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 3m3i_1_G DATA FIRST_RESID 11 DATA SEQUENCE NTAEFWIKRL QLVPHPEGGY YSEVVRSAHK VDNEEGNRRH AYTTIYFLCT DATA SEQUENCE PESPSHLHRL CSDETWMYHA GDPLQLHVIL KDPQDEDRXX XXXXXXXXXX DATA SEQUENCE XXXXXXRPKY QVYRRVLVGA RVERGELLQY TVPGGAIFGS SVAADGADGQ DATA SEQUENCE AGYSLVSCIV SPGFDYRDFE IFTQAQLMEL YPQHEAVIKQ MAYE 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 11 N HA 0.000 nan 4.740 nan 0.000 0.220 11 N C 0.000 175.449 175.510 -0.102 0.000 1.280 11 N CA 0.000 52.766 53.050 -0.473 0.000 0.885 11 N CB 0.000 37.996 38.487 -0.818 0.000 1.341 12 T N -0.692 113.743 114.554 -0.198 0.000 2.926 12 T HA 0.708 5.058 4.350 0.000 0.000 0.289 12 T C 1.064 175.570 174.700 -0.324 0.000 1.054 12 T CA 0.239 62.281 62.100 -0.097 0.000 1.015 12 T CB 1.416 70.250 68.868 -0.057 0.000 1.167 12 T HN 0.490 nan 8.240 nan 0.000 0.526 13 A N 1.373 123.977 122.820 -0.361 0.000 1.917 13 A HA -0.089 4.231 4.320 0.000 0.000 0.219 13 A C 1.903 179.340 177.584 -0.244 0.000 1.182 13 A CA 2.189 53.963 52.037 -0.438 0.000 0.633 13 A CB -0.768 18.105 19.000 -0.212 0.000 0.819 13 A HN 0.941 nan 8.150 nan 0.000 0.448 14 E N -1.469 118.633 120.200 -0.163 0.000 2.072 14 E HA -0.158 4.192 4.350 0.000 0.000 0.191 14 E C 1.768 178.297 176.600 -0.117 0.000 0.985 14 E CA 1.104 57.423 56.400 -0.134 0.000 0.801 14 E CB -0.333 29.310 29.700 -0.094 0.000 0.750 14 E HN 0.687 nan 8.360 nan 0.000 0.452 15 F N 0.529 120.310 119.950 -0.282 0.000 2.063 15 F HA -0.280 4.247 4.527 0.000 0.000 0.298 15 F C 1.712 177.276 175.800 -0.393 0.000 1.109 15 F CA 1.886 59.656 58.000 -0.383 0.000 1.212 15 F CB -0.370 38.299 39.000 -0.552 0.000 0.973 15 F HN 0.045 nan 8.300 nan 0.000 0.480 16 W N 0.217 121.507 121.300 -0.017 0.000 2.409 16 W HA -0.047 4.613 4.660 -0.000 0.000 0.299 16 W C 2.422 178.797 176.519 -0.240 0.000 1.203 16 W CA 0.866 58.129 57.345 -0.138 0.000 1.298 16 W CB -0.390 28.973 29.460 -0.162 0.000 1.127 16 W HN -0.018 nan 8.180 nan 0.000 0.528 17 I N 0.549 121.100 120.570 -0.032 0.000 2.226 17 I HA -0.320 3.850 4.170 0.000 0.000 0.245 17 I C 2.264 178.315 176.117 -0.110 0.000 1.100 17 I CA 1.466 62.703 61.300 -0.105 0.000 1.374 17 I CB -0.515 37.350 38.000 -0.225 0.000 1.057 17 I HN -0.066 nan 8.210 nan 0.000 0.413 18 K N 0.356 120.659 120.400 -0.162 0.000 2.057 18 K HA -0.144 4.176 4.320 0.000 0.000 0.207 18 K C 2.286 178.760 176.600 -0.209 0.000 1.049 18 K CA 1.445 57.622 56.287 -0.183 0.000 0.931 18 K CB -0.016 32.345 32.500 -0.232 0.000 0.714 18 K HN 0.189 nan 8.250 nan 0.000 0.440 19 R N -0.135 120.191 120.500 -0.290 0.000 2.140 19 R HA 0.130 4.470 4.340 0.000 0.000 0.213 19 R C 1.635 177.833 176.300 -0.170 0.000 1.059 19 R CA 0.539 56.453 56.100 -0.310 0.000 1.000 19 R CB 0.217 30.167 30.300 -0.584 0.000 0.910 19 R HN 0.090 nan 8.270 nan 0.000 0.455 20 L N 0.888 122.040 121.223 -0.117 0.000 2.611 20 L HA 0.117 4.457 4.340 0.000 0.000 0.229 20 L C -0.011 176.821 176.870 -0.063 0.000 1.137 20 L CA 0.101 54.863 54.840 -0.131 0.000 0.901 20 L CB -0.084 41.815 42.059 -0.267 0.000 1.098 20 L HN 0.221 nan 8.230 nan 0.000 0.456 21 Q N 0.918 120.678 119.800 -0.067 0.000 2.451 21 Q HA -0.190 4.150 4.340 0.000 0.000 0.305 21 Q C -0.415 175.570 176.000 -0.025 0.000 1.345 21 Q CA 0.363 56.137 55.803 -0.047 0.000 0.854 21 Q CB -1.590 27.123 28.738 -0.042 0.000 1.162 21 Q HN 0.506 nan 8.270 nan 0.000 0.440 22 L N 0.506 121.727 121.223 -0.003 0.000 2.380 22 L HA 0.369 4.709 4.340 0.000 0.000 0.273 22 L C 0.865 177.804 176.870 0.114 0.000 1.138 22 L CA -0.438 54.436 54.840 0.057 0.000 0.832 22 L CB 0.399 42.521 42.059 0.105 0.000 1.124 22 L HN 0.116 nan 8.230 nan 0.000 0.454 23 V N 1.407 121.393 119.914 0.120 0.000 3.177 23 V HA 0.672 4.792 4.120 0.000 0.000 0.319 23 V C -2.576 173.716 176.094 0.330 0.000 1.125 23 V CA -2.661 59.752 62.300 0.189 0.000 1.029 23 V CB 1.553 33.418 31.823 0.070 0.000 1.119 23 V HN 0.495 nan 8.190 nan 0.000 0.452 24 P HA 0.197 nan 4.420 nan 0.000 0.268 24 P C -0.936 176.518 177.300 0.256 0.000 1.205 24 P CA 0.337 63.487 63.100 0.084 0.000 0.771 24 P CB 0.029 31.732 31.700 0.005 0.000 0.858 25 H N 4.588 123.681 119.070 0.039 0.000 2.467 25 H HA 0.191 4.747 4.556 0.000 0.000 0.326 25 H C -1.595 173.667 175.328 -0.110 0.000 1.094 25 H CA -2.133 53.816 56.048 -0.165 0.000 1.253 25 H CB 1.461 31.101 29.762 -0.205 0.000 1.439 25 H HN 0.251 nan 8.280 nan 0.000 0.479 26 P HA -0.226 nan 4.420 nan 0.000 0.216 26 P C 0.992 178.356 177.300 0.107 0.000 1.154 26 P CA 1.622 64.651 63.100 -0.118 0.000 0.865 26 P CB 0.086 31.638 31.700 -0.246 0.000 0.789 27 E N -0.599 119.702 120.200 0.169 0.000 2.511 27 E HA 0.194 4.544 4.350 0.000 0.000 0.196 27 E C 0.760 177.611 176.600 0.417 0.000 1.066 27 E CA 0.478 57.101 56.400 0.372 0.000 0.871 27 E CB -0.450 29.407 29.700 0.261 0.000 0.863 27 E HN 0.163 nan 8.360 nan 0.000 0.520 28 G N -0.450 108.540 108.800 0.316 0.000 2.479 28 G HA2 0.277 4.237 3.960 0.000 0.000 0.686 28 G HA3 0.277 4.237 3.960 0.000 0.000 0.686 28 G C 0.283 175.278 174.900 0.158 0.000 1.295 28 G CA -0.528 44.699 45.100 0.212 0.000 0.922 28 G HN 0.940 nan 8.290 nan 0.000 0.582 29 G N -1.256 107.549 108.800 0.009 0.000 2.750 29 G HA2 0.322 4.282 3.960 0.000 0.000 0.228 29 G HA3 0.322 4.282 3.960 0.000 0.000 0.228 29 G C -0.547 174.193 174.900 -0.266 0.000 1.367 29 G CA 0.554 45.629 45.100 -0.042 0.000 0.871 29 G HN 1.986 nan 8.290 nan 0.000 0.560 30 Y N -0.833 119.443 120.300 -0.041 0.000 2.545 30 Y HA 0.761 5.311 4.550 -0.000 0.000 0.348 30 Y C 0.350 176.380 175.900 0.217 0.000 1.002 30 Y CA -0.240 57.939 58.100 0.132 0.000 1.039 30 Y CB 2.220 40.709 38.460 0.049 0.000 1.271 30 Y HN 1.114 nan 8.280 nan 0.000 0.467 31 Y N -1.109 119.349 120.300 0.262 0.000 2.713 31 Y HA 0.790 5.340 4.550 -0.000 0.000 0.335 31 Y C -1.430 174.600 175.900 0.216 0.000 1.222 31 Y CA -1.166 57.088 58.100 0.256 0.000 1.061 31 Y CB 1.627 40.295 38.460 0.347 0.000 1.314 31 Y HN 0.594 nan 8.280 nan 0.000 0.453 32 S N 0.053 115.690 115.700 -0.105 0.000 2.541 