997 10 K HN 0.482 nan 8.250 nan 0.000 0.477 11 V N 5.485 125.421 119.914 0.037 0.000 2.266 11 V HA 0.479 4.595 4.120 -0.007 0.000 0.271 11 V C 1.296 177.410 176.094 0.034 0.000 1.032 11 V CA 0.029 62.369 62.300 0.067 0.000 0.806 11 V CB -0.061 31.806 31.823 0.074 0.000 1.052 11 V HN 1.268 nan 8.190 nan 0.000 0.449 12 G N 4.669 113.479 108.800 0.018 0.000 2.651 12 G HA2 -0.261 3.695 3.960 -0.007 0.000 0.315 12 G HA3 -0.261 3.695 3.960 -0.007 0.000 0.315 12 G C 1.174 176.038 174.900 -0.060 0.000 1.258 12 G CA 0.695 45.770 45.100 -0.041 0.000 1.002 12 G HN 1.371 nan 8.290 nan 0.000 0.551 13 A N -0.759 121.999 122.820 -0.102 0.000 2.168 13 A HA 0.499 4.815 4.320 -0.007 0.000 0.215 13 A C 1.178 178.725 177.584 -0.062 0.000 1.152 13 A CA 2.025 54.006 52.037 -0.093 0.000 0.716 13 A CB -0.149 18.766 19.000 -0.142 0.000 0.794 13 A HN 1.396 nan 8.150 nan 0.000 0.465 14 V N -0.047 119.835 119.914 -0.054 0.000 2.630 14 V HA 0.396 4.512 4.120 -0.007 0.000 0.305 14 V C -0.054 176.025 176.094 -0.024 0.000 1.046 14 V CA -0.438 61.837 62.300 -0.040 0.000 0.934 14 V CB 1.776 33.569 31.823 -0.050 0.000 1.003 14 V HN 0.196 nan 8.190 nan 0.000 0.451 15 T N 3.756 118.299 114.554 -0.018 0.000 2.772 15 T HA 0.606 4.952 4.350 -0.007 0.000 0.288 15 T C 0.069 174.770 174.700 0.002 0.000 0.994 15 T CA -0.194 61.905 62.100 -0.002 0.000 0.951 15 T CB 1.206 70.074 68.868 0.000 0.000 0.933 15 T HN 0.919 nan 8.240 nan 0.000 0.447 16 A N 5.426 128.258 122.820 0.021 0.000 2.363 16 A HA 0.559 4.875 4.320 -0.007 0.000 0.270 16 A C -1.238 176.388 177.584 0.069 0.000 1.121 16 A CA -1.495 50.566 52.037 0.040 0.000 0.800 16 A CB 0.389 19.455 19.000 0.110 0.000 1.052 16 A HN 0.517 nan 8.150 nan 0.000 0.493 17 P HA -0.001 nan 4.420 nan 0.000 0.241 17 P C -0.367 176.996 177.300 0.105 0.000 1.191 17 P CA 0.811 63.957 63.100 0.076 0.000 0.771 17 P CB -0.118 31.624 31.700 0.069 0.000 0.929 18 N N -1.769 117.011 118.700 0.133 0.000 3.020 18 N HA 0.274 5.010 4.740 -0.007 0.000 0.248 18 N C -0.269 175.315 175.510 0.124 0.000 1.480 18 N CA -0.966 52.156 53.050 0.120 0.000 0.874 18 N CB 0.497 39.101 38.487 0.195 0.000 1.433 18 N HN -0.407 nan 8.380 nan 0.000 0.530 19 R N -0.502 119.966 120.500 -0.053 0.000 2.507 19 R HA 0.366 4.702 4.340 -0.007 0.000 0.298 19 R C -0.650 175.441 176.300 -0.348 0.000 0.999 19 R CA -0.210 55.723 56.100 -0.278 0.000 1.082 19 R CB 0.412 30.508 30.300 -0.341 0.000 1.246 19 R HN 0.333 nan 8.270 nan 0.000 0.553 20 V N 2.840 122.770 119.914 0.027 0.000 2.288 20 V HA 0.274 4.390 4.120 -0.007 0.000 0.266 20 V C -0.513 175.876 176.094 0.492 0.000 1.048 20 V CA -0.368 62.059 62.300 0.211 0.000 0.842 20 V CB 0.225 32.220 31.823 0.287 0.000 1.064 20 V HN 0.045 nan 8.190 nan 0.000 0.472 21 F N 3.532 123.514 119.950 0.053 0.000 2.432 21 F HA 0.560 5.083 4.527 -0.007 0.000 0.329 21 F C 0.367 176.184 175.800 0.028 0.000 1.076 21 F CA -2.046 55.924 58.000 -0.049 0.000 1.018 21 F CB 1.728 40.581 39.000 -0.245 0.000 1.201 21 F HN 0.350 nan 8.300 nan 0.000 0.489 22 M N 2.744 122.282 119.600 -0.103 0.000 2.084 22 M HA 0.578 5.054 4.480 -0.007 0.000 0.351 22 M C -0.313 175.952 176.300 -0.059 0.000 1.240 22 M CA -0.393 54.711 55.300 -0.328 0.000 1.083 22 M CB 0.519 32.596 32.600 -0.873 0.000 1.593 22 M HN 0.677 nan 8.290 nan 0.000 0.463 23 A N 7.448 130.315 122.820 0.078 0.000 2.406 23 A HA 0.529 4.844 4.320 -0.007 0.000 0.243 23 A C -2.475 175.151 177.584 0.069 0.000 1.082 23 A CA -1.190 50.915 52.037 0.114 0.000 0.786 23 A CB -0.585 18.501 19.000 0.144 0.000 1.029 23 A HN 0.652 nan 8.150 nan 0.000 0.495 24 P HA 0.297 nan 4.420 nan 0.000 0.271 24 P C -1.189 176.122 177.300 0.018 0.000 1.220 24 P CA 0.471 63.567 63.100 -0.006 0.000 0.768 24 P CB 0.386 32.011 31.700 -0.124 0.000 0.848 25 L N 3.013 124.267 121.223 0.053 0.000 2.457 25 L HA 0.255 4.591 4.340 -0.007 0.000 0.266 25 L C 0.432 177.330 176.870 0.048 0.000 0.979 25 L CA -0.424 54.444 54.840 0.047 0.000 0.857 25 L CB 1.675 43.767 42.059 0.054 0.000 1.213 25 L HN 0.191 nan 8.230 nan 0.000 0.418 26 T N 3.091 117.660 114.554 0.025 0.000 2.867 26 T HA 0.129 4.475 4.350 -0.007 0.000 0.297 26 T C 1.009 175.765 174.700 0.093 0.000 0.989 26 T CA -0.021 62.111 62.100 0.054 0.000 1.159 26 T CB 0.497 69.399 68.868 0.057 0.000 0.928 26 T HN 0.448 nan 8.240 nan 0.000 0.538 27 R N 2.042 122.577 120.500 0.058 0.000 2.517 27 R HA 0.247 4.583 4.340 -0.007 0.000 0.265 27 R C 0.647 176.943 176.300 -0.007 0.000 0.921 27 R CA -0.191 55.888 56.100 -0.035 0.000 1.054 27 R CB -0.225 29.954 30.300 -0.202 0.000 1.340 27 R HN 0.704 nan 8.270 nan 0.000 0.551 28 L N 1.586 122.846 121.223 0.061 0.000 3.597 28 L HA -0.268 4.068 4.340 -0.007 0.000 0.440 28 L C 0.304 177.163 176.870 -0.019 0.000 1.277 28 L CA 0.564 55.456 54.840 0.086 0.000 0.852 28 L CB -1.174 40.999 42.059 0.191 0.000 1.708 28 L HN 0.146 nan 8.230 nan 0.000 0.885 29 R N -1.331 119.103 120.500 -0.111 0.000 2.596 29 R HA 0.261 4.596 4.340 -0.007 0.000 0.369 29 R C 0.655 176.889 176.300 -0.110 0.000 1.042 29 R CA -0.158 55.835 56.100 -0.178 0.000 1.120 29 R CB 0.898 30.942 30.300 -0.427 0.000 1.353 29 R HN 0.245 nan 8.270 nan 0.000 0.564 30 S N 0.810 116.479 115.700 -0.051 0.000 2.614 30 S HA 0.281 4.747 4.470 -0.007 0.000 0.265 30 S C 0.507 175.088 174.600 -0.032 0.000 1.303 30 S CA -0.389 57.784 58.200 -0.045 0.000 1.000 30 S CB 1.057 64.250 63.200 -0.011 0.000 0.935 30 S HN 0.126 nan 8.310 nan 0.000 0.551 31 I N 1.833 122.379 120.570 -0.040 0.000 2.529 31 I HA 0.154 4.320 4.170 -0.007 0.000 0.284 31 I C 0.497 176.610 176.117 -0.007 0.000 1.082 31 I CA 0.304 61.588 61.300 -0.026 0.000 1.406 31 I CB 0.512 38.491 38.000 -0.035 0.000 1.405 31 I HN 0.580 nan 8.210 nan 0.000 0.548 32 E N 6.735 126.936 120.200 0.002 0.000 2.212 32 E HA 0.437 4.783 4.350 -0.007 0.000 0.268 32 E C -2.165 174.439 176.600 0.007 0.000 0.902 32 E CA -1.763 54.644 56.400 0.012 0.000 0.779 32 E CB 1.283 30.996 29.700 0.021 0.000 1.172 32 E HN 0.432 nan 8.360 nan 0.000 0.409 33 P HA 0.224 nan 4.420 nan 0.000 0.274 33 P C 0.470 177.779 177.300 0.015 0.000 1.237 33 P CA -0.101 63.010 63.100 0.017 0.000 0.793 33 P CB 0.852 32.562 31.700 0.017 0.000 0.977 34 G N 0.302 109.119 108.800 0.028 0.000 2.218 34 G HA2 -0.197 3.759 3.960 -0.007 0.000 0.216 34 G HA3 -0.197 3.759 3.960 -0.007 0.000 0.216 34 G C -0.042 174.866 174.900 0.014 0.000 0.994 34 G CA 0.098 45.211 45.100 0.021 0.000 0.637 34 G HN 0.606 nan 8.290 nan 0.000 0.505 35 D N -0.122 120.295 120.400 0.028 0.000 2.697 35 D HA -0.174 4.462 4.640 -0.007 0.000 0.238 35 D C 0.556 176.849 176.300 -0.012 0.000 1.152 35 D CA 1.609 55.634 54.000 0.041 0.000 0.666 35 D CB -1.585 39.279 40.800 0.107 0.000 1.037 35 D HN 0.788 nan 8.370 nan 0.000 0.423 36 I N -0.121 120.418 120.570 -0.052 0.000 2.336 36 I HA 0.268 4.434 4.170 -0.007 0.000 0.292 36 I C -1.944 174.060 176.117 -0.188 0.000 0.991 36 I CA -2.058 59.171 61.300 -0.118 0.000 1.227 36 I CB 1.228 39.172 38.000 -0.093 0.000 1.366 36 I HN -0.303 nan 8.210 nan 0.000 0.466 37 P HA 0.100 nan 4.420 nan 0.000 0.271 37 P C -0.356 176.778 177.300 -0.277 0.000 1.233 37 P CA -0.115 62.703 63.100 -0.470 0.000 0.789 37 P CB 0.542 31.581 31.700 -1.101 0.000 0.951 38 T N -2.867 111.576 114.554 -0.184 0.000 2.916 38 T HA 0.483 4.829 4.350 -0.007 0.000 0.292 38 T C -2.280 172.398 174.700 -0.037 0.000 1.064 38 T CA -2.283 59.764 62.100 -0.088 0.000 1.011 38 T CB 1.275 70.113 68.868 -0.051 0.000 1.152 38 T HN 0.026 nan 8.240 nan 0.000 0.510 39 P HA -0.022 nan 4.420 nan 0.000 0.219 39 P C 1.604 178.937 177.300 0.055 0.000 1.146 39 P CA 0.265 63.376 63.100 0.018 0.000 0.808 39 P CB 0.005 31.712 31.700 0.010 0.000 0.779 40 L N -1.297 119.967 121.223 0.068 0.000 2.017 40 L HA -0.133 4.203 4.340 -0.007 0.000 0.208 40 L C 2.275 179.268 176.870 0.205 0.000 1.073 40 L CA 1.963 56.880 54.840 0.129 0.000 0.745 40 L CB -1.062 41.078 42.059 0.135 0.000 0.894 40 L HN -0.114 nan 8.230 nan 0.000 0.432 41 M N -0.956 118.769 119.600 0.209 0.000 2.108 41 M HA -0.135 4.341 4.480 -0.007 0.000 0.261 41 M C 2.182 178.648 176.300 0.277 0.000 1.066 41 M CA 1.745 57.199 55.300 0.257 0.000 1.107 41 M CB -1.142 31.570 32.600 0.185 0.000 1.356 41 M HN 0.457 nan 8.290 nan 0.000 0.406 42 G N -0.083 108.842 108.800 0.208 0.000 2.440 42 G HA2 -0.267 3.689 3.960 -0.007 0.000 0.218 42 G HA3 -0.267 3.689 3.960 -0.007 0.000 0.218 42 G C 1.377 176.370 174.900 0.155 0.000 1.154 42 G CA 1.182 46.404 45.100 0.204 0.000 0.767 42 G HN 0.549 nan 8.290 nan 0.000 0.552 43 E N -0.613 119.647 120.200 0.100 0.000 2.051 43 E HA -0.215 4.131 4.350 -0.007 0.000 0.192 43 E C 2.083 178.695 176.600 0.021 0.000 0.991 43 E CA 1.073 57.506 56.400 0.055 0.000 0.799 43 E CB -0.321 29.406 29.700 0.045 0.000 0.748 43 E HN 0.540 nan 8.360 nan 0.000 0.449 44 Y N 0.150 120.314 120.300 -0.226 0.000 2.114 44 Y HA -0.328 4.218 4.550 -0.007 0.000 0.282 44 Y C 1.838 177.561 175.900 -0.295 0.000 1.165 44 Y CA 2.148 59.976 58.100 -0.454 0.000 1.148 44 Y CB -0.591 37.262 38.460 -1.010 0.000 0.972 44 Y HN 0.126 nan 8.280 nan 0.000 0.504 45 Y N 0.185 120.442 120.300 -0.072 0.000 2.200 45 Y HA -0.161 4.385 4.550 -0.007 0.000 0.290 45 Y C 2.855 178.665 175.900 -0.151 0.000 1.137 45 Y CA 1.789 59.787 58.100 -0.169 0.000 1.163 45 Y CB -0.819 37.654 38.460 0.021 0.000 0.988 45 Y HN 0.085 nan 8.280 nan 0.000 0.518 46 R N 0.474 121.012 120.500 0.064 0.000 2.105 46 R HA -0.218 4.118 4.340 -0.007 0.000 0.239 46 R C 2.010 178.298 176.300 -0.019 0.000 1.135 46 R CA 1.764 57.874 56.100 0.016 0.000 0.967 46 R CB -0.209 30.106 30.300 0.024 0.000 0.861 46 R HN 0.439 nan 8.270 nan 0.000 0.442 47 Q N -0.499 119.270 119.800 -0.051 0.000 2.291 47 Q HA -0.142 4.194 4.340 -0.007 0.000 0.206 47 Q C 1.317 177.286 176.000 -0.051 0.000 0.976 47 Q CA 1.308 57.080 55.803 -0.052 0.000 0.875 47 Q CB 0.139 28.836 28.738 -0.069 0.000 0.927 47 Q HN 0.283 nan 8.270 nan 0.000 0.450 48 R N -0.820 119.622 120.500 -0.097 0.000 2.468 48 R HA 0.240 4.576 4.340 -0.007 0.000 0.280 48 R C 1.451 177.723 176.300 -0.045 0.000 0.963 48 R CA 0.222 56.282 56.100 -0.068 0.000 1.083 48 R CB 0.457 30.613 30.300 -0.239 0.000 1.200 48 R HN 0.079 nan 8.270 nan 0.000 0.541 49 A N 0.924 123.729 122.820 -0.026 0.000 2.125 49 A HA -0.147 4.169 4.320 -0.007 0.000 0.219 49 A C 2.010 179.600 177.584 0.010 0.000 1.156 49 A CA 1.626 53.653 52.037 -0.018 0.000 0.671 49 A CB -0.296 18.700 19.000 -0.006 0.000 0.794 49 A HN 0.362 nan 8.150 nan 0.000 0.459 50 S N -0.060 115.665 115.700 0.043 0.000 2.515 50 S HA 0.355 4.821 4.470 -0.007 0.000 0.231 50 S C 1.073 175.742 174.600 0.114 0.000 0.987 50 S CA 0.356 58.601 58.200 0.074 0.000 0.936 50 S CB -0.814 62.434 63.200 0.080 0.000 0.766 50 S HN 0.986 nan 8.310 nan 0.000 0.528 51 A N 1.248 124.135 122.820 0.112 0.000 2.561 51 A HA 0.488 4.804 4.320 -0.007 0.000 0.234 51 A C 1.648 179.271 177.584 0.065 0.000 1.055 51 A CA 0.214 52.328 52.037 0.129 0.000 0.756 51 A CB -0.550 18.376 19.000 -0.124 0.000 0.986 51 A HN 0.476 nan 8.150 nan 0.000 0.505 52 G N 0.476 109.374 108.800 0.164 0.000 2.469 52 G HA2 0.131 4.087 3.960 -0.007 0.000 0.220 52 G HA3 0.131 4.087 3.960 -0.007 0.000 0.220 52 G C 0.339 175.089 174.900 -0.250 0.000 1.136 52 G CA 1.656 46.826 45.100 0.117 0.000 0.759 52 G HN 1.158 nan 8.290 nan 0.000 0.562 53 L N -0.567 120.323 121.223 -0.555 0.000 2.526 53 L HA 0.551 4.887 4.340 -0.007 0.000 0.263 53 L C -1.193 175.385 176.870 -0.487 0.000 0.943 53 L CA -0.859 53.549 54.840 -0.720 0.000 0.859 53 L CB 1.916 43.145 42.059 -1.384 0.000 1.313 53 L HN 0.011 nan 8.230 nan 0.000 0.406 54 I N 5.570 125.949 120.570 -0.318 0.000 2.365 54 I HA 0.387 4.553 4.170 -0.007 0.000 0.291 54 I C -0.402 175.594 176.117 -0.202 0.000 1.004 54 I CA -0.256 60.893 61.300 -0.251 0.000 1.311 54 I CB 1.171 39.068 38.000 -0.171 0.000 1.401 54 I HN 0.482 nan 8.210 nan 0.000 0.491 55 I N 5.805 126.285 120.570 -0.150 0.000 2.339 55 I HA 0.182 4.348 4.170 -0.007 0.000 0.290 55 I C 0.682 176.769 176.117 -0.050 0.000 0.994 55 I CA -0.348 60.893 61.300 -0.098 0.000 1.191 55 I CB 1.551 39.529 38.000 -0.037 0.000 1.343 55 I HN 0.636 nan 8.210 nan 0.000 0.458 56 S N 5.202 120.835 115.700 -0.112 0.000 2.596 56 S HA 0.099 4.565 4.470 -0.007 0.000 0.260 56 S C 0.263 174.885 174.600 0.037 0.000 1.336 56 S CA -0.750 57.439 58.200 -0.019 0.000 0.993 56 S CB 