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 3ktm_1_D DATA FIRST_RESID 28 DATA SEQUENCE LLAEPQIAMF cGRLNMHMNV QNGKWDSDPS GTKTcIDTKE GILQYcQEVY DATA SEQUENCE PELQITNVVE ANQPVTIQNW cKRGRKQcKT HPHFVIPYRc LVGEFVSDAL DATA SEQUENCE LVPDKcKFLH QERMDVcETH LHWHTVAKET cSEKSTNLHD YGMLLPcGID DATA SEQUENCE KFRGVEFVcc PLAIEGRKLA AAL 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 28 L HA 0.000 nan 4.340 nan 0.000 0.249 28 L C 0.000 176.836 176.870 -0.057 0.000 1.165 28 L CA 0.000 54.809 54.840 -0.051 0.000 0.813 28 L CB 0.000 42.019 42.059 -0.066 0.000 0.961 29 L N 2.400 123.588 121.223 -0.058 0.000 2.818 29 L HA 0.683 5.022 4.340 -0.002 0.000 0.243 29 L C 0.492 177.316 176.870 -0.078 0.000 1.185 29 L CA 0.103 54.906 54.840 -0.060 0.000 0.988 29 L CB 0.612 42.640 42.059 -0.051 0.000 1.292 29 L HN 0.663 nan 8.230 nan 0.000 0.519 30 A N 0.055 122.819 122.820 -0.094 0.000 2.590 30 A HA 0.362 4.681 4.320 -0.002 0.000 0.294 30 A C -1.171 176.331 177.584 -0.138 0.000 1.046 30 A CA -0.592 51.372 52.037 -0.122 0.000 0.684 30 A CB 1.112 20.018 19.000 -0.156 0.000 1.279 30 A HN 0.112 nan 8.150 nan 0.000 0.415 31 E N 2.576 122.689 120.200 -0.145 0.000 2.316 31 E HA 0.407 4.755 4.350 -0.002 0.000 0.275 31 E C -2.142 174.333 176.600 -0.210 0.000 1.029 31 E CA -1.819 54.486 56.400 -0.157 0.000 0.871 31 E CB 0.763 30.392 29.700 -0.118 0.000 1.022 31 E HN 0.403 nan 8.360 nan 0.000 0.418 32 P HA -0.038 nan 4.420 nan 0.000 0.271 32 P C -1.230 175.915 177.300 -0.258 0.000 1.216 32 P CA 0.348 63.117 63.100 -0.552 0.000 0.771 32 P CB 0.650 31.651 31.700 -1.165 0.000 0.864 33 Q N 2.140 121.946 119.800 0.010 0.000 2.578 33 Q HA 0.615 4.954 4.340 -0.002 0.000 0.284 33 Q C -1.500 174.787 176.000 0.479 0.000 0.960 33 Q CA -1.084 54.853 55.803 0.223 0.000 0.809 33 Q CB 1.282 30.129 28.738 0.182 0.000 1.462 33 Q HN 0.350 nan 8.270 nan 0.000 0.392 34 I N -1.568 119.322 120.570 0.535 0.000 2.646 34 I HA 0.969 5.138 4.170 -0.002 0.000 0.299 34 I C -1.311 175.138 176.117 0.554 0.000 1.036 34 I CA -0.707 60.958 61.300 0.608 0.000 1.074 34 I CB 2.290 40.631 38.000 0.568 0.000 1.258 34 I HN 0.831 nan 8.210 nan 0.000 0.430 35 A N 6.504 129.603 122.820 0.464 0.000 2.414 35 A HA 0.951 5.269 4.320 -0.002 0.000 0.306 35 A C -0.792 177.038 177.584 0.409 0.000 1.054 35 A CA -0.720 51.498 52.037 0.302 0.000 0.724 35 A CB 1.390 20.331 19.000 -0.097 0.000 1.267 35 A HN 0.814 nan 8.150 nan 0.000 0.418 36 M N 1.270 121.113 119.600 0.405 0.000 2.572 36 M HA 0.614 5.093 4.480 -0.002 0.000 0.299 36 M C -1.564 174.851 176.300 0.192 0.000 1.205 36 M CA -0.292 55.218 55.300 0.351 0.000 0.876 36 M CB 2.510 35.208 32.600 0.163 0.000 1.728 36 M HN 0.663 nan 8.290 nan 0.000 0.458 37 F N 1.722 121.561 119.950 -0.186 0.000 3.034 37 F HA 0.442 4.967 4.527 -0.003 0.000 0.371 37 F C -0.770 174.828 175.800 -0.337 0.000 1.233 37 F CA -0.946 56.731 58.000 -0.539 0.000 1.134 37 F CB 0.742 38.929 39.000 -1.356 0.000 1.495 37 F HN 0.625 nan 8.300 nan 0.000 0.563 38 c N 3.964 122.185 118.600 -0.631 0.000 2.437 38 c HA 0.399 4.968 4.570 -0.002 0.000 0.399 38 c C 1.550 175.321 174.090 -0.532 0.000 1.478 38 c CA 1.773 57.821 56.329 -0.468 0.000 1.538 38 c CB -0.550 41.728 42.510 -0.388 0.000 2.506 38 c HN 1.259 nan 8.230 nan 0.000 0.603 39 G N 3.254 111.905 108.800 -0.250 0.000 2.253 39 G HA2 -0.128 3.830 3.960 -0.002 0.000 0.209 39 G HA3 -0.128 3.830 3.960 -0.002 0.000 0.209 39 G C 0.041 174.937 174.900 -0.007 0.000 0.997 39 G CA -0.197 44.818 45.100 -0.142 0.000 0.640 39 G HN 0.611 nan 8.290 nan 0.000 0.496 40 R N -0.362 120.163 120.500 0.042 0.000 2.919 40 R HA 0.733 5.072 4.340 -0.002 0.000 0.260 40 R C 0.168 176.601 176.300 0.223 0.000 1.067 40 R CA -0.939 55.285 56.100 0.207 0.000 1.003 40 R CB 0.504 31.035 30.300 0.386 0.000 1.192 40 R HN 0.214 nan 8.270 nan 0.000 0.488 41 L N 2.104 123.488 121.223 0.269 0.000 2.397 41 L HA 0.194 4.533 4.340 -0.002 0.000 0.271 41 L C 0.486 177.528 176.870 0.287 0.000 1.148 41 L CA -0.585 54.381 54.840 0.209 0.000 0.825 41 L CB 0.298 42.458 42.059 0.167 0.000 1.117 41 L HN 0.308 nan 8.230 nan 0.000 0.456 42 N N 2.938 121.745 118.700 0.179 0.000 2.395 42 N HA 0.124 4.863 4.740 -0.002 0.000 0.246 42 N C -0.320 175.352 175.510 0.270 0.000 1.246 42 N CA 0.351 53.531 53.050 0.217 0.000 0.879 42 N CB 0.595 39.059 38.487 -0.038 0.000 1.098 42 N HN 0.404 nan 8.380 nan 0.000 0.444 43 M N 1.598 121.336 119.600 0.231 0.000 2.578 43 M HA 0.289 4.767 4.480 -0.002 0.000 0.321 43 M C 0.031 176.624 176.300 0.487 0.000 1.182 43 M CA -0.497 54.891 55.300 0.148 0.000 0.965 43 M CB 1.772 34.157 32.600 -0.358 0.000 1.694 43 M HN 0.636 nan 8.290 nan 0.000 0.461 44 H N 0.837 120.149 119.070 0.403 0.000 2.996 44 H HA 0.440 4.994 4.556 -0.003 0.000 0.368 44 H C -1.687 173.749 175.328 0.180 0.000 1.185 44 H CA -1.038 55.238 56.048 0.380 0.000 1.160 44 H CB 1.204 31.045 29.762 0.133 0.000 1.820 44 H HN 0.636 nan 8.280 nan 0.000 0.547 45 M N 3.060 122.601 119.600 -0.098 0.000 2.246 45 M HA 0.116 4.595 4.480 -0.002 0.000 0.350 45 M C -0.062 176.137 176.300 -0.169 0.000 1.406 45 M CA 0.089 55.069 55.300 -0.532 0.000 1.089 45 M CB -0.051 32.195 32.600 -0.590 0.000 1.782 45 M HN 0.646 nan 8.290 nan 0.000 0.457 46 N N 4.793 123.326 118.700 -0.279 0.000 2.405 46 N HA 0.059 4.798 4.740 -0.002 0.000 0.260 46 N C 0.650 176.114 175.510 -0.077 0.000 1.152 46 N CA -0.005 52.978 53.050 -0.112 0.000 0.948 46 N CB 0.769 39.170 38.487 -0.142 0.000 1.111 46 N HN 0.745 nan 8.380 nan 0.000 0.485 47 V N 1.761 121.692 119.914 0.028 0.000 3.444 47 V HA -0.073 4.046 4.120 -0.002 0.000 0.271 47 V C 1.504 177.576 176.094 -0.036 0.000 1.188 47 V CA 0.963 63.247 62.300 -0.026 0.000 1.168 47 V CB -0.474 31.343 31.823 -0.011 0.000 0.810 47 V HN 0.582 nan 8.190 nan 0.000 0.500 48 Q N 2.144 121.928 119.800 -0.028 0.000 2.159 48 Q HA 0.013 4.352 4.340 -0.002 0.000 0.194 48 Q C 2.099 178.071 176.000 -0.046 0.000 0.968 48 Q CA 1.585 57.370 55.803 -0.030 0.000 0.837 48 Q CB -0.204 28.524 28.738 -0.016 0.000 0.920 48 Q HN 0.852 nan 8.270 