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 2ztz_1_B DATA FIRST_RESID 1 DATA SEQUENCE GPAFEFAVAM MKRNSSTVKT EYGEFTMLGI YDRWAVLPRH AKPGPTILMN DATA SEQUENCE DQEVGVLDAK ELVDKDGTNL ELTLLKLNRN EKFRDIRGFL AKEEVEVNEA DATA SEQUENCE VLAINTSKFP NMYIPVGQVT EYGFLNLGGT PTKRMLMYNF PTRAGQCGGV DATA SEQUENCE LMSTGKVLGI HVGGNGHQGF SAALLKHYFN 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.962 174.900 0.104 0.000 0.946 1 G CA 0.000 45.140 45.100 0.067 0.000 0.502 2 P HA 0.116 nan 4.420 nan 0.000 0.218 2 P C 2.099 179.457 177.300 0.095 0.000 1.149 2 P CA 2.173 65.312 63.100 0.065 0.000 0.817 2 P CB -0.034 31.685 31.700 0.031 0.000 0.785 3 A N -0.789 122.087 122.820 0.093 0.000 1.877 3 A HA -0.204 4.117 4.320 0.002 0.000 0.216 3 A C 2.164 179.853 177.584 0.174 0.000 1.186 3 A CA 1.440 53.550 52.037 0.122 0.000 0.620 3 A CB -1.810 17.240 19.000 0.083 0.000 0.822 3 A HN 0.207 nan 8.150 nan 0.000 0.443 4 F N 0.469 120.403 119.950 -0.026 0.000 2.102 4 F HA -0.190 4.339 4.527 0.005 0.000 0.298 4 F C 2.282 177.992 175.800 -0.150 0.000 1.105 4 F CA 2.168 60.098 58.000 -0.118 0.000 1.239 4 F CB -0.076 38.833 39.000 -0.152 0.000 0.991 4 F HN 0.375 nan 8.300 nan 0.000 0.474 5 E N -0.005 120.142 120.200 -0.088 0.000 2.051 5 E HA -0.288 4.064 4.350 0.002 0.000 0.192 5 E C 2.057 178.549 176.600 -0.180 0.000 0.991 5 E CA 1.806 58.084 56.400 -0.202 0.000 0.799 5 E CB -0.593 29.086 29.700 -0.036 0.000 0.748 5 E HN 0.476 nan 8.360 nan 0.000 0.449 6 F N 0.848 120.695 119.950 -0.171 0.000 2.095 6 F HA -0.162 4.366 4.527 0.002 0.000 0.298 6 F C 2.019 177.694 175.800 -0.208 0.000 1.104 6 F CA 1.731 59.624 58.000 -0.178 0.000 1.232 6 F CB -0.801 38.111 39.000 -0.146 0.000 0.987 6 F HN 0.118 nan 8.300 nan 0.000 0.475 7 A N -0.059 122.635 122.820 -0.210 0.000 1.883 7 A HA -0.176 4.146 4.320 0.002 0.000 0.217 7 A C 2.349 179.790 177.584 -0.238 0.000 1.186 7 A CA 2.287 54.206 52.037 -0.196 0.000 0.624 7 A CB -1.458 17.573 19.000 0.051 0.000 0.822 7 A HN 0.296 nan 8.150 nan 0.000 0.444 8 V N -0.300 119.323 119.914 -0.485 0.000 2.295 8 V HA -0.232 3.889 4.120 0.002 0.000 0.246 8 V C 3.068 178.981 176.094 -0.301 0.000 1.049 8 V CA 1.984 64.005 62.300 -0.465 0.000 1.024 8 V CB -1.232 30.096 31.823 -0.826 0.000 0.648 8 V HN 0.636 nan 8.190 nan 0.000 0.447 9 A N -0.530 122.076 122.820 -0.357 0.000 1.902 9 A HA -0.276 4.046 4.320 0.002 0.000 0.217 9 A C 2.160 179.543 177.584 -0.336 0.000 1.181 9 A CA 2.428 54.287 52.037 -0.297 0.000 0.623 9 A CB -0.554 18.275 19.000 -0.285 0.000 0.818 9 A HN 0.482 nan 8.150 nan 0.000 0.443 10 M N -0.823 118.460 119.600 -0.528 0.000 2.086 10 M HA -0.097 4.385 4.480 0.002 0.000 0.261 10 M C 1.898 178.038 176.300 -0.266 0.000 1.067 10 M CA 1.817 56.809 55.300 -0.514 0.000 1.116 10 M CB -0.518 31.613 32.600 -0.782 0.000 1.348 10 M HN 0.299 nan 8.290 nan 0.000 0.407 11 M N -0.164 119.319 119.600 -0.195 0.000 2.159 11 M HA -0.175 4.307 4.480 0.002 0.000 0.263 11 M C 2.010 178.268 176.300 -0.070 0.000 1.063 11 M CA 1.724 56.963 55.300 -0.102 0.000 1.110 11 M CB -1.348 31.230 32.600 -0.037 0.000 1.374 11 M HN 0.305 nan 8.290 nan 0.000 0.411 12 K N -0.651 119.703 120.400 -0.077 0.000 2.097 12 K HA -0.143 4.179 4.320 0.002 0.000 0.205 12 K C 2.208 178.787 176.600 -0.036 0.000 1.050 12 K CA 0.948 57.206 56.287 -0.048 0.000 0.938 12 K CB -0.064 32.401 32.500 -0.059 0.000 0.718 12 K HN 0.020 nan 8.250 nan 0.000 0.442 13 R N 1.033 121.498 120.500 -0.058 0.000 2.100 13 R HA 0.029 4.371 4.340 0.002 0.000 0.220 13 R C 0.671 176.985 176.300 0.024 0.000 1.091 13 R CA 1.534 57.622 56.100 -0.020 0.000 0.986 13 R CB 0.078 30.355 30.300 -0.039 0.000 0.888 13 R HN 0.104 nan 8.270 nan 0.000 0.444 14 N N -1.188 117.503 118.700 -0.015 0.000 2.159 14 N HA 0.092 4.833 4.740 0.002 0.000 0.217 14 N C -0.948 174.537 175.510 -0.042 0.000 1.223 14 N CA 0.226 53.273 53.050 -0.004 0.000 0.896 14 N CB 1.073 39.517 38.487 -0.072 0.000 1.064 14 N HN 0.180 nan 8.380 nan 0.000 0.518 15 S N -0.338 115.345 115.700 -0.029 0.000 2.722 15 S HA 0.834 5.305 4.470 0.002 0.000 0.292 15 S C 0.018 174.633 174.600 0.026 0.000 1.135 15 S CA -0.411 57.772 58.200 -0.028 0.000 1.003 15 S CB 1.944 65.115 63.200 -0.049 0.000 1.067 15 S HN 0.111 nan 8.310 nan 0.000 0.546 16 S N -0.064 115.655 115.700 0.032 0.000 2.643 16 S HA 0.645 5.117 4.470 0.002 0.000 0.270 16 S C -1.137 173.494 174.600 0.053 0.000 1.166 16 S CA -0.909 57.325 58.200 0.056 0.000 0.815 16 S CB 0.993 64.252 63.200 0.099 0.000 1.139 16 S HN 0.766 nan 8.310 nan 0.000 0.472 17 T N 1.321 115.908 114.554 0.055 0.000 2.771 17 T HA 0.691 5.043 4.350 0.002 0.000 0.281 17 T C -0.792 173.957 174.700 0.082 0.000 0.982 17 T CA -0.427 61.711 62.100 0.062 0.000 0.978 17 T CB 1.170 70.061 68.868 0.039 0.000 0.930 17 T HN 0.613 nan 8.240 nan 0.000 0.447 18 V N 3.697 123.685 119.914 0.123 0.000 2.769 18 V HA 0.566 4.687 4.120 0.002 0.000 0.312 18 V C -0.345 175.862 176.094 0.189 0.000 1.061 18 V CA -0.932 61.456 62.300 0.146 0.000 0.931 18 V CB 2.324 34.242 31.823 0.158 0.000 1.010 18 V HN 0.715 nan 8.190 nan 0.000 0.433 19 K N 1.849 122.340 120.400 0.153 0.000 2.397 19 K HA 0.733 5.054 4.320 0.002 0.000 0.253 19 K C -0.371 176.336 176.600 0.179 0.000 0.932 19 K CA -0.474 55.910 56.287 0.161 0.000 0.795 19 K CB 2.221 34.767 32.500 0.077 0.000 1.159 19 K HN 0.949 nan 8.250 nan 0.000 0.424 20 T N -1.288 113.420 114.554 0.257 0.000 2.807 20 T HA 0.290 4.641 4.350 0.002 0.000 0.277 20 T C 0.670 175.488 174.700 0.197 0.000 1.006 20 T CA -0.749 61.484 62.100 0.222 0.000 1.006 20 T CB 1.071 70.096 68.868 0.261 0.000 1.274 20 T HN 0.370 nan 8.240 nan 0.000 0.569 21 E N -0.539 119.764 120.200 0.172 0.000 2.338 21 E HA 0.054 4.405 4.350 0.002 0.000 0.197 21 E C 0.628 177.180 176.600 -0.080 0.000 1.007 21 E CA 1.011 57.428 56.400 0.028 0.000 0.849 21 E CB -0.436 29.253 29.700 -0.019 0.000 0.774 21 E HN 0.653 nan 8.360 nan 0.000 0.506 22 Y N -0.715 119.690 120.300 0.175 0.000 2.466 22 Y HA 0.364 4.915 4.550 0.002 0.000 0.272 22 Y C 1.092 177.151 175.900 0.264 0.000 1.169 22 Y CA 0.484 58.719 58.100 0.226 0.000 1.285 22 Y CB 0.881 39.496 38.460 0.258 0.000 1.078 22 Y HN 0.030 nan 8.280 nan 0.000 0.523 23 G N -0.093 108.884 108.800 0.295 0.000 2.362 23 