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 3fw5_1_A DATA FIRST_RESID 4 DATA SEQUENCE TSDLIPAPPL SKVPLQQNFQ DNQFQGKWYV VGLAGNAILR EDKDPQKMYA DATA SEQUENCE TIYELKEDKS YNVTSVLFRK KKcDYWIRTF VPGSQPGEFT LGNIKSYPGL DATA SEQUENCE TSYLVRVVST NYNQHAMVFF KKVSQNREYF KITLYGRTKE LTSELKENFI DATA SEQUENCE RFSKSLGLPE NHIVFPVPID QcIDG 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.710 174.700 0.017 0.000 1.109 4 T CA 0.000 62.107 62.100 0.011 0.000 1.349 4 T CB 0.000 68.873 68.868 0.008 0.000 0.612 5 S N 1.872 117.580 115.700 0.014 0.000 2.563 5 S HA 0.574 5.044 4.470 -0.000 0.000 0.279 5 S C -2.408 172.196 174.600 0.006 0.000 1.155 5 S CA -0.650 57.562 58.200 0.020 0.000 0.928 5 S CB 1.210 64.428 63.200 0.031 0.000 1.107 5 S HN 0.571 nan 8.310 nan 0.000 0.462 6 D N 3.222 123.631 120.400 0.015 0.000 2.481 6 D HA 0.577 5.217 4.640 -0.000 0.000 0.246 6 D C -0.790 175.517 176.300 0.011 0.000 1.109 6 D CA -0.045 53.959 54.000 0.006 0.000 0.845 6 D CB 1.333 42.140 40.800 0.011 0.000 1.160 6 D HN 0.465 nan 8.370 nan 0.000 0.534 7 L N 2.097 123.312 121.223 -0.014 0.000 2.362 7 L HA 0.546 4.886 4.340 -0.000 0.000 0.271 7 L C 0.181 177.041 176.870 -0.017 0.000 1.002 7 L CA -1.092 53.738 54.840 -0.016 0.000 0.818 7 L CB 2.119 44.139 42.059 -0.066 0.000 1.298 7 L HN 0.179 nan 8.230 nan 0.000 0.420 8 I N 3.433 123.987 120.570 -0.026 0.000 2.618 8 I HA 0.080 4.250 4.170 -0.000 0.000 0.284 8 I C -1.904 174.278 176.117 0.109 0.000 1.146 8 I CA -1.341 59.961 61.300 0.003 0.000 1.425 8 I CB 0.533 38.501 38.000 -0.053 0.000 1.383 8 I HN 0.281 nan 8.210 nan 0.000 0.562 9 P HA 0.095 nan 4.420 nan 0.000 0.271 9 P C -0.677 176.617 177.300 -0.011 0.000 1.218 9 P CA -0.376 62.736 63.100 0.020 0.000 0.780 9 P CB 0.584 32.262 31.700 -0.038 0.000 0.901 10 A N 4.383 127.163 122.820 -0.066 0.000 2.477 10 A HA 0.395 4.715 4.320 -0.000 0.000 0.246 10 A C -1.820 175.523 177.584 -0.401 0.000 1.078 10 A CA -0.906 50.923 52.037 -0.347 0.000 0.770 10 A CB -1.130 17.821 19.000 -0.082 0.000 1.011 10 A HN 0.439 nan 8.150 nan 0.000 0.494 11 P HA 0.290 nan 4.420 nan 0.000 0.274 11 P C -2.677 174.459 177.300 -0.274 0.000 1.237 11 P CA -1.188 61.669 63.100 -0.405 0.000 0.793 11 P CB -0.173 31.230 31.700 -0.495 0.000 0.977 12 P HA 0.102 nan 4.420 nan 0.000 0.271 12 P C 0.914 178.090 177.300 -0.208 0.000 1.218 12 P CA -0.331 62.669 63.100 -0.166 0.000 0.780 12 P CB 0.599 32.221 31.700 -0.130 0.000 0.901 13 L N 2.381 123.500 121.223 -0.174 0.000 2.261 13 L HA -0.200 4.140 4.340 -0.000 0.000 0.216 13 L C 2.603 179.360 176.870 -0.190 0.000 1.114 13 L CA 2.178 56.894 54.840 -0.205 0.000 0.777 13 L CB -1.714 40.268 42.059 -0.128 0.000 0.910 13 L HN 0.478 nan 8.230 nan 0.000 0.440 14 S N -1.123 114.491 115.700 -0.144 0.000 2.400 14 S HA -0.235 4.235 4.470 -0.000 0.000 0.232 14 S C 1.838 176.365 174.600 -0.121 0.000 1.025 14 S CA 1.061 59.192 58.200 -0.115 0.000 0.993 14 S CB -0.428 62.718 63.200 -0.091 0.000 0.808 14 S HN 0.485 nan 8.310 nan 0.000 0.478 15 K N 0.695 120.998 120.400 -0.162 0.000 2.426 15 K HA 0.219 4.539 4.320 -0.000 0.000 0.193 15 K C -0.499 176.016 176.600 -0.142 0.000 1.028 15 K CA 0.126 56.323 56.287 -0.150 0.000 1.047 15 K CB 0.306 32.690 32.500 -0.193 0.000 0.821 15 K HN 0.252 nan 8.250 nan 0.000 0.513 16 V N 3.984 123.764 119.914 -0.225 0.000 2.311 16 V HA 0.183 4.303 4.120 -0.000 0.000 0.275 16 V C -2.303 173.720 176.094 -0.118 0.000 1.022 16 V CA -2.090 60.084 62.300 -0.211 0.000 0.830 16 V CB 0.814 32.231 31.823 -0.676 0.000 1.012 16 V HN 0.025 nan 8.190 nan 0.000 0.452 17 P HA 0.272 nan 4.420 nan 0.000 0.272 17 P C -0.790 176.444 177.300 -0.110 0.000 1.240 17 P CA -0.432 62.616 63.100 -0.086 0.000 0.791 17 P CB 0.736 32.371 31.700 -0.108 0.000 0.978 18 L N 1.310 122.475 121.223 -0.098 0.000 2.346 18 L HA 0.415 4.755 4.340 -0.000 0.000 0.276 18 L C -0.343 176.485 176.870 -0.071 0.000 1.006 18 L CA -0.920 53.857 54.840 -0.104 0.000 0.817 18 L CB 1.604 43.602 42.059 -0.103 0.000 1.272 18 L HN 0.177 nan 8.230 nan 0.000 0.421 19 Q N 3.138 122.900 119.800 -0.064 0.000 2.244 19 Q HA 0.359 4.699 4.340 -0.000 0.000 0.278 19 Q C -0.336 175.709 176.000 0.076 0.000 1.093 19 Q CA 0.898 56.711 55.803 0.016 0.000 0.916 19 Q CB 0.612 29.394 28.738 0.074 0.000 1.159 19 Q HN 0.768 nan 8.270 nan 0.000 0.384 20 Q N 3.661 123.502 119.800 0.068 0.000 2.364 20 Q HA 0.243 4.583 4.340 -0.000 0.000 0.267 20 Q C 0.022 176.102 176.000 0.133 0.000 0.999 20 Q CA 0.384 56.233 55.803 0.077 0.000 0.886 20 Q CB -0.354 28.414 28.738 0.050 0.000 1.243 20 Q HN 0.970 nan 8.270 nan 0.000 0.415 21 N N -0.413 118.361 118.700 0.124 0.000 2.696 21 N HA -0.177 4.563 4.740 -0.000 0.000 0.256 21 N C -0.801 174.830 175.510 0.202 0.000 1.031 21 N CA 0.608 53.736 53.050 0.130 0.000 0.730 21 N CB -1.627 36.915 38.487 0.091 0.000 0.894 21 N HN 0.731 nan 8.380 nan 0.000 0.544 22 F N 1.491 121.500 119.950 0.098 0.000 2.541 22 F HA 0.070 4.598 4.527 0.000 0.000 0.378 22 F C 0.549 176.449 175.800 0.167 0.000 1.068 22 F CA -0.054 58.049 58.000 0.171 0.000 1.199 22 F CB 0.530 39.583 39.000 0.089 0.000 1.091 22 F HN 0.120 nan 8.300 nan 0.000 0.555 23 Q N 6.286 125.795 119.800 -0.484 0.000 2.430 23 Q HA 0.082 4.422 4.340 -0.000 0.000 0.245 23 Q C 0.687 176.312 176.000 -0.624 0.000 1.021 23 Q CA -0.343 55.170 55.803 -0.484 0.000 0.867 23 Q CB 1.120 29.533 28.738 -0.541 0.000 1.210 23 Q HN 0.791 nan 8.270 nan 0.000 0.487 24 D N 2.278 122.506 120.400 -0.286 0.000 2.144 24 D HA -0.212 4.428 4.640 -0.000 0.000 0.200 24 D C 1.012 177.449 176.300 0.227 0.000 0.978 24 D CA 1.246 55.320 54.000 0.124 0.000 0.833 24 D CB -0.084 40.898 40.800 0.302 0.000 0.961 24 D HN 0.432 nan 8.370 nan 0.000 0.470 25 N N 0.916 119.654 118.700 0.064 0.000 2.244 25 N HA -0.209 4.531 4.740 -0.000 0.000 0.183 25 N C 1.607 177.150 175.510 0.055 0.000 1.016 25 N CA 1.021 54.114 53.050 0.073 0.000 0.866 25 N CB -0.664 37.825 38.487 0.004 0.000 0.980 25 N HN 0.378 nan 8.380 nan 0.000 0.430 26 Q N -1.003 118.762 119.800 -0.058 0.000 2.311 26 Q HA 0.087 4.427 4.340 -0.000 0.000 0.203 26 Q