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 2hmn_1_B DATA FIRST_RESID 3 DATA SEQUENCE INIQEDKLVS AHDAEEILRF FNCHDSALQQ EATTLLTQEA HLLDIQAYRA DATA SEQUENCE WLEHCVGSEV QYQVISRELR AASERRYKLN EAMNVYNENF QQLKVRVEHQ DATA SEQUENCE LDPQNWGNSP KLRFTRFITN VQAAMDVNDK ELLHIRSNVI LHRARRGNQV DATA SEQUENCE DVFYAAREDK WKRGEGGVRK LVQRFVDYPE RILQTHNLMV FL 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 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.081 176.117 -0.060 0.000 1.063 3 I CA 0.000 61.243 61.300 -0.094 0.000 1.566 3 I CB 0.000 37.939 38.000 -0.102 0.000 1.214 4 N N 6.137 124.812 118.700 -0.042 0.000 2.462 4 N HA 0.349 5.089 4.740 -0.000 0.000 0.242 4 N C 0.620 176.117 175.510 -0.021 0.000 1.010 4 N CA -0.477 52.556 53.050 -0.028 0.000 0.939 4 N CB 0.960 39.435 38.487 -0.020 0.000 1.127 4 N HN 0.701 nan 8.380 nan 0.000 0.509 5 I N 0.597 121.156 120.570 -0.018 0.000 3.291 5 I HA -0.053 4.117 4.170 -0.000 0.000 0.279 5 I C 0.832 176.947 176.117 -0.004 0.000 1.294 5 I CA 0.550 61.844 61.300 -0.010 0.000 1.428 5 I CB 0.088 38.085 38.000 -0.005 0.000 1.070 5 I HN 0.321 nan 8.210 nan 0.000 0.478 6 Q N 1.705 121.502 119.800 -0.005 0.000 2.172 6 Q HA -0.082 4.258 4.340 -0.000 0.000 0.200 6 Q C 1.885 177.884 176.000 -0.002 0.000 0.964 6 Q CA 1.610 57.412 55.803 -0.002 0.000 0.855 6 Q CB -0.056 28.680 28.738 -0.003 0.000 0.918 6 Q HN 0.646 nan 8.270 nan 0.000 0.444 7 E N 0.269 120.466 120.200 -0.005 0.000 2.075 7 E HA -0.039 4.311 4.350 -0.000 0.000 0.190 7 E C 0.103 176.701 176.600 -0.004 0.000 0.969 7 E CA 0.410 56.808 56.400 -0.004 0.000 0.815 7 E CB 0.260 29.956 29.700 -0.006 0.000 0.776 7 E HN 0.133 nan 8.360 nan 0.000 0.457 8 D N 1.456 121.852 120.400 -0.006 0.000 2.517 8 D HA 0.030 4.670 4.640 -0.000 0.000 0.220 8 D C 0.536 176.835 176.300 -0.000 0.000 1.158 8 D CA 0.103 54.100 54.000 -0.005 0.000 0.992 8 D CB 0.481 41.274 40.800 -0.011 0.000 1.058 8 D HN 0.004 nan 8.370 nan 0.000 0.516 9 K N 1.189 121.590 120.400 0.003 0.000 2.362 9 K HA -0.040 4.280 4.320 -0.000 0.000 0.200 9 K C 1.535 178.141 176.600 0.010 0.000 1.046 9 K CA 0.527 56.818 56.287 0.006 0.000 0.952 9 K CB 0.482 32.986 32.500 0.006 0.000 0.753 9 K HN 0.428 nan 8.250 nan 0.000 0.466 10 L N 1.095 122.324 121.223 0.010 0.000 2.558 10 L HA 0.059 4.399 4.340 -0.000 0.000 0.225 10 L C 0.454 177.336 176.870 0.021 0.000 1.128 10 L CA -0.091 54.758 54.840 0.015 0.000 0.868 10 L CB 0.225 42.291 42.059 0.013 0.000 1.006 10 L HN -0.199 nan 8.230 nan 0.000 0.454 11 V N 0.397 120.321 119.914 0.017 0.000 2.439 11 V HA 0.174 4.294 4.120 -0.000 0.000 0.282 11 V C 0.645 176.757 176.094 0.030 0.000 1.039 11 V CA -0.633 61.680 62.300 0.021 0.000 0.913 11 V CB 1.457 33.283 31.823 0.005 0.000 0.983 11 V HN 0.318 nan 8.190 nan 0.000 0.460 12 S N 4.176 119.906 115.700 0.050 0.000 2.592 12 S HA 0.470 4.940 4.470 -0.000 0.000 0.271 12 S C 1.345 175.980 174.600 0.059 0.000 1.326 12 S CA 0.032 58.272 58.200 0.066 0.000 1.024 12 S CB 1.565 64.828 63.200 0.104 0.000 0.921 12 S HN 1.055 nan 8.310 nan 0.000 0.527 13 A N 1.272 124.126 122.820 0.057 0.000 1.908 13 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 13 A C 2.057 179.668 177.584 0.045 0.000 1.181 13 A CA 2.254 54.314 52.037 0.039 0.000 0.627 13 A CB -1.710 17.312 19.000 0.036 0.000 0.818 13 A HN 1.137 nan 8.150 nan 0.000 0.445 14 H N 0.069 119.143 119.070 0.007 0.000 2.319 14 H HA -0.133 4.423 4.556 -0.000 0.000 0.299 14 H C 1.541 176.885 175.328 0.028 0.000 1.092 14 H CA 2.138 58.191 56.048 0.008 0.000 1.302 14 H CB -0.135 29.636 29.762 0.016 0.000 1.373 14 H HN 0.404 nan 8.280 nan 0.000 0.497 15 D N 0.065 120.491 120.400 0.043 0.000 2.117 15 D HA -0.112 4.527 4.640 -0.000 0.000 0.197 15 D C 2.246 178.514 176.300 -0.054 0.000 0.987 15 D CA 1.332 55.337 54.000 0.007 0.000 0.829 15 D CB -0.682 40.170 40.800 0.087 0.000 0.961 15 D HN 0.562 nan 8.370 nan 0.000 0.460 16 A N 0.974 123.763 122.820 -0.051 0.000 1.902 16 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 16 A C 2.069 179.587 177.584 -0.110 0.000 1.181 16 A CA 1.582 53.574 52.037 -0.076 0.000 0.623 16 A CB -0.572 18.394 19.000 -0.058 0.000 0.818 16 A HN 0.213 nan 8.150 nan 0.000 0.443 17 E N -0.382 119.739 120.200 -0.130 0.000 2.085 17 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 17 E C 1.975 178.462 176.600 -0.189 0.000 0.994 17 E CA 1.284 57.588 56.400 -0.159 0.000 0.801 17 E CB -0.108 29.488 29.700 -0.174 0.000 0.743 17 E HN 0.538 nan 8.360 nan 0.000 0.453 18 E N 0.472 120.549 120.200 -0.205 0.000 2.152 18 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 18 E C 2.150 178.772 176.600 0.037 0.000 0.983 18 E CA 0.389 56.717 56.400 -0.119 0.000 0.818 18 E CB -0.057 29.611 29.700 -0.054 0.000 0.758 18 E HN 0.261 nan 8.360 nan 0.000 0.467 19 I N 1.070 121.658 120.570 0.029 0.000 2.163 19 I HA -0.265 3.905 4.170 -0.000 0.000 0.243 19 I C 2.449 178.576 176.117 0.016 0.000 1.085 19 I CA 0.864 62.194 61.300 0.051 0.000 1.347 19 I CB -0.790 37.114 38.000 -0.160 0.000 1.044 19 I HN 0.153 nan 8.210 nan 0.000 0.408 20 L N 1.114 122.278 121.223 -0.099 0.000 2.079 20 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 20 L C 2.720 179.552 176.870 -0.063 0.000 1.081 20 L CA 1.761 56.552 54.840 -0.082 0.000 0.752 20 L CB -0.852 41.143 42.059 -0.107 0.000 0.896 20 L HN 0.174 nan 8.230 nan 0.000 0.433 21 R N -1.628 118.747 120.500 -0.208 0.000 2.105 21 R HA -0.199 4.141 4.340 -0.000 0.000 0.239 21 R C 1.819 177.878 176.300 -0.401 0.000 1.135 21 R CA 1.967 57.810 56.100 -0.429 0.000 0.967 21 R CB -0.248 29.581 30.300 -0.785 0.000 0.861 21 R HN 0.402 nan 8.270 nan 0.000 0.442 22 F N -1.766 118.264 119.950 0.132 0.000 2.714 22 F HA 0.164 4.691 4.527 -0.000 0.000 0.294 22 F C 1.364 177.296 175.800 0.220 0.000 1.120 22 F CA -0.074 58.031 58.000 0.175 0.000 1.398 22 F CB 0.017 39.128 39.000 0.185 0.000 1.120 22 F HN -0.082 nan 8.300 nan 0.000 0.589 23 F N 0.626 120.669 119.950 0.155 0.000 2.416 23 F HA -0.036 4.490 4.527 -0.000 0.000 0.296 23 F C 2.085 177.929 175.800 0.073 0.000 1.099 23 F CA 0.635 58.697 58.000 0.103 0.000 1.427 23 F CB -0.562 38.475 39.000 0.062 0.000 1.079 23 F HN -0.109 nan 8.300 nan 0.000 0.536 24 N N -0.590 118.240 118.700 0.217 0.000 2.062 24 N HA -0.144 4.596 4.740 -0.000 0.000 0.191 24 N C 0.536 176.100 175.510 0.090 0.000 1.042 24 N CA 1.123 54.243 53.050 0.118 0.000 0.845 24 N CB -0.544 37.977 38.487 0.057 0.000 1.024 24 N HN 0.188 nan 8.380 nan 0.000 0.424 25 C N 1.317 120.669 119.300 0.088 0.000 2.345 25 C HA 0.404 4.863 4.460 -0.000 0.000 0.323 25 C C -0.541 174.526 174.990 0.128 0.000 1.276 25 C CA -0.775 58.290 59.018 0.077 0.000 1.543 25 C CB -0.605 27.159 27.740 0.039 0.000 2.211 25 C HN 0.433 nan 8.230 nan 0.000 0.493 26 H N 3.498 122.585 119.070 0.027 0.000 2.519 26 H