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 2x17_1_1 DATA FIRST_RESID 1 DATA SEQUENCE MLSERMLKAL NDQLNRELYS AYLYFAMAAY FEDLGLEGFA NWMKAQAEEE DATA SEQUENCE IGHALRFYNY IYDRNGRVEL DEIPKPPKEW ESPLKAFEAA YEHEKFISKS DATA SEQUENCE IYELAALAEE EKDYSTRAFL EWFINEQVEE EASVKKILDK LKFAKDSPQI DATA SEQUENCE LFMLDKELSA RAPKLPGLLM QG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.271 176.300 -0.048 0.000 1.140 1 M CA 0.000 55.262 55.300 -0.063 0.000 0.988 1 M CB 0.000 32.566 32.600 -0.057 0.000 1.302 2 L N 2.091 123.275 121.223 -0.066 0.000 2.418 2 L HA 0.575 4.914 4.340 -0.002 0.000 0.265 2 L C 0.919 177.771 176.870 -0.030 0.000 1.143 2 L CA -0.438 54.378 54.840 -0.040 0.000 0.809 2 L CB 1.326 43.353 42.059 -0.053 0.000 1.124 2 L HN 0.914 nan 8.230 nan 0.000 0.456 3 S N -0.370 115.322 115.700 -0.013 0.000 2.603 3 S HA 0.058 4.527 4.470 -0.002 0.000 0.268 3 S C 0.847 175.435 174.600 -0.020 0.000 1.317 3 S CA -0.520 57.671 58.200 -0.013 0.000 1.012 3 S CB 1.190 64.387 63.200 -0.005 0.000 0.926 3 S HN 0.778 nan 8.310 nan 0.000 0.539 4 E N 0.940 121.128 120.200 -0.021 0.000 2.118 4 E HA -0.253 4.095 4.350 -0.002 0.000 0.195 4 E C 2.201 178.788 176.600 -0.021 0.000 0.992 4 E CA 1.251 57.637 56.400 -0.024 0.000 0.804 4 E CB -0.100 29.587 29.700 -0.021 0.000 0.741 4 E HN 0.789 nan 8.360 nan 0.000 0.458 5 R N -0.141 120.351 120.500 -0.014 0.000 2.092 5 R HA -0.152 4.187 4.340 -0.002 0.000 0.231 5 R C 2.319 178.615 176.300 -0.007 0.000 1.119 5 R CA 1.530 57.624 56.100 -0.011 0.000 0.970 5 R CB -0.202 30.093 30.300 -0.008 0.000 0.864 5 R HN 0.150 nan 8.270 nan 0.000 0.440 6 M N 0.572 120.172 119.600 -0.001 0.000 2.156 6 M HA -0.041 4.438 4.480 -0.002 0.000 0.264 6 M C 1.871 178.178 176.300 0.012 0.000 1.067 6 M CA 1.296 56.605 55.300 0.016 0.000 1.131 6 M CB -0.374 32.244 32.600 0.031 0.000 1.368 6 M HN 0.295 nan 8.290 nan 0.000 0.416 7 L N 0.235 121.449 121.223 -0.014 0.000 2.079 7 L HA -0.194 4.145 4.340 -0.002 0.000 0.210 7 L C 2.273 179.120 176.870 -0.039 0.000 1.081 7 L CA 1.994 56.811 54.840 -0.038 0.000 0.752 7 L CB -0.808 41.212 42.059 -0.066 0.000 0.896 7 L HN 0.414 nan 8.230 nan 0.000 0.433 8 K N -0.959 119.421 120.400 -0.033 0.000 2.097 8 K HA -0.104 4.215 4.320 -0.002 0.000 0.205 8 K C 1.967 178.544 176.600 -0.039 0.000 1.050 8 K CA 1.088 57.354 56.287 -0.036 0.000 0.938 8 K CB -0.152 32.331 32.500 -0.030 0.000 0.718 8 K HN 0.443 nan 8.250 nan 0.000 0.442 9 A N 1.027 123.830 122.820 -0.028 0.000 1.969 9 A HA -0.070 4.248 4.320 -0.002 0.000 0.218 9 A C 2.014 179.565 177.584 -0.055 0.000 1.169 9 A CA 1.005 53.020 52.037 -0.036 0.000 0.635 9 A CB -0.387 18.605 19.000 -0.013 0.000 0.810 9 A HN 0.279 nan 8.150 nan 0.000 0.445 10 L N -0.517 120.700 121.223 -0.010 0.000 2.109 10 L HA -0.113 4.226 4.340 -0.002 0.000 0.207 10 L C 2.265 179.081 176.870 -0.090 0.000 1.086 10 L CA 0.814 55.664 54.840 0.016 0.000 0.760 10 L CB -0.519 41.635 42.059 0.158 0.000 0.910 10 L HN 0.367 nan 8.230 nan 0.000 0.437 11 N N 0.088 118.748 118.700 -0.067 0.000 2.188 11 N HA -0.173 4.566 4.740 -0.002 0.000 0.184 11 N C 1.324 176.774 175.510 -0.099 0.000 1.018 11 N CA 1.301 54.308 53.050 -0.071 0.000 0.858 11 N CB -0.113 38.342 38.487 -0.055 0.000 0.989 11 N HN 0.313 nan 8.380 nan 0.000 0.426 12 D N 0.546 120.879 120.400 -0.112 0.000 2.117 12 D HA -0.129 4.510 4.640 -0.002 0.000 0.198 12 D C 1.956 178.147 176.300 -0.182 0.000 0.982 12 D CA 0.872 54.804 54.000 -0.113 0.000 0.828 12 D CB -0.179 40.567 40.800 -0.091 0.000 0.967 12 D HN 0.186 nan 8.370 nan 0.000 0.464 13 Q N 0.515 120.123 119.800 -0.321 0.000 2.119 13 Q HA -0.011 4.328 4.340 -0.002 0.000 0.201 13 Q C 2.125 177.766 176.000 -0.598 0.000 0.972 13 Q CA 0.661 56.142 55.803 -0.537 0.000 0.847 13 Q CB -0.437 27.793 28.738 -0.847 0.000 0.903 13 Q HN 0.306 nan 8.270 nan 0.000 0.433 14 L N 0.434 121.346 121.223 -0.519 0.000 2.042 14 L HA -0.224 4.115 4.340 -0.002 0.000 0.210 14 L C 2.255 179.092 176.870 -0.056 0.000 1.076 14 L CA 1.803 56.515 54.840 -0.214 0.000 0.749 14 L CB -0.438 41.604 42.059 -0.028 0.000 0.893 14 L HN 0.445 nan 8.230 nan 0.000 0.432 15 N N -0.164 118.502 118.700 -0.056 0.000 2.188 15 N HA -0.205 4.534 4.740 -0.002 0.000 0.184 15 N C 1.952 177.503 175.510 0.069 0.000 1.018 15 N CA 1.013 54.071 53.050 0.014 0.000 0.858 15 N CB 0.049 38.535 38.487 -0.001 0.000 0.989 15 N HN 0.378 nan 8.380 nan 0.000 0.426 16 R N 0.532 121.044 120.500 0.020 0.000 2.081 16 R HA -0.034 4.305 4.340 -0.002 0.000 0.235 16 R C 1.862 178.280 176.300 0.195 0.000 1.131 16 R CA 0.958 57.127 56.100 0.115 0.000 0.960 16 R CB -0.046 30.239 30.300 -0.025 0.000 0.856 16 R HN 0.298 nan 8.270 nan 0.000 0.436 17 E N 0.782 121.046 120.200 0.106 0.000 2.150 17 E HA -0.143 4.206 4.350 -0.002 0.000 0.193 17 E C 2.094 178.836 176.600 0.235 0.000 0.985 17 E CA 0.864 57.393 56.400 0.215 0.000 0.814 17 E CB -0.053 29.801 29.700 0.257 0.000 0.752 17 E HN 0.359 nan 8.360 nan 0.000 0.466 18 L N -0.152 121.183 121.223 0.186 0.000 2.156 18 L HA -0.155 4.184 4.340 -0.002 0.000 0.208 18 L C 2.492 179.483 176.870 0.200 0.000 1.095 18 L CA 0.840 55.776 54.840 0.161 0.000 0.770 18 L CB -0.354 41.769 42.059 0.106 0.000 0.914 18 L HN 0.111 nan 8.230 nan 0.000 0.439 19 Y N 0.131 120.511 120.300 0.134 0.000 2.263 19 Y HA -0.199 4.350 4.550 -0.002 0.000 0.292 19 Y C 2.675 178.659 175.900 0.141 0.000 1.130 19 Y CA 1.377 59.575 58.100 0.164 0.000 1.179 19 Y CB -0.130 38.428 38.460 0.163 0.000 0.998 19 Y HN 0.053 nan 8.280 nan 0.000 0.532 20 S N 0.547 116.321 115.700 0.124 0.000 2.370 20 S HA -0.252 4.217 4.470 -0.002 0.000 0.226 20 S C 2.302 176.822 174.600 -0.132 0.000 1.033 20 S CA 1.232 59.414 58.200 -0.030 0.000 1.011 20 S CB -0.882 62.522 63.200 0.340 0.000 0.852 20 S HN 0.648 nan 8.310 nan 0.000 0.457 21 A N 0.109 122.992 122.820 0.106 0.000 1.908 21 A HA -0.139 4.180 4.320 -0.002 0.000 0.218 21 A C 1.941 179.630 177.584 0.174 0.000 1.181 21 A CA 1.458 53.595 52.037 0.166 0.000 0.627 21 A CB -0.878 18.210 19.000 0.148 0.000 