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 3hfa_1_O DATA FIRST_RESID 9 DATA SEQUENCE MEQAMRERSE LARKGIARAK SVVALAYAGG VLFVAENPSR SLQKISELYD DATA SEQUENCE RVGFAAAGKF NEFDNLRRGG IQFADTRGYA YDRRDVTGRQ LANVYAQTLG DATA SEQUENCE TIFTEQAKPY EVELCVAEVA HYGETKRPEL YRITYDGSIA DEPHFVVMGG DATA SEQUENCE TTEPIANALK ESYAENASLT DALRIAVAAL RAXXXXXXXX XXXXLGVASL DATA SEQUENCE EVAVLDANRP RRAFRRITGS ALQALL 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 9 M HA 0.000 nan 4.480 nan 0.000 0.227 9 M C 0.000 176.310 176.300 0.016 0.000 1.140 9 M CA 0.000 55.304 55.300 0.007 0.000 0.988 9 M CB 0.000 32.603 32.600 0.004 0.000 1.302 10 E N 2.244 122.456 120.200 0.021 0.000 2.086 10 E HA -0.244 4.106 4.350 -0.000 0.000 0.200 10 E C 1.923 178.543 176.600 0.033 0.000 1.012 10 E CA 2.814 59.232 56.400 0.030 0.000 0.812 10 E CB -0.053 29.663 29.700 0.026 0.000 0.743 10 E HN 0.759 nan 8.360 nan 0.000 0.453 11 Q N -1.041 118.773 119.800 0.023 0.000 2.172 11 Q HA -0.069 4.271 4.340 -0.000 0.000 0.200 11 Q C 1.992 178.001 176.000 0.015 0.000 0.964 11 Q CA 0.948 56.764 55.803 0.021 0.000 0.855 11 Q CB -0.141 28.605 28.738 0.013 0.000 0.918 11 Q HN 0.365 nan 8.270 nan 0.000 0.444 12 A N 1.209 124.031 122.820 0.004 0.000 1.841 12 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 12 A C 2.022 179.591 177.584 -0.025 0.000 1.199 12 A CA 1.857 53.883 52.037 -0.017 0.000 0.621 12 A CB -0.605 18.379 19.000 -0.026 0.000 0.835 12 A HN 0.405 nan 8.150 nan 0.000 0.445 13 M N -0.774 118.826 119.600 0.001 0.000 2.279 13 M HA -0.104 4.376 4.480 -0.000 0.000 0.264 13 M C 2.153 178.531 176.300 0.131 0.000 1.062 13 M CA 1.541 56.868 55.300 0.045 0.000 1.099 13 M CB -1.341 31.340 32.600 0.134 0.000 1.394 13 M HN 0.562 nan 8.290 nan 0.000 0.426 14 R N 1.084 121.639 120.500 0.093 0.000 2.081 14 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 14 R C 1.793 178.141 176.300 0.079 0.000 1.131 14 R CA 1.629 57.787 56.100 0.097 0.000 0.960 14 R CB -0.040 30.297 30.300 0.062 0.000 0.856 14 R HN 0.480 nan 8.270 nan 0.000 0.436 15 E N -0.243 119.979 120.200 0.037 0.000 2.107 15 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 15 E C 2.238 178.838 176.600 0.002 0.000 0.982 15 E CA 0.872 57.280 56.400 0.013 0.000 0.809 15 E CB 0.044 29.740 29.700 -0.007 0.000 0.756 15 E HN 0.347 nan 8.360 nan 0.000 0.459 16 R N 0.349 120.832 120.500 -0.028 0.000 2.081 16 R HA -0.077 4.263 4.340 -0.000 0.000 0.235 16 R C 2.562 178.919 176.300 0.096 0.000 1.131 16 R CA 1.234 57.277 56.100 -0.095 0.000 0.960 16 R CB -0.358 29.683 30.300 -0.431 0.000 0.856 16 R HN 0.004 nan 8.270 nan 0.000 0.436 17 S N 0.556 116.431 115.700 0.292 0.000 2.402 17 S HA -0.156 4.314 4.470 -0.000 0.000 0.229 17 S C 1.828 176.443 174.600 0.024 0.000 1.021 17 S CA 1.269 59.675 58.200 0.343 0.000 0.974 17 S CB 0.008 63.471 63.200 0.439 0.000 0.800 17 S HN 0.212 nan 8.310 nan 0.000 0.484 18 E N 1.343 121.566 120.200 0.038 0.000 2.047 18 E HA -0.044 4.306 4.350 -0.000 0.000 0.191 18 E C 1.988 178.556 176.600 -0.053 0.000 0.987 18 E CA 1.183 57.582 56.400 -0.003 0.000 0.799 18 E CB -0.629 29.080 29.700 0.016 0.000 0.752 18 E HN 0.546 nan 8.360 nan 0.000 0.449 19 L N -0.243 120.950 121.223 -0.050 0.000 2.013 19 L HA -0.222 4.117 4.340 -0.000 0.000 0.212 19 L C 2.219 179.026 176.870 -0.104 0.000 1.073 19 L CA 1.998 56.804 54.840 -0.058 0.000 0.753 19 L CB -0.423 41.611 42.059 -0.041 0.000 0.890 19 L HN 0.251 nan 8.230 nan 0.000 0.432 20 A N -0.409 122.289 122.820 -0.204 0.000 1.873 20 A HA -0.228 4.092 4.320 -0.000 0.000 0.215 20 A C 2.421 179.788 177.584 -0.361 0.000 1.186 20 A CA 1.600 53.435 52.037 -0.336 0.000 0.616 20 A CB -0.640 17.965 19.000 -0.658 0.000 0.823 20 A HN 0.481 nan 8.150 nan 0.000 0.442 21 R N -0.102 120.144 120.500 -0.423 0.000 2.083 21 R HA -0.163 4.177 4.340 -0.000 0.000 0.237 21 R C 2.160 178.431 176.300 -0.049 0.000 1.137 21 R CA 1.961 57.971 56.100 -0.149 0.000 0.951 21 R CB -0.225 30.054 30.300 -0.035 0.000 0.851 21 R HN 0.531 nan 8.270 nan 0.000 0.434 22 K N -1.075 119.294 120.400 -0.053 0.000 2.026 22 K HA -0.081 4.239 4.320 -0.000 0.000 0.208 22 K C 2.070 178.664 176.600 -0.009 0.000 1.048 22 K CA 1.329 57.605 56.287 -0.018 0.000 0.929 22 K CB -0.303 32.187 32.500 -0.017 0.000 0.713 22 K HN 0.328 nan 8.250 nan 0.000 0.439 23 G N 1.609 110.397 108.800 -0.021 0.000 2.446 23 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 23 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 23 G C 1.515 176.431 174.900 0.026 0.000 1.168 23 G CA 0.847 45.947 45.100 0.000 0.000 0.771 23 G HN 0.147 nan 8.290 nan 0.000 0.551 24 I N 1.371 121.958 120.570 0.029 0.000 2.252 24 I HA -0.136 4.034 4.170 -0.000 0.000 0.245 24 I C 3.248 179.397 176.117 0.053 0.000 1.102 24 I CA 0.944 62.281 61.300 0.062 0.000 1.385 24 I CB -0.253 37.801 38.000 0.090 0.000 1.064 24 I HN 0.233 nan 8.210 nan 0.000 0.414 25 A N 0.419 123.264 122.820 0.041 0.000 2.070 25 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 25 A C 2.383 179.986 177.584 0.033 0.000 1.159 25 A CA 1.370 53.429 52.037 0.037 0.000 0.656 25 A CB -0.616 18.403 19.000 0.031 0.000 0.800 25 A HN 0.371 nan 8.150 nan 0.000 0.453 26 R N -1.015 119.504 120.500 0.032 0.000 2.300 26 R HA 0.322 4.662 4.340 -0.000 0.000 0.199 26 R C 0.762 177.085 176.300 0.039 0.000 0.920 26 R CA 0.552 56.670 56.100 0.030 0.000 1.046 26 R CB -0.104 30.210 30.300 0.023 0.000 0.984 26 R HN 0.484 nan 8.270 nan 0.000 0.493 27 A N 0.842 123.693 122.820 0.052 0.000 2.242 27 A HA 0.359 4.679 4.320 -0.000 0.000 0.304 27 A C -0.545 177.074 177.584 0.059 0.000 1.100 27 A CA -0.515 51.564 52.037 0.069 0.000 0.860 27 A CB 0.609 19.669 19.000 0.101 0.000 1.168 27 A HN 0.189 nan 8.150 nan 0.000 0.503 28 K N 0.366 120.806 120.400 0.067 0.000 2.168 28 K HA 0.405 4.724 4.320 -0.000 0.000 0.258 28 K C -0.182 176.442 176.600 0.041 0.000 1.010 28 K CA -0.087 56.231 56.287 0.051 0.000 0.929 28 K CB 0.766 33.299 32.500 0.055 0.000 0.998 28 K HN 0.596 nan 8.250 nan 0.000 0.479 29 S N 0.600 116.318 115.700 0.030 0.000 2.646 29 S HA 0.478 4.947 4.470 -0.000 0.000 0.276 29 S C -0.613 173.997 174.600 0.017 0.000 1.222 29 S CA -0.885 57.328 58.200 0.021 0.000 1.014 29 S CB 1.321 64.532 63.200 0.019 0.000 0.991 29 S HN 0.295 nan 8.310 nan 0.000 0.533 30 V N 1.894 121.816 119.914 0.013 0.000 2.888 30 V HA 0.681 4.801 4.120 -0.000 0.000 0.309 30 V C -0.646 175.472 176.094 0.041 0.000 1.114 30 V CA -0.875 61.438 62.300 0.022 0.000 0.940 30 V CB 1.763 33.579 31.823 -0.011 0.000 1.021 30 V HN 0.775 nan 8.190 nan 0.000 0.426 31 V N 0.412 120.365 119.914 0.064 0.000 2.876 31 V HA 1.070 5.190 4.120 -0.000 0.000 0.312 31 V C -0.267 175.883 176.094 0.094 0.000 1.085 31 V CA -0.774 61.566 62.300 0.066 0.000 0.945 31 V CB 1.841 33.676 31.823 0.020 0.000 1.017 31 V HN 1.463 nan 8.190 nan 0.000 0.428 32 A N 4.082 126.945 122.820 0.071 0.000 2.356 32 A HA 0.947 5.266 4.320 -0.000 0.000 0.310 32 A C -1.331 176.245 177.584 -0.014 0.000 1.075 32 A CA -0.542 51.468 52.037 -0.045 0.000 0.746 32 A CB 1.347 20.311 19.000 -0.059 0.000 1.221 32 A HN 0.963 nan 8.150 nan 0.000 0.443 33 L N 1.236 122.438 121.223 -0.035 0.000 2.370 33 L HA 0.785 5.125 4.340 -0.000 0.000 0.266 33 L C 0.412 177.367 176.870 0.142 0.000 1.002 33 L CA -0.248 54.656 54.840 0.108 0.000 0.818 33 L CB 2.038 44.205 42.059 0.179 0.000 1.325 33 L HN 0.837 nan 8.230 nan 0.000 0.418 34 A N 1.941 124.905 122.820 0.239 0.000 2.301 34 A HA 0.690 5.010 4.320 -0.000 0.000 0.298 34 A C -1.137 176.644 177.584 0.329 