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 3egm_1_D DATA FIRST_RESID -5 DATA SEQUENCE HHSQDPMLSK DIIKLLNEQV NKEMNSSNLY MSMSSWCYTH SLDGAGLFLF DATA SEQUENCE DHAAEEYEHA KKLIIFLNEN NVPVQLTSIS APEHKFEGLT QIFQKAYEHE DATA SEQUENCE QHISESINNI VDHAIKSKDH ATFNFLQWYV AEQHEEEVLF KDILDKIELI DATA SEQUENCE GNENHGLYLA DQYVKGIAKS RK 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 -5 H HA 0.000 nan 4.556 nan 0.000 0.296 -5 H C 0.000 175.369 175.328 0.069 0.000 0.993 -5 H CA 0.000 56.075 56.048 0.044 0.000 1.023 -5 H CB 0.000 29.776 29.762 0.023 0.000 1.292 -4 H N 2.082 121.181 119.070 0.047 0.000 2.562 -4 H HA 0.500 5.057 4.556 0.002 0.000 0.314 -4 H C -0.933 174.424 175.328 0.048 0.000 1.079 -4 H CA -0.315 55.731 56.048 -0.004 0.000 1.349 -4 H CB 1.059 30.826 29.762 0.008 0.000 1.432 -4 H HN 0.629 nan 8.280 nan 0.000 0.479 -3 S N 4.580 119.978 115.700 -0.503 0.000 2.537 -3 S HA 0.167 4.638 4.470 0.002 0.000 0.301 -3 S C -0.327 173.920 174.600 -0.588 0.000 1.092 -3 S CA -0.983 56.989 58.200 -0.379 0.000 1.048 -3 S CB 1.882 64.972 63.200 -0.183 0.000 1.053 -3 S HN 0.634 nan 8.310 nan 0.000 0.501 -2 Q N 2.055 121.667 119.800 -0.315 0.000 2.392 -2 Q HA 0.157 4.498 4.340 0.002 0.000 0.262 -2 Q C -0.235 175.681 176.000 -0.141 0.000 1.003 -2 Q CA 0.071 55.756 55.803 -0.196 0.000 0.888 -2 Q CB 0.281 28.971 28.738 -0.078 0.000 1.260 -2 Q HN 0.544 nan 8.270 nan 0.000 0.435 -1 D N 2.401 122.760 120.400 -0.069 0.000 2.390 -1 D HA 0.093 4.734 4.640 0.002 0.000 0.236 -1 D C -2.090 174.177 176.300 -0.054 0.000 1.189 -1 D CA -1.004 52.971 54.000 -0.043 0.000 0.887 -1 D CB -0.229 40.570 40.800 -0.001 0.000 1.198 -1 D HN 0.190 nan 8.370 nan 0.000 0.444 0 P HA 0.014 nan 4.420 nan 0.000 0.264 0 P C 0.327 177.590 177.300 -0.060 0.000 1.183 0 P CA 0.399 63.459 63.100 -0.066 0.000 0.763 0 P CB 0.357 32.025 31.700 -0.053 0.000 0.807 1 M N 1.616 121.164 119.600 -0.086 0.000 2.495 1 M HA 0.108 4.589 4.480 0.002 0.000 0.237 1 M C 0.230 176.496 176.300 -0.057 0.000 1.131 1 M CA 0.649 55.906 55.300 -0.072 0.000 1.032 1 M CB -0.114 32.428 32.600 -0.097 0.000 1.513 1 M HN 0.239 nan 8.290 nan 0.000 0.488 2 L N -0.512 120.674 121.223 -0.061 0.000 2.322 2 L HA 0.472 4.813 4.340 0.002 0.000 0.269 2 L C 0.645 177.513 176.870 -0.004 0.000 1.012 2 L CA -0.999 53.827 54.840 -0.023 0.000 0.815 2 L CB 1.723 43.766 42.059 -0.026 0.000 1.295 2 L HN 0.067 nan 8.230 nan 0.000 0.438 3 S N 0.149 115.860 115.700 0.018 0.000 2.593 3 S HA 0.158 4.629 4.470 0.002 0.000 0.269 3 S C 0.791 175.404 174.600 0.023 0.000 1.334 3 S CA -0.480 57.733 58.200 0.022 0.000 1.015 3 S CB 1.016 64.236 63.200 0.033 0.000 0.912 3 S HN 0.653 nan 8.310 nan 0.000 0.541 4 K N 0.679 121.091 120.400 0.020 0.000 2.063 4 K HA -0.144 4.177 4.320 0.002 0.000 0.208 4 K C 1.345 177.962 176.600 0.028 0.000 1.048 4 K CA 1.917 58.215 56.287 0.019 0.000 0.928 4 K CB -0.322 32.188 32.500 0.016 0.000 0.713 4 K HN 0.621 nan 8.250 nan 0.000 0.442 5 D N 0.789 121.215 120.400 0.042 0.000 2.117 5 D HA -0.107 4.534 4.640 0.002 0.000 0.198 5 D C 1.888 178.218 176.300 0.050 0.000 0.982 5 D CA 0.823 54.858 54.000 0.058 0.000 0.828 5 D CB -0.066 40.796 40.800 0.102 0.000 0.967 5 D HN 0.058 nan 8.370 nan 0.000 0.464 6 I N 0.935 121.542 120.570 0.062 0.000 2.315 6 I HA -0.175 3.996 4.170 0.002 0.000 0.248 6 I C 2.440 178.589 176.117 0.054 0.000 1.117 6 I CA 0.649 61.989 61.300 0.067 0.000 1.404 6 I CB -0.647 37.408 38.000 0.091 0.000 1.071 6 I HN 0.033 nan 8.210 nan 0.000 0.419 7 I N 0.764 121.357 120.570 0.038 0.000 2.127 7 I HA -0.364 3.807 4.170 0.002 0.000 0.241 7 I C 2.680 178.809 176.117 0.021 0.000 1.075 7 I CA 1.546 62.861 61.300 0.024 0.000 1.334 7 I CB -0.410 37.594 38.000 0.006 0.000 1.040 7 I HN 0.206 nan 8.210 nan 0.000 0.405 8 K N 1.243 121.652 120.400 0.014 0.000 2.032 8 K HA -0.192 4.129 4.320 0.002 0.000 0.209 8 K C 2.190 178.789 176.600 -0.002 0.000 1.048 8 K CA 1.528 57.819 56.287 0.006 0.000 0.927 8 K CB -0.124 32.379 32.500 0.004 0.000 0.712 8 K HN 0.248 nan 8.250 nan 0.000 0.441 9 L N 0.885 122.098 121.223 -0.017 0.000 2.056 9 L HA -0.182 4.159 4.340 0.002 0.000 0.207 9 L C 2.413 179.284 176.870 0.002 0.000 1.078 9 L CA 0.915 55.730 54.840 -0.041 0.000 0.749 9 L CB -0.308 41.688 42.059 -0.104 0.000 0.901 9 L HN 0.230 nan 8.230 nan 0.000 0.433 10 L N -0.610 120.635 121.223 0.037 0.000 2.056 10 L HA -0.190 4.151 4.340 0.002 0.000 0.207 10 L C 2.418 179.323 176.870 0.058 0.000 1.078 10 L CA 0.993 55.877 54.840 0.073 0.000 0.749 10 L CB -0.609 41.523 42.059 0.122 0.000 0.901 10 L HN 0.342 nan 8.230 nan 0.000 0.433 11 N N 0.172 118.896 118.700 0.040 0.000 2.120 11 N HA -0.194 4.547 4.740 0.002 0.000 0.188 11 N C 1.738 177.268 175.510 0.033 0.000 1.024 11 N CA 1.307 54.377 53.050 0.032 0.000 0.852 11 N CB -0.081 38.418 38.487 0.021 0.000 1.003 11 N HN 0.421 nan 8.380 nan 0.000 0.424 12 E N 0.458 120.673 120.200 0.025 0.000 2.118 12 E HA -0.227 4.124 4.350 0.002 0.000 0.195 12 E C 1.864 178.487 176.600 0.039 0.000 0.992 12 E CA 0.946 57.361 56.400 0.026 0.000 0.804 12 E CB -0.016 29.689 29.700 0.009 0.000 0.741 12 E HN 0.224 nan 8.360 nan 0.000 0.458 13 Q N 0.480 120.305 119.800 0.042 0.000 2.079 13 Q HA -0.119 4.222 4.340 0.002 0.000 0.200 13 Q C 2.098 178.145 176.000 0.080 0.000 0.974 13 Q CA 1.029 56.872 55.803 0.066 0.000 0.840 13 Q CB -0.090 28.701 28.738 0.089 0.000 0.898 13 Q HN 0.109 nan 8.270 nan 0.000 0.430 14 V N 1.395 121.347 119.914 0.063 0.000 2.282 14 V HA -0.329 3.792 4.120 0.002 0.000 0.249 14 V C 1.949 178.084 176.094 0.068 0.000 1.057 14 V CA 2.155 64.488 62.300 0.055 0.000 1.032 14 V CB -0.709 31.137 31.823 0.039 0.000 0.645 14 V HN 0.480 nan 8.190 nan 0.000 0.447 15 N N -0.104 118.635 118.700 0.065 0.000 2.188 15 N HA -0.137 4.604 4.740 0.002 0.000 0.184 15 N C 1.851 177.415 175.510 0.090 0.000 1.018 15 N CA 1.135 54.228 53.050 0.071 0.000 0.858 15 N CB -0.208 38.312 38.487 0.056 0.000 0.989 15 N HN 0.545 nan 8.380 nan 0.000 0.426 16 K N 1.054 121.512 120.400 0.097 0.000 2.063 16 K HA -0.097 4.224 4.320 0.002 0.000 0.208 16 K C 1.699 178.394 176.600 0.157 0.000 1.048 16 K CA 0.892 57.254 56.287 0.126 0.000 0.928 16 K CB 0.046 32.607 32.500 0.103 0.000 0.713 16 K HN 0.165 nan 8.250 nan 0.000 0.442 17 E N 0.622 120.914 120.200 0.153 0.000 2.072 17 E HA -0.129 4.222 4.350 0.002 0.000 0.191 17 E C 2.015 178.714 176.600 0.165 0.000 0.985 17 E CA 1.153 57.661 56.400 0.180 0.000 0.801 17 E CB -0.114 29.691 29.700 0.175 0.000 0.750 17 E HN 0.360 nan 8.360 nan 0.000 0.452 18 M N 0.803 120.489 119.600 0.144 0.000 2.117 18 M HA -0.148 4.333 4.480 0.002 0.000 0.262 18 M C 2.223 178.593 176.300 0.116 0.000 1.065 18 M CA 1.032 56.422 55.300 0.152 0.000 1.114 18 M CB -0.369 32.314 32.600 0.138 0.000 1.361 18 M HN 0.095 nan 8.290 nan 0.000 0.408 19 N N 0.048 118.811 118.700 0.106 0.000 2.069 19 N HA -0.153 4.588 4.740 0.002 0.000 0.191 19 N C 1.530 177.075 175.510 0.057 0.000 1.031 19 N CA 1.773 54.869 53.050 0.077 0.000 0.852 19 N CB 0.093 38.632 38.487 0.087 0.000 1.018 19 N HN 0.228 nan 8.380 nan 0.000 0.423 20 S N 0.112 115.899 115.700 0.144 0.000 2.359 20 S HA -0.150 4.321 4.470 0.002 0.000 0.224 20 S C 2.025 176.714 174.600 0.150 0.000 1.035 20 S CA 1.373 59.678 58.200 0.175 0.000 1.018 20 S CB -0.513 62.938 63.200 0.417 0.000 0.876 20 S HN 0.493 nan 8.310 nan 0.000 0.448 21 S N 2.228 118.018 115.700 0.150 0.000 2.359 21 S HA -0.209 4.262 4.470 0.002 0.000 0.223 21 S C 1.806 176.446 174.600 0.066 0.000 1.039 21 S CA 1.607 59.871 58.200 0.106 0.000 1.042 21 S CB -0.623 62.633 63.200 0.093 0.000 0.915 21 S HN 0.472 nan 8.310 nan 0.000 0.439 22 N N 1.372 120.095 118.700 0.038 0.000 2.104 22 N HA -0.080 4.661 4.740 0.002 0.000 0.190 22 N C 1.688 177.204 175.510 0.011 0.000 1.024 22 N CA 1.322 54.386 53.050 0.024 0.000 0.853 22 N CB -0.921 37.577 38.487 0.019 0.000 1.008 22 N HN 0.410 nan 8.380 nan 0.000 0.424 23 L N 0.178 121.350 121.223 -0.084 0.000 2.017 23 L HA -0.127 4.214 4.340 0.002 0.000 0.208 23 L C 1.744 178.505 176.870 -0.182 0.000 1.073 23 L CA 1.621 56.339 54.840 -0.203 0.000 0.745 23 L CB -0.832 40.920 42.059 -0.513 0.000 0.894 23 L HN 0.089 nan 8.230 nan 0.000 0.432 24 Y N -1.579 118.721 120.300 0.000 0.000 2.314 24 Y HA -0.153 4.399 4.550 0.002 0.000 0.293 24 Y C 2.442 178.387 175.900 0.075 0.000 1.129 24 Y CA 0.988 59.109 58.100 0.034 0.000 1.201 24 Y CB -0.506 37.999 38.460 0.075 0.000 0.999 24 Y HN 0.138 nan 8.280 nan 0.000 0.541 25 M N -1.014 118.705 119.600 0.197 0.000 2.117 25 M HA -0.210 4.271 4.480 0.002 0.000 0.262 25 M C 2.487 178.932 176.300 0.243 0.000 1.065 25 M CA 1.455 56.876 55.300 0.201 0.000 1.114 25 M CB -1.361 31.312 32.600 0.123 0.000 1.361 25 M HN 0.219 nan 8.290 nan 0.000 0.408 26 S N 0.027 115.853 115.700 0.210 0.000 2.355 26 S HA -0.078 4.393 4.470 0.002 0.000 0.222 26 S C 1.980 176.784 174.600 0.339 0.000 1.031 26 S CA 1.085 59.459 58.200 0.290 0.000 0.993 26 S CB -0.011 63.367 63.200 0.297 0.000 0.859 26 S HN 0.420 nan 8.310 nan 0.000 0.453 27 M N 0.753 120.439 119.600 0.142 0.000 2.117 27 M HA -0.085 4.396 4.480 0.002 0.000 0.262 27 M C 2.555 178.926 176.300 0.117 0.000 1.065 27 M CA 1.639 56.845 55.300 -0.158 0.000 1.114 27 M CB -0.586 31.806 32.600 -0.346 0.000 1.361 27 M HN 0.444 nan 8.290 nan 0.000 0.408 28 S N -0.240 115.601 115.700 0.235 0.000 2.359 28 S HA -0.197 4.274 4.470 0.002 0.000 0.224 28 S C 2.079 176.929 174.600 0.416 0.000 1.035 28 S CA 2.107 60.495 58.200 0.314 0.000 1.018 28 S CB -0.381 63.074 63.200 0.424 0.000 0.876 28 S HN 0.504 nan 8.310 nan 0.000 0.448 29 S N -0.577 115.387 115.700 0.441 0.000 2.370 29 S HA -0.170 4.301 4.470 0.002 0.000 0.226 29 S C 1.474 176.336 174.600 0.437 0.000 1.033 29 S CA 1.622 60.083 58.200 0.435 0.000 1.011 29 S CB -0.863 62.539 63.200 0.337 0.000 0.852 29 S HN 0.793 nan 8.310 nan 0.000 0.457 30 W N 1.287 122.762 121.300 0.292 0.000 2.335 30 W HA -0.219 4.442 4.660 0.001 0.000 0.311 30 W C 2.572 179.284 176.519 0.322 0.000 1.213 30 W CA 1.789 59.331 57.345 0.329 0.000 1.274 30 W CB -0.858 28.769 29.460 0.279 0.000 1.148 30 W HN 0.363 nan 8.180 nan 0.000 0.498 31 C N -0.990 118.652 119.300 0.569 0.000 2.432 31 C HA -0.230 4.231 4.460 0.002 0.000 0.277 31 C C 2.433 177.530 174.990 0.179 0.000 1.249 31 C CA 1.161 60.403 59.018 0.373 0.000 1.725 31 C CB -1.766 26.111 27.740 0.229 0.000 2.028 31 C HN 0.426 nan 8.230 nan 0.000 0.477 32 Y N 1.331 121.740 120.300 0.183 0.000 2.207 32 Y HA -0.213 4.338 4.550 0.001 0.000 0.287 32 Y C 2.833 178.742 175.900 0.015 0.000 1.156 32 Y CA 1.748 59.905 58.100 0.094 0.000 1.182 32 Y CB -0.386 38.123 38.460 0.083 0.000 0.979 32 Y HN 0.491 nan 8.280 nan 0.000 0.521 33 T N -3.645 110.989 114.554 0.134 0.000 3.129 33 T HA -0.029 4.322 4.350 0.002 0.000 0.251 33 T C 0.593 175.031 174.700 -0.436 0.000 1.117 33 T CA 0.626 62.656 62.100 -0.117 0.000 1.034 33 T CB -0.230 68.545 68.868 -0.154 0.000 0.968 33 T HN 0.410 nan 8.240 nan 0.000 0.526 34 H N 0.704 119.619 119.070 -0.258 0.000 2.492 34 H HA 0.406 4.963 4.556 0.002 0.000 0.264 34 H C 0.340 175.612 175.328 -0.093 0.000 1.150 34 H CA -0.175 55.689 56.048 -0.307 0.000 0.962 34 H CB 0.495 29.805 29.762 -0.754 0.000 1.766 34 H HN 0.307 nan 8.280 nan 0.000 0.589 35 S N 0.473 116.195 115.700 0.036 0.000 3.228 35 S HA -0.172 4.299 4.470 0.002 0.000 0.282 35 S C 0.465 175.128 174.600 0.105 0.000 1.286 35 S CA 0.382 58.625 58.200 0.072 0.000 1.066 35 S CB -1.623 61.614 63.200 0.060 0.000 1.277 35 S HN 0.403 nan 8.310 nan 0.000 0.661 36 L N 2.251 123.537 121.223 0.106 0.000 2.701 36 L HA 0.285 4.626 4.340 0.002 0.000 0.237 36 L C 1.248 178.103 176.870 -0.024 0.000 1.204 36 L CA -0.400 54.494 54.840 0.090 0.000 1.109 36 L CB 0.322 42.478 42.059 0.163 0.000 1.409 36 L HN 0.201 nan 8.230 nan 0.000 0.428 37 D N 0.109 120.497 120.400 -0.020 0.000 2.269 37 D HA -0.116 4.525 4.640 0.002 0.000 0.208 37 D C 1.725 177.934 176.300 -0.152 0.000 0.963 37 D CA 0.991 54.910 54.000 -0.136 0.000 0.864 37 D CB 0.155 41.043 40.800 0.146 0.000 0.936 37 D HN 0.386 nan 8.370 nan 