G HA2 0.042 4.004 3.960 0.002 0.000 0.288 23 G HA3 0.042 4.004 3.960 0.002 0.000 0.288 23 G C -1.724 173.057 174.900 -0.199 0.000 1.305 23 G CA -1.099 43.970 45.100 -0.050 0.000 0.910 23 G HN -0.050 nan 8.290 nan 0.000 0.518 24 E N -0.473 119.416 120.200 -0.519 0.000 2.151 24 E HA 0.700 5.051 4.350 0.002 0.000 0.275 24 E C -1.195 175.045 176.600 -0.600 0.000 0.936 24 E CA -0.678 55.526 56.400 -0.328 0.000 0.777 24 E CB 0.900 30.496 29.700 -0.174 0.000 1.108 24 E HN 0.317 nan 8.360 nan 0.000 0.401 25 F N 0.812 120.795 119.950 0.054 0.000 2.620 25 F HA 0.368 4.897 4.527 0.003 0.000 0.320 25 F C 0.265 176.089 175.800 0.040 0.000 1.069 25 F CA -0.897 57.136 58.000 0.055 0.000 0.953 25 F CB 2.025 41.046 39.000 0.035 0.000 1.322 25 F HN 0.180 nan 8.300 nan 0.000 0.479 26 T N 2.591 117.283 114.554 0.230 0.000 2.889 26 T HA 0.524 4.876 4.350 0.002 0.000 0.291 26 T C -0.626 174.144 174.700 0.115 0.000 0.995 26 T CA -0.343 61.829 62.100 0.119 0.000 1.092 26 T CB 0.773 69.678 68.868 0.062 0.000 0.954 26 T HN 0.561 nan 8.240 nan 0.000 0.506 27 M N 3.866 123.503 119.600 0.062 0.000 2.327 27 M HA 0.570 5.052 4.480 0.002 0.000 0.298 27 M C -1.954 174.320 176.300 -0.043 0.000 1.065 27 M CA -1.084 54.230 55.300 0.024 0.000 0.916 27 M CB 1.501 34.126 32.600 0.042 0.000 1.630 27 M HN 0.446 nan 8.290 nan 0.000 0.442 28 L N 4.515 125.686 121.223 -0.087 0.000 2.282 28 L HA 0.762 5.104 4.340 0.002 0.000 0.288 28 L C -0.043 176.600 176.870 -0.377 0.000 1.033 28 L CA 0.202 54.936 54.840 -0.176 0.000 0.807 28 L CB 1.566 43.553 42.059 -0.121 0.000 1.209 28 L HN 0.779 nan 8.230 nan 0.000 0.423 29 G N 4.985 113.368 108.800 -0.694 0.000 2.372 29 G HA2 0.420 4.382 3.960 0.002 0.000 0.283 29 G HA3 0.420 4.382 3.960 0.002 0.000 0.283 29 G C 0.515 174.925 174.900 -0.815 0.000 1.177 29 G CA -0.465 43.603 45.100 -1.720 0.000 0.842 29 G HN 0.588 nan 8.290 nan 0.000 0.503 30 I N 0.748 121.017 120.570 -0.502 0.000 2.900 30 I HA 0.245 4.416 4.170 0.002 0.000 0.251 30 I C 0.517 176.729 176.117 0.159 0.000 1.102 30 I CA 0.838 62.015 61.300 -0.205 0.000 1.457 30 I CB -1.048 36.665 38.000 -0.478 0.000 1.285 30 I HN 0.635 nan 8.210 nan 0.000 0.459 31 Y N -0.618 119.772 120.300 0.149 0.000 2.713 31 Y HA 0.480 5.031 4.550 0.002 0.000 0.335 31 Y C 0.092 176.239 175.900 0.411 0.000 1.222 31 Y CA -1.499 56.755 58.100 0.256 0.000 1.061 31 Y CB 0.196 38.750 38.460 0.157 0.000 1.314 31 Y HN 0.172 nan 8.280 nan 0.000 0.453 32 D N 1.121 121.554 120.400 0.055 0.000 3.574 32 D HA -0.332 4.310 4.640 0.002 0.000 0.153 32 D C 0.263 176.531 176.300 -0.054 0.000 0.965 32 D CA 3.052 57.010 54.000 -0.069 0.000 1.047 32 D CB -0.403 40.256 40.800 -0.235 0.000 0.492 32 D HN 0.811 nan 8.370 nan 0.000 0.492 33 R N -0.984 119.428 120.500 -0.146 0.000 2.507 33 R HA 0.358 4.699 4.340 0.002 0.000 0.298 33 R C -0.871 175.418 176.300 -0.019 0.000 0.999 33 R CA -0.137 55.851 56.100 -0.186 0.000 1.082 33 R CB 0.171 30.281 30.300 -0.318 0.000 1.246 33 R HN 0.247 nan 8.270 nan 0.000 0.553 34 W N 0.450 121.826 121.300 0.126 0.000 2.390 34 W HA 0.640 5.301 4.660 0.002 0.000 0.312 34 W C 0.239 176.826 176.519 0.113 0.000 1.123 34 W CA -0.523 56.901 57.345 0.131 0.000 1.202 34 W CB 1.172 30.672 29.460 0.066 0.000 1.251 34 W HN 0.016 nan 8.180 nan 0.000 0.511 35 A N 2.167 125.201 122.820 0.357 0.000 2.486 35 A HA 0.858 5.179 4.320 0.002 0.000 0.289 35 A C -1.668 176.042 177.584 0.210 0.000 1.176 35 A CA -0.804 51.272 52.037 0.066 0.000 0.757 35 A CB 1.891 20.865 19.000 -0.043 0.000 1.337 35 A HN 0.533 nan 8.150 nan 0.000 0.423 36 V N 0.431 120.406 119.914 0.102 0.000 2.789 36 V HA 0.769 4.891 4.120 0.002 0.000 0.311 36 V C -1.351 174.759 176.094 0.027 0.000 1.073 36 V CA -0.528 61.848 62.300 0.126 0.000 0.921 36 V CB 1.466 33.415 31.823 0.209 0.000 1.009 36 V HN 0.819 nan 8.190 nan 0.000 0.426 37 L N 5.912 127.120 121.223 -0.026 0.000 2.350 37 L HA 0.657 4.999 4.340 0.002 0.000 0.260 37 L C -2.542 174.216 176.870 -0.187 0.000 1.015 37 L CA -2.193 52.564 54.840 -0.139 0.000 0.821 37 L CB 3.021 44.933 42.059 -0.244 0.000 1.370 37 L HN 0.448 nan 8.230 nan 0.000 0.416 38 P HA 0.100 nan 4.420 nan 0.000 0.269 38 P C -0.044 177.024 177.300 -0.387 0.000 1.209 38 P CA -0.189 62.727 63.100 -0.306 0.000 0.776 38 P CB 0.653 32.040 31.700 -0.522 0.000 0.876 39 R N 3.000 123.378 120.500 -0.204 0.000 2.127 39 R HA -0.195 4.146 4.340 0.002 0.000 0.238 39 R C 1.940 178.127 176.300 -0.189 0.000 1.134 39 R CA 1.488 57.492 56.100 -0.160 0.000 0.975 39 R CB -0.481 29.780 30.300 -0.065 0.000 0.865 39 R HN 0.672 nan 8.270 nan 0.000 0.447 40 H N -1.442 117.558 119.070 -0.118 0.000 2.545 40 H HA 0.060 4.617 4.556 0.002 0.000 0.282 40 H C 1.429 176.660 175.328 -0.163 0.000 1.020 40 H CA 0.879 56.859 56.048 -0.113 0.000 1.243 40 H CB -0.107 29.662 29.762 0.012 0.000 1.377 40 H HN 0.300 nan 8.280 nan 0.000 0.581 41 A N 1.706 124.183 122.820 -0.573 0.000 2.121 41 A HA -0.105 4.216 4.320 0.002 0.000 0.218 41 A C 1.239 178.669 177.584 -0.257 0.000 1.154 41 A CA 0.498 52.123 52.037 -0.688 0.000 0.679 41 A CB -0.415 17.719 19.000 -1.444 0.000 0.795 41 A HN 0.472 nan 8.150 nan 0.000 0.458 42 K N -0.508 119.720 120.400 -0.286 0.000 3.777 42 K HA -0.141 4.180 4.320 0.002 0.000 0.276 42 K C -2.391 174.173 176.600 -0.060 0.000 0.877 42 K CA 0.498 56.651 56.287 -0.224 0.000 0.724 42 K CB -1.519 30.686 32.500 -0.491 0.000 1.589 42 K HN 0.530 nan 8.250 nan 0.000 0.444 43 P HA -0.025 nan 4.420 nan 0.000 0.268 43 P C 0.579 177.892 177.300 0.022 0.000 1.204 43 P CA 0.289 63.389 63.100 0.000 0.000 0.768 43 P CB 1.178 32.861 31.700 -0.028 0.000 0.842 44 G N 3.319 112.150 108.800 0.051 0.000 2.543 44 G HA2 0.315 4.276 3.960 0.002 0.000 0.267 44 G HA3 0.315 4.276 3.960 0.002 0.000 0.267 44 G C -1.355 173.559 174.900 0.023 0.000 1.406 44 G CA -0.970 44.157 45.100 0.044 0.000 1.048 44 G HN 0.306 nan 8.290 nan 0.000 0.548 45 P HA -0.010 nan 4.420 nan 0.000 0.220 45 P C 0.594 177.895 177.300 0.002 0.000 1.148 45 P CA 1.475 64.578 63.100 0.006 0.000 0.803 45 P CB -0.000 31.704 31.700 0.007 0.000 0.782 46 T N -2.053 112.509 114.554 0.012 0.000 2.912 46 T HA 0.680 5.032 4.350 0.002 0.000 0.299 46 T C -0.167 174.548 174.700 0.025 0.000 1.052 46 T CA -0.972 61.135 