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 1gv1_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKITVIGAGN VGATTAFRIA DKKLARELVL LDVVEGIPQG KGLDMYETGP DATA SEQUENCE VGLFDTKITG SNDYADTADS DIVIITAGLX XXXXXXXXXL LMKNAGIVKE DATA SEQUENCE VTDNIMKHSK NPIIIVVSNP LDIMTHVAWV RSGLPKERVI GMAGVLDAAR DATA SEQUENCE FRSFIAMELG VSMQDINACV LGGHGDAMVP VVKYTTVAGI PISDLLPAET DATA SEQUENCE IDKLVERTRN GGAEIVEHLK QGSAFYAPAS SVVEMVESIV LDRKRVLPCA DATA SEQUENCE VGLEGQYGID KTFVGVPVKL GRNGVEQIYE INLDQADLDL LQKSAKIVDE DATA SEQUENCE NC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 K N 5.283 125.690 120.400 0.011 0.000 2.345 2 K HA 0.884 5.204 4.320 0.000 0.000 0.255 2 K C -1.619 174.988 176.600 0.012 0.000 0.934 2 K CA -0.525 55.769 56.287 0.010 0.000 0.801 2 K CB 1.298 33.806 32.500 0.013 0.000 1.137 2 K HN 0.808 nan 8.250 nan 0.000 0.424 3 I N 2.506 123.081 120.570 0.009 0.000 2.608 3 I HA 0.283 4.453 4.170 0.000 0.000 0.295 3 I C -0.610 175.514 176.117 0.013 0.000 1.049 3 I CA -0.948 60.359 61.300 0.012 0.000 1.063 3 I CB 2.524 40.526 38.000 0.004 0.000 1.248 3 I HN 0.558 nan 8.210 nan 0.000 0.424 4 T N 4.769 119.336 114.554 0.022 0.000 2.807 4 T HA 0.527 4.877 4.350 0.000 0.000 0.279 4 T C -0.523 174.192 174.700 0.025 0.000 0.993 4 T CA -0.453 61.661 62.100 0.023 0.000 0.970 4 T CB 1.973 70.866 68.868 0.042 0.000 0.950 4 T HN 0.205 nan 8.240 nan 0.000 0.441 5 V N 5.048 124.971 119.914 0.014 0.000 2.409 5 V HA 0.453 4.573 4.120 0.000 0.000 0.291 5 V C -0.325 175.772 176.094 0.004 0.000 1.020 5 V CA -0.964 61.344 62.300 0.013 0.000 0.848 5 V CB 1.450 33.277 31.823 0.007 0.000 0.990 5 V HN 0.737 nan 8.190 nan 0.000 0.430 6 I N 4.118 124.699 120.570 0.018 0.000 2.315 6 I HA 0.710 4.881 4.170 0.000 0.000 0.291 6 I C 0.759 176.875 176.117 -0.002 0.000 1.006 6 I CA 0.287 61.594 61.300 0.012 0.000 1.265 6 I CB 0.619 38.654 38.000 0.059 0.000 1.387 6 I HN 0.908 nan 8.210 nan 0.000 0.475 7 G N 4.624 113.410 108.800 -0.024 0.000 3.367 7 G HA2 0.154 4.114 3.960 0.000 0.000 0.686 7 G HA3 0.154 4.114 3.960 0.000 0.000 0.686 7 G C -0.228 174.646 174.900 -0.044 0.000 1.146 7 G CA -0.320 44.761 45.100 -0.031 0.000 0.913 7 G HN 0.942 nan 8.290 nan 0.000 0.554 8 A N 1.621 124.407 122.820 -0.056 0.000 2.610 8 A HA 0.763 5.083 4.320 0.000 0.000 0.286 8 A C 1.495 179.026 177.584 -0.089 0.000 1.306 8 A CA 1.206 53.204 52.037 -0.065 0.000 0.942 8 A CB -0.140 18.824 19.000 -0.060 0.000 1.112 8 A HN 2.092 nan 8.150 nan 0.000 0.527 9 G N -0.610 108.131 108.800 -0.099 0.000 2.516 9 G HA2 0.181 4.141 3.960 0.000 0.000 0.276 9 G HA3 0.181 4.141 3.960 0.000 0.000 0.276 9 G C 0.698 175.463 174.900 -0.226 0.000 1.390 9 G CA -0.268 44.746 45.100 -0.144 0.000 1.050 9 G HN 0.246 nan 8.290 nan 0.000 0.519 10 N N -0.677 117.801 118.700 -0.370 0.000 2.166 10 N HA -0.164 4.576 4.740 0.000 0.000 0.186 10 N C 2.562 177.806 175.510 -0.442 0.000 1.019 10 N CA 1.654 54.291 53.050 -0.689 0.000 0.856 10 N CB -0.392 37.190 38.487 -1.508 0.000 0.993 10 N HN 0.368 nan 8.380 nan 0.000 0.426 11 V N -1.088 118.694 119.914 -0.220 0.000 2.270 11 V HA 0.005 4.125 4.120 0.000 0.000 0.245 11 V C 2.317 178.387 176.094 -0.040 0.000 1.043 11 V CA 2.169 64.436 62.300 -0.055 0.000 1.014 11 V CB -1.483 30.338 31.823 -0.003 0.000 0.645 11 V HN 0.158 nan 8.190 nan 0.000 0.447 12 G N -0.023 108.745 108.800 -0.052 0.000 2.440 12 G HA2 -0.168 3.793 3.960 0.000 0.000 0.218 12 G HA3 -0.168 3.793 3.960 0.000 0.000 0.218 12 G C 1.740 176.629 174.900 -0.019 0.000 1.154 12 G CA 1.579 46.663 45.100 -0.028 0.000 0.767 12 G HN 0.961 nan 8.290 nan 0.000 0.552 13 A N 0.219 123.011 122.820 -0.046 0.000 1.873 13 A HA 0.027 4.347 4.320 0.000 0.000 0.215 13 A C 2.536 180.142 177.584 0.036 0.000 1.186 13 A CA 2.380 54.406 52.037 -0.018 0.000 0.616 13 A CB -0.964 17.996 19.000 -0.067 0.000 0.823 13 A HN 0.284 nan 8.150 nan 0.000 0.442 14 T N -0.027 114.532 114.554 0.007 0.000 2.759 14 T HA -0.132 4.218 4.350 0.000 0.000 0.269 14 T C 1.957 176.724 174.700 0.112 0.000 1.042 14 T CA 1.947 64.100 62.100 0.087 0.000 1.140 14 T CB -0.543 68.367 68.868 0.069 0.000 0.864 14 T HN 0.549 nan 8.240 nan 0.000 0.455 15 T N 1.924 116.516 114.554 0.063 0.000 2.701 15 T HA -0.001 4.349 4.350 0.000 0.000 0.263 15 T C 2.457 177.180 174.700 0.039 0.000 1.040 15 T CA 1.173 63.301 62.100 0.047 0.000 1.147 15 T CB -0.653 68.233 68.868 0.030 0.000 0.865 15 T HN 0.441 nan 8.240 nan 0.000 0.426 16 A N 1.356 124.205 122.820 0.048 0.000 1.873 16 A HA -0.130 4.190 4.320 0.000 0.000 0.218 16 A C 2.044 179.662 177.584 0.056 0.000 1.193 16 A CA 1.816 53.880 52.037 0.045 0.000 0.629 16 A CB -1.159 17.876 19.000 0.058 0.000 0.826 16 A HN 0.466 nan 8.150 nan 0.000 0.447 17 F N 0.433 120.368 119.950 -0.026 0.000 2.171 17 F HA -0.144 4.383 4.527 0.000 0.000 0.300 17 F C 2.348 178.103 175.800 -0.076 0.000 1.090 17 F CA 1.921 59.900 58.000 -0.036 0.000 1.293 17 F CB -0.328 38.684 39.000 0.020 0.000 1.013 17 F HN 0.221 nan 8.300 nan 0.000 0.486 18 R N 0.379 120.801 120.500 -0.129 0.000 2.096 18 R HA -0.133 4.207 4.340 0.000 0.000 0.235 18 R C 2.359 178.509 176.300 -0.249 0.000 1.127 18 R CA 1.784 57.764 56.100 -0.200 0.000 0.968 18 R CB -0.418 29.865 30.300 -0.029 0.000 0.861 18 R HN 0.390 nan 8.270 nan 0.000 0.440 19 I N 0.378 120.838 120.570 -0.183 0.000 2.226 19 I HA -0.247 3.924 4.170 0.000 0.000 0.245 19 I C 2.399 178.352 176.117 -0.274 0.000 1.100 19 I CA 1.358 62.556 61.300 -0.170 0.000 1.374 19 I CB -0.330 37.611 38.000 -0.097 0.000 1.057 19 I HN 0.294 nan 8.210 nan 0.000 0.413 20 A N -0.085 122.486 122.820 -0.416 0.000 1.968 20 A HA -0.227 4.093 4.320 0.000 0.000 0.217 20 A C 1.957 178.946 177.584 -0.993 0.000 1.169 20 A CA 1.749 53.398 52.037 -0.645 0.000 0.638 20 A CB -0.473 18.101 19.000 -0.711 0.000 0.812 20 A HN 0.372 nan 8.150 nan 0.000 0.446 21 D N -0.033 119.796 120.400 -0.951 0.000 2.117 21 D HA -0.096 4.544 4.640 0.000 0.000 0.197 21 D C 1.605 177.712 176.300 -0.321 0.000 0.987 21 D CA 1.217 54.794 54.000 -0.704 0.000 0.829 21 D CB -0.105 40.314 40.800 -0.636 0.000 0.961 21 D HN 0.422 nan 8.370 nan 0.000 0.460 22 K N 0.139 120.381 120.400 -0.263 0.000 2.487 22 K HA 0.078 4.398 4.320 0.000 0.000 0.192 22 K C -0.014 176.522 176.600 -0.107 0.000 1.027 22 K CA 0.061 56.266 56.287 -0.137 0.000 1.054 22 K CB 0.208 32.644 32.500 -0.106 0.000 0.824 22 K HN 0.086 nan 8.250 nan 0.000 0.510 23 K N 0.414 120.726 120.400 -0.147 0.000 3.071 23 K HA -0.188 4.132 4.320 0.000 0.000 0.265 23 K C -0.044 176.521 176.600 -0.059 0.000 1.060 23 K CA 0.425 56.664 56.287 -0.080 0.000 0.767 23 K CB -2.198 30.294 32.500 -0.012 0.000 1.241 23 K HN 0.243 nan 8.250 nan 0.000 0.486 24 L N -0.022 121.152 121.223 -0.081 0.000 2.688 24 L HA 0.346 4.686 4.340 0.000 0.000 0.234 24 L C 0.602 177.447 176.870 -0.040 0.000 1.192 24 L CA -0.025 54.783 54.840 -0.052 0.000 0.984 24 L CB 0.198 42.224 42.059 -0.055 0.000 1.232 24 L HN 0.451 nan 8.230 nan 0.000 0.465 25 A N -0.279 122.518 122.820 -0.038 0.000 2.599 25 A HA 0.445 4.765 4.320 0.000 0.000 0.294 25 A C 0.239 177.821 177.584 -0.003 0.000 1.055 25 A CA -0.639 51.386 52.037 -0.020 0.000 0.683 25 A CB 1.348 20.331 19.000 -0.028 0.000 1.278 25 A HN 0.085 nan 8.150 nan 0.000 0.412 26 R N -0.042 120.463 120.500 0.010 0.000 2.146 26 R HA 0.207 4.547 4.340 0.000 0.000 0.206 26 R C -0.245 176.071 176.300 0.027 0.000 1.049 26 R CA 1.095 57.210 56.100 0.025 0.000 1.029 26 R CB 0.254 30.567 30.300 0.021 0.000 0.949 26 R HN 0.814 nan 8.270 nan 0.000 0.471 27 E N 0.400 120.608 120.200 0.014 0.000 2.343 27 E HA 0.416 4.766 4.350 0.000 0.000 0.270 27 E C -1.752 174.850 176.600 0.004 0.000 0.895 27 E CA -0.897 55.508 56.400 0.008 0.000 0.767 27 E CB 2.382 32.084 29.700 0.002 0.000 1.248 27 E HN -0.066 nan 8.360 nan 0.000 0.440 28 L N 1.399 122.624 121.223 0.003 0.000 2.506 28 L HA 0.558 4.898 4.340 0.000 0.000 0.257 28 L C -1.915 174.954 176.870 -0.001 0.000 0.964 28 L CA -0.886 53.956 54.840 0.003 0.000 0.836 28 L CB 2.248 44.310 42.059 0.005 0.000 1.384 28 L HN 0.432 nan 8.230 nan 0.000 0.410 29 V N 3.074 122.986 119.914 -0.004 0.000 2.668 29 V HA 0.600 4.720 4.120 0.000 0.000 0.304 29 V C -1.716 174.368 176.094 -0.017 0.000 1.071 29 V CA -0.616 61.675 62.300 -0.015 0.000 0.894 29 V CB 1.716 33.523 31.823 -0.027 0.000 1.008 29 V HN 0.819 nan 8.190 nan 0.000 0.425 30 L N 6.045 127.256 121.223 -0.020 0.000 2.275 30 L HA 0.692 5.032 4.340 0.000 0.000 0.288 30 L C -0.740 176.095 176.870 -0.058 0.000 1.046 30 L CA -0.614 54.210 54.840 -0.027 0.000 0.805 30 L CB 1.340 43.392 42.059 -0.013 0.000 1.193 30 L HN 0.879 nan 8.230 nan 0.000 0.426 31 L N 4.937 126.114 121.223 -0.077 0.000 2.401 31 L HA 0.657 4.997 4.340 0.000 0.000 0.266 31 L C -1.634 175.158 176.870 -0.131 0.000 0.991 31 L CA -0.351 54.409 54.840 -0.134 0.000 0.818 31 L CB 2.001 43.938 42.059 -0.204 0.000 1.321 31 L HN 0.578 nan 8.230 nan 0.000 0.413 32 D N 1.669 121.981 120.400 -0.148 0.000 2.622 32 D HA 0.091 4.731 4.640 0.000 0.000 0.255 32 D C 0.005 176.233 176.300 -0.120 0.000 1.246 32 D CA -0.332 53.599 54.000 -0.115 0.000 0.795 32 D CB 2.721 43.475 40.800 -0.076 0.000 1.369 32 D HN 0.371 nan 8.370 nan 0.000 0.425 33 V N 1.699 121.564 119.914 -0.083 0.000 2.307 33 V HA 0.002 4.122 4.120 0.000 0.000 0.245 33 V C 1.052 177.115 176.094 -0.053 0.000 1.045 33 V CA 1.639 63.902 62.300 -0.062 0.000 1.024 33 V CB 0.110 31.917 31.823 -0.027 0.000 0.651 33 V HN 0.380 nan 8.190 nan 0.000 0.449 34 V N 2.822 122.709 119.914 -0.046 0.000 2.485 34 V HA 0.204 4.324 4.120 0.000 0.000 0.287 34 V C 0.414 176.482 176.094 -0.043 0.000 1.022 34 V CA -0.337 61.940 62.300 -0.039 0.000 1.067 34 V CB 0.608 32.410 31.823 -0.035 0.000 0.967 34 V HN 0.652 nan 8.190 nan 0.000 0.479 35 E N 5.085 125.263 120.200 -0.037 0.000 2.384 35 E HA 0.429 4.779 4.350 0.000 0.000 0.266 35 E C 0.810 177.391 176.600 -0.032 0.000 1.012 35 E CA 1.154 57.532 56.400 -0.036 0.000 0.901 35 E CB 1.171 30.854 29.700 -0.029 0.000 0.967 35 E HN 1.150 nan 8.360 nan 0.000 0.435 36 G N 5.045 113.825 108.800 -0.033 0.000 3.141 36 G HA2 -0.294 3.666 3.960 0.000 0.000 0.205 36 G HA3 -0.294 3.666 