0.000 0.505 38 G N 1.026 109.798 108.800 -0.048 0.000 2.414 38 G HA2 -0.132 3.829 3.960 0.002 0.000 0.215 38 G HA3 -0.132 3.829 3.960 0.002 0.000 0.215 38 G C 1.821 176.725 174.900 0.008 0.000 1.188 38 G CA 1.510 46.596 45.100 -0.024 0.000 0.783 38 G HN 0.480 nan 8.290 nan 0.000 0.537 39 A N 0.829 123.664 122.820 0.026 0.000 1.933 39 A HA 0.178 4.499 4.320 0.002 0.000 0.218 39 A C 2.676 180.327 177.584 0.111 0.000 1.175 39 A CA 2.032 54.173 52.037 0.172 0.000 0.628 39 A CB -1.052 18.111 19.000 0.273 0.000 0.814 39 A HN 0.542 nan 8.150 nan 0.000 0.444 40 G N 0.126 108.790 108.800 -0.227 0.000 2.459 40 G HA2 -0.222 3.739 3.960 0.002 0.000 0.217 40 G HA3 -0.222 3.739 3.960 0.002 0.000 0.217 40 G C 1.507 176.232 174.900 -0.292 0.000 1.183 40 G CA 1.329 46.010 45.100 -0.698 0.000 0.776 40 G HN 0.530 nan 8.290 nan 0.000 0.552 41 L N -0.365 120.758 121.223 -0.167 0.000 2.017 41 L HA 0.090 4.431 4.340 0.002 0.000 0.208 41 L C 2.487 179.506 176.870 0.249 0.000 1.073 41 L CA 1.815 56.766 54.840 0.185 0.000 0.745 41 L CB -0.745 41.410 42.059 0.160 0.000 0.894 41 L HN 0.228 nan 8.230 nan 0.000 0.432 42 F N -0.166 119.837 119.950 0.088 0.000 2.065 42 F HA -0.264 4.264 4.527 0.001 0.000 0.298 42 F C 2.048 177.946 175.800 0.163 0.000 1.112 42 F CA 2.114 60.170 58.000 0.094 0.000 1.212 42 F CB -0.341 38.686 39.000 0.044 0.000 0.975 42 F HN 0.068 nan 8.300 nan 0.000 0.476 43 L N -1.233 120.129 121.223 0.231 0.000 2.156 43 L HA -0.150 4.191 4.340 0.002 0.000 0.208 43 L C 2.349 179.336 176.870 0.195 0.000 1.095 43 L CA 1.045 55.998 54.840 0.189 0.000 0.770 43 L CB -0.801 41.438 42.059 0.300 0.000 0.914 43 L HN 0.251 nan 8.230 nan 0.000 0.439 44 F N 1.305 121.331 119.950 0.126 0.000 2.113 44 F HA -0.235 4.293 4.527 0.001 0.000 0.297 44 F C 2.171 178.001 175.800 0.050 0.000 1.103 44 F CA 1.731 59.814 58.000 0.139 0.000 1.248 44 F CB -0.093 39.043 39.000 0.226 0.000 0.999 44 F HN 0.075 nan 8.300 nan 0.000 0.475 45 D N -0.933 119.589 120.400 0.204 0.000 2.144 45 D HA -0.211 4.430 4.640 0.002 0.000 0.199 45 D C 1.989 178.211 176.300 -0.130 0.000 0.984 45 D CA 1.665 55.683 54.000 0.031 0.000 0.834 45 D CB -0.600 40.242 40.800 0.070 0.000 0.955 45 D HN 0.449 nan 8.370 nan 0.000 0.465 46 H N 0.732 119.609 119.070 -0.321 0.000 2.357 46 H HA 0.048 4.605 4.556 0.001 0.000 0.301 46 H C 1.882 177.060 175.328 -0.251 0.000 1.082 46 H CA 1.907 57.736 56.048 -0.365 0.000 1.342 46 H CB -0.218 29.213 29.762 -0.551 0.000 1.389 46 H HN 0.037 nan 8.280 nan 0.000 0.511 47 A N 0.985 123.667 122.820 -0.229 0.000 1.892 47 A HA -0.175 4.146 4.320 0.002 0.000 0.218 47 A C 2.651 180.103 177.584 -0.221 0.000 1.188 47 A CA 2.216 54.164 52.037 -0.148 0.000 0.631 47 A CB -1.512 17.454 19.000 -0.055 0.000 0.822 47 A HN 0.624 nan 8.150 nan 0.000 0.447 48 A N -0.707 121.926 122.820 -0.313 0.000 1.933 48 A HA -0.157 4.164 4.320 0.002 0.000 0.218 48 A C 1.969 179.461 177.584 -0.152 0.000 1.175 48 A CA 2.195 54.089 52.037 -0.239 0.000 0.628 48 A CB -0.460 18.364 19.000 -0.293 0.000 0.814 48 A HN 0.527 nan 8.150 nan 0.000 0.444 49 E N 0.284 120.343 120.200 -0.234 0.000 2.150 49 E HA -0.151 4.200 4.350 0.002 0.000 0.193 49 E C 1.849 178.126 176.600 -0.538 0.000 0.985 49 E CA 1.361 57.571 56.400 -0.317 0.000 0.814 49 E CB -0.155 29.392 29.700 -0.255 0.000 0.752 49 E HN 0.561 nan 8.360 nan 0.000 0.466 50 E N -0.505 119.450 120.200 -0.409 0.000 2.106 50 E HA -0.194 4.157 4.350 0.002 0.000 0.192 50 E C 1.918 178.483 176.600 -0.059 0.000 0.984 50 E CA 0.915 57.181 56.400 -0.225 0.000 0.806 50 E CB -0.642 29.021 29.700 -0.061 0.000 0.750 50 E HN 0.436 nan 8.360 nan 0.000 0.458 51 Y N 2.387 122.600 120.300 -0.145 0.000 2.224 51 Y HA -0.165 4.386 4.550 0.001 0.000 0.289 51 Y C 2.034 177.892 175.900 -0.070 0.000 1.146 51 Y CA 1.439 59.491 58.100 -0.079 0.000 1.182 51 Y CB 0.168 38.576 38.460 -0.086 0.000 0.983 51 Y HN -0.068 nan 8.280 nan 0.000 0.524 52 E N -0.427 119.692 120.200 -0.134 0.000 2.118 52 E HA -0.241 4.110 4.350 0.002 0.000 0.195 52 E C 1.980 178.525 176.600 -0.091 0.000 0.992 52 E CA 1.881 58.181 56.400 -0.167 0.000 0.804 52 E CB -0.618 29.000 29.700 -0.135 0.000 0.741 52 E HN 0.758 nan 8.360 nan 0.000 0.458 53 H N 0.475 119.540 119.070 -0.008 0.000 2.321 53 H HA -0.029 4.528 4.556 0.002 0.000 0.300 53 H C 2.169 177.462 175.328 -0.057 0.000 1.087 53 H CA 0.883 56.963 56.048 0.052 0.000 1.319 53 H CB 0.030 29.868 29.762 0.126 0.000 1.379 53 H HN 0.197 nan 8.280 nan 0.000 0.501 54 A N 1.716 124.545 122.820 0.015 0.000 1.892 54 A HA -0.246 4.075 4.320 0.002 0.000 0.218 54 A C 2.136 179.635 177.584 -0.142 0.000 1.188 54 A CA 1.858 53.850 52.037 -0.075 0.000 0.631 54 A CB -0.397 18.531 19.000 -0.119 0.000 0.822 54 A HN 0.327 nan 8.150 nan 0.000 0.447 55 K N -0.373 119.853 120.400 -0.289 0.000 2.063 55 K HA -0.166 4.155 4.320 0.002 0.000 0.208 55 K C 2.128 178.679 176.600 -0.082 0.000 1.048 55 K CA 1.754 57.897 56.287 -0.240 0.000 0.928 55 K CB -0.204 32.107 32.500 -0.314 0.000 0.713 55 K HN 0.449 nan 8.250 nan 0.000 0.442 56 K N 0.743 121.124 120.400 -0.032 0.000 2.097 56 K HA -0.083 4.238 4.320 0.002 0.000 0.205 56 K C 2.140 178.898 176.600 0.262 0.000 1.050 56 K CA 0.983 57.302 56.287 0.054 0.000 0.938 56 K CB -0.087 32.346 32.500 -0.112 0.000 0.718 56 K HN 0.086 nan 8.250 nan 0.000 0.442 57 L N 0.677 122.037 121.223 0.227 0.000 2.056 57 L HA -0.164 4.177 4.340 0.002 0.000 0.207 57 L C 2.296 179.249 176.870 0.138 0.000 1.078 57 L CA 1.000 55.982 54.840 0.237 0.000 0.749 57 L CB -0.363 41.757 42.059 0.102 0.000 0.901 57 L HN 0.143 nan 8.230 nan 0.000 0.433 58 I N -0.060 120.542 120.570 0.055 0.000 2.163 58 I HA -0.340 3.831 4.170 0.002 0.000 0.243 58 I C 2.428 178.547 176.117 0.004 0.000 1.085 58 I CA 1.594 62.901 61.300 0.012 0.000 1.347 58 I CB -0.223 37.761 38.000 -0.027 0.000 1.044 58 I HN 0.153 nan 8.210 nan 0.000 0.408 59 I N -0.089 120.491 120.570 0.017 0.000 2.151 59 I HA -0.360 3.811 4.170 0.002 0.000 0.243 59 I C 2.473 178.581 176.117 -0.014 0.000 1.080 59 I CA 1.667 