62.100 0.011 0.000 0.996 46 T CB 1.965 70.838 68.868 0.009 0.000 1.070 46 T HN 0.087 nan 8.240 nan 0.000 0.465 47 I N -0.354 120.231 120.570 0.025 0.000 3.108 47 I HA 0.802 4.974 4.170 0.002 0.000 0.312 47 I C -1.558 174.582 176.117 0.039 0.000 1.095 47 I CA -1.776 59.551 61.300 0.044 0.000 1.000 47 I CB 1.775 39.804 38.000 0.050 0.000 1.229 47 I HN 0.455 nan 8.210 nan 0.000 0.454 48 L N 3.451 124.705 121.223 0.052 0.000 2.265 48 L HA 0.530 4.872 4.340 0.002 0.000 0.289 48 L C -0.498 176.403 176.870 0.052 0.000 1.033 48 L CA -0.302 54.563 54.840 0.042 0.000 0.814 48 L CB 1.080 43.163 42.059 0.039 0.000 1.203 48 L HN 0.728 nan 8.230 nan 0.000 0.423 49 M N 5.133 124.758 119.600 0.042 0.000 2.078 49 M HA 0.358 4.839 4.480 0.002 0.000 0.320 49 M C -0.232 176.091 176.300 0.038 0.000 0.969 49 M CA -0.168 55.163 55.300 0.052 0.000 0.929 49 M CB 0.376 33.008 32.600 0.054 0.000 1.504 49 M HN 0.622 nan 8.290 nan 0.000 0.419 50 N N 3.973 122.698 118.700 0.040 0.000 2.714 50 N HA -0.201 4.541 4.740 0.002 0.000 0.253 50 N C -0.780 174.741 175.510 0.018 0.000 1.024 50 N CA 1.530 54.597 53.050 0.027 0.000 0.726 50 N CB -1.339 37.163 38.487 0.025 0.000 0.908 50 N HN 0.988 nan 8.380 nan 0.000 0.542 51 D N -2.114 118.297 120.400 0.019 0.000 3.059 51 D HA -0.237 4.404 4.640 0.002 0.000 0.220 51 D C 0.166 176.471 176.300 0.009 0.000 1.169 51 D CA 1.372 55.379 54.000 0.012 0.000 0.902 51 D CB -0.868 39.935 40.800 0.005 0.000 1.116 51 D HN 0.786 nan 8.370 nan 0.000 0.417 52 Q N 0.486 120.293 119.800 0.011 0.000 2.340 52 Q HA 0.249 4.590 4.340 0.002 0.000 0.268 52 Q C -0.570 175.434 176.000 0.007 0.000 1.031 52 Q CA -0.630 55.176 55.803 0.005 0.000 0.804 52 Q CB 1.408 30.147 28.738 0.001 0.000 1.286 52 Q HN -0.100 nan 8.270 nan 0.000 0.448 53 E N 2.246 122.448 120.200 0.003 0.000 2.366 53 E HA 0.145 4.496 4.350 0.002 0.000 0.266 53 E C -0.856 175.741 176.600 -0.005 0.000 1.015 53 E CA 0.118 56.519 56.400 0.003 0.000 0.906 53 E CB 1.212 30.912 29.700 -0.000 0.000 0.979 53 E HN 0.316 nan 8.360 nan 0.000 0.443 54 V N 1.977 121.889 119.914 -0.004 0.000 2.638 54 V HA 0.398 4.520 4.120 0.002 0.000 0.306 54 V C 0.556 176.638 176.094 -0.019 0.000 1.052 54 V CA -1.014 61.277 62.300 -0.016 0.000 0.885 54 V CB 2.170 33.985 31.823 -0.014 0.000 0.999 54 V HN 0.757 nan 8.190 nan 0.000 0.424 55 G N 2.618 111.398 108.800 -0.033 0.000 2.467 55 G HA2 0.474 4.435 3.960 0.002 0.000 0.257 55 G HA3 0.474 4.435 3.960 0.002 0.000 0.257 55 G C -0.617 174.253 174.900 -0.051 0.000 1.227 55 G CA -0.237 44.841 45.100 -0.036 0.000 0.835 55 G HN 0.566 nan 8.290 nan 0.000 0.556 56 V N 3.345 123.232 119.914 -0.045 0.000 2.347 56 V HA 0.168 4.289 4.120 0.002 0.000 0.280 56 V C 1.105 177.153 176.094 -0.078 0.000 1.021 56 V CA -0.356 61.906 62.300 -0.063 0.000 0.847 56 V CB 1.332 33.133 31.823 -0.036 0.000 0.990 56 V HN 0.726 nan 8.190 nan 0.000 0.444 57 L N 2.451 123.597 121.223 -0.128 0.000 2.270 57 L HA 0.278 4.619 4.340 0.002 0.000 0.210 57 L C 0.457 177.264 176.870 -0.105 0.000 1.104 57 L CA 0.913 55.677 54.840 -0.127 0.000 0.804 57 L CB 0.140 42.089 42.059 -0.184 0.000 0.937 57 L HN 0.662 nan 8.230 nan 0.000 0.450 58 D N -1.184 119.141 120.400 -0.126 0.000 2.706 58 D HA 0.562 5.204 4.640 0.002 0.000 0.227 58 D C -1.726 174.586 176.300 0.020 0.000 1.233 58 D CA -0.172 53.811 54.000 -0.029 0.000 0.768 58 D CB 1.814 42.629 40.800 0.024 0.000 1.490 58 D HN -0.021 nan 8.370 nan 0.000 0.458 59 A N 2.446 125.322 122.820 0.093 0.000 2.408 59 A HA 0.734 5.056 4.320 0.002 0.000 0.295 59 A C -1.140 176.509 177.584 0.108 0.000 1.040 59 A CA -0.754 51.348 52.037 0.107 0.000 0.707 59 A CB 1.201 20.223 19.000 0.036 0.000 1.235 59 A HN 0.319 nan 8.150 nan 0.000 0.418 60 K N 2.332 122.799 120.400 0.113 0.000 2.483 60 K HA 0.351 4.672 4.320 0.002 0.000 0.256 60 K C -1.030 175.541 176.600 -0.048 0.000 0.961 60 K CA -0.280 56.021 56.287 0.023 0.000 0.873 60 K CB 2.168 34.663 32.500 -0.008 0.000 1.107 60 K HN 0.753 nan 8.250 nan 0.000 0.432 61 E N 4.265 124.429 120.200 -0.059 0.000 2.052 61 E HA 0.124 4.476 4.350 0.002 0.000 0.283 61 E C -0.275 176.254 176.600 -0.118 0.000 1.071 61 E CA -0.322 56.026 56.400 -0.087 0.000 0.851 61 E CB 0.699 30.358 29.700 -0.068 0.000 1.066 61 E HN 0.296 nan 8.360 nan 0.000 0.396 62 L N 3.632 124.745 121.223 -0.183 0.000 2.416 62 L HA 0.225 4.566 4.340 0.002 0.000 0.272 62 L C 0.353 177.123 176.870 -0.166 0.000 1.161 62 L CA -0.347 54.346 54.840 -0.245 0.000 0.845 62 L CB 0.194 41.970 42.059 -0.472 0.000 1.119 62 L HN 0.328 nan 8.230 nan 0.000 0.464 63 V N -1.362 118.478 119.914 -0.123 0.000 3.130 63 V HA 0.580 4.702 4.120 0.002 0.000 0.310 63 V C -0.704 175.376 176.094 -0.023 0.000 1.158 63 V CA -1.087 61.180 62.300 -0.055 0.000 1.029 63 V CB 2.003 33.809 31.823 -0.029 0.000 1.057 63 V HN 0.759 nan 8.190 nan 0.000 0.436 64 D N 1.233 121.646 120.400 0.022 0.000 2.478 64 D HA 0.178 4.820 4.640 0.002 0.000 0.274 64 D C 1.031 177.356 176.300 0.042 0.000 1.234 64 D CA -0.078 53.958 54.000 0.060 0.000 1.069 64 D CB 0.745 41.596 40.800 0.085 0.000 1.113 64 D HN 0.833 nan 8.370 nan 0.000 0.571 65 K N -1.358 119.071 120.400 0.048 0.000 2.442 65 K HA -0.114 4.207 4.320 0.002 0.000 0.199 65 K C 0.091 176.701 176.600 0.018 0.000 1.044 65 K CA 1.231 57.535 56.287 0.029 0.000 0.941 65 K CB -0.091 32.423 32.500 0.023 0.000 0.759 65 K HN 0.191 nan 8.250 nan 0.000 0.472 66 D N -0.010 120.402 120.400 0.020 0.000 2.501 66 D HA 0.127 4.768 4.640 0.002 0.000 0.226 66 D C 0.536 176.845 176.300 0.014 0.000 1.198 66 D CA 0.486 54.494 54.000 0.013 0.000 0.830 66 D CB 0.973 41.779 40.800 0.010 0.000 1.014 66 D HN 0.451 nan 8.370 nan 0.000 0.496 67 G N 1.137 109.945 108.800 0.015 0.000 2.162 67 G HA2 -0.282 3.680 3.960 0.002 0.000 0.260 67 G HA3 -0.282 3.680 3.960 0.002 0.000 0.260 67 G C 0.631 175.542 174.900 0.019 0.000 0.976 67 G CA 0.450 45.557 45.100 0.011 0.000 0.655 67 G HN 0.301 nan 8.290 nan 0.000 0.533 68 T N 1.213 115.786 114.554 0.033 0.000 2.870 68 T HA 0.290 4.641 4.350 0.002 0.000 0.300 68 T C 0.694 175.416 174.700 0.037 0.000 0.989 68 T CA 0.022 62.152 62.100 0.051 0.000 1.139 68 T CB 0.990 69.907 68.868 0.082 0.000 0.920 68 T HN 0.482 nan 8.240 nan 0.000 0.537 69 N N 2.761 