3.960 0.000 0.000 0.205 36 G C 1.297 176.179 174.900 -0.030 0.000 1.924 36 G CA 0.099 45.182 45.100 -0.028 0.000 1.573 36 G HN 0.537 nan 8.290 nan 0.000 0.591 37 I N 3.406 123.956 120.570 -0.034 0.000 2.113 37 I HA -0.173 3.997 4.170 0.000 0.000 0.242 37 I C 0.676 176.770 176.117 -0.038 0.000 1.064 37 I CA 2.542 63.819 61.300 -0.038 0.000 1.320 37 I CB -1.258 36.715 38.000 -0.045 0.000 1.028 37 I HN 0.357 nan 8.210 nan 0.000 0.406 38 P HA -0.187 nan 4.420 nan 0.000 0.215 38 P C 1.456 178.740 177.300 -0.028 0.000 1.157 38 P CA 1.670 64.745 63.100 -0.040 0.000 0.868 38 P CB -0.087 31.580 31.700 -0.055 0.000 0.788 39 Q N -0.097 119.685 119.800 -0.029 0.000 2.181 39 Q HA -0.080 4.261 4.340 0.000 0.000 0.205 39 Q C 2.490 178.487 176.000 -0.004 0.000 0.980 39 Q CA 2.069 57.862 55.803 -0.018 0.000 0.862 39 Q CB -1.441 27.285 28.738 -0.021 0.000 0.905 39 Q HN 0.344 nan 8.270 nan 0.000 0.429 40 G N 0.746 109.540 108.800 -0.010 0.000 2.434 40 G HA2 -0.252 3.708 3.960 0.000 0.000 0.214 40 G HA3 -0.252 3.708 3.960 0.000 0.000 0.214 40 G C 1.157 176.057 174.900 -0.000 0.000 1.202 40 G CA 0.632 45.728 45.100 -0.006 0.000 0.788 40 G HN 0.240 nan 8.290 nan 0.000 0.539 41 K N 0.371 120.766 120.400 -0.010 0.000 2.103 41 K HA -0.056 4.264 4.320 0.000 0.000 0.207 41 K C 2.704 179.321 176.600 0.029 0.000 1.048 41 K CA 0.922 57.204 56.287 -0.008 0.000 0.930 41 K CB -0.361 32.124 32.500 -0.024 0.000 0.716 41 K HN 0.289 nan 8.250 nan 0.000 0.444 42 G N 1.611 110.434 108.800 0.039 0.000 2.408 42 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 42 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 42 G C 1.446 176.421 174.900 0.125 0.000 1.150 42 G CA 0.216 45.362 45.100 0.077 0.000 0.776 42 G HN 0.127 nan 8.290 nan 0.000 0.542 43 L N 0.182 121.463 121.223 0.097 0.000 2.027 43 L HA -0.063 4.277 4.340 0.000 0.000 0.206 43 L C 2.581 179.534 176.870 0.137 0.000 1.074 43 L CA 1.848 56.770 54.840 0.135 0.000 0.745 43 L CB -0.317 41.792 42.059 0.083 0.000 0.898 43 L HN 0.196 nan 8.230 nan 0.000 0.433 44 D N 0.027 120.471 120.400 0.073 0.000 2.106 44 D HA -0.267 4.373 4.640 0.000 0.000 0.191 44 D C 2.284 178.624 176.300 0.066 0.000 0.997 44 D CA 1.828 55.847 54.000 0.033 0.000 0.834 44 D CB -0.078 40.712 40.800 -0.017 0.000 0.956 44 D HN 0.218 nan 8.370 nan 0.000 0.448 45 M N -0.942 118.728 119.600 0.116 0.000 2.073 45 M HA -0.237 4.243 4.480 0.000 0.000 0.258 45 M C 2.222 178.758 176.300 0.393 0.000 1.070 45 M CA 1.640 57.108 55.300 0.280 0.000 1.103 45 M CB -0.599 32.212 32.600 0.352 0.000 1.321 45 M HN 0.141 nan 8.290 nan 0.000 0.405 46 Y N 1.528 121.955 120.300 0.212 0.000 2.193 46 Y HA -0.247 4.303 4.550 0.000 0.000 0.285 46 Y C 1.889 177.843 175.900 0.090 0.000 1.166 46 Y CA 1.819 60.026 58.100 0.180 0.000 1.181 46 Y CB -0.453 38.072 38.460 0.108 0.000 0.976 46 Y HN 0.327 nan 8.280 nan 0.000 0.520 47 E N -1.415 118.728 120.200 -0.096 0.000 2.478 47 E HA -0.097 4.253 4.350 0.000 0.000 0.198 47 E C 1.569 178.065 176.600 -0.175 0.000 1.046 47 E CA 1.073 57.349 56.400 -0.206 0.000 0.870 47 E CB -0.116 29.541 29.700 -0.072 0.000 0.818 47 E HN 0.439 nan 8.360 nan 0.000 0.527 48 T N 0.102 114.613 114.554 -0.072 0.000 3.088 48 T HA -0.003 4.347 4.350 0.000 0.000 0.259 48 T C 1.889 176.398 174.700 -0.317 0.000 1.122 48 T CA 0.572 62.659 62.100 -0.021 0.000 1.095 48 T CB 0.016 69.068 68.868 0.308 0.000 0.930 48 T HN 0.346 nan 8.240 nan 0.000 0.508 49 G N 2.958 111.396 108.800 -0.604 0.000 2.556 49 G HA2 -0.208 3.753 3.960 0.000 0.000 0.220 49 G HA3 -0.208 3.753 3.960 0.000 0.000 0.220 49 G C -0.736 173.777 174.900 -0.644 0.000 1.156 49 G CA 0.727 45.213 45.100 -1.022 0.000 0.766 49 G HN 0.421 nan 8.290 nan 0.000 0.583 50 P HA 0.087 nan 4.420 nan 0.000 0.230 50 P C 1.615 178.808 177.300 -0.178 0.000 1.158 50 P CA 0.366 63.322 63.100 -0.240 0.000 0.769 50 P CB 0.261 31.852 31.700 -0.181 0.000 0.807 51 V N -0.744 119.061 119.914 -0.182 0.000 2.581 51 V HA 0.074 4.194 4.120 0.000 0.000 0.240 51 V C 2.465 178.525 176.094 -0.057 0.000 1.054 51 V CA 2.004 64.252 62.300 -0.086 0.000 1.076 51 V CB -1.466 30.335 31.823 -0.036 0.000 0.748 51 V HN 0.082 nan 8.190 nan 0.000 0.474 52 G N -0.705 108.038 108.800 -0.094 0.000 2.534 52 G HA2 -0.060 3.900 3.960 0.000 0.000 0.217 52 G HA3 -0.060 3.900 3.960 0.000 0.000 0.217 52 G C 0.977 175.906 174.900 0.050 0.000 1.128 52 G CA 0.614 45.756 45.100 0.070 0.000 0.784 52 G HN 0.477 nan 8.290 nan 0.000 0.542 53 L N -1.361 119.789 121.223 -0.121 0.000 4.192 53 L HA -0.138 4.202 4.340 0.000 0.000 0.403 53 L C -0.129 176.761 176.870 0.035 0.000 1.163 53 L CA -0.097 54.712 54.840 -0.052 0.000 0.937 53 L CB -2.215 39.852 42.059 0.013 0.000 2.134 53 L HN 0.412 nan 8.230 nan 0.000 0.754 54 F N -2.648 117.301 119.950 -0.002 0.000 2.480 54 F HA 0.666 5.193 4.527 0.000 0.000 0.329 54 F C 0.685 176.503 175.800 0.030 0.000 1.091 54 F CA -1.172 56.831 58.000 0.005 0.000 0.972 54 F CB 0.731 39.723 39.000 -0.014 0.000 1.150 54 F HN -0.158 nan 8.300 nan 0.000 0.467 55 D N 2.325 122.893 120.400 0.279 0.000 2.615 55 D HA 0.091 4.731 4.640 0.000 0.000 0.236 55 D C 0.198 176.668 176.300 0.284 0.000 1.233 55 D CA 0.229 54.362 54.000 0.222 0.000 0.829 55 D CB 0.469 41.344 40.800 0.126 0.000 1.024 55 D HN 0.619 nan 8.370 nan 0.000 0.490 56 T N 0.854 115.648 114.554 0.400 0.000 2.680 56 T HA 0.076 4.426 4.350 0.000 0.000 0.314 56 T C 0.667 175.529 174.700 0.270 0.000 1.045 56 T CA -0.012 62.242 62.100 0.256 0.000 1.025 56 T CB 1.007 69.968 68.868 0.154 0.000 1.000 56 T HN -0.168 nan 8.240 nan 0.000 0.535 57 K N 1.842 122.319 120.400 0.128 0.000 2.572 57 K HA 0.426 4.746 4.320 0.000 0.000 0.244 57 K C -1.043 175.552 176.600 -0.009 0.000 0.965 57 K CA -0.482 55.809 56.287 0.007 0.000 0.943 57 K CB 0.888 33.359 32.500 -0.048 0.000 1.154 57 K HN 0.313 nan 8.250 nan 0.000 0.447 58 I N 1.528 122.109 120.570 0.017 0.000 2.488 58 I HA 0.414 4.584 4.170 0.000 0.000 0.299 58 I C 0.515 176.613 176.117 -0.031 0.000 0.984 58 I CA -0.343 60.983 61.300 0.044 0.000 1.250 58 I CB 1.656 39.757 38.000 0.170 0.000 1.389 58 I HN 0.564 nan 8.210 nan 0.000 0.488 59 T N 0.954 115.498 114.554 -0.016 0.000 3.705 59 T HA 0.624 4.974 4.350 0.000 0.000 0.342 59 T C -0.303 174.382 174.700 -0.025 0.000 1.043 59 T CA -0.908 61.172 62.100 -0.034 0.000 1.071 59 T CB 0.537 69.368 68.868 -0.062 0.000 1.124 59 T HN 0.895 nan 8.240 nan 0.000 0.467 60 G N 1.100 109.889 108.800 -0.019 0.000 2.599 60 G HA2 0.616 4.576 3.960 0.000 0.000 0.264 60 G HA3 0.616 4.576 3.960 0.000 0.000 0.264 60 G C -0.374 174.496 174.900 -0.051 0.000 1.200 60 G CA -0.114 44.967 45.100 -0.031 0.000 0.896 60 G HN 1.374 nan 8.290 nan 0.000 0.536 61 S N -1.176 114.481 115.700 -0.072 0.000 2.627 61 S HA 0.338 4.808 4.470 0.000 0.000 0.268 61 S C -0.348 174.175 174.600 -0.128 0.000 1.130 61 S CA -0.745 57.400 58.200 -0.092 0.000 0.819 61 S CB 0.978 64.119 63.200 -0.098 0.000 1.100 61 S HN 0.527 nan 8.310 nan 0.000 0.465 62 N N 0.697 119.316 118.700 -0.135 0.000 2.143 62 N HA 0.154 4.894 4.740 0.000 0.000 0.222 62 N C -1.345 174.045 175.510 -0.200 0.000 1.264 62 N CA 0.008 52.960 53.050 -0.163 0.000 0.897 62 N CB 0.717 39.142 38.487 -0.103 0.000 1.092 62 N HN 0.622 nan 8.380 nan 0.000 0.516 63 D N -0.279 120.013 120.400 -0.180 0.000 2.392 63 D HA 0.161 4.801 4.640 0.000 0.000 0.228 63 D C 0.604 176.791 176.300 -0.189 0.000 1.074 63 D CA -0.532 53.378 54.000 -0.150 0.000 0.838 63 D CB 0.743 41.491 40.800 -0.086 0.000 1.067 63 D HN -0.034 nan 8.370 nan 0.000 0.511 64 Y N 2.536 122.748 120.300 -0.148 0.000 2.465 64 Y HA -0.159 4.391 4.550 0.000 0.000 0.289 64 Y C 2.305 177.905 175.900 -0.500 0.000 1.150 64 Y CA 0.938 58.890 58.100 -0.248 0.000 1.293 64 Y CB 0.108 38.453 38.460 -0.191 0.000 0.977 64 Y HN 0.607 nan 8.280 nan 0.000 0.556 65 A N -0.348 122.277 122.820 -0.326 0.000 2.172 65 A HA -0.152 4.168 4.320 0.000 0.000 0.216 65 A C 1.634 179.121 177.584 -0.161 0.000 1.154 65 A CA 1.633 53.461 52.037 -0.349 0.000 0.701 65 A CB -0.348 18.573 19.000 -0.132 0.000 0.789 65 A HN 0.368 nan 8.150 nan 0.000 0.465 66 D N -0.630 119.696 120.400 -0.123 0.000 2.271 66 D HA -0.074 4.566 4.640 0.000 0.000 0.206 66 D C 2.035 178.310 176.300 -0.042 0.000 0.967 66 D CA 1.665 55.623 54.000 -0.070 0.000 0.867 66 D CB -0.385 40.371 40.800 -0.072 0.000 0.960 66 D HN 0.608 nan 8.370 nan 0.000 0.509 67 T N -0.981 113.552 114.554 -0.035 0.000 3.163 67 T HA 0.175 4.525 4.350 0.000 0.000 0.260 67 T C 1.014 175.743 174.700 0.048 0.000 1.156 67 T CA 0.037 62.154 62.100 0.027 0.000 1.072 67 T CB -0.215 68.718 68.868 0.107 0.000 0.937 67 T HN 0.058 nan 8.240 nan 0.000 0.528 68 A N 2.186 125.026 122.820 0.034 0.000 2.567 68 A HA 0.314 4.634 4.320 0.000 0.000 0.240 68 A C 0.610 178.228 177.584 0.057 0.000 1.053 68 A CA 0.120 52.206 52.037 0.081 0.000 0.755 68 A CB -0.535 18.513 19.000 0.081 0.000 0.978 68 A HN 0.561 nan 8.150 nan 0.000 0.507 69 D N 1.057 121.495 120.400 0.063 0.000 2.739 69 D HA -0.114 4.526 4.640 0.000 0.000 0.240 69 D C -0.369 175.953 176.300 0.037 0.000 1.114 69 D CA 1.559 55.585 54.000 0.043 0.000 0.695 69 D CB -1.817 39.003 40.800 0.033 0.000 1.078 69 D HN 0.444 nan 8.370 nan 0.000 0.434 70 S N 0.367 116.093 115.700 0.043 0.000 2.457 70 S HA 0.176 4.646 4.470 0.000 0.000 0.289 70 S C 1.155 175.776 174.600 0.035 0.000 1.163 70 S CA -0.833 57.390 58.200 0.037 0.000 1.078 70 S CB 1.658 64.885 63.200 0.044 0.000 0.987 70 S HN 0.047 nan 8.310 nan 0.000 0.482 71 D N 1.939 122.356 120.400 0.029 0.000 2.149 71 D HA 0.067 4.707 4.640 0.000 0.000 0.201 71 D C 0.311 176.630 176.300 0.031 0.000 0.972 71 D CA 1.199 55.216 54.000 0.028 0.000 0.835 71 D CB 0.260 41.073 40.800 0.022 0.000 0.966 71 D HN 0.428 nan 8.370 nan 0.000 0.476 72 I N 0.664 121.251 120.570 0.030 0.000 2.533 72 I HA 0.223 4.393 4.170 0.000 0.000 0.290 72 I C -0.986 175.153 176.117 0.036 0.000 1.056 72 I CA -0.762 60.557 61.300 0.032 0.000 1.057 72 I CB 3.201 41.216 38.000 0.025 0.000 1.240 72 I HN -0.403 nan 8.210 nan 0.000 0.423 73 V N 7.008 126.947 119.914 0.043 0.000 2.443 73 V HA 0.458 4.578 4.120 0.000 0.000 0.293 73 V C -0.195 