nan 0.000 0.485 49 N N -0.729 117.936 118.700 -0.058 0.000 2.387 49 N HA 0.074 4.813 4.740 -0.002 0.000 0.176 49 N C 1.033 176.491 175.510 -0.086 0.000 1.022 49 N CA 1.101 54.114 53.050 -0.063 0.000 0.883 49 N CB 0.300 38.754 38.487 -0.055 0.000 1.019 49 N HN 0.281 nan 8.380 nan 0.000 0.435 50 G N -1.221 107.501 108.800 -0.130 0.000 2.159 50 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.170 50 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.170 50 G C -0.499 174.256 174.900 -0.242 0.000 1.007 50 G CA -0.192 44.802 45.100 -0.177 0.000 0.672 50 G HN 0.274 nan 8.290 nan 0.000 0.507 51 K N -0.615 119.647 120.400 -0.231 0.000 2.185 51 K HA 0.590 4.909 4.320 -0.002 0.000 0.240 51 K C -0.461 175.944 176.600 -0.326 0.000 0.983 51 K CA -0.990 55.168 56.287 -0.215 0.000 0.873 51 K CB 1.029 33.479 32.500 -0.084 0.000 1.118 51 K HN 0.149 nan 8.250 nan 0.000 0.441 52 W N 1.453 122.668 121.300 -0.141 0.000 2.316 52 W HA 0.188 4.850 4.660 0.003 0.000 0.311 52 W C 0.163 176.519 176.519 -0.272 0.000 1.217 52 W CA -0.090 57.123 57.345 -0.219 0.000 1.199 52 W CB 0.752 30.074 29.460 -0.231 0.000 1.202 52 W HN 0.303 nan 8.180 nan 0.000 0.528 53 D N 0.970 121.252 120.400 -0.197 0.000 2.414 53 D HA 0.352 4.991 4.640 -0.002 0.000 0.241 53 D C -0.651 175.574 176.300 -0.126 0.000 1.008 53 D CA -0.677 53.191 54.000 -0.220 0.000 1.001 53 D CB 2.018 42.620 40.800 -0.330 0.000 1.277 53 D HN 0.139 nan 8.370 nan 0.000 0.538 54 S N -0.487 115.224 115.700 0.018 0.000 2.690 54 S HA 0.161 4.630 4.470 -0.002 0.000 0.291 54 S C -0.609 174.143 174.600 0.253 0.000 1.138 54 S CA -0.635 57.632 58.200 0.111 0.000 1.013 54 S CB 1.120 64.358 63.200 0.064 0.000 1.053 54 S HN 0.380 nan 8.310 nan 0.000 0.539 55 D N 2.225 122.780 120.400 0.258 0.000 2.662 55 D HA 0.054 4.692 4.640 -0.002 0.000 0.237 55 D C -1.558 174.829 176.300 0.145 0.000 1.154 55 D CA -0.944 53.201 54.000 0.241 0.000 0.861 55 D CB 0.827 41.760 40.800 0.222 0.000 1.146 55 D HN 0.177 nan 8.370 nan 0.000 0.518 56 P HA -0.184 nan 4.420 nan 0.000 0.217 56 P C 0.998 178.320 177.300 0.035 0.000 1.151 56 P CA 1.621 64.742 63.100 0.035 0.000 0.849 56 P CB 0.080 31.747 31.700 -0.055 0.000 0.787 57 S N -2.606 113.119 115.700 0.043 0.000 2.575 57 S HA 0.269 4.738 4.470 -0.002 0.000 0.215 57 S C 1.599 176.230 174.600 0.051 0.000 0.966 57 S CA 0.331 58.554 58.200 0.040 0.000 0.911 57 S CB -1.062 62.161 63.200 0.038 0.000 0.780 57 S HN 0.280 nan 8.310 nan 0.000 0.514 58 G N 1.512 110.353 108.800 0.069 0.000 2.225 58 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.267 58 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.267 58 G C 0.615 175.552 174.900 0.062 0.000 1.024 58 G CA 1.077 46.219 45.100 0.070 0.000 0.784 58 G HN 1.171 nan 8.290 nan 0.000 0.507 59 T N -4.071 110.520 114.554 0.062 0.000 2.966 59 T HA 0.364 4.713 4.350 -0.002 0.000 0.254 59 T C 0.743 175.462 174.700 0.033 0.000 0.961 59 T CA 0.352 62.479 62.100 0.045 0.000 0.915 59 T CB 0.591 69.481 68.868 0.036 0.000 1.186 59 T HN 0.343 nan 8.240 nan 0.000 0.505 60 K N 3.597 124.020 120.400 0.039 0.000 2.276 60 K HA 0.468 4.787 4.320 -0.002 0.000 0.285 60 K C 0.361 176.911 176.600 -0.083 0.000 1.062 60 K CA -0.300 55.969 56.287 -0.031 0.000 0.918 60 K CB 1.229 33.709 32.500 -0.033 0.000 1.055 60 K HN 0.487 nan 8.250 nan 0.000 0.477 61 T N -1.291 113.208 114.554 -0.092 0.000 2.884 61 T HA 0.234 4.583 4.350 -0.002 0.000 0.277 61 T C 0.833 175.451 174.700 -0.136 0.000 0.976 61 T CA -1.125 60.928 62.100 -0.078 0.000 0.956 61 T CB 0.526 69.362 68.868 -0.053 0.000 1.113 61 T HN 0.786 nan 8.240 nan 0.000 0.554 62 c N 0.801 119.343 118.600 -0.097 0.000 2.550 62 c HA 0.408 4.977 4.570 -0.002 0.000 0.406 62 c C 0.453 174.470 174.090 -0.122 0.000 1.366 62 c CA -1.080 55.187 56.329 -0.103 0.000 1.712 62 c CB -2.025 40.422 42.510 -0.104 0.000 2.613 62 c HN 0.702 nan 8.230 nan 0.000 0.608 63 I N 3.201 123.694 120.570 -0.127 0.000 2.460 63 I HA 0.317 4.486 4.170 -0.002 0.000 0.298 63 I C 0.316 176.379 176.117 -0.091 0.000 0.989 63 I CA -0.142 61.087 61.300 -0.119 0.000 1.173 63 I CB 1.570 39.484 38.000 -0.144 0.000 1.338 63 I HN 0.638 nan 8.210 nan 0.000 0.456 64 D N 1.376 121.734 120.400 -0.069 0.000 2.346 64 D HA 0.002 4.641 4.640 -0.002 0.000 0.206 64 D C 0.478 176.756 176.300 -0.038 0.000 1.001 64 D CA 0.738 54.709 54.000 -0.047 0.000 0.871 64 D CB 0.419 41.197 40.800 -0.037 0.000 0.943 64 D HN 0.672 nan 8.370 nan 0.000 0.518 65 T N -2.786 111.738 114.554 -0.050 0.000 2.924 65 T HA 0.423 4.772 4.350 -0.002 0.000 0.291 65 T C 0.784 175.448 174.700 -0.061 0.000 1.045 65 T CA -0.841 61.236 62.100 -0.037 0.000 1.015 65 T CB 2.398 71.252 68.868 -0.023 0.000 1.103 65 T HN -0.424 nan 8.240 nan 0.000 0.496 66 K N 0.638 121.019 120.400 -0.032 0.000 2.057 66 K HA -0.046 4.273 4.320 -0.002 0.000 0.207 66 K C 2.118 178.702 176.600 -0.026 0.000 1.049 66 K CA 1.583 57.850 56.287 -0.032 0.000 0.931 66 K CB -0.324 32.191 32.500 0.024 0.000 0.714 66 K HN 0.858 nan 8.250 nan 0.000 0.440 67 E N -0.612 119.579 120.200 -0.014 0.000 2.110 67 E HA -0.139 4.210 4.350 -0.002 0.000 0.193 67 E C 1.923 178.522 176.600 -0.001 0.000 0.988 67 E CA 1.301 57.699 56.400 -0.003 0.000 0.804 67 E CB -0.187 29.511 29.700 -0.003 0.000 0.745 67 E HN 0.389 nan 8.360 nan 0.000 0.458 68 G N 1.317 110.108 108.800 -0.015 0.000 2.402 68 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.216 68 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.216 68 G C 1.604 176.510 174.900 0.010 0.000 1.162 68 G CA 0.729 45.826 45.100 -0.006 0.000 0.777 68 G HN 0.231 nan 8.290 nan 0.000 0.539 69 I N 0.251 120.790 120.570 -0.052 0.000 2.208 69 I HA -0.153 4.016 4.170 -0.002 0.000 0.245 69 I C 2.601 178.746 176.117 0.047 0.000 1.097 69 I CA 0.763 62.025 61.300 -0.064 0.000 1.363 69 I CB -0.257 37.549 38.000 -0.324 0.000 1.051 69 I HN 0.193 nan 8.210 nan 0.000 0.413 70 L N 0.757 121.998 121.223 0.031 0.000 2.046 70 L HA -0.244 4.095 4.340 -0.002 0.000 0.208 70 L C 2.449 179.362 176.870 0.072 0.000 1.077 70 L CA 1.855 