C 0.984 177.123 176.000 0.231 0.000 0.954 26 Q CA 0.345 56.093 55.803 -0.091 0.000 0.885 26 Q CB -0.097 28.311 28.738 -0.549 0.000 0.963 26 Q HN 0.385 nan 8.270 nan 0.000 0.471 27 F N 1.496 121.587 119.950 0.236 0.000 2.780 27 F HA 0.032 4.559 4.527 -0.000 0.000 0.299 27 F C 0.841 176.820 175.800 0.298 0.000 1.146 27 F CA 0.012 58.260 58.000 0.413 0.000 1.428 27 F CB 0.466 39.709 39.000 0.406 0.000 1.115 27 F HN -0.036 nan 8.300 nan 0.000 0.583 28 Q N 0.505 120.479 119.800 0.289 0.000 2.474 28 Q HA 0.391 4.731 4.340 -0.000 0.000 0.256 28 Q C 0.582 176.549 176.000 -0.055 0.000 1.048 28 Q CA 0.843 56.760 55.803 0.190 0.000 0.922 28 Q CB 0.477 29.334 28.738 0.197 0.000 1.288 28 Q HN 0.454 nan 8.270 nan 0.000 0.484 29 G N 0.884 109.645 108.800 -0.065 0.000 2.466 29 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.316 29 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.316 29 G C -1.301 173.411 174.900 -0.314 0.000 1.270 29 G CA -0.791 44.178 45.100 -0.218 0.000 0.982 29 G HN 0.516 nan 8.290 nan 0.000 0.506 30 K N -0.387 119.760 120.400 -0.422 0.000 2.276 30 K HA 0.475 4.795 4.320 -0.000 0.000 0.283 30 K C -1.018 175.163 176.600 -0.698 0.000 1.044 30 K CA -0.442 55.572 56.287 -0.456 0.000 0.944 30 K CB 0.548 32.783 32.500 -0.441 0.000 1.012 30 K HN 0.422 nan 8.250 nan 0.000 0.472 31 W N 3.323 124.328 121.300 -0.493 0.000 2.702 31 W HA 0.297 4.957 4.660 -0.000 0.000 0.331 31 W C -0.834 175.425 176.519 -0.434 0.000 1.049 31 W CA -0.739 56.302 57.345 -0.506 0.000 1.230 31 W CB 0.984 29.954 29.460 -0.816 0.000 1.408 31 W HN 0.444 nan 8.180 nan 0.000 0.492 32 Y N 1.537 121.932 120.300 0.158 0.000 2.299 32 Y HA 0.368 4.918 4.550 -0.000 0.000 0.326 32 Y C 0.477 176.470 175.900 0.154 0.000 1.164 32 Y CA -0.935 57.221 58.100 0.094 0.000 1.234 32 Y CB 0.655 39.151 38.460 0.061 0.000 1.219 32 Y HN -0.015 nan 8.280 nan 0.000 0.497 33 V N 5.120 125.110 119.914 0.125 0.000 2.338 33 V HA 0.003 4.123 4.120 -0.000 0.000 0.255 33 V C 0.827 176.919 176.094 -0.004 0.000 1.082 33 V CA -0.071 62.214 62.300 -0.025 0.000 0.951 33 V CB 0.106 31.607 31.823 -0.537 0.000 1.102 33 V HN 0.864 nan 8.190 nan 0.000 0.489 34 V N 2.539 122.483 119.914 0.050 0.000 3.354 34 V HA 0.510 4.630 4.120 -0.000 0.000 0.258 34 V C 0.833 176.958 176.094 0.052 0.000 1.159 34 V CA 1.127 63.474 62.300 0.078 0.000 1.125 34 V CB 0.155 32.050 31.823 0.119 0.000 0.774 34 V HN 0.704 nan 8.190 nan 0.000 0.464 35 G N 0.095 108.767 108.800 -0.214 0.000 2.682 35 G HA2 0.662 4.622 3.960 -0.000 0.000 0.300 35 G HA3 0.662 4.622 3.960 -0.000 0.000 0.300 35 G C -1.802 172.875 174.900 -0.372 0.000 1.391 35 G CA -0.631 44.163 45.100 -0.510 0.000 0.990 35 G HN 0.228 nan 8.290 nan 0.000 0.501 36 L N 1.083 122.235 121.223 -0.118 0.000 2.385 36 L HA 0.825 5.165 4.340 -0.000 0.000 0.273 36 L C -0.147 176.818 176.870 0.159 0.000 0.990 36 L CA -0.886 54.002 54.840 0.080 0.000 0.821 36 L CB 2.171 44.264 42.059 0.057 0.000 1.279 36 L HN 0.768 nan 8.230 nan 0.000 0.412 37 A N 2.452 125.391 122.820 0.198 0.000 2.515 37 A HA 0.982 5.302 4.320 -0.000 0.000 0.298 37 A C -0.607 176.939 177.584 -0.063 0.000 1.059 37 A CA 0.015 52.065 52.037 0.023 0.000 0.698 37 A CB 2.082 21.003 19.000 -0.130 0.000 1.289 37 A HN 0.849 nan 8.150 nan 0.000 0.404 38 G N 0.381 109.089 108.800 -0.153 0.000 2.316 38 G HA2 0.414 4.374 3.960 -0.000 0.000 0.296 38 G HA3 0.414 4.374 3.960 -0.000 0.000 0.296 38 G C -0.079 174.641 174.900 -0.301 0.000 1.399 38 G CA 0.096 44.943 45.100 -0.421 0.000 0.833 38 G HN 1.247 nan 8.290 nan 0.000 0.565 39 N N -0.745 117.611 118.700 -0.573 0.000 2.459 39 N HA 0.167 4.907 4.740 -0.000 0.000 0.181 39 N C 1.533 177.104 175.510 0.101 0.000 1.046 39 N CA 1.619 54.526 53.050 -0.238 0.000 0.904 39 N CB 0.148 38.509 38.487 -0.210 0.000 0.964 39 N HN 0.912 nan 8.380 nan 0.000 0.444 40 A N -0.113 122.748 122.820 0.068 0.000 2.390 40 A HA 0.350 4.670 4.320 -0.000 0.000 0.232 40 A C 0.223 177.794 177.584 -0.022 0.000 1.233 40 A CA -0.372 51.708 52.037 0.073 0.000 0.907 40 A CB 0.161 19.162 19.000 0.002 0.000 0.967 40 A HN 0.132 nan 8.150 nan 0.000 0.512 41 I N 1.468 122.027 120.570 -0.018 0.000 2.365 41 I HA 0.380 4.550 4.170 -0.000 0.000 0.291 41 I C -0.710 175.261 176.117 -0.243 0.000 1.004 41 I CA -0.539 60.708 61.300 -0.089 0.000 1.311 41 I CB 1.112 39.079 38.000 -0.055 0.000 1.401 41 I HN -0.034 nan 8.210 nan 0.000 0.491 42 L N 6.053 127.140 121.223 -0.226 0.000 2.410 42 L HA 0.434 4.774 4.340 -0.000 0.000 0.270 42 L C 0.286 177.066 176.870 -0.151 0.000 0.983 42 L CA -0.670 53.995 54.840 -0.291 0.000 0.822 42 L CB 1.824 43.736 42.059 -0.245 0.000 1.285 42 L HN 0.617 nan 8.230 nan 0.000 0.409 43 R N 2.101 122.524 120.500 -0.127 0.000 2.623 43 R HA 0.100 4.440 4.340 -0.000 0.000 0.271 43 R C -0.323 175.952 176.300 -0.043 0.000 1.043 43 R CA 0.384 56.454 56.100 -0.050 0.000 1.083 43 R CB 0.523 30.811 30.300 -0.021 0.000 0.974 43 R HN 0.650 nan 8.270 nan 0.000 0.436 44 E N 2.995 123.186 120.200 -0.016 0.000 2.642 44 E HA 0.068 4.418 4.350 -0.000 0.000 0.284 44 E C -0.937 175.665 176.600 0.003 0.000 1.039 44 E CA -0.275 56.116 56.400 -0.015 0.000 0.777 44 E CB 0.793 30.479 29.700 -0.024 0.000 1.473 44 E HN 0.631 nan 8.360 nan 0.000 0.388 45 D N 2.062 122.466 120.400 0.006 0.000 2.269 45 D HA -0.100 4.540 4.640 -0.000 0.000 0.208 45 D C 2.155 178.462 176.300 0.010 0.000 0.963 45 D CA 1.312 55.321 54.000 0.014 0.000 0.864 45 D CB 0.324 41.133 40.800 0.015 0.000 0.936 45 D HN 0.466 nan 8.370 nan 0.000 0.505 46 K N 0.749 121.151 120.400 0.003 0.000 2.025 46 K HA 0.092 4.412 4.320 -0.000 0.000 0.207 46 K C 1.230 177.831 176.600 0.001 0.000 1.049 46 K CA 1.814 58.101 56.287 0.000 0.000 0.933 46 K CB -1.134 31.363 32.500 -0.006 0.000 0.714 46 K HN 0.399 nan 8.250 nan 0.000 0.438 47 D N 2.226 122.626 120.400 -0.001 0.000 2.443 47 D HA 0.435 5.075 4.640 -0.000 0.000 0.281 47 D C -2.839 173.466 176.300 0.008 0.000 1.210 47 D CA -1.378 52.622 54.000 -0.000 0.000 0.875 47 D CB 0.587 41.379 40.800 -0.014 0.000 1.125 47 D HN 0.328 nan 8.370 nan 0.000 0.503 48 P