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 3mka_1_S DATA FIRST_RESID 6 DATA SEQUENCE FISPEQAMRE RSELARKGIA RAKSVVALAY AGGVLFVAEN PSRSLQKISE DATA SEQUENCE LYDRVGFAAA GKFNEFDNLR RGGIQFADTR GYAYDRRDVT GRQLANVYAQ DATA SEQUENCE TLGTIFTEQA KPYEVELCVA EVAHYGETKR PELYRITYDG SIADEPHFVV DATA SEQUENCE MGGTTEPIAN ALKESYAENA SLTDALRIAV AALRAGSXXX XXXXXXXXGV DATA SEQUENCE ASLEVAVLDA NRPRRAFRRI TGSALQALLV 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 6 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.800 175.800 0.001 0.000 0.967 6 F CA 0.000 58.001 58.000 0.001 0.000 1.383 6 F CB 0.000 39.001 39.000 0.002 0.000 1.145 7 I N 0.978 121.660 120.570 0.186 0.000 2.882 7 I HA 0.193 4.363 4.170 0.000 0.000 0.286 7 I C 0.683 176.859 176.117 0.099 0.000 1.139 7 I CA -0.265 61.096 61.300 0.102 0.000 1.379 7 I CB 0.933 38.971 38.000 0.062 0.000 1.410 7 I HN 0.562 nan 8.210 nan 0.000 0.594 8 S N 4.993 120.730 115.700 0.061 0.000 2.430 8 S HA 0.194 4.664 4.470 0.000 0.000 0.282 8 S C -1.485 173.133 174.600 0.030 0.000 1.186 8 S CA -1.411 56.814 58.200 0.041 0.000 1.060 8 S CB 0.658 63.877 63.200 0.032 0.000 0.966 8 S HN 0.311 nan 8.310 nan 0.000 0.501 9 P HA -0.175 nan 4.420 nan 0.000 0.216 9 P C 1.133 178.449 177.300 0.027 0.000 1.167 9 P CA 1.305 64.415 63.100 0.017 0.000 0.914 9 P CB 0.159 31.857 31.700 -0.003 0.000 0.793 10 E N -1.450 118.764 120.200 0.024 0.000 2.208 10 E HA -0.167 4.183 4.350 0.000 0.000 0.193 10 E C 2.170 178.790 176.600 0.034 0.000 0.988 10 E CA 0.739 57.158 56.400 0.032 0.000 0.828 10 E CB -0.434 29.280 29.700 0.025 0.000 0.763 10 E HN 0.120 nan 8.360 nan 0.000 0.478 11 Q N -0.181 119.635 119.800 0.027 0.000 2.030 11 Q HA -0.157 4.183 4.340 0.000 0.000 0.204 11 Q C 2.107 178.122 176.000 0.026 0.000 0.986 11 Q CA 1.648 57.466 55.803 0.026 0.000 0.843 11 Q CB -0.565 28.187 28.738 0.023 0.000 0.904 11 Q HN 0.355 nan 8.270 nan 0.000 0.420 12 A N 1.569 124.402 122.820 0.022 0.000 1.835 12 A HA -0.173 4.147 4.320 0.000 0.000 0.215 12 A C 2.062 179.657 177.584 0.017 0.000 1.199 12 A CA 2.071 54.113 52.037 0.008 0.000 0.615 12 A CB -0.855 18.144 19.000 -0.002 0.000 0.838 12 A HN 0.514 nan 8.150 nan 0.000 0.444 13 M N 1.169 120.799 119.600 0.049 0.000 2.255 13 M HA -0.255 4.225 4.480 0.000 0.000 0.259 13 M C 1.958 178.352 176.300 0.157 0.000 1.071 13 M CA 2.709 58.083 55.300 0.123 0.000 1.074 13 M CB -0.849 31.847 32.600 0.160 0.000 1.384 13 M HN 0.609 nan 8.290 nan 0.000 0.415 14 R N -0.023 120.536 120.500 0.099 0.000 2.093 14 R HA 0.024 4.364 4.340 0.000 0.000 0.224 14 R C 1.741 178.087 176.300 0.077 0.000 1.101 14 R CA 1.389 57.547 56.100 0.096 0.000 0.979 14 R CB -0.707 29.633 30.300 0.066 0.000 0.877 14 R HN 0.490 nan 8.270 nan 0.000 0.441 15 E N 1.099 121.325 120.200 0.045 0.000 2.047 15 E HA -0.110 4.240 4.350 0.000 0.000 0.191 15 E C 2.209 178.815 176.600 0.009 0.000 0.987 15 E CA 1.014 57.426 56.400 0.020 0.000 0.799 15 E CB -0.098 29.604 29.700 0.003 0.000 0.752 15 E HN 0.383 nan 8.360 nan 0.000 0.449 16 R N 0.778 121.273 120.500 -0.008 0.000 2.080 16 R HA -0.121 4.219 4.340 0.000 0.000 0.236 16 R C 2.683 179.016 176.300 0.055 0.000 1.137 16 R CA 1.458 57.522 56.100 -0.060 0.000 0.943 16 R CB -0.555 29.582 30.300 -0.270 0.000 0.846 16 R HN 0.038 nan 8.270 nan 0.000 0.431 17 S N 0.509 116.345 115.700 0.227 0.000 2.374 17 S HA -0.195 4.276 4.470 0.000 0.000 0.227 17 S C 1.838 176.464 174.600 0.044 0.000 1.037 17 S CA 1.409 59.802 58.200 0.322 0.000 1.024 17 S CB -0.106 63.326 63.200 0.386 0.000 0.861 17 S HN 0.243 nan 8.310 nan 0.000 0.456 18 E N 0.912 121.135 120.200 0.039 0.000 2.047 18 E HA -0.087 4.263 4.350 0.000 0.000 0.191 18 E C 2.161 178.727 176.600 -0.057 0.000 0.987 18 E CA 0.942 57.341 56.400 -0.001 0.000 0.799 18 E CB -0.750 28.960 29.700 0.017 0.000 0.752 18 E HN 0.582 nan 8.360 nan 0.000 0.449 19 L N 0.516 121.705 121.223 -0.056 0.000 2.043 19 L HA -0.258 4.082 4.340 0.000 0.000 0.212 19 L C 2.249 179.050 176.870 -0.114 0.000 1.075 19 L CA 1.890 56.692 54.840 -0.064 0.000 0.752 19 L CB -0.235 41.794 42.059 -0.050 0.000 0.891 19 L HN 0.076 nan 8.230 nan 0.000 0.432 20 A N -0.350 122.334 122.820 -0.227 0.000 1.840 20 A HA -0.229 4.091 4.320 0.000 0.000 0.214 20 A C 2.398 179.769 177.584 -0.354 0.000 1.198 20 A CA 1.528 53.332 52.037 -0.388 0.000 0.608 20 A CB -0.722 17.735 19.000 -0.904 0.000 0.839 20 A HN 0.462 nan 8.150 nan 0.000 0.443 21 R N -0.043 120.223 120.500 -0.391 0.000 2.113 21 R HA -0.234 4.106 4.340 0.000 0.000 0.244 21 R C 2.180 178.460 176.300 -0.032 0.000 1.142 21 R CA 2.235 58.275 56.100 -0.101 0.000 0.953 21 R CB -0.271 30.034 30.300 0.007 0.000 0.860 21 R HN 0.563 nan 8.270 nan 0.000 0.438 22 K N -1.186 119.189 120.400 -0.042 0.000 2.002 22 K HA -0.089 4.232 4.320 0.000 0.000 0.209 22 K C 2.103 178.698 176.600 -0.008 0.000 1.048 22 K CA 1.434 57.712 56.287 -0.015 0.000 0.930 22 K CB -0.431 32.059 32.500 -0.016 0.000 0.714 22 K HN 0.363 nan 8.250 nan 0.000 0.438 23 G N 1.454 110.241 108.800 -0.021 0.000 2.469 23 G HA2 -0.255 3.705 3.960 0.000 0.000 0.219 23 G HA3 -0.255 3.705 3.960 0.000 0.000 0.219 23 G C 1.505 176.418 174.900 0.022 0.000 1.150 23 G CA 1.005 46.104 45.100 -0.002 0.000 0.763 23 G HN 0.163 nan 8.290 nan 0.000 0.561 24 I N 1.279 121.863 120.570 0.023 0.000 2.202 24 I HA -0.138 4.032 4.170 0.000 0.000 0.242 24 I C 3.332 179.477 176.117 0.047 0.000 1.091 24 I CA 0.887 62.219 61.300 0.053 0.000 1.368 24 I CB -0.384 37.665 38.000 0.082 0.000 1.058 24 I HN 0.238 nan 8.210 nan 0.000 0.410 25 A N 0.974 123.816 122.820 0.037 0.000 1.927 25 A HA -0.282 4.038 4.320 0.000 0.000 0.220 25 A C 2.365 179.967 177.584 0.029 0.000 1.185 25 A CA 2.030 54.087 52.037 0.033 0.000 0.639 25 A CB -0.753 18.264 19.000 0.027 0.000 0.820 25 A HN 0.430 nan 8.150 nan 0.000 0.451 26 R N -0.534 119.983 120.500 0.027 0.000 2.328 26 R HA 0.310 4.651 4.340 0.000 0.000 0.200 26 R C 0.403 176.724 176.300 0.035 0.000 0.983 26 R CA 0.525 56.640 56.100 0.026 0.000 1.062 26 R CB -0.353 29.959 30.300 0.019 0.000 0.956 26 R HN 0.503 nan 8.270 nan 0.000 0.479 27 A N 0.715 123.563 122.820 0.045 0.000 2.299 27 A HA 0.469 4.789 4.320 0.000 0.000 0.332 27 A C -0.760 176.856 177.584 0.053 0.000 1.131 27 A CA -0.925 51.148 52.037 0.061 0.000 0.844 27 A CB 0.824 19.878 19.000 0.091 0.000 1.251 27 A HN 0.285 nan 8.150 nan 0.000 0.486 28 K N 0.436 120.873 120.400 0.061 0.000 2.344 28 K HA 0.371 4.691 4.320 0.000 0.000 0.260 28 K C 0.008 176.630 176.600 0.036 0.000 0.988 28 K CA 0.330 56.645 56.287 0.048 0.000 0.909 28 K CB 0.152 32.687 32.500 0.059 0.000 0.968 28 K HN 0.436 nan 8.250 nan 0.000 0.505 29 S N -0.133 115.582 115.700 0.026 0.000 2.638 29 S HA 0.687 5.157 4.470 0.000 0.000 0.298 29 S C -0.916 173.692 174.600 0.015 0.000 1.111 29 S CA -0.978 57.232 58.200 0.017 0.000 1.027 29 S CB 1.387 64.597 63.200 0.017 0.000 1.064 29 S HN 0.326 nan 8.310 nan 0.000 0.525 30 V N 1.439 121.359 119.914 0.010 0.000 2.888 30 V HA 0.753 4.873 4.120 0.000 0.000 0.309 30 V C -0.746 175.373 176.094 0.042 0.000 1.114 30 V CA -0.947 61.368 62.300 0.025 0.000 0.940 30 V CB 1.481 33.301 31.823 -0.004 0.000 1.021 30 V HN 0.767 nan 8.190 nan 0.000 0.426 31 V N -0.133 119.821 119.914 0.065 0.000 2.876 31 V HA 1.078 5.198 4.120 0.000 0.000 0.312 31 V C -0.222 175.912 176.094 0.067 0.000 1.085 31 V CA -0.813 61.522 62.300 0.058 0.000 0.945 31 V CB 1.713 33.547 31.823 0.019 0.000 1.017 31 V HN 1.581 nan 8.190 nan 0.000 0.428 32 A N 4.463 127.300 122.820 0.028 0.000 2.398 32 A HA 0.969 5.289 4.320 0.000 0.000 0.301 32 A C -1.205 176.338 177.584 -0.068 