HA 0.509 5.065 4.556 -0.000 0.000 0.316 26 H C -0.655 174.687 175.328 0.023 0.000 1.065 26 H CA 0.288 56.352 56.048 0.028 0.000 1.264 26 H CB 0.852 30.613 29.762 -0.002 0.000 1.413 26 H HN 0.761 nan 8.280 nan 0.000 0.465 27 D N 3.125 123.275 120.400 -0.417 0.000 2.464 27 D HA 0.133 4.773 4.640 -0.000 0.000 0.243 27 D C 0.318 176.390 176.300 -0.379 0.000 1.104 27 D CA -0.278 53.566 54.000 -0.261 0.000 0.883 27 D CB 0.924 41.647 40.800 -0.129 0.000 1.050 27 D HN 0.599 nan 8.370 nan 0.000 0.524 28 S N 1.886 117.407 115.700 -0.297 0.000 2.387 28 S HA -0.203 4.267 4.470 -0.000 0.000 0.230 28 S C 1.989 176.525 174.600 -0.106 0.000 1.035 28 S CA 1.355 59.451 58.200 -0.173 0.000 1.014 28 S CB 0.017 63.222 63.200 0.008 0.000 0.836 28 S HN 0.660 nan 8.310 nan 0.000 0.466 29 A N 1.046 123.817 122.820 -0.082 0.000 1.933 29 A HA -0.004 4.316 4.320 -0.000 0.000 0.218 29 A C 2.073 179.619 177.584 -0.062 0.000 1.175 29 A CA 1.114 53.118 52.037 -0.054 0.000 0.628 29 A CB -0.580 18.397 19.000 -0.039 0.000 0.814 29 A HN 0.395 nan 8.150 nan 0.000 0.444 30 L N -0.230 120.945 121.223 -0.081 0.000 2.141 30 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 30 L C 2.498 179.327 176.870 -0.069 0.000 1.094 30 L CA 1.787 56.586 54.840 -0.068 0.000 0.763 30 L CB -0.546 41.479 42.059 -0.057 0.000 0.908 30 L HN 0.410 nan 8.230 nan 0.000 0.437 31 Q N -1.054 118.693 119.800 -0.088 0.000 2.119 31 Q HA -0.217 4.123 4.340 -0.000 0.000 0.201 31 Q C 2.201 178.173 176.000 -0.045 0.000 0.972 31 Q CA 1.371 57.142 55.803 -0.054 0.000 0.847 31 Q CB -0.398 28.324 28.738 -0.027 0.000 0.903 31 Q HN 0.526 nan 8.270 nan 0.000 0.433 32 Q N 0.990 120.764 119.800 -0.043 0.000 2.050 32 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 32 Q C 2.021 177.990 176.000 -0.050 0.000 0.980 32 Q CA 1.586 57.368 55.803 -0.035 0.000 0.840 32 Q CB -0.102 28.621 28.738 -0.024 0.000 0.898 32 Q HN 0.507 nan 8.270 nan 0.000 0.424 33 E N -0.195 119.968 120.200 -0.061 0.000 2.058 33 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 33 E C 1.798 178.319 176.600 -0.131 0.000 0.997 33 E CA 1.164 57.517 56.400 -0.080 0.000 0.801 33 E CB -0.145 29.509 29.700 -0.076 0.000 0.746 33 E HN 0.373 nan 8.360 nan 0.000 0.450 34 A N 0.351 123.085 122.820 -0.143 0.000 1.902 34 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 34 A C 2.413 179.891 177.584 -0.176 0.000 1.181 34 A CA 2.085 53.993 52.037 -0.215 0.000 0.623 34 A CB -1.039 17.869 19.000 -0.152 0.000 0.818 34 A HN 0.370 nan 8.150 nan 0.000 0.443 35 T N -0.056 114.439 114.554 -0.098 0.000 2.684 35 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 35 T C 2.026 176.692 174.700 -0.057 0.000 1.036 35 T CA 2.061 64.125 62.100 -0.059 0.000 1.148 35 T CB -0.621 68.229 68.868 -0.030 0.000 0.863 35 T HN 0.587 nan 8.240 nan 0.000 0.436 36 T N 2.441 116.958 114.554 -0.061 0.000 2.674 36 T HA 0.005 4.355 4.350 -0.000 0.000 0.265 36 T C 2.019 176.687 174.700 -0.053 0.000 1.039 36 T CA 0.957 63.033 62.100 -0.039 0.000 1.150 36 T CB -0.568 68.281 68.868 -0.031 0.000 0.864 36 T HN 0.230 nan 8.240 nan 0.000 0.427 37 L N 0.327 121.463 121.223 -0.145 0.000 2.013 37 L HA -0.114 4.226 4.340 -0.000 0.000 0.212 37 L C 2.495 179.278 176.870 -0.145 0.000 1.073 37 L CA 1.338 56.040 54.840 -0.229 0.000 0.753 37 L CB -0.547 41.144 42.059 -0.615 0.000 0.890 37 L HN 0.271 nan 8.230 nan 0.000 0.432 38 L N -1.470 119.665 121.223 -0.147 0.000 2.131 38 L HA -0.121 4.219 4.340 -0.000 0.000 0.206 38 L C 2.540 179.453 176.870 0.071 0.000 1.087 38 L CA 1.057 55.900 54.840 0.004 0.000 0.767 38 L CB -0.695 41.362 42.059 -0.003 0.000 0.917 38 L HN 0.232 nan 8.230 nan 0.000 0.441 39 T N -0.843 113.735 114.554 0.039 0.000 2.777 39 T HA -0.190 4.160 4.350 -0.000 0.000 0.266 39 T C 1.904 176.668 174.700 0.107 0.000 1.040 39 T CA 1.191 63.325 62.100 0.056 0.000 1.141 39 T CB -0.096 68.792 68.868 0.034 0.000 0.868 39 T HN 0.361 nan 8.240 nan 0.000 0.444 40 Q N 0.480 120.349 119.800 0.114 0.000 2.079 40 Q HA -0.083 4.257 4.340 -0.000 0.000 0.200 40 Q C 2.436 178.557 176.000 0.201 0.000 0.974 40 Q CA 1.022 56.916 55.803 0.152 0.000 0.840 40 Q CB -0.101 28.717 28.738 0.133 0.000 0.898 40 Q HN 0.584 nan 8.270 nan 0.000 0.430 41 E N 0.631 120.978 120.200 0.246 0.000 2.058 41 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 41 E C 1.892 178.632 176.600 0.234 0.000 0.997 41 E CA 1.144 57.755 56.400 0.351 0.000 0.801 41 E CB -0.054 29.932 29.700 0.476 0.000 0.746 41 E HN 0.331 nan 8.360 nan 0.000 0.450 42 A N 0.204 123.124 122.820 0.167 0.000 1.969 42 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 42 A C 1.967 179.595 177.584 0.073 0.000 1.169 42 A CA 1.741 53.826 52.037 0.081 0.000 0.635 42 A CB -0.854 18.177 19.000 0.053 0.000 0.810 42 A HN 0.542 nan 8.150 nan 0.000 0.445 43 H N -0.445 118.621 119.070 -0.006 0.000 2.293 43 H HA -0.051 4.505 4.556 -0.000 0.000 0.300 43 H C 1.951 177.250 175.328 -0.048 0.000 1.082 43 H CA 1.429 57.459 56.048 -0.031 0.000 1.308 43 H CB -0.098 29.655 29.762 -0.014 0.000 1.375 43 H HN 0.400 nan 8.280 nan 0.000 0.495 44 L N 0.356 121.633 121.223 0.091 0.000 2.042 44 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 44 L C 2.612 179.409 176.870 -0.121 0.000 1.076 44 L CA 1.020 55.852 54.840 -0.014 0.000 0.749 44 L CB -0.352 41.759 42.059 0.087 0.000 0.893 44 L HN 0.366 nan 8.230 nan 0.000 0.432 45 L N -0.735 120.392 121.223 -0.160 0.000 2.056 45 L HA -0.214 4.126 4.340 -0.000 0.000 0.207 45 L C 2.190 178.845 176.870 -0.359 0.000 1.078 45 L CA 1.018 55.635 54.840 -0.372 0.000 0.749 45 L CB -0.569 41.257 42.059 -0.387 0.000 0.901 45 L HN 0.242 nan 8.230 nan 0.000 0.433 46 D N 0.328 120.636 120.400 -0.153 0.000 2.178 46 D HA -0.144 4.496 4.640 -0.000 0.000 0.201 46 D C 1.920 178.204 176.300 -0.025 0.000 0.980 46 D CA 1.295 55.266 54.000 -0.049 0.000 0.842 46 D CB -0.018 40.776 40.800 -0.011 0.000 0.948 46 D HN 0.522 nan 8.370 nan 0.000 0.472 47 I N -2.325 118.214 120.570 -0.052 0.000 3.793 47 I HA 0.137 4.307 4.170 -0.000 0.000 0.315 47 I C -0.221 175.793 176.117 -0.173 0.000 1.275 47 I CA -0.006 61.267 61.300 -0.047 0.000 1.214 47 I CB -0.159 37.848 38.000 0.012 0.000 1.018 47 I HN -0.188 nan 8.210 nan 0.000 0.439 48 Q N 0.628 120.189 119.800 -0.398 0.000 2.502 48 Q HA -0.185 4.155 4.340 -0.000 0.000 0.273 48 Q C 0.513 176.109 176.000 -0.673 0.000 1.127 48 Q CA 0.496 55.817 55.803 -0.803 0.000 0.952 48 Q CB -1.751 26.749 28.738 -0.398 0.000 1.333 48 Q HN 0.781 nan 8.270 nan 0.000 0.494 49 A N 0.078 122.630 122.820 -0.447 0.000 3.077 49 A HA 0.291 4.611 4.320 -0.000 0.000 0.255 49 A C 0.371 177.886 177.584 -0.115 0.000 1.728 49 A CA -0.228 51.686 52.037 -0.205 0.000 1.383 49 A CB -0.398 18.535 19.000 -0.113 0.000 1.097 49 A HN 0.401 nan 8.150 nan 0.000 0.634 50 Y N 0.222 120.543 120.300 0.035 