32 S HA 0.460 4.930 4.470 0.000 0.000 0.271 32 S C -1.737 172.791 174.600 -0.119 0.000 1.133 32 S CA -1.125 56.873 58.200 -0.337 0.000 0.876 32 S CB 2.041 65.188 63.200 -0.089 0.000 1.105 32 S HN 0.760 nan 8.310 nan 0.000 0.470 33 E N 1.228 121.336 120.200 -0.154 0.000 2.316 33 E HA 0.308 4.658 4.350 0.000 0.000 0.275 33 E C 0.287 176.863 176.600 -0.040 0.000 1.029 33 E CA -0.474 55.901 56.400 -0.042 0.000 0.871 33 E CB 1.145 30.828 29.700 -0.028 0.000 1.022 33 E HN 0.460 nan 8.360 nan 0.000 0.418 34 V N 3.126 122.998 119.914 -0.069 0.000 2.543 34 V HA 0.019 4.139 4.120 0.000 0.000 0.232 34 V C 0.502 176.574 176.094 -0.036 0.000 1.087 34 V CA 0.376 62.631 62.300 -0.075 0.000 1.113 34 V CB 0.403 32.089 31.823 -0.228 0.000 0.779 34 V HN 0.575 nan 8.190 nan 0.000 0.495 35 V N -1.036 118.863 119.914 -0.025 0.000 2.876 35 V HA 0.745 4.865 4.120 0.000 0.000 0.312 35 V C -0.915 175.149 176.094 -0.051 0.000 1.085 35 V CA -0.970 61.333 62.300 0.004 0.000 0.945 35 V CB 2.061 33.939 31.823 0.091 0.000 1.017 35 V HN 0.369 nan 8.190 nan 0.000 0.428 36 R N 1.579 121.990 120.500 -0.149 0.000 2.476 36 R HA 0.598 4.938 4.340 0.000 0.000 0.305 36 R C -0.065 176.027 176.300 -0.348 0.000 0.965 36 R CA -0.240 55.659 56.100 -0.335 0.000 0.867 36 R CB 1.893 31.908 30.300 -0.474 0.000 1.176 36 R HN 1.019 nan 8.270 nan 0.000 0.447 37 S N 1.927 117.221 115.700 -0.677 0.000 2.561 37 S HA -0.018 4.452 4.470 0.000 0.000 0.294 37 S C 1.328 175.904 174.600 -0.041 0.000 1.294 37 S CA 0.422 58.293 58.200 -0.549 0.000 1.055 37 S CB 0.785 63.545 63.200 -0.732 0.000 0.819 37 S HN 0.736 nan 8.310 nan 0.000 0.503 38 A N 3.984 126.814 122.820 0.016 0.000 1.970 38 A HA 0.074 4.394 4.320 0.000 0.000 0.216 38 A C 0.923 178.548 177.584 0.069 0.000 1.170 38 A CA 0.929 53.008 52.037 0.068 0.000 0.645 38 A CB -0.700 18.341 19.000 0.068 0.000 0.816 38 A HN 0.972 nan 8.150 nan 0.000 0.447 39 H N 1.192 120.257 119.070 -0.008 0.000 2.690 39 H HA 0.417 4.973 4.556 0.000 0.000 0.314 39 H C -0.251 175.050 175.328 -0.045 0.000 1.069 39 H CA 0.076 56.116 56.048 -0.013 0.000 1.436 39 H CB 0.338 30.113 29.762 0.021 0.000 1.462 39 H HN 0.163 nan 8.280 nan 0.000 0.511 40 K N 4.343 124.411 120.400 -0.554 0.000 2.110 40 K HA 0.441 4.761 4.320 0.000 0.000 0.263 40 K C -0.739 175.551 176.600 -0.516 0.000 0.975 40 K CA -0.929 55.085 56.287 -0.455 0.000 0.895 40 K CB 1.936 34.214 32.500 -0.369 0.000 1.060 40 K HN 0.465 nan 8.250 nan 0.000 0.448 41 V N -1.674 118.090 119.914 -0.250 0.000 3.141 41 V HA 0.449 4.569 4.120 0.000 0.000 0.312 41 V C -1.122 174.922 176.094 -0.083 0.000 1.157 41 V CA -1.121 61.101 62.300 -0.129 0.000 1.041 41 V CB 2.086 33.903 31.823 -0.009 0.000 1.071 41 V HN 0.536 nan 8.190 nan 0.000 0.441 42 D N 3.264 123.638 120.400 -0.044 0.000 2.277 42 D HA 0.336 4.976 4.640 0.000 0.000 0.249 42 D C 0.225 176.518 176.300 -0.011 0.000 1.134 42 D CA 0.161 54.142 54.000 -0.032 0.000 0.863 42 D CB 1.046 41.834 40.800 -0.021 0.000 1.143 42 D HN 0.884 nan 8.370 nan 0.000 0.458 43 N N 1.412 120.104 118.700 -0.013 0.000 2.374 43 N HA 0.008 4.748 4.740 0.000 0.000 0.284 43 N C 0.683 176.197 175.510 0.006 0.000 1.280 43 N CA -0.200 52.852 53.050 0.004 0.000 0.963 43 N CB 0.405 38.895 38.487 0.004 0.000 1.141 43 N HN 0.060 nan 8.380 nan 0.000 0.565 44 E N -0.654 119.555 120.200 0.015 0.000 2.265 44 E HA -0.097 4.253 4.350 0.000 0.000 0.196 44 E C 0.281 176.887 176.600 0.009 0.000 0.996 44 E CA 1.189 57.599 56.400 0.015 0.000 0.832 44 E CB -0.080 29.634 29.700 0.024 0.000 0.756 44 E HN 0.671 nan 8.360 nan 0.000 0.491 45 E N -1.097 119.105 120.200 0.004 0.000 2.496 45 E HA 0.218 4.568 4.350 0.000 0.000 0.200 45 E C 0.590 177.184 176.600 -0.010 0.000 1.016 45 E CA 0.217 56.616 56.400 -0.001 0.000 0.962 45 E CB 0.684 30.383 29.700 -0.003 0.000 1.071 45 E HN 0.296 nan 8.360 nan 0.000 0.457 46 G N 1.509 110.303 108.800 -0.011 0.000 2.205 46 G HA2 -0.262 3.698 3.960 0.000 0.000 0.261 46 G HA3 -0.262 3.698 3.960 0.000 0.000 0.261 46 G C 0.145 175.029 174.900 -0.027 0.000 0.980 46 G CA -0.116 44.974 45.100 -0.016 0.000 0.632 46 G HN 0.248 nan 8.290 nan 0.000 0.533 47 N N 0.824 119.504 118.700 -0.033 0.000 2.518 47 N HA 0.398 5.138 4.740 0.000 0.000 0.283 47 N C 0.379 175.854 175.510 -0.057 0.000 1.119 47 N CA -0.382 52.640 53.050 -0.048 0.000 0.983 47 N CB 0.588 39.041 38.487 -0.057 0.000 1.139 47 N HN 0.127 nan 8.380 nan 0.000 0.465 48 R N 2.184 122.640 120.500 -0.072 0.000 2.401 48 R HA 0.232 4.572 4.340 0.000 0.000 0.299 48 R C 0.305 176.539 176.300 -0.110 0.000 1.064 48 R CA 0.051 56.092 56.100 -0.098 0.000 1.000 48 R CB 0.125 30.356 30.300 -0.114 0.000 0.973 48 R HN 0.421 nan 8.270 nan 0.000 0.438 49 R N 1.226 121.658 120.500 -0.115 0.000 2.774 49 R HA 0.318 4.658 4.340 0.000 0.000 0.272 49 R C -0.202 176.023 176.300 -0.126 0.000 1.000 49 R CA -0.944 55.106 56.100 -0.083 0.000 0.906 49 R CB 1.228 31.522 30.300 -0.009 0.000 1.227 49 R HN 0.608 nan 8.270 nan 0.000 0.468 50 H N 0.810 119.845 119.070 -0.059 0.000 2.928 50 H HA -0.000 4.556 4.556 -0.000 0.000 0.338 50 H C 1.243 176.536 175.328 -0.057 0.000 1.047 50 H CA 0.757 56.751 56.048 -0.090 0.000 1.435 50 H CB 1.000 30.694 29.762 -0.112 0.000 1.428 50 H HN 0.757 nan 8.280 nan 0.000 0.590 51 A N 4.538 127.385 122.820 0.045 0.000 1.940 51 A HA -0.201 4.119 4.320 0.000 0.000 0.221 51 A C 0.435 178.154 177.584 0.225 0.000 1.190 51 A CA 2.041 54.164 52.037 0.144 0.000 0.647 51 A CB -0.623 18.529 19.000 0.253 0.000 0.821 51 A HN 0.781 nan 8.150 nan 0.000 0.457 52 Y N -3.417 116.959 120.300 0.126 0.000 2.581 52 Y HA 0.600 5.150 4.550 0.000 0.000 0.337 52 Y C -0.622 175.325 175.900 0.078 0.000 1.108 52 Y CA -0.883 57.271 58.100 0.090 0.000 1.033 52 Y CB 0.627 39.120 38.460 0.054 0.000 1.318 52 Y HN 0.115 nan 8.280 nan 0.000 0.459 53 T N -0.283 114.381 114.554 0.184 0.000 2.861 53 T HA 0.683 5.033 4.350 0.000 0.000 0.287 53 T C -0.529 174.256 174.700 0.143 0.000 1.003 53 T CA -0.349 61.804 62.100 0.088 0.000 0.977 53 T CB 1.412 70.328 68.868 0.080 0.000 