0.000 1.041 32 A CA -0.597 51.365 52.037 -0.126 0.000 0.711 32 A CB 1.503 20.412 19.000 -0.152 0.000 1.240 32 A HN 1.969 nan 8.150 nan 0.000 0.420 33 L N -0.321 120.849 121.223 -0.089 0.000 2.466 33 L HA 0.957 5.297 4.340 0.000 0.000 0.258 33 L C 0.044 176.964 176.870 0.084 0.000 0.973 33 L CA -1.183 53.676 54.840 0.032 0.000 0.826 33 L CB 0.715 42.837 42.059 0.105 0.000 1.372 33 L HN 0.994 nan 8.230 nan 0.000 0.409 34 A N 1.548 124.442 122.820 0.123 0.000 2.407 34 A HA 0.690 5.010 4.320 0.000 0.000 0.248 34 A C -0.724 177.051 177.584 0.319 0.000 1.082 34 A CA 0.348 52.474 52.037 0.148 0.000 0.785 34 A CB -0.024 19.034 19.000 0.096 0.000 1.020 34 A HN 1.375 nan 8.150 nan 0.000 0.489 35 Y N -2.712 117.635 120.300 0.079 0.000 2.725 35 Y HA 0.596 5.147 4.550 0.000 0.000 0.333 35 Y C 0.790 176.710 175.900 0.033 0.000 1.242 35 Y CA -0.380 57.760 58.100 0.065 0.000 1.059 35 Y CB 0.760 39.245 38.460 0.041 0.000 1.306 35 Y HN 0.740 nan 8.280 nan 0.000 0.454 36 A N 1.120 123.984 122.820 0.074 0.000 1.940 36 A HA 0.011 4.331 4.320 0.000 0.000 0.219 36 A C 1.989 179.383 177.584 -0.316 0.000 1.176 36 A CA 2.186 54.188 52.037 -0.058 0.000 0.631 36 A CB -1.675 17.368 19.000 0.071 0.000 0.814 36 A HN 1.337 nan 8.150 nan 0.000 0.446 37 G N -1.899 106.521 108.800 -0.633 0.000 2.448 37 G HA2 0.296 4.256 3.960 0.000 0.000 0.219 37 G HA3 0.296 4.256 3.960 0.000 0.000 0.219 37 G C 1.121 175.341 174.900 -1.133 0.000 1.127 37 G CA 1.282 45.951 45.100 -0.719 0.000 0.766 37 G HN 1.635 nan 8.290 nan 0.000 0.552 38 G N -1.679 106.111 108.800 -1.682 0.000 2.145 38 G HA2 0.008 3.968 3.960 0.000 0.000 0.203 38 G HA3 0.008 3.968 3.960 0.000 0.000 0.203 38 G C -0.822 173.774 174.900 -0.507 0.000 1.096 38 G CA -0.086 44.574 45.100 -0.735 0.000 1.282 38 G HN 0.728 nan 8.290 nan 0.000 0.474 39 V N 1.438 121.271 119.914 -0.136 0.000 2.495 39 V HA 0.742 4.862 4.120 0.000 0.000 0.298 39 V C -0.407 175.734 176.094 0.079 0.000 1.031 39 V CA -0.495 61.799 62.300 -0.010 0.000 0.871 39 V CB 1.431 33.164 31.823 -0.150 0.000 0.988 39 V HN 0.922 nan 8.190 nan 0.000 0.432 40 L N 5.064 126.284 121.223 -0.006 0.000 2.329 40 L HA 0.726 5.067 4.340 0.000 0.000 0.279 40 L C -1.343 175.333 176.870 -0.325 0.000 1.014 40 L CA 0.092 54.874 54.840 -0.097 0.000 0.814 40 L CB 1.428 43.425 42.059 -0.103 0.000 1.257 40 L HN 0.455 nan 8.230 nan 0.000 0.424 41 F N 4.652 124.633 119.950 0.051 0.000 2.460 41 F HA 0.652 5.179 4.527 0.000 0.000 0.341 41 F C -0.464 175.348 175.800 0.019 0.000 1.130 41 F CA -0.650 57.378 58.000 0.046 0.000 0.962 41 F CB 2.029 41.075 39.000 0.077 0.000 1.171 41 F HN 0.131 nan 8.300 nan 0.000 0.436 42 V N 2.972 122.992 119.914 0.177 0.000 2.577 42 V HA 0.897 5.018 4.120 0.000 0.000 0.303 42 V C -0.596 175.552 176.094 0.090 0.000 1.042 42 V CA -0.852 61.509 62.300 0.102 0.000 0.872 42 V CB 1.558 33.405 31.823 0.040 0.000 0.998 42 V HN 0.862 nan 8.190 nan 0.000 0.423 43 A N 3.552 126.417 122.820 0.076 0.000 2.449 43 A HA 0.804 5.125 4.320 0.000 0.000 0.302 43 A C -0.446 177.165 177.584 0.045 0.000 1.048 43 A CA -0.782 51.288 52.037 0.056 0.000 0.708 43 A CB 1.322 20.354 19.000 0.054 0.000 1.274 43 A HN 0.952 nan 8.150 nan 0.000 0.410 44 E N 1.877 122.099 120.200 0.036 0.000 2.217 44 E HA 0.378 4.728 4.350 0.000 0.000 0.279 44 E C -0.725 175.900 176.600 0.040 0.000 1.068 44 E CA -0.532 55.887 56.400 0.032 0.000 0.882 44 E CB 0.740 30.454 29.700 0.025 0.000 1.039 44 E HN 0.398 nan 8.360 nan 0.000 0.418 45 N N 4.819 123.542 118.700 0.040 0.000 2.571 45 N HA 0.146 4.886 4.740 0.000 0.000 0.286 45 N C -2.205 173.323 175.510 0.030 0.000 1.138 45 N CA -1.986 51.091 53.050 0.045 0.000 0.859 45 N CB 1.769 40.294 38.487 0.063 0.000 1.414 45 N HN 0.226 nan 8.380 nan 0.000 0.529 46 P HA -0.068 nan 4.420 nan 0.000 0.216 46 P C 0.660 177.961 177.300 0.002 0.000 1.153 46 P CA 0.655 63.760 63.100 0.009 0.000 0.844 46 P CB 0.220 31.921 31.700 0.003 0.000 0.787 47 S N -0.492 115.204 115.700 -0.007 0.000 2.572 47 S HA 0.077 4.547 4.470 0.000 0.000 0.279 47 S C 1.157 175.754 174.600 -0.006 0.000 1.341 47 S CA -0.315 57.871 58.200 -0.023 0.000 1.043 47 S CB 0.558 63.721 63.200 -0.061 0.000 0.887 47 S HN -0.072 nan 8.310 nan 0.000 0.516 48 R N 1.692 122.187 120.500 -0.009 0.000 2.365 48 R HA 0.307 4.647 4.340 0.000 0.000 0.223 48 R C 1.384 177.690 176.300 0.011 0.000 0.899 48 R CA 0.428 56.533 56.100 0.008 0.000 1.059 48 R CB 0.084 30.389 30.300 0.008 0.000 1.086 48 R HN 0.605 nan 8.270 nan 0.000 0.522 49 S N -0.382 115.311 115.700 -0.011 0.000 2.506 49 S HA 0.282 4.752 4.470 0.000 0.000 0.219 49 S C 0.076 174.671 174.600 -0.008 0.000 1.031 49 S CA -0.150 58.046 58.200 -0.008 0.000 0.911 49 S CB 0.560 63.742 63.200 -0.031 0.000 0.812 49 S HN 0.118 nan 8.310 nan 0.000 0.497 50 L N 4.097 125.283 121.223 -0.061 0.000 2.264 50 L HA 0.389 4.730 4.340 0.000 0.000 0.287 50 L C 0.309 177.259 176.870 0.133 0.000 1.039 50 L CA -0.609 54.173 54.840 -0.097 0.000 0.829 50 L CB 0.709 42.466 42.059 -0.503 0.000 1.211 50 L HN 0.280 nan 8.230 nan 0.000 0.427 51 Q N 3.230 123.215 119.800 0.308 0.000 2.354 51 Q HA 0.294 4.634 4.340 0.000 0.000 0.244 51 Q C -0.559 175.714 176.000 0.455 0.000 0.969 51 Q CA -0.441 55.553 55.803 0.318 0.000 0.885 51 Q CB 1.782 30.683 28.738 0.272 0.000 1.241 51 Q HN 0.592 nan 8.270 nan 0.000 0.461 52 K N 1.248 121.815 120.400 0.279 0.000 2.521 52 K HA 0.387 4.707 4.320 0.000 0.000 0.213 52 K C -0.288 176.296 176.600 -0.027 0.000 1.223 52 K CA 0.002 56.367 56.287 0.131 0.000 1.013 52 K CB 0.971 33.496 32.500 0.041 0.000 1.017 52 K HN 0.553 nan 8.250 nan 0.000 0.591 53 I N 0.750 121.361 120.570 0.068 0.000 2.533 53 I HA 0.272 4.443 4.170 0.000 0.000 0.290 53 I C -0.678 175.506 176.117 0.112 0.000 1.056 53 I CA -0.568 60.724 61.300 -0.013 0.000 1.057 53 I CB 2.250 40.244 38.000 -0.011 0.000 1.240 53 I HN -0.134 nan 8.210 nan 0.000 0.423 54 S N 3.120 118.836 115.700 0.026 0.000 2.638 54 S HA 0.322 4.792 4.470 0.000 0.000 0.274 54 S C -1.144 173.111 174.600 -0.575 0.000 1.157 54 S CA -0.753 57.319 58.200 -0.214 0.000 0.826 54 S CB 2.401 65.560 63.200 -0.069 0.000 1.139 54 S HN 0.681 nan 8.310 nan 0.000 0.474 55 E N 0.893 120.519 120.200 -0.958 0.000 2.283 55 E HA 0.407 4.758 4.350 0.000 0.000 0.278 55 E C -0.152 176.300 176.600 -0.246 0.000 1.027 55 E CA -0.371 55.593 56.400 -0.725 0.000 0.843 55 E CB 0.510 29.760 29.700 -0.750 0.000 1.062 55 E HN 0.539 nan 8.360 nan 0.000 0.401 56 L N 3.432 124.627 121.223 -0.047 0.000 2.356 56 L HA 0.242 4.582 4.340 0.000 0.000 0.193 56 L C 0.195 177.181 176.870 0.194 0.000 1.087 56 L CA 0.149 55.021 54.840 0.054 0.000 0.817 56 L CB 0.271 42.411 42.059 0.134 0.000 1.035 56 L HN 0.617 nan 8.230 nan 0.000 0.482 57 Y N -0.732 119.588 120.300 0.034 0.000 2.889 57 Y HA 0.159 4.709 4.550 0.000 0.000 0.317 57 Y C 0.699 176.648 175.900 0.082 0.000 1.414 57 Y CA -1.053 57.081 58.100 0.057 0.000 1.091 57 Y CB 0.559 39.068 38.460 0.082 0.000 1.358 57 Y HN -0.063 nan 8.280 nan 0.000 0.487 58 D N 0.339 120.618 120.400 -0.202 0.000 2.177 58 D HA -0.181 4.459 4.640 0.000 0.000 0.189 58 D C 0.842 177.196 176.300 0.089 0.000 1.002 58 D CA 1.918 55.876 54.000 -0.069 0.000 0.845 58 D CB 0.056 40.831 40.800 -0.041 0.000 0.960 58 D HN 0.390 nan 8.370 nan 0.000 0.447 59 R N -0.093 120.483 120.500 0.126 0.000 2.586 59 R HA 0.283 4.624 4.340 0.000 0.000 0.336 59 R C -0.522 175.873 176.300 0.158 0.000 1.060 59 R CA -0.056 56.102 56.100 0.098 0.000 1.079 59 R CB 1.437 31.694 30.300 -0.073 0.000 1.317 59 R HN 0.004 nan 8.270 nan 0.000 0.568 60 V N 0.398 120.444 119.914 0.219 0.000 