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 1fbh_1_A DATA FIRST_RESID 7 DATA SEQUENCE DTNIVTLTRF VMEQGRKARG TGEMTQLLNS LCTAVKAIST AVRKAGIAHX DATA SEQUENCE XXXXXXXXXX XDQVKKLDVL SNDLVINVLK SSFATCVLVT EEDKNAIIVE DATA SEQUENCE PEKRGKYVVC FDPLDGSSNI DCLVSIGTIF GIYRKNSTDE PSEKDALQPG DATA SEQUENCE RNLVAAGYAL YGSATMLVLA MVNGVNCFML DPAIGEFILV DRNVKIKKKG DATA SEQUENCE SIYSINEGYA KEFDPAITEY IQRKKFPPDN SAPYGARYVG SMVADVHRTL DATA SEQUENCE VYGGIFMYPA NKKSPKGKLR LLYECNPMAY VMEKAGGLAT TGKEAVLDIV DATA SEQUENCE PTDIHQRAPI ILGSPEDVTE LLEIYQKHA 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.308 176.300 0.013 0.000 2.045 7 D CA 0.000 54.007 54.000 0.011 0.000 0.868 7 D CB 0.000 40.808 40.800 0.013 0.000 0.688 8 T N 1.925 116.487 114.554 0.015 0.000 2.866 8 T HA -0.029 nan 4.350 nan 0.000 0.250 8 T C -0.256 174.456 174.700 0.021 0.000 1.033 8 T CA 0.697 62.807 62.100 0.016 0.000 1.145 8 T CB 0.250 69.126 68.868 0.014 0.000 0.866 8 T HN -0.054 8.194 8.240 0.014 0.000 0.434 9 N N 2.037 120.751 118.700 0.025 0.000 2.546 9 N HA 0.116 nan 4.740 nan 0.000 0.238 9 N C -1.459 174.075 175.510 0.040 0.000 0.984 9 N CA -0.402 52.668 53.050 0.032 0.000 0.935 9 N CB 0.648 39.154 38.487 0.032 0.000 1.122 9 N HN 0.018 8.411 8.380 0.022 0.000 0.510 10 I N 0.357 120.955 120.570 0.046 0.000 2.359 10 I HA 0.174 nan 4.170 nan 0.000 0.294 10 I C -0.552 175.616 176.117 0.085 0.000 0.987 10 I CA -0.778 60.557 61.300 0.058 0.000 1.225 10 I CB 1.317 39.347 38.000 0.050 0.000 1.366 10 I HN -0.272 7.965 8.210 0.044 0.000 0.466 11 V N 7.525 127.505 119.914 0.110 0.000 2.353 11 V HA 0.145 nan 4.120 nan 0.000 0.264 11 V C -0.044 176.185 176.094 0.225 0.000 1.049 11 V CA -0.506 61.895 62.300 0.168 0.000 0.896 11 V CB -1.011 30.925 31.823 0.188 0.000 1.025 11 V HN 0.519 8.766 8.190 0.094 0.000 0.475 12 T N 4.374 119.048 114.554 0.200 0.000 2.847 12 T HA 0.533 nan 4.350 nan 0.000 0.279 12 T C 0.524 175.331 174.700 0.178 0.000 0.984 12 T CA -1.188 61.029 62.100 0.195 0.000 0.988 12 T CB 2.120 71.056 68.868 0.114 0.000 1.040 12 T HN -0.245 8.091 8.240 0.159 0.000 0.528 13 L N 0.748 121.936 121.223 -0.060 0.000 2.083 13 L HA -0.306 nan 4.340 nan 0.000 0.209 13 L C 1.164 177.951 176.870 -0.139 0.000 1.083 13 L CA 4.046 58.585 54.840 -0.503 0.000 0.752 13 L CB -0.112 41.498 42.059 -0.749 0.000 0.899 13 L HN 0.315 8.565 8.230 0.033 0.000 0.433 14 T N 0.308 114.833 114.554 -0.050 0.000 2.674 14 T HA -0.434 nan 4.350 nan 0.000 0.265 14 T C 2.094 176.811 174.700 0.029 0.000 1.039 14 T CA 4.671 66.763 62.100 -0.015 0.000 1.150 14 T CB -0.909 67.958 68.868 -0.001 0.000 0.864 14 T HN -0.117 8.102 8.240 -0.036 0.000 0.427 15 R N 1.888 122.431 120.500 0.072 0.000 2.083 15 R HA -0.368 nan 4.340 nan 0.000 0.237 15 R C 1.616 177.974 176.300 0.096 0.000 1.137 15 R CA 3.382 59.531 56.100 0.082 0.000 0.951 15 R CB -0.123 30.242 30.300 0.108 0.000 0.851 15 R HN -0.599 7.720 8.270 0.081 0.000 0.434 16 F N -0.267 119.721 119.950 0.063 0.000 2.069 16 F HA -0.403 nan 4.527 nan 0.000 0.298 16 F C 1.804 177.635 175.800 0.051 0.000 1.113 16 F CA 3.968 62.029 58.000 0.101 0.000 1.214 16 F CB 0.073 39.220 39.000 0.244 0.000 0.978 16 F HN -0.291 8.212 8.300 0.339 0.000 0.474 17 V N -0.660 119.252 119.914 -0.002 0.000 2.490 17 V HA -0.535 nan 4.120 nan 0.000 0.250 17 V C 1.837 177.865 176.094 -0.111 0.000 1.061 17 V CA 4.456 66.705 62.300 -0.084 0.000 1.064 17 V CB -0.837 30.983 31.823 -0.005 0.000 0.670 17 V HN 0.076 8.364 8.190 0.164 0.000 0.461 18 M N 0.393 119.950 119.600 -0.070 0.000 2.099 18 M HA -0.499 nan 4.480 nan 0.000 0.262 18 M C 1.597 177.851 176.300 -0.077 0.000 1.067 18 M CA 4.446 59.715 55.300 -0.052 0.000 1.124 18 M CB 0.010 32.596 32.600 -0.023 0.000 1.353 18 M HN 0.165 8.415 8.290 -0.040 0.016 0.410 19 E N -1.352 118.784 120.200 -0.105 0.000 2.077 19 E HA -0.464 nan 4.350 nan 0.000 0.193 19 E C 2.655 179.165 176.600 -0.151 0.000 0.989 19 E CA 3.063 59.396 56.400 -0.112 0.000 0.800 19 E CB -0.327 29.306 29.700 -0.111 0.000 0.746 19 E HN -0.109 8.191 8.360 -0.100 0.000 0.452 20 Q N -1.267 118.380 119.800 -0.255 0.000 2.050 20 Q HA -0.208 nan 4.340 nan 0.000 0.202 20 Q C 3.228 179.161 176.000 -0.112 0.000 0.980 20 Q CA 2.504 58.170 55.803 -0.228 0.000 0.840 20 Q CB -0.419 28.104 28.738 -0.358 0.000 0.898 20 Q HN -0.238 7.826 8.270 -0.343 0.000 0.424 21 G N -0.918 107.829 108.800 -0.089 0.000 2.432 21 G HA2 -0.330 nan 3.960 nan 0.000 0.219 21 G HA3 -0.330 nan 3.960 nan 0.000 0.219 21 G C 0.986 175.874 174.900 -0.022 0.000 1.135 21 G CA 1.520 46.600 45.100 -0.034 0.000 0.767 21 G HN 0.109 8.330 8.290 -0.115 0.000 0.550 22 R N 0.428 120.908 120.500 -0.033 0.000 2.096 22 R HA -0.330 nan 4.340 nan 0.000 0.235 22 R C 2.809 179.099 176.300 -0.017 0.000 1.127 22 R CA 3.178 59.265 56.100 -0.021 0.000 0.968 22 R CB -0.161 30.124 30.300 -0.025 0.000 0.861 22 R HN -0.018 8.115 8.270 -0.051 0.106 0.440 23 K N -1.328 119.057 120.400 -0.025 0.000 2.283 23 K HA -0.204 nan 4.320 nan 0.000 0.202 23 K C 1.593 178.191 176.600 -0.004 0.000 1.048 23 K CA 2.393 58.670 56.287 -0.017 0.000 0.948 23 K CB -0.248 32.237 32.500 -0.025 0.000 0.742 23 K HN -0.390 7.714 8.250 -0.041 0.122 0.458 24 A N -2.771 120.050 122.820 0.000 0.000 2.218 24 A HA 0.044 nan 4.320 nan 0.000 0.209 24 A C -0.132 177.460 177.584 0.014 0.000 1.168 24 A CA -0.385 51.660 52.037 0.014 0.000 0.804 24 A CB -0.110 18.907 19.000 0.027 0.000 0.834 24 A HN -0.718 7.289 8.150 -0.006 0.140 0.482 25 R N -1.959 118.545 120.500 0.008 0.000 3.264 25 R HA -0.328 nan 4.340 nan 0.000 0.251 25 R C -0.024 176.282 176.300 0.011 0.000 0.971 25 R CA 0.180 56.284 56.100 0.007 0.000 0.658 25 R CB -2.515 27.788 30.300 0.006 0.000 1.095 25 R HN -0.265 7.824 8.270 0.003 0.183 0.443 26 G N -1.828 106.982 108.800 0.016 0.000 2.630 26 G HA2 0.092 nan 3.960 nan 0.000 0.223 26 G HA3 0.092 nan 3.960 nan 0.000 0.223 26 G C -0.269 174.642 174.900 0.017 0.000 1.434 26 G CA 0.029 45.143 45.100 0.023 0.000 1.057 26 G HN -0.475 7.823 8.290 0.014 0.000 0.570 27 T N -4.519 110.051 114.554 0.025 0.000 2.971 27 T HA 0.189 nan 4.350 nan 0.000 0.252 27 T C 1.343 176.061 174.700 0.031 0.000 1.022 27 T CA 0.065 62.176 62.100 0.018 0.000 0.980 27 T CB 0.154 69.026 68.868 0.007 0.000 1.044 27 T HN 0.366 8.631 8.240 0.040 0.000 0.501 28 G N 1.995 110.823 108.800 0.048 0.000 2.213 28 G HA2 -0.299 nan 3.960 nan 0.000 0.226 28 G HA3 -0.299 nan 3.960 nan 0.000 0.226 28 G C 0.826 175.773 174.900 0.078 0.000 0.992 28 G CA 0.022 45.151 45.100 0.048 0.000 0.632 28 G HN -0.232 8.092 8.290 0.056 0.000 0.511 29 E N 1.526 121.798 120.200 0.119 0.000 2.058 29 E HA -0.438 nan 4.350 nan 0.000 0.194 29 E C 1.065 177.795 176.600 0.217 0.000 0.997 29 E CA 2.700 59.209 56.400 0.182 0.000 0.801 29 E CB -0.098 29.725 29.700 0.205 0.000 0.746 29 E HN -0.453 7.896 8.360 0.103 0.072 0.450 30 M N -1.314 118.428 119.600 0.237 0.000 2.159 30 M HA -0.271 nan 4.480 nan 0.000 0.263 30 M C 1.371 177.653 176.300 -0.030 0.000 1.063 30 M CA 3.644 58.949 55.300 0.009 0.000 1.110 30 M CB -0.754 31.820 32.600 -0.043 0.000 1.374 30 M HN 0.191 8.655 8.290 0.291 0.000 0.411 31 T N 1.323 115.879 114.554 0.002 0.000 2.821 31 T HA -0.339 nan 4.350 nan 0.000 0.267 31 T C 2.497 177.182 174.700 -0.024 0.000 1.046 31 T CA 4.476 66.563 62.100 -0.022 0.000 1.139 31 T CB -0.959 67.905 68.868 -0.008 0.000 0.871 31 T HN -0.069 8.190 8.240 0.032 0.000 0.454 32 Q N 1.870 121.677 119.800 0.011 0.000 2.096 32 Q HA -0.351 nan 4.340 nan 0.000 0.204 32 Q C 2.179 178.160 176.000 -0.031 0.000 0.982 32 Q CA 3.461 59.273 55.803 0.014 0.000 0.850 32 Q CB -0.331 28.448 28.738 0.069 0.000 0.901 32 Q HN -0.167 8.048 8.270 0.039 0.078 0.422 33 L N 0.094 121.294 121.223 -0.038 0.000 2.005 33 L HA -0.317 nan 4.340 nan 0.000 0.207 33 L C 1.691 178.455 176.870 -0.176 0.000 1.072 33 L CA 3.309 58.090 54.840 -0.099 0.000 0.744 33 L CB 0.088 42.087 42.059 -0.100 0.000 0.895 33 L HN 0.229 8.369 8.230 -0.002 0.090 0.433 34 L N -2.805 118.306 121.223 -0.187 0.000 2.291 34 L HA -0.451 nan 4.340 nan 0.000 0.214 34 L C 2.130 178.869 176.870 -0.219 0.000 1.120 34 L CA 2.938 57.628 54.840 -0.251 0.000 0.799 34 L CB -0.631 41.296 42.059 -0.218 0.000 0.925 34 L HN 0.082 8.222 8.230 -0.150 0.000 0.446 35 N N -0.018 118.595 118.700 -0.144 0.000 2.084 35 N HA -0.339 nan 4.740 nan 0.000 0.190 35 N C 2.189 177.633 175.510 -0.110 0.000 1.030 35 N CA 3.855 56.842 53.050 -0.106 0.000 0.849 35 N CB 0.062 38.513 38.487 -0.060 0.000 1.012 35 N HN 0.001 8.296 8.380 -0.118 0.015 0.423 36 S N 1.324 116.950 115.700 -0.124 0.000 2.356 36 S HA -0.366 nan 4.470 nan 0.000 0.223 36 S C 1.928 176.424 174.600 -0.173 0.000 1.032 36 S CA 3.340 61.460 58.200 -0.133 0.000 1.005 36 S CB 0.122 63.234 63.200 -0.146 0.000 0.867 36 S HN -0.365 7.876 8.310 -0.116 0.000 0.449 37 L N 1.679 122.755 121.223 -0.244 0.000 2.012 37 L HA -0.322 nan 4.340 nan 0.000 0.210 37 L C 1.354 178.074 176.870 -0.250 0.000 1.073 37 L CA 3.322 57.969 54.840 -0.321 