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 1ux0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNRQELITEA LKARDMAYAP YSKFQVGAAL LTKDGKVYRG CNIENAAYSM DATA SEQUENCE CNCAEQTALF KAVSEGDTEF QMLAVAADTP GPVSPCGACR QVISELCTKD DATA SEQUENCE VIVVLTNLQG QIKEMTVEEL LPGAFSSEDL 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 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 N N 1.354 120.058 118.700 0.007 0.000 2.327 2 N HA 0.380 5.120 4.740 -0.000 0.000 0.257 2 N C 0.872 176.387 175.510 0.007 0.000 1.281 2 N CA 0.095 53.149 53.050 0.007 0.000 0.942 2 N CB 0.315 38.805 38.487 0.005 0.000 1.199 2 N HN 0.645 nan 8.380 nan 0.000 0.532 3 R N -1.668 118.836 120.500 0.006 0.000 2.115 3 R HA -0.122 4.218 4.340 -0.000 0.000 0.230 3 R C 1.623 177.923 176.300 0.001 0.000 1.111 3 R CA 0.858 56.961 56.100 0.005 0.000 0.976 3 R CB -0.414 29.889 30.300 0.005 0.000 0.870 3 R HN 0.668 nan 8.270 nan 0.000 0.445 4 Q N 1.474 121.274 119.800 0.000 0.000 2.119 4 Q HA -0.167 4.172 4.340 -0.000 0.000 0.201 4 Q C 1.441 177.439 176.000 -0.004 0.000 0.972 4 Q CA 1.925 57.726 55.803 -0.002 0.000 0.847 4 Q CB 0.064 28.801 28.738 -0.002 0.000 0.903 4 Q HN 0.643 nan 8.270 nan 0.000 0.433 5 E N 0.091 120.290 120.200 -0.003 0.000 2.107 5 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 5 E C 2.008 178.605 176.600 -0.005 0.000 0.982 5 E CA 0.707 57.105 56.400 -0.004 0.000 0.809 5 E CB -0.037 29.662 29.700 -0.003 0.000 0.756 5 E HN 0.155 nan 8.360 nan 0.000 0.459 6 L N 1.056 122.278 121.223 -0.002 0.000 2.201 6 L HA -0.094 4.246 4.340 -0.000 0.000 0.212 6 L C 1.925 178.790 176.870 -0.008 0.000 1.105 6 L CA 1.268 56.107 54.840 -0.002 0.000 0.775 6 L CB -0.073 41.988 42.059 0.003 0.000 0.913 6 L HN 0.118 nan 8.230 nan 0.000 0.440 7 I N -0.849 119.716 120.570 -0.009 0.000 2.252 7 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 7 I C 2.356 178.463 176.117 -0.016 0.000 1.102 7 I CA 1.604 62.896 61.300 -0.013 0.000 1.385 7 I CB -0.623 37.370 38.000 -0.011 0.000 1.064 7 I HN 0.446 nan 8.210 nan 0.000 0.414 8 T N -1.954 112.592 114.554 -0.014 0.000 2.833 8 T HA -0.145 4.205 4.350 -0.000 0.000 0.269 8 T C 1.732 176.422 174.700 -0.018 0.000 1.054 8 T CA 0.901 62.991 62.100 -0.016 0.000 1.135 8 T CB -0.249 68.611 68.868 -0.013 0.000 0.869 8 T HN 0.224 nan 8.240 nan 0.000 0.466 9 E N 1.760 121.950 120.200 -0.017 0.000 2.051 9 E HA -0.013 4.337 4.350 -0.000 0.000 0.192 9 E C 2.660 179.247 176.600 -0.021 0.000 0.991 9 E CA 1.411 57.800 56.400 -0.018 0.000 0.799 9 E CB -0.732 28.959 29.700 -0.015 0.000 0.748 9 E HN 0.697 nan 8.360 nan 0.000 0.449 10 A N 1.114 123.920 122.820 -0.023 0.000 1.933 10 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 10 A C 2.385 179.946 177.584 -0.038 0.000 1.175 10 A CA 0.951 52.970 52.037 -0.031 0.000 0.628 10 A CB -0.652 18.328 19.000 -0.032 0.000 0.814 10 A HN 0.174 nan 8.150 nan 0.000 0.444 11 L N -0.834 120.368 121.223 -0.034 0.000 2.083 11 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 11 L C 2.535 179.383 176.870 -0.037 0.000 1.083 11 L CA 1.628 56.444 54.840 -0.039 0.000 0.752 11 L CB -0.375 41.665 42.059 -0.032 0.000 0.899 11 L HN 0.380 nan 8.230 nan 0.000 0.433 12 K N -0.088 120.295 120.400 -0.030 0.000 2.076 12 K HA -0.023 4.297 4.320 -0.000 0.000 0.204 12 K C 2.268 178.853 176.600 -0.026 0.000 1.051 12 K CA 1.063 57.335 56.287 -0.026 0.000 0.949 12 K CB -0.193 32.294 32.500 -0.021 0.000 0.726 12 K HN 0.217 nan 8.250 nan 0.000 0.443 13 A N 1.983 124.787 122.820 -0.026 0.000 1.940 13 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 13 A C 2.113 179.678 177.584 -0.031 0.000 1.176 13 A CA 1.529 53.553 52.037 -0.023 0.000 0.631 13 A CB -0.528 18.459 19.000 -0.021 0.000 0.814 13 A HN 0.252 nan 8.150 nan 0.000 0.446 14 R N -0.166 120.305 120.500 -0.047 0.000 2.127 14 R HA -0.176 4.164 4.340 -0.000 0.000 0.238 14 R C 0.864 177.129 176.300 -0.058 0.000 1.134 14 R CA 1.799 57.858 56.100 -0.069 0.000 0.975 14 R CB -0.345 29.899 30.300 -0.093 0.000 0.865 14 R HN 0.430 nan 8.270 nan 0.000 0.447 15 D N -0.035 120.341 120.400 -0.041 0.000 2.350 15 D HA -0.116 4.524 4.640 -0.000 0.000 0.216 15 D C 1.326 177.618 176.300 -0.013 0.000 0.968 15 D CA 0.765 54.747 54.000 -0.030 0.000 0.894 15 D CB 0.136 40.921 40.800 -0.025 0.000 0.909 15 D HN 0.302 nan 8.370 nan 0.000 0.520 16 M N 0.249 119.845 119.600 -0.007 0.000 2.556 16 M HA 0.184 4.664 4.480 -0.000 0.000 0.245 16 M C 0.833 177.154 176.300 0.035 0.000 1.128 16 M CA -0.229 55.078 55.300 0.013 0.000 1.069 16 M CB -0.715 31.892 