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 1hlu_1_P DATA FIRST_RESID 1 DATA SEQUENCE AGWNAYIDNL MADGTCQDAA IVGYKDSPSV WAAVPGKTFV NITPAEVGIL DATA SEQUENCE VGKDRSSFFV NGLTLGGQKC SVIRDSLLQD GEFTMDLRTK STGGAPTFNI DATA SEQUENCE TVTMTAKTLV LLMGKEGVHG GMINKKCYEM 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 0.000 177.475 177.584 -0.181 0.000 1.274 1 A CA 0.000 51.953 52.037 -0.139 0.000 0.836 1 A CB 0.000 18.946 19.000 -0.089 0.000 0.831 2 G N 1.301 109.932 108.800 -0.282 0.000 2.562 2 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.250 2 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.250 2 G C 0.590 175.223 174.900 -0.445 0.000 1.269 2 G CA 0.733 45.594 45.100 -0.398 0.000 0.919 2 G HN 1.431 nan 8.290 nan 0.000 0.574 3 W N 0.989 122.175 121.300 -0.190 0.000 2.525 3 W HA 0.025 4.685 4.660 -0.000 0.000 0.259 3 W C 2.543 179.000 176.519 -0.103 0.000 1.253 3 W CA 0.523 57.789 57.345 -0.132 0.000 1.262 3 W CB -0.131 29.368 29.460 0.066 0.000 1.122 3 W HN 0.447 nan 8.180 nan 0.000 0.607 4 N N 0.580 119.335 118.700 0.092 0.000 2.443 4 N HA -0.124 4.616 4.740 -0.000 0.000 0.184 4 N C 1.702 177.210 175.510 -0.002 0.000 1.037 4 N CA 1.353 54.438 53.050 0.057 0.000 0.896 4 N CB -0.384 38.115 38.487 0.020 0.000 0.959 4 N HN 0.207 nan 8.380 nan 0.000 0.442 5 A N 0.618 123.360 122.820 -0.130 0.000 1.897 5 A HA -0.097 4.223 4.320 -0.000 0.000 0.215 5 A C 1.632 179.215 177.584 -0.003 0.000 1.181 5 A CA 0.794 52.732 52.037 -0.165 0.000 0.620 5 A CB -0.572 18.202 19.000 -0.376 0.000 0.821 5 A HN 0.155 nan 8.150 nan 0.000 0.443 6 Y N 0.120 120.454 120.300 0.057 0.000 2.242 6 Y HA -0.114 4.436 4.550 0.000 0.000 0.291 6 Y C 2.312 178.235 175.900 0.039 0.000 1.137 6 Y CA -0.039 58.087 58.100 0.044 0.000 1.181 6 Y CB -0.618 37.911 38.460 0.115 0.000 0.989 6 Y HN 0.164 nan 8.280 nan 0.000 0.527 7 I N 0.351 121.049 120.570 0.213 0.000 2.113 7 I HA -0.279 3.891 4.170 -0.000 0.000 0.238 7 I C 1.914 178.085 176.117 0.090 0.000 1.070 7 I CA 1.540 62.919 61.300 0.133 0.000 1.332 7 I CB -1.291 36.777 38.000 0.114 0.000 1.044 7 I HN 0.174 nan 8.210 nan 0.000 0.402 8 D N 0.785 121.227 120.400 0.070 0.000 2.149 8 D HA -0.242 4.398 4.640 -0.000 0.000 0.194 8 D C 1.925 178.254 176.300 0.047 0.000 1.001 8 D CA 1.299 55.325 54.000 0.044 0.000 0.849 8 D CB -0.575 40.240 40.800 0.026 0.000 0.939 8 D HN 0.315 nan 8.370 nan 0.000 0.449 9 N N 0.743 119.484 118.700 0.067 0.000 2.069 9 N HA -0.116 4.624 4.740 -0.000 0.000 0.191 9 N C 1.968 177.507 175.510 0.048 0.000 1.031 9 N CA 0.727 53.814 53.050 0.062 0.000 0.852 9 N CB -0.446 38.099 38.487 0.097 0.000 1.018 9 N HN 0.215 nan 8.380 nan 0.000 0.423 10 L N -0.152 121.105 121.223 0.057 0.000 2.141 10 L HA -0.060 4.280 4.340 -0.000 0.000 0.209 10 L C 2.070 178.962 176.870 0.037 0.000 1.094 10 L CA 0.747 55.613 54.840 0.043 0.000 0.763 10 L CB -0.193 41.896 42.059 0.050 0.000 0.908 10 L HN 0.227 nan 8.230 nan 0.000 0.437 11 M N -1.392 118.230 119.600 0.036 0.000 2.510 11 M HA 0.097 4.577 4.480 -0.000 0.000 0.256 11 M C 2.403 178.714 176.300 0.018 0.000 1.132 11 M CA 0.703 56.017 55.300 0.024 0.000 1.105 11 M CB -0.789 31.823 32.600 0.019 0.000 1.375 11 M HN 0.177 nan 8.290 nan 0.000 0.477 12 A N 0.845 123.677 122.820 0.021 0.000 2.148 12 A HA -0.220 4.100 4.320 -0.000 0.000 0.222 12 A C 1.833 179.427 177.584 0.015 0.000 1.161 12 A CA 1.978 54.025 52.037 0.017 0.000 0.662 12 A CB -0.735 18.276 19.000 0.020 0.000 0.799 12 A HN 0.360 nan 8.150 nan 0.000 0.466 13 D N -1.606 118.804 120.400 0.017 0.000 2.149 13 D HA 0.117 4.757 4.640 -0.000 0.000 0.201 13 D C 1.721 178.030 176.300 0.014 0.000 0.972 13 D CA 1.741 55.751 54.000 0.018 0.000 0.835 13 D CB -0.129 40.684 40.800 0.022 0.000 0.966 13 D HN 0.612 nan 8.370 nan 0.000 0.476 14 G N -0.879 107.927 108.800 0.010 0.000 2.195 14 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.246 14 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.246 14 G C 1.274 176.178 174.900 0.006 0.000 0.984 14 G CA 1.338 46.441 45.100 0.005 0.000 0.633 14 G HN 0.456 nan 8.290 nan 0.000 0.525 15 T N -2.443 112.119 114.554 0.013 0.000 3.010 15 T HA 0.314 4.664 4.350 -0.000 0.000 0.252 15 T C 1.570 176.276 174.700 0.009 0.000 1.047 15 T CA 1.106 63.217 62.100 0.019 0.000 1.140 15 T CB -0.056 68.830 68.868 0.031 0.000 0.885 15 T HN 0.612 nan 8.240 nan 0.000 0.464 16 C N 2.644 121.948 119.300 0.006 0.000 2.422 16 C HA 0.567 5.027 4.460 -0.000 0.000 0.364 16 C C 1.562 176.528 174.990 -0.039 0.000 1.251 16 C CA -0.587 58.430 59.018 -0.002 0.000 2.441 16 C CB 0.968 28.722 27.740 0.023 0.000 2.393 16 C HN 0.755 nan 8.230 nan 0.000 0.606 17 Q N -0.064 119.692 119.800 -0.074 0.000 2.081 17 Q HA 0.350 4.690 4.340 -0.000 0.000 0.220 17 Q C -1.060 174.873 176.000 -0.110 0.000 0.775 17 Q CA 0.029 55.758 55.803 -0.124 0.000 0.983 17 Q CB 0.752 29.345 28.738 -0.241 0.000 1.188 17 