62.969 61.300 0.005 0.000 1.339 59 I CB -0.418 37.594 38.000 0.020 0.000 1.039 59 I HN 0.167 nan 8.210 nan 0.000 0.409 60 F N 1.299 121.131 119.950 -0.198 0.000 2.171 60 F HA -0.190 4.338 4.527 0.001 0.000 0.300 60 F C 2.171 177.811 175.800 -0.266 0.000 1.090 60 F CA 1.570 59.328 58.000 -0.403 0.000 1.293 60 F CB -0.237 38.163 39.000 -0.999 0.000 1.013 60 F HN -0.105 nan 8.300 nan 0.000 0.486 61 L N -0.093 121.029 121.223 -0.169 0.000 2.017 61 L HA -0.262 4.079 4.340 0.002 0.000 0.208 61 L C 2.334 179.082 176.870 -0.203 0.000 1.073 61 L CA 1.306 56.029 54.840 -0.196 0.000 0.745 61 L CB -0.957 41.064 42.059 -0.063 0.000 0.894 61 L HN 0.121 nan 8.230 nan 0.000 0.432 62 N N 0.494 119.112 118.700 -0.137 0.000 2.061 62 N HA -0.246 4.495 4.740 0.002 0.000 0.193 62 N C 1.711 177.133 175.510 -0.148 0.000 1.030 62 N CA 1.869 54.851 53.050 -0.114 0.000 0.856 62 N CB -0.367 38.076 38.487 -0.073 0.000 1.023 62 N HN 0.554 nan 8.380 nan 0.000 0.424 63 E N 0.249 120.336 120.200 -0.188 0.000 2.204 63 E HA -0.100 4.251 4.350 0.002 0.000 0.195 63 E C 0.646 177.101 176.600 -0.242 0.000 0.990 63 E CA 0.911 57.197 56.400 -0.189 0.000 0.821 63 E CB -0.209 29.388 29.700 -0.172 0.000 0.750 63 E HN 0.260 nan 8.360 nan 0.000 0.477 64 N N 1.089 119.576 118.700 -0.355 0.000 2.370 64 N HA -0.000 4.741 4.740 0.002 0.000 0.198 64 N C -0.426 174.961 175.510 -0.206 0.000 1.156 64 N CA 0.206 53.058 53.050 -0.329 0.000 0.839 64 N CB 0.098 38.284 38.487 -0.501 0.000 0.989 64 N HN 0.141 nan 8.380 nan 0.000 0.468 65 N N 0.117 118.719 118.700 -0.163 0.000 2.721 65 N HA -0.150 4.591 4.740 0.002 0.000 0.249 65 N C -1.171 174.274 175.510 -0.109 0.000 1.072 65 N CA 0.434 53.413 53.050 -0.118 0.000 0.710 65 N CB -1.390 37.036 38.487 -0.102 0.000 0.993 65 N HN 0.004 nan 8.380 nan 0.000 0.547 66 V N 0.732 120.572 119.914 -0.123 0.000 2.370 66 V HA 0.357 4.478 4.120 0.002 0.000 0.279 66 V C -1.831 174.222 176.094 -0.069 0.000 1.029 66 V CA -1.541 60.702 62.300 -0.094 0.000 0.870 66 V CB 1.719 33.477 31.823 -0.108 0.000 0.984 66 V HN -0.027 nan 8.190 nan 0.000 0.451 67 P HA 0.063 nan 4.420 nan 0.000 0.264 67 P C -0.343 176.941 177.300 -0.025 0.000 1.193 67 P CA 0.099 63.178 63.100 -0.035 0.000 0.763 67 P CB 0.375 32.059 31.700 -0.027 0.000 0.810 68 V N 5.120 125.022 119.914 -0.020 0.000 2.555 68 V HA 0.048 4.169 4.120 0.002 0.000 0.286 68 V C 0.644 176.738 176.094 -0.000 0.000 1.044 68 V CA 0.377 62.673 62.300 -0.008 0.000 1.026 68 V CB 0.356 32.176 31.823 -0.005 0.000 0.981 68 V HN 0.494 nan 8.190 nan 0.000 0.480 69 Q N 4.823 124.627 119.800 0.006 0.000 2.607 69 Q HA 0.483 4.824 4.340 0.002 0.000 0.247 69 Q C -1.033 174.978 176.000 0.017 0.000 1.033 69 Q CA -0.083 55.725 55.803 0.010 0.000 0.769 69 Q CB 1.283 30.025 28.738 0.008 0.000 1.169 69 Q HN 0.657 nan 8.270 nan 0.000 0.508 70 L N 2.242 123.477 121.223 0.020 0.000 2.281 70 L HA 0.409 4.750 4.340 0.002 0.000 0.285 70 L C 0.667 177.553 176.870 0.026 0.000 1.074 70 L CA -0.329 54.527 54.840 0.028 0.000 0.817 70 L CB 0.508 42.587 42.059 0.034 0.000 1.168 70 L HN 0.513 nan 8.230 nan 0.000 0.434 71 T N -0.811 113.760 114.554 0.028 0.000 2.937 71 T HA 0.415 4.766 4.350 0.002 0.000 0.283 71 T C 0.242 174.957 174.700 0.025 0.000 1.012 71 T CA -0.855 61.259 62.100 0.024 0.000 0.997 71 T CB 1.431 70.314 68.868 0.024 0.000 1.136 71 T HN 0.407 nan 8.240 nan 0.000 0.551 72 S N 1.296 117.008 115.700 0.020 0.000 2.549 72 S HA 0.417 4.888 4.470 0.002 0.000 0.283 72 S C 0.049 174.661 174.600 0.021 0.000 1.320 72 S CA -0.666 57.545 58.200 0.018 0.000 1.058 72 S CB -0.333 62.874 63.200 0.013 0.000 0.882 72 S HN 0.544 nan 8.310 nan 0.000 0.498 73 I N 1.479 122.061 120.570 0.021 0.000 2.545 73 I HA 0.320 4.491 4.170 0.002 0.000 0.292 73 I C 0.307 176.432 176.117 0.013 0.000 1.040 73 I CA -0.708 60.605 61.300 0.021 0.000 1.068 73 I CB 1.625 39.643 38.000 0.029 0.000 1.251 73 I HN 0.409 nan 8.210 nan 0.000 0.424 74 S N 3.032 118.737 115.700 0.008 0.000 2.566 74 S HA 0.298 4.769 4.470 0.002 0.000 0.280 74 S C 0.682 175.283 174.600 0.001 0.000 1.343 74 S CA -0.481 57.720 58.200 0.002 0.000 1.036 74 S CB 0.816 64.014 63.200 -0.003 0.000 0.866 74 S HN 0.783 nan 8.310 nan 0.000 0.526 75 A N 4.049 126.868 122.820 -0.003 0.000 2.555 75 A HA 0.349 4.670 4.320 0.002 0.000 0.233 75 A C -1.618 175.969 177.584 0.005 0.000 1.060 75 A CA -0.832 51.203 52.037 -0.003 0.000 0.759 75 A CB -0.676 18.312 19.000 -0.020 0.000 0.995 75 A HN 0.596 nan 8.150 nan 0.000 0.506 76 P HA 0.231 nan 4.420 nan 0.000 0.274 76 P C -0.297 177.035 177.300 0.052 0.000 1.237 76 P CA -0.418 62.694 63.100 0.020 0.000 0.793 76 P CB 0.460 32.181 31.700 0.034 0.000 0.977 77 E N 0.606 120.815 120.200 0.015 0.000 2.452 77 E HA -0.134 4.217 4.350 0.002 0.000 0.261 77 E C 0.621 177.201 176.600 -0.033 0.000 0.987 77 E CA 0.706 57.061 56.400 -0.075 0.000 0.926 77 E CB 0.039 29.590 29.700 -0.248 0.000 0.934 77 E HN 0.636 nan 8.360 nan 0.000 0.452 78 H N 1.156 120.078 119.070 -0.247 0.000 3.058 78 H HA 0.405 4.962 4.556 0.002 0.000 0.258 78 H C -0.248 174.990 175.328 -0.149 0.000 1.015 78 H CA -0.584 55.430 56.048 -0.056 0.000 1.210 78 H CB 0.446 30.238 29.762 0.052 0.000 1.481 78 H HN 0.157 nan 8.280 nan 0.000 0.492 79 K N 1.199 121.057 120.400 -0.902 0.000 2.185 79 K HA 0.410 4.731 4.320 0.002 0.000 0.269 79 K C -1.590 174.409 176.600 -1.002 0.000 0.987 79 K CA -0.562 55.333 56.287 -0.654 0.000 0.865 79 K CB 1.493 33.657 32.500 -0.561 0.000 1.090 79 K HN 0.029 nan 8.250 nan 0.000 0.450 80 F N 0.087 119.822 119.950 -0.357 0.000 2.629 80 F HA 0.257 4.786 4.527 0.002 0.000 0.316 80 F C 1.227 176.696 175.800 -0.551 0.000 1.081 80 F CA -0.805 56.794 58.000 -0.668 0.000 0.954 80 F CB 1.895 40.173 39.000 -1.203 0.000 1.337 80 F HN 0.518 nan 8.300 nan 0.000 0.474 81 E N 0.625 120.673 120.200 -0.253 0.000 2.216 81 E HA 0.381 4.732 4.350 0.002 0.000 0.192 81 E C 0.583 177.110 176.600 -0.121 0.000 0.973 81 E CA 0.395 56.729 56.400 -0.110 0.000 0.851 81 E CB 0.643 30.307 29.700 -0.059 0.000 0.804 81 