175.928 176.094 0.047 0.000 1.021 73 V CA -0.378 61.951 62.300 0.048 0.000 0.848 73 V CB 1.870 33.728 31.823 0.058 0.000 0.998 73 V HN 0.471 nan 8.190 nan 0.000 0.424 74 I N 5.892 126.486 120.570 0.042 0.000 2.336 74 I HA 0.454 4.624 4.170 0.000 0.000 0.292 74 I C -0.287 175.854 176.117 0.040 0.000 0.991 74 I CA -0.246 61.077 61.300 0.039 0.000 1.227 74 I CB 1.476 39.494 38.000 0.031 0.000 1.366 74 I HN 0.426 nan 8.210 nan 0.000 0.466 75 I N 5.917 126.511 120.570 0.041 0.000 2.306 75 I HA 0.144 4.314 4.170 0.000 0.000 0.288 75 I C 0.972 177.107 176.117 0.031 0.000 1.036 75 I CA -0.065 61.259 61.300 0.039 0.000 1.221 75 I CB 1.179 39.203 38.000 0.040 0.000 1.385 75 I HN 0.668 nan 8.210 nan 0.000 0.472 76 T N 1.499 116.067 114.554 0.023 0.000 3.092 76 T HA 0.289 4.639 4.350 0.000 0.000 0.258 76 T C 0.811 175.517 174.700 0.010 0.000 1.031 76 T CA -0.338 61.771 62.100 0.015 0.000 0.925 76 T CB 0.259 69.129 68.868 0.004 0.000 1.036 76 T HN 0.521 nan 8.240 nan 0.000 0.544 77 A N 1.102 123.931 122.820 0.015 0.000 2.639 77 A HA 0.617 4.937 4.320 0.000 0.000 0.295 77 A C 0.809 178.400 177.584 0.012 0.000 1.443 77 A CA -0.050 51.995 52.037 0.013 0.000 1.117 77 A CB -1.015 17.999 19.000 0.023 0.000 1.098 77 A HN 0.769 nan 8.150 nan 0.000 0.552 78 G N 1.124 109.928 108.800 0.006 0.000 2.696 78 G HA2 0.564 4.525 3.960 0.000 0.000 0.295 78 G HA3 0.564 4.525 3.960 0.000 0.000 0.295 78 G C -0.749 174.153 174.900 0.003 0.000 1.398 78 G CA -0.746 44.359 45.100 0.008 0.000 0.920 78 G HN 0.529 nan 8.290 nan 0.000 0.492 91 L N 0.491 121.722 121.223 0.013 0.000 2.141 91 L HA -0.008 4.332 4.340 0.000 0.000 0.209 91 L C 2.072 178.949 176.870 0.012 0.000 1.094 91 L CA 2.292 57.141 54.840 0.015 0.000 0.763 91 L CB -0.339 41.730 42.059 0.018 0.000 0.908 91 L HN 0.375 nan 8.230 nan 0.000 0.437 92 M N -0.739 118.866 119.600 0.009 0.000 2.123 92 M HA -0.093 4.387 4.480 0.000 0.000 0.263 92 M C 2.091 178.394 176.300 0.005 0.000 1.069 92 M CA 1.565 56.869 55.300 0.006 0.000 1.133 92 M CB -0.722 31.881 32.600 0.006 0.000 1.356 92 M HN 0.019 nan 8.290 nan 0.000 0.415 93 K N 0.342 120.745 120.400 0.005 0.000 2.001 93 K HA -0.151 4.169 4.320 0.000 0.000 0.214 93 K C 1.794 178.397 176.600 0.005 0.000 1.050 93 K CA 1.889 58.179 56.287 0.005 0.000 0.934 93 K CB -0.563 31.940 32.500 0.005 0.000 0.718 93 K HN 0.514 nan 8.250 nan 0.000 0.443 94 N N 0.375 119.079 118.700 0.006 0.000 2.309 94 N HA -0.097 4.643 4.740 0.000 0.000 0.182 94 N C 1.849 177.361 175.510 0.003 0.000 1.018 94 N CA 0.480 53.534 53.050 0.007 0.000 0.876 94 N CB -0.042 38.451 38.487 0.010 0.000 0.972 94 N HN 0.190 nan 8.380 nan 0.000 0.434 95 A N 1.328 124.149 122.820 0.002 0.000 1.858 95 A HA -0.063 4.257 4.320 0.000 0.000 0.216 95 A C 2.382 179.960 177.584 -0.011 0.000 1.190 95 A CA 1.854 53.888 52.037 -0.005 0.000 0.617 95 A CB -1.234 17.765 19.000 -0.002 0.000 0.827 95 A HN 0.368 nan 8.150 nan 0.000 0.443 96 G N -0.358 108.438 108.800 -0.007 0.000 2.443 96 G HA2 -0.099 3.861 3.960 0.000 0.000 0.219 96 G HA3 -0.099 3.861 3.960 0.000 0.000 0.219 96 G C 1.485 176.382 174.900 -0.005 0.000 1.131 96 G CA 1.017 46.112 45.100 -0.009 0.000 0.775 96 G HN 0.489 nan 8.290 nan 0.000 0.547 97 I N 0.400 120.971 120.570 0.002 0.000 2.163 97 I HA -0.138 4.032 4.170 0.000 0.000 0.240 97 I C 2.740 178.863 176.117 0.010 0.000 1.081 97 I CA 0.555 61.862 61.300 0.010 0.000 1.353 97 I CB -0.345 37.662 38.000 0.013 0.000 1.054 97 I HN 0.008 nan 8.210 nan 0.000 0.407 98 V N 1.175 121.090 119.914 0.002 0.000 2.343 98 V HA -0.317 3.803 4.120 0.000 0.000 0.247 98 V C 2.527 178.609 176.094 -0.020 0.000 1.051 98 V CA 2.059 64.357 62.300 -0.004 0.000 1.036 98 V CB -0.859 30.957 31.823 -0.012 0.000 0.654 98 V HN 0.434 nan 8.190 nan 0.000 0.451 99 K N 0.345 120.727 120.400 -0.030 0.000 2.001 99 K HA -0.297 4.023 4.320 0.000 0.000 0.214 99 K C 2.326 178.898 176.600 -0.047 0.000 1.050 99 K CA 2.306 58.565 56.287 -0.047 0.000 0.934 99 K CB -0.312 32.161 32.500 -0.046 0.000 0.718 99 K HN 0.538 nan 8.250 nan 0.000 0.443 100 E N 0.258 120.440 120.200 -0.029 0.000 2.077 100 E HA -0.149 4.201 4.350 0.000 0.000 0.193 100 E C 1.987 178.564 176.600 -0.038 0.000 0.989 100 E CA 1.324 57.707 56.400 -0.028 0.000 0.800 100 E CB 0.094 29.795 29.700 0.001 0.000 0.746 100 E HN 0.232 nan 8.360 nan 0.000 0.452 101 V N 1.099 121.015 119.914 0.003 0.000 2.287 101 V HA -0.284 3.836 4.120 0.000 0.000 0.248 101 V C 2.450 178.504 176.094 -0.067 0.000 1.053 101 V CA 2.271 64.589 62.300 0.031 0.000 1.027 101 V CB -0.943 30.930 31.823 0.083 0.000 0.646 101 V HN 0.356 nan 8.190 nan 0.000 0.447 102 T N -0.466 114.055 114.554 -0.055 0.000 2.674 102 T HA -0.202 4.148 4.350 0.000 0.000 0.265 102 T C 1.681 176.313 174.700 -0.114 0.000 1.039 102 T CA 1.653 63.711 62.100 -0.069 0.000 1.150 102 T CB -0.480 68.353 68.868 -0.058 0.000 0.864 102 T HN 0.454 nan 8.240 nan 0.000 0.427 103 D N 1.320 121.648 120.400 -0.120 0.000 2.172 103 D HA -0.113 4.527 4.640 0.000 0.000 0.196 103 D C 2.122 178.314 176.300 -0.181 0.000 0.999 103 D CA 0.936 54.857 54.000 -0.132 0.000 0.856 103 D CB -0.401 40.332 40.800 -0.112 0.000 0.934 103 D HN 0.322 nan 8.370 nan 0.000 0.453 104 N N 0.859 119.393 118.700 -0.277 0.000 2.109 104 N HA -0.075 4.665 4.740 0.000 0.000 0.188 104 N C 2.255 177.532 175.510 -0.388 0.000 1.034 104 N CA 0.720 53.491 53.050 -0.466 0.000 0.846 104 N CB -0.380 37.491 38.487 -1.026 0.000 1.010 104 N HN 0.383 nan 8.380 nan 0.000 0.425 105 I N -0.845 119.513 120.570 -0.353 0.000 2.264 105 I HA -0.188 3.982 4.170 0.000 0.000 0.248 105 I C 1.869 177.974 176.117 -0.019 0.000 1.111 105 I CA 1.200 62.446 61.300 -0.089 0.000 1.382 105 I CB -0.478 37.525 38.000 0.005 0.000 1.060 105 I HN -0.058 nan 8.210 nan 0.000 0.418 106 M N 1.522 121.078 119.600 -0.072 0.000 2.279 106 M HA -0.107 4.373 4.480 0.000 0.000 0.264 106 M C 2.000 178.239 176.300 -0.100 0.000 1.062 106 M CA 1.561 56.821 55.300 -0.066 0.000 1.099 106 M CB -1.078 31.473 32.600 -0.082 0.000 1.394 106 M HN 0.306 nan 8.290 nan 0.000 0.426 107 K N -1.050 119.250 120.400 -0.167 0.000 2.504 107 K HA -0.083 4.237 4.320 0.000 0.000 0.195 107 K C 1.155 177.435 176.600 -0.532 0.000 1.036 107 K CA 0.679 56.763 56.287 -0.339 0.000 0.984 107 K CB 0.073 32.317 32.500 -0.427 0.000 0.788 107 K HN 0.508 nan 8.250 nan 0.000 0.488 108 H N -2.064 116.983 119.070 -0.037 0.000 3.457 108 H HA 0.229 4.785 4.556 0.000 0.000 0.255 108 H C -0.158 175.171 175.328 0.002 0.000 1.082 108 H CA -0.036 56.008 56.048 -0.006 0.000 1.189 108 H CB 1.271 31.045 29.762 0.020 0.000 1.511 108 H HN -0.135 nan 8.280 nan 0.000 0.527 109 S N 1.513 117.266 115.700 0.088 0.000 2.596 109 S HA 0.138 4.608 4.470 0.000 0.000 0.318 109 S C 1.043 175.657 174.600 0.022 0.000 1.097 109 S CA -0.723 57.511 58.200 0.057 0.000 1.080 109 S CB 2.293 65.530 63.200 0.063 0.000 0.991 109 S HN 0.398 nan 8.310 nan 0.000 0.471 110 K N 3.255 123.665 120.400 0.017 0.000 2.001 110 K HA -0.093 4.227 4.320 0.000 0.000 0.214 110 K C 0.611 177.217 176.600 0.010 0.000 1.050 110 K CA 1.508 57.799 56.287 0.006 0.000 0.934 110 K CB -0.016 32.489 32.500 0.009 0.000 0.718 110 K HN 0.481 nan 8.250 nan 0.000 0.443 111 N N 1.016 119.728 118.700 0.020 0.000 2.685 111 N HA 0.255 4.995 4.740 0.000 0.000 0.252 111 N C -2.910 172.621 175.510 0.035 0.000 1.261 111 N CA -1.232 51.834 53.050 0.027 0.000 0.768 111 N CB 1.483 39.986 38.487 0.027 0.000 1.304 111 N HN 0.145 nan 8.380 nan 0.000 0.536 112 P HA 0.480 nan 4.420 nan 0.000 0.287 112 P C -0.825 176.507 177.300 0.053 0.000 1.292 112 P CA -0.705 62.421 63.100 0.044 0.000 0.879 112 P CB 2.071 33.798 31.700 0.044 0.000 1.214 113 I N 1.983 122.584 120.570 0.052 0.000 2.304 113 I HA 0.308 4.478 4.170 0.000 0.000 0.291 113 I C 0.794 176.949 176.117 0.062 0.000 1.018 113 I CA -0.664 60.672 61.300 0.060 0.000 1.260 113 I CB 0.085 38.115 38.000 0.051 0.000 1.390 113 I HN 0.249 nan 8.210 nan 0.000 0.475 114 I N 7.098 127.714 120.570 0.076 0.000 2.440 114 I HA 0.361 4.531 4.170 0.000 0.000 0.294 114 I C 0.118 176.278 176.117 0.073 0.000 0.995 114 I CA -0.435 60.908 61.300 0.072 0.000 1.306 114 I CB 1.467 39.514 38.000 0.079 0.000 1.407 114 I HN 0.333 nan 8.210 nan 0.000 0.501 115 I N 6.330 126.936 120.570 0.061 0.000 2.495 115 I HA 0.219 4.389 4.170 0.000 0.000 0.277 115 I C -0.356 175.793 176.117 0.052 0.000 1.045 115 I CA -0.585 60.750 61.300 0.058 0.000 1.135 115 I CB 1.454 39.483 38.000 0.049 0.000 1.241 115 I HN 0.206 nan 8.210 nan 0.000 0.469 116 V N 6.652 126.598 119.914 0.053 0.000 2.811 116 V HA 0.122 4.242 4.120 0.000 0.000 0.302 116 V C 0.769 176.890 176.094 0.046 0.000 1.063 116 V CA -0.030 62.295 62.300 0.042 0.000 1.088 116 V CB 1.652 33.491 31.823 0.027 0.000 0.982 116 V HN 0.566 nan 8.190 nan 0.000 0.485 117 V N 2.036 121.975 119.914 0.042 0.000 3.355 117 V HA 0.139 4.259 4.120 0.000 0.000 0.330 117 V C 0.670 176.792 176.094 0.046 0.000 1.479 117 V CA 0.051 62.380 62.300 0.049 0.000 1.150 117 V CB 0.269 32.118 31.823 0.043 0.000 1.044 117 V HN 0.803 nan 8.190 nan 0.000 0.501 118 S N 1.275 116.999 115.700 0.039 0.000 2.549 118 S HA 0.479 4.949 4.470 0.000 0.000 0.260 118 S C -0.037 174.591 174.600 0.047 0.000 1.217 118 S CA -0.222 57.999 58.200 0.034 0.000 1.001 118 S CB 0.370 63.584 63.200 0.024 0.000 1.059 118 S HN 0.605 nan 8.310 nan 0.000 0.537 119 N N 1.195 119.919 118.700 0.040 0.000 2.431 119 N HA 0.281 5.021 4.740 0.000 0.000 0.275 119 N C -3.193 172.340 175.510 0.038 0.000 1.091 119 N CA -0.898 52.182 53.050 0.050 0.000 0.922 119 N CB 1.926 40.439 38.487 0.043 0.000 1.666 119 N HN 0.284 nan 8.380 nan 0.000 0.484 120 P HA 0.058 nan 4.420 nan 0.000 0.266 120 P C 1.146 178.484 177.300 0.063 0.000 1.215 120 P CA -0.239 62.898 63.100 0.062 0.000 0.763 120 P CB 1.207 32.938 31.700 0.051 0.000 0.806 121 L N 2.982 124.260 121.223 0.092 0.000 2.051 121 L HA -0.250 4.090 4.340 0.000 0.000 0.214 121 L C 1.776 178.670 176.870 0.040 0.000 1.076 121 L CA 1.958 56.844 54.840 0.076 0.000 0.758 121 L CB -0.258 41.869 42.059 0.114 0.000 0.890 121 L HN 0.305 nan 8.230 nan 0.000 0.433 122 D N -0.246 120.176 120.400 0.037 