0.996 53 T HN 1.150 nan 8.240 nan 0.000 0.448 54 T N 0.982 115.597 114.554 0.101 0.000 2.918 54 T HA 0.792 5.142 4.350 0.000 0.000 0.286 54 T C 0.014 174.669 174.700 -0.075 0.000 1.026 54 T CA -0.966 61.132 62.100 -0.004 0.000 1.031 54 T CB 0.999 69.853 68.868 -0.023 0.000 1.046 54 T HN 1.076 nan 8.240 nan 0.000 0.479 55 I N -1.094 119.404 120.570 -0.121 0.000 3.145 55 I HA 0.718 4.888 4.170 0.000 0.000 0.313 55 I C -1.524 174.503 176.117 -0.150 0.000 1.122 55 I CA -1.862 59.388 61.300 -0.083 0.000 0.987 55 I CB 1.743 39.790 38.000 0.079 0.000 1.236 55 I HN 0.550 nan 8.210 nan 0.000 0.453 56 Y N 2.036 122.397 120.300 0.101 0.000 2.320 56 Y HA 0.597 5.147 4.550 -0.000 0.000 0.324 56 Y C -0.621 175.417 175.900 0.229 0.000 1.190 56 Y CA -0.245 57.930 58.100 0.126 0.000 1.215 56 Y CB 1.303 39.808 38.460 0.076 0.000 1.221 56 Y HN 0.476 nan 8.280 nan 0.000 0.486 57 F N 4.086 124.166 119.950 0.216 0.000 2.574 57 F HA 0.611 5.138 4.527 -0.000 0.000 0.313 57 F C -2.092 173.830 175.800 0.203 0.000 1.130 57 F CA -1.208 56.892 58.000 0.166 0.000 0.936 57 F CB 1.160 40.179 39.000 0.033 0.000 1.219 57 F HN 0.390 nan 8.300 nan 0.000 0.445 58 L N 7.356 128.218 121.223 -0.602 0.000 2.381 58 L HA 0.707 5.047 4.340 0.000 0.000 0.274 58 L C -1.601 174.922 176.870 -0.578 0.000 0.988 58 L CA -0.234 54.378 54.840 -0.380 0.000 0.824 58 L CB 1.417 43.425 42.059 -0.085 0.000 1.263 58 L HN 0.892 nan 8.230 nan 0.000 0.410 59 C N 3.624 122.755 119.300 -0.282 0.000 2.456 59 C HA 0.937 5.397 4.460 0.000 0.000 0.325 59 C C 0.240 175.308 174.990 0.130 0.000 1.217 59 C CA 0.193 59.175 59.018 -0.060 0.000 1.687 59 C CB 1.184 28.997 27.740 0.123 0.000 2.270 59 C HN 0.956 nan 8.230 nan 0.000 0.499 60 T N 2.741 117.399 114.554 0.173 0.000 2.916 60 T HA 0.583 4.933 4.350 0.000 0.000 0.292 60 T C -2.289 172.499 174.700 0.147 0.000 1.064 60 T CA -1.379 60.831 62.100 0.183 0.000 1.011 60 T CB 1.761 70.754 68.868 0.208 0.000 1.152 60 T HN 0.360 nan 8.240 nan 0.000 0.510 61 P HA -0.008 nan 4.420 nan 0.000 0.219 61 P C 0.901 178.261 177.300 0.100 0.000 1.146 61 P CA 0.997 64.157 63.100 0.101 0.000 0.808 61 P CB 0.094 31.847 31.700 0.088 0.000 0.779 62 E N -1.505 118.767 120.200 0.119 0.000 2.489 62 E HA 0.101 4.451 4.350 0.000 0.000 0.193 62 E C 0.428 177.109 176.600 0.135 0.000 1.057 62 E CA 0.265 56.738 56.400 0.121 0.000 0.866 62 E CB 0.087 29.863 29.700 0.127 0.000 0.916 62 E HN -0.009 nan 8.360 nan 0.000 0.500 63 S N 1.687 117.471 115.700 0.140 0.000 2.407 63 S HA 0.201 4.671 4.470 0.000 0.000 0.166 63 S C -2.665 171.978 174.600 0.071 0.000 1.445 63 S CA -1.354 56.915 58.200 0.116 0.000 1.260 63 S CB 0.430 63.717 63.200 0.145 0.000 1.401 63 S HN -0.022 nan 8.310 nan 0.000 0.379 64 P HA 0.185 nan 4.420 nan 0.000 0.274 64 P C -0.403 176.770 177.300 -0.211 0.000 1.237 64 P CA -0.215 62.849 63.100 -0.059 0.000 0.793 64 P CB 0.980 32.604 31.700 -0.127 0.000 0.977 65 S N 1.271 116.956 115.700 -0.025 0.000 2.430 65 S HA 0.214 4.684 4.470 0.000 0.000 0.289 65 S C -0.261 174.259 174.600 -0.133 0.000 1.143 65 S CA -0.346 57.855 58.200 0.001 0.000 1.067 65 S CB -0.730 62.598 63.200 0.213 0.000 0.964 65 S HN 0.329 nan 8.310 nan 0.000 0.485 66 H N 3.075 122.115 119.070 -0.049 0.000 2.615 66 H HA 0.296 4.852 4.556 -0.000 0.000 0.363 66 H C 0.225 175.576 175.328 0.038 0.000 1.148 66 H CA -0.498 55.443 56.048 -0.178 0.000 1.401 66 H CB 0.414 29.750 29.762 -0.710 0.000 1.461 66 H HN 0.541 nan 8.280 nan 0.000 0.588 67 L N 3.460 124.772 121.223 0.148 0.000 2.615 67 L HA 0.017 4.357 4.340 0.000 0.000 0.284 67 L C 0.243 177.299 176.870 0.310 0.000 1.237 67 L CA 0.764 55.704 54.840 0.166 0.000 0.905 67 L CB -0.409 41.701 42.059 0.085 0.000 1.149 67 L HN 0.895 nan 8.230 nan 0.000 0.499 68 H N 1.385 120.443 119.070 -0.020 0.000 2.981 68 H HA 0.726 5.282 4.556 0.000 0.000 0.327 68 H C -1.079 174.197 175.328 -0.087 0.000 1.342 68 H CA -1.269 54.699 56.048 -0.133 0.000 1.123 68 H CB 1.451 30.957 29.762 -0.427 0.000 1.851 68 H HN 0.462 nan 8.280 nan 0.000 0.531 69 R N 1.228 121.689 120.500 -0.065 0.000 2.854 69 R HA 0.661 5.001 4.340 0.000 0.000 0.271 69 R C -1.558 174.791 176.300 0.082 0.000 0.994 69 R CA -0.772 55.369 56.100 0.068 0.000 0.945 69 R CB 1.700 32.177 30.300 0.296 0.000 1.194 69 R HN 0.728 nan 8.270 nan 0.000 0.476 70 L N 0.688 122.044 121.223 0.221 0.000 2.250 70 L HA 0.485 4.825 4.340 0.000 0.000 0.252 70 L C 0.717 177.696 176.870 0.181 0.000 1.054 70 L CA -1.039 53.941 54.840 0.233 0.000 0.856 70 L CB 1.919 44.197 42.059 0.365 0.000 1.443 70 L HN 0.927 nan 8.230 nan 0.000 0.427 71 C N -2.869 116.512 119.300 0.135 0.000 3.183 71 C HA 0.461 4.921 4.460 0.000 0.000 0.285 71 C C 0.641 175.689 174.990 0.096 0.000 1.313 71 C CA -0.370 58.708 59.018 0.100 0.000 1.711 71 C CB -0.405 27.370 27.740 0.058 0.000 2.135 71 C HN 0.572 nan 8.230 nan 0.000 0.651 72 S N 1.308 117.083 115.700 0.126 0.000 2.600 72 S HA 0.521 4.991 4.470 0.000 0.000 0.300 72 S C -1.399 173.279 174.600 0.129 0.000 1.087 72 S CA -0.251 58.016 58.200 0.112 0.000 0.965 72 S CB 1.299 64.568 63.200 0.114 0.000 1.089 72 S HN 0.396 nan 8.310 nan 0.000 0.496 73 D N 2.070 122.520 120.400 0.082 0.000 2.414 73 D HA 0.193 4.833 4.640 0.000 0.000 0.242 73 D C -0.001 176.342 176.300 0.072 0.000 1.129 73 D CA 0.317 54.347 54.000 0.050 0.000 0.885 73 D CB 0.503 41.304 40.800 0.002 0.000 1.198 73 D HN 0.515 nan 8.370 nan 0.000 0.437 74 E N 0.660 120.897 120.200 0.062 0.000 2.165 74 E HA 0.331 4.681 4.350 0.000 0.000 0.266 74 E C -1.146 175.470 176.600 0.025 0.000 0.889 74 E CA -0.654 55.772 56.400 0.044 0.000 0.756 74 E CB 0.906 30.692 29.700 0.142 0.000 1.131 74 E HN 0.169 nan 8.360 nan 0.000 0.411 75 T N 4.264 118.783 114.554 -0.057 0.000 2.794 75 T HA 0.342 4.692 4.350 0.000 0.000 0.280 75 T C -1.210 173.452 174.700 -0.063 0.000 0.987 75 T CA -0.402 61.704 62.100 0.009 0.000 0.993 75 T CB 0.288 69.142 68.868 -0.023 0.000 0.939 75 T HN 0.334 nan 8.240 nan 0.000 0.449 76 W N 3.033 124.329 121.300 -0.007 0.000 2.429 76 W HA 0.684 5.345 4.660 