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_D 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 XXXXXGVASL 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 0.000 176.309 176.300 0.015 0.000 1.140 9 M CA 0.000 55.303 55.300 0.006 0.000 0.988 9 M CB 0.000 32.605 32.600 0.008 0.000 1.302 10 E N 1.047 121.259 120.200 0.021 0.000 2.097 10 E HA -0.273 4.077 4.350 -0.000 0.000 0.196 10 E C 1.803 178.423 176.600 0.033 0.000 1.000 10 E CA 2.189 58.608 56.400 0.032 0.000 0.804 10 E CB -0.020 29.698 29.700 0.029 0.000 0.740 10 E HN 0.519 nan 8.360 nan 0.000 0.454 11 Q N -0.071 119.742 119.800 0.022 0.000 2.084 11 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 11 Q C 2.058 178.067 176.000 0.014 0.000 0.978 11 Q CA 1.489 57.304 55.803 0.019 0.000 0.844 11 Q CB -0.133 28.612 28.738 0.012 0.000 0.898 11 Q HN 0.325 nan 8.270 nan 0.000 0.426 12 A N 0.710 123.532 122.820 0.003 0.000 1.902 12 A HA -0.173 4.146 4.320 -0.000 0.000 0.217 12 A C 2.061 179.632 177.584 -0.023 0.000 1.181 12 A CA 1.559 53.587 52.037 -0.017 0.000 0.623 12 A CB -0.418 18.565 19.000 -0.028 0.000 0.818 12 A HN 0.343 nan 8.150 nan 0.000 0.443 13 M N -0.903 118.700 119.600 0.006 0.000 2.117 13 M HA -0.079 4.401 4.480 -0.000 0.000 0.262 13 M C 2.195 178.566 176.300 0.117 0.000 1.065 13 M CA 1.471 56.799 55.300 0.047 0.000 1.114 13 M CB -1.202 31.464 32.600 0.110 0.000 1.361 13 M HN 0.514 nan 8.290 nan 0.000 0.408 14 R N 0.307 120.863 120.500 0.092 0.000 2.081 14 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 14 R C 2.013 178.362 176.300 0.081 0.000 1.131 14 R CA 1.439 57.600 56.100 0.101 0.000 0.960 14 R CB -0.031 30.309 30.300 0.067 0.000 0.856 14 R HN 0.451 nan 8.270 nan 0.000 0.436 15 E N -0.180 120.043 120.200 0.039 0.000 2.077 15 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 15 E C 2.168 178.771 176.600 0.005 0.000 0.989 15 E CA 1.191 57.600 56.400 0.014 0.000 0.800 15 E CB 0.069 29.765 29.700 -0.007 0.000 0.746 15 E HN 0.329 nan 8.360 nan 0.000 0.452 16 R N 0.117 120.604 120.500 -0.022 0.000 2.081 16 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 16 R C 2.609 178.970 176.300 0.102 0.000 1.131 16 R CA 1.260 57.311 56.100 -0.081 0.000 0.960 16 R CB -0.391 29.673 30.300 -0.395 0.000 0.856 16 R HN 0.005 nan 8.270 nan 0.000 0.436 17 S N 0.638 116.516 115.700 0.297 0.000 2.368 17 S HA -0.183 4.287 4.470 -0.000 0.000 0.225 17 S C 1.853 176.477 174.600 0.039 0.000 1.030 17 S CA 1.424 59.840 58.200 0.359 0.000 0.999 17 S CB -0.050 63.402 63.200 0.421 0.000 0.844 17 S HN 0.199 nan 8.310 nan 0.000 0.459 18 E N 1.135 121.364 120.200 0.048 0.000 2.077 18 E HA -0.046 4.304 4.350 -0.000 0.000 0.193 18 E C 1.964 178.536 176.600 -0.047 0.000 0.989 18 E CA 1.035 57.437 56.400 0.003 0.000 0.800 18 E CB -0.522 29.190 29.700 0.020 0.000 0.746 18 E HN 0.583 nan 8.360 nan 0.000 0.452 19 L N -0.541 120.652 121.223 -0.049 0.000 2.046 19 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 19 L C 2.136 178.945 176.870 -0.101 0.000 1.077 19 L CA 1.660 56.466 54.840 -0.057 0.000 0.747 19 L CB -0.323 41.712 42.059 -0.040 0.000 0.896 19 L HN 0.222 nan 8.230 nan 0.000 0.432 20 A N -0.255 122.444 122.820 -0.202 0.000 1.873 20 A HA -0.225 4.095 4.320 -0.000 0.000 0.215 20 A C 2.413 179.781 177.584 -0.361 0.000 1.186 20 A CA 1.546 53.378 52.037 -0.341 0.000 0.616 20 A CB -0.625 17.955 19.000 -0.699 0.000 0.823 20 A HN 0.451 nan 8.150 nan 0.000 0.442 21 R N -0.086 120.162 120.500 -0.421 0.000 2.083 21 R HA -0.168 4.172 4.340 -0.000 0.000 0.237 21 R C 2.174 178.445 176.300 -0.048 0.000 1.137 21 R CA 1.985 57.996 56.100 -0.148 0.000 0.951 21 R CB -0.232 30.049 30.300 -0.032 0.000 0.851 21 R HN 0.531 nan 8.270 nan 0.000 0.434 22 K N -1.068 119.301 120.400 -0.051 0.000 2.026 22 K HA -0.086 4.234 4.320 -0.000 0.000 0.208 22 K C 2.074 178.669 176.600 -0.008 0.000 1.048 22 K CA 1.343 57.620 56.287 -0.017 0.000 0.929 22 K CB -0.316 32.174 32.500 -0.016 0.000 0.713 22 K HN 0.334 nan 8.250 nan 0.000 0.439 23 G N 1.606 110.394 108.800 -0.020 0.000 2.446 23 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 23 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 23 G C 1.515 176.430 174.900 0.026 0.000 1.168 23 G CA 0.863 45.963 45.100 0.001 0.000 0.771 23 G HN 0.150 nan 8.290 nan 0.000 0.551 24 I N 1.344 121.932 120.570 0.029 0.000 2.252 24 I HA -0.127 4.043 4.170 -0.000 0.000 0.245 24 I C 3.244 179.393 176.117 0.054 0.000 1.102 24 I CA 0.918 62.255 61.300 0.062 0.000 1.385 24 I CB -0.234 37.819 38.000 0.090 0.000 1.064 24 I HN 0.234 nan 8.210 nan 0.000 0.414 25 A N 0.428 123.272 122.820 0.041 0.000 2.070 25 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 25 A C 2.377 179.980 177.584 0.033 0.000 1.159 25 A CA 1.353 53.413 52.037 0.037 0.000 0.656 25 A CB -0.609 18.410 19.000 0.031 0.000 0.800 25 A HN 0.368 nan 8.150 nan 0.000 0.453 26 R N -0.986 119.533 120.500 0.032 0.000 2.297 26 R HA 0.322 4.662 4.340 -0.000 0.000 0.197 26 R C 0.724 177.048 176.300 0.039 0.000 0.943 26 R CA 0.544 56.662 56.100 0.030 0.000 1.038 26 R CB -0.113 30.200 30.300 0.023 0.000 0.957 26 R HN 0.484 nan 8.270 nan 0.000 0.484 27 A N 0.806 123.657 122.820 0.052 0.000 2.252 27 A HA 0.368 4.688 4.320 -0.000 0.000 0.305 27 A C -0.550 177.069 177.584 0.058 0.000 1.097 27 A CA -0.546 51.532 52.037 0.069 0.000 0.849 27 A CB 0.639 19.699 19.000 0.100 0.000 1.142 27 A HN 0.191 nan 8.150 nan 0.000 0.499 28 K N 0.366 120.806 120.400 0.066 0.000 2.168 28 K HA 0.395 4.715 4.320 -0.000 0.000 0.258 28 K C -0.161 176.463 176.600 0.041 0.000 1.010 28 K CA -0.067 56.250 56.287 0.050 0.000 0.929 28 K CB 0.697 33.230 32.500 0.055 0.000 0.998 28 K HN 0.597 nan 8.250 nan 0.000 0.479 29 S N 0.566 116.284 115.700 0.029 0.000 2.646 29 S HA 0.471 4.941 4.470 -0.000 0.000 0.276 29 S C -0.605 174.005 174.600 0.017 0.000 1.222 29 S CA -0.891 57.322 58.200 0.021 0.000 1.014 29 S CB 1.330 64.541 63.200 0.019 0.000 0.991 29 S HN 0.293 nan 8.310 nan 0.000 0.533 30 V N 1.909 121.831 119.914 0.012 0.000 2.888 30 V HA 0.682 4.802 4.120 -0.000 0.000 0.309 30 V C -0.633 175.485 176.094 0.040 0.000 1.114 30 V CA -0.867 61.446 62.300 0.022 0.000 0.940 30 V CB 1.776 33.592 31.823 -0.012 0.000 1.021 30 V HN 0.775 nan 8.190 nan 0.000 0.426 31 V N 0.443 120.394 119.914 0.062 0.000 2.876 31 V HA 1.070 5.190 4.120 -0.000 0.000 0.312 31 V C -0.270 175.878 176.094 0.090 0.000 1.085 31 V CA -0.778 61.560 62.300 0.063 0.000 0.945 31 V CB 1.843 33.677 31.823 0.017 0.000 1.017 31 V HN 1.450 nan 8.190 nan 0.000 0.428 32 A N 4.197 127.056 122.820 0.065 0.000 2.356 32 A HA 0.944 5.264 4.320 -0.000 0.000 0.310 32 A C -1.343 176.229 177.584 -0.019 0.000 1.075 32 A CA -0.553 51.451 52.037 -0.055 0.000 0.746 32 A CB 1.324 20.277 19.000 -0.078 0.000 1.221 32 A HN 1.002 nan 8.150 nan 0.000 0.443 33 L N 1.593 122.795 121.223 -0.036 0.000 2.408 33 L HA 0.725 5.065 4.340 -0.000 0.000 0.268 33 L C 0.576 177.541 176.870 0.157 0.000 0.986 33 L CA -0.277 54.630 54.840 0.110 0.000 0.820 33 L CB 1.770 43.940 42.059 0.185 0.000 1.303 33 L HN 0.838 nan 8.230 nan 0.000 0.411 34 A N 2.562 125.506 122.820 0.206 0.000 2.425 34 A HA 0.594 4.914 4.320 -0.000 0.000 0.249 34 A C -0.869 176.928 177.584 0.356 0.000 1.084 34 A CA 0.144 52.304 52.037 0.205 0.000 0.781 34 A CB -0.011 19.091 19.000 0.170 0.000 1.019 34 A HN 0.787 nan 8.150 nan 0.000 0.490 35 Y N -2.011 118.339 120.300 0.083 0.000 2.705 35 Y HA 0.615 5.165 4.550 -0.000 0.000 0.332 35 Y C 0.855 176.767 175.900 0.020 0.000 1.221 35 Y CA -0.400 57.727 58.100 0.046 0.000 1.059 35 Y CB 0.815 39.284 38.460 0.016 0.000 1.298 35 Y HN 0.694 nan 8.280 nan 0.000 0.459 36 A N 1.078 123.897 122.820 -0.002 0.000 1.940 36 A HA 0.007 4.327 4.320 -0.000 0.000 0.219 36 A C 1.980 179.351 177.584 -0.355 0.000 1.176 36 A CA 2.229 54.200 52.037 -0.109 0.000 0.631 36 A CB -1.697 17.319 19.000 0.026 0.000 0.814 36 A HN 1.272 nan 8.150 nan 0.000 0.446 37 G N -1.692 106.659 108.800 -0.749 0.000 2.422 37 G HA2 0.328 4.288 3.960 -0.000 0.000 0.218 37 G HA3 0.328 4.288 3.960 -0.000 0.000 0.218 37 G C 0.932 175.308 174.900 -0.873 0.000 1.146 37 G CA 1.168 45.806 45.100 -0.769 0.000 0.769 37 G HN 1.555 nan 8.290 nan 0.000 0.547 38 G N -1.830 106.144 108.800 -1.376 0.000 2.470 38 G HA2 0.251 4.211 3.960 -0.000 0.000 0.145 38 G HA3 0.251 4.211 3.960 -0.000 0.000 0.145 38 G C -1.480 173.184 174.900 -0.393 0.000 1.223 38 G CA -0.055 44.701 45.100 -0.573 0.000 1.058 38 G HN 0.563 nan 8.290 nan 0.000 0.469 39 V N 1.078 120.949 119.914 -0.071 0.000 2.435 39 V HA 0.694 4.814 4.120 -0.000 0.000 0.290 39 V C -0.328 175.768 176.094 0.004 0.000 1.030 39 V CA -0.507 61.775 62.300 -0.030 0.000 0.881 39 V CB 1.307 33.011 31.823 -0.200 0.000 0.983 39 V HN 0.891 nan 8.190 nan 0.000 0.445 40 L N 5.623 126.827 121.223 -0.031 0.000 2.322 40 L HA 0.694 5.034 4.340 -0.000 0.000 0.281 40 L C -1.201 175.510 176.870 -0.266 0.000 1.014 40 L CA 0.188 54.964 54.840 -0.106 0.000 0.815 40 L CB 1.198 43.169 42.059 -0.146 0.000 1.247 40 L HN 0.429 nan 8.230 nan 0.000 0.421 41 F N 4.742 124.728 119.950 0.060 0.000 2.444 41 F HA 0.691 5.218 4.527 -0.000 0.000 0.342 41 F C -0.254 175.559 175.800 0.023 0.000 1.121 41 F CA -0.650 57.383 58.000 0.055 0.000 0.997 41 F CB 2.013 41.070 39.000 0.096 0.000 1.130 41 F HN 0.158 nan 8.300 nan 0.000 0.454 42 V N 2.773 122.800 119.914 0.188 0.000 2.569 42 V HA 0.846 4.966 4.120 -0.000 0.000 0.301 42 V C -0.645 175.502 176.094 0.088 0.000 1.044 42 V CA -0.894 61.468 62.300 0.103 0.000 0.874 42 V CB 1.501 33.347 31.823 0.039 0.000 1.002 42 V HN 0.896 nan 8.190 nan 0.000 0.424 43 A N 3.085 125.949 122.820 0.074 0.000 2.414 43 A HA 0.741 5.061 4.320 -0.000 0.000 0.306 43 A C -0.388 177.222 177.584 0.043 0.000 1.054 43 A CA -0.673 51.395 52.037 0.052 0.000 0.724 43 A CB 1.138 20.166 19.000 0.046 0.000 1.267 43 A HN 0.804 nan 8.150 nan 0.000 0.418 44 E N 1.582 121.803 120.200 0.035 0.000 2.383 44 E HA 0.111 4.461 4.350 -0.000 0.000 0.257 44 E C -0.796 175.830 176.600 0.043 0.000 1.079 44 E CA 0.239 56.658 56.400 0.033 0.000 0.934 44 E CB 0.281 29.998 29.700 0.028 0.000 0.978 44 E HN 0.443 nan 8.360 nan 0.000 0.462 45 N N 4.868 123.593 118.700 0.042 0.000 2.599 45 N HA 0.175 4.914 4.740 -0.000 0.000 0.283 45 N C -2.508 173.021 175.510 0.033 0.000 1.160 45 N CA -1.796 51.283 53.050 0.048 0.000 0.869 45 N CB 1.489 40.016 38.487 0.066 0.000 1.448 45 N HN 0.058 nan 8.380 nan 0.000 0.535 46 P HA -0.008 nan 4.420 nan 0.000 0.218 46 P C 0.367 177.670 177.300 0.005 0.000 1.152 46 P CA 0.524 63.630 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 0.455 116.154 115.700 -0.001 0.000 2.558 47 S HA -0.028 4.442 4.470 -0.000 0.000 0.288 47 S C 1.627 176.226 174.600 -0.000 0.000 1.318 47 S CA -0.356 57.834 58.200 -0.017 0.000 1.056 47 S CB 0.323 63.495 63.200 -0.048 0.000 0.853 47 S HN 0.121 nan 8.310 nan 0.000 0.505 48 R N 2.134 122.630 120.500 -0.006 0.000 2.127 48 R HA 0.036 4.376 4.340 -0.000 0.000 0.217 48 R C 1.482 177.790 176.300 0.014 0.000 1.074 48 R CA 1.371 57.475 56.100 0.006 0.000 0.991 48 R CB -0.478 29.823 30.300 0.001 0.000 0.895 48 R HN 0.670 nan 8.270 nan 0.000 0.450 49 S N -0.017 115.683 115.700 -0.000 0.000 2.628 49 S HA 0.293 4.763 4.470 -0.000 0.000 0.246 49 S C 0.582 175.189 174.600 0.013 0.000 1.062 49 S CA -0.706 57.501 58.200 0.011 0.000 1.028 49 S CB 0.211 63.410 63.200 -0.001 0.000 0.985 49 S HN 0.073 nan 8.310 nan 0.000 0.551 50 L N 2.623 123.822 121.223 -0.041 0.000 2.265 50 L HA 0.490 4.830 4.340 -0.000 0.000 0.288 50 L C -0.281 176.652 176.870 0.105 0.000 1.058 50 L CA -0.265 54.523 54.840 -0.087 0.000 0.809 50 L CB 1.004 42.794 42.059 -0.449 0.000 1.179 50 L HN 0.211 nan 8.230 nan 0.000 0.429 51 Q N 2.711 122.697 119.800 0.309 0.000 2.309 51 Q HA 0.320 4.659 4.340 -0.000 0.000 0.264 51 Q C -0.098 176.179 176.000 0.461 0.000 1.008 51 Q CA -0.703 55.288 55.803 0.313 0.000 0.853 51 Q CB 2.228 31.106 28.738 0.234 0.000 1.314 51 Q HN 0.514 nan 8.270 nan 0.000 0.448 52 K N 0.901 121.474 120.400 0.289 0.000 2.402 52 K HA 0.354 4.674 4.320 -0.000 0.000 0.204 52 K C -0.012 176.590 176.600 0.003 0.000 1.056 52 K CA 0.086 56.444 56.287 0.119 0.000 1.069 52 K CB 0.724 33.194 32.500 -0.051 0.000 0.888 52 K HN 0.357 nan 8.250 nan 0.000 0.546 53 I N 0.774 121.395 120.570 0.085 0.000 2.569 53 I HA 0.325 4.494 4.170 -0.000 0.000 0.296 53 I C -0.798 175.379 176.117 0.100 0.000 1.028 53 I CA -0.959 60.349 61.300 0.014 0.000 1.082 53 I CB 2.219 40.227 38.000 0.015 0.000 1.264 53 I HN 0.006 nan 8.210 nan 0.000 0.429 54 S N 3.508 119.178 115.700 -0.049 0.000 2.552 54 S HA 0.244 4.714 4.470 -0.000 0.000 0.272 54 S C -1.268 172.813 174.600 -0.865 0.000 1.150 54 S CA -0.733 57.243 58.200 -0.373 0.000 0.849 54 S CB 1.701 64.790 63.200 -0.185 0.000 1.113 54 S HN 0.690 nan 8.310 nan 0.000 0.458 55 E N 2.413 121.784 120.200 -1.383 0.000 2.373 55 E HA 0.306 4.655 4.350 -0.000 0.000 0.267 55 E C 0.170 176.593 176.600 -0.295 0.000 1.032 55 E CA -0.195 55.678 56.400 -0.877 0.000 0.889 55 E CB 0.542 29.835 29.700 -0.678 0.000 0.984 55 E HN 0.655 nan 8.360 nan 0.000 0.425 56 L N 3.426 124.615 121.223 -0.057 0.000 2.515 56 L HA 0.259 4.599 4.340 -0.000 0.000 0.202 56 L C 0.090 177.091 176.870 0.219 0.000 1.056 56 L CA 0.001 54.890 54.840 0.080 0.000 0.847 56 L CB 0.368 42.535 42.059 0.180 0.000 1.131 56 L HN 0.590 nan 8.230 nan 0.000 0.484 57 Y N -0.804 119.526 120.300 0.050 0.000 2.840 57 Y HA 0.137 4.687 4.550 -0.000 0.000 0.324 57 Y C 0.364 176.317 175.900 0.088 0.000 1.378 57 Y CA -1.060 57.081 58.100 0.069 0.000 1.077 57 Y CB 0.740 39.254 38.460 0.090 0.000 1.361 57 Y HN -0.090 nan 8.280 nan 0.000 0.459 58 D N 0.266 120.591 120.400 -0.125 0.000 2.160 58 D HA -0.193 4.446 4.640 -0.000 0.000 0.189 58 D C 1.050 177.397 176.300 0.079 0.000 1.003 58 D CA 1.906 55.884 54.000 -0.037 0.000 0.846 58 D CB 0.124 40.924 40.800 -0.001 0.000 0.949 58 D HN 0.368 nan 8.370 nan 0.000 0.446 59 R N -0.290 120.274 120.500 0.106 0.000 2.509 59 R HA 0.249 4.589 4.340 -0.000 0.000 0.300 59 R C -0.435 175.956 176.300 0.151 0.000 0.985 59 R CA -0.027 56.104 56.100 0.052 0.000 1.092 59 R CB 1.452 31.644 30.300 -0.180 0.000 1.237 59 R HN 0.037 nan 8.270 nan 0.000 0.546 60 V N 0.253 120.302 119.914 0.225 0.000 2.487 60 V HA 0.659 4.779 4.120 -0.000 0.000 0.298 60 V C 0.400 176.666 176.094 0.287 0.000 1.028 60 V CA -0.919 61.540 62.300 0.265 0.000 0.860 60 V CB 1.864 33.847 31.823 0.266 0.000 0.991 60 V HN 0.262 nan 8.190 nan 0.000 0.427 61 G N 2.469 111.487 108.800 0.364 0.000 2.568 61 G HA2 0.795 4.754 3.960 -0.000 0.000 0.313 61 G HA3 0.795 4.754 3.960 -0.000 0.000 0.313 61 G C -1.789 173.272 174.900 0.269 0.000 1.227 61 G CA -0.638 44.664 45.100 0.337 0.000 0.979 61 G HN 0.603 nan 8.290 nan 0.000 0.486 62 F N 0.309 120.136 119.950 -0.205 0.000 2.569 62 F HA 0.745 5.272 4.527 -0.000 0.000 0.312 62 F C -0.409 