0.000 1.185 34 A CA -0.227 51.939 52.037 0.215 0.000 0.830 34 A CB 0.112 19.214 19.000 0.170 0.000 1.112 34 A HN 0.696 nan 8.150 nan 0.000 0.508 35 Y N -0.687 119.656 120.300 0.072 0.000 2.665 35 Y HA 0.668 5.217 4.550 -0.000 0.000 0.336 35 Y C 0.964 176.874 175.900 0.017 0.000 1.085 35 Y CA -0.499 57.621 58.100 0.034 0.000 1.096 35 Y CB 1.128 39.591 38.460 0.006 0.000 1.301 35 Y HN 0.610 nan 8.280 nan 0.000 0.493 36 A N 1.147 123.954 122.820 -0.022 0.000 1.940 36 A HA -0.026 4.293 4.320 -0.000 0.000 0.219 36 A C 2.002 179.378 177.584 -0.347 0.000 1.176 36 A CA 2.190 54.156 52.037 -0.118 0.000 0.631 36 A CB -1.730 17.277 19.000 0.011 0.000 0.814 36 A HN 1.206 nan 8.150 nan 0.000 0.446 37 G N -1.745 106.639 108.800 -0.693 0.000 2.422 37 G HA2 0.315 4.275 3.960 -0.000 0.000 0.218 37 G HA3 0.315 4.275 3.960 -0.000 0.000 0.218 37 G C 0.914 175.312 174.900 -0.836 0.000 1.146 37 G CA 1.249 45.926 45.100 -0.705 0.000 0.769 37 G HN 1.433 nan 8.290 nan 0.000 0.547 38 G N -1.842 106.127 108.800 -1.384 0.000 2.591 38 G HA2 0.310 4.270 3.960 -0.000 0.000 0.104 38 G HA3 0.310 4.270 3.960 -0.000 0.000 0.104 38 G C -1.620 173.051 174.900 -0.383 0.000 1.097 38 G CA 0.126 44.882 45.100 -0.573 0.000 1.076 38 G HN 0.540 nan 8.290 nan 0.000 0.485 39 V N 1.019 120.892 119.914 -0.068 0.000 2.495 39 V HA 0.716 4.836 4.120 -0.000 0.000 0.298 39 V C -0.793 175.302 176.094 0.003 0.000 1.031 39 V CA -0.595 61.688 62.300 -0.028 0.000 0.871 39 V CB 1.492 33.209 31.823 -0.177 0.000 0.988 39 V HN 0.832 nan 8.190 nan 0.000 0.432 40 L N 5.554 126.754 121.223 -0.039 0.000 2.313 40 L HA 0.694 5.034 4.340 -0.000 0.000 0.283 40 L C -1.222 175.491 176.870 -0.262 0.000 1.013 40 L CA 0.145 54.925 54.840 -0.100 0.000 0.816 40 L CB 1.142 43.145 42.059 -0.093 0.000 1.236 40 L HN 0.430 nan 8.230 nan 0.000 0.419 41 F N 4.832 124.821 119.950 0.065 0.000 2.427 41 F HA 0.676 5.203 4.527 -0.000 0.000 0.346 41 F C -0.168 175.648 175.800 0.026 0.000 1.120 41 F CA -0.634 57.400 58.000 0.058 0.000 1.033 41 F CB 1.924 40.982 39.000 0.097 0.000 1.126 41 F HN 0.147 nan 8.300 nan 0.000 0.462 42 V N 2.850 122.876 119.914 0.188 0.000 2.569 42 V HA 0.836 4.956 4.120 -0.000 0.000 0.301 42 V C -0.588 175.560 176.094 0.090 0.000 1.044 42 V CA -0.896 61.467 62.300 0.105 0.000 0.874 42 V CB 1.474 33.323 31.823 0.043 0.000 1.002 42 V HN 0.894 nan 8.190 nan 0.000 0.424 43 A N 3.104 125.970 122.820 0.076 0.000 2.386 43 A HA 0.743 5.062 4.320 -0.000 0.000 0.311 43 A C -0.337 177.273 177.584 0.044 0.000 1.068 43 A CA -0.682 51.387 52.037 0.053 0.000 0.743 43 A CB 1.089 20.118 19.000 0.047 0.000 1.258 43 A HN 0.806 nan 8.150 nan 0.000 0.429 44 E N 1.561 121.782 120.200 0.035 0.000 2.383 44 E HA 0.101 4.451 4.350 -0.000 0.000 0.257 44 E C -0.805 175.821 176.600 0.043 0.000 1.079 44 E CA 0.252 56.672 56.400 0.033 0.000 0.934 44 E CB 0.265 29.983 29.700 0.029 0.000 0.978 44 E HN 0.442 nan 8.360 nan 0.000 0.462 45 N N 4.826 123.552 118.700 0.042 0.000 2.599 45 N HA 0.176 4.915 4.740 -0.000 0.000 0.283 45 N C -2.499 173.030 175.510 0.032 0.000 1.160 45 N CA -1.807 51.271 53.050 0.048 0.000 0.869 45 N CB 1.482 40.008 38.487 0.066 0.000 1.448 45 N HN 0.057 nan 8.380 nan 0.000 0.535 46 P HA -0.008 nan 4.420 nan 0.000 0.220 46 P C 0.373 177.675 177.300 0.004 0.000 1.152 46 P CA 0.524 63.630 63.100 0.011 0.000 0.812 46 P CB 0.231 31.934 31.700 0.005 0.000 0.792 47 S N 0.442 116.141 115.700 -0.002 0.000 2.563 47 S HA -0.018 4.452 4.470 -0.000 0.000 0.284 47 S C 1.620 176.219 174.600 -0.002 0.000 1.331 47 S CA -0.373 57.816 58.200 -0.018 0.000 1.047 47 S CB 0.345 63.515 63.200 -0.051 0.000 0.859 47 S HN 0.119 nan 8.310 nan 0.000 0.514 48 R N 2.050 122.545 120.500 -0.008 0.000 2.127 48 R HA 0.043 4.383 4.340 -0.000 0.000 0.217 48 R C 1.479 177.786 176.300 0.013 0.000 1.074 48 R CA 1.345 57.448 56.100 0.005 0.000 0.991 48 R CB -0.476 29.824 30.300 0.001 0.000 0.895 48 R HN 0.667 nan 8.270 nan 0.000 0.450 49 S N 0.013 115.712 115.700 -0.002 0.000 2.628 49 S HA 0.295 4.764 4.470 -0.000 0.000 0.246 49 S C 0.585 175.191 174.600 0.009 0.000 1.062 49 S CA -0.704 57.501 58.200 0.009 0.000 1.028 49 S CB 0.207 63.406 63.200 -0.002 0.000 0.985 49 S HN 0.072 nan 8.310 nan 0.000 0.551 50 L N 2.616 123.810 121.223 -0.048 0.000 2.265 50 L HA 0.489 4.829 4.340 -0.000 0.000 0.288 50 L C -0.282 176.646 176.870 0.096 0.000 1.058 50 L CA -0.250 54.530 54.840 -0.101 0.000 0.809 50 L CB 0.982 42.758 42.059 -0.472 0.000 1.179 50 L HN 0.214 nan 8.230 nan 0.000 0.429 51 Q N 2.709 122.692 119.800 0.305 0.000 2.309 51 Q HA 0.325 4.665 4.340 -0.000 0.000 0.264 51 Q C -0.127 176.147 176.000 0.456 0.000 1.008 51 Q CA -0.720 55.269 55.803 0.310 0.000 0.853 51 Q CB 2.264 31.142 28.738 0.234 0.000 1.314 51 Q HN 0.514 nan 8.270 nan 0.000 0.448 52 K N 0.866 121.439 120.400 0.287 0.000 2.402 52 K HA 0.354 4.674 4.320 -0.000 0.000 0.204 52 K C -0.017 176.587 176.600 0.006 0.000 1.056 52 K CA 0.075 56.433 56.287 0.118 0.000 1.069 52 K CB 0.709 33.176 32.500 -0.055 0.000 0.888 52 K HN 0.359 nan 8.250 nan 0.000 0.546 53 I N 0.858 121.481 120.570 0.089 0.000 2.569 53 I HA 0.327 4.496 4.170 -0.000 0.000 0.296 53 I C -0.734 175.450 176.117 0.112 0.000 1.028 53 I CA -0.958 60.358 61.300 0.026 0.000 1.082 53 I CB 2.161 40.179 38.000 0.030 0.000 1.264 53 I HN 0.012 nan 8.210 nan 0.000 0.429 54 S N 3.646 119.329 115.700 -0.029 0.000 2.552 54 S HA 0.253 4.723 4.470 -0.000 0.000 0.272 54 S C -1.252 172.849 174.600 -0.832 0.000 1.150 54 S CA -0.739 57.245 58.200 -0.360 0.000 0.849 54 S CB 1.738 64.829 63.200 -0.182 0.000 1.113 54 S HN 0.693 nan 8.310 nan 0.000 0.458 55 E N 2.236 121.631 120.200 -1.341 0.000 2.373 55 E HA 0.318 4.668 4.350 -0.000 0.000 0.267 55 E C 0.158 176.581 176.600 -0.294 0.000 1.032 55 E CA -0.203 55.676 56.400 -0.868 0.000 0.889 55 E CB 0.553 29.847 29.700 -0.677 0.000 0.984 55 E HN 0.655 nan 8.360 nan 0.000 0.425 56 L N 3.350 124.540 121.223 -0.054 0.000 2.519 56 L HA 0.262 4.602 4.340 -0.000 0.000 0.194 56 L C 0.085 177.088 176.870 0.221 0.000 1.072 56 L CA -0.020 54.868 54.840 0.080 0.000 0.845 56 L CB 0.368 42.531 42.059 0.173 0.000 1.138 56 L HN 0.584 nan 8.230 nan 0.000 0.487 57 Y N -0.737 119.593 120.300 0.050 0.000 2.840 57 Y HA 0.146 4.696 4.550 -0.000 0.000 0.324 57 Y C 0.384 176.337 175.900 0.089 0.000 1.378 57 Y CA -1.061 57.081 58.100 0.069 0.000 1.077 57 Y CB 0.745 39.259 38.460 0.091 0.000 1.361 57 Y HN -0.089 nan 8.280 nan 0.000 0.459 58 D N 0.261 120.582 120.400 -0.133 0.000 2.160 58 D HA -0.195 4.445 4.640 -0.000 0.000 0.189 58 D C 1.060 177.407 176.300 0.078 0.000 1.003 58 D CA 1.918 55.894 54.000 -0.041 0.000 0.846 58 D CB 0.116 40.911 40.800 -0.008 0.000 0.949 58 D HN 0.369 nan 8.370 nan 0.000 0.446 59 R N -0.260 120.303 120.500 0.105 0.000 2.509 59 R HA 0.249 4.589 4.340 -0.000 0.000 0.300 59 R C -0.424 175.966 176.300 0.151 0.000 0.985 59 R CA -0.028 56.103 56.100 0.052 0.000 1.092 59 R CB 1.387 31.580 30.300 -0.179 0.000 1.237 59 R HN 0.045 nan 8.270 nan 0.000 0.546 60 V N 0.152 120.200 119.914 0.224 0.000 2.540 60 V HA 0.679 4.799 4.120 -0.000 0.000 0.302 60 V C 0.401 176.669 176.094 0.290 0.000 1.035 60 V CA -0.924 61.534 62.300 0.263 0.000 0.873 60 V CB 1.903 33.882 31.823 0.259 0.000 0.992 60 V HN 0.266 nan 8.190 nan 0.000 0.428 61 G N 2.327 111.347 108.800 0.366 0.000 2.600 61 G HA2 0.795 4.755 3.960 -0.000 0.000 0.303 61 G HA3 0.795 4.755 3.960 -0.000 0.000 0.303 61 G C -1.845 173.217 174.900 0.270 0.000 1.253 61 G CA -0.640 44.666 45.100 0.343 