0.000 0.748 37 L CB -0.238 41.522 42.059 -0.497 0.000 0.891 37 L HN -0.181 7.898 8.230 -0.250 0.000 0.431 38 C N -1.937 117.226 119.300 -0.228 0.000 2.401 38 C HA -0.494 nan 4.460 nan 0.000 0.276 38 C C 2.005 177.015 174.990 0.034 0.000 1.233 38 C CA 4.675 63.624 59.018 -0.114 0.000 1.753 38 C CB -2.222 25.470 27.740 -0.081 0.000 2.029 38 C HN 0.154 8.230 8.230 -0.257 0.000 0.478 39 T N 0.679 115.222 114.554 -0.017 0.000 2.759 39 T HA -0.325 nan 4.350 nan 0.000 0.269 39 T C 1.507 176.195 174.700 -0.020 0.000 1.042 39 T CA 5.253 67.348 62.100 -0.008 0.000 1.140 39 T CB -0.517 68.329 68.868 -0.037 0.000 0.864 39 T HN -0.282 7.846 8.240 -0.058 0.077 0.455 40 A N 0.994 123.779 122.820 -0.059 0.000 1.897 40 A HA -0.105 nan 4.320 nan 0.000 0.215 40 A C 1.683 179.259 177.584 -0.012 0.000 1.181 40 A CA 3.110 55.109 52.037 -0.063 0.000 0.620 40 A CB -0.789 18.140 19.000 -0.119 0.000 0.821 40 A HN -0.377 7.603 8.150 -0.094 0.114 0.443 41 V N -0.152 119.782 119.914 0.033 0.000 2.287 41 V HA -0.569 nan 4.120 nan 0.000 0.248 41 V C 2.164 178.372 176.094 0.191 0.000 1.053 41 V CA 4.907 67.311 62.300 0.174 0.000 1.027 41 V CB -1.048 30.878 31.823 0.171 0.000 0.646 41 V HN 0.236 8.413 8.190 -0.021 0.000 0.447 42 K N -1.331 119.174 120.400 0.175 0.000 2.063 42 K HA -0.411 nan 4.320 nan 0.000 0.208 42 K C 2.006 178.606 176.600 -0.001 0.000 1.048 42 K CA 3.774 60.115 56.287 0.089 0.000 0.928 42 K CB -0.320 32.217 32.500 0.061 0.000 0.713 42 K HN 0.262 8.623 8.250 0.185 0.000 0.442 43 A N -0.612 122.196 122.820 -0.019 0.000 1.930 43 A HA -0.188 nan 4.320 nan 0.000 0.217 43 A C 2.323 179.844 177.584 -0.105 0.000 1.175 43 A CA 2.977 54.981 52.037 -0.055 0.000 0.627 43 A CB -0.787 18.184 19.000 -0.048 0.000 0.815 43 A HN -0.449 7.700 8.150 -0.002 0.000 0.443 44 I N -2.084 118.397 120.570 -0.149 0.000 2.315 44 I HA -0.562 nan 4.170 nan 0.000 0.248 44 I C 1.757 177.599 176.117 -0.458 0.000 1.117 44 I CA 3.925 65.051 61.300 -0.289 0.000 1.404 44 I CB -0.454 37.344 38.000 -0.337 0.000 1.071 44 I HN 0.266 8.418 8.210 -0.096 0.000 0.419 45 S N -0.027 115.424 115.700 -0.416 0.000 2.351 45 S HA -0.366 nan 4.470 nan 0.000 0.220 45 S C 2.030 176.533 174.600 -0.161 0.000 1.035 45 S CA 4.253 62.276 58.200 -0.294 0.000 1.031 45 S CB -0.262 62.936 63.200 -0.005 0.000 0.928 45 S HN 0.116 8.267 8.310 -0.253 0.007 0.433 46 T N 3.819 118.309 114.554 -0.106 0.000 2.737 46 T HA -0.384 nan 4.350 nan 0.000 0.269 46 T C 1.782 176.431 174.700 -0.084 0.000 1.040 46 T CA 4.519 66.574 62.100 -0.076 0.000 1.142 46 T CB -0.634 68.198 68.868 -0.059 0.000 0.861 46 T HN -0.314 7.872 8.240 -0.089 0.000 0.456 47 A N 0.549 123.302 122.820 -0.112 0.000 1.898 47 A HA -0.157 nan 4.320 nan 0.000 0.216 47 A C 2.443 179.973 177.584 -0.091 0.000 1.181 47 A CA 2.966 54.947 52.037 -0.094 0.000 0.620 47 A CB -0.742 18.197 19.000 -0.102 0.000 0.819 47 A HN -0.229 7.736 8.150 -0.139 0.103 0.442 48 V N -0.485 119.351 119.914 -0.131 0.000 2.548 48 V HA -0.299 nan 4.120 nan 0.000 0.249 48 V C 2.718 178.784 176.094 -0.046 0.000 1.055 48 V CA 3.436 65.682 62.300 -0.089 0.000 1.065 48 V CB -0.990 30.759 31.823 -0.123 0.000 0.681 48 V HN 0.102 8.172 8.190 -0.199 0.000 0.462 49 R N 1.309 121.780 120.500 -0.048 0.000 2.193 49 R HA -0.166 nan 4.340 nan 0.000 0.229 49 R C 0.623 176.910 176.300 -0.021 0.000 1.110 49 R CA 2.079 58.164 56.100 -0.024 0.000 0.988 49 R CB -0.031 30.254 30.300 -0.025 0.000 0.871 49 R HN 0.273 8.498 8.270 -0.074 0.000 0.458 50 K N -5.110 115.273 120.400 -0.028 0.000 2.536 50 K HA 0.176 nan 4.320 nan 0.000 0.203 50 K C -0.962 175.626 176.600 -0.021 0.000 1.063 50 K CA -1.236 55.038 56.287 -0.022 0.000 1.063 50 K CB 0.541 33.027 32.500 -0.024 0.000 0.843 50 K HN -0.643 7.447 8.250 -0.039 0.136 0.521 51 A N 0.898 123.705 122.820 -0.023 0.000 2.545 51 A HA -0.004 nan 4.320 nan 0.000 0.297 51 A C -0.065 177.513 177.584 -0.009 0.000 1.340 51 A CA 1.036 53.062 52.037 -0.018 0.000 1.016 51 A CB -1.910 17.079 19.000 -0.020 0.000 1.122 51 A HN -0.240 7.709 8.150 -0.025 0.186 0.537 52 G N 3.564 112.358 108.800 -0.009 0.000 3.302 52 G HA2 -0.197 nan 3.960 nan 0.000 0.216 52 G HA3 -0.197 nan 3.960 nan 0.000 0.216 52 G C -0.444 174.453 174.900 -0.005 0.000 1.008 52 G CA 0.195 45.292 45.100 -0.005 0.000 0.852 52 G HN -0.053 8.230 8.290 -0.011 0.000 0.485 53 I N 3.741 124.306 120.570 -0.008 0.000 2.260 53 I HA -0.160 nan 4.170 nan 0.000 0.297 53 I C -0.935 175.177 176.117 -0.008 0.000 1.143 53 I CA 1.121 62.416 61.300 -0.008 0.000 1.271 53 I CB -1.760 36.234 38.000 -0.009 0.000 1.461 53 I HN -0.090 8.113 8.210 -0.010 0.000 0.530 54 A N 4.979 127.796 122.820 -0.006 0.000 2.018 54 A HA 0.052 nan 4.320 nan 0.000 0.165 54 A C -0.057 177.525 177.584 -0.004 0.000 1.969 54 A CA 0.478 52.511 52.037 -0.006 0.000 1.528 54 A CB 0.619 19.616 19.000 -0.006 0.000 1.630 54 A HN 0.660 8.788 8.150 -0.005 0.019 0.325 69 Q N -2.978 116.825 119.800 0.004 0.000 2.403 69 Q HA 0.022 nan 4.340 nan 0.000 0.203 69 Q C -0.109 175.896 176.000 0.008 0.000 0.932 69 Q CA 0.883 56.688 55.803 0.003 0.000 0.945 69 Q CB 0.248 28.986 28.738 0.002 0.000 1.045 69 Q HN 0.317 8.591 8.270 0.005 0.000 0.511 70 V N -0.171 119.749 119.914 0.011 0.000 2.523 70 V HA 0.013 nan 4.120 nan 0.000 0.226 70 V C -0.210 175.892 176.094 0.012 0.000 1.107 70 V CA 2.158 64.468 62.300 0.016 0.000 1.121 70 V CB 0.756 32.590 31.823 0.019 0.000 0.753 70 V HN -0.525 7.829 8.190 0.011 -0.158 0.497 71 K N -0.017 120.389 120.400 0.010 0.000 2.315 71 K HA -0.084 nan 4.320 nan 0.000 0.291 71 K C -0.877 175.726 176.600 0.004 0.000 1.074 71 K CA 1.229 57.520 56.287 0.007 0.000 0.936 71 K CB -0.989 31.514 32.500 0.005 0.000 1.049 71 K HN -0.318 8.167 8.250 0.011 -0.229 0.471 72 K N 3.227 123.629 120.400 0.003 0.000 2.179 72 K HA -0.223 nan 4.320 nan 0.000 0.220 72 K C -0.405 176.194 176.600 -0.000 0.000 2.434 72 K CA 1.444 57.731 56.287 0.000 0.000 1.317 72 K CB -0.195 32.304 32.500 -0.002 0.000 2.670 72 K HN 0.195 8.633 8.250 0.005 -0.185 0.316 73 L N 1.002 122.225 121.223 -0.001 0.000 2.083 73 L HA -0.261 nan 4.340 nan 0.000 0.209 73 L C 0.874 177.746 176.870 0.004 0.000 1.083 73 L CA 3.065 57.901 54.840 -0.005 0.000 0.752 73 L CB -0.387 41.667 42.059 -0.008 0.000 0.899 73 L HN 0.001 8.232 8.230 0.000 0.000 0.433 74 D N -1.311 119.097 120.400 0.014 0.000 2.219 74 D HA -0.265 nan 4.640 nan 0.000 0.205 74 D C 2.440 178.754 176.300 0.024 0.000 0.970 74 D CA 2.935 56.950 54.000 0.025 0.000 0.851 74 D CB -1.256 39.559 40.800 0.026 0.000 0.943 74 D HN -0.122 8.255 8.370 0.013 0.000 0.488 75 V N 1.354 121.277 119.914 0.014 0.000 2.270 75 V HA -0.294 nan 4.120 nan 0.000 0.245 75 V C 1.976 178.079 176.094 0.015 0.000 1.043 75 V CA 3.866 66.174 62.300 0.013 0.000 1.014 75 V CB -0.497 31.329 31.823 0.006 0.000 0.645 75 V HN -0.862 7.207 8.190 0.009 0.127 0.447 76 L N -1.452 119.774 121.223 0.005 0.000 2.046 76 L HA -0.384 nan 4.340 nan 0.000 0.208 76 L C 2.390 179.260 176.870 -0.000 0.000 1.077 76 L CA 3.397 58.236 54.840 -0.002 0.000 0.747 76 L CB -1.787 40.265 42.059 -0.013 0.000 0.896 76 L HN 0.228 8.459 8.230 0.002 0.000 0.432 77 S N -0.398 115.306 115.700 0.006 0.000 2.370 77 S HA -0.418 nan 4.470 nan 0.000 0.226 77 S C 2.427 177.057 174.600 0.050 0.000 1.033 77 S CA 4.223 62.433 58.200 0.017 0.000 1.011 77 S CB -0.677 62.543 63.200 0.035 0.000 0.852 77 S HN 0.218 8.531 8.310 0.005 0.000 0.457 78 N N 1.361 120.109 118.700 0.080 0.000 2.106 78 N HA -0.236 nan 4.740 nan 0.000 0.188 78 N C 1.821 177.390 175.510 0.099 0.000 1.029 78 N CA 3.047 56.184 53.050 0.144 0.000 0.848 78 N CB 0.003 38.555 38.487 0.108 0.000 1.007 78 N HN -0.277 8.063 8.380 0.061 0.076 0.423 79 D N 0.397 120.825 120.400 0.045 0.000 2.117 79 D HA -0.286 nan 4.640 nan 0.000 0.197 79 D C 2.411 178.705 176.300 -0.010 0.000 0.987 79 D CA 3.372 57.384 54.000 0.020 0.000 0.829 79 D CB -0.309 40.495 40.800 0.007 0.000 0.961 79 D HN 0.062 8.454 8.370 0.036 0.000 0.460 80 L N 0.125 121.334 121.223 -0.023 0.000 2.017 80 L HA -0.261 nan 4.340 nan 0.000 0.208 80 L C 1.780 178.590 176.870 -0.099 0.000 1.073 80 L CA 3.288 58.096 54.840 -0.054 0.000 0.745 80 L CB -0.220 41.808 42.059 -0.051 0.000 0.894 80 L HN 0.084 8.308 8.230 -0.011 0.000 0.432 81 V N -0.142 119.692 119.914 -0.132 0.000 2.358 81 V HA -0.493 nan 4.120 nan 0.000 0.246 81 V C 2.128 178.045 176.094 -0.295 0.000 1.047 81 V CA 4.807 66.932 62.300 -0.292 0.000 1.035 81 V CB -0.769 30.753 31.823 -0.503 0.000 0.658 81 V HN -0.455 7.687 8.190 -0.079 0.000 0.452 82 I N -0.602 119.881 120.570 -0.146 0.000 2.226 82 I HA -0.671 nan 4.170 nan 0.000 0.245 82 I C 1.641 177.707 176.117 -0.086 0.000 1.100 82 I CA 4.730 65.992 61.300 -0.063 0.000 1.374 82 I CB -0.451 37.586 38.000 0.061 0.000 1.057 82 I HN -0.221 7.953 8.210 -0.061 0.000 0.413 83 N N 0.175 118.827 118.700 -0.081 0.000 2.084 83 N HA -0.308 nan 4.740 nan 0.000 0.190 83 N C 2.213 177.650 175.510 -0.120 0.000 1.030 83 N CA 4.283 57.281 53.050 -0.086 