0.527 63.592 63.200 -0.225 0.000 0.923 56 S HN 0.701 nan 8.310 nan 0.000 0.567 57 E N 0.810 121.140 120.200 0.217 0.000 2.508 57 E HA 0.194 4.540 4.350 -0.007 0.000 0.266 57 E C 0.257 176.740 176.600 -0.195 0.000 1.010 57 E CA -0.152 56.278 56.400 0.051 0.000 0.955 57 E CB 0.116 29.924 29.700 0.180 0.000 0.946 57 E HN 0.841 nan 8.360 nan 0.000 0.454 58 A N 3.413 125.925 122.820 -0.513 0.000 2.540 58 A HA 0.190 4.506 4.320 -0.007 0.000 0.239 58 A C -0.130 176.956 177.584 -0.830 0.000 1.061 58 A CA 0.240 51.655 52.037 -1.037 0.000 0.758 58 A CB 0.205 17.867 19.000 -2.229 0.000 0.991 58 A HN 0.612 nan 8.150 nan 0.000 0.502 59 T N 3.038 117.262 114.554 -0.551 0.000 2.881 59 T HA 0.415 4.761 4.350 -0.007 0.000 0.290 59 T C -0.476 174.367 174.700 0.239 0.000 1.000 59 T CA -0.368 61.722 62.100 -0.016 0.000 0.978 59 T CB 1.344 70.189 68.868 -0.038 0.000 0.997 59 T HN 0.705 nan 8.240 nan 0.000 0.443 60 Q N 1.865 121.931 119.800 0.443 0.000 2.337 60 Q HA 0.233 4.569 4.340 -0.007 0.000 0.270 60 Q C 1.579 177.719 176.000 0.234 0.000 1.002 60 Q CA -0.048 55.981 55.803 0.376 0.000 0.888 60 Q CB 0.389 29.309 28.738 0.304 0.000 1.222 60 Q HN 0.779 nan 8.270 nan 0.000 0.400 61 I N -1.508 119.094 120.570 0.054 0.000 2.928 61 I HA 0.077 4.243 4.170 -0.007 0.000 0.266 61 I C 0.233 176.327 176.117 -0.037 0.000 1.234 61 I CA 0.208 61.473 61.300 -0.059 0.000 1.483 61 I CB 0.132 37.912 38.000 -0.366 0.000 1.097 61 I HN 0.446 nan 8.210 nan 0.000 0.455 62 S N -0.756 114.854 115.700 -0.150 0.000 2.611 62 S HA 0.687 5.153 4.470 -0.007 0.000 0.268 62 S C 0.403 174.568 174.600 -0.724 0.000 1.156 62 S CA -0.360 57.548 58.200 -0.486 0.000 0.817 62 S CB 1.346 64.375 63.200 -0.285 0.000 1.122 62 S HN 0.119 nan 8.310 nan 0.000 0.466 63 A N 0.691 122.994 122.820 -0.863 0.000 1.902 63 A HA -0.076 4.240 4.320 -0.007 0.000 0.217 63 A C 2.081 179.511 177.584 -0.257 0.000 1.181 63 A CA 1.856 53.642 52.037 -0.418 0.000 0.623 63 A CB -1.164 17.692 19.000 -0.240 0.000 0.818 63 A HN 0.891 nan 8.150 nan 0.000 0.443 64 Q N -0.442 119.207 119.800 -0.251 0.000 2.181 64 Q HA -0.168 4.168 4.340 -0.007 0.000 0.205 64 Q C 2.039 177.780 176.000 -0.433 0.000 0.980 64 Q CA 1.422 57.102 55.803 -0.204 0.000 0.862 64 Q CB -0.326 28.367 28.738 -0.075 0.000 0.905 64 Q HN 0.625 nan 8.270 nan 0.000 0.429 65 A N 1.015 123.431 122.820 -0.675 0.000 2.125 65 A HA -0.109 4.207 4.320 -0.007 0.000 0.219 65 A C 1.093 178.328 177.584 -0.581 0.000 1.156 65 A CA 0.498 51.913 52.037 -1.037 0.000 0.671 65 A CB -0.303 18.304 19.000 -0.655 0.000 0.794 65 A HN 0.260 nan 8.150 nan 0.000 0.459 66 K N -0.157 120.056 120.400 -0.311 0.000 2.412 66 K HA 0.269 4.585 4.320 -0.007 0.000 0.281 66 K C 0.868 177.355 176.600 -0.189 0.000 1.027 66 K CA 0.548 56.736 56.287 -0.164 0.000 0.989 66 K CB 0.394 32.873 32.500 -0.035 0.000 0.935 66 K HN 0.139 nan 8.250 nan 0.000 0.475 67 G N 3.233 111.925 108.800 -0.180 0.000 3.146 67 G HA2 0.097 4.053 3.960 -0.007 0.000 0.238 67 G HA3 0.097 4.053 3.960 -0.007 0.000 0.238 67 G C -0.943 173.813 174.900 -0.240 0.000 1.022 67 G CA 0.013 44.993 45.100 -0.199 0.000 0.880 67 G HN 0.515 nan 8.290 nan 0.000 0.533 68 Y N 0.691 120.972 120.300 -0.031 0.000 2.406 68 Y HA 0.661 5.208 4.550 -0.006 0.000 0.340 68 Y C 0.319 176.261 175.900 0.069 0.000 0.975 68 Y CA -1.630 56.500 58.100 0.050 0.000 1.056 68 Y CB 1.899 40.449 38.460 0.151 0.000 1.210 68 Y HN 0.120 nan 8.280 nan 0.000 0.448 69 A N 1.717 124.628 122.820 0.152 0.000 2.492 69 A HA 0.464 4.780 4.320 -0.007 0.000 0.254 69 A C 1.291 178.962 177.584 0.144 0.000 1.091 69 A CA 0.956 53.060 52.037 0.112 0.000 0.768 69 A CB -0.813 18.219 19.000 0.053 0.000 1.028 69 A HN 1.629 nan 8.150 nan 0.000 0.498 70 G N 0.881 109.755 108.800 0.124 0.000 2.194 70 G HA2 0.163 4.119 3.960 -0.007 0.000 0.236 70 G HA3 0.163 4.119 3.960 -0.007 0.000 0.236 70 G C 0.536 175.516 174.900 0.134 0.000 0.987 70 G CA 0.239 45.400 45.100 0.102 0.000 0.635 70 G HN 2.138 nan 8.290 nan 0.000 0.520 71 A N 1.781 124.731 122.820 0.217 0.000 2.363 71 A HA 0.728 5.044 4.320 -0.007 0.000 0.270 71 A C -1.342 176.389 177.584 0.245 0.000 1.121 71 A CA -0.725 51.472 52.037 0.268 0.000 0.800 71 A CB 0.711 19.986 19.000 0.459 0.000 1.052 71 A HN 0.253 nan 8.150 nan 0.000 0.493 72 P HA 0.396 nan 4.420 nan 0.000 0.276 72 P C 0.168 177.660 177.300 0.319 0.000 1.252 72 P CA 0.033 63.272 63.100 0.231 0.000 0.802 72 P CB 1.368 33.219 31.700 0.252 0.000 1.035 73 G N 0.200 109.151 108.800 0.252 0.000 2.597 73 G HA2 0.525 4.481 3.960 -0.007 0.000 0.317 73 G HA3 0.525 4.481 3.960 -0.007 0.000 0.317 73 G C -1.143 173.923 174.900 0.277 0.000 1.230 73 G CA -0.499 44.740 45.100 0.232 0.000 0.996 73 G HN 0.484 nan 8.290 nan 0.000 0.490 74 L N -0.037 121.292 121.223 0.178 0.000 3.165 74 L HA 0.371 4.707 4.340 -0.007 0.000 0.327 74 L C 0.697 177.630 176.870 0.105 0.000 1.294 74 L CA -0.563 54.369 54.840 0.154 0.000 0.838 74 L CB -0.578 41.506 42.059 0.042 0.000 1.274 74 L HN 0.816 nan 8.230 nan 0.000 0.590 75 H N -3.184 115.947 119.070 0.102 0.000 3.017 75 H HA 0.521 5.075 4.556 -0.003 0.000 0.255 75 H C 0.746 176.108 175.328 0.057 0.000 0.990 75 H CA 0.379 56.461 56.048 0.057 0.000 1.205 75 H CB 0.083 29.862 29.762 0.028 0.000 1.460 75 H HN 0.232 nan 8.280 nan 0.000 0.478 76 S N 0.049 115.664 115.700 -0.141 0.000 2.638 76 S HA 0.337 4.803 4.470 -0.007 0.000 0.298 76 S C -1.887 172.713 174.600 -0.001 0.000 1.111 76 S CA -1.531 56.653 58.200 -0.027 0.000 1.027 76 S CB 2.480 65.636 63.200 -0.074 0.000 1.064 76 S HN -0.106 nan 8.310 nan 0.000 0.525 77 P HA -0.061 nan 4.420 nan 0.000 0.216 77 P C 0.818 178.126 177.300 0.013 0.000 1.150 77 P CA 1.241 64.352 63.100 0.019 0.000 0.837 77 P CB 0.027 31.738 31.700 0.018 0.000 0.786 78 E N -0.724 119.475 120.200 -0.003 0.000 2.152 78 E HA -0.155 4.191 4.350 -0.007 0.000 0.192 78 E C 2.125 178.711 176.600 -0.022 0.000 0.983 78 E CA 0.985 57.377 56.400 -0.014 0.000 0.818 78 E CB -0.624 29.063 29.700 -0.022 0.000 0.758 78 E HN 0.370 nan 8.360 nan 0.000 0.467 79 Q N 0.138 119.924 119.800 -0.023 0.000 2.046 79 Q HA -0.088 4.248 4.340 -0.007 0.000 0.200 79 Q C 2.188 178.282 176.000 0.156 0.000 0.975 79 Q CA 1.114 56.924 55.803 0.012 0.000 0.836 79 Q CB -0.135 28.609 28.738 0.010 0.000 0.896 79 Q HN 0.306 nan 8.270 nan 0.000 0.428 80 I N 0.698 121.357 120.570 0.148 0.000 2.163 80 I HA -0.329 3.837 4.170 -0.007 0.000 0.243 80 I C 2.407 178.603 176.117 0.132 0.000 1.085 80 I CA 1.146 62.551 61.300 0.175 0.000 1.347 80 I CB -0.422 37.635 38.000 0.095 0.000 1.044 80 I HN 0.198 nan 8.210 nan 0.000 0.408 81 A N 0.534 123.392 122.820 0.063 0.000 1.902 81 A HA -0.151 4.165 4.320 -0.007 0.000 0.217 81 A C 2.513 180.109 177.584 0.020 0.000 1.181 81 A CA 1.882 53.938 52.037 0.032 0.000 0.623 81 A CB -0.809 18.197 19.000 0.010 0.000 0.818 81 A HN 0.450 nan 8.150 nan 0.000 0.443 82 A N -1.563 121.248 122.820 -0.014 0.000 1.898 82 A HA -0.108 4.208 4.320 -0.007 0.000 0.216 82 A C 2.006 179.557 177.584 -0.056 0.000 1.181 82 A CA 1.168 53.153 52.037 -0.087 0.000 0.620 82 A CB -0.868 18.015 19.000 -0.196 0.000 0.819 82 A HN 0.745 nan 8.150 nan 0.000 0.442 83 W N 0.196 121.495 121.300 -0.001 0.000 2.388 83 W HA -0.085 4.570 4.660 -0.009 0.000 0.294 83 W C 2.306 178.731 176.519 -0.157 0.000 1.212 83 W CA 1.264 58.587 57.345 -0.036 0.000 1.271 83 W CB 0.034 29.535 29.460 0.069 0.000 1.126 83 W HN 0.229 nan 8.180 nan 0.000 0.535 84 K N 0.556 121.025 120.400 0.115 0.000 2.063 84 K HA -0.214 4.102 4.320 -0.007 0.000 0.208 84 K C 1.783 178.373 176.600 -0.018 0.000 1.048 84 K CA 1.654 57.944 56.287 0.004 0.000 0.928 84 K CB -0.241 32.267 32.500 0.014 0.000 0.713 84 K HN 0.142 nan 8.250 nan 0.000 0.442 85 K N 0.474 120.875 120.400 0.001 0.000 2.097 85 K HA -0.075 4.241 4.320 -0.007 0.000 0.205 85 K C 2.086 178.679 176.600 -0.013 0.000 1.050 85 K CA 1.143 57.425 56.287 -0.008 0.000 0.938 85 K CB -0.077 32.418 32.500 -0.007 0.000 0.718 85 K HN 0.114 nan 8.250 nan 0.000 0.442 86 I N 1.206 121.781 120.570 0.009 0.000 2.202 86 I HA -0.271 3.895 4.170 -0.007 0.000 0.242 86 I C 2.697 178.760 176.117 -0.090 0.000 1.091 86 I CA 1.630 62.951 61.300 0.036 0.000 1.368 86 I CB -0.682 37.423 38.000 0.175 0.000 1.058 86 I HN 0.338 nan 8.210 nan 0.000 0.410 87 T N -0.734 113.684 114.554 -0.226 0.000 2.821 87 T HA -0.067 4.279 4.350 -0.007 0.000 0.267 87 T C 2.016 176.479 174.700 -0.396 0.000 1.046 87 T CA 0.922 62.739 62.100 -0.472 0.000 1.139 87 T CB -0.460 68.022 68.868 -0.642 0.000 0.871 87 T HN 0.316 nan 8.240 nan 0.000 0.454 88 A N 1.872 124.603 122.820 -0.150 0.000 1.908 88 A HA 0.199 4.515 4.320 -0.007 0.000 0.218 88 A C 2.739 180.303 177.584 -0.034 0.000 1.181 88 A CA 1.802 53.821 52.037 -0.029 0.000 0.627 88 A CB -1.654 17.346 19.000 0.000 0.000 0.818 88 A HN 0.636 nan 8.150 nan 0.000 0.445 89 G N -0.731 108.039 108.800 -0.051 0.000 2.418 89 G HA2 -0.089 3.867 3.960 -0.007 0.000 0.217 89 G HA3 -0.089 3.867 3.960 -0.007 0.000 0.217 89 G C 1.500 176.376 174.900 -0.040 0.000 1.158 89 G CA 1.185 46.272 45.100 -0.023 0.000 0.771 89 G HN 0.322 nan 8.290 nan 0.000 0.545 90 V N 0.457 120.299 119.914 -0.120 0.000 2.343 90 V HA -0.197 3.919 4.120 -0.007 0.000 0.247 90 V C 2.408 178.456 176.094 -0.077 0.000 1.051 90 V CA 2.169 64.388 62.300 -0.135 0.000 1.036 90 V CB -0.807 30.867 31.823 -0.248 0.000 0.654 90 V HN 0.553 nan 8.190 nan 0.000 0.451 91 H N -0.097 118.952 119.070 -0.034 0.000 2.423 91 H HA -0.032 4.520 4.556 -0.007 0.000 0.297 91 H C 2.282 177.600 175.328 -0.017 0.000 1.075 91 H CA 0.996 57.027 56.048 -0.029 0.000 1.342 91 H CB -0.103 29.637 29.762 -0.035 0.000 1.395 91 H HN 0.465 nan 8.280 nan 0.000 0.530 92 A N 0.976 123.854 122.820 0.098 0.000 2.019 92 A HA -0.144 4.172 4.320 -0.007 0.000 0.219 92 A C 1.703 179.311 177.584 0.040 0.000 1.164 92 A CA 1.336 53.405 52.037 0.054 0.000 0.644 92 A CB 0.030 19.050 19.000 0.033 0.000 0.805 92 A HN 0.306 nan 8.150 nan 0.000 0.449 93 E N -0.038 120.184 120.200 0.036 0.000 2.437 93 E HA 0.069 4.415 4.350 -0.007 0.000 0.189 93 E C -0.599 176.022 176.600 0.034 0.000 1.054 93 E CA 0.140 56.556 56.400 0.027 0.000 0.874 93 E CB -0.044 29.665 29.700 0.016 0.000 1.011 93 E HN 0.473 nan 8.360 nan 0.000 0.474 94 D N 0.175 120.606 120.400 0.052 0.000 2.870 94 D HA -0.141 4.495 4.640 -0.007 0.000 0.228 94 D C 0.491 176.824 176.300 0.055 0.000 1.147 94 D CA 1.380 55.410 54.000 0.052 0.000 0.757 94 D CB -1.378 39.440 40.800 0.031 0.000 1.091 94 D HN 0.359 nan 8.370 nan 0.000 0.429 95 G N -0.732 108.109 108.800 0.068 0.000 2.531 95 G HA2 0.716 4.672 3.960 -0.007 0.000 0.313 95 G HA3 0.716 4.672 3.960 -0.007 0.000 0.313 95 G C -0.143 174.816 174.900 0.097 0.000 1.238 95 G CA -0.766 44.359 45.100 0.042 0.000 0.994 95 G HN 0.085 nan 8.290 nan 0.000 0.493 96 R N -1.067 119.442 120.500 0.015 0.000 2.621 96 R HA 0.615 4.951 4.340 -0.007 0.000 0.292 96 R C -1.154 175.112 176.300 -0.057 0.000 0.969 96 R CA -0.562 55.554 56.100 0.027 0.000 0.887 96 R CB 2.560 32.836 30.300 -0.040 0.000 1.180 96 R HN 0.449 nan 8.270 nan 0.000 0.450 97 I N 1.322 121.885 120.570 -0.011 0.000 2.534 97 I HA 0.622 4.788 4.170 -0.007 0.000 0.288 97 I C -1.199 174.983 176.117 0.108 0.000 1.077 97 I CA -0.567 60.713 61.300 -0.033 0.000 1.051 97 I CB 1.713 39.643 38.000 -0.116 0.000 1.234 97 I HN 0.814 nan 8.210 nan 0.000 0.425 98 A N 6.483 129.303 122.820 0.000 0.000 2.312 98 A HA 0.649 4.965 4.320 -0.007 0.000 0.326 98 A C -1.059 176.360 177.584 -0.275 0.000 1.172 98 A CA -0.505 51.504 52.037 -0.048 0.000 0.821 98 A CB 1.636 20.612 19.000 -0.040 0.000 1.166 98 A HN 0.593 nan 8.150 nan 0.000 0.493 99 V N 2.646 122.156 119.914 -0.674 0.000 2.407 99 V HA 0.318 4.434 4.120 -0.007 0.000 0.278 99 V C 0.173 175.952 176.094 -0.525 0.000 1.037 99 V CA -0.410 61.270 62.300 -1.034 0.000 0.900 99 V CB 1.263 31.886 31.823 -2.000 0.000 0.983 99 V HN 0.963 nan 8.190 nan 0.000 0.459 100 Q N 5.929 125.485 119.800 -0.405 0.000 2.294 100 Q HA 0.446 4.782 4.340 -0.007 0.000 0.257 100 Q C -1.344 174.501 176.000 -0.258 0.000 0.955 100 Q CA -0.398 55.240 55.803 -0.276 0.000 0.936 100 Q CB 1.042 29.609 28.738 -0.286 0.000 1.188 100 Q HN 0.781 nan 8.270 nan 0.000 0.420 101 L N 5.858 127.027 121.223 -0.089 0.000 2.296 101 L HA 0.553 4.889 4.340 -0.007 0.000 0.286 101 L C -0.742 176.313 176.870 0.309 0.000 1.023 101 L CA -0.892 53.980 54.840 0.053 0.000 0.812 101 L CB 0.608 42.736 42.059 0.115 0.000 1.223 101 L HN 0.673 nan 8.230 nan 0.000 0.421 102 W N 2.789 124.157 121.300 0.114 0.000 2.882 102 W HA 0.500 5.159 4.660 -0.001 0.000 0.345 102 W C -1.307 175.229 176.519 0.028 0.000 1.125 102 W CA -1.211 56.220 57.345 0.144 0.000 1.167 102 W CB 0.383 29.846 29.460 0.005 0.000 1.431 102 W HN 0.374 nan 8.180 nan 0.000 0.543 103 H N 1.817 121.015 119.070 0.213 0.000 2.547 103 H HA 0.249 4.798 4.556 -0.011 0.000 0.342 103 H C 0.962 176.229 175.328 -0.102 0.000 1.048 103 H CA 0.410 56.425 56.048 -0.054 0.000 1.204 103 H CB 2.095 31.850 29.762 -0.011 0.000 1.493 103 H HN 0.615 nan 8.280 nan 0.000 0.511 104 T N 1.246 115.671 114.554 -0.216 0.000 3.055 104 T HA 0.130 4.476 4.350 -0.007 0.000 0.265 104 T C 1.437 176.276 174.700 0.231 0.000 1.111 104 T CA 0.581 62.592 62.100 -0.148 0.000 1.118 104 T CB -0.055 68.543 68.868 -0.450 0.000 0.909 104 T HN 0.813 nan 8.240 nan 0.000 0.501 105 G N 3.320 112.363 108.800 0.406 0.000 2.652 105 G HA2 -0.470 3.486 3.960 -0.007 0.000 0.318 105 G HA3 -0.470 3.486 3.960 -0.007 0.000 0.318 105 G C 0.915 175.884 174.900 0.116 0.000 1.295 105 G CA 0.999 46.240 45.100 0.236 0.000 0.999 105 G HN 0.856 nan 8.290 nan 0.000 0.548 106 R N 0.453 120.990 120.500 0.061 0.000 2.316 106 R HA 0.203 4.539 4.340 -0.007 0.000 0.202 106 R C 1.283 177.584 176.300 0.001 0.000 1.029 106 R CA 1.049 57.156 56.100 0.011 0.000 1.018 106 R CB -0.272 30.017 30.300 -0.019 0.000 0.888 106 R HN 0.483 nan 8.270 nan 0.000 0.471 107 I N 1.903 122.495 120.570 0.036 0.000 2.227 107 I HA 0.122 4.288 4.170 -0.007 0.000 0.297 107 I C -0.092 175.986 176.117 -0.064 0.000 1.173 107 I CA -0.145 61.167 61.300 0.020 0.000 1.356 107 I CB 0.273 38.345 38.000 0.119 0.000 1.485 107 I HN 0.180 nan 8.210 nan 0.000 0.604 108 S N 3.623 119.267 115.700 -0.093 0.000 2.683 108 S HA 0.432 4.898 4.470 -0.007 0.000 0.269 108 S C -1.694 172.890 174.600 -0.026 0.000 1.165 108 S CA -0.596 57.538 58.200 -0.110 0.000 0.840 108 S CB 1.732 64.882 63.200 -0.083 0.000 1.169 108 S HN 0.603 nan 8.310 nan 0.000 0.490 109 H N 0.587 119.586 119.070 -0.117 0.000 2.894 109 H HA 0.382 4.937 4.556 -0.002 0.000 0.367 109 H C 1.012 176.302 175.328 -0.064 0.000 1.144 109 H CA 0.311 56.307 56.048 -0.086 0.000 1.180 109 H CB 2.093 31.799 29.762 -0.093 0.000 1.758 109 H HN 0.717 nan 8.280 nan 0.000 0.541 110 S N 2.144 117.602 115.700 -0.402 0.000 2.400 110 S HA -0.232 4.234 4.470 -0.007 0.000 0.232 110 S C 1.950 176.530 174.600 -0.034 0.000 1.025 110 S CA 1.542 59.625 58.200 -0.196 0.000 0.993 110 S CB -0.433 62.627 63.200 -0.233 0.000 0.808 110 S HN 0.604 nan 8.310 nan 0.000 0.478 111 S N 2.513 118.303 115.700 0.151 0.000 2.469 111 S HA 0.021 4.487 4.470 -0.007 0.000 0.238 111 S C 1.576 176.234 174.600 0.097 0.000 0.998 111 S CA 0.764 59.069 58.200 0.175 0.000 0.957 111 S CB -0.997 62.362 63.200 0.266 0.000 0.764 111 S HN 0.906 nan 8.310 nan 0.000 0.514 112 I N -2.552 118.070 120.570 0.087 0.000 4.009 112 I HA 0.386 4.552 4.170 -0.007 0.000 0.331 112 I C -0.062 176.059 176.117 0.007 0.000 1.462 112 I CA -0.709 60.614 61.300 0.038 0.000 1.117 112 I CB 0.094 38.113 38.000 0.031 0.000 1.091 112 I HN 0.020 nan 8.210 nan 0.000 0.410 113 Q N 2.512 122.309 119.800 -0.005 0.000 2.227 113 Q HA 0.471 4.807 4.340 -0.007 0.000 0.245 113 Q C -2.386 173.602 176.000 -0.021 0.000 0.926 113 Q CA -1.789 53.998 55.803 -0.027 0.000 0.895 113 Q CB 1.000 29.717 28.738 -0.035 0.000 1.230 113 Q HN 0.054 nan 8.270 nan 0.000 0.450 114 P HA 0.007 nan 4.420 nan 0.000 0.264 114 P C 0.480 177.771 177.300 -0.016 0.000 1.193 114 P CA 0.907 63.993 63.100 -0.022 0.000 0.763 114 P CB 0.261 31.942 31.700 -0.032 0.000 0.810 115 G N 2.996 111.790 108.800 -0.010 0.000 2.168 115 G HA2 -0.183 3.773 3.960 -0.007 0.000 0.263 115 G HA3 -0.183 3.773 3.960 -0.007 0.000 0.263 115 G C 0.883 175.776 174.900 -0.011 0.000 0.977 115 G CA 0.514 45.609 45.100 -0.009 0.000 0.659 115 G HN 1.076 nan 8.290 nan 0.000 0.533 116 G N -1.669 107.124 108.800 -0.011 0.000 2.179 116 G HA2 -0.198 3.758 3.960 -0.007 0.000 0.257 116 G HA3 -0.198 3.758 3.960 -0.007 0.000 0.257 116 G C 0.320 175.200 174.900 -0.033 0.000 1.010 116 G CA 1.226 46.317 45.100 -0.015 0.000 0.736 116 G HN 1.051 nan 8.290 nan 0.000 0.513 117 Q N -0.340 119.439 119.800 -0.034 0.000 2.212 117 Q HA 0.704 5.040 4.340 -0.007 0.000 0.238 117 Q C 0.785 176.751 176.000 -0.057 0.000 0.955 117 Q CA 0.053 55.831 55.803 -0.041 0.000 0.906 117 Q CB 0.997 29.718 28.738 -0.028 0.000 1.215 117 Q HN 0.889 nan 8.270 nan 0.000 0.478 118 A N 2.920 125.703 122.820 -0.060 0.000 2.531 118 A HA 0.280 4.596 4.320 -0.007 0.000 0.236 118 A C -1.860 175.697 177.584 -0.045 0.000 1.062 118 A CA -0.631 51.365 52.037 -0.069 0.000 0.760 118 A CB -0.724 18.240 19.000 -0.060 0.000 0.995 118 A HN 0.416 nan 8.150 nan 0.000 0.501 119 P HA 0.331 nan 4.420 nan 0.000 0.275 119 P C -0.185 177.121 177.300 0.009 0.000 1.266 119 P CA -0.098 62.997 63.100 -0.008 0.000 0.793 119 P CB 0.650 32.341 31.700 -0.013 0.000 1.074 120 V N -3.021 116.924 119.914 0.052 0.000 2.850 120 V HA 0.870 4.986 4.120 -0.007 0.000 0.315 120 V C -0.045 176.063 176.094 0.023 0.000 1.064 120 V CA -0.480 61.839 62.300 0.032 0.000 0.979 120 V CB 1.121 32.967 31.823 0.038 0.000 1.039 120 V HN 0.790 nan 8.190 nan 0.000 0.452 121 S N 0.979 116.674 115.700 -0.007 0.000 2.727 121 S HA 0.745 5.211 4.470 -0.007 0.000 0.278 121 S C 0.959 175.471 174.600 -0.148 0.000 1.186 121 S CA 0.159 58.334 58.200 -0.041 0.000 0.836 121 S CB 1.163 64.319 63.200 -0.073 0.000 1.186 121 S HN 1.701 nan 8.310 nan 0.000 0.499 122 A N 0.865 123.403 122.820 -0.470 0.000 1.902 122 A HA 0.325 4.641 4.320 -0.007 0.000 0.217 122 A C 0.845 178.200 177.584 -0.382 0.000 1.181 122 A CA 1.459 52.959 52.037 -0.895 0.000 0.623 122 A CB -0.611 17.568 19.000 -1.368 0.000 0.818 122 A HN 0.697 nan 8.150 nan 0.000 0.443 123 S N -2.958 112.588 115.700 -0.256 0.000 2.627 123 S HA 0.609 5.075 4.470 -0.007 0.000 0.283 123 S C -0.271 174.265 174.600 -0.107 0.000 1.127 123 S CA -0.107 58.002 58.200 -0.152 0.000 0.863 123 S CB 1.873 64.990 63.200 -0.138 0.000 1.121 123 S HN 0.763 nan 8.310 nan 0.000 0.479 124 A N 1.990 124.765 122.820 -0.076 0.000 3.063 124 A HA 0.545 4.861 4.320 -0.007 0.000 0.263 124 A C -0.550 177.000 177.584 -0.057 0.000 1.736 124 A CA -0.038 51.963 52.037 -0.059 0.000 1.408 124 A CB -1.058 17.914 19.000 -0.046 0.000 1.108 124 A HN 0.594 nan 8.150 nan 0.000 0.621 125 L N 1.196 122.381 121.223 -0.063 0.000 2.381 125 L HA 0.340 4.676 4.340 -0.007 0.000 0.274 125 L C 0.120 176.958 176.870 -0.053 0.000 0.988 125 L CA -0.828 53.977 54.840 -0.057 0.000 0.824 125 L CB 1.619 43.639 42.059 -0.065 0.000 1.263 125 L HN 0.461 nan 8.230 nan 0.000 0.410 126 N N 1.473 120.146 118.700 -0.045 0.000 2.492 126 N HA 0.069 4.805 4.740 -0.007 0.000 0.260 126 N C 0.818 176.304 175.510 -0.039 0.000 1.215 126 N CA 0.466 53.492 53.050 -0.040 0.000 0.923 126 N CB 1.958 40.424 38.487 -0.034 0.000 1.092 126 N HN 0.829 nan 8.380 nan 0.000 0.448 127 A N 3.521 126.319 122.820 -0.037 0.000 2.070 127 A HA -0.142 4.174 4.320 -0.007 0.000 0.220 127 A C 0.609 178.176 177.584 -0.027 0.000 1.159 127 A CA 0.760 52.775 52.037 -0.036 0.000 0.656 127 A CB -0.300 18.680 19.000 -0.033 0.000 0.800 127 A HN 0.890 nan 8.150 nan 0.000 0.453 128 N N -0.857 117.830 118.700 -0.022 0.000 2.740 128 N HA -0.130 4.606 4.740 -0.007 0.000 0.248 128 N C 0.074 175.579 175.510 -0.008 0.000 1.062 128 N CA 1.478 54.519 53.050 -0.015 0.000 0.704 128 N CB -1.704 36.773 38.487 -0.016 0.000 0.968 128 N HN 0.649 nan 8.380 nan 0.000 0.547 129 T N -1.424 113.126 114.554 -0.007 0.000 2.626 129 T HA 0.628 4.974 4.350 -0.007 0.000 0.279 129 T C -0.790 173.909 174.700 -0.002 0.000 0.983 129 T CA -0.607 61.494 62.100 0.002 0.000 1.059 129 T CB 1.498 70.373 68.868 0.012 0.000 1.396 129 T HN 0.135 nan 8.240 nan 0.000 0.519 130 R N 0.370 120.872 120.500 0.003 0.000 2.854 130 R HA 0.695 5.031 4.340 -0.007 0.000 0.271 130 R C -0.746 175.525 176.300 -0.049 0.000 0.996 130 R CA -0.778 55.310 56.100 -0.020 0.000 0.961 130 R CB 1.895 32.187 30.300 -0.013 0.000 1.182 130 R HN 0.616 nan 8.270 nan 0.000 0.479 131 T N -0.925 113.549 114.554 -0.133 0.000 2.807 131 T HA 0.342 4.688 4.350 -0.007 0.000 0.277 131 T C -0.892 173.674 174.700 -0.223 0.000 1.006 131 T CA -0.449 61.457 62.100 -0.323 0.000 1.006 131 T CB 1.655 70.179 68.868 -0.574 0.000 1.274 131 T HN 0.391 nan 8.240 nan 0.000 0.569 132 S N 1.206 116.764 115.700 -0.237 0.000 2.456 132 S HA 0.710 5.176 4.470 -0.007 0.000 0.316 132 S C -0.626 173.939 174.600 -0.058 0.000 1.089 132 S CA -0.761 57.408 58.200 -0.051 0.000 1.101 132 S CB -0.201 63.057 63.200 0.097 0.000 0.995 132 S HN 0.510 nan 8.310 nan 0.000 0.468 133 L N 3.687 124.862 121.223 -0.080 0.000 2.421 133 L HA 0.694 5.030 4.340 -0.007 0.000 0.267 133 L C 0.337 177.190 176.870 -0.028 0.000 1.036 133 L CA -1.274 53.523 54.840 -0.073 0.000 0.829 133 L CB 0.968 42.935 42.059 -0.153 0.000 1.437 133 L HN 0.470 nan 8.230 nan 0.000 0.488 134 R N -0.010 120.476 120.500 -0.023 0.000 2.637 134 R HA 0.277 4.613 4.340 -0.007 0.000 0.291 134 R C -1.230 175.057 176.300 -0.021 0.000 0.963 134 R CA -0.790 55.304 56.100 -0.009 0.000 0.901 134 R CB 1.802 32.105 30.300 0.005 0.000 1.160 134 R HN 0.630 nan 8.270 nan 0.000 0.457 135 D N 1.022 121.412 120.400 -0.016 0.000 2.447 135 D HA -0.079 4.557 4.640 -0.007 0.000 0.265 135 D C 0.929 177.223 176.300 -0.010 0.000 1.250 135 D CA -0.378 53.612 54.000 -0.017 0.000 1.046 135 D CB 0.500 41.291 40.800 -0.014 0.000 1.095 135 D HN 0.541 nan 8.370 nan 0.000 0.555 136 E N -0.186 120.008 120.200 -0.009 0.000 2.333 136 E HA -0.202 4.144 4.350 -0.007 0.000 0.198 136 E C 0.222 176.820 176.600 -0.004 0.000 1.007 136 E CA 0.772 57.169 56.400 -0.006 0.000 0.845 136 E CB -0.523 29.174 29.700 -0.005 0.000 0.766 136 E HN 0.410 nan 8.360 nan 0.000 0.507 137 N N 0.507 119.205 118.700 -0.004 0.000 2.280 137 N HA 0.094 4.830 4.740 -0.007 0.000 0.192 137 N C 0.904 176.412 175.510 -0.002 0.000 1.109 137 N CA 0.814 53.862 53.050 -0.003 0.000 0.855 137 N CB 1.116 39.601 38.487 -0.002 0.000 0.974 137 N HN 0.438 nan 8.380 nan 0.000 0.482 138 G N 0.859 109.658 108.800 -0.002 0.000 2.157 138 G HA2 -0.238 3.717 3.960 -0.007 0.000 0.248 138 G HA3 -0.238 3.717 3.960 -0.007 0.000 0.248 138 G C -0.148 174.754 174.900 0.003 0.000 0.979 138 G CA -0.374 44.726 45.100 -0.000 0.000 0.650 138 G HN 0.258 nan 8.290 nan 0.000 0.529 139 N N 0.853 119.556 118.700 0.004 0.000 2.518 139 N HA 0.594 5.330 4.740 -0.007 0.000 0.283 139 N C 0.568 176.088 175.510 0.017 0.000 1.119 139 N CA 0.475 53.532 53.050 0.011 0.000 0.983 139 N CB 1.436 39.929 38.487 0.009 0.000 1.139 139 N HN 0.666 nan 8.380 nan 0.000 0.465 140 A N 2.041 124.881 122.820 0.035 0.000 2.511 140 A HA 0.399 4.715 4.320 -0.007 0.000 0.242 140 A C 0.415 178.012 177.584 0.022 0.000 1.069 140 A CA -0.063 51.999 52.037 0.042 0.000 0.763 140 A CB -0.501 18.552 19.000 0.088 0.000 1.001 140 A HN 0.718 nan 8.150 nan 0.000 0.498 141 I N -0.279 120.290 120.570 -0.001 0.000 2.686 141 I HA 0.629 4.795 4.170 -0.007 0.000 0.295 141 I C -0.383 175.709 176.117 -0.040 0.000 1.114 141 I CA -1.097 60.192 61.300 -0.019 0.000 1.038 141 I CB 2.010 39.991 38.000 -0.031 0.000 1.238 141 I HN 0.406 nan 8.210 nan 0.000 0.420 142 R N 3.715 124.192 120.500 -0.037 0.000 2.265 142 R HA 0.679 5.015 4.340 -0.007 0.000 0.319 142 R C -1.112 175.151 176.300 -0.062 0.000 1.006 142 R CA -0.768 55.301 56.100 -0.050 0.000 0.880 142 R CB 2.198 32.481 30.300 -0.028 0.000 1.077 142 R HN 0.630 nan 8.270 nan 0.000 0.454 143 V N 3.208 123.068 119.914 -0.091 0.000 2.735 143 V HA 0.200 4.316 4.120 -0.007 0.000 0.310 143 V C -0.787 175.279 176.094 -0.048 0.000 1.061 143 V CA -0.918 61.322 62.300 -0.099 0.000 0.913 143 V CB 2.410 34.094 31.823 -0.233 0.000 1.005 143 V HN 0.644 nan 8.190 nan 0.000 0.428 144 D N 3.257 123.656 120.400 -0.002 0.000 2.455 144 D HA 0.207 4.843 4.640 -0.007 0.000 0.241 144 D C 0.460 176.806 176.300 0.076 0.000 1.138 144 D CA 0.408 54.423 54.000 0.025 0.000 0.877 144 D CB 1.178 41.994 40.800 0.027 0.000 1.187 144 D HN 0.814 nan 8.370 nan 0.000 0.451 145 T N -0.458 114.114 114.554 0.031 0.000 2.926 145 T HA 0.212 4.558 4.350 -0.007 0.000 0.307 145 T C 