0.818 21 A HN 0.640 nan 8.150 nan 0.000 0.445 22 Y N -1.119 119.141 120.300 -0.067 0.000 2.337 22 Y HA -0.039 4.510 4.550 -0.002 0.000 0.293 22 Y C 2.093 177.912 175.900 -0.134 0.000 1.123 22 Y CA 0.928 59.016 58.100 -0.021 0.000 1.201 22 Y CB 0.111 38.564 38.460 -0.012 0.000 1.011 22 Y HN 0.333 nan 8.280 nan 0.000 0.545 23 L N -0.775 120.176 121.223 -0.454 0.000 2.072 23 L HA -0.196 4.143 4.340 -0.002 0.000 0.205 23 L C 1.560 178.254 176.870 -0.292 0.000 1.079 23 L CA 1.834 56.325 54.840 -0.581 0.000 0.752 23 L CB -0.947 40.480 42.059 -1.052 0.000 0.906 23 L HN 0.162 nan 8.230 nan 0.000 0.436 24 Y N -1.738 118.527 120.300 -0.059 0.000 2.439 24 Y HA -0.110 4.439 4.550 -0.002 0.000 0.292 24 Y C 2.277 178.260 175.900 0.138 0.000 1.130 24 Y CA 0.781 58.902 58.100 0.036 0.000 1.254 24 Y CB -0.948 37.560 38.460 0.081 0.000 1.000 24 Y HN 0.229 nan 8.280 nan 0.000 0.554 25 F N 0.006 120.007 119.950 0.085 0.000 2.325 25 F HA -0.038 4.488 4.527 -0.002 0.000 0.299 25 F C 2.232 178.026 175.800 -0.010 0.000 1.090 25 F CA 0.759 58.786 58.000 0.045 0.000 1.392 25 F CB 0.079 39.092 39.000 0.022 0.000 1.053 25 F HN 0.006 nan 8.300 nan 0.000 0.521 26 A N 0.328 123.078 122.820 -0.117 0.000 1.930 26 A HA -0.113 4.206 4.320 -0.002 0.000 0.215 26 A C 2.161 179.796 177.584 0.085 0.000 1.176 26 A CA 1.299 53.260 52.037 -0.127 0.000 0.632 26 A CB -0.561 18.383 19.000 -0.093 0.000 0.819 26 A HN 0.447 nan 8.150 nan 0.000 0.445 27 M N -0.521 119.134 119.600 0.093 0.000 2.175 27 M HA -0.090 4.389 4.480 -0.002 0.000 0.264 27 M C 2.523 178.933 176.300 0.184 0.000 1.063 27 M CA 1.236 56.536 55.300 0.000 0.000 1.119 27 M CB -0.421 32.109 32.600 -0.116 0.000 1.377 27 M HN 0.470 nan 8.290 nan 0.000 0.415 28 A N 0.650 123.611 122.820 0.235 0.000 1.940 28 A HA -0.092 4.227 4.320 -0.002 0.000 0.219 28 A C 2.364 180.024 177.584 0.127 0.000 1.176 28 A CA 2.007 54.203 52.037 0.266 0.000 0.631 28 A CB -0.846 18.292 19.000 0.231 0.000 0.814 28 A HN 0.503 nan 8.150 nan 0.000 0.446 29 A N -1.661 121.137 122.820 -0.037 0.000 1.969 29 A HA -0.042 4.277 4.320 -0.002 0.000 0.218 29 A C 2.109 179.717 177.584 0.039 0.000 1.169 29 A CA 1.568 53.563 52.037 -0.070 0.000 0.635 29 A CB -0.710 18.172 19.000 -0.198 0.000 0.810 29 A HN 0.758 nan 8.150 nan 0.000 0.445 30 Y N -0.474 119.793 120.300 -0.054 0.000 2.200 30 Y HA -0.152 4.397 4.550 -0.002 0.000 0.290 30 Y C 1.730 177.551 175.900 -0.132 0.000 1.137 30 Y CA 1.536 59.576 58.100 -0.100 0.000 1.163 30 Y CB -0.473 37.933 38.460 -0.091 0.000 0.988 30 Y HN 0.250 nan 8.280 nan 0.000 0.518 31 F N 0.493 120.367 119.950 -0.126 0.000 2.259 31 F HA -0.011 4.515 4.527 -0.002 0.000 0.298 31 F C 2.402 178.136 175.800 -0.109 0.000 1.088 31 F CA 1.480 59.359 58.000 -0.202 0.000 1.358 31 F CB -0.765 38.249 39.000 0.023 0.000 1.040 31 F HN 0.062 nan 8.300 nan 0.000 0.505 32 E N 0.461 120.739 120.200 0.130 0.000 2.110 32 E HA -0.229 4.120 4.350 -0.002 0.000 0.193 32 E C 1.762 178.376 176.600 0.023 0.000 0.988 32 E CA 1.416 57.864 56.400 0.079 0.000 0.804 32 E CB -0.260 29.479 29.700 0.065 0.000 0.745 32 E HN 0.299 nan 8.360 nan 0.000 0.458 33 D N -0.642 119.745 120.400 -0.022 0.000 2.144 33 D HA -0.109 4.530 4.640 -0.002 0.000 0.200 33 D C 1.525 177.792 176.300 -0.055 0.000 0.978 33 D CA 0.854 54.832 54.000 -0.036 0.000 0.833 33 D CB 0.007 40.786 40.800 -0.035 0.000 0.961 33 D HN 0.242 nan 8.370 nan 0.000 0.470 34 L N -0.924 120.231 121.223 -0.114 0.000 2.610 34 L HA 0.210 4.549 4.340 -0.002 0.000 0.232 34 L C 1.637 178.500 176.870 -0.012 0.000 1.149 34 L CA 0.519 55.303 54.840 -0.093 0.000 0.872 34 L CB -0.145 41.803 42.059 -0.186 0.000 0.992 34 L HN 0.319 nan 8.230 nan 0.000 0.447 35 G N 0.476 109.286 108.800 0.016 0.000 2.136 35 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.242 35 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.242 35 G C 0.192 175.134 174.900 0.071 0.000 0.989 35 G CA -0.232 44.896 45.100 0.047 0.000 0.682 35 G HN 0.259 nan 8.290 nan 0.000 0.522 36 L N 0.817 122.094 121.223 0.090 0.000 2.389 36 L HA 0.336 4.675 4.340 -0.002 0.000 0.265 36 L C 1.528 178.486 176.870 0.146 0.000 1.167 36 L CA -0.413 54.505 54.840 0.129 0.000 1.045 36 L CB 0.417 42.562 42.059 0.143 0.000 1.351 36 L HN 0.241 nan 8.230 nan 0.000 0.419 37 E N 1.697 121.951 120.200 0.089 0.000 2.274 37 E HA -0.113 4.235 4.350 -0.002 0.000 0.194 37 E C 1.946 178.581 176.600 0.059 0.000 0.996 37 E CA 0.889 57.335 56.400 0.077 0.000 0.840 37 E CB 0.271 29.999 29.700 0.046 0.000 0.772 37 E HN 0.875 nan 8.360 nan 0.000 0.491 38 G N 0.750 109.559 108.800 0.015 0.000 2.404 38 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.214 38 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.214 38 G C 1.210 176.061 174.900 -0.081 0.000 1.189 38 G CA 0.147 45.205 45.100 -0.071 0.000 0.789 38 G HN 0.131 nan 8.290 nan 0.000 0.533 39 F N 1.908 121.741 119.950 -0.195 0.000 2.161 39 F HA -0.017 4.509 4.527 -0.002 0.000 0.300 39 F C 3.055 178.804 175.800 -0.086 0.000 1.089 39 F CA 1.082 58.853 58.000 -0.382 0.000 1.282 39 F CB -0.160 38.169 39.000 -1.117 0.000 1.010 39 F HN 0.242 nan 8.300 nan 0.000 0.485 40 A N 0.215 123.180 122.820 0.242 0.000 1.858 40 A HA -0.202 4.117 4.320 -0.002 0.000 0.216 40 A C 2.026 179.757 177.584 0.245 0.000 1.190 40 A CA 2.009 54.227 52.037 0.301 0.000 0.617 40 A CB -0.809 18.334 19.000 0.239 0.000 0.827 40 A HN 0.328 nan 8.150 nan 0.000 0.443 41 N N -1.667 117.139 118.700 0.175 0.000 2.309 41 N HA -0.146 4.593 4.740 -0.002 0.000 0.182 41 N C 1.277 176.870 175.510 0.138 0.000 1.018 41 N CA 1.107 54.237 53.050 0.133 0.000 0.876 41 N CB -0.484 38.051 38.487 0.079 0.000 0.972 41 N HN 0.763 nan 8.380 nan 0.000 0.434 42 W N 0.880 122.167 121.300 -0.022 0.000 2.381 42 W HA -0.033 4.627 4.660 -0.001 0.000 0.301 42 W C 1.898 178.415 176.519 -0.004 0.000 1.205 42 W CA 0.986 58.304 57.345 -0.044 0.000 1.285 42 W CB 0.024 29.418 29.460 -0.111 0.000 1.133 42 W HN -0.056 nan 8.180 nan 0.000 0.521 43 M N 0.444 120.291 119.600 0.413 0.000 