0.000 2.085 122 D HA -0.166 4.474 4.640 0.000 0.000 0.199 122 D C 2.277 178.587 176.300 0.017 0.000 0.981 122 D CA 1.687 55.711 54.000 0.039 0.000 0.834 122 D CB -0.211 40.619 40.800 0.049 0.000 0.992 122 D HN 0.411 nan 8.370 nan 0.000 0.457 123 I N 1.077 121.669 120.570 0.036 0.000 2.145 123 I HA -0.301 3.870 4.170 0.000 0.000 0.244 123 I C 2.401 178.539 176.117 0.035 0.000 1.075 123 I CA 0.978 62.313 61.300 0.059 0.000 1.332 123 I CB -0.213 37.821 38.000 0.056 0.000 1.033 123 I HN 0.014 nan 8.210 nan 0.000 0.410 124 M N -0.262 119.342 119.600 0.006 0.000 2.229 124 M HA -0.113 4.368 4.480 0.000 0.000 0.264 124 M C 2.315 178.575 176.300 -0.066 0.000 1.063 124 M CA 1.698 56.987 55.300 -0.017 0.000 1.114 124 M CB -1.564 31.037 32.600 0.001 0.000 1.387 124 M HN 0.230 nan 8.290 nan 0.000 0.420 125 T N -1.300 113.186 114.554 -0.112 0.000 2.951 125 T HA -0.124 4.226 4.350 0.000 0.000 0.268 125 T C 1.691 176.090 174.700 -0.502 0.000 1.073 125 T CA 1.298 63.266 62.100 -0.220 0.000 1.134 125 T CB -0.347 68.417 68.868 -0.173 0.000 0.884 125 T HN 0.407 nan 8.240 nan 0.000 0.479 126 H N 1.466 120.153 119.070 -0.638 0.000 2.326 126 H HA 0.040 4.596 4.556 0.000 0.000 0.301 126 H C 2.025 177.265 175.328 -0.147 0.000 1.081 126 H CA 1.224 56.906 56.048 -0.610 0.000 1.334 126 H CB -0.703 28.908 29.762 -0.253 0.000 1.385 126 H HN 0.102 nan 8.280 nan 0.000 0.504 127 V N 1.099 120.882 119.914 -0.218 0.000 2.287 127 V HA -0.282 3.838 4.120 0.000 0.000 0.248 127 V C 2.830 178.831 176.094 -0.154 0.000 1.053 127 V CA 1.853 64.022 62.300 -0.218 0.000 1.027 127 V CB -1.470 30.285 31.823 -0.113 0.000 0.646 127 V HN 0.687 nan 8.190 nan 0.000 0.447 128 A N -0.605 122.158 122.820 -0.095 0.000 1.865 128 A HA -0.313 4.007 4.320 0.000 0.000 0.217 128 A C 1.966 179.539 177.584 -0.019 0.000 1.191 128 A CA 2.259 54.268 52.037 -0.047 0.000 0.623 128 A CB -1.066 17.927 19.000 -0.012 0.000 0.826 128 A HN 0.749 nan 8.150 nan 0.000 0.444 129 W N 1.353 122.566 121.300 -0.146 0.000 2.335 129 W HA -0.264 4.397 4.660 0.000 0.000 0.311 129 W C 2.213 178.702 176.519 -0.050 0.000 1.213 129 W CA 3.182 60.495 57.345 -0.054 0.000 1.274 129 W CB -0.676 28.801 29.460 0.029 0.000 1.148 129 W HN 0.351 nan 8.180 nan 0.000 0.498 130 V N 0.249 119.905 119.914 -0.429 0.000 2.490 130 V HA -0.181 3.939 4.120 0.000 0.000 0.250 130 V C 2.174 178.006 176.094 -0.437 0.000 1.061 130 V CA 2.017 63.930 62.300 -0.645 0.000 1.064 130 V CB -0.829 30.741 31.823 -0.421 0.000 0.670 130 V HN 0.168 nan 8.190 nan 0.000 0.461 131 R N 1.497 121.825 120.500 -0.286 0.000 2.246 131 R HA 0.125 4.465 4.340 0.000 0.000 0.199 131 R C 2.569 178.758 176.300 -0.186 0.000 0.984 131 R CA 1.254 57.231 56.100 -0.204 0.000 1.015 131 R CB -0.718 29.495 30.300 -0.145 0.000 0.930 131 R HN 0.824 nan 8.270 nan 0.000 0.475 132 S N -0.399 115.182 115.700 -0.199 0.000 2.436 132 S HA 0.019 4.489 4.470 0.000 0.000 0.228 132 S C 1.497 176.003 174.600 -0.158 0.000 1.014 132 S CA 0.658 58.777 58.200 -0.136 0.000 0.950 132 S CB -0.106 63.059 63.200 -0.059 0.000 0.784 132 S HN 0.405 nan 8.310 nan 0.000 0.504 133 G N 1.141 109.779 108.800 -0.270 0.000 2.249 133 G HA2 -0.234 3.726 3.960 0.000 0.000 0.273 133 G HA3 -0.234 3.726 3.960 0.000 0.000 0.273 133 G C -0.169 174.657 174.900 -0.123 0.000 1.036 133 G CA 0.734 45.698 45.100 -0.227 0.000 0.824 133 G HN 0.568 nan 8.290 nan 0.000 0.504 134 L N -0.536 120.636 121.223 -0.085 0.000 2.332 134 L HA 0.562 4.902 4.340 0.000 0.000 0.269 134 L C -1.925 175.092 176.870 0.244 0.000 1.016 134 L CA -2.701 52.183 54.840 0.073 0.000 0.809 134 L CB 1.603 43.730 42.059 0.112 0.000 1.280 134 L HN -0.162 nan 8.230 nan 0.000 0.447 135 P HA 0.019 nan 4.420 nan 0.000 0.267 135 P C -0.210 177.300 177.300 0.350 0.000 1.205 135 P CA -0.280 62.979 63.100 0.264 0.000 0.765 135 P CB 0.374 32.160 31.700 0.144 0.000 0.828 136 K N 1.932 122.549 120.400 0.363 0.000 2.520 136 K HA -0.185 4.135 4.320 0.000 0.000 0.197 136 K C 0.336 176.936 176.600 -0.000 0.000 1.043 136 K CA 1.524 57.819 56.287 0.013 0.000 0.944 136 K CB -0.320 31.891 32.500 -0.481 0.000 0.770 136 K HN 0.287 nan 8.250 nan 0.000 0.480 137 E N 0.738 120.970 120.200 0.052 0.000 2.463 137 E HA 0.047 4.397 4.350 0.000 0.000 0.191 137 E C 0.834 177.475 176.600 0.067 0.000 1.083 137 E CA 0.229 56.649 56.400 0.033 0.000 0.872 137 E CB 0.301 30.018 29.700 0.029 0.000 0.966 137 E HN 0.307 nan 8.360 nan 0.000 0.491 138 R N -0.495 120.074 120.500 0.114 0.000 2.531 138 R HA 0.233 4.573 4.340 0.000 0.000 0.316 138 R C -0.468 175.918 176.300 0.144 0.000 0.955 138 R CA 0.056 56.226 56.100 0.118 0.000 1.120 138 R CB 1.451 31.822 30.300 0.119 0.000 1.361 138 R HN -0.063 nan 8.270 nan 0.000 0.534 139 V N 4.114 124.142 119.914 0.190 0.000 2.378 139 V HA 0.454 4.574 4.120 0.000 0.000 0.288 139 V C 0.022 176.240 176.094 0.206 0.000 1.016 139 V CA -0.708 61.723 62.300 0.218 0.000 0.840 139 V CB 1.426 33.463 31.823 0.356 0.000 0.994 139 V HN 0.128 nan 8.190 nan 0.000 0.431 140 I N 1.720 122.381 120.570 0.152 0.000 3.145 140 I HA 1.045 5.215 4.170 0.000 0.000 0.313 140 I C 0.145 176.329 176.117 0.112 0.000 1.122 140 I CA -0.983 60.401 61.300 0.140 0.000 0.987 140 I CB 2.594 40.648 38.000 0.090 0.000 1.236 140 I HN 0.583 nan 8.210 nan 0.000 0.453 141 G N 3.112 111.976 108.800 0.107 0.000 2.566 141 G HA2 0.564 4.524 3.960 0.000 0.000 0.311 141 G HA3 0.564 4.524 3.960 0.000 0.000 0.311 141 G C -0.997 173.941 174.900 0.063 0.000 1.322 141 G CA -0.606 44.541 45.100 0.079 0.000 0.969 141 G HN 0.516 nan 8.290 nan 0.000 0.490 142 M N 2.967 122.605 119.600 0.063 0.000 2.069 142 M HA 0.598 5.078 4.480 0.000 0.000 0.349 142 M C 0.244 176.595 176.300 0.085 0.000 1.194 142 M CA -0.668 54.670 55.300 0.062 0.000 1.081 142 M CB 0.652 33.288 32.600 0.061 0.000 1.500 142 M HN 0.683 nan 8.290 nan 0.000 0.438 143 A N 3.853 126.709 122.820 0.060 0.000 1.998 143 A HA 0.339 4.659 4.320 0.000 0.000 0.180 143 A C 1.378 178.980 177.584 0.029 0.000 1.858 143 A CA 0.538 52.616 52.037 0.069 0.000 1.403 143 A CB -0.718 18.214 19.000 -0.114 0.000 1.550 143 A HN 0.724 nan 8.150 nan 0.000 0.385 144 G N 0.384 109.182 108.800 -0.005 0.000 2.404 144 G HA2 -0.018 3.942 3.960 0.000 0.000 0.215 144 G HA3 -0.018 3.942 3.960 0.000 0.000 0.215 144 G C 1.410 176.329 174.900 0.030 0.000 1.174 144 G CA 1.636 46.736 45.100 0.000 0.000 0.780 144 G HN 0.404 nan 8.290 nan 0.000 0.537 145 V N 0.763 120.695 119.914 0.031 0.000 2.469 145 V HA -0.157 3.963 4.120 0.000 0.000 0.251 145 V C 2.646 178.764 176.094 0.039 0.000 1.064 145 V CA 1.661 63.979 62.300 0.029 0.000 1.066 145 V CB -0.451 31.387 31.823 0.025 0.000 0.667 145 V HN 0.343 nan 8.190 nan 0.000 0.461 146 L N 0.259 121.520 121.223 0.064 0.000 2.049 146 L HA -0.061 4.279 4.340 0.000 0.000 0.203 146 L C 2.176 179.084 176.870 0.062 0.000 1.074 146 L CA 1.967 56.847 54.840 0.067 0.000 0.749 146 L CB -0.895 41.221 42.059 0.095 0.000 0.907 146 L HN 0.246 nan 8.230 nan 0.000 0.439 147 D N 0.186 120.648 120.400 0.104 0.000 2.158 147 D HA -0.206 4.434 4.640 0.000 0.000 0.197 147 D C 2.112 178.454 176.300 0.070 0.000 0.995 147 D CA 1.583 55.635 54.000 0.087 0.000 0.846 147 D CB -0.144 40.715 40.800 0.099 0.000 0.941 147 D HN 0.526 nan 8.370 nan 0.000 0.456 148 A N 0.957 123.823 122.820 0.076 0.000 1.969 148 A HA 0.030 4.350 4.320 0.000 0.000 0.218 148 A C 2.317 179.917 177.584 0.027 0.000 1.169 148 A CA 1.836 53.927 52.037 0.090 0.000 0.635 148 A CB -0.449 18.586 19.000 0.058 0.000 0.810 148 A HN 0.238 nan 8.150 nan 0.000 0.445 149 A N -0.249 122.566 122.820 -0.008 0.000 1.930 149 A HA -0.093 4.227 4.320 0.000 0.000 0.217 149 A C 2.253 179.754 177.584 -0.138 0.000 1.175 149 A CA 1.351 53.357 52.037 -0.051 0.000 0.627 149 A CB -0.359 18.624 19.000 -0.027 0.000 0.815 149 A HN 0.536 nan 8.150 nan 0.000 0.443 150 R N -1.928 118.455 120.500 -0.195 0.000 2.062 150 R HA -0.020 4.320 4.340 0.000 0.000 0.229 150 R C 2.002 177.793 176.300 -0.848 0.000 1.128 150 R CA 1.282 57.065 56.100 -0.529 0.000 0.960 150 R CB -0.489 29.569 30.300 -0.402 0.000 0.855 150 R HN 0.498 nan 8.270 nan 0.000 0.432 151 F N 2.276 121.901 119.950 -0.542 0.000 2.126 151 F HA -0.169 4.358 4.527 0.000 0.000 0.299 151 F C 1.986 177.652 175.800 -0.224 0.000 1.096 151 F CA 1.531 59.343 58.000 -0.312 0.000 1.255 151 F CB -0.274 38.670 39.000 -0.094 0.000 0.997 151 F HN -0.128 nan 8.300 nan 0.000 0.479 152 R N -0.211 120.206 120.500 -0.137 0.000 2.092 152 R HA -0.123 4.217 4.340 0.000 0.000 0.231 152 R C 2.548 178.774 176.300 -0.123 0.000 1.119 152 R CA 1.625 57.623 56.100 -0.171 0.000 0.970 152 R CB -0.570 29.658 30.300 -0.120 0.000 0.864 152 R HN 0.420 nan 8.270 nan 0.000 0.440 153 S N 0.297 115.899 115.700 -0.163 0.000 2.387 153 S HA -0.074 4.396 4.470 0.000 0.000 0.226 153 S C 1.920 176.587 174.600 0.112 0.000 1.026 153 S CA 0.743 58.903 58.200 -0.066 0.000 0.972 153 S CB -0.561 62.584 63.200 -0.093 0.000 0.814 153 S HN 0.308 nan 8.310 nan 0.000 0.477 154 F N 1.319 121.317 119.950 0.080 0.000 2.234 154 F HA 0.089 4.616 4.527 0.000 0.000 0.299 154 F C 2.327 178.160 175.800 0.056 0.000 1.087 154 F CA 0.506 58.558 58.000 0.088 0.000 1.340 154 F CB -0.362 38.731 39.000 0.155 0.000 1.031 154 F HN 0.201 nan 8.300 nan 0.000 0.500 155 I N 0.301 120.980 120.570 0.182 0.000 2.202 155 I HA -0.251 3.919 4.170 0.000 0.000 0.242 155 I C 2.739 178.880 176.117 0.039 0.000 1.091 155 I CA 1.040 62.374 61.300 0.056 0.000 1.368 155 I CB -0.569 37.371 38.000 -0.100 0.000 1.058 155 I HN 0.055 nan 8.210 nan 0.000 0.410 156 A N 0.602 123.438 122.820 0.028 0.000 1.978 156 A HA -0.220 4.100 4.320 0.000 0.000 0.220 156 A C 2.330 179.939 177.584 0.042 0.000 1.170 156 A CA 1.605 53.654 52.037 0.020 0.000 0.636 156 A CB -0.542 18.464 19.000 0.009 0.000 0.810 156 A HN 0.380 nan 8.150 nan 0.000 0.448 157 M N -1.640 118.007 119.600 0.079 0.000 2.200 157 M HA -0.088 4.392 4.480 0.000 0.000 0.265 157 M C 2.100 178.434 176.300 0.056 0.000 1.066 157 M CA 1.691 57.036 55.300 0.075 0.000 1.127 157 M CB -0.280 32.386 32.600 0.110 0.000 1.379 157 M HN 0.417 nan 8.290 nan 0.000 0.420 158 E N 0.925 121.164 120.200 0.065 