0.000 0.974 61 G HN 0.602 nan 8.290 nan 0.000 0.483 62 F N 0.334 120.164 119.950 -0.201 0.000 2.569 62 F HA 0.743 5.270 4.527 -0.000 0.000 0.312 62 F C -0.417 175.125 175.800 -0.430 0.000 1.109 62 F CA -0.708 57.174 58.000 -0.197 0.000 0.919 62 F CB 2.071 41.006 39.000 -0.109 0.000 1.211 62 F HN 0.797 nan 8.300 nan 0.000 0.446 63 A N 3.958 126.234 122.820 -0.907 0.000 2.515 63 A HA 0.977 5.297 4.320 -0.000 0.000 0.298 63 A C -1.791 175.227 177.584 -0.944 0.000 1.059 63 A CA -0.202 51.394 52.037 -0.734 0.000 0.698 63 A CB 1.448 20.248 19.000 -0.333 0.000 1.289 63 A HN 1.634 nan 8.150 nan 0.000 0.404 64 A N 0.236 122.575 122.820 -0.802 0.000 2.539 64 A HA 0.967 5.287 4.320 -0.000 0.000 0.296 64 A C -0.400 176.769 177.584 -0.691 0.000 1.073 64 A CA 0.016 51.550 52.037 -0.837 0.000 0.700 64 A CB 1.456 19.816 19.000 -1.066 0.000 1.296 64 A HN 2.524 nan 8.150 nan 0.000 0.405 65 A N 0.102 122.697 122.820 -0.374 0.000 2.401 65 A HA 1.016 5.336 4.320 -0.000 0.000 0.310 65 A C 0.448 178.098 177.584 0.111 0.000 1.075 65 A CA 0.235 52.197 52.037 -0.125 0.000 0.746 65 A CB 1.234 20.209 19.000 -0.043 0.000 1.277 65 A HN 2.882 nan 8.150 nan 0.000 0.425 66 G N 0.523 109.486 108.800 0.272 0.000 2.295 66 G HA2 0.042 4.002 3.960 -0.000 0.000 0.195 66 G HA3 0.042 4.002 3.960 -0.000 0.000 0.195 66 G C -0.446 174.651 174.900 0.328 0.000 1.269 66 G CA -0.248 45.022 45.100 0.284 0.000 1.170 66 G HN 0.853 nan 8.290 nan 0.000 0.511 67 K N 0.587 121.077 120.400 0.150 0.000 2.349 67 K HA 0.424 4.743 4.320 -0.000 0.000 0.289 67 K C 1.228 177.612 176.600 -0.360 0.000 1.064 67 K CA -0.221 56.045 56.287 -0.035 0.000 0.947 67 K CB 0.280 32.720 32.500 -0.099 0.000 1.007 67 K HN 0.440 nan 8.250 nan 0.000 0.478 68 F N 5.417 125.023 119.950 -0.573 0.000 2.069 68 F HA -0.294 4.233 4.527 -0.000 0.000 0.298 68 F C 1.709 176.961 175.800 -0.914 0.000 1.113 68 F CA 2.524 59.839 58.000 -1.142 0.000 1.214 68 F CB -0.334 38.378 39.000 -0.479 0.000 0.978 68 F HN 0.825 nan 8.300 nan 0.000 0.474 69 N N -0.502 117.925 118.700 -0.454 0.000 2.205 69 N HA -0.229 4.510 4.740 -0.000 0.000 0.186 69 N C 1.474 176.675 175.510 -0.515 0.000 1.015 69 N CA 1.825 54.620 53.050 -0.424 0.000 0.862 69 N CB -0.616 37.776 38.487 -0.159 0.000 0.986 69 N HN 0.540 nan 8.380 nan 0.000 0.429 70 E N -0.288 119.565 120.200 -0.579 0.000 2.051 70 E HA -0.097 4.253 4.350 -0.000 0.000 0.189 70 E C 1.574 177.999 176.600 -0.292 0.000 0.979 70 E CA 1.210 57.208 56.400 -0.670 0.000 0.803 70 E CB -0.218 28.881 29.700 -1.002 0.000 0.761 70 E HN 0.675 nan 8.360 nan 0.000 0.451 71 F N 0.972 120.822 119.950 -0.167 0.000 2.456 71 F HA 0.075 4.602 4.527 -0.000 0.000 0.298 71 F C 1.588 177.339 175.800 -0.083 0.000 1.104 71 F CA 0.855 58.848 58.000 -0.011 0.000 1.435 71 F CB -0.653 38.383 39.000 0.061 0.000 1.078 71 F HN -0.126 nan 8.300 nan 0.000 0.546 72 D N 0.624 120.794 120.400 -0.383 0.000 2.117 72 D HA -0.198 4.441 4.640 -0.000 0.000 0.198 72 D C 1.982 178.165 176.300 -0.195 0.000 0.982 72 D CA 1.422 55.190 54.000 -0.387 0.000 0.828 72 D CB -0.290 39.962 40.800 -0.913 0.000 0.967 72 D HN 0.150 nan 8.370 nan 0.000 0.464 73 N N -0.060 118.553 118.700 -0.145 0.000 2.061 73 N HA -0.151 4.589 4.740 -0.000 0.000 0.193 73 N C 2.011 177.570 175.510 0.081 0.000 1.030 73 N CA 0.891 53.943 53.050 0.002 0.000 0.856 73 N CB -0.302 38.248 38.487 0.105 0.000 1.023 73 N HN 0.318 nan 8.380 nan 0.000 0.424 74 L N 0.761 122.086 121.223 0.170 0.000 2.093 74 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 74 L C 2.679 179.646 176.870 0.162 0.000 1.085 74 L CA 0.755 55.757 54.840 0.269 0.000 0.755 74 L CB -0.323 41.928 42.059 0.321 0.000 0.904 74 L HN 0.163 nan 8.230 nan 0.000 0.435 75 R N 0.555 120.959 120.500 -0.161 0.000 2.080 75 R HA -0.180 4.160 4.340 -0.000 0.000 0.236 75 R C 2.490 178.636 176.300 -0.257 0.000 1.137 75 R CA 1.635 57.359 56.100 -0.626 0.000 0.943 75 R CB -0.084 29.759 30.300 -0.761 0.000 0.846 75 R HN 0.271 nan 8.270 nan 0.000 0.431 76 R N -0.779 119.640 120.500 -0.136 0.000 2.081 76 R HA -0.069 4.271 4.340 -0.000 0.000 0.235 76 R C 2.389 178.681 176.300 -0.014 0.000 1.131 76 R CA 1.291 57.350 56.100 -0.068 0.000 0.960 76 R CB -0.499 29.773 30.300 -0.048 0.000 0.856 76 R HN 0.400 nan 8.270 nan 0.000 0.436 77 G N 0.163 108.980 108.800 0.027 0.000 2.422 77 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.218 77 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.218 77 G C 1.477 176.394 174.900 0.028 0.000 1.146 77 G CA 0.836 45.964 45.100 0.047 0.000 0.769 77 G HN 0.457 nan 8.290 nan 0.000 0.547 78 G N 0.982 109.798 108.800 0.025 0.000 2.402 78 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.216 78 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.216 78 G C 1.771 176.700 174.900 0.048 0.000 1.162 78 G CA 0.742 45.811 45.100 -0.052 0.000 0.777 78 G HN 0.432 nan 8.290 nan 0.000 0.539 79 I N 0.312 120.897 120.570 0.025 0.000 2.226 79 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 79 I C 2.829 178.984 176.117 0.062 0.000 1.100 79 I CA 1.477 62.804 61.300 0.044 0.000 1.374 79 I CB -0.162 37.834 38.000 -0.008 0.000 1.057 79 I HN 0.199 nan 8.210 nan 0.000 0.413 80 Q N 1.051 120.879 119.800 0.046 0.000 2.061 80 Q HA -0.271 4.068 4.340 -0.000 0.000 0.204 80 Q C 2.103 178.134 176.000 0.052 0.000 0.984 80 Q CA 2.091 57.918 55.803 0.040 0.000 0.846 80 Q CB -0.618 28.141 28.738 0.035 0.000 0.902 80 Q HN 0.497 nan 8.270 nan 0.000 0.421 81 F N 0.181 120.090 119.950 -0.069 0.000 2.102 81 F HA -0.135 4.391 4.527 -0.000 0.000 0.298 81 F C 1.945 177.685 175.800 -0.100 0.000 1.105 81 F CA 1.795 59.741 58.000 -0.090 0.000 1.239 81 F CB -0.639 38.271 39.000 -0.149 0.000 0.991 81 F HN 0.170 nan 8.300 nan 0.000 0.474 82 A N -0.056 122.798 122.820 0.057 0.000 1.902 82 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 82 A C 1.930 179.368 177.584 -0.243 0.000 1.181 82 A CA 2.016 53.954 52.037 -0.166 0.000 0.623 82 A CB -1.024 17.948 19.000 -0.047 0.000 0.818 82 A HN 0.457 nan 8.150 nan 0.000 0.443 83 D N -0.819 119.591 120.400 0.018 0.000 2.144 83 D HA -0.061 4.579 4.640 -0.000 0.000 0.200 83 D C 1.975 178.294 176.300 0.032 0.000 0.978 83 D CA 1.680 55.760 54.000 0.134 0.000 0.833 83 D CB -0.488 40.379 40.800 0.111 0.000 0.961 83 D HN 0.388 nan 8.370 nan 0.000 0.470 84 T N 0.773 115.284 114.554 -0.072 0.000 2.777 84 T HA -0.069 4.281 4.350 -0.000 0.000 0.266 84 T C 1.919 176.556 174.700 -0.104 0.000 1.040 84 T CA 0.679 62.728 62.100 -0.084 0.000 1.141 84 T CB 0.232 69.020 68.868 -0.134 0.000 0.868 84 T HN -0.005 nan 8.240 nan 0.000 0.444 85 R N 0.856 121.203 120.500 -0.255 0.000 2.073 85 R HA 0.091 4.431 4.340 -0.000 0.000 0.229 85 R C 2.797 179.099 176.300 0.004 0.000 1.120 85 R CA 1.266 57.263 56.100 -0.172 0.000 0.967 85 R CB -1.310 28.741 30.300 -0.416 0.000 0.862 85 R HN 0.476 nan 8.270 nan 0.000 0.436 86 G N -0.684 108.085 108.800 -0.052 0.000 2.448 86 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.219 86 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.219 86 G C 1.345 176.339 174.900 0.157 0.000 1.127 86 G CA 0.414 45.571 45.100 0.094 0.000 0.766 86 G HN 0.356 nan 8.290 nan 0.000 0.552 87 Y N 1.323 121.624 120.300 0.001 0.000 2.397 87 Y HA 0.371 4.921 4.550 -0.000 0.000 0.292 87 Y C 2.722 178.561 175.900 -0.103 0.000 1.115 87 Y CA 0.701 58.785 58.100 -0.027 0.000 1.208 87 Y CB 0.008 38.449 38.460 -0.031 0.000 1.046 87 Y HN 0.198 nan 8.280 nan 0.000 0.552 88 A N -1.136 121.582 122.820 -0.170 0.000 1.970 88 A HA 0.026 4.346 