0.000 2.293 50 Y HA -0.171 4.379 4.550 -0.000 0.000 0.291 50 Y C 2.435 178.432 175.900 0.162 0.000 1.137 50 Y CA 1.619 59.777 58.100 0.098 0.000 1.202 50 Y CB -0.239 38.265 38.460 0.073 0.000 0.990 50 Y HN 0.513 nan 8.280 nan 0.000 0.537 51 R N -0.282 120.353 120.500 0.225 0.000 2.075 51 R HA -0.096 4.244 4.340 -0.000 0.000 0.232 51 R C 2.534 178.913 176.300 0.130 0.000 1.126 51 R CA 1.074 57.262 56.100 0.146 0.000 0.963 51 R CB -0.667 29.690 30.300 0.095 0.000 0.858 51 R HN 0.313 nan 8.270 nan 0.000 0.435 52 A N 0.709 123.598 122.820 0.115 0.000 1.940 52 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 52 A C 1.881 179.573 177.584 0.180 0.000 1.176 52 A CA 1.333 53.433 52.037 0.104 0.000 0.631 52 A CB -0.810 18.216 19.000 0.044 0.000 0.814 52 A HN 0.611 nan 8.150 nan 0.000 0.446 53 W N 0.657 121.959 121.300 0.004 0.000 2.354 53 W HA -0.164 4.495 4.660 -0.000 0.000 0.315 53 W C 1.793 178.301 176.519 -0.019 0.000 1.206 53 W CA 1.914 59.257 57.345 -0.002 0.000 1.290 53 W CB -0.540 28.891 29.460 -0.048 0.000 1.152 53 W HN 0.244 nan 8.180 nan 0.000 0.489 54 L N 0.545 121.699 121.223 -0.114 0.000 2.013 54 L HA -0.279 4.060 4.340 -0.000 0.000 0.212 54 L C 2.502 179.328 176.870 -0.073 0.000 1.073 54 L CA 2.181 56.826 54.840 -0.325 0.000 0.753 54 L CB -0.990 40.939 42.059 -0.217 0.000 0.890 54 L HN 0.091 nan 8.230 nan 0.000 0.432 55 E N -1.306 118.917 120.200 0.037 0.000 2.077 55 E HA -0.262 4.088 4.350 -0.000 0.000 0.193 55 E C 1.916 178.556 176.600 0.065 0.000 0.989 55 E CA 1.466 57.910 56.400 0.074 0.000 0.800 55 E CB -0.049 29.702 29.700 0.085 0.000 0.746 55 E HN 0.491 nan 8.360 nan 0.000 0.452 56 H N -1.703 117.346 119.070 -0.036 0.000 2.639 56 H HA 0.164 4.720 4.556 -0.000 0.000 0.267 56 H C 1.227 176.543 175.328 -0.020 0.000 0.958 56 H CA 0.651 56.691 56.048 -0.013 0.000 1.221 56 H CB 0.383 30.157 29.762 0.020 0.000 1.446 56 H HN 0.094 nan 8.280 nan 0.000 0.512 57 C N -0.122 119.084 119.300 -0.156 0.000 3.364 57 C HA 0.446 4.906 4.460 -0.000 0.000 0.340 57 C C -0.027 174.681 174.990 -0.470 0.000 1.336 57 C CA -0.465 58.420 59.018 -0.222 0.000 1.778 57 C CB 0.481 28.130 27.740 -0.152 0.000 2.398 57 C HN 0.147 nan 8.230 nan 0.000 0.667 58 V N 1.718 121.330 119.914 -0.505 0.000 2.409 58 V HA 0.670 4.790 4.120 -0.000 0.000 0.291 58 V C 0.608 176.590 176.094 -0.187 0.000 1.020 58 V CA -0.169 61.836 62.300 -0.492 0.000 0.848 58 V CB 1.119 32.486 31.823 -0.760 0.000 0.990 58 V HN 0.422 nan 8.190 nan 0.000 0.430 59 G N 2.287 110.958 108.800 -0.216 0.000 2.467 59 G HA2 0.342 4.302 3.960 -0.000 0.000 0.257 59 G HA3 0.342 4.302 3.960 -0.000 0.000 0.257 59 G C 1.131 175.930 174.900 -0.169 0.000 1.227 59 G CA 0.340 45.330 45.100 -0.183 0.000 0.835 59 G HN 0.961 nan 8.290 nan 0.000 0.556 60 S N 0.176 115.680 115.700 -0.327 0.000 2.419 60 S HA -0.147 4.323 4.470 -0.000 0.000 0.233 60 S C 1.512 176.006 174.600 -0.177 0.000 1.016 60 S CA 1.576 59.499 58.200 -0.461 0.000 0.974 60 S CB -0.071 62.863 63.200 -0.444 0.000 0.786 60 S HN 0.743 nan 8.310 nan 0.000 0.492 61 E N 1.563 121.694 120.200 -0.116 0.000 2.419 61 E HA 0.233 4.583 4.350 -0.000 0.000 0.190 61 E C 0.323 176.907 176.600 -0.027 0.000 1.040 61 E CA -0.413 55.952 56.400 -0.058 0.000 0.900 61 E CB -0.366 29.296 29.700 -0.064 0.000 1.054 61 E HN 0.374 nan 8.360 nan 0.000 0.462 62 V N 1.449 121.357 119.914 -0.010 0.000 2.872 62 V HA -0.061 4.058 4.120 -0.000 0.000 0.307 62 V C -0.140 175.976 176.094 0.036 0.000 1.072 62 V CA 0.395 62.688 62.300 -0.011 0.000 1.148 62 V CB 1.078 32.885 31.823 -0.027 0.000 0.954 62 V HN 0.466 nan 8.190 nan 0.000 0.490 63 Q N 5.279 125.104 119.800 0.042 0.000 2.341 63 Q HA 0.321 4.661 4.340 -0.000 0.000 0.268 63 Q C -1.809 174.267 176.000 0.127 0.000 1.013 63 Q CA -0.689 55.167 55.803 0.088 0.000 0.798 63 Q CB 1.356 30.136 28.738 0.070 0.000 1.253 63 Q HN 0.848 nan 8.270 nan 0.000 0.457 64 Y N 3.774 124.098 120.300 0.039 0.000 2.402 64 Y HA 0.314 4.864 4.550 -0.000 0.000 0.332 64 Y C -1.180 174.785 175.900 0.108 0.000 0.960 64 Y CA -0.319 57.806 58.100 0.042 0.000 1.228 64 Y CB 1.249 39.709 38.460 0.000 0.000 1.120 64 Y HN 0.634 nan 8.280 nan 0.000 0.491 65 Q N 5.335 125.050 119.800 -0.142 0.000 2.304 65 Q HA 0.701 5.041 4.340 -0.000 0.000 0.270 65 Q C -2.148 173.798 176.000 -0.091 0.000 1.035 65 Q CA -0.843 54.979 55.803 0.032 0.000 0.781 65 Q CB 1.926 30.773 28.738 0.182 0.000 1.261 65 Q HN 0.569 nan 8.270 nan 0.000 0.444 66 V N 6.038 125.971 119.914 0.033 0.000 2.525 66 V HA 0.465 4.584 4.120 -0.000 0.000 0.299 66 V C -0.130 175.996 176.094 0.053 0.000 1.034 66 V CA -0.664 61.635 62.300 -0.001 0.000 0.863 66 V CB 1.392 33.310 31.823 0.158 0.000 0.999 66 V HN 0.779 nan 8.190 nan 0.000 0.423 67 I N 1.400 121.962 120.570 -0.014 0.000 2.707 67 I HA 0.884 5.054 4.170 -0.000 0.000 0.309 67 I C -0.138 176.027 176.117 0.080 0.000 1.001 67 I CA -0.305 61.029 61.300 0.057 0.000 1.129 67 I CB 2.280 40.345 38.000 0.109 0.000 1.308 67 I HN 0.535 nan 8.210 nan 0.000 0.466 68 S N 3.333 119.086 115.700 0.088 0.000 2.659 68 S HA 0.450 4.920 4.470 -0.000 0.000 0.312 68 S C -0.677 173.975 174.600 0.087 0.000 1.114 68 S CA -0.791 57.470 58.200 0.102 0.000 1.063 68 S CB 0.875 64.130 63.200 0.092 0.000 0.996 68 S HN 0.766 nan 8.310 nan 0.000 0.478 69 R N 3.307 123.860 120.500 0.088 0.000 2.265 69 R HA 0.280 4.620 4.340 -0.000 0.000 0.319 69 R C -0.020 176.323 176.300 0.072 0.000 1.006 69 R CA -0.442 55.707 56.100 0.081 0.000 0.880 69 R CB 0.748 31.097 30.300 0.081 0.000 1.077 69 R HN 0.763 nan 8.270 nan 0.000 0.454 70 E N 3.794 124.037 120.200 0.072 0.000 2.413 70 E HA -0.019 4.331 4.350 -0.000 0.000 0.263 70 E C -0.587 176.046 176.600 0.055 0.000 1.015 70 E CA -0.200 56.238 56.400 0.065 0.000 0.916 70 E CB 0.634 30.382 29.700 0.080 0.000 0.947 70 E HN 0.482 nan 8.360 nan 0.000 0.440 71 L N 5.691 126.936 121.223 0.038 0.000 2.433 71 L HA 0.238 4.578 4.340 -0.000 0.000 0.275 71 L C 0.504 177.383 176.870 0.014 0.000 1.128 71 L CA -0.009 54.846 54.840 0.025 0.000 0.875 71 L CB 0.051 42.118 42.059 0.014 0.000 1.171 71 L HN 0.433 nan 8.230 nan 0.000 0.463 72 R N 2.464 122.976 120.500 0.021 0.000 2.854 72 R HA 0.657 4.997 4.340 -0.000 0.000 0.271 72 R C -0.589 175.717 176.300 0.010 0.000 0.994 72 R CA -1.025 55.083 56.100 0.013 0.000 0.945 72 R CB 1.829 32.160 30.300 0.050 0.000 1.194 72 R HN 0.607 nan 8.270 nan 0.000 0.476 73 A N 0.820 123.640 122.820 -0.000 0.000 2.477 73 A HA 0.360 4.680 4.320 -0.000 0.000 0.246 73 A C 1.299 178.892 177.584 0.015 0.000 1.078 73 A CA 0.573 52.611 52.037 0.002 0.000 0.770 73 A CB 0.283 19.280 19.000 -0.005 0.000 1.011 73 A HN 0.869 nan 8.150 nan 0.000 0.494 74 A N 2.056 124.884 122.820 0.013 0.000 1.978 74 A HA -0.097 4.223 4.320 -0.000 0.000 0.220 74 A C 2.166 179.761 177.584 0.019 0.000 