0.000 2.152 158 E HA -0.044 4.306 4.350 0.000 0.000 0.192 158 E C 1.601 178.219 176.600 0.029 0.000 0.983 158 E CA 1.132 57.561 56.400 0.048 0.000 0.818 158 E CB 0.099 29.837 29.700 0.063 0.000 0.758 158 E HN 0.476 nan 8.360 nan 0.000 0.467 159 L N -2.269 118.968 121.223 0.023 0.000 2.642 159 L HA 0.369 4.709 4.340 0.000 0.000 0.233 159 L C 1.014 177.889 176.870 0.008 0.000 1.077 159 L CA 0.161 55.008 54.840 0.011 0.000 0.879 159 L CB 0.569 42.629 42.059 0.002 0.000 1.151 159 L HN 0.236 nan 8.230 nan 0.000 0.495 160 G N 2.006 110.813 108.800 0.011 0.000 2.326 160 G HA2 -0.166 3.794 3.960 0.000 0.000 0.286 160 G HA3 -0.166 3.794 3.960 0.000 0.000 0.286 160 G C -0.183 174.718 174.900 0.002 0.000 1.096 160 G CA 0.240 45.345 45.100 0.008 0.000 1.003 160 G HN 0.249 nan 8.290 nan 0.000 0.503 161 V N -2.931 116.982 119.914 -0.002 0.000 3.040 161 V HA 0.912 5.032 4.120 0.000 0.000 0.312 161 V C 0.864 176.953 176.094 -0.010 0.000 1.115 161 V CA -0.441 61.854 62.300 -0.007 0.000 0.998 161 V CB 1.519 33.335 31.823 -0.012 0.000 1.042 161 V HN 1.371 nan 8.190 nan 0.000 0.433 162 S N 1.786 117.480 115.700 -0.011 0.000 2.558 162 S HA 0.119 4.589 4.470 0.000 0.000 0.293 162 S C 0.997 175.585 174.600 -0.019 0.000 1.292 162 S CA 0.117 58.310 58.200 -0.013 0.000 1.063 162 S CB 0.040 63.233 63.200 -0.013 0.000 0.831 162 S HN 0.730 nan 8.310 nan 0.000 0.499 163 M N 3.541 123.129 119.600 -0.020 0.000 2.557 163 M HA -0.044 4.436 4.480 0.000 0.000 0.259 163 M C 2.151 178.432 176.300 -0.032 0.000 1.086 163 M CA 0.766 56.048 55.300 -0.030 0.000 1.096 163 M CB -0.209 32.374 32.600 -0.028 0.000 1.424 163 M HN 0.794 nan 8.290 nan 0.000 0.488 164 Q N 0.753 120.538 119.800 -0.025 0.000 2.369 164 Q HA -0.139 4.201 4.340 0.000 0.000 0.206 164 Q C 0.170 176.153 176.000 -0.028 0.000 0.963 164 Q CA 0.928 56.716 55.803 -0.025 0.000 0.894 164 Q CB 0.325 29.051 28.738 -0.019 0.000 0.965 164 Q HN 0.411 nan 8.270 nan 0.000 0.475 165 D N -0.075 120.308 120.400 -0.029 0.000 2.388 165 D HA 0.226 4.866 4.640 0.000 0.000 0.221 165 D C -0.226 176.050 176.300 -0.039 0.000 1.133 165 D CA 0.193 54.176 54.000 -0.029 0.000 0.831 165 D CB 0.430 41.216 40.800 -0.023 0.000 0.962 165 D HN 0.247 nan 8.370 nan 0.000 0.502 166 I N 0.019 120.559 120.570 -0.050 0.000 2.693 166 I HA 0.331 4.501 4.170 0.000 0.000 0.303 166 I C -0.212 175.861 176.117 -0.074 0.000 1.025 166 I CA -0.962 60.295 61.300 -0.071 0.000 1.086 166 I CB 2.112 40.056 38.000 -0.093 0.000 1.268 166 I HN -0.298 nan 8.210 nan 0.000 0.440 167 N N 2.648 121.297 118.700 -0.086 0.000 2.235 167 N HA 0.768 5.508 4.740 0.000 0.000 0.293 167 N C -1.601 173.851 175.510 -0.097 0.000 1.083 167 N CA -0.367 52.642 53.050 -0.069 0.000 0.801 167 N CB 2.162 40.624 38.487 -0.041 0.000 1.559 167 N HN 0.766 nan 8.380 nan 0.000 0.472 168 A N 1.976 124.756 122.820 -0.066 0.000 2.393 168 A HA 0.538 4.859 4.320 0.000 0.000 0.306 168 A C -1.171 176.462 177.584 0.081 0.000 1.050 168 A CA -0.583 51.426 52.037 -0.046 0.000 0.724 168 A CB 0.983 19.935 19.000 -0.080 0.000 1.248 168 A HN 0.748 nan 8.150 nan 0.000 0.424 169 C N 3.012 122.405 119.300 0.155 0.000 2.273 169 C HA 0.751 5.211 4.460 0.000 0.000 0.328 169 C C -0.545 174.554 174.990 0.181 0.000 1.275 169 C CA -0.022 59.094 59.018 0.162 0.000 1.704 169 C CB -0.623 27.251 27.740 0.222 0.000 2.326 169 C HN 0.686 nan 8.230 nan 0.000 0.517 170 V N 7.850 127.835 119.914 0.118 0.000 2.668 170 V HA 0.585 4.705 4.120 0.000 0.000 0.304 170 V C -0.348 175.758 176.094 0.021 0.000 1.071 170 V CA -0.375 61.972 62.300 0.078 0.000 0.894 170 V CB 1.428 33.296 31.823 0.075 0.000 1.008 170 V HN 0.811 nan 8.190 nan 0.000 0.425 171 L N 2.813 124.033 121.223 -0.005 0.000 2.250 171 L HA 1.035 5.375 4.340 0.000 0.000 0.252 171 L C 0.946 177.768 176.870 -0.079 0.000 1.054 171 L CA -0.238 54.569 54.840 -0.056 0.000 0.856 171 L CB 1.849 43.866 42.059 -0.070 0.000 1.443 171 L HN 0.918 nan 8.230 nan 0.000 0.427 172 G N -0.274 108.459 108.800 -0.112 0.000 2.603 172 G HA2 0.059 4.019 3.960 0.000 0.000 0.245 172 G HA3 0.059 4.019 3.960 0.000 0.000 0.245 172 G C -0.069 174.754 174.900 -0.128 0.000 1.195 172 G CA -0.022 45.015 45.100 -0.105 0.000 0.953 172 G HN 1.192 nan 8.290 nan 0.000 0.566 173 G N -2.026 106.695 108.800 -0.132 0.000 3.291 173 G HA2 0.641 4.601 3.960 0.000 0.000 0.173 173 G HA3 0.641 4.601 3.960 0.000 0.000 0.173 173 G C -0.904 173.836 174.900 -0.267 0.000 1.099 173 G CA 0.166 45.141 45.100 -0.207 0.000 0.794 173 G HN 0.897 nan 8.290 nan 0.000 0.651 174 H N -0.749 118.321 119.070 -0.000 0.000 2.616 174 H HA 0.589 5.145 4.556 0.000 0.000 0.353 174 H C 0.967 176.293 175.328 -0.004 0.000 1.170 174 H CA 0.344 56.392 56.048 -0.001 0.000 1.212 174 H CB 1.182 30.948 29.762 0.006 0.000 1.653 174 H HN 1.212 nan 8.280 nan 0.000 0.537 175 G N 1.717 110.601 108.800 0.141 0.000 2.556 175 G HA2 -0.342 3.618 3.960 0.000 0.000 0.283 175 G HA3 -0.342 3.618 3.960 0.000 0.000 0.283 175 G C 0.487 175.407 174.900 0.034 0.000 1.177 175 G CA 0.606 45.745 45.100 0.065 0.000 0.978 175 G HN 0.596 nan 8.290 nan 0.000 0.554 176 D N 1.343 121.757 120.400 0.023 0.000 2.371 176 D HA 0.323 4.963 4.640 0.000 0.000 0.221 176 D C 2.161 178.464 176.300 0.005 0.000 0.986 176 D CA 1.446 55.451 54.000 0.009 0.000 0.899 176 D CB -0.298 40.506 40.800 0.008 0.000 0.902 176 D HN 0.862 nan 8.370 nan 0.000 0.530 177 A N -0.108 122.717 122.820 0.009 0.000 2.308 177 A HA 0.198 4.519 4.320 0.000 0.000 0.217 177 A C 0.935 178.505 177.584 -0.023 0.000 1.216 177 A CA -0.314 51.719 52.037 -0.006 0.000 0.864 177 A CB -0.243 18.754 19.000 -0.004 0.000 0.902 177 A HN 0.162 nan 8.150 nan 0.000 0.499 178 M N 1.001 120.592 119.600 -0.016 0.000 2.242 178 M HA 0.401 4.881 4.480 0.000 0.000 0.344 178 M C -1.444 174.837 176.300 -0.032 0.000 1.140 178 M CA 0.293 55.574 55.300 -0.032 0.000 1.160 178 M CB 0.990 33.583 32.600 -0.011 0.000 1.491 178 M HN -0.016 nan 8.290 nan 0.000 0.459 179 V N 6.740 126.634 119.914 -0.034 0.000 2.443 179 V HA 0.394 4.514 4.120 0.000 0.000 0.272 179 V C -2.336 173.758 176.094 0.001 0.000 1.002 179 V CA -1.130 61.159 62.300 -0.018 0.000 0.840 179 V CB 1.067 32.881 31.823 -0.015 0.000 1.042 179 V HN 0.742 nan 8.190 nan 0.000 0.446 180 P HA 0.357 nan 4.420 nan 0.000 0.282 180 P C -0.724 176.627 177.300 0.085 0.000 1.249 180 P CA -0.315 62.811 63.100 0.043 0.000 0.806 180 P CB 2.375 34.049 31.700 -0.044 0.000 0.984 181 V N 4.315 124.314 119.914 0.141 0.000 2.257 181 V HA 0.024 4.144 4.120 0.000 0.000 0.269 181 V C 1.792 177.951 176.094 0.107 0.000 1.040 181 V CA -0.311 62.060 62.300 0.118 0.000 0.813 181 V CB 0.853 32.789 31.823 0.189 0.000 1.065 181 V HN 0.327 nan 8.190 nan 0.000 0.457 182 V N 4.637 124.596 119.914 0.076 0.000 2.324 182 V HA -0.296 3.824 4.120 0.000 0.000 0.250 182 V C 2.524 178.602 176.094 -0.027 0.000 1.060 182 V CA 2.577 64.919 62.300 0.069 0.000 1.042 182 V CB -0.796 31.058 31.823 0.053 0.000 0.650 182 V HN 1.015 nan 8.190 nan 0.000 0.450 183 K N -0.319 119.983 120.400 -0.164 0.000 2.360 183 K HA -0.199 4.121 4.320 0.000 0.000 0.201 183 K C 1.363 177.746 176.600 -0.362 0.000 1.046 183 K CA 2.112 58.197 56.287 -0.336 0.000 0.940 183 K CB -0.416 31.745 32.500 -0.565 0.000 0.748 183 K HN 0.612 nan 8.250 nan 0.000 0.465 184 Y N 1.208 121.529 120.300 0.035 0.000 2.660 184 Y HA 0.187 4.737 4.550 0.000 0.000 0.254 184 Y C -0.149 175.752 175.900 0.001 0.000 1.176 184 Y CA -0.933 57.178 58.100 0.019 0.000 1.195 184 Y CB 1.245 39.722 38.460 0.028 0.000 1.190 184 Y HN -0.105 nan 8.280 nan 0.000 0.535 185 T N 1.464 116.076 114.554 0.097 0.000 2.753 185 T HA 0.351 4.701 4.350 0.000 0.000 0.297 185 T C 0.285 174.965 174.700 -0.033 0.000 0.981 185 T CA -0.461 61.639 62.100 -0.001 0.000 0.956 185 T CB 0.827 69.657 68.868 -0.062 0.000 0.936 185 T HN 0.271 nan 8.240 nan 0.000 0.463 186 T N -0.485 114.047 114.554 -0.037 0.000 2.888 186 T HA 0.786 5.136 4.350 0.000 0.000 0.288 186 T C -0.831 173.837 174.700 -0.053 0.000 1.063 186 T CA -0.814 61.266 62.100 -0.033 0.000 1.010 186 T CB 1.474 70.342 68.868 -0.000 0.000 1.214 186 T HN 0.229 nan 8.240 nan 0.000 0.533 187 V N 1.341 121.231 119.914 -0.039 0.000 2.443 187 V HA 0.679 4.799 4.120 0.000 0.000 0.293 187 V C 0.846 176.925 176.094 -0.024 0.000 1.021 187 V CA -0.207 62.069 62.300 -0.039 0.000 0.848 187 V CB 0.408 32.209 31.823 -0.037 0.000 0.998 187 V HN 1.738 nan 8.190 nan 0.000 0.424 188 A N 3.892 126.699 122.820 -0.023 0.000 2.798 188 A HA -0.041 4.279 4.320 0.000 0.000 0.282 188 A C 1.876 179.453 177.584 -0.011 0.000 1.464 188 A CA 1.747 53.775 52.037 -0.016 0.000 0.844 188 A CB -1.498 17.494 19.000 -0.014 0.000 1.006 188 A HN 2.653 nan 8.150 nan 0.000 0.577 189 G N -2.694 106.100 108.800 -0.010 0.000 2.258 189 G HA2 -0.163 3.797 3.960 0.000 0.000 0.233 189 G HA3 -0.163 3.797 3.960 0.000 0.000 0.233 189 G C 0.016 174.918 174.900 0.005 0.000 1.006 189 G CA 0.123 45.223 45.100 0.000 0.000 0.620 189 G HN 1.309 nan 8.290 nan 0.000 0.511 190 I N 3.818 124.386 120.570 -0.002 0.000 2.452 190 I HA 0.281 4.451 4.170 0.000 0.000 0.287 190 I C -1.455 174.659 176.117 -0.005 0.000 1.079 190 I CA -3.080 58.219 61.300 -0.002 0.000 1.387 190 I CB 0.041 38.037 38.000 -0.006 0.000 1.404 190 I HN 0.026 nan 8.210 nan 0.000 0.522 191 P HA 0.039 nan 4.420 nan 0.000 0.267 191 P C 1.188 178.481 177.300 -0.012 0.000 1.200 191 P CA 0.002 63.100 63.100 -0.004 0.000 0.772 191 P CB 0.914 32.611 31.700 -0.006 0.000 0.855 192 I N 0.371 120.930 120.570 -0.018 0.000 2.546 192 I HA -0.147 4.023 4.170 0.000 0.000 0.255 192 I C 1.676 177.793 176.117 -0.000 0.000 1.163 192 I CA 1.448 62.737 61.300 -0.018 0.000 1.457 192 I CB -0.988 36.993 38.000 -0.033 0.000 1.092 192 I HN 0.201 nan 8.210 nan 0.000 0.434 193 S N -0.276 115.426 115.700 0.002 0.000 2.603 193 S HA -0.026 4.444 4.470 0.000 0.000 0.229 193 S C 0.943 175.545 174.600 0.003 0.000 0.972 193 S CA 0.502 58.706 58.200 0.007 0.000 0.935 193 S CB -0.470 62.730 63.200 0.001 0.000 0.769 193 S HN 0.510 nan 8.310 nan 0.000 0.536 194 D N 0.417 120.817 120.400 0.000 0.000 2.462 194 D HA 0.377 5.017 4.640 0.000 0.000 0.221 194 D C 0.837 