Q HN 0.710 nan 8.270 nan 0.000 0.458 18 D N -0.147 120.228 120.400 -0.041 0.000 2.745 18 D HA 0.656 5.296 4.640 -0.000 0.000 0.221 18 D C -1.796 174.623 176.300 0.199 0.000 1.237 18 D CA -0.060 53.949 54.000 0.016 0.000 0.781 18 D CB 2.127 42.813 40.800 -0.189 0.000 1.575 18 D HN 0.246 nan 8.370 nan 0.000 0.482 19 A N 0.833 123.791 122.820 0.231 0.000 2.552 19 A HA 1.074 5.394 4.320 -0.000 0.000 0.288 19 A C -1.470 176.226 177.584 0.186 0.000 1.193 19 A CA -0.007 52.144 52.037 0.191 0.000 0.713 19 A CB 1.646 20.707 19.000 0.101 0.000 1.305 19 A HN 1.344 nan 8.150 nan 0.000 0.424 20 A N -0.317 122.533 122.820 0.051 0.000 2.586 20 A HA 0.547 4.867 4.320 -0.000 0.000 0.298 20 A C -1.979 175.548 177.584 -0.095 0.000 1.013 20 A CA -0.409 51.633 52.037 0.008 0.000 0.707 20 A CB 0.484 19.489 19.000 0.007 0.000 1.276 20 A HN 0.975 nan 8.150 nan 0.000 0.414 21 I N 2.113 122.615 120.570 -0.113 0.000 2.389 21 I HA 0.544 4.714 4.170 -0.000 0.000 0.288 21 I C -0.572 175.312 176.117 -0.389 0.000 0.999 21 I CA -0.650 60.490 61.300 -0.267 0.000 1.129 21 I CB 1.225 39.050 38.000 -0.292 0.000 1.288 21 I HN 0.409 nan 8.210 nan 0.000 0.444 22 V N 4.596 124.207 119.914 -0.503 0.000 2.588 22 V HA 0.667 4.787 4.120 -0.000 0.000 0.304 22 V C 0.533 176.154 176.094 -0.788 0.000 1.042 22 V CA -0.768 61.211 62.300 -0.535 0.000 0.877 22 V CB 1.912 33.562 31.823 -0.289 0.000 0.996 22 V HN 0.869 nan 8.190 nan 0.000 0.425 23 G N 2.207 110.376 108.800 -1.052 0.000 2.325 23 G HA2 0.417 4.377 3.960 -0.000 0.000 0.298 23 G HA3 0.417 4.377 3.960 -0.000 0.000 0.298 23 G C -0.089 174.640 174.900 -0.286 0.000 1.134 23 G CA -0.219 44.343 45.100 -0.897 0.000 0.876 23 G HN 0.999 nan 8.290 nan 0.000 0.452 24 Y N 0.523 120.671 120.300 -0.253 0.000 2.458 24 Y HA 0.436 4.986 4.550 -0.000 0.000 0.254 24 Y C 1.134 177.003 175.900 -0.052 0.000 1.120 24 Y CA -0.796 57.226 58.100 -0.129 0.000 1.282 24 Y CB 0.395 38.779 38.460 -0.126 0.000 1.109 24 Y HN 0.119 nan 8.280 nan 0.000 0.526 25 K N 3.050 123.148 120.400 -0.503 0.000 2.079 25 K HA -0.025 4.295 4.320 -0.000 0.000 0.255 25 K C -0.423 176.129 176.600 -0.079 0.000 1.114 25 K CA 0.861 56.958 56.287 -0.317 0.000 1.056 25 K CB -0.633 31.660 32.500 -0.346 0.000 1.176 25 K HN 0.551 nan 8.250 nan 0.000 0.353 26 D N -0.280 120.109 120.400 -0.019 0.000 2.955 26 D HA -0.197 4.443 4.640 -0.000 0.000 0.205 26 D C -0.326 175.993 176.300 0.031 0.000 1.104 26 D CA 1.750 55.760 54.000 0.017 0.000 1.005 26 D CB -0.664 40.143 40.800 0.012 0.000 1.123 26 D HN 0.363 nan 8.370 nan 0.000 0.407 27 S N -0.421 115.303 115.700 0.040 0.000 2.356 27 S HA 0.418 4.888 4.470 -0.000 0.000 0.171 27 S C -2.762 171.885 174.600 0.080 0.000 1.399 27 S CA -1.184 57.052 58.200 0.060 0.000 1.225 27 S CB 0.782 64.022 63.200 0.066 0.000 1.271 27 S HN -0.155 nan 8.310 nan 0.000 0.427 28 P HA 0.249 nan 4.420 nan 0.000 0.265 28 P C -1.103 176.243 177.300 0.076 0.000 1.187 28 P CA 0.302 63.430 63.100 0.047 0.000 0.766 28 P CB 0.552 32.274 31.700 0.037 0.000 0.820 29 S N -0.012 115.732 115.700 0.074 0.000 2.596 29 S HA 0.209 4.679 4.470 -0.000 0.000 0.305 29 S C -0.847 173.835 174.600 0.137 0.000 1.086 29 S CA -1.007 57.281 58.200 0.146 0.000 0.909 29 S CB -0.153 63.201 63.200 0.256 0.000 1.106 29 S HN 0.117 nan 8.310 nan 0.000 0.450 30 V N 3.272 123.249 119.914 0.106 0.000 2.485 30 V HA 0.087 4.207 4.120 -0.000 0.000 0.287 30 V C 0.517 176.755 176.094 0.239 0.000 1.022 30 V CA 0.157 62.501 62.300 0.073 0.000 1.067 30 V CB -0.384 31.479 31.823 0.067 0.000 0.967 30 V HN 1.021 nan 8.190 nan 0.000 0.479 31 W N 3.148 124.371 121.300 -0.128 0.000 3.003 31 W HA 0.584 5.244 4.660 0.000 0.000 0.257 31 W C 0.798 177.306 176.519 -0.019 0.000 1.308 31 W CA 0.156 57.410 57.345 -0.152 0.000 1.529 31 W CB -0.381 28.743 29.460 -0.560 0.000 1.115 31 W HN 0.760 nan 8.180 nan 0.000 0.659 32 A N -0.774 122.160 122.820 0.190 0.000 2.601 32 A HA 0.629 4.949 4.320 -0.000 0.000 0.303 32 A C -1.313 176.341 177.584 0.118 0.000 1.004 32 A CA -0.173 51.969 52.037 0.176 0.000 0.742 32 A CB -0.149 19.008 19.000 0.262 0.000 1.250 32 A HN 0.409 nan 8.150 nan 0.000 0.406 33 A N 0.465 123.349 122.820 0.106 0.000 2.586 33 A HA 0.760 5.080 4.320 -0.000 0.000 0.290 33 A C -0.811 176.822 177.584 0.080 0.000 1.086 33 A CA -0.183 51.913 52.037 0.097 0.000 0.665 33 A CB 0.537 19.600 19.000 0.106 0.000 1.279 33 A HN 1.964 nan 8.150 nan 0.000 0.423 34 V N 2.981 122.941 119.914 0.077 0.000 2.485 34 V HA 0.313 4.433 4.120 -0.000 0.000 0.287 34 V C -1.802 174.311 176.094 0.032 0.000 1.022 34 V CA -0.369 61.958 62.300 0.044 0.000 1.067 34 V CB 0.389 32.227 31.823 0.026 0.000 0.967 34 V HN 0.738 nan 8.190 nan 0.000 0.479 35 P HA 0.350 nan 4.420 nan 0.000 0.284 35 P C 0.639 177.939 177.300 -0.001 0.000 1.253 35 P CA 0.455 63.565 63.100 0.017 0.000 0.800 35 P CB 1.584 33.296 31.700 0.020 0.000 0.961 36 G N 1.159 