HA 0.239 nan 4.420 nan 0.000 0.269 48 P C 0.028 177.358 177.300 0.050 0.000 1.209 48 P CA -0.179 62.944 63.100 0.038 0.000 0.776 48 P CB 1.037 32.767 31.700 0.050 0.000 0.876 49 Q N 2.467 122.303 119.800 0.060 0.000 2.274 49 Q HA 0.027 4.367 4.340 -0.000 0.000 0.280 49 Q C -0.349 175.722 176.000 0.118 0.000 1.047 49 Q CA 0.882 56.734 55.803 0.083 0.000 0.907 49 Q CB 0.136 28.929 28.738 0.093 0.000 1.171 49 Q HN 0.208 nan 8.270 nan 0.000 0.381 50 K N 3.769 124.252 120.400 0.138 0.000 2.174 50 K HA 0.211 4.531 4.320 -0.000 0.000 0.275 50 K C 0.028 176.773 176.600 0.240 0.000 1.015 50 K CA -0.501 55.891 56.287 0.175 0.000 0.933 50 K CB 0.933 33.548 32.500 0.192 0.000 1.025 50 K HN 0.722 nan 8.250 nan 0.000 0.463 51 M N 4.258 123.980 119.600 0.202 0.000 2.251 51 M HA 0.009 4.489 4.480 -0.000 0.000 0.343 51 M C -0.981 175.500 176.300 0.302 0.000 1.245 51 M CA 0.430 55.849 55.300 0.198 0.000 1.061 51 M CB 0.187 32.860 32.600 0.123 0.000 1.723 51 M HN 0.577 nan 8.290 nan 0.000 0.449 52 Y N 2.886 123.305 120.300 0.197 0.000 2.662 52 Y HA 0.926 5.476 4.550 0.000 0.000 0.335 52 Y C -1.356 174.658 175.900 0.190 0.000 1.066 52 Y CA -1.256 56.959 58.100 0.191 0.000 1.116 52 Y CB 0.852 39.447 38.460 0.226 0.000 1.308 52 Y HN 0.737 nan 8.280 nan 0.000 0.502 53 A N 0.394 123.329 122.820 0.192 0.000 2.423 53 A HA 0.856 5.176 4.320 -0.000 0.000 0.304 53 A C -1.214 176.355 177.584 -0.027 0.000 1.104 53 A CA -0.818 51.218 52.037 -0.003 0.000 0.757 53 A CB 1.475 20.413 19.000 -0.103 0.000 1.313 53 A HN 0.786 nan 8.150 nan 0.000 0.423 54 T N 1.429 115.926 114.554 -0.095 0.000 2.937 54 T HA 0.508 4.858 4.350 -0.000 0.000 0.297 54 T C -0.974 173.628 174.700 -0.164 0.000 0.991 54 T CA -0.027 61.986 62.100 -0.145 0.000 0.990 54 T CB 0.647 69.504 68.868 -0.018 0.000 0.991 54 T HN 0.392 nan 8.240 nan 0.000 0.440 55 I N 3.239 123.666 120.570 -0.238 0.000 2.336 55 I HA 0.368 4.538 4.170 -0.000 0.000 0.292 55 I C -0.776 175.200 176.117 -0.235 0.000 0.991 55 I CA -0.543 60.652 61.300 -0.175 0.000 1.227 55 I CB 0.671 38.578 38.000 -0.156 0.000 1.366 55 I HN 0.591 nan 8.210 nan 0.000 0.466 56 Y N 4.960 125.170 120.300 -0.150 0.000 2.342 56 Y HA 0.470 5.020 4.550 -0.000 0.000 0.338 56 Y C 0.087 176.002 175.900 0.025 0.000 0.965 56 Y CA -0.497 57.520 58.100 -0.139 0.000 1.159 56 Y CB 1.041 39.350 38.460 -0.251 0.000 1.157 56 Y HN 0.477 nan 8.280 nan 0.000 0.486 57 E N 4.540 124.877 120.200 0.230 0.000 2.191 57 E HA 0.314 4.664 4.350 -0.000 0.000 0.263 57 E C -1.057 175.754 176.600 0.352 0.000 0.881 57 E CA -0.738 55.805 56.400 0.238 0.000 0.757 57 E CB 2.285 32.037 29.700 0.087 0.000 1.147 57 E HN 0.552 nan 8.360 nan 0.000 0.414 58 L N 3.679 125.094 121.223 0.321 0.000 2.410 58 L HA 0.158 4.498 4.340 -0.000 0.000 0.273 58 L C 0.613 177.528 176.870 0.076 0.000 1.152 58 L CA 0.278 55.198 54.840 0.132 0.000 0.855 58 L CB 0.356 42.456 42.059 0.068 0.000 1.129 58 L HN 0.349 nan 8.230 nan 0.000 0.463 59 K N 2.018 122.443 120.400 0.043 0.000 2.179 59 K HA 0.255 4.575 4.320 -0.000 0.000 0.238 59 K C 1.221 177.835 176.600 0.024 0.000 1.033 59 K CA 0.135 56.443 56.287 0.036 0.000 0.926 59 K CB 0.426 32.950 32.500 0.040 0.000 1.151 59 K HN 0.613 nan 8.250 nan 0.000 0.492 60 E N 1.288 121.502 120.200 0.023 0.000 2.110 60 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 60 E C 1.149 177.762 176.600 0.020 0.000 0.988 60 E CA 1.981 58.392 56.400 0.019 0.000 0.804 60 E CB -0.814 28.896 29.700 0.017 0.000 0.745 60 E HN 0.748 nan 8.360 nan 0.000 0.458 61 D N -1.199 119.217 120.400 0.026 0.000 2.324 61 D HA 0.086 4.726 4.640 -0.000 0.000 0.235 61 D C 0.418 176.738 176.300 0.033 0.000 1.095 61 D CA 0.428 54.447 54.000 0.031 0.000 0.871 61 D CB 0.431 41.255 40.800 0.039 0.000 0.906 61 D HN 0.170 nan 8.370 nan 0.000 0.522 62 K N -1.280 119.130 120.400 0.016 0.000 3.500 62 K HA -0.144 4.176 4.320 -0.000 0.000 0.313 62 K C -0.216 176.372 176.600 -0.019 0.000 1.338 62 K CA 0.787 57.071 56.287 -0.005 0.000 0.963 62 K CB -2.194 30.320 32.500 0.023 0.000 1.267 62 K HN 0.228 nan 8.250 nan 0.000 0.448 63 S N -0.584 115.131 115.700 0.025 0.000 2.617 63 S HA 0.468 4.938 4.470 -0.000 0.000 0.269 63 S C -0.116 174.491 174.600 0.011 0.000 1.292 63 S CA -0.546 57.701 58.200 0.078 0.000 1.010 63 S CB 0.425 63.708 63.200 0.137 0.000 0.944 63 S HN 0.219 nan 8.310 nan 0.000 0.536 64 Y N 1.265 121.671 120.300 0.176 0.000 2.323 64 Y HA 0.296 4.846 4.550 -0.000 0.000 0.331 64 Y C 0.534 176.413 175.900 -0.036 0.000 1.092 64 Y CA -0.658 57.496 58.100 0.090 0.000 1.150 64 Y CB 0.945 39.463 38.460 0.096 0.000 1.200 64 Y HN 0.520 nan 8.280 nan 0.000 0.472 65 N N 2.359 121.133 118.700 0.124 0.000 2.420 65 N HA 0.283 5.023 4.740 -0.000 0.000 0.249 65 N C -1.604 173.789 175.510 -0.194 0.000 1.033 65 N CA -0.174 52.854 53.050 -0.037 0.000 0.944 65 N CB 0.773 39.251 38.487 -0.016 0.000 1.113 65 N HN 0.306 nan 8.380 nan 0.000 0.502 66 V N 3.210 122.881 119.914 -0.405 0.000 2.311 66 V HA 0.358 4.478 4.120 -0.000 0.000 0.275 66 V C -0.012 175.780 176.094 -0.502 0.000 1.022 66 V CA -0.561 61.332 62.300 -0.678 0.000 0.830 66 V CB 0.974 32.076 31.823 -1.201 0.000 1.012 66 V HN 0.582 nan 8.190 nan 0.000 0.452 67 T N 3.658 117.956 114.554 -0.427 0.000 2.770 67 T HA 0.472 4.822 4.350 -0.000 0.000 0.283 67 T C 0.030 174.458 174.700 -0.453 0.000 0.988 67 T CA -0.313 61.573 62.100 -0.357 0.000 0.957 67 T CB 1.384 70.136 68.868 -0.193 0.000 0.930 67 T HN 0.566 nan 8.240 nan 0.000 0.443 68 S N 1.836 117.083 115.700 -0.755 0.000 2.537 68 S HA 0.741 5.211 4.470 -0.000 0.000 0.301 68 S C -0.763 173.351 174.600 -0.809 0.000 1.092 68 S CA -0.711 56.921 58.200 -0.947 0.000 1.048 68 S CB 1.892 64.050 63.200 -1.738 0.000 1.053 68 S HN 0.575 nan 8.310 nan 0.000 0.501 69 V N 4.545 124.206 119.914 -0.421 0.000 2.709 69 V HA 0.807 4.927 4.120 -0.000 0.000 0.308 69 V C -1.762 174.333 176.094 0.000 0.000 1.062 69 V CA -0.768 61.347 62.300 -0.308 0.000 0.901 69 V CB 1.457 33.033 31.823 -0.412 0.000 1.003 69 V HN 0.763 nan 8.190 nan 0.000 0.425 70 L N 4.202 125.486 121.223 0.101 0.000 