56.733 54.840 0.063 0.000 0.747 70 L CB -0.744 41.344 42.059 0.048 0.000 0.896 70 L HN 0.217 nan 8.230 nan 0.000 0.432 71 Q N -1.867 117.973 119.800 0.066 0.000 2.084 71 Q HA -0.260 4.078 4.340 -0.002 0.000 0.202 71 Q C 2.182 178.232 176.000 0.083 0.000 0.978 71 Q CA 2.100 57.941 55.803 0.064 0.000 0.844 71 Q CB -0.422 28.352 28.738 0.059 0.000 0.898 71 Q HN 0.620 nan 8.270 nan 0.000 0.426 72 Y N 0.267 120.566 120.300 -0.001 0.000 2.181 72 Y HA -0.307 4.246 4.550 0.004 0.000 0.288 72 Y C 2.285 178.197 175.900 0.019 0.000 1.146 72 Y CA 0.939 59.036 58.100 -0.005 0.000 1.164 72 Y CB -0.598 37.859 38.460 -0.004 0.000 0.982 72 Y HN 0.169 nan 8.280 nan 0.000 0.515 73 c N 0.407 119.036 118.600 0.047 0.000 2.398 73 c HA -0.269 4.300 4.570 -0.002 0.000 0.276 73 c C 2.664 176.802 174.090 0.080 0.000 1.222 73 c CA 1.799 58.195 56.329 0.112 0.000 1.746 73 c CB -1.145 41.478 42.510 0.188 0.000 2.039 73 c HN 0.638 nan 8.230 nan 0.000 0.470 74 Q N -0.092 119.730 119.800 0.036 0.000 2.167 74 Q HA -0.198 4.140 4.340 -0.002 0.000 0.202 74 Q C 1.972 177.935 176.000 -0.061 0.000 0.970 74 Q CA 1.322 57.138 55.803 0.022 0.000 0.855 74 Q CB -0.160 28.592 28.738 0.024 0.000 0.911 74 Q HN 0.695 nan 8.270 nan 0.000 0.438 75 E N 0.254 120.368 120.200 -0.144 0.000 2.031 75 E HA -0.155 4.194 4.350 -0.002 0.000 0.193 75 E C 1.967 178.367 176.600 -0.333 0.000 0.994 75 E CA 1.237 57.515 56.400 -0.203 0.000 0.800 75 E CB 0.136 29.707 29.700 -0.216 0.000 0.752 75 E HN 0.073 nan 8.360 nan 0.000 0.447 76 V N -0.012 119.552 119.914 -0.583 0.000 2.626 76 V HA -0.197 3.922 4.120 -0.002 0.000 0.252 76 V C 0.357 175.958 176.094 -0.821 0.000 1.067 76 V CA 1.369 63.160 62.300 -0.848 0.000 1.081 76 V CB -0.362 30.707 31.823 -1.256 0.000 0.686 76 V HN 0.296 nan 8.190 nan 0.000 0.468 77 Y N 0.025 120.215 120.300 -0.184 0.000 2.525 77 Y HA 0.332 4.876 4.550 -0.010 0.000 0.365 77 Y C -1.272 174.582 175.900 -0.077 0.000 0.929 77 Y CA -2.680 55.358 58.100 -0.103 0.000 1.196 77 Y CB 0.141 38.560 38.460 -0.069 0.000 1.232 77 Y HN 0.173 nan 8.280 nan 0.000 0.613 78 P HA -0.229 nan 4.420 nan 0.000 0.217 78 P C 0.331 177.644 177.300 0.021 0.000 1.148 78 P CA 1.708 64.806 63.100 -0.004 0.000 0.828 78 P CB 0.451 32.129 31.700 -0.036 0.000 0.783 79 E N -0.726 119.496 120.200 0.038 0.000 2.481 79 E HA 0.083 4.432 4.350 -0.002 0.000 0.195 79 E C 0.945 177.565 176.600 0.033 0.000 1.047 79 E CA 0.312 56.731 56.400 0.031 0.000 0.867 79 E CB -0.635 29.084 29.700 0.031 0.000 0.858 79 E HN 0.324 nan 8.360 nan 0.000 0.513 80 L N 0.615 121.869 121.223 0.052 0.000 2.322 80 L HA 0.368 4.707 4.340 -0.002 0.000 0.269 80 L C 0.140 177.025 176.870 0.025 0.000 1.012 80 L CA -1.013 53.842 54.840 0.025 0.000 0.815 80 L CB 1.606 43.664 42.059 -0.001 0.000 1.295 80 L HN -0.054 nan 8.230 nan 0.000 0.438 81 Q N 2.145 121.952 119.800 0.012 0.000 2.673 81 Q HA 0.297 4.636 4.340 -0.002 0.000 0.224 81 Q C -1.046 174.967 176.000 0.022 0.000 1.226 81 Q CA -0.824 54.990 55.803 0.018 0.000 1.019 81 Q CB 0.462 29.209 28.738 0.015 0.000 1.312 81 Q HN 0.402 nan 8.270 nan 0.000 0.566 82 I N 2.995 123.584 120.570 0.032 0.000 2.517 82 I HA -0.029 4.140 4.170 -0.002 0.000 0.285 82 I C 1.416 177.565 176.117 0.054 0.000 1.106 82 I CA 0.665 61.990 61.300 0.041 0.000 1.402 82 I CB 1.435 39.471 38.000 0.060 0.000 1.399 82 I HN 0.570 nan 8.210 nan 0.000 0.535 83 T N 1.611 116.206 114.554 0.069 0.000 3.010 83 T HA 0.328 4.677 4.350 -0.002 0.000 0.257 83 T C 0.648 175.401 174.700 0.089 0.000 1.020 83 T CA -0.206 61.939 62.100 0.074 0.000 0.938 83 T CB 0.039 68.956 68.868 0.082 0.000 1.049 83 T HN 0.492 nan 8.240 nan 0.000 0.522 84 N N 0.080 118.849 118.700 0.116 0.000 3.355 84 N HA 0.405 5.144 4.740 -0.002 0.000 0.238 84 N C -2.053 173.563 175.510 0.178 0.000 1.466 84 N CA -0.076 53.056 53.050 0.136 0.000 0.882 84 N CB 1.863 40.453 38.487 0.172 0.000 1.406 84 N HN 0.289 nan 8.380 nan 0.000 0.500 85 V N -1.781 118.260 119.914 0.213 0.000 3.078 85 V HA 0.950 5.069 4.120 -0.002 0.000 0.311 85 V C -1.063 175.256 176.094 0.376 0.000 1.138 85 V CA -0.655 61.806 62.300 0.268 0.000 1.007 85 V CB 1.607 33.572 31.823 0.237 0.000 1.045 85 V HN 0.459 nan 8.190 nan 0.000 0.432 86 V N 2.228 122.359 119.914 0.361 0.000 2.924 86 V HA 0.525 4.644 4.120 -0.002 0.000 0.300 86 V C -0.709 175.413 176.094 0.047 0.000 1.227 86 V CA -0.331 62.153 62.300 0.306 0.000 0.954 86 V CB 2.185 34.177 31.823 0.282 0.000 1.055 86 V HN 1.292 nan 8.190 nan 0.000 0.429 87 E N 5.139 125.182 120.200 -0.263 0.000 2.383 87 E HA 0.503 4.851 4.350 -0.002 0.000 0.264 87 E C 0.266 176.542 176.600 -0.541 0.000 1.050 87 E CA -0.041 55.985 56.400 -0.623 0.000 0.896 87 E CB 1.393 30.589 29.700 -0.841 0.000 0.982 87 E HN 1.045 nan 8.360 nan 0.000 0.424 88 A N 2.538 125.150 122.820 -0.347 0.000 2.406 88 A HA 0.034 4.353 4.320 -0.002 0.000 0.243 88 A C 0.663 178.128 177.584 -0.198 0.000 1.082 88 A CA -0.413 51.499 52.037 -0.208 0.000 0.786 88 A CB 0.038 18.972 19.000 -0.111 0.000 1.029 88 A HN 0.637 nan 8.150 nan 0.000 0.495 89 N N -0.046 118.571 118.700 -0.138 0.000 2.457 89 N HA -0.001 4.738 4.740 -0.002 0.000 0.180 89 N C 0.138 175.609 175.510 -0.065 0.000 1.050 89 N CA 0.842 53.836 53.050 -0.094 0.000 0.906 89 N CB 0.086 38.385 38.487 -0.314 0.000 0.968 89 N HN 0.759 nan 8.380 nan 0.000 0.445 90 Q N -0.151 119.595 119.800 -0.090 0.000 2.379 90 Q HA 0.479 4.818 4.340 -0.002 0.000 0.278 90 Q C -3.205 172.689 176.000 -0.176 0.000 1.068 90 Q CA -1.955 53.793 55.803 -0.093 0.000 0.816 90 Q CB 1.873 30.580 28.738 -0.051 0.000 1.387 90 Q HN -0.104 nan 8.270 nan 0.000 0.413 91 P HA 0.342 nan 4.420 nan 0.000 0.274 91 P C -0.762 176.151 177.300 -0.644 0.000 1.246 91 P CA -0.431 62.294 63.100 -0.624 0.000 0.795 91 P CB 1.376 32.421 31.700 -1.092 0.000 1.006 92 V N 0.392 119.996 119.914 -0.516 0.000 3.040 92 V HA 0.488 4.607 4.120 -0.002 0.000 0.312 92 V C -0.703 175.406 176.094 0.026 0.000 1.115 92 V CA -0.575 61.645 62.300 -0.132 0.000 0.998 92 V CB 2.388 34.231 31.823 0.033 0.000 1.042 92 V HN 0.733 nan 