0.000 0.849 83 N CB 0.023 38.469 38.487 -0.068 0.000 1.012 83 N HN -0.232 8.108 8.380 -0.066 0.000 0.423 84 V N -2.397 117.434 119.914 -0.138 0.000 2.427 84 V HA -0.252 nan 4.120 nan 0.000 0.248 84 V C 1.401 177.388 176.094 -0.179 0.000 1.051 84 V CA 3.478 65.686 62.300 -0.153 0.000 1.048 84 V CB -0.928 30.801 31.823 -0.157 0.000 0.666 84 V HN 0.028 8.136 8.190 -0.138 0.000 0.456 85 L N -0.908 120.198 121.223 -0.195 0.000 2.072 85 L HA -0.359 nan 4.340 nan 0.000 0.205 85 L C 2.792 179.568 176.870 -0.158 0.000 1.079 85 L CA 2.934 57.667 54.840 -0.180 0.000 0.752 85 L CB -0.684 41.259 42.059 -0.193 0.000 0.906 85 L HN -0.067 8.039 8.230 -0.208 0.000 0.436 86 K N 0.082 120.392 120.400 -0.150 0.000 2.097 86 K HA -0.331 nan 4.320 nan 0.000 0.206 86 K C 2.678 179.088 176.600 -0.317 0.000 1.049 86 K CA 3.506 59.692 56.287 -0.167 0.000 0.933 86 K CB -0.146 32.282 32.500 -0.119 0.000 0.717 86 K HN 0.219 8.389 8.250 -0.133 0.000 0.442 87 S N -1.086 114.414 115.700 -0.333 0.000 2.603 87 S HA -0.038 nan 4.470 nan 0.000 0.220 87 S C 0.398 174.630 174.600 -0.612 0.000 0.967 87 S CA 2.154 60.045 58.200 -0.515 0.000 0.920 87 S CB -0.380 62.651 63.200 -0.282 0.000 0.773 87 S HN -0.431 7.736 8.310 -0.239 0.000 0.529 88 S N 0.462 115.927 115.700 -0.391 0.000 2.527 88 S HA -0.086 nan 4.470 nan 0.000 0.222 88 S C 0.007 174.565 174.600 -0.070 0.000 0.985 88 S CA 0.728 58.813 58.200 -0.192 0.000 0.921 88 S CB 0.554 63.694 63.200 -0.100 0.000 0.772 88 S HN -0.534 7.412 8.310 -0.314 0.176 0.529 89 F N -2.743 117.209 119.950 0.003 0.000 3.093 89 F HA -0.386 nan 4.527 nan 0.000 0.287 89 F C -1.172 174.641 175.800 0.023 0.000 0.882 89 F CA 0.368 58.373 58.000 0.008 0.000 1.063 89 F CB -2.689 36.313 39.000 0.002 0.000 1.097 89 F HN -0.571 7.329 8.300 -0.586 0.049 0.604 90 A N -5.047 117.840 122.820 0.112 0.000 2.551 90 A HA 0.290 nan 4.320 nan 0.000 0.252 90 A C -1.572 176.113 177.584 0.168 0.000 1.199 90 A CA -0.098 52.034 52.037 0.157 0.000 0.972 90 A CB 2.479 21.592 19.000 0.188 0.000 1.153 90 A HN -0.604 7.523 8.150 0.021 0.035 0.559 91 T N -5.555 109.059 114.554 0.099 0.000 2.930 91 T HA 0.720 nan 4.350 nan 0.000 0.290 91 T C -0.240 174.504 174.700 0.073 0.000 1.052 91 T CA -2.058 60.106 62.100 0.106 0.000 1.017 91 T CB 2.995 71.905 68.868 0.070 0.000 1.137 91 T HN -0.455 7.823 8.240 0.063 0.000 0.511 92 C N -2.673 116.675 119.300 0.079 0.000 3.913 92 C HA 0.555 nan 4.460 nan 0.000 0.535 92 C C -1.000 174.028 174.990 0.064 0.000 1.470 92 C CA 0.017 59.070 59.018 0.058 0.000 2.358 92 C CB 1.822 29.588 27.740 0.044 0.000 3.527 92 C HN 0.458 8.751 8.230 0.104 0.000 0.611 93 V N 1.392 121.357 119.914 0.086 0.000 2.656 93 V HA 0.701 nan 4.120 nan 0.000 0.307 93 V C -2.516 173.651 176.094 0.121 0.000 1.051 93 V CA -0.453 61.899 62.300 0.087 0.000 0.893 93 V CB 2.670 34.540 31.823 0.078 0.000 0.999 93 V HN -0.835 7.419 8.190 0.106 0.000 0.426 94 L N 5.309 126.608 121.223 0.125 0.000 2.376 94 L HA 0.747 nan 4.340 nan 0.000 0.275 94 L C -1.622 175.326 176.870 0.129 0.000 0.987 94 L CA -0.900 54.056 54.840 0.194 0.000 0.828 94 L CB 2.708 44.909 42.059 0.237 0.000 1.249 94 L HN 0.523 8.812 8.230 0.099 0.000 0.409 95 V N 5.946 125.907 119.914 0.077 0.000 2.417 95 V HA 0.449 nan 4.120 nan 0.000 0.291 95 V C -1.324 174.534 176.094 -0.394 0.000 1.024 95 V CA -0.644 61.618 62.300 -0.063 0.000 0.861 95 V CB 2.475 34.309 31.823 0.018 0.000 0.985 95 V HN 0.768 9.051 8.190 0.155 0.000 0.436 96 T N 7.242 121.516 114.554 -0.468 0.000 2.887 96 T HA 0.473 nan 4.350 nan 0.000 0.288 96 T C 0.337 174.653 174.700 -0.639 0.000 1.021 96 T CA -1.044 60.542 62.100 -0.857 0.000 1.000 96 T CB 2.740 71.254 68.868 -0.590 0.000 1.034 96 T HN 0.059 8.167 8.240 -0.221 0.000 0.467 97 E N 5.215 124.835 120.200 -0.966 0.000 2.058 97 E HA -0.360 nan 4.350 nan 0.000 0.194 97 E C 0.478 176.924 176.600 -0.256 0.000 0.997 97 E CA 3.149 59.151 56.400 -0.664 0.000 0.801 97 E CB 0.055 29.423 29.700 -0.554 0.000 0.746 97 E HN 0.029 7.689 8.360 -1.166 0.000 0.450 98 E N -3.073 116.987 120.200 -0.233 0.000 2.268 98 E HA -0.098 nan 4.350 nan 0.000 0.195 98 E C -0.330 176.210 176.600 -0.099 0.000 0.995 98 E CA 1.452 57.776 56.400 -0.127 0.000 0.836 98 E CB 0.157 29.810 29.700 -0.078 0.000 0.763 98 E HN 0.266 8.440 8.360 -0.305 0.003 0.491 99 D N -0.731 119.621 120.400 -0.080 0.000 2.308 99 D HA 0.224 nan 4.640 nan 0.000 0.242 99 D C -0.342 175.989 176.300 0.052 0.000 1.059 99 D CA -0.686 53.303 54.000 -0.019 0.000 0.830 99 D CB 2.127 42.927 40.800 0.000 0.000 1.161 99 D HN -0.731 7.423 8.370 -0.099 0.156 0.494 100 K N 4.064 124.470 120.400 0.009 0.000 2.034 100 K HA -0.432 nan 4.320 nan 0.000 0.214 100 K C -0.176 176.547 176.600 0.204 0.000 1.051 100 K CA 2.891 59.206 56.287 0.046 0.000 0.931 100 K CB 0.392 32.898 32.500 0.011 0.000 0.715 100 K HN 0.450 8.688 8.250 -0.020 0.000 0.446 101 N N -3.521 115.253 118.700 0.122 0.000 2.471 101 N HA 0.127 nan 4.740 nan 0.000 0.288 101 N C -1.620 173.933 175.510 0.071 0.000 1.220 101 N CA -0.989 52.118 53.050 0.094 0.000 0.893 101 N CB 1.586 40.106 38.487 0.055 0.000 1.256 101 N HN -0.552 7.876 8.380 0.080 0.000 0.534 102 A N -0.544 122.302 122.820 0.043 0.000 2.386 102 A HA 0.090 nan 4.320 nan 0.000 0.248 102 A C -0.277 177.332 177.584 0.041 0.000 1.082 102 A CA 0.016 52.074 52.037 0.034 0.000 0.789 102 A CB 0.857 19.874 19.000 0.027 0.000 1.025 102 A HN -0.083 8.288 8.150 0.037 -0.199 0.490 103 I N 1.736 122.337 120.570 0.052 0.000 2.315 103 I HA 0.055 nan 4.170 nan 0.000 0.291 103 I C -1.182 174.966 176.117 0.052 0.000 1.006 103 I CA -0.025 61.307 61.300 0.053 0.000 1.265 103 I CB 1.337 39.380 38.000 0.070 0.000 1.387 103 I HN 0.553 8.798 8.210 0.059 0.000 0.475 104 I N 7.579 128.173 120.570 0.040 0.000 2.312 104 I HA 0.151 nan 4.170 nan 0.000 0.290 104 I C -0.430 175.706 176.117 0.032 0.000 1.008 104 I CA -2.075 59.247 61.300 0.036 0.000 1.226 104 I CB -0.536 37.481 38.000 0.029 0.000 1.371 104 I HN 0.046 8.277 8.210 0.035 0.000 0.468 105 V N 8.254 128.188 119.914 0.034 0.000 2.655 105 V HA -0.037 nan 4.120 nan 0.000 0.300 105 V C 0.011 176.121 176.094 0.026 0.000 1.044 105 V CA 0.421 62.735 62.300 0.025 0.000 1.095 105 V CB 0.432 32.269 31.823 0.022 0.000 0.952 105 V HN 0.197 8.302 8.190 0.040 0.109 0.485 106 E N 5.490 125.703 120.200 0.022 0.000 2.481 106 E HA -0.108 nan 4.350 nan 0.000 0.263 106 E C -0.787 175.838 176.600 0.041 0.000 0.992 106 E CA 0.184 56.601 56.400 0.028 0.000 0.938 106 E CB -0.667 29.049 29.700 0.027 0.000 0.933 106 E HN 0.116 8.485 8.360 0.014 0.000 0.453 107 P HA -0.258 nan 4.420 nan 0.000 0.217 107 P C 1.645 178.984 177.300 0.064 0.000 1.148 107 P CA 2.754 65.880 63.100 0.043 0.000 0.828 107 P CB 0.067 31.785 31.700 0.030 0.000 0.783 108 E N -2.033 118.211 120.200 0.075 0.000 2.153 108 E HA -0.175 nan 4.350 nan 0.000 0.194 108 E C 1.202 177.930 176.600 0.215 0.000 0.988 108 E CA 2.602 59.069 56.400 0.110 0.000 0.811 108 E CB -0.501 29.264 29.700 0.107 0.000 0.746 108 E HN 0.667 9.029 8.360 0.061 0.034 0.466 109 K N -4.126 116.388 120.400 0.190 0.000 2.373 109 K HA 0.183 nan 4.320 nan 0.000 0.202 109 K C -0.808 175.896 176.600 0.174 0.000 1.025 109 K CA -0.876 55.548 56.287 0.229 0.000 1.115 109 K CB 0.748 33.237 32.500 -0.017 0.000 0.858 109 K HN -0.333 7.837 8.250 0.114 0.148 0.525 110 R N -0.977 119.606 120.500 0.139 0.000 2.539 110 R HA -0.046 nan 4.340 nan 0.000 0.275 110 R C 0.026 176.385 176.300 0.099 0.000 1.077 110 R CA 0.762 56.916 56.100 0.091 0.000 1.097 110 R CB 0.970 31.304 30.300 0.057 0.000 1.018 110 R HN -0.865 7.434 8.270 0.137 0.053 0.483 111 G N 1.033 109.872 108.800 0.065 0.000 2.921 111 G HA2 0.421 nan 3.960 nan 0.000 0.291 111 G HA3 0.421 nan 3.960 nan 0.000 0.291 111 G C -1.607 173.275 174.900 -0.030 0.000 1.370 111 G CA -0.419 44.701 45.100 0.034 0.000 0.847 111 G HN -0.023 8.195 8.290 0.056 0.105 0.532 112 K N -2.775 117.530 120.400 -0.158 0.000 2.418 112 K HA 0.048 nan 4.320 nan 0.000 0.195 112 K C -0.376 176.077 176.600 -0.245 0.000 1.035 112 K CA 1.359 57.487 56.287 -0.266 0.000 1.003 112 K CB 0.725 32.960 32.500 -0.442 0.000 0.793 112 K HN 0.058 8.509 8.250 -0.192 -0.316 0.494 113 Y N -1.628 118.702 120.300 0.049 0.000 2.376 113 Y HA 0.329 nan 4.550 nan 0.000 0.325 113 Y C -1.185 174.763 175.900 0.080 0.000 1.199 113 Y CA -0.595 57.542 58.100 0.063 0.000 1.206 113 Y CB 1.610 40.097 38.460 0.045 0.000 1.229 113 Y HN -0.276 8.048 8.280 0.074 0.000 0.480 114 V N 1.235 121.338 119.914 0.314 0.000 2.483 114 V HA 0.586 nan 4.120 nan 0.000 0.295 114 V C -1.364 174.878 176.094 0.245 0.000 1.035 114 V CA -0.758 61.693 62.300 0.251 0.000 0.896 114 V CB 1.228 33.216 31.823 0.274 0.000 0.986 114 V HN 0.662 8.961 8.190 0.383 0.121 0.447 115 V N 5.631 125.678 119.914 0.221 0.000 2.531 115 V HA 0.672 nan 4.120 nan 0.000 0.301 115 V C -1.391 174.888 176.094 0.309 0.000 1.034 115 V CA -1.547 60.890 62.300 0.229 0.000 0.865 115 V CB 2.526 34.460 31.823 0.186 0.000 0.995 115 