109.957 108.800 -0.003 0.000 2.143 36 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.249 36 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.249 36 G C 0.312 175.191 174.900 -0.035 0.000 0.981 36 G CA 0.118 45.209 45.100 -0.015 0.000 0.665 36 G HN 0.546 nan 8.290 nan 0.000 0.528 37 K N -0.788 119.585 120.400 -0.045 0.000 2.247 37 K HA 0.735 5.055 4.320 -0.000 0.000 0.264 37 K C 1.974 178.513 176.600 -0.102 0.000 1.034 37 K CA 0.378 56.609 56.287 -0.093 0.000 1.129 37 K CB -0.708 31.716 32.500 -0.126 0.000 1.646 37 K HN 0.249 nan 8.250 nan 0.000 0.738 38 T N -1.759 112.677 114.554 -0.197 0.000 3.021 38 T HA 0.070 4.420 4.350 -0.000 0.000 0.245 38 T C 1.898 176.567 174.700 -0.053 0.000 1.028 38 T CA 0.425 62.421 62.100 -0.173 0.000 1.139 38 T CB -0.365 68.340 68.868 -0.270 0.000 0.884 38 T HN 0.126 nan 8.240 nan 0.000 0.457 39 F N 1.901 121.842 119.950 -0.014 0.000 2.161 39 F HA 0.008 4.535 4.527 -0.000 0.000 0.300 39 F C 2.663 178.457 175.800 -0.011 0.000 1.089 39 F CA -0.394 57.596 58.000 -0.017 0.000 1.282 39 F CB -1.394 37.591 39.000 -0.025 0.000 1.010 39 F HN 0.043 nan 8.300 nan 0.000 0.485 40 V N 0.909 120.918 119.914 0.158 0.000 2.527 40 V HA -0.292 3.828 4.120 -0.000 0.000 0.255 40 V C 1.723 177.866 176.094 0.081 0.000 1.081 40 V CA 2.126 64.486 62.300 0.099 0.000 1.092 40 V CB -0.472 31.388 31.823 0.062 0.000 0.673 40 V HN 0.409 nan 8.190 nan 0.000 0.470 41 N N -0.237 118.510 118.700 0.078 0.000 2.322 41 N HA 0.159 4.899 4.740 -0.000 0.000 0.194 41 N C 0.607 176.158 175.510 0.068 0.000 1.126 41 N CA -0.020 53.066 53.050 0.061 0.000 0.845 41 N CB 0.429 38.941 38.487 0.042 0.000 0.976 41 N HN 0.482 nan 8.380 nan 0.000 0.475 42 I N 2.521 123.145 120.570 0.089 0.000 2.752 42 I HA -0.095 4.075 4.170 -0.000 0.000 0.289 42 I C 0.671 176.813 176.117 0.041 0.000 1.197 42 I CA 0.405 61.746 61.300 0.070 0.000 1.432 42 I CB 0.564 38.596 38.000 0.054 0.000 1.359 42 I HN 0.074 nan 8.210 nan 0.000 0.571 43 T N 3.832 118.407 114.554 0.034 0.000 2.952 43 T HA 0.460 4.810 4.350 -0.000 0.000 0.286 43 T C -1.994 172.720 174.700 0.022 0.000 1.024 43 T CA -1.707 60.410 62.100 0.029 0.000 1.029 43 T CB 1.517 70.403 68.868 0.029 0.000 1.094 43 T HN 0.348 nan 8.240 nan 0.000 0.515 44 P HA 0.058 nan 4.420 nan 0.000 0.220 44 P C 1.463 178.776 177.300 0.022 0.000 1.148 44 P CA 0.940 64.055 63.100 0.025 0.000 0.803 44 P CB -0.183 31.535 31.700 0.030 0.000 0.782 45 A N 0.010 122.843 122.820 0.021 0.000 1.873 45 A HA -0.197 4.123 4.320 -0.000 0.000 0.215 45 A C 2.137 179.731 177.584 0.017 0.000 1.186 45 A CA 1.432 53.480 52.037 0.019 0.000 0.616 45 A CB -1.045 17.966 19.000 0.019 0.000 0.823 45 A HN 0.135 nan 8.150 nan 0.000 0.442 46 E N -0.324 119.885 120.200 0.016 0.000 2.031 46 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 46 E C 1.975 178.572 176.600 -0.005 0.000 0.994 46 E CA 1.413 57.819 56.400 0.010 0.000 0.800 46 E CB -0.316 29.393 29.700 0.015 0.000 0.752 46 E HN 0.350 nan 8.360 nan 0.000 0.447 47 V N 0.907 120.815 119.914 -0.009 0.000 2.490 47 V HA -0.177 3.943 4.120 -0.000 0.000 0.250 47 V C 2.252 178.340 176.094 -0.010 0.000 1.061 47 V CA 1.880 64.166 62.300 -0.024 0.000 1.064 47 V CB -0.735 31.079 31.823 -0.015 0.000 0.670 47 V HN 0.416 nan 8.190 nan 0.000 0.461 48 G N -0.898 107.908 108.800 0.010 0.000 2.559 48 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.216 48 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.216 48 G C 1.316 176.224 174.900 0.014 0.000 1.126 48 G CA 0.388 45.499 45.100 0.018 0.000 0.778 48 G HN 0.453 nan 8.290 nan 0.000 0.543 49 I N -0.010 120.569 120.570 0.014 0.000 3.081 49 I HA 0.227 4.397 4.170 -0.000 0.000 0.274 49 I C 2.494 178.648 176.117 0.061 0.000 1.178 49 I CA 0.215 61.540 61.300 0.041 0.000 1.460 49 I CB -0.062 37.969 38.000 0.051 0.000 1.137 49 I HN 0.067 nan 8.210 nan 0.000 0.443 50 L N -0.663 120.555 121.223 -0.008 0.000 2.072 50 L HA -0.087 4.253 4.340 -0.000 0.000 0.205 50 L C 1.828 178.664 176.870 -0.057 0.000 1.079 50 L CA 0.807 55.611 54.840 -0.060 0.000 0.752 50 L CB -0.541 41.438 42.059 -0.133 0.000 0.906 50 L HN -0.058 nan 8.230 nan 0.000 0.436 51 V N 0.450 120.311 119.914 -0.088 0.000 3.563 51 V HA 0.130 4.250 4.120 -0.000 0.000 0.299 51 V C 1.523 177.595 176.094 -0.037 0.000 1.290 51 V CA 0.162 62.387 62.300 -0.124 0.000 1.201 51 V CB -1.243 30.452 31.823 -0.213 0.000 1.045 51 V HN 0.391 nan 8.190 nan 0.000 0.425 52 G N 0.310 109.113 108.800 0.005 0.000 2.777 52 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.286 52 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.286 52 G C 0.920 175.814 174.900 -0.010 0.000 1.283 52 G CA 0.357 45.461 45.100 0.006 0.000 1.060 52 G HN 0.374 nan 8.290 nan 0.000 0.641 53 K N -0.722 119.660 120.400 -0.029 0.000 2.121 53 K HA -0.004 4.316 4.320 -0.000 0.000 0.203 53 K C 0.846 177.410 176.600 -0.061 0.000 1.041 53 