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 3chw_1_P DATA FIRST_RESID 1 DATA SEQUENCE AGWNAYIDNL MADGTCQDAA IVGYKDSPSV WAAVPGKTFV NITPAEVGVL DATA SEQUENCE VGKDRSSFYV NGLTLGGQKC SVIRDSLLQD GEFSMDLRTK STGGAPTFNV DATA SEQUENCE TVTKTDKTLV LLMGKEGVHG GLINKKCYEM ASHLRRSQY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.527 177.584 -0.095 0.000 1.274 1 A CA 0.000 51.943 52.037 -0.157 0.000 0.836 1 A CB 0.000 18.897 19.000 -0.172 0.000 0.831 2 G N -0.073 108.673 108.800 -0.089 0.000 2.580 2 G HA2 0.346 4.295 3.960 -0.017 0.000 0.225 2 G HA3 0.346 4.295 3.960 -0.017 0.000 0.225 2 G C 0.503 175.336 174.900 -0.111 0.000 1.521 2 G CA 0.253 45.248 45.100 -0.175 0.000 1.068 2 G HN 0.849 nan 8.290 nan 0.000 0.564 3 W N -0.351 120.997 121.300 0.080 0.000 2.518 3 W HA 0.052 4.702 4.660 -0.017 0.000 0.273 3 W C 2.520 179.146 176.519 0.179 0.000 1.247 3 W CA 0.234 57.653 57.345 0.122 0.000 1.288 3 W CB 0.081 29.599 29.460 0.097 0.000 1.107 3 W HN 0.260 nan 8.180 nan 0.000 0.586 4 N N 0.598 119.479 118.700 0.301 0.000 2.205 4 N HA -0.157 4.572 4.740 -0.017 0.000 0.186 4 N C 1.716 177.329 175.510 0.171 0.000 1.015 4 N CA 1.715 54.890 53.050 0.208 0.000 0.862 4 N CB -0.835 37.732 38.487 0.132 0.000 0.986 4 N HN 0.111 nan 8.380 nan 0.000 0.429 5 A N -0.696 122.212 122.820 0.147 0.000 2.067 5 A HA -0.107 4.203 4.320 -0.017 0.000 0.219 5 A C 1.752 179.355 177.584 0.032 0.000 1.158 5 A CA 0.803 52.872 52.037 0.055 0.000 0.661 5 A CB -0.606 18.387 19.000 -0.012 0.000 0.801 5 A HN 0.289 nan 8.150 nan 0.000 0.452 6 Y N -0.138 120.212 120.300 0.083 0.000 2.220 6 Y HA -0.118 4.421 4.550 -0.018 0.000 0.291 6 Y C 2.256 178.219 175.900 0.104 0.000 1.129 6 Y CA 1.060 59.230 58.100 0.118 0.000 1.161 6 Y CB -0.081 38.544 38.460 0.275 0.000 0.997 6 Y HN 0.194 nan 8.280 nan 0.000 0.522 7 I N 0.146 120.870 120.570 0.256 0.000 2.208 7 I HA -0.285 3.875 4.170 -0.017 0.000 0.245 7 I C 1.574 177.746 176.117 0.091 0.000 1.097 7 I CA 1.519 62.916 61.300 0.162 0.000 1.363 7 I CB -1.215 36.880 38.000 0.158 0.000 1.051 7 I HN 0.259 nan 8.210 nan 0.000 0.413 8 D N 0.200 120.638 120.400 0.063 0.000 2.224 8 D HA -0.153 4.477 4.640 -0.017 0.000 0.205 8 D C 1.954 178.249 176.300 -0.007 0.000 0.965 8 D CA 0.631 54.645 54.000 0.023 0.000 0.852 8 D CB -0.423 40.382 40.800 0.008 0.000 0.947 8 D HN 0.425 nan 8.370 nan 0.000 0.494 9 N N 0.808 119.489 118.700 -0.033 0.000 2.216 9 N HA -0.070 4.660 4.740 -0.017 0.000 0.183 9 N C 1.881 177.373 175.510 -0.030 0.000 1.017 9 N CA 0.352 53.359 53.050 -0.072 0.000 0.861 9 N CB 0.061 38.444 38.487 -0.173 0.000 0.986 9 N HN 0.185 nan 8.380 nan 0.000 0.428 10 L N 0.284 121.513 121.223 0.010 0.000 2.156 10 L HA 0.010 4.340 4.340 -0.017 0.000 0.208 10 L C 2.138 179.028 176.870 0.034 0.000 1.095 10 L CA 0.639 55.501 54.840 0.037 0.000 0.770 10 L CB -0.114 41.991 42.059 0.077 0.000 0.914 10 L HN 0.183 nan 8.230 nan 0.000 0.439 11 M N -1.218 118.401 119.600 0.030 0.000 2.502 11 M HA 0.077 4.547 4.480 -0.017 0.000 0.243 11 M C 2.353 178.659 176.300 0.011 0.000 1.130 11 M CA 0.565 55.879 55.300 0.024 0.000 1.055 11 M CB -0.762 31.853 32.600 0.026 0.000 1.457 11 M HN 0.183 nan 8.290 nan 0.000 0.488 12 A N 1.837 124.658 122.820 0.003 0.000 1.892 12 A HA -0.222 4.088 4.320 -0.017 0.000 0.218 12 A C 1.620 179.204 177.584 -0.001 0.000 1.188 12 A CA 2.463 54.497 52.037 -0.005 0.000 0.631 12 A CB -0.903 18.087 19.000 -0.017 0.000 0.822 12 A HN 0.584 nan 8.150 nan 0.000 0.447 13 D N -2.589 117.813 120.400 0.003 0.000 2.355 13 D HA 0.281 4.911 4.640 -0.017 0.000 0.218 13 D C 1.221 177.526 176.300 0.009 0.000 1.004 13 D CA 1.125 55.129 54.000 0.006 0.000 0.880 13 D CB -0.537 40.269 40.800 0.010 0.000 0.911 13 D HN 0.897 nan 8.370 nan 0.000 0.528 14 G N -0.147 108.658 108.800 0.009 0.000 2.179 14 G HA2 -0.379 3.571 3.960 -0.017 0.000 0.260 14 G HA3 -0.379 3.571 3.960 -0.017 0.000 0.260 14 G C 1.246 176.153 174.900 0.012 0.000 0.977 14 G CA 1.132 46.237 45.100 0.008 0.000 0.641 14 G HN 0.653 nan 8.290 nan 0.000 0.533 15 T N -2.890 111.676 114.554 0.019 0.000 2.995 15 T HA 0.248 4.588 4.350 -0.017 0.000 0.269 15 T C 1.235 175.948 174.700 0.023 0.000 1.091 15 T CA 1.255 63.371 62.100 0.028 0.000 1.128 15 T CB -0.056 68.835 68.868 0.039 0.000 0.891 15 T HN 0.659 nan 8.240 nan 0.000 0.492 16 C N 2.202 121.512 119.300 0.016 0.000 2.391 16 C HA 0.571 5.021 4.460 -0.017 0.000 0.339 16 C C 1.651 176.625 174.990 -0.026 0.000 1.205 16 C CA -0.770 58.253 59.018 0.008 0.000 1.937 16 C CB 1.644 29.407 27.740 0.038 0.000 2.341 16 C HN 0.725 nan 8.230 nan 0.000 0.516 17 Q N 0.593 120.348 119.800 -0.074 0.000 2.378 17 Q HA 0.253 4.582 4.340 -0.017 0.000 0.216 17 Q C -0.396 175.530 176.000 -0.123 0.000 0.892 17 Q CA 0.638 56.364 55.803 -0.129 0.000 0.931 17 Q CB 0.568 29.154 28.738 -0.253 0.000 1.086 17 Q HN 0.708 nan 