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_U 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 0.000 176.312 176.300 0.020 0.000 1.140 9 M CA 0.000 55.307 55.300 0.012 0.000 0.988 9 M CB 0.000 32.608 32.600 0.013 0.000 1.302 10 E N 0.825 121.039 120.200 0.023 0.000 2.077 10 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 10 E C 1.713 178.334 176.600 0.035 0.000 0.989 10 E CA 2.185 58.604 56.400 0.033 0.000 0.800 10 E CB -0.041 29.676 29.700 0.028 0.000 0.746 10 E HN 0.538 nan 8.360 nan 0.000 0.452 11 Q N -0.096 119.719 119.800 0.024 0.000 2.079 11 Q HA -0.172 4.168 4.340 -0.000 0.000 0.200 11 Q C 2.022 178.033 176.000 0.018 0.000 0.974 11 Q CA 1.494 57.310 55.803 0.022 0.000 0.840 11 Q CB -0.179 28.568 28.738 0.014 0.000 0.898 11 Q HN 0.292 nan 8.270 nan 0.000 0.430 12 A N 0.423 123.248 122.820 0.008 0.000 1.902 12 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 12 A C 1.992 179.567 177.584 -0.015 0.000 1.181 12 A CA 1.624 53.655 52.037 -0.010 0.000 0.623 12 A CB -0.536 18.453 19.000 -0.019 0.000 0.818 12 A HN 0.485 nan 8.150 nan 0.000 0.443 13 M N -0.382 119.227 119.600 0.016 0.000 2.159 13 M HA -0.062 4.418 4.480 -0.000 0.000 0.263 13 M C 2.079 178.454 176.300 0.126 0.000 1.063 13 M CA 1.384 56.720 55.300 0.060 0.000 1.110 13 M CB -0.547 32.125 32.600 0.121 0.000 1.374 13 M HN 0.393 nan 8.290 nan 0.000 0.411 14 R N -0.430 120.130 120.500 0.100 0.000 2.096 14 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 14 R C 2.005 178.357 176.300 0.086 0.000 1.127 14 R CA 1.679 57.844 56.100 0.108 0.000 0.968 14 R CB -0.389 29.954 30.300 0.072 0.000 0.861 14 R HN 0.560 nan 8.270 nan 0.000 0.440 15 E N 0.368 120.592 120.200 0.039 0.000 2.072 15 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 15 E C 2.070 178.666 176.600 -0.008 0.000 0.985 15 E CA 0.837 57.244 56.400 0.012 0.000 0.801 15 E CB -0.128 29.567 29.700 -0.007 0.000 0.750 15 E HN 0.322 nan 8.360 nan 0.000 0.452 16 R N 0.905 121.374 120.500 -0.052 0.000 2.105 16 R HA -0.100 4.240 4.340 -0.000 0.000 0.239 16 R C 2.605 178.913 176.300 0.013 0.000 1.135 16 R CA 1.383 57.393 56.100 -0.151 0.000 0.967 16 R CB -0.413 29.611 30.300 -0.461 0.000 0.861 16 R HN 0.037 nan 8.270 nan 0.000 0.442 17 S N 0.876 116.721 115.700 0.242 0.000 2.423 17 S HA -0.167 4.303 4.470 -0.000 0.000 0.231 17 S C 1.936 176.589 174.600 0.089 0.000 1.014 17 S CA 1.536 59.986 58.200 0.417 0.000 0.965 17 S CB 0.011 63.498 63.200 0.478 0.000 0.785 17 S HN 0.541 nan 8.310 nan 0.000 0.495 18 E N 0.643 120.872 120.200 0.050 0.000 2.086 18 E HA -0.052 4.297 4.350 -0.000 0.000 0.190 18 E C 2.272 178.843 176.600 -0.048 0.000 0.975 18 E CA 0.847 57.249 56.400 0.004 0.000 0.813 18 E CB -0.698 29.013 29.700 0.018 0.000 0.768 18 E HN 0.565 nan 8.360 nan 0.000 0.457 19 L N 0.873 122.066 121.223 -0.050 0.000 2.012 19 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 19 L C 2.600 179.407 176.870 -0.105 0.000 1.073 19 L CA 1.841 56.645 54.840 -0.061 0.000 0.748 19 L CB -0.389 41.639 42.059 -0.050 0.000 0.891 19 L HN 0.312 nan 8.230 nan 0.000 0.431 20 A N -0.023 122.684 122.820 -0.188 0.000 1.873 20 A HA -0.255 4.065 4.320 -0.000 0.000 0.215 20 A C 2.442 179.784 177.584 -0.403 0.000 1.186 20 A CA 1.726 53.567 52.037 -0.327 0.000 0.616 20 A CB -0.700 17.962 19.000 -0.564 0.000 0.823 20 A HN 0.532 nan 8.150 nan 0.000 0.442 21 R N 0.065 120.275 120.500 -0.482 0.000 2.091 21 R HA -0.174 4.166 4.340 -0.000 0.000 0.238 21 R C 2.090 178.350 176.300 -0.067 0.000 1.136 21 R CA 1.971 57.946 56.100 -0.207 0.000 0.959 21 R CB -0.255 30.006 30.300 -0.065 0.000 0.856 21 R HN 0.543 nan 8.270 nan 0.000 0.437 22 K N -0.827 119.536 120.400 -0.061 0.000 2.057 22 K HA -0.078 4.242 4.320 -0.000 0.000 0.207 22 K C 2.101 178.693 176.600 -0.014 0.000 1.049 22 K CA 1.347 57.621 56.287 -0.022 0.000 0.931 22 K CB -0.283 32.205 32.500 -0.020 0.000 0.714 22 K HN 0.372 nan 8.250 nan 0.000 0.440 23 G N 1.685 110.469 108.800 -0.027 0.000 2.418 23 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 23 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 23 G C 1.530 176.442 174.900 0.020 0.000 1.158 23 G CA 0.654 45.751 45.100 -0.005 0.000 0.771 23 G HN 0.137 nan 8.290 nan 0.000 0.545 24 I N 1.395 121.976 120.570 0.019 0.000 2.286 24 I HA -0.156 4.014 4.170 -0.000 0.000 0.248 24 I C 3.267 179.415 176.117 0.053 0.000 1.115 24 I CA 0.893 62.228 61.300 0.059 0.000 1.392 24 I CB -0.228 37.829 38.000 0.095 0.000 1.065 24 I HN 0.237 nan 8.210 nan 0.000 0.418 25 A N 0.642 123.486 122.820 0.039 0.000 1.933 25 A HA -0.205 4.114 4.320 -0.000 0.000 0.218 25 A C 2.394 179.998 177.584 0.032 0.000 1.175 25 A CA 1.426 53.484 52.037 0.036 0.000 0.628 25 A CB -0.577 18.441 19.000 0.029 0.000 0.814 25 A HN 0.307 nan 8.150 nan 0.000 0.444 26 R N -0.742 119.775 120.500 0.029 0.000 2.280 26 R HA 0.172 4.512 4.340 -0.000 0.000 0.207 26 R C 0.848 177.171 176.300 0.038 0.000 1.043 26 R CA 0.397 56.514 56.100 0.028 0.000 1.006 26 R CB -0.231 30.082 30.300 0.022 0.000 0.885 26 R HN 0.548 nan 8.270 nan 0.000 0.467 27 A N 0.759 123.609 122.820 0.050 0.000 2.252 27 A HA 0.322 4.641 4.320 -0.000 0.000 0.305 27 A C -0.403 177.216 177.584 0.057 0.000 1.097 27 A CA -0.485 51.593 52.037 0.067 0.000 0.849 27 A CB 0.578 19.637 19.000 0.098 0.000 1.142 27 A HN 0.119 nan 8.150 nan 0.000 0.499 28 K N 0.399 120.838 120.400 0.065 0.000 2.168 28 K HA 0.385 4.705 4.320 -0.000 0.000 0.258 28 K C -0.145 176.478 176.600 0.039 0.000 1.010 28 K CA -0.064 56.253 56.287 0.049 0.000 0.929 28 K CB 0.688 33.220 32.500 0.053 0.000 0.998 28 K HN 0.594 nan 8.250 nan 0.000 0.479 29 S N 0.598 116.315 115.700 0.029 0.000 2.646 29 S HA 0.460 4.930 4.470 -0.000 0.000 0.276 29 S C -0.581 174.029 174.600 0.016 0.000 1.222 29 S CA -0.890 57.323 58.200 0.020 0.000 1.014 29 S CB 1.300 64.511 63.200 0.019 0.000 0.991 29 S HN 0.293 nan 8.310 nan 0.000 0.533 30 V N 1.944 121.865 119.914 0.012 0.000 2.888 30 V HA 0.682 4.802 4.120 -0.000 0.000 0.309 30 V C -0.614 175.504 176.094 0.041 0.000 1.114 30 V CA -0.868 61.445 62.300 0.022 0.000 0.940 30 V CB 1.783 33.599 31.823 -0.012 0.000 1.021 30 V HN 0.771 nan 8.190 nan 0.000 0.426 31 V N 0.447 120.400 119.914 0.064 0.000 2.823 31 V HA 1.068 5.188 4.120 -0.000 0.000 0.312 31 V C -0.253 175.899 176.094 0.097 0.000 1.072 31 V CA -0.774 61.567 62.300 0.068 0.000 0.937 31 V CB 1.819 33.655 31.823 0.021 0.000 1.013 31 V HN 1.428 nan 8.190 nan 0.000 0.430 32 A N 4.173 127.039 122.820 0.077 0.000 2.356 32 A HA 0.944 5.264 4.320 -0.000 0.000 0.310 32 A C -1.329 176.252 177.584 -0.005 0.000 1.075 32 A CA -0.568 51.448 52.037 -0.036 0.000 0.746 32 A CB 1.362 20.335 19.000 -0.046 0.000 1.221 32 A HN 0.986 nan 8.150 nan 0.000 0.443 33 L N 1.677 122.881 121.223 -0.030 0.000 2.385 33 L HA 0.704 5.043 4.340 -0.000 0.000 0.273 33 L C 0.602 177.568 176.870 0.160 0.000 0.990 33 L CA -0.183 54.726 54.840 0.115 0.000 0.821 33 L CB 1.768 43.930 42.059 0.172 0.000 1.279 33 L HN 0.851 nan 8.230 nan 0.000 0.412 34 A N 2.829 125.781 122.820 0.219 0.000 2.407 34 A HA 0.586 4.906 4.320 -0.000 0.000 0.248 34 A C -0.844 176.957 177.584 0.362 0.000 1.082 34 A CA 0.160 52.329 52.037 0.221 0.000 0.785 34 A CB 0.032 19.144 19.000 0.186 0.000 1.020 34 A HN 0.787 nan 8.150 nan 0.000 0.489 35 Y N -2.173 118.176 120.300 0.081 0.000 2.744 35 Y HA 0.608 5.158 4.550 -0.000 0.000 0.330 35 Y C 0.876 176.789 175.900 0.021 0.000 1.263 35 Y CA -0.374 57.753 