32.600 0.012 0.000 1.469 16 M HN -0.207 nan 8.290 nan 0.000 0.494 17 A N 0.808 123.638 122.820 0.017 0.000 2.565 17 A HA 0.047 4.366 4.320 -0.000 0.000 0.237 17 A C -0.629 177.011 177.584 0.093 0.000 1.053 17 A CA 0.211 52.269 52.037 0.034 0.000 0.755 17 A CB -0.362 18.620 19.000 -0.030 0.000 0.980 17 A HN 0.438 nan 8.150 nan 0.000 0.506 18 Y N 2.262 122.559 120.300 -0.005 0.000 2.721 18 Y HA 0.497 5.047 4.550 -0.000 0.000 0.328 18 Y C 0.253 176.164 175.900 0.018 0.000 1.003 18 Y CA -0.766 57.336 58.100 0.004 0.000 1.275 18 Y CB 0.474 38.949 38.460 0.025 0.000 1.097 18 Y HN 0.741 nan 8.280 nan 0.000 0.514 19 A N 8.342 130.971 122.820 -0.319 0.000 3.355 19 A HA 0.385 4.705 4.320 -0.000 0.000 0.290 19 A C -2.294 175.087 177.584 -0.338 0.000 0.973 19 A CA -0.970 50.895 52.037 -0.287 0.000 0.933 19 A CB 0.215 19.152 19.000 -0.105 0.000 1.138 19 A HN 0.541 nan 8.150 nan 0.000 0.490 20 P HA -0.115 nan 4.420 nan 0.000 0.229 20 P C 0.600 177.569 177.300 -0.552 0.000 1.160 20 P CA 1.152 63.910 63.100 -0.571 0.000 0.777 20 P CB 0.037 31.300 31.700 -0.729 0.000 0.814 21 Y N 1.166 121.359 120.300 -0.177 0.000 2.262 21 Y HA -0.054 4.496 4.550 -0.000 0.000 0.295 21 Y C 2.961 178.797 175.900 -0.107 0.000 1.121 21 Y CA 1.578 59.614 58.100 -0.106 0.000 1.144 21 Y CB -0.888 37.478 38.460 -0.156 0.000 1.043 21 Y HN 0.035 nan 8.280 nan 0.000 0.528 22 S N -0.880 114.815 115.700 -0.008 0.000 2.486 22 S HA 0.056 4.526 4.470 -0.000 0.000 0.220 22 S C 0.838 175.464 174.600 0.042 0.000 1.011 22 S CA 0.385 58.583 58.200 -0.004 0.000 0.921 22 S CB -0.083 63.111 63.200 -0.009 0.000 0.785 22 S HN 0.239 nan 8.310 nan 0.000 0.517 23 K N -0.261 120.141 120.400 0.003 0.000 3.209 23 K HA -0.151 4.169 4.320 -0.000 0.000 0.289 23 K C -0.682 175.967 176.600 0.082 0.000 1.191 23 K CA 0.937 57.227 56.287 0.004 0.000 0.851 23 K CB -2.553 29.951 32.500 0.006 0.000 1.242 23 K HN 0.599 nan 8.250 nan 0.000 0.480 24 F N 2.050 121.958 119.950 -0.071 0.000 2.311 24 F HA 0.297 4.824 4.527 -0.000 0.000 0.371 24 F C 0.064 175.831 175.800 -0.054 0.000 1.083 24 F CA -0.577 57.390 58.000 -0.055 0.000 1.113 24 F CB 0.639 39.606 39.000 -0.054 0.000 1.349 24 F HN -0.023 nan 8.300 nan 0.000 0.470 25 Q N 4.308 123.866 119.800 -0.403 0.000 2.261 25 Q HA 0.620 4.960 4.340 -0.000 0.000 0.252 25 Q C -1.048 174.644 176.000 -0.514 0.000 0.915 25 Q CA -0.750 54.848 55.803 -0.341 0.000 0.915 25 Q CB 2.435 31.050 28.738 -0.205 0.000 1.204 25 Q HN 0.445 nan 8.270 nan 0.000 0.421 26 V N 0.892 120.616 119.914 -0.317 0.000 2.735 26 V HA 0.803 4.923 4.120 -0.000 0.000 0.310 26 V C 0.035 176.046 176.094 -0.137 0.000 1.061 26 V CA -0.832 61.313 62.300 -0.258 0.000 0.913 26 V CB 2.124 33.850 31.823 -0.161 0.000 1.005 26 V HN 0.883 nan 8.190 nan 0.000 0.428 27 G N 1.517 110.248 108.800 -0.114 0.000 2.524 27 G HA2 0.868 4.827 3.960 -0.000 0.000 0.310 27 G HA3 0.868 4.827 3.960 -0.000 0.000 0.310 27 G C -1.098 173.765 174.900 -0.061 0.000 1.279 27 G CA -0.276 44.779 45.100 -0.075 0.000 0.974 27 G HN 1.202 nan 8.290 nan 0.000 0.484 28 A N -0.275 122.514 122.820 -0.051 0.000 2.539 28 A HA 0.971 5.291 4.320 -0.000 0.000 0.296 28 A C -0.579 176.983 177.584 -0.037 0.000 1.073 28 A CA -0.201 51.805 52.037 -0.051 0.000 0.700 28 A CB 1.881 20.839 19.000 -0.071 0.000 1.296 28 A HN 2.216 nan 8.150 nan 0.000 0.405 29 A N 0.983 123.782 122.820 -0.034 0.000 2.375 29 A HA 0.644 4.963 4.320 -0.000 0.000 0.295 29 A C -1.433 176.141 177.584 -0.017 0.000 1.066 29 A CA -0.351 51.677 52.037 -0.014 0.000 0.722 29 A CB 0.972 19.966 19.000 -0.011 0.000 1.206 29 A HN 1.705 nan 8.150 nan 0.000 0.435 30 L N 3.068 124.294 121.223 0.004 0.000 2.296 30 L HA 0.759 5.099 4.340 -0.000 0.000 0.286 30 L C -1.123 175.804 176.870 0.094 0.000 1.023 30 L CA -0.678 54.151 54.840 -0.019 0.000 0.812 30 L CB 1.384 43.356 42.059 -0.145 0.000 1.223 30 L HN 0.651 nan 8.230 nan 0.000 0.421 31 L N 5.276 126.558 121.223 0.099 0.000 2.287 31 L HA 0.627 4.967 4.340 -0.000 0.000 0.287 31 L C 0.318 177.336 176.870 0.247 0.000 1.022 31 L CA 0.122 55.050 54.840 0.147 0.000 0.814 31 L CB 1.471 43.582 42.059 0.088 0.000 1.217 31 L HN 0.869 nan 8.230 nan 0.000 0.420 32 T N 0.975 115.701 114.554 0.286 0.000 2.847 32 T HA 0.319 4.669 4.350 -0.000 0.000 0.279 32 T C 1.118 175.903 174.700 0.142 0.000 0.984 32 T CA -0.606 61.669 62.100 0.291 0.000 0.988 32 T CB 0.818 69.855 68.868 0.282 0.000 1.040 32 T HN 0.554 nan 8.240 nan 0.000 0.528 33 K N 0.648 121.092 120.400 0.073 0.000 2.063 33 K HA -0.093 4.227 4.320 -0.000 0.000 0.208 