2.483 60 V HA 0.579 4.699 4.120 0.000 0.000 0.297 60 V C 0.329 176.583 176.094 0.267 0.000 1.027 60 V CA -0.890 61.560 62.300 0.250 0.000 0.855 60 V CB 1.836 33.809 31.823 0.250 0.000 0.995 60 V HN 0.330 nan 8.190 nan 0.000 0.424 61 G N 2.718 111.722 108.800 0.339 0.000 2.537 61 G HA2 0.775 4.735 3.960 0.000 0.000 0.323 61 G HA3 0.775 4.735 3.960 0.000 0.000 0.323 61 G C -1.719 173.343 174.900 0.271 0.000 1.207 61 G CA -0.592 44.694 45.100 0.310 0.000 0.976 61 G HN 0.555 nan 8.290 nan 0.000 0.487 62 F N 0.437 120.288 119.950 -0.165 0.000 2.569 62 F HA 0.737 5.265 4.527 0.000 0.000 0.312 62 F C -0.368 175.212 175.800 -0.366 0.000 1.109 62 F CA -0.777 57.125 58.000 -0.163 0.000 0.919 62 F CB 2.112 41.062 39.000 -0.083 0.000 1.211 62 F HN 0.767 nan 8.300 nan 0.000 0.446 63 A N 3.983 126.315 122.820 -0.813 0.000 2.486 63 A HA 0.990 5.310 4.320 0.000 0.000 0.300 63 A C -1.718 175.293 177.584 -0.954 0.000 1.048 63 A CA -0.119 51.491 52.037 -0.712 0.000 0.696 63 A CB 1.397 20.230 19.000 -0.278 0.000 1.278 63 A HN 1.651 nan 8.150 nan 0.000 0.405 64 A N 0.238 122.531 122.820 -0.877 0.000 2.594 64 A HA 1.006 5.327 4.320 0.000 0.000 0.291 64 A C -0.529 176.596 177.584 -0.764 0.000 1.105 64 A CA -0.058 51.432 52.037 -0.911 0.000 0.694 64 A CB 1.399 19.679 19.000 -1.200 0.000 1.291 64 A HN 2.582 nan 8.150 nan 0.000 0.410 65 A N -0.380 122.157 122.820 -0.472 0.000 2.449 65 A HA 1.009 5.329 4.320 0.000 0.000 0.302 65 A C 0.216 177.819 177.584 0.031 0.000 1.048 65 A CA 0.253 52.176 52.037 -0.190 0.000 0.708 65 A CB 1.257 20.208 19.000 -0.082 0.000 1.274 65 A HN 2.854 nan 8.150 nan 0.000 0.410 66 G N 0.547 109.490 108.800 0.238 0.000 2.260 66 G HA2 0.207 4.168 3.960 0.000 0.000 0.250 66 G HA3 0.207 4.168 3.960 0.000 0.000 0.250 66 G C -0.716 174.385 174.900 0.335 0.000 1.340 66 G CA -0.381 44.879 45.100 0.265 0.000 1.056 66 G HN 0.844 nan 8.290 nan 0.000 0.471 67 K N 0.350 120.853 120.400 0.172 0.000 2.349 67 K HA 0.437 4.757 4.320 0.000 0.000 0.288 67 K C 1.185 177.648 176.600 -0.227 0.000 1.058 67 K CA -0.303 55.991 56.287 0.012 0.000 0.953 67 K CB 0.299 32.750 32.500 -0.081 0.000 0.997 67 K HN 0.412 nan 8.250 nan 0.000 0.477 68 F N 5.156 124.801 119.950 -0.508 0.000 2.025 68 F HA -0.326 4.201 4.527 0.000 0.000 0.297 68 F C 1.713 177.035 175.800 -0.797 0.000 1.132 68 F CA 2.645 60.012 58.000 -1.055 0.000 1.191 68 F CB -0.468 38.226 39.000 -0.510 0.000 0.963 68 F HN 0.859 nan 8.300 nan 0.000 0.481 69 N N -0.502 118.010 118.700 -0.314 0.000 2.184 69 N HA -0.259 4.481 4.740 0.000 0.000 0.190 69 N C 1.500 176.764 175.510 -0.410 0.000 1.011 69 N CA 1.911 54.766 53.050 -0.325 0.000 0.867 69 N CB -0.668 37.752 38.487 -0.111 0.000 0.993 69 N HN 0.549 nan 8.380 nan 0.000 0.433 70 E N -0.540 119.387 120.200 -0.454 0.000 2.158 70 E HA -0.068 4.282 4.350 0.000 0.000 0.191 70 E C 1.160 177.665 176.600 -0.158 0.000 0.982 70 E CA 0.988 57.097 56.400 -0.485 0.000 0.823 70 E CB -0.077 29.106 29.700 -0.861 0.000 0.766 70 E HN 0.737 nan 8.360 nan 0.000 0.468 71 F N -0.459 119.410 119.950 -0.135 0.000 2.754 71 F HA 0.260 4.787 4.527 0.000 0.000 0.297 71 F C 1.411 177.175 175.800 -0.059 0.000 1.122 71 F CA 0.163 58.167 58.000 0.007 0.000 1.400 71 F CB -0.292 38.741 39.000 0.054 0.000 1.117 71 F HN -0.167 nan 8.300 nan 0.000 0.587 72 D N 0.708 120.875 120.400 -0.389 0.000 2.123 72 D HA -0.191 4.449 4.640 0.000 0.000 0.200 72 D C 2.068 178.268 176.300 -0.166 0.000 0.976 72 D CA 1.253 55.018 54.000 -0.392 0.000 0.831 72 D CB -0.328 39.941 40.800 -0.887 0.000 0.974 72 D HN 0.180 nan 8.370 nan 0.000 0.469 73 N N -0.186 118.438 118.700 -0.127 0.000 2.061 73 N HA -0.152 4.588 4.740 0.000 0.000 0.193 73 N C 1.595 177.152 175.510 0.079 0.000 1.030 73 N CA 0.812 53.864 53.050 0.003 0.000 0.856 73 N CB -0.137 38.401 38.487 0.085 0.000 1.023 73 N HN 0.189 nan 8.380 nan 0.000 0.424 74 L N 1.537 122.858 121.223 0.163 0.000 2.217 74 L HA 0.011 4.351 4.340 0.000 0.000 0.211 74 L C 2.493 179.411 176.870 0.080 0.000 1.107 74 L CA 0.992 55.971 54.840 0.231 0.000 0.783 74 L CB -0.926 41.312 42.059 0.298 0.000 0.919 74 L HN 0.167 nan 8.230 nan 0.000 0.442 75 R N -0.433 119.961 120.500 -0.177 0.000 2.066 75 R HA -0.123 4.217 4.340 0.000 0.000 0.232 75 R C 2.391 178.538 176.300 -0.254 0.000 1.131 75 R CA 1.146 56.887 56.100 -0.598 0.000 0.955 75 R CB -0.003 29.962 30.300 -0.560 0.000 0.851 75 R HN 0.249 nan 8.270 nan 0.000 0.432 76 R N -0.620 119.804 120.500 -0.127 0.000 2.080 76 R HA -0.112 4.228 4.340 0.000 0.000 0.236 76 R C 2.385 178.666 176.300 -0.031 0.000 1.137 76 R CA 1.591 57.651 56.100 -0.068 0.000 0.943 76 R CB -0.733 29.541 30.300 -0.044 0.000 0.846 76 R HN 0.391 nan 8.270 nan 0.000 0.431 77 G N -0.181 108.620 108.800 0.002 0.000 2.448 77 G HA2 -0.196 3.764 3.960 0.000 0.000 0.219 77 G HA3 -0.196 3.764 3.960 0.000 0.000 0.219 77 G C 1.410 176.307 174.900 -0.004 0.000 1.127 77 G CA 0.815 45.924 45.100 0.016 0.000 0.766 77 G HN 0.476 nan 8.290 nan 0.000 0.552 78 G N 0.826 109.611 108.800 -0.024 0.000 2.403 78 G HA2 -0.068 3.893 3.960 0.000 0.000 0.216 78 G HA3 -0.068 3.893 3.960 0.000 0.000 0.216 78 G C 1.707 176.609 174.900 0.004 0.000 1.154 78 G CA 0.476 45.521 45.100 -0.092 0.000 0.784 78 G HN 0.434 nan 8.290 nan 0.000 0.538 79 I N 0.304 120.866 120.570 -0.014 0.000 2.315 79 I HA -0.188 3.983 4.170 0.000 0.000 0.248 79 I C 2.991 179.131 176.117 0.039 0.000 1.117 79 I CA 1.001 62.313 61.300 0.020 0.000 1.404 79 I CB -0.126 37.863 38.000 -0.018 0.000 1.071 79 I HN 0.233 nan 8.210 nan 0.000 0.419 80 Q N -0.107 119.710 119.800 0.027 0.000 2.079 80 Q HA -0.227 4.113 4.340 0.000 0.000 0.200 80 Q C 2.182 178.197 176.000 0.025 0.000 0.974 80 Q CA 1.796 57.611 55.803 0.020 0.000 0.840 80 Q CB -0.257 28.491 28.738 0.017 0.000 0.898 80 Q HN 0.465 nan 8.270 nan 0.000 0.430 81 F N 1.158 121.050 119.950 -0.097 0.000 2.102 81 F HA -0.204 4.324 4.527 0.001 0.000 0.298 81 F C 2.153 177.871 175.800 -0.136 0.000 1.105 81 F CA 1.403 59.333 58.000 -0.118 0.000 1.239 81 F CB -0.266 38.630 39.000 -0.173 0.000 0.991 81 F HN 0.013 nan 8.300 nan 0.000 0.474 82 A N 0.001 122.839 122.820 0.030 0.000 1.877 82 A HA -0.191 4.129 4.320 0.000 0.000 0.216 82 A C 1.962 179.332 177.584 -0.357 0.000 1.186 82 A CA 1.990 53.887 52.037 -0.233 0.000 0.620 82 A CB -1.101 17.802 19.000 -0.162 0.000 0.822 82 A HN 0.440 nan 8.150 nan 0.000 0.443 83 D N -0.550 119.819 120.400 -0.053 0.000 2.104 83 D HA -0.097 4.543 4.640 0.000 0.000 0.194 83 D C 2.065 178.368 176.300 0.005 0.000 0.994 83 D CA 1.893 55.950 54.000 0.094 0.000 0.830 83 D CB -0.644 40.213 40.800 0.095 0.000 0.959 83 D HN 0.401 nan 8.370 nan 0.000 0.452 84 T N 0.888 115.388 114.554 -0.089 0.000 2.746 84 T HA -0.105 4.245 4.350 0.000 0.000 0.267 84 T C 1.892 176.520 174.700 -0.121 0.000 1.039 84 T CA 0.859 62.902 62.100 -0.095 0.000 1.142 84 T CB 0.077 68.851 68.868 -0.157 0.000 0.866 84 T HN 0.109 nan 8.240 nan 0.000 0.444 85 R N 0.632 120.965 120.500 -0.277 0.000 2.115 85 R HA 0.076 4.416 4.340 0.000 0.000 0.226 85 R C 2.812 179.106 176.300 -0.011 0.000 1.100 85 R CA 1.132 57.123 56.100 -0.182 0.000 0.980 85 R CB -0.950 29.121 30.300 -0.381 0.000 0.875 85 R HN 0.464 nan 8.270 nan 0.000 0.445 86 G N -0.205 108.551 108.800 -0.072 0.000 2.448 86 G HA2 -0.283 3.678 3.960 0.000 0.000 0.218 86 G HA3 -0.283 3.678 3.960 0.000 0.000 0.218 86 G C 1.259 176.251 174.900 0.154 0.000 1.135 86 G CA 0.184 45.333 45.100 0.081 0.000 0.784 86 G HN 0.279 nan 8.290 nan 0.000 0.543 87 Y N 1.731 122.027 120.300 -0.006 0.000 2.206 87 Y HA 0.235 4.785 4.550 0.000 0.000 0.292 87 Y C 2.847 178.684 