0.439 175.138 174.700 -0.001 0.000 1.059 145 T CA -0.649 61.465 62.100 0.023 0.000 1.122 145 T CB 0.480 69.337 68.868 -0.018 0.000 0.972 145 T HN 0.127 nan 8.240 nan 0.000 0.545 146 T N 2.998 117.518 114.554 -0.057 0.000 2.856 146 T HA 0.305 4.651 4.350 -0.007 0.000 0.292 146 T C 0.562 175.211 174.700 -0.085 0.000 0.980 146 T CA -0.503 61.520 62.100 -0.129 0.000 1.091 146 T CB 0.616 69.329 68.868 -0.258 0.000 0.936 146 T HN 0.761 nan 8.240 nan 0.000 0.503 147 T N 6.742 121.252 114.554 -0.074 0.000 2.908 147 T HA 0.179 4.525 4.350 -0.007 0.000 0.301 147 T C -1.852 172.812 174.700 -0.060 0.000 1.019 147 T CA -0.637 61.428 62.100 -0.058 0.000 1.152 147 T CB 0.174 69.012 68.868 -0.051 0.000 0.966 147 T HN 0.434 nan 8.240 nan 0.000 0.540 148 P HA 0.331 nan 4.420 nan 0.000 0.280 148 P C -0.558 176.716 177.300 -0.042 0.000 1.272 148 P CA -0.938 62.135 63.100 -0.044 0.000 0.819 148 P CB 1.069 32.746 31.700 -0.038 0.000 1.122 149 R N 0.689 121.169 120.500 -0.034 0.000 2.297 149 R HA 0.550 4.886 4.340 -0.007 0.000 0.308 149 R C -0.234 176.048 176.300 -0.030 0.000 1.029 149 R CA -0.601 55.481 56.100 -0.030 0.000 0.929 149 R CB 0.531 30.818 30.300 -0.021 0.000 1.046 149 R HN 0.561 nan 8.270 nan 0.000 0.461 150 A N 5.489 128.287 122.820 -0.037 0.000 2.492 150 A HA 0.171 4.487 4.320 -0.007 0.000 0.254 150 A C 0.131 177.706 177.584 -0.015 0.000 1.091 150 A CA -0.332 51.680 52.037 -0.043 0.000 0.768 150 A CB 0.099 19.070 19.000 -0.048 0.000 1.028 150 A HN 0.784 nan 8.150 nan 0.000 0.498 151 L N 2.697 123.924 121.223 0.006 0.000 2.525 151 L HA 0.045 4.381 4.340 -0.007 0.000 0.278 151 L C 0.756 177.637 176.870 0.018 0.000 1.218 151 L CA -0.012 54.843 54.840 0.026 0.000 0.878 151 L CB 0.286 42.391 42.059 0.076 0.000 1.127 151 L HN 0.662 nan 8.230 nan 0.000 0.492 152 E N 2.106 122.310 120.200 0.006 0.000 2.373 152 E HA -0.006 4.340 4.350 -0.007 0.000 0.263 152 E C 0.788 177.387 176.600 -0.002 0.000 1.073 152 E CA -0.462 55.943 56.400 0.007 0.000 0.894 152 E CB 1.114 30.816 29.700 0.004 0.000 1.008 152 E HN 0.421 nan 8.360 nan 0.000 0.420 153 L N 2.821 124.054 121.223 0.016 0.000 2.043 153 L HA -0.251 4.085 4.340 -0.007 0.000 0.212 153 L C 1.536 178.398 176.870 -0.013 0.000 1.075 153 L CA 2.438 57.287 54.840 0.015 0.000 0.752 153 L CB -0.599 41.507 42.059 0.077 0.000 0.891 153 L HN 0.570 nan 8.230 nan 0.000 0.432 154 D N -1.777 118.624 120.400 0.001 0.000 2.371 154 D HA -0.167 4.469 4.640 -0.007 0.000 0.221 154 D C 1.589 177.879 176.300 -0.017 0.000 0.986 154 D CA 0.880 54.880 54.000 -0.001 0.000 0.899 154 D CB -0.426 40.380 40.800 0.009 0.000 0.902 154 D HN 0.560 nan 8.370 nan 0.000 0.530 155 E N -0.190 119.991 120.200 -0.030 0.000 2.371 155 E HA 0.006 4.352 4.350 -0.007 0.000 0.194 155 E C 1.748 178.306 176.600 -0.071 0.000 1.012 155 E CA -0.090 56.288 56.400 -0.036 0.000 0.860 155 E CB 0.217 29.901 29.700 -0.025 0.000 0.811 155 E HN 0.259 nan 8.360 nan 0.000 0.502 156 I N 1.311 121.802 120.570 -0.132 0.000 2.226 156 I HA -0.156 4.010 4.170 -0.007 0.000 0.245 156 I C -0.675 175.366 176.117 -0.128 0.000 1.100 156 I CA 1.190 62.352 61.300 -0.230 0.000 1.374 156 I CB -2.247 35.439 38.000 -0.524 0.000 1.057 156 I HN 0.015 nan 8.210 nan 0.000 0.413 157 P HA -0.104 nan 4.420 nan 0.000 0.218 157 P C 1.764 179.064 177.300 -0.001 0.000 1.148 157 P CA 1.628 64.719 63.100 -0.014 0.000 0.822 157 P CB -0.227 31.476 31.700 0.005 0.000 0.784 158 G N -0.131 108.663 108.800 -0.009 0.000 2.408 158 G HA2 -0.208 3.748 3.960 -0.007 0.000 0.217 158 G HA3 -0.208 3.748 3.960 -0.007 0.000 0.217 158 G C 1.407 176.318 174.900 0.018 0.000 1.150 158 G CA 0.411 45.514 45.100 0.005 0.000 0.776 158 G HN 0.132 nan 8.290 nan 0.000 0.542 159 I N 1.060 121.634 120.570 0.007 0.000 2.179 159 I HA -0.122 4.044 4.170 -0.007 0.000 0.242 159 I C 2.978 179.192 176.117 0.162 0.000 1.088 159 I CA 0.727 62.057 61.300 0.050 0.000 1.357 159 I CB -1.249 36.740 38.000 -0.018 0.000 1.051 159 I HN 0.034 nan 8.210 nan 0.000 0.409 160 V N 1.467 121.444 119.914 0.105 0.000 2.287 160 V HA -0.299 3.817 4.120 -0.007 0.000 0.248 160 V C 2.336 178.522 176.094 0.154 0.000 1.053 160 V CA 2.297 64.680 62.300 0.138 0.000 1.027 160 V CB -1.089 30.763 31.823 0.050 0.000 0.646 160 V HN 0.438 nan 8.190 nan 0.000 0.447 161 N N 0.304 119.059 118.700 0.092 0.000 2.166 161 N HA -0.188 4.548 4.740 -0.007 0.000 0.186 161 N C 1.459 177.015 175.510 0.077 0.000 1.019 161 N CA 1.596 54.691 53.050 0.075 0.000 0.856 161 N CB -0.201 38.313 38.487 0.044 0.000 0.993 161 N HN 0.454 nan 8.380 nan 0.000 0.426 162 D N -0.575 119.863 120.400 0.062 0.000 2.117 162 D HA -0.122 4.514 4.640 -0.007 0.000 0.197 162 D C 1.554 177.850 176.300 -0.007 0.000 0.987 162 D CA 0.847 54.847 54.000 0.001 0.000 0.829 162 D CB -0.416 40.349 40.800 -0.059 0.000 0.961 162 D HN 0.311 nan 8.370 nan 0.000 0.460 163 F N 1.152 121.133 119.950 0.051 0.000 2.102 163 F HA -0.098 4.425 4.527 -0.007 0.000 0.298 163 F C 2.566 178.390 175.800 0.041 0.000 1.105 163 F CA 1.011 59.041 58.000 0.051 0.000 1.239 163 F CB -0.275 38.749 39.000 0.041 0.000 0.991 163 F HN -0.143 nan 8.300 nan 0.000 0.474 164 R N 0.378 121.010 120.500 0.219 0.000 2.083 164 R HA -0.265 4.071 4.340 -0.007 0.000 0.237 164 R C 2.271 178.625 176.300 0.091 0.000 1.137 164 R CA 2.066 58.247 56.100 0.134 0.000 0.951 164 R CB -0.497 29.863 30.300 0.099 0.000 0.851 164 R HN 0.244 nan 8.270 nan 0.000 0.434 165 Q N 0.261 120.104 119.800 0.072 0.000 2.084 165 Q HA -0.085 4.251 4.340 -0.007 0.000 0.202 165 Q C 1.800 177.826 176.000 0.043 0.000 0.978 165 Q CA 2.244 58.075 55.803 0.046 0.000 0.844 165 Q CB -0.319 28.443 28.738 0.040 0.000 0.898 165 Q HN 0.455 nan 8.270 nan 0.000 0.426 166 A N -0.744 122.105 122.820 0.049 0.000 1.969 166 A HA -0.083 4.233 4.320 -0.007 0.000 0.218 166 A C 2.234 179.838 177.584 0.033 0.000 1.169 166 A CA 1.443 53.503 52.037 0.039 0.000 0.635 166 A CB -0.603 18.408 19.000 0.017 0.000 0.810 166 A HN 0.274 nan 8.150 nan 0.000 0.445 167 V N -0.223 119.731 119.914 0.067 0.000 2.427 167 V HA -0.209 3.907 4.120 -0.007 0.000 0.248 167 V C 3.038 179.127 176.094 -0.008 0.000 1.051 167 V CA 1.700 64.048 62.300 0.080 0.000 1.048 167 V CB -1.135 30.782 31.823 0.157 0.000 0.666 167 V HN 0.606 nan 8.190 nan 0.000 0.456 168 A N 0.717 123.523 122.820 -0.023 0.000 1.883 168 A HA -0.266 4.050 4.320 -0.007 0.000 0.217 168 A C 2.052 179.573 177.584 -0.105 0.000 1.186 168 A CA 2.296 54.277 52.037 -0.093 0.000 0.624 168 A CB -0.713 18.260 19.000 -0.045 0.000 0.822 168 A HN 0.594 nan 8.150 nan 0.000 0.444 169 N N 0.361 119.038 118.700 -0.038 0.000 2.188 169 N HA -0.070 4.666 4.740 -0.007 0.000 0.184 169 N C 1.838 177.345 175.510 -0.004 0.000 1.018 169 N CA 1.565 54.609 53.050 -0.011 0.000 0.858 169 N CB -0.641 37.864 38.487 0.031 0.000 0.989 169 N HN 0.484 nan 8.380 nan 0.000 0.426 170 A N 1.274 124.088 122.820 -0.009 0.000 1.902 170 A HA -0.136 4.180 4.320 -0.007 0.000 0.217 170 A C 2.261 179.872 177.584 0.045 0.000 1.181 170 A CA 1.361 53.444 52.037 0.078 0.000 0.623 170 A CB -0.500 18.496 19.000 -0.007 0.000 0.818 170 A HN 0.260 nan 8.150 nan 0.000 0.443 171 R N -0.069 120.261 120.500 -0.284 0.000 2.073 171 R HA -0.209 4.127 4.340 -0.007 0.000 0.234 171 R C 2.201 178.303 176.300 -0.329 0.000 1.134 171 R CA 1.957 57.634 56.100 -0.704 0.000 0.952 171 R CB -0.341 29.128 30.300 -1.384 0.000 0.850 171 R HN 0.706 nan 8.270 nan 0.000 0.433 172 E N -0.078 119.992 120.200 -0.217 0.000 2.085 172 E HA -0.179 4.167 4.350 -0.007 0.000 0.194 172 E C 1.512 178.078 176.600 -0.057 0.000 0.994 172 E CA 1.387 57.718 56.400 -0.117 0.000 0.801 172 E CB -0.166 29.488 29.700 -0.077 0.000 0.743 172 E HN 0.487 nan 8.360 nan 0.000 0.453 173 A N -0.228 122.582 122.820 -0.015 0.000 2.239 173 A HA 0.191 4.507 4.320 -0.007 0.000 0.209 173 A C 1.756 179.255 177.584 -0.142 0.000 1.171 173 A CA 1.044 53.074 52.037 -0.011 0.000 0.768 173 A CB -0.556 18.507 19.000 0.105 0.000 0.790 173 A HN 0.581 nan 8.150 nan 0.000 0.478 174 G N -2.356 106.391 108.800 -0.088 0.000 2.159 174 G HA2 -0.221 3.735 3.960 -0.007 0.000 0.227 174 G HA3 -0.221 3.735 3.960 -0.007 0.000 0.227 174 G C 0.007 174.891 174.900 -0.027 0.000 0.986 174 G CA -0.067 45.003 45.100 -0.049 0.000 0.651 174 G HN 0.291 nan 8.290 nan 0.000 0.523 175 F N 1.415 121.405 119.950 0.066 0.000 2.496 175 F HA 0.314 4.837 4.527 -0.006 0.000 0.344 175 F C 1.616 177.571 175.800 0.259 0.000 1.155 175 F CA 0.437 58.487 58.000 0.083 0.000 1.302 175 F CB 0.551 39.542 39.000 -0.014 0.000 1.159 175 F HN -0.016 nan 8.300 nan 0.000 0.595 176 D N 1.301 121.929 120.400 0.379 0.000 2.240 176 D HA 0.114 4.750 4.640 -0.007 0.000 0.206 176 D C 0.318 176.672 176.300 0.090 0.000 0.963 176 D CA 1.185 55.332 54.000 0.245 0.000 0.863 176 D CB 0.421 41.310 40.800 0.149 0.000 0.973 176 D HN 0.211 nan 8.370 nan 0.000 0.501 177 L N -0.347 120.929 121.223 0.088 0.000 2.491 177 L HA 0.431 4.767 4.340 -0.007 0.000 0.254 177 L C -0.939 175.923 176.870 -0.013 0.000 1.048 177 L CA -0.952 53.835 54.840 -0.088 0.000 0.855 177 L CB 2.923 44.946 42.059 -0.060 0.000 1.466 177 L HN -0.384 nan 8.230 nan 0.000 0.409 178 V N 0.378 120.239 119.914 -0.088 0.000 2.628 178 V HA 0.389 4.505 4.120 -0.007 0.000 0.306 178 V C -0.673 175.321 176.094 -0.166 0.000 1.045 178 V CA -0.506 61.733 62.300 -0.103 0.000 0.905 178 V CB 1.994 33.815 31.823 -0.004 0.000 0.997 178 V HN 0.734 nan 8.190 nan 0.000 0.436 179 E N 3.879 123.991 120.200 -0.147 0.000 2.129 179 E HA 0.494 4.840 4.350 -0.007 0.000 0.268 179 E C -1.238 175.312 176.600 -0.083 0.000 0.900 179 E CA -0.626 55.693 56.400 -0.135 0.000 0.755 179 E CB 1.254 30.947 29.700 -0.012 0.000 1.117 179 E HN 0.595 nan 8.360 nan 0.000 0.410 180 L N 4.157 125.334 121.223 -0.078 0.000 2.360 180 L HA 0.135 4.471 4.340 -0.007 0.000 0.276 180 L C 0.413 177.324 176.870 0.067 0.000 1.121 180 L CA -0.434 54.415 54.840 0.014 0.000 0.845 180 L CB 0.324 42.334 42.059 -0.081 0.000 1.143 180 L HN 0.522 nan 8.230 nan 0.000 0.452 181 H N 2.760 121.884 119.070 0.089 0.000 3.014 181 H HA 0.093 4.646 4.556 -0.005 0.000 0.266 181 H C 0.349 175.759 175.328 0.137 0.000 1.455 181 H CA -0.080 56.026 56.048 0.097 0.000 1.402 181 H CB 0.824 30.697 29.762 0.186 0.000 1.626 181 H HN 0.530 nan 8.280 nan 0.000 0.520 182 S N 2.911 118.761 115.700 0.250 0.000 2.561 182 S HA 0.560 5.026 4.470 -0.007 0.000 0.245 182 S C 0.101 174.709 174.600 0.014 0.000 1.001 182 S CA 0.034 58.305 58.200 0.118 0.000 1.002 182 S CB -0.472 62.729 63.200 0.001 0.000 0.805 182 S HN 0.734 nan 8.310 nan 0.000 0.458 183 A N -0.111 122.779 122.820 0.117 0.000 2.437 183 A HA 0.744 5.060 4.320 -0.007 0.000 0.288 183 A C 0.023 177.675 177.584 0.115 0.000 1.201 183 A CA -0.533 51.373 52.037 -0.218 0.000 0.795 183 A CB 0.227 18.888 19.000 -0.565 0.000 1.359 183 A HN 0.686 nan 8.150 nan 0.000 0.435 184 H N -1.070 118.047 119.070 0.078 0.000 2.861 184 H HA -0.203 4.349 4.556 -0.007 0.000 0.289 184 H C 1.210 176.530 175.328 -0.013 0.000 1.176 184 H CA 1.069 57.242 56.048 0.208 0.000 1.146 184 H CB -1.384 28.622 29.762 0.406 0.000 1.330 184 H HN 2.257 nan 8.280 nan 0.000 0.379 185 G N -1.536 107.489 108.800 0.375 0.000 2.143 185 G HA2 -0.365 3.591 3.960 -0.007 0.000 0.248 185 G HA3 -0.365 3.591 3.960 -0.007 0.000 0.248 185 G C 0.021 174.798 174.900 -0.206 0.000 0.991 185 G CA 0.647 45.742 45.100 -0.008 0.000 0.689 185 G HN 0.537 nan 8.290 nan 0.000 0.522 186 Y N -1.438 118.979 120.300 0.195 0.000 2.378 186 Y HA 0.576 5.121 4.550 -0.009 0.000 0.351 186 Y C 1.808 177.806 175.900 0.163 0.000 1.351 186 Y CA -0.425 57.743 58.100 0.114 0.000 1.616 186 Y CB -0.224 38.248 38.460 0.021 0.000 1.622 186 Y HN 0.025 nan 8.280 nan 0.000 0.568 187 L N 0.239 121.679 121.223 0.361 0.000 2.012 187 L HA -0.183 4.153 4.340 -0.007 0.000 0.210 187 L C 1.802 178.879 176.870 0.344 0.000 1.073 187 L CA 1.678 56.693 54.840 0.291 0.000 0.748 187 L CB -0.860 41.304 42.059 0.175 0.000 0.891 187 L HN 0.677 nan 8.230 nan 0.000 0.431 188 L N -1.436 119.972 121.223 0.308 0.000 2.046 188 L HA -0.278 4.058 4.340 -0.007 0.000 0.208 188 L C 2.615 179.669 176.870 0.307 0.000 1.077 188 L CA 1.773 56.753 54.840 0.234 0.000 0.747 188 L CB -0.867 41.268 42.059 0.127 0.000 0.896 188 L HN 0.474 nan 8.230 nan 0.000 0.432 189 H N -0.151 119.020 119.070 0.169 0.000 2.423 189 H HA -0.165 4.387 4.556 -0.007 0.000 0.297 189 H C 2.304 177.709 175.328 0.128 0.000 1.075 189 H CA 1.122 57.247 56.048 0.128 0.000 1.342 189 H CB 0.355 30.172 29.762 0.092 0.000 1.395 189 H HN 0.424 nan 8.280 nan 0.000 0.530 190 Q N -0.378 119.513 119.800 0.152 0.000 2.135 190 Q HA -0.166 4.170 4.340 -0.007 0.000 0.204 190 Q C 1.828 177.826 176.000 -0.004 0.000 0.981 190 Q CA 1.701 57.510 55.803 0.009 0.000 0.856 190 Q CB -0.029 28.715 28.738 0.009 0.000 0.902 190 Q HN 0.441 nan 8.270 nan 0.000 0.425 191 F N -0.019 119.959 119.950 0.047 0.000 2.187 191 F HA -0.086 4.434 4.527 -0.012 0.000 0.295 191 F C 1.887 177.733 175.800 0.075 0.000 1.091 191 F CA 0.786 58.824 58.000 0.063 0.000 1.308 191 F CB -0.129 38.923 39.000 0.086 0.000 1.030 191 F HN -0.002 nan 8.300 nan 0.000 0.487 192 L N -1.047 120.346 121.223 0.284 0.000 2.083 192 L HA -0.150 4.186 4.340 -0.007 0.000 0.209 192 L C 1.312 178.271 176.870 0.147 0.000 1.083 192 L CA 0.738 55.714 54.840 0.226 0.000 0.752 192 L CB -0.504 41.723 42.059 0.281 0.000 0.899 192 L HN -0.013 nan 8.230 nan 0.000 0.433 193 S N -0.525 115.218 115.700 0.071 0.000 2.513 193 S HA 0.200 4.666 4.470 -0.007 0.000 0.276 193 S C -1.583 173.005 174.600 -0.021 0.000 1.254 193 S CA -1.567 56.631 58.200 -0.003 0.000 1.053 193 S CB 1.095 64.206 63.200 -0.149 0.000 0.958 193 S HN -0.094 nan 8.310 nan 0.000 0.491 194 P HA 0.017 nan 4.420 nan 0.000 0.226 194 P C 1.118 178.395 177.300 -0.040 0.000 1.153 194 P CA 0.701 63.789 63.100 -0.021 0.000 0.777 194 P CB 0.055 31.749 31.700 -0.010 0.000 0.794 195 S N -0.361 115.311 115.700 -0.045 0.000 2.406 195 S HA -0.074 4.392 4.470 -0.007 0.000 0.228 195 S C 1.840 176.397 174.600 -0.072 0.000 1.020 195 S CA 1.636 59.804 58.200 -0.052 0.000 0.965 195 S CB -0.575 62.597 63.200 -0.046 0.000 0.798 195 S HN 0.351 nan 8.310 nan 0.000 0.488 196 S N 0.313 115.955 115.700 -0.096 0.000 2.512 196 S HA 0.210 4.676 4.470 -0.007 0.000 0.216 196 S C 0.292 174.803 174.600 -0.149 0.000 1.006 196 S CA -0.401 57.728 58.200 -0.118 0.000 0.915 196 S CB -0.077 63.041 63.200 -0.137 0.000 0.824 196 S HN 0.283 nan 8.310 nan 0.000 0.497 197 N N 1.995 120.613 118.700 -0.136 0.000 2.518 197 N HA 0.308 5.044 4.740 -0.007 0.000 0.254 197 N C -0.531 174.918 175.510 -0.101 0.000 0.979 197 N CA -0.185 52.766 53.050 -0.166 0.000 0.930 197 N CB 1.307 39.706 38.487 -0.147 0.000 1.152 197 N HN 0.305 nan 8.380 nan 0.000 0.505 198 Q N 1.745 121.485 119.800 -0.100 0.000 2.175 198 Q HA 0.253 4.589 4.340 -0.007 0.000 0.225 198 Q C -0.185 175.786 176.000 -0.049 0.000 0.837 198 Q CA -0.281 55.484 55.803 -0.063 0.000 1.032 198 Q CB 0.874 29.578 28.738 -0.057 0.000 1.137 198 Q HN 0.360 nan 8.270 nan 0.000 0.483 199 R N 0.740 121.209 120.500 -0.052 0.000 2.694 199 R HA 0.062 4.398 4.340 -0.007 0.000 0.268 199 R C 0.948 177.254 176.300 0.009 0.000 1.061 199 R CA 0.807 56.898 56.100 -0.014 0.000 1.133 199 R CB 0.345 30.656 30.300 0.018 0.000 1.020 199 R HN 0.088 nan 8.270 nan 0.000 0.475 200 T N -3.100 111.467 114.554 0.020 0.000 3.200 200 T HA 0.076 4.422 4.350 -0.007 0.000 0.284 200 T C -0.131 174.588 174.700 0.032 0.000 1.009 200 T CA -0.613 61.498 62.100 0.018 0.000 0.907 200 T CB -0.222 68.650 68.868 0.007 0.000 1.120 200 T HN 0.645 nan 8.240 nan 0.000 0.534 201 D N 0.635 121.073 120.400 0.063 0.000 2.567 201 D HA 0.111 4.747 4.640 -0.007 0.000 0.275 201 D C 1.567 177.908 176.300 0.068 0.000 1.195 201 D CA -0.766 53.283 54.000 0.082 0.000 1.087 201 D CB 0.405 41.284 40.800 0.131 0.000 1.165 201 D HN 0.066 nan 8.370 nan 0.000 0.609 202 Q N -0.840 118.987 119.800 0.045 0.000 2.541 202 Q HA -0.149 4.187 4.340 -0.007 0.000 0.215 202 Q C 0.167 175.982 176.000 -0.309 0.000 0.977 202 Q CA 1.132 56.858 55.803 -0.129 0.000 0.934 202 Q CB -0.507 28.111 28.738 -0.200 0.000 0.988 202 Q HN 0.638 nan 8.270 nan 0.000 0.521 203 Y N 0.071 120.431 120.300 0.100 0.000 2.555 203 Y HA 0.494 5.043 4.550 -0.002 0.000 0.259 203 Y C 1.048 177.052 175.900 0.174 0.000 1.179 203 Y CA -0.018 58.188 58.100 0.177 0.000 1.230 203 Y CB 1.186 39.821 38.460 0.292 0.000 1.146 203 Y HN 0.184 nan 8.280 nan 0.000 0.526 204 G N -1.894 106.998 108.800 0.154 0.000 2.725 204 G HA2 0.539 4.495 3.960 -0.007 0.000 0.288 204 G HA3 0.539 4.495 3.960 -0.007 0.000 0.288 204 G C 0.202 175.119 174.900 0.028 0.000 1.399 204 G CA -0.215 44.934 45.100 0.083 0.000 0.859 204 G HN 0.325 nan 8.290 nan 0.000 0.479 205 G N -0.170 108.635 108.800 0.009 0.000 3.597 205 G HA2 0.023 3.979 3.960 -0.007 0.000 0.256 205 G HA3 0.023 3.979 3.960 -0.007 0.000 0.256 205 G C 1.038 175.924 174.900 -0.024 0.000 1.792 205 G CA 0.792 45.886 45.100 -0.011 0.000 1.219 205 G HN 2.304 nan 8.290 nan 0.000 0.577 206 S N 0.575 116.250 115.700 -0.041 0.000 2.584 206 S HA 0.482 4.948 4.470 -0.007 0.000 0.270 206 S C 1.471 176.019 174.600 -0.086 0.000 1.346 206 S CA 0.593 58.749 58.200 -0.073 0.000 1.018 206 S CB 1.780 64.923 63.200 -0.094 0.000 0.899 206 S HN 1.865 nan 8.310 nan 0.000 0.542 207 V N 1.595 121.422 119.914 -0.144 0.000 2.490 207 V HA -0.147 3.969 4.120 -0.007 0.000 0.250 207 V C 2.284 178.254 176.094 -0.207 0.000 1.061 207 V CA 2.451 64.655 62.300 -0.161 0.000 1.064 207 V CB -1.170 30.521 31.823 -0.220 0.000 0.670 207 V HN 0.964 nan 8.190 nan 0.000 0.461 208 E N 0.560 120.558 120.200 -0.336 0.000 2.085 208 E HA -0.200 4.146 4.350 -0.007 0.000 0.194 208 E C 2.031 178.610 176.600 -0.035 0.000 0.994 208 E CA 1.831 58.121 56.400 -0.183 0.000 0.801 208 E CB -0.335 29.264 29.700 -0.170 0.000 0.743 208 E HN 0.597 nan 8.360 nan 0.000 0.453 209 N N 0.162 118.825 118.700 -0.062 0.000 2.171 209 N HA -0.048 4.688 4.740 -0.007 0.000 0.184 209 N C 1.543 177.079 175.510 0.042 0.000 1.021 209 N CA 0.829 53.844 53.050 -0.058 0.000 0.854 209 N CB -0.086 38.367 38.487 -0.056 0.000 0.994 209 N HN 0.081 nan 8.380 nan 0.000 0.426 210 R N 0.368 120.914 120.500 0.076 0.000 2.096 210 R HA 0.068 4.404 4.340 -0.007 0.000 0.235 210 R C 1.665 178.085 176.300 0.199 0.000 1.127 210 R CA 1.236 57.433 56.100 0.162 0.000 0.968 210 R CB -0.177 30.190 30.300 0.113 0.000 0.861 210 R HN 0.161 nan 8.270 nan 0.000 0.440 211 A N 0.647 123.568 122.820 0.167 0.000 2.208 211 A HA -0.015 4.301 4.320 -0.007 0.000 0.209 211 A C 1.928 179.587 177.584 0.125 0.000 1.161 211 A CA 0.139 52.283 52.037 0.178 0.000 0.782 211 A CB -0.258 18.910 19.000 0.280 0.000 0.816 211 A HN 0.176 nan 8.150 nan 0.000 0.477 212 R N -0.508 120.050 120.500 0.096 0.000 2.083 212 R HA -0.175 4.161 4.340 -0.007 0.000 0.237 212 R C 1.990 178.347 176.300 0.095 0.000 1.137 212 R CA 1.924 58.043 56.100 0.032 0.000 0.951 212 R CB -0.402 29.785 30.300 -0.189 0.000 0.851 212 R HN 0.448 nan 8.270 nan 0.000 0.434 213 L N 0.448 121.762 121.223 0.151 0.000 2.017 213 L HA -0.131 4.205 4.340 -0.007 0.000 0.208 213 L C 2.229 179.043 176.870 -0.093 0.000 1.073 213 L CA 1.669 56.506 54.840 -0.006 0.000 0.745 213 L CB -0.721 41.107 42.059 -0.385 0.000 0.894 213 L HN 0.124 nan 8.230 nan 0.000 0.432 214 V N -0.631 119.240 119.914 -0.073 0.000 2.407 214 V HA -0.248 3.868 4.120 -0.007 0.000 0.248 214 V C 2.419 178.452 176.094 -0.102 0.000 1.055 214 V CA 2.049 64.279 62.300 -0.117 0.000 1.049 214 V CB -0.203 31.582 31.823 -0.063 0.000 0.662 214 V HN 0.518 nan 8.190 nan 0.000 0.455 215 L N -0.449 120.748 121.223 -0.043 0.000 2.156 215 L HA -0.098 4.238 4.340 -0.007 0.000 0.208 215 L C 2.557 179.405 176.870 -0.037 0.000 1.095 215 L CA 1.637 56.453 54.840 -0.039 0.000 0.770 215 L CB -0.556 41.494 42.059 -0.015 0.000 0.914 215 L HN 0.369 nan 8.230 nan 0.000 0.439 216 E N -0.265 119.923 120.200 -0.020 0.000 2.077 216 E HA -0.193 4.153 4.350 -0.007 0.000 0.193 216 E C 2.278 178.852 176.600 -0.044 0.000 0.989 216 E CA 1.287 57.682 56.400 -0.008 0.000 0.800 216 E CB -0.047 29.674 29.700 0.035 0.000 0.746 216 E HN 0.252 nan 8.360 nan 0.000 0.452 217 V N 0.810 120.656 119.914 -0.113 0.000 2.295 217 V HA -0.236 3.880 4.120 -0.007 0.000 0.246 217 V C 2.342 178.357 176.094 -0.132 0.000 1.049 217 V CA 1.300 63.492 62.300 -0.181 0.000 1.024 217 V CB -0.363 31.172 31.823 -0.480 0.000 0.648 217 V HN 0.136 nan 8.190 nan 0.000 0.447 218 V N 0.311 120.148 119.914 -0.129 0.000 2.287 218 V HA -0.297 3.819 4.120 -0.007 0.000 0.248 218 V C 2.305 178.372 176.094 -0.046 0.000 1.053 218 V CA 2.362 64.608 62.300 -0.089 0.000 1.027 218 V CB -0.723 31.050 31.823 -0.083 0.000 0.646 218 V HN 0.570 nan 8.190 nan 0.000 0.447 219 D N 0.147 120.527 120.400 -0.033 0.000 2.144 219 D HA -0.100 4.536 4.640 -0.007 0.000 0.200 219 D C 2.223 178.527 176.300 0.006 0.000 0.978 219 D CA 1.590 55.583 54.000 -0.011 0.000 0.833 219 D CB -0.309 40.487 40.800 -0.005 0.000 0.961 219 D HN 0.450 nan 8.370 nan 0.000 0.470 220 A N 0.883 123.709 122.820 0.009 0.000 1.902 220 A HA -0.141 4.175 4.320 -0.007 0.000 0.217 220 A C 2.477 180.092 177.584 0.052 0.000 1.181 220 A CA 2.060 54.117 52.037 0.034 0.000 0.623 220 A CB -0.774 18.253 19.000 0.045 0.000 0.818 220 A HN 0.242 nan 8.150 nan 0.000 0.443 221 V N -3.121 116.821 119.914 0.047 0.000 2.591 221 V HA -0.179 3.937 4.120 -0.007 0.000 0.249 221 V C 2.239 178.385 176.094 0.087 0.000 1.053 221 V CA 1.676 64.024 62.300 0.080 0.000 1.068 221 V CB -1.588 30.281 31.823 0.076 0.000 0.689 221 V HN 0.523 nan 8.190 nan 0.000 0.462 222 C N 1.226 120.550 119.300 0.040 0.000 2.429 222 C HA -0.085 4.371 4.460 -0.007 0.000 0.277 222 C C 2.825 177.851 174.990 0.061 0.000 1.262 222 C CA 1.514 60.550 59.018 0.030 0.000 1.733 222 C CB -1.628 26.109 27.740 -0.004 0.000 2.010 222 C HN 0.683 nan 8.230 nan 0.000 0.483 223 N N 0.722 119.455 118.700 0.055 0.000 2.142 223 N HA -0.134 4.602 4.740 -0.007 0.000 0.186 223 N C 1.740 177.301 175.510 0.085 0.000 1.023 223 N CA 1.349 54.434 53.050 0.059 0.000 0.852 223 N CB -0.497 38.015 38.487 0.042 0.000 0.998 223 N HN 0.589 nan 8.380 nan 0.000 0.424 224 E N -0.213 120.047 120.200 0.100 0.000 2.077 224 E HA -0.142 4.204 4.350 -0.007 0.000 0.193 224 E C 1.249 177.950 176.600 0.169 0.000 0.989 224 E CA 1.162 57.625 56.400 0.105 0.000 0.800 224 E CB -0.017 29.742 29.700 0.098 0.000 0.746 224 E HN 0.338 nan 8.360 nan 0.000 0.452 225 W N -0.150 121.150 121.300 0.001 0.000 4.462 225 W HA 0.468 5.123 4.660 -0.007 0.000 0.415 225 W C -0.306 176.209 176.519 -0.006 0.000 3.429 225 W CA 1.015 58.360 57.345 -0.001 0.000 1.207 225 W CB -0.149 29.310 29.460 -0.003 0.000 2.118 225 W HN -0.022 nan 8.180 nan 0.000 0.361 226 S N -1.110 114.672 115.700 0.137 0.000 2.567 226 S HA 0.561 5.027 4.470 -0.007 0.000 0.270 226 S C 0.091 174.610 174.600 -0.134 0.000 1.152 226 S CA -0.146 58.041 58.200 -0.022 0.000 0.835 226 S CB 1.148 64.322 63.200 -0.043 0.000 1.115 226 S HN 0.683 nan 8.310 nan 0.000 0.459 227 A N 1.235 124.000 122.820 -0.093 0.000 1.978 227 A HA -0.099 4.217 4.320 -0.007 0.000 0.220 227 A C 1.620 179.110 177.584 -0.155 0.000 1.170 227 A CA 2.052 54.027 52.037 -0.104 0.000 0.636 227 A CB -1.154 17.805 19.000 -0.069 0.000 0.810 227 A HN 1.001 nan 8.150 nan 0.000 0.448 228 D N -1.386 118.909 120.400 -0.175 0.000 2.371 228 D HA -0.071 4.565 4.640 -0.007 0.000 0.234 228 D C 1.253 177.376 176.300 -0.295 0.000 1.049 228 D CA 0.304 54.193 54.000 -0.186 0.000 0.907 228 D CB -0.231 40.484 40.800 -0.141 0.000 0.891 228 D HN 0.318 nan 8.370 nan 0.000 0.531 229 R N -0.099 120.133 120.500 -0.446 0.000 2.437 229 R HA 0.239 4.575 4.340 -0.007 0.000 0.257 229 R C -0.021 176.007 176.300 -0.454 0.000 0.927 229 R CA -0.270 55.427 56.100 -0.671 0.000 1.078 229 R CB 1.048 30.436 30.300 -1.519 0.000 1.161 229 R HN 0.191 nan 8.270 nan 0.000 0.529 230 I N 0.645 121.023 120.570 -0.321 0.000 2.378 230 I HA 0.395 4.560 4.170 -0.007 0.000 0.291 230 I C 0.684 176.554 176.117 -0.411 0.000 0.992 230 I CA -0.786 60.344 61.300 -0.283 0.000 1.154 230 I CB 1.232 39.125 38.000 -0.178 0.000 1.315 230 I HN -0.064 nan 8.210 nan 0.000 0.448 231 G N 5.930 114.335 108.800 -0.659 0.000 2.537 231 G HA2 0.810 4.766 3.960 -0.007 0.000 0.323 231 G HA3 0.810 4.766 3.960 -0.007 0.000 0.323 231 G C -1.303 173.249 174.900 -0.580 0.000 1.207 231 G CA -0.566 43.831 45.100 -1.171 0.000 0.976 231 G HN 0.536 nan 8.290 nan 0.000 0.487 232 I N -0.411 119.919 120.570 -0.400 0.000 2.656 232 I HA 0.563 4.729 4.170 -0.007 0.000 0.292 232 I C -0.688 175.393 176.117 -0.060 0.000 1.144 232 I CA -1.053 60.141 61.300 -0.176 0.000 1.038 232 I CB 2.120 40.026 