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_1 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 0.000 176.306 176.300 0.010 0.000 1.140 9 M CA 0.000 55.301 55.300 0.002 0.000 0.988 9 M CB 0.000 32.601 32.600 0.002 0.000 1.302 10 E N 1.321 121.530 120.200 0.016 0.000 2.110 10 E HA -0.210 4.139 4.350 -0.000 0.000 0.193 10 E C 1.976 178.592 176.600 0.027 0.000 0.988 10 E CA 2.186 58.601 56.400 0.026 0.000 0.804 10 E CB 0.099 29.814 29.700 0.024 0.000 0.745 10 E HN 0.599 nan 8.360 nan 0.000 0.458 11 Q N 0.248 120.059 119.800 0.018 0.000 2.124 11 Q HA -0.058 4.282 4.340 -0.000 0.000 0.202 11 Q C 1.874 177.880 176.000 0.010 0.000 0.977 11 Q CA 1.846 57.658 55.803 0.016 0.000 0.850 11 Q CB -0.549 28.194 28.738 0.009 0.000 0.901 11 Q HN 0.360 nan 8.270 nan 0.000 0.429 12 A N -0.191 122.628 122.820 -0.001 0.000 1.902 12 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 12 A C 1.921 179.485 177.584 -0.034 0.000 1.181 12 A CA 1.821 53.844 52.037 -0.023 0.000 0.623 12 A CB -0.479 18.502 19.000 -0.033 0.000 0.818 12 A HN 0.370 nan 8.150 nan 0.000 0.443 13 M N -0.781 118.817 119.600 -0.003 0.000 2.159 13 M HA -0.075 4.404 4.480 -0.000 0.000 0.263 13 M C 2.134 178.499 176.300 0.108 0.000 1.063 13 M CA 1.598 56.919 55.300 0.036 0.000 1.110 13 M CB -1.298 31.364 32.600 0.104 0.000 1.374 13 M HN 0.580 nan 8.290 nan 0.000 0.411 14 R N 0.449 120.998 120.500 0.083 0.000 2.081 14 R HA -0.148 4.191 4.340 -0.000 0.000 0.235 14 R C 1.940 178.285 176.300 0.075 0.000 1.131 14 R CA 1.567 57.722 56.100 0.092 0.000 0.960 14 R CB 0.007 30.342 30.300 0.059 0.000 0.856 14 R HN 0.453 nan 8.270 nan 0.000 0.436 15 E N -0.342 119.878 120.200 0.033 0.000 2.107 15 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 15 E C 2.183 178.780 176.600 -0.004 0.000 0.982 15 E CA 0.863 57.268 56.400 0.010 0.000 0.809 15 E CB 0.124 29.818 29.700 -0.010 0.000 0.756 15 E HN 0.345 nan 8.360 nan 0.000 0.459 16 R N 0.315 120.792 120.500 -0.039 0.000 2.073 16 R HA -0.088 4.251 4.340 -0.000 0.000 0.234 16 R C 2.576 178.926 176.300 0.083 0.000 1.134 16 R CA 1.362 57.395 56.100 -0.110 0.000 0.952 16 R CB -0.455 29.569 30.300 -0.461 0.000 0.850 16 R HN 0.004 nan 8.270 nan 0.000 0.433 17 S N 0.504 116.388 115.700 0.307 0.000 2.419 17 S HA -0.165 4.304 4.470 -0.000 0.000 0.233 17 S C 1.819 176.456 174.600 0.062 0.000 1.016 17 S CA 1.370 59.814 58.200 0.408 0.000 0.974 17 S CB 0.004 63.492 63.200 0.480 0.000 0.786 17 S HN 0.214 nan 8.310 nan 0.000 0.492 18 E N 0.960 121.187 120.200 0.045 0.000 2.122 18 E HA 0.098 4.448 4.350 -0.000 0.000 0.190 18 E C 1.899 178.467 176.600 -0.054 0.000 0.977 18 E CA 0.658 57.057 56.400 -0.001 0.000 0.820 18 E CB -0.477 29.234 29.700 0.018 0.000 0.770 18 E HN 0.557 nan 8.360 nan 0.000 0.462 19 L N -0.226 120.963 121.223 -0.055 0.000 2.012 19 L HA -0.172 4.167 4.340 -0.000 0.000 0.210 19 L C 2.179 178.980 176.870 -0.114 0.000 1.073 19 L CA 1.813 56.614 54.840 -0.064 0.000 0.748 19 L CB -0.378 41.653 42.059 -0.047 0.000 0.891 19 L HN 0.230 nan 8.230 nan 0.000 0.431 20 A N -0.194 122.492 122.820 -0.224 0.000 1.855 20 A HA -0.248 4.072 4.320 -0.000 0.000 0.215 20 A C 2.438 179.785 177.584 -0.395 0.000 1.191 20 A CA 1.680 53.490 52.037 -0.378 0.000 0.613 20 A CB -0.718 17.819 19.000 -0.772 0.000 0.829 20 A HN 0.500 nan 8.150 nan 0.000 0.442 21 R N 0.064 120.279 120.500 -0.475 0.000 2.103 21 R HA -0.182 4.157 4.340 -0.000 0.000 0.242 21 R C 2.014 178.282 176.300 -0.053 0.000 1.142 21 R CA 2.028 58.035 56.100 -0.155 0.000 0.960 21 R CB -0.265 30.019 30.300 -0.027 0.000 0.858 21 R HN 0.524 nan 8.270 nan 0.000 0.439 22 K N -1.011 119.353 120.400 -0.059 0.000 2.148 22 K HA -0.046 4.274 4.320 -0.000 0.000 0.204 22 K C 1.989 178.580 176.600 -0.014 0.000 1.050 22 K CA 1.122 57.396 56.287 -0.022 0.000 0.942 22 K CB -0.084 32.404 32.500 -0.020 0.000 0.724 22 K HN 0.372 nan 8.250 nan 0.000 0.446 23 G N 1.479 110.262 108.800 -0.029 0.000 2.394 23 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.215 23 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.215 23 G C 1.504 176.416 174.900 0.021 0.000 1.165 23 G CA 0.377 45.474 45.100 -0.006 0.000 0.784 23 G HN 0.110 nan 8.290 nan 0.000 0.535 24 I N 1.503 122.089 120.570 0.026 0.000 2.315 24 I HA -0.092 4.077 4.170 -0.000 0.000 0.248 24 I C 3.180 179.328 176.117 0.051 0.000 1.117 24 I CA 0.909 62.245 61.300 0.060 0.000 1.404 24 I CB -0.276 37.777 38.000 0.088 0.000 1.071 24 I HN 0.199 nan 8.210 nan 0.000 0.419 25 A N 0.665 123.509 122.820 0.039 0.000 2.125 25 A HA -0.189 4.130 4.320 -0.000 0.000 0.219 25 A C 2.405 180.008 177.584 0.031 0.000 1.156 25 A CA 1.321 53.380 52.037 0.036 0.000 0.671 25 A CB -0.652 18.366 19.000 0.030 0.000 0.794 25 A HN 0.391 nan 8.150 nan 0.000 0.459 26 R N -1.107 119.411 120.500 0.030 0.000 2.300 26 R HA 0.344 4.684 4.340 -0.000 0.000 0.199 26 R C 0.726 177.049 176.300 0.038 0.000 0.920 26 R CA 0.565 56.682 56.100 0.028 0.000 1.046 26 R CB -0.058 30.255 30.300 0.022 0.000 0.984 26 R HN 0.472 nan 8.270 nan 0.000 0.493 27 A N 0.871 123.721 122.820 0.050 0.000 2.252 27 A HA 0.368 4.688 4.320 -0.000 0.000 0.305 27 A C -0.553 177.065 177.584 0.057 0.000 1.097 27 A CA -0.532 51.545 52.037 0.067 0.000 0.849 27 A CB 0.631 19.690 19.000 0.098 0.000 1.142 27 A HN 0.188 nan 8.150 nan 0.000 0.499 28 K N 0.404 120.843 120.400 0.065 0.000 2.168 28 K HA 0.393 4.713 4.320 -0.000 0.000 0.258 28 K C -0.150 176.474 176.600 0.040 0.000 1.010 28 K CA -0.059 56.257 56.287 0.049 0.000 0.929 28 K CB 0.695 33.227 32.500 0.053 0.000 0.998 28 K HN 0.600 nan 8.250 nan 0.000 0.479 29 S N 0.546 116.264 115.700 0.029 0.000 2.654 29 S HA 0.491 4.960 4.470 -0.000 0.000 0.283 29 S C -0.616 173.993 174.600 0.016 0.000 1.180 29 S CA -0.893 57.319 58.200 0.020 0.000 1.021 29 S CB 1.363 64.574 63.200 0.018 0.000 1.018 29 S HN 0.297 nan 8.310 nan 0.000 0.532 30 V N 1.768 121.689 119.914 0.012 0.000 2.888 30 V HA 0.669 4.788 4.120 -0.000 0.000 0.309 30 V C -0.684 175.434 176.094 0.039 0.000 1.114 30 V CA -0.876 61.436 62.300 0.021 0.000 0.940 30 V CB 1.772 33.587 31.823 -0.013 0.000 1.021 30 V HN 0.776 nan 8.190 nan 0.000 0.426 31 V N 0.477 120.428 119.914 0.062 0.000 2.823 31 V HA 1.065 5.185 4.120 -0.000 0.000 0.312 31 V C -0.240 175.910 176.094 0.093 0.000 1.072 31 V CA -0.756 61.583 62.300 0.065 0.000 0.937 31 V CB 1.814 33.648 31.823 0.018 0.000 1.013 31 V HN 1.440 nan 8.190 nan 0.000 0.430 32 A N 4.414 127.277 122.820 0.072 0.000 2.343 32 A HA 0.942 5.262 4.320 -0.000 0.000 0.308 32 A C -1.287 176.291 177.584 -0.011 0.000 1.092 32 A CA -0.560 51.451 52.037 -0.043 0.000 0.751 32 A CB 1.294 20.254 19.000 -0.067 0.000 1.203 32 A HN 0.989 nan 8.150 nan 0.000 0.452 33 L N 1.724 122.929 121.223 -0.029 0.000 2.385 33 L HA 0.701 5.040 4.340 -0.000 0.000 0.273 33 L C 0.614 177.576 176.870 0.153 0.000 0.990 33 L CA -0.207 54.700 54.840 0.112 0.000 0.821 33 L CB 1.795 43.959 42.059 0.177 0.000 1.279 33 L HN 0.839 nan 8.230 nan 0.000 0.412 34 A N 2.764 125.707 122.820 0.204 0.000 2.462 34 A HA 0.538 4.857 4.320 -0.000 0.000 0.243 34 A C -0.831 176.955 177.584 0.337 0.000 1.076 34 A CA 0.208 52.365 52.037 0.201 0.000 0.773 34 A CB -0.067 19.043 19.000 0.182 0.000 1.010 34 A HN 0.773 nan 8.150 nan 0.000 0.493 35 Y N -1.681 118.664 120.300 0.074 0.000 2.728 35 Y HA 0.617 5.166 4.550 -0.000 0.000 0.330 35 Y C 0.886 176.796 175.900 0.016 0.000 1.234 35 Y CA -0.362 57.762 58.100 0.039 0.000 