175.900 -0.105 0.000 1.123 87 Y CA 0.921 59.002 58.100 -0.031 0.000 1.142 87 Y CB -0.388 38.045 38.460 -0.046 0.000 1.006 87 Y HN 0.203 nan 8.280 nan 0.000 0.518 88 A N -1.113 121.590 122.820 -0.195 0.000 2.019 88 A HA -0.081 4.240 4.320 0.000 0.000 0.219 88 A C 0.839 177.984 177.584 -0.732 0.000 1.164 88 A CA 1.650 53.387 52.037 -0.500 0.000 0.644 88 A CB -0.699 17.959 19.000 -0.570 0.000 0.805 88 A HN 0.567 nan 8.150 nan 0.000 0.449 89 Y N -1.992 118.238 120.300 -0.117 0.000 2.518 89 Y HA 0.527 5.078 4.550 0.000 0.000 0.150 89 Y C 0.025 175.881 175.900 -0.073 0.000 1.318 89 Y CA -0.459 57.586 58.100 -0.091 0.000 1.605 89 Y CB 0.059 38.476 38.460 -0.072 0.000 1.099 89 Y HN 0.160 nan 8.280 nan 0.000 0.380 90 D N -1.351 119.164 120.400 0.192 0.000 2.601 90 D HA 0.355 4.995 4.640 0.000 0.000 0.230 90 D C 0.316 176.707 176.300 0.151 0.000 1.106 90 D CA -0.509 53.559 54.000 0.112 0.000 0.873 90 D CB 1.573 42.417 40.800 0.073 0.000 1.515 90 D HN 0.253 nan 8.370 nan 0.000 0.468 91 R N 1.015 121.632 120.500 0.195 0.000 2.154 91 R HA -0.167 4.173 4.340 0.000 0.000 0.248 91 R C 1.396 177.879 176.300 0.305 0.000 1.155 91 R CA 1.052 57.361 56.100 0.348 0.000 0.979 91 R CB -0.107 30.362 30.300 0.282 0.000 0.869 91 R HN 0.232 nan 8.270 nan 0.000 0.452 92 R N 0.787 121.379 120.500 0.154 0.000 2.339 92 R HA -0.031 4.309 4.340 0.000 0.000 0.199 92 R C 0.746 177.110 176.300 0.107 0.000 1.018 92 R CA 0.822 56.978 56.100 0.093 0.000 1.036 92 R CB 0.072 30.340 30.300 -0.054 0.000 0.899 92 R HN 0.226 nan 8.270 nan 0.000 0.473 93 D N -1.026 119.425 120.400 0.085 0.000 2.360 93 D HA 0.026 4.667 4.640 0.000 0.000 0.210 93 D C -0.390 175.908 176.300 -0.002 0.000 1.047 93 D CA 0.251 54.257 54.000 0.010 0.000 0.854 93 D CB 0.633 41.396 40.800 -0.062 0.000 0.936 93 D HN -0.061 nan 8.370 nan 0.000 0.514 94 V N 2.230 122.163 119.914 0.031 0.000 2.455 94 V HA 0.161 4.281 4.120 0.000 0.000 0.273 94 V C 0.773 176.906 176.094 0.065 0.000 1.045 94 V CA 0.058 62.330 62.300 -0.046 0.000 0.976 94 V CB 1.075 32.702 31.823 -0.328 0.000 0.993 94 V HN 0.142 nan 8.190 nan 0.000 0.475 95 T N 1.558 116.142 114.554 0.050 0.000 2.924 95 T HA 0.569 4.919 4.350 0.000 0.000 0.291 95 T C 1.200 175.938 174.700 0.062 0.000 1.045 95 T CA -0.003 62.141 62.100 0.074 0.000 1.015 95 T CB 1.904 70.806 68.868 0.055 0.000 1.103 95 T HN 0.588 nan 8.240 nan 0.000 0.496 96 G N 0.316 109.171 108.800 0.091 0.000 2.408 96 G HA2 -0.148 3.812 3.960 0.000 0.000 0.217 96 G HA3 -0.148 3.812 3.960 0.000 0.000 0.217 96 G C 1.453 176.300 174.900 -0.090 0.000 1.150 96 G CA 0.542 45.699 45.100 0.095 0.000 0.776 96 G HN 0.834 nan 8.290 nan 0.000 0.542 97 R N 0.217 120.654 120.500 -0.106 0.000 2.096 97 R HA -0.159 4.181 4.340 0.000 0.000 0.240 97 R C 2.684 178.819 176.300 -0.275 0.000 1.139 97 R CA 2.070 57.973 56.100 -0.328 0.000 0.952 97 R CB -0.357 29.886 30.300 -0.094 0.000 0.854 97 R HN 0.463 nan 8.270 nan 0.000 0.436 98 Q N -0.112 119.612 119.800 -0.127 0.000 2.050 98 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 98 Q C 2.175 178.033 176.000 -0.237 0.000 0.980 98 Q CA 1.197 56.937 55.803 -0.105 0.000 0.840 98 Q CB -0.057 28.711 28.738 0.051 0.000 0.898 98 Q HN 0.277 nan 8.270 nan 0.000 0.424 99 L N 0.260 121.368 121.223 -0.192 0.000 2.079 99 L HA -0.175 4.165 4.340 0.000 0.000 0.210 99 L C 2.322 179.008 176.870 -0.306 0.000 1.081 99 L CA 1.840 56.487 54.840 -0.321 0.000 0.752 99 L CB -1.579 40.432 42.059 -0.080 0.000 0.896 99 L HN 0.235 nan 8.230 nan 0.000 0.433 100 A N -0.195 122.501 122.820 -0.207 0.000 1.877 100 A HA -0.237 4.083 4.320 0.000 0.000 0.216 100 A C 2.166 179.649 177.584 -0.169 0.000 1.186 100 A CA 1.749 53.694 52.037 -0.154 0.000 0.620 100 A CB -0.664 18.026 19.000 -0.517 0.000 0.822 100 A HN 0.449 nan 8.150 nan 0.000 0.443 101 N N 0.354 118.900 118.700 -0.257 0.000 2.149 101 N HA -0.135 4.605 4.740 0.000 0.000 0.188 101 N C 1.652 177.026 175.510 -0.227 0.000 1.019 101 N CA 1.779 54.706 53.050 -0.205 0.000 0.857 101 N CB -0.294 38.078 38.487 -0.191 0.000 0.997 101 N HN 0.228 nan 8.380 nan 0.000 0.426 102 V N 0.312 119.993 119.914 -0.389 0.000 2.379 102 V HA -0.188 3.932 4.120 0.000 0.000 0.245 102 V C 1.849 177.754 176.094 -0.315 0.000 1.044 102 V CA 1.225 63.225 62.300 -0.500 0.000 1.036 102 V CB -0.824 30.383 31.823 -1.026 0.000 0.664 102 V HN 0.206 nan 8.190 nan 0.000 0.453 103 Y N 0.937 121.118 120.300 -0.199 0.000 2.181 103 Y HA -0.172 4.378 4.550 0.000 0.000 0.288 103 Y C 2.559 178.410 175.900 -0.082 0.000 1.146 103 Y CA 0.982 59.021 58.100 -0.100 0.000 1.164 103 Y CB -1.198 37.240 38.460 -0.037 0.000 0.982 103 Y HN 0.188 nan 8.280 nan 0.000 0.515 104 A N -0.374 122.483 122.820 0.062 0.000 1.883 104 A HA -0.301 4.019 4.320 0.000 0.000 0.217 104 A C 2.159 179.731 177.584 -0.019 0.000 1.186 104 A CA 2.044 54.081 52.037 0.001 0.000 0.624 104 A CB -0.845 18.134 19.000 -0.036 0.000 0.822 104 A HN 0.431 nan 8.150 nan 0.000 0.444 105 Q N -0.784 118.987 119.800 -0.047 0.000 2.124 105 Q HA -0.107 4.234 4.340 0.000 0.000 0.202 105 Q C 2.172 178.154 176.000 -0.030 0.000 0.977 105 Q CA 2.262 58.037 55.803 -0.047 0.000 0.850 105 Q CB -0.371 28.322 28.738 -0.074 0.000 0.901 105 Q HN 0.733 nan 8.270 nan 0.000 0.429 106 T N 0.135 114.674 114.554 -0.025 0.000 2.698 106 T HA -0.075 4.276 4.350 0.000 0.000 0.260 106 T C 1.733 176.423 174.700 -0.016 0.000 1.044 106 T CA 1.010 63.099 62.100 -0.019 0.000 1.149 106 T CB -0.332 68.542 68.868 0.010 0.000 0.864 106 T HN 0.173 nan 8.240 nan 0.000 0.419 107 L N 0.939 122.175 121.223 0.021 0.000 2.042 107 L HA -0.051 4.289 4.340 0.000 0.000 0.210 107 L C 3.034 179.946 176.870 0.069 0.000 1.076 107 L CA 1.405 56.265 54.840 0.034 0.000 0.749 107 L CB -1.075 41.022 42.059 0.063 0.000 0.893 107 L HN 0.406 nan 8.230 nan 0.000 0.432 108 G N -0.971 107.850 108.800 0.035 0.000 2.469 108 G HA2 -0.275 3.685 3.960 0.000 0.000 0.219 108 G HA3 -0.275 3.685 3.960 0.000 0.000 0.219 108 G C 1.568 176.530 174.900 0.103 0.000 1.150 108 G CA 1.511 46.642 45.100 0.051 0.000 0.763 108 G HN 0.315 nan 8.290 nan 0.000 0.561 109 T N 0.977 115.561 114.554 0.050 0.000 2.851 109 T HA 0.075 4.425 4.350 0.000 0.000 0.262 109 T C 2.416 177.138 174.700 0.036 0.000 1.043 109 T CA 0.629 62.752 62.100 0.038 0.000 1.140 109 T CB -0.086 68.783 68.868 0.002 0.000 0.872 109 T HN 0.241 nan 8.240 nan 0.000 0.446 110 I N 0.591 121.159 120.570 -0.002 0.000 2.163 110 I HA -0.174 3.996 4.170 0.000 0.000 0.243 110 I C 2.143 178.293 176.117 0.056 0.000 1.085 110 I CA 1.441 62.712 61.300 -0.048 0.000 1.347 110 I CB -0.427 37.431 38.000 -0.237 0.000 1.044 110 I HN 0.151 nan 8.210 nan 0.000 0.408 111 F N 1.723 121.679 119.950 0.011 0.000 2.120 111 F HA -0.284 4.244 4.527 0.000 0.000 0.300 111 F C 2.506 178.338 175.800 0.053 0.000 1.095 111 F CA 2.160 60.202 58.000 0.069 0.000 1.249 111 F CB -0.430 38.629 39.000 0.099 0.000 0.995 111 F HN -0.035 nan 8.300 nan 0.000 0.480 112 T N -0.705 113.921 114.554 0.120 0.000 3.014 112 T HA -0.036 4.314 4.350 0.000 0.000 0.263 112 T C 1.478 176.165 174.700 -0.021 0.000 1.078 112 T CA 1.247 63.370 62.100 0.039 0.000 1.135 112 T CB 0.014 68.947 68.868 0.108 0.000 0.895 112 T HN 0.242 nan 8.240 nan 0.000 0.480 113 E N 0.205 120.398 120.200 -0.013 0.000 2.453 113 E HA 0.203 4.553 4.350 0.000 0.000 0.211 113 E C 0.796 177.384 176.600 -0.021 0.000 0.897 113 E CA 0.079 56.470 56.400 -0.015 0.000 1.063 113 E CB 0.246 29.946 29.700 -0.001 0.000 1.080 113 E HN 0.413 nan 8.360 nan 0.000 0.512 114 Q N 0.332 120.117 119.800 -0.024 0.000 2.500 114 Q HA 0.317 4.658 4.340 0.000 0.000 