8.190 nan 0.000 0.433 93 T N 5.088 119.811 114.554 0.281 0.000 2.767 93 T HA 0.702 5.051 4.350 -0.002 0.000 0.288 93 T C -0.408 174.346 174.700 0.089 0.000 0.963 93 T CA -0.214 62.067 62.100 0.301 0.000 1.019 93 T CB 0.618 69.643 68.868 0.262 0.000 0.923 93 T HN 0.511 nan 8.240 nan 0.000 0.468 94 I N 3.215 123.839 120.570 0.089 0.000 2.509 94 I HA 0.387 4.556 4.170 -0.002 0.000 0.293 94 I C 0.018 176.229 176.117 0.157 0.000 1.020 94 I CA -1.017 60.240 61.300 -0.071 0.000 1.088 94 I CB 2.121 39.849 38.000 -0.453 0.000 1.267 94 I HN 0.734 nan 8.210 nan 0.000 0.430 95 Q N 4.646 124.435 119.800 -0.019 0.000 2.359 95 Q HA 0.548 4.887 4.340 -0.002 0.000 0.275 95 Q C -0.687 175.286 176.000 -0.046 0.000 1.082 95 Q CA -0.837 54.996 55.803 0.050 0.000 0.849 95 Q CB 1.905 30.666 28.738 0.038 0.000 1.377 95 Q HN 0.575 nan 8.270 nan 0.000 0.452 96 N N -0.562 118.182 118.700 0.073 0.000 2.862 96 N HA -0.125 4.614 4.740 -0.002 0.000 0.246 96 N C -1.902 173.639 175.510 0.052 0.000 1.111 96 N CA 0.638 53.719 53.050 0.052 0.000 0.688 96 N CB -1.508 36.976 38.487 -0.006 0.000 1.018 96 N HN 0.631 nan 8.380 nan 0.000 0.556 97 W N 0.792 122.106 121.300 0.023 0.000 2.303 97 W HA 0.325 4.986 4.660 0.000 0.000 0.318 97 W C 1.045 177.612 176.519 0.081 0.000 1.362 97 W CA -0.336 57.046 57.345 0.060 0.000 1.234 97 W CB 0.517 30.029 29.460 0.087 0.000 1.248 97 W HN 0.083 nan 8.180 nan 0.000 0.546 98 c N 3.341 122.101 118.600 0.266 0.000 2.443 98 c HA 0.520 5.089 4.570 -0.002 0.000 0.369 98 c C 0.489 174.705 174.090 0.210 0.000 1.241 98 c CA -1.011 55.434 56.329 0.193 0.000 2.413 98 c CB 0.748 43.337 42.510 0.131 0.000 2.451 98 c HN 0.605 nan 8.230 nan 0.000 0.595 99 K N 0.955 121.449 120.400 0.156 0.000 2.259 99 K HA 0.413 4.732 4.320 -0.002 0.000 0.252 99 K C -0.197 176.461 176.600 0.096 0.000 0.936 99 K CA -0.531 55.835 56.287 0.132 0.000 0.810 99 K CB 0.872 33.442 32.500 0.117 0.000 1.143 99 K HN 0.709 nan 8.250 nan 0.000 0.427 100 R N 1.896 122.443 120.500 0.079 0.000 2.522 100 R HA 0.054 4.393 4.340 -0.002 0.000 0.284 100 R C 0.633 176.964 176.300 0.050 0.000 1.032 100 R CA 1.963 58.099 56.100 0.059 0.000 1.049 100 R CB 0.117 30.443 30.300 0.043 0.000 0.956 100 R HN 0.981 nan 8.270 nan 0.000 0.422 101 G N 3.542 112.370 108.800 0.046 0.000 2.812 101 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.219 101 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.219 101 G C 0.229 175.154 174.900 0.043 0.000 1.275 101 G CA 0.188 45.311 45.100 0.039 0.000 0.769 101 G HN 0.631 nan 8.290 nan 0.000 0.527 102 R N 1.644 122.175 120.500 0.052 0.000 2.623 102 R HA 0.406 4.745 4.340 -0.002 0.000 0.271 102 R C 1.739 178.071 176.300 0.055 0.000 1.043 102 R CA 0.372 56.504 56.100 0.054 0.000 1.083 102 R CB 0.368 30.708 30.300 0.067 0.000 0.974 102 R HN 0.327 nan 8.270 nan 0.000 0.436 103 K N 2.200 122.628 120.400 0.047 0.000 2.137 103 K HA -0.070 4.249 4.320 -0.002 0.000 0.202 103 K C 0.313 176.943 176.600 0.050 0.000 1.052 103 K CA 0.911 57.224 56.287 0.044 0.000 0.961 103 K CB 0.205 32.726 32.500 0.035 0.000 0.741 103 K HN 0.594 nan 8.250 nan 0.000 0.452 104 Q N 0.749 120.581 119.800 0.053 0.000 2.294 104 Q HA 0.124 4.463 4.340 -0.002 0.000 0.257 104 Q C -1.143 174.904 176.000 0.078 0.000 0.955 104 Q CA -0.383 55.454 55.803 0.058 0.000 0.936 104 Q CB 0.986 29.755 28.738 0.051 0.000 1.188 104 Q HN 0.159 nan 8.270 nan 0.000 0.420 105 c N 5.601 124.248 118.600 0.078 0.000 2.135 105 c HA 0.280 4.849 4.570 -0.002 0.000 0.345 105 c C 0.028 174.179 174.090 0.102 0.000 1.067 105 c CA -0.981 55.410 56.329 0.103 0.000 1.517 105 c CB -1.040 41.522 42.510 0.086 0.000 1.923 105 c HN 0.673 nan 8.230 nan 0.000 0.466 106 K N 1.546 122.019 120.400 0.121 0.000 2.447 106 K HA 0.086 4.405 4.320 -0.002 0.000 0.281 106 K C 0.525 177.205 176.600 0.133 0.000 1.031 106 K CA 0.427 56.782 56.287 0.113 0.000 1.019 106 K CB 0.295 32.868 32.500 0.122 0.000 0.918 106 K HN 0.531 nan 8.250 nan 0.000 0.476 107 T N 3.485 118.094 114.554 0.091 0.000 3.826 107 T HA -0.057 4.292 4.350 -0.002 0.000 0.239 107 T C 0.020 174.784 174.700 0.106 0.000 1.007 107 T CA 0.297 62.446 62.100 0.082 0.000 1.171 107 T CB -0.910 67.986 68.868 0.046 0.000 1.153 107 T HN 0.471 nan 8.240 nan 0.000 0.854 108 H N 2.923 121.978 119.070 -0.025 0.000 2.439 108 H HA 0.289 4.844 4.556 -0.002 0.000 0.239 108 H C -2.647 172.477 175.328 -0.340 0.000 1.432 108 H CA -2.740 53.219 56.048 -0.147 0.000 1.373 108 H CB 0.454 30.137 29.762 -0.133 0.000 1.463 108 H HN 0.223 nan 8.280 nan 0.000 0.530 109 P HA -0.147 nan 4.420 nan 0.000 0.264 109 P C -0.817 176.163 177.300 -0.533 0.000 1.156 109 P CA 1.076 64.063 63.100 -0.188 0.000 0.756 109 P CB 0.294 31.964 31.700 -0.051 0.000 0.764 110 H N 1.590 120.576 119.070 -0.140 0.000 2.806 110 H HA 0.328 4.883 4.556 -0.002 0.000 0.367 110 H C -0.967 174.369 175.328 0.013 0.000 1.136 110 H CA -0.543 55.306 56.048 -0.333 0.000 1.178 110 H CB 1.155 30.294 29.762 -1.038 0.000 1.718 110 H HN 0.343 nan 8.280 nan 0.000 0.540 111 F N 3.669 123.606 119.950 -0.022 0.000 2.361 111 F HA 0.367 4.893 4.527 -0.001 0.000 0.364 111 F C -0.080 175.724 175.800 0.006 0.000 1.120 111 F CA -0.703 57.299 58.000 0.004 0.000 1.102 111 F CB 0.379 39.386 39.000 0.010 0.000 1.183 111 F HN 0.250 nan 8.300 nan 0.000 0.476 112 V N 3.829 123.690 119.914 -0.088 0.000 3.040 112 V HA 0.570 4.689 4.120 -0.002 0.000 0.312 112 V C -0.548 175.436 176.094 -0.184 0.000 1.115 112 V CA -1.093 61.155 62.300 -0.086 0.000 0.998 112 V CB 2.193 34.042 31.823 0.044 0.000 1.042 112 V HN 0.552 nan 8.190 nan 0.000 0.433 113 I N 3.408 123.899 120.570 -0.131 0.000 2.291 113 I HA 0.438 4.607 4.170 -0.002 0.000 0.290 113 I C -2.201 173.849 176.117 -0.110 0.000 1.050 113 I CA -1.625 59.578 61.300 -0.162 0.000 1.245 113 I CB 1.436 39.328 38.000 -0.181 0.000 1.405 113 I HN 0.526 nan 8.210 nan 0.000 0.478 114 P HA 0.143 nan 4.420 nan 0.000 0.273 114 P C -1.337 175.966 177.300 0.005 0.000 1.250 114 P CA -0.111 63.057 63.100 0.113 0.000 0.793 114 P CB 0.432 32.303 31.700 