1.170 74 A CA 2.281 54.328 52.037 0.017 0.000 0.636 74 A CB -0.733 18.275 19.000 0.013 0.000 0.810 74 A HN 1.724 nan 8.150 nan 0.000 0.448 75 S N -0.681 115.028 115.700 0.015 0.000 2.631 75 S HA 0.165 4.635 4.470 -0.000 0.000 0.217 75 S C 0.389 175.002 174.600 0.022 0.000 0.958 75 S CA 0.255 58.465 58.200 0.016 0.000 0.920 75 S CB -0.190 63.017 63.200 0.011 0.000 0.776 75 S HN 0.455 nan 8.310 nan 0.000 0.517 76 E N 2.756 122.973 120.200 0.028 0.000 2.366 76 E HA 0.176 4.526 4.350 -0.000 0.000 0.266 76 E C 1.106 177.736 176.600 0.051 0.000 1.015 76 E CA -0.092 56.333 56.400 0.042 0.000 0.906 76 E CB 0.529 30.262 29.700 0.054 0.000 0.979 76 E HN 0.377 nan 8.360 nan 0.000 0.443 77 R N 4.649 125.181 120.500 0.053 0.000 2.556 77 R HA 0.252 4.592 4.340 -0.000 0.000 0.276 77 R C 0.690 177.022 176.300 0.053 0.000 0.931 77 R CA 0.312 56.440 56.100 0.047 0.000 1.061 77 R CB -0.082 30.237 30.300 0.032 0.000 1.432 77 R HN 0.479 nan 8.270 nan 0.000 0.547 78 R N -0.732 119.813 120.500 0.075 0.000 2.142 78 R HA 0.221 4.561 4.340 -0.000 0.000 0.204 78 R C -0.225 176.140 176.300 0.108 0.000 1.059 78 R CA 0.071 56.218 56.100 0.077 0.000 1.055 78 R CB 0.113 30.458 30.300 0.075 0.000 0.976 78 R HN -0.007 nan 8.270 nan 0.000 0.483 79 Y N 1.762 122.067 120.300 0.008 0.000 2.496 79 Y HA -0.016 4.534 4.550 -0.000 0.000 0.334 79 Y C 0.646 176.552 175.900 0.010 0.000 1.080 79 Y CA 0.602 58.707 58.100 0.009 0.000 1.355 79 Y CB 0.757 39.223 38.460 0.010 0.000 1.193 79 Y HN -0.246 nan 8.280 nan 0.000 0.523 80 K N 4.608 124.808 120.400 -0.333 0.000 2.438 80 K HA 0.337 4.656 4.320 -0.000 0.000 0.206 80 K C -0.573 175.879 176.600 -0.247 0.000 1.081 80 K CA 0.008 56.174 56.287 -0.201 0.000 1.053 80 K CB 0.237 32.662 32.500 -0.125 0.000 0.908 80 K HN 0.597 nan 8.250 nan 0.000 0.556 81 L N 1.115 122.065 121.223 -0.454 0.000 2.475 81 L HA 0.209 4.548 4.340 -0.000 0.000 0.253 81 L C -0.048 176.754 176.870 -0.113 0.000 1.198 81 L CA -0.652 54.015 54.840 -0.289 0.000 0.814 81 L CB 0.275 42.111 42.059 -0.373 0.000 1.134 81 L HN 0.174 nan 8.230 nan 0.000 0.478 82 N N 0.924 119.592 118.700 -0.054 0.000 2.047 82 N HA -0.141 4.599 4.740 -0.000 0.000 0.292 82 N C 0.417 175.948 175.510 0.035 0.000 1.356 82 N CA 0.257 53.307 53.050 -0.001 0.000 0.836 82 N CB 0.220 38.714 38.487 0.011 0.000 1.113 82 N HN 0.547 nan 8.380 nan 0.000 0.495 83 E N 1.129 121.355 120.200 0.043 0.000 2.216 83 E HA 0.037 4.387 4.350 -0.000 0.000 0.192 83 E C 0.147 176.791 176.600 0.073 0.000 0.988 83 E CA 0.450 56.891 56.400 0.069 0.000 0.834 83 E CB 0.316 30.052 29.700 0.061 0.000 0.772 83 E HN 0.663 nan 8.360 nan 0.000 0.479 84 A N 0.465 123.325 122.820 0.066 0.000 2.566 84 A HA 0.639 4.959 4.320 -0.000 0.000 0.292 84 A C -1.024 176.598 177.584 0.063 0.000 1.112 84 A CA -0.931 51.150 52.037 0.073 0.000 0.707 84 A CB 1.123 20.178 19.000 0.091 0.000 1.302 84 A HN 0.087 nan 8.150 nan 0.000 0.409 85 M N -0.062 119.575 119.600 0.062 0.000 2.724 85 M HA 0.621 5.101 4.480 -0.000 0.000 0.310 85 M C -1.004 175.331 176.300 0.057 0.000 1.217 85 M CA -0.661 54.669 55.300 0.050 0.000 0.894 85 M CB 0.952 33.573 32.600 0.035 0.000 1.719 85 M HN 0.324 nan 8.290 nan 0.000 0.479 86 N N 0.929 119.659 118.700 0.050 0.000 2.485 86 N HA 0.284 5.024 4.740 -0.000 0.000 0.243 86 N C 0.539 176.061 175.510 0.021 0.000 0.987 86 N CA -0.212 52.875 53.050 0.061 0.000 0.940 86 N CB 1.649 40.182 38.487 0.076 0.000 1.122 86 N HN 0.643 nan 8.380 nan 0.000 0.509 87 V N 2.281 122.204 119.914 0.014 0.000 2.358 87 V HA -0.119 4.000 4.120 -0.000 0.000 0.246 87 V C -0.004 175.965 176.094 -0.207 0.000 1.047 87 V CA 1.556 63.803 62.300 -0.089 0.000 1.035 87 V CB -0.408 31.382 31.823 -0.055 0.000 0.658 87 V HN 0.538 nan 8.190 nan 0.000 0.452 88 Y N -0.772 119.560 120.300 0.053 0.000 2.462 88 Y HA 0.605 5.155 4.550 -0.000 0.000 0.346 88 Y C 0.013 175.980 175.900 0.111 0.000 0.976 88 Y CA -1.045 57.126 58.100 0.119 0.000 1.044 88 Y CB 1.619 40.225 38.460 0.243 0.000 1.230 88 Y HN 0.005 nan 8.280 nan 0.000 0.455 89 N N 2.059 120.933 118.700 0.290 0.000 2.785 89 N HA 0.113 4.852 4.740 -0.000 0.000 0.224 89 N C -1.986 173.644 175.510 0.199 0.000 1.448 89 N CA -0.307 52.871 53.050 0.214 0.000 0.748 89 N CB 0.434 39.006 38.487 0.141 0.000 1.385 89 N HN 0.515 nan 8.380 nan 0.000 0.538 90 E N 0.572 120.928 120.200 0.260 0.000 2.179 90 E HA 0.308 4.658 4.350 -0.000 0.000 0.275 90 E C 0.048 176.739 176.600 0.151 0.000 0.945 90 E CA -0.641 55.885 56.400 0.209 0.000 0.792 90 E CB 1.334 31.187 29.700 0.256 0.000 1.125 90 E HN 0.662 nan 8.360 nan 0.000 0.397 91 N N 0.676 119.438 118.700 0.104 0.000 2.405 91 N HA 0.076 4.816 4.740 -0.000 0.000 0.269 91 N C 0.606 176.165 175.510 0.082 0.000 1.249 91 N CA -0.605 52.502 53.050 0.094 0.000 0.974 91 N CB 0.372 38.909 38.487 0.084 0.000 1.204 91 N HN 0.394 nan 8.380 nan 0.000 0.565 92 F N -0.459 119.464 119.950 -0.046 0.000 2.126 92 F HA -0.204 4.323 4.527 -0.000 0.000 0.299 92 F C 2.458 178.226 175.800 -0.053 0.000 1.096 92 F CA 1.867 59.816 58.000 -0.086 0.000 1.255 92 F CB -0.139 38.798 39.000 -0.105 0.000 0.997 92 F HN 0.580 nan 8.300 nan 0.000 0.479 93 Q N 0.605 120.500 119.800 0.159 0.000 2.124 93 Q HA -0.231 4.109 4.340 -0.000 0.000 0.202 93 Q C 2.083 178.081 176.000 -0.003 0.000 0.977 93 Q CA 1.999 57.850 55.803 0.080 0.000 0.850 93 Q CB -0.420 28.372 28.738 0.091 0.000 0.901 93 Q HN 0.586 nan 8.270 nan 0.000 0.429 94 Q N -0.611 119.194 119.800 0.009 0.000 2.119 94 Q HA -0.063 4.277 4.340 -0.000 0.000 0.201 94 Q C 2.132 178.131 176.000 -0.003 0.000 0.972 94 Q CA 1.353 57.166 55.803 0.016 0.000 0.847 94 Q CB -0.089 28.681 28.738 0.054 0.000 0.903 94 Q HN 0.375 nan 8.270 nan 0.000 0.433 95 L N 0.618 121.797 121.223 -0.073 0.000 2.046 95 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 95 L C 2.494 179.281 176.870 -0.139 0.000 1.077 95 L CA 1.290 56.057 54.840 -0.121 0.000 0.747 95 L CB -0.397 41.450 42.059 -0.354 0.000 0.896 95 L HN 0.171 nan 8.230 nan 0.000 0.432 96 K N 0.029 120.278 120.400 -0.251 0.000 2.057 96 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 96 K C 2.025 178.595 176.600 -0.049 0.000 1.049 96 K CA 1.211 57.395 56.287 -0.173 0.000 0.931 96 K CB -0.016 32.388 32.500 -0.160 0.000 0.714 96 K HN 0.032 nan 8.250 nan 0.000 0.440 97 V N 1.383 121.280 119.914 -0.028 0.000 2.282 97 V HA -0.293 3.827 4.120 -0.000 0.000 0.249 97 V C 2.349 178.451 176.094 0.013 0.000 1.057 97 V CA 2.042 64.339 62.300 -0.004 0.000 1.032 97 V CB -0.466 31.352 31.823 -0.009 0.000 0.645 97 V HN 0.367 nan 8.190 nan 0.000 0.447 98 R N -0.753 119.761 120.500 0.023 0.000 2.096 98 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 98 R C 2.191 178.504 176.300 0.021 0.000 1.127 98 R CA 1.329 57.450 56.100 0.036 0.000 0.968 98 R CB -0.482 29.877 30.300 