0.215 114 Q C 1.170 177.160 176.000 -0.017 0.000 1.062 114 Q CA 0.272 56.071 55.803 -0.006 0.000 0.996 114 Q CB 0.886 29.636 28.738 0.021 0.000 1.239 114 Q HN 0.073 nan 8.270 nan 0.000 0.578 115 A N 1.266 124.087 122.820 0.001 0.000 1.855 115 A HA -0.095 4.225 4.320 0.000 0.000 0.215 115 A C 0.891 178.462 177.584 -0.022 0.000 1.191 115 A CA 1.393 53.424 52.037 -0.011 0.000 0.613 115 A CB 0.039 19.040 19.000 0.001 0.000 0.829 115 A HN 0.542 nan 8.150 nan 0.000 0.442 116 K N 0.283 120.689 120.400 0.009 0.000 2.203 116 K HA 0.459 4.779 4.320 0.000 0.000 0.251 116 K C -2.928 173.708 176.600 0.060 0.000 0.944 116 K CA -2.427 53.868 56.287 0.013 0.000 0.829 116 K CB 1.885 34.404 32.500 0.032 0.000 1.125 116 K HN 0.092 nan 8.250 nan 0.000 0.430 117 P HA 0.108 nan 4.420 nan 0.000 0.281 117 P C -1.104 176.395 177.300 0.333 0.000 1.281 117 P CA -0.433 62.765 63.100 0.163 0.000 0.811 117 P CB 0.460 32.239 31.700 0.132 0.000 1.154 118 Y N 0.097 120.492 120.300 0.160 0.000 2.335 118 Y HA 0.123 4.674 4.550 0.000 0.000 0.331 118 Y C 1.100 177.080 175.900 0.133 0.000 1.094 118 Y CA -0.161 58.019 58.100 0.133 0.000 1.253 118 Y CB 0.194 38.745 38.460 0.150 0.000 1.203 118 Y HN 0.323 nan 8.280 nan 0.000 0.508 119 E N 3.490 123.758 120.200 0.113 0.000 2.028 119 E HA 0.372 4.723 4.350 0.000 0.000 0.275 119 E C -0.891 175.785 176.600 0.127 0.000 1.171 119 E CA -0.322 56.122 56.400 0.074 0.000 1.186 119 E CB 0.084 29.790 29.700 0.009 0.000 1.256 119 E HN 0.391 nan 8.360 nan 0.000 0.474 120 V N -1.447 118.592 119.914 0.208 0.000 3.178 120 V HA 0.602 4.722 4.120 0.000 0.000 0.302 120 V C -1.008 175.186 176.094 0.165 0.000 1.262 120 V CA -1.056 61.363 62.300 0.198 0.000 1.030 120 V CB 2.430 34.406 31.823 0.254 0.000 1.074 120 V HN 0.301 nan 8.190 nan 0.000 0.438 121 E N 1.437 121.672 120.200 0.057 0.000 2.308 121 E HA 0.770 5.121 4.350 0.000 0.000 0.275 121 E C -1.792 174.729 176.600 -0.132 0.000 0.890 121 E CA -0.772 55.630 56.400 0.002 0.000 0.754 121 E CB 2.185 31.897 29.700 0.020 0.000 1.207 121 E HN 0.915 nan 8.360 nan 0.000 0.426 122 L N 1.015 122.139 121.223 -0.165 0.000 2.376 122 L HA 0.781 5.122 4.340 0.000 0.000 0.258 122 L C -1.169 175.573 176.870 -0.214 0.000 1.013 122 L CA -1.023 53.628 54.840 -0.314 0.000 0.822 122 L CB 1.540 43.299 42.059 -0.500 0.000 1.388 122 L HN 0.554 nan 8.230 nan 0.000 0.413 123 C N 1.270 120.410 119.300 -0.266 0.000 2.408 123 C HA 0.898 5.358 4.460 0.000 0.000 0.321 123 C C -0.544 174.459 174.990 0.022 0.000 1.245 123 C CA -0.329 58.654 59.018 -0.059 0.000 1.523 123 C CB 1.131 28.886 27.740 0.026 0.000 2.178 123 C HN 0.669 nan 8.230 nan 0.000 0.488 124 V N 5.751 125.780 119.914 0.192 0.000 2.409 124 V HA 0.789 4.909 4.120 0.000 0.000 0.291 124 V C 0.425 176.736 176.094 0.362 0.000 1.020 124 V CA -0.077 62.407 62.300 0.308 0.000 0.848 124 V CB 1.345 33.362 31.823 0.324 0.000 0.990 124 V HN 1.134 nan 8.190 nan 0.000 0.430 125 A N 4.219 127.271 122.820 0.387 0.000 2.365 125 A HA 0.876 5.197 4.320 0.000 0.000 0.318 125 A C -0.622 177.136 177.584 0.289 0.000 1.091 125 A CA -0.606 51.626 52.037 0.325 0.000 0.763 125 A CB 1.528 20.742 19.000 0.357 0.000 1.248 125 A HN 0.810 nan 8.150 nan 0.000 0.442 126 E N 1.435 121.753 120.200 0.198 0.000 2.246 126 E HA 0.537 4.887 4.350 0.000 0.000 0.266 126 E C -0.856 175.784 176.600 0.067 0.000 0.880 126 E CA -0.676 55.812 56.400 0.147 0.000 0.762 126 E CB 1.818 31.607 29.700 0.148 0.000 1.180 126 E HN 0.754 nan 8.360 nan 0.000 0.416 127 V N 1.009 120.949 119.914 0.042 0.000 3.211 127 V HA 0.898 5.018 4.120 0.000 0.000 0.319 127 V C 0.406 176.466 176.094 -0.057 0.000 1.096 127 V CA -0.480 61.813 62.300 -0.010 0.000 1.029 127 V CB 1.179 32.999 31.823 -0.004 0.000 1.137 127 V HN 0.776 nan 8.190 nan 0.000 0.453 128 A N 0.333 123.120 122.820 -0.055 0.000 2.327 128 A HA 0.431 4.751 4.320 0.000 0.000 0.255 128 A C 0.299 177.849 177.584 -0.057 0.000 1.099 128 A CA -0.406 51.597 52.037 -0.057 0.000 0.801 128 A CB -0.292 18.701 19.000 -0.012 0.000 1.062 128 A HN 1.000 nan 8.150 nan 0.000 0.496 129 H N -0.707 118.404 119.070 0.069 0.000 2.629 129 H HA 0.079 4.635 4.556 0.000 0.000 0.357 129 H C -0.550 174.843 175.328 0.109 0.000 1.121 129 H CA 0.393 56.503 56.048 0.103 0.000 1.406 129 H CB 0.385 30.207 29.762 0.099 0.000 1.456 129 H HN 0.632 nan 8.280 nan 0.000 0.579 130 Y N 1.205 121.606 120.300 0.168 0.000 2.887 130 Y HA -0.075 4.475 4.550 0.001 0.000 0.350 130 Y C 1.418 177.365 175.900 0.079 0.000 1.294 130 Y CA 1.788 59.946 58.100 0.095 0.000 1.622 130 Y CB -0.336 38.172 38.460 0.080 0.000 1.201 130 Y HN 0.977 nan 8.280 nan 0.000 0.546 131 G N 3.494 112.030 108.800 -0.439 0.000 2.284 131 G HA2 -0.256 3.705 3.960 0.000 0.000 0.230 131 G HA3 -0.256 3.705 3.960 0.000 0.000 0.230 131 G C 0.308 175.146 174.900 -0.104 0.000 1.021 131 G CA 0.189 45.118 45.100 -0.285 0.000 0.619 131 G HN 0.611 nan 8.290 nan 0.000 0.510 132 E N 0.690 120.878 120.200 -0.019 0.000 2.376 132 E HA 0.515 4.865 4.350 0.000 0.000 0.254 132 E C 0.132 176.719 176.600 -0.022 0.000 1.213 132 E CA 0.402 56.808 56.400 0.010 0.000 0.945 132 E CB 0.478 30.222 29.700 0.073 0.000 1.057 132 E HN 0.471 nan 8.360 nan 0.000 0.479 133 T N -0.830 113.716 114.554 -0.012 0.000 3.009 133 T HA 0.439 4.789 4.350 0.000 0.000 0.346 133 T C -0.629 174.063 174.700 -0.013 0.000 1.092 133 T CA -0.975 61.110 62.100 -0.024 0.000 1.080 133 T CB 0.540 69.392 68.868 -0.027 0.000 1.037 133 T HN 0.377 nan 8.240 nan 0.000 0.487 134 K N 2.551 122.941 120.400 -0.016 0.000 2.468 134 K HA 0.485 4.805 4.320 0.000 0.000 0.252 134 K C -0.495 176.087 176.600 -0.031 0.000 0.932 134 K CA -0.930 55.350 56.287 -0.013 0.000 0.794 134 K CB 1.844 34.347 32.500 0.005 0.000 1.241 134 K HN 0.516 nan 8.250 nan 0.000 0.428 135 R N 3.562 124.041 120.500 -0.035 0.000 2.449 135 R HA 0.134 4.475 4.340 0.000 0.000 0.296 135 R C -2.200 174.062 176.300 -0.063 0.000 1.047 135 R CA -1.472 54.596 56.100 -0.052 0.000 1.018 135 R CB -0.195 30.068 30.300 -0.061 0.000 0.962 135 R HN 0.416 nan 8.270 nan 0.000 0.428 136 P HA -0.097 nan 4.420 nan 0.000 0.270 136 P C -0.737 176.505 177.300 -0.097 0.000 1.221 136 P CA 0.372 63.429 63.100 -0.072 0.000 0.788 136 P CB 0.544 32.194 31.700 -0.083 0.000 0.904 137 E N 0.440 120.593 120.200 -0.078 0.000 2.248 137 E HA 0.555 4.905 4.350 0.000 0.000 0.267 137 E C -0.992 175.498 176.600 -0.182 0.000 0.877 137 E CA -0.607 55.694 56.400 -0.165 0.000 0.759 137 E CB 1.345 31.004 29.700 -0.068 0.000 1.182 137 E HN 0.246 nan 8.360 nan 0.000 0.418 138 L N 2.631 123.625 121.223 -0.381 0.000 2.401 138 L HA 0.575 4.915 4.340 0.000 0.000 0.266 138 L C -1.333 175.264 176.870 -0.455 0.000 0.991 138 L CA -0.850 53.840 54.840 -0.250 0.000 0.818 138 L CB 1.185 43.126 42.059 -0.197 0.000 1.321 138 L HN 0.524 nan 8.230 nan 0.000 0.413 139 Y N 0.933 121.229 120.300 -0.007 0.000 2.477 139 Y HA 0.637 5.187 4.550 0.000 0.000 0.347 139 Y C -0.387 175.499 175.900 -0.024 0.000 0.981 139 Y CA -0.747 57.343 58.100 -0.017 0.000 1.033 139 Y CB 2.383 40.851 38.460 0.013 0.000 1.245 139 Y HN 0.452 nan 8.280 nan 0.000 0.455 140 R N 2.499 123.064 120.500 0.109 0.000 2.670 140 R HA 0.806 5.147 4.340 0.000 0.000 0.289 140 R C -2.113 174.202 176.300 0.026 0.000 0.965 140 R CA -0.722 55.395 56.100 0.030 0.000 0.899 140 R CB 1.027 31.313 30.300 -0.022 0.000 1.173 140 R HN 0.679 nan 8.270 nan 0.000 0.456 141 I N 2.951 123.513 120.570 -0.012 0.000 2.466 141 I HA 0.246 4.416 4.170 0.000 0.000 0.289 141 I C 0.465 176.545 176.117 -0.062 0.000 1.026 141 I CA -0.471 60.812 61.300 -0.028 0.000 1.078 141 I CB 2.025 