177.137 176.300 0.001 0.000 1.173 194 D CA 0.122 54.122 54.000 0.000 0.000 0.831 194 D CB 0.680 41.479 40.800 -0.002 0.000 1.001 194 D HN 0.400 nan 8.370 nan 0.000 0.499 195 L N -0.982 120.242 121.223 0.002 0.000 2.885 195 L HA 0.286 4.626 4.340 0.000 0.000 0.251 195 L C 0.233 177.108 176.870 0.008 0.000 1.071 195 L CA 0.305 55.146 54.840 0.003 0.000 0.956 195 L CB 0.923 42.981 42.059 -0.002 0.000 1.483 195 L HN -0.179 nan 8.230 nan 0.000 0.525 196 L N -0.417 120.814 121.223 0.013 0.000 2.371 196 L HA 0.562 4.902 4.340 0.000 0.000 0.262 196 L C -2.516 174.367 176.870 0.023 0.000 1.006 196 L CA -1.905 52.948 54.840 0.021 0.000 0.818 196 L CB 1.658 43.737 42.059 0.033 0.000 1.354 196 L HN -0.296 nan 8.230 nan 0.000 0.415 197 P HA 0.120 nan 4.420 nan 0.000 0.272 197 P C 0.154 177.470 177.300 0.027 0.000 1.230 197 P CA -0.123 62.989 63.100 0.020 0.000 0.788 197 P CB 0.923 32.633 31.700 0.017 0.000 0.949 198 A N 2.523 125.356 122.820 0.022 0.000 1.865 198 A HA -0.243 4.077 4.320 0.000 0.000 0.217 198 A C 1.952 179.554 177.584 0.029 0.000 1.191 198 A CA 2.255 54.307 52.037 0.026 0.000 0.623 198 A CB -1.294 17.716 19.000 0.017 0.000 0.826 198 A HN 0.710 nan 8.150 nan 0.000 0.444 199 E N -0.749 119.465 120.200 0.022 0.000 2.208 199 E HA -0.078 4.272 4.350 0.000 0.000 0.193 199 E C 1.521 178.136 176.600 0.026 0.000 0.988 199 E CA 1.752 58.164 56.400 0.020 0.000 0.828 199 E CB -1.078 28.629 29.700 0.012 0.000 0.763 199 E HN 0.362 nan 8.360 nan 0.000 0.478 200 T N 0.442 115.014 114.554 0.030 0.000 2.962 200 T HA 0.051 4.401 4.350 0.000 0.000 0.270 200 T C 1.619 176.356 174.700 0.061 0.000 1.088 200 T CA 1.122 63.244 62.100 0.037 0.000 1.127 200 T CB -0.161 68.728 68.868 0.034 0.000 0.883 200 T HN 0.195 nan 8.240 nan 0.000 0.493 201 I N 0.602 121.216 120.570 0.073 0.000 2.480 201 I HA -0.054 4.116 4.170 0.000 0.000 0.251 201 I C 2.137 178.314 176.117 0.100 0.000 1.124 201 I CA 0.775 62.147 61.300 0.119 0.000 1.444 201 I CB -0.141 37.930 38.000 0.118 0.000 1.098 201 I HN 0.082 nan 8.210 nan 0.000 0.428 202 D N 1.247 121.680 120.400 0.055 0.000 2.221 202 D HA -0.220 4.420 4.640 0.000 0.000 0.204 202 D C 2.021 178.329 176.300 0.014 0.000 0.982 202 D CA 1.142 55.157 54.000 0.026 0.000 0.857 202 D CB 0.006 40.815 40.800 0.015 0.000 0.934 202 D HN 0.326 nan 8.370 nan 0.000 0.475 203 K N 0.623 121.039 120.400 0.027 0.000 2.007 203 K HA -0.048 4.272 4.320 0.000 0.000 0.206 203 K C 2.201 178.812 176.600 0.018 0.000 1.047 203 K CA 0.365 56.658 56.287 0.011 0.000 0.937 203 K CB -0.016 32.489 32.500 0.009 0.000 0.718 203 K HN 0.045 nan 8.250 nan 0.000 0.438 204 L N 1.323 122.599 121.223 0.088 0.000 2.261 204 L HA -0.152 4.188 4.340 0.000 0.000 0.216 204 L C 2.361 179.287 176.870 0.095 0.000 1.114 204 L CA 0.980 55.937 54.840 0.196 0.000 0.777 204 L CB -0.499 41.811 42.059 0.418 0.000 0.910 204 L HN 0.128 nan 8.230 nan 0.000 0.440 205 V N -0.570 119.311 119.914 -0.055 0.000 2.302 205 V HA -0.172 3.948 4.120 0.000 0.000 0.243 205 V C 2.510 178.526 176.094 -0.130 0.000 1.036 205 V CA 1.280 63.430 62.300 -0.251 0.000 1.020 205 V CB -0.251 31.465 31.823 -0.179 0.000 0.657 205 V HN 0.351 nan 8.190 nan 0.000 0.453 206 E N 0.114 120.277 120.200 -0.061 0.000 2.118 206 E HA -0.245 4.105 4.350 0.000 0.000 0.195 206 E C 2.291 178.878 176.600 -0.021 0.000 0.992 206 E CA 1.183 57.560 56.400 -0.039 0.000 0.804 206 E CB -0.367 29.314 29.700 -0.031 0.000 0.741 206 E HN 0.460 nan 8.360 nan 0.000 0.458 207 R N 0.306 120.795 120.500 -0.018 0.000 2.120 207 R HA -0.089 4.251 4.340 0.000 0.000 0.234 207 R C 2.051 178.451 176.300 0.167 0.000 1.123 207 R CA 1.615 57.706 56.100 -0.014 0.000 0.975 207 R CB -0.056 30.102 30.300 -0.236 0.000 0.866 207 R HN 0.080 nan 8.270 nan 0.000 0.446 208 T N 0.224 114.891 114.554 0.188 0.000 2.904 208 T HA -0.041 4.309 4.350 0.000 0.000 0.267 208 T C 1.681 176.417 174.700 0.059 0.000 1.059 208 T CA 1.007 63.197 62.100 0.150 0.000 1.137 208 T CB -0.066 68.746 68.868 -0.092 0.000 0.879 208 T HN 0.344 nan 8.240 nan 0.000 0.467 209 R N 1.513 122.021 120.500 0.013 0.000 2.073 209 R HA 0.034 4.374 4.340 0.000 0.000 0.234 209 R C 1.684 178.002 176.300 0.030 0.000 1.134 209 R CA 1.174 57.286 56.100 0.020 0.000 0.952 209 R CB -0.168 30.131 30.300 -0.002 0.000 0.850 209 R HN 0.320 nan 8.270 nan 0.000 0.433 210 N N 0.265 118.978 118.700 0.023 0.000 2.370 210 N HA 0.002 4.742 4.740 0.000 0.000 0.198 210 N C 1.383 176.908 175.510 0.025 0.000 1.156 210 N CA 0.469 53.525 53.050 0.011 0.000 0.839 210 N CB 0.530 39.013 38.487 -0.007 0.000 0.989 210 N HN 0.303 nan 8.380 nan 0.000 0.468 211 G N 1.141 109.982 108.800 0.068 0.000 2.505 211 G HA2 -0.266 3.694 3.960 0.000 0.000 0.220 211 G HA3 -0.266 3.694 3.960 0.000 0.000 0.220 211 G C 1.514 176.446 174.900 0.054 0.000 1.145 211 G CA 1.161 46.329 45.100 0.113 0.000 0.761 211 G HN 0.403 nan 8.290 nan 0.000 0.571 212 G N 0.461 109.259 108.800 -0.003 0.000 2.448 212 G HA2 0.191 4.151 3.960 0.000 0.000 0.218 212 G HA3 0.191 4.151 3.960 0.000 0.000 0.218 212 G C 1.758 176.643 174.900 -0.024 0.000 1.135 212 G CA 1.206 46.288 45.100 -0.031 0.000 0.784 212 G HN 0.690 nan 8.290 nan 0.000 0.543 213 A N -0.045 122.758 122.820 -0.028 0.000 2.238 213 A HA 0.285 4.605 4.320 0.000 0.000 0.208 213 A C 1.882 179.428 177.584 -0.063 0.000 1.177 213 A CA 1.206 53.221 52.037 -0.037 0.000 0.804 213 A CB -0.091 18.889 19.000 -0.033 0.000 0.823 213 A HN 0.438 nan 8.150 nan 0.000 0.482 214 E N -0.058 120.106 120.200 -0.059 0.000 2.075 214 E HA -0.070 4.280 4.350 0.000 0.000 0.190 214 E C 1.553 178.043 176.600 -0.183 0.000 0.969 214 E CA 0.560 56.885 56.400 -0.125 0.000 0.815 214 E CB -0.025 29.646 29.700 -0.048 0.000 0.776 214 E HN 0.443 nan 8.360 nan 0.000 0.457 215 I N 1.273 121.825 120.570 -0.031 0.000 2.226 215 I HA -0.207 3.963 4.170 0.000 0.000 0.245 215 I C 2.516 178.646 176.117 0.021 0.000 1.100 215 I CA 0.814 62.143 61.300 0.049 0.000 1.374 215 I CB -0.990 37.053 38.000 0.072 0.000 1.057 215 I HN 0.083 nan 8.210 nan 0.000 0.413 216 V N 0.683 120.592 119.914 -0.009 0.000 2.490 216 V HA -0.223 3.897 4.120 0.000 0.000 0.250 216 V C 2.598 178.675 176.094 -0.029 0.000 1.061 216 V CA 1.516 63.816 62.300 -0.000 0.000 1.064 216 V CB -0.485 31.334 31.823 -0.007 0.000 0.670 216 V HN 0.358 nan 8.190 nan 0.000 0.461 217 E N -0.835 119.296 120.200 -0.114 0.000 2.153 217 E HA -0.183 4.167 4.350 0.000 0.000 0.194 217 E C 2.092 178.628 176.600 -0.106 0.000 0.988 217 E CA 1.189 57.497 56.400 -0.153 0.000 0.811 217 E CB -0.137 29.404 29.700 -0.266 0.000 0.746 217 E HN 0.688 nan 8.360 nan 0.000 0.466 218 H N 0.059 119.141 119.070 0.020 0.000 2.287 218 H HA 0.078 4.634 4.556 0.000 0.000 0.309 218 H C 2.357 177.702 175.328 0.028 0.000 1.059 218 H CA 0.694 56.754 56.048 0.021 0.000 1.357 218 H CB -0.630 29.145 29.762 0.021 0.000 1.409 218 H HN 0.089 nan 8.280 nan 0.000 0.515 219 L N 0.968 122.299 121.223 0.180 0.000 2.351 219 L HA -0.250 4.090 4.340 0.000 0.000 0.220 219 L C 1.988 178.910 176.870 0.088 0.000 1.127 219 L CA 1.473 56.387 54.840 0.123 0.000 0.786 219 L CB -0.414 41.720 42.059 0.125 0.000 0.914 219 L HN 0.385 nan 8.230 nan 0.000 0.443 220 K N -0.906 119.537 120.400 0.072 0.000 4.104 220 K HA -0.270 4.050 4.320 0.000 0.000 0.367 220 K C 0.027 176.651 176.600 0.040 0.000 0.615 220 K CA 1.953 58.268 56.287 0.048 0.000 1.598 220 K CB -0.342 32.187 32.500 0.047 0.000 1.261 220 K HN 0.360 nan 8.250 nan 0.000 0.503 221 Q N -0.189 119.641 119.800 0.050 0.000 2.331 221 Q HA 0.527 4.867 4.340 0.000 0.000 0.272 221 Q C 0.346 176.379 176.000 0.056 0.000 1.062 221 Q CA 0.169 55.998 55.803 0.042 0.000 0.806 221 Q CB 2.056 30.815 28.738 0.036 0.000 1.312 221 Q HN 0.565 nan 8.270 nan 0.000 0.431 222 G N 1.589 110.416 108.800 0.044 0.000 2.508 222 G HA2 -0.118 3.842 3.960 0.000 0.000 0.220 222 G HA3 -0.118 3.842 3.960 0.000 0.000 0.220 222 G C -0.745 174.197 174.900 0.071 0.000 1.287 222 G CA -0.193 44.939 45.100 0.055 0.000 0.916 222 G HN 0.713 nan 8.290 nan 0.000 0.574 223 S N -1.180 114.588 115.700 0.114 0.000 2.615 223 S HA 0.818 5.288 4.470 0.000 0.000 0.269 223 S C 0.336 175.063 174.600 0.211 0.000 1.161 223 S CA 0.329 58.600 58.200 0.118 0.000 0.817 223 S CB 1.374 64.619 63.200 0.074 0.000 1.131 223 S HN 2.233 nan 8.310 nan 0.000 0.467 224 A N 0.540 123.443 122.820 0.138 0.000 2.466 224 A HA 0.601 4.921 4.320 0.000 0.000 0.238 224 A C 0.152 177.850 177.584 0.189 0.000 1.074 224 A CA 0.336 52.433 52.037 0.099 0.000 0.774 224 A CB -0.541 18.486 19.000 0.046 0.000 1.015 224 A HN 1.331 nan 8.150 nan 0.000 0.498 225 F N -3.177 116.756 119.950 -0.028 0.000 2.959 225 F HA 0.239 4.766 4.527 0.000 0.000 0.393 225 F C 0.907 176.604 175.800 -0.171 0.000 0.957 225 F CA -0.311 57.616 58.000 -0.122 0.000 1.049 225 F CB -0.191 38.691 39.000 -0.196 0.000 1.189 225 F HN 0.438 nan 8.300 nan 0.000 0.563 226 Y N 1.839 121.988 120.300 -0.252 0.000 2.184 226 Y HA 0.126 4.676 4.550 0.000 0.000 0.290 226 Y C 2.737 178.626 175.900 -0.019 0.000 1.129 226 Y CA 1.948 59.980 58.100 -0.114 0.000 1.144 226 Y CB -0.521 37.811 38.460 -0.214 0.000 0.995 226 Y HN 0.246 nan 8.280 nan 0.000 0.513 227 A N 0.024 122.913 122.820 0.114 0.000 1.872 227 A HA -0.054 4.266 4.320 0.000 0.000 0.214 227 A C -0.260 177.363 177.584 0.065 0.000 1.187 227 A CA 1.236 53.318 52.037 0.075 0.000 0.614 227 A CB -1.738 17.290 19.000 0.046 0.000 0.826 227 A HN 0.255 nan 8.150 nan 0.000 0.442 228 P HA -0.111 nan 4.420 nan 0.000 0.216 228 P C 1.646 178.985 177.300 0.066 0.000 1.150 228 P CA 1.955 65.093 63.100 0.064 0.000 0.837 228 P CB -0.036 31.705 31.700 0.068 0.000 0.786 229 A N -1.094 121.772 122.820 0.076 0.000 1.970 229 A HA -0.073 4.247 4.320 0.000 0.000 0.216 229 A C 2.266 179.888 177.584 0.063 0.000 1.170 229 A CA 1.596 53.675 52.037 0.069 0.000 0.645 229 A CB -1.264 17.784 19.000 0.080 0.000 0.816 229 A HN 0.086 nan 8.150 nan 0.000 0.447 230 S N 0.247 115.991 115.700 0.072 0.000 2.406 230 S HA -0.087 4.383 4.470 0.000 0.000 0.228 230 S C 2.236 176.859 174.600 0.040 0.000 1.020 230 S CA 1.269 59.504 58.200 0.059 0.000 0.965 230 S CB -0.201 63.040 63.200 0.069 