1.070 35 Y CB 0.815 39.283 38.460 0.012 0.000 1.300 35 Y HN 0.693 nan 8.280 nan 0.000 0.467 36 A N 0.819 123.629 122.820 -0.015 0.000 1.940 36 A HA 0.021 4.341 4.320 -0.000 0.000 0.219 36 A C 1.847 179.218 177.584 -0.355 0.000 1.176 36 A CA 2.011 53.977 52.037 -0.118 0.000 0.631 36 A CB -1.599 17.419 19.000 0.030 0.000 0.814 36 A HN 1.269 nan 8.150 nan 0.000 0.446 37 G N -2.437 105.876 108.800 -0.811 0.000 3.042 37 G HA2 0.453 4.413 3.960 -0.000 0.000 0.212 37 G HA3 0.453 4.413 3.960 -0.000 0.000 0.212 37 G C 0.718 175.150 174.900 -0.780 0.000 1.166 37 G CA 0.776 45.480 45.100 -0.661 0.000 0.767 37 G HN 1.450 nan 8.290 nan 0.000 0.546 38 G N -1.267 106.886 108.800 -1.077 0.000 2.295 38 G HA2 0.180 4.139 3.960 -0.000 0.000 0.155 38 G HA3 0.180 4.139 3.960 -0.000 0.000 0.155 38 G C -1.454 173.243 174.900 -0.339 0.000 1.307 38 G CA -0.062 44.738 45.100 -0.500 0.000 1.140 38 G HN 0.560 nan 8.290 nan 0.000 0.470 39 V N 1.023 120.911 119.914 -0.043 0.000 2.513 39 V HA 0.712 4.831 4.120 -0.000 0.000 0.299 39 V C -0.397 175.730 176.094 0.054 0.000 1.035 39 V CA -0.569 61.731 62.300 0.000 0.000 0.889 39 V CB 1.412 33.117 31.823 -0.196 0.000 0.988 39 V HN 0.936 nan 8.190 nan 0.000 0.440 40 L N 5.317 126.542 121.223 0.005 0.000 2.307 40 L HA 0.689 5.029 4.340 -0.000 0.000 0.284 40 L C -1.177 175.537 176.870 -0.261 0.000 1.023 40 L CA 0.207 54.981 54.840 -0.109 0.000 0.810 40 L CB 1.060 43.006 42.059 -0.189 0.000 1.231 40 L HN 0.437 nan 8.230 nan 0.000 0.423 41 F N 4.807 124.791 119.950 0.056 0.000 2.427 41 F HA 0.670 5.196 4.527 -0.001 0.000 0.346 41 F C -0.221 175.591 175.800 0.019 0.000 1.120 41 F CA -0.644 57.388 58.000 0.053 0.000 1.033 41 F CB 1.935 40.994 39.000 0.098 0.000 1.126 41 F HN 0.143 nan 8.300 nan 0.000 0.462 42 V N 2.845 122.870 119.914 0.185 0.000 2.525 42 V HA 0.845 4.965 4.120 -0.000 0.000 0.299 42 V C -0.593 175.554 176.094 0.087 0.000 1.034 42 V CA -0.886 61.474 62.300 0.100 0.000 0.863 42 V CB 1.488 33.333 31.823 0.037 0.000 0.999 42 V HN 0.893 nan 8.190 nan 0.000 0.423 43 A N 3.110 125.973 122.820 0.073 0.000 2.414 43 A HA 0.742 5.062 4.320 -0.000 0.000 0.306 43 A C -0.368 177.241 177.584 0.042 0.000 1.054 43 A CA -0.682 51.386 52.037 0.051 0.000 0.724 43 A CB 1.117 20.144 19.000 0.045 0.000 1.267 43 A HN 0.804 nan 8.150 nan 0.000 0.418 44 E N 1.551 121.771 120.200 0.034 0.000 2.292 44 E HA 0.113 4.463 4.350 -0.000 0.000 0.265 44 E C -0.813 175.812 176.600 0.042 0.000 1.093 44 E CA 0.233 56.652 56.400 0.032 0.000 0.922 44 E CB 0.282 29.998 29.700 0.027 0.000 1.001 44 E HN 0.442 nan 8.360 nan 0.000 0.444 45 N N 4.832 123.556 118.700 0.040 0.000 2.599 45 N HA 0.176 4.916 4.740 -0.000 0.000 0.283 45 N C -2.507 173.021 175.510 0.030 0.000 1.160 45 N CA -1.807 51.270 53.050 0.046 0.000 0.869 45 N CB 1.499 40.024 38.487 0.064 0.000 1.448 45 N HN 0.059 nan 8.380 nan 0.000 0.535 46 P HA -0.009 nan 4.420 nan 0.000 0.218 46 P C 0.402 177.703 177.300 0.003 0.000 1.152 46 P CA 0.544 63.650 63.100 0.009 0.000 0.826 46 P CB 0.243 31.945 31.700 0.003 0.000 0.790 47 S N 0.129 115.827 115.700 -0.003 0.000 2.573 47 S HA 0.016 4.486 4.470 -0.000 0.000 0.277 47 S C 1.408 176.008 174.600 0.001 0.000 1.346 47 S CA -0.261 57.929 58.200 -0.018 0.000 1.034 47 S CB 0.368 63.538 63.200 -0.051 0.000 0.879 47 S HN 0.090 nan 8.310 nan 0.000 0.528 48 R N 1.635 122.133 120.500 -0.003 0.000 2.225 48 R HA 0.155 4.494 4.340 -0.000 0.000 0.194 48 R C 1.762 178.073 176.300 0.018 0.000 0.957 48 R CA 0.797 56.903 56.100 0.011 0.000 1.042 48 R CB -0.351 29.953 30.300 0.007 0.000 1.004 48 R HN 0.638 nan 8.270 nan 0.000 0.509 49 S N 0.927 116.628 115.700 0.003 0.000 2.514 49 S HA 0.259 4.729 4.470 -0.000 0.000 0.223 49 S C 0.835 175.445 174.600 0.017 0.000 1.046 49 S CA -0.501 57.707 58.200 0.013 0.000 0.914 49 S CB 0.016 63.217 63.200 0.001 0.000 0.807 49 S HN 0.030 nan 8.310 nan 0.000 0.497 50 L N 2.428 123.627 121.223 -0.040 0.000 2.367 50 L HA 0.396 4.736 4.340 -0.000 0.000 0.275 50 L C -0.139 176.786 176.870 0.092 0.000 1.129 50 L CA -0.054 54.733 54.840 -0.088 0.000 0.839 50 L CB 0.596 42.414 42.059 -0.401 0.000 1.133 50 L HN 0.271 nan 8.230 nan 0.000 0.453 51 Q N 2.525 122.500 119.800 0.292 0.000 2.365 51 Q HA 0.314 4.654 4.340 -0.000 0.000 0.269 51 Q C -0.268 176.007 176.000 0.458 0.000 1.061 51 Q CA -0.749 55.238 55.803 0.306 0.000 0.816 51 Q CB 2.350 31.227 28.738 0.232 0.000 1.325 51 Q HN 0.514 nan 8.270 nan 0.000 0.446 52 K N 0.835 121.412 120.400 0.294 0.000 2.374 52 K HA 0.357 4.677 4.320 -0.000 0.000 0.202 52 K C 0.040 176.649 176.600 0.014 0.000 1.040 52 K CA 0.089 56.456 56.287 0.133 0.000 1.085 52 K CB 0.758 33.232 32.500 -0.042 0.000 0.873 52 K HN 0.356 nan 8.250 nan 0.000 0.539 53 I N 0.862 121.486 120.570 0.089 0.000 2.569 53 I HA 0.320 4.489 4.170 -0.000 0.000 0.296 53 I C -0.717 175.462 176.117 0.104 0.000 1.028 53 I CA -0.955 60.358 61.300 0.021 0.000 1.082 53 I CB 2.154 40.166 38.000 0.020 0.000 1.264 53 I HN 0.004 nan 8.210 nan 0.000 0.429 54 S N 3.592 119.267 115.700 -0.043 0.000 2.552 54 S HA 0.247 4.716 4.470 -0.000 0.000 0.272 54 S C -1.249 172.842 174.600 -0.849 0.000 1.150 54 S CA -0.736 57.242 58.200 -0.370 0.000 0.849 54 S CB 1.719 64.801 63.200 -0.195 0.000 1.113 54 S HN 0.690 nan 8.310 nan 0.000 0.458 55 E N 2.425 121.814 120.200 -1.352 0.000 2.373 55 E HA 0.318 4.668 4.350 -0.000 0.000 0.267 55 E C 0.160 176.579 176.600 -0.302 0.000 1.032 55 E CA -0.219 55.650 56.400 -0.885 0.000 0.889 55 E CB 0.559 29.849 29.700 -0.683 0.000 0.984 55 E HN 0.657 nan 8.360 nan 0.000 0.425 56 L N 3.412 124.598 121.223 -0.061 0.000 2.519 56 L HA 0.258 4.598 4.340 -0.000 0.000 0.194 56 L C 0.090 177.091 176.870 0.219 0.000 1.072 56 L CA 0.004 54.891 54.840 0.077 0.000 0.845 56 L CB 0.366 42.529 42.059 0.175 0.000 1.138 56 L HN 0.587 nan 8.230 nan 0.000 0.487 57 Y N -0.770 119.561 120.300 0.051 0.000 2.840 57 Y HA 0.142 4.691 4.550 -0.000 0.000 0.324 57 Y C 0.384 176.338 175.900 0.090 0.000 1.378 57 Y CA -1.068 57.074 58.100 0.070 0.000 1.077 57 Y CB 0.729 39.244 38.460 0.092 0.000 1.361 57 Y HN -0.089 nan 8.280 nan 0.000 0.459 58 D N 0.257 120.581 120.400 -0.128 0.000 2.160 58 D HA -0.195 4.445 4.640 -0.000 0.000 0.189 58 D C 1.071 177.419 176.300 0.080 0.000 1.003 58 D CA 1.915 55.891 54.000 -0.039 0.000 0.846 58 D CB 0.122 40.919 40.800 -0.005 0.000 0.949 58 D HN 0.365 nan 8.370 nan 0.000 0.446 59 R N -0.272 120.293 120.500 0.107 0.000 2.509 59 R HA 0.248 4.588 4.340 -0.000 0.000 0.300 59 R C -0.427 175.964 176.300 0.152 0.000 0.985 59 R CA -0.027 56.104 56.100 0.053 0.000 1.092 59 R CB 1.381 31.574 30.300 -0.180 0.000 1.237 59 R HN 0.045 nan 8.270 nan 0.000 0.546 60 V N 0.142 120.192 119.914 0.227 0.000 2.540 60 V HA 0.678 4.798 4.120 -0.000 0.000 0.302 60 V C 0.397 176.667 176.094 0.293 0.000 1.035 60 V CA -0.925 61.535 62.300 0.267 0.000 0.873 60 V CB 1.905 33.887 31.823 0.266 0.000 0.992 60 V HN 0.264 nan 8.190 nan 0.000 0.428 61 G N 2.349 111.372 108.800 0.372 0.000 2.600 61 G HA2 0.801 4.761 3.960 -0.000 0.000 0.303 61 G HA3 0.801 4.761 3.960 -0.000 0.000 0.303 61 G C -1.838 173.237 174.900 0.292 0.000 1.253 61 G CA -0.647 44.667 45.100 0.356 0.000 0.974 61 G HN 0.609 nan 8.290 nan 0.000 0.483 62 F N 0.276 120.110 119.950 -0.192 0.000 2.581 62 F HA 0.740 5.267 4.527 -0.001 0.000 0.311 62 F C -0.430 175.107 175.800 -0.440 0.000 1.113 62 F CA -0.706 57.177 58.000 -0.194 0.000 0.935 62 F CB 2.049 