0.284 0.000 1.011 115 Y N -0.126 120.264 120.300 0.151 0.000 2.352 115 Y HA 0.402 4.951 4.550 -0.003 0.000 0.339 115 Y C 0.949 176.931 175.900 0.136 0.000 0.992 115 Y CA -0.399 57.771 58.100 0.117 0.000 1.100 115 Y CB 1.508 40.050 38.460 0.137 0.000 1.192 115 Y HN 0.066 nan 8.280 nan 0.000 0.458 116 R N 2.004 122.628 120.500 0.207 0.000 2.308 116 R HA 0.393 4.732 4.340 -0.002 0.000 0.305 116 R C -1.118 175.274 176.300 0.153 0.000 1.053 116 R CA -0.471 55.711 56.100 0.136 0.000 0.957 116 R CB 0.522 30.858 30.300 0.060 0.000 1.022 116 R HN 0.614 nan 8.270 nan 0.000 0.461 117 c N 5.619 124.269 118.600 0.085 0.000 2.192 117 c HA 0.248 4.817 4.570 -0.002 0.000 0.337 117 c C 0.660 174.760 174.090 0.016 0.000 1.103 117 c CA -0.886 55.480 56.329 0.061 0.000 1.581 117 c CB -1.358 41.141 42.510 -0.019 0.000 2.070 117 c HN 0.646 nan 8.230 nan 0.000 0.485 118 L N 3.380 124.655 121.223 0.086 0.000 2.453 118 L HA 0.296 4.635 4.340 -0.002 0.000 0.272 118 L C 0.124 177.023 176.870 0.049 0.000 1.182 118 L CA 0.219 55.108 54.840 0.083 0.000 0.858 118 L CB 0.212 42.393 42.059 0.203 0.000 1.120 118 L HN 0.348 nan 8.230 nan 0.000 0.474 119 V N 2.635 122.553 119.914 0.006 0.000 2.513 119 V HA 0.688 4.807 4.120 -0.002 0.000 0.299 119 V C 0.815 176.916 176.094 0.012 0.000 1.035 119 V CA 0.128 62.424 62.300 -0.006 0.000 0.889 119 V CB 0.987 32.780 31.823 -0.051 0.000 0.988 119 V HN 1.085 nan 8.190 nan 0.000 0.440 120 G N 3.821 112.635 108.800 0.024 0.000 2.578 120 G HA2 -0.279 3.679 3.960 -0.002 0.000 0.275 120 G HA3 -0.279 3.679 3.960 -0.002 0.000 0.275 120 G C 0.070 175.007 174.900 0.062 0.000 1.271 120 G CA 0.516 45.635 45.100 0.031 0.000 0.941 120 G HN 0.983 nan 8.290 nan 0.000 0.564 121 E N -0.209 120.023 120.200 0.053 0.000 2.376 121 E HA 0.328 4.677 4.350 -0.002 0.000 0.266 121 E C 0.102 176.769 176.600 0.111 0.000 1.009 121 E CA -0.568 55.884 56.400 0.087 0.000 0.902 121 E CB 0.172 29.907 29.700 0.058 0.000 0.972 121 E HN 0.457 nan 8.360 nan 0.000 0.439 122 F N 4.772 124.744 119.950 0.036 0.000 2.572 122 F HA 0.161 4.687 4.527 -0.002 0.000 0.370 122 F C -0.796 175.023 175.800 0.032 0.000 1.103 122 F CA 0.067 58.096 58.000 0.049 0.000 1.286 122 F CB 0.561 39.613 39.000 0.086 0.000 1.105 122 F HN 0.122 nan 8.300 nan 0.000 0.583 123 V N 5.450 124.901 119.914 -0.772 0.000 2.686 123 V HA 0.263 4.382 4.120 -0.002 0.000 0.306 123 V C -0.594 174.996 176.094 -0.840 0.000 1.065 123 V CA -0.978 61.014 62.300 -0.513 0.000 0.894 123 V CB 1.859 33.521 31.823 -0.269 0.000 1.004 123 V HN 0.905 nan 8.190 nan 0.000 0.424 124 S N 2.460 117.909 115.700 -0.418 0.000 2.568 124 S HA 0.219 4.688 4.470 -0.002 0.000 0.282 124 S C -0.215 174.262 174.600 -0.205 0.000 1.338 124 S CA -0.693 57.364 58.200 -0.239 0.000 1.045 124 S CB 0.375 63.604 63.200 0.048 0.000 0.873 124 S HN 0.689 nan 8.310 nan 0.000 0.516 125 D N 1.491 121.804 120.400 -0.145 0.000 2.443 125 D HA 0.377 5.015 4.640 -0.002 0.000 0.239 125 D C 0.325 176.584 176.300 -0.069 0.000 1.136 125 D CA 0.378 54.310 54.000 -0.113 0.000 0.879 125 D CB 0.594 41.341 40.800 -0.088 0.000 1.195 125 D HN 0.813 nan 8.370 nan 0.000 0.443 126 A N 2.750 125.519 122.820 -0.085 0.000 2.363 126 A HA 0.518 4.837 4.320 -0.002 0.000 0.270 126 A C -0.155 177.398 177.584 -0.051 0.000 1.121 126 A CA -0.432 51.554 52.037 -0.086 0.000 0.800 126 A CB 0.198 19.141 19.000 -0.095 0.000 1.052 126 A HN 0.525 nan 8.150 nan 0.000 0.493 127 L N 2.503 123.702 121.223 -0.039 0.000 2.362 127 L HA 0.460 4.799 4.340 -0.002 0.000 0.271 127 L C -0.532 176.347 176.870 0.016 0.000 1.002 127 L CA -0.578 54.280 54.840 0.030 0.000 0.818 127 L CB 1.685 43.837 42.059 0.155 0.000 1.298 127 L HN 0.576 nan 8.230 nan 0.000 0.420 128 L N 2.960 124.219 121.223 0.059 0.000 2.331 128 L HA 0.307 4.646 4.340 -0.002 0.000 0.278 128 L C -0.397 176.541 176.870 0.114 0.000 1.106 128 L CA -0.459 54.418 54.840 0.062 0.000 0.824 128 L CB 1.369 43.476 42.059 0.080 0.000 1.142 128 L HN 0.311 nan 8.230 nan 0.000 0.443 129 V N 4.982 124.929 119.914 0.054 0.000 2.294 129 V HA 0.265 4.384 4.120 -0.002 0.000 0.272 129 V C -1.766 174.334 176.094 0.011 0.000 1.027 129 V CA -1.528 60.811 62.300 0.065 0.000 0.823 129 V CB 0.686 32.541 31.823 0.053 0.000 1.030 129 V HN 0.643 nan 8.190 nan 0.000 0.457 130 P HA 0.160 nan 4.420 nan 0.000 0.271 130 P C -0.321 176.953 177.300 -0.044 0.000 1.218 130 P CA -0.376 62.680 63.100 -0.073 0.000 0.780 130 P CB 0.673 32.260 31.700 -0.189 0.000 0.901 131 D N 3.244 123.625 120.400 -0.032 0.000 2.648 131 D HA -0.104 4.535 4.640 -0.002 0.000 0.229 131 D C 1.111 177.401 176.300 -0.016 0.000 1.119 131 D CA 0.824 54.813 54.000 -0.018 0.000 0.850 131 D CB 0.189 40.979 40.800 -0.016 0.000 1.169 131 D HN 0.332 nan 8.370 nan 0.000 0.489 132 K N -0.962 119.435 120.400 -0.004 0.000 3.587 132 K HA -0.172 4.146 4.320 -0.002 0.000 0.294 132 K C 0.016 176.620 176.600 0.008 0.000 1.279 132 K CA 0.568 56.856 56.287 0.002 0.000 1.004 132 K CB -2.192 30.307 32.500 -0.002 0.000 1.276 132 K HN 0.527 nan 8.250 nan 0.000 0.459 133 c N 1.401 120.005 118.600 0.007 0.000 2.403 133 c HA 0.482 5.051 4.570 -0.002 0.000 0.361 133 c C 0.810 174.927 174.090 0.045 0.000 1.274 133 c CA -0.598 55.745 56.329 0.023 0.000 2.433 133 c CB 0.789 43.306 42.510 0.011 0.000 2.323 133 c HN 0.179 nan 8.230 nan 0.000 0.614 134 K N 0.444 120.879 120.400 0.058 0.000 2.324 134 K HA 0.459 4.778 4.320 -0.002 0.000 0.253 134 K C -1.132 175.506 176.600 0.063 0.000 0.932 134 K CA -0.179 56.142 56.287 0.056 0.000 0.799 134 K CB 1.815 34.326 32.500 0.019 0.000 1.154 134 K HN 0.595 nan 8.250 nan 0.000 0.425 135 F N 4.483 124.394 119.950 -0.064 0.000 2.411 135 F HA 0.401 4.927 4.527 -0.002 0.000 0.355 135 F C -0.953 174.734 175.800 -0.188 0.000 1.117 135 F CA -0.421 57.515 58.000 -0.106 0.000 1.139 135 F CB 0.414 39.381 39.000 -0.055 0.000 1.120 135 F HN 0.298 nan 8.300 nan 0.000 0.493 136 L N 5.904 126.464 121.223 -1.106 0.000 2.303 136 L HA 0.607 4.946 4.340 -0.002 0.000 0.256 136 L C -0.967 175.139 176.870 -1.273 0.000 1.034 