175.125 175.800 -0.442 0.000 1.109 62 F CA -0.708 57.169 58.000 -0.206 0.000 0.919 62 F CB 2.067 40.994 39.000 -0.122 0.000 1.211 62 F HN 0.801 nan 8.300 nan 0.000 0.446 63 A N 3.855 126.136 122.820 -0.898 0.000 2.515 63 A HA 0.981 5.301 4.320 -0.000 0.000 0.298 63 A C -1.810 175.201 177.584 -0.956 0.000 1.059 63 A CA -0.223 51.370 52.037 -0.740 0.000 0.698 63 A CB 1.474 20.271 19.000 -0.339 0.000 1.289 63 A HN 1.672 nan 8.150 nan 0.000 0.404 64 A N 0.112 122.449 122.820 -0.806 0.000 2.549 64 A HA 0.957 5.276 4.320 -0.000 0.000 0.297 64 A C -0.420 176.750 177.584 -0.691 0.000 1.061 64 A CA 0.045 51.577 52.037 -0.843 0.000 0.690 64 A CB 1.400 19.745 19.000 -1.092 0.000 1.287 64 A HN 2.529 nan 8.150 nan 0.000 0.402 65 A N 0.203 122.800 122.820 -0.373 0.000 2.380 65 A HA 1.022 5.342 4.320 -0.000 0.000 0.315 65 A C 0.487 178.134 177.584 0.105 0.000 1.101 65 A CA 0.244 52.205 52.037 -0.127 0.000 0.771 65 A CB 1.218 20.191 19.000 -0.044 0.000 1.287 65 A HN 2.895 nan 8.150 nan 0.000 0.436 66 G N 0.491 109.449 108.800 0.263 0.000 2.295 66 G HA2 0.023 3.983 3.960 -0.000 0.000 0.195 66 G HA3 0.023 3.983 3.960 -0.000 0.000 0.195 66 G C -0.409 174.693 174.900 0.337 0.000 1.269 66 G CA -0.232 45.038 45.100 0.283 0.000 1.170 66 G HN 0.858 nan 8.290 nan 0.000 0.511 67 K N 0.596 121.090 120.400 0.156 0.000 2.349 67 K HA 0.423 4.742 4.320 -0.000 0.000 0.289 67 K C 1.237 177.624 176.600 -0.355 0.000 1.064 67 K CA -0.208 56.058 56.287 -0.034 0.000 0.947 67 K CB 0.243 32.682 32.500 -0.101 0.000 1.007 67 K HN 0.444 nan 8.250 nan 0.000 0.478 68 F N 5.376 124.980 119.950 -0.578 0.000 2.069 68 F HA -0.298 4.229 4.527 -0.000 0.000 0.298 68 F C 1.695 176.946 175.800 -0.914 0.000 1.113 68 F CA 2.524 59.825 58.000 -1.163 0.000 1.214 68 F CB -0.304 38.399 39.000 -0.495 0.000 0.978 68 F HN 0.820 nan 8.300 nan 0.000 0.474 69 N N -0.496 117.948 118.700 -0.427 0.000 2.205 69 N HA -0.228 4.512 4.740 -0.000 0.000 0.186 69 N C 1.477 176.690 175.510 -0.494 0.000 1.015 69 N CA 1.819 54.628 53.050 -0.400 0.000 0.862 69 N CB -0.621 37.779 38.487 -0.146 0.000 0.986 69 N HN 0.532 nan 8.380 nan 0.000 0.429 70 E N -0.292 119.572 120.200 -0.559 0.000 2.051 70 E HA -0.096 4.254 4.350 -0.000 0.000 0.189 70 E C 1.546 177.983 176.600 -0.272 0.000 0.979 70 E CA 1.200 57.214 56.400 -0.645 0.000 0.803 70 E CB -0.211 28.874 29.700 -1.024 0.000 0.761 70 E HN 0.681 nan 8.360 nan 0.000 0.451 71 F N 0.841 120.695 119.950 -0.161 0.000 2.456 71 F HA 0.091 4.618 4.527 -0.000 0.000 0.298 71 F C 1.586 177.344 175.800 -0.070 0.000 1.104 71 F CA 0.814 58.813 58.000 -0.002 0.000 1.435 71 F CB -0.612 38.427 39.000 0.065 0.000 1.078 71 F HN -0.127 nan 8.300 nan 0.000 0.546 72 D N 0.574 120.760 120.400 -0.357 0.000 2.144 72 D HA -0.189 4.451 4.640 -0.000 0.000 0.200 72 D C 1.975 178.165 176.300 -0.183 0.000 0.978 72 D CA 1.332 55.109 54.000 -0.372 0.000 0.833 72 D CB -0.271 39.983 40.800 -0.909 0.000 0.961 72 D HN 0.135 nan 8.370 nan 0.000 0.470 73 N N -0.016 118.604 118.700 -0.133 0.000 2.061 73 N HA -0.150 4.590 4.740 -0.000 0.000 0.193 73 N C 2.003 177.565 175.510 0.087 0.000 1.030 73 N CA 0.882 53.938 53.050 0.008 0.000 0.856 73 N CB -0.295 38.256 38.487 0.106 0.000 1.023 73 N HN 0.320 nan 8.380 nan 0.000 0.424 74 L N 0.758 122.089 121.223 0.181 0.000 2.093 74 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 74 L C 2.682 179.660 176.870 0.180 0.000 1.085 74 L CA 0.753 55.764 54.840 0.285 0.000 0.755 74 L CB -0.331 41.943 42.059 0.358 0.000 0.904 74 L HN 0.166 nan 8.230 nan 0.000 0.435 75 R N 0.550 120.959 120.500 -0.151 0.000 2.080 75 R HA -0.195 4.145 4.340 -0.000 0.000 0.236 75 R C 2.493 178.643 176.300 -0.249 0.000 1.137 75 R CA 1.749 57.478 56.100 -0.618 0.000 0.943 75 R CB -0.101 29.765 30.300 -0.723 0.000 0.846 75 R HN 0.276 nan 8.270 nan 0.000 0.431 76 R N -0.848 119.574 120.500 -0.130 0.000 2.096 76 R HA -0.069 4.271 4.340 -0.000 0.000 0.235 76 R C 2.384 178.677 176.300 -0.011 0.000 1.127 76 R CA 1.241 57.303 56.100 -0.064 0.000 0.968 76 R CB -0.470 29.804 30.300 -0.044 0.000 0.861 76 R HN 0.403 nan 8.270 nan 0.000 0.440 77 G N 0.233 109.049 108.800 0.027 0.000 2.418 77 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.217 77 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.217 77 G C 1.481 176.396 174.900 0.026 0.000 1.158 77 G CA 0.826 45.952 45.100 0.042 0.000 0.771 77 G HN 0.453 nan 8.290 nan 0.000 0.545 78 G N 0.992 109.807 108.800 0.025 0.000 2.402 78 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.216 78 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.216 78 G C 1.776 176.714 174.900 0.062 0.000 1.162 78 G CA 0.744 45.823 45.100 -0.034 0.000 0.777 78 G HN 0.429 nan 8.290 nan 0.000 0.539 79 I N 0.368 120.958 120.570 0.033 0.000 2.208 79 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 79 I C 2.839 178.994 176.117 0.064 0.000 1.097 79 I CA 1.566 62.895 61.300 0.048 0.000 1.363 79 I CB -0.176 37.821 38.000 -0.005 0.000 1.051 79 I HN 0.204 nan 8.210 nan 0.000 0.413 80 Q N 0.955 120.784 119.800 0.049 0.000 2.061 80 Q HA -0.268 4.072 4.340 -0.000 0.000 0.204 80 Q C 2.082 178.114 176.000 0.054 0.000 0.984 80 Q CA 2.069 57.898 55.803 0.043 0.000 0.846 80 Q CB -0.574 28.188 28.738 0.039 0.000 0.902 80 Q HN 0.497 nan 8.270 nan 0.000 0.421 81 F N 0.175 120.086 119.950 -0.064 0.000 2.102 81 F HA -0.105 4.422 4.527 -0.000 0.000 0.298 81 F C 1.952 177.698 175.800 -0.090 0.000 1.105 81 F CA 1.726 59.675 58.000 -0.085 0.000 1.239 81 F CB -0.750 38.162 39.000 -0.147 0.000 0.991 81 F HN 0.160 nan 8.300 nan 0.000 0.474 82 A N 0.187 123.017 122.820 0.016 0.000 1.865 82 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 82 A C 1.980 179.416 177.584 -0.247 0.000 1.191 82 A CA 2.124 54.046 52.037 -0.191 0.000 0.623 82 A CB -1.169 17.802 19.000 -0.047 0.000 0.826 82 A HN 0.467 nan 8.150 nan 0.000 0.444 83 D N -0.813 119.597 120.400 0.017 0.000 2.144 83 D HA -0.077 4.563 4.640 -0.000 0.000 0.199 83 D C 2.020 178.347 176.300 0.045 0.000 0.984 83 D CA 1.726 55.811 54.000 0.141 0.000 0.834 83 D CB -0.591 40.283 40.800 0.124 0.000 0.955 83 D HN 0.413 nan 8.370 nan 0.000 0.465 84 T N 0.957 115.474 114.554 -0.061 0.000 2.737 84 T HA -0.095 4.255 4.350 -0.000 0.000 0.265 84 T C 1.939 176.586 174.700 -0.089 0.000 1.038 84 T CA 0.732 62.793 62.100 -0.065 0.000 1.144 84 T CB 0.156 68.955 68.868 -0.115 0.000 0.866 84 T HN -0.005 nan 8.240 nan 0.000 0.434 85 R N 0.872 121.207 120.500 -0.276 0.000 2.083 85 R HA -0.002 4.338 4.340 -0.000 0.000 0.237 85 R C 2.803 179.101 176.300 -0.004 0.000 1.137 85 R CA 1.627 57.614 56.100 -0.188 0.000 0.951 85 R CB -1.451 28.574 30.300 -0.457 0.000 0.851 85 R HN 0.506 nan 8.270 nan 0.000 0.434 86 G N -0.350 108.403 108.800 -0.077 0.000 2.442 86 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.219 86 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.219 86 G C 1.475 176.463 174.900 0.147 0.000 1.141 86 G CA 0.802 45.945 45.100 0.072 0.000 0.763 86 G HN 0.380 nan 8.290 nan 0.000 0.554 87 Y N 1.862 122.172 120.300 0.016 0.000 2.200 87 Y HA 0.136 4.686 4.550 -0.000 0.000 0.290 87 Y C 2.887 178.741 175.900 -0.077 0.000 1.137 87 Y CA 1.110 59.203 58.100 -0.012 0.000 1.163 87 Y CB -0.365 38.081 38.460 -0.023 0.000 0.988 87 Y HN 0.239 nan 8.280 nan 0.000 0.518 88 A N -0.976 121.748 122.820 -0.158 0.000 1.898 88 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 88 A C 1.325 178.526 177.584 -0.639 0.000 