E HN 0.774 nan 8.360 nan 0.000 0.477 82 G N -0.117 108.446 108.800 -0.396 0.000 2.315 82 G HA2 0.056 4.017 3.960 0.002 0.000 0.294 82 G HA3 0.056 4.017 3.960 0.002 0.000 0.294 82 G C -0.267 174.495 174.900 -0.231 0.000 1.300 82 G CA -0.652 44.319 45.100 -0.215 0.000 0.843 82 G HN 0.022 nan 8.290 nan 0.000 0.527 83 L N 0.348 121.591 121.223 0.034 0.000 2.012 83 L HA 0.030 4.371 4.340 0.002 0.000 0.210 83 L C 2.922 179.877 176.870 0.142 0.000 1.073 83 L CA 3.588 58.503 54.840 0.126 0.000 0.748 83 L CB -0.833 41.328 42.059 0.169 0.000 0.891 83 L HN 0.713 nan 8.230 nan 0.000 0.431 84 T N -0.766 113.835 114.554 0.077 0.000 2.684 84 T HA -0.255 4.096 4.350 0.002 0.000 0.267 84 T C 1.773 176.521 174.700 0.079 0.000 1.036 84 T CA 1.614 63.761 62.100 0.079 0.000 1.148 84 T CB -0.326 68.563 68.868 0.035 0.000 0.863 84 T HN 0.460 nan 8.240 nan 0.000 0.436 85 Q N 0.503 120.308 119.800 0.010 0.000 2.124 85 Q HA -0.092 4.249 4.340 0.002 0.000 0.202 85 Q C 2.377 178.356 176.000 -0.035 0.000 0.977 85 Q CA 1.296 57.093 55.803 -0.010 0.000 0.850 85 Q CB -0.365 28.346 28.738 -0.045 0.000 0.901 85 Q HN 0.551 nan 8.270 nan 0.000 0.429 86 I N -0.060 120.426 120.570 -0.141 0.000 2.179 86 I HA -0.282 3.889 4.170 0.002 0.000 0.242 86 I C 1.966 177.971 176.117 -0.187 0.000 1.088 86 I CA 1.263 62.375 61.300 -0.313 0.000 1.357 86 I CB -0.291 37.396 38.000 -0.523 0.000 1.051 86 I HN 0.128 nan 8.210 nan 0.000 0.409 87 F N 0.640 120.605 119.950 0.025 0.000 2.325 87 F HA -0.162 4.366 4.527 0.002 0.000 0.299 87 F C 2.625 178.538 175.800 0.188 0.000 1.090 87 F CA 1.120 59.208 58.000 0.146 0.000 1.392 87 F CB -0.377 38.666 39.000 0.073 0.000 1.053 87 F HN 0.072 nan 8.300 nan 0.000 0.521 88 Q N 0.167 120.112 119.800 0.242 0.000 2.046 88 Q HA -0.194 4.147 4.340 0.002 0.000 0.200 88 Q C 2.198 178.302 176.000 0.173 0.000 0.975 88 Q CA 1.319 57.247 55.803 0.208 0.000 0.836 88 Q CB -0.204 28.611 28.738 0.129 0.000 0.896 88 Q HN 0.357 nan 8.270 nan 0.000 0.428 89 K N 0.267 120.722 120.400 0.092 0.000 2.057 89 K HA -0.127 4.194 4.320 0.002 0.000 0.207 89 K C 2.098 178.731 176.600 0.056 0.000 1.049 89 K CA 1.152 57.467 56.287 0.048 0.000 0.931 89 K CB -0.148 32.360 32.500 0.013 0.000 0.714 89 K HN 0.139 nan 8.250 nan 0.000 0.440 90 A N 0.657 123.516 122.820 0.065 0.000 1.898 90 A HA -0.197 4.124 4.320 0.002 0.000 0.216 90 A C 2.048 179.710 177.584 0.130 0.000 1.181 90 A CA 1.213 53.303 52.037 0.088 0.000 0.620 90 A CB -0.726 18.371 19.000 0.162 0.000 0.819 90 A HN 0.384 nan 8.150 nan 0.000 0.442 91 Y N 1.068 121.454 120.300 0.143 0.000 2.145 91 Y HA -0.206 4.345 4.550 0.002 0.000 0.286 91 Y C 2.188 178.136 175.900 0.081 0.000 1.145 91 Y CA 2.063 60.250 58.100 0.145 0.000 1.148 91 Y CB -0.658 37.928 38.460 0.210 0.000 0.981 91 Y HN 0.511 nan 8.280 nan 0.000 0.507 92 E N -1.294 118.896 120.200 -0.017 0.000 2.070 92 E HA -0.334 4.017 4.350 0.002 0.000 0.197 92 E C 2.088 178.664 176.600 -0.041 0.000 1.004 92 E CA 1.617 57.956 56.400 -0.101 0.000 0.805 92 E CB -0.431 29.262 29.700 -0.012 0.000 0.744 92 E HN 0.608 nan 8.360 nan 0.000 0.451 93 H N 0.933 119.963 119.070 -0.067 0.000 2.319 93 H HA -0.114 4.443 4.556 0.002 0.000 0.299 93 H C 1.916 177.244 175.328 0.000 0.000 1.092 93 H CA 1.731 57.759 56.048 -0.033 0.000 1.302 93 H CB 0.183 29.898 29.762 -0.078 0.000 1.373 93 H HN 0.048 nan 8.280 nan 0.000 0.497 94 E N 0.521 120.678 120.200 -0.071 0.000 2.110 94 E HA -0.180 4.171 4.350 0.002 0.000 0.193 94 E C 2.274 178.779 176.600 -0.158 0.000 0.988 94 E CA 1.038 57.364 56.400 -0.123 0.000 0.804 94 E CB -0.201 29.450 29.700 -0.082 0.000 0.745 94 E HN 0.704 nan 8.360 nan 0.000 0.458 95 Q N -0.326 119.347 119.800 -0.212 0.000 2.096 95 Q HA -0.213 4.128 4.340 0.002 0.000 0.204 95 Q C 2.180 178.095 176.000 -0.143 0.000 0.982 95 Q CA 1.705 57.381 55.803 -0.212 0.000 0.850 95 Q CB -0.356 28.199 28.738 -0.305 0.000 0.901 95 Q HN 0.419 nan 8.270 nan 0.000 0.422 96 H N 0.568 119.512 119.070 -0.211 0.000 2.353 96 H HA -0.119 4.438 4.556 0.002 0.000 0.300 96 H C 1.768 176.968 175.328 -0.213 0.000 1.090 96 H CA 1.575 57.509 56.048 -0.189 0.000 1.327 96 H CB 0.049 29.706 29.762 -0.175 0.000 1.383 96 H HN 0.114 nan 8.280 nan 0.000 0.508 97 I N 0.056 120.412 120.570 -0.356 0.000 2.179 97 I HA -0.234 3.937 4.170 0.002 0.000 0.242 97 I C 2.446 178.363 176.117 -0.335 0.000 1.088 97 I CA 1.250 62.332 61.300 -0.363 0.000 1.357 97 I CB -1.364 36.480 38.000 -0.260 0.000 1.051 97 I HN 0.292 nan 8.210 nan 0.000 0.409 98 S N 0.325 115.865 115.700 -0.267 0.000 2.365 98 S HA -0.280 4.191 4.470 0.002 0.000 0.225 98 S C 1.963 176.418 174.600 -0.242 0.000 1.039 98 S CA 1.816 59.870 58.200 -0.243 0.000 1.033 98 S CB -0.342 62.767 63.200 -0.152 0.000 0.887 98 S HN 0.485 nan 8.310 nan 0.000 0.447 99 E N 0.913 120.975 120.200 -0.229 0.000 2.085 99 E HA -0.181 4.170 4.350 0.002 0.000 0.194 99 E C 2.234 178.694 176.600 -0.233 0.000 0.994 99 E CA 1.494 57.774 56.400 -0.201 0.000 0.801 99 E CB -0.166 29.430 29.700 -0.174 0.000 0.743 99 E HN 0.622 nan 8.360 nan 0.000 0.453 100 S N 0.255 115.756 115.700 -0.331 0.000 2.382 100 S HA -0.166 4.305 4.470 0.002 0.000 0.228 100 S C 2.037 176.498 174.600 -0.233 0.000 1.027 100 S CA 1.204 59.227 58.200 -0.294 0.000 0.991 100 S CB -0.553 62.431 63.200 -0.360 0.000 0.823 100 S HN 0.337 nan 8.310 nan 0.000 0.469 101 I N 2.386 122.784 120.570 -0.287 0.000 2.202 101 I HA -0.156 4.015 4.170 0.002 0.000 0.242 101 I C 2.464 178.434 176.117 -0.244 0.000 1.091 101 I CA 1.128 62.236 61.300 -0.319 0.000 1.368 101 I CB -0.646 37.012 38.000 -0.570 0.000 1.058 101 I HN 0.277 nan 8.210 nan 0.000 0.410 102 N N 1.182 119.753 118.700 -0.215 0.000 2.104 102 N HA -0.237 4.504 4.740 0.002 0.000 0.190 102 N C 1.651 177.115 175.510 -0.078 0.000 1.024 102 N CA 1.582 54.546 53.050 -0.143 0.000 0.853 102 N CB -0.773 37.644 38.487 -0.117 0.000 1.008 102 N HN 0.360 nan 8.380 nan 0.000 0.424 103 N N 1.060 119.712 118.700 -0.081 0.000 2.104 103 N HA -0.047 4.694 4.740 0.002 0.000 0.190 103 N C 1.633 