2.254 43 M HA -0.128 4.351 4.480 -0.002 0.000 0.265 43 M C 1.745 178.155 176.300 0.185 0.000 1.066 43 M CA 1.621 57.114 55.300 0.322 0.000 1.123 43 M CB -1.188 31.669 32.600 0.428 0.000 1.388 43 M HN 0.040 nan 8.290 nan 0.000 0.425 44 K N -0.022 120.489 120.400 0.185 0.000 2.097 44 K HA -0.023 4.296 4.320 -0.002 0.000 0.205 44 K C 2.073 178.690 176.600 0.028 0.000 1.050 44 K CA 1.366 57.753 56.287 0.167 0.000 0.938 44 K CB -0.195 32.413 32.500 0.181 0.000 0.718 44 K HN 0.261 nan 8.250 nan 0.000 0.442 45 A N 1.097 123.874 122.820 -0.072 0.000 1.930 45 A HA -0.204 4.115 4.320 -0.002 0.000 0.217 45 A C 2.152 179.591 177.584 -0.240 0.000 1.175 45 A CA 1.395 53.330 52.037 -0.171 0.000 0.627 45 A CB -0.363 18.485 19.000 -0.253 0.000 0.815 45 A HN 0.187 nan 8.150 nan 0.000 0.443 46 Q N -0.002 119.588 119.800 -0.350 0.000 2.119 46 Q HA 0.043 4.382 4.340 -0.002 0.000 0.201 46 Q C 1.985 177.951 176.000 -0.057 0.000 0.972 46 Q CA 1.884 57.472 55.803 -0.357 0.000 0.847 46 Q CB -0.635 27.717 28.738 -0.644 0.000 0.903 46 Q HN 0.536 nan 8.270 nan 0.000 0.433 47 A N 0.353 123.209 122.820 0.061 0.000 1.933 47 A HA -0.202 4.117 4.320 -0.002 0.000 0.218 47 A C 1.904 179.524 177.584 0.060 0.000 1.175 47 A CA 1.627 53.763 52.037 0.165 0.000 0.628 47 A CB -0.515 18.601 19.000 0.194 0.000 0.814 47 A HN 0.542 nan 8.150 nan 0.000 0.444 48 E N -0.424 119.769 120.200 -0.013 0.000 2.106 48 E HA -0.153 4.196 4.350 -0.002 0.000 0.192 48 E C 1.845 178.398 176.600 -0.078 0.000 0.984 48 E CA 0.945 57.316 56.400 -0.048 0.000 0.806 48 E CB -0.083 29.579 29.700 -0.064 0.000 0.750 48 E HN 0.541 nan 8.360 nan 0.000 0.458 49 E N 0.798 120.934 120.200 -0.107 0.000 2.150 49 E HA -0.165 4.184 4.350 -0.002 0.000 0.193 49 E C 1.873 178.221 176.600 -0.420 0.000 0.985 49 E CA 0.767 57.036 56.400 -0.218 0.000 0.814 49 E CB 0.048 29.657 29.700 -0.151 0.000 0.752 49 E HN 0.289 nan 8.360 nan 0.000 0.466 50 E N 0.545 120.702 120.200 -0.072 0.000 2.107 50 E HA -0.063 4.286 4.350 -0.002 0.000 0.191 50 E C 2.332 179.009 176.600 0.128 0.000 0.982 50 E CA 0.341 56.840 56.400 0.164 0.000 0.809 50 E CB -0.217 29.679 29.700 0.327 0.000 0.756 50 E HN 0.345 nan 8.360 nan 0.000 0.459 51 I N 1.024 121.625 120.570 0.052 0.000 2.286 51 I HA -0.177 3.992 4.170 -0.002 0.000 0.248 51 I C 2.457 178.597 176.117 0.038 0.000 1.115 51 I CA 1.277 62.605 61.300 0.047 0.000 1.392 51 I CB -0.524 37.476 38.000 -0.000 0.000 1.065 51 I HN 0.101 nan 8.210 nan 0.000 0.418 52 G N -0.054 108.722 108.800 -0.041 0.000 2.422 52 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.218 52 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.218 52 G C 1.353 176.309 174.900 0.094 0.000 1.146 52 G CA 0.790 45.867 45.100 -0.038 0.000 0.769 52 G HN 0.463 nan 8.290 nan 0.000 0.547 53 H N 0.462 119.704 119.070 0.288 0.000 2.389 53 H HA 0.136 4.691 4.556 -0.002 0.000 0.299 53 H C 2.929 178.584 175.328 0.546 0.000 1.081 53 H CA 0.693 57.048 56.048 0.512 0.000 1.345 53 H CB 0.098 30.251 29.762 0.652 0.000 1.393 53 H HN 0.425 nan 8.280 nan 0.000 0.520 54 A N 1.012 124.123 122.820 0.485 0.000 1.933 54 A HA -0.128 4.190 4.320 -0.002 0.000 0.218 54 A C 2.256 180.068 177.584 0.380 0.000 1.175 54 A CA 1.198 53.471 52.037 0.395 0.000 0.628 54 A CB -0.676 18.464 19.000 0.234 0.000 0.814 54 A HN 0.305 nan 8.150 nan 0.000 0.444 55 L N -1.250 120.129 121.223 0.259 0.000 2.201 55 L HA -0.119 4.220 4.340 -0.002 0.000 0.212 55 L C 2.784 179.832 176.870 0.296 0.000 1.105 55 L CA 0.976 55.931 54.840 0.193 0.000 0.775 55 L CB -0.340 41.744 42.059 0.042 0.000 0.913 55 L HN 0.337 nan 8.230 nan 0.000 0.440 56 R N -0.966 119.721 120.500 0.311 0.000 2.090 56 R HA -0.093 4.246 4.340 -0.002 0.000 0.228 56 R C 2.242 178.764 176.300 0.370 0.000 1.110 56 R CA 1.253 57.521 56.100 0.279 0.000 0.973 56 R CB -0.255 30.158 30.300 0.190 0.000 0.869 56 R HN 0.189 nan 8.270 nan 0.000 0.440 57 F N -0.642 119.579 119.950 0.451 0.000 2.146 57 F HA -0.202 4.324 4.527 -0.002 0.000 0.298 57 F C 2.271 178.201 175.800 0.217 0.000 1.096 57 F CA 1.218 59.416 58.000 0.329 0.000 1.275 57 F CB -0.654 38.472 39.000 0.211 0.000 1.008 57 F HN 0.013 nan 8.300 nan 0.000 0.480 58 Y N 1.465 121.955 120.300 0.317 0.000 2.114 58 Y HA -0.306 4.243 4.550 -0.002 0.000 0.282 58 Y C 2.238 178.276 175.900 0.229 0.000 1.165 58 Y CA 1.956 60.197 58.100 0.234 0.000 1.148 58 Y CB -0.704 37.889 38.460 0.222 0.000 0.972 58 Y HN -0.040 nan 8.280 nan 0.000 0.504 59 N N -0.855 118.101 118.700 0.427 0.000 2.188 59 N HA -0.208 4.531 4.740 -0.002 0.000 0.184 59 N C 1.725 177.284 175.510 0.081 0.000 1.018 59 N CA 1.559 54.768 53.050 0.265 0.000 0.858 59 N CB -0.951 37.673 38.487 0.228 0.000 0.989 59 N HN 0.557 nan 8.380 nan 0.000 0.426 60 Y N 1.531 121.747 120.300 -0.140 0.000 2.200 60 Y HA 0.015 4.564 4.550 -0.002 0.000 0.290 60 Y C 2.146 177.858 175.900 -0.314 0.000 1.137 60 Y CA 1.053 58.918 58.100 -0.391 0.000 1.163 60 Y CB -0.354 37.427 38.460 -1.131 0.000 0.988 60 Y HN -0.067 nan 8.280 nan 0.000 0.518 61 I N -0.874 119.512 120.570 -0.307 0.000 2.163 61 I HA -0.384 3.785 4.170 -0.002 0.000 0.243 61 I C 1.732 177.554 176.117 -0.492 0.000 1.085 61 I CA 1.707 62.755 61.300 -0.420 0.000 1.347 61 I CB -0.527 37.253 38.000 -0.367 0.000 1.044 61 I HN 0.187 nan 8.210 nan 0.000 0.408 62 Y N 0.478 120.590 120.300 -0.313 0.000 2.373 62 Y HA -0.188 4.361 4.550 -0.002 0.000 0.293 62 Y C 2.197 177.956 175.900 -0.235 0.000 1.129 62 Y CA 0.966 58.905 58.100 -0.268 0.000 1.226 62 Y CB -0.445 37.846 38.460 -0.281 0.000 1.000 62 Y HN 0.182 nan 8.280 nan 0.000 0.549 63 D N -0.464 119.849 120.400 -0.146 0.000 2.219 63 D HA -0.073 4.566 4.640 -0.002 0.000 0.205 63 D C 1.438 177.584 176.300 -0.256 0.000 0.970 63 D CA 0.882 54.777 54.000 -0.176 0.000 0.851 63 D CB 0.035 40.727 40.800 -0.181 0.000 0.943 63 D HN 0.145 nan 8.370 nan 0.000 0.488 64 R N 0.684 120.941 120.500 -0.406 0.000 2.480 64 R HA 0.098 4.437 4.340 -0.002 0.000 0.277 64 R C 0.090 176.250 176.300 -0.234 0.000 1.008 64 R CA -0.328 