4.320 -0.000 0.000 0.216 88 A C 0.751 177.917 177.584 -0.697 0.000 1.170 88 A CA 1.243 52.996 52.037 -0.473 0.000 0.645 88 A CB -0.524 18.142 19.000 -0.555 0.000 0.816 88 A HN 0.523 nan 8.150 nan 0.000 0.447 89 Y N -1.594 118.640 120.300 -0.110 0.000 2.502 89 Y HA 0.529 5.079 4.550 -0.000 0.000 0.106 89 Y C 0.197 176.053 175.900 -0.073 0.000 0.968 89 Y CA -0.367 57.680 58.100 -0.089 0.000 1.766 89 Y CB 0.007 38.422 38.460 -0.075 0.000 1.112 89 Y HN 0.197 nan 8.280 nan 0.000 0.272 90 D N -1.670 118.830 120.400 0.167 0.000 2.596 90 D HA 0.359 4.999 4.640 -0.000 0.000 0.234 90 D C 0.361 176.744 176.300 0.139 0.000 1.181 90 D CA -0.528 53.533 54.000 0.102 0.000 0.856 90 D CB 1.503 42.344 40.800 0.067 0.000 1.498 90 D HN 0.190 nan 8.370 nan 0.000 0.446 91 R N 0.417 121.031 120.500 0.190 0.000 2.096 91 R HA -0.095 4.245 4.340 -0.000 0.000 0.240 91 R C 1.569 178.048 176.300 0.298 0.000 1.139 91 R CA 0.886 57.195 56.100 0.349 0.000 0.952 91 R CB -0.166 30.321 30.300 0.311 0.000 0.854 91 R HN 0.296 nan 8.270 nan 0.000 0.436 92 R N 0.964 121.561 120.500 0.161 0.000 2.293 92 R HA -0.072 4.267 4.340 -0.000 0.000 0.219 92 R C 0.925 177.268 176.300 0.072 0.000 1.091 92 R CA 0.915 57.062 56.100 0.078 0.000 1.004 92 R CB -0.256 30.011 30.300 -0.054 0.000 0.865 92 R HN 0.383 nan 8.270 nan 0.000 0.469 93 D N -0.124 120.311 120.400 0.057 0.000 2.348 93 D HA -0.000 4.640 4.640 -0.000 0.000 0.211 93 D C 0.131 176.414 176.300 -0.030 0.000 0.998 93 D CA 0.249 54.244 54.000 -0.008 0.000 0.873 93 D CB 0.598 41.371 40.800 -0.046 0.000 0.925 93 D HN -0.098 nan 8.370 nan 0.000 0.524 94 V N 2.053 121.955 119.914 -0.020 0.000 2.461 94 V HA 0.217 4.337 4.120 -0.000 0.000 0.275 94 V C 0.719 176.836 176.094 0.038 0.000 1.047 94 V CA -0.062 62.178 62.300 -0.099 0.000 0.955 94 V CB 1.175 32.718 31.823 -0.466 0.000 0.988 94 V HN 0.135 nan 8.190 nan 0.000 0.471 95 T N 1.226 115.802 114.554 0.036 0.000 2.916 95 T HA 0.558 4.908 4.350 -0.000 0.000 0.292 95 T C 1.140 175.873 174.700 0.054 0.000 1.055 95 T CA -0.004 62.142 62.100 0.077 0.000 1.009 95 T CB 1.881 70.786 68.868 0.062 0.000 1.118 95 T HN 0.614 nan 8.240 nan 0.000 0.497 96 G N 0.143 108.998 108.800 0.091 0.000 2.443 96 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.219 96 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.219 96 G C 1.402 176.204 174.900 -0.164 0.000 1.131 96 G CA 0.596 45.745 45.100 0.082 0.000 0.775 96 G HN 0.850 nan 8.290 nan 0.000 0.547 97 R N 0.039 120.406 120.500 -0.222 0.000 2.092 97 R HA -0.013 4.327 4.340 -0.000 0.000 0.231 97 R C 2.443 178.549 176.300 -0.324 0.000 1.119 97 R CA 1.571 57.367 56.100 -0.506 0.000 0.970 97 R CB -0.320 29.870 30.300 -0.184 0.000 0.864 97 R HN 0.470 nan 8.270 nan 0.000 0.440 98 Q N 0.386 120.091 119.800 -0.159 0.000 2.079 98 Q HA -0.113 4.226 4.340 -0.000 0.000 0.200 98 Q C 2.186 178.066 176.000 -0.198 0.000 0.974 98 Q CA 1.308 57.048 55.803 -0.106 0.000 0.840 98 Q CB 0.039 28.786 28.738 0.015 0.000 0.898 98 Q HN 0.395 nan 8.270 nan 0.000 0.430 99 L N -0.061 121.055 121.223 -0.177 0.000 2.056 99 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 99 L C 2.514 179.221 176.870 -0.270 0.000 1.078 99 L CA 1.052 55.720 54.840 -0.286 0.000 0.749 99 L CB -0.506 41.506 42.059 -0.078 0.000 0.901 99 L HN 0.273 nan 8.230 nan 0.000 0.433 100 A N -0.008 122.705 122.820 -0.178 0.000 1.902 100 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 100 A C 2.127 179.632 177.584 -0.132 0.000 1.181 100 A CA 2.072 54.046 52.037 -0.106 0.000 0.623 100 A CB -0.703 18.077 19.000 -0.367 0.000 0.818 100 A HN 0.465 nan 8.150 nan 0.000 0.443 101 N N 0.090 118.655 118.700 -0.225 0.000 2.166 101 N HA -0.118 4.622 4.740 -0.000 0.000 0.186 101 N C 1.633 177.022 175.510 -0.202 0.000 1.019 101 N CA 1.626 54.568 53.050 -0.181 0.000 0.856 101 N CB -0.422 37.962 38.487 -0.172 0.000 0.993 101 N HN 0.197 nan 8.380 nan 0.000 0.426 102 V N 0.096 119.798 119.914 -0.354 0.000 2.548 102 V HA -0.150 3.970 4.120 -0.000 0.000 0.249 102 V C 1.510 177.411 176.094 -0.322 0.000 1.055 102 V CA 1.210 63.228 62.300 -0.471 0.000 1.065 102 V CB -0.557 30.656 31.823 -1.017 0.000 0.681 102 V HN 0.232 nan 8.190 nan 0.000 0.462 103 Y N 0.634 120.817 120.300 -0.195 0.000 2.200 103 Y HA -0.080 4.470 4.550 -0.000 0.000 0.290 103 Y C 2.505 178.357 175.900 -0.080 0.000 1.137 103 Y CA 1.084 59.125 58.100 -0.098 0.000 1.163 103 Y CB -1.178 37.261 38.460 -0.035 0.000 0.988 103 Y HN 0.284 nan 8.280 nan 0.000 0.518 104 A N -0.176 122.681 122.820 0.062 0.000 1.865 104 A HA -0.314 4.005 4.320 -0.000 0.000 0.217 104 A C 2.248 179.823 177.584 -0.014 0.000 1.191 104 A CA 2.054 54.093 52.037 0.004 0.000 0.623 104 A CB -0.965 18.017 19.000 -0.030 0.000 0.826 104 A HN 0.529 nan 8.150 nan 0.000 0.444 105 Q N -1.014 118.761 119.800 -0.042 0.000 2.135 105 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 105 Q C 2.048 178.032 176.000 -0.026 0.000 0.981 105 Q CA 2.121 57.899 55.803 -0.042 0.000 0.856 105 Q CB -0.243 28.452 28.738 -0.071 0.000 0.902 105 Q HN 0.659 nan 8.270 nan 0.000 0.425 106 T N 1.137 115.677 114.554 -0.022 0.000 2.701 106 T HA -0.087 4.263 4.350 -0.000 0.000 0.263 106 T C 1.850 176.547 174.700 -0.005 0.000 1.040 106 T CA 1.099 63.192 62.100 -0.012 0.000 1.147 106 T CB -0.220 68.659 68.868 0.018 0.000 0.865 106 T HN 0.223 nan 8.240 nan 0.000 0.426 107 L N 0.792 122.034 121.223 0.032 0.000 2.083 107 L HA -0.019 4.321 4.340 -0.000 0.000 0.209 107 L C 2.987 179.900 176.870 0.072 0.000 1.083 107 L CA 1.302 56.166 54.840 0.040 0.000 0.752 107 L CB -0.945 41.152 42.059 0.063 0.000 0.899 107 L HN 0.376 nan 8.230 nan 0.000 0.433 108 G N -1.013 107.814 108.800 0.044 0.000 2.440 108 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.218 108 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.218 108 G C 1.586 176.546 174.900 0.100 0.000 1.154 108 G CA 1.410 46.553 45.100 0.071 0.000 0.767 108 G HN 0.289 nan 8.290 nan 0.000 0.552 109 T N 0.963 115.542 114.554 0.042 0.000 2.857 109 T HA 0.047 4.397 4.350 -0.000 0.000 0.266 109 T C 2.396 177.102 174.700 0.010 0.000 1.048 109 T CA 0.660 62.773 62.100 0.021 0.000 1.139 109 T CB -0.084 68.779 68.868 -0.008 0.000 0.874 109 T HN 0.243 nan 8.240 nan 0.000 0.455 110 I N 0.321 120.881 120.570 -0.017 0.000 2.252 110 I HA -0.111 4.058 4.170 -0.000 0.000 0.245 110 I C 2.075 178.215 176.117 0.038 0.000 1.102 110 I CA 1.240 62.494 61.300 -0.078 0.000 1.385 110 I CB -0.328 37.503 38.000 -0.282 0.000 1.064 110 I HN 0.161 nan 8.210 nan 0.000 0.414 111 F N 1.741 121.685 119.950 -0.009 0.000 2.216 111 F HA -0.254 4.273 4.527 -0.000 0.000 0.300 111 F C 2.609 178.433 175.800 0.040 0.000 1.085 111 F CA 2.005 60.038 58.000 0.054 0.000 1.326 111 F CB -0.280 38.778 39.000 0.097 0.000 1.027 111 F HN 0.132 nan 8.300 nan 0.000 0.497 112 T N -4.117 110.462 114.554 0.042 0.000 3.015 112 T HA 0.142 4.491 4.350 -0.000 0.000 0.250 112 T C 1.449 176.113 174.700 -0.060 0.000 1.057 112 T CA 0.729 62.805 62.100 -0.040 0.000 1.066 112 T CB -0.007 68.900 68.868 0.066 0.000 0.959 112 T HN 0.392 nan 8.240 nan 0.000 0.488 113 E N 0.027 120.204 120.200 -0.039 0.000 2.421 113 E HA 0.222 4.572 4.350 -0.000 0.000 0.209 113 E C 0.552 177.130 176.600 -0.037 0.000 0.871 113 E CA -0.263 56.117 56.400 -0.034 0.000 1.064 113 E CB 0.478 30.168 29.700 -0.017 0.000 1.075 113 E HN 0.344 nan 8.360 nan 0.000 0.513 114 Q N 0.487 120.263 119.800 -0.040 0.000 2.492 114 Q HA 0.159 4.499 4.340 -0.000 0.000 0.238 114 Q C 0.862 176.849 176.000 -0.021 0.000 