0.000 0.000 0.314 76 W C -0.290 176.232 176.519 0.005 0.000 1.062 76 W CA -0.909 56.446 57.345 0.017 0.000 1.211 76 W CB 0.938 30.433 29.460 0.059 0.000 1.305 76 W HN 0.316 nan 8.180 nan 0.000 0.476 77 M N 3.480 123.146 119.600 0.110 0.000 2.181 77 M HA 0.248 4.728 4.480 0.000 0.000 0.323 77 M C -0.827 175.389 176.300 -0.139 0.000 1.004 77 M CA -0.967 54.329 55.300 -0.007 0.000 0.941 77 M CB 1.078 33.619 32.600 -0.098 0.000 1.579 77 M HN 0.374 nan 8.290 nan 0.000 0.427 78 Y N 3.468 123.699 120.300 -0.114 0.000 2.526 78 Y HA 0.057 4.607 4.550 0.000 0.000 0.330 78 Y C 0.392 176.198 175.900 -0.157 0.000 1.156 78 Y CA 1.058 59.090 58.100 -0.114 0.000 1.419 78 Y CB 0.432 38.877 38.460 -0.026 0.000 1.250 78 Y HN 0.733 nan 8.280 nan 0.000 0.540 79 H N 3.663 122.255 119.070 -0.797 0.000 2.274 79 H HA 0.546 5.102 4.556 -0.000 0.000 0.271 79 H C -0.276 174.518 175.328 -0.890 0.000 0.945 79 H CA 0.716 56.381 56.048 -0.639 0.000 1.200 79 H CB 0.319 29.843 29.762 -0.397 0.000 1.456 79 H HN 0.579 nan 8.280 nan 0.000 0.536 80 A N -0.461 121.861 122.820 -0.829 0.000 2.610 80 A HA 0.589 4.909 4.320 0.000 0.000 0.291 80 A C 0.268 177.705 177.584 -0.246 0.000 1.086 80 A CA 0.042 51.847 52.037 -0.386 0.000 0.677 80 A CB 1.127 20.075 19.000 -0.087 0.000 1.278 80 A HN 0.691 nan 8.150 nan 0.000 0.414 81 G N 0.455 109.195 108.800 -0.100 0.000 2.527 81 G HA2 -0.004 3.956 3.960 0.000 0.000 0.227 81 G HA3 -0.004 3.956 3.960 0.000 0.000 0.227 81 G C -0.544 174.288 174.900 -0.113 0.000 1.291 81 G CA 0.062 44.910 45.100 -0.421 0.000 0.904 81 G HN 1.014 nan 8.290 nan 0.000 0.577 82 D N 2.748 123.015 120.400 -0.221 0.000 2.363 82 D HA 0.415 5.055 4.640 0.000 0.000 0.240 82 D C -1.687 174.618 176.300 0.008 0.000 1.236 82 D CA 0.015 53.968 54.000 -0.078 0.000 0.927 82 D CB 0.395 41.145 40.800 -0.083 0.000 1.150 82 D HN 0.328 nan 8.370 nan 0.000 0.458 83 P HA 0.080 nan 4.420 nan 0.000 0.272 83 P C -0.410 176.884 177.300 -0.010 0.000 1.223 83 P CA -0.489 62.569 63.100 -0.070 0.000 0.784 83 P CB 0.661 32.273 31.700 -0.146 0.000 0.923 84 L N 2.761 123.994 121.223 0.017 0.000 2.264 84 L HA 0.221 4.561 4.340 0.000 0.000 0.289 84 L C 0.304 177.111 176.870 -0.104 0.000 1.044 84 L CA -0.043 54.810 54.840 0.022 0.000 0.807 84 L CB 0.474 42.605 42.059 0.120 0.000 1.192 84 L HN 0.252 nan 8.230 nan 0.000 0.425 85 Q N 5.903 125.636 119.800 -0.112 0.000 2.307 85 Q HA 0.261 4.601 4.340 0.000 0.000 0.261 85 Q C -0.949 174.850 176.000 -0.335 0.000 1.051 85 Q CA 0.006 55.658 55.803 -0.251 0.000 0.911 85 Q CB 0.905 29.505 28.738 -0.230 0.000 1.227 85 Q HN 0.599 nan 8.270 nan 0.000 0.418 86 L N 4.367 125.324 121.223 -0.444 0.000 2.265 86 L HA 0.223 4.563 4.340 0.000 0.000 0.288 86 L C 0.040 176.645 176.870 -0.441 0.000 1.058 86 L CA -0.425 54.152 54.840 -0.439 0.000 0.809 86 L CB 0.480 42.195 42.059 -0.573 0.000 1.179 86 L HN 0.539 nan 8.230 nan 0.000 0.429 87 H N 4.335 123.365 119.070 -0.066 0.000 2.690 87 H HA 0.299 4.855 4.556 -0.000 0.000 0.289 87 H C -0.757 174.619 175.328 0.079 0.000 1.089 87 H CA -0.469 55.616 56.048 0.061 0.000 1.299 87 H CB 1.323 31.207 29.762 0.203 0.000 1.405 87 H HN 0.211 nan 8.280 nan 0.000 0.463 88 V N 6.270 126.182 119.914 -0.004 0.000 2.378 88 V HA 0.248 4.368 4.120 0.000 0.000 0.288 88 V C 0.432 176.549 176.094 0.038 0.000 1.016 88 V CA -0.633 61.683 62.300 0.027 0.000 0.840 88 V CB 1.579 33.353 31.823 -0.082 0.000 0.994 88 V HN 0.592 nan 8.190 nan 0.000 0.431 89 I N 6.029 126.668 120.570 0.116 0.000 2.306 89 I HA 0.359 4.529 4.170 0.000 0.000 0.288 89 I C -0.231 175.964 176.117 0.129 0.000 1.036 89 I CA -0.244 61.089 61.300 0.054 0.000 1.221 89 I CB 0.916 38.868 38.000 -0.080 0.000 1.385 89 I HN 0.371 nan 8.210 nan 0.000 0.472 90 L N 6.660 127.904 121.223 0.035 0.000 2.349 90 L HA 0.237 4.577 4.340 0.000 0.000 0.275 90 L C 1.569 178.294 176.870 -0.241 0.000 1.115 90 L CA -0.141 54.673 54.840 -0.044 0.000 0.820 90 L CB 1.088 43.109 42.059 -0.063 0.000 1.135 90 L HN 0.628 nan 8.230 nan 0.000 0.445 91 K N 1.541 121.671 120.400 -0.449 0.000 1.978 91 K HA -0.119 4.201 4.320 0.000 0.000 0.214 91 K C -0.197 176.087 176.600 -0.527 0.000 1.049 91 K CA 1.573 57.288 56.287 -0.953 0.000 0.939 91 K CB 0.249 32.386 32.500 -0.605 0.000 0.721 91 K HN 0.729 nan 8.250 nan 0.000 0.441 92 D N -1.269 118.963 120.400 -0.280 0.000 2.533 92 D HA 0.234 4.874 4.640 0.000 0.000 0.247 92 D C -2.609 173.622 176.300 -0.115 0.000 1.056 92 D CA -1.774 52.126 54.000 -0.166 0.000 1.054 92 D CB 0.977 41.705 40.800 -0.119 0.000 1.400 92 D HN -0.139 nan 8.370 nan 0.000 0.533 93 P HA 0.047 nan 4.420 nan 0.000 0.254 93 P C -0.585 176.680 177.300 -0.059 0.000 1.467 93 P CA 0.468 63.534 63.100 -0.057 0.000 1.281 93 P CB -0.133 31.543 31.700 -0.040 0.000 1.754 94 Q N 0.374 120.133 119.800 -0.069 0.000 2.189 94 Q HA 0.056 4.396 4.340 0.000 0.000 0.221 94 Q C 0.348 176.305 176.000 -0.071 0.000 0.848 94 Q CA -0.031 55.732 55.803 -0.067 0.000 1.007 94 Q CB 0.393 29.086 28.738 -0.074 0.000 1.116 94 Q HN 0.303 nan 8.270 nan 0.000 0.481 95 D N 0.640 121.001 120.400 -0.065 0.000 2.271 95 D HA -0.096 4.544 4.640 0.000 0.000 0.206 95 D C 1.430 177.694 176.300 -0.059 0.000 0.967 95 D CA 0.707 54.663 54.000 -0.072 0.000 0.867 95 D CB 0.415 41.188 40.800 -0.045 0.000 0.960 95 D HN 0.152 nan 8.370 nan 0.000 0.509 96 E N 0.375 120.548 120.200 -0.045 0.000 2.152 96 E HA -0.094 4.256 4.350 0.000 0.000 0.192 96 E C 1.542 178.120 176.600 -0.037 0.000 0.983 96 E CA 1.272 57.650 56.400 -0.036 0.000 0.818 96 E CB -0.482 29.200 29.700 -0.030 0.000 0.758 96 E HN 0.600 nan 8.360 nan 0.000 0.467 97 D N 1.641 122.017 120.400 -0.041 0.000 2.355 97 D HA 0.011 4.651 4.640 0.000 0.000 0.218 97 D C 1.098 177.375 176.300 -0.039 0.000 1.004 97 D CA 0.467 54.446 54.000 -0.036 0.000 0.880 97 D CB -0.172 40.608 40.800 -0.034 0.000 0.911 97 D HN 0.152 nan 8.370 nan 0.000 0.528 118 P HA 0.472 nan 4.420 nan 0.000 0.268 118 P C -0.114 177.199 177.300 0.022 0.000 1.205 118 P CA -0.001 63.125 63.100 0.043 0.000 0.771 118 P CB 1.174 32.907 