33 K C 1.576 178.198 176.600 0.037 0.000 1.048 33 K CA 1.400 57.709 56.287 0.037 0.000 0.928 33 K CB -0.532 31.965 32.500 -0.006 0.000 0.713 33 K HN 0.648 nan 8.250 nan 0.000 0.442 34 D N -0.308 120.117 120.400 0.040 0.000 2.378 34 D HA -0.020 4.620 4.640 -0.000 0.000 0.227 34 D C 1.012 177.335 176.300 0.038 0.000 1.012 34 D CA 1.012 55.033 54.000 0.034 0.000 0.905 34 D CB 0.266 41.087 40.800 0.035 0.000 0.895 34 D HN 0.448 nan 8.370 nan 0.000 0.532 35 G N 1.503 110.335 108.800 0.054 0.000 2.157 35 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.239 35 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.239 35 G C 0.359 175.280 174.900 0.035 0.000 0.982 35 G CA 0.047 45.173 45.100 0.042 0.000 0.650 35 G HN 0.368 nan 8.290 nan 0.000 0.527 36 K N 0.431 120.863 120.400 0.053 0.000 2.185 36 K HA 0.603 4.923 4.320 -0.000 0.000 0.271 36 K C -0.062 176.539 176.600 0.001 0.000 1.013 36 K CA -0.505 55.779 56.287 -0.006 0.000 0.943 36 K CB 1.093 33.585 32.500 -0.013 0.000 0.998 36 K HN 0.027 nan 8.250 nan 0.000 0.468 37 V N 4.801 124.647 119.914 -0.113 0.000 2.417 37 V HA 0.285 4.405 4.120 -0.000 0.000 0.291 37 V C -1.222 174.746 176.094 -0.210 0.000 1.024 37 V CA -0.743 61.516 62.300 -0.069 0.000 0.861 37 V CB 0.950 32.746 31.823 -0.045 0.000 0.985 37 V HN 0.645 nan 8.190 nan 0.000 0.436 38 Y N 3.890 124.193 120.300 0.005 0.000 2.335 38 Y HA 0.583 5.132 4.550 -0.000 0.000 0.338 38 Y C 0.684 176.566 175.900 -0.030 0.000 0.977 38 Y CA -0.585 57.512 58.100 -0.006 0.000 1.114 38 Y CB 1.447 39.904 38.460 -0.006 0.000 1.182 38 Y HN 0.479 nan 8.280 nan 0.000 0.463 39 R N 1.623 122.177 120.500 0.089 0.000 2.457 39 R HA 0.744 5.084 4.340 -0.000 0.000 0.284 39 R C -0.055 176.269 176.300 0.041 0.000 1.024 39 R CA -0.709 55.415 56.100 0.039 0.000 1.025 39 R CB 1.314 31.621 30.300 0.011 0.000 1.063 39 R HN 0.883 nan 8.270 nan 0.000 0.493 40 G N 0.329 109.131 108.800 0.004 0.000 2.660 40 G HA2 0.589 4.549 3.960 -0.000 0.000 0.294 40 G HA3 0.589 4.549 3.960 -0.000 0.000 0.294 40 G C -1.140 173.748 174.900 -0.019 0.000 1.369 40 G CA -0.545 44.549 45.100 -0.010 0.000 0.912 40 G HN 0.839 nan 8.290 nan 0.000 0.479 41 C N 0.362 119.656 119.300 -0.010 0.000 3.239 41 C HA 0.792 5.252 4.460 -0.000 0.000 0.317 41 C C -0.430 174.564 174.990 0.006 0.000 1.310 41 C CA -1.488 57.523 59.018 -0.011 0.000 1.371 41 C CB 1.373 29.114 27.740 0.002 0.000 1.714 41 C HN 0.939 nan 8.230 nan 0.000 0.473 42 N N 0.912 119.613 118.700 0.001 0.000 2.525 42 N HA 0.535 5.275 4.740 -0.000 0.000 0.271 42 N C -1.027 174.529 175.510 0.076 0.000 1.194 42 N CA -0.204 52.863 53.050 0.028 0.000 0.964 42 N CB 0.762 39.261 38.487 0.021 0.000 1.126 42 N HN 0.871 nan 8.380 nan 0.000 0.452 43 I N 0.458 121.097 120.570 0.115 0.000 2.468 43 I HA 0.203 4.373 4.170 -0.000 0.000 0.284 43 I C 0.185 176.429 176.117 0.212 0.000 1.038 43 I CA -0.588 60.847 61.300 0.225 0.000 1.083 43 I CB 1.580 39.708 38.000 0.214 0.000 1.223 43 I HN 0.431 nan 8.210 nan 0.000 0.443 44 E N 4.741 125.061 120.200 0.199 0.000 2.330 44 E HA 0.427 4.776 4.350 -0.000 0.000 0.256 44 E C -0.579 176.189 176.600 0.280 0.000 1.146 44 E CA -0.847 55.641 56.400 0.147 0.000 0.945 44 E CB 1.390 31.151 29.700 0.100 0.000 1.182 44 E HN 0.436 nan 8.360 nan 0.000 0.480 45 N N -1.106 117.646 118.700 0.086 0.000 2.405 45 N HA 0.160 4.900 4.740 -0.000 0.000 0.274 45 N C -0.286 174.954 175.510 -0.450 0.000 1.170 45 N CA 0.014 53.081 53.050 0.029 0.000 0.848 45 N CB 1.844 40.368 38.487 0.062 0.000 1.629 45 N HN 0.451 nan 8.380 nan 0.000 0.481 46 A N 1.933 124.515 122.820 -0.396 0.000 1.986 46 A HA 0.031 4.351 4.320 -0.000 0.000 0.220 46 A C 0.987 178.439 177.584 -0.220 0.000 1.171 46 A CA 1.831 53.585 52.037 -0.473 0.000 0.640 46 A CB -0.485 18.480 19.000 -0.057 0.000 0.811 46 A HN 0.672 nan 8.150 nan 0.000 0.451 47 A N -0.830 121.933 122.820 -0.095 0.000 2.650 47 A HA 0.536 4.856 4.320 -0.000 0.000 0.320 47 A C 0.566 178.191 177.584 0.068 0.000 1.466 47 A CA -0.615 51.399 52.037 -0.038 0.000 1.099 47 A CB -0.640 18.348 19.000 -0.020 0.000 1.136 47 A HN 0.523 nan 8.150 nan 0.000 0.532 48 Y N 1.785 121.986 120.300 -0.166 0.000 2.173 48 Y HA -0.370 4.180 4.550 -0.000 0.000 0.282 48 Y C 2.838 178.700 175.900 -0.063 0.000 1.192 48 Y CA 1.362 59.387 58.100 -0.125 0.000 1.176 48 Y CB -0.091 38.311 38.460 -0.096 0.000 0.969 48 Y HN 0.825 nan 8.280 nan 0.000 0.519 49 S N -0.476 115.293 115.700 0.114 0.000 2.469 49 S HA -0.202 4.268 4.470 -0.000 0.000 0.238 49 S C 1.487 176.117 174.600 0.051 0.000 0.998 49 