40.983 39.000 -0.111 0.000 1.232 62 F HN 0.803 nan 8.300 nan 0.000 0.445 63 A N 3.879 126.175 122.820 -0.873 0.000 2.515 63 A HA 0.987 5.307 4.320 -0.000 0.000 0.298 63 A C -1.779 175.219 177.584 -0.977 0.000 1.059 63 A CA -0.214 51.386 52.037 -0.729 0.000 0.698 63 A CB 1.489 20.294 19.000 -0.324 0.000 1.289 63 A HN 1.656 nan 8.150 nan 0.000 0.404 64 A N 0.111 122.438 122.820 -0.821 0.000 2.539 64 A HA 0.962 5.282 4.320 -0.000 0.000 0.296 64 A C -0.424 176.729 177.584 -0.718 0.000 1.073 64 A CA 0.027 51.548 52.037 -0.860 0.000 0.700 64 A CB 1.417 19.764 19.000 -1.088 0.000 1.296 64 A HN 2.528 nan 8.150 nan 0.000 0.405 65 A N 0.078 122.663 122.820 -0.393 0.000 2.413 65 A HA 1.021 5.341 4.320 -0.000 0.000 0.307 65 A C 0.470 178.118 177.584 0.106 0.000 1.087 65 A CA 0.248 52.206 52.037 -0.132 0.000 0.750 65 A CB 1.220 20.192 19.000 -0.048 0.000 1.296 65 A HN 2.894 nan 8.150 nan 0.000 0.423 66 G N 0.505 109.463 108.800 0.263 0.000 2.295 66 G HA2 0.020 3.979 3.960 -0.000 0.000 0.195 66 G HA3 0.020 3.979 3.960 -0.000 0.000 0.195 66 G C -0.395 174.702 174.900 0.327 0.000 1.269 66 G CA -0.213 45.055 45.100 0.280 0.000 1.170 66 G HN 0.861 nan 8.290 nan 0.000 0.511 67 K N 0.591 121.081 120.400 0.151 0.000 2.349 67 K HA 0.433 4.752 4.320 -0.000 0.000 0.289 67 K C 1.224 177.612 176.600 -0.354 0.000 1.064 67 K CA -0.224 56.042 56.287 -0.035 0.000 0.947 67 K CB 0.298 32.739 32.500 -0.098 0.000 1.007 67 K HN 0.441 nan 8.250 nan 0.000 0.478 68 F N 5.414 125.019 119.950 -0.576 0.000 2.069 68 F HA -0.290 4.237 4.527 -0.000 0.000 0.298 68 F C 1.717 176.973 175.800 -0.906 0.000 1.113 68 F CA 2.516 59.828 58.000 -1.147 0.000 1.214 68 F CB -0.338 38.367 39.000 -0.491 0.000 0.978 68 F HN 0.826 nan 8.300 nan 0.000 0.474 69 N N -0.479 117.951 118.700 -0.449 0.000 2.192 69 N HA -0.236 4.504 4.740 -0.000 0.000 0.188 69 N C 1.484 176.689 175.510 -0.508 0.000 1.013 69 N CA 1.863 54.662 53.050 -0.419 0.000 0.863 69 N CB -0.629 37.764 38.487 -0.157 0.000 0.990 69 N HN 0.541 nan 8.380 nan 0.000 0.430 70 E N -0.276 119.581 120.200 -0.571 0.000 2.051 70 E HA -0.102 4.248 4.350 -0.000 0.000 0.189 70 E C 1.603 178.033 176.600 -0.282 0.000 0.979 70 E CA 1.243 57.243 56.400 -0.666 0.000 0.803 70 E CB -0.229 28.869 29.700 -1.003 0.000 0.761 70 E HN 0.678 nan 8.360 nan 0.000 0.451 71 F N 0.971 120.823 119.950 -0.163 0.000 2.407 71 F HA 0.069 4.596 4.527 -0.001 0.000 0.299 71 F C 1.575 177.332 175.800 -0.072 0.000 1.097 71 F CA 0.874 58.870 58.000 -0.006 0.000 1.422 71 F CB -0.617 38.419 39.000 0.061 0.000 1.067 71 F HN -0.122 nan 8.300 nan 0.000 0.539 72 D N 0.573 120.754 120.400 -0.365 0.000 2.117 72 D HA -0.190 4.450 4.640 -0.000 0.000 0.198 72 D C 1.977 178.165 176.300 -0.186 0.000 0.982 72 D CA 1.351 55.125 54.000 -0.376 0.000 0.828 72 D CB -0.282 39.971 40.800 -0.911 0.000 0.967 72 D HN 0.141 nan 8.370 nan 0.000 0.464 73 N N -0.006 118.612 118.700 -0.137 0.000 2.061 73 N HA -0.155 4.585 4.740 -0.000 0.000 0.193 73 N C 2.005 177.567 175.510 0.086 0.000 1.030 73 N CA 0.888 53.942 53.050 0.008 0.000 0.856 73 N CB -0.302 38.251 38.487 0.109 0.000 1.023 73 N HN 0.320 nan 8.380 nan 0.000 0.424 74 L N 0.748 122.077 121.223 0.177 0.000 2.093 74 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 74 L C 2.687 179.665 176.870 0.180 0.000 1.085 74 L CA 0.749 55.756 54.840 0.279 0.000 0.755 74 L CB -0.314 41.947 42.059 0.336 0.000 0.904 74 L HN 0.169 nan 8.230 nan 0.000 0.435 75 R N 0.531 120.945 120.500 -0.143 0.000 2.080 75 R HA -0.179 4.161 4.340 -0.000 0.000 0.236 75 R C 2.484 178.635 176.300 -0.248 0.000 1.137 75 R CA 1.622 57.356 56.100 -0.609 0.000 0.943 75 R CB -0.082 29.776 30.300 -0.737 0.000 0.846 75 R HN 0.267 nan 8.270 nan 0.000 0.431 76 R N -0.760 119.662 120.500 -0.129 0.000 2.096 76 R HA -0.067 4.273 4.340 -0.000 0.000 0.235 76 R C 2.389 178.683 176.300 -0.009 0.000 1.127 76 R CA 1.277 57.338 56.100 -0.064 0.000 0.968 76 R CB -0.496 29.777 30.300 -0.044 0.000 0.861 76 R HN 0.401 nan 8.270 nan 0.000 0.440 77 G N 0.215 109.034 108.800 0.032 0.000 2.422 77 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.218 77 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.218 77 G C 1.484 176.404 174.900 0.034 0.000 1.146 77 G CA 0.846 45.976 45.100 0.050 0.000 0.769 77 G HN 0.456 nan 8.290 nan 0.000 0.547 78 G N 1.007 109.827 108.800 0.033 0.000 2.421 78 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.216 78 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.216 78 G C 1.775 176.710 174.900 0.058 0.000 1.171 78 G CA 0.773 45.854 45.100 -0.032 0.000 0.775 78 G HN 0.434 nan 8.290 nan 0.000 0.543 79 I N 0.301 120.890 120.570 0.031 0.000 2.226 79 I HA -0.205 3.964 4.170 -0.000 0.000 0.245 79 I C 2.835 178.990 176.117 0.064 0.000 1.100 79 I CA 1.485 62.813 61.300 0.047 0.000 1.374 79 I CB -0.173 37.823 38.000 -0.006 0.000 1.057 79 I HN 0.201 nan 8.210 nan 0.000 0.413 80 Q N 1.025 120.855 119.800 0.050 0.000 2.061 80 Q HA -0.269 4.070 4.340 -0.000 0.000 0.204 80 Q C 2.087 178.121 176.000 0.056 0.000 0.984 80 Q CA 2.086 57.916 55.803 0.044 0.000 0.846 80 Q CB -0.597 28.166 28.738 0.041 0.000 0.902 80 Q HN 0.485 nan 8.270 nan 0.000 0.421 81 F N 0.222 120.133 119.950 -0.064 0.000 2.075 81 F HA -0.147 4.379 4.527 -0.001 0.000 0.297 81 F C 1.977 177.722 175.800 -0.091 0.000 1.113 81 F CA 1.854 59.803 58.000 -0.084 0.000 1.218 81 F CB -0.784 38.129 39.000 -0.145 0.000 0.984 81 F HN 0.166 nan 8.300 nan 0.000 0.472 82 A N 0.147 122.989 122.820 0.038 0.000 1.865 82 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 82 A C 1.973 179.412 177.584 -0.242 0.000 1.191 82 A CA 2.165 54.093 52.037 -0.181 0.000 0.623 82 A CB -1.184 17.782 19.000 -0.056 0.000 0.826 82 A HN 0.481 nan 8.150 nan 0.000 0.444 83 D N -0.856 119.554 120.400 0.016 0.000 2.144 83 D HA -0.074 4.565 4.640 -0.000 0.000 0.199 83 D C 2.021 178.347 176.300 0.043 0.000 0.984 83 D CA 1.717 55.799 54.000 0.137 0.000 0.834 83 D CB -0.584 40.290 40.800 0.123 0.000 0.955 83 D HN 0.416 nan 8.370 nan 0.000 0.465 84 T N 0.879 115.396 114.554 -0.062 0.000 2.737 84 T HA -0.091 4.259 4.350 -0.000 0.000 0.265 84 T C 1.935 176.581 174.700 -0.091 0.000 1.038 84 T CA 0.726 62.785 62.100 -0.068 0.000 1.144 84 T CB 0.163 68.959 68.868 -0.121 0.000 0.866 84 T HN -0.005 nan 8.240 nan 0.000 0.434 85 R N 0.862 121.200 120.500 -0.269 0.000 2.073 85 R HA 0.021 4.361 4.340 -0.000 0.000 0.234 85 R C 2.796 179.097 176.300 0.001 0.000 1.134 85 R CA 1.528 57.521 56.100 -0.179 0.000 0.952 85 R CB -1.407 28.630 30.300 -0.439 0.000 0.850 85 R HN 0.501 nan 8.270 nan 0.000 0.433 86 G N -0.554 108.206 108.800 -0.065 0.000 2.422 86 G HA2 -0.309 3.650 3.960 -0.000 0.000 0.218 86 G HA3 -0.309 3.650 3.960 -0.000 0.000 0.218 86 G C 1.442 176.432 174.900 0.149 0.000 1.146 86 G CA 0.629 45.777 45.100 0.079 0.000 0.769 86 G HN 0.374 nan 8.290 nan 0.000 0.547 87 Y N 1.673 121.979 120.300 0.011 0.000 2.286 87 Y HA 0.248 4.798 4.550 -0.001 0.000 0.293 87 Y C 2.807 178.654 175.900 -0.090 0.000 1.124 87 Y CA 0.971 59.060 58.100 -0.018 0.000 1.178 87 Y CB -0.184 38.261 38.460 -0.025 0.000 1.010 87 Y HN 0.219 nan 8.280 nan 0.000 0.536 88 A N -1.243 121.482 122.820 -0.159 0.000 2.014 88 A HA -0.009 4.310 4.320 -0.000 0.000 0.218 88 A C 0.997 178.159 177.584 -0.703 0.000 1.163 88 A CA 1.314 53.079 52.037 -0.453 0.000 0.652 88 A CB -0.615 18.106 19.000 -0.466 0.000 0.808 88 A HN 0.551 nan 8.150 nan 0.000 0.449 89 Y N -1.544 118.683 120.300 -0.121 0.000 2.710 89 Y HA 0.504 5.053 4.550 -0.001 0.000 0.117 89 Y C 0.375 176.228 175.900 -0.079 0.000 0.875 89 Y CA -0.117 57.925 58.100 -0.097 0.000 1.795 89 Y CB 0.033 38.445 38.460 -0.081 0.000 1.154 89 Y HN 0.239 nan 8.280 nan 0.000 0.308 90 D N -1.866 118.630 120.400 0.160 0.000 2.583 90 D HA 0.341 4.981 4.640 -0.000 0.000 0.248 90 D C 0.295 176.675 176.300 0.134 0.000 1.209 90 D CA -0.529 53.529 54.000 0.097 0.000 0.848 90 D CB 1.406 42.246 40.800 0.066 0.000 1.431 90 D HN 0.130 nan 8.370 nan 0.000 0.436 91 R N 0.315 120.926 120.500 0.185 0.000 2.103 91 R HA -0.072 4.267 4.340 -0.000 0.000 0.242 91 R C 1.570 178.046 176.300 0.292 0.000 1.142 91 R CA 0.832 57.137 56.100 0.342 0.000 0.960 91 R CB -0.146 30.345 30.300 0.318 0.000 0.858 91 R HN 0.278 nan 8.270 nan 0.000 0.439 92 R N 0.980 121.576 120.500 0.160 0.000 2.293 92 R HA -0.072 4.268 4.340 -0.000 0.000 0.219 92 R C 0.898 177.244 176.300 0.076 0.000 1.091 92 R CA 0.921 57.070 56.100 0.082 0.000 1.004 92 R CB -0.244 30.026 30.300 -0.050 0.000 0.865 92 R HN 0.382 nan 8.270 nan 0.000 0.469 93 D N -0.096 120.340 120.400 0.059 0.000 2.348 93 D HA 0.001 4.640 4.640 -0.000 0.000 0.211 93 D C 0.153 176.435 176.300 -0.030 0.000 0.998 93 D CA 0.239 54.237 54.000 -0.003 0.000 0.873 93 D CB 0.598 41.376 40.800 -0.036 0.000 0.925 93 D HN -0.097 nan 8.370 nan 0.000 0.524 94 V N 1.959 121.858 119.914 -0.025 0.000 2.488 94 V HA 0.230 4.350 4.120 -0.000 0.000 0.277 94 V C 0.733 176.851 176.094 0.040 0.000 1.046 94 V CA -0.042 62.196 62.300 -0.103 0.000 0.986 94 V CB 1.211 32.751 31.823 -0.471 0.000 0.989 94 V HN 0.144 nan 8.190 nan 0.000 0.475 95 T N 1.175 115.755 114.554 0.043 0.000 2.906 95 T HA 0.564 4.914 4.350 -0.000 0.000 0.295 95 T C 1.138 175.886 174.700 0.080 0.000 1.075 95 T CA -0.001 62.153 62.100 0.090 0.000 1.005 95 T CB 1.849 70.761 68.868 0.074 0.000 1.136 95 T HN 0.626 nan 8.240 nan 0.000 0.498 96 G N 0.338 109.215 108.800 0.128 0.000 2.418 96 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.217 96 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.217 96 G C 1.435 176.292 174.900 -0.072 0.000 1.158 96 G CA 0.656 45.843 45.100 0.145 0.000 0.771 96 G HN 0.834 nan 8.290 nan 0.000 0.545 97 R N -0.037 120.381 120.500 -0.136 0.000 2.083 97 R HA -0.129 4.210 4.340 -0.000 0.000 0.237 97 R C 2.638 178.751 176.300 -0.312 0.000 1.137 97 R CA 1.978 57.812 56.100 -0.444 0.000 0.951 97 R CB -0.383 29.826 30.300 -0.152 0.000 0.851 97 R HN 0.489 nan 8.270 nan 0.000 0.434 98 Q N 0.208 119.923 119.800 -0.142 0.000 2.061 98 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 98 Q C 2.230 178.119 176.000 -0.185 0.000 0.984 98 Q CA 1.863 57.608 55.803 -0.097 0.000 0.846 98 Q CB -0.074 28.678 28.738 0.024 0.000 0.902 98 Q HN 0.350 nan 8.270 nan 0.000 0.421 99 L N -0.233 120.903 121.223 -0.146 0.000 2.017 99 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 99 L C 2.456 179.192 176.870 -0.223 0.000 1.073 99 L CA 1.267 55.964 54.840 -0.238 0.000 0.745 99 L CB -0.544 41.496 42.059 -0.033 0.000 0.894 99 L HN 0.274 nan 8.230 nan 0.000 0.432 100 A N -0.123 122.609 122.820 -0.147 0.000 1.883 100 A HA -0.288 4.031 4.320 -0.000 0.000 0.217 100 A C 2.181 179.679 177.584 -0.142 0.000 1.186 100 A CA 2.175 54.149 52.037 -0.106 0.000 0.624 100 A CB -0.805 17.940 19.000 -0.425 0.000 0.822 100 A HN 0.499 nan 8.150 nan 0.000 0.444 101 N N 0.128 118.684 118.700 -0.240 0.000 2.104 101 N HA -0.134 4.605 4.740 -0.000 0.000 0.190 101 N C 1.710 177.090 175.510 -0.216 0.000 1.024 101 N CA 1.756 54.687 53.050 -0.199 0.000 0.853 101 N CB -0.496 37.876 38.487 -0.192 0.000 1.008 101 N HN 0.211 nan 8.380 nan 0.000 0.424 102 V N 0.240 119.936 119.914 -0.364 0.000 2.453 102 V HA -0.174 3.945 4.120 -0.000 0.000 0.247 102 V C 1.585 177.476 176.094 -0.338 0.000 1.048 102 V CA 1.297 63.303 62.300 -0.490 0.000 1.049 102 V CB -0.580 30.621 31.823 -1.037 0.000 0.672 102 V HN 0.252 nan 8.190 nan 0.000 0.457 103 Y N 0.620 120.803 120.300 -0.194 0.000 2.200 103 Y HA -0.099 4.451 4.550 -0.000 0.000 0.290 103 Y C 2.501 178.351 175.900 -0.083 0.000 1.137 103 Y CA 1.145 59.187 58.100 -0.097 0.000 1.163 103 Y CB -1.179 37.264 38.460 -0.029 0.000 0.988 103 Y HN 0.287 nan 8.280 nan 0.000 0.518 104 A N -0.108 122.744 122.820 0.054 0.000 1.865 104 A HA -0.315 4.005 4.320 -0.000 0.000 0.217 104 A C 2.260 179.831 177.584 -0.023 0.000 1.191 104 A CA 2.061 54.096 52.037 -0.004 0.000 0.623 104 A CB -0.973 18.003 19.000 -0.041 0.000 0.826 104 A HN 0.546 nan 8.150 nan 0.000 0.444 105 Q N -0.937 118.832 119.800 -0.052 0.000 2.084 105 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 105 Q C 2.003 177.982 176.000 -0.035 0.000 0.978 105 Q CA 2.142 57.914 55.803 -0.052 0.000 0.844 105 Q CB -0.327 28.362 28.738 -0.082 0.000 0.898 105 Q HN 0.594 nan 8.270 nan 0.000 0.426 106 T N 1.367 115.901 114.554 -0.034 0.000 2.701 106 T HA -0.094 4.256 4.350 -0.000 0.000 0.263 106 T C 1.825 176.520 174.700 -0.008 0.000 1.040 106 T CA 1.209 63.297 62.100 -0.020 0.000 1.147 106 T CB -0.202 68.669 68.868 0.005 0.000 0.865 106 T HN 0.236 nan 8.240 nan 0.000 0.426 107 L N 0.647 121.889 121.223 0.031 0.000 2.141 107 L HA 0.006 4.345 4.340 -0.000 0.000 0.209 107 L C 2.925 179.834 176.870 0.065 0.000 1.094 107 L CA 1.129 55.993 54.840 0.040 0.000 0.763 107 L CB -0.826 41.273 42.059 0.066 0.000 0.908 107 L HN 0.371 nan 8.230 nan 0.000 0.437 108 G N -0.876 107.945 108.800 0.035 0.000 2.446 108 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.217 108 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.217 108 G C 1.559 176.518 174.900 0.097 0.000 1.168 108 G CA 1.336 46.471 45.100 0.059 0.000 0.771 108 G HN 0.273 nan 8.290 nan 0.000 0.551 109 T N 1.293 115.871 114.554 0.040 0.000 2.708 109 T HA -0.052 4.298 4.350 -0.000 0.000 0.266 109 T C 2.401 177.110 174.700 0.015 0.000 1.037 109 T CA 1.035 63.148 62.100 0.021 0.000 1.146 109 T CB -0.175 68.686 68.868 -0.011 0.000 0.865 109 T HN 0.239 nan 8.240 nan 0.000 0.435 110 I N 0.287 120.846 120.570 -0.019 0.000 2.208 110 I HA -0.155 4.015 4.170 -0.000 0.000 0.245 110 I C 2.107 178.246 176.117 0.037 0.000 1.097 110 I CA 1.339 62.593 61.300 -0.078 0.000 1.363 110 I CB -0.356 37.476 38.000 -0.280 0.000 1.051 110 I HN 0.158 nan 8.210 nan 0.000 0.413 111 F N 1.659 121.603 119.950 -0.010 0.000 2.171 111 F HA -0.241 4.285 4.527 -0.001 0.000 0.300 111 F C 2.605 178.428 175.800 0.039 0.000 1.090 111 F CA 1.952 59.984 58.000 0.053 0.000 1.293 111 F CB -0.273 38.785 39.000 0.096 0.000 1.013 111 F HN 0.121 nan 8.300 nan 0.000 0.486 112 T N -4.091 110.497 114.554 0.056 0.000 3.022 112 T HA 0.176 4.525 4.350 -0.000 0.000 0.250 112 T C 1.336 176.005 174.700 -0.052 0.000 1.060 112 T CA 0.606 62.686 62.100 -0.032 0.000 1.013 112 T CB 0.036 68.950 68.868 0.077 0.000 0.982 112 T HN 0.406 nan 8.240 nan 0.000 0.508 113 E N -0.065 120.113 120.200 -0.037 0.000 2.441 113 E HA 0.214 4.564 4.350 -0.000 0.000 0.212 113 E C 0.490 177.068 176.600 -0.037 0.000 0.840 113 E CA -0.253 56.127 56.400 -0.033 0.000 1.143 113 E CB 0.498 30.188 29.700 -0.017 0.000 1.153 113 E HN 0.330 nan 8.360 nan 0.000 0.539 114 Q N 0.540 120.315 119.800 -0.042 0.000 2.492 114 Q HA 0.176 4.515 4.340 -0.000 0.000 0.238 114 Q C 0.871 176.857 176.000 -0.023 0.000 1.045 114 Q CA 0.521 56.310 55.803 -0.024 0.000 0.934 114 Q CB 1.032 29.761 28.738 -0.016 0.000 1.276 114 Q HN 0.163 nan 8.270 nan 0.000 0.521 