1.181 88 A CA 1.851 53.623 52.037 -0.443 0.000 0.620 88 A CB -0.809 17.906 19.000 -0.475 0.000 0.819 88 A HN 0.581 nan 8.150 nan 0.000 0.442 89 Y N -1.907 118.318 120.300 -0.125 0.000 2.901 89 Y HA 0.495 5.045 4.550 -0.000 0.000 0.160 89 Y C 0.388 176.239 175.900 -0.082 0.000 0.910 89 Y CA -0.023 58.017 58.100 -0.099 0.000 1.697 89 Y CB 0.122 38.533 38.460 -0.081 0.000 1.198 89 Y HN 0.254 nan 8.280 nan 0.000 0.416 90 D N -1.865 118.630 120.400 0.159 0.000 2.609 90 D HA 0.329 4.969 4.640 -0.000 0.000 0.239 90 D C 0.216 176.595 176.300 0.131 0.000 1.229 90 D CA -0.544 53.515 54.000 0.097 0.000 0.808 90 D CB 1.428 42.269 40.800 0.068 0.000 1.448 90 D HN 0.086 nan 8.370 nan 0.000 0.433 91 R N 0.531 121.141 120.500 0.183 0.000 2.103 91 R HA -0.065 4.275 4.340 -0.000 0.000 0.242 91 R C 1.499 177.970 176.300 0.286 0.000 1.142 91 R CA 0.794 57.098 56.100 0.340 0.000 0.960 91 R CB -0.093 30.397 30.300 0.318 0.000 0.858 91 R HN 0.257 nan 8.270 nan 0.000 0.439 92 R N 0.981 121.574 120.500 0.155 0.000 2.341 92 R HA -0.068 4.272 4.340 -0.000 0.000 0.213 92 R C 0.834 177.175 176.300 0.069 0.000 1.082 92 R CA 0.900 57.046 56.100 0.077 0.000 1.017 92 R CB -0.217 30.051 30.300 -0.052 0.000 0.860 92 R HN 0.381 nan 8.270 nan 0.000 0.473 93 D N -0.155 120.276 120.400 0.052 0.000 2.354 93 D HA 0.005 4.645 4.640 -0.000 0.000 0.209 93 D C 0.131 176.407 176.300 -0.039 0.000 1.015 93 D CA 0.226 54.218 54.000 -0.013 0.000 0.867 93 D CB 0.646 41.416 40.800 -0.049 0.000 0.933 93 D HN -0.102 nan 8.370 nan 0.000 0.520 94 V N 2.046 121.939 119.914 -0.034 0.000 2.488 94 V HA 0.230 4.350 4.120 -0.000 0.000 0.277 94 V C 0.711 176.826 176.094 0.034 0.000 1.046 94 V CA -0.019 62.212 62.300 -0.114 0.000 0.986 94 V CB 1.163 32.686 31.823 -0.500 0.000 0.989 94 V HN 0.144 nan 8.190 nan 0.000 0.475 95 T N 1.181 115.758 114.554 0.039 0.000 2.906 95 T HA 0.563 4.913 4.350 -0.000 0.000 0.295 95 T C 1.130 175.876 174.700 0.077 0.000 1.075 95 T CA -0.003 62.150 62.100 0.088 0.000 1.005 95 T CB 1.852 70.765 68.868 0.076 0.000 1.136 95 T HN 0.611 nan 8.240 nan 0.000 0.498 96 G N 0.348 109.222 108.800 0.124 0.000 2.422 96 G HA2 -0.174 3.785 3.960 -0.000 0.000 0.218 96 G HA3 -0.174 3.785 3.960 -0.000 0.000 0.218 96 G C 1.415 176.255 174.900 -0.099 0.000 1.146 96 G CA 0.686 45.869 45.100 0.138 0.000 0.769 96 G HN 0.845 nan 8.290 nan 0.000 0.547 97 R N 0.293 120.684 120.500 -0.182 0.000 2.081 97 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 97 R C 2.539 178.632 176.300 -0.345 0.000 1.131 97 R CA 1.831 57.603 56.100 -0.546 0.000 0.960 97 R CB -0.417 29.765 30.300 -0.197 0.000 0.856 97 R HN 0.547 nan 8.270 nan 0.000 0.436 98 Q N 0.468 120.173 119.800 -0.157 0.000 2.084 98 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 98 Q C 2.197 178.094 176.000 -0.171 0.000 0.978 98 Q CA 1.490 57.230 55.803 -0.106 0.000 0.844 98 Q CB -0.071 28.669 28.738 0.004 0.000 0.898 98 Q HN 0.419 nan 8.270 nan 0.000 0.426 99 L N 0.362 121.509 121.223 -0.127 0.000 2.093 99 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 99 L C 2.591 179.351 176.870 -0.182 0.000 1.085 99 L CA 1.097 55.820 54.840 -0.195 0.000 0.755 99 L CB -0.474 41.587 42.059 0.004 0.000 0.904 99 L HN 0.301 nan 8.230 nan 0.000 0.435 100 A N -0.108 122.636 122.820 -0.127 0.000 1.933 100 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 100 A C 2.134 179.642 177.584 -0.128 0.000 1.175 100 A CA 1.959 53.947 52.037 -0.081 0.000 0.628 100 A CB -0.668 18.100 19.000 -0.386 0.000 0.814 100 A HN 0.469 nan 8.150 nan 0.000 0.444 101 N N 0.253 118.816 118.700 -0.229 0.000 2.120 101 N HA -0.127 4.613 4.740 -0.000 0.000 0.188 101 N C 1.702 177.083 175.510 -0.215 0.000 1.024 101 N CA 1.692 54.625 53.050 -0.195 0.000 0.852 101 N CB -0.536 37.836 38.487 -0.191 0.000 1.003 101 N HN 0.189 nan 8.380 nan 0.000 0.424 102 V N 0.245 119.941 119.914 -0.363 0.000 2.358 102 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 102 V C 1.627 177.518 176.094 -0.338 0.000 1.047 102 V CA 1.511 63.507 62.300 -0.507 0.000 1.035 102 V CB -0.627 30.564 31.823 -1.053 0.000 0.658 102 V HN 0.260 nan 8.190 nan 0.000 0.452 103 Y N 0.649 120.836 120.300 -0.188 0.000 2.181 103 Y HA -0.099 4.451 4.550 -0.000 0.000 0.288 103 Y C 2.508 178.361 175.900 -0.079 0.000 1.146 103 Y CA 1.259 59.304 58.100 -0.092 0.000 1.164 103 Y CB -1.148 37.298 38.460 -0.024 0.000 0.982 103 Y HN 0.302 nan 8.280 nan 0.000 0.515 104 A N -0.207 122.648 122.820 0.058 0.000 1.902 104 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 104 A C 2.251 179.822 177.584 -0.023 0.000 1.181 104 A CA 1.880 53.917 52.037 -0.001 0.000 0.623 104 A CB -0.858 18.120 19.000 -0.037 0.000 0.818 104 A HN 0.556 nan 8.150 nan 0.000 0.443 105 Q N -0.657 119.112 119.800 -0.052 0.000 2.084 105 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 105 Q C 1.934 177.911 176.000 -0.039 0.000 0.978 105 Q CA 2.162 57.931 55.803 -0.056 0.000 0.844 105 Q CB -0.363 28.322 28.738 -0.088 0.000 0.898 105 Q HN 0.570 nan 8.270 nan 0.000 0.426 106 T N 1.546 116.076 114.554 -0.040 0.000 2.737 106 T HA -0.098 4.252 4.350 -0.000 0.000 0.265 106 T C 1.844 176.534 174.700 -0.017 0.000 1.038 106 T CA 1.187 63.270 62.100 -0.028 0.000 1.144 106 T CB -0.195 68.669 68.868 -0.007 0.000 0.866 106 T HN 0.232 nan 8.240 nan 0.000 0.434 107 L N 0.679 121.917 121.223 0.024 0.000 2.093 107 L HA -0.002 4.338 4.340 -0.000 0.000 0.208 107 L C 2.988 179.894 176.870 0.060 0.000 1.085 107 L CA 1.253 56.113 54.840 0.035 0.000 0.755 107 L CB -0.915 41.180 42.059 0.060 0.000 0.904 107 L HN 0.383 nan 8.230 nan 0.000 0.435 108 G N -0.912 107.907 108.800 0.032 0.000 2.421 108 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.216 108 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.216 108 G C 1.555 176.512 174.900 0.095 0.000 1.171 108 G CA 1.314 46.449 45.100 0.059 0.000 0.775 108 G HN 0.269 nan 8.290 nan 0.000 0.543 109 T N 1.306 115.882 114.554 0.036 0.000 2.708 109 T HA -0.049 4.301 4.350 -0.000 0.000 0.266 109 T C 2.401 177.109 174.700 0.013 0.000 1.037 109 T CA 1.021 63.132 62.100 0.019 0.000 1.146 109 T CB -0.179 68.681 68.868 -0.013 0.000 0.865 109 T HN 0.236 nan 8.240 nan 0.000 0.435 110 I N 0.309 120.866 120.570 -0.022 0.000 2.208 110 I HA -0.164 4.006 4.170 -0.000 0.000 0.245 110 I C 2.117 178.254 176.117 0.035 0.000 1.097 110 I CA 1.365 62.617 61.300 -0.080 0.000 1.363 110 I CB -0.368 37.459 38.000 -0.287 0.000 1.051 110 I HN 0.158 nan 8.210 nan 0.000 0.413 111 F N 1.708 121.650 119.950 -0.014 0.000 2.171 111 F HA -0.252 4.275 4.527 -0.000 0.000 0.300 111 F C 2.649 178.472 175.800 0.038 0.000 1.090 111 F CA 2.009 60.039 58.000 0.051 0.000 1.293 111 F CB -0.305 38.751 39.000 0.094 0.000 1.013 111 F HN 0.133 nan 8.300 nan 0.000 0.486 112 T N -4.005 110.575 114.554 0.044 0.000 3.037 112 T HA 0.132 4.482 4.350 -0.000 0.000 0.252 112 T C 1.448 176.112 174.700 -0.061 0.000 1.073 112 T CA 0.792 62.867 62.100 -0.040 0.000 1.091 112 T CB -0.019 68.888 68.868 0.065 0.000 0.935 112 T HN 0.399 nan 8.240 nan 0.000 0.488 113 E N -0.029 120.147 120.200 -0.040 0.000 2.453 113 E HA 0.221 4.571 4.350 -0.000 0.000 0.211 113 E C 0.549 177.127 176.600 -0.036 0.000 0.897 113 E CA -0.260 56.120 56.400 -0.034 0.000 1.063 113 E CB 0.498 30.188 29.700 -0.018 0.000 1.080 113 E HN 0.346 nan 8.360 nan 0.000 0.512 114 Q N 0.486 120.262 119.800 -0.039 0.000 2.492 114 Q HA 0.185 4.525 4.340 -0.000 0.000 0.238 114 Q C 