S CA 1.164 59.402 58.200 0.064 0.000 0.957 49 S CB -0.301 62.921 63.200 0.038 0.000 0.764 49 S HN 0.340 nan 8.310 nan 0.000 0.514 50 M N 1.311 120.942 119.600 0.050 0.000 2.561 50 M HA 0.347 4.827 4.480 -0.000 0.000 0.238 50 M C 0.207 176.544 176.300 0.061 0.000 1.131 50 M CA -0.928 54.403 55.300 0.052 0.000 1.046 50 M CB -0.714 31.915 32.600 0.048 0.000 1.532 50 M HN 0.300 nan 8.290 nan 0.000 0.497 51 C N 1.653 120.980 119.300 0.045 0.000 2.657 51 C HA 0.130 4.590 4.460 -0.000 0.000 0.420 51 C C 0.870 175.897 174.990 0.062 0.000 1.323 51 C CA -0.639 58.405 59.018 0.043 0.000 1.894 51 C CB -1.232 26.499 27.740 -0.014 0.000 2.681 51 C HN 0.450 nan 8.230 nan 0.000 0.613 52 N N 0.843 119.591 118.700 0.080 0.000 2.342 52 N HA 0.482 5.222 4.740 -0.000 0.000 0.293 52 N C -0.744 174.795 175.510 0.048 0.000 1.026 52 N CA -0.389 52.711 53.050 0.084 0.000 0.857 52 N CB 0.743 39.306 38.487 0.127 0.000 1.256 52 N HN 0.743 nan 8.380 nan 0.000 0.484 53 C N 1.919 121.226 119.300 0.013 0.000 2.520 53 C HA 0.503 4.963 4.460 -0.000 0.000 0.376 53 C C 2.194 177.154 174.990 -0.051 0.000 1.268 53 C CA -0.391 58.620 59.018 -0.011 0.000 2.414 53 C CB 0.289 28.017 27.740 -0.019 0.000 2.521 53 C HN 0.924 nan 8.230 nan 0.000 0.618 54 A N 1.265 124.058 122.820 -0.044 0.000 1.892 54 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 54 A C 1.890 179.408 177.584 -0.110 0.000 1.188 54 A CA 2.128 54.128 52.037 -0.062 0.000 0.631 54 A CB -0.597 18.369 19.000 -0.056 0.000 0.822 54 A HN 0.943 nan 8.150 nan 0.000 0.447 55 E N 0.065 120.191 120.200 -0.123 0.000 2.085 55 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 55 E C 2.215 178.637 176.600 -0.296 0.000 0.994 55 E CA 1.766 58.063 56.400 -0.172 0.000 0.801 55 E CB -0.317 29.299 29.700 -0.140 0.000 0.743 55 E HN 0.779 nan 8.360 nan 0.000 0.453 56 Q N -0.154 119.422 119.800 -0.374 0.000 2.119 56 Q HA -0.088 4.252 4.340 -0.000 0.000 0.201 56 Q C 2.156 177.644 176.000 -0.854 0.000 0.972 56 Q CA 1.563 56.883 55.803 -0.805 0.000 0.847 56 Q CB -0.112 28.191 28.738 -0.725 0.000 0.903 56 Q HN 0.270 nan 8.270 nan 0.000 0.433 57 T N 1.080 115.427 114.554 -0.345 0.000 2.684 57 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 57 T C 1.940 176.577 174.700 -0.106 0.000 1.036 57 T CA 1.353 63.383 62.100 -0.117 0.000 1.148 57 T CB -0.300 68.555 68.868 -0.022 0.000 0.863 57 T HN 0.409 nan 8.240 nan 0.000 0.436 58 A N 1.042 123.775 122.820 -0.145 0.000 1.877 58 A HA 0.021 4.340 4.320 -0.000 0.000 0.216 58 A C 2.329 179.793 177.584 -0.200 0.000 1.186 58 A CA 1.222 53.196 52.037 -0.105 0.000 0.620 58 A CB -0.863 18.075 19.000 -0.104 0.000 0.822 58 A HN 0.464 nan 8.150 nan 0.000 0.443 59 L N -1.664 119.366 121.223 -0.321 0.000 2.056 59 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 59 L C 2.555 179.375 176.870 -0.084 0.000 1.078 59 L CA 1.278 55.916 54.840 -0.336 0.000 0.749 59 L CB -0.522 41.313 42.059 -0.374 0.000 0.901 59 L HN 0.483 nan 8.230 nan 0.000 0.433 60 F N 0.172 120.064 119.950 -0.096 0.000 2.134 60 F HA -0.228 4.299 4.527 -0.000 0.000 0.299 60 F C 2.558 178.314 175.800 -0.074 0.000 1.097 60 F CA 0.694 58.659 58.000 -0.058 0.000 1.264 60 F CB -0.158 38.826 39.000 -0.027 0.000 1.001 60 F HN 0.001 nan 8.300 nan 0.000 0.479 61 K N 0.647 121.106 120.400 0.098 0.000 2.026 61 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 61 K C 2.323 178.810 176.600 -0.188 0.000 1.048 61 K CA 1.216 57.523 56.287 0.033 0.000 0.929 61 K CB -0.475 32.095 32.500 0.116 0.000 0.713 61 K HN 0.175 nan 8.250 nan 0.000 0.439 62 A N 1.160 123.653 122.820 -0.545 0.000 1.851 62 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 62 A C 2.424 179.856 177.584 -0.254 0.000 1.195 62 A CA 1.798 53.264 52.037 -0.951 0.000 0.622 62 A CB -0.955 17.597 19.000 -0.747 0.000 0.831 62 A HN 0.082 nan 8.150 nan 0.000 0.444 63 V N 1.217 121.115 119.914 -0.026 0.000 2.392 63 V HA -0.271 3.849 4.120 -0.000 0.000 0.249 63 V C 2.936 179.046 176.094 0.027 0.000 1.059 63 V CA 2.455 64.795 62.300 0.067 0.000 1.051 63 V CB -1.076 30.827 31.823 0.133 0.000 0.658 63 V HN 0.837 nan 8.190 nan 0.000 0.455 64 S N -0.388 115.323 115.700 0.019 0.000 2.474 64 S HA -0.134 4.336 4.470 -0.000 0.000 0.235 64 S C 1.580 176.198 174.600 0.031 0.000 0.997 64 S CA 1.036 59.250 58.200 0.023 0.000 0.949 64 S CB -0.264 62.954 63.200 0.031 0.000 0.766 64 S HN 0.640 nan 8.310 nan 0.000 0.517 65 E N 0.731 120.950 120.200 0.031 0.000 2.474 65 E HA 0.241 4.591 4.350 -0.000 0.000 0.194 65 E C 1.458 178.098 176.600 0.065 0.000 1.041 65 