115 A N 2.752 125.572 122.820 0.000 0.000 1.933 115 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 115 A C 0.484 178.061 177.584 -0.011 0.000 1.175 115 A CA 1.488 53.522 52.037 -0.006 0.000 0.628 115 A CB -0.079 18.925 19.000 0.007 0.000 0.814 115 A HN 0.531 nan 8.150 nan 0.000 0.444 116 K N -0.283 120.129 120.400 0.020 0.000 2.422 116 K HA 0.481 4.800 4.320 -0.000 0.000 0.251 116 K C -3.229 173.417 176.600 0.077 0.000 0.933 116 K CA -2.464 53.837 56.287 0.023 0.000 0.798 116 K CB 1.901 34.423 32.500 0.037 0.000 1.238 116 K HN -0.091 nan 8.250 nan 0.000 0.428 117 P HA 0.004 nan 4.420 nan 0.000 0.269 117 P C -1.072 176.422 177.300 0.322 0.000 1.215 117 P CA -0.137 63.058 63.100 0.158 0.000 0.780 117 P CB 0.195 31.977 31.700 0.136 0.000 0.898 118 Y N 0.829 121.215 120.300 0.144 0.000 2.402 118 Y HA 0.065 4.615 4.550 -0.000 0.000 0.333 118 Y C 1.127 177.106 175.900 0.131 0.000 1.076 118 Y CA -0.227 57.946 58.100 0.122 0.000 1.299 118 Y CB -0.144 38.397 38.460 0.136 0.000 1.197 118 Y HN 0.392 nan 8.280 nan 0.000 0.517 119 E N 3.493 123.778 120.200 0.142 0.000 1.979 119 E HA 0.350 4.700 4.350 -0.000 0.000 0.285 119 E C -0.696 175.990 176.600 0.144 0.000 1.188 119 E CA -0.351 56.106 56.400 0.095 0.000 1.214 119 E CB 0.047 29.763 29.700 0.026 0.000 1.210 119 E HN 0.377 nan 8.360 nan 0.000 0.477 120 V N -1.465 118.583 119.914 0.223 0.000 3.114 120 V HA 0.594 4.714 4.120 -0.000 0.000 0.308 120 V C -0.914 175.288 176.094 0.180 0.000 1.168 120 V CA -1.020 61.414 62.300 0.223 0.000 1.015 120 V CB 2.481 34.469 31.823 0.275 0.000 1.050 120 V HN 0.307 nan 8.190 nan 0.000 0.433 121 E N 1.595 121.841 120.200 0.077 0.000 2.275 121 E HA 0.729 5.078 4.350 -0.000 0.000 0.270 121 E C -1.798 174.718 176.600 -0.140 0.000 0.882 121 E CA -0.711 55.689 56.400 -0.000 0.000 0.758 121 E CB 2.168 31.878 29.700 0.017 0.000 1.195 121 E HN 0.835 nan 8.360 nan 0.000 0.419 122 L N 2.482 123.593 121.223 -0.187 0.000 2.354 122 L HA 0.653 4.993 4.340 -0.000 0.000 0.269 122 L C -0.716 175.991 176.870 -0.271 0.000 1.005 122 L CA -1.219 53.400 54.840 -0.368 0.000 0.819 122 L CB 1.993 43.757 42.059 -0.492 0.000 1.311 122 L HN 0.562 nan 8.230 nan 0.000 0.423 123 C N 2.708 121.805 119.300 -0.339 0.000 2.345 123 C HA 0.772 5.232 4.460 -0.000 0.000 0.323 123 C C -0.270 174.696 174.990 -0.041 0.000 1.276 123 C CA -0.329 58.625 59.018 -0.106 0.000 1.543 123 C CB 1.007 28.753 27.740 0.009 0.000 2.211 123 C HN 0.566 nan 8.230 nan 0.000 0.493 124 V N 5.902 125.904 119.914 0.146 0.000 2.417 124 V HA 0.809 4.928 4.120 -0.000 0.000 0.291 124 V C 0.509 176.815 176.094 0.353 0.000 1.024 124 V CA -0.027 62.444 62.300 0.285 0.000 0.861 124 V CB 1.332 33.353 31.823 0.330 0.000 0.985 124 V HN 1.151 nan 8.190 nan 0.000 0.436 125 A N 4.190 127.242 122.820 0.387 0.000 2.413 125 A HA 0.911 5.231 4.320 -0.000 0.000 0.307 125 A C -0.713 177.044 177.584 0.287 0.000 1.087 125 A CA -0.625 51.596 52.037 0.307 0.000 0.750 125 A CB 1.788 20.952 19.000 0.273 0.000 1.296 125 A HN 0.815 nan 8.150 nan 0.000 0.423 126 E N 0.574 120.891 120.200 0.195 0.000 2.292 126 E HA 0.574 4.924 4.350 -0.000 0.000 0.272 126 E C -1.159 175.489 176.600 0.081 0.000 0.881 126 E CA -0.698 55.797 56.400 0.159 0.000 0.754 126 E CB 2.105 31.910 29.700 0.176 0.000 1.201 126 E HN 0.851 nan 8.360 nan 0.000 0.425 127 V N 0.448 120.392 119.914 0.051 0.000 3.096 127 V HA 0.920 5.040 4.120 -0.000 0.000 0.319 127 V C 0.254 176.331 176.094 -0.028 0.000 1.103 127 V CA -0.563 61.740 62.300 0.005 0.000 1.016 127 V CB 1.201 33.024 31.823 -0.001 0.000 1.090 127 V HN 0.836 nan 8.190 nan 0.000 0.449 128 A N 0.722 123.532 122.820 -0.017 0.000 2.448 128 A HA 0.330 4.649 4.320 -0.000 0.000 0.239 128 A C 0.397 177.973 177.584 -0.014 0.000 1.080 128 A CA -0.153 51.888 52.037 0.007 0.000 0.779 128 A CB -0.490 18.521 19.000 0.019 0.000 1.026 128 A HN 0.995 nan 8.150 nan 0.000 0.499 129 H N -0.481 118.634 119.070 0.076 0.000 2.690 129 H HA 0.056 4.611 4.556 -0.001 0.000 0.365 129 H C -0.379 175.016 175.328 0.112 0.000 1.142 129 H CA 0.508 56.621 56.048 0.108 0.000 1.417 129 H CB 0.374 30.198 29.762 0.103 0.000 1.446 129 H HN 0.674 nan 8.280 nan 0.000 0.599 130 Y N 0.685 121.075 120.300 0.150 0.000 2.881 130 Y HA -0.026 4.524 4.550 -0.001 0.000 0.335 130 Y C 1.355 177.301 175.900 0.076 0.000 1.263 130 Y CA 1.396 59.548 58.100 0.086 0.000 1.572 130 Y CB -0.139 38.365 38.460 0.075 0.000 1.237 130 Y HN 0.964 nan 8.280 nan 0.000 0.568 131 G N 3.760 112.235 108.800 -0.542 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 -0.016 174.796 174.900 -0.146 0.000 0.981 131 G CA 0.250 45.102 45.100 -0.414 0.000 0.670 131 G HN 0.631 nan 8.290 nan 0.000 0.528 132 E N 0.262 120.423 120.200 -0.065 0.000 2.222 132 E HA 0.583 4.933 4.350 -0.000 0.000 0.267 132 E C -0.064 176.523 176.600 -0.022 0.000 0.963 132 E CA -0.189 56.205 56.400 -0.010 0.000 0.837 132 E CB 1.171 30.907 29.700 0.060 0.000 1.183 132 E HN 0.283 nan 8.360 nan 0.000 0.403 133 T N 0.211 114.758 114.554 -0.011 0.000 2.756 133 T HA 0.548 4.898 4.350 -0.000 0.000 0.290 133 T C -0.379 174.323 174.700 0.003 0.000 0.985 133 T CA -0.913 61.179 62.100 -0.013 0.000 0.955 133 T CB 0.893 69.751 68.868 -0.018 0.000 0.930 133 T HN 0.378 nan 8.240 nan 0.000 0.451 134 K N 2.547 122.948 120.400 0.002 0.000 2.575 134 K HA 0.251 4.571 4.320 -0.000 0.000 0.255 134 K C -0.674 175.925 176.600 -0.002 0.000 0.953 134 K CA -0.675 55.618 56.287 0.011 0.000 0.840 134 K CB 1.884 34.405 32.500 0.035 0.000 1.303 134 K HN 0.555 nan 8.250 nan 0.000 0.438 135 R N 3.532 124.028 120.500 -0.007 0.000 2.585 135 R HA 0.062 4.401 4.340 -0.000 0.000 0.275 135 R C -2.163 174.123 176.300 -0.024 0.000 1.018 135 R CA -1.092 54.997 56.100 -0.017 0.000 1.072 135 R CB 0.060 30.344 30.300 -0.026 0.000 0.953 135 R HN 0.388 nan 8.270 nan 0.000 0.419 136 P HA -0.040 nan 4.420 nan 0.000 0.268 136 P C -0.967 176.292 177.300 -0.069 0.000 1.208 136 P CA 0.371 63.449 63.100 -0.035 0.000 0.777 136 P CB 0.563 32.239 31.700 -0.039 0.000 0.875 137 E N 1.306 121.466 120.200 -0.067 0.000 2.187 137 E HA 0.483 4.833 4.350 -0.000 0.000 0.268 137 E C -0.830 175.632 176.600 -0.231 0.000 0.896 137 E CA -0.627 55.659 56.400 -0.190 0.000 0.766 137 E CB 1.253 30.878 29.700 -0.125 0.000 1.142 137 E HN 0.304 nan 8.360 nan 0.000 0.408 138 L N 3.441 124.425 121.223 -0.398 0.000 2.356 138 L HA 0.494 4.834 4.340 -0.000 0.000 0.277 138 L C -1.197 175.392 176.870 -0.468 0.000 0.996 138 L CA -0.890 53.781 54.840 -0.281 0.000 0.822 138 L CB 0.714 42.662 42.059 -0.185 0.000 1.256 138 L HN 0.508 nan 8.230 nan 0.000 0.413 139 Y N 2.102 122.404 120.300 0.004 0.000 2.429 139 Y HA 0.572 5.122 4.550 -0.000 0.000 0.342 139 Y C -0.044 175.842 175.900 -0.023 0.000 1.004 139 Y CA -0.765 57.328 58.100 -0.011 0.000 1.075 139 Y CB 1.923 40.392 38.460 0.015 0.000 1.214 139 Y HN 0.427 nan 8.280 nan 0.000 0.455 140 R N 3.628 124.186 120.500 0.096 0.000 2.393 140 R HA 0.606 4.946 4.340 -0.000 0.000 0.315 140 R C -2.040 174.263 176.300 0.005 0.000 0.952 140 R CA -0.717 55.393 56.100 0.017 0.000 0.842 140 R CB 0.767 31.050 30.300 -0.028 0.000 1.163 140 R HN 0.776 nan 8.270 nan 0.000 0.450 141 I N 3.625 124.179 120.570 -0.027 0.000 2.406 141 I HA 0.244 4.414 4.170 -0.000 0.000 0.290 141 I C 0.745 176.814 176.117 -0.080 0.000 0.999 141 I CA -0.349 60.924 61.300 -0.044 0.000 1.124 141 I CB 2.019 40.012 38.000 -0.013 0.000 1.289 141 I HN 0.624 nan 8.210 