0.870 176.857 176.000 -0.020 0.000 1.045 114 Q CA 0.498 56.289 55.803 -0.020 0.000 0.934 114 Q CB 1.051 29.784 28.738 -0.009 0.000 1.276 114 Q HN 0.149 nan 8.270 nan 0.000 0.521 115 A N 2.777 125.598 122.820 0.001 0.000 1.902 115 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 115 A C 0.514 178.092 177.584 -0.011 0.000 1.181 115 A CA 1.607 53.641 52.037 -0.006 0.000 0.623 115 A CB -0.130 18.875 19.000 0.007 0.000 0.818 115 A HN 0.553 nan 8.150 nan 0.000 0.443 116 K N -0.234 120.178 120.400 0.020 0.000 2.426 116 K HA 0.450 4.770 4.320 -0.000 0.000 0.251 116 K C -3.130 173.519 176.600 0.081 0.000 0.941 116 K CA -2.478 53.823 56.287 0.023 0.000 0.808 116 K CB 2.201 34.722 32.500 0.034 0.000 1.265 116 K HN -0.009 nan 8.250 nan 0.000 0.432 117 P HA 0.040 nan 4.420 nan 0.000 0.274 117 P C -1.036 176.470 177.300 0.344 0.000 1.246 117 P CA -0.229 62.977 63.100 0.177 0.000 0.795 117 P CB 0.335 32.122 31.700 0.144 0.000 1.006 118 Y N 0.374 120.768 120.300 0.156 0.000 2.436 118 Y HA 0.103 4.653 4.550 -0.000 0.000 0.343 118 Y C 1.148 177.131 175.900 0.137 0.000 1.008 118 Y CA -0.356 57.822 58.100 0.130 0.000 1.241 118 Y CB -0.044 38.503 38.460 0.145 0.000 1.153 118 Y HN 0.353 nan 8.280 nan 0.000 0.521 119 E N 3.535 123.822 120.200 0.145 0.000 2.148 119 E HA 0.295 4.645 4.350 -0.000 0.000 0.308 119 E C -0.595 176.092 176.600 0.144 0.000 1.278 119 E CA -0.300 56.156 56.400 0.093 0.000 1.368 119 E CB -0.084 29.632 29.700 0.027 0.000 1.229 119 E HN 0.363 nan 8.360 nan 0.000 0.494 120 V N -1.576 118.474 119.914 0.228 0.000 3.049 120 V HA 0.575 4.695 4.120 -0.000 0.000 0.309 120 V C -0.883 175.323 176.094 0.187 0.000 1.148 120 V CA -1.054 61.384 62.300 0.231 0.000 0.990 120 V CB 2.432 34.429 31.823 0.290 0.000 1.039 120 V HN 0.278 nan 8.190 nan 0.000 0.430 121 E N 2.144 122.395 120.200 0.084 0.000 2.256 121 E HA 0.712 5.062 4.350 -0.000 0.000 0.268 121 E C -1.757 174.763 176.600 -0.132 0.000 0.877 121 E CA -0.754 55.649 56.400 0.005 0.000 0.757 121 E CB 2.151 31.862 29.700 0.018 0.000 1.183 121 E HN 0.852 nan 8.360 nan 0.000 0.418 122 L N 2.992 124.109 121.223 -0.176 0.000 2.346 122 L HA 0.619 4.959 4.340 -0.000 0.000 0.274 122 L C -0.663 176.048 176.870 -0.265 0.000 1.007 122 L CA -1.177 53.449 54.840 -0.357 0.000 0.818 122 L CB 1.908 43.708 42.059 -0.432 0.000 1.284 122 L HN 0.591 nan 8.230 nan 0.000 0.424 123 C N 3.262 122.362 119.300 -0.333 0.000 2.369 123 C HA 0.768 5.228 4.460 -0.000 0.000 0.322 123 C C -0.300 174.662 174.990 -0.047 0.000 1.258 123 C CA -0.337 58.618 59.018 -0.105 0.000 1.487 123 C CB 1.058 28.805 27.740 0.011 0.000 2.165 123 C HN 0.567 nan 8.230 nan 0.000 0.483 124 V N 5.778 125.775 119.914 0.138 0.000 2.417 124 V HA 0.828 4.948 4.120 -0.000 0.000 0.291 124 V C 0.465 176.769 176.094 0.350 0.000 1.024 124 V CA -0.025 62.439 62.300 0.273 0.000 0.861 124 V CB 1.377 33.390 31.823 0.317 0.000 0.985 124 V HN 1.167 nan 8.190 nan 0.000 0.436 125 A N 4.141 127.191 122.820 0.384 0.000 2.413 125 A HA 0.913 5.233 4.320 -0.000 0.000 0.307 125 A C -0.762 176.995 177.584 0.288 0.000 1.087 125 A CA -0.621 51.602 52.037 0.310 0.000 0.750 125 A CB 1.839 21.010 19.000 0.285 0.000 1.296 125 A HN 0.815 nan 8.150 nan 0.000 0.423 126 E N 0.612 120.930 120.200 0.196 0.000 2.292 126 E HA 0.582 4.932 4.350 -0.000 0.000 0.272 126 E C -1.151 175.497 176.600 0.080 0.000 0.881 126 E CA -0.701 55.795 56.400 0.159 0.000 0.754 126 E CB 2.117 31.924 29.700 0.178 0.000 1.201 126 E HN 0.863 nan 8.360 nan 0.000 0.425 127 V N 0.412 120.355 119.914 0.049 0.000 3.096 127 V HA 0.922 5.041 4.120 -0.000 0.000 0.319 127 V C 0.236 176.312 176.094 -0.030 0.000 1.103 127 V CA -0.568 61.733 62.300 0.002 0.000 1.016 127 V CB 1.194 33.014 31.823 -0.005 0.000 1.090 127 V HN 0.833 nan 8.190 nan 0.000 0.449 128 A N 0.669 123.477 122.820 -0.020 0.000 2.448 128 A HA 0.349 4.669 4.320 -0.000 0.000 0.239 128 A C 0.392 177.967 177.584 -0.016 0.000 1.080 128 A CA -0.187 51.853 52.037 0.006 0.000 0.779 128 A CB -0.472 18.539 19.000 0.018 0.000 1.026 128 A HN 0.996 nan 8.150 nan 0.000 0.499 129 H N -0.525 118.590 119.070 0.075 0.000 2.679 129 H HA 0.055 4.611 4.556 -0.000 0.000 0.369 129 H C -0.399 174.996 175.328 0.110 0.000 1.178 129 H CA 0.523 56.635 56.048 0.107 0.000 1.419 129 H CB 0.370 30.194 29.762 0.102 0.000 1.458 129 H HN 0.676 nan 8.280 nan 0.000 0.605 130 Y N 0.596 120.987 120.300 0.152 0.000 2.805 130 Y HA -0.010 4.540 4.550 -0.000 0.000 0.331 130 Y C 1.349 177.295 175.900 0.077 0.000 1.241 130 Y CA 1.369 59.522 58.100 0.087 0.000 1.546 130 Y CB -0.120 38.385 38.460 0.075 0.000 1.248 130 Y HN 0.961 nan 8.280 nan 0.000 0.559 131 G N 3.754 112.228 108.800 -0.543 0.000 2.148 131 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.254 131 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.254 131 G C -0.016 174.797 174.900 -0.144 0.000 0.981 131 G CA 0.259 45.113 45.100 -0.411 0.000 0.670 131 G HN 0.631 nan 8.290 nan 0.000 0.528 132 E N 0.229 120.390 120.200 -0.065 0.000 2.222 132 E HA 0.588 4.938 4.350 -0.000 0.000 0.267 132 E C -0.072 176.514 176.600 -0.023 0.000 0.963 132 E CA -0.191 56.203 56.400 -0.011 0.000 0.837 132 E CB 1.170 30.905 29.700 0.058 0.000 1.183 132 E HN 0.282 nan 8.360 nan 0.000 0.403 133 T N 0.191 114.738 114.554 -0.012 0.000 2.758 133 T HA 0.551 4.901 4.350 -0.000 0.000 0.285 133 T C -0.388 174.313 174.700 0.002 0.000 0.981 133 T CA -0.923 61.169 62.100 -0.015 0.000 0.965 133 T CB 0.901 69.758 68.868 -0.018 0.000 0.927 133 T HN 0.381 nan 8.240 nan 0.000 0.448 134 K N 2.583 122.983 120.400 0.000 0.000 2.587 134 K HA 0.231 4.551 4.320 -0.000 0.000 0.256 134 K C -0.657 175.940 176.600 -0.005 0.000 0.974 134 K CA -0.650 55.642 56.287 0.009 0.000 0.855 134 K CB 1.794 34.315 32.500 0.034 0.000 1.292 134 K HN 0.561 nan 8.250 nan 0.000 0.444 135 R N 3.613 124.107 120.500 -0.010 0.000 2.583 135 R HA 0.039 4.379 4.340 -0.000 0.000 0.274 135 R C -2.156 174.127 176.300 -0.027 0.000 0.998 135 R CA -1.006 55.081 56.100 -0.021 0.000 1.081 135 R CB 0.016 30.299 30.300 -0.028 0.000 0.940 135 R HN 0.386 nan 8.270 nan 0.000 0.413 136 P HA -0.043 nan 4.420 nan 0.000 0.268 136 P C -0.954 176.303 177.300 -0.071 0.000 1.208 136 P CA 0.385 63.461 63.100 -0.040 0.000 0.777 136 P CB 0.559 32.231 31.700 -0.048 0.000 0.875 137 E N 1.245 121.403 120.200 -0.069 0.000 2.187 137 E HA 0.483 4.832 4.350 -0.000 0.000 0.268 137 E C -0.848 175.611 176.600 -0.234 0.000 0.896 137 E CA -0.630 55.655 56.400 -0.192 0.000 0.766 137 E CB 1.278 30.904 29.700 -0.123 0.000 1.142 137 E HN 0.301 nan 8.360 nan 0.000 0.408 138 L N 3.380 124.363 121.223 -0.400 0.000 2.356 138 L HA 0.496 4.836 4.340 -0.000 0.000 0.277 138 L C -1.187 175.400 176.870 -0.472 0.000 0.996 138 L CA -0.895 53.775 54.840 -0.283 0.000 0.822 138 L CB 0.712 42.660 42.059 -0.186 0.000 1.256 138 L HN 0.503 nan 8.230 nan 0.000 0.413 139 Y N 2.085 122.386 120.300 0.002 0.000 2.429 139 Y HA 0.567 5.117 4.550 -0.000 0.000 0.342 139 Y C -0.034 175.850 175.900 -0.026 0.000 1.004 139 Y CA -0.753 57.339 58.100 -0.013 0.000 1.075 139 Y CB 1.898 40.366 38.460 0.013 0.000 1.214 139 Y HN 0.429 nan 8.280 nan 0.000 0.455 140 R N 3.658 124.213 120.500 0.092 0.000 2.393 140 R HA 0.604 4.944 4.340 -0.000 0.000 0.315 140 R C -2.021 174.282 176.300 0.004 0.000 0.952 140 R CA -0.716 55.393 56.100 0.016 0.000 0.842 140 R CB 0.741 31.024 30.300 -0.029 0.000 1.163 140 R HN 0.768 nan 8.270 nan 0.000 0.450 