8.270 nan 0.000 0.528 18 D N -0.434 119.919 120.400 -0.078 0.000 2.736 18 D HA 0.685 5.315 4.640 -0.017 0.000 0.223 18 D C -1.898 174.541 176.300 0.231 0.000 1.231 18 D CA -0.371 53.610 54.000 -0.030 0.000 0.818 18 D CB 2.386 42.970 40.800 -0.359 0.000 1.587 18 D HN 0.253 nan 8.370 nan 0.000 0.463 19 A N 0.661 123.673 122.820 0.319 0.000 2.594 19 A HA 0.931 5.241 4.320 -0.017 0.000 0.295 19 A C -1.646 176.088 177.584 0.249 0.000 1.071 19 A CA -0.069 52.140 52.037 0.287 0.000 0.685 19 A CB 1.726 20.819 19.000 0.156 0.000 1.285 19 A HN 0.897 nan 8.150 nan 0.000 0.405 20 A N 1.099 123.949 122.820 0.051 0.000 2.566 20 A HA 0.683 4.993 4.320 -0.017 0.000 0.297 20 A C -1.504 176.006 177.584 -0.124 0.000 1.059 20 A CA -0.366 51.655 52.037 -0.027 0.000 0.691 20 A CB 0.983 19.922 19.000 -0.102 0.000 1.282 20 A HN 0.809 nan 8.150 nan 0.000 0.401 21 I N 2.468 122.962 120.570 -0.127 0.000 2.355 21 I HA 0.458 4.618 4.170 -0.017 0.000 0.288 21 I C -0.703 175.135 176.117 -0.465 0.000 0.999 21 I CA -0.598 60.525 61.300 -0.295 0.000 1.163 21 I CB 1.120 38.936 38.000 -0.307 0.000 1.316 21 I HN 0.306 nan 8.210 nan 0.000 0.454 22 V N 5.053 124.611 119.914 -0.593 0.000 2.444 22 V HA 0.503 4.613 4.120 -0.017 0.000 0.294 22 V C 0.712 176.257 176.094 -0.914 0.000 1.022 22 V CA -0.773 61.126 62.300 -0.668 0.000 0.850 22 V CB 1.816 33.421 31.823 -0.363 0.000 0.992 22 V HN 0.898 nan 8.190 nan 0.000 0.426 23 G N 3.148 111.101 108.800 -1.413 0.000 2.343 23 G HA2 0.233 4.183 3.960 -0.017 0.000 0.254 23 G HA3 0.233 4.183 3.960 -0.017 0.000 0.254 23 G C 0.067 174.788 174.900 -0.297 0.000 1.277 23 G CA 0.081 44.612 45.100 -0.947 0.000 0.909 23 G HN 1.054 nan 8.290 nan 0.000 0.502 24 Y N 0.611 120.748 120.300 -0.272 0.000 2.467 24 Y HA 0.464 5.004 4.550 -0.016 0.000 0.250 24 Y C 0.720 176.577 175.900 -0.072 0.000 1.155 24 Y CA -0.927 57.081 58.100 -0.153 0.000 1.249 24 Y CB 0.274 38.643 38.460 -0.151 0.000 1.146 24 Y HN 0.102 nan 8.280 nan 0.000 0.524 25 K N 2.239 122.408 120.400 -0.386 0.000 2.118 25 K HA 0.146 4.455 4.320 -0.017 0.000 0.264 25 K C -0.024 176.528 176.600 -0.079 0.000 1.000 25 K CA 0.226 56.363 56.287 -0.250 0.000 0.929 25 K CB 0.726 33.062 32.500 -0.272 0.000 1.021 25 K HN 0.340 nan 8.250 nan 0.000 0.463 26 D N 0.171 120.544 120.400 -0.044 0.000 4.352 26 D HA -0.196 4.434 4.640 -0.017 0.000 0.135 26 D C -0.494 175.809 176.300 0.006 0.000 0.758 26 D CA 1.371 55.364 54.000 -0.012 0.000 1.133 26 D CB -0.867 39.930 40.800 -0.005 0.000 0.571 26 D HN 0.501 nan 8.370 nan 0.000 0.555 27 S N 3.148 118.859 115.700 0.018 0.000 2.423 27 S HA 0.465 4.925 4.470 -0.017 0.000 0.317 27 S C -2.303 172.322 174.600 0.042 0.000 1.065 27 S CA -0.919 57.297 58.200 0.027 0.000 1.111 27 S CB 1.756 64.973 63.200 0.028 0.000 0.968 27 S HN 0.131 nan 8.310 nan 0.000 0.474 28 P HA 0.296 nan 4.420 nan 0.000 0.275 28 P C -0.551 176.770 177.300 0.035 0.000 1.227 28 P CA -0.216 62.898 63.100 0.024 0.000 0.781 28 P CB 0.909 32.617 31.700 0.015 0.000 0.906 29 S N 1.160 116.883 115.700 0.038 0.000 2.547 29 S HA 0.359 4.819 4.470 -0.017 0.000 0.270 29 S C -0.769 173.851 174.600 0.034 0.000 1.150 29 S CA -0.910 57.334 58.200 0.074 0.000 0.850 29 S CB 1.369 64.658 63.200 0.148 0.000 1.118 29 S HN 0.333 nan 8.310 nan 0.000 0.461 30 V N 3.402 123.343 119.914 0.044 0.000 2.555 30 V HA 0.458 4.568 4.120 -0.017 0.000 0.286 30 V C 0.041 176.246 176.094 0.187 0.000 1.044 30 V CA -0.037 62.270 62.300 0.012 0.000 1.026 30 V CB 0.275 32.105 31.823 0.012 0.000 0.981 30 V HN 0.980 nan 8.190 nan 0.000 0.480 31 W N 4.579 125.782 121.300 -0.160 0.000 2.872 31 W HA 0.684 5.335 4.660 -0.016 0.000 0.266 31 W C 0.687 177.170 176.519 -0.059 0.000 1.276 31 W CA 0.154 57.383 57.345 -0.194 0.000 1.471 31 W CB -0.387 28.744 29.460 -0.549 0.000 1.071 31 W HN 0.996 nan 8.180 nan 0.000 0.619 32 A N -0.600 122.321 122.820 0.169 0.000 2.590 32 A HA 0.757 5.067 4.320 -0.017 0.000 0.294 32 A C -1.460 176.196 177.584 0.120 0.000 1.046 32 A CA -0.090 52.052 52.037 0.175 0.000 0.684 32 A CB 0.489 19.649 19.000 0.266 0.000 1.279 32 A HN 0.380 nan 8.150 nan 0.000 0.415 33 A N -0.174 122.719 122.820 0.123 0.000 2.590 33 A HA 0.729 5.038 4.320 -0.017 0.000 0.294 33 A C -0.663 176.983 177.584 0.104 0.000 1.046 33 A CA 0.145 52.254 52.037 0.120 0.000 0.684 33 A CB 0.335 19.405 19.000 0.117 0.000 1.279 33 A HN 2.429 nan 8.150 nan 0.000 0.415 34 V N 1.448 121.422 119.914 0.099 0.000 2.508 34 V HA 0.618 4.728 4.120 -0.017 0.000 0.281 34 V C -2.451 173.666 176.094 0.039 0.000 1.041 34 V CA -1.348 60.988 62.300 0.061 0.000 1.016 34 V CB 0.688 32.536 31.823 0.041 0.000 0.984 34 V HN 0.679 nan 8.190 nan 0.000 0.478 35 P HA 0.426 nan 4.420 nan 0.000 0.275 35 P C 0.702 178.004 177.300 0.003 0.000 1.227 35 P CA 1.039 64.152 63.100 0.022 0.000 0.781 35 P CB 1.162 32.877 31.700 0.025 