38.000 -0.157 0.000 1.244 232 I HN 0.486 nan 8.210 nan 0.000 0.420 233 R N 6.712 127.161 120.500 -0.085 0.000 2.346 233 R HA 0.747 5.083 4.340 -0.007 0.000 0.311 233 R C -1.426 174.754 176.300 -0.200 0.000 0.983 233 R CA -0.530 55.462 56.100 -0.179 0.000 0.880 233 R CB 1.586 31.649 30.300 -0.395 0.000 1.100 233 R HN 0.508 nan 8.270 nan 0.000 0.453 234 V N 0.608 120.384 119.914 -0.229 0.000 2.962 234 V HA 0.664 4.780 4.120 -0.007 0.000 0.313 234 V C -0.542 175.352 176.094 -0.333 0.000 1.099 234 V CA -0.768 61.381 62.300 -0.252 0.000 0.971 234 V CB 2.154 33.885 31.823 -0.153 0.000 1.028 234 V HN 0.830 nan 8.190 nan 0.000 0.430 235 S N 1.319 116.725 115.700 -0.490 0.000 2.112 235 S HA 0.515 4.981 4.470 -0.007 0.000 0.151 235 S C -2.103 172.289 174.600 -0.347 0.000 1.723 235 S CA -0.776 57.054 58.200 -0.616 0.000 1.263 235 S CB 1.186 63.564 63.200 -1.371 0.000 1.194 235 S HN 0.790 nan 8.310 nan 0.000 0.419 236 P HA 0.355 nan 4.420 nan 0.000 0.261 236 P C -0.339 177.022 177.300 0.102 0.000 1.268 236 P CA 0.008 63.135 63.100 0.045 0.000 0.833 236 P CB 0.293 32.023 31.700 0.051 0.000 1.231 237 I N 0.246 120.919 120.570 0.171 0.000 2.418 237 I HA 0.544 4.710 4.170 -0.007 0.000 0.287 237 I C 0.934 177.257 176.117 0.345 0.000 1.008 237 I CA -0.124 61.236 61.300 0.100 0.000 1.104 237 I CB 0.713 38.596 38.000 -0.195 0.000 1.264 237 I HN 0.152 nan 8.210 nan 0.000 0.438 238 G N 5.311 114.246 108.800 0.225 0.000 2.582 238 G HA2 -0.111 3.845 3.960 -0.007 0.000 0.222 238 G HA3 -0.111 3.845 3.960 -0.007 0.000 0.222 238 G C -0.655 174.361 174.900 0.193 0.000 1.311 238 G CA -0.852 44.346 45.100 0.164 0.000 0.915 238 G HN 0.563 nan 8.290 nan 0.000 0.528 239 T N 0.471 114.981 114.554 -0.074 0.000 2.829 239 T HA 0.688 5.034 4.350 -0.007 0.000 0.280 239 T C -1.090 173.416 174.700 -0.324 0.000 0.999 239 T CA -0.048 62.037 62.100 -0.024 0.000 0.983 239 T CB 1.178 70.017 68.868 -0.048 0.000 0.968 239 T HN 0.605 nan 8.240 nan 0.000 0.446 240 F N 1.734 121.766 119.950 0.137 0.000 2.562 240 F HA 0.366 4.889 4.527 -0.007 0.000 0.319 240 F C 0.725 176.572 175.800 0.079 0.000 1.154 240 F CA -0.925 57.157 58.000 0.136 0.000 0.931 240 F CB 1.682 40.844 39.000 0.269 0.000 1.198 240 F HN 0.557 nan 8.300 nan 0.000 0.444 241 Q N 2.471 122.358 119.800 0.145 0.000 2.435 241 Q HA -0.349 3.987 4.340 -0.007 0.000 0.312 241 Q C 0.051 176.076 176.000 0.041 0.000 1.333 241 Q CA 0.943 56.794 55.803 0.080 0.000 0.883 241 Q CB -1.294 27.483 28.738 0.065 0.000 1.170 241 Q HN 0.924 nan 8.270 nan 0.000 0.443 242 N N -2.575 116.144 118.700 0.033 0.000 2.828 242 N HA -0.168 4.568 4.740 -0.007 0.000 0.248 242 N C -1.037 174.472 175.510 -0.002 0.000 1.044 242 N CA 1.191 54.246 53.050 0.008 0.000 0.851 242 N CB -0.404 38.080 38.487 -0.005 0.000 1.136 242 N HN 0.256 nan 8.380 nan 0.000 0.572 243 V N 1.491 121.417 119.914 0.021 0.000 2.328 243 V HA 0.286 4.402 4.120 -0.007 0.000 0.278 243 V C 0.312 176.438 176.094 0.053 0.000 1.021 243 V CA -0.666 61.609 62.300 -0.041 0.000 0.838 243 V CB 1.257 32.958 31.823 -0.203 0.000 0.999 243 V HN 0.262 nan 8.190 nan 0.000 0.447 244 D N 3.560 123.977 120.400 0.029 0.000 2.451 244 D HA 0.152 4.788 4.640 -0.007 0.000 0.259 244 D C 0.390 176.747 176.300 0.095 0.000 1.201 244 D CA -0.671 53.380 54.000 0.085 0.000 1.028 244 D CB 0.646 41.471 40.800 0.042 0.000 1.095 244 D HN 0.252 nan 8.370 nan 0.000 0.539 245 N N -0.872 117.906 118.700 0.131 0.000 2.234 245 N HA 0.291 5.027 4.740 -0.007 0.000 0.227 245 N C 0.447 175.999 175.510 0.071 0.000 1.151 245 N CA 0.458 53.592 53.050 0.140 0.000 0.865 245 N CB 0.712 39.312 38.487 0.188 0.000 1.066 245 N HN 0.751 nan 8.380 nan 0.000 0.515 246 G N 2.216 111.040 108.800 0.040 0.000 2.760 246 G HA2 -0.200 3.756 3.960 -0.007 0.000 0.246 246 G HA3 -0.200 3.756 3.960 -0.007 0.000 0.246 246 G C -2.064 172.842 174.900 0.010 0.000 1.359 246 G CA -0.558 44.553 45.100 0.018 0.000 0.861 246 G HN 0.070 nan 8.290 nan 0.000 0.541 247 P HA 0.102 nan 4.420 nan 0.000 0.249 247 P C 0.472 177.767 177.300 -0.008 0.000 1.229 247 P CA 0.790 63.887 63.100 -0.005 0.000 0.788 247 P CB 0.029 31.725 31.700 -0.007 0.000 1.072 248 N N 0.112 118.810 118.700 -0.004 0.000 2.610 248 N HA 0.032 4.768 4.740 -0.007 0.000 0.307 248 N C 1.140 176.649 175.510 -0.001 0.000 1.813 248 N CA -0.254 52.793 53.050 -0.004 0.000 0.901 248 N CB 0.326 38.812 38.487 -0.002 0.000 1.354 248 N HN 0.187 nan 8.380 nan 0.000 0.491 249 E N 0.567 120.758 120.200 -0.016 0.000 2.077 249 E HA -0.295 4.051 4.350 -0.007 0.000 0.193 249 E C 1.449 178.018 176.600 -0.052 0.000 0.989 249 E CA 1.109 57.498 56.400 -0.018 0.000 0.800 249 E CB 0.075 29.758 29.700 -0.028 0.000 0.746 249 E HN 0.533 nan 8.360 nan 0.000 0.452 250 E N 1.144 121.281 120.200 -0.106 0.000 2.047 250 E HA -0.177 4.169 4.350 -0.007 0.000 0.191 250 E C 2.168 178.808 176.600 0.067 0.000 0.987 250 E CA 1.151 57.483 56.400 -0.113 0.000 0.799 250 E CB -0.214 29.390 29.700 -0.160 0.000 0.752 250 E HN 0.345 nan 8.360 nan 0.000 0.449 251 A N 1.221 124.073 122.820 0.054 0.000 1.908 251 A HA -0.235 4.081 4.320 -0.007 0.000 0.218 251 A C 1.844 179.499 177.584 0.118 0.000 1.181 251 A CA 2.047 54.134 52.037 0.085 0.000 0.627 251 A CB -0.672 18.359 19.000 0.051 0.000 0.818 251 A HN 0.312 nan 8.150 nan 0.000 0.445 252 D N -0.181 120.276 120.400 0.094 0.000 2.144 252 D HA 0.011 4.647 4.640 -0.007 0.000 0.200 252 D C 2.205 178.613 176.300 0.179 0.000 0.978 252 D CA 1.363 55.441 54.000 0.130 0.000 0.833 252 D CB -0.381 40.471 40.800 0.087 0.000 0.961 252 D HN 0.427 nan 8.370 nan 0.000 0.470 253 A N 0.501 123.409 122.820 0.146 0.000 1.902 253 A HA -0.112 4.204 4.320 -0.007 0.000 0.217 253 A C 2.319 179.995 177.584 0.154 0.000 1.181 253 A CA 0.884 53.018 52.037 0.161 0.000 0.623 253 A CB -0.728 18.398 19.000 0.210 0.000 0.818 253 A HN 0.216 nan 8.150 nan 0.000 0.443 254 L N -2.031 119.299 121.223 0.178 0.000 2.093 254 L HA -0.173 4.163 4.340 -0.007 0.000 0.208 254 L C 2.574 179.498 176.870 0.090 0.000 1.085 254 L CA 1.621 56.530 54.840 0.116 0.000 0.755 254 L CB -0.686 41.448 42.059 0.126 0.000 0.904 254 L HN 0.610 nan 8.230 nan 0.000 0.435 255 Y N 0.919 121.245 120.300 0.044 0.000 2.097 255 Y HA -0.326 4.219 4.550 -0.007 0.000 0.282 255 Y C 2.408 178.325 175.900 0.028 0.000 1.152 255 Y CA 1.878 59.998 58.100 0.032 0.000 1.136 255 Y CB -0.356 38.121 38.460 0.029 0.000 0.975 255 Y HN 0.045 nan 8.280 nan 0.000 0.498 256 L N 0.520 121.698 121.223 -0.076 0.000 2.042 256 L HA -0.197 4.139 4.340 -0.007 0.000 0.210 256 L C 2.236 179.004 176.870 -0.171 0.000 1.076 256 L CA 1.887 56.631 54.840 -0.160 0.000 0.749 256 L CB -0.889 41.183 42.059 0.023 0.000 0.893 256 L HN 0.418 nan 8.230 nan 0.000 0.432 257 I N -0.679 119.832 120.570 -0.098 0.000 2.252 257 I HA -0.262 3.904 4.170 -0.007 0.000 0.245 257 I C 2.418 178.509 176.117 -0.044 0.000 1.102 257 I CA 1.278 62.527 61.300 -0.085 0.000 1.385 257 I CB -0.352 37.593 38.000 -0.092 0.000 1.064 257 I HN 0.356 nan 8.210 nan 0.000 0.414 258 E N 0.447 120.593 120.200 -0.090 0.000 2.077 258 E HA -0.215 4.131 4.350 -0.007 0.000 0.193 258 E C 2.103 178.634 176.600 -0.114 0.000 0.989 258 E CA 0.944 57.297 56.400 -0.079 0.000 0.800 258 E CB 0.016 29.672 29.700 -0.073 0.000 0.746 258 E HN 0.411 nan 8.360 nan 0.000 0.452 259 E N 0.711 120.762 120.200 -0.248 0.000 2.077 259 E HA -0.155 4.191 4.350 -0.007 0.000 0.193 259 E C 2.323 178.865 176.600 -0.098 0.000 0.989 259 E CA 0.652 56.917 56.400 -0.225 0.000 0.800 259 E CB -0.243 29.225 29.700 -0.387 0.000 0.746 259 E HN 0.303 nan 8.360 nan 0.000 0.452 260 L N 0.629 121.815 121.223 -0.062 0.000 2.042 260 L HA -0.197 4.139 4.340 -0.007 0.000 0.210 260 L C 2.560 179.500 176.870 0.117 0.000 1.076 260 L CA 1.254 56.113 54.840 0.032 0.000 0.749 260 L CB -0.594 41.486 42.059 0.035 0.000 0.893 260 L HN 0.064 nan 8.230 nan 0.000 0.432 261 A N 0.106 123.008 122.820 0.136 0.000 1.978 261 A HA -0.224 4.092 4.320 -0.007 0.000 0.220 261 A C 2.281 179.864 177.584 -0.001 0.000 1.170 261 A CA 1.666 53.724 52.037 0.035 0.000 0.636 261 A CB -0.369 18.616 19.000 -0.024 0.000 0.810 261 A HN 0.369 nan 8.150 nan 0.000 0.448 262 K N -0.960 119.441 120.400 0.002 0.000 2.280 262 K HA -0.097 4.219 4.320 -0.007 0.000 0.202 262 K C 1.820 178.410 176.600 -0.017 0.000 1.047 262 K CA 1.238 57.520 56.287 -0.008 0.000 0.942 262 K CB -0.074 32.415 32.500 -0.018 0.000 0.739 262 K HN 0.222 nan 8.250 nan 0.000 0.457 263 R N -0.296 120.195 120.500 -0.015 0.000 2.297 263 R HA 0.060 4.396 4.340 -0.007 0.000 0.197 263 R C 0.821 177.101 176.300 -0.034 0.000 0.943 263 R CA 0.619 56.706 56.100 -0.021 0.000 1.038 263 R CB 0.041 30.331 30.300 -0.018 0.000 0.957 263 R HN 0.329 nan 8.270 nan 0.000 0.484 264 G N 1.809 110.579 108.800 -0.050 0.000 2.273 264 G HA2 -0.294 3.662 3.960 -0.007 0.000 0.280 264 G HA3 -0.294 3.662 3.960 -0.007 0.000 0.280 264 G C 0.320 175.173 174.900 -0.077 0.000 1.047 264 G CA 0.559 45.608 45.100 -0.084 0.000 0.869 264 G HN 0.481 nan 8.290 nan 0.000 0.502 265 I N -3.117 117.432 120.570 -0.035 0.000 3.004 265 I HA 0.638 4.803 4.170 -0.007 0.000 0.287 265 I C 1.607 177.728 176.117 0.006 0.000 1.144 265 I CA -0.205 61.083 61.300 -0.020 0.000 1.353 265 I CB 0.513 38.520 38.000 0.010 0.000 1.417 265 I HN 0.151 nan 8.210 nan 0.000 0.602 266 A N 3.443 126.242 122.820 -0.036 0.000 1.877 266 A HA -0.005 4.311 4.320 -0.007 0.000 0.216 266 A C 0.672 178.398 177.584 0.237 0.000 1.186 266 A CA 1.885 53.940 52.037 0.030 0.000 0.620 266 A CB -0.654 18.332 19.000 -0.024 0.000 0.822 266 A HN 0.966 nan 8.150 nan 0.000 0.443 267 Y N -4.412 115.984 120.300 0.160 0.000 2.624 267 Y HA 0.647 5.193 4.550 -0.006 0.000 0.334 267 Y C -1.510 174.420 175.900 0.051 0.000 1.155 267 Y CA -2.418 55.797 58.100 0.191 0.000 1.046 267 Y CB 0.652 39.159 38.460 0.078 0.000 1.316 267 Y HN 0.113 nan 8.280 nan 0.000 0.457 268 L N 3.571 124.871 121.223 0.128 0.000 2.319 268 L HA 0.505 4.841 4.340 -0.007 0.000 0.281 268 L C -1.344 175.563 176.870 0.061 0.000 1.005 268 L CA -0.351 54.361 54.840 -0.213 0.000 0.828 268 L CB 1.025 42.499 42.059 -0.975 0.000 1.227 268 L HN 0.938 nan 8.230 nan 0.000 0.415 269 H N 6.094 125.187 119.070 0.038 0.000 2.581 269 H HA 0.494 5.047 4.556 -0.006 0.000 0.308 269 H C -1.054 174.227 175.328 -0.079 0.000 1.040 269 H CA -0.911 55.126 56.048 -0.019 0.000 1.231 269 H CB 0.953 30.759 29.762 0.072 0.000 1.396 269 H HN 0.613 nan 8.280 nan 0.000 0.467 270 M N 4.238 123.932 119.600 0.157 0.000 2.061 270 M HA 0.106 4.582 4.480 -0.007 0.000 0.346 270 M C 0.004 176.330 176.300 0.043 0.000 1.112 270 M CA -0.473 54.872 55.300 0.076 0.000 1.021 270 M CB 1.629 34.330 32.600 0.167 0.000 1.530 270 M HN 0.424 nan 8.290 nan 0.000 0.437 271 S N 2.755 118.413 115.700 -0.070 0.000 2.400 271 S HA 0.155 4.621 4.470 -0.007 0.000 0.295 271 S C 0.791 175.476 174.600 0.143 0.000 1.113 271 S CA -0.378 57.827 58.200 0.009 0.000 1.064 271 S CB 0.280 63.463 63.200 -0.028 0.000 0.990 271 S HN 0.747 nan 8.310 nan 0.000 0.502 272 E N 2.792 123.080 120.200 0.147 0.000 2.318 272 E HA 0.081 4.427 4.350 -0.007 0.000 0.193 272 E C 0.499 177.308 176.600 0.347 0.000 0.998 272 E CA 0.203 56.636 56.400 0.056 0.000 0.859 272 E CB 0.483 29.944 29.700 -0.399 0.000 0.812 272 E HN 0.594 nan 8.360 nan 0.000 0.492 273 T N 0.729 115.532 114.554 0.415 0.000 2.886 273 T HA 0.123 4.469 4.350 -0.007 0.000 0.330 273 T C -1.777 173.091 174.700 0.280 0.000 1.488 273 T CA -1.006 61.247 62.100 0.254 0.000 1.054 273 T CB 1.455 70.385 68.868 0.102 0.000 1.348 273 T HN 0.060 nan 8.240 nan 0.000 0.489 274 D N 2.366 122.749 120.400 -0.029 0.000 2.447 274 D HA 0.235 4.871 4.640 -0.007 0.000 0.265 274 D C 1.672 177.998 176.300 0.043 0.000 1.250 274 D CA -0.607 53.404 54.000 0.019 0.000 1.046 274 D CB 0.192 40.929 40.800 -0.106 0.000 1.095 274 D HN 0.505 nan 8.370 nan 0.000 0.555 275 L N -0.754 120.506 121.223 0.063 0.000 2.275 275 L HA -0.018 4.318 4.340 -0.007 0.000 0.215 275 L C 2.222 179.126 176.870 0.057 0.000 1.119 275 L CA 1.216 56.107 54.840 0.085 0.000 0.790 275 L CB -0.611 41.519 42.059 0.119 0.000 0.919 275 L HN 0.527 nan 8.230 nan 0.000 0.443 276 A N -0.100 122.734 122.820 0.025 0.000 2.208 276 A HA 0.392 4.708 4.320 -0.007 0.000 0.209 276 A C 1.309 178.893 177.584 0.001 0.000 1.161 276 A CA 0.695 52.740 52.037 0.013 0.000 0.782 276 A CB -0.323 