V HN 0.535 8.852 8.190 0.212 0.000 0.424 116 C N 6.664 126.133 119.300 0.282 0.000 2.351 116 C HA 1.067 nan 4.460 nan 0.000 0.326 116 C C -1.431 173.757 174.990 0.330 0.000 1.272 116 C CA -2.229 56.943 59.018 0.257 0.000 1.650 116 C CB 0.209 28.102 27.740 0.255 0.000 2.257 116 C HN 0.888 9.249 8.230 0.219 0.000 0.505 117 F N 0.242 120.257 119.950 0.109 0.000 2.631 117 F HA 0.679 nan 4.527 nan 0.000 0.308 117 F C -3.037 172.731 175.800 -0.054 0.000 1.097 117 F CA -2.268 55.793 58.000 0.102 0.000 0.952 117 F CB 2.665 41.720 39.000 0.092 0.000 1.307 117 F HN 0.901 8.950 8.300 -0.418 0.000 0.450 118 D N 1.201 121.668 120.400 0.112 0.000 2.381 118 D HA 0.559 nan 4.640 nan 0.000 0.235 118 D C -1.049 175.377 176.300 0.210 0.000 1.068 118 D CA -3.720 50.267 54.000 -0.022 0.000 0.832 118 D CB 2.768 43.633 40.800 0.108 0.000 1.101 118 D HN 0.284 8.829 8.370 0.291 0.000 0.515 119 P HA 0.001 nan 4.420 nan 0.000 0.220 119 P C -1.524 175.906 177.300 0.216 0.000 1.152 119 P CA 1.498 64.782 63.100 0.306 0.000 0.812 119 P CB 0.764 32.650 31.700 0.311 0.000 0.792 120 L N -2.636 118.683 121.223 0.159 0.000 2.595 120 L HA 0.210 nan 4.340 nan 0.000 0.259 120 L C -2.764 174.175 176.870 0.114 0.000 1.033 120 L CA -0.080 54.859 54.840 0.165 0.000 0.901 120 L CB 1.891 44.025 42.059 0.125 0.000 1.151 120 L HN -0.882 7.536 8.230 0.117 -0.118 0.453 121 D N 5.879 126.344 120.400 0.108 0.000 2.343 121 D HA 0.133 nan 4.640 nan 0.000 0.255 121 D C 0.351 176.685 176.300 0.057 0.000 1.187 121 D CA 0.171 54.214 54.000 0.072 0.000 0.875 121 D CB 1.296 42.129 40.800 0.055 0.000 1.136 121 D HN 0.481 8.927 8.370 0.126 0.000 0.469 122 G N 4.578 113.410 108.800 0.053 0.000 2.204 122 G HA2 -0.387 nan 3.960 nan 0.000 0.244 122 G HA3 -0.387 nan 3.960 nan 0.000 0.244 122 G C 0.592 175.523 174.900 0.053 0.000 1.062 122 G CA 0.559 45.688 45.100 0.048 0.000 0.798 122 G HN 0.404 8.727 8.290 0.054 0.000 0.496 123 S N 0.306 116.039 115.700 0.055 0.000 2.440 123 S HA -0.332 nan 4.470 nan 0.000 0.238 123 S C 1.895 176.520 174.600 0.041 0.000 1.010 123 S CA 3.103 61.334 58.200 0.051 0.000 0.972 123 S CB -0.699 62.527 63.200 0.044 0.000 0.774 123 S HN -0.257 8.086 8.310 0.054 0.000 0.501 124 S N 4.125 119.850 115.700 0.042 0.000 2.368 124 S HA -0.290 nan 4.470 nan 0.000 0.225 124 S C 1.575 176.198 174.600 0.038 0.000 1.030 124 S CA 3.234 61.457 58.200 0.040 0.000 0.999 124 S CB -0.542 62.686 63.200 0.047 0.000 0.844 124 S HN -0.017 8.291 8.310 0.045 0.029 0.459 125 N N 1.299 120.023 118.700 0.040 0.000 2.519 125 N HA -0.198 nan 4.740 nan 0.000 0.186 125 N C 1.320 176.850 175.510 0.032 0.000 1.062 125 N CA 2.170 55.241 53.050 0.035 0.000 0.910 125 N CB -0.441 38.065 38.487 0.031 0.000 0.958 125 N HN -0.267 8.015 8.380 0.043 0.124 0.445 126 I N 0.070 120.660 120.570 0.034 0.000 2.361 126 I HA -0.446 nan 4.170 nan 0.000 0.251 126 I C 1.461 177.591 176.117 0.022 0.000 1.133 126 I CA 3.583 64.901 61.300 0.030 0.000 1.413 126 I CB -0.440 37.576 38.000 0.026 0.000 1.073 126 I HN -0.756 7.406 8.210 0.035 0.069 0.424 127 D N 0.407 120.819 120.400 0.021 0.000 2.263 127 D HA -0.186 nan 4.640 nan 0.000 0.208 127 D C 0.912 177.222 176.300 0.017 0.000 0.971 127 D CA 2.889 56.900 54.000 0.017 0.000 0.867 127 D CB -0.241 40.570 40.800 0.018 0.000 0.929 127 D HN -0.305 8.062 8.370 0.024 0.017 0.492 128 C N -2.601 116.711 119.300 0.019 0.000 2.884 128 C HA 0.278 nan 4.460 nan 0.000 0.287 128 C C 0.218 175.218 174.990 0.016 0.000 1.310 128 C CA -1.576 57.453 59.018 0.018 0.000 1.725 128 C CB -0.031 27.721 27.740 0.020 0.000 2.060 128 C HN -0.482 7.615 8.230 0.022 0.146 0.618 129 L N -1.728 119.505 121.223 0.017 0.000 3.839 129 L HA -0.432 nan 4.340 nan 0.000 0.416 129 L C 0.004 176.886 176.870 0.019 0.000 1.195 129 L CA 0.698 55.549 54.840 0.019 0.000 0.946 129 L CB -2.519 39.549 42.059 0.015 0.000 1.891 129 L HN -0.383 7.674 8.230 0.018 0.184 0.963 130 V N -0.059 119.866 119.914 0.019 0.000 2.637 130 V HA -0.060 nan 4.120 nan 0.000 0.296 130 V C 0.370 176.475 176.094 0.019 0.000 1.046 130 V CA 0.437 62.744 62.300 0.011 0.000 1.066 130 V CB 0.128 31.955 31.823 0.007 0.000 0.968 130 V HN -0.701 7.477 8.190 0.021 0.025 0.483 131 S N 6.095 121.801 115.700 0.010 0.000 2.537 131 S HA 0.090 nan 4.470 nan 0.000 0.286 131 S C -0.625 173.979 174.600 0.007 0.000 1.299 131 S CA 1.114 59.325 58.200 0.018 0.000 1.067 131 S CB 0.283 63.481 63.200 -0.004 0.000 0.864 131 S HN 0.180 8.490 8.310 0.000 0.000 0.494 132 I N -3.421 117.180 120.570 0.052 0.000 3.264 132 I HA 0.884 nan 4.170 nan 0.000 0.309 132 I C -1.732 174.396 176.117 0.020 0.000 1.099 132 I CA -2.365 58.971 61.300 0.061 0.000 0.989 132 I CB 3.513 41.592 38.000 0.131 0.000 1.250 132 I HN -0.443 7.827 8.210 0.100 0.000 0.478 133 G N -2.536 106.269 108.800 0.009 0.000 2.495 133 G HA2 0.328 nan 3.960 nan 0.000 0.294 133 G HA3 0.328 nan 3.960 nan 0.000 0.294 133 G C -2.765 172.151 174.900 0.026 0.000 1.397 133 G CA 0.310 45.282 45.100 -0.213 0.000 0.790 133 G HN -0.548 7.781 8.290 0.065 0.000 0.486 134 T N 2.029 116.598 114.554 0.025 0.000 2.794 134 T HA 0.794 nan 4.350 nan 0.000 0.280 134 T C -0.818 174.027 174.700 0.242 0.000 0.987 134 T CA -0.029 62.195 62.100 0.206 0.000 0.993 134 T CB 0.890 69.916 68.868 0.263 0.000 0.939 134 T HN 0.103 8.236 8.240 -0.180 0.000 0.449 135 I N 5.319 126.046 120.570 0.262 0.000 2.530 135 I HA 0.954 nan 4.170 nan 0.000 0.297 135 I C -1.899 174.420 176.117 0.336 0.000 1.011 135 I CA -1.374 60.063 61.300 0.229 0.000 1.107 135 I CB 2.751 40.831 38.000 0.133 0.000 1.285 135 I HN 0.457 8.824 8.210 0.262 0.000 0.436 136 F N 2.063 122.085 119.950 0.120 0.000 2.619 136 F HA 0.864 nan 4.527 nan 0.000 0.308 136 F C -2.251 173.554 175.800 0.008 0.000 1.097 136 F CA -2.252 55.809 58.000 0.101 0.000 0.953 136 F CB 2.885 41.917 39.000 0.053 0.000 1.287 136 F HN 0.665 8.793 8.300 -0.287 0.000 0.446 137 G N -0.098 108.731 108.800 0.049 0.000 2.566 137 G HA2 0.764 nan 3.960 nan 0.000 0.311 137 G HA3 0.764 nan 3.960 nan 0.000 0.311 137 G C -2.865 171.949 174.900 -0.143 0.000 1.322 137 G CA -1.217 43.772 45.100 -0.185 0.000 0.969 137 G HN 0.868 9.278 8.290 0.200 0.000 0.490 138 I N 3.570 123.982 120.570 -0.262 0.000 2.389 138 I HA 0.684 nan 4.170 nan 0.000 0.288 138 I C -1.659 174.292 176.117 -0.278 0.000 0.999 138 I CA -1.064 60.127 61.300 -0.181 0.000 1.129 138 I CB 2.059 39.960 38.000 -0.165 0.000 1.288 138 I HN 0.577 8.564 8.210 -0.373 0.000 0.444 139 Y N 5.644 125.978 120.300 0.057 0.000 2.596 139 Y HA 0.500 nan 4.550 nan 0.000 0.326 139 Y C -1.277 174.757 175.900 0.224 0.000 1.167 139 Y CA -1.983 56.169 58.100 0.088 0.000 1.246 139 Y CB 3.040 41.540 38.460 0.067 0.000 1.347 139 Y HN 0.899 9.173 8.280 0.168 0.107 0.515 140 R N 0.035 120.774 120.500 0.400 0.000 2.387 140 R HA 0.453 nan 4.340 nan 0.000 0.314 140 R C -1.513 174.873 176.300 0.144 0.000 0.958 140 R CA -1.392 54.874 56.100 0.276 0.000 0.846 140 R CB 2.188 32.618 30.300 0.217 0.000 1.147 140 R HN 0.453 8.955 8.270 0.387 0.000 0.447 141 K N 6.734 127.176 120.400 0.070 0.000 2.339 141 K HA -0.083 nan 4.320 nan 0.000 0.286 141 K C -0.952 175.649 176.600 0.002 0.000 1.050 141 K CA 0.521 56.824 56.287 0.026 0.000 0.956 141 K CB 0.217 32.725 32.500 0.013 0.000 0.990 141 K HN 0.367 8.640 8.250 0.038 0.000 0.475 142 N N 5.391 124.090 118.700 -0.001 0.000 2.414 142 N HA 0.086 nan 4.740 nan 0.000 0.177 142 N C 0.291 175.795 175.510 -0.010 0.000 1.062 142 N CA 0.324 53.372 53.050 -0.004 0.000 0.890 142 N CB 0.635 39.123 38.487 0.002 0.000 1.070 142 N HN 0.590 8.967 8.380 -0.006 0.000 0.454 143 S N 0.684 116.377 115.700 -0.013 0.000 2.617 143 S HA 0.110 nan 4.470 nan 0.000 0.259 143 S C 0.455 175.049 174.600 -0.011 0.000 1.301 143 S CA 0.534 58.726 58.200 -0.012 0.000 0.984 143 S CB 1.299 64.490 63.200 -0.015 0.000 0.954 143 S HN -0.131 8.170 8.310 -0.015 0.000 0.572 144 T N -5.402 109.146 114.554 -0.010 0.000 3.010 144 T HA 0.155 nan 4.350 nan 0.000 0.257 144 T C -0.484 174.212 174.700 -0.007 0.000 1.020 144 T CA -0.080 62.015 62.100 -0.009 0.000 0.938 144 T CB 0.214 69.077 68.868 -0.008 0.000 1.049 144 T HN 0.239 8.474 8.240 -0.009 0.000 0.522 145 D N 2.793 123.189 120.400 -0.006 0.000 2.478 145 D HA 0.055 nan 4.640 nan 0.000 0.269 145 D C -0.353 175.945 176.300 -0.002 0.000 1.232 145 D CA -1.340 52.658 54.000 -0.004 0.000 1.059 145 D CB 0.827 41.624 40.800 -0.004 0.000 1.104 145 D HN -0.533 7.832 8.370 -0.007 0.000 0.566 146 E N -0.854 119.346 120.200 0.000 0.000 2.502 146 E HA -0.063 nan 4.350 nan 0.000 0.261 146 E C -1.376 175.227 176.600 0.004 0.000 0.974 146 E CA -0.833 55.569 56.400 0.004 0.000 0.936 146 E CB -0.375 29.328 29.700 0.005 0.000 0.926 146 E HN 0.120 8.480 8.360 0.000 0.000 0.459 147 P HA -0.096 nan 4.420 nan 0.000 0.264 147 P C -1.783 175.524 177.300 0.012 0.000 1.183 147 P CA 0.739 63.847 63.100 0.013 0.000 0.763 147 P CB 0.426 32.138 31.700 0.021 0.000 0.807 148 S N 3.335 119.041 115.700 0.010 0.000 2.656 148 S