121.480 118.700 0.031 0.000 2.357 69 N HA -0.027 4.715 4.740 0.002 0.000 0.257 69 N C 0.340 175.855 175.510 0.008 0.000 1.250 69 N CA -0.017 53.037 53.050 0.007 0.000 0.862 69 N CB 0.354 38.845 38.487 0.006 0.000 1.066 69 N HN 0.554 nan 8.380 nan 0.000 0.468 70 L N 1.982 123.191 121.223 -0.024 0.000 2.766 70 L HA 0.116 4.457 4.340 0.002 0.000 0.242 70 L C 0.545 177.406 176.870 -0.014 0.000 1.136 70 L CA -0.001 54.828 54.840 -0.018 0.000 0.933 70 L CB -0.028 41.981 42.059 -0.083 0.000 1.241 70 L HN 0.665 nan 8.230 nan 0.000 0.522 71 E N 0.874 121.062 120.200 -0.020 0.000 2.868 71 E HA -0.210 4.141 4.350 0.002 0.000 0.278 71 E C -0.811 175.777 176.600 -0.021 0.000 1.009 71 E CA 0.651 57.055 56.400 0.007 0.000 0.856 71 E CB -1.409 28.329 29.700 0.065 0.000 1.428 71 E HN 0.380 nan 8.360 nan 0.000 0.423 72 L N -0.407 120.769 121.223 -0.078 0.000 2.381 72 L HA 0.620 4.961 4.340 0.002 0.000 0.268 72 L C -0.096 176.699 176.870 -0.125 0.000 0.997 72 L CA -0.835 53.948 54.840 -0.096 0.000 0.818 72 L CB 2.379 44.371 42.059 -0.112 0.000 1.310 72 L HN -0.084 nan 8.230 nan 0.000 0.416 73 T N 3.550 118.043 114.554 -0.101 0.000 2.812 73 T HA 0.550 4.902 4.350 0.002 0.000 0.282 73 T C -0.338 174.358 174.700 -0.007 0.000 0.990 73 T CA -0.444 61.610 62.100 -0.077 0.000 0.960 73 T CB 1.120 69.933 68.868 -0.091 0.000 0.948 73 T HN 0.250 nan 8.240 nan 0.000 0.438 74 L N 5.175 126.414 121.223 0.027 0.000 2.312 74 L HA 0.695 5.037 4.340 0.002 0.000 0.281 74 L C -0.147 176.931 176.870 0.346 0.000 1.070 74 L CA -0.947 54.006 54.840 0.188 0.000 0.805 74 L CB 0.849 42.937 42.059 0.048 0.000 1.174 74 L HN 0.483 nan 8.230 nan 0.000 0.434 75 L N 0.811 122.261 121.223 0.379 0.000 2.401 75 L HA 0.680 5.021 4.340 0.002 0.000 0.266 75 L C -0.901 175.950 176.870 -0.033 0.000 0.991 75 L CA -0.899 54.055 54.840 0.190 0.000 0.818 75 L CB 2.207 44.303 42.059 0.061 0.000 1.321 75 L HN 0.510 nan 8.230 nan 0.000 0.413 76 K N 3.347 123.438 120.400 -0.515 0.000 2.235 76 K HA 0.662 4.984 4.320 0.002 0.000 0.266 76 K C -1.349 174.996 176.600 -0.425 0.000 0.980 76 K CA -0.631 55.095 56.287 -0.935 0.000 0.849 76 K CB 1.490 33.018 32.500 -1.620 0.000 1.098 76 K HN 0.733 nan 8.250 nan 0.000 0.445 77 L N 3.118 124.159 121.223 -0.304 0.000 2.309 77 L HA 0.303 4.645 4.340 0.002 0.000 0.282 77 L C 0.187 176.940 176.870 -0.194 0.000 1.036 77 L CA -1.071 53.662 54.840 -0.178 0.000 0.806 77 L CB 1.197 43.207 42.059 -0.082 0.000 1.220 77 L HN 0.592 nan 8.230 nan 0.000 0.429 78 N N 4.102 122.716 118.700 -0.144 0.000 2.739 78 N HA 0.151 4.892 4.740 0.002 0.000 0.266 78 N C -0.844 174.595 175.510 -0.118 0.000 1.168 78 N CA -0.149 52.825 53.050 -0.126 0.000 1.055 78 N CB -0.056 38.376 38.487 -0.092 0.000 1.393 78 N HN 0.645 nan 8.380 nan 0.000 0.514 79 R N 1.298 121.710 120.500 -0.148 0.000 2.680 79 R HA 0.388 4.729 4.340 0.002 0.000 0.269 79 R C -0.312 175.894 176.300 -0.156 0.000 1.026 79 R CA -0.751 55.261 56.100 -0.146 0.000 0.889 79 R CB 0.559 30.757 30.300 -0.169 0.000 1.241 79 R HN 0.005 nan 8.270 nan 0.000 0.463 80 N N 0.844 119.467 118.700 -0.127 0.000 2.135 80 N HA -0.119 4.623 4.740 0.002 0.000 0.186 80 N C -0.113 175.315 175.510 -0.136 0.000 1.027 80 N CA 0.987 53.970 53.050 -0.113 0.000 0.849 80 N CB -0.013 38.426 38.487 -0.080 0.000 1.002 80 N HN 0.618 nan 8.380 nan 0.000 0.425 81 E N 1.698 121.802 120.200 -0.160 0.000 2.414 81 E HA -0.002 4.349 4.350 0.002 0.000 0.263 81 E C -0.559 175.873 176.600 -0.280 0.000 1.000 81 E CA 0.289 56.580 56.400 -0.181 0.000 0.914 81 E CB 0.560 30.155 29.700 -0.176 0.000 0.948 81 E HN 0.050 nan 8.360 nan 0.000 0.444 82 K N 3.094 123.371 120.400 -0.205 0.000 2.110 82 K HA 0.256 4.577 4.320 0.002 0.000 0.263 82 K C -0.685 175.811 176.600 -0.174 0.000 0.975 82 K CA -0.729 55.433 56.287 -0.209 0.000 0.895 82 K CB 0.795 33.261 32.500 -0.057 0.000 1.060 82 K HN 0.313 nan 8.250 nan 0.000 0.448 83 F N 1.511 121.465 119.950 0.008 0.000 2.418 83 F HA 0.168 4.697 4.527 0.002 0.000 0.341 83 F C 1.317 177.152 175.800 0.058 0.000 1.120 83 F CA -0.377 57.640 58.000 0.027 0.000 1.232 83 F CB 0.424 39.444 39.000 0.034 0.000 1.175 83 F HN 0.235 nan 8.300 nan 0.000 0.569 84 R N 2.384 123.042 120.500 0.265 0.000 2.522 84 R HA -0.036 4.305 4.340 0.002 0.000 0.284 84 R C -0.694 175.735 176.300 0.216 0.000 1.032 84 R CA -0.302 55.909 56.100 0.186 0.000 1.049 84 R CB 0.184 30.570 30.300 0.143 0.000 0.956 84 R HN 0.613 nan 8.270 nan 0.000 0.422 85 D N 5.008 125.528 120.400 0.202 0.000 2.363 85 D HA -0.040 4.602 4.640 0.002 0.000 0.263 85 D C 0.991 177.380 176.300 0.149 0.000 1.258 85 D CA 0.006 54.127 54.000 0.202 0.000 0.907 85 D CB 0.239 41.136 40.800 0.163 0.000 1.107 85 D HN 0.614 nan 8.370 nan 0.000 0.495 86 I N 0.662 121.321 120.570 0.148 0.000 3.927 86 I HA 0.264 4.435 4.170 0.002 0.000 0.332 86 I C 1.437 177.622 176.117 0.114 0.000 1.485 86 I CA -0.671 60.772 61.300 0.239 0.000 1.131 86 I CB 0.251 38.426 38.000 0.290 0.000 1.092 86 I HN 0.043 nan 8.210 nan 0.000 0.410 87 R N 1.746 122.230 120.500 -0.027 0.000 2.152 87 R HA -0.030 4.311 4.340 0.002 0.000 0.232 87 R C 2.288 178.533 176.300 -0.093 0.000 1.117 87 R CA 1.450 57.495 56.100 -0.091 0.000 0.981 87 R CB -0.334 29.872 30.300 -0.158 0.000 0.870 87 R HN 0.627 nan 8.270 nan 0.000 0.451 88 G N -0.168 108.522 108.800 -0.183 0.000 2.470 88 G HA2 -0.210 3.751 3.960 0.002 0.000 0.220 88 G HA3 -0.210 3.751 3.960 0.002 0.000 0.220 88 G C 0.846 175.556 174.900 -0.318 0.000 1.121 88 G CA 0.378 45.301 45.100 -0.295 0.000 0.766 88 G HN 0.212 nan 8.290 nan 0.000 0.553 89 F N 0.326 120.282 119.950 0.010 0.000 2.789 89 F HA 0.396 4.926 4.527 0.004 0.000 0.300 89 F C 1.079 176.884 175.800 0.009 0.000 1.132 89 F CA -0.350 57.667 58.000 0.028 0.000 1.404 89 F CB 0.102 39.178 39.000 0.127 0.000 1.114 89 F HN -0.090 nan 8.300 nan 0.000 0.584 90 L N 0.308 121.605 121.223 0.123 0.000 2.312 90 L HA 0.573 4.915 4.340 0.002 0.000 0.281 90 L C 0.550 177.443 176.870 0.038 0.000 1.070 90 L CA -0.978 53.909 54.840 0.078 0.000 0.805 90 L CB 0.898 42.987 42.059 0.050 0.000 1.174 90 L HN -0.056 nan 8.230 nan 0.000 0.434 91 A N 3.241 126.082 122.820 0.036 0.000 2.313 91 A HA 0.295 4.616 4.320 0.002 0.000 0.261 91 A C 0.872 178.457 177.584 