0.099 0.000 0.861 98 R HN 0.412 nan 8.270 nan 0.000 0.440 99 V N 1.321 121.254 119.914 0.032 0.000 2.358 99 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 99 V C 2.172 178.267 176.094 0.001 0.000 1.047 99 V CA 1.648 63.946 62.300 -0.003 0.000 1.035 99 V CB -0.345 31.515 31.823 0.061 0.000 0.658 99 V HN 0.259 nan 8.190 nan 0.000 0.452 100 E N -0.418 119.792 120.200 0.016 0.000 2.077 100 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 100 E C 2.148 178.751 176.600 0.006 0.000 0.989 100 E CA 1.375 57.784 56.400 0.014 0.000 0.800 100 E CB -0.580 29.130 29.700 0.016 0.000 0.746 100 E HN 0.743 nan 8.360 nan 0.000 0.452 101 H N 0.795 119.817 119.070 -0.080 0.000 2.352 101 H HA -0.107 4.449 4.556 -0.000 0.000 0.299 101 H C 1.785 177.042 175.328 -0.118 0.000 1.097 101 H CA 1.378 57.364 56.048 -0.104 0.000 1.311 101 H CB 0.504 30.202 29.762 -0.108 0.000 1.377 101 H HN 0.064 nan 8.280 nan 0.000 0.504 102 Q N 0.281 119.966 119.800 -0.190 0.000 2.119 102 Q HA -0.077 4.262 4.340 -0.000 0.000 0.201 102 Q C 2.420 178.350 176.000 -0.117 0.000 0.972 102 Q CA 0.672 56.344 55.803 -0.218 0.000 0.847 102 Q CB -0.108 28.465 28.738 -0.276 0.000 0.903 102 Q HN 0.394 nan 8.270 nan 0.000 0.433 103 L N 0.925 122.112 121.223 -0.062 0.000 2.509 103 L HA 0.056 4.395 4.340 -0.000 0.000 0.222 103 L C 0.795 177.619 176.870 -0.076 0.000 1.123 103 L CA 0.343 55.171 54.840 -0.020 0.000 0.856 103 L CB -0.095 41.982 42.059 0.030 0.000 0.985 103 L HN 0.052 nan 8.230 nan 0.000 0.456 104 D N 1.088 121.404 120.400 -0.139 0.000 2.458 104 D HA -0.013 4.627 4.640 -0.000 0.000 0.243 104 D C -1.488 174.683 176.300 -0.214 0.000 1.146 104 D CA -1.030 52.869 54.000 -0.167 0.000 0.877 104 D CB 1.585 42.262 40.800 -0.206 0.000 1.176 104 D HN 0.049 nan 8.370 nan 0.000 0.461 105 P HA -0.061 nan 4.420 nan 0.000 0.237 105 P C 0.370 177.461 177.300 -0.349 0.000 1.178 105 P CA 0.778 63.772 63.100 -0.176 0.000 0.766 105 P CB 0.313 31.961 31.700 -0.087 0.000 0.876 106 Q N -0.695 118.767 119.800 -0.564 0.000 2.188 106 Q HA 0.097 4.436 4.340 -0.000 0.000 0.212 106 Q C 0.346 175.470 176.000 -1.461 0.000 0.846 106 Q CA -0.316 54.709 55.803 -1.298 0.000 0.989 106 Q CB -0.076 28.131 28.738 -0.886 0.000 1.114 106 Q HN 0.065 nan 8.270 nan 0.000 0.488 107 N N 0.402 118.624 118.700 -0.797 0.000 2.466 107 N HA -0.039 4.701 4.740 -0.000 0.000 0.263 107 N C -0.117 175.149 175.510 -0.405 0.000 1.178 107 N CA 0.068 52.754 53.050 -0.608 0.000 0.983 107 N CB 0.048 38.234 38.487 -0.502 0.000 1.331 107 N HN 0.291 nan 8.380 nan 0.000 0.500 108 W N 1.999 123.272 121.300 -0.045 0.000 2.392 108 W HA 0.053 4.713 4.660 -0.000 0.000 0.279 108 W C 2.175 178.676 176.519 -0.030 0.000 1.225 108 W CA 0.192 57.519 57.345 -0.029 0.000 1.233 108 W CB -0.045 29.405 29.460 -0.016 0.000 1.122 108 W HN 0.540 nan 8.180 nan 0.000 0.561 109 G N 0.292 109.167 108.800 0.125 0.000 2.598 109 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.215 109 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.215 109 G C 1.140 176.057 174.900 0.028 0.000 1.131 109 G CA 0.544 45.685 45.100 0.068 0.000 0.785 109 G HN 0.104 nan 8.290 nan 0.000 0.539 110 N N 0.087 118.789 118.700 0.004 0.000 2.313 110 N HA 0.131 4.871 4.740 -0.000 0.000 0.207 110 N C -0.227 175.301 175.510 0.031 0.000 1.141 110 N CA 0.089 53.144 53.050 0.009 0.000 0.830 110 N CB 0.708 39.182 38.487 -0.021 0.000 1.008 110 N HN 0.143 nan 8.380 nan 0.000 0.481 111 S N 1.194 116.927 115.700 0.056 0.000 2.647 111 S HA 0.475 4.945 4.470 -0.000 0.000 0.300 111 S C -2.664 171.968 174.600 0.053 0.000 1.129 111 S CA -1.296 56.941 58.200 0.063 0.000 1.029 111 S CB 1.102 64.361 63.200 0.098 0.000 1.007 111 S HN -0.050 nan 8.310 nan 0.000 0.484 112 P HA 0.180 nan 4.420 nan 0.000 0.272 112 P C -0.667 176.645 177.300 0.020 0.000 1.240 112 P CA -0.505 62.609 63.100 0.024 0.000 0.791 112 P CB 0.401 32.108 31.700 0.013 0.000 0.978 113 K N 1.141 121.556 120.400 0.024 0.000 2.489 113 K HA 0.062 4.381 4.320 -0.000 0.000 0.278 113 K C -0.078 176.531 176.600 0.016 0.000 1.000 113 K CA -0.432 55.874 56.287 0.032 0.000 1.012 113 K CB -0.009 32.514 32.500 0.037 0.000 0.903 113 K HN 0.176 nan 8.250 nan 0.000 0.485 114 L N 3.681 124.917 121.223 0.022 0.000 2.476 114 L HA 0.191 4.531 4.340 -0.000 0.000 0.264 114 L C 0.539 177.377 176.870 -0.053 0.000 1.224 114 L CA 0.563 55.366 54.840 -0.062 0.000 0.821 114 L CB 0.370 42.373 42.059 -0.093 0.000 1.101 114 L HN 0.607 nan 8.230 nan 0.000 0.488 115 R N 1.567 121.957 120.500 -0.184 0.000 2.476 115 R HA 0.478 4.818 4.340 -0.000 0.000 0.305 115 R C -1.403 174.760 176.300 -0.228 0.000 0.965 115 R CA -0.420 55.630 56.100 -0.084 0.000 0.867 115 R CB 1.173 31.464 30.300 -0.015 0.000 1.176 115 R HN 0.284 nan 8.270 nan 0.000 0.447 116 F N 0.393 120.370 119.950 0.045 0.000 2.469 116 F HA 0.480 5.006 4.527 -0.000 0.000 0.332 116 F C 0.402 176.223 175.800 0.035 0.000 1.103 116 F CA -0.428 57.604 58.000 0.054 0.000 0.979 116 F CB 2.407 41.413 39.000 0.010 0.000 1.137 116 F HN 0.184 nan 8.300 nan 0.000 0.463 117 T N 3.059 117.757 114.554 0.240 0.000 2.949 117 T HA 0.483 4.833 4.350 -0.000 0.000 0.300 117 T C -0.506 174.129 174.700 -0.109 0.000 0.988 117 T CA -0.846 61.250 62.100 -0.007 0.000 0.993 117 T CB 1.209 70.066 68.868 -0.017 0.000 0.984 117 T HN 0.435 nan 8.240 nan 0.000 0.442 118 R N 1.727 122.043 120.500 -0.307 0.000 2.589 118 R HA 0.677 5.017 4.340 -0.000 0.000 0.293 118 R C -1.246 174.738 176.300 -0.527 0.000 0.963 118 R CA -0.737 55.235 56.100 -0.213 0.000 0.905 118 R CB 1.263 31.534 30.300 -0.050 0.000 1.144 118 R HN 0.465 nan 8.270 nan 0.000 0.459 119 F N 3.589 123.570 119.950 0.053 0.000 2.445 119 F HA 0.420 4.947 4.527 -0.000 0.000 0.348 119 F C -0.237 175.593 175.800 0.050 0.000 1.125 119 F CA -0.936 57.087 58.000 0.038 0.000 0.983 119 F CB 1.082 40.098 39.000 0.025 0.000 1.198 119 F HN 0.095 nan 8.300 nan 0.000 0.436 120 I N 3.092 123.758 120.570 0.161 0.000 2.354 120 I HA 0.508 4.677 4.170 -0.000 0.000 0.292 120 I C 0.302 176.484 176.117 0.109 0.000 0.989 120 I CA -0.350 61.025 61.300 0.125 0.000 1.188 120 I CB 1.319 39.372 38.000 0.088 0.000 1.342 120 I HN 0.694 nan 8.210 nan 0.000 0.457 121 T N 1.531 116.144 114.554 0.098 0.000 2.804 121 T HA 0.474 4.824 4.350 -0.000 0.000 0.290 121 T C -0.034 174.694 174.700 0.047 0.000 1.099 121 T CA -0.694 61.449 62.100 0.072 0.000 1.011 121 T CB 1.414 70.330 68.868 0.079 0.000 1.291 121 T HN 0.458 nan 8.240 nan 0.000 0.523 122 N N -0.725 117.991 118.700 0.026 0.000 2.740 122 N HA -0.114 4.626 4.740 -0.000 0.000 0.248 122 N C -0.306 175.186 175.510 -0.030 0.000 1.062 122 N CA 0.746 53.796 53.050 -0.000 0.000 0.704 122 N CB -1.831 36.661 38.487 0.009 0.000 0.968 122 N HN 0.678 nan 8.380 nan 0.000 0.547 123 V N 0.360 120.260 119.914 -0.023 0.000 