K CA 0.821 57.088 56.287 -0.033 0.000 0.969 53 K CB -0.052 32.429 32.500 -0.030 0.000 0.799 53 K HN 0.743 nan 8.250 nan 0.000 0.456 54 D N 0.313 120.647 120.400 -0.110 0.000 2.225 54 D HA 0.068 4.708 4.640 -0.000 0.000 0.249 54 D C -0.340 175.778 176.300 -0.303 0.000 1.052 54 D CA -0.356 53.542 54.000 -0.171 0.000 0.909 54 D CB 1.133 41.820 40.800 -0.187 0.000 1.186 54 D HN -0.007 nan 8.370 nan 0.000 0.431 55 R N 1.356 121.675 120.500 -0.301 0.000 2.865 55 R HA 0.210 4.550 4.340 -0.000 0.000 0.370 55 R C 0.199 176.151 176.300 -0.580 0.000 1.168 55 R CA -0.370 55.493 56.100 -0.395 0.000 1.058 55 R CB 0.027 30.339 30.300 0.019 0.000 1.419 55 R HN 0.588 nan 8.270 nan 0.000 0.580 56 S N -2.019 113.223 115.700 -0.763 0.000 3.171 56 S HA 0.031 4.501 4.470 -0.000 0.000 0.258 56 S C 1.586 175.961 174.600 -0.374 0.000 1.083 56 S CA -0.024 57.980 58.200 -0.327 0.000 0.801 56 S CB 0.187 63.347 63.200 -0.065 0.000 0.831 56 S HN 0.105 nan 8.310 nan 0.000 0.462 57 S N 3.486 118.906 115.700 -0.467 0.000 2.370 57 S HA -0.089 4.381 4.470 -0.000 0.000 0.226 57 S C 1.620 176.117 174.600 -0.171 0.000 1.033 57 S CA 1.807 59.856 58.200 -0.253 0.000 1.011 57 S CB -0.851 62.222 63.200 -0.212 0.000 0.852 57 S HN 0.701 nan 8.310 nan 0.000 0.457 58 F N 0.533 120.357 119.950 -0.210 0.000 2.494 58 F HA 0.160 4.687 4.527 -0.000 0.000 0.298 58 F C 1.454 177.165 175.800 -0.148 0.000 1.106 58 F CA -0.408 57.468 58.000 -0.207 0.000 1.452 58 F CB -1.530 37.310 39.000 -0.267 0.000 1.085 58 F HN 0.024 nan 8.300 nan 0.000 0.569 59 F N 0.699 120.866 119.950 0.362 0.000 2.259 59 F HA -0.046 4.481 4.527 0.000 0.000 0.298 59 F C 2.329 178.196 175.800 0.112 0.000 1.088 59 F CA 0.514 58.649 58.000 0.225 0.000 1.358 59 F CB -1.002 38.090 39.000 0.153 0.000 1.040 59 F HN -0.057 nan 8.300 nan 0.000 0.505 60 V N 0.096 120.159 119.914 0.249 0.000 2.374 60 V HA -0.179 3.941 4.120 -0.000 0.000 0.241 60 V C 1.612 177.769 176.094 0.105 0.000 1.034 60 V CA 1.988 64.373 62.300 0.142 0.000 1.037 60 V CB -0.797 31.081 31.823 0.093 0.000 0.682 60 V HN 0.250 nan 8.190 nan 0.000 0.463 61 N N -0.027 118.728 118.700 0.091 0.000 2.220 61 N HA 0.386 5.126 4.740 -0.000 0.000 0.182 61 N C 0.984 176.542 175.510 0.080 0.000 1.023 61 N CA 1.025 54.117 53.050 0.070 0.000 0.856 61 N CB 0.042 38.559 38.487 0.050 0.000 0.997 61 N HN 0.580 nan 8.380 nan 0.000 0.429 62 G N -0.281 108.584 108.800 0.107 0.000 2.384 62 G HA2 0.213 4.173 3.960 -0.000 0.000 0.204 62 G HA3 0.213 4.173 3.960 -0.000 0.000 0.204 62 G C -2.073 172.872 174.900 0.075 0.000 1.237 62 G CA -0.426 44.727 45.100 0.089 0.000 1.060 62 G HN 0.535 nan 8.290 nan 0.000 0.514 63 L N -3.076 118.166 121.223 0.032 0.000 2.653 63 L HA 0.863 5.203 4.340 -0.000 0.000 0.257 63 L C 0.106 176.987 176.870 0.018 0.000 0.969 63 L CA -0.062 54.791 54.840 0.021 0.000 0.869 63 L CB 1.177 43.229 42.059 -0.012 0.000 1.439 63 L HN 1.677 nan 8.230 nan 0.000 0.414 64 T N -0.215 114.355 114.554 0.027 0.000 2.902 64 T HA 0.814 5.164 4.350 -0.000 0.000 0.283 64 T C -0.595 174.137 174.700 0.054 0.000 1.009 64 T CA -0.534 61.590 62.100 0.040 0.000 1.051 64 T CB 1.572 70.462 68.868 0.037 0.000 0.999 64 T HN 0.560 nan 8.240 nan 0.000 0.474 65 L N 2.782 124.061 121.223 0.095 0.000 2.408 65 L HA 0.624 4.964 4.340 -0.000 0.000 0.257 65 L C 0.994 177.966 176.870 0.170 0.000 1.053 65 L CA 0.359 55.301 54.840 0.170 0.000 0.922 65 L CB 0.366 42.621 42.059 0.327 0.000 1.261 65 L HN 1.252 nan 8.230 nan 0.000 0.458 66 G N 1.948 110.818 108.800 0.116 0.000 2.248 66 G HA2 0.023 3.983 3.960 -0.000 0.000 0.263 66 G HA3 0.023 3.983 3.960 -0.000 0.000 0.263 66 G C 0.927 175.854 174.900 0.044 0.000 1.082 66 G CA 0.324 45.472 45.100 0.080 0.000 0.863 66 G HN 1.488 nan 8.290 nan 0.000 0.495 67 G N -1.565 107.260 108.800 0.043 0.000 2.155 67 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.257 67 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.257 67 G C 0.238 175.154 174.900 0.027 0.000 0.983 67 G CA 1.323 46.441 45.100 0.030 0.000 0.676 67 G HN 1.726 nan 8.290 nan 0.000 0.528 68 Q N 0.555 120.377 119.800 0.036 0.000 2.340 68 Q HA 0.585 4.925 4.340 -0.000 0.000 0.259 68 Q C 0.245 176.270 176.000 0.041 0.000 0.964 68 Q CA -0.623 55.199 55.803 0.033 0.000 0.900 68 Q CB 0.487 29.241 28.738 0.026 0.000 1.228 68 Q HN 0.382 nan 8.270 nan 0.000 0.449 69 K N 2.902 123.321 120.400 0.032 0.000 2.402 69 K HA 0.227 4.547 4.320 -0.000 0.000 0.285 69 K C -0.912 175.708 176.600 0.033 0.000 1.054 69 K CA -0.172 56.134 56.287 0.031 0.000 1.001 69 K CB 0.355 32.870 32.500 0.025 0.000 0.946 69 K HN 0.537 nan 8.250 nan 0.000 0.473 70 C N 1.992 121.310 119.300 0.031 0.000 2.561 70 C HA 0.395 4.855 4.460 -0.000 0.000 0.319 70 C C 0.131 175.130 174.990 0.015 0.000 1.198 70 C CA -0.770 58.264 59.018 0.027 0.000 1.665 70 C CB 1.741 29.499 27.740 0.029 0.000 2.258 70 C HN 0.722 nan 8.230 nan 