nan 0.000 0.441 142 T N 1.331 115.806 114.554 -0.133 0.000 2.910 142 T HA 0.305 4.654 4.350 -0.000 0.000 0.279 142 T C 1.156 175.730 174.700 -0.211 0.000 0.989 142 T CA -0.353 61.633 62.100 -0.190 0.000 0.968 142 T CB 0.507 69.163 68.868 -0.353 0.000 1.135 142 T HN 0.568 nan 8.240 nan 0.000 0.562 143 Y N 0.344 120.613 120.300 -0.052 0.000 2.403 143 Y HA 0.019 4.568 4.550 -0.001 0.000 0.291 143 Y C 1.569 177.384 175.900 -0.142 0.000 1.143 143 Y CA 1.108 59.204 58.100 -0.007 0.000 1.257 143 Y CB -0.950 37.553 38.460 0.073 0.000 0.984 143 Y HN 0.644 nan 8.280 nan 0.000 0.550 144 D N -0.790 119.193 120.400 -0.695 0.000 2.369 144 D HA 0.191 4.831 4.640 -0.000 0.000 0.211 144 D C 1.743 177.820 176.300 -0.372 0.000 1.077 144 D CA 0.411 53.919 54.000 -0.820 0.000 0.842 144 D CB 0.056 40.114 40.800 -1.237 0.000 0.947 144 D HN 0.509 nan 8.370 nan 0.000 0.509 145 G N 0.003 108.659 108.800 -0.241 0.000 2.175 145 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.244 145 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.244 145 G C 0.308 175.124 174.900 -0.140 0.000 0.982 145 G CA 0.144 45.167 45.100 -0.127 0.000 0.641 145 G HN 0.391 nan 8.290 nan 0.000 0.527 146 S N 0.025 115.598 115.700 -0.211 0.000 2.560 146 S HA 0.544 5.014 4.470 -0.000 0.000 0.284 146 S C 0.219 174.749 174.600 -0.117 0.000 1.327 146 S CA 0.626 58.725 58.200 -0.168 0.000 1.055 146 S CB 1.596 64.667 63.200 -0.215 0.000 0.868 146 S HN 0.899 nan 8.310 nan 0.000 0.506 147 I N 1.222 121.748 120.570 -0.073 0.000 2.686 147 I HA 0.737 4.907 4.170 -0.000 0.000 0.295 147 I C -1.156 174.957 176.117 -0.006 0.000 1.114 147 I CA -0.672 60.611 61.300 -0.027 0.000 1.038 147 I CB 1.628 39.620 38.000 -0.014 0.000 1.238 147 I HN 0.696 nan 8.210 nan 0.000 0.420 148 A N 4.635 127.471 122.820 0.027 0.000 2.488 148 A HA 0.604 4.924 4.320 -0.000 0.000 0.298 148 A C -1.830 175.774 177.584 0.033 0.000 1.044 148 A CA -0.636 51.406 52.037 0.009 0.000 0.693 148 A CB 1.392 20.364 19.000 -0.045 0.000 1.272 148 A HN 0.750 nan 8.150 nan 0.000 0.402 149 D N 1.488 121.882 120.400 -0.010 0.000 2.177 149 D HA 0.554 5.194 4.640 -0.000 0.000 0.247 149 D C -0.477 175.680 176.300 -0.238 0.000 1.063 149 D CA -0.253 53.630 54.000 -0.195 0.000 0.867 149 D CB 1.091 41.711 40.800 -0.300 0.000 1.168 149 D HN 0.250 nan 8.370 nan 0.000 0.445 150 E N 2.292 122.308 120.200 -0.306 0.000 2.195 150 E HA 0.271 4.621 4.350 -0.000 0.000 0.271 150 E C -1.792 174.583 176.600 -0.374 0.000 0.923 150 E CA -2.014 54.192 56.400 -0.324 0.000 0.790 150 E CB 1.699 31.206 29.700 -0.323 0.000 1.155 150 E HN 0.308 nan 8.360 nan 0.000 0.402 151 P HA 0.056 nan 4.420 nan 0.000 0.217 151 P C 0.574 177.517 177.300 -0.596 0.000 1.154 151 P CA 1.280 64.031 63.100 -0.581 0.000 0.841 151 P CB 0.416 31.622 31.700 -0.824 0.000 0.790 152 H N -2.744 116.125 119.070 -0.334 0.000 2.521 152 H HA 0.322 4.878 4.556 -0.000 0.000 0.267 152 H C 0.261 175.378 175.328 -0.352 0.000 0.963 152 H CA -0.129 55.689 56.048 -0.384 0.000 1.175 152 H CB 0.416 29.807 29.762 -0.618 0.000 1.450 152 H HN 0.092 nan 8.280 nan 0.000 0.472 153 F N -1.294 118.491 119.950 -0.275 0.000 2.713 153 F HA 0.656 5.183 4.527 -0.000 0.000 0.311 153 F C -1.962 173.751 175.800 -0.146 0.000 1.141 153 F CA -1.488 56.380 58.000 -0.219 0.000 0.939 153 F CB 1.187 40.026 39.000 -0.268 0.000 1.325 153 F HN -0.307 nan 8.300 nan 0.000 0.453 154 V N 2.161 122.168 119.914 0.156 0.000 2.709 154 V HA 0.732 4.852 4.120 -0.000 0.000 0.308 154 V C -1.030 175.150 176.094 0.144 0.000 1.062 154 V CA -0.814 61.535 62.300 0.082 0.000 0.901 154 V CB 1.902 33.732 31.823 0.011 0.000 1.003 154 V HN 0.811 nan 8.190 nan 0.000 0.425 155 V N 5.716 125.703 119.914 0.122 0.000 2.540 155 V HA 0.653 4.773 4.120 -0.000 0.000 0.302 155 V C -0.295 175.824 176.094 0.043 0.000 1.035 155 V CA -0.408 61.945 62.300 0.088 0.000 0.873 155 V CB 1.787 33.673 31.823 0.104 0.000 0.992 155 V HN 0.877 nan 8.190 nan 0.000 0.428 156 M N 2.785 122.399 119.600 0.024 0.000 2.484 156 M HA 0.785 5.264 4.480 -0.000 0.000 0.289 156 M C 0.140 176.446 176.300 0.011 0.000 1.206 156 M CA -0.351 54.953 55.300 0.007 0.000 0.892 156 M CB 2.489 35.070 32.600 -0.031 0.000 1.712 156 M HN 0.971 nan 8.290 nan 0.000 0.462 157 G N 0.915 109.730 108.800 0.024 0.000 2.716 157 G HA2 0.324 4.284 3.960 -0.000 0.000 0.686 157 G HA3 0.324 4.284 3.960 -0.000 0.000 0.686 157 G C 0.067 174.988 174.900 0.035 0.000 1.337 157 G CA -0.101 45.019 45.100 0.034 0.000 0.829 157 G HN 1.613 nan 8.290 nan 0.000 0.599 158 G N -0.108 108.716 108.800 0.039 0.000 2.578 158 G HA2 0.254 4.214 3.960 -0.000 0.000 0.275 158 G HA3 0.254 4.214 3.960 -0.000 0.000 0.275 158 G C 0.823 175.742 174.900 0.031 0.000 1.271 158 G CA 1.312 46.432 45.100 0.033 0.000 0.941 158 G HN 2.819 nan 8.290 nan 0.000 0.564 159 T N -2.240 112.329 114.554 0.026 0.000 2.782 159 T HA 0.522 4.872 4.350 -0.000 0.000 0.298 159 T C 1.527 176.241 174.700 0.024 0.000 0.944 159 T CA 0.810 62.924 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 1.587 nan 8.240 nan 0.000 0.524 160 T N 0.286 114.858 114.554 0.030 0.000 3.043 160 T HA 0.032 4.382 4.350 -0.000 0.000 0.263 160 T C 1.529 176.249 174.700 0.033 0.000 1.094 160 T CA 0.272 62.391 62.100 0.033 0.000 1.127 160 T CB -0.186 68.706 68.868 0.040 0.000 0.905 160 T HN 0.512 nan 8.240 nan 0.000 0.490 161 E N 2.587 122.805 120.200 0.030 0.000 2.033 161 E HA -0.045 4.305 4.350 -0.000 0.000 0.199 161 E C -0.594 176.020 176.600 0.024 0.000 1.011 161 E CA 1.677 58.095 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 0.426 nan 8.360 nan 0.000 0.451 162 P HA -0.124 nan 4.420 nan 0.000 0.215 162 P C 1.164 178.461 177.300 -0.005 0.000 1.153 162 P CA 1.270 64.373 63.100 0.005 0.000 0.853 162 P CB -0.038 31.663 31.700 0.003 0.000 0.788 163 I N -0.630 119.937 120.570 -0.006 0.000 2.179 163 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 163 I C 2.391 178.479 176.117 -0.047 0.000 1.088 163 I CA 1.514 62.798 61.300 -0.027 0.000 1.357 163 I CB -1.036 36.955 38.000 -0.014 0.000 1.051 163 I HN -0.091 nan 8.210 nan 0.000 0.409 164 A N 1.375 124.201 122.820 0.011 0.000 1.877 164 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 164 A C 2.109 179.716 177.584 0.038 0.000 1.186 164 A CA 2.060 54.142 52.037 0.074 0.000 0.620 164 A CB -0.711 18.379 19.000 0.149 0.000 0.822 164 A HN 0.416 nan 8.150 nan 0.000 0.443 165 N N 0.536 119.254 118.700 0.030 0.000 2.058 165 N HA -0.110 4.629 4.740 -0.000 0.000 0.191 165 N C 1.904 177.403 175.510 -0.018 0.000 1.037 165 N CA 1.702 54.766 53.050 0.024 0.000 0.848 165 N CB -0.813 37.687 38.487 0.021 0.000 1.021 165 N HN 0.446 nan 8.380 nan 0.000 0.422 166 A N 0.970 123.766 122.820 -0.040 0.000 2.032 166 A HA -0.113 4.207 4.320 -0.000 0.000 0.221 166 A C 2.320 179.841 177.584 -0.105 0.000 1.165 166 A CA 1.108 53.110 52.037 -0.058 0.000 0.645 166 A CB -0.629 18.337 19.000 -0.057 0.000 0.807 166 A HN 0.254 nan 8.150 nan 0.000 0.453 167 L N -1.769 119.338 121.223 -0.193 0.000 2.202 167 L HA 0.009 4.348 4.340 -0.000 0.000 0.205 167 L C 2.457 179.160 176.870 -0.277 0.000 1.083 167 L CA 1.168 55.774 54.840 -0.391 0.000 0.790 167 L CB -0.211 41.301 42.059 -0.911 0.000 0.942 167 L HN 0.359 nan 8.230 nan 0.000 0.452 168 K N -0.032 120.319 120.400 -0.082 0.000 2.362 168 K HA -0.214 4.106 4.320 -0.000 0.000 0.200 168 K C 1.789 178.443 176.600 0.091 0.000 1.046 168 K CA 1.010 57.386 56.287 0.148 0.000 0.952 168 K CB 