58.100 0.044 0.000 1.065 35 Y CB 0.775 39.243 38.460 0.014 0.000 1.306 35 Y HN 0.707 nan 8.280 nan 0.000 0.459 36 A N 0.817 123.615 122.820 -0.037 0.000 1.940 36 A HA 0.029 4.349 4.320 -0.000 0.000 0.219 36 A C 1.844 179.217 177.584 -0.352 0.000 1.176 36 A CA 2.009 53.969 52.037 -0.130 0.000 0.631 36 A CB -1.590 17.418 19.000 0.013 0.000 0.814 36 A HN 1.278 nan 8.150 nan 0.000 0.446 37 G N -2.385 105.963 108.800 -0.754 0.000 3.042 37 G HA2 0.456 4.416 3.960 -0.000 0.000 0.212 37 G HA3 0.456 4.416 3.960 -0.000 0.000 0.212 37 G C 0.699 175.155 174.900 -0.740 0.000 1.166 37 G CA 0.788 45.525 45.100 -0.605 0.000 0.767 37 G HN 1.450 nan 8.290 nan 0.000 0.546 38 G N -1.337 106.813 108.800 -1.084 0.000 2.292 38 G HA2 0.208 4.168 3.960 -0.000 0.000 0.194 38 G HA3 0.208 4.168 3.960 -0.000 0.000 0.194 38 G C -1.541 173.152 174.900 -0.346 0.000 1.329 38 G CA -0.072 44.723 45.100 -0.509 0.000 1.100 38 G HN 0.555 nan 8.290 nan 0.000 0.470 39 V N 0.891 120.796 119.914 -0.015 0.000 2.555 39 V HA 0.715 4.835 4.120 -0.000 0.000 0.302 39 V C -0.446 175.672 176.094 0.041 0.000 1.038 39 V CA -0.600 61.716 62.300 0.026 0.000 0.887 39 V CB 1.448 33.166 31.823 -0.176 0.000 0.991 39 V HN 0.937 nan 8.190 nan 0.000 0.434 40 L N 5.232 126.439 121.223 -0.026 0.000 2.307 40 L HA 0.691 5.031 4.340 -0.000 0.000 0.284 40 L C -1.194 175.507 176.870 -0.283 0.000 1.023 40 L CA 0.210 54.971 54.840 -0.132 0.000 0.810 40 L CB 1.065 43.014 42.059 -0.183 0.000 1.231 40 L HN 0.436 nan 8.230 nan 0.000 0.423 41 F N 4.743 124.725 119.950 0.053 0.000 2.444 41 F HA 0.678 5.205 4.527 -0.000 0.000 0.342 41 F C -0.250 175.562 175.800 0.020 0.000 1.121 41 F CA -0.658 57.373 58.000 0.052 0.000 0.997 41 F CB 1.982 41.038 39.000 0.094 0.000 1.130 41 F HN 0.138 nan 8.300 nan 0.000 0.454 42 V N 2.805 122.831 119.914 0.185 0.000 2.569 42 V HA 0.841 4.960 4.120 -0.000 0.000 0.301 42 V C -0.626 175.521 176.094 0.088 0.000 1.044 42 V CA -0.891 61.470 62.300 0.102 0.000 0.874 42 V CB 1.486 33.332 31.823 0.039 0.000 1.002 42 V HN 0.897 nan 8.190 nan 0.000 0.424 43 A N 3.108 125.972 122.820 0.075 0.000 2.386 43 A HA 0.747 5.067 4.320 -0.000 0.000 0.311 43 A C -0.359 177.251 177.584 0.043 0.000 1.068 43 A CA -0.681 51.388 52.037 0.053 0.000 0.743 43 A CB 1.117 20.145 19.000 0.047 0.000 1.258 43 A HN 0.804 nan 8.150 nan 0.000 0.429 44 E N 1.559 121.780 120.200 0.035 0.000 2.383 44 E HA 0.112 4.462 4.350 -0.000 0.000 0.257 44 E C -0.807 175.819 176.600 0.043 0.000 1.079 44 E CA 0.238 56.658 56.400 0.033 0.000 0.934 44 E CB 0.280 29.997 29.700 0.028 0.000 0.978 44 E HN 0.443 nan 8.360 nan 0.000 0.462 45 N N 4.847 123.572 118.700 0.042 0.000 2.599 45 N HA 0.173 4.913 4.740 -0.000 0.000 0.283 45 N C -2.505 173.025 175.510 0.033 0.000 1.160 45 N CA -1.790 51.289 53.050 0.048 0.000 0.869 45 N CB 1.489 40.016 38.487 0.067 0.000 1.448 45 N HN 0.058 nan 8.380 nan 0.000 0.535 46 P HA -0.011 nan 4.420 nan 0.000 0.218 46 P C 0.384 177.687 177.300 0.005 0.000 1.152 46 P CA 0.542 63.649 63.100 0.011 0.000 0.826 46 P CB 0.224 31.927 31.700 0.005 0.000 0.790 47 S N 0.367 116.067 115.700 -0.000 0.000 2.563 47 S HA -0.020 4.450 4.470 -0.000 0.000 0.284 47 S C 1.632 176.232 174.600 -0.000 0.000 1.331 47 S CA -0.364 57.826 58.200 -0.016 0.000 1.047 47 S CB 0.346 63.517 63.200 -0.047 0.000 0.859 47 S HN 0.116 nan 8.310 nan 0.000 0.514 48 R N 2.067 122.564 120.500 -0.006 0.000 2.100 48 R HA 0.038 4.377 4.340 -0.000 0.000 0.220 48 R C 1.496 177.805 176.300 0.014 0.000 1.091 48 R CA 1.381 57.485 56.100 0.006 0.000 0.986 48 R CB -0.538 29.763 30.300 0.002 0.000 0.888 48 R HN 0.662 nan 8.270 nan 0.000 0.444 49 S N 0.161 115.861 115.700 -0.000 0.000 2.589 49 S HA 0.301 4.771 4.470 -0.000 0.000 0.235 49 S C 0.630 175.240 174.600 0.017 0.000 1.051 49 S CA -0.685 57.523 58.200 0.014 0.000 0.978 49 S CB 0.205 63.409 63.200 0.006 0.000 0.929 49 S HN 0.070 nan 8.310 nan 0.000 0.523 50 L N 2.650 123.849 121.223 -0.039 0.000 2.281 50 L HA 0.445 4.785 4.340 -0.000 0.000 0.285 50 L C -0.191 176.744 176.870 0.109 0.000 1.074 50 L CA -0.184 54.606 54.840 -0.084 0.000 0.817 50 L CB 0.811 42.606 42.059 -0.441 0.000 1.168 50 L HN 0.211 nan 8.230 nan 0.000 0.434 51 Q N 2.793 122.778 119.800 0.310 0.000 2.309 51 Q HA 0.318 4.657 4.340 -0.000 0.000 0.264 51 Q C -0.096 176.182 176.000 0.463 0.000 1.008 51 Q CA -0.709 55.283 55.803 0.314 0.000 0.853 51 Q CB 2.186 31.066 28.738 0.236 0.000 1.314 51 Q HN 0.508 nan 8.270 nan 0.000 0.448 52 K N 0.887 121.465 120.400 0.296 0.000 2.402 52 K HA 0.355 4.675 4.320 -0.000 0.000 0.204 52 K C -0.027 176.584 176.600 0.018 0.000 1.056 52 K CA 0.078 56.446 56.287 0.135 0.000 1.069 52 K CB 0.720 33.191 32.500 -0.047 0.000 0.888 52 K HN 0.360 nan 8.250 nan 0.000 0.546 53 I N 0.865 121.494 120.570 0.099 0.000 2.569 53 I HA 0.320 4.490 4.170 -0.000 0.000 0.296 53 I C -0.785 175.405 176.117 0.122 0.000 1.028 53 I CA -0.942 60.378 61.300 0.034 0.000 1.082 53 I CB 2.187 40.207 38.000 0.034 0.000 1.264 53 I HN 0.011 nan 8.210 nan 0.000 0.429 54 S N 3.760 119.452 115.700 -0.014 0.000 2.552 54 S HA 0.252 4.722 4.470 -0.000 0.000 0.272 54 S C -1.254 172.859 174.600 -0.812 0.000 1.150 54 S CA -0.737 57.256 58.200 -0.346 0.000 0.849 54 S CB 1.741 64.833 63.200 -0.180 0.000 1.113 54 S HN 0.693 nan 8.310 nan 0.000 0.458 55 E N 2.328 121.729 120.200 -1.331 0.000 2.373 55 E HA 0.313 4.663 4.350 -0.000 0.000 0.267 55 E C 0.139 176.562 176.600 -0.295 0.000 1.032 55 E CA -0.205 55.669 56.400 -0.875 0.000 0.889 55 E CB 0.554 29.832 29.700 -0.703 0.000 0.984 55 E HN 0.660 nan 8.360 nan 0.000 0.425 56 L N 3.338 124.527 121.223 -0.057 0.000 2.515 56 L HA 0.258 4.598 4.340 -0.000 0.000 0.202 56 L C 0.076 177.075 176.870 0.214 0.000 1.056 56 L CA -0.012 54.872 54.840 0.074 0.000 0.847 56 L CB 0.382 42.542 42.059 0.168 0.000 1.131 56 L HN 0.585 nan 8.230 nan 0.000 0.484 57 Y N -0.714 119.613 120.300 0.045 0.000 2.840 57 Y HA 0.146 4.696 4.550 -0.000 0.000 0.324 57 Y C 0.400 176.351 175.900 0.085 0.000 1.378 57 Y CA -1.075 57.063 58.100 0.064 0.000 1.077 57 Y CB 0.733 39.244 38.460 0.084 0.000 1.361 57 Y HN -0.083 nan 8.280 nan 0.000 0.459 58 D N 0.270 120.587 120.400 -0.138 0.000 2.204 58 D HA -0.203 4.437 4.640 -0.000 0.000 0.189 58 D C 1.072 177.422 176.300 0.084 0.000 1.006 58 D CA 1.929 55.908 54.000 -0.036 0.000 0.855 58 D CB 0.107 40.907 40.800 -0.000 0.000 0.946 58 D HN 0.367 nan 8.370 nan 0.000 0.448 59 R N -0.264 120.302 120.500 0.111 0.000 2.509 59 R HA 0.250 4.590 4.340 -0.000 0.000 0.300 59 R C -0.427 175.966 176.300 0.154 0.000 0.985 59 R CA -0.028 56.106 56.100 0.056 0.000 1.092 59 R CB 1.354 31.549 30.300 -0.175 0.000 1.237 59 R HN 0.050 nan 8.270 nan 0.000 0.546 60 V N 0.138 120.187 119.914 0.226 0.000 2.540 60 V HA 0.675 4.795 4.120 -0.000 0.000 0.302 60 V C 0.386 176.655 176.094 0.291 0.000 1.035 60 V CA -0.925 61.533 62.300 0.263 0.000 0.873 60 V CB 1.905 33.881 31.823 0.254 0.000 0.992 60 V HN 0.265 nan 8.190 nan 0.000 0.428 61 G N 2.376 111.399 108.800 0.371 0.000 2.600 61 G HA2 0.800 4.760 3.960 -0.000 0.000 0.303 61 G HA3 0.800 4.760 3.960 -0.000 0.000 0.303 61 G C -1.842 173.228 174.900 0.283 0.000 1.253 61 G CA -0.646 44.665 45.100 0.351 0.000 0.974 61 G HN 0.603 nan 8.290 nan 0.000 0.483 62 F N 0.302 120.139 119.950 -0.188 0.000 2.569 62 F HA 0.744 5.271 4.527 -0.000 0.000 0.312 62 F C -0.427 175.118 175.800 -0.425 0.000 1.109 62 F CA -0.711 57.176 58.000 -0.187 0.000 0.919 62 F