177.133 175.510 -0.017 0.000 1.024 103 N CA 0.957 53.991 53.050 -0.027 0.000 0.853 103 N CB -0.175 38.259 38.487 -0.088 0.000 1.008 103 N HN 0.262 nan 8.380 nan 0.000 0.424 104 I N -0.703 119.814 120.570 -0.089 0.000 2.252 104 I HA -0.181 3.990 4.170 0.002 0.000 0.245 104 I C 1.991 178.118 176.117 0.017 0.000 1.102 104 I CA 0.593 61.857 61.300 -0.059 0.000 1.385 104 I CB -0.310 37.656 38.000 -0.057 0.000 1.064 104 I HN -0.004 nan 8.210 nan 0.000 0.414 105 V N 1.029 120.921 119.914 -0.036 0.000 2.358 105 V HA -0.302 3.819 4.120 0.002 0.000 0.246 105 V C 2.234 178.396 176.094 0.114 0.000 1.047 105 V CA 2.307 64.589 62.300 -0.029 0.000 1.035 105 V CB -0.671 31.042 31.823 -0.183 0.000 0.658 105 V HN 0.451 nan 8.190 nan 0.000 0.452 106 D N -0.586 119.875 120.400 0.102 0.000 2.104 106 D HA -0.225 4.416 4.640 0.002 0.000 0.194 106 D C 2.126 178.499 176.300 0.122 0.000 0.994 106 D CA 1.695 55.766 54.000 0.119 0.000 0.830 106 D CB -0.206 40.658 40.800 0.108 0.000 0.959 106 D HN 0.582 nan 8.370 nan 0.000 0.452 107 H N -0.738 118.340 119.070 0.013 0.000 2.387 107 H HA -0.035 4.522 4.556 0.002 0.000 0.299 107 H C 2.007 177.341 175.328 0.009 0.000 1.090 107 H CA 1.019 57.073 56.048 0.010 0.000 1.332 107 H CB 0.047 29.813 29.762 0.007 0.000 1.386 107 H HN 0.237 nan 8.280 nan 0.000 0.516 108 A N 1.239 124.145 122.820 0.144 0.000 1.902 108 A HA -0.140 4.181 4.320 0.002 0.000 0.217 108 A C 2.522 180.071 177.584 -0.059 0.000 1.181 108 A CA 1.144 53.222 52.037 0.069 0.000 0.623 108 A CB -0.713 18.362 19.000 0.125 0.000 0.818 108 A HN 0.264 nan 8.150 nan 0.000 0.443 109 I N -0.483 120.087 120.570 0.001 0.000 2.179 109 I HA -0.297 3.874 4.170 0.002 0.000 0.242 109 I C 2.499 178.576 176.117 -0.066 0.000 1.088 109 I CA 1.749 63.000 61.300 -0.081 0.000 1.357 109 I CB -0.294 37.729 38.000 0.039 0.000 1.051 109 I HN 0.303 nan 8.210 nan 0.000 0.409 110 K N 0.318 120.693 120.400 -0.043 0.000 2.063 110 K HA -0.119 4.202 4.320 0.002 0.000 0.208 110 K C 2.079 178.650 176.600 -0.047 0.000 1.048 110 K CA 1.664 57.916 56.287 -0.058 0.000 0.928 110 K CB -0.212 32.217 32.500 -0.118 0.000 0.713 110 K HN 0.171 nan 8.250 nan 0.000 0.442 111 S N 0.558 116.234 115.700 -0.041 0.000 2.561 111 S HA 0.017 4.488 4.470 0.002 0.000 0.225 111 S C 0.051 174.635 174.600 -0.027 0.000 0.977 111 S CA 0.395 58.584 58.200 -0.020 0.000 0.926 111 S CB -0.033 63.173 63.200 0.010 0.000 0.769 111 S HN 0.244 nan 8.310 nan 0.000 0.533 112 K N 1.015 121.372 120.400 -0.071 0.000 3.129 112 K HA -0.170 4.151 4.320 0.002 0.000 0.273 112 K C -0.793 175.749 176.600 -0.096 0.000 1.123 112 K CA 0.696 56.945 56.287 -0.063 0.000 0.800 112 K CB -1.266 31.269 32.500 0.058 0.000 1.238 112 K HN 0.220 nan 8.250 nan 0.000 0.492 113 D N 0.367 120.663 120.400 -0.175 0.000 2.522 113 D HA 0.084 4.726 4.640 0.002 0.000 0.218 113 D C 0.700 176.944 176.300 -0.094 0.000 1.149 113 D CA -0.174 53.795 54.000 -0.051 0.000 0.981 113 D CB 0.322 41.141 40.800 0.031 0.000 1.041 113 D HN 0.221 nan 8.370 nan 0.000 0.518 114 H N 1.669 120.817 119.070 0.131 0.000 2.544 114 H HA 0.122 4.679 4.556 0.002 0.000 0.269 114 H C 1.710 177.169 175.328 0.218 0.000 0.970 114 H CA 0.732 56.873 56.048 0.156 0.000 1.219 114 H CB 0.556 30.340 29.762 0.038 0.000 1.421 114 H HN 0.484 nan 8.280 nan 0.000 0.555 115 A N 0.645 123.632 122.820 0.279 0.000 1.883 115 A HA -0.163 4.158 4.320 0.002 0.000 0.217 115 A C 2.516 180.310 177.584 0.350 0.000 1.186 115 A CA 2.148 54.364 52.037 0.298 0.000 0.624 115 A CB -0.781 18.378 19.000 0.265 0.000 0.822 115 A HN 0.301 nan 8.150 nan 0.000 0.444 116 T N -1.143 113.608 114.554 0.329 0.000 2.812 116 T HA -0.057 4.294 4.350 0.002 0.000 0.264 116 T C 1.597 176.403 174.700 0.177 0.000 1.042 116 T CA 1.274 63.535 62.100 0.268 0.000 1.140 116 T CB -0.393 68.642 68.868 0.278 0.000 0.870 116 T HN 0.451 nan 8.240 nan 0.000 0.445 117 F N 3.014 122.998 119.950 0.056 0.000 2.043 117 F HA -0.231 4.297 4.527 0.002 0.000 0.297 117 F C 2.434 178.261 175.800 0.045 0.000 1.121 117 F CA 1.737 59.757 58.000 0.032 0.000 1.199 117 F CB -0.352 38.685 39.000 0.062 0.000 0.968 117 F HN 0.110 nan 8.300 nan 0.000 0.478 118 N N 0.198 119.138 118.700 0.400 0.000 2.104 118 N HA -0.297 4.444 4.740 0.002 0.000 0.190 118 N C 2.165 177.738 175.510 0.105 0.000 1.024 118 N CA 1.875 55.084 53.050 0.266 0.000 0.853 118 N CB -0.654 38.008 38.487 0.292 0.000 1.008 118 N HN 0.486 nan 8.380 nan 0.000 0.424 119 F N 1.606 121.530 119.950 -0.043 0.000 2.134 119 F HA -0.057 4.471 4.527 0.001 0.000 0.299 119 F C 2.053 177.750 175.800 -0.170 0.000 1.097 119 F CA 1.021 58.942 58.000 -0.132 0.000 1.264 119 F CB -0.276 38.370 39.000 -0.590 0.000 1.001 119 F HN -0.011 nan 8.300 nan 0.000 0.479 120 L N 0.446 121.302 121.223 -0.611 0.000 2.551 120 L HA -0.130 4.211 4.340 0.002 0.000 0.228 120 L C 2.257 178.633 176.870 -0.824 0.000 1.153 120 L CA 0.160 54.493 54.840 -0.845 0.000 0.851 120 L CB -0.623 41.149 42.059 -0.477 0.000 0.959 120 L HN 0.228 nan 8.230 nan 0.000 0.451 121 Q N 0.121 119.585 119.800 -0.561 0.000 2.124 121 Q HA -0.204 4.137 4.340 0.002 0.000 0.202 121 Q C 2.059 177.871 176.000 -0.312 0.000 0.977 121 Q CA 1.666 57.234 55.803 -0.391 0.000 0.850 121 Q CB -0.430 28.189 28.738 -0.197 0.000 0.901 121 Q HN 0.760 nan 8.270 nan 0.000 0.429 122 W N -0.315 120.844 121.300 -0.234 0.000 2.342 122 W HA -0.215 4.446 4.660 0.002 0.000 0.297 122 W C 1.621 178.064 176.519 -0.127 0.000 1.213 122 W CA 0.819 58.066 57.345 -0.164 0.000 1.251 122 W CB -1.234 28.119 29.460 -0.179 0.000 1.136 122 W HN 0.091 nan 8.180 nan 0.000 0.526 123 Y N 2.199 121.595 120.300 -1.508 0.000 2.243 123 Y HA -0.081 4.469 4.550 0.002 0.000 0.293 123 Y C 2.686 178.125 175.900 -0.769 0.000 1.124 123 Y CA 1.519 58.654 58.100 -1.610 0.000 1.159 123 Y CB -0.989 36.194 38.460 -2.129 0.000 1.008 123 Y HN -0.188 nan 8.280 nan 0.000 0.527 124 V N 0.652 120.175 119.914 -0.652 0.000 2.282 124 V HA -0.367 3.754 4.120 0.002 0.000 0.249 124 V C 2.713 178.648 176.094 -0.265 0.000 1.057 124 V CA 2.122 