40.026 38.000 0.002 0.000 1.249 141 I HN 0.715 nan 8.210 nan 0.000 0.429 142 T N 1.422 115.907 114.554 -0.116 0.000 2.788 142 T HA 0.242 4.592 4.350 0.000 0.000 0.280 142 T C 1.274 175.874 174.700 -0.166 0.000 0.984 142 T CA -0.147 61.838 62.100 -0.192 0.000 0.972 142 T CB 0.430 69.067 68.868 -0.385 0.000 1.039 142 T HN 0.595 nan 8.240 nan 0.000 0.530 143 Y N 0.413 120.699 120.300 -0.023 0.000 2.274 143 Y HA -0.018 4.532 4.550 0.000 0.000 0.290 143 Y C 1.818 177.679 175.900 -0.065 0.000 1.145 143 Y CA 1.229 59.352 58.100 0.040 0.000 1.203 143 Y CB -0.965 37.568 38.460 0.121 0.000 0.984 143 Y HN 0.662 nan 8.280 nan 0.000 0.533 144 D N -0.382 119.623 120.400 -0.658 0.000 2.340 144 D HA 0.126 4.767 4.640 0.000 0.000 0.220 144 D C 1.726 177.787 176.300 -0.399 0.000 1.039 144 D CA 0.660 54.144 54.000 -0.860 0.000 0.866 144 D CB -0.066 39.981 40.800 -1.256 0.000 0.913 144 D HN 0.586 nan 8.370 nan 0.000 0.523 145 G N -0.018 108.637 108.800 -0.241 0.000 2.157 145 G HA2 -0.259 3.701 3.960 0.000 0.000 0.239 145 G HA3 -0.259 3.701 3.960 0.000 0.000 0.239 145 G C 0.249 175.067 174.900 -0.136 0.000 0.982 145 G CA 0.169 45.192 45.100 -0.129 0.000 0.650 145 G HN 0.402 nan 8.290 nan 0.000 0.527 146 S N -0.066 115.514 115.700 -0.200 0.000 2.576 146 S HA 0.590 5.061 4.470 0.000 0.000 0.276 146 S C 0.248 174.789 174.600 -0.099 0.000 1.339 146 S CA 0.265 58.373 58.200 -0.154 0.000 1.039 146 S CB 1.719 64.802 63.200 -0.195 0.000 0.902 146 S HN 0.770 nan 8.310 nan 0.000 0.516 147 I N 1.533 122.070 120.570 -0.056 0.000 2.545 147 I HA 0.716 4.886 4.170 0.000 0.000 0.292 147 I C -0.858 175.268 176.117 0.016 0.000 1.040 147 I CA -0.761 60.535 61.300 -0.006 0.000 1.068 147 I CB 1.454 39.461 38.000 0.012 0.000 1.251 147 I HN 0.687 nan 8.210 nan 0.000 0.424 148 A N 4.922 127.767 122.820 0.041 0.000 2.386 148 A HA 0.470 4.790 4.320 0.000 0.000 0.311 148 A C -1.346 176.244 177.584 0.009 0.000 1.068 148 A CA -0.557 51.485 52.037 0.008 0.000 0.743 148 A CB 1.382 20.355 19.000 -0.044 0.000 1.258 148 A HN 0.676 nan 8.150 nan 0.000 0.429 149 D N 2.045 122.409 120.400 -0.060 0.000 2.468 149 D HA 0.243 4.884 4.640 0.000 0.000 0.218 149 D C -0.512 175.625 176.300 -0.272 0.000 1.155 149 D CA 0.046 53.914 54.000 -0.220 0.000 0.924 149 D CB 0.474 41.194 40.800 -0.134 0.000 1.029 149 D HN 0.345 nan 8.370 nan 0.000 0.515 150 E N 3.400 123.404 120.200 -0.328 0.000 2.229 150 E HA 0.196 4.547 4.350 0.000 0.000 0.283 150 E C -1.593 174.772 176.600 -0.392 0.000 1.030 150 E CA -1.982 54.217 56.400 -0.335 0.000 0.836 150 E CB 1.432 30.936 29.700 -0.327 0.000 1.068 150 E HN 0.299 nan 8.360 nan 0.000 0.401 151 P HA -0.013 nan 4.420 nan 0.000 0.218 151 P C 0.375 177.188 177.300 -0.811 0.000 1.152 151 P CA 1.254 64.009 63.100 -0.575 0.000 0.826 151 P CB 0.363 31.745 31.700 -0.531 0.000 0.790 152 H N -3.383 115.450 119.070 -0.395 0.000 2.824 152 H HA 0.323 4.879 4.556 0.000 0.000 0.238 152 H C 0.312 175.401 175.328 -0.398 0.000 0.931 152 H CA -0.025 55.789 56.048 -0.390 0.000 1.090 152 H CB 0.397 29.851 29.762 -0.514 0.000 1.433 152 H HN 0.082 nan 8.280 nan 0.000 0.437 153 F N -1.727 118.052 119.950 -0.285 0.000 2.741 153 F HA 0.700 5.227 4.527 0.000 0.000 0.313 153 F C -1.804 173.897 175.800 -0.164 0.000 1.153 153 F CA -1.503 56.348 58.000 -0.249 0.000 0.931 153 F CB 1.165 39.975 39.000 -0.317 0.000 1.335 153 F HN -0.277 nan 8.300 nan 0.000 0.460 154 V N 1.554 121.525 119.914 0.095 0.000 2.888 154 V HA 0.761 4.881 4.120 0.000 0.000 0.309 154 V C -1.264 174.903 176.094 0.122 0.000 1.114 154 V CA -0.790 61.534 62.300 0.039 0.000 0.940 154 V CB 2.182 33.992 31.823 -0.021 0.000 1.021 154 V HN 0.831 nan 8.190 nan 0.000 0.426 155 V N 5.227 125.202 119.914 0.101 0.000 2.709 155 V HA 0.714 4.834 4.120 0.000 0.000 0.308 155 V C -0.488 175.628 176.094 0.037 0.000 1.062 155 V CA -0.404 61.943 62.300 0.079 0.000 0.901 155 V CB 1.868 33.749 31.823 0.098 0.000 1.003 155 V HN 0.925 nan 8.190 nan 0.000 0.425 156 M N 2.446 122.057 119.600 0.018 0.000 2.520 156 M HA 0.838 5.319 4.480 0.000 0.000 0.283 156 M C -0.050 176.250 176.300 0.001 0.000 1.237 156 M CA -0.327 54.974 55.300 0.001 0.000 0.885 156 M CB 2.547 35.127 32.600 -0.034 0.000 1.727 156 M HN 1.028 nan 8.290 nan 0.000 0.468 157 G N 0.487 109.295 108.800 0.012 0.000 2.785 157 G HA2 0.407 4.367 3.960 0.000 0.000 0.686 157 G HA3 0.407 4.367 3.960 0.000 0.000 0.686 157 G C 0.085 175.001 174.900 0.028 0.000 1.155 157 G CA -0.177 44.935 45.100 0.021 0.000 0.760 157 G HN 1.768 nan 8.290 nan 0.000 0.624 158 G N 0.481 109.301 108.800 0.033 0.000 2.614 158 G HA2 0.221 4.182 3.960 0.000 0.000 0.303 158 G HA3 0.221 4.182 3.960 0.000 0.000 0.303 158 G C 0.819 175.736 174.900 0.028 0.000 1.270 158 G CA 1.543 46.661 45.100 0.029 0.000 0.988 158 G HN 2.762 nan 8.290 nan 0.000 0.551 159 T N -1.959 112.608 114.554 0.023 0.000 2.738 159 T HA 0.572 4.922 4.350 0.000 0.000 0.298 159 T C 1.403 176.116 174.700 0.021 0.000 0.962 159 T CA 0.744 62.857 62.100 0.022 0.000 0.972 159 T CB 1.220 70.099 68.868 0.018 0.000 0.928 159 T HN 1.462 nan 8.240 nan 0.000 0.474 160 T N 0.886 115.455 114.554 0.026 0.000 2.901 160 T HA -0.008 4.342 4.350 0.000 0.000 0.252 160 T C 1.521 176.237 174.700 0.027 0.000 1.035 160 T CA 0.355 62.472 62.100 0.028 0.000 1.142 160 T CB -0.387 68.502 68.868 0.036 0.000 0.869 160 T HN 0.473 nan 8.240 nan 0.000 0.442 161 E N 2.809 123.026 120.200 0.027 0.000 2.149 161 E HA -0.135 4.215 4.350 0.000 0.000 0.215 161 E C -0.288 176.322 176.600 0.017 0.000 1.055 161 E CA 2.326 58.742 56.400 0.026 0.000 0.870 161 E CB -1.744 27.969 29.700 0.022 0.000 0.764 161 E HN 0.499 nan 8.360 nan 0.000 0.463 162 P HA -0.163 nan 4.420 nan 0.000 0.213 162 P C 1.612 178.905 177.300 -0.012 0.000 1.170 162 P CA 1.556 64.656 63.100 -0.000 0.000 0.898 162 P CB -0.160 31.540 31.700 -0.001 0.000 0.787 163 I N -0.086 120.478 120.570 -0.012 0.000 2.194 163 I HA -0.264 3.907 4.170 0.000 0.000 0.246 163 I C 2.686 178.772 176.117 -0.051 0.000 1.093 163 I CA 1.744 63.026 61.300 -0.030 0.000 1.355 163 I CB -1.214 36.777 38.000 -0.014 0.000 1.046 163 I HN -0.073 nan 8.210 nan 0.000 0.413 164 A N 1.452 124.271 122.820 -0.003 0.000 1.858 164 A HA -0.205 4.115 4.320 0.000 0.000 0.216 164 A C 2.150 179.736 177.584 0.002 0.000 1.190 164 A CA 1.979 54.041 52.037 0.041 0.000 0.617 164 A CB -0.717 18.345 19.000 0.102 0.000 0.827 164 A HN 0.442 nan 8.150 nan 0.000 0.443 165 N N 0.393 119.097 118.700 0.006 0.000 2.142 165 N HA -0.105 4.635 4.740 0.000 0.000 0.186 165 N C 1.976 177.461 175.510 -0.040 0.000 1.023 165 N CA 1.515 54.566 53.050 0.001 0.000 0.852 165 N CB -0.613 37.879 38.487 0.008 0.000 0.998 165 N HN 0.463 nan 8.380 nan 0.000 0.424 166 A N 1.840 124.626 122.820 -0.057 0.000 1.908 166 A HA -0.106 4.214 4.320 0.000 0.000 0.218 166 A C 2.425 179.932 177.584 -0.129 0.000 1.181 166 A CA 1.066 53.059 52.037 -0.074 0.000 0.627 166 A CB -0.839 18.120 19.000 -0.069 0.000 0.818 166 A HN 0.207 nan 8.150 nan 0.000 0.445 167 L N -0.667 120.414 121.223 -0.237 0.000 2.046 167 L HA -0.219 4.121 4.340 0.000 0.000 0.208 167 L C 2.673 179.307 176.870 -0.392 0.000 1.077 167 L CA 2.003 56.559 54.840 -0.474 0.000 0.747 167 L CB -0.476 40.988 42.059 -0.991 0.000 0.896 167 L HN 0.497 nan 8.230 nan 0.000 0.432 168 K N 0.586 120.869 120.400 -0.195 0.000 2.057 168 K HA -0.205 4.115 4.320 0.000 0.000 0.207 168 K C 1.898 178.524 176.600 0.044 0.000 1.049 168 K CA 1.609 57.934 56.287 0.062 0.000 0.931 168 K CB 0.024 32.614 32.500 0.149 0.000 0.714 168 K HN 0.361 nan 8.250 nan 0.000 0.440 169 E N 0.070 120.268 120.200 -0.002 0.000 2.106 169 E HA -0.114 4.236 4.350 0.000 0.000 0.192 169 E C 1.739 178.331 176.600 -0.014 0.000 0.984 169 E CA 1.569 57.967 56.400 -0.004 0.000 0.806 169 E CB 0.107 29.799 29.700 -0.013 0.000 0.750 169 E HN 0.416 nan 8.360 nan 0.000 0.458 170 S N -0.495 115.186 115.700 -0.031 0.000 2.540 170 S HA -0.000 4.470 4.470 0.000 0.000 0.218 170 S C 0.315 174.902 174.600 -0.022 0.000 0.977 170 S CA -0.595 57.583 58.200 -0.037 0.000 0.918 170 S CB -0.192 62.978 63.200 -0.051 0.000 0.806 170 S HN 0.221 nan 8.310 nan 0.000 0.496 171 Y N 3.216 123.435 120.300 -0.135 0.000 2.511 171 Y HA 0.451 5.001 4.550 0.000 0.000 0.332 171 Y C -0.025 175.840 175.900 -0.058 0.000 1.177 171 Y CA -0.774 57.258 58.100 -0.113 0.000 1.422 171 Y CB 0.132 38.535 38.460 -0.096 0.000 1.271 171 Y HN 0.324 nan 8.280 nan 0.000 0.550 172 A N 6.630 128.968 122.820 -0.802 0.000 2.343 172 A HA 0.376 4.696 4.320 0.000 0.000 0.308 172 A C -0.712 176.366 177.584 -0.844 0.000 1.092 172 A CA -0.902 50.729 52.037 -0.677 0.000 0.751 172 A CB 0.669 19.492 19.000 -0.294 0.000 1.203 172 A HN 0.826 nan 8.150 nan 0.000 0.452 173 E N 2.373 122.207 120.200 -0.610 0.000 2.373 173 E HA 0.125 4.475 4.350 0.000 0.000 0.267 173 E C -0.067 176.473 176.600 -0.101 0.000 1.032 173 E CA -0.036 56.201 56.400 -0.271 0.000 0.889 173 E CB 0.068 29.713 29.700 -0.091 0.000 0.984 173 E HN 0.748 nan 8.360 nan 0.000 0.425 174 N N 0.992 119.698 118.700 0.010 0.000 2.735 174 N HA -0.241 4.499 4.740 0.000 0.000 0.248 174 N C -0.814 174.723 175.510 0.045 0.000 1.083 174 N CA 0.137 53.211 53.050 0.039 0.000 0.703 174 N CB -0.907 37.587 38.487 0.012 0.000 1.005 174 N HN 0.548 nan 8.380 nan 0.000 0.550 175 A N 0.911 123.761 122.820 0.050 0.000 2.386 175 A HA 0.458 4.779 4.320 0.000 0.000 0.248 175 A C 0.970 178.602 177.584 0.081 0.000 1.082 175 A CA 0.193 52.246 52.037 0.026 0.000 0.789 175 A CB 0.514 19.504 19.000 -0.016 0.000 1.025 175 A HN 0.468 nan 8.150 nan 0.000 0.490 176 S N 1.129 116.845 115.700 0.027 0.000 2.576 176 S HA 0.142 4.612 4.470 0.000 0.000 0.272 176 S C 1.083 175.648 174.600 -0.058 0.000 1.352 176 S CA 0.169 58.385 58.200 0.026 0.000 1.021 176 S CB 0.348 63.546 63.200 -0.002 0.000 0.887 176 S HN 1.418 nan 8.310 nan 0.000 0.542 177 L N 2.296 123.448 121.223 -0.118 0.000 2.042 177 L HA -0.027 4.314 4.340 0.000 0.000 0.210 177 L C 2.409 179.136 176.870 -0.238 0.000 1.076 177 L CA 2.459 57.074 54.840 -0.374 0.000 0.749 177 L CB -1.772 40.105 42.059 -0.303 0.000 0.893 177 L HN 0.944 nan 8.230 nan 0.000 0.432 178 T N -0.196 114.282 114.554 -0.128 0.000 2.746 178 T HA -0.162 4.188 4.350 0.000 0.000 0.267 178 T C 1.515 176.163 174.700 -0.086 0.000 1.039 178 T CA 1.582 63.626 62.100 -0.093 0.000 1.142 178 T CB -0.408 68.426 68.868 -0.057 0.000 0.866 178 T HN 0.457 nan 8.240 nan 0.000 0.444 179 D N 1.357 121.712 120.400 -0.075 0.000 2.117 179 D HA -0.026 4.615 4.640 0.000 0.000 0.197 179 D C 2.404 178.662 176.300 -0.069 0.000 0.987 179 D CA 1.235 55.198 54.000 -0.061 0.000 0.829 179 D CB -0.385 40.386 40.800 -0.049 0.000 0.961 179 D HN 0.412 nan 8.370 nan 0.000 0.460 180 A N 1.065 123.830 122.820 -0.093 0.000 1.902 180 A HA -0.145 4.175 4.320 0.000 0.000 0.217 180 A C 2.177 179.708 177.584 -0.089 0.000 1.181 180 A CA 0.970 52.959 52.037 -0.079 0.000 0.623 180 A CB -0.680 18.245 19.000 -0.124 0.000 0.818 180 A HN 0.229 nan 8.150 nan 0.000 0.443 181 L N 0.008 121.156 121.223 -0.125 0.000 2.046 181 L HA -0.126 4.214 4.340 0.000 0.000 0.208 181 L C 2.414 179.245 176.870 -0.064 0.000 1.077 181 L CA 2.499 57.281 54.840 -0.097 0.000 0.747 181 L CB -0.689 41.309 42.059 -0.103 0.000 0.896 181 L HN 0.479 nan 8.230 nan 0.000 0.432 182 R N -0.302 120.163 120.500 -0.060 0.000 2.081 182 R HA -0.149 4.191 4.340 0.000 0.000 0.235 182 R C 2.286 178.560 176.300 -0.044 0.000 1.131 182 R CA 2.111 58.183 56.100 -0.046 0.000 0.960 182 R CB -0.397 29.877 30.300 -0.043 0.000 0.856 182 R HN 0.524 nan 8.270 nan 0.000 0.436 183 I N 0.723 121.265 120.570 -0.046 0.000 2.226 183 I HA -0.227 3.943 4.170 0.000 0.000 0.245 183 I C 2.624 178.708 176.117 -0.054 0.000 1.100 183 I CA 1.294 62.566 61.300 -0.046 0.000 1.374 183 I CB -0.526 37.454 38.000 -0.034 0.000 1.057 183 I HN 0.267 nan 8.210 nan 0.000 0.413 184 A N 0.770 123.560 122.820 -0.050 0.000 1.902 184 A HA -0.131 4.190 4.320 0.000 0.000 0.217 184 A C 2.458 180.016 177.584 -0.043 0.000 1.181 184 A CA 1.764 53.769 52.037 -0.053 0.000 0.623 184 A CB -0.957 18.018 19.000 -0.041 0.000 0.818 184 A HN 0.246 nan 8.150 nan 0.000 0.443 185 V N -0.108 119.784 119.914 -0.036 0.000 2.343 185 V HA -0.246 3.874 4.120 0.000 0.000 0.247 185 V C 3.036 179.113 176.094 -0.029 0.000 1.051 185 V CA 1.903 64.187 62.300 -0.027 0.000 1.036 185 V CB -1.305 30.503 31.823 -0.025 0.000 0.654 185 V HN 0.616 nan 8.190 nan 0.000 0.451 186 A N 0.135 122.934 122.820 -0.035 0.000 1.877 186 A HA -0.117 4.203 4.320 0.000 0.000 0.216 186 A C 2.445 180.005 177.584 -0.039 0.000 1.186 186 A CA 2.124 54.140 52.037 -0.035 0.000 0.620 186 A CB -0.831 18.146 19.000 -0.038 0.000 0.822 186 A HN 0.569 nan 8.150 nan 0.000 0.443 187 A N -0.704 122.083 122.820 -0.054 0.000 1.902 187 A HA -0.050 4.270 4.320 0.000 0.000 0.217 187 A C 2.134 179.693 177.584 -0.042 0.000 1.181 187 A CA 1.745 53.744 52.037 -0.063 0.000 0.623 187 A CB -0.599 18.338 19.000 -0.105 0.000 0.818 187 A HN 0.590 nan 8.150 nan 0.000 0.443 188 L N -0.209 120.994 121.223 -0.033 0.000 2.046 188 L HA -0.099 4.242 4.340 0.000 0.000 0.208 188 L C 2.467 179.330 176.870 -0.012 0.000 1.077 188 L CA 2.191 57.021 54.840 -0.017 0.000 0.747 188 L CB -0.560 41.493 42.059 -0.009 0.000 0.896 188 L HN 0.476 nan 8.230 nan 0.000 0.432 189 R N -0.676 119.815 120.500 -0.014 0.000 2.117 189 R HA -0.218 4.122 4.340 0.000 0.000 0.243 189 R C 2.116 178.411 176.300 -0.009 0.000 1.143 189 R CA 1.405 57.499 56.100 -0.011 0.000 0.968 189 R CB -0.331 29.962 30.300 -0.013 0.000 0.863 189 R HN 0.508 nan 8.270 nan 0.000 0.444 190 A N 0.065 122.877 122.820 -0.013 0.000 1.933 190 A HA -0.082 4.239 4.320 0.000 0.000 0.218 190 A C 2.327 179.908 177.584 -0.005 0.000 1.175 190 A CA 1.685 53.716 52.037 -0.011 0.000 0.628 190 A CB -1.130 17.861 19.000 -0.015 0.000 0.814 190 A HN 0.577 nan 8.150 nan 0.000 0.444 191 G N -0.618 108.180 108.800 -0.004 0.000 2.422 191 G HA2 -0.046 3.914 3.960 0.000 0.000 0.218 191 G HA3 -0.046 3.914 3.960 0.000 0.000 0.218 191 G C 1.289 176.191 174.900 0.004 0.000 1.146 191 G CA 1.105 46.206 45.100 0.002 0.000 0.769 191 G HN 0.618 nan 8.290 nan 0.000 0.547 205 V N 1.658 121.574 119.914 0.003 0.000 2.392 205 V HA -0.221 3.900 4.120 0.000 0.000 0.249 205 V C 3.006 179.105 176.094 0.009 0.000 1.059 205 V CA 3.007 65.311 62.300 0.006 0.000 1.051 205 V CB -0.401 31.424 31.823 0.004 0.000 0.658 205 V HN 0.907 nan 8.190 nan 0.000 0.455 206 A N 0.076 122.900 122.820 0.007 0.000 2.172 206 A HA -0.062 4.258 4.320 0.000 0.000 0.216 206 A C 2.051 179.641 177.584 0.009 0.000 1.154 206 A CA 1.525 53.566 52.037 0.007 0.000 0.701 206 A CB -0.283 18.720 19.000 0.005 0.000 0.789 206 A HN 0.709 nan 8.150 nan 0.000 0.465 207 S N -2.013 113.693 115.700 0.010 0.000 2.754 207 S HA 0.600 5.070 4.470 0.000 0.000 0.247 207 S C -0.403 174.208 174.600 0.018 0.000 1.031 207 S CA -0.450 57.758 58.200 0.013 0.000 1.014 207 S CB -0.111 63.095 63.200 0.010 0.000 0.918 207 S HN 0.074 nan 8.310 nan 0.000 0.519 208 L N 1.528 122.764 121.223 0.021 0.000 2.388 208 L HA 0.633 4.973 4.340 0.000 0.000 0.264 208 L C -0.714 176.178 176.870 0.037 0.000 0.998 208 L CA -0.548 54.308 54.840 0.027 0.000 0.817 208 L CB 