141 I N 3.591 124.146 120.570 -0.026 0.000 2.406 141 I HA 0.242 4.412 4.170 -0.000 0.000 0.290 141 I C 0.756 176.827 176.117 -0.076 0.000 0.999 141 I CA -0.353 60.921 61.300 -0.043 0.000 1.124 141 I CB 2.014 40.008 38.000 -0.011 0.000 1.289 141 I HN 0.622 nan 8.210 nan 0.000 0.441 142 T N 1.355 115.830 114.554 -0.130 0.000 2.884 142 T HA 0.300 4.650 4.350 -0.000 0.000 0.277 142 T C 1.169 175.744 174.700 -0.208 0.000 0.976 142 T CA -0.337 61.650 62.100 -0.189 0.000 0.956 142 T CB 0.486 69.143 68.868 -0.352 0.000 1.113 142 T HN 0.569 nan 8.240 nan 0.000 0.554 143 Y N 0.345 120.612 120.300 -0.055 0.000 2.403 143 Y HA 0.014 4.564 4.550 -0.000 0.000 0.291 143 Y C 1.597 177.404 175.900 -0.156 0.000 1.143 143 Y CA 1.123 59.215 58.100 -0.013 0.000 1.257 143 Y CB -0.950 37.550 38.460 0.068 0.000 0.984 143 Y HN 0.647 nan 8.280 nan 0.000 0.550 144 D N -0.821 119.166 120.400 -0.688 0.000 2.349 144 D HA 0.194 4.834 4.640 -0.000 0.000 0.214 144 D C 1.750 177.829 176.300 -0.368 0.000 1.063 144 D CA 0.457 53.961 54.000 -0.827 0.000 0.847 144 D CB 0.099 40.149 40.800 -1.250 0.000 0.933 144 D HN 0.512 nan 8.370 nan 0.000 0.513 145 G N -0.024 108.633 108.800 -0.239 0.000 2.176 145 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.232 145 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.232 145 G C 0.313 175.131 174.900 -0.138 0.000 0.986 145 G CA 0.124 45.148 45.100 -0.127 0.000 0.643 145 G HN 0.385 nan 8.290 nan 0.000 0.522 146 S N 0.107 115.682 115.700 -0.208 0.000 2.560 146 S HA 0.552 5.022 4.470 -0.000 0.000 0.284 146 S C 0.196 174.727 174.600 -0.116 0.000 1.327 146 S CA 0.624 58.725 58.200 -0.166 0.000 1.055 146 S CB 1.550 64.622 63.200 -0.213 0.000 0.868 146 S HN 0.887 nan 8.310 nan 0.000 0.506 147 I N 1.248 121.774 120.570 -0.073 0.000 2.686 147 I HA 0.739 4.909 4.170 -0.000 0.000 0.295 147 I C -1.163 174.950 176.117 -0.006 0.000 1.114 147 I CA -0.677 60.606 61.300 -0.027 0.000 1.038 147 I CB 1.637 39.630 38.000 -0.013 0.000 1.238 147 I HN 0.693 nan 8.210 nan 0.000 0.420 148 A N 4.634 127.469 122.820 0.025 0.000 2.488 148 A HA 0.599 4.918 4.320 -0.000 0.000 0.298 148 A C -1.819 175.782 177.584 0.030 0.000 1.044 148 A CA -0.640 51.402 52.037 0.008 0.000 0.693 148 A CB 1.382 20.355 19.000 -0.046 0.000 1.272 148 A HN 0.750 nan 8.150 nan 0.000 0.402 149 D N 1.525 121.919 120.400 -0.011 0.000 2.177 149 D HA 0.546 5.185 4.640 -0.000 0.000 0.247 149 D C -0.466 175.690 176.300 -0.241 0.000 1.063 149 D CA -0.238 53.642 54.000 -0.199 0.000 0.867 149 D CB 1.072 41.687 40.800 -0.308 0.000 1.168 149 D HN 0.252 nan 8.370 nan 0.000 0.445 150 E N 2.344 122.359 120.200 -0.310 0.000 2.195 150 E HA 0.269 4.619 4.350 -0.000 0.000 0.271 150 E C -1.793 174.581 176.600 -0.376 0.000 0.923 150 E CA -2.018 54.187 56.400 -0.327 0.000 0.790 150 E CB 1.689 31.194 29.700 -0.325 0.000 1.155 150 E HN 0.308 nan 8.360 nan 0.000 0.402 151 P HA 0.058 nan 4.420 nan 0.000 0.219 151 P C 0.566 177.514 177.300 -0.586 0.000 1.154 151 P CA 1.269 64.022 63.100 -0.578 0.000 0.826 151 P CB 0.418 31.622 31.700 -0.827 0.000 0.795 152 H N -2.839 116.031 119.070 -0.334 0.000 2.545 152 H HA 0.322 4.877 4.556 -0.000 0.000 0.251 152 H C 0.242 175.362 175.328 -0.348 0.000 0.934 152 H CA -0.145 55.676 56.048 -0.379 0.000 1.116 152 H CB 0.460 29.858 29.762 -0.607 0.000 1.439 152 H HN 0.088 nan 8.280 nan 0.000 0.445 153 F N -1.316 118.470 119.950 -0.274 0.000 2.713 153 F HA 0.653 5.180 4.527 -0.000 0.000 0.311 153 F C -2.001 173.710 175.800 -0.148 0.000 1.141 153 F CA -1.467 56.401 58.000 -0.221 0.000 0.939 153 F CB 1.182 40.018 39.000 -0.274 0.000 1.325 153 F HN -0.306 nan 8.300 nan 0.000 0.453 154 V N 2.113 122.120 119.914 0.156 0.000 2.709 154 V HA 0.732 4.852 4.120 -0.000 0.000 0.308 154 V C -1.067 175.113 176.094 0.143 0.000 1.062 154 V CA -0.813 61.535 62.300 0.080 0.000 0.901 154 V CB 1.939 33.767 31.823 0.008 0.000 1.003 154 V HN 0.815 nan 8.190 nan 0.000 0.425 155 V N 5.696 125.684 119.914 0.122 0.000 2.540 155 V HA 0.653 4.773 4.120 -0.000 0.000 0.302 155 V C -0.305 175.815 176.094 0.043 0.000 1.035 155 V CA -0.405 61.948 62.300 0.088 0.000 0.873 155 V CB 1.783 33.668 31.823 0.104 0.000 0.992 155 V HN 0.877 nan 8.190 nan 0.000 0.428 156 M N 2.833 122.447 119.600 0.024 0.000 2.501 156 M HA 0.788 5.268 4.480 -0.000 0.000 0.293 156 M C 0.138 176.444 176.300 0.011 0.000 1.192 156 M CA -0.354 54.950 55.300 0.007 0.000 0.886 156 M CB 2.483 35.065 32.600 -0.030 0.000 1.710 156 M HN 0.967 nan 8.290 nan 0.000 0.457 157 G N 0.934 109.749 108.800 0.025 0.000 2.705 157 G HA2 0.332 4.292 3.960 -0.000 0.000 0.686 157 G HA3 0.332 4.292 3.960 -0.000 0.000 0.686 157 G C 0.046 174.968 174.900 0.036 0.000 1.285 157 G CA -0.104 45.017 45.100 0.035 0.000 0.800 157 G HN 1.617 nan 8.290 nan 0.000 0.611 158 G N -0.121 108.703 108.800 0.040 0.000 2.578 158 G HA2 0.264 4.224 3.960 -0.000 0.000 0.275 158 G HA3 0.264 4.224 3.960 -0.000 0.000 0.275 158 G C 0.811 175.730 174.900 0.032 0.000 1.271 158 G CA 1.235 46.356 45.100 0.034 0.000 0.941 158 G HN 2.824 nan 8.290 nan 0.000 0.564 159 T N -2.211 112.359 114.554 0.026 0.000 2.782 159 T HA 0.517 4.867 4.350 -0.000 0.000 0.298 159 T C 1.562 176.277 174.700 0.024 0.000 0.944 159 T CA 0.830 62.945 62.100 0.025 0.000 1.001 159 T CB 0.800 69.680 68.868 0.020 0.000 0.932 159 T HN 1.616 nan 8.240 nan 0.000 0.524 160 T N 0.353 114.925 114.554 0.030 0.000 3.014 160 T HA 0.021 4.371 4.350 -0.000 0.000 0.263 160 T C 1.537 176.257 174.700 0.033 0.000 1.078 160 T CA 0.313 62.432 62.100 0.033 0.000 1.135 160 T CB -0.206 68.687 68.868 0.041 0.000 0.895 160 T HN 0.516 nan 8.240 nan 0.000 0.480 161 E N 2.587 122.805 120.200 0.030 0.000 2.033 161 E HA -0.049 4.300 4.350 -0.000 0.000 0.199 161 E C -0.591 176.023 176.600 0.024 0.000 1.011 161 E CA 1.711 58.129 56.400 0.030 0.000 0.815 161 E CB -1.141 28.574 29.700 0.025 0.000 0.755 161 E HN 0.429 nan 8.360 nan 0.000 0.451 162 P HA -0.126 nan 4.420 nan 0.000 0.215 162 P C 1.166 178.463 177.300 -0.006 0.000 1.153 162 P CA 1.277 64.380 63.100 0.005 0.000 0.853 162 P CB -0.038 31.664 31.700 0.003 0.000 0.788 163 I N -0.594 119.972 120.570 -0.006 0.000 2.179 163 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 163 I C 2.379 178.467 176.117 -0.047 0.000 1.088 163 I CA 1.571 62.854 61.300 -0.027 0.000 1.357 163 I CB -1.021 36.971 38.000 -0.014 0.000 1.051 163 I HN -0.094 nan 8.210 nan 0.000 0.409 164 A N 1.135 123.962 122.820 0.012 0.000 1.933 164 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 164 A C 2.086 179.698 177.584 0.048 0.000 1.175 164 A CA 1.825 53.908 52.037 0.077 0.000 0.628 164 A CB -0.641 18.452 19.000 0.155 0.000 0.814 164 A HN 0.408 nan 8.150 nan 0.000 0.444 165 N N 0.605 119.322 118.700 0.029 0.000 2.084 165 N HA -0.113 4.627 4.740 -0.000 0.000 0.190 165 N C 1.946 177.447 175.510 -0.014 0.000 1.030 165 N CA 1.664 54.728 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 0.447 nan 8.380 nan 0.000 0.423 166 A N 1.321 124.115 122.820 -0.044 0.000 1.917 166 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 166 A C 2.119 179.632 177.584 -0.118 0.000 1.182 166 A CA 1.116 53.114 52.037 -0.066 0.000 0.633 166 A CB -0.600 18.360 19.000 -0.066 0.000 0.819 166 A HN 0.126 nan 8.150 nan 0.000 0.448 167 L N -0.304 120.776 121.223 -0.238 0.000 1.994 167 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 167 L C 2.319 179.029 176.870 -0.265 0.000 1.071 167 L CA 2.260 