31.700 0.054 0.000 0.858 119 K N 1.277 121.705 120.400 0.046 0.000 2.164 119 K HA 0.443 4.763 4.320 0.000 0.000 0.258 119 K C -0.212 176.359 176.600 -0.049 0.000 0.951 119 K CA -0.663 55.569 56.287 -0.091 0.000 0.844 119 K CB -0.074 32.360 32.500 -0.110 0.000 1.099 119 K HN 0.571 nan 8.250 nan 0.000 0.435 120 Y N -0.515 119.699 120.300 -0.143 0.000 4.366 120 Y HA -0.260 4.290 4.550 -0.000 0.000 0.236 120 Y C 1.543 177.465 175.900 0.036 0.000 1.142 120 Y CA 0.977 58.948 58.100 -0.216 0.000 2.024 120 Y CB -2.743 35.297 38.460 -0.700 0.000 1.621 120 Y HN 0.841 nan 8.280 nan 0.000 0.694 121 Q N -0.548 119.340 119.800 0.147 0.000 2.311 121 Q HA 0.094 4.434 4.340 0.000 0.000 0.203 121 Q C 0.285 176.433 176.000 0.246 0.000 0.954 121 Q CA 1.013 56.935 55.803 0.198 0.000 0.885 121 Q CB 0.464 29.257 28.738 0.092 0.000 0.963 121 Q HN 0.256 nan 8.270 nan 0.000 0.471 122 V N 1.458 121.465 119.914 0.155 0.000 2.347 122 V HA 0.150 4.270 4.120 0.000 0.000 0.280 122 V C -0.929 175.223 176.094 0.096 0.000 1.021 122 V CA -0.760 61.611 62.300 0.120 0.000 0.847 122 V CB 0.506 32.349 31.823 0.033 0.000 0.990 122 V HN 0.110 nan 8.190 nan 0.000 0.444 123 Y N 6.416 126.718 120.300 0.003 0.000 2.330 123 Y HA 0.674 5.224 4.550 -0.000 0.000 0.336 123 Y C 0.177 176.053 175.900 -0.040 0.000 1.036 123 Y CA -0.755 57.294 58.100 -0.084 0.000 1.125 123 Y CB 0.890 39.296 38.460 -0.090 0.000 1.194 123 Y HN 0.557 nan 8.280 nan 0.000 0.469 124 R N 5.623 125.687 120.500 -0.727 0.000 2.621 124 R HA 0.428 4.768 4.340 0.000 0.000 0.292 124 R C -1.131 174.621 176.300 -0.912 0.000 0.969 124 R CA -1.145 54.552 56.100 -0.672 0.000 0.887 124 R CB 2.272 32.369 30.300 -0.338 0.000 1.180 124 R HN 0.685 nan 8.270 nan 0.000 0.450 125 R N 2.809 122.878 120.500 -0.718 0.000 2.229 125 R HA 0.390 4.730 4.340 0.000 0.000 0.332 125 R C -1.306 174.719 176.300 -0.458 0.000 0.989 125 R CA -0.381 55.386 56.100 -0.556 0.000 0.842 125 R CB 1.133 31.233 30.300 -0.334 0.000 1.119 125 R HN 0.331 nan 8.270 nan 0.000 0.456 126 V N 6.888 126.491 119.914 -0.519 0.000 2.483 126 V HA 0.319 4.439 4.120 0.000 0.000 0.297 126 V C -0.122 175.695 176.094 -0.461 0.000 1.027 126 V CA -0.825 61.143 62.300 -0.554 0.000 0.855 126 V CB 1.758 33.024 31.823 -0.928 0.000 0.995 126 V HN 0.701 nan 8.190 nan 0.000 0.424 127 L N 5.182 126.198 121.223 -0.345 0.000 2.281 127 L HA 0.460 4.800 4.340 0.000 0.000 0.285 127 L C -0.262 176.461 176.870 -0.244 0.000 1.074 127 L CA -0.530 54.150 54.840 -0.266 0.000 0.817 127 L CB 1.371 43.304 42.059 -0.209 0.000 1.168 127 L HN 0.377 nan 8.230 nan 0.000 0.434 128 V N 3.425 123.224 119.914 -0.192 0.000 2.320 128 V HA 0.741 4.861 4.120 0.000 0.000 0.265 128 V C 0.616 176.630 176.094 -0.133 0.000 1.048 128 V CA -0.133 62.107 62.300 -0.099 0.000 0.865 128 V CB 0.453 32.286 31.823 0.017 0.000 1.043 128 V HN 0.974 nan 8.190 nan 0.000 0.474 129 G N 2.949 111.559 108.800 -0.318 0.000 2.606 129 G HA2 0.569 4.529 3.960 0.000 0.000 0.300 129 G HA3 0.569 4.529 3.960 0.000 0.000 0.300 129 G C 0.202 174.692 174.900 -0.684 0.000 1.360 129 G CA 0.078 44.650 45.100 -0.880 0.000 0.783 129 G HN 0.637 nan 8.290 nan 0.000 0.484 130 A N -0.711 121.626 122.820 -0.804 0.000 2.218 130 A HA 0.278 4.598 4.320 0.000 0.000 0.209 130 A C 1.322 178.803 177.584 -0.172 0.000 1.168 130 A CA 0.224 52.082 52.037 -0.298 0.000 0.804 130 A CB -0.102 18.835 19.000 -0.105 0.000 0.834 130 A HN 0.404 nan 8.150 nan 0.000 0.482 131 R N 0.830 121.210 120.500 -0.200 0.000 3.701 131 R HA 0.172 4.512 4.340 0.000 0.000 0.210 131 R C 1.162 177.399 176.300 -0.105 0.000 1.598 131 R CA 0.236 56.261 56.100 -0.125 0.000 1.427 131 R CB 0.021 30.248 30.300 -0.121 0.000 1.339 131 R HN 0.357 nan 8.270 nan 0.000 0.720 132 V N -0.896 118.969 119.914 -0.081 0.000 2.688 132 V HA -0.245 3.875 4.120 0.000 0.000 0.256 132 V C 2.133 178.194 176.094 -0.055 0.000 1.084 132 V CA 1.746 64.007 62.300 -0.064 0.000 1.103 132 V CB -0.375 31.424 31.823 -0.041 0.000 0.688 132 V HN 0.560 nan 8.190 nan 0.000 0.480 133 E N 1.880 122.050 120.200 -0.050 0.000 2.152 133 E HA -0.213 4.137 4.350 0.000 0.000 0.192 133 E C 2.071 178.642 176.600 -0.049 0.000 0.983 133 E CA 1.200 57.574 56.400 -0.043 0.000 0.818 133 E CB -0.463 29.216 29.700 -0.035 0.000 0.758 133 E HN 0.646 nan 8.360 nan 0.000 0.467 134 R N -0.036 120.427 120.500 -0.061 0.000 2.297 134 R HA 0.122 4.462 4.340 0.000 0.000 0.197 134 R C 0.975 177.229 176.300 -0.076 0.000 0.943 134 R CA 0.599 56.660 56.100 -0.065 0.000 1.038 134 R CB 0.333 30.589 30.300 -0.072 0.000 0.957 134 R HN 0.469 nan 8.270 nan 0.000 0.484 135 G N 0.965 109.717 108.800 -0.081 0.000 2.184 135 G HA2 -0.221 3.739 3.960 0.000 0.000 0.206 135 G HA3 -0.221 3.739 3.960 0.000 0.000 0.206 135 G C -0.210 174.620 174.900 -0.116 0.000 0.995 135 G CA -0.492 44.553 45.100 -0.091 0.000 0.651 135 G HN 0.335 nan 8.290 nan 0.000 0.511 136 E N 0.003 120.127 120.200 -0.126 0.000 2.390 136 E HA 0.554 4.904 4.350 0.000 0.000 0.261 136 E C -0.022 176.501 176.600 -0.128 0.000 1.076 136 E CA 0.065 56.372 56.400 -0.156 0.000 0.905 136 E CB 1.056 30.639 29.700 -0.195 0.000 0.984 136 E HN 0.315 nan 8.360 nan 0.000 0.427 137 L N 2.974 124.122 121.223 -0.125 0.000 2.356 137 L HA 0.205 4.545 4.340 0.000 0.000 0.277 137 L C 1.032 177.888 176.870 -0.024 0.000 0.996 137 L CA -0.439 54.367 54.840 -0.058 0.000 0.822 137 L CB 1.324 43.366 42.059 -0.028 0.000 1.256 137 L HN 0.541 nan 8.230 nan 0.000 0.413 138 L N 1.458 122.686 121.223 0.008 0.000 2.131 138 L HA -0.074 4.266 4.340 0.000 0.000 0.210 138 L C 0.856 177.793 176.870 0.111 0.000 1.092 138 L CA 1.508 56.390 54.840 0.070 0.000 0.759 138 L CB -0.079 42.025 42.059 0.076 0.000 0.903 138 L HN 0.647 nan 8.230 nan 0.000 0.435 139 Q N -1.179 118.682 119.800 0.102 0.000 2.359 139 Q HA 0.346 4.686 4.340 0.000 0.000 0.274 139 Q C -1.884 174.231 176.000 0.193 0.000 1.074 139 Q CA -0.655 55.225 55.803 0.128 0.000 0.810 139 Q CB 2.472 31.256 28.738 0.077 0.000 1.342 139 Q HN 0.026 nan 8.270 nan 0.000 0.427 140 Y N 0.636 120.970 