2.102 44.172 42.059 0.019 0.000 1.338 208 L HN 0.374 nan 8.230 nan 0.000 0.414 209 E N 1.850 122.080 120.200 0.050 0.000 2.216 209 E HA 0.668 5.018 4.350 0.000 0.000 0.260 209 E C -1.903 174.741 176.600 0.073 0.000 0.880 209 E CA -0.413 56.027 56.400 0.066 0.000 0.765 209 E CB 1.779 31.529 29.700 0.083 0.000 1.174 209 E HN 0.386 nan 8.360 nan 0.000 0.417 210 V N 2.356 122.308 119.914 0.063 0.000 2.789 210 V HA 0.919 5.040 4.120 0.000 0.000 0.311 210 V C -0.656 175.462 176.094 0.041 0.000 1.073 210 V CA -0.460 61.876 62.300 0.061 0.000 0.921 210 V CB 1.700 33.538 31.823 0.025 0.000 1.009 210 V HN 0.830 nan 8.190 nan 0.000 0.426 211 A N 3.067 125.922 122.820 0.058 0.000 2.608 211 A HA 0.948 5.268 4.320 0.000 0.000 0.292 211 A C -1.239 176.363 177.584 0.030 0.000 1.066 211 A CA -0.229 51.760 52.037 -0.080 0.000 0.676 211 A CB 2.049 20.902 19.000 -0.244 0.000 1.277 211 A HN 1.812 nan 8.150 nan 0.000 0.413 212 V N -1.392 118.464 119.914 -0.096 0.000 3.007 212 V HA 0.813 4.933 4.120 0.000 0.000 0.311 212 V C -0.914 175.227 176.094 0.078 0.000 1.120 212 V CA -0.901 61.448 62.300 0.081 0.000 0.980 212 V CB 1.780 33.675 31.823 0.121 0.000 1.033 212 V HN 0.864 nan 8.190 nan 0.000 0.429 213 L N 2.889 124.236 121.223 0.208 0.000 2.265 213 L HA 0.565 4.905 4.340 0.000 0.000 0.289 213 L C -0.822 176.128 176.870 0.133 0.000 1.033 213 L CA -0.095 54.880 54.840 0.224 0.000 0.814 213 L CB 1.356 43.571 42.059 0.260 0.000 1.203 213 L HN 0.865 nan 8.230 nan 0.000 0.423 214 D N 2.811 123.282 120.400 0.118 0.000 2.381 214 D HA 0.332 4.972 4.640 0.000 0.000 0.235 214 D C 0.641 176.989 176.300 0.080 0.000 1.068 214 D CA -0.394 53.659 54.000 0.088 0.000 0.832 214 D CB 2.252 43.116 40.800 0.106 0.000 1.101 214 D HN 0.539 nan 8.370 nan 0.000 0.515 215 A N 4.565 127.400 122.820 0.024 0.000 1.933 215 A HA -0.217 4.103 4.320 0.000 0.000 0.218 215 A C 1.808 179.452 177.584 0.101 0.000 1.175 215 A CA 1.116 53.170 52.037 0.029 0.000 0.628 215 A CB -0.373 18.597 19.000 -0.050 0.000 0.814 215 A HN 0.622 nan 8.150 nan 0.000 0.444 216 N N 0.134 118.897 118.700 0.105 0.000 2.166 216 N HA -0.078 4.663 4.740 0.000 0.000 0.186 216 N C 0.444 176.177 175.510 0.372 0.000 1.019 216 N CA 0.609 53.777 53.050 0.196 0.000 0.856 216 N CB -0.340 38.228 38.487 0.136 0.000 0.993 216 N HN 0.320 nan 8.380 nan 0.000 0.426 217 R N 1.453 122.093 120.500 0.232 0.000 2.570 217 R HA 0.017 4.357 4.340 0.000 0.000 0.277 217 R C -1.323 175.076 176.300 0.164 0.000 1.039 217 R CA -1.054 55.140 56.100 0.156 0.000 1.065 217 R CB -0.468 29.900 30.300 0.114 0.000 0.964 217 R HN 0.210 nan 8.270 nan 0.000 0.428 218 P HA -0.128 nan 4.420 nan 0.000 0.216 218 P C 0.859 178.130 177.300 -0.047 0.000 1.153 218 P CA 1.428 64.309 63.100 -0.366 0.000 0.848 218 P CB 0.440 31.858 31.700 -0.470 0.000 0.787 219 R N -1.232 119.265 120.500 -0.006 0.000 2.342 219 R HA 0.207 4.547 4.340 0.000 0.000 0.179 219 R C 0.688 177.024 176.300 0.059 0.000 0.989 219 R CA 0.001 56.124 56.100 0.038 0.000 1.125 219 R CB 0.678 30.976 30.300 -0.003 0.000 1.211 219 R HN -0.062 nan 8.270 nan 0.000 0.568 220 R N 0.837 121.367 120.500 0.049 0.000 2.204 220 R HA 0.322 4.662 4.340 0.000 0.000 0.341 220 R C 0.388 176.766 176.300 0.130 0.000 1.035 220 R CA 0.091 56.238 56.100 0.079 0.000 0.887 220 R CB 1.646 31.987 30.300 0.068 0.000 1.114 220 R HN 0.295 nan 8.270 nan 0.000 0.473 221 A N 4.466 127.380 122.820 0.157 0.000 1.933 221 A HA -0.136 4.184 4.320 0.000 0.000 0.218 221 A C 0.669 178.379 177.584 0.209 0.000 1.175 221 A CA 0.609 52.748 52.037 0.170 0.000 0.628 221 A CB -0.196 18.900 19.000 0.159 0.000 0.814 221 A HN 0.659 nan 8.150 nan 0.000 0.444 222 F N 1.125 121.143 119.950 0.113 0.000 2.578 222 F HA 0.348 4.875 4.527 0.000 0.000 0.376 222 F C 0.557 176.422 175.800 0.107 0.000 1.085 222 F CA 0.508 58.586 58.000 0.129 0.000 1.260 222 F CB 0.382 39.449 39.000 0.113 0.000 1.095 222 F HN 0.161 nan 8.300 nan 0.000 0.573 223 R N 5.377 125.575 120.500 -0.504 0.000 2.535 223 R HA 0.321 4.661 4.340 0.000 0.000 0.274 223 R C -1.198 174.837 176.300 -0.441 0.000 1.090 223 R CA -1.009 54.917 56.100 -0.291 0.000 0.930 223 R CB 1.792 32.039 30.300 -0.088 0.000 1.223 223 R HN 0.608 nan 8.270 nan 0.000 0.441 224 R N 2.535 122.904 120.500 -0.218 0.000 2.308 224 R HA 0.390 4.731 4.340 0.000 0.000 0.305 224 R C -0.173 176.098 176.300 -0.049 0.000 1.053 224 R CA -0.334 55.697 56.100 -0.115 0.000 0.957 224 R CB 0.905 31.230 30.300 0.042 0.000 1.022 224 R HN 0.454 nan 8.270 nan 0.000 0.461 225 I N 2.420 122.966 120.570 -0.039 0.000 2.306 225 I HA 0.146 4.317 4.170 0.000 0.000 0.288 225 I C 0.481 176.598 176.117 0.001 0.000 1.036 225 I CA -0.132 61.157 61.300 -0.018 0.000 1.221 225 I CB 1.526 39.510 38.000 -0.026 0.000 1.385 225 I HN 0.516 nan 8.210 nan 0.000 0.472 226 T N 3.495 118.055 114.554 0.009 0.000 2.930 226 T HA 0.680 5.030 4.350 0.000 0.000 0.290 226 T C 0.880 175.587 174.700 0.013 0.000 1.052 226 T CA 0.440 62.550 62.100 0.016 0.000 1.017 226 T CB 1.628 70.512 68.868 0.027 0.000 1.137 226 T HN 0.889 nan 8.240 nan 0.000 0.511 227 G N 2.702 111.511 108.800 0.013 0.000 2.699 227 G HA2 -0.368 3.592 3.960 0.000 0.000 0.347 227 G HA3 -0.368 3.592 3.960 0.000 0.000 0.347 227 G C 1.418 176.322 174.900 0.006 0.000 1.225 227 G CA 1.399 46.505 45.100 0.010 0.000 0.973 227 G HN 1.296 nan 8.290 nan 0.000 0.551 228 S N 0.885 116.589 115.700 0.006 0.000 2.368 228 S HA 0.060 4.530 4.470 0.000 0.000 0.225 228 S C 2.791 177.392 174.600 0.002 0.000 1.030 228 S CA 2.421 60.623 58.200 0.004 0.000 0.999 228 S CB -0.696 62.507 63.200 0.005 0.000 0.844 228 S HN 1.561 nan 8.310 nan 0.000 0.459 229 A N 1.552 124.373 122.820 0.002 0.000 1.902 229 A HA -0.022 4.298 4.320 0.000 0.000 0.217 229 A C 2.134 179.715 177.584 -0.006 0.000 1.181 229 A CA 1.313 53.349 52.037 -0.001 0.000 0.623 229 A CB -0.707 18.293 19.000 0.001 0.000 0.818 229 A HN 0.392 nan 8.150 nan 0.000 0.443 230 L N -0.554 120.666 121.223 -0.005 0.000 2.046 230 L HA -0.162 4.178 4.340 0.000 0.000 0.208 230 L C 2.463 179.327 176.870 -0.010 0.000 1.077 230 L CA 2.616 57.451 54.840 -0.008 0.000 0.747 230 L CB -0.736 41.322 42.059 -0.002 0.000 0.896 230 L HN 0.490 nan 8.230 nan 0.000 0.432 231 Q N -0.531 119.266 119.800 -0.005 0.000 2.079 231 Q HA -0.093 4.247 4.340 0.000 0.000 0.200 231 Q C 2.164 178.159 176.000 -0.009 0.000 0.974 231 Q CA 1.936 57.736 55.803 -0.006 0.000 0.840 231 Q CB -0.368 28.368 28.738 -0.003 0.000 0.898 231 Q HN 0.575 nan 8.270 nan 0.000 0.430 232 A N 0.069 122.884 122.820 -0.008 0.000 1.902 232 A HA -0.131 4.189 4.320 0.000 0.000 0.217 232 A C 2.070 179.646 177.584 -0.014 0.000 1.181 232 A CA 1.380 53.412 52.037 -0.009 0.000 0.623 232 A CB -0.762 18.234 19.000 -0.006 0.000 0.818 232 A HN 0.451 nan 8.150 nan 0.000 0.443 233 L N -0.682 120.530 121.223 -0.018 0.000 2.083 233 L HA -0.177 4.163 4.340 0.000 0.000 0.209 233 L C 2.525 179.378 176.870 -0.029 0.000 1.083 233 L CA 0.970 55.794 54.840 -0.027 0.000 0.752 233 L CB -0.574 41.463 42.059 -0.036 0.000 0.899 233 L HN 0.371 nan 8.230 nan 0.000 0.433 234 L N -0.865 120.343 121.223 -0.024 0.000 2.046 234 L HA -0.117 4.224 4.340 0.000 0.000 0.208 234 L C 1.171 178.028 176.870 -0.021 0.000 1.077 234 L CA 0.619 55.445 54.840 -0.024 0.000 0.747 234 L CB -0.398 41.650 42.059 -0.018 0.000 0.896 234 L HN 0.030 nan 8.230 nan 0.000 0.432 235 V N 0.000 119.904 119.914 -0.017 0.000 2.409 235 V HA 0.000 4.120 4.120 0.000 0.000 0.244 235 V CA 0.000 62.291 62.300 -0.015 0.000 1.235 235 V CB 0.000 31.816 31.823 -0.011 0.000 1.184 235 V HN 0.000 nan 8.190 nan 0.000 0.556