0.001 0.000 1.090 91 A CA -0.276 51.770 52.037 0.016 0.000 0.807 91 A CB 0.490 19.504 19.000 0.023 0.000 1.055 91 A HN 0.871 nan 8.150 nan 0.000 0.492 92 K N -0.294 120.105 120.400 -0.001 0.000 2.314 92 K HA 0.023 4.344 4.320 0.002 0.000 0.198 92 K C 0.287 176.890 176.600 0.005 0.000 1.045 92 K CA 1.228 57.516 56.287 0.001 0.000 0.988 92 K CB 0.146 32.640 32.500 -0.011 0.000 0.783 92 K HN 0.885 nan 8.250 nan 0.000 0.484 93 E N 0.109 120.313 120.200 0.008 0.000 2.433 93 E HA 0.248 4.599 4.350 0.002 0.000 0.273 93 E C -1.358 175.262 176.600 0.035 0.000 0.950 93 E CA -1.016 55.396 56.400 0.020 0.000 0.796 93 E CB 0.875 30.584 29.700 0.015 0.000 1.330 93 E HN -0.209 nan 8.360 nan 0.000 0.455 94 E N 0.364 120.596 120.200 0.054 0.000 2.529 94 E HA 0.151 4.503 4.350 0.002 0.000 0.259 94 E C -0.759 175.879 176.600 0.064 0.000 0.966 94 E CA 0.176 56.620 56.400 0.073 0.000 0.937 94 E CB 0.739 30.494 29.700 0.092 0.000 0.923 94 E HN 0.273 nan 8.360 nan 0.000 0.468 95 V N 3.699 123.655 119.914 0.069 0.000 2.435 95 V HA 0.207 4.328 4.120 0.002 0.000 0.290 95 V C 0.222 176.358 176.094 0.070 0.000 1.030 95 V CA -0.552 61.783 62.300 0.058 0.000 0.881 95 V CB 1.435 33.285 31.823 0.045 0.000 0.983 95 V HN 0.609 nan 8.190 nan 0.000 0.445 96 E N 2.567 122.804 120.200 0.062 0.000 2.202 96 E HA 0.780 5.132 4.350 0.002 0.000 0.272 96 E C -1.326 175.306 176.600 0.053 0.000 0.951 96 E CA -0.527 55.916 56.400 0.073 0.000 0.813 96 E CB 2.653 32.398 29.700 0.074 0.000 1.151 96 E HN 0.387 nan 8.360 nan 0.000 0.398 97 V N 2.005 121.953 119.914 0.055 0.000 3.178 97 V HA 0.093 4.214 4.120 0.002 0.000 0.302 97 V C -0.070 176.048 176.094 0.039 0.000 1.262 97 V CA -0.512 61.809 62.300 0.035 0.000 1.030 97 V CB 2.322 34.157 31.823 0.020 0.000 1.074 97 V HN 0.756 nan 8.190 nan 0.000 0.438 98 N N 1.016 119.732 118.700 0.028 0.000 2.333 98 N HA 0.089 4.830 4.740 0.002 0.000 0.178 98 N C -0.458 175.068 175.510 0.026 0.000 1.018 98 N CA 0.426 53.495 53.050 0.031 0.000 0.882 98 N CB 0.381 38.882 38.487 0.023 0.000 0.984 98 N HN 0.538 nan 8.380 nan 0.000 0.434 99 E N 0.335 120.542 120.200 0.013 0.000 2.283 99 E HA 0.454 4.805 4.350 0.002 0.000 0.258 99 E C -1.222 175.371 176.600 -0.012 0.000 0.893 99 E CA -0.319 56.083 56.400 0.003 0.000 0.798 99 E CB 2.037 31.739 29.700 0.003 0.000 1.242 99 E HN 0.113 nan 8.360 nan 0.000 0.414 100 A N 2.040 124.838 122.820 -0.038 0.000 2.322 100 A HA 0.811 5.133 4.320 0.002 0.000 0.327 100 A C -0.657 176.872 177.584 -0.092 0.000 1.134 100 A CA -0.665 51.328 52.037 -0.073 0.000 0.831 100 A CB 1.474 20.388 19.000 -0.142 0.000 1.288 100 A HN 0.289 nan 8.150 nan 0.000 0.472 101 V N 1.072 120.941 119.914 -0.075 0.000 2.588 101 V HA 0.425 4.546 4.120 0.002 0.000 0.304 101 V C -1.064 174.956 176.094 -0.123 0.000 1.042 101 V CA -0.445 61.825 62.300 -0.050 0.000 0.877 101 V CB 1.468 33.353 31.823 0.103 0.000 0.996 101 V HN 0.793 nan 8.190 nan 0.000 0.425 102 L N 5.383 126.467 121.223 -0.231 0.000 2.272 102 L HA 0.872 5.213 4.340 0.002 0.000 0.289 102 L C 0.192 176.919 176.870 -0.238 0.000 1.032 102 L CA 0.042 54.701 54.840 -0.302 0.000 0.810 102 L CB 1.092 42.838 42.059 -0.522 0.000 1.205 102 L HN 0.736 nan 8.230 nan 0.000 0.422 103 A N 6.567 129.255 122.820 -0.220 0.000 2.304 103 A HA 0.827 5.148 4.320 0.002 0.000 0.323 103 A C -0.961 176.427 177.584 -0.325 0.000 1.195 103 A CA -0.560 51.252 52.037 -0.375 0.000 0.826 103 A CB 0.593 19.395 19.000 -0.331 0.000 1.184 103 A HN 0.562 nan 8.150 nan 0.000 0.496 104 I N 1.804 122.146 120.570 -0.380 0.000 2.545 104 I HA 0.441 4.612 4.170 0.002 0.000 0.292 104 I C -0.673 175.347 176.117 -0.161 0.000 1.040 104 I CA -0.803 60.372 61.300 -0.209 0.000 1.068 104 I CB 1.812 39.707 38.000 -0.176 0.000 1.251 104 I HN 0.726 nan 8.210 nan 0.000 0.424 105 N N 3.686 122.350 118.700 -0.060 0.000 2.581 105 N HA 0.542 5.283 4.740 0.002 0.000 0.279 105 N C -0.977 174.548 175.510 0.025 0.000 1.124 105 N CA -0.165 52.870 53.050 -0.025 0.000 0.833 105 N CB 1.284 39.741 38.487 -0.050 0.000 1.338 105 N HN 0.848 nan 8.380 nan 0.000 0.533 106 T N -1.212 113.372 114.554 0.050 0.000 2.812 106 T HA 0.348 4.699 4.350 0.002 0.000 0.294 106 T C 1.086 175.774 174.700 -0.019 0.000 1.159 106 T CA -0.094 62.019 62.100 0.020 0.000 1.008 106 T CB 0.667 69.547 68.868 0.019 0.000 1.289 106 T HN 0.189 nan 8.240 nan 0.000 0.514 107 S N -0.157 115.510 115.700 -0.054 0.000 2.442 107 S HA -0.108 4.363 4.470 0.002 0.000 0.236 107 S C 1.735 176.248 174.600 -0.145 0.000 1.007 107 S CA 1.162 59.316 58.200 -0.076 0.000 0.965 107 S CB -0.583 62.574 63.200 -0.072 0.000 0.773 107 S HN 0.797 nan 8.310 nan 0.000 0.504 108 K N 0.299 120.552 120.400 -0.244 0.000 2.076 108 K HA 0.135 4.456 4.320 0.002 0.000 0.204 108 K C -0.485 175.722 176.600 -0.655 0.000 1.051 108 K CA 0.673 56.643 56.287 -0.528 0.000 0.949 108 K CB 0.036 32.068 32.500 -0.779 0.000 0.726 108 K HN 0.492 nan 8.250 nan 0.000 0.443 109 F N 1.875 121.801 119.950 -0.041 0.000 2.550 109 F HA 0.353 4.879 4.527 -0.001 0.000 0.348 109 F C -2.474 173.296 175.800 -0.051 0.000 1.219 109 F CA -2.572 55.402 58.000 -0.043 0.000 1.203 109 F CB 1.545 40.512 39.000 -0.055 0.000 1.436 109 F HN -0.139 nan 8.300 nan 0.000 0.541 110 P HA 0.110 nan 4.420 nan 0.000 0.276 110 P C -0.359 176.975 177.300 0.056 0.000 1.235 110 P CA -0.105 63.029 63.100 0.055 0.000 0.772 110 P CB 0.458 32.178 31.700 0.034 0.000 0.871 111 N N 1.295 120.003 118.700 0.013 0.000 2.698 111 N HA -0.211 4.531 4.740 0.002 0.000 0.258 111 N C -0.524 174.997 175.510 0.019 0.000 0.978 111 N CA 1.206 54.262 53.050 0.011 0.000 0.777 111 N CB -1.320 37.240 38.487 0.121 0.000 0.907 111 N HN 0.553 nan 8.380 nan 0.000 0.543 112 M N 0.441 119.961 119.600 -0.132 0.000 2.404 112 M HA 0.381 4.862 4.480 0.002 0.000 0.338 112 M C -0.609 175.484 176.300 -0.344 0.000 1.150 112 M CA -0.466 54.785 55.300 -0.081 0.000 1.016 112 M CB 1.186 33.771 32.600 -0.024 0.000 1.672 112 M HN 0.038 nan 8.290 nan 0.000 0.448 113 Y N 2.943 123.260 120.300 0.028 0.000 2.391 113 Y HA 0.616 5.167 4.550 0.000 0.000 0.341 113 Y C -0.623 175.239 175.900 -0.063 0.000 0.965 113 Y CA -0.718 57.398 58.100 0.026 0.000 1.067 113 Y CB 1.398 40.007 38.460 0.249 0.000 1.199 113 Y HN 0.481 nan 