0.329 32.948 32.500 0.199 0.000 0.753 168 K HN 0.075 nan 8.250 nan 0.000 0.466 169 E N -0.450 119.766 120.200 0.026 0.000 2.166 169 E HA -0.022 4.328 4.350 -0.000 0.000 0.192 169 E C 1.374 177.978 176.600 0.007 0.000 0.967 169 E CA 1.051 57.462 56.400 0.018 0.000 0.840 169 E CB 0.340 30.040 29.700 0.001 0.000 0.795 169 E HN 0.242 nan 8.360 nan 0.000 0.470 170 S N -1.146 114.548 115.700 -0.009 0.000 2.523 170 S HA 0.094 4.564 4.470 -0.000 0.000 0.217 170 S C 0.344 174.932 174.600 -0.020 0.000 0.996 170 S CA -0.619 57.566 58.200 -0.025 0.000 0.921 170 S CB -0.413 62.760 63.200 -0.045 0.000 0.829 170 S HN 0.259 nan 8.310 nan 0.000 0.495 171 Y N 3.234 123.473 120.300 -0.102 0.000 2.544 171 Y HA 0.481 5.031 4.550 -0.000 0.000 0.330 171 Y C 0.034 175.893 175.900 -0.067 0.000 1.136 171 Y CA -0.562 57.485 58.100 -0.089 0.000 1.417 171 Y CB 0.117 38.543 38.460 -0.057 0.000 1.229 171 Y HN 0.344 nan 8.280 nan 0.000 0.532 172 A N 6.272 128.601 122.820 -0.817 0.000 2.331 172 A HA 0.355 4.675 4.320 -0.000 0.000 0.320 172 A C -0.568 176.423 177.584 -0.988 0.000 1.138 172 A CA -0.917 50.722 52.037 -0.663 0.000 0.790 172 A CB 0.616 19.415 19.000 -0.335 0.000 1.206 172 A HN 0.842 nan 8.150 nan 0.000 0.470 173 E N 1.968 121.805 120.200 -0.604 0.000 2.414 173 E HA 0.062 4.412 4.350 -0.000 0.000 0.263 173 E C -0.118 176.385 176.600 -0.162 0.000 1.000 173 E CA 0.228 56.464 56.400 -0.273 0.000 0.914 173 E CB 0.119 29.792 29.700 -0.045 0.000 0.948 173 E HN 0.652 nan 8.360 nan 0.000 0.444 174 N N 0.580 119.248 118.700 -0.053 0.000 2.776 174 N HA -0.206 4.534 4.740 -0.000 0.000 0.250 174 N C -0.869 174.628 175.510 -0.022 0.000 1.112 174 N CA 0.835 53.873 53.050 -0.019 0.000 0.733 174 N CB -1.614 36.860 38.487 -0.021 0.000 1.097 174 N HN 0.508 nan 8.380 nan 0.000 0.558 175 A N 0.378 123.170 122.820 -0.046 0.000 2.406 175 A HA 0.474 4.794 4.320 -0.000 0.000 0.243 175 A C 1.105 178.738 177.584 0.081 0.000 1.082 175 A CA 0.422 52.440 52.037 -0.031 0.000 0.786 175 A CB 0.314 19.256 19.000 -0.097 0.000 1.029 175 A HN 0.541 nan 8.150 nan 0.000 0.495 176 S N 0.503 116.230 115.700 0.046 0.000 2.608 176 S HA 0.218 4.688 4.470 -0.000 0.000 0.261 176 S C 1.094 175.712 174.600 0.030 0.000 1.314 176 S CA 0.033 58.283 58.200 0.083 0.000 0.992 176 S CB 0.406 63.622 63.200 0.026 0.000 0.935 176 S HN 1.138 nan 8.310 nan 0.000 0.564 177 L N 1.665 122.890 121.223 0.003 0.000 2.012 177 L HA -0.056 4.284 4.340 -0.000 0.000 0.210 177 L C 2.515 179.250 176.870 -0.225 0.000 1.073 177 L CA 2.473 57.132 54.840 -0.301 0.000 0.748 177 L CB -1.925 40.033 42.059 -0.169 0.000 0.891 177 L HN 0.978 nan 8.230 nan 0.000 0.431 178 T N -0.508 113.980 114.554 -0.110 0.000 2.708 178 T HA -0.164 4.186 4.350 -0.000 0.000 0.266 178 T C 1.542 176.189 174.700 -0.088 0.000 1.037 178 T CA 1.528 63.576 62.100 -0.088 0.000 1.146 178 T CB -0.403 68.434 68.868 -0.052 0.000 0.865 178 T HN 0.394 nan 8.240 nan 0.000 0.435 179 D N 1.331 121.685 120.400 -0.077 0.000 2.117 179 D HA -0.012 4.628 4.640 -0.000 0.000 0.197 179 D C 2.430 178.676 176.300 -0.092 0.000 0.987 179 D CA 1.271 55.227 54.000 -0.074 0.000 0.829 179 D CB -0.492 40.269 40.800 -0.065 0.000 0.961 179 D HN 0.400 nan 8.370 nan 0.000 0.460 180 A N 0.996 123.746 122.820 -0.116 0.000 1.883 180 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 180 A C 2.174 179.683 177.584 -0.124 0.000 1.186 180 A CA 1.109 53.074 52.037 -0.120 0.000 0.624 180 A CB -0.786 18.102 19.000 -0.187 0.000 0.822 180 A HN 0.230 nan 8.150 nan 0.000 0.444 181 L N -0.150 120.978 121.223 -0.158 0.000 2.012 181 L HA -0.161 4.178 4.340 -0.000 0.000 0.210 181 L C 2.466 179.288 176.870 -0.080 0.000 1.073 181 L CA 2.135 56.902 54.840 -0.121 0.000 0.748 181 L CB -0.695 41.290 42.059 -0.123 0.000 0.891 181 L HN 0.373 nan 8.230 nan 0.000 0.431 182 R N -0.673 119.783 120.500 -0.074 0.000 2.073 182 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 182 R C 2.331 178.598 176.300 -0.056 0.000 1.134 182 R CA 1.856 57.922 56.100 -0.057 0.000 0.952 182 R CB -0.496 29.773 30.300 -0.052 0.000 0.850 182 R HN 0.384 nan 8.270 nan 0.000 0.433 183 I N 0.647 121.180 120.570 -0.062 0.000 2.145 183 I HA -0.363 3.807 4.170 -0.000 0.000 0.244 183 I C 2.581 178.658 176.117 -0.066 0.000 1.075 183 I CA 1.601 62.864 61.300 -0.062 0.000 1.332 183 I CB -0.436 37.529 38.000 -0.058 0.000 1.033 183 I HN 0.269 nan 8.210 nan 0.000 0.410 184 A N 0.187 122.970 122.820 -0.062 0.000 1.855 184 A HA -0.139 4.181 4.320 -0.000 0.000 0.215 184 A C 2.400 179.954 177.584 -0.049 0.000 1.191 184 A CA 1.682 53.682 52.037 -0.060 0.000 0.613 184 A CB -0.994 17.977 19.000 -0.049 0.000 0.829 184 A HN 0.232 nan 8.150 nan 0.000 0.442 185 V N 0.019 119.908 119.914 -0.042 0.000 2.392 185 V HA -0.271 3.849 4.120 -0.000 0.000 0.249 185 V C 3.028 179.103 176.094 -0.032 0.000 1.059 185 V CA 1.992 64.273 62.300 -0.031 0.000 1.051 185 V CB -1.255 30.551 31.823 -0.029 0.000 0.658 185 V HN 0.629 nan 8.190 nan 0.000 0.455 186 A N 0.069 122.865 122.820 -0.039 0.000 1.855 186 A HA -0.098 4.222 4.320 -0.000 0.000 0.215 186 A C 2.466 180.025 177.584 -0.041 0.000 1.191 186 A CA 2.012 54.027 52.037 -0.037 0.000 0.613 186 A CB -0.944 18.032 19.000 -0.040 0.000 0.829 186 A HN 0.574 nan 8.150 nan 0.000 0.442 187 A N -0.865 121.921 122.820 -0.058 0.000 1.948 187 A HA -0.105 4.215 4.320 -0.000 0.000 0.220 187 A C 2.061 179.616 177.584 -0.047 0.000 1.177 187 A CA 1.859 53.855 52.037 -0.069 0.000 0.636 187 A CB -0.545 18.385 19.000 -0.117 0.000 0.815 187 A HN 0.447 nan 8.150 nan 0.000 0.449 188 L N -0.228 120.972 121.223 -0.037 0.000 2.093 188 L HA -0.095 4.244 4.340 -0.000 0.000 0.208 188 L C 2.551 179.412 176.870 -0.014 0.000 1.085 188 L CA 1.602 56.429 54.840 -0.021 0.000 0.755 188 L CB -0.739 41.312 42.059 -0.013 0.000 0.904 188 L HN 0.368 nan 8.230 nan 0.000 0.435 189 R N -0.340 120.150 120.500 -0.017 0.000 2.083 189 R HA -0.087 4.252 4.340 -0.000 0.000 0.237 189 R C 1.326 177.620 176.300 -0.010 0.000 1.137 189 R CA 0.861 56.953 56.100 -0.012 0.000 0.951 189 R CB -0.831 29.460 30.300 -0.014 0.000 0.851 189 R HN 0.409 nan 8.270 nan 0.000 0.434 204 G N 0.671 109.470 108.800 -0.001 0.000 2.568 204 G HA2 0.496 4.455 3.960 -0.000 0.000 0.293 204 G HA3 0.496 4.455 3.960 -0.000 0.000 0.293 204 G C 0.979 175.880 174.900 0.001 0.000 1.347 204 G CA -0.390 44.709 45.100 -0.002 0.000 1.039 204 G HN 0.152 nan 8.290 nan 0.000 0.523 205 V N 0.773 120.688 119.914 0.000 0.000 2.453 205 V HA -0.221 3.899 4.120 -0.000 0.000 0.252 205 V C 3.140 179.238 176.094 0.007 0.000 1.068 205 V CA 2.529 64.831 62.300 0.003 0.000 1.070 205 V CB -0.818 31.006 31.823 0.002 0.000 0.664 205 V HN 0.779 nan 8.190 nan 0.000 0.461 206 A N 0.009 122.832 122.820 0.006 0.000 2.119 206 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 206 A C 2.127 179.716 177.584 0.009 0.000 1.153 206 A CA 1.461 53.502 52.037 0.007 0.000 0.692 206 A CB -0.235 18.767 19.000 0.004 0.000 0.799 206 A HN 0.698 nan 8.150 nan 0.000 0.458 207 S N -1.655 114.051 115.700 0.010 0.000 2.730 207 S HA 0.563 5.033 4.470 -0.000 0.000 0.244 207 S C -0.086 174.525 174.600 0.018 0.000 1.022 207 S CA -0.482 57.725 58.200 0.012 0.000 1.014 207 S CB -0.238 62.968 63.200 0.009 0.000 0.963 207 S HN 0.222 nan 8.310 nan 0.000 0.540 208 L N 1.602 122.836 121.223 0.019 0.000 2.362 208 L HA 0.603 4.942 4.340 -0.000 0.000 0.271 208 L C -0.444 176.446 176.870 0.035 0.000 1.002 208 L CA -0.487 54.367 