55.555 56.100 -0.362 0.000 1.090 64 R CB -0.808 29.160 30.300 -0.554 0.000 1.234 64 R HN 0.002 nan 8.270 nan 0.000 0.549 65 N N 0.207 118.800 118.700 -0.177 0.000 2.735 65 N HA -0.157 4.582 4.740 -0.002 0.000 0.248 65 N C -0.036 175.382 175.510 -0.153 0.000 1.083 65 N CA 1.048 54.029 53.050 -0.114 0.000 0.703 65 N CB -0.757 37.683 38.487 -0.078 0.000 1.005 65 N HN 0.506 nan 8.380 nan 0.000 0.550 66 G N -0.401 108.243 108.800 -0.259 0.000 2.671 66 G HA2 0.683 4.642 3.960 -0.002 0.000 0.275 66 G HA3 0.683 4.642 3.960 -0.002 0.000 0.275 66 G C -0.625 174.009 174.900 -0.445 0.000 1.368 66 G CA -0.492 44.423 45.100 -0.307 0.000 1.044 66 G HN 0.376 nan 8.290 nan 0.000 0.543 67 R N -1.042 119.205 120.500 -0.422 0.000 2.538 67 R HA 0.492 4.831 4.340 -0.002 0.000 0.292 67 R C -1.267 174.798 176.300 -0.392 0.000 1.008 67 R CA -0.498 55.350 56.100 -0.420 0.000 0.896 67 R CB 1.638 31.843 30.300 -0.158 0.000 1.187 67 R HN 0.323 nan 8.270 nan 0.000 0.440 68 V N 4.241 123.884 119.914 -0.451 0.000 2.488 68 V HA 0.292 4.411 4.120 -0.002 0.000 0.277 68 V C 0.086 176.162 176.094 -0.030 0.000 1.046 68 V CA -0.131 62.051 62.300 -0.197 0.000 0.986 68 V CB 1.181 32.943 31.823 -0.101 0.000 0.989 68 V HN 0.751 nan 8.190 nan 0.000 0.475 69 E N 4.908 125.095 120.200 -0.022 0.000 2.165 69 E HA 0.468 4.817 4.350 -0.002 0.000 0.266 69 E C -1.225 175.388 176.600 0.022 0.000 0.889 69 E CA -0.692 55.712 56.400 0.006 0.000 0.756 69 E CB 1.349 31.041 29.700 -0.013 0.000 1.131 69 E HN 0.612 nan 8.360 nan 0.000 0.411 70 L N 4.787 126.035 121.223 0.041 0.000 2.281 70 L HA 0.289 4.628 4.340 -0.002 0.000 0.285 70 L C 0.064 176.945 176.870 0.018 0.000 1.074 70 L CA -0.510 54.354 54.840 0.039 0.000 0.817 70 L CB 0.678 42.769 42.059 0.053 0.000 1.168 70 L HN 0.497 nan 8.230 nan 0.000 0.434 71 D N 1.998 122.404 120.400 0.009 0.000 2.432 71 D HA 0.170 4.809 4.640 -0.002 0.000 0.258 71 D C -0.023 176.276 176.300 -0.001 0.000 1.146 71 D CA -0.494 53.506 54.000 0.000 0.000 1.015 71 D CB 1.023 41.819 40.800 -0.008 0.000 1.107 71 D HN 0.539 nan 8.370 nan 0.000 0.529 72 E N -0.247 119.949 120.200 -0.006 0.000 2.398 72 E HA 0.227 4.576 4.350 -0.002 0.000 0.263 72 E C -0.464 176.133 176.600 -0.006 0.000 1.046 72 E CA -0.134 56.261 56.400 -0.009 0.000 0.908 72 E CB 0.500 30.195 29.700 -0.008 0.000 0.963 72 E HN 0.283 nan 8.360 nan 0.000 0.431 73 I N 3.850 124.412 120.570 -0.014 0.000 2.307 73 I HA 0.241 4.410 4.170 -0.002 0.000 0.289 73 I C -1.778 174.380 176.117 0.069 0.000 1.021 73 I CA -2.281 59.031 61.300 0.020 0.000 1.224 73 I CB 0.819 38.773 38.000 -0.076 0.000 1.376 73 I HN 0.554 nan 8.210 nan 0.000 0.470 74 P HA 0.063 nan 4.420 nan 0.000 0.272 74 P C -0.631 176.833 177.300 0.274 0.000 1.240 74 P CA -0.614 62.543 63.100 0.095 0.000 0.791 74 P CB 0.829 32.495 31.700 -0.056 0.000 0.978 75 K N 2.180 122.702 120.400 0.203 0.000 2.379 75 K HA 0.185 4.504 4.320 -0.002 0.000 0.284 75 K C -1.859 174.874 176.600 0.222 0.000 1.044 75 K CA -1.275 55.149 56.287 0.228 0.000 0.974 75 K CB -0.134 32.432 32.500 0.111 0.000 0.962 75 K HN 0.344 nan 8.250 nan 0.000 0.474 76 P HA 0.305 nan 4.420 nan 0.000 0.278 76 P C -2.688 174.573 177.300 -0.064 0.000 1.258 76 P CA -1.698 61.469 63.100 0.111 0.000 0.811 76 P CB 0.059 31.722 31.700 -0.062 0.000 1.063 77 P HA 0.089 nan 4.420 nan 0.000 0.265 77 P C 0.905 177.852 177.300 -0.588 0.000 1.193 77 P CA 0.038 62.863 63.100 -0.459 0.000 0.765 77 P CB 0.596 31.849 31.700 -0.746 0.000 0.823 78 K N 2.212 122.321 120.400 -0.485 0.000 2.044 78 K HA -0.029 4.289 4.320 -0.002 0.000 0.204 78 K C 0.276 176.612 176.600 -0.441 0.000 1.049 78 K CA 1.159 57.238 56.287 -0.346 0.000 0.945 78 K CB 0.328 32.699 32.500 -0.215 0.000 0.724 78 K HN 0.517 nan 8.250 nan 0.000 0.440 79 E N -1.109 118.688 120.200 -0.671 0.000 2.359 79 E HA 0.280 4.629 4.350 -0.002 0.000 0.266 79 E C -1.252 174.730 176.600 -1.030 0.000 0.920 79 E CA -0.893 55.144 56.400 -0.604 0.000 0.788 79 E CB 1.651 31.181 29.700 -0.284 0.000 1.279 79 E HN 0.110 nan 8.360 nan 0.000 0.438 80 W N 0.380 121.177 121.300 -0.839 0.000 3.033 80 W HA 0.220 4.879 4.660 -0.002 0.000 0.336 80 W C 0.791 177.103 176.519 -0.346 0.000 1.173 80 W CA -0.397 56.575 57.345 -0.623 0.000 1.185 80 W CB 1.530 30.524 29.460 -0.776 0.000 1.425 80 W HN 0.694 nan 8.180 nan 0.000 0.536 81 E N 0.979 121.215 120.200 0.060 0.000 2.077 81 E HA -0.125 4.224 4.350 -0.002 0.000 0.193 81 E C 0.709 177.407 176.600 0.164 0.000 0.989 81 E CA 1.424 57.876 56.400 0.087 0.000 0.800 81 E CB 0.295 30.035 29.700 0.066 0.000 0.746 81 E HN 0.299 nan 8.360 nan 0.000 0.452 82 S N -1.791 114.029 115.700 0.200 0.000 2.570 82 S HA 0.252 4.721 4.470 -0.002 0.000 0.270 82 S C -2.607 172.155 174.600 0.270 0.000 1.149 82 S CA -1.385 56.949 58.200 0.224 0.000 0.837 82 S CB 1.933 65.211 63.200 0.129 0.000 1.124 82 S HN -0.308 nan 8.310 nan 0.000 0.465 83 P HA -0.101 nan 4.420 nan 0.000 0.217 83 P C 1.601 179.063 177.300 0.269 0.000 1.148 83 P CA 0.690 63.988 63.100 0.329 0.000 0.828 83 P CB 0.001 31.735 31.700 0.057 0.000 0.783 84 L N -0.403 120.909 121.223 0.148 0.000 2.046 84 L HA -0.120 4.219 4.340 -0.002 0.000 0.208 84 L C 1.942 178.909 176.870 0.162 0.000 1.077 84 L CA 2.063 56.980 54.840 0.128 0.000 0.747 84 L CB -0.968 41.137 42.059 0.077 0.000 0.896 84 L HN -0.225 nan 8.230 nan 0.000 0.432 85 K N -0.110 120.377 120.400 0.145 0.000 2.148 85 K HA 0.044 4.363 4.320 -0.002 0.000 0.204 85 K C 2.074 178.713 176.600 0.065 0.000 1.050 85 K CA 1.133 57.505 56.287 0.141 0.000 0.942 85 K CB -0.478 32.119 32.500 0.163 0.000 0.724 85 K HN 0.487 nan 8.250 nan 0.000 0.446 86 A N 0.203 122.980 122.820 -0.073 0.000 1.898 86 A HA -0.095 4.224 4.320 -0.002 0.000 0.216 86 A C 1.985 179.389 177.584 -0.300 0.000 1.181 86 A CA 1.125 52.795 52.037 -0.611 0.000 0.620 86 A CB -0.585 18.073 19.000 -0.570 0.000 0.819 86 A HN 0.203 nan 8.150 nan 0.000 0.442 87 F N -0.122 119.803 119.950 -0.041 0.000 2.367 87 F HA 0.009 4.535 4.527 -0.001 0.000 0.298 87 F C 2.355 178.212 