1.045 114 Q CA 0.493 56.283 55.803 -0.021 0.000 0.934 114 Q CB 1.025 29.756 28.738 -0.011 0.000 1.276 114 Q HN 0.161 nan 8.270 nan 0.000 0.521 115 A N 2.783 125.604 122.820 0.002 0.000 1.933 115 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 115 A C 0.484 178.062 177.584 -0.010 0.000 1.175 115 A CA 1.475 53.508 52.037 -0.006 0.000 0.628 115 A CB -0.072 18.932 19.000 0.007 0.000 0.814 115 A HN 0.528 nan 8.150 nan 0.000 0.444 116 K N -0.291 120.121 120.400 0.021 0.000 2.464 116 K HA 0.478 4.798 4.320 -0.000 0.000 0.253 116 K C -3.245 173.403 176.600 0.080 0.000 0.933 116 K CA -2.449 53.853 56.287 0.024 0.000 0.801 116 K CB 1.920 34.443 32.500 0.038 0.000 1.271 116 K HN -0.097 nan 8.250 nan 0.000 0.430 117 P HA 0.010 nan 4.420 nan 0.000 0.269 117 P C -1.062 176.435 177.300 0.329 0.000 1.215 117 P CA -0.144 63.057 63.100 0.168 0.000 0.780 117 P CB 0.192 31.985 31.700 0.156 0.000 0.898 118 Y N 0.845 121.232 120.300 0.146 0.000 2.465 118 Y HA 0.056 4.606 4.550 -0.000 0.000 0.331 118 Y C 1.132 177.111 175.900 0.131 0.000 1.102 118 Y CA -0.168 58.006 58.100 0.122 0.000 1.358 118 Y CB -0.207 38.334 38.460 0.135 0.000 1.213 118 Y HN 0.389 nan 8.280 nan 0.000 0.525 119 E N 3.538 123.821 120.200 0.139 0.000 1.979 119 E HA 0.357 4.707 4.350 -0.000 0.000 0.285 119 E C -0.710 175.976 176.600 0.144 0.000 1.188 119 E CA -0.361 56.096 56.400 0.095 0.000 1.214 119 E CB 0.059 29.776 29.700 0.027 0.000 1.210 119 E HN 0.378 nan 8.360 nan 0.000 0.477 120 V N -1.368 118.680 119.914 0.223 0.000 3.114 120 V HA 0.587 4.707 4.120 -0.000 0.000 0.308 120 V C -0.929 175.273 176.094 0.180 0.000 1.168 120 V CA -1.034 61.401 62.300 0.224 0.000 1.015 120 V CB 2.468 34.456 31.823 0.276 0.000 1.050 120 V HN 0.316 nan 8.190 nan 0.000 0.433 121 E N 1.661 121.909 120.200 0.079 0.000 2.275 121 E HA 0.708 5.058 4.350 -0.000 0.000 0.270 121 E C -1.735 174.784 176.600 -0.135 0.000 0.882 121 E CA -0.744 55.657 56.400 0.002 0.000 0.758 121 E CB 2.178 31.887 29.700 0.015 0.000 1.195 121 E HN 0.833 nan 8.360 nan 0.000 0.419 122 L N 2.649 123.763 121.223 -0.183 0.000 2.342 122 L HA 0.634 4.974 4.340 -0.000 0.000 0.271 122 L C -0.589 176.124 176.870 -0.262 0.000 1.008 122 L CA -1.178 53.445 54.840 -0.362 0.000 0.818 122 L CB 1.867 43.657 42.059 -0.449 0.000 1.296 122 L HN 0.573 nan 8.230 nan 0.000 0.427 123 C N 3.032 122.134 119.300 -0.329 0.000 2.369 123 C HA 0.756 5.215 4.460 -0.000 0.000 0.322 123 C C -0.268 174.695 174.990 -0.045 0.000 1.258 123 C CA -0.330 58.627 59.018 -0.103 0.000 1.487 123 C CB 1.062 28.809 27.740 0.012 0.000 2.165 123 C HN 0.568 nan 8.230 nan 0.000 0.483 124 V N 5.807 125.805 119.914 0.140 0.000 2.417 124 V HA 0.819 4.939 4.120 -0.000 0.000 0.291 124 V C 0.514 176.821 176.094 0.355 0.000 1.024 124 V CA -0.025 62.437 62.300 0.271 0.000 0.861 124 V CB 1.366 33.368 31.823 0.299 0.000 0.985 124 V HN 1.159 nan 8.190 nan 0.000 0.436 125 A N 4.123 127.178 122.820 0.391 0.000 2.380 125 A HA 0.912 5.232 4.320 -0.000 0.000 0.315 125 A C -0.716 177.047 177.584 0.299 0.000 1.101 125 A CA -0.623 51.612 52.037 0.329 0.000 0.771 125 A CB 1.795 20.979 19.000 0.307 0.000 1.287 125 A HN 0.817 nan 8.150 nan 0.000 0.436 126 E N 0.568 120.895 120.200 0.212 0.000 2.308 126 E HA 0.565 4.915 4.350 -0.000 0.000 0.275 126 E C -1.168 175.485 176.600 0.089 0.000 0.890 126 E CA -0.694 55.806 56.400 0.167 0.000 0.754 126 E CB 2.096 31.904 29.700 0.180 0.000 1.207 126 E HN 0.851 nan 8.360 nan 0.000 0.426 127 V N 0.497 120.444 119.914 0.054 0.000 3.096 127 V HA 0.919 5.039 4.120 -0.000 0.000 0.319 127 V C 0.269 176.345 176.094 -0.030 0.000 1.103 127 V CA -0.543 61.760 62.300 0.006 0.000 1.016 127 V CB 1.209 33.031 31.823 -0.002 0.000 1.090 127 V HN 0.831 nan 8.190 nan 0.000 0.449 128 A N 0.756 123.565 122.820 -0.019 0.000 2.466 128 A HA 0.327 4.647 4.320 -0.000 0.000 0.238 128 A C 0.413 177.985 177.584 -0.020 0.000 1.074 128 A CA -0.164 51.876 52.037 0.004 0.000 0.774 128 A CB -0.501 18.510 19.000 0.018 0.000 1.015 128 A HN 0.998 nan 8.150 nan 0.000 0.498 129 H N -0.469 118.646 119.070 0.076 0.000 2.679 129 H HA 0.044 4.600 4.556 -0.000 0.000 0.369 129 H C -0.355 175.039 175.328 0.110 0.000 1.178 129 H CA 0.561 56.673 56.048 0.107 0.000 1.419 129 H CB 0.339 30.162 29.762 0.102 0.000 1.458 129 H HN 0.674 nan 8.280 nan 0.000 0.605 130 Y N 0.634 121.023 120.300 0.149 0.000 2.881 130 Y HA -0.015 4.535 4.550 -0.000 0.000 0.335 130 Y C 1.352 177.298 175.900 0.077 0.000 1.263 130 Y CA 1.375 59.527 58.100 0.086 0.000 1.572 130 Y CB -0.129 38.376 38.460 0.075 0.000 1.237 130 Y HN 0.960 nan 8.280 nan 0.000 0.568 131 G N 3.764 112.238 108.800 -0.543 0.000 2.148 131 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.254 131 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.254 131 G C -0.023 174.788 174.900 -0.148 0.000 0.981 131 G CA 0.243 45.094 45.100 -0.416 0.000 0.670 131 G HN 0.630 nan 8.290 nan 0.000 0.528 132 E N 0.278 120.438 120.200 -0.068 0.000 2.222 132 E HA 0.580 4.930 4.350 -0.000 0.000 0.267 132 E C -0.076 176.511 176.600 -0.022 0.000 0.963 132 E CA -0.194 56.200 56.400 -0.011 0.000 0.837 132 E CB 1.188 30.923 29.700 0.059 0.000 1.183 132 E HN 0.282 nan 8.360 nan 0.000 0.403 133 T N 0.246 114.793 114.554 -0.012 0.000 2.758 133 T HA 0.547 4.897 4.350 -0.000 0.000 0.285 133 T C -0.370 174.332 174.700 0.003 0.000 0.981 133 T CA -0.913 61.179 62.100 -0.014 0.000 0.965 133 T CB 0.903 69.760 68.868 -0.018 0.000 0.927 133 T HN 0.380 nan 8.240 nan 0.000 0.448 134 K N 2.574 122.975 120.400 0.002 0.000 2.587 134 K HA 0.240 4.559 4.320 -0.000 0.000 0.256 134 K C -0.652 175.947 176.600 -0.002 0.000 0.974 134 K CA -0.660 55.633 56.287 0.011 0.000 0.855 134 K CB 1.833 34.354 32.500 0.036 0.000 1.292 134 K HN 0.560 nan 8.250 nan 0.000 0.444 135 R N 3.527 124.024 120.500 -0.006 0.000 2.583 135 R HA 0.049 4.389 4.340 -0.000 0.000 0.274 135 R C -2.160 174.127 176.300 -0.021 0.000 0.998 135 R CA -1.037 55.053 56.100 -0.016 0.000 1.081 135 R CB 0.037 30.322 30.300 -0.025 0.000 0.940 135 R HN 0.387 nan 8.270 nan 0.000 0.413 136 P HA -0.033 nan 4.420 nan 0.000 0.268 136 P C -0.966 176.300 177.300 -0.057 0.000 1.208 136 P CA 0.357 63.439 63.100 -0.030 0.000 0.777 136 P CB 0.568 32.246 31.700 -0.037 0.000 0.875 137 E N 1.286 121.459 120.200 -0.045 0.000 2.187 137 E HA 0.492 4.842 4.350 -0.000 0.000 0.268 137 E C -0.826 175.666 176.600 -0.181 0.000 0.896 137 E CA -0.636 55.672 56.400 -0.153 0.000 0.766 137 E CB 1.267 30.932 29.700 -0.057 0.000 1.142 137 E HN 0.303 nan 8.360 nan 0.000 0.408 138 L N 3.276 124.281 121.223 -0.362 0.000 2.362 138 L HA 0.507 4.847 4.340 -0.000 0.000 0.275 138 L C -1.212 175.396 176.870 -0.437 0.000 0.998 138 L CA -0.900 53.794 54.840 -0.244 0.000 0.820 138 L CB 0.820 42.778 42.059 -0.169 0.000 1.270 138 L HN 0.515 nan 8.230 nan 0.000 0.415 139 Y N 2.054 122.356 120.300 0.002 0.000 2.409 139 Y HA 0.550 5.100 4.550 -0.000 0.000 0.343 139 Y C -0.125 175.760 175.900 -0.024 0.000 0.973 139 Y CA -0.749 57.344 58.100 -0.012 0.000 1.064 139 Y CB 2.015 40.484 38.460 0.015 0.000 1.207 139 Y HN 0.427 nan 8.280 nan 0.000 0.452 140 R N 3.914 124.465 120.500 0.086 0.000 2.393 140 R HA 0.606 4.946 4.340 -0.000 0.000 0.315 140 R C -1.997 174.304 176.300 0.002 0.000 0.952 140 R CA -0.709 55.398 56.100 0.012 0.000 0.842 140 R CB 0.733 31.014 30.300 -0.033 0.000 1.163 140 R HN 0.775 nan 8.270 nan 0.000 0.450 141 I N 3.716 124.270 120.570 -0.027 0.000 2.389 141 I HA 0.233 4.403 4.170 -0.000 0.000 0.288 141 I C 0.779 176.847 