54.840 0.024 0.000 0.818 208 L CB 2.272 44.341 42.059 0.016 0.000 1.298 208 L HN 0.256 nan 8.230 nan 0.000 0.420 209 E N 2.388 122.617 120.200 0.048 0.000 2.145 209 E HA 0.573 4.922 4.350 -0.000 0.000 0.270 209 E C -1.758 174.885 176.600 0.072 0.000 0.906 209 E CA -0.544 55.894 56.400 0.064 0.000 0.761 209 E CB 1.943 31.692 29.700 0.083 0.000 1.116 209 E HN 0.308 nan 8.360 nan 0.000 0.408 210 V N 2.693 122.644 119.914 0.061 0.000 2.735 210 V HA 0.887 5.006 4.120 -0.000 0.000 0.310 210 V C -0.528 175.591 176.094 0.041 0.000 1.061 210 V CA -0.464 61.870 62.300 0.057 0.000 0.913 210 V CB 1.532 33.365 31.823 0.017 0.000 1.005 210 V HN 0.851 nan 8.190 nan 0.000 0.428 211 A N 3.253 126.113 122.820 0.066 0.000 2.610 211 A HA 0.962 5.282 4.320 -0.000 0.000 0.291 211 A C -1.148 176.462 177.584 0.043 0.000 1.086 211 A CA -0.311 51.687 52.037 -0.065 0.000 0.677 211 A CB 2.114 20.981 19.000 -0.221 0.000 1.278 211 A HN 1.740 nan 8.150 nan 0.000 0.414 212 V N -1.483 118.381 119.914 -0.084 0.000 3.040 212 V HA 0.793 4.913 4.120 -0.000 0.000 0.312 212 V C -0.793 175.356 176.094 0.091 0.000 1.115 212 V CA -0.908 61.443 62.300 0.084 0.000 0.998 212 V CB 1.711 33.619 31.823 0.142 0.000 1.042 212 V HN 0.805 nan 8.190 nan 0.000 0.433 213 L N 2.726 124.074 121.223 0.208 0.000 2.270 213 L HA 0.450 4.790 4.340 -0.000 0.000 0.286 213 L C -0.354 176.580 176.870 0.107 0.000 1.059 213 L CA -0.072 54.890 54.840 0.203 0.000 0.839 213 L CB 0.687 42.890 42.059 0.240 0.000 1.221 213 L HN 0.768 nan 8.230 nan 0.000 0.431 214 D N 2.883 123.338 120.400 0.093 0.000 2.411 214 D HA 0.228 4.868 4.640 -0.000 0.000 0.225 214 D C 0.936 177.268 176.300 0.053 0.000 1.156 214 D CA -0.218 53.820 54.000 0.063 0.000 0.874 214 D CB 1.855 42.702 40.800 0.077 0.000 1.034 214 D HN 0.536 nan 8.370 nan 0.000 0.502 215 A N 4.352 127.174 122.820 0.004 0.000 2.178 215 A HA -0.181 4.138 4.320 -0.000 0.000 0.218 215 A C 1.881 179.522 177.584 0.095 0.000 1.157 215 A CA 0.663 52.715 52.037 0.024 0.000 0.689 215 A CB -0.282 18.696 19.000 -0.037 0.000 0.787 215 A HN 0.545 nan 8.150 nan 0.000 0.465 216 N N 0.020 118.782 118.700 0.103 0.000 2.463 216 N HA -0.026 4.713 4.740 -0.000 0.000 0.181 216 N C 0.213 175.893 175.510 0.283 0.000 1.078 216 N CA 0.149 53.312 53.050 0.188 0.000 0.902 216 N CB -0.109 38.448 38.487 0.116 0.000 0.970 216 N HN 0.254 nan 8.380 nan 0.000 0.451 217 R N 0.865 121.469 120.500 0.174 0.000 2.594 217 R HA 0.124 4.464 4.340 -0.000 0.000 0.272 217 R C -1.461 174.864 176.300 0.042 0.000 1.074 217 R CA -1.438 54.712 56.100 0.084 0.000 1.105 217 R CB -0.245 30.093 30.300 0.064 0.000 1.008 217 R HN 0.090 nan 8.270 nan 0.000 0.472 218 P HA -0.066 nan 4.420 nan 0.000 0.214 218 P C 0.933 178.192 177.300 -0.070 0.000 1.162 218 P CA 1.376 64.249 63.100 -0.379 0.000 0.879 218 P CB 0.363 31.844 31.700 -0.365 0.000 0.786 219 R N -1.816 118.671 120.500 -0.022 0.000 2.502 219 R HA 0.236 4.576 4.340 -0.000 0.000 0.174 219 R C 0.329 176.653 176.300 0.040 0.000 1.201 219 R CA -0.111 56.008 56.100 0.033 0.000 1.151 219 R CB 0.451 30.756 30.300 0.009 0.000 1.202 219 R HN -0.134 nan 8.270 nan 0.000 0.509 220 R N 1.069 121.585 120.500 0.028 0.000 2.248 220 R HA 0.242 4.581 4.340 -0.000 0.000 0.337 220 R C 0.321 176.680 176.300 0.099 0.000 1.085 220 R CA 0.176 56.308 56.100 0.055 0.000 0.934 220 R CB 1.461 31.790 30.300 0.047 0.000 1.034 220 R HN 0.373 nan 8.270 nan 0.000 0.465 221 A N 4.328 127.225 122.820 0.128 0.000 2.067 221 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 221 A C 0.537 178.234 177.584 0.187 0.000 1.156 221 A CA 0.257 52.378 52.037 0.140 0.000 0.683 221 A CB -0.001 19.076 19.000 0.128 0.000 0.808 221 A HN 0.634 nan 8.150 nan 0.000 0.455 222 F N 2.091 122.101 119.950 0.100 0.000 2.504 222 F HA 0.428 4.955 4.527 -0.000 0.000 0.369 222 F C 0.687 176.549 175.800 0.103 0.000 1.082 222 F CA -0.287 57.789 58.000 0.126 0.000 1.216 222 F CB 0.498 39.569 39.000 0.118 0.000 1.108 222 F HN 0.331 nan 8.300 nan 0.000 0.554 223 R N 5.618 125.840 120.500 -0.464 0.000 2.584 223 R HA 0.524 4.864 4.340 -0.000 0.000 0.276 223 R C -1.441 174.602 176.300 -0.428 0.000 1.046 223 R CA -1.093 54.827 56.100 -0.300 0.000 0.906 223 R CB 1.353 31.605 30.300 -0.080 0.000 1.215 223 R HN 0.602 nan 8.270 nan 0.000 0.449 224 R N 2.346 122.698 120.500 -0.246 0.000 2.490 224 R HA 0.421 4.760 4.340 -0.000 0.000 0.278 224 R C -0.214 176.044 176.300 -0.070 0.000 1.069 224 R CA -0.435 55.579 56.100 -0.144 0.000 1.080 224 R CB 0.934 31.236 30.300 0.004 0.000 1.030 224 R HN 0.519 nan 8.270 nan 0.000 0.491 225 I N 2.235 122.778 120.570 -0.046 0.000 2.390 225 I HA 0.219 4.389 4.170 -0.000 0.000 0.283 225 I C 0.072 176.185 176.117 -0.006 0.000 1.016 225 I CA -0.406 60.879 61.300 -0.025 0.000 1.151 225 I CB 1.641 39.621 38.000 -0.033 0.000 1.293 225 I HN 0.709 nan 8.210 nan 0.000 0.458 226 T N 1.343 115.898 114.554 0.002 0.000 2.887 226 T HA 0.807 5.157 4.350 -0.000 0.000 0.292 226 T C 0.601 175.305 174.700 0.007 0.000 1.087 226 T CA -0.055 62.051 62.100 0.010 0.000 1.009 226 T CB 1.861 70.741 68.868 0.020 0.000 1.203 226 T HN 0.880 nan 8.240 nan 0.000 0.518 227 G N 1.897 110.702 108.800 0.009 0.000 2.634 227 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.309 227 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.309 227 G C 1.353 176.255 174.900 0.003 0.000 1.265 227 G CA 2.238 47.342 45.100 0.006 0.000 0.998 227 G HN 2.037 nan 8.290 nan 0.000 0.551 228 S N 0.402 116.103 115.700 0.003 0.000 2.370 228 S HA 0.047 4.517 4.470 -0.000 0.000 0.226 228 S C 2.741 177.340 174.600 -0.002 0.000 1.033 228 S CA 2.824 61.024 58.200 0.000 0.000 1.011 228 S CB -0.927 62.274 63.200 0.002 0.000 0.852 228 S HN 2.064 nan 8.310 nan 0.000 0.457 229 A N 1.731 124.550 122.820 -0.002 0.000 1.908 229 A HA 0.018 4.338 4.320 -0.000 0.000 0.218 229 A C 2.255 179.833 177.584 -0.010 0.000 1.181 229 A CA 1.700 53.734 52.037 -0.005 0.000 0.627 229 A CB -0.837 18.160 19.000 -0.004 0.000 0.818 229 A HN 0.526 nan 8.150 nan 0.000 0.445 230 L N -0.824 120.393 121.223 -0.009 0.000 2.109 230 L HA -0.088 4.251 4.340 -0.000 0.000 0.207 230 L C 2.412 179.274 176.870 -0.013 0.000 1.086 230 L CA 2.444 57.276 54.840 -0.013 0.000 0.760 230 L CB -0.613 41.441 42.059 -0.008 0.000 0.910 230 L HN 0.463 nan 8.230 nan 0.000 0.437 231 Q N 0.219 120.014 119.800 -0.009 0.000 2.020 231 Q HA -0.146 4.193 4.340 -0.000 0.000 0.202 231 Q C 2.168 178.160 176.000 -0.012 0.000 0.982 231 Q CA 2.246 58.044 55.803 -0.009 0.000 0.838 231 Q CB -0.593 28.142 28.738 -0.006 0.000 0.899 231 Q HN 0.567 nan 8.270 nan 0.000 0.423 232 A N -0.658 122.156 122.820 -0.011 0.000 2.131 232 A HA -0.117 4.202 4.320 -0.000 0.000 0.220 232 A C 1.743 179.316 177.584 -0.017 0.000 1.158 232 A CA 1.255 53.285 52.037 -0.012 0.000 0.665 232 A CB -0.389 18.605 19.000 -0.009 0.000 0.795 232 A HN 0.414 nan 8.150 nan 0.000 0.460 233 L N -1.049 120.161 121.223 -0.022 0.000 2.354 233 L HA 0.242 4.581 4.340 -0.000 0.000 0.212 233 L C 1.184 178.035 176.870 -0.033 0.000 1.091 233 L CA 0.576 55.397 54.840 -0.031 0.000 0.828 233 L CB -0.330 41.704 42.059 -0.041 0.000 0.973 233 L HN 0.297 nan 8.230 nan 0.000 0.461 234 L N 0.000 121.207 121.223 -0.027 0.000 2.949 234 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 234 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 234 L CB 0.000 42.047 42.059 -0.019 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502