2.572 123 V HA 0.090 4.209 4.120 -0.000 0.000 0.291 123 V C 0.743 176.783 176.094 -0.089 0.000 1.039 123 V CA 0.394 62.667 62.300 -0.045 0.000 1.055 123 V CB 1.143 32.951 31.823 -0.025 0.000 0.969 123 V HN 0.219 nan 8.190 nan 0.000 0.482 124 Q N 2.749 122.439 119.800 -0.183 0.000 2.372 124 Q HA 0.814 5.154 4.340 -0.000 0.000 0.273 124 Q C -0.822 175.112 176.000 -0.110 0.000 1.078 124 Q CA -0.722 54.918 55.803 -0.271 0.000 0.806 124 Q CB 2.723 30.985 28.738 -0.795 0.000 1.332 124 Q HN 0.862 nan 8.270 nan 0.000 0.435 125 A N 0.987 123.892 122.820 0.141 0.000 2.422 125 A HA 0.930 5.249 4.320 -0.000 0.000 0.302 125 A C -1.603 176.208 177.584 0.378 0.000 1.041 125 A CA -0.414 51.797 52.037 0.290 0.000 0.708 125 A CB 1.747 20.799 19.000 0.086 0.000 1.257 125 A HN 0.692 nan 8.150 nan 0.000 0.414 126 A N 2.617 125.658 122.820 0.368 0.000 2.488 126 A HA 0.677 4.997 4.320 -0.000 0.000 0.298 126 A C -0.616 177.062 177.584 0.157 0.000 1.044 126 A CA -0.597 51.539 52.037 0.165 0.000 0.693 126 A CB 0.925 19.908 19.000 -0.029 0.000 1.272 126 A HN 0.761 nan 8.150 nan 0.000 0.402 127 M N 1.672 121.332 119.600 0.100 0.000 2.245 127 M HA 0.127 4.606 4.480 -0.000 0.000 0.344 127 M C 0.195 176.582 176.300 0.147 0.000 1.170 127 M CA -0.110 55.255 55.300 0.108 0.000 1.135 127 M CB -0.126 32.507 32.600 0.055 0.000 1.574 127 M HN 0.889 nan 8.290 nan 0.000 0.452 128 D N 1.106 121.633 120.400 0.212 0.000 2.443 128 D HA 0.062 4.701 4.640 -0.000 0.000 0.239 128 D C 0.987 177.336 176.300 0.081 0.000 1.136 128 D CA -0.011 54.120 54.000 0.218 0.000 0.879 128 D CB 1.072 41.995 40.800 0.206 0.000 1.195 128 D HN 0.354 nan 8.370 nan 0.000 0.443 129 V N 3.409 123.346 119.914 0.039 0.000 2.358 129 V HA -0.161 3.958 4.120 -0.000 0.000 0.246 129 V C 1.603 177.707 176.094 0.016 0.000 1.047 129 V CA 1.534 63.840 62.300 0.010 0.000 1.035 129 V CB -0.428 31.386 31.823 -0.015 0.000 0.658 129 V HN 0.602 nan 8.190 nan 0.000 0.452 130 N N -0.775 117.940 118.700 0.024 0.000 2.415 130 N HA 0.018 4.758 4.740 -0.000 0.000 0.174 130 N C 0.471 175.994 175.510 0.020 0.000 1.048 130 N CA 0.431 53.492 53.050 0.018 0.000 0.895 130 N CB 0.194 38.690 38.487 0.015 0.000 1.036 130 N HN 0.392 nan 8.380 nan 0.000 0.449 131 D N 0.575 120.993 120.400 0.031 0.000 2.461 131 D HA 0.217 4.856 4.640 -0.000 0.000 0.240 131 D C 0.275 176.589 176.300 0.022 0.000 1.094 131 D CA -0.351 53.661 54.000 0.021 0.000 0.868 131 D CB 1.108 41.918 40.800 0.016 0.000 1.062 131 D HN -0.293 nan 8.370 nan 0.000 0.530 132 K N 1.423 121.833 120.400 0.016 0.000 2.442 132 K HA -0.011 4.309 4.320 -0.000 0.000 0.198 132 K C 1.005 177.614 176.600 0.014 0.000 1.042 132 K CA 0.850 57.146 56.287 0.016 0.000 0.958 132 K CB 0.259 32.765 32.500 0.010 0.000 0.766 132 K HN 0.475 nan 8.250 nan 0.000 0.474 133 E N -0.467 119.739 120.200 0.009 0.000 2.481 133 E HA 0.045 4.395 4.350 -0.000 0.000 0.198 133 E C -0.692 175.912 176.600 0.007 0.000 1.027 133 E CA -0.206 56.198 56.400 0.007 0.000 0.900 133 E CB 0.410 30.110 29.700 0.001 0.000 0.993 133 E HN -0.004 nan 8.360 nan 0.000 0.482 134 L N 2.041 123.264 121.223 -0.000 0.000 2.257 134 L HA 0.302 4.642 4.340 -0.000 0.000 0.290 134 L C -1.035 175.815 176.870 -0.034 0.000 1.044 134 L CA -0.753 54.066 54.840 -0.034 0.000 0.810 134 L CB 0.941 42.957 42.059 -0.072 0.000 1.193 134 L HN -0.054 nan 8.230 nan 0.000 0.425 135 L N 5.622 126.842 121.223 -0.004 0.000 2.272 135 L HA 0.421 4.761 4.340 -0.000 0.000 0.289 135 L C -0.554 176.342 176.870 0.043 0.000 1.032 135 L CA -0.001 54.871 54.840 0.053 0.000 0.810 135 L CB 0.543 42.650 42.059 0.081 0.000 1.205 135 L HN 0.520 nan 8.230 nan 0.000 0.422 136 H N 6.779 125.945 119.070 0.160 0.000 2.620 136 H HA 0.410 4.965 4.556 -0.000 0.000 0.313 136 H C -0.621 174.908 175.328 0.335 0.000 1.075 136 H CA 0.016 56.201 56.048 0.228 0.000 1.397 136 H CB 1.155 30.985 29.762 0.113 0.000 1.446 136 H HN 0.545 nan 8.280 nan 0.000 0.493 137 I N 3.284 124.124 120.570 0.450 0.000 2.498 137 I HA 0.305 4.475 4.170 -0.000 0.000 0.290 137 I C 0.107 176.417 176.117 0.321 0.000 1.032 137 I CA -0.587 60.906 61.300 0.322 0.000 1.073 137 I CB 2.446 40.518 38.000 0.120 0.000 1.251 137 I HN 0.310 nan 8.210 nan 0.000 0.426 138 R N 4.289 124.874 120.500 0.141 0.000 2.562 138 R HA 0.766 5.106 4.340 -0.000 0.000 0.298 138 R C -1.030 175.272 176.300 0.004 0.000 0.961 138 R CA -0.245 55.894 56.100 0.065 0.000 0.881 138 R CB 1.832 32.058 30.300 -0.124 0.000 1.159 138 R HN 0.858 nan 8.270 nan 0.000 0.450 139 S N 2.398 118.140 115.700 0.070 0.000 2.565 139 S HA 0.490 4.960 4.470 -0.000 0.000 0.269 139 S C -1.487 173.168 174.600 0.091 0.000 1.153 139 S CA -1.212 57.025 58.200 0.063 0.000 0.835 139 S CB 1.655 64.905 63.200 0.084 0.000 1.122 139 S HN 0.597 nan 8.310 nan 0.000 0.462 140 N N 0.115 118.867 118.700 0.087 0.000 2.417 140 N HA 0.703 5.443 4.740 -0.000 0.000 0.300 140 N C -1.410 174.180 175.510 0.132 0.000 1.102 140 N CA -0.607 52.508 53.050 0.108 0.000 0.886 140 N CB 1.867 40.412 38.487 0.097 0.000 1.203 140 N HN 0.648 nan 8.380 nan 0.000 0.496 141 V N 2.147 122.154 119.914 0.154 0.000 2.656 141 V HA 0.559 4.678 4.120 -0.000 0.000 0.307 141 V C -0.978 175.221 176.094 0.175 0.000 1.051 141 V CA -0.753 61.651 62.300 0.173 0.000 0.893 141 V CB 1.346 33.272 31.823 0.171 0.000 0.999 141 V HN 0.535 nan 8.190 nan 0.000 0.426 142 I N 7.180 127.863 120.570 0.188 0.000 2.339 142 I HA 0.459 4.628 4.170 -0.000 0.000 0.290 142 I C -0.577 175.704 176.117 0.272 0.000 0.994 142 I CA -0.428 60.926 61.300 0.091 0.000 1.191 142 I CB 1.645 39.635 38.000 -0.016 0.000 1.343 142 I HN 0.459 nan 8.210 nan 0.000 0.458 143 L N 6.925 128.287 121.223 0.232 0.000 2.319 143 L HA 0.444 4.784 4.340 -0.000 0.000 0.281 143 L C -0.687 176.430 176.870 0.412 0.000 1.005 143 L CA -0.473 54.569 54.840 0.337 0.000 0.828 143 L CB 1.083 43.315 42.059 0.287 0.000 1.227 143 L HN 0.608 nan 8.230 nan 0.000 0.415 144 H N 6.203 125.450 119.070 0.294 0.000 2.504 144 H HA 0.379 4.934 4.556 -0.000 0.000 0.322 144 H C -1.356 174.055 175.328 0.138 0.000 1.055 144 H CA -0.675 55.501 56.048 0.214 0.000 1.231 144 H CB 1.296 31.204 29.762 0.243 0.000 1.417 144 H HN 0.664 nan 8.280 nan 0.000 0.472 145 R N 3.938 124.305 120.500 -0.221 0.000 2.393 145 R HA 0.610 4.950 4.340 -0.000 0.000 0.315 145 R C -1.711 174.308 176.300 -0.469 0.000 0.952 145 R CA -0.717 55.147 56.100 -0.394 0.000 0.842 145 R CB 1.061 31.213 30.300 -0.247 0.000 1.163 145 R HN 0.637 nan 8.270 nan 0.000 0.450 146 A N 5.030 127.609 122.820 -0.402 0.000 2.355 146 A HA 0.730 5.050 4.320 -0.000 0.000 0.317 146 A C -1.014 176.453 177.584 -0.195 0.000 1.094 146 A CA -0.880 51.005 52.037 -0.254 0.000 0.764 146 A CB 1.092 20.038 19.000 -0.090 0.000 1.230 146 A HN 0.952 nan 8.150 nan 0.000 0.448 147 R N 1.523 121.936 