176.117 -0.081 0.000 0.999 141 I CA -0.343 60.930 61.300 -0.044 0.000 1.129 141 I CB 2.004 39.996 38.000 -0.013 0.000 1.288 141 I HN 0.623 nan 8.210 nan 0.000 0.444 142 T N 1.396 115.869 114.554 -0.135 0.000 2.884 142 T HA 0.292 4.642 4.350 -0.000 0.000 0.277 142 T C 1.173 175.746 174.700 -0.213 0.000 0.976 142 T CA -0.324 61.659 62.100 -0.196 0.000 0.956 142 T CB 0.469 69.120 68.868 -0.361 0.000 1.113 142 T HN 0.566 nan 8.240 nan 0.000 0.554 143 Y N 0.330 120.595 120.300 -0.058 0.000 2.403 143 Y HA 0.025 4.575 4.550 -0.000 0.000 0.291 143 Y C 1.599 177.407 175.900 -0.153 0.000 1.143 143 Y CA 1.082 59.173 58.100 -0.015 0.000 1.257 143 Y CB -0.948 37.550 38.460 0.063 0.000 0.984 143 Y HN 0.643 nan 8.280 nan 0.000 0.550 144 D N -0.778 119.215 120.400 -0.679 0.000 2.349 144 D HA 0.189 4.829 4.640 -0.000 0.000 0.214 144 D C 1.748 177.833 176.300 -0.359 0.000 1.063 144 D CA 0.435 53.947 54.000 -0.814 0.000 0.847 144 D CB 0.067 40.126 40.800 -1.235 0.000 0.933 144 D HN 0.510 nan 8.370 nan 0.000 0.513 145 G N 0.004 108.664 108.800 -0.233 0.000 2.175 145 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.244 145 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.244 145 G C 0.310 175.130 174.900 -0.134 0.000 0.982 145 G CA 0.142 45.169 45.100 -0.121 0.000 0.641 145 G HN 0.390 nan 8.290 nan 0.000 0.527 146 S N 0.061 115.637 115.700 -0.207 0.000 2.560 146 S HA 0.540 5.009 4.470 -0.000 0.000 0.284 146 S C 0.213 174.745 174.600 -0.115 0.000 1.327 146 S CA 0.638 58.739 58.200 -0.165 0.000 1.055 146 S CB 1.530 64.602 63.200 -0.214 0.000 0.868 146 S HN 0.894 nan 8.310 nan 0.000 0.506 147 I N 1.299 121.827 120.570 -0.070 0.000 2.686 147 I HA 0.739 4.909 4.170 -0.000 0.000 0.295 147 I C -1.142 174.970 176.117 -0.007 0.000 1.114 147 I CA -0.667 60.619 61.300 -0.024 0.000 1.038 147 I CB 1.631 39.630 38.000 -0.001 0.000 1.238 147 I HN 0.693 nan 8.210 nan 0.000 0.420 148 A N 4.616 127.447 122.820 0.018 0.000 2.488 148 A HA 0.606 4.926 4.320 -0.000 0.000 0.298 148 A C -1.836 175.747 177.584 -0.001 0.000 1.044 148 A CA -0.637 51.396 52.037 -0.006 0.000 0.693 148 A CB 1.410 20.377 19.000 -0.056 0.000 1.272 148 A HN 0.750 nan 8.150 nan 0.000 0.402 149 D N 1.469 121.835 120.400 -0.056 0.000 2.177 149 D HA 0.547 5.187 4.640 -0.000 0.000 0.247 149 D C -0.481 175.660 176.300 -0.265 0.000 1.063 149 D CA -0.255 53.593 54.000 -0.253 0.000 0.867 149 D CB 1.082 41.650 40.800 -0.386 0.000 1.168 149 D HN 0.251 nan 8.370 nan 0.000 0.445 150 E N 2.350 122.356 120.200 -0.323 0.000 2.195 150 E HA 0.269 4.619 4.350 -0.000 0.000 0.271 150 E C -1.783 174.589 176.600 -0.379 0.000 0.923 150 E CA -2.018 54.183 56.400 -0.333 0.000 0.790 150 E CB 1.680 31.183 29.700 -0.328 0.000 1.155 150 E HN 0.312 nan 8.360 nan 0.000 0.402 151 P HA 0.061 nan 4.420 nan 0.000 0.219 151 P C 0.562 177.503 177.300 -0.599 0.000 1.154 151 P CA 1.258 64.007 63.100 -0.584 0.000 0.826 151 P CB 0.419 31.624 31.700 -0.823 0.000 0.795 152 H N -2.772 116.100 119.070 -0.331 0.000 2.545 152 H HA 0.323 4.878 4.556 -0.000 0.000 0.251 152 H C 0.254 175.372 175.328 -0.349 0.000 0.934 152 H CA -0.133 55.689 56.048 -0.377 0.000 1.116 152 H CB 0.441 29.841 29.762 -0.603 0.000 1.439 152 H HN 0.088 nan 8.280 nan 0.000 0.445 153 F N -1.349 118.437 119.950 -0.273 0.000 2.713 153 F HA 0.653 5.180 4.527 -0.000 0.000 0.311 153 F C -1.988 173.724 175.800 -0.146 0.000 1.141 153 F CA -1.476 56.393 58.000 -0.219 0.000 0.939 153 F CB 1.202 40.041 39.000 -0.269 0.000 1.325 153 F HN -0.307 nan 8.300 nan 0.000 0.453 154 V N 2.155 122.162 119.914 0.155 0.000 2.638 154 V HA 0.720 4.840 4.120 -0.000 0.000 0.306 154 V C -1.048 175.130 176.094 0.141 0.000 1.052 154 V CA -0.799 61.549 62.300 0.080 0.000 0.885 154 V CB 1.890 33.720 31.823 0.011 0.000 0.999 154 V HN 0.813 nan 8.190 nan 0.000 0.424 155 V N 5.814 125.801 119.914 0.122 0.000 2.540 155 V HA 0.661 4.781 4.120 -0.000 0.000 0.302 155 V C -0.276 175.844 176.094 0.043 0.000 1.035 155 V CA -0.403 61.949 62.300 0.088 0.000 0.873 155 V CB 1.789 33.674 31.823 0.103 0.000 0.992 155 V HN 0.882 nan 8.190 nan 0.000 0.428 156 M N 2.718 122.333 119.600 0.024 0.000 2.484 156 M HA 0.784 5.264 4.480 -0.000 0.000 0.289 156 M C 0.122 176.429 176.300 0.011 0.000 1.206 156 M CA -0.360 54.944 55.300 0.007 0.000 0.892 156 M CB 2.502 35.084 32.600 -0.030 0.000 1.712 156 M HN 0.968 nan 8.290 nan 0.000 0.462 157 G N 0.871 109.686 108.800 0.024 0.000 2.716 157 G HA2 0.333 4.292 3.960 -0.000 0.000 0.686 157 G HA3 0.333 4.292 3.960 -0.000 0.000 0.686 157 G C 0.066 174.988 174.900 0.036 0.000 1.337 157 G CA -0.094 45.026 45.100 0.034 0.000 0.829 157 G HN 1.645 nan 8.290 nan 0.000 0.599 158 G N -0.055 108.769 108.800 0.040 0.000 2.578 158 G HA2 0.261 4.221 3.960 -0.000 0.000 0.275 158 G HA3 0.261 4.221 3.960 -0.000 0.000 0.275 158 G C 0.811 175.730 174.900 0.032 0.000 1.271 158 G CA 1.255 46.376 45.100 0.034 0.000 0.941 158 G HN 2.834 nan 8.290 nan 0.000 0.564 159 T N -2.200 112.369 114.554 0.026 0.000 2.782 159 T HA 0.521 4.870 4.350 -0.000 0.000 0.298 159 T C 1.543 176.257 174.700 0.024 0.000 0.944 159 T CA 0.830 62.945 62.100 0.025 0.000 1.001 159 T CB 0.823 69.703 68.868 0.020 0.000 0.932 159 T HN 1.617 nan 8.240 nan 0.000 0.524 160 T N 0.331 114.903 114.554 0.030 0.000 3.043 160 T HA 0.032 4.382 4.350 -0.000 0.000 0.263 160 T C 1.531 176.251 174.700 0.033 0.000 1.094 160 T CA 0.276 62.396 62.100 0.033 0.000 1.127 160 T CB -0.193 68.699 68.868 0.040 0.000 0.905 160 T HN 0.516 nan 8.240 nan 0.000 0.490 161 E N 2.592 122.810 120.200 0.030 0.000 2.033 161 E HA -0.048 4.302 4.350 -0.000 0.000 0.199 161 E C -0.601 176.014 176.600 0.023 0.000 1.011 161 E CA 1.703 58.121 56.400 0.030 0.000 0.815 161 E CB -1.135 28.580 29.700 0.025 0.000 0.755 161 E HN 0.424 nan 8.360 nan 0.000 0.451 162 P HA -0.129 nan 4.420 nan 0.000 0.215 162 P C 1.176 178.473 177.300 -0.005 0.000 1.153 162 P CA 1.289 64.392 63.100 0.005 0.000 0.853 162 P CB -0.045 31.657 31.700 0.003 0.000 0.788 163 I N -0.578 119.989 120.570 -0.005 0.000 2.179 163 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 163 I C 2.382 178.471 176.117 -0.046 0.000 1.088 163 I CA 1.610 62.895 61.300 -0.027 0.000 1.357 163 I CB -1.038 36.954 38.000 -0.014 0.000 1.051 163 I HN -0.093 nan 8.210 nan 0.000 0.409 164 A N 1.125 123.952 122.820 0.012 0.000 1.902 164 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 164 A C 2.088 179.700 177.584 0.047 0.000 1.181 164 A CA 1.841 53.924 52.037 0.077 0.000 0.623 164 A CB -0.648 18.445 19.000 0.155 0.000 0.818 164 A HN 0.409 nan 8.150 nan 0.000 0.443 165 N N 0.597 119.315 118.700 0.029 0.000 2.084 165 N HA -0.114 4.626 4.740 -0.000 0.000 0.190 165 N C 1.939 177.441 175.510 -0.013 0.000 1.030 165 N CA 1.662 54.726 53.050 0.024 0.000 0.849 165 N CB -0.700 37.798 38.487 0.019 0.000 1.012 165 N HN 0.449 nan 8.380 nan 0.000 0.423 166 A N 1.280 124.075 122.820 -0.043 0.000 1.908 166 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 166 A C 2.119 179.633 177.584 -0.116 0.000 1.181 166 A CA 1.099 53.097 52.037 -0.064 0.000 0.627 166 A CB -0.594 18.368 19.000 -0.065 0.000 0.818 166 A HN 0.125 nan 8.150 nan 0.000 0.445 167 L N -0.286 120.796 121.223 -0.234 0.000 1.994 167 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 167 L C 2.317 179.029 176.870 -0.264 0.000 1.071 167 L CA 2.253 56.812 54.840 -0.467 0.000 0.745 167 L CB -1.235 40.077 42.059 -1.244 0.000 0.892 167 L HN 0.467 nan 8.230 nan 0.000 0.431 168 K N -0.551 119.809 120.400 -0.067 0.000 