CB 2.083 41.023 39.000 -0.101 0.000 1.211 62 F HN 0.801 nan 8.300 nan 0.000 0.446 63 A N 3.889 126.189 122.820 -0.868 0.000 2.515 63 A HA 0.977 5.297 4.320 -0.000 0.000 0.298 63 A C -1.792 175.220 177.584 -0.952 0.000 1.059 63 A CA -0.204 51.402 52.037 -0.718 0.000 0.698 63 A CB 1.453 20.255 19.000 -0.331 0.000 1.289 63 A HN 1.636 nan 8.150 nan 0.000 0.404 64 A N 0.208 122.540 122.820 -0.814 0.000 2.539 64 A HA 0.968 5.288 4.320 -0.000 0.000 0.296 64 A C -0.396 176.764 177.584 -0.707 0.000 1.073 64 A CA 0.012 51.534 52.037 -0.858 0.000 0.700 64 A CB 1.456 19.800 19.000 -1.094 0.000 1.296 64 A HN 2.523 nan 8.150 nan 0.000 0.405 65 A N 0.082 122.668 122.820 -0.390 0.000 2.401 65 A HA 1.015 5.335 4.320 -0.000 0.000 0.310 65 A C 0.459 178.098 177.584 0.092 0.000 1.075 65 A CA 0.242 52.197 52.037 -0.137 0.000 0.746 65 A CB 1.212 20.182 19.000 -0.050 0.000 1.277 65 A HN 2.888 nan 8.150 nan 0.000 0.425 66 G N 0.518 109.468 108.800 0.250 0.000 2.295 66 G HA2 0.028 3.988 3.960 -0.000 0.000 0.195 66 G HA3 0.028 3.988 3.960 -0.000 0.000 0.195 66 G C -0.409 174.692 174.900 0.334 0.000 1.269 66 G CA -0.233 45.032 45.100 0.275 0.000 1.170 66 G HN 0.862 nan 8.290 nan 0.000 0.511 67 K N 0.574 121.071 120.400 0.162 0.000 2.349 67 K HA 0.426 4.746 4.320 -0.000 0.000 0.289 67 K C 1.235 177.641 176.600 -0.323 0.000 1.064 67 K CA -0.200 56.075 56.287 -0.020 0.000 0.947 67 K CB 0.257 32.701 32.500 -0.095 0.000 1.007 67 K HN 0.444 nan 8.250 nan 0.000 0.478 68 F N 5.383 125.004 119.950 -0.548 0.000 2.069 68 F HA -0.295 4.232 4.527 -0.000 0.000 0.298 68 F C 1.703 176.960 175.800 -0.905 0.000 1.113 68 F CA 2.517 59.840 58.000 -1.128 0.000 1.214 68 F CB -0.314 38.396 39.000 -0.484 0.000 0.978 68 F HN 0.825 nan 8.300 nan 0.000 0.474 69 N N -0.494 117.949 118.700 -0.428 0.000 2.205 69 N HA -0.233 4.507 4.740 -0.000 0.000 0.186 69 N C 1.481 176.689 175.510 -0.503 0.000 1.015 69 N CA 1.833 54.640 53.050 -0.405 0.000 0.862 69 N CB -0.620 37.776 38.487 -0.151 0.000 0.986 69 N HN 0.535 nan 8.380 nan 0.000 0.429 70 E N -0.273 119.585 120.200 -0.569 0.000 2.051 70 E HA -0.098 4.252 4.350 -0.000 0.000 0.189 70 E C 1.571 178.005 176.600 -0.277 0.000 0.979 70 E CA 1.216 57.218 56.400 -0.665 0.000 0.803 70 E CB -0.214 28.877 29.700 -1.015 0.000 0.761 70 E HN 0.681 nan 8.360 nan 0.000 0.451 71 F N 0.874 120.727 119.950 -0.161 0.000 2.456 71 F HA 0.085 4.612 4.527 -0.000 0.000 0.298 71 F C 1.583 177.339 175.800 -0.073 0.000 1.104 71 F CA 0.811 58.808 58.000 -0.005 0.000 1.435 71 F CB -0.591 38.445 39.000 0.060 0.000 1.078 71 F HN -0.128 nan 8.300 nan 0.000 0.546 72 D N 0.612 120.777 120.400 -0.392 0.000 2.117 72 D HA -0.190 4.450 4.640 -0.000 0.000 0.198 72 D C 1.978 178.163 176.300 -0.192 0.000 0.982 72 D CA 1.363 55.127 54.000 -0.394 0.000 0.828 72 D CB -0.282 39.971 40.800 -0.911 0.000 0.967 72 D HN 0.136 nan 8.370 nan 0.000 0.464 73 N N -0.020 118.595 118.700 -0.141 0.000 2.061 73 N HA -0.152 4.588 4.740 -0.000 0.000 0.193 73 N C 2.021 177.581 175.510 0.084 0.000 1.030 73 N CA 0.890 53.944 53.050 0.006 0.000 0.856 73 N CB -0.320 38.233 38.487 0.110 0.000 1.023 73 N HN 0.314 nan 8.380 nan 0.000 0.424 74 L N 0.773 122.100 121.223 0.175 0.000 2.083 74 L HA -0.098 4.242 4.340 -0.000 0.000 0.209 74 L C 2.683 179.653 176.870 0.165 0.000 1.083 74 L CA 0.801 55.801 54.840 0.268 0.000 0.752 74 L CB -0.334 41.913 42.059 0.313 0.000 0.899 74 L HN 0.168 nan 8.230 nan 0.000 0.433 75 R N 0.516 120.924 120.500 -0.153 0.000 2.080 75 R HA -0.187 4.153 4.340 -0.000 0.000 0.236 75 R C 2.495 178.644 176.300 -0.251 0.000 1.137 75 R CA 1.690 57.423 56.100 -0.610 0.000 0.943 75 R CB -0.087 29.776 30.300 -0.729 0.000 0.846 75 R HN 0.283 nan 8.270 nan 0.000 0.431 76 R N -0.870 119.551 120.500 -0.131 0.000 2.096 76 R HA -0.063 4.277 4.340 -0.000 0.000 0.235 76 R C 2.381 178.676 176.300 -0.009 0.000 1.127 76 R CA 1.243 57.304 56.100 -0.065 0.000 0.968 76 R CB -0.464 29.809 30.300 -0.046 0.000 0.861 76 R HN 0.388 nan 8.270 nan 0.000 0.440 77 G N 0.236 109.055 108.800 0.032 0.000 2.418 77 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 77 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 77 G C 1.486 176.409 174.900 0.039 0.000 1.158 77 G CA 0.816 45.948 45.100 0.053 0.000 0.771 77 G HN 0.451 nan 8.290 nan 0.000 0.545 78 G N 1.002 109.826 108.800 0.039 0.000 2.418 78 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.217 78 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.217 78 G C 1.774 176.706 174.900 0.054 0.000 1.158 78 G CA 0.758 45.838 45.100 -0.033 0.000 0.771 78 G HN 0.432 nan 8.290 nan 0.000 0.545 79 I N 0.308 120.894 120.570 0.027 0.000 2.226 79 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 79 I C 2.834 178.989 176.117 0.062 0.000 1.100 79 I CA 1.483 62.809 61.300 0.044 0.000 1.374 79 I CB -0.153 37.842 38.000 -0.009 0.000 1.057 79 I HN 0.205 nan 8.210 nan 0.000 0.413 80 Q N 0.990 120.819 119.800 0.049 0.000 2.061 80 Q HA -0.265 4.075 4.340 -0.000 0.000 0.204 80 Q C 2.079 178.112 176.000 0.056 0.000 0.984 80 Q CA 2.048 57.877 55.803 0.044 0.000 0.846 80 Q CB -0.562 28.200 28.738 0.040 0.000 0.902 80 Q HN 0.493 nan 8.270 nan 0.000 0.421 81 F N 0.168 120.080 119.950 -0.064 0.000 2.102 81 F HA -0.092 4.435 4.527 -0.000 0.000 0.298 81 F C 1.943 177.687 175.800 -0.093 0.000 1.105 81 F CA 1.705 59.654 58.000 -0.085 0.000 1.239 81 F CB -0.717 38.196 39.000 -0.145 0.000 0.991 81 F HN 0.160 nan 8.300 nan 0.000 0.474 82 A N 0.182 123.015 122.820 0.022 0.000 1.858 82 A HA -0.210 4.109 4.320 -0.000 0.000 0.216 82 A C 1.978 179.416 177.584 -0.242 0.000 1.190 82 A CA 2.069 53.990 52.037 -0.193 0.000 0.617 82 A CB -1.156 17.801 19.000 -0.071 0.000 0.827 82 A HN 0.459 nan 8.150 nan 0.000 0.443 83 D N -0.715 119.697 120.400 0.021 0.000 2.144 83 D HA -0.085 4.555 4.640 -0.000 0.000 0.199 83 D C 2.016 178.344 176.300 0.046 0.000 0.984 83 D CA 1.762 55.848 54.000 0.144 0.000 0.834 83 D CB -0.626 40.248 40.800 0.123 0.000 0.955 83 D HN 0.410 nan 8.370 nan 0.000 0.465 84 T N 0.950 115.469 114.554 -0.058 0.000 2.737 84 T HA -0.100 4.250 4.350 -0.000 0.000 0.265 84 T C 1.940 176.588 174.700 -0.087 0.000 1.038 84 T CA 0.764 62.825 62.100 -0.065 0.000 1.144 84 T CB 0.154 68.952 68.868 -0.117 0.000 0.866 84 T HN -0.004 nan 8.240 nan 0.000 0.434 85 R N 0.856 121.197 120.500 -0.265 0.000 2.073 85 R HA 0.018 4.358 4.340 -0.000 0.000 0.234 85 R C 2.815 179.115 176.300 -0.000 0.000 1.134 85 R CA 1.565 57.557 56.100 -0.180 0.000 0.952 85 R CB -1.449 28.577 30.300 -0.456 0.000 0.850 85 R HN 0.502 nan 8.270 nan 0.000 0.433 86 G N -0.395 108.361 108.800 -0.072 0.000 2.442 86 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.219 86 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.219 86 G C 1.465 176.455 174.900 0.149 0.000 1.141 86 G CA 0.835 45.983 45.100 0.080 0.000 0.763 86 G HN 0.396 nan 8.290 nan 0.000 0.554 87 Y N 1.665 121.972 120.300 0.012 0.000 2.286 87 Y HA 0.260 4.810 4.550 -0.000 0.000 0.293 87 Y C 2.803 178.651 175.900 -0.086 0.000 1.124 87 Y CA 0.971 59.062 58.100 -0.016 0.000 1.178 87 Y CB -0.176 38.269 38.460 -0.024 0.000 1.010 87 Y HN 0.225 nan 8.280 nan 0.000 0.536 88 A N -1.266 121.469 122.820 -0.142 0.000 2.016 88 A HA 0.007 4.327 4.320 -0.000 0.000 0.217 88 A C 0.983 178.155 177.584 -0.686 0.000 1.162 88 A CA 1.219 52.996 52.037 -0.434 0.000 0.662 88 A CB -0.595 18.140 19.000 -0.441 0.000 0.812 88 A HN 0.545 nan 8.150 nan 0.000 0.450 89 