18.677 19.000 0.001 0.000 0.816 276 A HN 0.466 nan 8.150 nan 0.000 0.477 277 G N -2.571 106.226 108.800 -0.005 0.000 2.796 277 G HA2 0.436 4.392 3.960 -0.007 0.000 0.571 277 G HA3 0.436 4.392 3.960 -0.007 0.000 0.571 277 G C 0.265 175.150 174.900 -0.025 0.000 1.370 277 G CA -0.356 44.742 45.100 -0.003 0.000 0.856 277 G HN 2.114 nan 8.290 nan 0.000 0.538 278 G N -1.827 106.969 108.800 -0.008 0.000 2.325 278 G HA2 0.770 4.726 3.960 -0.007 0.000 0.295 278 G HA3 0.770 4.726 3.960 -0.007 0.000 0.295 278 G C -0.348 174.564 174.900 0.020 0.000 1.274 278 G CA 0.537 45.634 45.100 -0.006 0.000 0.857 278 G HN 2.144 nan 8.290 nan 0.000 0.499 279 K N 0.905 121.323 120.400 0.030 0.000 2.448 279 K HA 0.524 4.840 4.320 -0.007 0.000 0.278 279 K C -1.979 174.676 176.600 0.092 0.000 1.009 279 K CA -0.693 55.623 56.287 0.048 0.000 0.995 279 K CB 0.254 32.777 32.500 0.039 0.000 0.917 279 K HN 0.661 nan 8.250 nan 0.000 0.481 280 P HA 0.084 nan 4.420 nan 0.000 0.272 280 P C -0.470 176.980 177.300 0.249 0.000 1.223 280 P CA -0.521 62.651 63.100 0.119 0.000 0.784 280 P CB 0.133 31.869 31.700 0.061 0.000 0.923 281 Y N 0.407 120.755 120.300 0.080 0.000 2.712 281 Y HA 0.003 4.549 4.550 -0.007 0.000 0.333 281 Y C 1.711 177.683 175.900 0.120 0.000 1.225 281 Y CA -0.491 57.691 58.100 0.137 0.000 1.499 281 Y CB -0.350 38.251 38.460 0.235 0.000 1.288 281 Y HN 0.337 nan 8.280 nan 0.000 0.575 282 S N 1.879 117.721 115.700 0.236 0.000 2.585 282 S HA 0.094 4.560 4.470 -0.007 0.000 0.273 282 S C 0.969 175.687 174.600 0.197 0.000 1.339 282 S CA -0.608 57.695 58.200 0.172 0.000 1.028 282 S CB 0.935 64.206 63.200 0.119 0.000 0.906 282 S HN 0.731 nan 8.310 nan 0.000 0.528 283 E N 1.516 121.793 120.200 0.130 0.000 2.110 283 E HA -0.149 4.197 4.350 -0.007 0.000 0.193 283 E C 2.318 178.972 176.600 0.089 0.000 0.988 283 E CA 1.192 57.652 56.400 0.101 0.000 0.804 283 E CB -0.412 29.327 29.700 0.066 0.000 0.745 283 E HN 0.856 nan 8.360 nan 0.000 0.458 284 A N 1.058 123.935 122.820 0.095 0.000 1.877 284 A HA -0.204 4.112 4.320 -0.007 0.000 0.216 284 A C 1.957 179.604 177.584 0.105 0.000 1.186 284 A CA 1.169 53.256 52.037 0.083 0.000 0.620 284 A CB -0.726 18.321 19.000 0.080 0.000 0.822 284 A HN 0.340 nan 8.150 nan 0.000 0.443 285 F N 0.897 120.844 119.950 -0.006 0.000 2.102 285 F HA -0.161 4.362 4.527 -0.007 0.000 0.298 285 F C 2.385 178.179 175.800 -0.010 0.000 1.105 285 F CA 1.829 59.805 58.000 -0.040 0.000 1.239 285 F CB -0.345 38.580 39.000 -0.124 0.000 0.991 285 F HN 0.128 nan 8.300 nan 0.000 0.474 286 R N -0.341 120.123 120.500 -0.061 0.000 2.105 286 R HA -0.237 4.099 4.340 -0.007 0.000 0.239 286 R C 2.206 178.428 176.300 -0.130 0.000 1.135 286 R CA 1.649 57.684 56.100 -0.108 0.000 0.967 286 R CB -0.678 29.663 30.300 0.068 0.000 0.861 286 R HN 0.320 nan 8.270 nan 0.000 0.442 287 Q N 1.386 121.147 119.800 -0.065 0.000 2.079 287 Q HA -0.122 4.214 4.340 -0.007 0.000 0.200 287 Q C 1.546 177.499 176.000 -0.079 0.000 0.974 287 Q CA 1.729 57.503 55.803 -0.048 0.000 0.840 287 Q CB 0.072 28.805 28.738 -0.008 0.000 0.898 287 Q HN 0.204 nan 8.270 nan 0.000 0.430 288 K N -0.961 119.371 120.400 -0.113 0.000 2.097 288 K HA -0.082 4.234 4.320 -0.007 0.000 0.206 288 K C 1.997 178.489 176.600 -0.180 0.000 1.049 288 K CA 1.377 57.596 56.287 -0.113 0.000 0.933 288 K CB -0.086 32.371 32.500 -0.072 0.000 0.717 288 K HN 0.055 nan 8.250 nan 0.000 0.442 289 V N 1.165 120.876 119.914 -0.337 0.000 2.307 289 V HA -0.214 3.902 4.120 -0.007 0.000 0.245 289 V C 2.328 178.339 176.094 -0.138 0.000 1.045 289 V CA 1.674 63.792 62.300 -0.303 0.000 1.024 289 V CB -0.403 31.144 31.823 -0.459 0.000 0.651 289 V HN 0.218 nan 8.190 nan 0.000 0.449 290 R N 1.334 121.769 120.500 -0.108 0.000 2.096 290 R HA -0.196 4.140 4.340 -0.007 0.000 0.235 290 R C 2.254 178.539 176.300 -0.026 0.000 1.127 290 R CA 2.090 58.168 56.100 -0.037 0.000 0.968 290 R CB -0.588 29.698 30.300 -0.024 0.000 0.861 290 R HN 0.795 nan 8.270 nan 0.000 0.440 291 E N -0.680 119.503 120.200 -0.028 0.000 2.347 291 E HA -0.159 4.187 4.350 -0.007 0.000 0.196 291 E C 1.567 178.167 176.600 0.000 0.000 1.008 291 E CA 0.826 57.234 56.400 0.015 0.000 0.852 291 E CB -0.069 29.643 29.700 0.020 0.000 0.783 291 E HN 0.292 nan 8.360 nan 0.000 0.505 292 R N -0.796 119.650 120.500 -0.090 0.000 2.265 292 R HA 0.199 4.535 4.340 -0.007 0.000 0.194 292 R C -0.271 175.785 176.300 -0.407 0.000 0.931 292 R CA 0.069 56.082 56.100 -0.145 0.000 1.032 292 R CB 0.326 30.587 30.300 -0.064 0.000 0.980 292 R HN 0.087 nan 8.270 nan 0.000 0.497 293 F N 0.547 120.140 119.950 -0.594 0.000 2.482 293 F HA 0.297 4.820 4.527 -0.007 0.000 0.331 293 F C 0.314 175.751 175.800 -0.605 0.000 1.115 293 F CA -0.970 56.684 58.000 -0.577 0.000 0.955 293 F CB 1.183 40.026 39.000 -0.263 0.000 1.136 293 F HN -0.006 nan 8.300 nan 0.000 0.452 294 H N 3.841 122.486 119.070 -0.709 0.000 2.581 294 H HA 0.334 4.886 4.556 -0.007 0.000 0.275 294 H C 0.725 175.752 175.328 -0.502 0.000 1.126 294 H CA 0.191 55.971 56.048 -0.447 0.000 1.097 294 H CB 0.325 29.907 29.762 -0.300 0.000 1.626 294 H HN 0.671 nan 8.280 nan 0.000 0.565 295 G N 0.406 108.709 108.800 -0.829 0.000 2.795 295 G HA2 0.384 4.340 3.960 -0.007 0.000 0.267 295 G HA3 0.384 4.340 3.960 -0.007 0.000 0.267 295 G C -0.390 174.596 174.900 0.144 0.000 1.362 295 G CA -0.486 44.444 45.100 -0.284 0.000 1.048 295 G HN 0.048 nan 8.290 nan 0.000 0.547 296 V N 0.356 120.416 119.914 0.244 0.000 2.655 296 V HA 0.193 4.309 4.120 -0.007 0.000 0.300 296 V C 0.134 176.379 176.094 0.251 0.000 1.044 296 V CA 0.377 62.792 62.300 0.192 0.000 1.095 296 V CB 0.856 32.760 31.823 0.136 0.000 0.952 296 V HN 0.353 nan 8.190 nan 0.000 0.485 297 I N 6.027 126.651 120.570 0.090 0.000 2.378 297 I HA 0.462 4.628 4.170 -0.007 0.000 0.291 297 I C -0.404 175.623 176.117 -0.149 0.000 0.992 297 I CA -0.280 61.016 61.300 -0.006 0.000 1.154 297 I CB 1.559 39.559 38.000 0.001 0.000 1.315 297 I HN 0.414 nan 8.210 nan 0.000 0.448 298 I N 5.373 125.813 120.570 -0.218 0.000 2.362 298 I HA 0.438 4.604 4.170 -0.007 0.000 0.289 298 I C 0.648 176.583 176.117 -0.303 0.000 0.994 298 I CA -0.395 60.654 61.300 -0.419 0.000 1.158 298 I CB 1.676 39.259 38.000 -0.694 0.000 1.315 298 I HN 0.591 nan 8.210 nan 0.000 0.451 299 G N 4.386 112.937 108.800 -0.416 0.000 2.389 299 G HA2 0.780 4.736 3.960 -0.007 0.000 0.317 299 G HA3 0.780 4.736 3.960 -0.007 0.000 0.317 299 G C -0.936 173.547 174.900 -0.694 0.000 1.137 299 G CA -0.357 44.500 45.100 -0.405 0.000 0.870 299 G HN 0.793 nan 8.290 nan 0.000 0.496 300 A N -0.085 122.554 122.820 -0.302 0.000 2.594 300 A HA 0.972 5.288 4.320 -0.007 0.000 0.295 300 A C -0.062 177.619 177.584 0.162 0.000 1.071 300 A CA -0.075 51.862 52.037 -0.167 0.000 0.685 300 A CB 1.609 20.651 19.000 0.069 0.000 1.285 300 A HN 2.527 nan 8.150 nan 0.000 0.405 301 G N -0.085 108.860 108.800 0.241 0.000 2.673 301 G HA2 0.562 4.518 3.960 -0.007 0.000 0.566 301 G HA3 0.562 4.518 3.960 -0.007 0.000 0.566 301 G C 0.598 175.645 174.900 0.245 0.000 1.170 301 G CA 0.819 46.064 45.100 0.242 0.000 1.242 301 G HN 2.640 nan 8.290 nan 0.000 0.568 302 A N 0.258 123.209 122.820 0.218 0.000 2.783 302 A HA -0.159 4.157 4.320 -0.007 0.000 0.292 302 A C 0.684 178.377 177.584 0.180 0.000 1.495 302 A CA 1.694 53.837 52.037 0.177 0.000 0.787 302 A CB -2.110 16.950 19.000 0.100 0.000 1.017 302 A HN 2.030 nan 8.150 nan 0.000 0.516 303 Y N 0.362 120.714 120.300 0.086 0.000 2.330 303 Y HA 0.437 4.983 4.550 -0.007 0.000 0.341 303 Y C 1.605 177.663 175.900 0.265 0.000 1.278 303 Y CA 1.088 59.241 58.100 0.089 0.000 1.453 303 Y CB 0.626 39.021 38.460 -0.108 0.000 1.342 303 Y HN 0.698 nan 8.280 nan 0.000 0.590 304 T N -2.060 112.692 114.554 0.331 0.000 2.942 304 T HA 0.644 4.990 4.350 -0.007 0.000 0.289 304 T C 0.848 175.778 174.700 0.383 0.000 1.044 304 T CA -0.430 61.853 62.100 0.305 0.000 1.023 304 T CB 1.588 70.529 68.868 0.122 0.000 1.123 304 T HN 0.671 nan 8.240 nan 0.000 0.512 305 A N 0.314 123.306 122.820 0.286 0.000 1.908 305 A HA -0.111 4.205 4.320 -0.007 0.000 0.218 305 A C 2.194 179.865 177.584 0.145 0.000 1.181 305 A CA 2.129 54.311 52.037 0.240 0.000 0.627 305 A CB -1.185 17.890 19.000 0.126 0.000 0.818 305 A HN 1.040 nan 8.150 nan 0.000 0.445 306 E N -0.213 120.048 120.200 0.103 0.000 2.077 306 E HA -0.251 4.095 4.350 -0.007 0.000 0.193 306 E C 2.107 178.737 176.600 0.050 0.000 0.989 306 E CA 1.560 57.996 56.400 0.061 0.000 0.800 306 E CB -0.150 29.575 29.700 0.041 0.000 0.746 306 E HN 0.637 nan 8.360 nan 0.000 0.452 307 K N 0.066 120.496 120.400 0.050 0.000 2.057 307 K HA -0.141 4.175 4.320 -0.007 0.000 0.206 307 K C 2.054 178.695 176.600 0.069 0.000 1.050 307 K CA 1.088 57.370 56.287 -0.008 0.000 0.935 307 K CB -0.179 32.225 32.500 -0.159 0.000 0.715 307 K HN 0.161 nan 8.250 nan 0.000 0.439 308 A N 1.836 124.770 122.820 0.190 0.000 1.883 308 A HA -0.185 4.131 4.320 -0.007 0.000 0.217 308 A C 1.946 179.548 177.584 0.031 0.000 1.186 308 A CA 1.653 53.781 52.037 0.151 0.000 0.624 308 A CB -0.514 18.525 19.000 0.065 0.000 0.822 308 A HN 0.385 nan 8.150 nan 0.000 0.444 309 E N -0.174 120.036 120.200 0.016 0.000 2.085 309 E HA -0.244 4.102 4.350 -0.007 0.000 0.194 309 E C 1.734 178.332 176.600 -0.003 0.000 0.994 309 E CA 1.661 58.054 56.400 -0.013 0.000 0.801 309 E CB -0.472 29.227 29.700 0.000 0.000 0.743 309 E HN 0.765 nan 8.360 nan 0.000 0.453 310 D N 0.488 120.894 120.400 0.010 0.000 2.104 310 D HA -0.127 4.509 4.640 -0.007 0.000 0.194 310 D C 2.126 178.430 176.300 0.006 0.000 0.994 310 D CA 0.949 54.953 54.000 0.006 0.000 0.830 310 D CB -0.085 40.717 40.800 0.003 0.000 0.959 310 D HN 0.068 nan 8.370 nan 0.000 0.452 311 L N -0.032 121.200 121.223 0.016 0.000 2.156 311 L HA -0.031 4.305 4.340 -0.007 0.000 0.208 311 L C 2.462 179.332 176.870 -0.001 0.000 1.095 311 L CA 0.420 55.273 54.840 0.021 0.000 0.770 311 L CB -0.249 41.845 42.059 0.059 0.000 0.914 311 L HN 0.186 nan 8.230 nan 0.000 0.439 312 I N -0.195 120.363 120.570 -0.021 0.000 2.252 312 I HA -0.185 3.981 4.170 -0.007 0.000 0.245 312 I C 2.616 178.715 176.117 -0.030 0.000 1.102 312 I CA 1.395 62.668 61.300 -0.045 0.000 1.385 312 I CB -0.781 37.171 38.000 -0.080 0.000 1.064 312 I HN 0.251 nan 8.210 nan 0.000 0.414 313 G N 0.837 109.625 108.800 -0.020 0.000 2.422 313 G HA2 -0.230 3.726 3.960 -0.007 0.000 0.218 313 G HA3 -0.230 3.726 3.960 -0.007 0.000 0.218 313 G C 1.662 176.558 174.900 -0.006 0.000 1.146 313 G CA 0.505 45.598 45.100 -0.011 0.000 0.769 313 G HN 0.333 nan 8.290 nan 0.000 0.547 314 K N 0.010 120.408 120.400 -0.002 0.000 2.525 314 K HA 0.190 4.506 4.320 -0.007 0.000 0.192 314 K C 1.592 178.192 176.600 0.001 0.000 1.029 314 K CA 0.374 56.662 56.287 0.002 0.000 1.029 314 K CB 0.046 32.551 32.500 0.008 0.000 0.814 314 K HN 0.339 nan 8.250 nan 0.000 0.503 315 G N 1.152 109.949 108.800 -0.006 0.000 2.147 315 G HA2 -0.259 3.697 3.960 -0.007 0.000 0.244 315 G HA3 -0.259 3.697 3.960 -0.007 0.000 0.244 315 G C 0.518 175.416 174.900 -0.004 0.000 1.005 315 G CA 0.128 45.224 45.100 -0.007 0.000 0.713 315 G HN 0.271 nan 8.290 nan 0.000 0.515 316 L N -0.617 120.604 121.223 -0.003 0.000 2.425 316 L HA 0.475 4.811 4.340 -0.007 0.000 0.215 316 L C 1.625 178.493 176.870 -0.005 0.000 1.065 316 L CA 0.901 55.742 54.840 0.002 0.000 0.842 316 L CB 0.024 42.093 42.059 0.017 0.000 1.033 316 L HN 0.584 nan 8.230 nan 0.000 0.474 317 I N -5.242 115.316 120.570 -0.021 0.000 3.145 317 I HA 0.398 4.564 4.170 -0.007 0.000 0.313 317 I C -0.494 175.569 176.117 -0.091 0.000 1.122 317 I CA -0.752 60.514 61.300 -0.056 0.000 0.987 317 I CB 2.223 40.178 38.000 -0.075 0.000 1.236 317 I HN -0.177 nan 8.210 nan 0.000 0.453 318 D N 1.606 121.921 120.400 -0.142 0.000 2.455 318 D HA 0.395 5.031 4.640 -0.007 0.000 0.228 318 D C 0.417 176.537 176.300 -0.301 0.000 1.070 318 D CA 0.505 54.404 54.000 -0.169 0.000 0.881 318 D CB 1.642 42.373 40.800 -0.115 0.000 1.087 318 D HN 0.679 nan 8.370 nan 0.000 0.498 319 A N 0.402 122.957 122.820 -0.442 0.000 2.602 319 A HA 0.578 4.894 4.320 -0.007 0.000 0.290 319 A C -1.709 175.425 177.584 -0.750 0.000 1.114 319 A CA -0.585 51.011 52.037 -0.734 0.000 0.683 319 A CB 2.135 20.344 19.000 -1.318 0.000 1.281 319 A HN -0.066 nan 8.150 nan 0.000 0.416 320 V N 0.100 119.507 119.914 -0.845 0.000 2.656 320 V HA 0.820 4.936 4.120 -0.007 0.000 