2.218 168 K HA -0.258 4.062 4.320 -0.000 0.000 0.205 168 K C 1.967 178.626 176.600 0.098 0.000 1.046 168 K CA 1.642 58.032 56.287 0.172 0.000 0.933 168 K CB 0.200 32.813 32.500 0.187 0.000 0.728 168 K HN 0.308 nan 8.250 nan 0.000 0.454 169 E N -0.448 119.770 120.200 0.030 0.000 2.057 169 E HA -0.065 4.285 4.350 -0.000 0.000 0.190 169 E C 1.563 178.169 176.600 0.010 0.000 0.969 169 E CA 1.424 57.836 56.400 0.019 0.000 0.812 169 E CB 0.097 29.796 29.700 -0.002 0.000 0.777 169 E HN 0.235 nan 8.360 nan 0.000 0.455 170 S N -0.997 114.698 115.700 -0.010 0.000 2.535 170 S HA 0.040 4.510 4.470 -0.000 0.000 0.214 170 S C 0.399 174.986 174.600 -0.022 0.000 0.980 170 S CA -0.571 57.614 58.200 -0.026 0.000 0.907 170 S CB -0.432 62.741 63.200 -0.046 0.000 0.790 170 S HN 0.344 nan 8.310 nan 0.000 0.510 171 Y N 3.166 123.404 120.300 -0.104 0.000 2.544 171 Y HA 0.458 5.007 4.550 -0.000 0.000 0.330 171 Y C 0.060 175.919 175.900 -0.068 0.000 1.136 171 Y CA -0.601 57.445 58.100 -0.091 0.000 1.417 171 Y CB 0.037 38.461 38.460 -0.061 0.000 1.229 171 Y HN 0.332 nan 8.280 nan 0.000 0.532 172 A N 6.285 128.620 122.820 -0.808 0.000 2.331 172 A HA 0.357 4.676 4.320 -0.000 0.000 0.320 172 A C -0.560 176.441 177.584 -0.972 0.000 1.138 172 A CA -0.916 50.724 52.037 -0.662 0.000 0.790 172 A CB 0.610 19.412 19.000 -0.330 0.000 1.206 172 A HN 0.841 nan 8.150 nan 0.000 0.470 173 E N 1.998 121.841 120.200 -0.594 0.000 2.414 173 E HA 0.072 4.422 4.350 -0.000 0.000 0.263 173 E C -0.160 176.347 176.600 -0.155 0.000 1.000 173 E CA 0.173 56.412 56.400 -0.268 0.000 0.914 173 E CB 0.123 29.796 29.700 -0.045 0.000 0.948 173 E HN 0.648 nan 8.360 nan 0.000 0.444 174 N N 0.650 119.324 118.700 -0.044 0.000 2.747 174 N HA -0.203 4.536 4.740 -0.000 0.000 0.249 174 N C -1.006 174.499 175.510 -0.008 0.000 1.107 174 N CA 0.866 53.912 53.050 -0.006 0.000 0.707 174 N CB -1.546 36.934 38.487 -0.012 0.000 1.054 174 N HN 0.492 nan 8.380 nan 0.000 0.555 175 A N 0.269 123.070 122.820 -0.032 0.000 2.366 175 A HA 0.546 4.866 4.320 -0.000 0.000 0.249 175 A C 1.072 178.701 177.584 0.075 0.000 1.084 175 A CA 0.304 52.322 52.037 -0.031 0.000 0.794 175 A CB 0.419 19.354 19.000 -0.109 0.000 1.034 175 A HN 0.515 nan 8.150 nan 0.000 0.491 176 S N 0.598 116.316 115.700 0.029 0.000 2.596 176 S HA 0.168 4.638 4.470 -0.000 0.000 0.260 176 S C 1.104 175.660 174.600 -0.074 0.000 1.336 176 S CA 0.105 58.335 58.200 0.050 0.000 0.993 176 S CB 0.306 63.509 63.200 0.005 0.000 0.923 176 S HN 1.227 nan 8.310 nan 0.000 0.567 177 L N 1.626 122.759 121.223 -0.151 0.000 2.042 177 L HA -0.050 4.290 4.340 -0.000 0.000 0.210 177 L C 2.451 179.151 176.870 -0.283 0.000 1.076 177 L CA 2.442 57.005 54.840 -0.462 0.000 0.749 177 L CB -1.896 39.989 42.059 -0.290 0.000 0.893 177 L HN 0.968 nan 8.230 nan 0.000 0.432 178 T N -0.556 113.908 114.554 -0.149 0.000 2.708 178 T HA -0.144 4.206 4.350 -0.000 0.000 0.266 178 T C 1.533 176.170 174.700 -0.104 0.000 1.037 178 T CA 1.468 63.503 62.100 -0.108 0.000 1.146 178 T CB -0.365 68.463 68.868 -0.067 0.000 0.865 178 T HN 0.389 nan 8.240 nan 0.000 0.435 179 D N 1.369 121.711 120.400 -0.097 0.000 2.117 179 D HA -0.000 4.640 4.640 -0.000 0.000 0.197 179 D C 2.428 178.667 176.300 -0.103 0.000 0.987 179 D CA 1.236 55.184 54.000 -0.088 0.000 0.829 179 D CB -0.477 40.276 40.800 -0.077 0.000 0.961 179 D HN 0.388 nan 8.370 nan 0.000 0.460 180 A N 1.056 123.795 122.820 -0.135 0.000 1.883 180 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 180 A C 2.175 179.687 177.584 -0.119 0.000 1.186 180 A CA 1.134 53.094 52.037 -0.128 0.000 0.624 180 A CB -0.811 18.070 19.000 -0.200 0.000 0.822 180 A HN 0.233 nan 8.150 nan 0.000 0.444 181 L N -0.244 120.888 121.223 -0.152 0.000 2.012 181 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 181 L C 2.436 179.260 176.870 -0.076 0.000 1.073 181 L CA 2.435 57.208 54.840 -0.112 0.000 0.748 181 L CB -0.726 41.264 42.059 -0.115 0.000 0.891 181 L HN 0.458 nan 8.230 nan 0.000 0.431 182 R N -0.618 119.837 120.500 -0.074 0.000 2.073 182 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 182 R C 2.387 178.653 176.300 -0.056 0.000 1.134 182 R CA 1.934 57.999 56.100 -0.058 0.000 0.952 182 R CB -0.349 29.917 30.300 -0.055 0.000 0.850 182 R HN 0.429 nan 8.270 nan 0.000 0.433 183 I N 0.528 121.060 120.570 -0.063 0.000 2.151 183 I HA -0.346 3.824 4.170 -0.000 0.000 0.243 183 I C 2.514 178.592 176.117 -0.064 0.000 1.080 183 I CA 1.578 62.841 61.300 -0.062 0.000 1.339 183 I CB -0.416 37.548 38.000 -0.059 0.000 1.039 183 I HN 0.331 nan 8.210 nan 0.000 0.409 184 A N 0.240 123.025 122.820 -0.059 0.000 1.855 184 A HA -0.144 4.176 4.320 -0.000 0.000 0.215 184 A C 2.404 179.960 177.584 -0.046 0.000 1.191 184 A CA 1.715 53.718 52.037 -0.056 0.000 0.613 184 A CB -1.017 17.958 19.000 -0.042 0.000 0.829 184 A HN 0.229 nan 8.150 nan 0.000 0.442 185 V N 0.010 119.901 119.914 -0.039 0.000 2.392 185 V HA -0.274 3.846 4.120 -0.000 0.000 0.249 185 V C 3.028 179.104 176.094 -0.030 0.000 1.059 185 V CA 2.014 64.297 62.300 -0.029 0.000 1.051 185 V CB -1.253 30.554 31.823 -0.027 0.000 0.658 185 V HN 0.632 nan 8.190 nan 0.000 0.455 186 A N 0.027 122.824 122.820 -0.038 0.000 1.855 186 A HA -0.091 4.229 4.320 -0.000 0.000 0.215 186 A C 2.466 180.026 177.584 -0.041 0.000 1.191 186 A CA 1.992 54.007 52.037 -0.037 0.000 0.613 186 A CB -0.933 18.043 19.000 -0.040 0.000 0.829 186 A HN 0.572 nan 8.150 nan 0.000 0.442 187 A N -0.811 121.975 122.820 -0.057 0.000 1.948 187 A HA -0.111 4.209 4.320 -0.000 0.000 0.220 187 A C 2.061 179.617 177.584 -0.047 0.000 1.177 187 A CA 1.868 53.864 52.037 -0.068 0.000 0.636 187 A CB -0.562 18.369 19.000 -0.116 0.000 0.815 187 A HN 0.446 nan 8.150 nan 0.000 0.449 188 L N -0.413 120.789 121.223 -0.036 0.000 2.093 188 L HA -0.107 4.232 4.340 -0.000 0.000 0.208 188 L C 2.542 179.404 176.870 -0.013 0.000 1.085 188 L CA 1.498 56.326 54.840 -0.019 0.000 0.755 188 L CB -0.705 41.347 42.059 -0.012 0.000 0.904 188 L HN 0.291 nan 8.230 nan 0.000 0.435 189 R N 0.139 120.629 120.500 -0.016 0.000 2.083 189 R HA -0.047 4.293 4.340 -0.000 0.000 0.237 189 R C 1.281 177.575 176.300 -0.009 0.000 1.137 189 R CA 0.943 57.037 56.100 -0.011 0.000 0.951 189 R CB -1.454 28.838 30.300 -0.014 0.000 0.851 189 R HN 0.397 nan 8.270 nan 0.000 0.434 204 G N 0.787 109.586 108.800 -0.001 0.000 2.816 204 G HA2 0.555 4.515 3.960 -0.000 0.000 0.288 204 G HA3 0.555 4.515 3.960 -0.000 0.000 0.288 204 G C 0.645 175.547 174.900 0.002 0.000 1.334 204 G CA -0.494 44.605 45.100 -0.001 0.000 0.978 204 G HN 0.243 nan 8.290 nan 0.000 0.493 205 V N 0.818 120.733 119.914 0.002 0.000 2.453 205 V HA -0.217 3.903 4.120 -0.000 0.000 0.252 205 V C 3.112 179.211 176.094 0.009 0.000 1.068 205 V CA 2.744 65.047 62.300 0.005 0.000 1.070 205 V CB -0.749 31.076 31.823 0.004 0.000 0.664 205 V HN 0.834 nan 8.190 nan 0.000 0.461 206 A N 0.039 122.863 122.820 0.007 0.000 2.119 206 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 206 A C 2.134 179.724 177.584 0.010 0.000 1.153 206 A CA 1.503 53.545 52.037 0.008 0.000 0.692 206 A CB -0.250 18.753 19.000 0.005 0.000 0.799 206 A HN 0.700 nan 8.150 nan 0.000 0.458 207 S N -1.663 114.044 115.700 0.011 0.000 2.730 207 S HA 0.565 5.034 4.470 -0.000 0.000 0.244 207 S C -0.077 174.535 174.600 0.019 0.000 1.022 207 S CA -0.485 57.723 58.200 0.014 0.000 1.014 207 S CB -0.232 62.974 63.200 0.010 0.000 0.963 207 S HN 0.225 nan 8.310 nan 0.000 0.540 208 L N 1.604 122.840 121.223 0.021 0.000 2.362 208 L HA 0.600 4.940 