136 L CA -1.100 53.086 54.840 -1.090 0.000 0.832 136 L CB 2.493 43.877 42.059 -1.125 0.000 1.403 136 L HN 0.627 nan 8.230 nan 0.000 0.419 137 H N -0.204 118.415 119.070 -0.751 0.000 3.079 137 H HA 0.537 5.093 4.556 -0.001 0.000 0.356 137 H C -2.002 173.298 175.328 -0.047 0.000 1.221 137 H CA -0.944 54.891 56.048 -0.355 0.000 1.185 137 H CB 1.952 31.538 29.762 -0.293 0.000 1.882 137 H HN 0.606 nan 8.280 nan 0.000 0.543 138 Q N 1.447 121.321 119.800 0.122 0.000 2.359 138 Q HA 0.385 4.724 4.340 -0.002 0.000 0.274 138 Q C -1.069 174.960 176.000 0.048 0.000 1.074 138 Q CA -0.889 54.972 55.803 0.095 0.000 0.810 138 Q CB 3.258 32.128 28.738 0.221 0.000 1.342 138 Q HN 0.796 nan 8.270 nan 0.000 0.427 139 E N 1.646 121.891 120.200 0.075 0.000 2.429 139 E HA 0.530 4.878 4.350 -0.002 0.000 0.280 139 E C -1.289 175.387 176.600 0.126 0.000 1.068 139 E CA -0.999 55.421 56.400 0.033 0.000 0.837 139 E CB 1.673 31.369 29.700 -0.005 0.000 1.357 139 E HN 0.417 nan 8.360 nan 0.000 0.455 140 R N 0.884 121.474 120.500 0.151 0.000 2.548 140 R HA 0.370 4.709 4.340 -0.002 0.000 0.280 140 R C 0.797 177.167 176.300 0.117 0.000 1.061 140 R CA -0.509 55.678 56.100 0.145 0.000 0.915 140 R CB 1.413 31.824 30.300 0.186 0.000 1.210 140 R HN 0.714 nan 8.270 nan 0.000 0.442 141 M N 0.803 120.452 119.600 0.081 0.000 2.446 141 M HA -0.158 4.321 4.480 -0.002 0.000 0.263 141 M C 0.570 176.908 176.300 0.062 0.000 1.066 141 M CA 1.751 57.088 55.300 0.062 0.000 1.087 141 M CB -0.026 32.602 32.600 0.047 0.000 1.406 141 M HN 0.420 nan 8.290 nan 0.000 0.459 142 D N -0.312 120.130 120.400 0.071 0.000 2.424 142 D HA 0.126 4.765 4.640 -0.002 0.000 0.220 142 D C 0.073 176.411 176.300 0.064 0.000 1.150 142 D CA -0.069 53.965 54.000 0.057 0.000 0.831 142 D CB -0.352 40.473 40.800 0.043 0.000 0.981 142 D HN 0.194 nan 8.370 nan 0.000 0.500 143 V N -2.440 117.539 119.914 0.109 0.000 2.735 143 V HA 0.647 4.766 4.120 -0.002 0.000 0.310 143 V C -1.097 175.090 176.094 0.156 0.000 1.061 143 V CA -1.132 61.232 62.300 0.107 0.000 0.913 143 V CB 1.734 33.639 31.823 0.136 0.000 1.005 143 V HN 0.181 nan 8.190 nan 0.000 0.428 144 c N 5.385 124.034 118.600 0.081 0.000 2.407 144 c HA 0.795 5.364 4.570 -0.002 0.000 0.328 144 c C -0.363 173.755 174.090 0.047 0.000 1.137 144 c CA -0.029 56.359 56.329 0.100 0.000 1.390 144 c CB -0.038 42.488 42.510 0.027 0.000 1.989 144 c HN 1.079 nan 8.230 nan 0.000 0.432 145 E N 1.541 121.839 120.200 0.163 0.000 2.404 145 E HA 0.509 4.858 4.350 -0.002 0.000 0.264 145 E C -0.077 176.652 176.600 0.215 0.000 0.946 145 E CA -0.129 56.253 56.400 -0.029 0.000 0.806 145 E CB 2.101 31.420 29.700 -0.634 0.000 1.334 145 E HN 0.734 nan 8.360 nan 0.000 0.429 146 T N -2.236 112.398 114.554 0.132 0.000 2.874 146 T HA 0.100 4.448 4.350 -0.002 0.000 0.281 146 T C 1.252 176.237 174.700 0.475 0.000 0.994 146 T CA -0.366 61.919 62.100 0.310 0.000 1.015 146 T CB 0.888 69.882 68.868 0.210 0.000 1.028 146 T HN 0.542 nan 8.240 nan 0.000 0.523 147 H N 0.674 120.018 119.070 0.458 0.000 2.352 147 H HA -0.111 4.444 4.556 -0.001 0.000 0.299 147 H C 1.812 177.345 175.328 0.341 0.000 1.097 147 H CA 2.120 58.432 56.048 0.441 0.000 1.311 147 H CB -0.072 29.886 29.762 0.327 0.000 1.377 147 H HN 0.533 nan 8.280 nan 0.000 0.504 148 L N 0.861 122.271 121.223 0.310 0.000 2.046 148 L HA -0.149 4.190 4.340 -0.002 0.000 0.208 148 L C 2.651 179.528 176.870 0.012 0.000 1.077 148 L CA 2.422 57.362 54.840 0.166 0.000 0.747 148 L CB -1.128 41.032 42.059 0.168 0.000 0.896 148 L HN 0.343 nan 8.230 nan 0.000 0.432 149 H N -1.609 117.401 119.070 -0.102 0.000 2.290 149 H HA -0.247 4.308 4.556 -0.002 0.000 0.298 149 H C 1.882 176.998 175.328 -0.353 0.000 1.087 149 H CA 2.586 58.452 56.048 -0.304 0.000 1.291 149 H CB -0.650 28.814 29.762 -0.497 0.000 1.369 149 H HN 0.471 nan 8.280 nan 0.000 0.492 150 W N -0.050 121.232 121.300 -0.031 0.000 2.374 150 W HA -0.156 4.503 4.660 -0.002 0.000 0.288 150 W C 2.801 179.131 176.519 -0.316 0.000 1.218 150 W CA 1.252 58.523 57.345 -0.123 0.000 1.245 150 W CB -0.411 29.088 29.460 0.065 0.000 1.126 150 W HN 0.441 nan 8.180 nan 0.000 0.545 151 H N -0.336 118.541 119.070 -0.321 0.000 2.321 151 H HA -0.164 4.392 4.556 -0.001 0.000 0.300 151 H C 1.854 176.849 175.328 -0.555 0.000 1.087 151 H CA 1.845 57.449 56.048 -0.739 0.000 1.319 151 H CB 0.009 29.395 29.762 -0.627 0.000 1.379 151 H HN -0.061 nan 8.280 nan 0.000 0.501 152 T N 0.508 114.759 114.554 -0.506 0.000 2.746 152 T HA -0.120 4.229 4.350 -0.002 0.000 0.267 152 T C 2.233 176.650 174.700 -0.472 0.000 1.039 152 T CA 1.133 62.916 62.100 -0.527 0.000 1.142 152 T CB -0.378 68.234 68.868 -0.427 0.000 0.866 152 T HN 0.131 nan 8.240 nan 0.000 0.444 153 V N 1.768 121.393 119.914 -0.482 0.000 2.255 153 V HA -0.215 3.904 4.120 -0.002 0.000 0.247 153 V C 2.909 178.738 176.094 -0.441 0.000 1.051 153 V CA 1.874 63.943 62.300 -0.384 0.000 1.018 153 V CB -1.229 30.456 31.823 -0.228 0.000 0.641 153 V HN 0.548 nan 8.190 nan 0.000 0.445 154 A N -0.472 121.992 122.820 -0.593 0.000 1.902 154 A HA -0.279 4.040 4.320 -0.002 0.000 0.217 154 A C 2.331 179.508 177.584 -0.678 0.000 1.181 154 A CA 2.266 53.650 52.037 -1.088 0.000 0.623 154 A CB -0.504 17.882 19.000 -1.023 0.000 0.818 154 A HN 0.542 nan 8.150 nan 0.000 0.443 155 K N -0.202 119.910 120.400 -0.481 0.000 2.026 155 K HA -0.191 4.128 4.320 -0.002 0.000 0.208 155 K C 1.958 178.407 176.600 -0.252 0.000 1.048 155 K CA 1.711 57.804 56.287 -0.324 0.000 0.929 155 K CB -0.205 32.061 32.500 -0.391 0.000 0.713 155 K HN 0.621 nan 8.250 nan 0.000 0.439 156 E N -0.421 119.615 120.200 -0.274 0.000 2.058 156 E HA -0.180 4.169 4.350 -0.002 0.000 0.194 156 E C 1.985 178.500 176.600 -0.141 0.000 0.997 156 E CA 1.879 58.165 56.400 -0.190 0.000 0.801 156 E CB -0.120 29.465 29.700 -0.192 0.000 0.746 156 E HN 0.346 nan 8.360 nan 0.000 0.450 157 T N 0.413 114.862 114.554 -0.176 0.000 2.720 157 T HA -0.188 4.161 4.350 -0.002 0.000 0.268 157 T C 2.069 176.772 174.700 0.005 0.000 1.037 157 T CA 1.230 63.289 62.100 -0.068 0.000 1.144 