120.500 -0.145 0.000 2.663 147 R HA 0.652 4.992 4.340 -0.000 0.000 0.267 147 R C -0.660 175.592 176.300 -0.080 0.000 1.038 147 R CA -0.937 55.096 56.100 -0.112 0.000 0.886 147 R CB 0.766 30.988 30.300 -0.130 0.000 1.249 147 R HN 0.566 nan 8.270 nan 0.000 0.463 148 R N 0.333 120.800 120.500 -0.055 0.000 3.651 148 R HA -0.229 4.110 4.340 -0.000 0.000 0.292 148 R C 0.795 177.076 176.300 -0.032 0.000 1.161 148 R CA 1.331 57.406 56.100 -0.041 0.000 0.787 148 R CB -2.120 28.148 30.300 -0.053 0.000 1.249 148 R HN 1.363 nan 8.270 nan 0.000 0.476 149 G N 0.522 109.307 108.800 -0.026 0.000 3.329 149 G HA2 -0.471 3.489 3.960 -0.000 0.000 0.220 149 G HA3 -0.471 3.489 3.960 -0.000 0.000 0.220 149 G C 0.387 175.280 174.900 -0.012 0.000 1.358 149 G CA 0.738 45.829 45.100 -0.014 0.000 0.856 149 G HN 0.604 nan 8.290 nan 0.000 0.551 150 N N 0.403 119.093 118.700 -0.018 0.000 2.184 150 N HA 0.238 4.978 4.740 -0.000 0.000 0.234 150 N C 0.213 175.713 175.510 -0.016 0.000 1.282 150 N CA 0.603 53.648 53.050 -0.009 0.000 0.877 150 N CB 0.242 38.729 38.487 -0.000 0.000 1.184 150 N HN 0.693 nan 8.380 nan 0.000 0.510 151 Q N 1.053 120.826 119.800 -0.045 0.000 2.296 151 Q HA 0.512 4.852 4.340 -0.000 0.000 0.257 151 Q C -1.394 174.555 176.000 -0.085 0.000 0.942 151 Q CA -0.476 55.288 55.803 -0.066 0.000 0.939 151 Q CB 1.080 29.732 28.738 -0.143 0.000 1.198 151 Q HN 0.049 nan 8.270 nan 0.000 0.429 152 V N 4.534 124.410 119.914 -0.064 0.000 2.569 152 V HA 0.379 4.499 4.120 -0.000 0.000 0.301 152 V C -1.095 174.931 176.094 -0.113 0.000 1.044 152 V CA -0.875 61.345 62.300 -0.133 0.000 0.874 152 V CB 2.073 33.857 31.823 -0.064 0.000 1.002 152 V HN 0.803 nan 8.190 nan 0.000 0.424 153 D N 3.268 123.559 120.400 -0.182 0.000 2.649 153 D HA 0.609 5.249 4.640 -0.000 0.000 0.249 153 D C -0.963 175.184 176.300 -0.255 0.000 1.112 153 D CA -0.199 53.678 54.000 -0.205 0.000 0.850 153 D CB 2.883 43.603 40.800 -0.133 0.000 1.399 153 D HN 0.284 nan 8.370 nan 0.000 0.503 154 V N 2.603 122.332 119.914 -0.310 0.000 2.487 154 V HA 0.478 4.598 4.120 -0.000 0.000 0.298 154 V C -0.611 175.281 176.094 -0.335 0.000 1.028 154 V CA -0.767 61.417 62.300 -0.194 0.000 0.860 154 V CB 1.038 32.818 31.823 -0.073 0.000 0.991 154 V HN 0.326 nan 8.190 nan 0.000 0.427 155 F N 3.673 123.596 119.950 -0.044 0.000 2.492 155 F HA 0.750 5.276 4.527 -0.000 0.000 0.327 155 F C -0.527 175.228 175.800 -0.075 0.000 1.079 155 F CA -0.768 57.323 58.000 0.152 0.000 0.967 155 F CB 1.699 40.835 39.000 0.227 0.000 1.169 155 F HN 0.348 nan 8.300 nan 0.000 0.472 156 Y N 1.170 121.683 120.300 0.355 0.000 2.386 156 Y HA 0.741 5.290 4.550 -0.000 0.000 0.334 156 Y C -0.235 175.673 175.900 0.013 0.000 1.002 156 Y CA -1.124 57.061 58.100 0.142 0.000 1.068 156 Y CB 1.979 40.457 38.460 0.030 0.000 1.203 156 Y HN 0.777 nan 8.280 nan 0.000 0.443 157 A N 1.515 124.450 122.820 0.192 0.000 2.605 157 A HA 0.900 5.220 4.320 -0.000 0.000 0.294 157 A C -1.712 175.932 177.584 0.100 0.000 1.062 157 A CA -0.511 51.582 52.037 0.093 0.000 0.682 157 A CB 0.836 19.951 19.000 0.192 0.000 1.278 157 A HN 0.963 nan 8.150 nan 0.000 0.410 158 A N 1.101 123.960 122.820 0.065 0.000 2.305 158 A HA 0.786 5.105 4.320 -0.000 0.000 0.322 158 A C -0.074 177.563 177.584 0.088 0.000 1.187 158 A CA -0.590 51.497 52.037 0.084 0.000 0.825 158 A CB 0.579 19.629 19.000 0.082 0.000 1.164 158 A HN 0.750 nan 8.150 nan 0.000 0.498 159 R N 2.058 122.630 120.500 0.121 0.000 2.437 159 R HA 0.418 4.758 4.340 -0.000 0.000 0.310 159 R C -1.176 175.249 176.300 0.208 0.000 0.955 159 R CA -0.401 55.782 56.100 0.139 0.000 0.851 159 R CB 2.030 32.422 30.300 0.154 0.000 1.161 159 R HN 0.749 nan 8.270 nan 0.000 0.446 160 E N 2.683 123.044 120.200 0.267 0.000 2.055 160 E HA 0.157 4.507 4.350 -0.000 0.000 0.274 160 E C -0.957 175.842 176.600 0.333 0.000 0.949 160 E CA -0.491 56.121 56.400 0.354 0.000 0.775 160 E CB 1.134 31.114 29.700 0.468 0.000 1.097 160 E HN 0.341 nan 8.360 nan 0.000 0.404 161 D N 2.368 122.977 120.400 0.349 0.000 2.269 161 D HA 0.349 4.988 4.640 -0.000 0.000 0.244 161 D C -0.429 176.057 176.300 0.310 0.000 0.992 161 D CA -0.536 53.659 54.000 0.324 0.000 0.894 161 D CB 1.493 42.618 40.800 0.542 0.000 1.248 161 D HN 0.102 nan 8.370 nan 0.000 0.468 162 K N 0.790 121.280 120.400 0.150 0.000 2.345 162 K HA 0.487 4.807 4.320 -0.000 0.000 0.255 162 K C -1.132 175.491 176.600 0.038 0.000 0.934 162 K CA -0.762 55.563 56.287 0.062 0.000 0.801 162 K CB 1.880 34.330 32.500 -0.083 0.000 1.137 162 K HN 0.282 nan 8.250 nan 0.000 0.424 163 W N 1.964 123.230 121.300 -0.056 0.000 2.736 163 W HA 0.512 5.172 4.660 -0.000 0.000 0.335 163 W C -0.315 176.166 176.519 -0.063 0.000 1.059 163 W CA -0.566 56.753 57.345 -0.044 0.000 1.226 163 W CB 1.719 31.166 29.460 -0.021 0.000 1.416 163 W HN 0.338 nan 8.180 nan 0.000 0.505 164 K N 1.797 122.281 120.400 0.139 0.000 2.502 164 K HA 0.510 4.830 4.320 -0.000 0.000 0.257 164 K C -0.407 176.220 176.600 0.045 0.000 0.938 164 K CA -0.926 55.396 56.287 0.058 0.000 0.819 164 K CB 1.573 34.070 32.500 -0.004 0.000 1.333 164 K HN 0.475 nan 8.250 nan 0.000 0.434 165 R N 1.443 121.958 120.500 0.026 0.000 2.442 165 R HA 0.174 4.513 4.340 -0.000 0.000 0.291 165 R C 0.236 176.525 176.300 -0.019 0.000 1.069 165 R CA 0.301 56.405 56.100 0.007 0.000 1.022 165 R CB 1.075 31.377 30.300 0.003 0.000 0.976 165 R HN 0.828 nan 8.270 nan 0.000 0.443 166 G N 1.732 110.512 108.800 -0.034 0.000 3.286 166 G HA2 0.115 4.075 3.960 -0.000 0.000 0.166 166 G HA3 0.115 4.075 3.960 -0.000 0.000 0.166 166 G C -0.824 174.046 174.900 -0.050 0.000 1.155 166 G CA -0.412 44.656 45.100 -0.055 0.000 0.871 166 G HN 0.405 nan 8.290 nan 0.000 0.637 167 E N 0.152 120.315 120.200 -0.062 0.000 2.415 167 E HA 0.412 4.762 4.350 -0.000 0.000 0.263 167 E C 1.031 177.613 176.600 -0.030 0.000 0.995 167 E CA 1.359 57.730 56.400 -0.048 0.000 0.915 167 E CB 0.566 30.232 29.700 -0.057 0.000 0.951 167 E HN 1.197 nan 8.360 nan 0.000 0.449 168 G N 2.716 111.505 108.800 -0.019 0.000 2.155 168 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.257 168 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.257 168 G C 0.967 175.865 174.900 -0.004 0.000 0.983 168 G CA 0.484 45.581 45.100 -0.006 0.000 0.676 168 G HN 1.395 nan 8.290 nan 0.000 0.528 169 G N -2.357 106.437 108.800 -0.011 0.000 2.155 169 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.257 169 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.257 169 G C 0.498 175.393 174.900 -0.008 0.000 0.983 169 G CA 0.693 45.788 45.100 -0.008 0.000 0.676 169 G HN 1.683 nan 8.290 nan 0.000 0.528 170 V N 1.887 121.789 119.914 -0.019 0.000 2.508 170 V HA 0.263 4.383 4.120 -0.000 0.000 0.281 170 V C 1.308 177.384 176.094 -0.029 0.000 1.041 170 V CA -0.366 61.910 62.300 -0.041 0.000 1.016 