8.280 nan 0.000 0.450 114 I N 5.753 126.302 120.570 -0.034 0.000 2.418 114 I HA 0.362 4.534 4.170 0.002 0.000 0.287 114 I C -2.546 173.473 176.117 -0.163 0.000 1.008 114 I CA -2.350 58.862 61.300 -0.146 0.000 1.104 114 I CB 2.270 40.069 38.000 -0.336 0.000 1.264 114 I HN 0.330 nan 8.210 nan 0.000 0.438 115 P HA 0.050 nan 4.420 nan 0.000 0.284 115 P C 0.597 177.835 177.300 -0.103 0.000 1.343 115 P CA -0.131 62.916 63.100 -0.087 0.000 0.826 115 P CB 1.253 32.918 31.700 -0.059 0.000 0.956 116 V N 0.781 120.599 119.914 -0.160 0.000 3.649 116 V HA 0.358 4.479 4.120 0.002 0.000 0.275 116 V C 1.053 177.172 176.094 0.041 0.000 1.281 116 V CA 0.704 62.942 62.300 -0.104 0.000 1.143 116 V CB -1.161 30.485 31.823 -0.295 0.000 0.892 116 V HN 0.743 nan 8.190 nan 0.000 0.441 117 G N 1.085 109.892 108.800 0.011 0.000 2.528 117 G HA2 -0.362 3.599 3.960 0.002 0.000 0.262 117 G HA3 -0.362 3.599 3.960 0.002 0.000 0.262 117 G C -0.144 174.792 174.900 0.060 0.000 1.200 117 G CA 0.489 45.617 45.100 0.046 0.000 0.951 117 G HN 1.034 nan 8.290 nan 0.000 0.566 118 Q N -0.259 119.595 119.800 0.091 0.000 2.330 118 Q HA 0.481 4.823 4.340 0.002 0.000 0.279 118 Q C -0.069 176.026 176.000 0.159 0.000 1.024 118 Q CA 0.241 56.106 55.803 0.104 0.000 0.900 118 Q CB 1.008 29.808 28.738 0.103 0.000 1.221 118 Q HN 0.992 nan 8.270 nan 0.000 0.396 119 V N 4.502 124.502 119.914 0.144 0.000 2.409 119 V HA 0.454 4.576 4.120 0.002 0.000 0.291 119 V C 0.008 176.216 176.094 0.190 0.000 1.020 119 V CA -0.376 62.052 62.300 0.213 0.000 0.848 119 V CB 1.338 33.254 31.823 0.154 0.000 0.990 119 V HN 0.952 nan 8.190 nan 0.000 0.430 120 T N 1.932 116.617 114.554 0.218 0.000 2.895 120 T HA 0.447 4.798 4.350 0.002 0.000 0.283 120 T C -0.220 174.609 174.700 0.214 0.000 1.014 120 T CA -0.638 61.577 62.100 0.191 0.000 1.037 120 T CB 1.661 70.643 68.868 0.190 0.000 1.006 120 T HN 0.778 nan 8.240 nan 0.000 0.468 121 E N 3.127 123.431 120.200 0.173 0.000 2.029 121 E HA 0.096 4.447 4.350 0.002 0.000 0.276 121 E C -0.384 176.331 176.600 0.192 0.000 1.163 121 E CA -0.424 56.076 56.400 0.166 0.000 0.909 121 E CB 0.205 29.973 29.700 0.113 0.000 1.046 121 E HN 0.791 nan 8.360 nan 0.000 0.406 122 Y N 5.129 125.474 120.300 0.075 0.000 2.269 122 Y HA 0.123 4.675 4.550 0.003 0.000 0.294 122 Y C 1.350 177.282 175.900 0.054 0.000 1.120 122 Y CA 1.661 59.792 58.100 0.051 0.000 1.159 122 Y CB 0.373 38.846 38.460 0.021 0.000 1.024 122 Y HN 0.832 nan 8.280 nan 0.000 0.532 123 G N 0.150 109.044 108.800 0.155 0.000 2.848 123 G HA2 -0.340 3.622 3.960 0.002 0.000 0.246 123 G HA3 -0.340 3.622 3.960 0.002 0.000 0.246 123 G C -0.348 174.636 174.900 0.139 0.000 1.374 123 G CA -0.120 45.042 45.100 0.104 0.000 0.982 123 G HN 0.402 nan 8.290 nan 0.000 0.563 124 F N 2.365 122.306 119.950 -0.015 0.000 2.443 124 F HA 0.768 5.297 4.527 0.003 0.000 0.353 124 F C 0.158 175.981 175.800 0.039 0.000 1.101 124 F CA -0.421 57.580 58.000 0.000 0.000 1.226 124 F CB 0.581 39.565 39.000 -0.028 0.000 1.140 124 F HN 0.478 nan 8.300 nan 0.000 0.557 125 L N 4.952 125.514 121.223 -1.103 0.000 2.482 125 L HA 0.237 4.578 4.340 0.002 0.000 0.263 125 L C -1.154 175.020 176.870 -1.161 0.000 0.957 125 L CA -1.100 53.202 54.840 -0.897 0.000 0.836 125 L CB 2.262 43.994 42.059 -0.544 0.000 1.324 125 L HN 0.650 nan 8.230 nan 0.000 0.406 126 N N 3.572 121.818 118.700 -0.756 0.000 2.415 126 N HA 0.235 4.976 4.740 0.002 0.000 0.250 126 N C -1.106 174.214 175.510 -0.316 0.000 1.127 126 N CA -0.175 52.633 53.050 -0.403 0.000 0.945 126 N CB 0.544 38.952 38.487 -0.132 0.000 1.196 126 N HN 0.514 nan 8.380 nan 0.000 0.499 127 L N 3.935 124.985 121.223 -0.289 0.000 2.283 127 L HA 0.309 4.651 4.340 0.002 0.000 0.287 127 L C 1.015 177.819 176.870 -0.110 0.000 1.073 127 L CA -0.381 54.322 54.840 -0.229 0.000 0.822 127 L CB 0.097 42.045 42.059 -0.185 0.000 1.186 127 L HN 0.946 nan 8.230 nan 0.000 0.436 128 G N 3.294 112.044 108.800 -0.084 0.000 2.416 128 G HA2 -0.246 3.715 3.960 0.002 0.000 0.301 128 G HA3 -0.246 3.715 3.960 0.002 0.000 0.301 128 G C 0.955 175.834 174.900 -0.034 0.000 0.985 128 G CA 0.743 45.819 45.100 -0.041 0.000 0.934 128 G HN 1.323 nan 8.290 nan 0.000 0.513 129 G N -2.781 105.994 108.800 -0.043 0.000 2.194 129 G HA2 -0.069 3.892 3.960 0.002 0.000 0.236 129 G HA3 -0.069 3.892 3.960 0.002 0.000 0.236 129 G C 0.273 175.166 174.900 -0.012 0.000 0.987 129 G CA 0.656 45.745 45.100 -0.018 0.000 0.635 129 G HN 1.597 nan 8.290 nan 0.000 0.520 130 T N 3.154 117.687 114.554 -0.034 0.000 2.772 130 T HA 0.564 4.915 4.350 0.002 0.000 0.288 130 T C -2.701 171.973 174.700 -0.044 0.000 0.994 130 T CA -1.062 61.026 62.100 -0.019 0.000 0.951 130 T CB 2.486 71.344 68.868 -0.016 0.000 0.933 130 T HN 0.036 nan 8.240 nan 0.000 0.447 131 P HA 0.269 nan 4.420 nan 0.000 0.267 131 P C -0.638 176.688 177.300 0.043 0.000 1.209 131 P CA -0.015 63.160 63.100 0.125 0.000 0.763 131 P CB 0.365 32.266 31.700 0.335 0.000 0.816 132 T N 3.270 117.750 114.554 -0.125 0.000 2.912 132 T HA 0.440 4.792 4.350 0.002 0.000 0.299 132 T C -0.365 174.318 174.700 -0.029 0.000 1.052 132 T CA -0.818 61.241 62.100 -0.068 0.000 0.996 132 T CB 2.021 70.812 68.868 -0.129 0.000 1.070 132 T HN 0.166 nan 8.240 nan 0.000 0.465 133 K N 0.599 121.043 120.400 0.073 0.000 2.316 133 K HA 0.653 4.974 4.320 0.002 0.000 0.234 133 K C -0.127 176.538 176.600 0.109 0.000 1.054 133 K CA -1.154 55.207 56.287 0.123 0.000 0.879 133 K CB 1.119 33.717 32.500 0.163 0.000 1.252 133 K HN 0.533 nan 8.250 nan 0.000 0.471 134 R N 0.237 120.815 120.500 0.131 0.000 3.531 134 R HA -0.153 4.189 4.340 0.002 0.000 0.280 134 R C -0.512 175.879 176.300 0.150 0.000 1.130 134 R CA 0.420 56.608 56.100 0.146 0.000 0.757 134 R CB -1.540 28.868 30.300 0.180 0.000 1.218 134 R HN 0.423 nan 8.270 nan 0.000 0.454 135 M N 1.276 120.957 119.600 0.135 0.000 2.211 135 M HA 0.301 4.782 4.480 0.002 0.000 0.356 135 M C 0.442 176.863 176.300 0.201 0.000 1.216 135 M CA 0.115 55.502 55.300 0.146 0.000 1.134 135 M CB 0.786 33.425 32.600 0.063 0.000 1.564 135 M HN 0.123 nan 8.290 nan 0.000 0.463 136 L N 3.720 125.084 121.223 0.235 0.000 2.317 136 L HA 0.618 4.960 4.340 0.002 0.000 0.281 136 L C -0.373 176.649 176.870 0.253 0.000 1.024 136 L CA -0.400 