0.000 0.906 36 G N 0.645 109.444 108.800 -0.002 0.000 2.143 36 G HA2 -0.198 3.751 3.960 -0.017 0.000 0.249 36 G HA3 -0.198 3.751 3.960 -0.017 0.000 0.249 36 G C 0.353 175.230 174.900 -0.038 0.000 0.981 36 G CA 0.121 45.211 45.100 -0.016 0.000 0.665 36 G HN 0.515 nan 8.290 nan 0.000 0.528 37 K N -1.232 119.139 120.400 -0.049 0.000 2.092 37 K HA 0.686 4.996 4.320 -0.017 0.000 0.256 37 K C 1.551 178.085 176.600 -0.110 0.000 1.041 37 K CA 0.270 56.496 56.287 -0.102 0.000 1.070 37 K CB -0.488 31.930 32.500 -0.138 0.000 1.707 37 K HN 0.018 nan 8.250 nan 0.000 0.750 38 T N 0.373 114.802 114.554 -0.209 0.000 3.021 38 T HA 0.071 4.411 4.350 -0.017 0.000 0.245 38 T C 1.794 176.468 174.700 -0.042 0.000 1.028 38 T CA 0.673 62.667 62.100 -0.176 0.000 1.139 38 T CB -0.190 68.509 68.868 -0.281 0.000 0.884 38 T HN 0.151 nan 8.240 nan 0.000 0.457 39 F N 1.585 121.522 119.950 -0.022 0.000 2.171 39 F HA 0.030 4.548 4.527 -0.016 0.000 0.300 39 F C 2.482 178.271 175.800 -0.018 0.000 1.090 39 F CA -0.598 57.387 58.000 -0.024 0.000 1.293 39 F CB -1.340 37.643 39.000 -0.028 0.000 1.013 39 F HN -0.034 nan 8.300 nan 0.000 0.486 40 V N 0.708 120.718 119.914 0.160 0.000 2.764 40 V HA -0.300 3.810 4.120 -0.017 0.000 0.261 40 V C 0.860 176.996 176.094 0.069 0.000 1.108 40 V CA 2.165 64.522 62.300 0.094 0.000 1.129 40 V CB -0.853 31.009 31.823 0.064 0.000 0.701 40 V HN 0.411 nan 8.190 nan 0.000 0.495 41 N N -0.369 118.372 118.700 0.068 0.000 2.234 41 N HA 0.298 5.028 4.740 -0.017 0.000 0.227 41 N C 0.201 175.742 175.510 0.051 0.000 1.151 41 N CA -0.070 53.010 53.050 0.049 0.000 0.865 41 N CB 0.255 38.761 38.487 0.033 0.000 1.066 41 N HN 0.673 nan 8.380 nan 0.000 0.515 42 I N -0.866 119.743 120.570 0.064 0.000 2.836 42 I HA 0.237 4.397 4.170 -0.017 0.000 0.285 42 I C 0.638 176.769 176.117 0.024 0.000 1.174 42 I CA -0.370 60.957 61.300 0.045 0.000 1.405 42 I CB 0.641 38.660 38.000 0.031 0.000 1.385 42 I HN -0.101 nan 8.210 nan 0.000 0.594 43 T N 0.629 115.194 114.554 0.017 0.000 2.950 43 T HA 0.541 4.880 4.350 -0.017 0.000 0.288 43 T C -2.063 172.642 174.700 0.008 0.000 1.035 43 T CA -1.915 60.194 62.100 0.014 0.000 1.028 43 T CB 1.641 70.519 68.868 0.017 0.000 1.109 43 T HN 0.427 nan 8.240 nan 0.000 0.514 44 P HA 0.011 nan 4.420 nan 0.000 0.218 44 P C 1.567 178.873 177.300 0.011 0.000 1.149 44 P CA 1.210 64.317 63.100 0.011 0.000 0.817 44 P CB -0.224 31.485 31.700 0.016 0.000 0.785 45 A N 0.158 122.985 122.820 0.012 0.000 1.858 45 A HA -0.234 4.076 4.320 -0.017 0.000 0.216 45 A C 2.151 179.742 177.584 0.011 0.000 1.190 45 A CA 1.633 53.677 52.037 0.012 0.000 0.617 45 A CB -1.236 17.772 19.000 0.013 0.000 0.827 45 A HN 0.152 nan 8.150 nan 0.000 0.443 46 E N -0.339 119.866 120.200 0.009 0.000 2.070 46 E HA -0.180 4.159 4.350 -0.017 0.000 0.197 46 E C 1.987 178.580 176.600 -0.012 0.000 1.004 46 E CA 1.553 57.955 56.400 0.004 0.000 0.805 46 E CB -0.398 29.306 29.700 0.007 0.000 0.744 46 E HN 0.389 nan 8.360 nan 0.000 0.451 47 V N 0.744 120.647 119.914 -0.019 0.000 2.332 47 V HA -0.217 3.893 4.120 -0.017 0.000 0.248 47 V C 2.322 178.404 176.094 -0.020 0.000 1.055 47 V CA 2.025 64.304 62.300 -0.034 0.000 1.038 47 V CB -0.878 30.930 31.823 -0.024 0.000 0.651 47 V HN 0.438 nan 8.190 nan 0.000 0.450 48 G N -0.836 107.966 108.800 0.004 0.000 2.448 48 G HA2 -0.134 3.816 3.960 -0.017 0.000 0.218 48 G HA3 -0.134 3.816 3.960 -0.017 0.000 0.218 48 G C 1.627 176.538 174.900 0.019 0.000 1.135 48 G CA 0.924 46.033 45.100 0.014 0.000 0.784 48 G HN 0.363 nan 8.290 nan 0.000 0.543 49 V N 1.033 120.963 119.914 0.027 0.000 2.261 49 V HA -0.162 3.948 4.120 -0.017 0.000 0.246 49 V C 2.929 179.080 176.094 0.096 0.000 1.047 49 V CA 1.618 63.959 62.300 0.068 0.000 1.015 49 V CB -0.488 31.381 31.823 0.077 0.000 0.642 49 V HN 0.369 nan 8.190 nan 0.000 0.446 50 L N 0.446 121.677 121.223 0.013 0.000 2.021 50 L HA -0.187 4.142 4.340 -0.017 0.000 0.215 50 L C 2.204 179.053 176.870 -0.036 0.000 1.074 50 L CA 2.135 56.947 54.840 -0.047 0.000 0.760 50 L CB -0.667 41.319 42.059 -0.122 0.000 0.889 50 L HN 0.515 nan 8.230 nan 0.000 0.433 51 V N -3.984 115.897 119.914 -0.056 0.000 3.621 51 V HA 0.384 4.494 4.120 -0.017 0.000 0.285 51 V C 1.059 177.145 176.094 -0.012 0.000 1.346 51 V CA 0.058 62.309 62.300 -0.083 0.000 1.104 51 V CB -0.632 31.081 31.823 -0.184 0.000 0.913 51 V HN 0.175 nan 8.190 nan 0.000 0.432 52 G N -0.131 108.679 108.800 0.017 0.000 2.588 52 G HA2 0.263 4.213 3.960 -0.017 0.000 0.281 52 G HA3 0.263 4.213 3.960 -0.017 0.000 0.281 52 G C 0.537 175.437 174.900 0.001 0.000 1.236 52 G CA -0.118 44.990 45.100 0.013 0.000 0.969 52 G HN 0.175 nan 8.290 nan 0.000 0.504 53 K N -0.840 119.552 120.400 -0.014 0.000 2.155 53 K HA -0.067 4.243 4.320 -0.017 0.000 0.203 53 K C 0.165 176.727 176.600 -0.064 0.000 1.052 53 K CA 0.379 56.651 56.287 -0.025 0.000 0.948 53 K CB 0.004 32.492 32.500 -0.019 0.000 0.728 53 K HN 0.436 nan 8.250 nan 0.000 0.448 54 D N 1.579 121.918 120.400 -0.101 0.000 2.374 54 D HA 0.011 4.641 4.640 -0.017 0.000 0.240 54 D C -0.143 175.928 176.300 -0.382 0.000 1.229 54 D CA -0.002 53.884 54.000 -0.190 0.000 0.895 54 D CB 0.489 41.183 40.800 -0.178 0.000 1.046 54 D HN 0.006 nan 8.370 nan 0.000 0.498 55 R N 2.435 122.715 120.500 -0.368 0.000 2.696 55 R HA 0.121 4.451 4.340 -0.017 0.000 0.355 55 R C 0.865 176.821 176.300 -0.573 0.000 1.138 55 R CA -0.103 55.666 56.100 -0.552 0.000 1.059 55 R CB -0.240 30.009 30.300 -0.085 0.000 1.380 55 R HN 0.374 nan 8.270 nan 0.000 0.578 56 S N -2.257 113.107 115.700 -0.560 0.000 2.691 56 S HA 0.083 4.543 4.470 -0.017 0.000 0.258 56 S C 1.546 175.954 174.600 -0.320 0.000 1.078 56 S CA -0.039 58.008 58.200 -0.255 0.000 1.000 56 S CB 0.297 63.471 63.200 -0.044 0.000 0.942 56 S HN 0.033 nan 8.310 nan 0.000 0.521 57 S N 2.501 117.954 115.700 -0.412 0.000 2.382 57 S HA 0.009 4.469 4.470 -0.017 0.000 0.228 57 S C 1.418 175.941 174.600 -0.128 0.000 1.027 57 S CA 1.701 59.777 58.200 -0.206 0.000 0.991 57 S CB -0.682 62.415 63.200 -0.172 0.000 0.823 57 S HN 0.787 nan 8.310 nan 0.000 0.469 58 F N 0.275 120.128 119.950 -0.163 0.000 2.494 58 F HA 0.024 4.541 4.527 -0.017 0.000 0.298 58 F C 1.490 177.177 175.800 -0.189 0.000 1.106 58 F CA -0.108 57.777 58.000 -0.193 0.000 1.452 58 F CB -1.606 37.260 39.000 -0.224 0.000 1.085 58 F HN 0.150 nan 8.300 nan 0.000 0.569 59 Y N 1.479 121.965 120.300 0.309 0.000 2.109 59 Y HA -0.109 4.430 4.550 -0.020 0.000 0.285 59 Y C 2.825 178.784 175.900 0.099 0.000 1.131 59 Y CA 1.735 59.947 58.100 0.186 0.000 1.121 59 Y CB -1.313 37.227 38.460 0.132 0.000 0.987 59 Y HN 0.085 nan 8.280 nan 0.000 0.495 60 V N -1.661 118.378 119.914 0.209 0.000 2.667 60 V HA -0.150 3.960 4.120 -0.017 0.000 0.252 60 V C 1.101 177.248 176.094 0.087 0.000 1.065 60 V CA 2.197 64.568 62.300 0.119 0.000 1.083 60 V CB -0.795 31.077 31.823 0.081 0.000 0.692 60 V HN 0.408 nan 8.190 nan 0.000 0.468 61 N N 0.492 119.244 118.700 0.086 0.000 2.356 61 N HA 0.427 5.157 4.740 -0.017 0.000 0.178 61 N C 1.068 176.618 175.510 0.067 0.000 1.075 61 N CA 0.451 53.539 53.050 0.064 0.000 0.889 61 N CB 0.497 39.013 38.487 0.049 0.000 0.999 61 N HN 0.768 nan 8.380 nan 0.000 0.464 62 G N 1.018 109.869 108.800 0.086 0.000 2.752 62 G HA2 -0.166 3.784 3.960 -0.017 0.000 0.234 62 G HA3 -0.166 3.784 3.960 -0.017 0.000 0.234 62 G C -0.822 174.115 174.900 0.062 0.000 1.367 62 G CA 0.069 45.206 45.100 0.061 0.000 0.879 62 G HN 0.285 nan 8.290 nan 0.000 0.563 63 L N -3.703 117.533 121.223 0.021 0.000 2.630 63 L HA 1.011 5.341 4.340 -0.017 0.000 0.258 63 L C 0.267 177.142 176.870 0.008 0.000 1.072 63 L CA -0.059 54.792 54.840 0.018 0.000 0.885 63 L CB 1.342 43.392 42.059 -0.015 0.000 1.502 63 L HN 1.849 nan 8.230 nan 0.000 0.406 64 T N -1.066 113.497 114.554 0.014 0.000 2.924 64 T HA 0.872 5.211 4.350 -0.017 0.000 0.291 64 T C -0.833 173.885 174.700 0.030 0.000 1.045 64 T CA -0.671 61.442 62.100 0.022 0.000 1.015 64 T CB 1.453 70.336 68.868 0.025 0.000 1.103 64 T HN 0.738 nan 8.240 nan 0.000 0.496 65 L N 1.790 123.047 121.223 0.056 0.000 2.441 65 L HA 0.607 4.936 4.340 -0.017 0.000 0.270 65 L C 1.081 178.011 176.870 0.100 0.000 0.973 65 L CA -0.780 54.119 54.840 0.099 0.000 0.842 65 L CB 1.677 43.852 42.059 0.194 0.000 1.239 65 L HN 1.202 nan 8.230 nan 0.000 0.406 66 G N 1.863 110.713 108.800 0.085 0.000 2.321 66 G HA2 -0.137 3.813 3.960 -0.017 0.000 0.287 66 G HA3 -0.137 3.813 3.960 -0.017 0.000 0.287 66 G C 1.027 175.946 174.900 0.031 0.000 1.018 66 G CA 0.809 45.944 45.100 0.058 0.000 0.855 66 G HN 1.402 nan 8.290 nan 0.000 0.507 67 G N -1.638 107.180 108.800 0.030 0.000 2.267 67 G HA2 -0.203 3.747 3.960 -0.017 0.000 0.257 67 G HA3 -0.203 3.747 3.960 -0.017 0.000 0.257 67 G C 0.500 175.412 174.900 0.019 0.000 0.998 67 G CA 1.200 46.313 45.100 0.021 0.000 0.620 67 G HN 1.777 nan 8.290 nan 0.000 0.529 68 Q N 1.627 121.439 119.800 0.020 0.000 2.293 68 Q HA 0.555 4.885 4.340 -0.017 0.000 0.263 68 Q C 0.337 176.355 176.000 0.030 0.000 1.002 68 Q CA 0.136 55.951 55.803 0.020 0.000 0.910 68 Q CB 0.335 29.076 28.738 0.005 0.000 1.185 68 Q HN 0.424 nan 8.270 nan 0.000 0.401 69 K N 3.092 123.507 120.400 0.026 0.000 2.368 69 K HA 0.318 4.628 4.320 -0.017 0.000 0.282 69 K C -0.987 175.629 176.600 0.027 0.000 1.035 69 K CA -0.228 56.074 56.287 0.024 0.000 0.973 69 K CB 0.474 32.987 32.500 0.020 0.000 0.957 69 K HN 0.688 nan 8.250 nan 0.000 0.474 70 C N 1.306 120.618 119.300 0.020 0.000 2.802 70 C HA 0.417 4.867 4.460 -0.017 0.000 0.307 70 C C 0.039 175.030 174.990 0.002 0.000 1.222 70 C CA -0.953 58.074 59.018 0.016 0.000 1.580 70 C CB 1.931 29.683 27.740 0.019 0.000 2.119 70 C HN 0.678 nan 8.230 nan 0.000 0.479 