120.300 0.057 0.000 2.474 140 Y HA 0.357 4.907 4.550 0.000 0.000 0.326 140 Y C -1.690 174.253 175.900 0.071 0.000 1.160 140 Y CA -0.351 57.758 58.100 0.015 0.000 1.056 140 Y CB 2.204 40.629 38.460 -0.059 0.000 1.330 140 Y HN 0.541 nan 8.280 nan 0.000 0.447 141 T N 5.612 119.769 114.554 -0.662 0.000 2.771 141 T HA 0.445 4.795 4.350 0.000 0.000 0.281 141 T C -0.982 173.316 174.700 -0.671 0.000 0.982 141 T CA -0.553 61.289 62.100 -0.429 0.000 0.978 141 T CB 1.089 69.790 68.868 -0.279 0.000 0.930 141 T HN 0.428 nan 8.240 nan 0.000 0.447 142 V N 7.271 127.002 119.914 -0.305 0.000 2.389 142 V HA 0.248 4.368 4.120 0.000 0.000 0.264 142 V C -2.111 173.843 176.094 -0.234 0.000 1.049 142 V CA -1.915 60.178 62.300 -0.345 0.000 0.932 142 V CB 0.444 31.857 31.823 -0.683 0.000 1.011 142 V HN 0.688 nan 8.190 nan 0.000 0.475 143 P HA 0.189 nan 4.420 nan 0.000 0.276 143 P C 0.515 177.805 177.300 -0.017 0.000 1.235 143 P CA 0.119 63.161 63.100 -0.096 0.000 0.772 143 P CB 0.648 32.290 31.700 -0.098 0.000 0.871 144 G N 2.226 111.042 108.800 0.027 0.000 2.287 144 G HA2 0.257 4.217 3.960 0.000 0.000 0.235 144 G HA3 0.257 4.217 3.960 0.000 0.000 0.235 144 G C 1.082 176.035 174.900 0.090 0.000 1.258 144 G CA 0.447 45.602 45.100 0.090 0.000 0.884 144 G HN 0.855 nan 8.290 nan 0.000 0.518 145 G N 0.966 109.858 108.800 0.154 0.000 2.313 145 G HA2 0.156 4.116 3.960 0.000 0.000 0.215 145 G HA3 0.156 4.116 3.960 0.000 0.000 0.215 145 G C 0.838 175.905 174.900 0.280 0.000 1.023 145 G CA 0.611 45.814 45.100 0.172 0.000 0.626 145 G HN 2.079 nan 8.290 nan 0.000 0.503 146 A N 0.697 123.666 122.820 0.248 0.000 2.462 146 A HA 0.638 4.958 4.320 0.000 0.000 0.243 146 A C 0.457 178.291 177.584 0.416 0.000 1.076 146 A CA 0.226 52.458 52.037 0.324 0.000 0.773 146 A CB 0.115 19.220 19.000 0.175 0.000 1.010 146 A HN 0.801 nan 8.150 nan 0.000 0.493 147 I N 2.586 123.329 120.570 0.289 0.000 2.342 147 I HA 0.491 4.661 4.170 0.000 0.000 0.291 147 I C -0.413 175.820 176.117 0.193 0.000 1.010 147 I CA 0.111 61.460 61.300 0.082 0.000 1.308 147 I CB 0.353 38.189 38.000 -0.273 0.000 1.400 147 I HN 0.670 nan 8.210 nan 0.000 0.488 148 F N 3.912 123.817 119.950 -0.074 0.000 2.668 148 F HA 0.934 5.460 4.527 -0.000 0.000 0.309 148 F C -0.398 175.400 175.800 -0.003 0.000 1.117 148 F CA -0.763 57.214 58.000 -0.039 0.000 0.951 148 F CB 1.217 40.191 39.000 -0.043 0.000 1.323 148 F HN 0.467 nan 8.300 nan 0.000 0.451 149 G N 0.022 108.953 108.800 0.218 0.000 2.727 149 G HA2 0.694 4.654 3.960 0.000 0.000 0.289 149 G HA3 0.694 4.654 3.960 0.000 0.000 0.289 149 G C -1.958 173.110 174.900 0.279 0.000 1.418 149 G CA -0.642 44.585 45.100 0.212 0.000 0.818 149 G HN 1.299 nan 8.290 nan 0.000 0.486 150 S N -1.262 114.577 115.700 0.231 0.000 2.569 150 S HA 0.886 5.356 4.470 0.000 0.000 0.280 150 S C -0.447 174.293 174.600 0.233 0.000 1.111 150 S CA -0.083 58.250 58.200 0.222 0.000 0.887 150 S CB 1.792 65.080 63.200 0.146 0.000 1.095 150 S HN 1.967 nan 8.310 nan 0.000 0.476 151 S N 0.058 115.896 115.700 0.228 0.000 2.596 151 S HA 0.805 5.275 4.470 0.000 0.000 0.270 151 S C -1.415 173.262 174.600 0.128 0.000 1.155 151 S CA -0.812 57.500 58.200 0.186 0.000 0.827 151 S CB 1.140 64.477 63.200 0.228 0.000 1.130 151 S HN 0.944 nan 8.310 nan 0.000 0.467 152 V N 1.317 121.296 119.914 0.108 0.000 2.604 152 V HA 0.812 4.932 4.120 0.000 0.000 0.305 152 V C 0.667 176.800 176.094 0.064 0.000 1.043 152 V CA -0.505 61.839 62.300 0.074 0.000 0.888 152 V CB 1.485 33.356 31.823 0.080 0.000 0.995 152 V HN 1.331 nan 8.190 nan 0.000 0.429 153 A N 3.122 125.965 122.820 0.040 0.000 2.498 153 A HA 0.588 4.908 4.320 0.000 0.000 0.239 153 A C 1.279 178.887 177.584 0.040 0.000 1.068 153 A CA 0.561 52.619 52.037 0.036 0.000 0.766 153 A CB 0.516 19.526 19.000 0.015 0.000 1.003 153 A HN 1.380 nan 8.150 nan 0.000 0.497 154 A N 1.460 124.305 122.820 0.043 0.000 1.984 154 A HA 0.462 4.782 4.320 0.000 0.000 0.214 154 A C 1.112 178.718 177.584 0.036 0.000 1.173 154 A CA 1.695 53.759 52.037 0.045 0.000 0.673 154 A CB -0.628 18.400 19.000 0.047 0.000 0.830 154 A HN 1.212 nan 8.150 nan 0.000 0.453 155 D N -2.795 117.621 120.400 0.028 0.000 2.585 155 D HA 0.589 5.229 4.640 0.000 0.000 0.254 155 D C 0.630 176.938 176.300 0.013 0.000 1.067 155 D CA -0.080 53.933 54.000 0.021 0.000 1.090 155 D CB 0.319 41.132 40.800 0.020 0.000 1.408 155 D HN 1.614 nan 8.370 nan 0.000 0.554 156 G N -1.826 106.980 108.800 0.009 0.000 2.645 156 G HA2 0.271 4.231 3.960 0.000 0.000 0.239 156 G HA3 0.271 4.231 3.960 0.000 0.000 0.239 156 G C 1.322 176.220 174.900 -0.003 0.000 1.331 156 G CA 1.308 46.410 45.100 0.002 0.000 0.890 156 G HN 1.920 nan 8.290 nan 0.000 0.572 157 A N -1.550 121.264 122.820 -0.010 0.000 2.014 157 A HA 0.191 4.511 4.320 0.000 0.000 0.218 157 A C 1.728 179.297 177.584 -0.025 0.000 1.163 157 A CA 2.191 54.218 52.037 -0.017 0.000 0.652 157 A CB -0.133 18.854 19.000 -0.021 0.000 0.808 157 A HN 0.614 nan 8.150 nan 0.000 0.449 158 D N -0.340 120.043 120.400 -0.028 0.000 2.325 158 D HA 0.173 4.814 4.640 0.000 0.000 0.225 158 D C 0.683 176.968 176.300 -0.025 0.000 1.096 158 D CA 0.799 54.777 54.000 -0.038 0.000 0.844 158 D CB 0.263 41.036 40.800 -0.046 0.000 0.925 158 D HN 0.379 nan 8.370 nan 0.000 0.513 159 G N -0.004 108.789 108.800 -0.012 0.000 4.729 159 G HA2 0.357 4.317 3.960 0.000 0.000 0.258 159 G HA3 0.357 4.317 3.960 0.000 0.000 0.258 159 G C 0.630 175.535 174.900 0.009 0.000 1.188 159 G CA -0.141 44.960 45.100 0.001 0.000 0.866 159 G HN 0.167 nan 8.290 nan 0.000 0.562 160 Q N -0.222 119.578 119.800 0.001 0.000 2.387 160 Q HA 0.582 4.922 4.340 0.000 0.000 0.212 160 Q C 2.610 178.628 176.000 0.030 0.000 0.925 160 Q CA 1.625 57.436 55.803 0.014 0.000 0.901 160 Q CB -0.257 28.486 28.738 0.008 0.000 1.020 160 Q HN 0.874 nan 8.270 nan 0.000 0.545 161 A N -0.201 122.622 122.820 0.006 0.000 1.902 161 A HA 0.373 4.693 4.320 0.000 0.000 0.217 161 A C 2.239 179.926 177.584 0.172 0.000 1.181 161 A CA 2.220 54.280 52.037 0.038 0.000 0.623 161 A CB -0.510 