Y N -1.440 118.788 120.300 -0.121 0.000 2.756 89 Y HA 0.502 5.051 4.550 -0.000 0.000 0.131 89 Y C 0.358 176.209 175.900 -0.082 0.000 0.878 89 Y CA -0.116 57.925 58.100 -0.098 0.000 1.735 89 Y CB 0.022 38.433 38.460 -0.083 0.000 1.144 89 Y HN 0.234 nan 8.280 nan 0.000 0.356 90 D N -1.824 118.671 120.400 0.158 0.000 2.602 90 D HA 0.339 4.979 4.640 -0.000 0.000 0.236 90 D C 0.286 176.665 176.300 0.132 0.000 1.209 90 D CA -0.528 53.529 54.000 0.094 0.000 0.831 90 D CB 1.428 42.266 40.800 0.062 0.000 1.478 90 D HN 0.139 nan 8.370 nan 0.000 0.438 91 R N 0.426 121.036 120.500 0.184 0.000 2.103 91 R HA -0.088 4.252 4.340 -0.000 0.000 0.242 91 R C 1.545 178.021 176.300 0.293 0.000 1.142 91 R CA 0.851 57.158 56.100 0.345 0.000 0.960 91 R CB -0.149 30.342 30.300 0.318 0.000 0.858 91 R HN 0.281 nan 8.270 nan 0.000 0.439 92 R N 0.963 121.557 120.500 0.157 0.000 2.293 92 R HA -0.067 4.273 4.340 -0.000 0.000 0.219 92 R C 0.866 177.209 176.300 0.072 0.000 1.091 92 R CA 0.898 57.045 56.100 0.079 0.000 1.004 92 R CB -0.220 30.047 30.300 -0.054 0.000 0.865 92 R HN 0.378 nan 8.270 nan 0.000 0.469 93 D N -0.112 120.321 120.400 0.055 0.000 2.349 93 D HA 0.002 4.642 4.640 -0.000 0.000 0.215 93 D C 0.119 176.395 176.300 -0.039 0.000 1.016 93 D CA 0.242 54.236 54.000 -0.009 0.000 0.870 93 D CB 0.627 41.404 40.800 -0.039 0.000 0.917 93 D HN -0.100 nan 8.370 nan 0.000 0.524 94 V N 1.972 121.867 119.914 -0.033 0.000 2.461 94 V HA 0.231 4.351 4.120 -0.000 0.000 0.275 94 V C 0.713 176.821 176.094 0.023 0.000 1.047 94 V CA -0.069 62.160 62.300 -0.119 0.000 0.955 94 V CB 1.207 32.728 31.823 -0.504 0.000 0.988 94 V HN 0.138 nan 8.190 nan 0.000 0.471 95 T N 1.207 115.775 114.554 0.023 0.000 2.906 95 T HA 0.562 4.912 4.350 -0.000 0.000 0.295 95 T C 1.107 175.833 174.700 0.043 0.000 1.075 95 T CA 0.007 62.147 62.100 0.066 0.000 1.005 95 T CB 1.891 70.791 68.868 0.053 0.000 1.136 95 T HN 0.613 nan 8.240 nan 0.000 0.498 96 G N 0.228 109.074 108.800 0.076 0.000 2.422 96 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.218 96 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.218 96 G C 1.402 176.176 174.900 -0.209 0.000 1.140 96 G CA 0.575 45.710 45.100 0.059 0.000 0.775 96 G HN 0.849 nan 8.290 nan 0.000 0.545 97 R N 0.136 120.486 120.500 -0.251 0.000 2.092 97 R HA -0.056 4.284 4.340 -0.000 0.000 0.231 97 R C 2.460 178.560 176.300 -0.333 0.000 1.119 97 R CA 1.713 57.507 56.100 -0.511 0.000 0.970 97 R CB -0.327 29.876 30.300 -0.162 0.000 0.864 97 R HN 0.497 nan 8.270 nan 0.000 0.440 98 Q N 0.334 120.034 119.800 -0.167 0.000 2.079 98 Q HA -0.129 4.211 4.340 -0.000 0.000 0.200 98 Q C 2.197 178.084 176.000 -0.188 0.000 0.974 98 Q CA 1.313 57.050 55.803 -0.110 0.000 0.840 98 Q CB 0.016 28.754 28.738 0.000 0.000 0.898 98 Q HN 0.371 nan 8.270 nan 0.000 0.430 99 L N 0.160 121.283 121.223 -0.167 0.000 2.056 99 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 99 L C 2.502 179.213 176.870 -0.265 0.000 1.078 99 L CA 1.292 55.972 54.840 -0.266 0.000 0.749 99 L CB -0.514 41.502 42.059 -0.073 0.000 0.901 99 L HN 0.284 nan 8.230 nan 0.000 0.433 100 A N -0.178 122.530 122.820 -0.187 0.000 1.883 100 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 100 A C 2.173 179.676 177.584 -0.135 0.000 1.186 100 A CA 2.083 54.047 52.037 -0.121 0.000 0.624 100 A CB -0.785 17.968 19.000 -0.413 0.000 0.822 100 A HN 0.484 nan 8.150 nan 0.000 0.444 101 N N 0.172 118.739 118.700 -0.221 0.000 2.061 101 N HA -0.143 4.597 4.740 -0.000 0.000 0.193 101 N C 1.708 177.094 175.510 -0.206 0.000 1.030 101 N CA 1.792 54.734 53.050 -0.180 0.000 0.856 101 N CB -0.519 37.864 38.487 -0.172 0.000 1.023 101 N HN 0.209 nan 8.380 nan 0.000 0.424 102 V N 0.200 119.897 119.914 -0.361 0.000 2.548 102 V HA -0.173 3.947 4.120 -0.000 0.000 0.249 102 V C 1.569 177.463 176.094 -0.334 0.000 1.055 102 V CA 1.288 63.295 62.300 -0.489 0.000 1.065 102 V CB -0.569 30.631 31.823 -1.039 0.000 0.681 102 V HN 0.257 nan 8.190 nan 0.000 0.462 103 Y N 0.610 120.795 120.300 -0.193 0.000 2.200 103 Y HA -0.083 4.467 4.550 -0.000 0.000 0.290 103 Y C 2.501 178.353 175.900 -0.080 0.000 1.137 103 Y CA 1.078 59.121 58.100 -0.096 0.000 1.163 103 Y CB -1.204 37.238 38.460 -0.030 0.000 0.988 103 Y HN 0.286 nan 8.280 nan 0.000 0.518 104 A N -0.075 122.781 122.820 0.060 0.000 1.865 104 A HA -0.320 4.000 4.320 -0.000 0.000 0.217 104 A C 2.266 179.838 177.584 -0.019 0.000 1.191 104 A CA 2.091 54.129 52.037 0.001 0.000 0.623 104 A CB -0.996 17.985 19.000 -0.032 0.000 0.826 104 A HN 0.543 nan 8.150 nan 0.000 0.444 105 Q N -0.941 118.830 119.800 -0.048 0.000 2.096 105 Q HA -0.177 4.163 4.340 -0.000 0.000 0.204 105 Q C 2.038 178.018 176.000 -0.033 0.000 0.982 105 Q CA 2.247 58.020 55.803 -0.050 0.000 0.850 105 Q CB -0.351 28.340 28.738 -0.079 0.000 0.901 105 Q HN 0.599 nan 8.270 nan 0.000 0.422 106 T N 1.424 115.959 114.554 -0.032 0.000 2.701 106 T HA -0.106 4.244 4.350 -0.000 0.000 0.263 106 T C 1.845 176.539 174.700 -0.009 0.000 1.040 106 T CA 1.260 63.349 62.100 -0.019 0.000 1.147 106 T CB -0.226 68.646 68.868 0.007 0.000 0.865 106 T HN 0.235 nan 8.240 nan 0.000 0.426 107 L N 0.662 121.904 121.223 0.031 0.000 2.083 107 L HA -0.009 4.331 4.340 -0.000 0.000 0.209 107 L C 2.941 179.850 176.870 0.065 0.000 1.083 107 L CA 1.196 56.060 54.840 0.040 0.000 0.752 107 L CB -0.846 41.253 42.059 0.066 0.000 0.899 107 L HN 0.375 nan 8.230 nan 0.000 0.433 108 G N -0.999 107.821 108.800 0.034 0.000 2.446 108 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 108 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 108 G C 1.567 176.523 174.900 0.093 0.000 1.168 108 G CA 1.337 46.469 45.100 0.053 0.000 0.771 108 G HN 0.275 nan 8.290 nan 0.000 0.551 109 T N 1.263 115.840 114.554 0.039 0.000 2.777 109 T HA -0.026 4.324 4.350 -0.000 0.000 0.266 109 T C 2.403 177.113 174.700 0.017 0.000 1.040 109 T CA 0.943 63.057 62.100 0.023 0.000 1.141 109 T CB -0.159 68.704 68.868 -0.009 0.000 0.868 109 T HN 0.244 nan 8.240 nan 0.000 0.444 110 I N 0.307 120.868 120.570 -0.016 0.000 2.208 110 I HA -0.160 4.010 4.170 -0.000 0.000 0.245 110 I C 2.121 178.257 176.117 0.032 0.000 1.097 110 I CA 1.431 62.685 61.300 -0.077 0.000 1.363 110 I CB -0.386 37.456 38.000 -0.264 0.000 1.051 110 I HN 0.166 nan 8.210 nan 0.000 0.413 111 F N 1.735 121.679 119.950 -0.010 0.000 2.216 111 F HA -0.242 4.285 4.527 -0.000 0.000 0.300 111 F C 2.633 178.458 175.800 0.040 0.000 1.085 111 F CA 1.952 59.984 58.000 0.053 0.000 1.326 111 F CB -0.209 38.849 39.000 0.097 0.000 1.027 111 F HN 0.124 nan 8.300 nan 0.000 0.497 112 T N -4.021 110.587 114.554 0.091 0.000 3.037 112 T HA 0.135 4.485 4.350 -0.000 0.000 0.251 112 T C 1.415 176.092 174.700 -0.038 0.000 1.079 112 T CA 0.764 62.868 62.100 0.008 0.000 1.067 112 T CB -0.012 68.916 68.868 0.099 0.000 0.948 112 T HN 0.399 nan 8.240 nan 0.000 0.496 113 E N -0.074 120.109 120.200 -0.028 0.000 2.474 113 E HA 0.225 4.575 4.350 -0.000 0.000 0.215 113 E C 0.495 177.074 176.600 -0.034 0.000 0.867 113 E CA -0.271 56.112 56.400 -0.027 0.000 1.135 113 E CB 0.479 30.171 29.700 -0.013 0.000 1.147 113 E HN 0.320 nan 8.360 nan 0.000 0.534 114 Q N 0.499 120.274 119.800 -0.041 0.000 2.492 114 Q HA 0.162 4.502 4.340 -0.000 0.000 0.238 114 Q C 0.873 176.858 176.000 -0.026 0.000 1.045 114 Q CA 0.521 56.309 55.803 -0.025 0.000 0.934 114 Q CB 0.959 29.686 28.738 -0.018 0.000 1.276 114 Q HN 0.168 nan 8.270 nan 0.000 0.521 115 A N 2.478 125.296 