HA 0.265 nan 4.470 nan 0.000 0.273 148 S C 0.773 175.377 174.600 0.006 0.000 1.168 148 S CA -2.130 56.075 58.200 0.008 0.000 0.817 148 S CB 2.736 65.937 63.200 0.001 0.000 1.146 148 S HN 0.053 8.630 8.310 0.008 -0.262 0.475 149 E N 1.638 121.841 120.200 0.004 0.000 2.333 149 E HA -0.264 nan 4.350 nan 0.000 0.198 149 E C 1.330 177.917 176.600 -0.021 0.000 1.007 149 E CA 2.737 59.136 56.400 -0.003 0.000 0.845 149 E CB -0.944 28.753 29.700 -0.005 0.000 0.766 149 E HN 0.537 8.901 8.360 0.006 0.000 0.507 150 K N -0.404 119.982 120.400 -0.024 0.000 2.280 150 K HA -0.239 nan 4.320 nan 0.000 0.202 150 K C 2.009 178.573 176.600 -0.061 0.000 1.047 150 K CA 2.508 58.771 56.287 -0.040 0.000 0.942 150 K CB -0.552 31.930 32.500 -0.031 0.000 0.739 150 K HN -0.330 7.882 8.250 -0.015 0.029 0.457 151 D N -0.582 119.790 120.400 -0.047 0.000 2.269 151 D HA -0.125 nan 4.640 nan 0.000 0.208 151 D C 0.445 176.674 176.300 -0.119 0.000 0.963 151 D CA 2.292 56.254 54.000 -0.064 0.000 0.864 151 D CB -0.426 40.364 40.800 -0.017 0.000 0.936 151 D HN -0.322 8.006 8.370 -0.026 0.027 0.505 152 A N -2.731 120.039 122.820 -0.084 0.000 2.072 152 A HA 0.038 nan 4.320 nan 0.000 0.216 152 A C 0.734 178.198 177.584 -0.200 0.000 1.156 152 A CA 1.183 53.169 52.037 -0.085 0.000 0.701 152 A CB 0.835 19.848 19.000 0.022 0.000 0.816 152 A HN -0.316 7.639 8.150 -0.050 0.166 0.458 153 L N -0.847 120.274 121.223 -0.170 0.000 2.672 153 L HA -0.088 nan 4.340 nan 0.000 0.238 153 L C -0.676 176.069 176.870 -0.209 0.000 1.392 153 L CA -0.370 54.379 54.840 -0.151 0.000 1.238 153 L CB -2.102 39.903 42.059 -0.090 0.000 1.548 153 L HN -0.567 7.417 8.230 -0.134 0.166 0.423 154 Q N 0.424 119.990 119.800 -0.389 0.000 2.248 154 Q HA 0.346 nan 4.340 nan 0.000 0.263 154 Q C -2.320 173.584 176.000 -0.160 0.000 1.007 154 Q CA -3.583 51.999 55.803 -0.368 0.000 0.877 154 Q CB 1.190 29.521 28.738 -0.678 0.000 1.315 154 Q HN -0.410 7.477 8.270 -0.525 0.068 0.454 155 P HA -0.015 nan 4.420 nan 0.000 0.271 155 P C 0.141 177.572 177.300 0.219 0.000 1.218 155 P CA -0.248 62.898 63.100 0.077 0.000 0.780 155 P CB 0.654 32.387 31.700 0.055 0.000 0.901 156 G N 1.381 110.307 108.800 0.211 0.000 2.479 156 G HA2 -0.368 nan 3.960 nan 0.000 0.220 156 G HA3 -0.368 nan 3.960 nan 0.000 0.220 156 G C 1.355 176.390 174.900 0.225 0.000 1.115 156 G CA 1.756 46.984 45.100 0.213 0.000 0.757 156 G HN 0.766 9.196 8.290 0.148 -0.051 0.560 157 R N 1.376 121.991 120.500 0.192 0.000 2.159 157 R HA -0.257 nan 4.340 nan 0.000 0.237 157 R C 0.907 177.337 176.300 0.216 0.000 1.131 157 R CA 2.026 58.235 56.100 0.183 0.000 0.982 157 R CB -0.215 30.154 30.300 0.115 0.000 0.868 157 R HN -0.082 8.244 8.270 0.153 0.036 0.453 158 N N -2.868 115.974 118.700 0.236 0.000 2.313 158 N HA 0.026 nan 4.740 nan 0.000 0.207 158 N C -0.260 175.413 175.510 0.272 0.000 1.141 158 N CA -0.527 52.674 53.050 0.251 0.000 0.830 158 N CB 0.058 38.681 38.487 0.227 0.000 1.008 158 N HN -0.283 8.099 8.380 0.255 0.151 0.481 159 L N -0.257 120.989 121.223 0.037 0.000 2.397 159 L HA -0.102 nan 4.340 nan 0.000 0.271 159 L C 0.117 176.783 176.870 -0.339 0.000 1.148 159 L CA 0.712 55.303 54.840 -0.416 0.000 0.825 159 L CB 0.566 42.134 42.059 -0.818 0.000 1.117 159 L HN -0.604 7.542 8.230 0.104 0.146 0.456 160 V N 1.686 121.438 119.914 -0.270 0.000 2.725 160 V HA -0.090 nan 4.120 nan 0.000 0.247 160 V C -1.119 174.849 176.094 -0.210 0.000 1.058 160 V CA 1.444 63.670 62.300 -0.122 0.000 1.080 160 V CB 0.193 32.010 31.823 -0.009 0.000 0.713 160 V HN 0.632 8.647 8.190 -0.291 0.000 0.465 161 A N -5.435 117.151 122.820 -0.391 0.000 2.605 161 A HA 0.649 nan 4.320 nan 0.000 0.294 161 A C -3.162 174.168 177.584 -0.424 0.000 1.062 161 A CA -0.425 51.445 52.037 -0.278 0.000 0.682 161 A CB 3.217 22.151 19.000 -0.110 0.000 1.278 161 A HN -0.809 7.042 8.150 -0.497 0.000 0.410 162 A N -1.083 121.531 122.820 -0.343 0.000 2.601 162 A HA 0.954 nan 4.320 nan 0.000 0.291 162 A C -2.393 174.830 177.584 -0.603 0.000 1.075 162 A CA -0.536 51.196 52.037 -0.508 0.000 0.671 162 A CB 3.128 21.893 19.000 -0.390 0.000 1.277 162 A HN 0.570 8.624 8.150 -0.160 0.000 0.417 163 G N -2.494 105.682 108.800 -1.040 0.000 2.335 163 G HA2 0.701 nan 3.960 nan 0.000 0.291 163 G HA3 0.701 nan 3.960 nan 0.000 0.291 163 G C -3.365 171.212 174.900 -0.538 0.000 1.261 163 G CA 1.099 45.767 45.100 -0.719 0.000 0.871 163 G HN 0.244 7.790 8.290 -1.241 0.000 0.491 164 Y N -5.579 114.590 120.300 -0.218 0.000 2.624 164 Y HA 0.811 nan 4.550 nan 0.000 0.334 164 Y C -3.073 172.835 175.900 0.015 0.000 1.155 164 Y CA -2.174 55.899 58.100 -0.045 0.000 1.046 164 Y CB 2.482 40.891 38.460 -0.086 0.000 1.316 164 Y HN 0.226 8.230 8.280 -0.460 0.000 0.457 165 A N -0.640 122.262 122.820 0.137 0.000 2.318 165 A HA 0.752 nan 4.320 nan 0.000 0.317 165 A C -2.796 174.626 177.584 -0.271 0.000 1.159 165 A CA -1.996 50.000 52.037 -0.068 0.000 0.799 165 A CB 2.022 20.973 19.000 -0.083 0.000 1.194 165 A HN 0.844 9.099 8.150 0.174 0.000 0.479 166 L N 4.300 125.390 121.223 -0.221 0.000 2.272 166 L HA 0.548 nan 4.340 nan 0.000 0.289 166 L C -2.068 174.596 176.870 -0.343 0.000 1.032 166 L CA -1.590 53.085 54.840 -0.276 0.000 0.810 166 L CB 2.340 44.312 42.059 -0.144 0.000 1.205 166 L HN 0.576 8.734 8.230 -0.121 0.000 0.422 167 Y N 7.097 127.425 120.300 0.048 0.000 2.676 167 Y HA 0.345 nan 4.550 nan 0.000 0.338 167 Y C -0.794 175.114 175.900 0.013 0.000 1.057 167 Y CA -1.686 56.435 58.100 0.035 0.000 1.314 167 Y CB -1.470 37.012 38.460 0.036 0.000 1.164 167 Y HN 0.867 8.903 8.280 -0.407 0.000 0.509 168 G N 1.304 110.156 108.800 0.087 0.000 3.252 168 G HA2 0.370 nan 3.960 nan 0.000 0.181 168 G HA3 0.370 nan 3.960 nan 0.000 0.181 168 G C -0.487 174.439 174.900 0.043 0.000 1.187 168 G CA -1.068 44.059 45.100 0.045 0.000 0.886 168 G HN -0.412 7.928 8.290 0.083 0.000 0.615 169 S N 0.149 115.863 115.700 0.023 0.000 2.442 169 S HA -0.196 nan 4.470 nan 0.000 0.236 169 S C 0.458 175.069 174.600 0.018 0.000 1.007 169 S CA 2.000 60.211 58.200 0.018 0.000 0.965 169 S CB 0.230 63.436 63.200 0.011 0.000 0.773 169 S HN 0.395 8.715 8.310 0.016 0.000 0.504 170 A N 1.200 124.032 122.820 0.020 0.000 2.498 170 A HA 0.253 nan 4.320 nan 0.000 0.298 170 A C -1.645 175.961 177.584 0.037 0.000 1.075 170 A CA -0.477 51.571 52.037 0.018 0.000 0.714 170 A CB 2.201 21.206 19.000 0.008 0.000 1.299 170 A HN -0.707 7.423 8.150 0.017 0.030 0.407 171 T N 2.546 117.133 114.554 0.056 0.000 2.771 171 T HA 0.379 nan 4.350 nan 0.000 0.291 171 T C -1.518 173.256 174.700 0.123 0.000 0.954 171 T CA 0.547 62.717 62.100 0.117 0.000 1.045 171 T CB 0.220 69.207 68.868 0.198 0.000 0.917 171 T HN 0.484 8.743 8.240 0.032 0.000 0.484 172 M N 6.941 126.592 119.600 0.085 0.000 2.311 172 M HA 0.750 nan 4.480 nan 0.000 0.325 172 M C -2.514 173.831 176.300 0.075 0.000 1.061 172 M CA -1.669 53.676 55.300 0.075 0.000 0.957 172 M CB 3.504 36.044 32.600 -0.100 0.000 1.646 172 M HN 0.396 8.697 8.290 0.018 0.000 0.434 173 L N 7.148 128.452 121.223 0.135 0.000 2.276 173 L HA 0.691 nan 4.340 nan 0.000 0.286 173 L C -2.204 174.625 176.870 -0.069 0.000 1.024 173 L CA -1.182 53.624 54.840 -0.057 0.000 0.826 173 L CB 2.337 44.203 42.059 -0.322 0.000 1.211 173 L HN 0.942 9.238 8.230 0.288 0.107 0.422 174 V N 7.757 127.470 119.914 -0.335 0.000 2.383 174 V HA 0.556 nan 4.120 nan 0.000 0.275 174 V C -1.847 174.086 176.094 -0.269 0.000 1.036 174 V CA -0.760 61.311 62.300 -0.383 0.000 0.889 174 V CB 0.620 31.947 31.823 -0.826 0.000 0.985 174 V HN 0.823 8.709 8.190 -0.506 0.000 0.459 175 L N 9.104 130.291 121.223 -0.061 0.000 2.356 175 L HA 0.859 nan 4.340 nan 0.000 0.277 175 L C -2.745 174.154 176.870 0.049 0.000 0.996 175 L CA -1.316 53.542 54.840 0.031 0.000 0.822 175 L CB 4.299 46.456 42.059 0.163 0.000 1.256 175 L HN 0.824 9.039 8.230 -0.026 0.000 0.413 176 A N 6.356 129.213 122.820 0.062 0.000 2.303 176 A HA 0.955 nan 4.320 nan 0.000 0.320 176 A C -2.133 175.618 177.584 0.279 0.000 1.192 176 A CA -1.449 50.686 52.037 0.162 0.000 0.821 176 A CB 2.066 21.202 19.000 0.226 0.000 1.188 176 A HN 1.076 9.229 8.150 0.004 0.000 0.492 177 M N 2.367 122.128 119.600 0.268 0.000 2.846 177 M HA 0.532 nan 4.480 nan 0.000 0.282 177 M C 0.811 177.251 176.300 0.234 0.000 1.266 177 M CA -1.119 54.343 55.300 0.269 0.000 0.766 177 M CB 3.957 36.668 32.600 0.184 0.000 1.739 177 M HN 0.659 9.071 8.290 0.205 0.000 0.442 178 V N 1.099 121.130 119.914 0.195 0.000 2.380 178 V HA -0.431 nan 4.120 nan 0.000 0.251 178 V C 0.753 176.895 176.094 0.081 0.000 1.063 178 V CA 3.539 65.916 62.300 0.129 0.000 1.055 178 V CB -0.015 31.874 31.823 0.110 0.000 0.657 178 V HN 0.903 9.208 8.190 0.192 0.000 0.455 179 N N -5.233 113.524 118.700 0.095 0.000 2.461 179 N HA -0.023 nan 4.740 nan 0.000 0.188 179 N C 0.227 175.790 175.510 0.088 0.000 1.134 179 N CA -0.022 53.078 53.050 0.084 0.000 0.878 179 N CB -0.139 38.403 38.487 0.093 0.000 0.972 179 N HN -0.031 8.385 8.380 0.118 0.035 0.456 180 G N -1.392 