175.800 0.095 0.000 1.094 87 F CA 1.197 59.226 58.000 0.048 0.000 1.409 87 F CB 0.051 39.081 39.000 0.051 0.000 1.064 87 F HN 0.285 nan 8.300 nan 0.000 0.528 88 E N -0.085 120.257 120.200 0.236 0.000 2.150 88 E HA -0.164 4.185 4.350 -0.002 0.000 0.193 88 E C 2.302 179.034 176.600 0.220 0.000 0.985 88 E CA 0.871 57.407 56.400 0.226 0.000 0.814 88 E CB -0.145 29.662 29.700 0.178 0.000 0.752 88 E HN 0.376 nan 8.360 nan 0.000 0.466 89 A N 1.066 123.970 122.820 0.140 0.000 1.970 89 A HA 0.062 4.381 4.320 -0.002 0.000 0.216 89 A C 2.291 179.970 177.584 0.158 0.000 1.170 89 A CA 1.200 53.332 52.037 0.158 0.000 0.645 89 A CB -0.263 18.865 19.000 0.213 0.000 0.816 89 A HN 0.269 nan 8.150 nan 0.000 0.447 90 A N -1.470 121.409 122.820 0.097 0.000 1.930 90 A HA -0.062 4.257 4.320 -0.002 0.000 0.217 90 A C 2.107 179.904 177.584 0.356 0.000 1.175 90 A CA 1.540 53.707 52.037 0.217 0.000 0.627 90 A CB -0.732 18.285 19.000 0.029 0.000 0.815 90 A HN 0.648 nan 8.150 nan 0.000 0.443 91 Y N 0.432 120.848 120.300 0.193 0.000 2.293 91 Y HA -0.100 4.449 4.550 -0.001 0.000 0.291 91 Y C 2.249 178.269 175.900 0.200 0.000 1.137 91 Y CA 1.831 60.051 58.100 0.200 0.000 1.202 91 Y CB -0.149 38.416 38.460 0.176 0.000 0.990 91 Y HN 0.478 nan 8.280 nan 0.000 0.537 92 E N -1.357 118.943 120.200 0.166 0.000 2.150 92 E HA -0.274 4.075 4.350 -0.002 0.000 0.193 92 E C 1.817 178.505 176.600 0.147 0.000 0.985 92 E CA 1.108 57.560 56.400 0.087 0.000 0.814 92 E CB -0.244 29.541 29.700 0.142 0.000 0.752 92 E HN 0.655 nan 8.360 nan 0.000 0.466 93 H N 0.513 119.668 119.070 0.141 0.000 2.389 93 H HA -0.027 4.528 4.556 -0.002 0.000 0.299 93 H C 1.867 177.341 175.328 0.244 0.000 1.081 93 H CA 1.484 57.665 56.048 0.220 0.000 1.345 93 H CB 0.323 30.189 29.762 0.174 0.000 1.393 93 H HN 0.062 nan 8.280 nan 0.000 0.520 94 E N 0.646 120.961 120.200 0.192 0.000 2.150 94 E HA -0.112 4.237 4.350 -0.002 0.000 0.193 94 E C 1.915 178.475 176.600 -0.066 0.000 0.985 94 E CA 0.764 57.217 56.400 0.090 0.000 0.814 94 E CB 0.029 29.827 29.700 0.163 0.000 0.752 94 E HN 0.547 nan 8.360 nan 0.000 0.466 95 K N -0.181 120.142 120.400 -0.127 0.000 2.217 95 K HA -0.069 4.250 4.320 -0.002 0.000 0.202 95 K C 1.998 178.570 176.600 -0.047 0.000 1.051 95 K CA 0.498 56.708 56.287 -0.129 0.000 0.952 95 K CB -0.148 32.241 32.500 -0.184 0.000 0.736 95 K HN 0.055 nan 8.250 nan 0.000 0.453 96 F N 1.891 121.749 119.950 -0.154 0.000 2.163 96 F HA -0.149 4.377 4.527 -0.002 0.000 0.297 96 F C 1.784 177.459 175.800 -0.208 0.000 1.094 96 F CA 1.025 58.932 58.000 -0.155 0.000 1.290 96 F CB -0.028 38.884 39.000 -0.146 0.000 1.017 96 F HN -0.168 nan 8.300 nan 0.000 0.483 97 I N 0.089 120.392 120.570 -0.445 0.000 2.252 97 I HA -0.230 3.939 4.170 -0.002 0.000 0.245 97 I C 2.484 178.348 176.117 -0.422 0.000 1.102 97 I CA 1.325 62.334 61.300 -0.485 0.000 1.385 97 I CB -1.705 36.145 38.000 -0.251 0.000 1.064 97 I HN 0.146 nan 8.210 nan 0.000 0.414 98 S N 0.520 116.000 115.700 -0.367 0.000 2.382 98 S HA -0.222 4.247 4.470 -0.002 0.000 0.228 98 S C 2.025 176.131 174.600 -0.824 0.000 1.027 98 S CA 1.418 59.289 58.200 -0.549 0.000 0.991 98 S CB -0.185 62.761 63.200 -0.424 0.000 0.823 98 S HN 0.366 nan 8.310 nan 0.000 0.469 99 K N 1.327 121.456 120.400 -0.452 0.000 2.155 99 K HA -0.035 4.284 4.320 -0.002 0.000 0.203 99 K C 2.274 178.745 176.600 -0.213 0.000 1.052 99 K CA 1.260 57.432 56.287 -0.190 0.000 0.948 99 K CB -0.118 32.368 32.500 -0.025 0.000 0.728 99 K HN 0.447 nan 8.250 nan 0.000 0.448 100 S N 0.241 115.709 115.700 -0.386 0.000 2.428 100 S HA -0.050 4.419 4.470 -0.002 0.000 0.230 100 S C 1.815 176.263 174.600 -0.254 0.000 1.014 100 S CA 0.501 58.493 58.200 -0.346 0.000 0.957 100 S CB -0.190 62.687 63.200 -0.538 0.000 0.784 100 S HN 0.135 nan 8.310 nan 0.000 0.499 101 I N 0.842 121.228 120.570 -0.308 0.000 2.353 101 I HA -0.040 4.129 4.170 -0.002 0.000 0.248 101 I C 2.113 178.173 176.117 -0.095 0.000 1.119 101 I CA 1.040 62.210 61.300 -0.217 0.000 1.417 101 I CB -1.324 36.518 38.000 -0.263 0.000 1.078 101 I HN 0.231 nan 8.210 nan 0.000 0.421 102 Y N 1.513 121.775 120.300 -0.065 0.000 2.200 102 Y HA -0.150 4.399 4.550 -0.002 0.000 0.290 102 Y C 2.605 178.480 175.900 -0.041 0.000 1.137 102 Y CA 0.758 58.831 58.100 -0.045 0.000 1.163 102 Y CB -0.848 37.585 38.460 -0.045 0.000 0.988 102 Y HN 0.294 nan 8.280 nan 0.000 0.518 103 E N -0.268 119.990 120.200 0.096 0.000 2.152 103 E HA -0.136 4.213 4.350 -0.002 0.000 0.192 103 E C 2.190 178.803 176.600 0.020 0.000 0.983 103 E CA 0.573 56.996 56.400 0.039 0.000 0.818 103 E CB -0.293 29.409 29.700 0.003 0.000 0.758 103 E HN 0.416 nan 8.360 nan 0.000 0.467 104 L N 0.520 121.749 121.223 0.010 0.000 2.093 104 L HA -0.163 4.176 4.340 -0.002 0.000 0.208 104 L C 2.472 179.370 176.870 0.047 0.000 1.085 104 L CA 1.029 55.884 54.840 0.026 0.000 0.755 104 L CB -0.240 41.838 42.059 0.032 0.000 0.904 104 L HN 0.118 nan 8.230 nan 0.000 0.435 105 A N -0.584 122.271 122.820 0.058 0.000 1.968 105 A HA -0.088 4.230 4.320 -0.002 0.000 0.217 105 A C 2.424 180.028 177.584 0.032 0.000 1.169 105 A CA 1.424 53.495 52.037 0.058 0.000 0.638 105 A CB -0.557 18.498 19.000 0.092 0.000 0.812 105 A HN 0.416 nan 8.150 nan 0.000 0.446 106 A N -0.610 122.230 122.820 0.034 0.000 1.929 106 A HA 0.064 4.383 4.320 -0.002 0.000 0.216 106 A C 2.081 179.664 177.584 -0.002 0.000 1.176 106 A CA 1.526 53.569 52.037 0.010 0.000 0.628 106 A CB -0.489 18.520 19.000 0.014 0.000 0.816 106 A HN 0.583 nan 8.150 nan 0.000 0.444 107 L N -0.371 120.856 121.223 0.006 0.000 2.056 107 L HA 0.031 4.370 4.340 -0.002 0.000 0.207 107 L C 2.625 179.490 176.870 -0.007 0.000 1.078 107 L CA 1.976 56.816 54.840 0.000 0.000 0.749 107 L CB -0.590 41.474 42.059 0.007 0.000 0.901 107 L HN 0.313 nan 8.230 nan 0.000 0.433 108 A N -0.981 121.839 122.820 0.000 0.000 1.930 108 A HA -0.194 4.125 4.320 -0.002 0.000 0.217 108 A C 2.187 179.723 177.584 -0.081 0.000 1.175 108 A CA 1.670 53.700 52.037 -0.013 0.000 0.627 108 A CB -0.544 18.470 19.000 