0.000 0.493 71 S N 1.386 117.097 115.700 0.019 0.000 2.442 71 S HA 0.463 4.933 4.470 -0.000 0.000 0.297 71 S C -0.185 174.428 174.600 0.021 0.000 1.131 71 S CA -0.405 57.816 58.200 0.035 0.000 1.092 71 S CB 0.996 64.221 63.200 0.041 0.000 0.998 71 S HN 0.509 nan 8.310 nan 0.000 0.478 72 V N 5.311 125.241 119.914 0.026 0.000 2.686 72 V HA 0.241 4.361 4.120 -0.000 0.000 0.295 72 V C 0.905 177.075 176.094 0.128 0.000 1.055 72 V CA 0.272 62.575 62.300 0.005 0.000 1.050 72 V CB 0.820 32.571 31.823 -0.121 0.000 0.984 72 V HN 0.887 nan 8.190 nan 0.000 0.482 73 I N 2.756 123.373 120.570 0.079 0.000 3.132 73 I HA 0.251 4.421 4.170 -0.000 0.000 0.255 73 I C 0.932 177.093 176.117 0.073 0.000 1.118 73 I CA 0.221 61.558 61.300 0.061 0.000 1.463 73 I CB 0.285 38.296 38.000 0.019 0.000 1.356 73 I HN 0.496 nan 8.210 nan 0.000 0.463 74 R N 0.878 121.415 120.500 0.063 0.000 2.807 74 R HA 0.404 4.744 4.340 -0.000 0.000 0.276 74 R C -1.367 174.986 176.300 0.088 0.000 0.979 74 R CA -0.651 55.490 56.100 0.068 0.000 0.928 74 R CB 2.239 32.549 30.300 0.016 0.000 1.191 74 R HN -0.062 nan 8.270 nan 0.000 0.471 75 D N 0.262 120.742 120.400 0.133 0.000 2.575 75 D HA 0.250 4.890 4.640 -0.000 0.000 0.250 75 D C -0.730 175.616 176.300 0.077 0.000 1.279 75 D CA -0.211 53.853 54.000 0.107 0.000 0.925 75 D CB 1.674 42.617 40.800 0.238 0.000 1.261 75 D HN 0.448 nan 8.370 nan 0.000 0.567 76 S N 3.569 119.282 115.700 0.023 0.000 3.009 76 S HA 0.053 4.523 4.470 -0.000 0.000 0.254 76 S C 1.643 176.233 174.600 -0.016 0.000 1.004 76 S CA -0.431 57.767 58.200 -0.002 0.000 1.119 76 S CB 0.436 63.620 63.200 -0.025 0.000 1.075 76 S HN 0.505 nan 8.310 nan 0.000 0.618 77 L N 1.568 122.787 121.223 -0.006 0.000 2.051 77 L HA -0.094 4.246 4.340 -0.000 0.000 0.214 77 L C 1.429 178.298 176.870 -0.002 0.000 1.076 77 L CA 2.068 56.902 54.840 -0.009 0.000 0.758 77 L CB -0.537 41.488 42.059 -0.057 0.000 0.890 77 L HN 0.451 nan 8.230 nan 0.000 0.433 78 L N -0.989 120.227 121.223 -0.012 0.000 2.567 78 L HA 0.028 4.368 4.340 -0.000 0.000 0.225 78 L C 0.416 177.257 176.870 -0.049 0.000 1.119 78 L CA -0.181 54.651 54.840 -0.012 0.000 0.871 78 L CB -0.131 41.926 42.059 -0.002 0.000 1.036 78 L HN 0.223 nan 8.230 nan 0.000 0.459 79 Q N 1.101 120.845 119.800 -0.094 0.000 2.296 79 Q HA 0.167 4.507 4.340 -0.000 0.000 0.257 79 Q C -0.633 175.158 176.000 -0.348 0.000 0.942 79 Q CA -0.250 55.462 55.803 -0.152 0.000 0.939 79 Q CB 1.368 30.041 28.738 -0.107 0.000 1.198 79 Q HN 0.051 nan 8.270 nan 0.000 0.429 80 D N 0.673 120.873 120.400 -0.335 0.000 2.406 80 D HA 0.164 4.804 4.640 -0.000 0.000 0.234 80 D C 1.321 177.290 176.300 -0.551 0.000 1.196 80 D CA 2.066 55.759 54.000 -0.511 0.000 0.881 80 D CB 0.445 41.131 40.800 -0.190 0.000 1.205 80 D HN 0.665 nan 8.370 nan 0.000 0.453 81 G N 1.663 110.092 108.800 -0.618 0.000 2.507 81 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.240 81 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.240 81 G C 1.061 175.856 174.900 -0.175 0.000 1.119 81 G CA 0.774 45.739 45.100 -0.226 0.000 0.664 81 G HN 0.594 nan 8.290 nan 0.000 0.516 82 E N -1.402 118.587 120.200 -0.351 0.000 2.045 82 E HA 0.435 4.785 4.350 -0.000 0.000 0.195 82 E C 1.219 177.864 176.600 0.075 0.000 0.953 82 E CA 0.560 56.891 56.400 -0.115 0.000 0.859 82 E CB 0.079 29.704 29.700 -0.125 0.000 0.854 82 E HN 0.661 nan 8.360 nan 0.000 0.471 83 F N -0.184 119.827 119.950 0.102 0.000 2.411 83 F HA -0.186 4.341 4.527 -0.000 0.000 0.393 83 F C 0.418 176.249 175.800 0.052 0.000 0.576 83 F CA 0.722 58.768 58.000 0.077 0.000 1.609 83 F CB -1.624 37.435 39.000 0.099 0.000 2.186 83 F HN 0.019 nan 8.300 nan 0.000 0.274 84 T N 1.125 115.782 114.554 0.172 0.000 2.918 84 T HA 0.778 5.128 4.350 -0.000 0.000 0.286 84 T C -0.462 174.246 174.700 0.014 0.000 1.026 84 T CA -0.430 61.728 62.100 0.096 0.000 1.031 84 T CB 1.624 70.551 68.868 0.099 0.000 1.046 84 T HN 0.259 nan 8.240 nan 0.000 0.479 85 M N 3.179 122.765 119.600 -0.022 0.000 2.386 85 M HA 0.495 4.975 4.480 -0.000 0.000 0.293 85 M C -1.888 174.376 176.300 -0.060 0.000 1.120 85 M CA -0.589 54.676 55.300 -0.059 0.000 0.909 85 M CB 1.812 34.337 32.600 -0.125 0.000 1.661 85 M HN 0.452 nan 8.290 nan 0.000 0.452 86 D N 5.336 125.707 120.400 -0.049 0.000 2.362 86 D HA 0.669 5.309 4.640 -0.000 0.000 0.247 86 D C -1.180 175.097 176.300 -0.037 0.000 1.050 86 D CA -0.182 53.795 54.000 -0.039 0.000 0.839 86 D CB 2.473 43.253 40.800 -0.033 0.000 1.283 86 D HN 0.503 nan 8.370 nan 0.000 0.477 87 L N 0.681 121.890 121.223 -0.024 0.000 2.309 87 L HA 0.589 4.929 4.340 -0.000 0.000 0.261 87 L C -0.025 176.856 176.870 0.019 0.000 1.021 87 L CA -0.884 53.950 54.840 -0.010 0.000 0.823 87 L CB 2.209 44.259 42.059 -0.015 0.000 1.366 87 L HN 0.008 nan 8.230 nan 0.000 0.423 88 R N 0.141 120.655 120.500 0.022 0.000 2.628 88 R HA 0.492 4.832 4.340 -0.000 0.000 0.288 88 R C -0.874 175.443 176.300 0.029 0.000 0.980 88 R CA -0.474 55.641 56.100 0.025 0.000 0.891 88 R CB 2.346 32.649 30.300 0.006 0.000 1.188 88 R HN 0.889 nan 8.270 nan 0.000 0.450 89 T N -0.093 114.485 114.554 0.040 0.000 2.748 89 T HA 0.230 4.580 4.350 -0.000 0.000 0.304 89 T C 0.239 174.939 174.700 0.000 0.000 1.041 89 T CA -0.352 61.772 62.100 0.040 0.000 1.033 89 T CB 0.976 69.894 68.868 0.083 0.000 0.995 89 T HN 0.345 nan 8.240 nan 0.000 0.536 90 K N 1.650 122.053 120.400 0.005 0.000 2.527 90 K HA 0.335 4.655 4.320 -0.000 0.000 0.240 90 K C 0.536 177.128 176.600 -0.014 0.000 0.989 90 K CA -0.483 55.800 56.287 -0.007 0.000 0.985 90 K CB 1.209 33.713 32.500 0.007 0.000 1.221 90 K HN 0.845 nan 8.250 nan 0.000 0.458 91 S N 1.352 117.029 115.700 -0.039 0.000 2.587 91 S HA 0.274 4.744 4.470 -0.000 0.000 0.252 91 S C 0.241 174.827 174.600 -0.022 0.000 1.282 91 S CA 0.084 58.261 58.200 -0.038 0.000 0.977 91 S CB 0.777 63.932 63.200 -0.075 0.000 1.015 91 S HN 0.313 nan 8.310 nan 0.000 0.557 92 T N 0.156 114.698 114.554 -0.020 0.000 3.143 92 T HA 0.616 4.966 4.350 -0.000 0.000 0.312 92 T C -0.114 174.577 174.700 -0.015 0.000 0.986 92 T CA 0.157 62.250 62.100 -0.013 0.000 1.024 92 T CB 0.772 69.638 68.868 -0.004 0.000 1.030 92 T HN 1.731 nan 8.240 nan 0.000 0.448 93 G N 1.866 110.657 108.800 -0.015 0.000 2.354 93 G HA2 0.124 4.084 3.960 -0.000 0.000 0.278 93 G HA3 0.124 4.084 3.960 -0.000 0.000 0.278 93 G C 1.248 176.137 174.900 -0.018 0.000 0.953 93 G CA 0.782 45.874 45.100 -0.015 0.000 1.346 93 G HN 1.935 nan 8.290 nan 0.000 0.467 94 G N -0.090 108.694 108.800 -0.026 0.000 2.328 94 G HA2 0.091 4.051 3.960 -0.000 0.000 0.256 94 G HA3 0.091 4.051 3.960 -0.000 0.000 0.256 94 G C 1.244 176.119 174.900 -0.041 0.000 1.014 94 G CA 1.309 46.390 45.100 -0.030 0.000 0.620 94 G HN 2.517 nan 8.290 nan 0.000 0.530 95 A N 2.298 125.094 122.820 -0.039 0.000 2.567 95 A HA 0.496 4.816 4.320 -0.000 0.000 0.240 95 A C -0.754 176.766 177.584 -0.107 0.000 1.053 95 A CA 0.474 52.484 52.037 -0.045 0.000 0.755 95 A CB 0.044 19.026 19.000 -0.030 0.000 0.978 95 A HN 0.473 nan 8.150 nan 0.000 0.507 96 P HA 0.284 nan 4.420 nan 0.000 0.274 96 P C -0.221 176.680 177.300 -0.665 0.000 1.231 96 P CA -0.001 62.896 63.100 -0.340 0.000 0.790 96 P CB 1.033 32.562 31.700 -0.286 0.000 0.951 97 T N -0.586 113.543 114.554 -0.709 0.000 2.940 97 T HA 0.753 5.103 4.350 -0.000 0.000 0.288 97 T C -0.553 173.575 174.700 -0.955 0.000 1.033 97 T CA -0.522 61.153 62.100 -0.709 0.000 1.033 97 T CB 0.802 69.502 68.868 -0.280 0.000 1.079 97 T HN 0.206 nan 8.240 nan 0.000 0.496 98 F N -0.148 119.801 119.950 -0.002 0.000 2.588 98 F HA 0.524 5.051 4.527 -0.000 0.000 0.310 98 F C 0.160 175.966 175.800 0.010 0.000 1.082 98 F CA -1.270 56.730 58.000 0.001 0.000 0.929 98 F CB 1.602 40.596 39.000 -0.010 0.000 1.254 98 F HN 0.477 nan 8.300 nan 0.000 0.455 99 N N 1.360 120.168 118.700 0.180 0.000 2.530 99 N HA 0.696 5.436 4.740 -0.000 0.000 0.277 99 N C -1.232 174.355 175.510 0.130 0.000 1.168 99 N CA -0.085 53.027 53.050 0.103 0.000 0.979 99 N CB 0.808 39.321 38.487 0.043 0.000 1.141 99 N HN 0.441 nan 8.380 nan 0.000 0.459 100 I N -0.221 120.412 120.570 0.106 0.000 2.686 100 I HA 0.335 4.505 4.170 -0.000 0.000 0.295 100 I C -0.585 175.559 176.117 0.045 0.000 1.114 100 I CA -0.686 60.695 61.300 0.136 0.000 1.038 100 I CB 2.393 40.523 38.000 0.217 0.000 1.238 100 I HN 0.317 nan 8.210 nan 0.000 0.420 101 T N 5.118 119.680 114.554 0.013 0.000 2.937 101 T HA 0.525 4.875 4.350 -0.000 0.000 0.297 101 T C -1.373 173.286 174.700 -0.068 0.000 0.991 101 T CA -0.577 61.508 62.100 -0.026 0.000 0.990 101 T CB 1.263 70.126 68.868 -0.007 0.000 0.991 101 T HN 0.488 nan 8.240 nan 0.000 0.440 102 V N 4.526 124.380 119.914 -0.100 0.000 2.398 102 V HA 0.886 5.006 4.120 -0.000 0.000 0.286 102 V C -0.162 175.882 176.094 -0.083 0.000 1.026 102 V CA -0.072 62.142 62.300 -0.144 0.000 0.868 102 V CB 1.266 32.966 31.823 -0.206 0.000 0.982 102 V HN 1.029 nan 8.190 nan 0.000 0.443 103 T N 6.922 121.434 114.554 -0.071 0.000 2.824 103 T HA 0.545 4.895 4.350 -0.000 0.000 0.282 103 T C -0.451 174.208 174.700 -0.069 0.000 0.993 103 T CA -0.657 61.437 62.100 -0.009 0.000 0.967 103 T CB 1.276 70.191 68.868 0.077 0.000 0.960 103 T HN 1.021 nan 8.240 nan 0.000 0.441 104 M N 4.388 123.967 119.600 -0.036 0.000 2.291 104 M HA 0.556 5.036 4.480 -0.000 0.000 0.324 104 M C 0.138 176.371 176.300 -0.111 0.000 1.148 104 M CA -0.083 55.165 55.300 -0.087 0.000 1.104 104 M CB 1.137 33.674 32.600 -0.105 0.000 1.483 104 M HN 0.957 nan 8.290 nan 0.000 0.467 105 T N 0.150 114.671 114.554 -0.056 0.000 2.696 105 T HA 0.672 5.022 4.350 -0.000 0.000 0.291 105 T C 0.656 175.382 174.700 0.045 0.000 1.095 105 T CA -0.356 61.669 62.100 -0.124 0.000 1.026 105 T CB 0.823 69.624 68.868 -0.112 0.000 1.390 105 T HN 0.689 nan 8.240 nan 0.000 0.513 106 A N 0.923 