2.376 70 L HA 0.749 5.089 4.340 -0.000 0.000 0.258 70 L C -1.194 175.784 176.870 0.180 0.000 1.013 70 L CA -0.676 54.295 54.840 0.218 0.000 0.822 70 L CB 1.696 43.901 42.059 0.244 0.000 1.388 70 L HN 0.540 nan 8.230 nan 0.000 0.413 71 F N 1.690 121.665 119.950 0.042 0.000 2.375 71 F HA 0.755 5.282 4.527 0.000 0.000 0.362 71 F C -0.083 175.724 175.800 0.011 0.000 1.129 71 F CA -0.205 57.805 58.000 0.016 0.000 1.154 71 F CB 0.564 39.583 39.000 0.032 0.000 1.205 71 F HN 0.756 nan 8.300 nan 0.000 0.513 72 R N 5.522 125.832 120.500 -0.317 0.000 2.564 72 R HA 0.412 4.752 4.340 -0.000 0.000 0.284 72 R C -0.291 175.795 176.300 -0.357 0.000 1.031 72 R CA -0.726 55.165 56.100 -0.349 0.000 0.904 72 R CB 0.961 31.159 30.300 -0.171 0.000 1.199 72 R HN 0.789 nan 8.270 nan 0.000 0.443 73 K N 3.198 123.379 120.400 -0.365 0.000 3.096 73 K HA -0.238 4.082 4.320 -0.000 0.000 0.266 73 K C -0.227 176.244 176.600 -0.216 0.000 1.043 73 K CA 1.269 57.414 56.287 -0.237 0.000 0.758 73 K CB -1.239 31.180 32.500 -0.136 0.000 1.260 73 K HN 0.943 nan 8.250 nan 0.000 0.481 74 K N -2.220 117.950 120.400 -0.383 0.000 3.407 74 K HA -0.247 4.073 4.320 -0.000 0.000 0.312 74 K C -0.306 176.385 176.600 0.150 0.000 1.302 74 K CA 1.705 57.943 56.287 -0.081 0.000 0.931 74 K CB -0.759 31.760 32.500 0.032 0.000 1.257 74 K HN 0.420 nan 8.250 nan 0.000 0.454 75 K N -0.211 120.215 120.400 0.043 0.000 2.444 75 K HA 0.458 4.778 4.320 -0.000 0.000 0.252 75 K C -0.708 176.001 176.600 0.182 0.000 0.993 75 K CA -0.877 55.498 56.287 0.147 0.000 0.847 75 K CB 2.220 34.762 32.500 0.071 0.000 1.340 75 K HN 0.009 nan 8.250 nan 0.000 0.446 76 c N 2.010 120.703 118.600 0.156 0.000 2.303 76 c HA 0.285 4.855 4.570 -0.000 0.000 0.341 76 c C -0.530 173.511 174.090 -0.082 0.000 1.244 76 c CA -0.895 55.442 56.329 0.013 0.000 1.765 76 c CB -0.745 41.723 42.510 -0.070 0.000 2.379 76 c HN 0.551 nan 8.230 nan 0.000 0.530 77 D N 2.312 122.662 120.400 -0.083 0.000 2.274 77 D HA 0.355 4.995 4.640 -0.000 0.000 0.239 77 D C -0.535 175.764 176.300 -0.002 0.000 1.104 77 D CA 0.110 54.124 54.000 0.023 0.000 0.840 77 D CB 0.572 41.410 40.800 0.063 0.000 1.100 77 D HN 0.484 nan 8.370 nan 0.000 0.477 78 Y N 1.205 121.621 120.300 0.193 0.000 2.361 78 Y HA 0.541 5.091 4.550 -0.000 0.000 0.332 78 Y C -0.029 176.044 175.900 0.288 0.000 1.101 78 Y CA -1.054 57.135 58.100 0.148 0.000 1.137 78 Y CB 1.267 39.749 38.460 0.037 0.000 1.207 78 Y HN 0.431 nan 8.280 nan 0.000 0.463 79 W N 2.997 124.364 121.300 0.110 0.000 3.138 79 W HA 0.847 5.507 4.660 0.000 0.000 0.331 79 W C -2.541 173.997 176.519 0.031 0.000 1.166 79 W CA -1.290 56.088 57.345 0.055 0.000 1.212 79 W CB 0.617 30.086 29.460 0.015 0.000 1.399 79 W HN 0.262 nan 8.180 nan 0.000 0.514 80 I N 4.977 125.624 120.570 0.127 0.000 2.569 80 I HA 0.612 4.782 4.170 -0.000 0.000 0.296 80 I C -0.015 176.138 176.117 0.060 0.000 1.028 80 I CA -1.474 59.817 61.300 -0.014 0.000 1.082 80 I CB 1.887 39.880 38.000 -0.011 0.000 1.264 80 I HN 0.689 nan 8.210 nan 0.000 0.429 81 R N 2.233 122.700 120.500 -0.054 0.000 2.764 81 R HA 0.674 5.014 4.340 -0.000 0.000 0.270 81 R C -1.621 174.612 176.300 -0.111 0.000 1.014 81 R CA -0.798 55.303 56.100 0.003 0.000 0.904 81 R CB 1.666 31.989 30.300 0.039 0.000 1.236 81 R HN 0.396 nan 8.270 nan 0.000 0.466 82 T N 1.836 116.413 114.554 0.037 0.000 2.786 82 T HA 0.436 4.786 4.350 -0.000 0.000 0.283 82 T C -0.657 174.241 174.700 0.329 0.000 0.992 82 T CA -0.372 61.784 62.100 0.093 0.000 0.954 82 T CB 0.398 69.344 68.868 0.131 0.000 0.934 82 T HN 0.303 nan 8.240 nan 0.000 0.440 83 F N 2.672 122.720 119.950 0.162 0.000 2.371 83 F HA 0.403 4.930 4.527 -0.000 0.000 0.363 83 F C 0.343 176.334 175.800 0.319 0.000 1.122 83 F CA -1.147 56.987 58.000 0.224 0.000 1.129 83 F CB 1.060 40.110 39.000 0.083 0.000 1.173 83 F HN 0.166 nan 8.300 nan 0.000 0.489 84 V N 5.333 125.555 119.914 0.514 0.000 2.432 84 V HA 0.200 4.320 4.120 -0.000 0.000 0.275 84 V C -2.095 174.263 176.094 0.440 0.000 1.043 84 V CA -2.272 60.263 62.300 0.391 0.000 0.925 84 V CB 1.069 33.042 31.823 0.249 0.000 0.985 84 V HN 0.501 nan 8.190 nan 0.000 0.466 85 P HA 0.096 nan 4.420 nan 0.000 0.264 85 P C 0.443 177.729 177.300 -0.025 0.000 1.183 85 P CA 0.679 63.834 63.100 0.091 0.000 0.763 85 P CB 0.537 32.279 31.700 0.070 0.000 0.807 86 G N 1.206 109.889 108.800 -0.195 0.000 2.773 86 G HA2 0.228 4.188 3.960 -0.000 0.000 0.186 86 G HA3 0.228 4.188 3.960 -0.000 0.000 0.186 86 G C 1.189 176.022 174.900 -0.111 0.000 1.411 86 G CA 0.123 45.150 45.100 -0.121 0.000 1.054 86 G HN 0.436 nan 8.290 nan 0.000 0.579 87 S N -1.134 114.508 115.700 -0.097 0.000 2.423 87 S HA 0.008 4.478 4.470 -0.000 0.000 0.231 87 S C 0.863 175.411 174.600 -0.086 0.000 1.014 87 S CA 1.388 59.545 58.200 -0.072 0.000 0.965 87 S CB -0.412 62.753 63.200 -0.057 0.000 0.785 87 S HN 0.772 nan 8.310 nan 0.000 0.495 88 Q N -0.270 119.451 119.800 -0.132 0.000 2.456 88 Q HA 0.605 4.945 4.340 -0.000 0.000 0.284 88 Q C -3.499 172.386 176.000 -0.191 0.000 1.061 88 Q CA -2.865 52.864 55.803 -0.123 0.000 0.799 88 Q CB 0.885 29.564 28.738 -0.099 0.000 1.445 88 Q HN -0.040 nan 8.270 nan 0.000 0.411 89 P HA 0.105 nan 4.420 nan 0.000 0.267 89 P C 0.508 177.658 177.300 -0.250 0.000 1.205 89 P CA 1.508 64.554 63.100 -0.090 0.000 0.765 89 P CB 0.463 32.224 31.700 0.103 0.000 0.828 90 G N 1.446 109.838 108.800 -0.679 0.000 2.176 90 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.232 90 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.232 90 G C -0.035 174.346 174.900 -0.865 0.000 0.986 90 G CA -0.355 44.030 45.100 -1.191 0.000 0.643 90 G HN 0.548 nan 8.290 nan 0.000 0.522 91 E N -0.750 118.885 120.200 -0.942 0.000 2.227 91 E HA 0.740 5.090 4.350 -0.000 0.000 0.268 91 E C -1.020 174.964 176.600 -1.027 0.000 0.907 91 E CA -0.691 55.300 56.400 -0.681 0.000 0.786 91 E CB 1.387 30.868 29.700 -0.364 0.000 1.191 91 E HN 0.137 nan 8.360 nan 0.000 0.411 92 F N -0.360 119.531 119.950 -0.099 0.000 2.645 92 F HA 0.338 4.865 4.527 -0.000 0.000 0.310 92 F C 0.290 176.083 175.800 -0.012 0.000 