56.817 54.840 -0.472 0.000 0.745 167 L CB -1.246 40.062 42.059 -1.251 0.000 0.892 167 L HN 0.469 nan 8.230 nan 0.000 0.431 168 K N -0.537 119.822 120.400 -0.070 0.000 2.286 168 K HA -0.257 4.063 4.320 -0.000 0.000 0.203 168 K C 1.964 178.623 176.600 0.098 0.000 1.045 168 K CA 1.626 58.017 56.287 0.172 0.000 0.935 168 K CB 0.204 32.817 32.500 0.189 0.000 0.737 168 K HN 0.309 nan 8.250 nan 0.000 0.460 169 E N -0.470 119.748 120.200 0.029 0.000 2.057 169 E HA -0.062 4.288 4.350 -0.000 0.000 0.190 169 E C 1.542 178.147 176.600 0.009 0.000 0.969 169 E CA 1.391 57.802 56.400 0.018 0.000 0.812 169 E CB 0.110 29.808 29.700 -0.002 0.000 0.777 169 E HN 0.233 nan 8.360 nan 0.000 0.455 170 S N -0.993 114.700 115.700 -0.012 0.000 2.535 170 S HA 0.047 4.517 4.470 -0.000 0.000 0.214 170 S C 0.367 174.953 174.600 -0.024 0.000 0.980 170 S CA -0.588 57.595 58.200 -0.028 0.000 0.907 170 S CB -0.423 62.748 63.200 -0.048 0.000 0.790 170 S HN 0.341 nan 8.310 nan 0.000 0.510 171 Y N 3.166 123.403 120.300 -0.106 0.000 2.569 171 Y HA 0.462 5.012 4.550 -0.000 0.000 0.332 171 Y C 0.059 175.918 175.900 -0.069 0.000 1.120 171 Y CA -0.614 57.431 58.100 -0.093 0.000 1.416 171 Y CB 0.042 38.465 38.460 -0.063 0.000 1.210 171 Y HN 0.332 nan 8.280 nan 0.000 0.528 172 A N 6.289 128.625 122.820 -0.806 0.000 2.331 172 A HA 0.355 4.675 4.320 -0.000 0.000 0.320 172 A C -0.549 176.450 177.584 -0.975 0.000 1.138 172 A CA -0.913 50.727 52.037 -0.661 0.000 0.790 172 A CB 0.597 19.398 19.000 -0.332 0.000 1.206 172 A HN 0.842 nan 8.150 nan 0.000 0.470 173 E N 1.996 121.835 120.200 -0.601 0.000 2.414 173 E HA 0.069 4.419 4.350 -0.000 0.000 0.263 173 E C -0.144 176.361 176.600 -0.158 0.000 1.000 173 E CA 0.189 56.425 56.400 -0.273 0.000 0.914 173 E CB 0.123 29.794 29.700 -0.047 0.000 0.948 173 E HN 0.650 nan 8.360 nan 0.000 0.444 174 N N 0.649 119.322 118.700 -0.046 0.000 2.747 174 N HA -0.205 4.535 4.740 -0.000 0.000 0.249 174 N C -0.918 174.587 175.510 -0.009 0.000 1.107 174 N CA 0.841 53.886 53.050 -0.007 0.000 0.707 174 N CB -1.598 36.880 38.487 -0.014 0.000 1.054 174 N HN 0.507 nan 8.380 nan 0.000 0.555 175 A N 0.331 123.130 122.820 -0.034 0.000 2.406 175 A HA 0.485 4.805 4.320 -0.000 0.000 0.243 175 A C 1.090 178.723 177.584 0.082 0.000 1.082 175 A CA 0.387 52.407 52.037 -0.028 0.000 0.786 175 A CB 0.332 19.270 19.000 -0.103 0.000 1.029 175 A HN 0.542 nan 8.150 nan 0.000 0.495 176 S N 0.627 116.347 115.700 0.033 0.000 2.600 176 S HA 0.205 4.674 4.470 -0.000 0.000 0.265 176 S C 1.107 175.680 174.600 -0.045 0.000 1.325 176 S CA 0.020 58.253 58.200 0.056 0.000 1.002 176 S CB 0.398 63.604 63.200 0.009 0.000 0.921 176 S HN 1.138 nan 8.310 nan 0.000 0.554 177 L N 1.837 123.006 121.223 -0.089 0.000 2.013 177 L HA -0.080 4.260 4.340 -0.000 0.000 0.212 177 L C 2.517 179.239 176.870 -0.248 0.000 1.073 177 L CA 2.509 57.132 54.840 -0.362 0.000 0.753 177 L CB -1.920 40.020 42.059 -0.198 0.000 0.890 177 L HN 0.982 nan 8.230 nan 0.000 0.432 178 T N -0.596 113.880 114.554 -0.129 0.000 2.708 178 T HA -0.160 4.190 4.350 -0.000 0.000 0.266 178 T C 1.540 176.181 174.700 -0.099 0.000 1.037 178 T CA 1.504 63.546 62.100 -0.098 0.000 1.146 178 T CB -0.390 68.442 68.868 -0.060 0.000 0.865 178 T HN 0.397 nan 8.240 nan 0.000 0.435 179 D N 1.300 121.645 120.400 -0.092 0.000 2.117 179 D HA 0.005 4.645 4.640 -0.000 0.000 0.198 179 D C 2.434 178.670 176.300 -0.106 0.000 0.982 179 D CA 1.230 55.178 54.000 -0.087 0.000 0.828 179 D CB -0.480 40.275 40.800 -0.076 0.000 0.967 179 D HN 0.394 nan 8.370 nan 0.000 0.464 180 A N 1.069 123.804 122.820 -0.141 0.000 1.883 180 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 180 A C 2.174 179.677 177.584 -0.135 0.000 1.186 180 A CA 1.125 53.074 52.037 -0.146 0.000 0.624 180 A CB -0.819 18.031 19.000 -0.250 0.000 0.822 180 A HN 0.231 nan 8.150 nan 0.000 0.444 181 L N -0.225 120.900 121.223 -0.164 0.000 2.012 181 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 181 L C 2.443 179.264 176.870 -0.081 0.000 1.073 181 L CA 2.455 57.224 54.840 -0.120 0.000 0.748 181 L CB -0.729 41.260 42.059 -0.117 0.000 0.891 181 L HN 0.461 nan 8.230 nan 0.000 0.431 182 R N -0.658 119.795 120.500 -0.077 0.000 2.066 182 R HA -0.122 4.218 4.340 -0.000 0.000 0.232 182 R C 2.387 178.651 176.300 -0.059 0.000 1.131 182 R CA 1.877 57.941 56.100 -0.060 0.000 0.955 182 R CB -0.332 29.934 30.300 -0.056 0.000 0.851 182 R HN 0.432 nan 8.270 nan 0.000 0.432 183 I N 0.486 121.016 120.570 -0.066 0.000 2.151 183 I HA -0.330 3.840 4.170 -0.000 0.000 0.243 183 I C 2.500 178.576 176.117 -0.069 0.000 1.080 183 I CA 1.523 62.783 61.300 -0.066 0.000 1.339 183 I CB -0.387 37.575 38.000 -0.063 0.000 1.039 183 I HN 0.321 nan 8.210 nan 0.000 0.409 184 A N 0.239 123.020 122.820 -0.065 0.000 1.855 184 A HA -0.140 4.180 4.320 -0.000 0.000 0.215 184 A C 2.401 179.955 177.584 -0.050 0.000 1.191 184 A CA 1.654 53.653 52.037 -0.062 0.000 0.613 184 A CB -1.002 17.968 19.000 -0.049 0.000 0.829 184 A HN 0.224 nan 8.150 nan 0.000 0.442 185 V N 0.027 119.915 119.914 -0.042 0.000 2.392 185 V HA -0.272 3.847 4.120 -0.000 0.000 0.249 185 V C 3.027 179.102 176.094 -0.032 0.000 1.059 185 V CA 1.998 64.279 62.300 -0.031 0.000 1.051 185 V CB -1.250 30.555 31.823 -0.029 0.000 0.658 185 V HN 0.630 nan 8.190 nan 0.000 0.455 186 A N 0.043 122.839 122.820 -0.040 0.000 1.855 186 A HA -0.096 4.224 4.320 -0.000 0.000 0.215 186 A C 2.466 180.025 177.584 -0.042 0.000 1.191 186 A CA 2.012 54.026 52.037 -0.038 0.000 0.613 186 A CB -0.934 18.041 19.000 -0.042 0.000 0.829 186 A HN 0.572 nan 8.150 nan 0.000 0.442 187 A N -0.825 121.960 122.820 -0.059 0.000 1.948 187 A HA -0.106 4.214 4.320 -0.000 0.000 0.220 187 A C 2.062 179.617 177.584 -0.048 0.000 1.177 187 A CA 1.858 53.853 52.037 -0.070 0.000 0.636 187 A CB -0.565 18.365 19.000 -0.118 0.000 0.815 187 A HN 0.448 nan 8.150 nan 0.000 0.449 188 L N -0.197 121.003 121.223 -0.038 0.000 2.083 188 L HA -0.109 4.231 4.340 -0.000 0.000 0.209 188 L C 2.559 179.421 176.870 -0.014 0.000 1.083 188 L CA 1.623 56.450 54.840 -0.021 0.000 0.752 188 L CB -0.728 41.323 42.059 -0.013 0.000 0.899 188 L HN 0.368 nan 8.230 nan 0.000 0.433 189 R N -0.396 120.094 120.500 -0.017 0.000 2.083 189 R HA -0.077 4.262 4.340 -0.000 0.000 0.237 189 R C 1.324 177.618 176.300 -0.010 0.000 1.137 189 R CA 0.837 56.930 56.100 -0.012 0.000 0.951 189 R CB -0.799 29.492 30.300 -0.015 0.000 0.851 189 R HN 0.410 nan 8.270 nan 0.000 0.434 205 V N 0.970 120.885 119.914 0.001 0.000 2.453 205 V HA -0.151 3.969 4.120 -0.000 0.000 0.252 205 V C 3.159 179.258 176.094 0.009 0.000 1.068 205 V CA 3.226 65.529 62.300 0.005 0.000 1.070 205 V CB -0.837 30.988 31.823 0.003 0.000 0.664 205 V HN 1.067 nan 8.190 nan 0.000 0.461 206 A N 0.027 122.851 122.820 0.007 0.000 2.119 206 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 206 A C 2.136 179.726 177.584 0.010 0.000 1.153 206 A CA 1.505 53.547 52.037 0.008 0.000 0.692 206 A CB -0.243 18.759 19.000 0.005 0.000 0.799 206 A HN 0.701 nan 8.150 nan 0.000 0.458 207 S N -1.708 113.998 115.700 0.011 0.000 2.730 207 S HA 0.560 5.030 4.470 -0.000 0.000 0.244 207 S C -0.076 174.536 174.600 0.019 0.000 1.022 207 S CA -0.480 57.729 58.200 0.014 0.000 1.014 207 S CB -0.218 62.988 63.200 0.010 0.000 0.963 207 S HN 0.223 nan 8.310 nan 0.000 0.540 208 L N 1.632 122.867 121.223 0.020 0.000 2.362 208 L HA 0.600 4.940 4.340 -0.000 0.000 0.271 208 L C -0.441 176.451 