54.608 54.840 0.280 0.000 0.810 136 L CB 1.818 44.075 42.059 0.330 0.000 1.240 136 L HN 0.697 nan 8.230 nan 0.000 0.427 137 M N 3.539 123.259 119.600 0.201 0.000 2.528 137 M HA 0.597 5.079 4.480 0.002 0.000 0.321 137 M C -1.701 174.678 176.300 0.131 0.000 1.153 137 M CA -0.381 54.910 55.300 -0.014 0.000 0.951 137 M CB 1.861 34.383 32.600 -0.130 0.000 1.705 137 M HN 0.453 nan 8.290 nan 0.000 0.451 138 Y N 0.064 120.470 120.300 0.176 0.000 2.592 138 Y HA 0.571 5.122 4.550 0.002 0.000 0.334 138 Y C -1.752 174.299 175.900 0.251 0.000 1.136 138 Y CA -1.632 56.584 58.100 0.194 0.000 1.042 138 Y CB 0.764 39.336 38.460 0.187 0.000 1.325 138 Y HN 0.661 nan 8.280 nan 0.000 0.457 139 N N 2.180 121.093 118.700 0.356 0.000 2.392 139 N HA 0.738 5.480 4.740 0.002 0.000 0.283 139 N C -1.607 174.155 175.510 0.421 0.000 1.003 139 N CA -0.600 52.618 53.050 0.280 0.000 0.892 139 N CB 1.758 40.344 38.487 0.165 0.000 1.193 139 N HN 0.672 nan 8.380 nan 0.000 0.487 140 F N -0.660 119.376 119.950 0.143 0.000 2.769 140 F HA 0.535 5.062 4.527 0.001 0.000 0.313 140 F C -3.276 172.551 175.800 0.045 0.000 1.146 140 F CA -2.381 55.692 58.000 0.123 0.000 0.934 140 F CB 0.909 39.964 39.000 0.093 0.000 1.283 140 F HN 0.186 nan 8.300 nan 0.000 0.443 141 P HA 0.181 nan 4.420 nan 0.000 0.268 141 P C -0.087 176.841 177.300 -0.620 0.000 1.282 141 P CA 0.158 62.931 63.100 -0.545 0.000 0.880 141 P CB 0.464 32.042 31.700 -0.203 0.000 0.971 142 T N 2.275 116.323 114.554 -0.844 0.000 2.828 142 T HA 0.469 4.821 4.350 0.002 0.000 0.290 142 T C 0.224 174.755 174.700 -0.281 0.000 1.019 142 T CA -0.642 61.066 62.100 -0.654 0.000 1.031 142 T CB 0.881 69.418 68.868 -0.552 0.000 1.001 142 T HN 0.146 nan 8.240 nan 0.000 0.531 143 R N 0.047 120.466 120.500 -0.135 0.000 2.707 143 R HA 0.660 5.002 4.340 0.002 0.000 0.272 143 R C -0.450 175.887 176.300 0.063 0.000 1.011 143 R CA -0.779 55.312 56.100 -0.015 0.000 0.893 143 R CB 1.988 32.330 30.300 0.071 0.000 1.233 143 R HN 0.969 nan 8.270 nan 0.000 0.464 144 A N -0.039 122.839 122.820 0.096 0.000 2.445 144 A HA 0.464 4.786 4.320 0.002 0.000 0.242 144 A C 1.091 178.806 177.584 0.219 0.000 1.075 144 A CA 1.030 53.132 52.037 0.109 0.000 0.777 144 A CB -0.154 18.882 19.000 0.059 0.000 1.013 144 A HN 1.023 nan 8.150 nan 0.000 0.493 145 G N 0.319 109.227 108.800 0.179 0.000 2.159 145 G HA2 -0.225 3.736 3.960 0.002 0.000 0.227 145 G HA3 -0.225 3.736 3.960 0.002 0.000 0.227 145 G C 0.479 175.548 174.900 0.282 0.000 0.986 145 G CA 0.629 45.852 45.100 0.204 0.000 0.651 145 G HN 0.776 nan 8.290 nan 0.000 0.523 146 Q N -0.749 119.177 119.800 0.211 0.000 2.319 146 Q HA 0.252 4.593 4.340 0.002 0.000 0.202 146 Q C 1.108 177.254 176.000 0.244 0.000 0.896 146 Q CA 0.181 56.037 55.803 0.089 0.000 0.942 146 Q CB 0.601 29.255 28.738 -0.140 0.000 1.083 146 Q HN 0.589 nan 8.270 nan 0.000 0.510 147 C N 0.995 120.524 119.300 0.381 0.000 2.634 147 C HA 0.305 4.767 4.460 0.002 0.000 0.418 147 C C 1.698 176.933 174.990 0.409 0.000 1.373 147 C CA 0.905 60.206 59.018 0.471 0.000 1.756 147 C CB -0.326 27.774 27.740 0.601 0.000 2.589 147 C HN 0.871 nan 8.230 nan 0.000 0.602 148 G N 2.540 111.520 108.800 0.300 0.000 2.232 148 G HA2 -0.108 3.854 3.960 0.002 0.000 0.226 148 G HA3 -0.108 3.854 3.960 0.002 0.000 0.226 148 G C 0.495 175.481 174.900 0.144 0.000 0.996 148 G CA 0.086 45.307 45.100 0.202 0.000 0.626 148 G HN 1.295 nan 8.290 nan 0.000 0.509 149 G N -0.134 108.753 108.800 0.145 0.000 2.391 149 G HA2 0.474 4.435 3.960 0.002 0.000 0.234 149 G HA3 0.474 4.435 3.960 0.002 0.000 0.234 149 G C 0.242 175.164 174.900 0.037 0.000 1.284 149 G CA 0.607 45.725 45.100 0.030 0.000 0.873 149 G HN 1.133 nan 8.290 nan 0.000 0.549 150 V N 3.449 123.343 119.914 -0.034 0.000 2.383 150 V HA 0.236 4.357 4.120 0.002 0.000 0.275 150 V C 0.276 176.340 176.094 -0.052 0.000 1.036 150 V CA -0.702 61.584 62.300 -0.024 0.000 0.889 150 V CB 1.094 32.890 31.823 -0.046 0.000 0.985 150 V HN 0.628 nan 8.190 nan 0.000 0.459 151 L N 7.145 128.350 121.223 -0.029 0.000 2.265 151 L HA 0.652 4.993 4.340 0.002 0.000 0.288 151 L C -0.246 176.605 176.870 -0.031 0.000 1.058 151 L CA 0.683 55.464 54.840 -0.099 0.000 0.809 151 L CB 0.684 42.669 42.059 -0.124 0.000 1.179 151 L HN 0.664 nan 8.230 nan 0.000 0.429 152 M N 3.454 123.039 119.600 -0.025 0.000 2.593 152 M HA 0.575 5.057 4.480 0.002 0.000 0.290 152 M C -0.512 175.810 176.300 0.037 0.000 1.244 152 M CA -0.558 54.777 55.300 0.057 0.000 0.857 152 M CB 2.592 35.287 32.600 0.159 0.000 1.738 152 M HN 0.677 nan 8.290 nan 0.000 0.461 153 S N -0.720 114.994 115.700 0.023 0.000 2.704 153 S HA 0.590 5.062 4.470 0.002 0.000 0.296 153 S C -0.641 173.879 174.600 -0.133 0.000 1.138 153 S CA -0.795 57.389 58.200 -0.027 0.000 0.875 153 S CB 1.561 64.736 63.200 -0.041 0.000 1.151 153 S HN 0.619 nan 8.310 nan 0.000 0.500 154 T N 1.720 116.187 114.554 -0.146 0.000 2.792 154 T HA 0.441 4.792 4.350 0.002 0.000 0.286 154 T C 1.429 175.808 174.700 -0.535 0.000 0.970 154 T CA 1.016 62.953 62.100 -0.271 0.000 1.187 154 T CB -0.525 68.268 68.868 -0.125 0.000 0.915 154 T HN 1.825 nan 8.240 nan 0.000 0.529 155 G N 3.272 111.294 108.800 -1.298 0.000 2.155 155 G HA2 -0.262 3.700 3.960 0.002 0.000 0.257 155 G HA3 -0.262 3.700 3.960 0.002 0.000 0.257 155 G C -0.050 174.432 174.900 -0.697 0.000 0.983 155 G CA 0.224 44.625 45.100 -1.165 0.000 0.676 155 G HN 0.690 nan 8.290 nan 0.000 0.528 156 K N -0.701 119.304 120.400 -0.658 0.000 2.464 156 K HA 0.620 4.942 4.320 0.002 0.000 0.253 156 K C -0.840 175.800 176.600 0.067 0.000 0.933 156 K CA -0.973 55.247 56.287 -0.111 0.000 0.801 156 K CB 3.186 35.653 32.500 -0.055 0.000 1.271 156 K HN 0.020 nan 8.250 nan 0.000 0.430 157 V N 4.746 124.756 119.914 0.160 0.000 2.328 157 V HA 0.174 4.296 4.120 0.002 0.000 0.278 157 V C 0.919 177.075 176.094 0.102 0.000 1.021 157 V CA -0.412 61.974 62.300 0.143 0.000 0.838 157 V CB 0.831 32.733 31.823 0.132 0.000 0.999 157 V HN 0.721 nan 8.190 nan 0.000 0.447 158 L N 3.915 125.186 121.223 0.079 0.000 2.168 158 L HA 0.509 4.850 4.340 0.002 0.000 0.203 158 L C 1.173 178.109 176.870 0.110 0.000 1.078 158 L CA 1.032 55.920 54.840 0.080 0.000 0.780 158 L CB -0.180 41.913 42.059 0.057 0.000 0.939 158 L HN 