18.384 19.000 -0.177 0.000 0.818 161 A HN 1.802 nan 8.150 nan 0.000 0.443 162 G N -3.201 105.675 108.800 0.127 0.000 2.148 162 G HA2 -0.110 3.850 3.960 0.000 0.000 0.203 162 G HA3 -0.110 3.850 3.960 0.000 0.000 0.203 162 G C 0.041 175.134 174.900 0.322 0.000 0.993 162 G CA 0.495 45.719 45.100 0.206 0.000 0.661 162 G HN 1.930 nan 8.290 nan 0.000 0.518 163 Y N -2.505 117.841 120.300 0.076 0.000 2.852 163 Y HA 0.765 5.315 4.550 0.000 0.000 0.350 163 Y C -0.732 175.214 175.900 0.078 0.000 1.272 163 Y CA -0.747 57.395 58.100 0.070 0.000 1.086 163 Y CB 0.577 39.079 38.460 0.069 0.000 1.408 163 Y HN 0.729 nan 8.280 nan 0.000 0.447 164 S N 0.984 116.697 115.700 0.022 0.000 2.549 164 S HA 0.758 5.228 4.470 0.000 0.000 0.280 164 S C -2.420 172.249 174.600 0.114 0.000 1.109 164 S CA -0.587 57.584 58.200 -0.050 0.000 0.905 164 S CB 1.557 64.800 63.200 0.072 0.000 1.081 164 S HN 0.962 nan 8.310 nan 0.000 0.477 165 L N 5.742 126.971 121.223 0.011 0.000 2.376 165 L HA 0.850 5.190 4.340 0.000 0.000 0.275 165 L C -0.895 175.941 176.870 -0.056 0.000 0.987 165 L CA -0.456 54.358 54.840 -0.043 0.000 0.828 165 L CB 1.398 43.262 42.059 -0.325 0.000 1.249 165 L HN 0.580 nan 8.230 nan 0.000 0.409 166 V N 0.982 120.953 119.914 0.096 0.000 3.141 166 V HA 0.798 4.918 4.120 0.000 0.000 0.312 166 V C -0.362 175.778 176.094 0.078 0.000 1.157 166 V CA -0.579 61.717 62.300 -0.007 0.000 1.041 166 V CB 1.921 33.901 31.823 0.261 0.000 1.071 166 V HN 0.708 nan 8.190 nan 0.000 0.441 167 S N 0.208 115.806 115.700 -0.169 0.000 2.475 167 S HA 0.721 5.191 4.470 0.000 0.000 0.298 167 S C -0.601 173.907 174.600 -0.153 0.000 1.119 167 S CA -0.358 57.835 58.200 -0.012 0.000 1.085 167 S CB 1.013 64.282 63.200 0.116 0.000 1.028 167 S HN 0.998 nan 8.310 nan 0.000 0.489 168 C N 3.771 122.918 119.300 -0.256 0.000 2.417 168 C HA 0.670 5.130 4.460 0.000 0.000 0.324 168 C C -0.357 174.466 174.990 -0.278 0.000 1.240 168 C CA -0.833 57.901 59.018 -0.473 0.000 1.632 168 C CB -0.124 27.108 27.740 -0.845 0.000 2.241 168 C HN 0.770 nan 8.230 nan 0.000 0.499 169 I N 2.710 123.146 120.570 -0.224 0.000 2.439 169 I HA 0.367 4.537 4.170 0.000 0.000 0.285 169 I C -0.524 175.574 176.117 -0.033 0.000 1.021 169 I CA -0.248 61.001 61.300 -0.084 0.000 1.091 169 I CB 1.480 39.444 38.000 -0.061 0.000 1.242 169 I HN 0.333 nan 8.210 nan 0.000 0.439 170 V N 4.689 124.632 119.914 0.049 0.000 2.407 170 V HA 0.529 4.649 4.120 0.000 0.000 0.278 170 V C 0.100 176.289 176.094 0.159 0.000 1.037 170 V CA -0.243 62.133 62.300 0.127 0.000 0.900 170 V CB 1.395 33.360 31.823 0.237 0.000 0.983 170 V HN 0.753 nan 8.190 nan 0.000 0.459 171 S N 6.197 121.977 115.700 0.133 0.000 2.720 171 S HA 0.564 5.034 4.470 0.000 0.000 0.278 171 S C -2.792 171.870 174.600 0.102 0.000 1.172 171 S CA -0.971 57.312 58.200 0.139 0.000 1.019 171 S CB 1.881 65.161 63.200 0.134 0.000 1.049 171 S HN 0.536 nan 8.310 nan 0.000 0.483 172 P HA 0.225 nan 4.420 nan 0.000 0.270 172 P C 0.258 177.637 177.300 0.132 0.000 1.227 172 P CA -0.077 63.088 63.100 0.108 0.000 0.788 172 P CB 0.305 32.045 31.700 0.068 0.000 0.926 173 G N 1.013 109.899 108.800 0.144 0.000 2.491 173 G HA2 0.109 4.069 3.960 0.000 0.000 0.238 173 G HA3 0.109 4.069 3.960 0.000 0.000 0.238 173 G C -0.456 174.561 174.900 0.196 0.000 1.277 173 G CA -0.331 44.877 45.100 0.181 0.000 0.851 173 G HN 0.394 nan 8.290 nan 0.000 0.573 174 F N 1.453 121.454 119.950 0.085 0.000 2.595 174 F HA 0.250 4.777 4.527 -0.000 0.000 0.359 174 F C 0.496 176.344 175.800 0.081 0.000 1.147 174 F CA 0.594 58.649 58.000 0.092 0.000 1.341 174 F CB 0.776 39.827 39.000 0.085 0.000 1.104 174 F HN 0.420 nan 8.300 nan 0.000 0.603 175 D N 4.038 124.021 120.400 -0.695 0.000 2.937 175 D HA 0.006 4.646 4.640 0.000 0.000 0.215 175 D C 0.111 175.970 176.300 -0.736 0.000 1.274 175 D CA -0.445 53.265 54.000 -0.482 0.000 0.869 175 D CB 0.843 41.481 40.800 -0.271 0.000 1.675 175 D HN 0.565 nan 8.370 nan 0.000 0.538 176 Y N 3.316 123.377 120.300 -0.397 0.000 2.384 176 Y HA -0.019 4.531 4.550 -0.000 0.000 0.289 176 Y C 1.723 177.563 175.900 -0.100 0.000 1.152 176 Y CA 1.068 59.027 58.100 -0.236 0.000 1.258 176 Y CB -0.332 38.087 38.460 -0.069 0.000 0.979 176 Y HN 0.239 nan 8.280 nan 0.000 0.549 177 R N 0.426 120.499 120.500 -0.712 0.000 2.236 177 R HA -0.056 4.284 4.340 0.000 0.000 0.208 177 R C 0.737 176.921 176.300 -0.194 0.000 1.036 177 R CA 1.074 56.920 56.100 -0.422 0.000 1.001 177 R CB -0.117 29.868 30.300 -0.523 0.000 0.896 177 R HN 0.415 nan 8.270 nan 0.000 0.464 178 D N -0.176 120.098 120.400 -0.209 0.000 2.354 178 D HA -0.052 4.588 4.640 0.000 0.000 0.209 178 D C -0.222 176.075 176.300 -0.005 0.000 1.015 178 D CA 0.327 54.262 54.000 -0.109 0.000 0.867 178 D CB 0.069 40.789 40.800 -0.132 0.000 0.933 178 D HN 0.033 nan 8.370 nan 0.000 0.520 179 F N 2.208 122.070 119.950 -0.145 0.000 2.444 179 F HA 0.193 4.720 4.527 0.000 0.000 0.360 179 F C 0.247 176.030 175.800 -0.029 0.000 1.106 179 F CA -0.690 57.302 58.000 -0.014 0.000 1.170 179 F CB 0.585 39.610 39.000 0.042 0.000 1.113 179 F HN -0.309 nan 8.300 nan 0.000 0.521 180 E N 6.982 126.849 120.200 -0.555 0.000 2.155 180 E HA 0.359 4.709 4.350 0.000 0.000 0.264 180 E C -1.368 174.623 176.600 -1.014 0.000 0.886 180 E CA -0.935 55.086 56.400 -0.631 0.000 0.752 180 E CB 1.102 30.521 29.700 -0.468 0.000 1.133 180 E HN 0.668 nan 8.360 nan 0.000 0.414 181 I N 4.285 124.355 120.570 -0.834 0.000 2.677 181 I HA 0.445 4.615 4.170 0.000 0.000 0.305 181 I C -1.254 174.450 176.117 -0.689 0.000 0.988 181 I CA -0.194 60.753 61.300 -0.588 0.000 1.260 181 I CB 0.555 38.482 38.000 -0.121 0.000 1.410 181 I HN 0.514 nan 8.210 nan 0.000 0.523 182 F N 2.316 122.277 119.950 0.018 0.000 2.631 182 F HA 0.663 5.190 4.527 0.000 0.000 0.328 182 F C 0.264 176.111 175.800 0.079 0.000 1.067 182 F CA -0.644 57.372 58.000 0.026 0.000 0.969 182 F CB 1.769 40.767 39.000 -0.002 0.000 1.332 182 F HN 0.479 nan 8.300 nan 0.000 0.490 183 T N -2.586 112.128 114.554 0.266 0.000 2.942 183 T HA 0.341 4.691 4.350 0.000 0.000 