0.307 320 V C -0.154 175.441 176.094 -0.832 0.000 1.051 320 V CA 0.063 61.806 62.300 -0.928 0.000 0.893 320 V CB 1.580 32.815 31.823 -0.981 0.000 0.999 320 V HN 2.012 nan 8.190 nan 0.000 0.426 321 A N 6.260 128.642 122.820 -0.731 0.000 2.288 321 A HA 0.845 5.161 4.320 -0.007 0.000 0.320 321 A C -1.109 176.249 177.584 -0.376 0.000 1.217 321 A CA -0.349 51.471 52.037 -0.362 0.000 0.840 321 A CB 0.423 19.320 19.000 -0.172 0.000 1.179 321 A HN 0.721 nan 8.150 nan 0.000 0.504 322 F N 1.877 121.887 119.950 0.100 0.000 2.420 322 F HA 0.548 5.071 4.527 -0.007 0.000 0.342 322 F C 1.286 177.191 175.800 0.174 0.000 1.113 322 F CA 0.366 58.440 58.000 0.123 0.000 1.059 322 F CB 2.140 41.196 39.000 0.092 0.000 1.128 322 F HN 0.672 nan 8.300 nan 0.000 0.475 323 G N 2.520 111.490 108.800 0.284 0.000 2.680 323 G HA2 0.013 3.969 3.960 -0.007 0.000 0.224 323 G HA3 0.013 3.969 3.960 -0.007 0.000 0.224 323 G C 1.485 176.438 174.900 0.089 0.000 1.454 323 G CA -0.142 45.057 45.100 0.164 0.000 0.900 323 G HN 0.531 nan 8.290 nan 0.000 0.570 324 R N 0.562 121.083 120.500 0.036 0.000 2.105 324 R HA -0.044 4.292 4.340 -0.007 0.000 0.239 324 R C 2.086 178.357 176.300 -0.048 0.000 1.135 324 R CA 1.542 57.606 56.100 -0.060 0.000 0.967 324 R CB -0.198 30.124 30.300 0.037 0.000 0.861 324 R HN 0.243 nan 8.270 nan 0.000 0.442 325 D N -0.551 119.841 120.400 -0.013 0.000 2.219 325 D HA -0.153 4.483 4.640 -0.007 0.000 0.205 325 D C 1.376 177.544 176.300 -0.220 0.000 0.970 325 D CA 1.135 55.046 54.000 -0.147 0.000 0.851 325 D CB -0.096 40.539 40.800 -0.274 0.000 0.943 325 D HN 0.221 nan 8.370 nan 0.000 0.488 326 Y N 0.734 120.988 120.300 -0.076 0.000 2.395 326 Y HA 0.064 4.610 4.550 -0.006 0.000 0.293 326 Y C 2.213 178.008 175.900 -0.175 0.000 1.123 326 Y CA 0.069 58.108 58.100 -0.101 0.000 1.227 326 Y CB -0.184 38.259 38.460 -0.027 0.000 1.012 326 Y HN -0.053 nan 8.280 nan 0.000 0.552 327 I N -0.800 119.743 120.570 -0.044 0.000 2.151 327 I HA -0.370 3.796 4.170 -0.007 0.000 0.243 327 I C 2.323 178.151 176.117 -0.483 0.000 1.080 327 I CA 1.707 62.922 61.300 -0.141 0.000 1.339 327 I CB -0.468 37.362 38.000 -0.283 0.000 1.039 327 I HN 0.171 nan 8.210 nan 0.000 0.409 328 A N -0.472 121.968 122.820 -0.633 0.000 2.195 328 A HA 0.093 4.409 4.320 -0.007 0.000 0.210 328 A C 0.645 177.897 177.584 -0.555 0.000 1.165 328 A CA 0.335 51.687 52.037 -1.141 0.000 0.806 328 A CB -0.071 18.577 19.000 -0.586 0.000 0.847 328 A HN 0.397 nan 8.150 nan 0.000 0.482 329 N N 0.308 118.816 118.700 -0.320 0.000 2.648 329 N HA 0.181 4.917 4.740 -0.007 0.000 0.261 329 N C -2.585 172.839 175.510 -0.143 0.000 1.138 329 N CA -1.043 51.884 53.050 -0.205 0.000 0.804 329 N CB 1.832 40.163 38.487 -0.260 0.000 1.237 329 N HN 0.059 nan 8.380 nan 0.000 0.532 330 P HA -0.122 nan 4.420 nan 0.000 0.218 330 P C 0.275 177.607 177.300 0.054 0.000 1.149 330 P CA 1.449 64.562 63.100 0.022 0.000 0.817 330 P CB 0.195 31.900 31.700 0.007 0.000 0.785 331 D N -0.425 119.968 120.400 -0.012 0.000 2.894 331 D HA 0.025 4.661 4.640 -0.007 0.000 0.248 331 D C 1.386 177.634 176.300 -0.087 0.000 1.291 331 D CA -0.643 53.348 54.000 -0.015 0.000 0.840 331 D CB -0.504 40.286 40.800 -0.016 0.000 1.044 331 D HN -0.044 nan 8.370 nan 0.000 0.484 332 L N 0.390 121.484 121.223 -0.216 0.000 2.081 332 L HA -0.199 4.137 4.340 -0.007 0.000 0.212 332 L C 1.981 178.752 176.870 -0.165 0.000 1.080 332 L CA 1.439 56.062 54.840 -0.361 0.000 0.754 332 L CB -0.359 41.163 42.059 -0.894 0.000 0.893 332 L HN 0.055 nan 8.230 nan 0.000 0.433 333 V N -0.052 119.855 119.914 -0.013 0.000 2.255 333 V HA -0.361 3.755 4.120 -0.007 0.000 0.247 333 V C 2.778 178.890 176.094 0.030 0.000 1.051 333 V CA 1.918 64.299 62.300 0.136 0.000 1.018 333 V CB -1.456 30.491 31.823 0.206 0.000 0.641 333 V HN 0.625 nan 8.190 nan 0.000 0.445 334 A N -0.242 122.558 122.820 -0.033 0.000 1.902 334 A HA -0.242 4.074 4.320 -0.007 0.000 0.217 334 A C 2.351 179.866 177.584 -0.115 0.000 1.181 334 A CA 1.985 53.965 52.037 -0.096 0.000 0.623 334 A CB -0.514 18.447 19.000 -0.064 0.000 0.818 334 A HN 0.542 nan 8.150 nan 0.000 0.443 335 R N -0.514 119.929 120.500 -0.094 0.000 2.073 335 R HA -0.043 4.293 4.340 -0.007 0.000 0.234 335 R C 2.053 178.301 176.300 -0.088 0.000 1.134 335 R CA 1.539 57.581 56.100 -0.096 0.000 0.952 335 R CB -0.530 29.703 30.300 -0.111 0.000 0.850 335 R HN 0.511 nan 8.270 nan 0.000 0.433 336 L N 0.390 121.579 121.223 -0.056 0.000 2.093 336 L HA -0.188 4.148 4.340 -0.007 0.000 0.208 336 L C 2.752 179.635 176.870 0.021 0.000 1.085 336 L CA 1.279 56.147 54.840 0.048 0.000 0.755 336 L CB -0.443 41.721 42.059 0.174 0.000 0.904 336 L HN 0.297 nan 8.230 nan 0.000 0.435 337 Q N 0.607 120.232 119.800 -0.292 0.000 2.084 337 Q HA -0.200 4.136 4.340 -0.007 0.000 0.202 337 Q C 1.907 177.715 176.000 -0.320 0.000 0.978 337 Q CA 1.516 56.869 55.803 -0.750 0.000 0.844 337 Q CB 0.194 28.327 28.738 -1.009 0.000 0.898 337 Q HN 0.389 nan 8.270 nan 0.000 0.426 338 K N -0.211 120.068 120.400 -0.202 0.000 2.426 338 K HA 0.019 4.335 4.320 -0.007 0.000 0.193 338 K C -0.279 176.276 176.600 -0.075 0.000 1.028 338 K CA 0.136 56.349 56.287 -0.123 0.000 1.047 338 K CB 0.593 33.031 32.500 -0.103 0.000 0.821 338 K HN -0.009 nan 8.250 nan 0.000 0.513 339 K N -0.519 119.845 120.400 -0.060 0.000 3.096 339 K HA -0.183 4.133 4.320 -0.007 0.000 0.266 339 K C -0.392 176.186 176.600 -0.038 0.000 1.043 339 K CA 0.852 57.119 56.287 -0.034 0.000 0.758 339 K CB -2.656 29.834 32.500 -0.018 0.000 1.260 339 K HN 0.335 nan 8.250 nan 0.000 0.481 340 A N 0.676 123.466 122.820 -0.049 0.000 2.304 340 A HA 0.407 4.723 4.320 -0.007 0.000 0.271 340 A C 0.676 178.233 177.584 -0.045 0.000 1.091 340 A CA -0.421 51.589 52.037 -0.045 0.000 0.812 340 A CB 0.496 19.465 19.000 -0.051 0.000 1.056 340 A HN 0.190 nan 8.150 nan 0.000 0.489 341 E N 0.107 120.286 120.200 -0.035 0.000 2.422 341 E HA 0.179 4.525 4.350 -0.007 0.000 0.260 341 E C -0.533 176.041 176.600 -0.044 0.000 1.108 341 E CA 0.316 56.697 56.400 -0.032 0.000 0.943 341 E CB 0.366 30.056 29.700 -0.017 0.000 0.961 341 E HN 0.481 nan 8.360 nan 0.000 0.443 342 L N 2.473 123.668 121.223 -0.047 0.000 2.322 342 L HA 0.262 4.598 4.340 -0.007 0.000 0.279 342 L C 0.612 177.469 176.870 -0.021 0.000 1.036 342 L CA -0.967 53.836 54.840 -0.061 0.000 0.807 342 L CB 0.872 42.875 42.059 -0.093 0.000 1.226 342 L HN 0.237 nan 8.230 nan 0.000 0.433 343 N N 3.012 121.708 118.700 -0.007 0.000 2.395 343 N HA 0.080 4.816 4.740 -0.007 0.000 0.246 343 N C -2.254 173.308 175.510 0.087 0.000 1.246 343 N CA -0.721 52.368 53.050 0.064 0.000 0.879 343 N CB 0.109 38.679 38.487 0.138 0.000 1.098 343 N HN 0.355 nan 8.380 nan 0.000 0.444 344 P HA 0.061 nan 4.420 nan 0.000 0.271 344 P C -0.539 176.901 177.300 0.234 0.000 1.226 344 P CA 0.019 63.197 63.100 0.130 0.000 0.765 344 P CB 0.538 32.297 31.700 0.097 0.000 0.835 345 Q N 2.514 122.434 119.800 0.200 0.000 2.373 345 Q HA 0.227 4.563 4.340 -0.007 0.000 0.255 345 Q C 0.222 176.365 176.000 0.238 0.000 0.980 345 Q CA 0.102 56.082 55.803 0.295 0.000 0.882 345 Q CB 0.840 29.744 28.738 0.277 0.000 1.249 345 Q HN 0.332 nan 8.270 nan 0.000 0.438 346 R N 2.796 123.478 120.500 0.303 0.000 2.402 346 R HA 0.197 4.533 4.340 -0.007 0.000 0.290 346 R C -2.029 174.144 176.300 -0.211 0.000 1.321 346 R CA -1.657 54.485 56.100 0.069 0.000 1.283 346 R CB 0.843 31.188 30.300 0.073 0.000 1.111 346 R HN 0.447 nan 8.270 nan 0.000 0.578 347 P HA -0.206 nan 4.420 nan 0.000 0.222 347 P C 0.903 177.789 177.300 -0.690 0.000 1.147 347 P CA 0.971 63.261 63.100 -1.349 0.000 0.790 347 P CB 0.296 31.512 31.700 -0.807 0.000 0.780 348 E N 0.235 120.260 120.200 -0.291 0.000 2.265 348 E HA -0.112 4.234 4.350 -0.007 0.000 0.196 348 E C 0.880 177.457 176.600 -0.038 0.000 0.996 348 E CA 1.479 57.809 56.400 -0.116 0.000 0.832 348 E CB -0.819 28.843 29.700 -0.062 0.000 0.756 348 E HN 0.335 nan 8.360 nan 0.000 0.491 349 S N -0.650 115.036 115.700 -0.024 0.000 2.602 349 S HA 0.195 4.661 4.470 -0.007 0.000 0.240 349 S C 1.069 175.798 174.600 0.215 0.000 0.992 349 S CA -0.692 57.560 58.200 0.086 0.000 0.971 349 S CB -0.328 62.920 63.200 0.080 0.000 0.855 349 S HN -0.030 nan 8.310 nan 0.000 0.481 350 F N 1.869 121.796 119.950 -0.039 0.000 2.102 350 F HA 0.150 4.673 4.527 -0.007 0.000 0.298 350 F C 0.458 176.058 175.800 -0.334 0.000 1.105 350 F CA -0.111 57.747 58.000 -0.237 0.000 1.239 350 F CB -0.847 37.886 39.000 -0.444 0.000 0.991 350 F HN 0.277 nan 8.300 nan 0.000 0.474 351 Y N -0.396 120.039 120.300 0.225 0.000 2.328 351 Y HA 0.540 5.087 4.550 -0.006 0.000 0.337 351 Y C 0.790 176.720 175.900 0.049 0.000 0.966 351 Y CA -0.758 57.413 58.100 0.119 0.000 1.136 351 Y CB 0.984 39.533 38.460 0.149 0.000 1.170 351 Y HN 0.295 nan 8.280 nan 0.000 0.470 352 G N 1.173 110.055 108.800 0.137 0.000 2.782 352 G HA2 0.338 4.294 3.960 -0.007 0.000 0.228 352 G HA3 0.338 4.294 3.960 -0.007 0.000 0.228 352 G C 0.205 175.088 174.900 -0.029 0.000 1.372 352 G CA -0.226 44.898 45.100 0.041 0.000 0.862 352 G HN 1.789 nan 8.290 nan 0.000 0.547 353 G N -1.821 106.958 108.800 -0.035 0.000 2.499 353 G HA2 0.507 4.463 3.960 -0.007 0.000 0.232 353 G HA3 0.507 4.463 3.960 -0.007 0.000 0.232 353 G C 1.235 176.080 174.900 -0.090 0.000 1.251 353 G CA 1.162 46.235 45.100 -0.045 0.000 0.917 353 G HN 2.770 nan 8.290 nan 0.000 0.580 354 G N -2.549 106.206 108.800 -0.074 0.000 3.214 354 G HA2 0.748 4.704 3.960 -0.007 0.000 0.188 354 G HA3 0.748 4.704 3.960 -0.007 0.000 0.188 354 G C 1.308 176.204 174.900 -0.006 0.000 1.126 354 G CA 1.408 46.471 45.100 -0.060 0.000 0.796 354 G HN 1.948 nan 8.290 nan 0.000 0.631 355 A N -0.683 122.173 122.820 0.060 0.000 1.972 355 A HA 0.119 4.435 4.320 -0.007 0.000 0.219 355 A C 1.245 178.900 177.584 0.117 0.000 1.169 355 A CA 1.648 53.767 52.037 0.137 0.000 0.635 355 A CB -0.576 18.476 19.000 0.088 0.000 0.810 355 A HN 0.568 nan 8.150 nan 0.000 0.446 356 E N -0.571 119.659 120.200 0.050 0.000 2.366 356 E HA 0.342 4.688 4.350 -0.007 0.000 0.266 356 E C 0.990 177.607 176.600 0.029 0.000 1.015 356 E CA 0.468 56.874 56.400 0.011 0.000 0.906 356 E CB -0.080 29.613 29.700 -0.011 0.000 0.979 356 E HN 0.725 nan 8.360 nan 0.000 0.443 357 G N 3.446 112.224 108.800 -0.037 0.000 2.148 357 G HA2 -0.334 3.622 3.960 -0.007 0.000 0.254 357 G HA3 -0.334 3.622 3.960 -0.007 0.000 0.254 357 G C -0.023 175.069 174.900 0.320 0.000 0.981 357 G CA 0.665 45.775 45.100 0.015 0.000 0.670 357 G HN 0.663 nan 8.290 nan 0.000 0.528 358 Y N -0.079 120.281 120.300 0.101 0.000 3.116 358 Y HA 0.233 4.779 4.550 -0.006 0.000 0.220 358 Y C 2.430 178.477 175.900 0.244 0.000 0.965 358 Y CA 2.048 60.221 58.100 0.121 0.000 1.476 358 Y CB 0.109 38.538 38.460 -0.052 0.000 1.493 358 Y HN 0.427 nan 8.280 nan 0.000 0.423 359 T N -1.757 112.879 114.554 0.137 0.000 3.092 359 T HA 0.141 4.487 4.350 -0.007 0.000 0.258 359 T C 0.319 175.068 174.700 0.082 0.000 1.031 359 T CA 0.428 62.564 62.100 0.061 0.000 0.925 359 T CB -0.114 68.775 68.868 0.035 0.000 1.036 359 T HN 0.434 nan 8.240 nan 0.000 0.544 360 D N -0.164 120.275 120.400 0.064 0.000 2.402 360 D HA 0.048 4.684 4.640 -0.007 0.000 0.216 360 D C -0.537 175.741 176.300 -0.037 0.000 1.128 360 D CA -0.639 53.356 54.000 -0.009 0.000 0.833 360 D CB -0.602 40.162 40.800 -0.062 0.000 0.971 360 D HN 0.391 nan 8.370 nan 0.000 0.503 361 Y N 2.121 122.448 120.300 0.044 0.000 2.336 361 Y HA 0.333 4.879 4.550 -0.007 0.000 0.335 361 Y C -1.752 174.158 175.900 0.016 0.000 1.046 361 Y CA -1.942 56.179 58.100 0.036 0.000 1.198 361 Y CB 0.926 39.415 38.460 0.048 0.000 1.182 361 Y HN -0.058 nan 8.280 nan 0.000 0.502 362 P HA 0.140 nan 4.420 nan 0.000 0.281 362 P C -0.491 176.847 177.300 0.064 0.000 1.249 362 P CA -0.538 62.613 63.100 0.084 0.000 0.810 362 P CB 1.439 33.172 31.700 0.055 0.000 1.008 363 S N 1.990 117.711 115.700 0.036 0.000 2.617 363 S HA 0.255 4.721 4.470 -0.007 0.000 0.259 363 S C 0.849 175.454 174.600 0.007 0.000 1.301 363 S CA -0.679 57.530 58.200 0.014 0.000 0.984 363 S CB -0.211 62.994 63.200 0.008 0.000 0.954 363 S HN 0.331 nan 8.310 nan 0.000 0.572 364 L N 0.000 121.219 121.223 -0.007 0.000 2.949 364 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 364 L CA 0.000 54.834 54.840 -0.011 0.000 0.813 364 L CB 0.000 42.045 42.059 -0.024 0.000 0.961 364 L HN 0.000 nan 8.230 nan 0.000 0.502