0.023 0.000 0.815 108 A HN 0.579 nan 8.150 nan 0.000 0.443 109 E N -0.809 119.343 120.200 -0.081 0.000 2.150 109 E HA -0.179 4.170 4.350 -0.002 0.000 0.193 109 E C 2.009 178.537 176.600 -0.120 0.000 0.985 109 E CA 1.112 57.434 56.400 -0.130 0.000 0.814 109 E CB -0.037 29.617 29.700 -0.077 0.000 0.752 109 E HN 0.808 nan 8.360 nan 0.000 0.466 110 E N 0.988 121.146 120.200 -0.070 0.000 2.076 110 E HA -0.152 4.197 4.350 -0.002 0.000 0.190 110 E C 1.468 178.037 176.600 -0.052 0.000 0.979 110 E CA 0.669 57.039 56.400 -0.051 0.000 0.807 110 E CB 0.199 29.881 29.700 -0.029 0.000 0.761 110 E HN 0.191 nan 8.360 nan 0.000 0.454 111 E N 0.366 120.536 120.200 -0.051 0.000 2.478 111 E HA -0.090 4.259 4.350 -0.002 0.000 0.198 111 E C -0.111 176.455 176.600 -0.058 0.000 1.046 111 E CA 0.225 56.603 56.400 -0.037 0.000 0.870 111 E CB 0.069 29.758 29.700 -0.019 0.000 0.818 111 E HN 0.150 nan 8.360 nan 0.000 0.527 112 K N 1.060 121.379 120.400 -0.134 0.000 3.129 112 K HA -0.167 4.152 4.320 -0.002 0.000 0.273 112 K C -0.474 176.000 176.600 -0.209 0.000 1.123 112 K CA 0.565 56.701 56.287 -0.252 0.000 0.800 112 K CB -0.988 31.468 32.500 -0.074 0.000 1.238 112 K HN 0.066 nan 8.250 nan 0.000 0.492 113 D N 0.252 120.564 120.400 -0.146 0.000 2.558 113 D HA 0.091 4.730 4.640 -0.002 0.000 0.221 113 D C 0.617 176.916 176.300 -0.001 0.000 1.143 113 D CA -0.148 53.846 54.000 -0.010 0.000 1.010 113 D CB -0.043 40.777 40.800 0.032 0.000 1.068 113 D HN 0.184 nan 8.370 nan 0.000 0.511 114 Y N 0.686 121.030 120.300 0.073 0.000 2.274 114 Y HA -0.200 4.349 4.550 -0.002 0.000 0.290 114 Y C 2.620 178.581 175.900 0.103 0.000 1.145 114 Y CA 0.880 59.025 58.100 0.075 0.000 1.203 114 Y CB -0.036 38.459 38.460 0.060 0.000 0.984 114 Y HN 0.264 nan 8.280 nan 0.000 0.533 115 S N -0.785 115.081 115.700 0.276 0.000 2.368 115 S HA -0.177 4.292 4.470 -0.002 0.000 0.225 115 S C 2.057 176.834 174.600 0.295 0.000 1.030 115 S CA 1.837 60.200 58.200 0.271 0.000 0.999 115 S CB -0.539 62.815 63.200 0.256 0.000 0.844 115 S HN 0.494 nan 8.310 nan 0.000 0.459 116 T N 1.558 116.278 114.554 0.275 0.000 2.857 116 T HA -0.016 4.333 4.350 -0.002 0.000 0.266 116 T C 1.901 176.690 174.700 0.150 0.000 1.048 116 T CA 1.125 63.352 62.100 0.213 0.000 1.139 116 T CB -0.189 68.822 68.868 0.238 0.000 0.874 116 T HN 0.165 nan 8.240 nan 0.000 0.455 117 R N 2.024 122.595 120.500 0.118 0.000 2.096 117 R HA 0.095 4.433 4.340 -0.002 0.000 0.235 117 R C 2.301 178.658 176.300 0.094 0.000 1.127 117 R CA 1.686 57.835 56.100 0.082 0.000 0.968 117 R CB -0.959 29.365 30.300 0.039 0.000 0.861 117 R HN 0.353 nan 8.270 nan 0.000 0.440 118 A N -0.498 122.403 122.820 0.134 0.000 1.968 118 A HA -0.074 4.245 4.320 -0.002 0.000 0.217 118 A C 2.063 179.713 177.584 0.111 0.000 1.169 118 A CA 1.158 53.271 52.037 0.128 0.000 0.638 118 A CB -0.783 18.310 19.000 0.156 0.000 0.812 118 A HN 0.504 nan 8.150 nan 0.000 0.446 119 F N 0.585 120.486 119.950 -0.083 0.000 2.186 119 F HA -0.059 4.467 4.527 -0.002 0.000 0.299 119 F C 1.594 177.362 175.800 -0.054 0.000 1.090 119 F CA 1.504 59.375 58.000 -0.215 0.000 1.307 119 F CB -0.296 38.223 39.000 -0.802 0.000 1.019 119 F HN 0.108 nan 8.300 nan 0.000 0.489 120 L N 0.221 121.270 121.223 -0.291 0.000 2.376 120 L HA -0.093 4.246 4.340 -0.002 0.000 0.219 120 L C 2.256 179.104 176.870 -0.037 0.000 1.133 120 L CA 1.010 55.709 54.840 -0.234 0.000 0.816 120 L CB -0.687 41.336 42.059 -0.060 0.000 0.933 120 L HN 0.158 nan 8.230 nan 0.000 0.449 121 E N -0.032 120.161 120.200 -0.011 0.000 2.118 121 E HA -0.295 4.054 4.350 -0.002 0.000 0.195 121 E C 1.940 178.539 176.600 -0.001 0.000 0.992 121 E CA 1.578 57.989 56.400 0.018 0.000 0.804 121 E CB -0.247 29.474 29.700 0.036 0.000 0.741 121 E HN 0.443 nan 8.360 nan 0.000 0.458 122 W N -0.456 120.713 121.300 -0.219 0.000 2.335 122 W HA -0.194 4.465 4.660 -0.002 0.000 0.311 122 W C 1.562 177.847 176.519 -0.389 0.000 1.213 122 W CA 1.853 59.000 57.345 -0.330 0.000 1.274 122 W CB -0.396 28.773 29.460 -0.484 0.000 1.148 122 W HN 0.105 nan 8.180 nan 0.000 0.498 123 F N -0.158 119.789 119.950 -0.006 0.000 2.325 123 F HA -0.075 4.450 4.527 -0.002 0.000 0.299 123 F C 2.116 177.801 175.800 -0.192 0.000 1.090 123 F CA 1.158 59.099 58.000 -0.099 0.000 1.392 123 F CB -0.692 38.248 39.000 -0.100 0.000 1.053 123 F HN -0.176 nan 8.300 nan 0.000 0.521 124 I N -0.030 120.547 120.570 0.012 0.000 2.202 124 I HA -0.304 3.865 4.170 -0.002 0.000 0.242 124 I C 2.081 178.154 176.117 -0.073 0.000 1.091 124 I CA 1.150 62.448 61.300 -0.003 0.000 1.368 124 I CB -0.483 37.556 38.000 0.066 0.000 1.058 124 I HN 0.110 nan 8.210 nan 0.000 0.410 125 N N 0.474 119.079 118.700 -0.159 0.000 2.188 125 N HA -0.203 4.535 4.740 -0.002 0.000 0.184 125 N C 1.828 177.152 175.510 -0.309 0.000 1.018 125 N CA 1.037 53.956 53.050 -0.217 0.000 0.858 125 N CB -0.317 38.012 38.487 -0.263 0.000 0.989 125 N HN 0.413 nan 8.380 nan 0.000 0.426 126 E N 1.198 121.102 120.200 -0.493 0.000 2.072 126 E HA -0.156 4.193 4.350 -0.002 0.000 0.191 126 E C 1.248 177.694 176.600 -0.258 0.000 0.985 126 E CA 0.958 57.025 56.400 -0.554 0.000 0.801 126 E CB 0.166 29.273 29.700 -0.988 0.000 0.750 126 E HN 0.252 nan 8.360 nan 0.000 0.452 127 Q N 0.273 119.969 119.800 -0.173 0.000 2.369 127 Q HA -0.037 4.302 4.340 -0.002 0.000 0.206 127 Q C 2.296 178.275 176.000 -0.035 0.000 0.963 127 Q CA 0.501 56.254 55.803 -0.084 0.000 0.894 127 Q CB 0.057 28.733 28.738 -0.103 0.000 0.965 127 Q HN 0.229 nan 8.270 nan 0.000 0.475 128 V N 0.893 120.780 119.914 -0.045 0.000 2.358 128 V HA -0.219 3.900 4.120 -0.002 0.000 0.246 128 V C 2.044 178.142 176.094 0.008 0.000 1.047 128 V CA 1.649 63.948 62.300 -0.001 0.000 1.035 128 V CB -0.357 31.459 31.823 -0.013 0.000 0.658 128 V HN 0.352 nan 8.190 nan 0.000 0.452 129 E N -0.414 119.766 120.200 -0.033 0.000 2.106 129 E HA -0.176 4.173 4.350 -0.002 0.000 0.192 129 E C 2.346 178.973 176.600 0.044 0.000 0.984 129 E CA 0.968 57.361 56.400 -0.013 0.000 0.806 129 E CB -0.054 29.608 29.700 -0.063 0.000 0.750 129 E HN 0.591 nan 8.360 nan 0.000 0.458 130 E N 0.909 121.138 120.200 0.048 0.000 2.051 130 E HA -0.192 4.157 4.350 -0.002 0.000 0.192 130 E C 1.999 178.708 176.600 0.182 0.000 0.991 130 E CA 0.951 57.420 56.400 0.115 0.000 0.799 130 E CB -0.048 29.717 29.700 0.109 0.000 0.748 130 E HN 0.346 nan 8.360 nan 0.000 0.449 131 E N 0.534 120.836 120.200 0.171 0.000 2.077 131 E HA -0.154 4.195 4.350 -0.002 0.000 0.193 131 E C 2.017 178.799 176.600 0.303 0.000 0.989 131 E CA 0.950 57.517 56.400 0.279 0.000 0.800 131 E CB -0.080 29.750 29.700 0.218 0.000 0.746 131 E HN 0.169 nan 8.360 nan 0.000 0.452 132 A N 0.691 123.619 122.820 0.181 0.000 1.969 132 A HA -0.155 4.164 4.320 -0.002 0.000 0.218 132 A C 2.224 179.873 177.584 0.109 0.000 1.169 132 A CA 1.540 53.649 52.037 0.120 0.000 0.635 132 A CB -0.406 18.638 19.000 0.073 0.000 0.810 132 A HN 0.190 nan 8.150 nan 0.000 0.445 133 S N -0.726 115.065 115.700 0.151 0.000 2.368 133 S HA -0.102 4.367 4.470 -0.002 0.000 0.224 133 S C 1.873 176.607 174.600 0.224 0.000 1.029 133 S CA 1.602 59.920 58.200 0.196 0.000 0.988 133 S CB -0.335 63.021 63.200 0.259 0.000 0.838 133 S HN 0.292 nan 8.310 nan 0.000 0.462 134 V N 1.471 121.550 119.914 0.274 0.000 2.346 134 V HA -0.005 4.114 4.120 -0.002 0.000 0.244 134 V C 2.478 178.662 176.094 0.150 0.000 1.037 134 V CA 1.834 64.316 62.300 0.304 0.000 1.029 134 V CB -0.611 31.453 31.823 0.403 0.000 0.663 134 V HN 0.369 nan 8.190 nan 0.000 0.454 135 K N 1.099 121.511 120.400 0.020 0.000 2.097 135 K HA -0.200 4.119 4.320 -0.002 0.000 0.206 135 K C 2.137 178.644 176.600 -0.155 0.000 1.049 135 K CA 1.662 57.791 56.287 -0.264 0.000 0.933 135 K CB -0.382 31.919 32.500 -0.331 0.000 0.717 135 K HN 0.381 nan 8.250 nan 0.000 0.442 136 K N 0.224 120.575 120.400 -0.082 0.000 2.032 136 K HA -0.132 4.187 4.320 -0.002 0.000 0.209 136 K C 1.888 178.389 176.600 -0.165 0.000 1.048 136 K CA 1.874 58.100 56.287 -0.103 0.000 0.927 136 K CB -0.161 32.300 32.500 -0.065 0.000 0.712 136 K HN 0.204 nan 8.250 nan 0.000 0.441 137 I N 1.000 121.443 120.570 -0.211 0.000 2.500 137 I HA -0.210 3.958 4.170 -0.002 0.000 0.252 137 I C 2.365 178.253 176.117 -0.382 0.000 1.142 137 I CA 0.424 61.488 61.300 -0.394 0.000 1.451 137 I CB -0.129 37.459 38.000 -0.688 0.000 1.093 137 I HN 0.205 nan 8.210 nan 0.000 0.430 138 L N 0.843 121.928 121.223 -0.230 0.000 2.012 138 L HA -0.260 4.079 4.340 -0.002 0.000 0.210 138 L C 2.060 178.865 176.870 -0.109 0.000 1.073 138 L CA 1.792 56.555 54.840 -0.129 0.000 0.748 138 L CB -0.350 41.667 42.059 -0.071 0.000 0.891 138 L HN 0.237 nan 8.230 nan 0.000 0.431 139 D N -0.156 120.174 120.400 -0.117 0.000 2.178 139 D HA -0.179 4.460 4.640 -0.002 0.000 0.201 139 D C 2.126 178.408 176.300 -0.030 0.000 0.980 139 D CA 1.108 55.068 54.000 -0.067 0.000 0.842 139 D CB 0.001 40.749 40.800 -0.086 0.000 0.948 139 D HN 0.386 nan 8.370 nan 0.000 0.472 140 K N 0.010 120.355 120.400 -0.091 0.000 2.217 140 K HA 0.029 4.348 4.320 -0.002 0.000 0.202 140 K C 2.133 178.748 176.600 0.025 0.000 1.051 140 K CA 0.339 56.592 56.287 -0.056 0.000 0.952 140 K CB 0.126 32.536 32.500 -0.150 0.000 0.736 140 K HN 0.154 nan 8.250 nan 0.000 0.453 141 L N 0.645 121.842 121.223 -0.043 0.000 2.179 141 L HA -0.085 4.254 4.340 -0.002 0.000 0.208 141 L C 2.135 179.021 176.870 0.026 0.000 1.096 141 L CA 0.961 55.788 54.840 -0.022 0.000 0.779 141 L CB -0.138 41.870 42.059 -0.085 0.000 0.922 141 L HN 0.036 nan 8.230 nan 0.000 0.443 142 K N -0.460 119.963 120.400 0.038 0.000 2.148 142 K HA -0.164 4.155 4.320 -0.002 0.000 0.204 142 K C 1.960 178.611 176.600 0.085 0.000 1.050 142 K CA 1.250 57.569 56.287 0.053 0.000 0.942 142 K CB -0.070 32.459 32.500 0.049 0.000 0.724 142 K HN 0.111 nan 8.250 nan 0.000 0.446 143 F N 0.518 120.445 119.950 -0.039 0.000 2.456 143 F HA 0.025 4.551 4.527 -0.001 0.000 0.298 143 F C 0.974 176.760 175.800 -0.024 0.000 1.104 143 F CA 0.479 58.460 58.000 -0.032 0.000 1.435 143 F CB 0.338 39.313 39.000 -0.042 0.000 1.078 143 F HN -0.161 nan 8.300 nan 0.000 0.546 144 A N -0.134 122.718 122.820 0.053 0.000 2.985 144 A HA 0.274 4.593 4.320 -0.002 0.000 0.303 144 A C 1.326 178.902 177.584 -0.013 0.000 1.048 144 A CA -0.524 51.513 52.037 0.001 0.000 1.016 144 A CB -0.407 18.640 19.000 0.078 0.000 1.118 144 A HN 0.322 nan 8.150 nan 0.000 0.529 145 K N 0.144 120.523 120.400 -0.036 0.000 1.985 145 K HA -0.115 4.204 4.320 -0.002 0.000 0.210 145 K C 0.224 176.813 176.600 -0.018 0.000 1.047 145 K CA 1.631 57.907 56.287 -0.019 0.000 0.932 145 K CB -0.018 32.468 32.500 -0.024 0.000 0.716 145 K HN 0.357 nan 8.250 nan 0.000 0.439 146 D N 0.319 120.698 120.400 -0.036 0.000 2.328 146 D HA 0.014 4.653 4.640 -0.002 0.000 0.221 146 D C -0.201 176.085 176.300 -0.024 0.000 1.072 146 D CA 0.368 54.351 54.000 -0.028 0.000 0.850 146 D CB 0.599 41.376 40.800 -0.038 0.000 0.922 146 D HN -0.035 nan 8.370 nan 0.000 0.516 147 S N 1.067 116.755 115.700 -0.019 0.000 2.566 147 S HA 0.333 4.802 4.470 -0.002 0.000 0.324 147 S C -2.022 172.589 174.600 0.018 0.000 1.081 147 S CA -1.537 56.659 58.200 -0.007 0.000 1.105 147 S CB 1.633 64.825 63.200 -0.014 0.000 0.981 147 S HN -0.224 nan 8.310 nan 0.000 0.464 148 P HA 0.030 nan 4.420 nan 0.000 0.229 148 P C 0.850 178.192 177.300 0.070 0.000 1.160 148 P CA 0.550 63.675 63.100 0.041 0.000 0.777 148 P CB 0.257 31.968 31.700 0.018 0.000 0.814 149 Q N -0.434 119.392 119.800 0.044 0.000 2.046 149 Q HA -0.056 4.283 4.340 -0.002 0.000 0.200 149 Q C 2.027 178.106 176.000 0.131 0.000 0.975 149 Q CA 1.347 57.184 55.803 0.057 0.000 0.836 149 Q CB -0.799 27.950 28.738 0.018 0.000 0.896 149 Q HN 0.280 nan 8.270 nan 0.000 0.428 150 I N -0.327 120.305 120.570 0.103 0.000 2.500 150 I HA -0.154 4.015 4.170 -0.002 0.000 0.252 150 I C 1.914 178.104 176.117 0.123 0.000 1.142 150 I CA 0.298 61.665 61.300 0.113 0.000 1.451 150 I CB -0.136 37.928 38.000 0.106 0.000 1.093 150 I HN 0.157 nan 8.210 nan 0.000 0.430 151 L N 0.540 121.839 121.223 0.126 0.000 2.083 151 L HA -0.221 4.118 4.340 -0.002 0.000 0.209 151 L C 2.296 179.282 176.870 0.193 0.000 1.083 151 L CA 1.781 56.705 54.840 0.140 0.000 0.752 151 L CB -0.588 41.523 42.059 0.088 0.000 0.899 151 L HN 0.163 nan 8.230 nan 0.000 0.433 152 F N -0.587 119.393 119.950 0.050 0.000 2.146 152 F HA -0.207 4.320 4.527 -0.001 0.000 0.298 152 F C 2.228 178.043 175.800 0.024 0.000 1.096 152 F CA 1.749 59.773 58.000 0.041 0.000 1.275 152 F CB -0.122 38.891 39.000 0.023 0.000 1.008 152 F HN 0.031 nan 8.300 nan 0.000 0.480 153 M N -0.529 119.153 119.600 0.135 0.000 2.319 153 M HA -0.147 4.332 4.480 -0.002 0.000 0.265 153 M C 2.158 178.405 176.300 -0.089 0.000 1.068 153 M CA 1.199 56.509 55.300 0.016 0.000 1.118 153 M CB -0.388 32.263 32.600 0.085 0.000 1.395 153 M HN 0.239 nan 8.290 nan 0.000 0.435 154 L N -0.102 121.082 121.223 -0.066 0.000 2.156 154 L HA -0.210 4.129 4.340 -0.002 0.000 0.208 154 L C 1.888 178.556 176.870 -0.336 0.000 1.095 154 L CA 1.160 55.896 54.840 -0.174 0.000 0.770 154 L CB -0.352 41.658 42.059 -0.082 0.000 0.914 154 L HN 0.262 nan 8.230 nan 0.000 0.439 155 D N -0.138 120.133 120.400 -0.216 0.000 2.144 155 D HA -0.231 4.408 4.640 -0.002 0.000 0.200 155 D C 2.223 178.337 176.300 -0.310 0.000 0.978 155 D CA 1.110 54.952 54.000 -0.263 0.000 0.833 155 D CB 0.175 40.908 40.800 -0.111 0.000 0.961 155 D HN 0.028 nan 8.370 nan 0.000 0.470 156 K N 0.158 120.363 120.400 -0.325 0.000 2.103 156 K HA -0.082 4.237 4.320 -0.002 0.000 0.204 156 K C 1.852 178.336 176.600 -0.192 0.000 1.052 156 K CA 0.812 56.944 56.287 -0.259 0.000 0.945 156 K CB 0.103 32.447 32.500 -0.261 0.000 0.722 156 K HN 0.187 nan 8.250 nan 0.000 0.443 157 E N 0.390 120.466 120.200 -0.207 0.000 2.150 157 E HA -0.134 4.215 4.350 -0.002 0.000 0.193 157 E C 1.796 178.290 176.600 -0.177 0.000 0.985 157 E CA 0.820 57.116 56.400 -0.174 0.000 0.814 157 E CB 0.121 29.712 29.700 -0.182 0.000 0.752 157 E HN 0.321 nan 8.360 nan 0.000 0.466 158 L N 0.569 121.631 121.223 -0.270 0.000 2.446 158 L HA -0.007 4.332 4.340 -0.002 0.000 0.219 158 L C 2.339 179.172 176.870 -0.062 0.000 1.116 158 L CA 0.352 55.068 54.840 -0.208 0.000 0.844 158 L CB -0.059 41.663 42.059 -0.561 0.000 0.970 158 L HN 0.085 nan 8.230 nan 0.000 0.457 159 S N 0.074 115.708 115.700 -0.109 0.000 2.547 159 S HA -0.042 4.427 4.470 -0.002 0.000 0.235 159 S C 2.017 176.599 174.600 -0.031 0.000 0.980 159 S CA 0.622 58.787 58.200 -0.058 0.000 0.941 159 S CB -0.103 63.047 63.200 -0.082 0.000 0.763 159 S HN 0.328 nan 8.310 nan 0.000 0.532 160 A N 1.674 124.477 122.820 -0.029 0.000 1.969 160 A HA 0.100 4.419 4.320 -0.002 0.000 0.218 160 A C 1.521 179.099 177.584 -0.011 0.000 1.169 160 A CA 0.474 52.499 52.037 -0.020 0.000 0.635 160 A CB -0.352 18.635 19.000 -0.022 0.000 0.810 160 A HN 0.531 nan 8.150 nan 0.000 0.445 161 R N 0.185 120.692 120.500 0.010 0.000 2.265 161 R HA 0.524 4.863 4.340 -0.002 0.000 0.314 161 R C -0.838 175.440 176.300 -0.036 0.000 1.053 161 R CA 0.358 56.438 56.100 -0.033 0.000 0.931 161 R CB 0.544 30.794 30.300 -0.083 0.000 1.024 161 R HN 0.327 nan 8.270 nan 0.000 0.457 162 A N 5.910 128.699 122.820 -0.052 0.000 2.475 162 A HA 0.571 4.890 4.320 -0.002 0.000 0.301 162 A C -2.571 174.987 177.584 -0.044 0.000 1.059 162 A CA -1.781 50.238 52.037 -0.030 0.000 0.710 162 A CB 1.532 20.524 19.000 -0.014 0.000 1.288 162 A HN 0.590 nan 8.150 nan 0.000 0.408 163 P HA 0.132 nan 4.420 nan 0.000 0.264 163 P C -0.152 177.134 177.300 -0.024 0.000 1.193 163 P CA 0.281 63.366 63.100 -0.025 0.000 0.763 163 P CB 0.743 32.448 31.700 0.009 0.000 0.810 164 K N 1.658 122.036 120.400 -0.036 0.000 2.356 164 K HA 0.007 4.326 4.320 -0.002 0.000 0.195 164 K C 1.729 178.314 176.600 -0.025 0.000 1.037 164 K CA 0.201 56.469 56.287 -0.031 0.000 1.014 164 K CB -0.120 32.358 32.500 -0.038 0.000 0.815 164 K HN 0.229 nan 8.250 nan 0.000 0.507 165 L N 1.790 122.997 121.223 -0.027 0.000 2.023 165 L HA -0.021 4.318 4.340 -0.002 0.000 0.205 165 L C -1.261 175.600 176.870 -0.015 0.000 1.073 165 L CA 1.541 56.365 54.840 -0.025 0.000 0.745 165 L CB -0.772 41.266 42.059 -0.035 0.000 0.900 165 L HN -0.037 nan 8.230 nan 0.000 0.435 166 P HA -0.166 nan 4.420 nan 0.000 0.216 166 P C 1.368 178.670 177.300 0.003 0.000 1.154 166 P CA 1.914 65.016 63.100 0.003 0.000 0.865 166 P CB -0.380 31.329 31.700 0.016 0.000 0.789 167 G N -1.576 107.224 108.800 0.000 0.000 2.679 167 G HA2 -0.086 3.873 3.960 -0.002 0.000 0.212 167 G HA3 -0.086 3.873 3.960 -0.002 0.000 0.212 167 G C 1.165 176.063 174.900 -0.003 0.000 1.137 167 G CA 0.229 45.329 45.100 0.000 0.000 0.787 167 G HN 0.264 nan 8.290 nan 0.000 0.534 168 L N -0.227 120.992 121.223 -0.006 0.000 2.609 168 L HA 0.297 4.636 4.340 -0.002 0.000 0.230 168 L C 0.480 177.345 176.870 -0.008 0.000 1.087 168 L CA -0.448 54.387 54.840 -0.008 0.000 0.874 168 L CB 0.039 42.090 42.059 -0.013 0.000 1.114 168 L HN 0.009 nan 8.230 nan 0.000 0.488 169 L N -0.241 120.978 121.223 -0.007 0.000 2.490 169 L HA 0.173 4.512 4.340 -0.002 0.000 0.245 169 L C 0.665 177.534 176.870 -0.003 0.000 1.185 169 L CA -0.224 54.612 54.840 -0.006 0.000 0.813 169 L CB 0.089 42.144 42.059 -0.007 0.000 1.233 169 L HN 0.096 nan 8.230 nan 0.000 0.489 170 M N 1.313 120.912 119.600 -0.002 0.000 2.290 170 M HA -0.209 4.270 4.480 -0.002 0.000 0.459 170 M C -0.044 176.258 176.300 0.004 0.000 1.487 170 M CA 0.562 55.862 55.300 0.001 0.000 0.793 170 M CB -0.049 32.552 32.600 0.002 0.000 2.031 170 M HN 0.499 nan 8.290 nan 0.000 0.525 171 Q N 3.366 123.168 119.800 0.004 0.000 2.222 171 Q HA 0.826 5.164 4.340 -0.002 0.000 0.252 171 Q C -0.375 175.629 176.000 0.008 0.000 0.926 171 Q CA 0.262 56.068 55.803 0.006 0.000 0.899 171 Q CB 2.075 30.816 28.738 0.004 0.000 1.250 171 Q HN 0.818 nan 8.270 nan 0.000 0.441 172 G N 0.000 108.806 108.800 0.010 0.000 5.446 172 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 172 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 172 G CA 0.000 45.106 45.100 0.011 0.000 0.502 172 G HN 0.000 nan 8.290 nan 0.000 0.925