0.289 183 T C 0.391 175.170 174.700 0.132 0.000 1.044 183 T CA -0.681 61.526 62.100 0.178 0.000 1.023 183 T CB 1.863 70.797 68.868 0.109 0.000 1.123 183 T HN 0.668 nan 8.240 nan 0.000 0.512 184 Q N 0.530 120.385 119.800 0.092 0.000 1.985 184 Q HA -0.139 4.201 4.340 0.000 0.000 0.207 184 Q C 2.680 178.697 176.000 0.029 0.000 0.996 184 Q CA 1.895 57.728 55.803 0.049 0.000 0.851 184 Q CB -0.793 27.969 28.738 0.039 0.000 0.921 184 Q HN 0.915 nan 8.270 nan 0.000 0.418 185 A N 1.067 123.904 122.820 0.027 0.000 1.896 185 A HA -0.373 3.947 4.320 0.000 0.000 0.220 185 A C 2.031 179.615 177.584 0.001 0.000 1.206 185 A CA 2.190 54.233 52.037 0.010 0.000 0.647 185 A CB -1.005 18.002 19.000 0.012 0.000 0.828 185 A HN 0.482 nan 8.150 nan 0.000 0.455 186 Q N -0.830 118.985 119.800 0.025 0.000 2.062 186 Q HA -0.207 4.133 4.340 0.000 0.000 0.209 186 Q C 2.042 178.022 176.000 -0.033 0.000 0.996 186 Q CA 2.059 57.879 55.803 0.028 0.000 0.859 186 Q CB -0.259 28.549 28.738 0.117 0.000 0.920 186 Q HN 0.726 nan 8.270 nan 0.000 0.415 187 L N -0.308 120.894 121.223 -0.035 0.000 2.291 187 L HA -0.122 4.218 4.340 0.000 0.000 0.214 187 L C 2.323 179.144 176.870 -0.082 0.000 1.120 187 L CA 0.136 54.919 54.840 -0.095 0.000 0.799 187 L CB -0.187 41.814 42.059 -0.097 0.000 0.925 187 L HN 0.361 nan 8.230 nan 0.000 0.446 188 M N -0.653 118.915 119.600 -0.054 0.000 2.254 188 M HA -0.125 4.355 4.480 0.000 0.000 0.265 188 M C 1.989 178.239 176.300 -0.083 0.000 1.066 188 M CA 1.432 56.702 55.300 -0.051 0.000 1.123 188 M CB -0.755 31.827 32.600 -0.030 0.000 1.388 188 M HN 0.261 nan 8.290 nan 0.000 0.425 189 E N -0.162 119.977 120.200 -0.102 0.000 2.347 189 E HA -0.066 4.284 4.350 0.000 0.000 0.196 189 E C 1.947 178.429 176.600 -0.197 0.000 1.008 189 E CA 0.813 57.143 56.400 -0.117 0.000 0.852 189 E CB 0.196 29.840 29.700 -0.093 0.000 0.783 189 E HN 0.479 nan 8.360 nan 0.000 0.505 190 L N -1.280 119.737 121.223 -0.343 0.000 2.519 190 L HA 0.056 4.396 4.340 0.000 0.000 0.194 190 L C 0.422 176.899 176.870 -0.654 0.000 1.072 190 L CA 0.323 54.756 54.840 -0.678 0.000 0.845 190 L CB 0.528 41.864 42.059 -1.206 0.000 1.138 190 L HN 0.046 nan 8.230 nan 0.000 0.487 191 Y N -0.725 119.550 120.300 -0.042 0.000 2.578 191 Y HA 0.282 4.832 4.550 -0.000 0.000 0.317 191 Y C -1.806 174.072 175.900 -0.038 0.000 0.940 191 Y CA -2.644 55.450 58.100 -0.009 0.000 1.174 191 Y CB -0.600 37.884 38.460 0.039 0.000 1.198 191 Y HN 0.036 nan 8.280 nan 0.000 0.597 192 P HA -0.198 nan 4.420 nan 0.000 0.226 192 P C 1.211 178.470 177.300 -0.067 0.000 1.153 192 P CA 1.159 64.247 63.100 -0.020 0.000 0.777 192 P CB 0.373 32.051 31.700 -0.037 0.000 0.794 193 Q N -0.149 119.565 119.800 -0.142 0.000 2.376 193 Q HA -0.188 4.152 4.340 0.000 0.000 0.211 193 Q C 0.497 176.282 176.000 -0.358 0.000 0.986 193 Q CA 1.469 57.115 55.803 -0.262 0.000 0.886 193 Q CB -1.366 27.170 28.738 -0.336 0.000 0.927 193 Q HN 0.482 nan 8.270 nan 0.000 0.457 194 H N 0.508 119.567 119.070 -0.019 0.000 2.503 194 H HA 0.225 4.781 4.556 0.000 0.000 0.296 194 H C 1.029 176.294 175.328 -0.105 0.000 1.097 194 H CA 0.142 56.137 56.048 -0.089 0.000 1.055 194 H CB 0.306 30.013 29.762 -0.092 0.000 1.580 194 H HN 0.513 nan 8.280 nan 0.000 0.546 195 E N 1.514 121.708 120.200 -0.010 0.000 2.130 195 E HA -0.199 4.151 4.350 0.000 0.000 0.196 195 E C 2.095 178.672 176.600 -0.038 0.000 0.998 195 E CA 1.247 57.634 56.400 -0.022 0.000 0.806 195 E CB 0.293 29.976 29.700 -0.027 0.000 0.738 195 E HN 0.455 nan 8.360 nan 0.000 0.459 196 A N 0.621 123.407 122.820 -0.057 0.000 1.858 196 A HA -0.145 4.175 4.320 0.000 0.000 0.216 196 A C 2.441 179.962 177.584 -0.105 0.000 1.190 196 A CA 1.565 53.560 52.037 -0.070 0.000 0.617 196 A CB -0.993 17.966 19.000 -0.070 0.000 0.827 196 A HN 0.320 nan 8.150 nan 0.000 0.443 197 V N 0.003 119.806 119.914 -0.184 0.000 2.515 197 V HA -0.177 3.943 4.120 0.000 0.000 0.250 197 V C 2.172 178.176 176.094 -0.151 0.000 1.058 197 V CA 2.005 64.169 62.300 -0.228 0.000 1.064 197 V CB -0.483 31.083 31.823 -0.428 0.000 0.675 197 V HN 0.532 nan 8.190 nan 0.000 0.461 198 I N -0.029 120.483 120.570 -0.097 0.000 2.142 198 I HA -0.245 3.925 4.170 0.000 0.000 0.240 198 I C 2.700 178.795 176.117 -0.036 0.000 1.078 198 I CA 2.136 63.403 61.300 -0.055 0.000 1.343 198 I CB -0.497 37.488 38.000 -0.025 0.000 1.046 198 I HN 0.243 nan 8.210 nan 0.000 0.405 199 K N 0.157 120.537 120.400 -0.032 0.000 2.147 199 K HA -0.257 4.063 4.320 0.000 0.000 0.205 199 K C 2.129 178.719 176.600 -0.017 0.000 1.049 199 K CA 1.344 57.622 56.287 -0.015 0.000 0.936 199 K CB -0.164 32.328 32.500 -0.012 0.000 0.722 199 K HN 0.418 nan 8.250 nan 0.000 0.446 200 Q N -0.197 119.574 119.800 -0.048 0.000 2.062 200 Q HA -0.063 4.277 4.340 0.000 0.000 0.196 200 Q C 1.706 177.664 176.000 -0.071 0.000 0.967 200 Q CA 1.041 56.807 55.803 -0.061 0.000 0.832 200 Q CB 0.339 29.016 28.738 -0.102 0.000 0.899 200 Q HN 0.159 nan 8.270 nan 0.000 0.442 201 M N -0.712 118.826 119.600 -0.103 0.000 2.449 201 M HA 0.332 4.812 4.480 0.000 0.000 0.262 201 M C 0.421 176.724 176.300 0.005 0.000 1.152 201 M CA 0.139 55.375 55.300 -0.107 0.000 1.104 201 M CB 0.362 32.824 32.600 -0.229 0.000 1.416 201 M HN 0.084 nan 8.290 nan 0.000 0.519 202 A N 0.290 123.114 122.820 0.008 0.000 2.340 202 A HA 0.452 4.772 4.320 0.000 0.000 0.268 202 A C -0.840 176.764 177.584 0.033 0.000 1.100 202 A CA -0.324 51.737 52.037 0.039 0.000 0.803 202 A CB 0.123 19.156 19.000 0.055 0.000 1.043 202 A HN 0.252 nan 8.150 nan 0.000 0.488 203 Y N 0.109 120.427 120.300 0.031 0.000 2.457 203 Y HA 0.403 4.953 4.550 0.000 0.000 0.341 203 Y C 1.318 177.202 175.900 -0.026 0.000 1.240 203 Y CA 0.996 59.047 58.100 -0.082 0.000 1.437 203 Y CB 0.353 38.736 38.460 -0.127 0.000 1.328 203 Y HN 0.913 nan 8.280 nan 0.000 0.588 204 E N 0.000 120.306 120.200 0.176 0.000 2.725 204 E HA 0.000 4.350 4.350 0.000 0.000 0.291 204 E CA 0.000 56.452 56.400 0.086 0.000 0.976 204 E CB 0.000 29.738 29.700 0.063 0.000 0.812 204 E HN 0.000 nan 8.360 nan 0.000 0.440