1.102 92 F CA -0.820 57.169 58.000 -0.018 0.000 0.952 92 F CB 1.921 40.938 39.000 0.028 0.000 1.326 92 F HN 0.285 nan 8.300 nan 0.000 0.456 93 T N -0.828 113.884 114.554 0.264 0.000 2.940 93 T HA 0.740 5.090 4.350 -0.000 0.000 0.288 93 T C -1.249 173.624 174.700 0.288 0.000 1.045 93 T CA -0.858 61.383 62.100 0.235 0.000 1.018 93 T CB 1.877 70.847 68.868 0.170 0.000 1.151 93 T HN 0.544 nan 8.240 nan 0.000 0.529 94 L N 1.652 123.026 121.223 0.251 0.000 2.305 94 L HA 0.649 4.989 4.340 -0.000 0.000 0.281 94 L C 0.719 177.683 176.870 0.156 0.000 1.085 94 L CA 0.214 55.139 54.840 0.142 0.000 0.813 94 L CB 0.488 42.409 42.059 -0.231 0.000 1.157 94 L HN 1.031 nan 8.230 nan 0.000 0.436 95 G N 2.403 111.318 108.800 0.192 0.000 2.444 95 G HA2 0.222 4.182 3.960 -0.000 0.000 0.268 95 G HA3 0.222 4.182 3.960 -0.000 0.000 0.268 95 G C 0.149 175.168 174.900 0.198 0.000 1.203 95 G CA -0.295 44.911 45.100 0.177 0.000 0.835 95 G HN 0.893 nan 8.290 nan 0.000 0.543 96 N N -0.285 118.514 118.700 0.165 0.000 2.714 96 N HA -0.211 4.529 4.740 -0.000 0.000 0.253 96 N C 1.157 176.823 175.510 0.260 0.000 1.024 96 N CA 0.834 53.981 53.050 0.162 0.000 0.726 96 N CB -1.138 37.419 38.487 0.117 0.000 0.908 96 N HN 0.534 nan 8.380 nan 0.000 0.542 97 I N -0.184 120.527 120.570 0.234 0.000 2.423 97 I HA -0.167 4.003 4.170 -0.000 0.000 0.254 97 I C 2.570 178.856 176.117 0.281 0.000 1.151 97 I CA 2.734 64.200 61.300 0.277 0.000 1.421 97 I CB -1.265 36.828 38.000 0.154 0.000 1.079 97 I HN 0.689 nan 8.210 nan 0.000 0.431 98 K N 0.449 120.948 120.400 0.166 0.000 2.280 98 K HA -0.165 4.155 4.320 -0.000 0.000 0.202 98 K C 2.057 178.693 176.600 0.060 0.000 1.047 98 K CA 1.730 58.079 56.287 0.104 0.000 0.942 98 K CB -1.510 31.029 32.500 0.066 0.000 0.739 98 K HN 0.921 nan 8.250 nan 0.000 0.457 99 S N -0.870 114.834 115.700 0.005 0.000 2.561 99 S HA 0.057 4.527 4.470 -0.000 0.000 0.225 99 S C 0.213 174.626 174.600 -0.313 0.000 0.977 99 S CA -0.096 57.993 58.200 -0.185 0.000 0.926 99 S CB -0.569 62.441 63.200 -0.317 0.000 0.769 99 S HN 0.529 nan 8.310 nan 0.000 0.533 100 Y N 2.503 122.813 120.300 0.017 0.000 2.491 100 Y HA 0.510 5.060 4.550 -0.000 0.000 0.334 100 Y C -2.675 173.240 175.900 0.024 0.000 0.969 100 Y CA -2.938 55.171 58.100 0.016 0.000 1.241 100 Y CB 0.478 38.947 38.460 0.016 0.000 1.105 100 Y HN 0.087 nan 8.280 nan 0.000 0.503 101 P HA 0.108 nan 4.420 nan 0.000 0.263 101 P C 0.942 178.301 177.300 0.100 0.000 1.195 101 P CA 1.157 64.307 63.100 0.084 0.000 0.762 101 P CB 0.699 32.427 31.700 0.046 0.000 0.799 102 G N 2.130 110.986 108.800 0.092 0.000 2.195 102 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.246 102 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.246 102 G C -0.257 174.708 174.900 0.109 0.000 0.984 102 G CA -0.330 44.824 45.100 0.091 0.000 0.633 102 G HN 0.565 nan 8.290 nan 0.000 0.525 103 L N 2.753 124.054 121.223 0.131 0.000 2.260 103 L HA 0.688 5.028 4.340 -0.000 0.000 0.289 103 L C 1.614 178.558 176.870 0.123 0.000 1.057 103 L CA 1.049 55.969 54.840 0.135 0.000 0.811 103 L CB 1.293 43.433 42.059 0.135 0.000 1.184 103 L HN 0.337 nan 8.230 nan 0.000 0.429 104 T N -0.663 113.959 114.554 0.112 0.000 3.001 104 T HA 0.285 4.635 4.350 -0.000 0.000 0.251 104 T C 0.621 175.382 174.700 0.102 0.000 1.040 104 T CA 0.179 62.337 62.100 0.096 0.000 0.985 104 T CB 0.080 68.993 68.868 0.075 0.000 1.011 104 T HN 0.455 nan 8.240 nan 0.000 0.509 105 S N -0.189 115.585 115.700 0.124 0.000 2.535 105 S HA 0.625 5.095 4.470 -0.000 0.000 0.272 105 S C -2.464 172.255 174.600 0.198 0.000 1.149 105 S CA -0.736 57.543 58.200 0.131 0.000 0.888 105 S CB 1.732 64.985 63.200 0.089 0.000 1.110 105 S HN 0.391 nan 8.310 nan 0.000 0.463 106 Y N 3.715 124.038 120.300 0.039 0.000 2.313 106 Y HA 0.639 5.189 4.550 -0.000 0.000 0.320 106 Y C -1.951 173.967 175.900 0.029 0.000 1.171 106 Y CA -0.671 57.448 58.100 0.032 0.000 1.093 106 Y CB 1.139 39.601 38.460 0.003 0.000 1.224 106 Y HN 0.720 nan 8.280 nan 0.000 0.421 107 L N 6.554 127.689 121.223 -0.145 0.000 2.381 107 L HA 0.913 5.253 4.340 -0.000 0.000 0.268 107 L C -1.808 174.942 176.870 -0.200 0.000 0.997 107 L CA -0.801 53.997 54.840 -0.069 0.000 0.818 107 L CB 2.124 44.177 42.059 -0.010 0.000 1.310 107 L HN 0.373 nan 8.230 nan 0.000 0.416 108 V N 4.784 124.609 119.914 -0.148 0.000 2.588 108 V HA 0.657 4.777 4.120 -0.000 0.000 0.304 108 V C -0.548 175.459 176.094 -0.145 0.000 1.042 108 V CA -0.667 61.451 62.300 -0.304 0.000 0.877 108 V CB 1.806 33.362 31.823 -0.445 0.000 0.996 108 V HN 0.793 nan 8.190 nan 0.000 0.425 109 R N 3.158 123.555 120.500 -0.173 0.000 2.502 109 R HA 0.629 4.969 4.340 -0.000 0.000 0.300 109 R C -1.591 174.603 176.300 -0.177 0.000 0.984 109 R CA -0.503 55.523 56.100 -0.124 0.000 0.882 109 R CB 2.022 32.309 30.300 -0.021 0.000 1.180 109 R HN 0.552 nan 8.270 nan 0.000 0.444 110 V N 6.037 125.788 119.914 -0.272 0.000 2.415 110 V HA 0.018 4.138 4.120 -0.000 0.000 0.267 110 V C 1.295 177.272 176.094 -0.196 0.000 1.042 110 V CA -0.038 62.083 62.300 -0.299 0.000 1.000 110 V CB 1.066 32.564 31.823 -0.542 0.000 1.015 110 V HN 0.714 nan 8.190 nan 0.000 0.478 111 V N 3.827 123.661 119.914 -0.133 0.000 2.302 111 V HA 0.018 4.138 4.120 -0.000 0.000 0.243 111 V C 0.948 176.953 176.094 -0.149 0.000 1.036 111 V CA 1.635 63.847 62.300 -0.148 0.000 1.020 111 V CB 0.099 31.801 31.823 -0.201 0.000 0.657 111 V HN 0.972 nan 8.190 nan 0.000 0.453 112 S N -1.925 113.704 115.700 -0.118 0.000 2.550 112 S HA 0.672 5.142 4.470 -0.000 0.000 0.270 112 S C -0.738 173.839 174.600 -0.038 0.000 1.145 112 S CA -0.286 57.873 58.200 -0.069 0.000 0.852 112 S CB 2.541 65.698 63.200 -0.071 0.000 1.119 112 S HN 0.276 nan 8.310 nan 0.000 0.465 113 T N 0.642 115.153 114.554 -0.072 0.000 2.977 113 T HA 0.436 4.786 4.350 -0.000 0.000 0.345 113 T C -1.109 173.406 174.700 -0.308 0.000 1.562 113 T CA -0.353 61.643 62.100 -0.174 0.000 1.090 113 T CB 1.129 69.853 68.868 -0.240 0.000 1.383 113 T HN 0.898 nan 8.240 nan 0.000 0.484 114 N N 2.048 120.543 118.700 -0.342 0.000 2.203 114 N HA 