64.141 62.300 -0.469 0.000 1.032 124 V CB -1.648 29.931 31.823 -0.406 0.000 0.645 124 V HN 0.498 nan 8.190 nan 0.000 0.447 125 A N -0.635 122.075 122.820 -0.184 0.000 1.873 125 A HA -0.230 4.091 4.320 0.002 0.000 0.215 125 A C 2.185 179.791 177.584 0.037 0.000 1.186 125 A CA 1.860 53.874 52.037 -0.038 0.000 0.616 125 A CB -0.468 18.531 19.000 -0.002 0.000 0.823 125 A HN 0.633 nan 8.150 nan 0.000 0.442 126 E N -1.078 119.140 120.200 0.030 0.000 2.106 126 E HA -0.221 4.130 4.350 0.002 0.000 0.192 126 E C 2.239 178.878 176.600 0.065 0.000 0.984 126 E CA 1.260 57.727 56.400 0.111 0.000 0.806 126 E CB -0.106 29.742 29.700 0.246 0.000 0.750 126 E HN 0.664 nan 8.360 nan 0.000 0.458 127 Q N 0.449 120.194 119.800 -0.092 0.000 2.119 127 Q HA -0.218 4.123 4.340 0.002 0.000 0.201 127 Q C 1.865 177.859 176.000 -0.010 0.000 0.972 127 Q CA 1.859 57.598 55.803 -0.106 0.000 0.847 127 Q CB -0.334 28.184 28.738 -0.366 0.000 0.903 127 Q HN 0.382 nan 8.270 nan 0.000 0.433 128 H N 0.158 119.178 119.070 -0.082 0.000 2.352 128 H HA -0.093 4.464 4.556 0.002 0.000 0.299 128 H C 1.860 177.215 175.328 0.044 0.000 1.097 128 H CA 2.166 58.198 56.048 -0.026 0.000 1.311 128 H CB -0.049 29.686 29.762 -0.045 0.000 1.377 128 H HN 0.508 nan 8.280 nan 0.000 0.504 129 E N 0.019 120.207 120.200 -0.019 0.000 2.077 129 E HA -0.196 4.155 4.350 0.002 0.000 0.193 129 E C 2.013 178.639 176.600 0.042 0.000 0.989 129 E CA 1.341 57.731 56.400 -0.017 0.000 0.800 129 E CB 0.042 29.792 29.700 0.085 0.000 0.746 129 E HN 0.708 nan 8.360 nan 0.000 0.452 130 E N 0.352 120.629 120.200 0.128 0.000 2.047 130 E HA -0.210 4.141 4.350 0.002 0.000 0.191 130 E C 2.096 178.875 176.600 0.298 0.000 0.987 130 E CA 1.012 57.567 56.400 0.258 0.000 0.799 130 E CB -0.071 29.835 29.700 0.342 0.000 0.752 130 E HN 0.301 nan 8.360 nan 0.000 0.449 131 E N 0.656 120.953 120.200 0.162 0.000 2.058 131 E HA -0.188 4.163 4.350 0.002 0.000 0.194 131 E C 2.153 178.882 176.600 0.216 0.000 0.997 131 E CA 1.099 57.620 56.400 0.202 0.000 0.801 131 E CB 0.154 29.910 29.700 0.093 0.000 0.746 131 E HN 0.040 nan 8.360 nan 0.000 0.450 132 V N 1.314 121.224 119.914 -0.005 0.000 2.332 132 V HA -0.264 3.857 4.120 0.002 0.000 0.248 132 V C 2.441 178.539 176.094 0.006 0.000 1.055 132 V CA 1.586 63.854 62.300 -0.053 0.000 1.038 132 V CB -0.494 31.207 31.823 -0.204 0.000 0.651 132 V HN 0.345 nan 8.190 nan 0.000 0.450 133 L N -0.522 120.736 121.223 0.058 0.000 2.017 133 L HA -0.136 4.205 4.340 0.002 0.000 0.208 133 L C 2.148 178.995 176.870 -0.038 0.000 1.073 133 L CA 2.113 56.967 54.840 0.023 0.000 0.745 133 L CB -0.730 41.381 42.059 0.087 0.000 0.894 133 L HN 0.253 nan 8.230 nan 0.000 0.432 134 F N 0.068 120.057 119.950 0.065 0.000 2.234 134 F HA -0.163 4.365 4.527 0.002 0.000 0.299 134 F C 2.536 178.246 175.800 -0.149 0.000 1.087 134 F CA 1.620 59.682 58.000 0.104 0.000 1.340 134 F CB -0.559 38.609 39.000 0.279 0.000 1.031 134 F HN 0.102 nan 8.300 nan 0.000 0.500 135 K N 0.699 120.988 120.400 -0.185 0.000 2.026 135 K HA -0.192 4.129 4.320 0.002 0.000 0.208 135 K C 1.465 177.875 176.600 -0.316 0.000 1.048 135 K CA 1.946 57.876 56.287 -0.594 0.000 0.929 135 K CB -0.529 31.718 32.500 -0.423 0.000 0.713 135 K HN 0.155 nan 8.250 nan 0.000 0.439 136 D N 0.787 121.072 120.400 -0.192 0.000 2.117 136 D HA -0.103 4.538 4.640 0.002 0.000 0.197 136 D C 2.101 178.277 176.300 -0.206 0.000 0.987 136 D CA 1.004 54.906 54.000 -0.163 0.000 0.829 136 D CB -0.125 40.614 40.800 -0.102 0.000 0.961 136 D HN 0.293 nan 8.370 nan 0.000 0.460 137 I N 0.273 120.680 120.570 -0.271 0.000 2.252 137 I HA -0.216 3.955 4.170 0.002 0.000 0.245 137 I C 2.307 178.188 176.117 -0.392 0.000 1.102 137 I CA 0.375 61.430 61.300 -0.407 0.000 1.385 137 I CB -0.071 37.491 38.000 -0.729 0.000 1.064 137 I HN -0.004 nan 8.210 nan 0.000 0.414 138 L N 0.911 121.977 121.223 -0.263 0.000 2.017 138 L HA -0.255 4.086 4.340 0.002 0.000 0.208 138 L C 1.961 178.720 176.870 -0.185 0.000 1.073 138 L CA 2.034 56.774 54.840 -0.166 0.000 0.745 138 L CB -0.842 41.169 42.059 -0.079 0.000 0.894 138 L HN 0.168 nan 8.230 nan 0.000 0.432 139 D N -0.383 119.893 120.400 -0.207 0.000 2.116 139 D HA -0.239 4.402 4.640 0.002 0.000 0.193 139 D C 2.205 178.379 176.300 -0.210 0.000 0.998 139 D CA 1.347 55.239 54.000 -0.181 0.000 0.836 139 D CB -0.023 40.675 40.800 -0.171 0.000 0.951 139 D HN 0.152 nan 8.370 nan 0.000 0.449 140 K N 0.395 120.627 120.400 -0.280 0.000 2.057 140 K HA 0.021 4.342 4.320 0.002 0.000 0.206 140 K C 2.136 178.539 176.600 -0.329 0.000 1.050 140 K CA 0.585 56.642 56.287 -0.384 0.000 0.935 140 K CB -0.474 31.653 32.500 -0.620 0.000 0.715 140 K HN 0.163 nan 8.250 nan 0.000 0.439 141 I N 0.956 121.349 120.570 -0.295 0.000 2.163 141 I HA -0.272 3.899 4.170 0.002 0.000 0.243 141 I C 2.012 178.037 176.117 -0.152 0.000 1.085 141 I CA 1.329 62.493 61.300 -0.226 0.000 1.347 141 I CB -0.235 37.631 38.000 -0.223 0.000 1.044 141 I HN 0.228 nan 8.210 nan 0.000 0.408 142 E N 0.381 120.501 120.200 -0.133 0.000 2.150 142 E HA -0.213 4.138 4.350 0.002 0.000 0.193 142 E C 2.135 178.674 176.600 -0.101 0.000 0.985 142 E CA 1.017 57.361 56.400 -0.093 0.000 0.814 142 E CB -0.265 29.391 29.700 -0.073 0.000 0.752 142 E HN 0.351 nan 8.360 nan 0.000 0.466 143 L N 1.060 122.202 121.223 -0.134 0.000 2.046 143 L HA -0.116 4.225 4.340 0.002 0.000 0.208 143 L C 2.151 178.947 176.870 -0.124 0.000 1.077 143 L CA 1.383 56.145 54.840 -0.130 0.000 0.747 143 L CB -0.329 41.632 42.059 -0.164 0.000 0.896 143 L HN 0.008 nan 8.230 nan 0.000 0.432 144 I N -0.412 120.070 120.570 -0.147 0.000 2.202 144 I HA 0.073 4.244 4.170 0.002 0.000 0.242 144 I C 1.300 177.363 176.117 -0.089 0.000 1.091 144 I CA 0.737 61.962 61.300 -0.125 0.000 1.368 144 I CB -0.803 37.109 38.000 -0.146 0.000 1.058 144 I HN 0.474 nan 8.210 nan 0.000 0.410 145 G N 0.670 109.422 108.800 -0.080 0.000 2.707 145 G HA2 -0.214 3.747 3.960 0.002 0.000 0.686 145 G HA3 -0.214 3.747 3.960 0.002 0.000 0.686 145 G C 0.025 174.901 174.900 -0.039 0.000 1.315 