107.458 108.800 0.083 0.000 2.346 180 G HA2 -0.175 nan 3.960 nan 0.000 0.294 180 G HA3 -0.175 nan 3.960 nan 0.000 0.294 180 G C -3.106 171.830 174.900 0.060 0.000 1.294 180 G CA -0.528 44.604 45.100 0.054 0.000 0.962 180 G HN -0.406 7.782 8.290 0.092 0.158 0.508 181 V N 0.773 120.696 119.914 0.016 0.000 2.417 181 V HA 0.602 nan 4.120 nan 0.000 0.291 181 V C -1.173 174.884 176.094 -0.062 0.000 1.024 181 V CA -1.578 60.717 62.300 -0.009 0.000 0.861 181 V CB 1.368 33.176 31.823 -0.026 0.000 0.985 181 V HN 0.343 8.534 8.190 0.001 0.000 0.436 182 N N 6.113 124.744 118.700 -0.114 0.000 2.262 182 N HA 0.680 nan 4.740 nan 0.000 0.295 182 N C -2.265 173.043 175.510 -0.335 0.000 1.161 182 N CA -0.801 52.065 53.050 -0.307 0.000 0.767 182 N CB 4.864 43.010 38.487 -0.568 0.000 1.499 182 N HN 0.578 8.926 8.380 -0.055 0.000 0.476 183 C N 0.184 119.203 119.300 -0.468 0.000 2.369 183 C HA 0.842 nan 4.460 nan 0.000 0.322 183 C C -1.559 173.120 174.990 -0.518 0.000 1.258 183 C CA -0.623 58.202 59.018 -0.321 0.000 1.487 183 C CB 1.144 28.796 27.740 -0.147 0.000 2.165 183 C HN 0.743 8.658 8.230 -0.525 0.000 0.483 184 F N 3.225 123.147 119.950 -0.047 0.000 2.467 184 F HA 0.692 nan 4.527 nan 0.000 0.336 184 F C -1.847 174.063 175.800 0.184 0.000 1.123 184 F CA -1.679 56.355 58.000 0.058 0.000 0.964 184 F CB 3.075 42.134 39.000 0.099 0.000 1.136 184 F HN 1.025 9.293 8.300 0.125 0.107 0.447 185 M N 3.115 122.861 119.600 0.244 0.000 2.300 185 M HA 0.669 nan 4.480 nan 0.000 0.348 185 M C -1.755 174.542 176.300 -0.005 0.000 1.151 185 M CA -1.474 53.907 55.300 0.136 0.000 1.046 185 M CB 3.389 36.014 32.600 0.041 0.000 1.647 185 M HN 0.740 9.140 8.290 0.183 0.000 0.451 186 L N 5.995 127.085 121.223 -0.222 0.000 2.456 186 L HA 0.014 nan 4.340 nan 0.000 0.277 186 L C -1.423 175.282 176.870 -0.275 0.000 1.124 186 L CA 0.196 54.683 54.840 -0.588 0.000 0.880 186 L CB -0.018 41.656 42.059 -0.642 0.000 1.192 186 L HN 0.325 8.506 8.230 -0.081 0.000 0.463 187 D N 8.677 128.946 120.400 -0.219 0.000 2.338 187 D HA 0.188 nan 4.640 nan 0.000 0.255 187 D C -1.218 175.005 176.300 -0.129 0.000 1.237 187 D CA -2.379 51.547 54.000 -0.122 0.000 0.883 187 D CB 2.019 42.774 40.800 -0.075 0.000 1.087 187 D HN -0.025 8.198 8.370 -0.245 0.000 0.485 188 P HA -0.073 nan 4.420 nan 0.000 0.221 188 P C -0.164 177.097 177.300 -0.065 0.000 1.150 188 P CA 1.323 64.371 63.100 -0.086 0.000 0.800 188 P CB 0.200 31.863 31.700 -0.062 0.000 0.787 189 A N -1.601 121.188 122.820 -0.052 0.000 1.902 189 A HA -0.137 nan 4.320 nan 0.000 0.217 189 A C 0.904 178.466 177.584 -0.037 0.000 1.181 189 A CA 2.259 54.274 52.037 -0.038 0.000 0.623 189 A CB 0.047 19.030 19.000 -0.029 0.000 0.818 189 A HN -0.065 8.186 8.150 -0.051 -0.132 0.443 190 I N -8.400 112.144 120.570 -0.043 0.000 4.018 190 I HA 0.276 nan 4.170 nan 0.000 0.337 190 I C 0.650 176.738 176.117 -0.048 0.000 1.327 190 I CA -1.051 60.228 61.300 -0.036 0.000 1.100 190 I CB 0.560 38.546 38.000 -0.023 0.000 1.025 190 I HN -0.840 7.521 8.210 -0.053 -0.183 0.396 191 G N 1.755 110.509 108.800 -0.076 0.000 2.372 191 G HA2 -0.437 nan 3.960 nan 0.000 0.297 191 G HA3 -0.437 nan 3.960 nan 0.000 0.297 191 G C -1.650 173.191 174.900 -0.098 0.000 1.005 191 G CA 0.973 46.014 45.100 -0.098 0.000 1.173 191 G HN -0.242 7.835 8.290 -0.082 0.165 0.511 192 E N -1.290 118.827 120.200 -0.139 0.000 2.304 192 E HA 0.310 nan 4.350 nan 0.000 0.277 192 E C -1.812 174.712 176.600 -0.126 0.000 0.898 192 E CA -1.855 54.506 56.400 -0.064 0.000 0.764 192 E CB 4.141 33.837 29.700 -0.007 0.000 1.216 192 E HN -0.802 7.451 8.360 -0.178 0.000 0.419 193 F N 4.237 124.198 119.950 0.018 0.000 2.471 193 F HA 0.193 nan 4.527 nan 0.000 0.365 193 F C -0.401 175.496 175.800 0.162 0.000 1.095 193 F CA 0.618 58.658 58.000 0.068 0.000 1.174 193 F CB 0.238 39.238 39.000 0.000 0.000 1.105 193 F HN 0.452 8.922 8.300 0.285 0.000 0.535 194 I N 3.773 124.516 120.570 0.288 0.000 2.392 194 I HA 0.457 nan 4.170 nan 0.000 0.295 194 I C -1.136 175.136 176.117 0.257 0.000 0.985 194 I CA -2.480 58.968 61.300 0.247 0.000 1.221 194 I CB 0.925 38.984 38.000 0.098 0.000 1.366 194 I HN 0.840 9.163 8.210 0.189 0.000 0.467 195 L N 8.714 130.042 121.223 0.175 0.000 2.500 195 L HA -0.048 nan 4.340 nan 0.000 0.272 195 L C -0.909 175.832 176.870 -0.214 0.000 1.149 195 L CA 1.143 55.794 54.840 -0.314 0.000 0.897 195 L CB -0.267 41.622 42.059 -0.284 0.000 1.178 195 L HN 0.192 8.576 8.230 0.258 0.000 0.473 196 V N 1.922 121.676 119.914 -0.266 0.000 3.151 196 V HA 0.378 nan 4.120 nan 0.000 0.241 196 V C 0.103 176.097 176.094 -0.167 0.000 1.173 196 V CA -0.238 61.972 62.300 -0.149 0.000 1.154 196 V CB 0.760 32.533 31.823 -0.084 0.000 0.898 196 V HN 0.433 8.382 8.190 -0.402 0.000 0.473 197 D N 2.086 122.340 120.400 -0.243 0.000 2.629 197 D HA 0.325 nan 4.640 nan 0.000 0.250 197 D C -2.217 173.936 176.300 -0.245 0.000 1.126 197 D CA -0.671 53.216 54.000 -0.187 0.000 0.852 197 D CB 3.238 43.961 40.800 -0.128 0.000 1.335 197 D HN -0.260 7.898 8.370 -0.353 0.000 0.518 198 R N 3.250 123.649 120.500 -0.169 0.000 2.460 198 R HA 0.215 nan 4.340 nan 0.000 0.303 198 R C -0.984 175.265 176.300 -0.084 0.000 0.968 198 R CA -1.066 54.945 56.100 -0.149 0.000 0.889 198 R CB 1.990 32.236 30.300 -0.090 0.000 1.123 198 R HN 0.317 8.514 8.270 -0.121 0.000 0.455 199 N N 2.268 120.928 118.700 -0.065 0.000 2.684 199 N HA -0.398 nan 4.740 nan 0.000 0.284 199 N C -0.036 175.451 175.510 -0.038 0.000 1.067 199 N CA 0.337 53.368 53.050 -0.031 0.000 0.791 199 N CB -0.137 38.349 38.487 -0.000 0.000 0.934 199 N HN 0.313 8.645 8.380 -0.081 0.000 0.566 200 V N 1.669 121.551 119.914 -0.052 0.000 2.585 200 V HA -0.121 nan 4.120 nan 0.000 0.296 200 V C -0.556 175.518 176.094 -0.034 0.000 1.035 200 V CA 1.130 63.402 62.300 -0.046 0.000 1.084 200 V CB 0.172 31.964 31.823 -0.051 0.000 0.953 200 V HN -0.139 8.012 8.190 -0.066 0.000 0.483 201 K N 4.183 124.564 120.400 -0.031 0.000 2.316 201 K HA 0.434 nan 4.320 nan 0.000 0.251 201 K C -1.172 175.411 176.600 -0.028 0.000 0.934 201 K CA -1.787 54.483 56.287 -0.027 0.000 0.802 201 K CB 2.813 35.298 32.500 -0.024 0.000 1.171 201 K HN -0.177 8.053 8.250 -0.033 0.000 0.426 202 I N 2.341 122.896 120.570 -0.024 0.000 2.612 202 I HA 0.019 nan 4.170 nan 0.000 0.295 202 I C -1.290 174.809 176.117 -0.029 0.000 1.011 202 I CA -1.109 60.176 61.300 -0.025 0.000 1.326 202 I CB 1.531 39.524 38.000 -0.011 0.000 1.427 202 I HN 0.699 8.896 8.210 -0.022 0.000 0.537 203 K N 4.317 124.691 120.400 -0.043 0.000 2.237 203 K HA 0.155 nan 4.320 nan 0.000 0.270 203 K C 0.681 177.264 176.600 -0.028 0.000 1.015 203 K CA -0.293 55.966 56.287 -0.048 0.000 0.949 203 K CB 0.625 33.075 32.500 -0.084 0.000 0.976 203 K HN 0.297 8.515 8.250 -0.054 0.000 0.472 204 K N 0.747 121.136 120.400 -0.019 0.000 2.103 204 K HA -0.385 nan 4.320 nan 0.000 0.207 204 K C 0.345 176.954 176.600 0.016 0.000 1.048 204 K CA 3.303 59.590 56.287 -0.000 0.000 0.930 204 K CB 0.288 32.788 32.500 -0.000 0.000 0.716 204 K HN 0.574 8.809 8.250 -0.025 0.000 0.444 205 K N -3.778 116.625 120.400 0.006 0.000 2.477 205 K HA 0.281 nan 4.320 nan 0.000 0.255 205 K C -1.554 175.037 176.600 -0.015 0.000 0.952 205 K CA -1.700 54.609 56.287 0.037 0.000 0.826 205 K CB 3.328 35.858 32.500 0.050 0.000 1.331 205 K HN -0.753 7.485 8.250 -0.020 0.000 0.437 206 G N 0.210 109.010 108.800 -0.001 0.000 3.105 206 G HA2 0.525 nan 3.960 nan 0.000 0.277 206 G HA3 0.525 nan 3.960 nan 0.000 0.277 206 G C -1.788 172.929 174.900 -0.305 0.000 1.375 206 G CA -0.962 44.063 45.100 -0.124 0.000 0.962 206 G HN 0.005 8.554 8.290 0.098 -0.200 0.541 207 S N -1.729 113.728 115.700 -0.405 0.000 2.603 207 S HA 0.259 nan 4.470 nan 0.000 0.232 207 S C -0.708 173.557 174.600 -0.559 0.000 1.016 207 S CA 0.121 57.886 58.200 -0.726 0.000 0.976 207 S CB 1.365 64.370 63.200 -0.326 0.000 0.921 207 S HN 0.274 8.418 8.310 -0.276 0.000 0.516 208 I N 0.579 121.085 120.570 -0.106 0.000 2.608 208 I HA 0.639 nan 4.170 nan 0.000 0.295 208 I C -2.197 174.173 176.117 0.422 0.000 1.049 208 I CA -1.091 60.312 61.300 0.172 0.000 1.063 208 I CB 4.063 42.161 38.000 0.164 0.000 1.248 208 I HN -0.793 7.391 8.210 -0.043 0.000 0.424 209 Y N 3.549 124.046 120.300 0.329 0.000 2.364 209 Y HA 0.690 nan 4.550 nan 0.000 0.340 209 Y C -1.943 174.096 175.900 0.231 0.000 0.975 209 Y CA -3.124 55.158 58.100 0.304 0.000 1.089 209 Y CB 1.601 40.232 38.460 0.285 0.000 1.192 209 Y HN 0.596 9.039 8.280 0.272 0.000 0.454 210 S N 2.456 118.299 115.700 0.238 0.000 2.473 210 S HA 0.346 nan 4.470 nan 0.000 0.307 210 S C -1.640 173.041 174.600 0.134 0.000 1.094 210 S CA -1.527 56.813 58.200 0.234 0.000 1.070 210 S CB 1.833 65.349 63.200 0.526 0.000 1.019 210 S HN 0.797 9.290 8.310 0.305 0.000 0.480 211 I N 0.635 121.180 120.570 -0.041 0.000 2.897 211 I HA 0.072 nan 4.170 nan 0.000 0.299 211 I C -2.559 173.076 176.117 -0.803 0.000 1.527 211 I CA -0.431 60.667 61.300 -0.338 0.000 0.979 211 I CB 3.894 41.784 38.000 -0.184 0.000 1.360 211 I HN -0.001 8.167 8.210 -0.070 0.000 0.495 212 N N 4.497 122.656 118.700 -0.902 0.000 2.521 212 N HA 0.045 nan 4.740 nan 0.000 0.236 212 N C 0.642 176.046 175.510 -0.176 0.000 1.067 212 N CA -0.956 51.635 53.050 -0.765 0.000 0.939 212 N CB -0.685 37.514 38.487 -0.481 0.000 1.201 212 N HN 0.491 8.466 8.380 -0.674 0.000 0.511 213 E N 6.564 126.697 120.200 -0.112 0.000 2.478 213 E HA -0.196 nan 4.350 nan 0.000 0.198 213 E C 1.628 178.156 176.600 -0.121 0.000 1.046 213 E CA 1.590 58.035 56.400 0.074 0.000 0.870 213 E CB -0.162 29.596 29.700 0.097 0.000 0.818 213 E HN -0.026 8.214 8.360 -0.201 0.000 0.527 214 G N -0.371 108.256 108.800 -0.287 0.000 2.498 214 G HA2 -0.186 nan 3.960 nan 0.000 0.219 214 G HA3 -0.186 nan 3.960 nan 0.000 0.219 214 G C 0.570 175.179 174.900 -0.485 0.000 1.119 214 G CA 1.405 46.280 45.100 -0.375 0.000 0.766 214 G HN -0.297 7.976 8.290 -0.321 -0.175 0.552 215 Y N -0.676 119.431 120.300 -0.321 0.000 2.470 215 Y HA 0.067 nan 4.550 nan 0.000 0.284 215 Y C 0.485 175.752 175.900 -1.056 0.000 1.188 215 Y CA -2.323 55.450 58.100 -0.545 0.000 1.269 215 Y CB -1.650 36.534 38.460 -0.459 0.000 1.094 215 Y HN -0.741 7.230 8.280 -0.444 0.043 0.518 216 A N 0.566 122.932 122.820 -0.757 0.000 2.009 216 A HA -0.447 nan 4.320 nan 0.000 0.222 216 A C 1.763 179.089 177.584 -0.431 0.000 1.175 216 A CA 3.532 55.177 52.037 -0.653 0.000 0.651 216 A CB -0.901 17.986 19.000 -0.188 0.000 0.815 216 A HN 0.041 7.738 8.150 -0.461 0.176 0.459 217 K N -2.345 117.885 120.400 -0.284 0.000 2.097 217 K HA -0.287 nan 4.320 nan 0.000 0.206 217 K C 2.571 179.090 176.600 -0.135 0.000 1.049 217 K CA 2.798 58.994 56.287 -0.151 0.000 0.933 217 K CB -0.242 32.202 32.500 -0.092 0.000 0.717 217 K HN 0.181 8.248 8.250 -0.266 0.023 0.442 218 E N -2.961 117.116 120.200 -0.206 0.000 2.489 218 E HA 0.003 nan 4.350 nan 0.000 0.193 218 E C -0.292 176.310 176.600 0.004 0.000 1.057 218 E CA -0.018 56.321 56.400 -0.103 0.000 0.866 218 E CB -0.023 29.621 29.700 -0.093 0.000 0.916 218 E HN -0.258 7.779 8.360 -0.324 0.129 0.500 219 F N -1.226 118.724 119.950 -0.001 0.000 2.443 219 F HA -0.094 nan 4.527 nan 0.000 0.353 219 F C 0.452 176.231 175.800 -0.035 0.000 1.101 219 F CA -1.367 56.619 58.000 -0.023 0.000 1.226 219 F CB 0.047 39.029 39.000 -0.031 0.000 1.140 219 F HN -0.889 7.266 8.300 -0.142 0.060 0.557 220 D N 2.346 122.842 120.400 0.159 0.000 2.424 220 D HA 0.050 nan 4.640 nan 0.000 0.244 220 D C 0.109 176.381 176.300 -0.047 0.000 1.134 220 D CA -1.132 52.897 54.000 0.049 0.000 0.881 220 D CB -0.084 40.744 40.800 0.046 0.000 1.191 220 D HN 0.310 8.787 8.370 0.178 0.000 0.445 221 P HA -0.295 nan 4.420 nan 0.000 0.221 221 P C -0.007 177.033 177.300 -0.434 0.000 1.141 221 P CA 1.981 65.011 63.100 -0.117 0.000 0.794 221 P CB -0.202 31.521 31.700 0.037 0.000 0.764 222 A N -1.110 121.284 122.820 -0.710 0.000 1.898 222 A HA -0.171 nan 4.320 nan 0.000 0.214 222 A C 2.099 179.300 177.584 -0.638 0.000 1.183 222 A CA 2.878 54.294 52.037 -1.036 0.000 0.622 222 A CB -0.534 17.550 19.000 -1.527 0.000 0.824 222 A HN -0.576 7.357 8.150 -0.534 -0.103 0.444 223 I N -1.878 118.402 120.570 -0.482 0.000 2.202 223 I HA -0.464 nan 4.170 nan 0.000 0.242 223 I C 1.759 177.756 176.117 -0.200 0.000 1.091 223 I CA 2.776 63.876 61.300 -0.333 0.000 1.368 223 I CB -1.092 36.681 38.000 -0.378 0.000 1.058 223 I HN 0.062 8.168 8.210 -0.450 -0.165 0.410 224 T N 0.967 115.449 114.554 -0.120 0.000 2.759 224 T HA -0.380 nan 4.350 nan 0.000 0.269 224 T C 2.042 176.717 174.700 -0.042 0.000 1.042 224 T CA 4.684 66.782 62.100 -0.002 0.000 1.140 224 T CB -0.715 68.180 68.868 0.046 0.000 0.864 224 T HN -0.397 7.768 8.240 -0.125 0.000 0.455 225 E N 2.093 122.236 120.200 -0.095 0.000 2.028 225 E HA -0.334 nan 4.350 nan 0.000 0.191 225 E C 1.443 178.000 176.600 -0.072 0.000 0.988 225 E CA 2.816 59.174 56.400 -0.070 0.000 0.799 225 E CB -0.065 29.598 29.700 -0.062 0.000 0.755 225 E HN -0.573 7.676 8.360 -0.169 0.009 0.447 226 Y N 0.505 120.677 120.300 -0.214 0.000 2.128 226 Y HA -0.422 nan 4.550 nan 0.000 0.284 226 Y C 2.080 177.819 175.900 -0.267 0.000 1.154 226 Y CA 3.568 61.532 58.100 -0.226 0.000 1.149 226 Y CB 0.115 38.434 38.460 -0.235 0.000 0.976 226 Y HN -0.593 7.672 8.280 -0.025 0.000 0.505 227 I N -1.985 118.502 120.570 -0.139 0.000 2.127 227 I HA -0.687 nan 4.170 nan 0.000 0.241 227 I C 1.778 177.734 176.117 -0.269 0.000 1.075 227 I CA 3.816 64.949 61.300 -0.279 0.000 1.334 227 I CB -0.400 37.547 38.000 -0.088 0.000 1.040 227 I HN 0.082 8.281 8.210 -0.018 0.000 0.405 228 Q N -1.062 118.668 119.800 -0.117 0.000 2.112 228 Q HA -0.406 nan 4.340 nan 0.000 0.206 228 Q C 2.009 177.986 176.000 -0.038 0.000 0.987 228 Q CA 3.053 58.842 55.803 -0.022 0.000 0.858 228 Q CB -0.539 28.168 28.738 -0.052 0.000 0.905 228 Q HN -0.583 7.635 8.270 -0.087 0.000 0.420 229 R N -2.319 118.070 120.500 -0.184 0.000 2.115 229 R HA -0.330 nan 4.340 nan 0.000 0.230 229 R C 1.462 177.553 176.300 -0.348 0.000 1.111 229 R CA 2.675 58.636 56.100 -0.232 0.000 0.976 229 R CB -0.061 30.066 30.300 -0.289 0.000 0.870 229 R HN -0.238 7.813 8.270 -0.213 0.090 0.445 230 K N -3.635 116.430 120.400 -0.558 0.000 2.296 230 K HA -0.045 nan 4.320 nan 0.000 0.200 230 K C 1.647 178.041 176.600 -0.343 0.000 1.048 230 K CA 1.878 57.769 56.287 -0.659 0.000 0.966 230 K CB -0.009 31.846 32.500 -1.074 0.000 0.754 230 K HN -0.349 7.407 8.250 -0.613 0.126 0.466 231 K N -1.537 118.718 120.400 -0.242 0.000 2.166 231 K HA -0.066 nan 4.320 nan 0.000 0.201 231 K C 0.974 177.379 176.600 -0.324 0.000 1.052 231 K CA 2.642 58.801 56.287 -0.214 0.000 0.969 231 K CB 0.961 33.376 32.500 -0.142 0.000 0.761 231 K HN -0.720 7.263 8.250 -0.232 0.127 0.459 232 F N -0.601 119.285 119.950 -0.106 0.000 2.451 232 F HA 0.352 nan 4.527 nan 0.000 0.367 232 F C -2.325 173.418 175.800 -0.094 0.000 1.100 232 F CA -3.074 54.881 58.000 -0.074 0.000 1.171 232 F CB 0.462 39.425 39.000 -0.062 0.000 1.405 232 F HN -0.339 8.072 8.300 0.186 0.000 0.482 233 P HA 0.184 nan 4.420 nan 0.000 0.265 233 P C -1.212 176.092 177.300 0.006 0.000 1.222 233 P CA -1.595 61.496 63.100 -0.015 0.000 0.767 233 P CB 0.003 31.693 31.700 -0.017 0.000 0.801 234 P HA -0.245 nan 4.420 nan 0.000 0.215 234 P C 0.458 177.755 177.300 -0.004 0.000 1.157 234 P CA 2.524 65.619 63.100 -0.009 0.000 0.868 234 P CB 0.158 31.843 31.700 -0.024 0.000 0.788 235 D N -2.259 118.136 120.400 -0.008 0.000 2.400 235 D HA -0.025 nan 4.640 nan 0.000 0.243 235 D C -0.679 175.625 176.300 0.006 0.000 1.184 235 D CA -0.593 53.406 54.000 -0.001 0.000 0.853 235 D CB -1.163 39.636 40.800 -0.002 0.000 0.944 235 D HN 0.124 8.483 8.370 -0.018 0.000 0.501 236 N N -2.404 116.301 118.700 0.009 0.000 2.690 236 N HA -0.367 nan 4.740 nan 0.000 0.249 236 N C -1.009 174.510 175.510 0.016 0.000 1.125 236 N CA 0.605 53.663 53.050 0.015 0.000 0.794 236 N CB -0.290 38.205 38.487 0.014 0.000 1.152 236 N HN -0.420 7.852 8.380 0.010 0.114 0.571 237 S N -0.551 115.160 115.700 0.018 0.000 2.576 237 S HA 0.114 nan 4.470 nan 0.000 0.272 237 S C -1.000 173.623 174.600 0.039 0.000 1.352 237 S CA 0.360 58.578 58.200 0.030 0.000 1.021 237 S CB 0.927 64.150 63.200 0.039 0.000 0.887 237 S HN -0.283 7.922 8.310 0.013 0.112 0.542 238 A N 1.606 124.454 122.820 0.047 0.000 2.520 238 A HA -0.014 nan 4.320 nan 0.000 0.245 238 A C -1.701 175.944 177.584 0.101 0.000 1.072 238 A CA -0.914 51.153 52.037 0.051 0.000 0.761 238 A CB -1.145 17.877 19.000 0.036 0.000 1.004 238 A HN 0.065 8.241 8.150 0.043 0.000 0.499 239 P HA 0.003 nan 4.420 nan 0.000 0.271 239 P C -1.490 175.974 177.300 0.275 0.000 1.233 239 P CA -0.291 62.885 63.100 0.126 0.000 0.789 239 P CB 0.506 32.212 31.700 0.010 0.000 0.951 240 Y N -0.433 119.891 120.300 0.039 0.000 2.307 240 Y HA 0.024 nan 4.550 nan 0.000 0.324 240 Y C 0.932 176.956 175.900 0.206 0.000 1.238 240 Y CA -0.249 57.941 58.100 0.150 0.000 1.280 240 Y CB 1.069 39.677 38.460 0.247 0.000 1.248 240 Y HN 0.005 8.485 8.280 0.334 0.000 0.508 241 G N 0.092 109.022 108.800 0.217 0.000 2.476 241 G HA2 0.136 nan 3.960 nan 0.000 0.269 241 G HA3 0.136 nan 3.960 nan 0.000 0.269 241 G C -2.534 172.379 174.900 0.022 0.000 1.195 241 G CA -0.667 44.499 45.100 0.111 0.000 0.843 241 G HN 0.502 8.847 8.290 0.092 0.000 0.545 242 A N 2.115 124.851 122.820 -0.140 0.000 2.318 242 A HA 0.829 nan 4.320 nan 0.000 0.324 242 A C -1.314 176.159 177.584 -0.185 0.000 1.170 242 A CA -0.710 51.057 52.037 -0.451 0.000 0.810 242 A CB 1.709 20.409 19.000 -0.500 0.000 1.198 242 A HN 0.130 8.244 8.150 -0.060 0.000 0.484 243 R N 3.469 123.897 120.500 -0.121 0.000 2.564 243 R HA 0.249 nan 4.340 nan 0.000 0.284 243 R C -2.332 174.050 176.300 0.137 0.000 1.031 243 R CA -0.984 55.120 56.100 0.007 0.000 0.904 243 R CB 3.693 34.002 30.300 0.014 0.000 1.199 243 R HN 0.083 8.248 8.270 -0.174 0.000 0.443 244 Y N 2.326 122.627 120.300 0.002 0.000 2.379 244 Y HA 0.063 nan 4.550 nan 0.000 0.342 244 Y C -1.199 174.738 175.900 