157 T CB -0.346 68.503 68.868 -0.031 0.000 0.864 157 T HN 0.305 nan 8.240 nan 0.000 0.444 158 c N 1.125 119.721 118.600 -0.006 0.000 2.466 158 c HA 0.005 4.574 4.570 -0.002 0.000 0.278 158 c C 3.183 177.284 174.090 0.017 0.000 1.288 158 c CA 0.494 56.858 56.329 0.058 0.000 1.722 158 c CB -1.178 41.382 42.510 0.084 0.000 2.017 158 c HN 0.519 nan 8.230 nan 0.000 0.488 159 S N 0.764 116.451 115.700 -0.023 0.000 2.374 159 S HA -0.226 4.243 4.470 -0.002 0.000 0.227 159 S C 1.679 176.270 174.600 -0.016 0.000 1.037 159 S CA 1.537 59.722 58.200 -0.025 0.000 1.024 159 S CB -0.423 62.746 63.200 -0.052 0.000 0.861 159 S HN 0.679 nan 8.310 nan 0.000 0.456 160 E N 0.943 121.131 120.200 -0.021 0.000 2.070 160 E HA -0.159 4.190 4.350 -0.002 0.000 0.197 160 E C 1.618 178.219 176.600 0.002 0.000 1.004 160 E CA 1.062 57.455 56.400 -0.012 0.000 0.805 160 E CB -0.095 29.598 29.700 -0.013 0.000 0.744 160 E HN 0.450 nan 8.360 nan 0.000 0.451 161 K N 0.305 120.714 120.400 0.015 0.000 2.551 161 K HA 0.082 4.401 4.320 -0.002 0.000 0.192 161 K C 0.013 176.624 176.600 0.020 0.000 1.027 161 K CA 0.183 56.483 56.287 0.022 0.000 1.059 161 K CB 0.379 32.902 32.500 0.037 0.000 0.831 161 K HN -0.088 nan 8.250 nan 0.000 0.508 162 S N 0.890 116.599 115.700 0.015 0.000 3.797 162 S HA -0.133 4.336 4.470 -0.002 0.000 0.374 162 S C -0.011 174.603 174.600 0.023 0.000 0.970 162 S CA 0.978 59.186 58.200 0.014 0.000 1.177 162 S CB -1.729 61.478 63.200 0.012 0.000 0.891 162 S HN 0.708 nan 8.310 nan 0.000 0.491 163 T N -1.547 113.025 114.554 0.031 0.000 2.696 163 T HA 0.683 5.032 4.350 -0.002 0.000 0.291 163 T C -1.077 173.655 174.700 0.054 0.000 1.095 163 T CA -1.039 61.088 62.100 0.045 0.000 1.026 163 T CB 1.285 70.188 68.868 0.057 0.000 1.390 163 T HN 0.096 nan 8.240 nan 0.000 0.513 164 N N 0.560 119.304 118.700 0.074 0.000 2.361 164 N HA 0.485 5.224 4.740 -0.002 0.000 0.302 164 N C -1.320 174.274 175.510 0.140 0.000 1.074 164 N CA -0.631 52.476 53.050 0.094 0.000 0.850 164 N CB 1.948 40.495 38.487 0.099 0.000 1.228 164 N HN 0.626 nan 8.380 nan 0.000 0.491 165 L N 2.468 123.774 121.223 0.139 0.000 2.325 165 L HA 0.164 4.503 4.340 -0.002 0.000 0.284 165 L C 1.092 178.107 176.870 0.242 0.000 1.089 165 L CA 0.363 55.315 54.840 0.186 0.000 0.836 165 L CB 0.105 42.235 42.059 0.118 0.000 1.184 165 L HN 0.610 nan 8.230 nan 0.000 0.444 166 H N 2.473 121.648 119.070 0.174 0.000 2.486 166 H HA 0.302 4.856 4.556 -0.002 0.000 0.287 166 H C -0.398 175.038 175.328 0.179 0.000 1.010 166 H CA 0.798 56.939 56.048 0.154 0.000 1.324 166 H CB 0.564 30.403 29.762 0.128 0.000 1.446 166 H HN 0.746 nan 8.280 nan 0.000 0.537 167 D N -1.668 118.852 120.400 0.200 0.000 2.683 167 D HA 0.181 4.820 4.640 -0.002 0.000 0.246 167 D C -1.691 174.828 176.300 0.365 0.000 1.238 167 D CA -0.459 53.629 54.000 0.146 0.000 0.759 167 D CB 0.931 41.754 40.800 0.038 0.000 1.349 167 D HN 0.129 nan 8.370 nan 0.000 0.426 168 Y N -0.835 119.524 120.300 0.099 0.000 2.689 168 Y HA 0.831 5.380 4.550 -0.001 0.000 0.333 168 Y C -0.704 175.247 175.900 0.084 0.000 1.208 168 Y CA -0.945 57.243 58.100 0.146 0.000 1.055 168 Y CB 1.182 39.723 38.460 0.134 0.000 1.304 168 Y HN 0.503 nan 8.280 nan 0.000 0.455 169 G N 1.616 110.517 108.800 0.169 0.000 2.704 169 G HA2 0.559 4.518 3.960 -0.002 0.000 0.293 169 G HA3 0.559 4.518 3.960 -0.002 0.000 0.293 169 G C -1.579 173.355 174.900 0.057 0.000 1.421 169 G CA -1.401 43.708 45.100 0.014 0.000 0.870 169 G HN 0.504 nan 8.290 nan 0.000 0.492 170 M N 0.322 119.873 119.600 -0.083 0.000 2.255 170 M HA 0.530 5.008 4.480 -0.002 0.000 0.336 170 M C -0.206 176.053 176.300 -0.068 0.000 1.135 170 M CA -0.239 54.891 55.300 -0.284 0.000 1.145 170 M CB 0.853 32.800 32.600 -1.089 0.000 1.473 170 M HN 0.285 nan 8.290 nan 0.000 0.462 171 L N 1.578 122.728 121.223 -0.122 0.000 2.371 171 L HA 0.454 4.793 4.340 -0.002 0.000 0.262 171 L C -0.746 176.112 176.870 -0.021 0.000 1.006 171 L CA -1.313 53.539 54.840 0.020 0.000 0.818 171 L CB 1.859 43.894 42.059 -0.041 0.000 1.354 171 L HN 0.373 nan 8.230 nan 0.000 0.415 172 L N 1.857 123.062 121.223 -0.030 0.000 3.709 172 L HA -0.130 4.209 4.340 -0.002 0.000 0.626 172 L C -2.188 174.614 176.870 -0.113 0.000 1.119 172 L CA 0.137 54.929 54.840 -0.080 0.000 0.996 172 L CB -2.009 40.035 42.059 -0.024 0.000 1.327 172 L HN 0.425 nan 8.230 nan 0.000 0.808 173 P HA 0.171 nan 4.420 nan 0.000 0.271 173 P C 0.716 177.860 177.300 -0.261 0.000 1.216 173 P CA -0.099 62.776 63.100 -0.375 0.000 0.776 173 P CB 0.982 32.378 31.700 -0.506 0.000 0.881 174 c N 1.052 119.488 118.600 -0.273 0.000 3.386 174 c HA 0.770 5.339 4.570 -0.002 0.000 0.279 174 c C 0.725 174.723 174.090 -0.153 0.000 1.508 174 c CA -0.091 56.150 56.329 -0.148 0.000 1.801 174 c CB -0.249 42.219 42.510 -0.070 0.000 2.798 174 c HN 0.697 nan 8.230 nan 0.000 0.605 175 G N 0.481 109.143 108.800 -0.231 0.000 2.320 175 G HA2 0.437 4.396 3.960 -0.002 0.000 0.296 175 G HA3 0.437 4.396 3.960 -0.002 0.000 0.296 175 G C -1.531 173.243 174.900 -0.210 0.000 1.306 175 G CA -0.898 44.101 45.100 -0.168 0.000 0.836 175 G HN 0.215 nan 8.290 nan 0.000 0.517 176 I N 1.501 122.000 120.570 -0.118 0.000 2.494 176 I HA 0.168 4.337 4.170 -0.002 0.000 0.289 176 I C 0.583 176.652 176.117 -0.080 0.000 1.106 176 I CA 0.688 61.942 61.300 -0.076 0.000 1.369 176 I CB 0.674 38.662 38.000 -0.020 0.000 1.410 176 I HN 0.655 nan 8.210 nan 0.000 0.523 177 D N 4.545 124.881 120.400 -0.107 0.000 2.746 177 D HA -0.170 4.469 4.640 -0.002 0.000 0.236 177 D C -0.649 175.564 176.300 -0.144 0.000 1.129 177 D CA 1.016 55.033 54.000 0.028 0.000 0.691 177 D CB -0.252 40.682 40.800 0.223 0.000 1.077 177 D HN 0.316 nan 8.370 nan 0.000 0.432 178 K N 0.349 120.331 120.400 -0.696 0.000 2.468 178 K HA 0.607 4.926 4.320 -0.002 0.000 0.252 178 K C -0.407 175.638 176.600 -0.925 0.000 0.932 178 K CA -0.465 55.552 56.287 -0.450 0.000 0.794 178 K CB 1.296 33.674 32.500 -0.204 0.000 1.241 178 K HN 0.002 nan 8.250 nan 0.000 0.428 179 F N 0.066 120.164 119.950 0.247 0.000 2.629 179 F HA 