122.820 -0.002 0.000 1.898 115 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 115 A C 0.477 178.050 177.584 -0.018 0.000 1.181 115 A CA 1.482 53.514 52.037 -0.009 0.000 0.620 115 A CB -0.070 18.933 19.000 0.005 0.000 0.819 115 A HN 0.519 nan 8.150 nan 0.000 0.442 116 K N -0.345 120.061 120.400 0.011 0.000 2.422 116 K HA 0.493 4.813 4.320 -0.000 0.000 0.251 116 K C -3.225 173.410 176.600 0.059 0.000 0.933 116 K CA -2.413 53.880 56.287 0.010 0.000 0.798 116 K CB 1.886 34.402 32.500 0.027 0.000 1.238 116 K HN -0.086 nan 8.250 nan 0.000 0.428 117 P HA 0.038 nan 4.420 nan 0.000 0.272 117 P C -1.117 176.367 177.300 0.305 0.000 1.223 117 P CA -0.160 63.014 63.100 0.123 0.000 0.784 117 P CB 0.216 31.948 31.700 0.054 0.000 0.923 118 Y N 1.107 121.487 120.300 0.133 0.000 2.465 118 Y HA 0.036 4.586 4.550 -0.000 0.000 0.331 118 Y C 1.146 177.125 175.900 0.132 0.000 1.102 118 Y CA -0.090 58.081 58.100 0.118 0.000 1.358 118 Y CB -0.244 38.296 38.460 0.134 0.000 1.213 118 Y HN 0.384 nan 8.280 nan 0.000 0.525 119 E N 3.502 123.786 120.200 0.141 0.000 1.979 119 E HA 0.345 4.695 4.350 -0.000 0.000 0.285 119 E C -0.692 175.996 176.600 0.146 0.000 1.188 119 E CA -0.350 56.108 56.400 0.097 0.000 1.214 119 E CB 0.014 29.730 29.700 0.027 0.000 1.210 119 E HN 0.377 nan 8.360 nan 0.000 0.477 120 V N -1.408 118.642 119.914 0.227 0.000 3.114 120 V HA 0.585 4.705 4.120 -0.000 0.000 0.308 120 V C -0.904 175.299 176.094 0.181 0.000 1.168 120 V CA -1.034 61.400 62.300 0.224 0.000 1.015 120 V CB 2.468 34.456 31.823 0.275 0.000 1.050 120 V HN 0.307 nan 8.190 nan 0.000 0.433 121 E N 1.714 121.960 120.200 0.077 0.000 2.275 121 E HA 0.706 5.056 4.350 -0.000 0.000 0.270 121 E C -1.740 174.777 176.600 -0.138 0.000 0.882 121 E CA -0.747 55.654 56.400 0.002 0.000 0.758 121 E CB 2.190 31.901 29.700 0.018 0.000 1.195 121 E HN 0.833 nan 8.360 nan 0.000 0.419 122 L N 2.646 123.759 121.223 -0.183 0.000 2.342 122 L HA 0.631 4.971 4.340 -0.000 0.000 0.271 122 L C -0.598 176.118 176.870 -0.256 0.000 1.008 122 L CA -1.174 53.450 54.840 -0.361 0.000 0.818 122 L CB 1.881 43.671 42.059 -0.448 0.000 1.296 122 L HN 0.576 nan 8.230 nan 0.000 0.427 123 C N 3.030 122.138 119.300 -0.321 0.000 2.369 123 C HA 0.753 5.213 4.460 -0.000 0.000 0.322 123 C C -0.285 174.690 174.990 -0.025 0.000 1.258 123 C CA -0.330 58.635 59.018 -0.089 0.000 1.487 123 C CB 1.059 28.812 27.740 0.023 0.000 2.165 123 C HN 0.565 nan 8.230 nan 0.000 0.483 124 V N 5.816 125.825 119.914 0.158 0.000 2.417 124 V HA 0.820 4.940 4.120 -0.000 0.000 0.291 124 V C 0.508 176.826 176.094 0.375 0.000 1.024 124 V CA -0.018 62.452 62.300 0.283 0.000 0.861 124 V CB 1.363 33.362 31.823 0.294 0.000 0.985 124 V HN 1.159 nan 8.190 nan 0.000 0.436 125 A N 4.159 127.223 122.820 0.407 0.000 2.413 125 A HA 0.914 5.234 4.320 -0.000 0.000 0.307 125 A C -0.722 177.049 177.584 0.311 0.000 1.087 125 A CA -0.621 51.625 52.037 0.349 0.000 0.750 125 A CB 1.808 21.005 19.000 0.328 0.000 1.296 125 A HN 0.819 nan 8.150 nan 0.000 0.423 126 E N 0.568 120.904 120.200 0.226 0.000 2.308 126 E HA 0.576 4.926 4.350 -0.000 0.000 0.275 126 E C -1.170 175.488 176.600 0.097 0.000 0.890 126 E CA -0.701 55.803 56.400 0.174 0.000 0.754 126 E CB 2.120 31.929 29.700 0.181 0.000 1.207 126 E HN 0.858 nan 8.360 nan 0.000 0.426 127 V N 0.396 120.345 119.914 0.059 0.000 3.177 127 V HA 0.924 5.043 4.120 -0.000 0.000 0.319 127 V C 0.252 176.330 176.094 -0.027 0.000 1.125 127 V CA -0.547 61.760 62.300 0.011 0.000 1.029 127 V CB 1.181 33.006 31.823 0.003 0.000 1.119 127 V HN 0.834 nan 8.190 nan 0.000 0.452 128 A N 0.588 123.398 122.820 -0.018 0.000 2.448 128 A HA 0.352 4.672 4.320 -0.000 0.000 0.239 128 A C 0.385 177.958 177.584 -0.018 0.000 1.080 128 A CA -0.194 51.846 52.037 0.005 0.000 0.779 128 A CB -0.467 18.544 19.000 0.018 0.000 1.026 128 A HN 0.993 nan 8.150 nan 0.000 0.499 129 H N -0.522 118.593 119.070 0.076 0.000 2.679 129 H HA 0.058 4.614 4.556 -0.000 0.000 0.369 129 H C -0.403 174.992 175.328 0.111 0.000 1.178 129 H CA 0.517 56.630 56.048 0.108 0.000 1.419 129 H CB 0.374 30.197 29.762 0.102 0.000 1.458 129 H HN 0.673 nan 8.280 nan 0.000 0.605 130 Y N 0.628 121.020 120.300 0.152 0.000 2.805 130 Y HA -0.013 4.537 4.550 -0.000 0.000 0.331 130 Y C 1.353 177.299 175.900 0.077 0.000 1.241 130 Y CA 1.379 59.532 58.100 0.087 0.000 1.546 130 Y CB -0.123 38.382 38.460 0.076 0.000 1.248 130 Y HN 0.962 nan 8.280 nan 0.000 0.559 131 G N 3.760 112.231 108.800 -0.550 0.000 2.148 131 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.254 131 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.254 131 G C -0.017 174.795 174.900 -0.146 0.000 0.981 131 G CA 0.252 45.102 45.100 -0.415 0.000 0.670 131 G HN 0.630 nan 8.290 nan 0.000 0.528 132 E N 0.261 120.421 120.200 -0.066 0.000 2.222 132 E HA 0.583 4.932 4.350 -0.000 0.000 0.267 132 E C -0.072 176.515 176.600 -0.022 0.000 0.963 132 E CA -0.190 56.204 56.400 -0.011 0.000 0.837 132 E CB 1.170 30.906 29.700 0.059 0.000 1.183 132 E HN 0.281 nan 8.360 nan 0.000 0.403 133 T N 0.241 114.788 114.554 -0.012 0.000 2.756 133 T HA 0.548 4.898 4.350 -0.000 0.000 0.290 133 T C -0.377 174.325 174.700 0.003 0.000 0.985 133 T CA -0.915 61.176 62.100 -0.014 0.000 0.955 133 T CB 0.900 69.757 68.868 -0.018 0.000 0.930 133 T HN 0.377 nan 8.240 nan 0.000 0.451 134 K N 2.552 122.953 120.400 0.002 0.000 2.587 134 K HA 0.243 4.562 4.320 -0.000 0.000 0.256 134 K C -0.665 175.935 176.600 -0.000 0.000 0.974 134 K CA -0.663 55.631 56.287 0.012 0.000 0.855 134 K CB 1.846 34.368 32.500 0.036 0.000 1.292 134 K HN 0.555 nan 8.250 nan 0.000 0.444 135 R N 3.589 124.087 120.500 -0.005 0.000 2.583 135 R HA 0.053 4.392 4.340 -0.000 0.000 0.274 135 R C -2.157 174.133 176.300 -0.017 0.000 0.998 135 R CA -1.058 55.033 56.100 -0.014 0.000 1.081 135 R CB 0.046 30.332 30.300 -0.023 0.000 0.940 135 R HN 0.389 nan 8.270 nan 0.000 0.413 136 P HA -0.043 nan 4.420 nan 0.000 0.268 136 P C -0.963 176.309 177.300 -0.046 0.000 1.208 136 P CA 0.372 63.459 63.100 -0.021 0.000 0.777 136 P CB 0.560 32.244 31.700 -0.027 0.000 0.875 137 E N 1.160 121.343 120.200 -0.029 0.000 2.222 137 E HA 0.500 4.850 4.350 -0.000 0.000 0.267 137 E C -0.856 175.652 176.600 -0.154 0.000 0.884 137 E CA -0.635 55.687 56.400 -0.131 0.000 0.764 137 E CB 1.317 31.008 29.700 -0.015 0.000 1.169 137 E HN 0.299 nan 8.360 nan 0.000 0.413 138 L N 3.343 124.353 121.223 -0.355 0.000 2.356 138 L HA 0.511 4.851 4.340 -0.000 0.000 0.277 138 L C -1.221 175.398 176.870 -0.418 0.000 0.996 138 L CA -0.862 53.840 54.840 -0.228 0.000 0.822 138 L CB 0.803 42.763 42.059 -0.166 0.000 1.256 138 L HN 0.518 nan 8.230 nan 0.000 0.413 139 Y N 2.071 122.375 120.300 0.007 0.000 2.446 139 Y HA 0.596 5.146 4.550 -0.000 0.000 0.345 139 Y C -0.139 175.750 175.900 -0.019 0.000 0.984 139 Y CA -0.786 57.309 58.100 -0.008 0.000 1.058 139 Y CB 2.120 40.592 38.460 0.020 0.000 1.220 139 Y HN 0.417 nan 8.280 nan 0.000 0.455 140 R N 3.459 124.019 120.500 0.100 0.000 2.439 140 R HA 0.607 4.947 4.340 -0.000 0.000 0.310 140 R C -2.141 174.165 176.300 0.009 0.000 0.955 140 R CA -0.726 55.387 56.100 0.022 0.000 0.853 140 R CB 0.902 31.186 30.300 -0.026 0.000 1.171 140 R HN 0.771 nan 8.270 nan 0.000 0.449 141 I N 3.606 124.163 120.570 -0.021 0.000 2.406 141 I HA 0.249 4.418 4.170 -0.000 0.000 0.290 141 I C 0.781 176.854 176.117 -0.074 0.000 0.999 141 I CA -0.351 60.926 61.300 -0.038 0.000 1.124 141 I CB 2.012 40.008 