4.340 -0.000 0.000 0.271 208 L C -0.436 176.456 176.870 0.037 0.000 1.002 208 L CA -0.481 54.375 54.840 0.027 0.000 0.818 208 L CB 2.267 44.338 42.059 0.018 0.000 1.298 208 L HN 0.251 nan 8.230 nan 0.000 0.420 209 E N 2.429 122.659 120.200 0.051 0.000 2.145 209 E HA 0.564 4.914 4.350 -0.000 0.000 0.270 209 E C -1.758 174.888 176.600 0.076 0.000 0.906 209 E CA -0.536 55.905 56.400 0.068 0.000 0.761 209 E CB 1.924 31.676 29.700 0.085 0.000 1.116 209 E HN 0.306 nan 8.360 nan 0.000 0.408 210 V N 2.761 122.714 119.914 0.066 0.000 2.656 210 V HA 0.883 5.003 4.120 -0.000 0.000 0.307 210 V C -0.523 175.598 176.094 0.045 0.000 1.051 210 V CA -0.447 61.890 62.300 0.062 0.000 0.893 210 V CB 1.526 33.363 31.823 0.024 0.000 0.999 210 V HN 0.847 nan 8.190 nan 0.000 0.426 211 A N 3.379 126.240 122.820 0.068 0.000 2.610 211 A HA 0.965 5.284 4.320 -0.000 0.000 0.291 211 A C -1.150 176.458 177.584 0.040 0.000 1.086 211 A CA -0.315 51.682 52.037 -0.067 0.000 0.677 211 A CB 2.124 20.976 19.000 -0.248 0.000 1.278 211 A HN 1.727 nan 8.150 nan 0.000 0.414 212 V N -1.518 118.344 119.914 -0.087 0.000 3.040 212 V HA 0.790 4.910 4.120 -0.000 0.000 0.312 212 V C -0.804 175.335 176.094 0.076 0.000 1.115 212 V CA -0.900 61.443 62.300 0.072 0.000 0.998 212 V CB 1.717 33.614 31.823 0.123 0.000 1.042 212 V HN 0.807 nan 8.190 nan 0.000 0.433 213 L N 2.728 124.064 121.223 0.189 0.000 2.270 213 L HA 0.453 4.793 4.340 -0.000 0.000 0.286 213 L C -0.376 176.554 176.870 0.101 0.000 1.059 213 L CA -0.072 54.884 54.840 0.193 0.000 0.839 213 L CB 0.711 42.912 42.059 0.237 0.000 1.221 213 L HN 0.771 nan 8.230 nan 0.000 0.431 214 D N 2.867 123.322 120.400 0.090 0.000 2.411 214 D HA 0.232 4.872 4.640 -0.000 0.000 0.225 214 D C 0.917 177.250 176.300 0.056 0.000 1.156 214 D CA -0.220 53.820 54.000 0.066 0.000 0.874 214 D CB 1.880 42.728 40.800 0.081 0.000 1.034 214 D HN 0.535 nan 8.370 nan 0.000 0.502 215 A N 4.352 127.175 122.820 0.005 0.000 2.178 215 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 215 A C 1.877 179.519 177.584 0.097 0.000 1.157 215 A CA 0.650 52.701 52.037 0.024 0.000 0.689 215 A CB -0.272 18.704 19.000 -0.040 0.000 0.787 215 A HN 0.544 nan 8.150 nan 0.000 0.465 216 N N 0.033 118.798 118.700 0.107 0.000 2.463 216 N HA -0.026 4.714 4.740 -0.000 0.000 0.181 216 N C 0.222 175.903 175.510 0.286 0.000 1.078 216 N CA 0.150 53.316 53.050 0.194 0.000 0.902 216 N CB -0.110 38.451 38.487 0.123 0.000 0.970 216 N HN 0.256 nan 8.380 nan 0.000 0.451 217 R N 0.870 121.475 120.500 0.176 0.000 2.594 217 R HA 0.119 4.459 4.340 -0.000 0.000 0.272 217 R C -1.464 174.861 176.300 0.042 0.000 1.074 217 R CA -1.421 54.729 56.100 0.084 0.000 1.105 217 R CB -0.277 30.062 30.300 0.065 0.000 1.008 217 R HN 0.091 nan 8.270 nan 0.000 0.472 218 P HA -0.072 nan 4.420 nan 0.000 0.214 218 P C 0.930 178.191 177.300 -0.066 0.000 1.162 218 P CA 1.398 64.269 63.100 -0.381 0.000 0.879 218 P CB 0.358 31.835 31.700 -0.372 0.000 0.786 219 R N -1.890 118.598 120.500 -0.020 0.000 3.007 219 R HA 0.236 4.576 4.340 -0.000 0.000 0.162 219 R C 0.304 176.628 176.300 0.040 0.000 1.083 219 R CA -0.116 56.004 56.100 0.033 0.000 1.093 219 R CB 0.472 30.777 30.300 0.008 0.000 1.305 219 R HN -0.134 nan 8.270 nan 0.000 0.511 220 R N 1.055 121.571 120.500 0.028 0.000 2.220 220 R HA 0.253 4.593 4.340 -0.000 0.000 0.340 220 R C 0.308 176.667 176.300 0.098 0.000 1.076 220 R CA 0.178 56.310 56.100 0.055 0.000 0.920 220 R CB 1.486 31.814 30.300 0.047 0.000 1.062 220 R HN 0.368 nan 8.270 nan 0.000 0.469 221 A N 4.309 127.205 122.820 0.127 0.000 2.067 221 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 221 A C 0.534 178.229 177.584 0.186 0.000 1.156 221 A CA 0.256 52.376 52.037 0.139 0.000 0.683 221 A CB -0.001 19.075 19.000 0.127 0.000 0.808 221 A HN 0.634 nan 8.150 nan 0.000 0.455 222 F N 2.099 122.108 119.950 0.098 0.000 2.504 222 F HA 0.425 4.951 4.527 -0.000 0.000 0.369 222 F C 0.692 176.553 175.800 0.101 0.000 1.082 222 F CA -0.278 57.797 58.000 0.124 0.000 1.216 222 F CB 0.498 39.567 39.000 0.115 0.000 1.108 222 F HN 0.327 nan 8.300 nan 0.000 0.554 223 R N 5.648 125.876 120.500 -0.453 0.000 2.548 223 R HA 0.517 4.856 4.340 -0.000 0.000 0.280 223 R C -1.425 174.620 176.300 -0.425 0.000 1.061 223 R CA -1.082 54.845 56.100 -0.289 0.000 0.915 223 R CB 1.324 31.579 30.300 -0.075 0.000 1.210 223 R HN 0.601 nan 8.270 nan 0.000 0.442 224 R N 2.443 122.797 120.500 -0.244 0.000 2.490 224 R HA 0.401 4.741 4.340 -0.000 0.000 0.278 224 R C -0.199 176.061 176.300 -0.066 0.000 1.069 224 R CA -0.383 55.633 56.100 -0.139 0.000 1.080 224 R CB 0.893 31.200 30.300 0.012 0.000 1.030 224 R HN 0.521 nan 8.270 nan 0.000 0.491 225 I N 2.302 122.846 120.570 -0.043 0.000 2.390 225 I HA 0.216 4.386 4.170 -0.000 0.000 0.283 225 I C 0.112 176.227 176.117 -0.003 0.000 1.016 225 I CA -0.410 60.877 61.300 -0.022 0.000 1.151 225 I CB 1.611 39.593 38.000 -0.029 0.000 1.293 225 I HN 0.705 nan 8.210 nan 0.000 0.458 226 T N 1.360 115.916 114.554 0.004 0.000 2.887 226 T HA 0.805 5.155 4.350 -0.000 0.000 0.292 226 T C 0.609 175.314 174.700 0.009 0.000 1.087 226 T CA -0.050 62.057 62.100 0.012 0.000 1.009 226 T CB 1.871 70.752 68.868 0.023 0.000 1.203 226 T HN 0.880 nan 8.240 nan 0.000 0.518 227 G N 1.925 110.731 108.800 0.010 0.000 2.651 227 G HA2 -0.379 3.580 3.960 -0.000 0.000 0.315 227 G HA3 -0.379 3.580 3.960 -0.000 0.000 0.315 227 G C 1.358 176.260 174.900 0.003 0.000 1.258 227 G CA 2.260 47.364 45.100 0.007 0.000 1.002 227 G HN 2.034 nan 8.290 nan 0.000 0.551 228 S N 0.456 116.158 115.700 0.003 0.000 2.359 228 S HA 0.043 4.512 4.470 -0.000 0.000 0.224 228 S C 2.751 177.350 174.600 -0.002 0.000 1.035 228 S CA 2.923 61.124 58.200 0.001 0.000 1.018 228 S CB -0.976 62.225 63.200 0.002 0.000 0.876 228 S HN 2.074 nan 8.310 nan 0.000 0.448 229 A N 2.061 124.880 122.820 -0.001 0.000 1.883 229 A HA -0.011 4.309 4.320 -0.000 0.000 0.217 229 A C 2.272 179.851 177.584 -0.010 0.000 1.186 229 A CA 1.768 53.803 52.037 -0.005 0.000 0.624 229 A CB -0.982 18.016 19.000 -0.003 0.000 0.822 229 A HN 0.527 nan 8.150 nan 0.000 0.444 230 L N -0.469 120.749 121.223 -0.008 0.000 2.046 230 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 230 L C 2.419 179.281 176.870 -0.013 0.000 1.077 230 L CA 2.685 57.518 54.840 -0.012 0.000 0.747 230 L CB -0.932 41.124 42.059 -0.005 0.000 0.896 230 L HN 0.508 nan 8.230 nan 0.000 0.432 231 Q N -0.308 119.486 119.800 -0.009 0.000 2.096 231 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 231 Q C 2.192 178.184 176.000 -0.012 0.000 0.982 231 Q CA 2.187 57.984 55.803 -0.009 0.000 0.850 231 Q CB -0.419 28.316 28.738 -0.006 0.000 0.901 231 Q HN 0.628 nan 8.270 nan 0.000 0.422 232 A N -0.489 122.324 122.820 -0.012 0.000 1.978 232 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 232 A C 1.771 179.343 177.584 -0.020 0.000 1.170 232 A CA 1.340 53.369 52.037 -0.014 0.000 0.636 232 A CB -0.468 18.526 19.000 -0.011 0.000 0.810 232 A HN 0.412 nan 8.150 nan 0.000 0.448 233 L N -0.782 120.426 121.223 -0.026 0.000 2.418 233 L HA 0.128 4.468 4.340 -0.000 0.000 0.218 233 L C 0.790 177.638 176.870 -0.037 0.000 1.125 233 L CA 0.440 55.258 54.840 -0.037 0.000 0.835 233 L CB -0.699 41.330 42.059 -0.049 0.000 0.953 233 L HN 0.205 nan 8.230 nan 0.000 0.454 234 L N 0.000 121.206 121.223 -0.029 0.000 2.949 234 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 234 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 234 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502