0.120 4.860 4.740 -0.000 0.000 0.207 114 N C 0.657 176.203 175.510 0.060 0.000 1.130 114 N CA 0.081 53.027 53.050 -0.173 0.000 0.861 114 N CB -0.539 37.816 38.487 -0.221 0.000 1.005 114 N HN 0.806 nan 8.380 nan 0.000 0.507 115 Y N -0.364 120.038 120.300 0.169 0.000 3.299 115 Y HA -0.391 4.159 4.550 0.000 0.000 0.448 115 Y C 1.093 177.032 175.900 0.066 0.000 1.224 115 Y CA 1.822 60.067 58.100 0.241 0.000 2.431 115 Y CB -1.996 36.540 38.460 0.126 0.000 0.866 115 Y HN 0.524 nan 8.280 nan 0.000 0.499 116 N N -1.022 117.749 118.700 0.118 0.000 2.197 116 N HA 0.177 4.917 4.740 -0.000 0.000 0.201 116 N C 1.019 176.500 175.510 -0.047 0.000 1.148 116 N CA 0.911 53.944 53.050 -0.030 0.000 0.883 116 N CB 0.229 38.713 38.487 -0.006 0.000 1.012 116 N HN 0.624 nan 8.380 nan 0.000 0.507 117 Q N -1.117 118.693 119.800 0.016 0.000 2.577 117 Q HA 0.169 4.509 4.340 -0.000 0.000 0.242 117 Q C -0.608 175.600 176.000 0.347 0.000 0.818 117 Q CA 0.314 56.187 55.803 0.116 0.000 0.962 117 Q CB 0.689 29.521 28.738 0.156 0.000 1.272 117 Q HN 0.672 nan 8.270 nan 0.000 0.593 118 H N -1.875 117.435 119.070 0.401 0.000 2.990 118 H HA 0.857 5.413 4.556 0.000 0.000 0.343 118 H C -1.512 173.890 175.328 0.122 0.000 1.270 118 H CA -1.003 55.248 56.048 0.339 0.000 1.118 118 H CB 1.718 31.581 29.762 0.169 0.000 1.861 118 H HN 0.089 nan 8.280 nan 0.000 0.544 119 A N 1.345 124.219 122.820 0.090 0.000 2.594 119 A HA 0.573 4.893 4.320 -0.000 0.000 0.296 119 A C -1.511 176.047 177.584 -0.042 0.000 1.061 119 A CA -0.869 51.119 52.037 -0.081 0.000 0.689 119 A CB 1.473 20.208 19.000 -0.442 0.000 1.280 119 A HN 0.637 nan 8.150 nan 0.000 0.406 120 M N 2.065 121.647 119.600 -0.029 0.000 2.253 120 M HA 0.525 5.005 4.480 -0.000 0.000 0.314 120 M C -1.316 174.959 176.300 -0.042 0.000 1.019 120 M CA -0.696 54.588 55.300 -0.026 0.000 0.932 120 M CB 1.974 34.592 32.600 0.029 0.000 1.606 120 M HN 0.447 nan 8.290 nan 0.000 0.430 121 V N 3.691 123.568 119.914 -0.062 0.000 2.588 121 V HA 0.460 4.580 4.120 -0.000 0.000 0.304 121 V C -1.067 175.000 176.094 -0.046 0.000 1.042 121 V CA -0.755 61.469 62.300 -0.127 0.000 0.877 121 V CB 1.993 33.694 31.823 -0.204 0.000 0.996 121 V HN 0.712 nan 8.190 nan 0.000 0.425 122 F N 5.398 125.208 119.950 -0.233 0.000 2.408 122 F HA 0.774 5.301 4.527 -0.000 0.000 0.344 122 F C -0.935 174.647 175.800 -0.363 0.000 1.112 122 F CA -0.529 57.419 58.000 -0.086 0.000 1.096 122 F CB 0.789 39.805 39.000 0.027 0.000 1.129 122 F HN 0.363 nan 8.300 nan 0.000 0.486 123 F N 4.862 124.417 119.950 -0.658 0.000 2.522 123 F HA 0.547 5.074 4.527 0.000 0.000 0.324 123 F C -0.439 174.844 175.800 -0.861 0.000 1.077 123 F CA -0.950 56.681 58.000 -0.615 0.000 0.944 123 F CB 2.074 40.847 39.000 -0.379 0.000 1.175 123 F HN 0.336 nan 8.300 nan 0.000 0.468 124 K N 3.063 123.210 120.400 -0.422 0.000 2.513 124 K HA 0.545 4.865 4.320 -0.000 0.000 0.251 124 K C -1.688 174.788 176.600 -0.207 0.000 0.939 124 K CA -0.812 55.334 56.287 -0.236 0.000 0.793 124 K CB 2.017 34.482 32.500 -0.059 0.000 1.241 124 K HN 0.784 nan 8.250 nan 0.000 0.431 125 K N 0.724 121.085 120.400 -0.065 0.000 2.512 125 K HA 0.515 4.835 4.320 -0.000 0.000 0.263 125 K C -1.511 175.165 176.600 0.127 0.000 0.966 125 K CA -1.037 55.261 56.287 0.019 0.000 0.851 125 K CB 2.119 34.649 32.500 0.050 0.000 1.395 125 K HN 0.165 nan 8.250 nan 0.000 0.440 126 V N 1.411 121.403 119.914 0.131 0.000 2.378 126 V HA 0.425 4.545 4.120 -0.000 0.000 0.288 126 V C -0.902 175.288 176.094 0.160 0.000 1.016 126 V CA -0.541 61.829 62.300 0.117 0.000 0.840 126 V CB 1.144 33.007 31.823 0.067 0.000 0.994 126 V HN 0.829 nan 8.190 nan 0.000 0.431 127 S N 3.649 119.481 115.700 0.220 0.000 2.594 127 S HA 0.548 5.018 4.470 -0.000 0.000 0.296 127 S C -0.164 174.551 174.600 0.192 0.000 1.124 127 S CA -0.376 57.955 58.200 0.218 0.000 1.011 127 S CB 1.307 64.656 63.200 0.250 0.000 1.016 127 S HN 0.751 nan 8.310 nan 0.000 0.485 128 Q N 2.994 122.869 119.800 0.125 0.000 2.457 128 Q HA -0.230 4.109 4.340 -0.000 0.000 0.283 128 Q C 0.217 176.253 176.000 0.060 0.000 1.234 128 Q CA 1.409 57.266 55.803 0.089 0.000 0.877 128 Q CB -2.419 26.378 28.738 0.098 0.000 1.250 128 Q HN 1.005 nan 8.270 nan 0.000 0.481 129 N N -2.258 116.471 118.700 0.049 0.000 2.778 129 N HA -0.267 4.473 4.740 -0.000 0.000 0.249 129 N C -0.720 174.774 175.510 -0.027 0.000 1.069 129 N CA 1.292 54.351 53.050 0.016 0.000 0.831 129 N CB -0.375 38.119 38.487 0.011 0.000 1.142 129 N HN 0.423 nan 8.380 nan 0.000 0.573 130 R N 1.091 121.560 120.500 -0.053 0.000 2.393 130 R HA 0.321 4.661 4.340 -0.000 0.000 0.310 130 R C -0.371 175.711 176.300 -0.363 0.000 0.968 130 R CA -0.547 55.413 56.100 -0.232 0.000 0.867 130 R CB 1.449 31.564 30.300 -0.309 0.000 1.124 130 R HN 0.190 nan 8.270 nan 0.000 0.450 131 E N 3.210 123.202 120.200 -0.346 0.000 2.130 131 E HA 0.148 4.498 4.350 -0.000 0.000 0.284 131 E C -1.217 175.205 176.600 -0.298 0.000 1.018 131 E CA -0.351 55.922 56.400 -0.212 0.000 0.817 131 E CB 0.583 30.237 29.700 -0.078 0.000 1.078 131 E HN 0.400 nan 8.360 nan 0.000 0.396 132 Y N 3.859 124.194 120.300 0.058 0.000 2.446 132 Y HA 0.454 5.004 4.550 -0.000 0.000 0.338 132 Y C -0.250 175.704 175.900 0.089 0.000 1.055 132 Y CA -1.007 57.118 58.100 0.041 0.000 1.101 132 Y CB 1.152 39.596 38.460 -0.027 0.000 1.221 132 Y HN 0.423 nan 8.280 nan 0.000 0.460 133 F N 0.414 120.393 119.950 0.047 0.000 2.599 133 F HA 0.859 5.386 4.527 -0.000 0.000 0.311 133 F C -1.500 174.246 175.800 -0.091 0.000 1.076 133 F CA -1.480 56.444 58.000 -0.127 0.000 0.937 133 F CB 1.896 40.819 39.000 -0.129 0.000 1.282 133 F HN 0.440 nan 8.300 nan 0.000 0.460 134 K N 1.987 122.290 120.400 -0.162 0.000 2.532 134 K HA 0.804 5.124 4.320 -0.000 0.000 0.265 134 K C -2.214 174.461 176.600 0.125 0.000 0.948 134 K CA -0.908 55.319 56.287 -0.100 0.000 0.842 134 K CB 2.553 35.007 32.500 -0.077 0.000 1.392 134 K HN 0.657 nan 8.250 nan 0.000 0.436 135 I N 0.954 121.661 120.570 0.229 0.000 2.433 135 I HA 0.286 4.456 4.170 -0.000 0.000 0.292 135 I C -0.390 175.976 176.117 0.415 0.000 1.001 