71 S N 0.768 116.471 115.700 0.004 0.000 2.508 71 S HA 0.567 5.027 4.470 -0.017 0.000 0.284 71 S C -0.288 174.308 174.600 -0.007 0.000 1.192 71 S CA -0.377 57.830 58.200 0.012 0.000 1.070 71 S CB 0.910 64.127 63.200 0.028 0.000 1.004 71 S HN 0.507 nan 8.310 nan 0.000 0.493 72 V N 6.164 126.073 119.914 -0.008 0.000 2.470 72 V HA 0.204 4.313 4.120 -0.017 0.000 0.276 72 V C 0.866 177.023 176.094 0.105 0.000 1.040 72 V CA 0.184 62.471 62.300 -0.021 0.000 1.008 72 V CB 0.289 32.010 31.823 -0.169 0.000 0.990 72 V HN 0.848 nan 8.190 nan 0.000 0.477 73 I N 3.441 124.044 120.570 0.055 0.000 2.499 73 I HA 0.203 4.362 4.170 -0.017 0.000 0.243 73 I C 0.985 177.147 176.117 0.076 0.000 1.085 73 I CA 0.626 61.960 61.300 0.057 0.000 1.422 73 I CB 0.097 38.104 38.000 0.012 0.000 1.165 73 I HN 0.488 nan 8.210 nan 0.000 0.440 74 R N 1.197 121.730 120.500 0.054 0.000 2.561 74 R HA 0.358 4.688 4.340 -0.017 0.000 0.297 74 R C -1.435 174.899 176.300 0.058 0.000 0.969 74 R CA -0.623 55.513 56.100 0.061 0.000 0.879 74 R CB 2.200 32.513 30.300 0.022 0.000 1.178 74 R HN -0.063 nan 8.270 nan 0.000 0.445 75 D N 0.687 121.154 120.400 0.112 0.000 2.461 75 D HA 0.229 4.858 4.640 -0.017 0.000 0.240 75 D C -0.466 175.876 176.300 0.070 0.000 1.094 75 D CA -0.166 53.887 54.000 0.088 0.000 0.868 75 D CB 1.266 42.178 40.800 0.187 0.000 1.062 75 D HN 0.330 nan 8.370 nan 0.000 0.530 76 S N 2.793 118.511 115.700 0.030 0.000 2.937 76 S HA 0.054 4.514 4.470 -0.017 0.000 0.252 76 S C 1.313 175.916 174.600 0.005 0.000 1.022 76 S CA -0.378 57.827 58.200 0.007 0.000 1.079 76 S CB 0.179 63.368 63.200 -0.018 0.000 1.035 76 S HN 0.438 nan 8.310 nan 0.000 0.594 77 L N 1.734 122.968 121.223 0.019 0.000 2.043 77 L HA 0.023 4.353 4.340 -0.017 0.000 0.212 77 L C 1.428 178.327 176.870 0.047 0.000 1.075 77 L CA 2.061 56.915 54.840 0.024 0.000 0.752 77 L CB -0.320 41.725 42.059 -0.022 0.000 0.891 77 L HN 0.408 nan 8.230 nan 0.000 0.432 78 L N -1.354 119.889 121.223 0.034 0.000 2.592 78 L HA 0.092 4.422 4.340 -0.017 0.000 0.227 78 L C 0.256 177.143 176.870 0.028 0.000 1.127 78 L CA -0.378 54.489 54.840 0.045 0.000 0.884 78 L CB -0.297 41.783 42.059 0.035 0.000 1.065 78 L HN 0.196 nan 8.230 nan 0.000 0.457 79 Q N 0.504 120.282 119.800 -0.038 0.000 2.243 79 Q HA 0.175 4.505 4.340 -0.017 0.000 0.252 79 Q C -0.489 175.312 176.000 -0.332 0.000 0.909 79 Q CA -0.220 55.510 55.803 -0.122 0.000 0.922 79 Q CB 1.240 29.905 28.738 -0.120 0.000 1.215 79 Q HN -0.030 nan 8.270 nan 0.000 0.427 80 D N 0.598 120.853 120.400 -0.243 0.000 2.455 80 D HA 0.323 4.953 4.640 -0.017 0.000 0.241 80 D C 1.061 176.992 176.300 -0.615 0.000 1.138 80 D CA 1.767 55.568 54.000 -0.332 0.000 0.877 80 D CB 0.451 41.233 40.800 -0.030 0.000 1.187 80 D HN 0.596 nan 8.370 nan 0.000 0.451 81 G N 3.154 111.345 108.800 -1.016 0.000 2.363 81 G HA2 -0.378 3.572 3.960 -0.017 0.000 0.238 81 G HA3 -0.378 3.572 3.960 -0.017 0.000 0.238 81 G C 1.038 175.635 174.900 -0.505 0.000 1.062 81 G CA 0.748 45.540 45.100 -0.513 0.000 0.629 81 G HN 0.571 nan 8.290 nan 0.000 0.514 82 E N -0.818 118.939 120.200 -0.737 0.000 2.152 82 E HA 0.451 4.790 4.350 -0.017 0.000 0.195 82 E C 0.898 177.507 176.600 0.016 0.000 0.934 82 E CA 0.128 56.397 56.400 -0.219 0.000 0.869 82 E CB -0.047 29.560 29.700 -0.155 0.000 0.842 82 E HN 0.691 nan 8.360 nan 0.000 0.472 83 F N 1.095 121.110 119.950 0.108 0.000 3.067 83 F HA -0.245 4.272 4.527 -0.018 0.000 0.279 83 F C -0.181 175.645 175.800 0.043 0.000 0.945 83 F CA 0.571 58.603 58.000 0.053 0.000 0.948 83 F CB -2.523 36.493 39.000 0.027 0.000 0.898 83 F HN -0.010 nan 8.300 nan 0.000 0.746 84 S N -0.196 115.594 115.700 0.150 0.000 2.564 84 S HA 0.844 5.303 4.470 -0.017 0.000 0.274 84 S C -0.808 173.808 174.600 0.027 0.000 1.124 84 S CA -0.902 57.358 58.200 0.100 0.000 0.869 84 S CB 2.861 66.153 63.200 0.153 0.000 1.105 84 S HN 0.465 nan 8.310 nan 0.000 0.472 85 M N 2.397 121.992 119.600 -0.009 0.000 2.326 85 M HA 0.503 4.972 4.480 -0.017 0.000 0.306 85 M C -2.136 174.138 176.300 -0.043 0.000 1.054 85 M CA -0.303 54.968 55.300 -0.048 0.000 0.922 85 M CB 1.742 34.272 32.600 -0.116 0.000 1.632 85 M HN 0.771 nan 8.290 nan 0.000 0.436 86 D N 5.354 125.732 120.400 -0.036 0.000 2.192 86 D HA 0.647 5.277 4.640 -0.017 0.000 0.246 86 D C -1.206 175.071 176.300 -0.037 0.000 1.042 86 D CA -0.165 53.818 54.000 -0.029 0.000 0.847 86 D CB 2.250 43.036 40.800 -0.022 0.000 1.186 86 D HN 0.442 nan 8.370 nan 0.000 0.461 87 L N 1.121 122.328 121.223 -0.026 0.000 2.376 87 L HA 0.542 4.872 4.340 -0.017 0.000 0.258 87 L C -0.244 176.629 176.870 0.004 0.000 1.013 87 L CA -0.902 53.925 54.840 -0.020 0.000 0.822 87 L CB 1.981 44.022 42.059 -0.031 0.000 1.388 87 L HN 0.137 nan 8.230 nan 0.000 0.413 88 R N -0.051 120.452 120.500 0.005 0.000 2.534 88 R HA 0.634 4.964 4.340 -0.017 0.000 0.301 