0.000 0.798 230 S HN 0.627 nan 8.310 nan 0.000 0.488 231 S N 1.498 117.223 115.700 0.042 0.000 2.348 231 S HA -0.086 4.385 4.470 0.000 0.000 0.221 231 S C 2.072 176.691 174.600 0.031 0.000 1.033 231 S CA 1.226 59.447 58.200 0.034 0.000 1.010 231 S CB -0.515 62.709 63.200 0.041 0.000 0.891 231 S HN 0.345 nan 8.310 nan 0.000 0.442 232 V N 1.727 121.663 119.914 0.037 0.000 2.380 232 V HA -0.157 3.963 4.120 0.000 0.000 0.251 232 V C 2.236 178.344 176.094 0.023 0.000 1.063 232 V CA 1.496 63.816 62.300 0.033 0.000 1.055 232 V CB -0.814 31.030 31.823 0.036 0.000 0.657 232 V HN 0.357 nan 8.190 nan 0.000 0.455 233 V N -0.322 119.604 119.914 0.019 0.000 2.759 233 V HA -0.218 3.902 4.120 0.000 0.000 0.256 233 V C 2.343 178.439 176.094 0.002 0.000 1.080 233 V CA 1.898 64.202 62.300 0.006 0.000 1.101 233 V CB -0.507 31.316 31.823 -0.001 0.000 0.698 233 V HN 0.643 nan 8.190 nan 0.000 0.477 234 E N 0.039 120.243 120.200 0.007 0.000 2.072 234 E HA -0.193 4.157 4.350 0.000 0.000 0.190 234 E C 2.259 178.861 176.600 0.003 0.000 0.982 234 E CA 1.215 57.616 56.400 0.002 0.000 0.803 234 E CB -0.102 29.600 29.700 0.003 0.000 0.755 234 E HN 0.551 nan 8.360 nan 0.000 0.453 235 M N -0.166 119.440 119.600 0.009 0.000 2.086 235 M HA -0.176 4.304 4.480 0.000 0.000 0.261 235 M C 2.288 178.595 176.300 0.011 0.000 1.067 235 M CA 1.120 56.427 55.300 0.012 0.000 1.116 235 M CB -0.120 32.492 32.600 0.021 0.000 1.348 235 M HN 0.051 nan 8.290 nan 0.000 0.407 236 V N 0.331 120.250 119.914 0.009 0.000 2.295 236 V HA -0.273 3.847 4.120 0.000 0.000 0.246 236 V C 2.329 178.422 176.094 -0.001 0.000 1.049 236 V CA 2.097 64.400 62.300 0.005 0.000 1.024 236 V CB -0.803 31.021 31.823 0.000 0.000 0.648 236 V HN 0.529 nan 8.190 nan 0.000 0.447 237 E N -0.215 119.981 120.200 -0.006 0.000 2.118 237 E HA -0.259 4.091 4.350 0.000 0.000 0.195 237 E C 2.428 179.025 176.600 -0.005 0.000 0.992 237 E CA 1.610 58.005 56.400 -0.010 0.000 0.804 237 E CB -0.117 29.576 29.700 -0.013 0.000 0.741 237 E HN 0.545 nan 8.360 nan 0.000 0.458 238 S N -0.077 115.622 115.700 -0.002 0.000 2.368 238 S HA -0.077 4.393 4.470 0.000 0.000 0.224 238 S C 1.997 176.600 174.600 0.005 0.000 1.029 238 S CA 0.823 59.023 58.200 -0.000 0.000 0.988 238 S CB -0.161 63.038 63.200 -0.001 0.000 0.838 238 S HN 0.295 nan 8.310 nan 0.000 0.462 239 I N 0.999 121.574 120.570 0.008 0.000 2.202 239 I HA -0.105 4.065 4.170 0.000 0.000 0.242 239 I C 2.260 178.382 176.117 0.010 0.000 1.091 239 I CA 0.943 62.251 61.300 0.012 0.000 1.368 239 I CB -0.520 37.490 38.000 0.017 0.000 1.058 239 I HN 0.189 nan 8.210 nan 0.000 0.410 240 V N 1.177 121.094 119.914 0.005 0.000 2.358 240 V HA -0.218 3.902 4.120 0.000 0.000 0.246 240 V C 2.148 178.243 176.094 0.002 0.000 1.047 240 V CA 1.599 63.901 62.300 0.003 0.000 1.035 240 V CB -0.415 31.406 31.823 -0.003 0.000 0.658 240 V HN 0.387 nan 8.190 nan 0.000 0.452 241 L N -0.394 120.829 121.223 0.000 0.000 2.592 241 L HA 0.195 4.535 4.340 0.000 0.000 0.227 241 L C 0.743 177.615 176.870 0.003 0.000 1.127 241 L CA 0.302 55.142 54.840 0.000 0.000 0.884 241 L CB -0.352 41.705 42.059 -0.003 0.000 1.065 241 L HN 0.385 nan 8.230 nan 0.000 0.457 242 D N 0.943 121.346 120.400 0.005 0.000 2.746 242 D HA -0.195 4.445 4.640 0.000 0.000 0.241 242 D C 1.210 177.513 176.300 0.005 0.000 1.140 242 D CA 0.478 54.482 54.000 0.007 0.000 0.707 242 D CB -0.214 40.591 40.800 0.008 0.000 1.034 242 D HN 0.273 nan 8.370 nan 0.000 0.423 243 R N 1.095 121.597 120.500 0.003 0.000 2.100 243 R HA 0.042 4.382 4.340 0.000 0.000 0.220 243 R C 0.823 177.123 176.300 -0.000 0.000 1.091 243 R CA 0.712 56.812 56.100 -0.001 0.000 0.986 243 R CB 0.159 30.456 30.300 -0.005 0.000 0.888 243 R HN 0.135 nan 8.270 nan 0.000 0.444 244 K N 0.632 121.034 120.400 0.003 0.000 3.330 244 K HA -0.101 4.219 4.320 0.000 0.000 0.284 244 K C -0.770 175.824 176.600 -0.009 0.000 1.264 244 K CA 0.407 56.699 56.287 0.008 0.000 0.832 244 K CB -1.278 31.230 32.500 0.014 0.000 1.394 244 K HN 0.176 nan 8.250 nan 0.000 0.516 245 R N 0.185 120.674 120.500 -0.017 0.000 2.784 245 R HA 0.219 4.559 4.340 0.000 0.000 0.266 245 R C 0.634 176.898 176.300 -0.061 0.000 1.044 245 R CA -0.193 55.884 56.100 -0.038 0.000 1.151 245 R CB 0.374 30.657 30.300 -0.029 0.000 1.037 245 R HN -0.010 nan 8.270 nan 0.000 0.478 246 V N 4.403 124.255 119.914 -0.104 0.000 2.326 246 V HA 0.379 4.499 4.120 0.000 0.000 0.281 246 V C 0.009 176.033 176.094 -0.115 0.000 1.015 246 V CA -0.490 61.710 62.300 -0.167 0.000 0.823 246 V CB 0.789 32.417 31.823 -0.324 0.000 1.009 246 V HN 0.441 nan 8.190 nan 0.000 0.436 247 L N 6.568 127.749 121.223 -0.070 0.000 2.388 247 L HA 0.649 4.989 4.340 0.000 0.000 0.264 247 L C -2.600 174.254 176.870 -0.025 0.000 0.998 247 L CA -2.004 52.811 54.840 -0.042 0.000 0.817 247 L CB 3.208 45.255 42.059 -0.021 0.000 1.338 247 L HN 0.324 nan 8.230 nan 0.000 0.414 248 P HA 0.241 nan 4.420 nan 0.000 0.282 248 P C -1.143 176.151 177.300 -0.011 0.000 1.274 248 P CA -0.225 62.866 63.100 -0.016 0.000 0.770 248 P CB 1.004 32.697 31.700 -0.012 0.000 0.867 249 C N 2.339 121.632 119.300 -0.012 0.000 3.236 249 C HA 0.733 5.194 4.460 0.000 0.000 0.312 249 C C 0.291 175.279 174.990 -0.004 0.000 1.374 249 C CA -0.734 58.285 59.018 0.001 0.000 1.455 249 C CB 1.782 29.533 27.740 0.019 0.000 1.834 249 C HN 0.596 nan 8.230 nan 0.000 0.460 250 A N 1.419 124.258 122.820 0.031 0.000 2.343 250 A HA 0.627 4.947 4.320 0.000 0.000 0.305 250 A C -0.045 177.625 177.584 0.144 0.000 1.308 250 A CA -0.080 52.000 52.037 0.072 0.000 0.949 250 A CB -0.331 18.732 19.000 0.106 0.000 1.148 250 A HN 1.495 nan 8.150 nan 0.000 0.545 251 V N 0.351 120.263 119.914 -0.004 0.000 3.158 251 V HA 0.967 5.087 4.120 0.000 0.000 0.315 251 V C 0.421 176.049 176.094 -0.776 0.000 1.148 251 V CA -0.496 61.686 62.300 -0.197 0.000 1.042 251 V CB 1.387 33.106 31.823 -0.174 0.000 1.101 251 V HN 1.016 nan 8.190 nan 0.000 0.448 252 G N 1.315 109.331 108.800 -1.307 0.000 2.320 252 G HA2 0.585 4.545 3.960 0.000 0.000 0.300 252 G HA3 0.585 4.545 3.960 0.000 0.000 0.300 252 G C -0.630 173.840 174.900 -0.716 0.000 1.126 252 G CA -0.574 43.565 45.100 -1.602 0.000 0.896 252 G HN 0.740 nan 8.290 nan 0.000 0.436 253 L N 1.506 122.429 121.223 -0.500 0.000 2.431 253 L HA 0.585 4.925 4.340 0.000 0.000 0.260 253 L C 0.492 177.238 176.870 -0.207 0.000 1.098 253 L CA -0.664 54.017 54.840 -0.265 0.000 0.800 253 L CB 1.432 43.394 42.059 -0.162 0.000 1.210 253 L HN 0.753 nan 8.230 nan 0.000 0.465 254 E N -0.025 120.102 120.200 -0.122 0.000 3.364 254 E HA 0.361 4.711 4.350 0.000 0.000 0.305 254 E C 0.093 176.664 176.600 -0.049 0.000 1.141 254 E CA 0.213 56.563 56.400 -0.084 0.000 1.079 254 E CB 0.549 30.195 29.700 -0.090 0.000 1.343 254 E HN 0.821 nan 8.360 nan 0.000 0.391 255 G N 1.114 109.896 108.800 -0.030 0.000 3.330 255 G HA2 -0.242 3.718 3.960 0.000 0.000 0.197 255 G HA3 -0.242 3.718 3.960 0.000 0.000 0.197 255 G C -0.016 174.884 174.900 0.001 0.000 1.284 255 G CA -0.526 44.563 45.100 -0.018 0.000 0.921 255 G HN 0.221 nan 8.290 nan 0.000 0.466 256 Q N -0.018 119.793 119.800 0.018 0.000 2.369 256 Q HA 0.425 4.765 4.340 0.000 0.000 0.295 256 Q C 0.492 176.615 176.000 0.205 0.000 1.075 256 Q CA 0.860 56.699 55.803 0.059 0.000 0.941 256 Q CB -0.170 28.663 28.738 0.159 0.000 1.260 256 Q HN 0.730 nan 8.270 nan 0.000 0.417 257 Y N -0.443 119.838 120.300 -0.032 0.000 4.705 257 Y HA -0.307 4.243 4.550 0.000 0.000 0.226 257 Y C 1.244 177.131 175.900 -0.022 0.000 1.039 257 Y CA 1.276 59.364 58.100 -0.021 0.000 1.968 257 Y CB -1.934 36.514 38.460 -0.020 0.000 1.614 257 Y HN 0.993 nan 8.280 nan 0.000 0.619 258 G N -0.312 108.535 108.800 0.078 0.000 2.147 258 G HA2 -0.285 3.675 3.960 0.000 0.000 0.244 258 G HA3 -0.285 3.675 3.960 0.000 0.000 0.244 258 G C -0.094 174.830 174.900 0.040 0.000 1.005 258 G CA 0.130 45.255 45.100 0.043 0.000 0.713 258 G HN 0.532 nan 8.290 nan 0.000 0.515 259 I N 0.089 120.689 120.570 0.049 0.000 2.509 259 I HA 0.608 4.778 4.170 0.000 0.000 0.293 259 I C -0.711 175.399 176.117 -0.012 0.000 1.020 259 I CA -0.899 60.409 61.300 0.013 0.000 1.088 259 I CB 2.149 40.150 38.000 0.002 0.000 1.267 259 I HN 0.057 nan 8.210 nan 0.000 0.430 260 D N 4.988 125.373 120.400 -0.025 0.000 2.819 260 D HA 0.373 5.013 4.640 0.000 0.000 0.232 260 D C -1.058 175.217 176.300 -0.041 0.000 1.160 260 D CA -0.458 53.520 54.000 -0.037 0.000 0.858 260 D CB 1.398 42.187 40.800 -0.019 0.000 1.610 260 D HN 0.437 nan 8.370 nan 0.000 0.481 261 K N 0.844 121.208 120.400 -0.060 0.000 3.353 261 K HA -0.105 4.215 4.320 0.000 0.000 0.272 261 K C -0.941 175.624 176.600 -0.058 0.000 1.071 261 K CA 0.887 57.152 56.287 -0.037 0.000 0.789 261 K CB -1.607 30.905 32.500 0.020 0.000 1.325 261 K HN 0.579 nan 8.250 nan 0.000 0.464 262 T N -1.141 113.340 114.554 -0.122 0.000 2.774 262 T HA 0.493 4.843 4.350 0.000 0.000 0.325 262 T C -1.753 172.865 174.700 -0.136 0.000 1.753 262 T CA -0.851 61.190 62.100 -0.099 0.000 1.024 262 T CB 0.595 69.411 68.868 -0.087 0.000 1.628 262 T HN 0.080 nan 8.240 nan 0.000 0.497 263 F N 2.092 121.925 119.950 -0.195 0.000 2.404 263 F HA 0.770 5.297 4.527 0.000 0.000 0.339 263 F C 0.370 176.098 175.800 -0.121 0.000 1.105 263 F CA -0.181 57.734 58.000 -0.140 0.000 1.087 263 F CB 1.762 40.710 39.000 -0.086 0.000 1.143 263 F HN 0.443 nan 8.300 nan 0.000 0.491 264 V N 0.777 120.669 119.914 -0.037 0.000 3.178 264 V HA 0.649 4.769 4.120 0.000 0.000 0.302 264 V C -0.167 175.865 176.094 -0.104 0.000 1.262 264 V CA -1.369 60.883 62.300 -0.079 0.000 1.030 264 V CB 1.895 33.628 31.823 -0.149 0.000 1.074 264 V HN 0.861 nan 8.190 nan 0.000 0.438 265 G N 0.991 109.722 108.800 -0.114 0.000 2.338 265 G HA2 0.624 4.584 3.960 0.000 0.000 0.295 265 G HA3 0.624 4.584 3.960 0.000 0.000 0.295 265 G C -0.521 174.286 174.900 -0.155 0.000 1.132 265 G CA 0.001 45.034 45.100 -0.111 0.000 0.922 265 G HN 1.309 nan 8.290 nan 0.000 0.427 266 V N 0.416 120.248 119.914 -0.137 0.000 3.188 266 V HA 0.795 4.915 4.120 0.000 0.000 0.305 266 V C -2.942 173.133 176.094 -0.033 0.000 1.232 266 V CA -2.905 59.310 62.300 -0.142 0.000 1.043 266 V CB 2.128 