38.000 -0.006 0.000 1.289 141 I HN 0.624 nan 8.210 nan 0.000 0.441 142 T N 1.395 115.873 114.554 -0.126 0.000 2.884 142 T HA 0.295 4.645 4.350 -0.000 0.000 0.277 142 T C 1.168 175.749 174.700 -0.198 0.000 0.976 142 T CA -0.329 61.661 62.100 -0.183 0.000 0.956 142 T CB 0.494 69.153 68.868 -0.348 0.000 1.113 142 T HN 0.569 nan 8.240 nan 0.000 0.554 143 Y N 0.324 120.602 120.300 -0.036 0.000 2.403 143 Y HA 0.023 4.573 4.550 -0.000 0.000 0.291 143 Y C 1.583 177.419 175.900 -0.106 0.000 1.143 143 Y CA 1.086 59.196 58.100 0.017 0.000 1.257 143 Y CB -0.948 37.573 38.460 0.102 0.000 0.984 143 Y HN 0.645 nan 8.280 nan 0.000 0.550 144 D N -0.815 119.190 120.400 -0.657 0.000 2.349 144 D HA 0.193 4.833 4.640 -0.000 0.000 0.214 144 D C 1.749 177.827 176.300 -0.369 0.000 1.063 144 D CA 0.435 53.959 54.000 -0.794 0.000 0.847 144 D CB 0.074 40.160 40.800 -1.190 0.000 0.933 144 D HN 0.508 nan 8.370 nan 0.000 0.513 145 G N -0.027 108.631 108.800 -0.236 0.000 2.176 145 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.232 145 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.232 145 G C 0.294 175.112 174.900 -0.136 0.000 0.986 145 G CA 0.126 45.151 45.100 -0.125 0.000 0.643 145 G HN 0.384 nan 8.290 nan 0.000 0.522 146 S N 0.099 115.675 115.700 -0.207 0.000 2.560 146 S HA 0.553 5.022 4.470 -0.000 0.000 0.284 146 S C 0.211 174.743 174.600 -0.113 0.000 1.327 146 S CA 0.602 58.703 58.200 -0.166 0.000 1.055 146 S CB 1.543 64.614 63.200 -0.215 0.000 0.868 146 S HN 0.874 nan 8.310 nan 0.000 0.506 147 I N 1.340 121.869 120.570 -0.069 0.000 2.769 147 I HA 0.766 4.936 4.170 -0.000 0.000 0.298 147 I C -1.104 175.009 176.117 -0.006 0.000 1.128 147 I CA -0.630 60.658 61.300 -0.021 0.000 1.031 147 I CB 1.675 39.676 38.000 0.002 0.000 1.235 147 I HN 0.706 nan 8.210 nan 0.000 0.423 148 A N 5.027 127.861 122.820 0.022 0.000 2.566 148 A HA 0.585 4.904 4.320 -0.000 0.000 0.297 148 A C -2.050 175.531 177.584 -0.004 0.000 1.059 148 A CA -0.671 51.364 52.037 -0.003 0.000 0.691 148 A CB 1.358 20.326 19.000 -0.054 0.000 1.282 148 A HN 0.698 nan 8.150 nan 0.000 0.401 149 D N 1.828 122.181 120.400 -0.080 0.000 2.217 149 D HA 0.522 5.162 4.640 -0.000 0.000 0.243 149 D C -0.727 175.396 176.300 -0.294 0.000 1.054 149 D CA -0.352 53.468 54.000 -0.301 0.000 0.838 149 D CB 1.395 41.850 40.800 -0.576 0.000 1.162 149 D HN 0.336 nan 8.370 nan 0.000 0.472 150 E N 2.158 122.159 120.200 -0.330 0.000 2.214 150 E HA 0.274 4.624 4.350 -0.000 0.000 0.274 150 E C -1.740 174.630 176.600 -0.384 0.000 0.977 150 E CA -1.918 54.277 56.400 -0.341 0.000 0.827 150 E CB 1.703 31.195 29.700 -0.346 0.000 1.130 150 E HN 0.247 nan 8.360 nan 0.000 0.394 151 P HA 0.011 nan 4.420 nan 0.000 0.219 151 P C 0.580 177.524 177.300 -0.594 0.000 1.154 151 P CA 1.377 64.129 63.100 -0.580 0.000 0.826 151 P CB 0.336 31.544 31.700 -0.820 0.000 0.795 152 H N -2.866 116.006 119.070 -0.330 0.000 2.545 152 H HA 0.320 4.876 4.556 -0.000 0.000 0.251 152 H C 0.304 175.424 175.328 -0.347 0.000 0.934 152 H CA -0.137 55.685 56.048 -0.378 0.000 1.116 152 H CB 0.418 29.808 29.762 -0.621 0.000 1.439 152 H HN 0.095 nan 8.280 nan 0.000 0.445 153 F N -1.329 118.456 119.950 -0.275 0.000 2.713 153 F HA 0.663 5.190 4.527 -0.000 0.000 0.311 153 F C -1.933 173.781 175.800 -0.143 0.000 1.141 153 F CA -1.477 56.394 58.000 -0.215 0.000 0.939 153 F CB 1.205 40.047 39.000 -0.263 0.000 1.325 153 F HN -0.308 nan 8.300 nan 0.000 0.453 154 V N 2.019 122.030 119.914 0.162 0.000 2.709 154 V HA 0.730 4.850 4.120 -0.000 0.000 0.308 154 V C -1.067 175.116 176.094 0.149 0.000 1.062 154 V CA -0.812 61.539 62.300 0.086 0.000 0.901 154 V CB 1.941 33.775 31.823 0.018 0.000 1.003 154 V HN 0.810 nan 8.190 nan 0.000 0.425 155 V N 5.640 125.629 119.914 0.125 0.000 2.540 155 V HA 0.654 4.774 4.120 -0.000 0.000 0.302 155 V C -0.306 175.815 176.094 0.045 0.000 1.035 155 V CA -0.405 61.950 62.300 0.091 0.000 0.873 155 V CB 1.779 33.666 31.823 0.106 0.000 0.992 155 V HN 0.878 nan 8.190 nan 0.000 0.428 156 M N 2.755 122.370 119.600 0.026 0.000 2.501 156 M HA 0.795 5.275 4.480 -0.000 0.000 0.293 156 M C 0.154 176.461 176.300 0.011 0.000 1.192 156 M CA -0.357 54.948 55.300 0.008 0.000 0.886 156 M CB 2.491 35.074 32.600 -0.029 0.000 1.710 156 M HN 0.970 nan 8.290 nan 0.000 0.457 157 G N 0.864 109.679 108.800 0.024 0.000 2.716 157 G HA2 0.327 4.287 3.960 -0.000 0.000 0.686 157 G HA3 0.327 4.287 3.960 -0.000 0.000 0.686 157 G C 0.063 174.985 174.900 0.035 0.000 1.337 157 G CA -0.103 45.017 45.100 0.034 0.000 0.829 157 G HN 1.623 nan 8.290 nan 0.000 0.599 158 G N -0.108 108.715 108.800 0.039 0.000 2.578 158 G HA2 0.259 4.219 3.960 -0.000 0.000 0.275 158 G HA3 0.259 4.219 3.960 -0.000 0.000 0.275 158 G C 0.816 175.735 174.900 0.032 0.000 1.271 158 G CA 1.290 46.410 45.100 0.033 0.000 0.941 158 G HN 2.828 nan 8.290 nan 0.000 0.564 159 T N -2.239 112.331 114.554 0.026 0.000 2.782 159 T HA 0.524 4.874 4.350 -0.000 0.000 0.298 159 T C 1.523 176.238 174.700 0.025 0.000 0.944 159 T CA 0.814 62.929 62.100 0.025 0.000 1.001 159 T CB 0.846 69.726 68.868 0.020 0.000 0.932 159 T HN 1.596 nan 8.240 nan 0.000 0.524 160 T N 0.318 114.890 114.554 0.030 0.000 3.054 160 T HA 0.040 4.390 4.350 -0.000 0.000 0.259 160 T C 1.529 176.249 174.700 0.034 0.000 1.092 160 T CA 0.247 62.368 62.100 0.034 0.000 1.121 160 T CB -0.182 68.710 68.868 0.041 0.000 0.912 160 T HN 0.514 nan 8.240 nan 0.000 0.489 161 E N 2.599 122.818 120.200 0.031 0.000 2.033 161 E HA -0.047 4.303 4.350 -0.000 0.000 0.199 161 E C -0.606 176.008 176.600 0.024 0.000 1.011 161 E CA 1.693 58.111 56.400 0.030 0.000 0.815 161 E CB -1.146 28.570 29.700 0.025 0.000 0.755 161 E HN 0.421 nan 8.360 nan 0.000 0.451 162 P HA -0.132 nan 4.420 nan 0.000 0.215 162 P C 1.160 178.457 177.300 -0.005 0.000 1.153 162 P CA 1.294 64.397 63.100 0.005 0.000 0.853 162 P CB -0.039 31.663 31.700 0.003 0.000 0.788 163 I N -0.650 119.917 120.570 -0.005 0.000 2.202 163 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 163 I C 2.381 178.470 176.117 -0.046 0.000 1.091 163 I CA 1.541 62.825 61.300 -0.026 0.000 1.368 163 I CB -1.006 36.986 38.000 -0.013 0.000 1.058 163 I HN -0.093 nan 8.210 nan 0.000 0.410 164 A N 1.166 123.994 122.820 0.013 0.000 1.902 164 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 164 A C 2.086 179.700 177.584 0.050 0.000 1.181 164 A CA 1.840 53.925 52.037 0.080 0.000 0.623 164 A CB -0.655 18.438 19.000 0.155 0.000 0.818 164 A HN 0.406 nan 8.150 nan 0.000 0.443 165 N N 0.623 119.341 118.700 0.031 0.000 2.084 165 N HA -0.124 4.615 4.740 -0.000 0.000 0.190 165 N C 1.937 177.439 175.510 -0.014 0.000 1.030 165 N CA 1.684 54.749 53.050 0.024 0.000 0.849 165 N CB -0.710 37.788 38.487 0.019 0.000 1.012 165 N HN 0.453 nan 8.380 nan 0.000 0.423 166 A N 1.369 124.163 122.820 -0.044 0.000 1.908 166 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 166 A C 2.416 179.929 177.584 -0.118 0.000 1.181 166 A CA 1.126 53.123 52.037 -0.066 0.000 0.627 166 A CB -0.821 18.139 19.000 -0.067 0.000 0.818 166 A HN 0.236 nan 8.150 nan 0.000 0.445 167 L N -1.095 119.984 121.223 -0.240 0.000 2.056 167 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 167 L C 2.593 179.291 176.870 -0.286 0.000 1.078 167 L CA 1.787 56.339 54.840 -0.480 0.000 0.749 167 L CB -0.413 40.911 42.059 -1.224 0.000 0.901 167 L HN 0.387 nan 8.230 nan 0.000 0.433 168 K N 0.032 120.391 120.400 -0.068 0.000 2.211 168 K HA -0.259 4.061 4.320 -0.000 0.000 0.204 168 K C 1.973 178.632 176.600 0.098 0.000 1.047 168 K CA 1.581 57.971 56.287 0.172 0.000 0.935 168 K CB 0.171 32.784 32.500 0.188 0.000 0.728 168 K HN 0.230 nan 8.250 nan 0.000 0.452 169 E N -0.408 119.810 120.200 0.030 0.000 2.057 169 E HA -0.065 4.284 4.350 -0.000 0.000 0.190 169 E C 1.538 178.144 176.600 0.010 0.000 0.969 169 E CA 1.423 57.834 56.400 0.018 0.000 0.812 169 E CB 0.115 29.814 29.700 -0.002 0.000 0.777 169 E HN 0.230 nan 8.360 nan 0.000 0.455 170 S N -1.023 114.671 115.700 -0.010 0.000 2.535 170 S HA 0.047 4.517 4.470 -0.000 0.000 0.214 170 S C 0.381 174.968 174.600 -0.022 0.000 0.980 170 S CA -0.583 57.602 58.200 -0.026 0.000 0.907 170 S CB -0.429 62.743 63.200 -0.047 0.000 0.790 170 S HN 0.341 nan 8.310 nan 0.000 0.510 171 Y N 3.212 123.448 120.300 -0.106 0.000 2.569 171 Y HA 0.450 5.000 4.550 -0.000 0.000 0.332 171 Y C 0.081 175.940 175.900 -0.068 0.000 1.120 171 Y CA -0.571 57.474 58.100 -0.091 0.000 1.416 171 Y CB 0.003 38.427 38.460 -0.061 0.000 1.210 171 Y HN 0.338 nan 8.280 nan 0.000 0.528 172 A N 6.288 128.635 122.820 -0.789 0.000 2.331 172 A HA 0.355 4.675 4.320 -0.000 0.000 0.320 172 A C -0.540 176.464 177.584 -0.967 0.000 1.138 172 A CA -0.915 50.733 52.037 -0.648 0.000 0.790 172 A CB 0.601 19.404 19.000 -0.328 0.000 1.206 172 A HN 0.840 nan 8.150 nan 0.000 0.470 173 E N 1.984 121.830 120.200 -0.589 0.000 2.414 173 E HA 0.067 4.417 4.350 -0.000 0.000 0.263 173 E C -0.146 176.359 176.600 -0.157 0.000 1.000 173 E CA 0.183 56.421 56.400 -0.270 0.000 0.914 173 E CB 0.121 29.797 29.700 -0.041 0.000 0.948 173 E HN 0.650 nan 8.360 nan 0.000 0.444 174 N N 0.658 119.330 118.700 -0.047 0.000 2.747 174 N HA -0.207 4.533 4.740 -0.000 0.000 0.249 174 N C -0.904 174.598 175.510 -0.013 0.000 1.107 174 N CA 0.839 53.883 53.050 -0.009 0.000 0.707 174 N CB -1.599 36.880 38.487 -0.014 0.000 1.054 174 N HN 0.508 nan 8.380 nan 0.000 0.555 175 A N 0.343 123.139 122.820 -0.040 0.000 2.406 175 A HA 0.476 4.796 4.320 -0.000 0.000 0.243 175 A C 1.101 178.732 177.584 0.078 0.000 1.082 175 A CA 0.395 52.413 52.037 -0.031 0.000 0.786 175 A CB 0.326 19.263 19.000 -0.104 0.000 1.029 175 A HN 0.546 nan 8.150 nan 0.000 0.495 176 S N 0.610 116.332 115.700 0.036 0.000 2.600 176 S HA 0.197 4.667 4.470 -0.000 0.000 0.265 176 S C 1.102 175.688 174.600 -0.025 0.000 1.325 176 S CA 0.047 58.285 58.200 0.064 0.000 1.002 176 S CB 0.379 63.588 63.200 0.015 0.000 0.921 176 S HN 1.158 nan 8.310 nan 0.000 0.554 177 L N 1.801 122.985 121.223 -0.065 0.000 2.013 177 L HA -0.075 4.265 4.340 -0.000 0.000 0.212 177 L C 2.498 179.227 176.870 -0.235 0.000 1.073 177 L CA 2.524 57.156 54.840 -0.346 0.000 0.753 177 L CB -1.922 40.017 42.059 -0.200 0.000 0.890 177 L HN 0.989 nan 8.230 nan 0.000 0.432 178 T N -0.689 113.793 114.554 -0.120 0.000 2.652 178 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 178 T C 1.585 176.229 174.700 -0.095 0.000 1.039 178 T CA 1.555 63.600 62.100 -0.092 0.000 1.153 178 T CB -0.448 68.386 68.868 -0.056 0.000 0.863 178 T HN 0.382 nan 8.240 nan 0.000 0.428 179 D N 1.271 121.619 120.400 -0.086 0.000 2.144 179 D HA -0.010 4.630 4.640 -0.000 0.000 0.199 179 D C 2.379 178.619 176.300 -0.100 0.000 0.984 179 D CA 1.214 55.165 54.000 -0.083 0.000 0.834 179 D CB -0.390 40.366 40.800 -0.074 0.000 0.955 179 D HN 0.414 nan 8.370 nan 0.000 0.465 180 A N 0.645 123.386 122.820 -0.132 0.000 1.933 180 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 180 A C 2.147 179.656 177.584 -0.125 0.000 1.175 180 A CA 0.811 52.768 52.037 -0.134 0.000 0.628 180 A CB -0.555 18.313 19.000 -0.219 0.000 0.814 180 A HN 0.213 nan 8.150 nan 0.000 0.444 181 L N 0.018 121.154 121.223 -0.145 0.000 2.027 181 L HA -0.101 4.238 4.340 -0.000 0.000 0.206 181 L C 2.486 179.310 176.870 -0.076 0.000 1.074 181 L CA 2.374 57.148 54.840 -0.109 0.000 0.745 181 L CB -0.653 41.342 42.059 -0.107 0.000 0.898 181 L HN 0.513 nan 8.230 nan 0.000 0.433 182 R N -0.257 120.199 120.500 -0.072 0.000 2.080 182 R HA -0.194 4.145 4.340 -0.000 0.000 0.236 182 R C 2.333 178.599 176.300 -0.057 0.000 1.137 182 R CA 2.341 58.406 56.100 -0.058 0.000 0.943 182 R CB -0.526 29.741 30.300 -0.055 0.000 0.846 182 R HN 0.456 nan 8.270 nan 0.000 0.431 183 I N 0.926 121.458 120.570 -0.064 0.000 2.208 183 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 183 I C 2.655 178.730 176.117 -0.069 0.000 1.097 183 I CA 1.355 62.617 61.300 -0.065 0.000 1.363 183 I CB -0.459 37.505 38.000 -0.059 0.000 1.051 183 I HN 0.386 nan 8.210 nan 0.000 0.413 184 A N 0.531 123.313 122.820 -0.063 0.000 1.845 184 A HA -0.159 4.161 4.320 -0.000 0.000 0.215 184 A C 2.432 179.987 177.584 -0.050 0.000 1.195 184 A CA 1.867 53.868 52.037 -0.060 0.000 0.616 184 A CB -1.088 17.883 19.000 -0.048 0.000 0.832 184 A HN 0.201 nan 8.150 nan 0.000 0.443 185 V N 0.077 119.966 119.914 -0.042 0.000 2.252 185 V HA -0.313 3.806 4.120 -0.000 0.000 0.249 185 V C 3.095 179.170 176.094 -0.033 0.000 1.056 185 V CA 2.267 64.548 62.300 -0.031 0.000 1.022 185 V CB -1.449 30.356 31.823 -0.029 0.000 0.641 185 V HN 0.655 nan 8.190 nan 0.000 0.445 186 A N 0.056 122.852 122.820 -0.039 0.000 1.873 186 A HA -0.231 4.088 4.320 -0.000 0.000 0.218 186 A C 2.460 180.019 177.584 -0.042 0.000 1.193 186 A CA 2.666 54.681 52.037 -0.037 0.000 0.629 186 A CB -1.103 17.872 19.000 -0.041 0.000 0.826 186 A HN 0.659 nan 8.150 nan 0.000 0.447 187 A N -1.088 121.697 122.820 -0.058 0.000 1.948 187 A HA -0.107 4.213 4.320 -0.000 0.000 0.220 187 A C 2.077 179.633 177.584 -0.047 0.000 1.177 187 A CA 1.901 53.897 52.037 -0.069 0.000 0.636 187 A CB -0.561 18.368 19.000 -0.117 0.000 0.815 187 A HN 0.475 nan 8.150 nan 0.000 0.449 188 L N -0.214 120.987 121.223 -0.037 0.000 2.093 188 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 188 L C 2.565 179.427 176.870 -0.014 0.000 1.085 188 L CA 1.639 56.467 54.840 -0.020 0.000 0.755 188 L CB -0.740 41.311 42.059 -0.013 0.000 0.904 188 L HN 0.370 nan 8.230 nan 0.000 0.435 189 R N -0.366 120.124 120.500 -0.016 0.000 2.083 189 R HA -0.091 4.249 4.340 -0.000 0.000 0.237 189 R C 1.327 177.621 176.300 -0.010 0.000 1.137 189 R CA 0.869 56.962 56.100 -0.012 0.000 0.951 189 R CB -0.840 29.451 30.300 -0.014 0.000 0.851 189 R HN 0.413 nan 8.270 nan 0.000 0.434 204 G N -0.228 108.572 108.800 0.000 0.000 2.521 204 G HA2 0.481 4.441 3.960 -0.000 0.000 0.323 204 G HA3 0.481 4.441 3.960 -0.000 0.000 0.323 204 G C 1.016 175.918 174.900 0.003 0.000 1.211 204 G CA -0.423 44.677 45.100 -0.000 0.000 0.979 204 G HN -0.012 nan 8.290 nan 0.000 0.490 205 V N 0.832 120.748 119.914 0.002 0.000 2.428 205 V HA -0.311 3.809 4.120 -0.000 0.000 0.255 205 V C 3.123 179.223 176.094 0.009 0.000 1.080 205 V CA 2.700 65.004 62.300 0.005 0.000 1.083 205 V CB -0.874 30.951 31.823 0.004 0.000 0.665 205 V HN 0.823 nan 8.190 nan 0.000 0.461 206 A N -0.145 122.679 122.820 0.007 0.000 2.119 206 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 206 A C 2.113 179.704 177.584 0.011 0.000 1.153 206 A CA 1.465 53.507 52.037 0.008 0.000 0.692 206 A CB -0.238 18.765 19.000 0.005 0.000 0.799 206 A HN 0.727 nan 8.150 nan 0.000 0.458 207 S N -1.644 114.063 115.700 0.011 0.000 2.730 207 S HA 0.570 5.040 4.470 -0.000 0.000 0.244 207 S C -0.100 174.511 174.600 0.019 0.000 1.022 207 S CA -0.481 57.727 58.200 0.014 0.000 1.014 207 S CB -0.237 62.970 63.200 0.010 0.000 0.963 207 S HN 0.220 nan 8.310 nan 0.000 0.540 208 L N 1.573 122.809 