E CA 0.609 57.056 56.400 0.078 0.000 0.874 65 E CB 0.108 29.915 29.700 0.178 0.000 0.914 65 E HN 0.704 nan 8.360 nan 0.000 0.498 66 G N 1.612 110.433 108.800 0.035 0.000 2.179 66 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.220 66 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.220 66 G C -0.250 174.656 174.900 0.010 0.000 0.990 66 G CA -0.097 45.017 45.100 0.024 0.000 0.646 66 G HN 0.157 nan 8.290 nan 0.000 0.517 67 D N 0.979 121.392 120.400 0.021 0.000 2.295 67 D HA 0.548 5.188 4.640 -0.000 0.000 0.248 67 D C 1.394 177.625 176.300 -0.115 0.000 1.154 67 D CA 0.848 54.846 54.000 -0.004 0.000 0.857 67 D CB 1.334 42.215 40.800 0.134 0.000 1.117 67 D HN 0.365 nan 8.370 nan 0.000 0.468 68 T N -1.369 112.972 114.554 -0.355 0.000 3.087 68 T HA 0.113 4.463 4.350 -0.000 0.000 0.283 68 T C 0.185 174.277 174.700 -1.013 0.000 0.956 68 T CA -0.466 61.284 62.100 -0.584 0.000 0.894 68 T CB 0.488 69.225 68.868 -0.219 0.000 1.160 68 T HN 0.081 nan 8.240 nan 0.000 0.532 69 E N 1.695 121.342 120.200 -0.921 0.000 2.102 69 E HA 0.523 4.873 4.350 -0.000 0.000 0.263 69 E C -1.221 175.000 176.600 -0.633 0.000 0.894 69 E CA -0.455 55.569 56.400 -0.627 0.000 0.746 69 E CB 1.072 30.610 29.700 -0.270 0.000 1.129 69 E HN 0.488 nan 8.360 nan 0.000 0.416 70 F N 0.650 120.611 119.950 0.018 0.000 2.556 70 F HA 0.270 4.797 4.527 -0.000 0.000 0.327 70 F C 1.669 177.481 175.800 0.020 0.000 1.059 70 F CA -0.696 57.319 58.000 0.024 0.000 0.953 70 F CB 1.432 40.442 39.000 0.017 0.000 1.227 70 F HN 0.241 nan 8.300 nan 0.000 0.478 71 Q N 0.694 120.629 119.800 0.225 0.000 2.342 71 Q HA 0.390 4.729 4.340 -0.000 0.000 0.261 71 Q C -0.167 175.893 176.000 0.099 0.000 0.841 71 Q CA -0.015 55.862 55.803 0.124 0.000 0.969 71 Q CB 2.053 30.842 28.738 0.085 0.000 1.136 71 Q HN 0.728 nan 8.270 nan 0.000 0.528 72 M N 1.129 120.789 119.600 0.101 0.000 2.471 72 M HA 0.488 4.968 4.480 -0.000 0.000 0.284 72 M C -2.469 173.845 176.300 0.024 0.000 1.203 72 M CA -1.103 54.229 55.300 0.053 0.000 0.915 72 M CB 2.880 35.504 32.600 0.040 0.000 1.734 72 M HN 0.183 nan 8.290 nan 0.000 0.485 73 L N 3.456 124.676 121.223 -0.005 0.000 2.409 73 L HA 0.946 5.286 4.340 -0.000 0.000 0.272 73 L C -1.559 175.295 176.870 -0.028 0.000 0.980 73 L CA -0.011 54.806 54.840 -0.039 0.000 0.826 73 L CB 1.845 43.858 42.059 -0.075 0.000 1.268 73 L HN 0.760 nan 8.230 nan 0.000 0.407 74 A N 4.658 127.461 122.820 -0.029 0.000 2.337 74 A HA 0.899 5.219 4.320 -0.000 0.000 0.329 74 A C -1.337 176.227 177.584 -0.033 0.000 1.146 74 A CA -0.524 51.498 52.037 -0.023 0.000 0.800 74 A CB 1.568 20.558 19.000 -0.016 0.000 1.220 74 A HN 0.597 nan 8.150 nan 0.000 0.472 75 V N 0.518 120.415 119.914 -0.029 0.000 2.760 75 V HA 0.830 4.950 4.120 -0.000 0.000 0.309 75 V C 0.022 176.098 176.094 -0.030 0.000 1.077 75 V CA -0.207 62.073 62.300 -0.033 0.000 0.910 75 V CB 1.552 33.358 31.823 -0.029 0.000 1.008 75 V HN 1.499 nan 8.190 nan 0.000 0.424 76 A N 2.908 125.701 122.820 -0.046 0.000 2.486 76 A HA 1.066 5.386 4.320 -0.000 0.000 0.300 76 A C -0.571 176.954 177.584 -0.099 0.000 1.048 76 A CA -0.022 51.983 52.037 -0.054 0.000 0.696 76 A CB 2.046 21.016 19.000 -0.051 0.000 1.278 76 A HN 1.970 nan 8.150 nan 0.000 0.405 77 A N 0.637 123.397 122.820 -0.100 0.000 2.610 77 A HA 0.672 4.992 4.320 -0.000 0.000 0.291 77 A C -1.324 176.194 177.584 -0.111 0.000 1.086 77 A CA -0.383 51.524 52.037 -0.217 0.000 0.677 77 A CB 1.189 20.027 19.000 -0.270 0.000 1.278 77 A HN 0.731 nan 8.150 nan 0.000 0.414 78 D N 1.817 122.130 120.400 -0.146 0.000 2.845 78 D HA 0.348 4.988 4.640 -0.000 0.000 0.235 78 D C 0.504 176.885 176.300 0.135 0.000 1.158 78 D CA 0.618 54.615 54.000 -0.006 0.000 0.990 78 D CB -0.377 40.409 40.800 -0.024 0.000 1.094 78 D HN 0.636 nan 8.370 nan 0.000 0.486 79 T N -1.624 113.016 114.554 0.143 0.000 2.944 79 T HA 0.430 4.780 4.350 -0.000 0.000 0.284 79 T C -1.586 173.160 174.700 0.077 0.000 1.010 79 T CA -1.725 60.469 62.100 0.157 0.000 1.025 79 T CB 1.610 70.581 68.868 0.173 0.000 1.079 79 T HN -0.197 nan 8.240 nan 0.000 0.516 80 P HA 0.072 nan 4.420 nan 0.000 0.215 80 P C 0.835 178.151 177.300 0.026 0.000 1.157 80 P CA 1.240 64.359 63.100 0.032 0.000 0.874 80 P CB -0.215 31.497 31.700 0.021 0.000 0.790 81 G N -2.081 106.735 108.800 0.028 0.000 3.175 81 G HA2 0.507 4.467 3.960 -0.000 0.000 0.255 81 G HA3 0.507 4.467 3.960 -0.000 0.000 0.255 81 G C -2.958 171.958 174.900 0.027 0.000 1.352 81 G CA -1.622 43.491 45.100 0.022 0.000 1.037 81 G HN -0.187 nan 8.290 nan 0.000 0.556 82 P