123.740 122.820 -0.005 0.000 1.873 106 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 106 A C 2.117 179.699 177.584 -0.004 0.000 1.193 106 A CA 1.982 54.036 52.037 0.029 0.000 0.629 106 A CB -0.870 18.120 19.000 -0.016 0.000 0.826 106 A HN 0.844 nan 8.150 nan 0.000 0.447 107 K N -1.716 118.663 120.400 -0.036 0.000 2.329 107 K HA 0.099 4.419 4.320 -0.000 0.000 0.198 107 K C 0.722 177.122 176.600 -0.333 0.000 1.085 107 K CA 0.769 56.942 56.287 -0.189 0.000 0.961 107 K CB 0.347 32.897 32.500 0.083 0.000 0.971 107 K HN 0.624 nan 8.250 nan 0.000 0.502 108 T N -0.757 113.679 114.554 -0.198 0.000 2.923 108 T HA 0.561 4.911 4.350 -0.000 0.000 0.281 108 T C -0.556 174.092 174.700 -0.087 0.000 0.995 108 T CA -0.807 61.090 62.100 -0.339 0.000 0.985 108 T CB 1.332 69.870 68.868 -0.550 0.000 1.114 108 T HN -0.180 nan 8.240 nan 0.000 0.548 109 L N 1.630 122.723 121.223 -0.216 0.000 2.372 109 L HA 0.492 4.832 4.340 -0.000 0.000 0.273 109 L C -0.783 175.935 176.870 -0.252 0.000 0.989 109 L CA -0.631 54.087 54.840 -0.203 0.000 0.841 109 L CB 1.825 43.760 42.059 -0.206 0.000 1.225 109 L HN 0.676 nan 8.230 nan 0.000 0.414 110 V N 5.330 125.119 119.914 -0.208 0.000 2.348 110 V HA 0.402 4.522 4.120 -0.000 0.000 0.270 110 V C 0.133 176.106 176.094 -0.202 0.000 1.037 110 V CA -0.671 61.514 62.300 -0.191 0.000 0.872 110 V CB 0.956 32.694 31.823 -0.142 0.000 1.002 110 V HN 0.384 nan 8.190 nan 0.000 0.464 111 L N 5.749 126.806 121.223 -0.276 0.000 2.343 111 L HA 0.686 5.026 4.340 -0.000 0.000 0.275 111 L C -0.387 176.365 176.870 -0.196 0.000 1.056 111 L CA -0.494 54.106 54.840 -0.400 0.000 0.804 111 L CB 1.550 43.044 42.059 -0.941 0.000 1.203 111 L HN 0.552 nan 8.230 nan 0.000 0.440 112 L N 3.353 124.536 121.223 -0.067 0.000 2.526 112 L HA 0.574 4.914 4.340 -0.000 0.000 0.263 112 L C -1.032 175.965 176.870 0.213 0.000 0.943 112 L CA -0.219 54.683 54.840 0.102 0.000 0.859 112 L CB 2.028 44.114 42.059 0.044 0.000 1.313 112 L HN 0.686 nan 8.230 nan 0.000 0.406 113 M N 3.847 123.603 119.600 0.261 0.000 2.190 113 M HA 0.718 5.198 4.480 -0.000 0.000 0.312 113 M C 0.060 176.396 176.300 0.060 0.000 0.990 113 M CA -0.402 55.007 55.300 0.180 0.000 0.927 113 M CB 1.467 34.131 32.600 0.107 0.000 1.571 113 M HN 0.804 nan 8.290 nan 0.000 0.427 114 G N 3.662 112.508 108.800 0.077 0.000 2.599 114 G HA2 0.291 4.251 3.960 -0.000 0.000 0.264 114 G HA3 0.291 4.251 3.960 -0.000 0.000 0.264 114 G C -0.119 174.783 174.900 0.003 0.000 1.200 114 G CA -0.540 44.594 45.100 0.057 0.000 0.896 114 G HN 0.685 nan 8.290 nan 0.000 0.536 115 K N -0.307 120.097 120.400 0.006 0.000 2.952 115 K HA 0.164 4.484 4.320 -0.000 0.000 0.323 115 K C 0.113 176.853 176.600 0.233 0.000 1.003 115 K CA -0.395 55.864 56.287 -0.047 0.000 1.156 115 K CB 0.076 32.566 32.500 -0.016 0.000 1.339 115 K HN 0.517 nan 8.250 nan 0.000 0.516 116 E N -0.094 120.260 120.200 0.256 0.000 2.129 116 E HA 0.252 4.602 4.350 -0.000 0.000 0.283 116 E C 0.056 176.762 176.600 0.178 0.000 1.080 116 E CA 0.509 57.115 56.400 0.344 0.000 0.867 116 E CB -0.272 29.587 29.700 0.264 0.000 1.056 116 E HN 0.670 nan 8.360 nan 0.000 0.404 117 G N 3.117 112.009 108.800 0.154 0.000 2.130 117 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.216 117 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.216 117 G C -0.269 174.696 174.900 0.107 0.000 0.999 117 G CA -0.011 45.149 45.100 0.100 0.000 0.686 117 G HN 0.488 nan 8.290 nan 0.000 0.515 118 V N 1.098 121.089 119.914 0.128 0.000 2.394 118 V HA 0.533 4.653 4.120 -0.000 0.000 0.282 118 V C 0.736 176.911 176.094 0.135 0.000 1.031 118 V CA -1.002 61.370 62.300 0.119 0.000 0.881 118 V CB 1.394 33.276 31.823 0.098 0.000 0.982 118 V HN 0.517 nan 8.190 nan 0.000 0.451 119 H N 3.358 122.453 119.070 0.042 0.000 2.815 119 H HA 0.285 4.840 4.556 -0.000 0.000 0.350 119 H C 1.357 176.706 175.328 0.035 0.000 1.080 119 H CA 0.684 56.752 56.048 0.032 0.000 1.433 119 H CB 1.547 31.322 29.762 0.021 0.000 1.432 119 H HN 0.672 nan 8.280 nan 0.000 0.592 120 G N 2.823 111.283 108.800 -0.566 0.000 2.450 120 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.220 120 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.220 120 G C 1.665 176.324 174.900 -0.401 0.000 1.130 120 G CA 0.577 45.437 45.100 -0.400 0.000 0.760 120 G HN 0.776 nan 8.290 nan 0.000 0.557 121 G N 0.640 109.019 108.800 -0.702 0.000 2.422 121 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.218 121 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.218 121 G C 1.680 176.553 174.900 -0.045 0.000 1.146 121 G CA 1.360 46.336 45.100 -0.206 0.000 0.769 121 G HN 0.466 nan 8.290 nan 0.000 0.547 122 M N 0.600 120.198 119.600 -0.003 0.000 2.066 122 M HA 0.072 4.552 4.480 -0.000 0.000 0.259 122 M C 2.382 178.694 176.300 0.020 0.000 1.074 122 M CA 1.563 56.888 55.300 0.043 0.000 1.114 122 M CB -0.457 32.186 32.600 0.072 0.000 