88 R C -0.502 175.810 176.300 0.020 0.000 0.961 88 R CA -0.345 55.763 56.100 0.013 0.000 0.871 88 R CB 1.551 31.845 30.300 -0.009 0.000 1.170 88 R HN 0.820 nan 8.270 nan 0.000 0.446 89 T N 0.722 115.302 114.554 0.043 0.000 2.855 89 T HA 0.190 4.530 4.350 -0.017 0.000 0.314 89 T C -0.055 174.645 174.700 0.000 0.000 1.077 89 T CA -0.278 61.848 62.100 0.043 0.000 1.095 89 T CB 0.584 69.516 68.868 0.107 0.000 0.987 89 T HN 0.474 nan 8.240 nan 0.000 0.546 90 K N 1.018 121.422 120.400 0.007 0.000 2.156 90 K HA 0.603 4.912 4.320 -0.017 0.000 0.254 90 K C -0.049 176.546 176.600 -0.009 0.000 0.950 90 K CA -0.796 55.486 56.287 -0.007 0.000 0.849 90 K CB 1.760 34.262 32.500 0.003 0.000 1.100 90 K HN 0.899 nan 8.250 nan 0.000 0.434 91 S N -0.268 115.418 115.700 -0.023 0.000 2.697 91 S HA 0.588 5.048 4.470 -0.017 0.000 0.289 91 S C -0.563 174.028 174.600 -0.015 0.000 1.149 91 S CA -0.768 57.420 58.200 -0.020 0.000 0.850 91 S CB 1.660 64.833 63.200 -0.045 0.000 1.151 91 S HN 0.588 nan 8.310 nan 0.000 0.491 92 T N -2.511 112.037 114.554 -0.009 0.000 2.924 92 T HA 0.720 5.060 4.350 -0.017 0.000 0.291 92 T C 0.981 175.675 174.700 -0.009 0.000 1.045 92 T CA -0.186 61.910 62.100 -0.007 0.000 1.015 92 T CB 0.701 69.568 68.868 -0.001 0.000 1.103 92 T HN 2.324 nan 8.240 nan 0.000 0.496 93 G N -0.015 108.779 108.800 -0.009 0.000 2.225 93 G HA2 0.137 4.087 3.960 -0.017 0.000 0.267 93 G HA3 0.137 4.087 3.960 -0.017 0.000 0.267 93 G C 1.187 176.080 174.900 -0.012 0.000 1.024 93 G CA 0.659 45.754 45.100 -0.008 0.000 0.784 93 G HN 2.423 nan 8.290 nan 0.000 0.507 94 G N -1.845 106.943 108.800 -0.020 0.000 2.162 94 G HA2 0.139 4.089 3.960 -0.017 0.000 0.260 94 G HA3 0.139 4.089 3.960 -0.017 0.000 0.260 94 G C 0.920 175.798 174.900 -0.036 0.000 0.976 94 G CA 1.179 46.263 45.100 -0.028 0.000 0.655 94 G HN 2.344 nan 8.290 nan 0.000 0.533 95 A N 0.848 123.649 122.820 -0.033 0.000 2.498 95 A HA 0.584 4.894 4.320 -0.017 0.000 0.239 95 A C -1.068 176.456 177.584 -0.100 0.000 1.068 95 A CA -0.283 51.731 52.037 -0.037 0.000 0.766 95 A CB 0.063 19.058 19.000 -0.009 0.000 1.003 95 A HN 0.254 nan 8.150 nan 0.000 0.497 96 P HA 0.130 nan 4.420 nan 0.000 0.264 96 P C 0.244 177.139 177.300 -0.676 0.000 1.183 96 P CA 0.383 63.279 63.100 -0.340 0.000 0.763 96 P CB 0.308 31.844 31.700 -0.273 0.000 0.807 97 T N 0.081 114.220 114.554 -0.691 0.000 2.944 97 T HA 0.762 5.101 4.350 -0.017 0.000 0.284 97 T C -0.554 173.567 174.700 -0.964 0.000 1.010 97 T CA -0.530 61.110 62.100 -0.767 0.000 1.025 97 T CB 0.620 69.310 68.868 -0.297 0.000 1.079 97 T HN 0.123 nan 8.240 nan 0.000 0.516 98 F N -0.269 119.673 119.950 -0.014 0.000 2.599 98 F HA 0.521 5.050 4.527 0.002 0.000 0.311 98 F C 0.033 175.827 175.800 -0.011 0.000 1.076 98 F CA -1.324 56.668 58.000 -0.013 0.000 0.937 98 F CB 1.601 40.588 39.000 -0.022 0.000 1.282 98 F HN 0.506 nan 8.300 nan 0.000 0.460 99 N N 0.218 119.020 118.700 0.170 0.000 2.518 99 N HA 0.676 5.405 4.740 -0.017 0.000 0.283 99 N C -1.398 174.173 175.510 0.101 0.000 1.119 99 N CA -0.335 52.763 53.050 0.080 0.000 0.983 99 N CB 1.538 40.030 38.487 0.008 0.000 1.139 99 N HN 0.308 nan 8.380 nan 0.000 0.465 100 V N 0.937 120.899 119.914 0.079 0.000 2.709 100 V HA 0.507 4.617 4.120 -0.017 0.000 0.308 100 V C -0.393 175.729 176.094 0.046 0.000 1.062 100 V CA -0.661 61.702 62.300 0.104 0.000 0.901 100 V CB 2.146 34.062 31.823 0.156 0.000 1.003 100 V HN 0.648 nan 8.190 nan 0.000 0.425 101 T N 3.413 117.992 114.554 0.042 0.000 2.824 101 T HA 0.596 4.936 4.350 -0.017 0.000 0.282 101 T C -0.531 174.144 174.700 -0.043 0.000 0.993 101 T CA -0.399 61.704 62.100 0.005 0.000 0.967 101 T CB 1.656 70.540 68.868 0.028 0.000 0.960 101 T HN 0.378 nan 8.240 nan 0.000 0.441 102 V N 4.024 123.897 119.914 -0.070 0.000 2.394 102 V HA 0.638 4.748 4.120 -0.017 0.000 0.282 102 V C 0.584 176.642 176.094 -0.060 0.000 1.031 102 V CA -0.869 61.363 62.300 -0.114 0.000 0.881 102 V CB 1.344 33.073 31.823 -0.157 0.000 0.982 102 V HN 1.078 nan 8.190 nan 0.000 0.451 103 T N 1.608 116.126 114.554 -0.061 0.000 2.856 103 T HA 0.647 4.987 4.350 -0.017 0.000 0.283 103 T C -0.715 173.941 174.700 -0.073 0.000 1.008 103 T CA -0.894 61.198 62.100 -0.013 0.000 0.997 103 T CB 2.018 70.904 68.868 0.031 0.000 0.992 103 T HN 0.636 nan 8.240 nan 0.000 0.454 104 K N 1.807 122.184 120.400 -0.039 0.000 2.244 104 K HA 0.588 4.898 4.320 -0.017 0.000 0.260 104 K C 0.108 176.640 176.600 -0.113 0.000 0.951 104 K CA -0.558 55.665 56.287 -0.106 0.000 0.826 104 K CB 1.475 33.895 32.500 -0.133 0.000 1.108 104 K HN 0.971 nan 8.250 nan 0.000 0.433 105 T N -0.569 113.942 114.554 -0.072 0.000 2.768 105 T HA 0.238 4.578 4.350 -0.017 0.000 0.268 105 T C 0.684 175.418 174.700 0.057 0.000 0.969 105 T CA -0.464 61.586 62.100 -0.083 0.000 1.008 105 T CB 0.597 69.423 68.868 -0.070 0.000 1.371 