HA 0.154 nan 4.420 nan 0.000 0.265 82 P C 0.266 177.586 177.300 0.032 0.000 1.193 82 P CA -0.227 62.886 63.100 0.020 0.000 0.765 82 P CB 1.023 32.731 31.700 0.013 0.000 0.823 83 V N 3.681 123.619 119.914 0.041 0.000 2.694 83 V HA 0.030 4.150 4.120 -0.000 0.000 0.306 83 V C 0.369 176.491 176.094 0.046 0.000 1.054 83 V CA 0.713 63.053 62.300 0.068 0.000 1.161 83 V CB 0.568 32.438 31.823 0.079 0.000 0.916 83 V HN 0.573 nan 8.190 nan 0.000 0.490 84 S N 7.769 123.499 115.700 0.049 0.000 2.420 84 S HA 0.583 5.053 4.470 -0.000 0.000 0.313 84 S C -2.324 172.293 174.600 0.028 0.000 1.079 84 S CA -1.345 56.871 58.200 0.028 0.000 1.104 84 S CB 1.043 64.252 63.200 0.015 0.000 0.969 84 S HN 0.803 nan 8.310 nan 0.000 0.471 85 P HA 0.120 nan 4.420 nan 0.000 0.265 85 P C 0.056 177.360 177.300 0.008 0.000 1.193 85 P CA -0.453 62.654 63.100 0.011 0.000 0.765 85 P CB 0.013 31.711 31.700 -0.004 0.000 0.823 86 C N 1.225 120.530 119.300 0.008 0.000 2.705 86 C HA 0.427 4.887 4.460 -0.000 0.000 0.382 86 C C 2.248 177.239 174.990 0.002 0.000 1.322 86 C CA 0.354 59.373 59.018 0.002 0.000 2.290 86 C CB -0.288 27.453 27.740 0.002 0.000 2.650 86 C HN 0.786 nan 8.230 nan 0.000 0.695 87 G N 1.122 109.923 108.800 0.001 0.000 2.469 87 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.219 87 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.219 87 G C 1.714 176.620 174.900 0.010 0.000 1.150 87 G CA 1.420 46.524 45.100 0.005 0.000 0.763 87 G HN 1.438 nan 8.290 nan 0.000 0.561 88 A N -0.237 122.590 122.820 0.011 0.000 1.908 88 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 88 A C 2.606 180.199 177.584 0.016 0.000 1.181 88 A CA 1.842 53.891 52.037 0.020 0.000 0.627 88 A CB -1.069 17.945 19.000 0.024 0.000 0.818 88 A HN 0.430 nan 8.150 nan 0.000 0.445 89 C N -0.941 118.358 119.300 -0.002 0.000 2.429 89 C HA -0.067 4.393 4.460 -0.000 0.000 0.277 89 C C 2.911 177.889 174.990 -0.020 0.000 1.262 89 C CA 1.057 60.058 59.018 -0.028 0.000 1.733 89 C CB -1.261 26.456 27.740 -0.039 0.000 2.010 89 C HN 0.604 nan 8.230 nan 0.000 0.483 90 R N 0.192 120.690 120.500 -0.004 0.000 2.096 90 R HA -0.184 4.156 4.340 -0.000 0.000 0.235 90 R C 2.179 178.492 176.300 0.021 0.000 1.127 90 R CA 1.548 57.651 56.100 0.005 0.000 0.968 90 R CB -0.443 29.864 30.300 0.011 0.000 0.861 90 R HN 0.500 nan 8.270 nan 0.000 0.440 91 Q N 0.927 120.747 119.800 0.032 0.000 2.050 91 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 91 Q C 2.006 178.043 176.000 0.063 0.000 0.980 91 Q CA 1.554 57.392 55.803 0.058 0.000 0.840 91 Q CB -0.122 28.655 28.738 0.065 0.000 0.898 91 Q HN 0.121 nan 8.270 nan 0.000 0.424 92 V N 0.362 120.306 119.914 0.049 0.000 2.358 92 V HA -0.234 3.885 4.120 -0.000 0.000 0.246 92 V C 2.241 178.353 176.094 0.029 0.000 1.047 92 V CA 1.742 64.076 62.300 0.058 0.000 1.035 92 V CB -0.519 31.320 31.823 0.027 0.000 0.658 92 V HN 0.391 nan 8.190 nan 0.000 0.452 93 I N 1.103 121.668 120.570 -0.008 0.000 2.208 93 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 93 I C 2.671 178.804 176.117 0.026 0.000 1.097 93 I CA 1.926 63.216 61.300 -0.016 0.000 1.363 93 I CB -0.532 37.449 38.000 -0.032 0.000 1.051 93 I HN 0.495 nan 8.210 nan 0.000 0.413 94 S N 0.057 115.778 115.700 0.036 0.000 2.442 94 S HA -0.233 4.237 4.470 -0.000 0.000 0.236 94 S C 1.788 176.421 174.600 0.056 0.000 1.007 94 S CA 1.547 59.775 58.200 0.046 0.000 0.965 94 S CB -0.229 63.000 63.200 0.049 0.000 0.773 94 S HN 0.544 nan 8.310 nan 0.000 0.504 95 E N 1.289 121.529 120.200 0.067 0.000 2.075 95 E HA 0.180 4.530 4.350 -0.000 0.000 0.190 95 E C 1.791 178.445 176.600 0.090 0.000 0.969 95 E CA 0.673 57.117 56.400 0.074 0.000 0.815 95 E CB -0.295 29.458 29.700 0.088 0.000 0.776 95 E HN 0.589 nan 8.360 nan 0.000 0.457 96 L N 0.067 121.358 121.223 0.112 0.000 2.509 96 L HA 0.230 4.570 4.340 -0.000 0.000 0.222 96 L C 0.118 177.142 176.870 0.257 0.000 1.123 96 L CA -0.314 54.631 54.840 0.175 0.000 0.856 96 L CB 0.358 42.523 42.059 0.176 0.000 0.985 96 L HN 0.154 nan 8.230 nan 0.000 0.456 97 C N 0.169 119.576 119.300 0.179 0.000 2.456 97 C HA 0.457 4.917 4.460 -0.000 0.000 0.325 97 C C 1.021 176.085 174.990 0.124 0.000 1.217 97 C CA -1.079 58.070 59.018 0.218 0.000 1.687 97 C CB 1.458 29.285 27.740 0.146 0.000 2.270 97 C HN 0.381 nan 8.230 nan 0.000 0.499 98 T N 1.115 115.734 114.554 0.109 0.000 2.900 98 T HA 0.131 4.481 4.350 -0.000 0.000 0.307 98 T C 1.125 175.857 174.700 0.052 0.000 1.065 98 T CA -0.317 61.818 62.100 0.058 0.000 1.105 98 T CB 0.610 69.500 68.868 0.036 0.000 0.979 