176.870 0.036 0.000 1.002 208 L CA -0.474 54.382 54.840 0.026 0.000 0.818 208 L CB 2.271 44.341 42.059 0.018 0.000 1.298 208 L HN 0.250 nan 8.230 nan 0.000 0.420 209 E N 2.426 122.656 120.200 0.050 0.000 2.145 209 E HA 0.580 4.930 4.350 -0.000 0.000 0.270 209 E C -1.758 174.887 176.600 0.075 0.000 0.906 209 E CA -0.541 55.898 56.400 0.066 0.000 0.761 209 E CB 1.959 31.709 29.700 0.084 0.000 1.116 209 E HN 0.308 nan 8.360 nan 0.000 0.408 210 V N 2.669 122.622 119.914 0.065 0.000 2.789 210 V HA 0.879 4.999 4.120 -0.000 0.000 0.311 210 V C -0.592 175.528 176.094 0.044 0.000 1.073 210 V CA -0.468 61.869 62.300 0.062 0.000 0.921 210 V CB 1.570 33.407 31.823 0.023 0.000 1.009 210 V HN 0.851 nan 8.190 nan 0.000 0.426 211 A N 3.275 126.136 122.820 0.069 0.000 2.610 211 A HA 0.968 5.288 4.320 -0.000 0.000 0.291 211 A C -1.162 176.449 177.584 0.045 0.000 1.086 211 A CA -0.316 51.682 52.037 -0.065 0.000 0.677 211 A CB 2.127 20.997 19.000 -0.217 0.000 1.278 211 A HN 1.743 nan 8.150 nan 0.000 0.414 212 V N -1.508 118.356 119.914 -0.085 0.000 3.040 212 V HA 0.793 4.913 4.120 -0.000 0.000 0.312 212 V C -0.808 175.337 176.094 0.085 0.000 1.115 212 V CA -0.905 61.442 62.300 0.078 0.000 0.998 212 V CB 1.716 33.609 31.823 0.117 0.000 1.042 212 V HN 0.804 nan 8.190 nan 0.000 0.433 213 L N 2.696 124.040 121.223 0.202 0.000 2.270 213 L HA 0.459 4.799 4.340 -0.000 0.000 0.286 213 L C -0.390 176.544 176.870 0.106 0.000 1.059 213 L CA -0.075 54.886 54.840 0.201 0.000 0.839 213 L CB 0.731 42.936 42.059 0.242 0.000 1.221 213 L HN 0.768 nan 8.230 nan 0.000 0.431 214 D N 2.846 123.302 120.400 0.092 0.000 2.380 214 D HA 0.236 4.875 4.640 -0.000 0.000 0.230 214 D C 0.905 177.240 176.300 0.058 0.000 1.154 214 D CA -0.223 53.818 54.000 0.068 0.000 0.859 214 D CB 1.898 42.744 40.800 0.078 0.000 1.045 214 D HN 0.535 nan 8.370 nan 0.000 0.495 215 A N 4.361 127.187 122.820 0.010 0.000 2.172 215 A HA -0.171 4.148 4.320 -0.000 0.000 0.216 215 A C 1.874 179.515 177.584 0.095 0.000 1.154 215 A CA 0.616 52.668 52.037 0.026 0.000 0.701 215 A CB -0.273 18.704 19.000 -0.039 0.000 0.789 215 A HN 0.546 nan 8.150 nan 0.000 0.465 216 N N 0.073 118.837 118.700 0.106 0.000 2.463 216 N HA -0.028 4.712 4.740 -0.000 0.000 0.181 216 N C 0.215 175.898 175.510 0.289 0.000 1.078 216 N CA 0.158 53.322 53.050 0.191 0.000 0.902 216 N CB -0.114 38.446 38.487 0.121 0.000 0.970 216 N HN 0.257 nan 8.380 nan 0.000 0.451 217 R N 0.883 121.491 120.500 0.180 0.000 2.543 217 R HA 0.115 4.455 4.340 -0.000 0.000 0.277 217 R C -1.462 174.872 176.300 0.056 0.000 1.074 217 R CA -1.415 54.740 56.100 0.092 0.000 1.076 217 R CB -0.274 30.067 30.300 0.068 0.000 0.993 217 R HN 0.094 nan 8.270 nan 0.000 0.459 218 P HA -0.074 nan 4.420 nan 0.000 0.214 218 P C 0.927 178.188 177.300 -0.064 0.000 1.162 218 P CA 1.393 64.270 63.100 -0.373 0.000 0.879 218 P CB 0.362 31.840 31.700 -0.369 0.000 0.786 219 R N -1.879 118.610 120.500 -0.018 0.000 3.007 219 R HA 0.237 4.577 4.340 -0.000 0.000 0.162 219 R C 0.321 176.645 176.300 0.041 0.000 1.083 219 R CA -0.129 55.992 56.100 0.034 0.000 1.093 219 R CB 0.462 30.768 30.300 0.009 0.000 1.305 219 R HN -0.138 nan 8.270 nan 0.000 0.511 220 R N 1.059 121.576 120.500 0.028 0.000 2.248 220 R HA 0.243 4.583 4.340 -0.000 0.000 0.337 220 R C 0.284 176.643 176.300 0.099 0.000 1.085 220 R CA 0.181 56.314 56.100 0.054 0.000 0.934 220 R CB 1.466 31.794 30.300 0.046 0.000 1.034 220 R HN 0.373 nan 8.270 nan 0.000 0.465 221 A N 4.306 127.203 122.820 0.128 0.000 2.067 221 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 221 A C 0.511 178.207 177.584 0.186 0.000 1.156 221 A CA 0.216 52.337 52.037 0.139 0.000 0.683 221 A CB 0.028 19.105 19.000 0.128 0.000 0.808 221 A HN 0.631 nan 8.150 nan 0.000 0.455 222 F N 2.143 122.151 119.950 0.096 0.000 2.467 222 F HA 0.439 4.965 4.527 -0.000 0.000 0.362 222 F C 0.672 176.532 175.800 0.099 0.000 1.090 222 F CA -0.348 57.725 58.000 0.122 0.000 1.202 222 F CB 0.506 39.574 39.000 0.113 0.000 1.113 222 F HN 0.322 nan 8.300 nan 0.000 0.541 223 R N 5.621 125.838 120.500 -0.471 0.000 2.548 223 R HA 0.523 4.863 4.340 -0.000 0.000 0.280 223 R C -1.421 174.615 176.300 -0.440 0.000 1.061 223 R CA -1.083 54.833 56.100 -0.307 0.000 0.915 223 R CB 1.351 31.601 30.300 -0.084 0.000 1.210 223 R HN 0.601 nan 8.270 nan 0.000 0.442 224 R N 2.386 122.733 120.500 -0.256 0.000 2.490 224 R HA 0.410 4.750 4.340 -0.000 0.000 0.278 224 R C -0.213 176.045 176.300 -0.070 0.000 1.069 224 R CA -0.399 55.613 56.100 -0.146 0.000 1.080 224 R CB 0.917 31.221 30.300 0.005 0.000 1.030 224 R HN 0.521 nan 8.270 nan 0.000 0.491 225 I N 2.248 122.791 120.570 -0.045 0.000 2.382 225 I HA 0.219 4.389 4.170 -0.000 0.000 0.285 225 I C 0.074 176.189 176.117 -0.004 0.000 1.007 225 I CA -0.410 60.876 61.300 -0.023 0.000 1.142 225 I CB 1.658 39.641 38.000 -0.029 0.000 1.289 225 I HN 0.703 nan 8.210 nan 0.000 0.453 226 T N 1.404 115.960 114.554 0.003 0.000 2.887 226 T HA 0.795 5.145 4.350 -0.000 0.000 0.292 226 T C 0.610 175.315 174.700 0.008 0.000 1.087 226 T CA -0.063 62.044 62.100 0.011 0.000 1.009 226 T CB 1.848 70.729 68.868 0.021 0.000 1.203 226 T HN 0.878 nan 8.240 nan 0.000 0.518 227 G N 1.947 110.753 108.800 0.009 0.000 2.652 227 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.318 227 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.318 227 G C 1.381 176.283 174.900 0.003 0.000 1.295 227 G CA 2.302 47.406 45.100 0.007 0.000 0.999 227 G HN 2.101 nan 8.290 nan 0.000 0.548 228 S N 0.202 115.903 115.700 0.003 0.000 2.374 228 S HA -0.008 4.461 4.470 -0.000 0.000 0.227 228 S C 2.698 177.297 174.600 -0.002 0.000 1.037 228 S CA 2.884 61.084 58.200 0.000 0.000 1.024 228 S CB -0.864 62.336 63.200 0.001 0.000 0.861 228 S HN 2.070 nan 8.310 nan 0.000 0.456 229 A N 1.751 124.570 122.820 -0.002 0.000 1.902 229 A HA 0.074 4.393 4.320 -0.000 0.000 0.217 229 A C 2.242 179.819 177.584 -0.011 0.000 1.181 229 A CA 1.571 53.604 52.037 -0.006 0.000 0.623 229 A CB -0.869 18.128 19.000 -0.005 0.000 0.818 229 A HN 0.518 nan 8.150 nan 0.000 0.443 230 L N -0.482 120.736 121.223 -0.009 0.000 2.046 230 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 230 L C 2.436 179.299 176.870 -0.013 0.000 1.077 230 L CA 2.599 57.432 54.840 -0.013 0.000 0.747 230 L CB -0.815 41.241 42.059 -0.006 0.000 0.896 230 L HN 0.497 nan 8.230 nan 0.000 0.432 231 Q N -0.564 119.231 119.800 -0.009 0.000 2.084 231 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 231 Q C 2.185 178.178 176.000 -0.011 0.000 0.978 231 Q CA 2.010 57.808 55.803 -0.009 0.000 0.844 231 Q CB -0.346 28.389 28.738 -0.005 0.000 0.898 231 Q HN 0.613 nan 8.270 nan 0.000 0.426 232 A N -0.042 122.771 122.820 -0.011 0.000 1.902 232 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 232 A C 2.032 179.605 177.584 -0.018 0.000 1.181 232 A CA 1.364 53.393 52.037 -0.013 0.000 0.623 232 A CB -0.741 18.253 19.000 -0.010 0.000 0.818 232 A HN 0.449 nan 8.150 nan 0.000 0.443 233 L N -0.971 120.239 121.223 -0.023 0.000 2.083 233 L HA -0.092 4.248 4.340 -0.000 0.000 0.209 233 L C 0.929 177.779 176.870 -0.034 0.000 1.083 233 L CA 0.131 54.951 54.840 -0.033 0.000 0.752 233 L CB -0.645 41.388 42.059 -0.043 0.000 0.899 233 L HN 0.263 nan 8.230 nan 0.000 0.433 234 L N 0.000 121.206 121.223 -0.028 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 42.046 42.059 -0.021 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502