0.773 nan 8.230 nan 0.000 0.451 159 G N -0.633 108.234 108.800 0.112 0.000 2.430 159 G HA2 0.451 4.412 3.960 0.002 0.000 0.300 159 G HA3 0.451 4.412 3.960 0.002 0.000 0.300 159 G C -1.900 173.086 174.900 0.143 0.000 1.330 159 G CA -0.567 44.624 45.100 0.153 0.000 0.813 159 G HN -0.196 nan 8.290 nan 0.000 0.487 160 I N 0.828 121.502 120.570 0.174 0.000 2.436 160 I HA 0.292 4.463 4.170 0.002 0.000 0.289 160 I C -0.136 176.118 176.117 0.228 0.000 1.010 160 I CA -0.916 60.486 61.300 0.168 0.000 1.098 160 I CB 1.251 39.332 38.000 0.134 0.000 1.266 160 I HN 0.682 nan 8.210 nan 0.000 0.434 161 H N 5.616 124.776 119.070 0.151 0.000 3.107 161 H HA 0.177 4.735 4.556 0.004 0.000 0.301 161 H C 0.786 176.211 175.328 0.162 0.000 0.981 161 H CA 0.497 56.656 56.048 0.185 0.000 1.443 161 H CB 0.811 30.668 29.762 0.158 0.000 1.479 161 H HN 0.391 nan 8.280 nan 0.000 0.564 162 V N 1.990 121.827 119.914 -0.128 0.000 3.477 162 V HA 0.592 4.713 4.120 0.002 0.000 0.297 162 V C 0.811 176.906 176.094 0.002 0.000 1.433 162 V CA 0.541 62.891 62.300 0.082 0.000 1.052 162 V CB 0.057 31.994 31.823 0.189 0.000 0.895 162 V HN 0.879 nan 8.190 nan 0.000 0.438 163 G N -1.581 106.814 108.800 -0.675 0.000 2.328 163 G HA2 0.656 4.617 3.960 0.002 0.000 0.295 163 G HA3 0.656 4.617 3.960 0.002 0.000 0.295 163 G C -0.697 173.267 174.900 -1.560 0.000 1.413 163 G CA 0.153 44.765 45.100 -0.814 0.000 0.817 163 G HN 1.208 nan 8.290 nan 0.000 0.546 164 G N -0.987 107.283 108.800 -0.883 0.000 2.519 164 G HA2 0.758 4.719 3.960 0.002 0.000 0.292 164 G HA3 0.758 4.719 3.960 0.002 0.000 0.292 164 G C -1.413 173.338 174.900 -0.247 0.000 1.507 164 G CA 0.072 44.778 45.100 -0.657 0.000 0.806 164 G HN 1.929 nan 8.290 nan 0.000 0.523 165 N N -0.888 117.711 118.700 -0.168 0.000 2.555 165 N HA 0.644 5.385 4.740 0.002 0.000 0.265 165 N C 0.703 176.133 175.510 -0.133 0.000 1.135 165 N CA 0.577 53.560 53.050 -0.112 0.000 0.925 165 N CB 1.779 40.249 38.487 -0.028 0.000 1.662 165 N HN 2.085 nan 8.380 nan 0.000 0.489 166 G N 1.060 109.766 108.800 -0.156 0.000 2.596 166 G HA2 -0.363 3.598 3.960 0.002 0.000 0.304 166 G HA3 -0.363 3.598 3.960 0.002 0.000 0.304 166 G C 0.025 174.701 174.900 -0.374 0.000 1.189 166 G CA 0.514 45.516 45.100 -0.163 0.000 0.986 166 G HN 0.860 nan 8.290 nan 0.000 0.548 167 H N 2.516 121.495 119.070 -0.151 0.000 2.487 167 H HA 0.212 4.769 4.556 0.001 0.000 0.290 167 H C 0.762 175.971 175.328 -0.199 0.000 1.081 167 H CA 0.800 56.731 56.048 -0.195 0.000 1.116 167 H CB 0.202 29.903 29.762 -0.102 0.000 1.560 167 H HN 0.679 nan 8.280 nan 0.000 0.548 168 Q N 0.421 120.132 119.800 -0.149 0.000 2.330 168 Q HA 0.575 4.917 4.340 0.002 0.000 0.269 168 Q C -0.474 175.400 176.000 -0.210 0.000 1.022 168 Q CA -1.193 54.542 55.803 -0.113 0.000 0.796 168 Q CB 2.740 31.457 28.738 -0.035 0.000 1.271 168 Q HN 0.136 nan 8.270 nan 0.000 0.450 169 G N 2.718 111.365 108.800 -0.254 0.000 2.453 169 G HA2 0.758 4.720 3.960 0.002 0.000 0.323 169 G HA3 0.758 4.720 3.960 0.002 0.000 0.323 169 G C -1.187 173.281 174.900 -0.719 0.000 1.198 169 G CA -0.859 44.007 45.100 -0.390 0.000 0.959 169 G HN 0.602 nan 8.290 nan 0.000 0.482 170 F N -0.763 118.863 119.950 -0.540 0.000 2.581 170 F HA 0.791 5.320 4.527 0.004 0.000 0.311 170 F C -0.258 175.469 175.800 -0.122 0.000 1.113 170 F CA -1.265 56.488 58.000 -0.411 0.000 0.935 170 F CB 1.785 40.621 39.000 -0.273 0.000 1.232 170 F HN 0.373 nan 8.300 nan 0.000 0.445 171 S N 1.009 116.910 115.700 0.336 0.000 2.568 171 S HA 0.838 5.309 4.470 0.002 0.000 0.302 171 S C -0.484 174.279 174.600 0.270 0.000 1.082 171 S CA -0.696 57.707 58.200 0.339 0.000 1.009 171 S CB 1.824 65.287 63.200 0.439 0.000 1.069 171 S HN 0.987 nan 8.310 nan 0.000 0.500 172 A N 1.807 124.759 122.820 0.220 0.000 2.362 172 A HA 0.676 4.997 4.320 0.002 0.000 0.276 172 A C 0.437 178.152 177.584 0.218 0.000 1.153 172 A CA -0.479 51.674 52.037 0.193 0.000 0.813 172 A CB -0.136 18.955 19.000 0.152 0.000 1.081 172 A HN 1.032 nan 8.150 nan 0.000 0.507 173 A N 2.001 124.953 122.820 0.220 0.000 2.511 173 A HA 0.417 4.739 4.320 0.002 0.000 0.242 173 A C -0.067 177.669 177.584 0.253 0.000 1.069 173 A CA -0.101 52.059 52.037 0.205 0.000 0.763 173 A CB -0.132 18.969 19.000 0.169 0.000 1.001 173 A HN 1.261 nan 8.150 nan 0.000 0.498 174 L N 4.279 125.629 121.223 0.212 0.000 2.287 174 L HA 0.426 4.768 4.340 0.002 0.000 0.280 174 L C -0.535 176.409 176.870 0.123 0.000 1.055 174 L CA 0.141 55.145 54.840 0.274 0.000 0.863 174 L CB 0.074 42.273 42.059 0.233 0.000 1.245 174 L HN 0.598 nan 8.230 nan 0.000 0.432 175 L N 4.225 125.344 121.223 -0.173 0.000 2.334 175 L HA 0.366 4.707 4.340 0.002 0.000 0.277 175 L C 1.526 178.219 176.870 -0.295 0.000 1.075 175 L CA -0.555 54.043 54.840 -0.403 0.000 0.804 175 L CB 1.147 42.775 42.059 -0.718 0.000 1.174 175 L HN 0.595 nan 8.230 nan 0.000 0.438 176 K N 1.769 122.121 120.400 -0.080 0.000 2.074 176 K HA -0.237 4.084 4.320 0.002 0.000 0.209 176 K C 2.024 178.632 176.600 0.015 0.000 1.048 176 K CA 1.974 58.281 56.287 0.034 0.000 0.926 176 K CB -0.113 32.395 32.500 0.014 0.000 0.713 176 K HN 0.829 nan 8.250 nan 0.000 0.444 177 H N -1.351 117.625 119.070 -0.157 0.000 2.518 177 H HA -0.140 4.418 4.556 0.002 0.000 0.289 177 H C 1.086 176.363 175.328 -0.085 0.000 1.051 177 H CA 0.968 56.945 56.048 -0.118 0.000 1.280 177 H CB -0.351 29.343 29.762 -0.112 0.000 1.380 177 H HN 0.260 nan 8.280 nan 0.000 0.566 178 Y N 0.501 120.435 120.300 -0.611 0.000 2.497 178 Y HA -0.029 4.522 4.550 0.002 0.000 0.292 178 Y C 1.102 176.423 175.900 -0.966 0.000 1.137 178 Y CA 0.316 57.920 58.100 -0.826 0.000 1.285 178 Y CB -0.551 37.305 38.460 -1.006 0.000 0.991 178 Y HN 0.157 nan 8.280 nan 0.000 0.556 179 F N -1.020 118.902 119.950 -0.048 0.000 2.668 179 F HA 0.230 4.758 4.527 0.003 0.000 0.301 179 F C 0.756 176.452 175.800 -0.174 0.000 1.106 179 F CA -1.038 56.905 58.000 -0.095 0.000 1.289 179 F CB -0.438 38.530 39.000 -0.053 0.000 1.006 179 F HN -0.205 nan 8.300 nan 0.000 0.535 180 N N 0.000 118.678 118.700 -0.037 0.000 1.763 180 N HA 0.000 4.741 4.740 0.002 0.000 0.220 180 N CA 0.000 53.025 53.050 -0.042 0.000 0.885 180 N CB 0.000 38.481 38.487 -0.009 0.000 1.341 180 N HN 0.000 nan 8.380 nan 0.000 0.667