98 T HN 0.610 nan 8.240 nan 0.000 0.544 99 K N 1.035 121.456 120.400 0.035 0.000 2.173 99 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 99 K C 1.143 177.760 176.600 0.029 0.000 1.046 99 K CA 1.360 57.664 56.287 0.029 0.000 0.929 99 K CB -0.368 32.144 32.500 0.020 0.000 0.720 99 K HN 0.663 nan 8.250 nan 0.000 0.453 100 D N 0.473 120.891 120.400 0.030 0.000 2.328 100 D HA 0.011 4.651 4.640 -0.000 0.000 0.221 100 D C 0.016 176.338 176.300 0.036 0.000 1.072 100 D CA -0.022 53.995 54.000 0.028 0.000 0.850 100 D CB 0.325 41.139 40.800 0.022 0.000 0.922 100 D HN -0.167 nan 8.370 nan 0.000 0.516 101 V N 1.935 121.879 119.914 0.050 0.000 2.673 101 V HA -0.043 4.077 4.120 -0.000 0.000 0.303 101 V C 0.900 177.019 176.094 0.043 0.000 1.046 101 V CA 0.035 62.373 62.300 0.063 0.000 1.126 101 V CB 0.904 32.784 31.823 0.096 0.000 0.934 101 V HN 0.012 nan 8.190 nan 0.000 0.487 102 I N 5.135 125.729 120.570 0.039 0.000 2.395 102 I HA 0.260 4.430 4.170 -0.000 0.000 0.289 102 I C -0.220 175.907 176.117 0.017 0.000 1.023 102 I CA -0.222 61.093 61.300 0.025 0.000 1.350 102 I CB 1.354 39.368 38.000 0.023 0.000 1.409 102 I HN 0.255 nan 8.210 nan 0.000 0.507 103 V N 7.546 127.466 119.914 0.009 0.000 2.384 103 V HA 0.284 4.404 4.120 -0.000 0.000 0.287 103 V C -0.003 176.090 176.094 -0.000 0.000 1.020 103 V CA -0.639 61.661 62.300 -0.001 0.000 0.850 103 V CB 1.724 33.545 31.823 -0.004 0.000 0.987 103 V HN 0.389 nan 8.190 nan 0.000 0.436 104 V N 7.052 126.964 119.914 -0.004 0.000 2.347 104 V HA 0.464 4.584 4.120 -0.000 0.000 0.280 104 V C -0.138 175.952 176.094 -0.006 0.000 1.021 104 V CA -0.389 61.909 62.300 -0.003 0.000 0.847 104 V CB 1.345 33.167 31.823 -0.002 0.000 0.990 104 V HN 0.631 nan 8.190 nan 0.000 0.444 105 L N 4.582 125.803 121.223 -0.002 0.000 2.317 105 L HA 0.825 5.165 4.340 -0.000 0.000 0.281 105 L C 0.127 176.998 176.870 0.001 0.000 1.024 105 L CA 0.026 54.865 54.840 -0.001 0.000 0.810 105 L CB 1.948 44.010 42.059 0.004 0.000 1.240 105 L HN 0.686 nan 8.230 nan 0.000 0.427 106 T N 0.676 115.230 114.554 -0.001 0.000 2.762 106 T HA 0.473 4.823 4.350 -0.000 0.000 0.301 106 T C -1.114 173.585 174.700 -0.001 0.000 1.299 106 T CA -0.597 61.503 62.100 -0.001 0.000 1.005 106 T CB 1.780 70.645 68.868 -0.006 0.000 1.377 106 T HN 0.823 nan 8.240 nan 0.000 0.504 107 N N 0.559 119.259 118.700 -0.000 0.000 3.357 107 N HA 0.431 5.171 4.740 -0.000 0.000 0.359 107 N C 0.129 175.631 175.510 -0.013 0.000 1.477 107 N CA -0.700 52.349 53.050 -0.001 0.000 0.645 107 N CB -0.129 38.367 38.487 0.016 0.000 1.703 107 N HN 0.503 nan 8.380 nan 0.000 0.597 108 L N -0.622 120.594 121.223 -0.012 0.000 2.818 108 L HA 0.351 4.691 4.340 -0.000 0.000 0.243 108 L C 0.352 177.216 176.870 -0.009 0.000 1.185 108 L CA 0.244 55.074 54.840 -0.017 0.000 0.988 108 L CB -0.177 41.867 42.059 -0.024 0.000 1.292 108 L HN 0.434 nan 8.230 nan 0.000 0.519 109 Q N -0.321 119.477 119.800 -0.004 0.000 2.110 109 Q HA 0.263 4.603 4.340 -0.000 0.000 0.232 109 Q C 1.070 177.070 176.000 -0.001 0.000 0.810 109 Q CA 0.313 56.115 55.803 -0.001 0.000 1.083 109 Q CB 1.555 30.295 28.738 0.003 0.000 1.193 109 Q HN 0.417 nan 8.270 nan 0.000 0.471 110 G N 1.016 109.814 108.800 -0.003 0.000 2.159 110 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.256 110 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.256 110 G C 0.037 174.937 174.900 0.000 0.000 0.977 110 G CA -0.175 44.924 45.100 -0.002 0.000 0.652 110 G HN 0.200 nan 8.290 nan 0.000 0.531 111 Q N -0.052 119.749 119.800 0.002 0.000 2.304 111 Q HA 0.638 4.978 4.340 -0.000 0.000 0.260 111 Q C 0.515 176.517 176.000 0.003 0.000 0.965 111 Q CA 0.309 56.115 55.803 0.004 0.000 0.898 111 Q CB 1.225 29.967 28.738 0.007 0.000 1.196 111 Q HN 0.588 nan 8.270 nan 0.000 0.402 112 I N 1.791 122.363 120.570 0.003 0.000 2.499 112 I HA 0.349 4.519 4.170 -0.000 0.000 0.288 112 I C -0.241 175.878 176.117 0.004 0.000 1.048 112 I CA -0.642 60.659 61.300 0.003 0.000 1.062 112 I CB 2.150 40.151 38.000 0.001 0.000 1.238 112 I HN 0.299 nan 8.210 nan 0.000 0.426 113 K N 6.213 126.616 120.400 0.004 0.000 2.426 113 K HA 0.449 4.769 4.320 -0.000 0.000 0.254 113 K C -1.185 175.418 176.600 0.004 0.000 0.936 113 K CA -0.492 55.798 56.287 0.005 0.000 0.801 113 K CB 2.104 34.608 32.500 0.006 0.000 1.139 113 K HN 0.652 nan 8.250 nan 0.000 0.424 114 E N 5.948 126.151 120.200 0.005 0.000 2.199 114 E HA 0.458 4.808 4.350 -0.000 0.000 0.269 114 E C -1.018 175.586 176.600 0.007 0.000 0.899 114 E CA -0.727 55.676 56.400 0.006 0.000 0.772 