105 T HN 0.498 nan 8.240 nan 0.000 0.587 106 D N 0.416 120.825 120.400 0.014 0.000 2.123 106 D HA -0.044 4.586 4.640 -0.017 0.000 0.196 106 D C 1.575 177.869 176.300 -0.010 0.000 0.992 106 D CA 1.445 55.457 54.000 0.021 0.000 0.833 106 D CB 0.027 40.809 40.800 -0.029 0.000 0.954 106 D HN 0.609 nan 8.370 nan 0.000 0.455 107 K N -0.757 119.629 120.400 -0.023 0.000 2.474 107 K HA 0.097 4.407 4.320 -0.017 0.000 0.204 107 K C 0.701 177.156 176.600 -0.242 0.000 1.220 107 K CA 0.160 56.335 56.287 -0.186 0.000 0.966 107 K CB 1.343 33.848 32.500 0.010 0.000 1.049 107 K HN 0.120 nan 8.250 nan 0.000 0.554 108 T N -1.264 113.253 114.554 -0.062 0.000 2.924 108 T HA 0.597 4.937 4.350 -0.017 0.000 0.291 108 T C -0.544 174.108 174.700 -0.080 0.000 1.045 108 T CA -0.920 61.038 62.100 -0.236 0.000 1.015 108 T CB 1.314 69.884 68.868 -0.498 0.000 1.103 108 T HN -0.086 nan 8.240 nan 0.000 0.496 109 L N 2.101 123.192 121.223 -0.219 0.000 2.307 109 L HA 0.664 4.994 4.340 -0.017 0.000 0.284 109 L C -0.586 176.124 176.870 -0.268 0.000 1.023 109 L CA -1.317 53.377 54.840 -0.244 0.000 0.810 109 L CB 1.950 43.849 42.059 -0.267 0.000 1.231 109 L HN 0.494 nan 8.230 nan 0.000 0.423 110 V N 4.574 124.366 119.914 -0.204 0.000 2.398 110 V HA 0.454 4.564 4.120 -0.017 0.000 0.286 110 V C -0.233 175.733 176.094 -0.213 0.000 1.026 110 V CA -0.486 61.708 62.300 -0.177 0.000 0.868 110 V CB 1.640 33.413 31.823 -0.083 0.000 0.982 110 V HN 0.432 nan 8.190 nan 0.000 0.443 111 L N 6.249 127.284 121.223 -0.312 0.000 2.381 111 L HA 0.660 4.990 4.340 -0.017 0.000 0.274 111 L C -0.567 176.098 176.870 -0.342 0.000 0.988 111 L CA -0.036 54.495 54.840 -0.516 0.000 0.824 111 L CB 1.780 43.187 42.059 -1.087 0.000 1.263 111 L HN 0.432 nan 8.230 nan 0.000 0.410 112 L N 3.653 124.835 121.223 -0.068 0.000 2.408 112 L HA 0.664 4.994 4.340 -0.017 0.000 0.268 112 L C -0.877 176.187 176.870 0.324 0.000 0.986 112 L CA -0.473 54.478 54.840 0.185 0.000 0.820 112 L CB 2.376 44.492 42.059 0.096 0.000 1.303 112 L HN 0.674 nan 8.230 nan 0.000 0.411 113 M N 2.180 121.969 119.600 0.316 0.000 2.253 113 M HA 0.528 4.998 4.480 -0.017 0.000 0.314 113 M C -0.074 176.247 176.300 0.035 0.000 1.019 113 M CA -0.438 54.943 55.300 0.134 0.000 0.932 113 M CB 1.838 34.401 32.600 -0.062 0.000 1.606 113 M HN 0.643 nan 8.290 nan 0.000 0.430 114 G N 3.983 112.819 108.800 0.059 0.000 2.483 114 G HA2 0.240 4.190 3.960 -0.017 0.000 0.248 114 G HA3 0.240 4.190 3.960 -0.017 0.000 0.248 114 G C -0.474 174.434 174.900 0.013 0.000 1.248 114 G CA -0.484 44.650 45.100 0.056 0.000 0.838 114 G HN 0.776 nan 8.290 nan 0.000 0.566 115 K N 0.143 120.547 120.400 0.008 0.000 2.156 115 K HA 0.060 4.370 4.320 -0.017 0.000 0.242 115 K C 0.709 177.434 176.600 0.209 0.000 1.033 115 K CA -0.077 56.219 56.287 0.014 0.000 0.878 115 K CB 0.562 33.069 32.500 0.010 0.000 1.057 115 K HN 0.638 nan 8.250 nan 0.000 0.505 116 E N -0.039 120.334 120.200 0.287 0.000 2.415 116 E HA -0.045 4.295 4.350 -0.017 0.000 0.263 116 E C 0.485 177.178 176.600 0.154 0.000 0.995 116 E CA 0.763 57.348 56.400 0.308 0.000 0.915 116 E CB 0.184 30.039 29.700 0.258 0.000 0.951 116 E HN 0.729 nan 8.360 nan 0.000 0.449 117 G N 2.851 111.719 108.800 0.113 0.000 2.168 117 G HA2 -0.275 3.675 3.960 -0.017 0.000 0.263 117 G HA3 -0.275 3.675 3.960 -0.017 0.000 0.263 117 G C 0.183 175.143 174.900 0.100 0.000 0.977 117 G CA 0.295 45.445 45.100 0.083 0.000 0.659 117 G HN 0.469 nan 8.290 nan 0.000 0.533 118 V N 2.059 122.042 119.914 0.116 0.000 2.455 118 V HA 0.236 4.346 4.120 -0.017 0.000 0.273 118 V C 1.171 177.341 176.094 0.127 0.000 1.045 118 V CA -0.839 61.529 62.300 0.113 0.000 0.976 118 V CB 1.196 33.077 31.823 0.096 0.000 0.993 118 V HN 0.413 nan 8.190 nan 0.000 0.475 119 H N 3.666 122.760 119.070 0.041 0.000 2.928 119 H HA 0.019 4.564 4.556 -0.018 0.000 0.338 119 H C 1.442 176.794 175.328 0.039 0.000 1.047 119 H CA 0.686 56.755 56.048 0.034 0.000 1.435 119 H CB 1.473 31.249 29.762 0.023 0.000 1.428 119 H HN 0.814 nan 8.280 nan 0.000 0.590 120 G N 3.503 111.993 108.800 -0.516 0.000 2.507 120 G HA2 -0.324 3.626 3.960 -0.017 0.000 0.221 120 G HA3 -0.324 3.626 3.960 -0.017 0.000 0.221 120 G C 1.679 176.464 174.900 -0.191 0.000 1.119 120 G CA 0.683 45.591 45.100 -0.320 0.000 0.751 120 G HN 0.751 nan 8.290 nan 0.000 0.574 121 G N 0.786 109.470 108.800 -0.193 0.000 2.440 121 G HA2 -0.189 3.761 3.960 -0.017 0.000 0.218 121 G HA3 -0.189 3.761 3.960 -0.017 0.000 0.218 121 G C 1.720 176.683 174.900 0.105 0.000 1.154 121 G CA 0.739 45.900 45.100 0.102 0.000 0.767 121 G HN 0.405 nan 8.290 nan 0.000 0.552 122 L N -0.154 121.144 121.223 0.126 0.000 2.093 122 L HA 0.023 4.353 4.340 -0.017 0.000 0.208 122 L C 2.875 179.787 176.870 0.071 0.000 1.085 122 L CA 0.889 55.784 54.840 0.093 0.000 0.755 122 L CB -0.394 41.722 42.059 0.095 0.000 