121.223 0.021 0.000 2.362 208 L HA 0.600 4.940 4.340 -0.000 0.000 0.271 208 L C -0.483 176.410 176.870 0.037 0.000 1.002 208 L CA -0.475 54.381 54.840 0.027 0.000 0.818 208 L CB 2.315 44.385 42.059 0.018 0.000 1.298 208 L HN 0.250 nan 8.230 nan 0.000 0.420 209 E N 2.419 122.649 120.200 0.051 0.000 2.145 209 E HA 0.572 4.922 4.350 -0.000 0.000 0.270 209 E C -1.752 174.893 176.600 0.075 0.000 0.906 209 E CA -0.538 55.902 56.400 0.068 0.000 0.761 209 E CB 1.935 31.687 29.700 0.086 0.000 1.116 209 E HN 0.306 nan 8.360 nan 0.000 0.408 210 V N 2.734 122.687 119.914 0.065 0.000 2.735 210 V HA 0.880 5.000 4.120 -0.000 0.000 0.310 210 V C -0.528 175.592 176.094 0.043 0.000 1.061 210 V CA -0.466 61.870 62.300 0.060 0.000 0.913 210 V CB 1.533 33.369 31.823 0.022 0.000 1.005 210 V HN 0.845 nan 8.190 nan 0.000 0.428 211 A N 3.342 126.201 122.820 0.065 0.000 2.610 211 A HA 0.973 5.293 4.320 -0.000 0.000 0.291 211 A C -1.143 176.461 177.584 0.033 0.000 1.086 211 A CA -0.329 51.666 52.037 -0.069 0.000 0.677 211 A CB 2.155 21.009 19.000 -0.244 0.000 1.278 211 A HN 1.737 nan 8.150 nan 0.000 0.414 212 V N -1.548 118.309 119.914 -0.094 0.000 2.962 212 V HA 0.785 4.905 4.120 -0.000 0.000 0.313 212 V C -0.828 175.312 176.094 0.076 0.000 1.099 212 V CA -0.888 61.452 62.300 0.067 0.000 0.971 212 V CB 1.701 33.593 31.823 0.114 0.000 1.028 212 V HN 0.803 nan 8.190 nan 0.000 0.430 213 L N 2.752 124.093 121.223 0.197 0.000 2.270 213 L HA 0.450 4.790 4.340 -0.000 0.000 0.286 213 L C -0.339 176.599 176.870 0.113 0.000 1.059 213 L CA -0.070 54.891 54.840 0.200 0.000 0.839 213 L CB 0.674 42.880 42.059 0.245 0.000 1.221 213 L HN 0.767 nan 8.230 nan 0.000 0.431 214 D N 2.842 123.301 120.400 0.098 0.000 2.411 214 D HA 0.227 4.867 4.640 -0.000 0.000 0.225 214 D C 0.918 177.254 176.300 0.059 0.000 1.156 214 D CA -0.201 53.843 54.000 0.072 0.000 0.874 214 D CB 1.866 42.716 40.800 0.083 0.000 1.034 214 D HN 0.535 nan 8.370 nan 0.000 0.502 215 A N 4.367 127.193 122.820 0.009 0.000 2.172 215 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 215 A C 1.884 179.525 177.584 0.096 0.000 1.154 215 A CA 0.601 52.654 52.037 0.027 0.000 0.701 215 A CB -0.275 18.703 19.000 -0.037 0.000 0.789 215 A HN 0.546 nan 8.150 nan 0.000 0.465 216 N N 0.081 118.844 118.700 0.105 0.000 2.463 216 N HA -0.030 4.710 4.740 -0.000 0.000 0.181 216 N C 0.226 175.907 175.510 0.285 0.000 1.078 216 N CA 0.174 53.339 53.050 0.191 0.000 0.902 216 N CB -0.119 38.441 38.487 0.121 0.000 0.970 216 N HN 0.257 nan 8.380 nan 0.000 0.451 217 R N 0.836 121.442 120.500 0.177 0.000 2.594 217 R HA 0.122 4.462 4.340 -0.000 0.000 0.272 217 R C -1.461 174.868 176.300 0.049 0.000 1.074 217 R CA -1.438 54.714 56.100 0.088 0.000 1.105 217 R CB -0.264 30.077 30.300 0.068 0.000 1.008 217 R HN 0.088 nan 8.270 nan 0.000 0.472 218 P HA -0.063 nan 4.420 nan 0.000 0.214 218 P C 0.935 178.196 177.300 -0.064 0.000 1.162 218 P CA 1.373 64.251 63.100 -0.369 0.000 0.879 218 P CB 0.363 31.845 31.700 -0.363 0.000 0.786 219 R N -1.835 118.654 120.500 -0.018 0.000 2.502 219 R HA 0.235 4.575 4.340 -0.000 0.000 0.174 219 R C 0.321 176.647 176.300 0.043 0.000 1.201 219 R CA -0.107 56.014 56.100 0.035 0.000 1.151 219 R CB 0.466 30.771 30.300 0.010 0.000 1.202 219 R HN -0.134 nan 8.270 nan 0.000 0.509 220 R N 1.086 121.604 120.500 0.030 0.000 2.272 220 R HA 0.248 4.587 4.340 -0.000 0.000 0.334 220 R C 0.316 176.678 176.300 0.102 0.000 1.117 220 R CA 0.173 56.307 56.100 0.056 0.000 0.966 220 R CB 1.467 31.795 30.300 0.047 0.000 1.049 220 R HN 0.367 nan 8.270 nan 0.000 0.477 221 A N 4.289 127.187 122.820 0.131 0.000 2.067 221 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 221 A C 0.546 178.244 177.584 0.190 0.000 1.156 221 A CA 0.260 52.383 52.037 0.143 0.000 0.683 221 A CB -0.005 19.074 19.000 0.131 0.000 0.808 221 A HN 0.632 nan 8.150 nan 0.000 0.455 222 F N 2.086 122.098 119.950 0.102 0.000 2.504 222 F HA 0.415 4.942 4.527 -0.000 0.000 0.369 222 F C 0.711 176.573 175.800 0.103 0.000 1.082 222 F CA -0.230 57.846 58.000 0.127 0.000 1.216 222 F CB 0.492 39.562 39.000 0.117 0.000 1.108 222 F HN 0.330 nan 8.300 nan 0.000 0.554 223 R N 5.685 125.918 120.500 -0.446 0.000 2.548 223 R HA 0.514 4.854 4.340 -0.000 0.000 0.280 223 R C -1.422 174.630 176.300 -0.413 0.000 1.061 223 R CA -1.078 54.855 56.100 -0.279 0.000 0.915 223 R CB 1.320 31.578 30.300 -0.069 0.000 1.210 223 R HN 0.599 nan 8.270 nan 0.000 0.442 224 R N 2.465 122.826 120.500 -0.232 0.000 2.490 224 R HA 0.411 4.751 4.340 -0.000 0.000 0.278 224 R C -0.209 176.054 176.300 -0.061 0.000 1.069 224 R CA -0.393 55.629 56.100 -0.130 0.000 1.080 224 R CB 0.861 31.172 30.300 0.018 0.000 1.030 224 R HN 0.513 nan 8.270 nan 0.000 0.491 225 I N 1.769 122.315 120.570 -0.039 0.000 2.382 225 I HA 0.288 4.458 4.170 -0.000 0.000 0.286 225 I C -0.068 176.048 176.117 -0.001 0.000 1.002 225 I CA -0.432 60.856 61.300 -0.020 0.000 1.135 225 I CB 1.863 39.847 38.000 -0.028 0.000 1.288 225 I HN 0.700 nan 8.210 nan 0.000 0.448 226 T N 1.330 115.887 114.554 0.005 0.000 2.868 226 T HA 0.773 5.123 4.350 -0.000 0.000 0.306 226 T C 0.334 175.040 174.700 0.009 0.000 1.224 226 T CA -0.130 61.978 62.100 0.013 0.000 1.012 226 T CB 1.749 70.631 68.868 0.023 0.000 1.221 226 T HN 1.048 nan 8.240 nan 0.000 0.499 227 G N 2.241 111.047 108.800 0.010 0.000 2.622 227 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.307 227 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.307 227 G C 1.372 176.274 174.900 0.004 0.000 1.226 227 G CA 1.912 47.017 45.100 0.007 0.000 0.997 227 G HN 2.134 nan 8.290 nan 0.000 0.551 228 S N 0.548 116.250 115.700 0.004 0.000 2.382 228 S HA 0.138 4.608 4.470 -0.000 0.000 0.228 228 S C 2.711 177.310 174.600 -0.001 0.000 1.027 228 S CA 2.600 60.801 58.200 0.002 0.000 0.991 228 S CB -0.763 62.439 63.200 0.003 0.000 0.823 228 S HN 2.070 nan 8.310 nan 0.000 0.469 229 A N 1.848 124.668 122.820 0.000 0.000 1.902 229 A HA 0.065 4.385 4.320 -0.000 0.000 0.217 229 A C 2.238 179.817 177.584 -0.008 0.000 1.181 229 A CA 1.590 53.626 52.037 -0.003 0.000 0.623 229 A CB -0.894 18.105 19.000 -0.001 0.000 0.818 229 A HN 0.514 nan 8.150 nan 0.000 0.443 230 L N -0.755 120.464 121.223 -0.007 0.000 2.083 230 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 230 L C 2.357 179.219 176.870 -0.013 0.000 1.083 230 L CA 2.393 57.227 54.840 -0.011 0.000 0.752 230 L CB -0.745 41.311 42.059 -0.005 0.000 0.899 230 L HN 0.397 nan 8.230 nan 0.000 0.433 231 Q N -0.327 119.468 119.800 -0.009 0.000 2.124 231 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 231 Q C 2.237 178.230 176.000 -0.012 0.000 0.977 231 Q CA 1.933 57.730 55.803 -0.009 0.000 0.850 231 Q CB -0.491 28.244 28.738 -0.005 0.000 0.901 231 Q HN 0.624 nan 8.270 nan 0.000 0.429 232 A N -0.405 122.408 122.820 -0.012 0.000 1.902 232 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 232 A C 1.794 179.367 177.584 -0.019 0.000 1.181 232 A CA 1.426 53.455 52.037 -0.013 0.000 0.623 232 A CB -0.602 18.392 19.000 -0.010 0.000 0.818 232 A HN 0.372 nan 8.150 nan 0.000 0.443 233 L N -0.801 120.407 121.223 -0.026 0.000 2.056 233 L HA 0.003 4.343 4.340 -0.000 0.000 0.207 233 L C 1.258 178.106 176.870 -0.037 0.000 1.078 233 L CA 0.750 55.567 54.840 -0.038 0.000 0.749 233 L CB -1.420 40.608 42.059 -0.052 0.000 0.901 233 L HN 0.247 nan 8.230 nan 0.000 0.433 234 L N 0.000 121.205 121.223 -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