135 I CA -0.477 61.070 61.300 0.412 0.000 1.119 135 I CB 2.116 40.418 38.000 0.503 0.000 1.289 135 I HN 0.695 nan 8.210 nan 0.000 0.438 136 T N 6.344 121.059 114.554 0.269 0.000 2.794 136 T HA 0.565 4.915 4.350 -0.000 0.000 0.280 136 T C -0.943 173.565 174.700 -0.321 0.000 0.987 136 T CA -0.472 61.588 62.100 -0.066 0.000 0.993 136 T CB 0.573 69.302 68.868 -0.231 0.000 0.939 136 T HN 0.439 nan 8.240 nan 0.000 0.449 137 L N 7.134 127.993 121.223 -0.606 0.000 2.259 137 L HA 0.501 4.841 4.340 -0.000 0.000 0.288 137 L C -1.453 175.258 176.870 -0.264 0.000 1.051 137 L CA -0.439 54.032 54.840 -0.614 0.000 0.824 137 L CB -0.196 41.187 42.059 -1.126 0.000 1.206 137 L HN 0.560 nan 8.230 nan 0.000 0.429 138 Y N 3.223 123.450 120.300 -0.121 0.000 2.308 138 Y HA 0.666 5.216 4.550 -0.000 0.000 0.329 138 Y C 0.928 176.944 175.900 0.193 0.000 1.111 138 Y CA -0.816 57.264 58.100 -0.033 0.000 1.179 138 Y CB 1.754 39.959 38.460 -0.425 0.000 1.201 138 Y HN 0.676 nan 8.280 nan 0.000 0.483 139 G N 2.394 111.530 108.800 0.560 0.000 2.590 139 G HA2 0.431 4.391 3.960 -0.000 0.000 0.310 139 G HA3 0.431 4.391 3.960 -0.000 0.000 0.310 139 G C 0.263 175.479 174.900 0.528 0.000 1.347 139 G CA -0.742 44.659 45.100 0.502 0.000 0.963 139 G HN 0.579 nan 8.290 nan 0.000 0.494 140 R N 0.203 120.901 120.500 0.331 0.000 2.148 140 R HA 0.069 4.409 4.340 -0.000 0.000 0.223 140 R C 1.798 178.226 176.300 0.213 0.000 1.088 140 R CA 1.536 57.635 56.100 -0.002 0.000 0.985 140 R CB -0.080 30.111 30.300 -0.182 0.000 0.880 140 R HN 0.679 nan 8.270 nan 0.000 0.451 141 T N -3.371 111.320 114.554 0.229 0.000 2.949 141 T HA 0.317 4.667 4.350 -0.000 0.000 0.287 141 T C 0.619 175.310 174.700 -0.016 0.000 1.034 141 T CA -0.896 61.276 62.100 0.119 0.000 1.018 141 T CB 1.719 70.605 68.868 0.030 0.000 1.135 141 T HN -0.050 nan 8.240 nan 0.000 0.532 142 K N -0.095 120.083 120.400 -0.369 0.000 2.288 142 K HA 0.093 4.413 4.320 -0.000 0.000 0.201 142 K C 0.511 177.042 176.600 -0.116 0.000 1.048 142 K CA 0.738 56.795 56.287 -0.383 0.000 0.956 142 K CB 0.173 32.380 32.500 -0.488 0.000 0.746 142 K HN 0.527 nan 8.250 nan 0.000 0.461 143 E N 0.842 121.003 120.200 -0.066 0.000 2.195 143 E HA 0.391 4.741 4.350 -0.000 0.000 0.271 143 E C -0.636 175.979 176.600 0.025 0.000 0.923 143 E CA -0.429 55.961 56.400 -0.018 0.000 0.790 143 E CB 2.101 31.783 29.700 -0.030 0.000 1.155 143 E HN 0.018 nan 8.360 nan 0.000 0.402 144 L N 0.606 121.849 121.223 0.032 0.000 2.327 144 L HA 0.403 4.743 4.340 -0.000 0.000 0.258 144 L C 0.555 177.433 176.870 0.014 0.000 1.024 144 L CA -1.009 53.860 54.840 0.047 0.000 0.825 144 L CB 2.132 44.236 42.059 0.075 0.000 1.386 144 L HN 0.572 nan 8.230 nan 0.000 0.417 145 T N -2.638 111.924 114.554 0.014 0.000 2.856 145 T HA 0.070 4.420 4.350 -0.000 0.000 0.306 145 T C 1.017 175.706 174.700 -0.017 0.000 1.062 145 T CA -0.439 61.660 62.100 -0.002 0.000 1.083 145 T CB 1.099 69.969 68.868 0.003 0.000 0.984 145 T HN 0.546 nan 8.240 nan 0.000 0.542 146 S N 0.136 115.820 115.700 -0.026 0.000 2.402 146 S HA -0.102 4.368 4.470 -0.000 0.000 0.229 146 S C 1.891 176.486 174.600 -0.008 0.000 1.021 146 S CA 1.205 59.383 58.200 -0.036 0.000 0.974 146 S CB -0.475 62.703 63.200 -0.036 0.000 0.800 146 S HN 0.916 nan 8.310 nan 0.000 0.484 147 E N 1.035 121.233 120.200 -0.002 0.000 2.077 147 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 147 E C 1.874 178.481 176.600 0.012 0.000 0.989 147 E CA 0.998 57.401 56.400 0.006 0.000 0.800 147 E CB -0.135 29.565 29.700 -0.000 0.000 0.746 147 E HN 0.434 nan 8.360 nan 0.000 0.452 148 L N 0.365 121.582 121.223 -0.010 0.000 2.109 148 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 148 L C 2.579 179.509 176.870 0.100 0.000 1.086 148 L CA 1.073 55.899 54.840 -0.023 0.000 0.760 148 L CB -0.225 41.765 42.059 -0.116 0.000 0.910 148 L HN 0.041 nan 8.230 nan 0.000 0.437 149 K N -0.386 120.083 120.400 0.114 0.000 2.097 149 K HA -0.139 4.181 4.320 -0.000 0.000 0.205 149 K C 2.160 178.951 176.600 0.319 0.000 1.050 149 K CA 1.324 57.761 56.287 0.251 0.000 0.938 149 K CB -0.035 32.461 32.500 -0.006 0.000 0.718 149 K HN 0.127 nan 8.250 nan 0.000 0.442 150 E N 0.699 120.997 120.200 0.162 0.000 2.152 150 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 150 E C 1.630 178.327 176.600 0.162 0.000 0.983 150 E CA 1.027 57.515 56.400 0.147 0.000 0.818 150 E CB -0.417 29.328 29.700 0.075 0.000 0.758 150 E HN 0.364 nan 8.360 nan 0.000 0.467 151 N N -0.009 118.783 118.700 0.154 0.000 2.120 151 N HA -0.112 4.628 4.740 -0.000 0.000 0.188 151 N C 1.484 177.136 175.510 0.236 0.000 1.024 151 N CA 1.523 54.661 53.050 0.147 0.000 0.852 151 N CB -0.407 38.132 38.487 0.087 0.000 1.003 151 N HN 0.400 nan 8.380 nan 0.000 0.424 152 F N 0.484 120.526 119.950 0.154 0.000 2.186 152 F HA 0.035 4.562 4.527 -0.000 0.000 0.299 152 F C 1.925 177.860 175.800 0.226 0.000 1.090 152 F CA 0.980 59.105 58.000 0.207 0.000 1.307 152 F CB -0.115 39.002 39.000 0.195 0.000 1.019 152 F HN 0.033 nan 8.300 nan 0.000 0.489 153 I N 1.128 121.773 120.570 0.124 0.000 2.179 153 I HA -0.319 3.851 4.170 -0.000 0.000 0.242 153 I C 2.666 178.768 176.117 -0.025 0.000 1.088 153 I CA 1.883 63.185 61.300 0.004 0.000 1.357 153 I CB -0.541 37.566 38.000 0.179 0.000 1.051 153 I HN 0.196 nan 8.210 nan 0.000 0.409 154 R N 0.623 121.158 120.500 0.059 0.000 2.115 154 R HA -0.175 4.165 4.340 -0.000 0.000 0.226 154 R C 2.359 178.701 176.300 0.070 0.000 1.100 154 R CA 1.269 57.402 56.100 0.056 0.000 0.980 154 R CB -0.790 29.555 30.300 0.075 0.000 0.875 154 R HN 0.224 nan 8.270 nan 0.000 0.445 155 F N 2.016 121.933 119.950 -0.055 0.000 2.146 155 F HA -0.011 4.516 4.527 0.000 0.000 0.298 155 F C 1.950 177.698 175.800 -0.087 0.000 1.096 155 F CA 1.494 59.461 58.000 -0.056 0.000 1.275 155 F CB -0.298 38.692 39.000 -0.017 0.000 1.008 155 F HN -0.003 nan 8.300 nan 0.000 0.480 156 S N 0.328 115.857 115.700 -0.286 0.000 2.368 156 S HA -0.193 4.277 4.470 -0.000 0.000 0.225 156 S C 1.938 176.408 174.600 -0.217 0.000 1.030 156 S CA 1.440 59.430 58.200 -0.350 0.000 0.999 156 S