170 V CB 0.937 32.702 31.823 -0.097 0.000 0.984 170 V HN 0.387 nan 8.190 nan 0.000 0.478 171 R N 4.904 125.411 120.500 0.010 0.000 2.401 171 R HA 0.378 4.717 4.340 -0.000 0.000 0.299 171 R C -0.382 176.057 176.300 0.232 0.000 1.064 171 R CA -0.133 56.036 56.100 0.115 0.000 1.000 171 R CB 0.567 30.949 30.300 0.136 0.000 0.973 171 R HN 0.635 nan 8.270 nan 0.000 0.438 172 K N 2.049 122.555 120.400 0.177 0.000 2.395 172 K HA 0.288 4.608 4.320 -0.000 0.000 0.247 172 K C -0.768 175.630 176.600 -0.337 0.000 0.973 172 K CA -1.248 55.023 56.287 -0.027 0.000 0.828 172 K CB 1.940 34.346 32.500 -0.157 0.000 1.272 172 K HN 0.162 nan 8.250 nan 0.000 0.439 173 L N 2.858 123.491 121.223 -0.984 0.000 2.477 173 L HA 0.001 4.341 4.340 -0.000 0.000 0.272 173 L C 0.605 177.144 176.870 -0.551 0.000 1.157 173 L CA 0.431 54.529 54.840 -1.237 0.000 0.889 173 L CB 0.879 42.177 42.059 -1.268 0.000 1.158 173 L HN 0.625 nan 8.230 nan 0.000 0.473 174 V N 1.453 121.132 119.914 -0.391 0.000 3.635 174 V HA 0.354 4.474 4.120 -0.000 0.000 0.266 174 V C 0.344 176.362 176.094 -0.128 0.000 1.316 174 V CA 0.123 62.304 62.300 -0.198 0.000 1.060 174 V CB -0.290 31.456 31.823 -0.129 0.000 0.820 174 V HN 0.850 nan 8.190 nan 0.000 0.447 175 Q N 0.830 120.548 119.800 -0.137 0.000 2.295 175 Q HA 0.528 4.868 4.340 -0.000 0.000 0.268 175 Q C -1.304 174.684 176.000 -0.020 0.000 1.010 175 Q CA -0.596 55.184 55.803 -0.037 0.000 0.856 175 Q CB 2.745 31.491 28.738 0.014 0.000 1.349 175 Q HN 0.559 nan 8.270 nan 0.000 0.412 176 R N 3.494 123.997 120.500 0.004 0.000 2.513 176 R HA 0.558 4.898 4.340 -0.000 0.000 0.301 176 R C -2.053 174.268 176.300 0.034 0.000 0.968 176 R CA -0.362 55.740 56.100 0.003 0.000 0.872 176 R CB 1.163 31.399 30.300 -0.107 0.000 1.177 176 R HN 0.527 nan 8.270 nan 0.000 0.444 177 F N 5.217 125.151 119.950 -0.026 0.000 2.493 177 F HA 0.557 5.084 4.527 -0.000 0.000 0.329 177 F C -1.622 174.193 175.800 0.026 0.000 1.126 177 F CA -0.648 57.349 58.000 -0.006 0.000 0.937 177 F CB 1.689 40.718 39.000 0.048 0.000 1.146 177 F HN 0.187 nan 8.300 nan 0.000 0.442 178 V N 5.178 124.660 119.914 -0.721 0.000 2.577 178 V HA 0.281 4.401 4.120 -0.000 0.000 0.303 178 V C -1.180 174.471 176.094 -0.740 0.000 1.042 178 V CA -0.792 61.190 62.300 -0.530 0.000 0.872 178 V CB 1.770 33.492 31.823 -0.169 0.000 0.998 178 V HN 0.660 nan 8.190 nan 0.000 0.423 179 D N 3.336 123.404 120.400 -0.553 0.000 2.443 179 D HA 0.162 4.802 4.640 -0.000 0.000 0.221 179 D C -0.647 175.622 176.300 -0.052 0.000 1.097 179 D CA -0.355 53.488 54.000 -0.261 0.000 0.865 179 D CB 0.543 41.278 40.800 -0.107 0.000 1.034 179 D HN 0.451 nan 8.370 nan 0.000 0.511 180 Y N 5.237 125.501 120.300 -0.060 0.000 2.544 180 Y HA 0.141 4.691 4.550 -0.000 0.000 0.330 180 Y C -1.145 174.780 175.900 0.043 0.000 1.136 180 Y CA -1.365 56.748 58.100 0.021 0.000 1.417 180 Y CB 1.113 39.611 38.460 0.063 0.000 1.229 180 Y HN 0.366 nan 8.280 nan 0.000 0.532 181 P HA -0.082 nan 4.420 nan 0.000 0.225 181 P C -0.779 176.453 177.300 -0.112 0.000 1.156 181 P CA 1.004 63.962 63.100 -0.238 0.000 0.787 181 P CB 0.393 31.935 31.700 -0.263 0.000 0.802 182 E N 0.113 120.281 120.200 -0.054 0.000 2.146 182 E HA 0.187 4.537 4.350 -0.000 0.000 0.282 182 E C 0.881 177.606 176.600 0.207 0.000 0.989 182 E CA -0.469 56.000 56.400 0.116 0.000 0.799 182 E CB 1.490 31.313 29.700 0.204 0.000 1.088 182 E HN -0.180 nan 8.360 nan 0.000 0.397 183 R N 3.504 124.073 120.500 0.115 0.000 2.062 183 R HA 0.043 4.383 4.340 -0.000 0.000 0.229 183 R C 0.373 176.730 176.300 0.094 0.000 1.128 183 R CA 1.236 57.398 56.100 0.103 0.000 0.960 183 R CB 0.155 30.492 30.300 0.062 0.000 0.855 183 R HN 0.518 nan 8.270 nan 0.000 0.432 184 I N 2.670 123.283 120.570 0.073 0.000 2.307 184 I HA 0.196 4.366 4.170 -0.000 0.000 0.289 184 I C -0.425 175.728 176.117 0.061 0.000 1.021 184 I CA -0.664 60.667 61.300 0.051 0.000 1.224 184 I CB 1.390 39.404 38.000 0.024 0.000 1.376 184 I HN 0.036 nan 8.210 nan 0.000 0.470 185 L N 6.911 128.169 121.223 0.059 0.000 2.416 185 L HA 0.142 4.482 4.340 -0.000 0.000 0.272 185 L C 0.734 177.604 176.870 -0.000 0.000 1.161 185 L CA -0.107 54.769 54.840 0.059 0.000 0.845 185 L CB 0.251 42.337 42.059 0.045 0.000 1.119 185 L HN 0.623 nan 8.230 nan 0.000 0.464 186 Q N 2.207 121.993 119.800 -0.023 0.000 2.211 186 Q HA 0.136 4.476 4.340 -0.000 0.000 0.301 186 Q C 0.474 176.385 176.000 -0.148 0.000 0.884 186 Q CA 0.002 55.751 55.803 -0.089 0.000 1.115 186 Q CB 0.667 29.366 28.738 -0.065 0.000 1.217 186 Q HN 0.817 nan 8.270 nan 0.000 0.451 187 T N -4.025 110.453 114.554 -0.125 0.000 3.231 187 T HA 0.178 4.528 4.350 -0.000 0.000 0.292 187 T C 0.634 175.421 174.700 0.145 0.000 1.001 187 T CA -0.269 61.777 62.100 -0.091 0.000 0.920 187 T CB -0.032 68.631 68.868 -0.343 0.000 1.140 187 T HN 0.388 nan 8.240 nan 0.000 0.525 188 H N 1.031 120.105 119.070 0.007 0.000 4.923 188 H HA -0.235 4.321 4.556 -0.000 0.000 0.073 188 H C 0.228 175.579 175.328 0.038 0.000 0.574 188 H CA 2.284 58.346 56.048 0.023 0.000 1.046 188 H CB -1.628 28.147 29.762 0.022 0.000 0.465 188 H HN 0.740 nan 8.280 nan 0.000 0.757 189 N N -0.011 118.811 118.700 0.203 0.000 3.116 189 N HA 0.373 5.113 4.740 -0.000 0.000 0.244 189 N C -0.850 174.773 175.510 0.188 0.000 1.485 189 N CA -0.618 52.507 53.050 0.124 0.000 0.884 189 N CB 0.782 39.316 38.487 0.079 0.000 1.415 189 N HN 0.141 nan 8.380 nan 0.000 0.524 190 L N 0.076 121.333 121.223 0.058 0.000 3.094 190 L HA 0.389 4.729 4.340 -0.000 0.000 0.254 190 L C 0.088 176.897 176.870 -0.102 0.000 1.298 190 L CA -0.277 54.556 54.840 -0.011 0.000 1.050 190 L CB -0.025 41.974 42.059 -0.099 0.000 1.420 190 L HN 0.580 nan 8.230 nan 0.000 0.548 191 M N 1.967 121.520 119.600 -0.079 0.000 3.700 191 M HA 0.153 4.633 4.480 -0.000 0.000 0.190 191 M C -0.295 175.901 176.300 -0.173 0.000 1.422 191 M CA 0.171 55.407 55.300 -0.107 0.000 1.646 191 M CB -0.677 31.886 32.600 -0.061 0.000 1.154 191 M HN 0.078 nan 8.290 nan 0.000 0.506 192 V N -2.390 117.375 119.914 -0.247 0.000 2.876 192 V HA 0.608 4.728 4.120 -0.000 0.000 0.312 192 V C -0.826 175.052 176.094 -0.360 0.000 1.085 192 V CA -1.060 61.040 62.300 -0.334 0.000 0.945 192 V CB 2.074 33.664 31.823 -0.388 0.000 1.017 192 V HN 0.160 nan 8.190 nan 0.000 0.428 193 F N 3.969 123.734 119.950 -0.307 0.000 2.405 193 F HA 0.581 5.108 4.527 -0.000 0.000 0.358 193 F C 0.556 176.252 175.800 -0.173 0.000 1.151 193 F CA -0.723 57.067 58.000 -0.351 0.000 1.161 193 F CB 0.242 38.831 39.000 -0.685 0.000 1.245 193 F HN 0.419 nan 8.300 nan 0.000 0.545 194 L N 0.000 121.306 121.223 0.139 0.000 2.949 194 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 194 L CA 0.000 54.917 54.840 0.129 0.000 0.813 194 L CB 0.000 42.123 42.059 0.106 0.000 0.961 194 L HN 0.000 nan 8.230 nan 0.000 0.502