1.306 122 M HN 0.156 nan 8.290 nan 0.000 0.411 123 I N 0.541 121.112 120.570 0.002 0.000 2.315 123 I HA -0.329 3.841 4.170 -0.000 0.000 0.251 123 I C 2.472 178.598 176.117 0.014 0.000 1.125 123 I CA 1.403 62.712 61.300 0.014 0.000 1.392 123 I CB -0.992 37.016 38.000 0.013 0.000 1.065 123 I HN 0.593 nan 8.210 nan 0.000 0.424 124 N N 1.571 120.265 118.700 -0.011 0.000 2.109 124 N HA -0.223 4.517 4.740 -0.000 0.000 0.188 124 N C 1.911 177.454 175.510 0.055 0.000 1.034 124 N CA 1.498 54.551 53.050 0.005 0.000 0.846 124 N CB -0.093 38.368 38.487 -0.044 0.000 1.010 124 N HN 0.280 nan 8.380 nan 0.000 0.425 125 K N 1.067 121.489 120.400 0.036 0.000 2.044 125 K HA -0.172 4.148 4.320 -0.000 0.000 0.210 125 K C 2.018 178.699 176.600 0.135 0.000 1.049 125 K CA 1.423 57.757 56.287 0.078 0.000 0.927 125 K CB -0.053 32.479 32.500 0.052 0.000 0.713 125 K HN 0.138 nan 8.250 nan 0.000 0.443 126 K N 0.073 120.524 120.400 0.085 0.000 2.026 126 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 126 K C 2.347 178.985 176.600 0.063 0.000 1.048 126 K CA 1.539 57.867 56.287 0.068 0.000 0.929 126 K CB -0.306 32.222 32.500 0.047 0.000 0.713 126 K HN 0.302 nan 8.250 nan 0.000 0.439 127 C N 0.249 119.590 119.300 0.067 0.000 2.446 127 C HA -0.072 4.388 4.460 -0.000 0.000 0.279 127 C C 2.465 177.498 174.990 0.071 0.000 1.366 127 C CA 0.193 59.238 59.018 0.044 0.000 1.763 127 C CB -0.861 26.898 27.740 0.031 0.000 1.929 127 C HN 0.496 nan 8.230 nan 0.000 0.509 128 Y N 1.754 122.050 120.300 -0.006 0.000 2.184 128 Y HA -0.043 4.507 4.550 0.000 0.000 0.290 128 Y C 2.438 178.342 175.900 0.007 0.000 1.129 128 Y CA 2.043 60.149 58.100 0.011 0.000 1.144 128 Y CB -0.361 38.117 38.460 0.031 0.000 0.995 128 Y HN 0.288 nan 8.280 nan 0.000 0.513 129 E N -0.161 120.106 120.200 0.113 0.000 2.085 129 E HA -0.284 4.066 4.350 -0.000 0.000 0.194 129 E C 2.156 178.714 176.600 -0.070 0.000 0.994 129 E CA 1.746 58.158 56.400 0.020 0.000 0.801 129 E CB -0.555 29.188 29.700 0.071 0.000 0.743 129 E HN 0.517 nan 8.360 nan 0.000 0.453 130 M N 0.950 120.508 119.600 -0.070 0.000 2.132 130 M HA -0.031 4.449 4.480 -0.000 0.000 0.263 130 M C 2.077 178.290 176.300 -0.144 0.000 1.065 130 M CA 1.740 56.968 55.300 -0.120 0.000 1.122 130 M CB -0.412 32.120 32.600 -0.114 0.000 1.365 130 M HN 0.035 nan 8.290 nan 0.000 0.411 131 A N -1.231 121.485 122.820 -0.174 0.000 2.019 131 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 131 A C 2.199 179.626 177.584 -0.262 0.000 1.164 131 A CA 2.009 53.916 52.037 -0.216 0.000 0.644 131 A CB -0.987 17.872 19.000 -0.236 0.000 0.805 131 A HN 0.591 nan 8.150 nan 0.000 0.449 132 S N -1.400 114.116 115.700 -0.306 0.000 2.453 132 S HA -0.091 4.379 4.470 -0.000 0.000 0.231 132 S C 1.815 176.341 174.600 -0.124 0.000 1.005 132 S CA 0.746 58.780 58.200 -0.275 0.000 0.949 132 S CB -0.405 62.611 63.200 -0.308 0.000 0.774 132 S HN 0.785 nan 8.310 nan 0.000 0.510 133 H N 0.899 119.864 119.070 -0.174 0.000 2.372 133 H HA 0.118 4.674 4.556 -0.000 0.000 0.301 133 H C 1.702 176.977 175.328 -0.088 0.000 1.065 133 H CA 0.986 56.956 56.048 -0.130 0.000 1.364 133 H CB -0.060 29.594 29.762 -0.180 0.000 1.406 133 H HN 0.226 nan 8.280 nan 0.000 0.521 134 L N 1.016 122.294 121.223 0.092 0.000 2.027 134 L HA -0.050 4.290 4.340 -0.000 0.000 0.206 134 L C 2.834 179.760 176.870 0.094 0.000 1.074 134 L CA 1.280 56.216 54.840 0.160 0.000 0.745 134 L CB -1.097 41.028 42.059 0.110 0.000 0.898 134 L HN 0.125 nan 8.230 nan 0.000 0.433 135 R N -0.500 119.970 120.500 -0.050 0.000 2.185 135 R HA -0.157 4.183 4.340 -0.000 0.000 0.247 135 R C 2.199 178.445 176.300 -0.089 0.000 1.159 135 R CA 1.298 57.322 56.100 -0.125 0.000 0.988 135 R CB -0.016 30.108 30.300 -0.293 0.000 0.871 135 R HN 0.305 nan 8.270 nan 0.000 0.458 136 R N -1.580 118.871 120.500 -0.081 0.000 2.254 136 R HA 0.123 4.463 4.340 -0.000 0.000 0.195 136 R C 0.809 177.081 176.300 -0.048 0.000 0.957 136 R CA 0.464 56.516 56.100 -0.079 0.000 1.024 136 R CB 0.513 30.745 30.300 -0.114 0.000 0.952 136 R HN -0.014 nan 8.270 nan 0.000 0.484 137 S N 1.142 116.848 115.700 0.010 0.000 2.602 137 S HA 0.056 4.526 4.470 -0.000 0.000 0.246 137 S C -0.174 174.462 174.600 0.060 0.000 1.009 137 S CA -0.089 58.164 58.200 0.089 0.000 1.052 137 S CB 0.408 63.753 63.200 0.242 0.000 0.778 137 S HN 0.170 nan 8.310 nan 0.000 0.455 138 Q N -0.987 118.797 119.800 -0.028 0.000 2.348 138 Q HA -0.208 4.132 4.340 -0.000 0.000 0.221 138 Q C -0.572 175.312 176.000 -0.195 0.000 0.735 138 Q CA 1.308 57.037 55.803 -0.123 0.000 1.351 138 Q CB -2.015 26.615 28.738 -0.181 0.000 1.640 138 Q HN 0.629 nan 8.270 nan 0.000 0.667 139 Y N 0.000 120.353 120.300 0.089 0.000 2.660 139 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 139 Y CA 0.000 58.187 58.100 0.145 0.000 1.940 139 Y CB 0.000 38.642 38.460 0.303 0.000 1.050 139 Y HN 0.000 nan 8.280 nan 0.000 0.758