CB -0.310 62.616 63.200 -0.456 0.000 0.844 156 S HN 0.384 nan 8.310 nan 0.000 0.459 157 K N 1.378 121.688 120.400 -0.150 0.000 2.097 157 K HA -0.050 4.270 4.320 -0.000 0.000 0.205 157 K C 2.524 179.063 176.600 -0.101 0.000 1.050 157 K CA 1.393 57.626 56.287 -0.090 0.000 0.938 157 K CB -0.249 32.224 32.500 -0.045 0.000 0.718 157 K HN 0.472 nan 8.250 nan 0.000 0.442 158 S N 0.988 116.610 115.700 -0.131 0.000 2.419 158 S HA -0.075 4.395 4.470 -0.000 0.000 0.233 158 S C 1.704 176.186 174.600 -0.197 0.000 1.016 158 S CA 0.812 58.933 58.200 -0.132 0.000 0.974 158 S CB -0.289 62.857 63.200 -0.090 0.000 0.786 158 S HN 0.222 nan 8.310 nan 0.000 0.492 159 L N 0.740 121.799 121.223 -0.272 0.000 2.592 159 L HA 0.357 4.697 4.340 -0.000 0.000 0.227 159 L C 1.748 178.545 176.870 -0.122 0.000 1.127 159 L CA 0.373 55.056 54.840 -0.263 0.000 0.884 159 L CB -0.378 41.489 42.059 -0.321 0.000 1.065 159 L HN 0.635 nan 8.230 nan 0.000 0.457 160 G N 0.246 109.001 108.800 -0.075 0.000 2.168 160 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.197 160 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.197 160 G C 0.018 174.912 174.900 -0.010 0.000 0.997 160 G CA -0.547 44.533 45.100 -0.034 0.000 0.658 160 G HN 0.164 nan 8.290 nan 0.000 0.513 161 L N 2.530 123.748 121.223 -0.007 0.000 2.292 161 L HA 0.503 4.843 4.340 -0.000 0.000 0.284 161 L C -1.374 175.476 176.870 -0.035 0.000 1.065 161 L CA -2.128 52.685 54.840 -0.045 0.000 0.806 161 L CB 1.328 43.363 42.059 -0.041 0.000 1.175 161 L HN -0.009 nan 8.230 nan 0.000 0.431 162 P HA 0.134 nan 4.420 nan 0.000 0.278 162 P C 0.061 177.401 177.300 0.067 0.000 1.266 162 P CA -0.476 62.644 63.100 0.033 0.000 0.807 162 P CB 1.045 32.779 31.700 0.058 0.000 1.094 163 E N 1.020 121.255 120.200 0.059 0.000 2.130 163 E HA -0.187 4.163 4.350 -0.000 0.000 0.196 163 E C 1.407 178.049 176.600 0.070 0.000 0.998 163 E CA 1.381 57.821 56.400 0.066 0.000 0.806 163 E CB -0.503 29.237 29.700 0.066 0.000 0.738 163 E HN 0.566 nan 8.360 nan 0.000 0.459 164 N N 0.320 119.063 118.700 0.072 0.000 2.571 164 N HA -0.154 4.586 4.740 -0.000 0.000 0.189 164 N C 0.950 176.428 175.510 -0.052 0.000 1.154 164 N CA 0.730 53.795 53.050 0.024 0.000 0.907 164 N CB -0.371 38.126 38.487 0.017 0.000 0.977 164 N HN 0.313 nan 8.380 nan 0.000 0.449 165 H N -0.329 118.724 119.070 -0.028 0.000 2.520 165 H HA 0.332 4.888 4.556 -0.000 0.000 0.284 165 H C -0.288 174.994 175.328 -0.077 0.000 1.037 165 H CA -0.249 55.765 56.048 -0.058 0.000 1.168 165 H CB 1.080 30.797 29.762 -0.076 0.000 1.497 165 H HN 0.210 nan 8.280 nan 0.000 0.547 166 I N 1.467 122.045 120.570 0.012 0.000 2.436 166 I HA 0.320 4.490 4.170 -0.000 0.000 0.289 166 I C -1.214 174.867 176.117 -0.061 0.000 1.010 166 I CA -0.661 60.607 61.300 -0.053 0.000 1.098 166 I CB 1.339 39.284 38.000 -0.093 0.000 1.266 166 I HN -0.276 nan 8.210 nan 0.000 0.434 167 V N 7.418 127.255 119.914 -0.130 0.000 2.769 167 V HA 0.486 4.606 4.120 -0.000 0.000 0.312 167 V C -1.011 174.907 176.094 -0.292 0.000 1.061 167 V CA -0.504 61.743 62.300 -0.088 0.000 0.931 167 V CB 2.085 33.901 31.823 -0.011 0.000 1.010 167 V HN 0.516 nan 8.190 nan 0.000 0.433 168 F N 3.495 123.511 119.950 0.111 0.000 2.443 168 F HA 0.485 5.012 4.527 -0.000 0.000 0.369 168 F C -2.154 173.685 175.800 0.065 0.000 1.090 168 F CA -2.129 55.921 58.000 0.085 0.000 1.129 168 F CB 1.219 40.267 39.000 0.079 0.000 1.367 168 F HN 0.300 nan 8.300 nan 0.000 0.465 169 P HA -0.070 nan 4.420 nan 0.000 0.265 169 P C -0.298 177.084 177.300 0.137 0.000 1.187 169 P CA -0.005 63.183 63.100 0.147 0.000 0.766 169 P CB 0.906 32.689 31.700 0.139 0.000 0.820 170 V N 5.840 125.825 119.914 0.118 0.000 2.508 170 V HA 0.199 4.319 4.120 -0.000 0.000 0.281 170 V C -2.099 174.038 176.094 0.072 0.000 1.041 170 V CA -2.188 60.165 62.300 0.088 0.000 1.016 170 V CB 0.358 32.228 31.823 0.078 0.000 0.984 170 V HN 0.493 nan 8.190 nan 0.000 0.478 171 P HA 0.183 nan 4.420 nan 0.000 0.264 171 P C -0.426 176.878 177.300 0.007 0.000 1.183 171 P CA 0.535 63.632 63.100 -0.005 0.000 0.763 171 P CB 0.221 31.891 31.700 -0.050 0.000 0.807 172 I N -0.934 119.639 120.570 0.005 0.000 3.239 172 I HA 0.524 4.694 4.170 -0.000 0.000 0.314 172 I C -0.114 175.976 176.117 -0.044 0.000 1.126 172 I CA -0.833 60.464 61.300 -0.006 0.000 0.973 172 I CB 2.348 40.368 38.000 0.035 0.000 1.252 172 I HN -0.012 nan 8.210 nan 0.000 0.463 173 D N 0.268 120.618 120.400 -0.084 0.000 2.423 173 D HA 0.077 4.717 4.640 -0.000 0.000 0.212 173 D C 0.109 176.328 176.300 -0.135 0.000 1.060 173 D CA 0.623 54.570 54.000 -0.089 0.000 0.872 173 D CB 0.318 41.068 40.800 -0.084 0.000 1.012 173 D HN 0.527 nan 8.370 nan 0.000 0.503 174 Q N -0.289 119.345 119.800 -0.277 0.000 2.337 174 Q HA 0.149 4.489 4.340 -0.000 0.000 0.270 174 Q C 0.984 176.851 176.000 -0.221 0.000 1.002 174 Q CA 0.143 55.688 55.803 -0.429 0.000 0.888 174 Q CB 0.822 28.833 28.738 -1.211 0.000 1.222 174 Q HN 0.165 nan 8.270 nan 0.000 0.400 175 c N 0.739 119.267 118.600 -0.120 0.000 5.878 175 c HA -0.252 4.318 4.570 -0.000 0.000 0.327 175 c C 1.520 175.617 174.090 0.011 0.000 2.421 175 c CA 0.673 56.986 56.329 -0.027 0.000 2.184 175 c CB -1.718 40.788 42.510 -0.007 0.000 3.220 175 c HN 0.900 nan 8.230 nan 0.000 0.271 176 I N 1.168 121.762 120.570 0.040 0.000 3.427 176 I HA 0.059 4.229 4.170 -0.000 0.000 0.288 176 I C 1.506 177.716 176.117 0.154 0.000 1.249 176 I CA 1.436 62.806 61.300 0.117 0.000 1.421 176 I CB -0.386 37.738 38.000 0.207 0.000 1.086 176 I HN 0.310 nan 8.210 nan 0.000 0.448 177 D N 0.573 121.029 120.400 0.094 0.000 2.340 177 D HA 0.097 4.737 4.640 -0.000 0.000 0.220 177 D C 1.334 177.661 176.300 0.044 0.000 1.039 177 D CA 0.265 54.317 54.000 0.087 0.000 0.866 177 D CB -0.137 40.685 40.800 0.037 0.000 0.913 177 D HN 0.242 nan 8.370 nan 0.000 0.523 178 G N 0.000 108.818 108.800 0.031 0.000 5.446 178 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 178 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 178 G CA 0.000 45.111 45.100 0.018 0.000 0.502 178 G HN 0.000 nan 8.290 nan 0.000 0.925