114 E CB 1.181 30.885 29.700 0.006 0.000 1.155 114 E HN 0.666 nan 8.360 nan 0.000 0.408 115 M N 0.736 120.341 119.600 0.007 0.000 2.682 115 M HA 0.392 4.872 4.480 -0.000 0.000 0.272 115 M C -0.742 175.564 176.300 0.011 0.000 1.232 115 M CA -0.928 54.377 55.300 0.009 0.000 0.849 115 M CB 1.644 34.249 32.600 0.008 0.000 1.695 115 M HN 0.424 nan 8.290 nan 0.000 0.481 116 T N -1.040 113.522 114.554 0.013 0.000 2.847 116 T HA 0.449 4.799 4.350 -0.000 0.000 0.279 116 T C 1.004 175.714 174.700 0.017 0.000 0.984 116 T CA -0.665 61.445 62.100 0.017 0.000 0.988 116 T CB 1.360 70.238 68.868 0.017 0.000 1.040 116 T HN 0.504 nan 8.240 nan 0.000 0.528 117 V N 0.816 120.743 119.914 0.022 0.000 2.407 117 V HA -0.089 4.031 4.120 -0.000 0.000 0.248 117 V C 2.870 178.977 176.094 0.022 0.000 1.055 117 V CA 2.279 64.593 62.300 0.022 0.000 1.049 117 V CB -1.061 30.781 31.823 0.032 0.000 0.662 117 V HN 1.006 nan 8.190 nan 0.000 0.455 118 E N 0.950 121.163 120.200 0.021 0.000 2.051 118 E HA -0.237 4.113 4.350 -0.000 0.000 0.192 118 E C 2.104 178.715 176.600 0.018 0.000 0.991 118 E CA 1.847 58.258 56.400 0.019 0.000 0.799 118 E CB -0.284 29.426 29.700 0.017 0.000 0.748 118 E HN 0.686 nan 8.360 nan 0.000 0.449 119 E N -0.359 119.851 120.200 0.015 0.000 2.204 119 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 119 E C 1.991 178.599 176.600 0.014 0.000 0.989 119 E CA 0.729 57.137 56.400 0.014 0.000 0.824 119 E CB -0.158 29.549 29.700 0.012 0.000 0.756 119 E HN 0.198 nan 8.360 nan 0.000 0.477 120 L N 0.321 121.552 121.223 0.014 0.000 2.083 120 L HA -0.029 4.311 4.340 -0.000 0.000 0.209 120 L C 0.618 177.498 176.870 0.016 0.000 1.083 120 L CA 1.435 56.282 54.840 0.012 0.000 0.752 120 L CB 0.228 42.293 42.059 0.010 0.000 0.899 120 L HN 0.069 nan 8.230 nan 0.000 0.433 121 L N 0.220 121.455 121.223 0.020 0.000 2.440 121 L HA 0.472 4.812 4.340 -0.000 0.000 0.261 121 L C -2.569 174.319 176.870 0.030 0.000 1.382 121 L CA -1.434 53.422 54.840 0.027 0.000 0.871 121 L CB 0.737 42.816 42.059 0.033 0.000 1.052 121 L HN -0.132 nan 8.230 nan 0.000 0.509 122 P HA 0.264 nan 4.420 nan 0.000 0.264 122 P C 0.739 178.057 177.300 0.030 0.000 1.193 122 P CA 0.936 64.050 63.100 0.024 0.000 0.763 122 P CB 0.650 32.362 31.700 0.020 0.000 0.810 123 G N 2.547 111.363 108.800 0.027 0.000 2.305 123 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.287 123 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.287 123 G C 0.490 175.420 174.900 0.050 0.000 1.036 123 G CA -0.045 45.074 45.100 0.031 0.000 0.887 123 G HN 0.826 nan 8.290 nan 0.000 0.505 124 A N -0.385 122.467 122.820 0.053 0.000 2.531 124 A HA 0.473 4.792 4.320 -0.000 0.000 0.236 124 A C 0.491 178.142 177.584 0.112 0.000 1.062 124 A CA 0.013 52.103 52.037 0.088 0.000 0.760 124 A CB 0.192 19.236 19.000 0.073 0.000 0.995 124 A HN 1.456 nan 8.150 nan 0.000 0.501 125 F N 3.338 123.296 119.950 0.013 0.000 2.608 125 F HA 0.328 4.855 4.527 -0.000 0.000 0.380 125 F C 0.946 176.755 175.800 0.016 0.000 1.083 125 F CA 1.326 59.334 58.000 0.013 0.000 1.266 125 F CB 0.361 39.368 39.000 0.013 0.000 1.076 125 F HN 0.725 nan 8.300 nan 0.000 0.574 126 S N 2.194 117.589 115.700 -0.508 0.000 2.732 126 S HA 0.379 4.849 4.470 -0.000 0.000 0.293 126 S C 0.692 175.041 174.600 -0.419 0.000 1.159 126 S CA -0.188 57.823 58.200 -0.315 0.000 0.847 126 S CB 1.010 64.118 63.200 -0.153 0.000 1.169 126 S HN 0.749 nan 8.310 nan 0.000 0.501 127 S N 0.426 116.006 115.700 -0.201 0.000 2.400 127 S HA -0.182 4.288 4.470 -0.000 0.000 0.232 127 S C 1.282 175.782 174.600 -0.166 0.000 1.025 127 S CA 1.663 59.773 58.200 -0.150 0.000 0.993 127 S CB -0.973 62.186 63.200 -0.068 0.000 0.808 127 S HN 0.734 nan 8.310 nan 0.000 0.478 128 E N 1.860 121.963 120.200 -0.161 0.000 2.209 128 E HA -0.091 4.259 4.350 -0.000 0.000 0.196 128 E C 1.570 178.075 176.600 -0.159 0.000 0.993 128 E CA 1.357 57.680 56.400 -0.129 0.000 0.819 128 E CB -0.386 29.253 29.700 -0.102 0.000 0.745 128 E HN 0.621 nan 8.360 nan 0.000 0.477 129 D N -0.255 119.975 120.400 -0.284 0.000 2.269 129 D HA -0.022 4.618 4.640 -0.000 0.000 0.208 129 D C 0.804 176.995 176.300 -0.181 0.000 0.963 129 D CA 0.426 54.254 54.000 -0.287 0.000 0.864 129 D CB 0.153 40.605 40.800 -0.580 0.000 0.936 129 D HN 0.190 nan 8.370 nan 0.000 0.505 130 L N 0.000 121.113 121.223 -0.183 0.000 2.949 130 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 130 L CA 0.000 54.809 54.840 -0.052 0.000 0.813 130 L CB 0.000 42.043 42.059 -0.026 0.000 0.961 130 L HN 0.000 nan 8.230 nan 0.000 0.502