0.488 5.013 4.527 -0.004 0.000 0.316 179 F C 1.430 177.396 175.800 0.276 0.000 1.081 179 F CA -0.928 57.157 58.000 0.142 0.000 0.954 179 F CB 1.572 40.586 39.000 0.023 0.000 1.337 179 F HN 0.260 nan 8.300 nan 0.000 0.474 180 R N 0.315 120.927 120.500 0.186 0.000 2.362 180 R HA 0.458 4.797 4.340 -0.002 0.000 0.227 180 R C 0.146 176.303 176.300 -0.238 0.000 0.905 180 R CA 0.087 56.285 56.100 0.163 0.000 1.067 180 R CB 0.698 31.048 30.300 0.083 0.000 1.078 180 R HN 0.832 nan 8.270 nan 0.000 0.516 181 G N -0.329 107.918 108.800 -0.921 0.000 2.488 181 G HA2 0.386 4.345 3.960 -0.002 0.000 0.301 181 G HA3 0.386 4.345 3.960 -0.002 0.000 0.301 181 G C -2.005 172.144 174.900 -1.252 0.000 1.339 181 G CA -0.383 43.893 45.100 -1.373 0.000 0.803 181 G HN -0.051 nan 8.290 nan 0.000 0.482 182 V N -0.272 119.276 119.914 -0.609 0.000 2.971 182 V HA 0.799 4.918 4.120 -0.002 0.000 0.309 182 V C -1.346 174.846 176.094 0.162 0.000 1.130 182 V CA -0.692 61.530 62.300 -0.131 0.000 0.964 182 V CB 2.016 33.897 31.823 0.097 0.000 1.029 182 V HN 1.113 nan 8.190 nan 0.000 0.427 183 E N 5.510 125.837 120.200 0.210 0.000 2.199 183 E HA 0.786 5.135 4.350 -0.002 0.000 0.269 183 E C -1.303 175.466 176.600 0.282 0.000 0.899 183 E CA -0.586 55.876 56.400 0.105 0.000 0.772 183 E CB 2.174 31.954 29.700 0.133 0.000 1.155 183 E HN 0.639 nan 8.360 nan 0.000 0.408 184 F N -0.554 119.324 119.950 -0.121 0.000 2.745 184 F HA 0.719 5.245 4.527 -0.002 0.000 0.316 184 F C -1.690 174.128 175.800 0.030 0.000 1.155 184 F CA -1.436 56.594 58.000 0.049 0.000 0.937 184 F CB 0.879 39.927 39.000 0.080 0.000 1.361 184 F HN 0.223 nan 8.300 nan 0.000 0.472 185 V N 1.061 121.166 119.914 0.319 0.000 2.531 185 V HA 0.503 4.622 4.120 -0.002 0.000 0.301 185 V C -0.827 175.441 176.094 0.289 0.000 1.034 185 V CA -0.685 61.759 62.300 0.241 0.000 0.865 185 V CB 1.450 33.463 31.823 0.316 0.000 0.995 185 V HN 1.056 nan 8.190 nan 0.000 0.424 186 c N 3.994 122.712 118.600 0.196 0.000 2.376 186 c HA 0.738 5.307 4.570 -0.002 0.000 0.335 186 c C 0.276 174.438 174.090 0.120 0.000 1.229 186 c CA -0.595 55.846 56.329 0.187 0.000 1.867 186 c CB 0.676 43.289 42.510 0.172 0.000 2.319 186 c HN 0.940 nan 8.230 nan 0.000 0.515 187 c N 3.561 122.224 118.600 0.106 0.000 2.563 187 c HA 0.598 5.167 4.570 -0.002 0.000 0.314 187 c C -2.507 171.611 174.090 0.046 0.000 1.199 187 c CA -0.904 55.458 56.329 0.056 0.000 1.564 187 c CB 1.651 44.179 42.510 0.031 0.000 2.173 187 c HN 0.661 nan 8.230 nan 0.000 0.485 188 P HA 0.188 nan 4.420 nan 0.000 0.272 188 P C 0.580 177.894 177.300 0.023 0.000 1.223 188 P CA 0.015 63.129 63.100 0.024 0.000 0.784 188 P CB 0.450 32.158 31.700 0.015 0.000 0.923 189 L N 0.293 121.529 121.223 0.023 0.000 2.291 189 L HA 0.103 4.442 4.340 -0.002 0.000 0.214 189 L C 1.009 177.889 176.870 0.017 0.000 1.120 189 L CA 1.032 55.886 54.840 0.023 0.000 0.799 189 L CB -0.434 41.638 42.059 0.021 0.000 0.925 189 L HN 0.438 nan 8.230 nan 0.000 0.446 190 A N -0.231 122.597 122.820 0.013 0.000 2.608 190 A HA 0.708 5.027 4.320 -0.002 0.000 0.292 190 A C -1.301 176.287 177.584 0.007 0.000 1.066 190 A CA -0.487 51.556 52.037 0.010 0.000 0.676 190 A CB 1.313 20.319 19.000 0.010 0.000 1.277 190 A HN 0.011 nan 8.150 nan 0.000 0.413 191 I N 1.020 121.592 120.570 0.004 0.000 2.439 191 I HA 0.385 4.554 4.170 -0.002 0.000 0.285 191 I C -0.039 176.080 176.117 0.003 0.000 1.021 191 I CA -0.265 61.037 61.300 0.003 0.000 1.091 191 I CB 1.623 39.623 38.000 -0.000 0.000 1.242 191 I HN 0.942 nan 8.210 nan 0.000 0.439 192 E N 4.579 124.781 120.200 0.004 0.000 2.297 192 E HA -0.292 4.056 4.350 -0.002 0.000 0.228 192 E C 1.091 177.694 176.600 0.004 0.000 1.213 192 E CA 0.668 57.070 56.400 0.004 0.000 0.712 192 E CB -0.975 28.726 29.700 0.003 0.000 1.202 192 E HN 1.228 nan 8.360 nan 0.000 0.376 193 G N 0.451 109.254 108.800 0.005 0.000 2.454 193 G HA2 -0.384 3.575 3.960 -0.002 0.000 0.225 193 G HA3 -0.384 3.575 3.960 -0.002 0.000 0.225 193 G C 0.237 175.141 174.900 0.006 0.000 1.138 193 G CA 0.155 45.259 45.100 0.005 0.000 0.667 193 G HN 0.337 nan 8.290 nan 0.000 0.512 194 R N 1.822 122.325 120.500 0.005 0.000 2.298 194 R HA 0.477 4.816 4.340 -0.002 0.000 0.310 194 R C 0.433 176.737 176.300 0.007 0.000 1.068 194 R CA -0.123 55.981 56.100 0.006 0.000 0.957 194 R CB 1.039 31.342 30.300 0.005 0.000 1.003 194 R HN 0.530 nan 8.270 nan 0.000 0.454 195 K N 2.471 122.877 120.400 0.009 0.000 2.518 195 K HA -0.062 4.257 4.320 -0.002 0.000 0.276 195 K C -0.821 175.785 176.600 0.011 0.000 0.974 195 K CA -0.236 56.058 56.287 0.012 0.000 0.986 195 K CB 0.446 32.955 32.500 0.015 0.000 0.901 195 K HN 0.530 nan 8.250 nan 0.000 0.497 196 L N 3.798 125.028 121.223 0.012 0.000 2.318 196 L HA 0.494 4.833 4.340 -0.002 0.000 0.277 196 L C -1.022 175.859 176.870 0.020 0.000 1.008 196 L CA 0.067 54.911 54.840 0.008 0.000 0.846 196 L CB 0.937 42.995 42.059 -0.003 0.000 1.220 196 L HN 0.777 nan 8.230 nan 0.000 0.423 197 A N 3.972 126.807 122.820 0.026 0.000 2.344 197 A HA 1.062 5.381 4.320 -0.002 0.000 0.307 197 A C -0.940 176.681 177.584 0.063 0.000 1.151 197 A CA -0.073 51.990 52.037 0.045 0.000 0.842 197 A CB 1.649 20.673 19.000 0.041 0.000 1.350 197 A HN 1.430 nan 8.150 nan 0.000 0.459 198 A N -1.193 121.679 122.820 0.088 0.000 2.590 198 A HA 0.716 5.035 4.320 -0.002 0.000 0.296 198 A C -0.710 176.936 177.584 0.104 0.000 1.050 198 A CA 0.189 52.296 52.037 0.116 0.000 0.697 198 A CB 0.349 19.472 19.000 0.206 0.000 1.277 198 A HN 2.451 nan 8.150 nan 0.000 0.411 199 A N 1.815 124.690 122.820 0.091 0.000 2.303 199 A HA 0.786 5.104 4.320 -0.002 0.000 0.320 199 A C -0.374 177.259 177.584 0.082 0.000 1.192 199 A CA -0.344 51.741 52.037 0.079 0.000 0.821 199 A CB 0.218 19.257 19.000 0.065 0.000 1.188 199 A HN 0.959 nan 8.150 nan 0.000 0.492 200 L N 0.000 121.273 121.223 0.083 0.000 2.949 200 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 200 L CA 0.000 54.886 54.840 0.077 0.000 0.813 200 L CB 0.000 42.097 42.059 0.063 0.000 0.961 200 L HN 0.000 nan 8.230 nan 0.000 0.502