0.904 122 L HN 0.253 nan 8.230 nan 0.000 0.435 123 I N -0.184 120.420 120.570 0.056 0.000 2.353 123 I HA -0.262 3.898 4.170 -0.017 0.000 0.248 123 I C 2.500 178.654 176.117 0.061 0.000 1.119 123 I CA 0.890 62.224 61.300 0.056 0.000 1.417 123 I CB -0.390 37.638 38.000 0.047 0.000 1.078 123 I HN 0.345 nan 8.210 nan 0.000 0.421 124 N N 1.482 120.211 118.700 0.048 0.000 2.080 124 N HA -0.237 4.493 4.740 -0.017 0.000 0.189 124 N C 1.936 177.508 175.510 0.104 0.000 1.036 124 N CA 1.470 54.557 53.050 0.061 0.000 0.846 124 N CB -0.082 38.418 38.487 0.023 0.000 1.015 124 N HN 0.195 nan 8.380 nan 0.000 0.423 125 K N 1.449 121.897 120.400 0.080 0.000 2.074 125 K HA -0.182 4.127 4.320 -0.017 0.000 0.209 125 K C 2.044 178.740 176.600 0.160 0.000 1.048 125 K CA 1.234 57.583 56.287 0.104 0.000 0.926 125 K CB -0.189 32.351 32.500 0.068 0.000 0.713 125 K HN 0.226 nan 8.250 nan 0.000 0.444 126 K N 0.141 120.613 120.400 0.119 0.000 2.025 126 K HA -0.141 4.168 4.320 -0.017 0.000 0.207 126 K C 2.299 178.968 176.600 0.116 0.000 1.049 126 K CA 1.522 57.872 56.287 0.105 0.000 0.933 126 K CB -0.329 32.217 32.500 0.078 0.000 0.714 126 K HN 0.219 nan 8.250 nan 0.000 0.438 127 C N 0.634 120.003 119.300 0.115 0.000 2.435 127 C HA -0.098 4.351 4.460 -0.017 0.000 0.279 127 C C 2.522 177.590 174.990 0.131 0.000 1.321 127 C CA 0.539 59.616 59.018 0.099 0.000 1.752 127 C CB -1.036 26.748 27.740 0.072 0.000 1.959 127 C HN 0.628 nan 8.230 nan 0.000 0.500 128 Y N 1.400 121.736 120.300 0.061 0.000 2.263 128 Y HA -0.048 4.492 4.550 -0.017 0.000 0.292 128 Y C 2.384 178.338 175.900 0.091 0.000 1.130 128 Y CA 1.831 59.982 58.100 0.086 0.000 1.179 128 Y CB -0.266 38.249 38.460 0.091 0.000 0.998 128 Y HN 0.260 nan 8.280 nan 0.000 0.532 129 E N -0.113 120.204 120.200 0.194 0.000 2.106 129 E HA -0.205 4.135 4.350 -0.017 0.000 0.192 129 E C 2.059 178.688 176.600 0.048 0.000 0.984 129 E CA 1.327 57.792 56.400 0.110 0.000 0.806 129 E CB -0.352 29.436 29.700 0.147 0.000 0.750 129 E HN 0.528 nan 8.360 nan 0.000 0.458 130 M N 0.839 120.478 119.600 0.065 0.000 2.200 130 M HA 0.044 4.514 4.480 -0.017 0.000 0.265 130 M C 2.025 178.387 176.300 0.102 0.000 1.066 130 M CA 1.465 56.830 55.300 0.108 0.000 1.127 130 M CB -0.448 32.223 32.600 0.118 0.000 1.379 130 M HN 0.002 nan 8.290 nan 0.000 0.420 131 A N -1.284 121.529 122.820 -0.010 0.000 1.933 131 A HA -0.131 4.179 4.320 -0.017 0.000 0.218 131 A C 2.356 179.843 177.584 -0.162 0.000 1.175 131 A CA 2.076 54.058 52.037 -0.091 0.000 0.628 131 A CB -1.248 17.666 19.000 -0.144 0.000 0.814 131 A HN 0.585 nan 8.150 nan 0.000 0.444 132 S N -1.314 114.258 115.700 -0.214 0.000 2.368 132 S HA -0.206 4.254 4.470 -0.017 0.000 0.224 132 S C 1.985 176.555 174.600 -0.050 0.000 1.029 132 S CA 1.630 59.696 58.200 -0.223 0.000 0.988 132 S CB -0.475 62.565 63.200 -0.266 0.000 0.838 132 S HN 0.853 nan 8.310 nan 0.000 0.462 133 H N 0.528 119.570 119.070 -0.048 0.000 2.423 133 H HA 0.160 4.706 4.556 -0.017 0.000 0.297 133 H C 1.849 177.207 175.328 0.049 0.000 1.075 133 H CA 1.704 57.762 56.048 0.018 0.000 1.342 133 H CB -0.248 29.545 29.762 0.052 0.000 1.395 133 H HN 0.354 nan 8.280 nan 0.000 0.530 134 L N -0.254 120.957 121.223 -0.020 0.000 2.109 134 L HA -0.030 4.299 4.340 -0.017 0.000 0.207 134 L C 2.680 179.538 176.870 -0.019 0.000 1.086 134 L CA 0.916 55.737 54.840 -0.031 0.000 0.760 134 L CB -0.263 41.847 42.059 0.084 0.000 0.910 134 L HN 0.248 nan 8.230 nan 0.000 0.437 135 R N -0.102 120.346 120.500 -0.087 0.000 2.120 135 R HA -0.115 4.215 4.340 -0.017 0.000 0.234 135 R C 2.264 178.516 176.300 -0.079 0.000 1.123 135 R CA 1.046 57.076 56.100 -0.117 0.000 0.975 135 R CB -0.197 29.950 30.300 -0.255 0.000 0.866 135 R HN 0.316 nan 8.270 nan 0.000 0.446 136 R N -0.251 120.198 120.500 -0.086 0.000 2.280 136 R HA 0.037 4.367 4.340 -0.017 0.000 0.207 136 R C 1.125 177.390 176.300 -0.059 0.000 1.043 136 R CA 0.756 56.819 56.100 -0.062 0.000 1.006 136 R CB 0.285 30.558 30.300 -0.046 0.000 0.885 136 R HN 0.045 nan 8.270 nan 0.000 0.467 137 S N 0.263 115.926 115.700 -0.060 0.000 2.557 137 S HA 0.057 4.516 4.470 -0.017 0.000 0.223 137 S C 0.018 174.685 174.600 0.111 0.000 0.969 137 S CA -0.229 57.986 58.200 0.025 0.000 0.927 137 S CB 0.685 63.887 63.200 0.004 0.000 0.806 137 S HN 0.198 nan 8.310 nan 0.000 0.489 138 Q N 0.046 119.864 119.800 0.031 0.000 2.468 138 Q HA -0.193 4.137 4.340 -0.017 0.000 0.289 138 Q C -1.149 174.787 176.000 -0.106 0.000 1.299 138 Q CA 0.776 56.556 55.803 -0.038 0.000 0.838 138 Q CB -1.552 27.140 28.738 -0.077 0.000 1.195 138 Q HN 0.621 nan 8.270 nan 0.000 0.456 139 Y N 0.000 120.291 120.300 -0.014 0.000 2.660 139 Y HA 0.000 4.540 4.550 -0.017 0.000 0.201 139 Y CA 0.000 58.122 58.100 0.037 0.000 1.940 139 Y CB 0.000 38.533 38.460 0.121 0.000 1.050 139 Y HN 0.000 nan 8.280 nan 0.000 0.758