145 G CA -0.145 44.922 45.100 -0.056 0.000 0.832 145 G HN 0.166 nan 8.290 nan 0.000 0.573 146 N N 0.498 119.185 118.700 -0.022 0.000 2.333 146 N HA -0.032 4.709 4.740 0.002 0.000 0.178 146 N C 1.342 176.850 175.510 -0.003 0.000 1.018 146 N CA 1.292 54.342 53.050 0.001 0.000 0.882 146 N CB -0.014 38.482 38.487 0.015 0.000 0.984 146 N HN 0.893 nan 8.380 nan 0.000 0.434 147 E N 1.780 121.964 120.200 -0.027 0.000 2.410 147 E HA -0.090 4.261 4.350 0.002 0.000 0.255 147 E C -0.144 176.400 176.600 -0.093 0.000 1.194 147 E CA -0.258 56.117 56.400 -0.042 0.000 0.955 147 E CB 0.147 29.818 29.700 -0.047 0.000 0.988 147 E HN 0.008 nan 8.360 nan 0.000 0.461 148 N N 1.901 120.537 118.700 -0.108 0.000 2.666 148 N HA -0.298 4.443 4.740 0.002 0.000 0.274 148 N C 0.087 175.260 175.510 -0.561 0.000 1.043 148 N CA 1.411 54.316 53.050 -0.241 0.000 0.782 148 N CB -1.661 36.666 38.487 -0.267 0.000 0.912 148 N HN 0.885 nan 8.380 nan 0.000 0.556 149 H N -3.132 115.970 119.070 0.053 0.000 2.884 149 H HA -0.256 4.301 4.556 0.002 0.000 0.289 149 H C 1.278 176.679 175.328 0.122 0.000 1.142 149 H CA 1.253 57.360 56.048 0.099 0.000 1.158 149 H CB -1.613 28.211 29.762 0.103 0.000 1.325 149 H HN 0.526 nan 8.280 nan 0.000 0.366 150 G N 1.276 110.088 108.800 0.020 0.000 2.418 150 G HA2 -0.130 3.831 3.960 0.002 0.000 0.217 150 G HA3 -0.130 3.831 3.960 0.002 0.000 0.217 150 G C 1.875 176.808 174.900 0.055 0.000 1.158 150 G CA 0.864 45.975 45.100 0.018 0.000 0.771 150 G HN 0.401 nan 8.290 nan 0.000 0.545 151 L N -0.799 120.477 121.223 0.089 0.000 2.012 151 L HA -0.152 4.189 4.340 0.002 0.000 0.210 151 L C 2.603 179.550 176.870 0.129 0.000 1.073 151 L CA 1.791 56.692 54.840 0.101 0.000 0.748 151 L CB -0.441 41.695 42.059 0.129 0.000 0.891 151 L HN 0.385 nan 8.230 nan 0.000 0.431 152 Y N 0.565 120.908 120.300 0.073 0.000 2.128 152 Y HA -0.282 4.269 4.550 0.002 0.000 0.284 152 Y C 2.358 178.291 175.900 0.055 0.000 1.154 152 Y CA 1.631 59.771 58.100 0.066 0.000 1.149 152 Y CB -0.398 38.108 38.460 0.076 0.000 0.976 152 Y HN 0.017 nan 8.280 nan 0.000 0.505 153 L N -0.186 120.984 121.223 -0.089 0.000 2.046 153 L HA -0.239 4.102 4.340 0.002 0.000 0.208 153 L C 2.814 179.591 176.870 -0.155 0.000 1.077 153 L CA 1.279 56.010 54.840 -0.182 0.000 0.747 153 L CB -1.177 40.886 42.059 0.008 0.000 0.896 153 L HN 0.388 nan 8.230 nan 0.000 0.432 154 A N -0.061 122.698 122.820 -0.103 0.000 1.902 154 A HA -0.297 4.024 4.320 0.002 0.000 0.217 154 A C 1.958 179.477 177.584 -0.109 0.000 1.181 154 A CA 2.239 54.207 52.037 -0.114 0.000 0.623 154 A CB -0.657 18.272 19.000 -0.118 0.000 0.818 154 A HN 0.434 nan 8.150 nan 0.000 0.443 155 D N -1.325 119.013 120.400 -0.105 0.000 2.117 155 D HA -0.134 4.507 4.640 0.002 0.000 0.198 155 D C 2.150 178.366 176.300 -0.141 0.000 0.982 155 D CA 1.171 55.115 54.000 -0.093 0.000 0.828 155 D CB -0.023 40.766 40.800 -0.018 0.000 0.967 155 D HN 0.304 nan 8.370 nan 0.000 0.464 156 Q N -0.744 118.909 119.800 -0.245 0.000 2.124 156 Q HA -0.184 4.157 4.340 0.002 0.000 0.202 156 Q C 1.943 177.846 176.000 -0.161 0.000 0.977 156 Q CA 0.920 56.573 55.803 -0.250 0.000 0.850 156 Q CB -0.622 27.851 28.738 -0.441 0.000 0.901 156 Q HN 0.531 nan 8.270 nan 0.000 0.429 157 Y N 1.085 121.240 120.300 -0.241 0.000 2.145 157 Y HA -0.226 4.325 4.550 0.002 0.000 0.286 157 Y C 2.234 177.988 175.900 -0.244 0.000 1.145 157 Y CA 1.353 59.320 58.100 -0.222 0.000 1.148 157 Y CB -0.201 38.120 38.460 -0.233 0.000 0.981 157 Y HN -0.145 nan 8.280 nan 0.000 0.507 158 V N 0.834 120.611 119.914 -0.228 0.000 2.407 158 V HA -0.308 3.813 4.120 0.002 0.000 0.248 158 V C 2.395 178.340 176.094 -0.248 0.000 1.055 158 V CA 2.230 64.310 62.300 -0.365 0.000 1.049 158 V CB -0.718 30.875 31.823 -0.382 0.000 0.662 158 V HN 0.345 nan 8.190 nan 0.000 0.455 159 K N 0.399 120.702 120.400 -0.160 0.000 2.032 159 K HA -0.178 4.144 4.320 0.002 0.000 0.209 159 K C 2.202 178.737 176.600 -0.108 0.000 1.048 159 K CA 1.753 57.989 56.287 -0.085 0.000 0.927 159 K CB -0.668 31.792 32.500 -0.067 0.000 0.712 159 K HN 0.494 nan 8.250 nan 0.000 0.441 160 G N 1.334 110.018 108.800 -0.194 0.000 2.440 160 G HA2 -0.245 3.716 3.960 0.002 0.000 0.218 160 G HA3 -0.245 3.716 3.960 0.002 0.000 0.218 160 G C 1.498 176.272 174.900 -0.210 0.000 1.154 160 G CA 1.099 46.074 45.100 -0.208 0.000 0.767 160 G HN 0.288 nan 8.290 nan 0.000 0.552 161 I N 1.294 121.683 120.570 -0.301 0.000 2.202 161 I HA -0.155 4.016 4.170 0.002 0.000 0.242 161 I C 3.331 179.450 176.117 0.004 0.000 1.091 161 I CA 0.905 62.083 61.300 -0.203 0.000 1.368 161 I CB -0.329 37.473 38.000 -0.331 0.000 1.058 161 I HN 0.246 nan 8.210 nan 0.000 0.410 162 A N 1.130 124.004 122.820 0.090 0.000 1.892 162 A HA -0.268 4.053 4.320 0.002 0.000 0.218 162 A C 2.323 179.958 177.584 0.085 0.000 1.188 162 A CA 2.002 54.152 52.037 0.187 0.000 0.631 162 A CB -0.533 18.590 19.000 0.206 0.000 0.822 162 A HN 0.357 nan 8.150 nan 0.000 0.447 163 K N 0.013 120.433 120.400 0.033 0.000 2.057 163 K HA -0.099 4.222 4.320 0.002 0.000 0.206 163 K C 2.430 179.036 176.600 0.010 0.000 1.050 163 K CA 1.480 57.779 56.287 0.020 0.000 0.935 163 K CB -0.226 32.274 32.500 0.001 0.000 0.715 163 K HN 0.654 nan 8.250 nan 0.000 0.439 164 S N 1.166 116.860 115.700 -0.010 0.000 2.419 164 S HA -0.120 4.351 4.470 0.002 0.000 0.233 164 S C 1.826 176.431 174.600 0.010 0.000 1.016 164 S CA 0.777 58.970 58.200 -0.012 0.000 0.974 164 S CB -0.165 63.011 63.200 -0.041 0.000 0.786 164 S HN 0.222 nan 8.310 nan 0.000 0.492 165 R N 0.799 121.316 120.500 0.029 0.000 2.313 165 R HA 0.214 4.555 4.340 0.002 0.000 0.199 165 R C -0.112 176.212 176.300 0.040 0.000 0.958 165 R CA 0.111 56.237 56.100 0.043 0.000 1.047 165 R CB -0.055 30.286 30.300 0.067 0.000 0.955 165 R HN 0.208 nan 8.270 nan 0.000 0.481 166 K N 0.000 120.422 120.400 0.037 0.000 2.780 166 K HA 0.000 4.321 4.320 0.002 0.000 0.191 166 K CA 0.000 56.310 56.287 0.038 0.000 0.838 166 K CB 0.000 32.519 32.500 0.031 0.000 1.064 166 K HN 0.000 nan 8.250 nan 0.000 0.543