33.792 31.823 -0.264 0.000 1.068 266 V HN 0.447 nan 8.190 nan 0.000 0.439 267 P HA 0.471 nan 4.420 nan 0.000 0.268 267 P C -0.732 176.631 177.300 0.106 0.000 1.205 267 P CA 0.167 63.289 63.100 0.036 0.000 0.771 267 P CB 0.955 32.674 31.700 0.032 0.000 0.858 268 V N -0.554 119.401 119.914 0.069 0.000 3.178 268 V HA 0.551 4.671 4.120 0.000 0.000 0.302 268 V C -0.974 175.177 176.094 0.095 0.000 1.262 268 V CA -1.233 61.156 62.300 0.149 0.000 1.030 268 V CB 2.164 34.034 31.823 0.077 0.000 1.074 268 V HN 0.317 nan 8.190 nan 0.000 0.438 269 K N 1.951 122.462 120.400 0.186 0.000 2.183 269 K HA 0.726 5.046 4.320 0.000 0.000 0.274 269 K C -1.612 175.030 176.600 0.070 0.000 1.009 269 K CA -0.682 55.677 56.287 0.120 0.000 0.888 269 K CB 1.474 34.113 32.500 0.232 0.000 1.078 269 K HN 0.682 nan 8.250 nan 0.000 0.459 270 L N 3.472 124.717 121.223 0.036 0.000 2.325 270 L HA 0.575 4.915 4.340 0.000 0.000 0.281 270 L C 0.009 176.893 176.870 0.023 0.000 1.004 270 L CA 0.120 54.977 54.840 0.028 0.000 0.823 270 L CB 1.456 43.526 42.059 0.018 0.000 1.236 270 L HN 0.871 nan 8.230 nan 0.000 0.415 271 G N 2.781 111.596 108.800 0.025 0.000 3.105 271 G HA2 0.382 4.342 3.960 0.000 0.000 0.277 271 G HA3 0.382 4.342 3.960 0.000 0.000 0.277 271 G C 0.403 175.316 174.900 0.020 0.000 1.375 271 G CA -0.499 44.614 45.100 0.021 0.000 0.962 271 G HN 0.630 nan 8.290 nan 0.000 0.541 272 R N -0.743 119.768 120.500 0.018 0.000 2.341 272 R HA 0.020 4.361 4.340 0.000 0.000 0.213 272 R C 0.301 176.614 176.300 0.022 0.000 1.082 272 R CA 1.246 57.357 56.100 0.018 0.000 1.017 272 R CB -0.066 30.244 30.300 0.016 0.000 0.860 272 R HN 0.296 nan 8.270 nan 0.000 0.473 273 N N 0.284 118.998 118.700 0.024 0.000 2.187 273 N HA 0.135 4.875 4.740 0.000 0.000 0.212 273 N C 0.497 176.026 175.510 0.032 0.000 1.152 273 N CA 0.830 53.897 53.050 0.027 0.000 0.872 273 N CB 1.559 40.061 38.487 0.024 0.000 1.025 273 N HN 0.472 nan 8.380 nan 0.000 0.514 274 G N 0.452 109.271 108.800 0.032 0.000 2.464 274 G HA2 -0.262 3.698 3.960 0.000 0.000 0.216 274 G HA3 -0.262 3.698 3.960 0.000 0.000 0.216 274 G C -0.600 174.319 174.900 0.032 0.000 1.186 274 G CA -0.478 44.643 45.100 0.036 0.000 1.010 274 G HN -0.015 nan 8.290 nan 0.000 0.585 275 V N 2.064 121.995 119.914 0.029 0.000 2.416 275 V HA 0.183 4.303 4.120 0.000 0.000 0.260 275 V C 1.319 177.425 176.094 0.020 0.000 1.018 275 V CA 1.665 63.978 62.300 0.022 0.000 1.120 275 V CB 0.384 32.207 31.823 0.000 0.000 1.081 275 V HN 0.642 nan 8.190 nan 0.000 0.474 276 E N 3.720 123.939 120.200 0.032 0.000 2.479 276 E HA 0.151 4.501 4.350 0.000 0.000 0.193 276 E C 0.471 177.084 176.600 0.022 0.000 1.049 276 E CA -0.013 56.402 56.400 0.026 0.000 0.870 276 E CB 0.494 30.213 29.700 0.032 0.000 0.944 276 E HN 0.799 nan 8.360 nan 0.000 0.492 277 Q N 0.671 120.489 119.800 0.031 0.000 2.913 277 Q HA 0.158 4.498 4.340 0.000 0.000 0.213 277 Q C -1.941 174.076 176.000 0.028 0.000 0.981 277 Q CA -0.172 55.625 55.803 -0.010 0.000 1.133 277 Q CB 0.654 29.380 28.738 -0.021 0.000 1.839 277 Q HN 0.049 nan 8.270 nan 0.000 0.540 278 I N 3.603 124.139 120.570 -0.057 0.000 2.428 278 I HA 0.370 4.540 4.170 0.000 0.000 0.296 278 I C -0.847 175.217 176.117 -0.089 0.000 0.985 278 I CA -0.879 60.432 61.300 0.018 0.000 1.260 278 I CB 0.869 38.869 38.000 0.000 0.000 1.389 278 I HN 0.588 nan 8.210 nan 0.000 0.484 279 Y N 3.610 123.928 120.300 0.029 0.000 2.331 279 Y HA 0.307 4.857 4.550 0.000 0.000 0.338 279 Y C 0.164 176.117 175.900 0.090 0.000 0.976 279 Y CA -0.690 57.423 58.100 0.022 0.000 1.137 279 Y CB 1.235 39.692 38.460 -0.005 0.000 1.172 279 Y HN 0.473 nan 8.280 nan 0.000 0.478 280 E N 5.490 125.711 120.200 0.035 0.000 2.134 280 E HA 0.541 4.891 4.350 0.000 0.000 0.278 280 E C -0.992 175.519 176.600 -0.149 0.000 0.959 280 E CA -0.565 55.716 56.400 -0.198 0.000 0.783 280 E CB 0.713 30.175 29.700 -0.396 0.000 1.095 280 E HN 0.704 nan 8.360 nan 0.000 0.399 281 I N 1.219 121.741 120.570 -0.079 0.000 2.846 281 I HA 0.497 4.667 4.170 0.000 0.000 0.307 281 I C -0.613 175.535 176.117 0.052 0.000 1.053 281 I CA -1.259 60.054 61.300 0.021 0.000 1.050 281 I CB 1.927 39.972 38.000 0.075 0.000 1.239 281 I HN 0.258 nan 8.210 nan 0.000 0.439 282 N N 5.584 124.356 118.700 0.119 0.000 2.402 282 N HA 0.329 5.069 4.740 0.000 0.000 0.259 282 N C -0.743 174.867 175.510 0.167 0.000 1.167 282 N CA 0.043 53.162 53.050 0.115 0.000 0.949 282 N CB 0.674 39.225 38.487 0.106 0.000 1.212 282 N HN 0.494 nan 8.380 nan 0.000 0.493 283 L N 1.198 122.499 121.223 0.131 0.000 2.375 283 L HA 0.328 4.668 4.340 0.000 0.000 0.268 283 L C 0.791 177.697 176.870 0.059 0.000 1.058 283 L CA -1.160 53.750 54.840 0.117 0.000 0.803 283 L CB 0.791 42.940 42.059 0.149 0.000 1.212 283 L HN 0.428 nan 8.230 nan 0.000 0.451 284 D N -0.709 119.710 120.400 0.032 0.000 2.451 284 D HA 0.056 4.696 4.640 0.000 0.000 0.259 284 D C 0.727 177.041 176.300 0.022 0.000 1.201 284 D CA -0.538 53.471 54.000 0.016 0.000 1.028 284 D CB 0.594 41.393 40.800 -0.002 0.000 1.095 284 D HN 0.565 nan 8.370 nan 0.000 0.539 285 Q N -0.241 119.568 119.800 0.015 0.000 1.978 285 Q HA -0.349 3.991 4.340 0.000 0.000 0.211 285 Q C 2.077 178.088 176.000 0.018 0.000 1.013 285 Q CA 2.599 58.411 55.803 0.015 0.000 0.869 285 Q CB -0.697 28.046 28.738 0.009 0.000 0.953 285 Q HN 0.667 nan 8.270 nan 0.000 0.415 286 A N 0.537 123.365 122.820 0.013 0.000 1.917 286 A HA -0.268 4.052 4.320 0.000 0.000 0.219 286 A C 1.604 179.199 177.584 0.017 0.000 1.182 286 A CA 2.261 54.306 52.037 0.012 0.000 0.633 286 A CB -0.781 18.223 19.000 0.008 0.000 0.819 286 A HN 0.574 nan 8.150 nan 0.000 0.448 287 D N -0.523 119.891 120.400 0.024 0.000 2.103 287 D HA -0.070 4.570 4.640 0.000 0.000 0.199 287 D C 1.877 178.205 176.300 0.046 0.000 0.978 287 D CA 0.782 54.802 54.000 0.033 0.000 0.829 287 D CB -0.298 40.528 40.800 0.043 0.000 0.981 287 D HN 0.349 nan 8.370 nan 0.000 0.464 288 L N 0.711 121.971 121.223 0.061 0.000 2.083 288 L HA -0.176 4.164 4.340 0.000 0.000 0.209 288 L C 1.980 178.882 176.870 0.053 0.000 1.083 288 L CA 1.414 56.303 54.840 0.080 0.000 0.752 288 L CB -0.151 41.956 42.059 0.081 0.000 0.899 288 L HN 0.114 nan 8.230 nan 0.000 0.433 289 D N 0.011 120.432 120.400 0.035 0.000 2.097 289 D HA -0.219 4.421 4.640 0.000 0.000 0.195 289 D C 2.317 178.628 176.300 0.017 0.000 0.989 289 D CA 1.400 55.414 54.000 0.024 0.000 0.827 289 D CB 0.052 40.863 40.800 0.017 0.000 0.966 289 D HN 0.344 nan 8.370 nan 0.000 0.456 290 L N 0.304 121.536 121.223 0.014 0.000 2.012 290 L HA -0.206 4.134 4.340 0.000 0.000 0.210 290 L C 2.767 179.635 176.870 -0.002 0.000 1.073 290 L CA 0.565 55.408 54.840 0.005 0.000 0.748 290 L CB -0.478 41.582 42.059 0.003 0.000 0.891 290 L HN 0.144 nan 8.230 nan 0.000 0.431 291 L N -0.166 121.057 121.223 -0.000 0.000 2.043 291 L HA -0.282 4.058 4.340 0.000 0.000 0.212 291 L C 2.554 179.413 176.870 -0.019 0.000 1.075 291 L CA 1.870 56.697 54.840 -0.022 0.000 0.752 291 L CB -0.500 41.547 42.059 -0.021 0.000 0.891 291 L HN 0.293 nan 8.230 nan 0.000 0.432 292 Q N -1.195 118.609 119.800 0.006 0.000 2.230 292 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 292 Q C 2.030 178.029 176.000 -0.000 0.000 0.963 292 Q CA 0.806 56.614 55.803 0.007 0.000 0.866 292 Q CB -0.170 28.581 28.738 0.022 0.000 0.931 292 Q HN 0.338 nan 8.270 nan 0.000 0.452 293 K N 0.484 120.884 120.400 -0.000 0.000 2.228 293 K HA 0.010 4.331 4.320 0.000 0.000 0.202 293 K C 1.836 178.433 176.600 -0.006 0.000 1.051 293 K CA 0.740 57.027 56.287 -0.001 0.000 0.960 293 K CB 0.212 32.713 32.500 0.001 0.000 0.743 293 K HN 0.035 nan 8.250 nan 0.000 0.458 294 S N 0.608 116.300 115.700 -0.013 0.000 2.357 294 S HA -0.034 4.436 4.470 0.000 0.000 0.221 294 S C 1.983 176.572 174.600 -0.019 0.000 1.031 294 S CA 1.004 59.193 58.200 -0.018 0.000 0.982 294 S CB -0.116 63.066 63.200 -0.030 0.000 0.853 294 S HN 0.459 nan 8.310 nan 0.000 0.458 295 A N 1.788 124.592 122.820 -0.027 0.000 2.076 295 A HA -0.115 4.205 4.320 0.000 0.000 0.220 295 A C 2.022 179.594 177.584 -0.019 0.000 1.160 295 A CA 1.206 53.226 52.037 -0.029 0.000 0.653 295 A CB -0.276 18.700 19.000 -0.039 0.000 0.801 295 A HN 0.206 nan 8.150 nan 0.000 0.455 296 K N -0.036 120.357 120.400 -0.011 0.000 2.007 296 K HA -0.015 4.305 4.320 0.000 0.000 0.206 296 K C 1.820 178.419 176.600 -0.001 0.000 1.047 296 K CA 1.027 57.311 56.287 -0.005 0.000 0.937 296 K CB -0.560 31.940 32.500 -0.000 0.000 0.718 296 K HN 0.465 nan 8.250 nan 0.000 0.438 297 I N 1.524 122.094 120.570 0.001 0.000 2.399 297 I HA -0.218 3.952 4.170 0.000 0.000 0.254 297 I C 2.367 178.489 176.117 0.009 0.000 1.146 297 I CA 0.977 62.281 61.300 0.007 0.000 1.412 297 I CB -1.113 36.892 38.000 0.008 0.000 1.076 297 I HN -0.157 nan 8.210 nan 0.000 0.432 298 V N 1.085 121.000 119.914 0.003 0.000 2.295 298 V HA -0.281 3.839 4.120 0.000 0.000 0.246 298 V C 2.415 178.509 176.094 0.000 0.000 1.049 298 V CA 2.237 64.538 62.300 0.002 0.000 1.024 298 V CB -0.647 31.168 31.823 -0.012 0.000 0.648 298 V HN 0.437 nan 8.190 nan 0.000 0.447 299 D N -0.252 120.142 120.400 -0.010 0.000 2.310 299 D HA -0.198 4.442 4.640 0.000 0.000 0.212 299 D C 2.099 178.413 176.300 0.023 0.000 0.965 299 D CA 0.999 55.000 54.000 0.000 0.000 0.879 299 D CB 0.108 40.906 40.800 -0.003 0.000 0.921 299 D HN 0.633 nan 8.370 nan 0.000 0.510 300 E N -0.313 119.898 120.200 0.019 0.000 2.347 300 E HA -0.105 4.245 4.350 0.000 0.000 0.196 300 E C 0.221 176.839 176.600 0.030 0.000 1.008 300 E CA 0.541 56.954 56.400 0.023 0.000 0.852 300 E CB 0.158 29.869 29.700 0.017 0.000 0.783 300 E HN 0.160 nan 8.360 nan 0.000 0.505 301 N N -1.020 117.702 118.700 0.037 0.000 2.365 301 N HA 0.184 4.924 4.740 0.000 0.000 0.257 301 N C -1.444 174.109 175.510 0.072 0.000 1.287 301 N CA -0.234 52.844 53.050 0.046 0.000 0.882 301 N CB 0.986 39.496 38.487 0.039 0.000 1.250 301 N HN -0.025 nan 8.380 nan 0.000 0.507 302 C N 0.000 119.356 119.300 0.093 0.000 2.653 302 C HA 0.000 4.460 4.460 0.000 0.000 0.325 302 C CA 0.000 59.121 59.018 0.172 0.000 1.963 302 C CB 0.000 27.902 27.740 0.269 0.000 2.134 302 C HN 0.000 nan 8.230 nan 0.000 0.568