0.062 0.000 1.126 244 Y CA -0.253 57.887 58.100 0.066 0.000 1.310 244 Y CB 0.397 38.891 38.460 0.056 0.000 1.115 244 Y HN -0.273 8.093 8.280 0.143 0.000 0.505 245 V N 6.188 126.007 119.914 -0.158 0.000 2.407 245 V HA -0.176 nan 4.120 nan 0.000 0.248 245 V C 0.464 176.415 176.094 -0.238 0.000 1.055 245 V CA 2.117 64.328 62.300 -0.148 0.000 1.049 245 V CB 0.060 31.807 31.823 -0.127 0.000 0.662 245 V HN 0.529 8.922 8.190 -0.121 -0.275 0.455 246 G N -1.414 107.040 108.800 -0.576 0.000 2.131 246 G HA2 -0.356 nan 3.960 nan 0.000 0.201 246 G HA3 -0.356 nan 3.960 nan 0.000 0.201 246 G C -1.376 173.426 174.900 -0.163 0.000 1.000 246 G CA -0.184 44.693 45.100 -0.372 0.000 0.680 246 G HN -0.322 7.652 8.290 -0.914 -0.233 0.514 247 S N -0.947 114.630 115.700 -0.205 0.000 2.720 247 S HA 0.354 nan 4.470 nan 0.000 0.278 247 S C -0.146 174.332 174.600 -0.204 0.000 1.172 247 S CA -1.770 56.354 58.200 -0.127 0.000 1.019 247 S CB 1.808 64.947 63.200 -0.102 0.000 1.049 247 S HN -0.806 7.534 8.310 -0.313 -0.218 0.483 248 M N 8.198 127.693 119.600 -0.175 0.000 2.108 248 M HA -0.337 nan 4.480 nan 0.000 0.261 248 M C 0.413 176.457 176.300 -0.427 0.000 1.066 248 M CA 4.288 59.394 55.300 -0.323 0.000 1.107 248 M CB 0.094 32.590 32.600 -0.173 0.000 1.356 248 M HN 0.721 8.957 8.290 -0.090 0.000 0.406 249 V N -2.007 117.706 119.914 -0.335 0.000 2.358 249 V HA -0.421 nan 4.120 nan 0.000 0.246 249 V C 1.555 177.440 176.094 -0.348 0.000 1.047 249 V CA 4.102 66.134 62.300 -0.446 0.000 1.035 249 V CB -1.539 30.088 31.823 -0.326 0.000 0.658 249 V HN 0.178 8.228 8.190 -0.234 0.000 0.452 250 A N -0.719 121.965 122.820 -0.227 0.000 1.898 250 A HA -0.313 nan 4.320 nan 0.000 0.216 250 A C 1.907 179.400 177.584 -0.152 0.000 1.181 250 A CA 3.366 55.323 52.037 -0.132 0.000 0.620 250 A CB -0.853 18.085 19.000 -0.104 0.000 0.819 250 A HN -0.344 7.675 8.150 -0.217 0.000 0.442 251 D N -0.843 119.391 120.400 -0.276 0.000 2.097 251 D HA -0.206 nan 4.640 nan 0.000 0.197 251 D C 2.625 178.725 176.300 -0.334 0.000 0.984 251 D CA 3.935 57.760 54.000 -0.292 0.000 0.826 251 D CB 0.007 40.537 40.800 -0.450 0.000 0.973 251 D HN -0.247 7.926 8.370 -0.328 0.000 0.460 252 V N 0.574 120.177 119.914 -0.519 0.000 2.343 252 V HA -0.400 nan 4.120 nan 0.000 0.247 252 V C 1.791 177.782 176.094 -0.172 0.000 1.051 252 V CA 4.633 66.716 62.300 -0.362 0.000 1.036 252 V CB -0.610 30.941 31.823 -0.453 0.000 0.654 252 V HN 0.399 8.194 8.190 -0.659 0.000 0.451 253 H N 0.032 118.962 119.070 -0.232 0.000 2.353 253 H HA -0.342 nan 4.556 nan 0.000 0.300 253 H C 1.796 177.135 175.328 0.018 0.000 1.090 253 H CA 3.932 59.969 56.048 -0.018 0.000 1.327 253 H CB 0.097 29.875 29.762 0.028 0.000 1.383 253 H HN 0.191 8.251 8.280 -0.185 0.109 0.508 254 R N -1.520 118.943 120.500 -0.063 0.000 2.081 254 R HA -0.363 nan 4.340 nan 0.000 0.235 254 R C 2.142 178.445 176.300 0.004 0.000 1.131 254 R CA 3.942 60.017 56.100 -0.042 0.000 0.960 254 R CB -0.074 30.223 30.300 -0.004 0.000 0.856 254 R HN -0.140 8.123 8.270 -0.013 0.000 0.436 255 T N 2.232 116.794 114.554 0.013 0.000 2.759 255 T HA -0.262 nan 4.350 nan 0.000 0.269 255 T C 2.575 177.286 174.700 0.019 0.000 1.042 255 T CA 4.488 66.625 62.100 0.061 0.000 1.140 255 T CB -0.691 68.229 68.868 0.087 0.000 0.864 255 T HN -0.199 8.031 8.240 -0.017 0.000 0.455 256 L N 1.200 122.399 121.223 -0.041 0.000 2.005 256 L HA -0.225 nan 4.340 nan 0.000 0.207 256 L C 1.112 177.937 176.870 -0.075 0.000 1.072 256 L CA 3.143 57.952 54.840 -0.051 0.000 0.744 256 L CB -0.074 41.956 42.059 -0.048 0.000 0.895 256 L HN -0.178 7.909 8.230 -0.070 0.100 0.433 257 V N -2.185 117.645 119.914 -0.140 0.000 2.379 257 V HA -0.278 nan 4.120 nan 0.000 0.245 257 V C 2.029 178.149 176.094 0.044 0.000 1.044 257 V CA 3.736 65.988 62.300 -0.080 0.000 1.036 257 V CB -0.165 31.568 31.823 -0.150 0.000 0.664 257 V HN -0.361 7.686 8.190 -0.239 0.000 0.453 258 Y N -2.187 118.066 120.300 -0.078 0.000 2.458 258 Y HA 0.024 nan 4.550 nan 0.000 0.254 258 Y C -0.292 175.587 175.900 -0.034 0.000 1.120 258 Y CA -0.036 58.035 58.100 -0.049 0.000 1.282 258 Y CB 2.883 41.317 38.460 -0.044 0.000 1.109 258 Y HN 0.080 8.438 8.280 0.130 0.000 0.526 259 G N -1.824 106.962 108.800 -0.023 0.000 2.733 259 G HA2 -0.359 nan 3.960 nan 0.000 0.686 259 G HA3 -0.359 nan 3.960 nan 0.000 0.686 259 G C -1.451 173.468 174.900 0.032 0.000 1.373 259 G CA -0.175 44.901 45.100 -0.041 0.000 0.838 259 G HN -0.589 7.625 8.290 0.032 0.095 0.588 260 G N -1.445 107.403 108.800 0.080 0.000 2.302 260 G HA2 -0.021 nan 3.960 nan 0.000 0.276 260 G HA3 -0.021 nan 3.960 nan 0.000 0.276 260 G C -3.095 171.936 174.900 0.219 0.000 1.316 260 G CA -0.254 44.949 45.100 0.170 0.000 0.988 260 G HN -0.037 8.296 8.290 0.070 0.000 0.479 261 I N -0.604 120.138 120.570 0.286 0.000 2.619 261 I HA 0.972 nan 4.170 nan 0.000 0.292 261 I C -2.924 173.371 176.117 0.296 0.000 1.100 261 I CA -2.544 58.910 61.300 0.257 0.000 1.043 261 I CB 3.623 41.775 38.000 0.253 0.000 1.239 261 I HN 0.040 8.448 8.210 0.330 0.000 0.420 262 F N 9.322 129.349 119.950 0.129 0.000 2.482 262 F HA 0.804 nan 4.527 nan 0.000 0.331 262 F C -2.721 173.150 175.800 0.118 0.000 1.115 262 F CA -2.352 55.733 58.000 0.140 0.000 0.955 262 F CB 3.917 42.986 39.000 0.115 0.000 1.136 262 F HN 0.719 9.197 8.300 0.297 0.000 0.452 263 M N 7.187 126.341 119.600 -0.744 0.000 2.327 263 M HA 0.432 nan 4.480 nan 0.000 0.298 263 M C -2.443 173.486 176.300 -0.618 0.000 1.065 263 M CA -0.520 54.454 55.300 -0.544 0.000 0.916 263 M CB 3.662 36.069 32.600 -0.322 0.000 1.630 263 M HN 0.407 8.237 8.290 -0.767 0.000 0.442 264 Y N 3.827 123.887 120.300 -0.400 0.000 2.563 264 Y HA 0.441 nan 4.550 nan 0.000 0.351 264 Y C -3.179 172.668 175.900 -0.088 0.000 1.087 264 Y CA -2.592 55.406 58.100 -0.170 0.000 1.272 264 Y CB 2.396 40.847 38.460 -0.014 0.000 1.095 264 Y HN 0.891 9.078 8.280 -0.155 0.000 0.620 265 P HA 0.173 nan 4.420 nan 0.000 0.306 265 P C -2.096 175.278 177.300 0.124 0.000 1.309 265 P CA -1.642 61.488 63.100 0.050 0.000 0.759 265 P CB 1.575 33.254 31.700 -0.035 0.000 1.314 266 A N -1.487 121.389 122.820 0.093 0.000 2.484 266 A HA -0.141 nan 4.320 nan 0.000 0.268 266 A C -0.082 177.554 177.584 0.087 0.000 1.114 266 A CA 0.529 52.619 52.037 0.089 0.000 0.780 266 A CB -0.320 18.717 19.000 0.062 0.000 1.061 266 A HN 0.234 8.427 8.150 0.071 0.000 0.505 267 N N 2.709 121.430 118.700 0.036 0.000 2.558 267 N HA 0.005 nan 4.740 nan 0.000 0.281 267 N C 0.495 175.963 175.510 -0.070 0.000 1.219 267 N CA -1.740 51.281 53.050 -0.049 0.000 0.942 267 N CB -0.273 37.977 38.487 -0.395 0.000 1.241 267 N HN -0.149 8.259 8.380 0.047 0.000 0.511 268 K N -2.284 118.113 120.400 -0.005 0.000 9.800 268 K HA -0.571 nan 4.320 nan 0.000 0.507 268 K C 0.669 177.259 176.600 -0.016 0.000 0.439 268 K CA 2.968 59.253 56.287 -0.004 0.000 1.867 268 K CB -1.856 30.643 32.500 -0.002 0.000 0.862 268 K HN 0.167 8.339 8.250 0.029 0.095 1.107 269 K N 0.395 120.772 120.400 -0.039 0.000 2.127 269 K HA -0.253 nan 4.320 nan 0.000 0.208 269 K C 0.373 176.962 176.600 -0.020 0.000 1.047 269 K CA 2.147 58.417 56.287 -0.028 0.000 0.927 269 K CB 0.338 32.813 32.500 -0.042 0.000 0.716 269 K HN 0.087 8.269 8.250 -0.058 0.033 0.450 270 S N -0.845 114.838 115.700 -0.029 0.000 2.505 270 S HA 0.475 nan 4.470 nan 0.000 0.280 270 S C -1.177 173.431 174.600 0.014 0.000 1.197 270 S CA -2.480 55.721 58.200 0.001 0.000 1.138 270 S CB 0.472 63.686 63.200 0.024 0.000 1.010 270 S HN -0.197 8.400 8.310 -0.066 -0.327 0.480 271 P HA 0.017 nan 4.420 nan 0.000 0.233 271 P C -0.827 176.485 177.300 0.020 0.000 1.167 271 P CA 1.293 64.404 63.100 0.018 0.000 0.770 271 P CB 0.162 31.870 31.700 0.014 0.000 0.837 272 K N -3.606 116.803 120.400 0.015 0.000 2.399 272 K HA 0.145 nan 4.320 nan 0.000 0.204 272 K C -0.075 176.532 176.600 0.011 0.000 1.023 272 K CA -0.647 55.645 56.287 0.008 0.000 1.127 272 K CB -0.312 32.187 32.500 -0.002 0.000 0.856 272 K HN -0.355 7.861 8.250 0.012 0.041 0.514 273 G N -1.009 107.812 108.800 0.036 0.000 2.795 273 G HA2 -0.428 nan 3.960 nan 0.000 0.664 273 G HA3 -0.428 nan 3.960 nan 0.000 0.664 273 G C -1.136 173.746 174.900 -0.030 0.000 1.381 273 G CA 0.046 45.180 45.100 0.056 0.000 0.853 273 G HN -0.753 7.390 8.290 0.044 0.173 0.545 274 K N 0.335 120.626 120.400 -0.181 0.000 2.214 274 K HA 0.062 nan 4.320 nan 0.000 0.201 274 K C 0.048 176.512 176.600 -0.226 0.000 1.049 274 K CA 0.678 56.807 56.287 -0.263 0.000 0.978 274 K CB 0.845 33.021 32.500 -0.539 0.000 0.842 274 K HN 0.237 8.339 8.250 -0.245 0.000 0.474 275 L N 0.096 121.151 121.223 -0.279 0.000 2.367 275 L HA 0.127 nan 4.340 nan 0.000 0.275 275 L C -0.756 176.039 176.870 -0.127 0.000 1.129 275 L CA -0.505 54.233 54.840 -0.169 0.000 0.839 275 L CB -0.036 41.940 42.059 -0.138 0.000 1.133 275 L HN -0.407 7.641 8.230 -0.303 0.000 0.453 276 R N 2.283 122.699 120.500 -0.141 0.000 2.491 276 R HA 0.029 nan 4.340 nan 0.000 0.283 276 R C 0.757 176.859 176.300 -0.329 0.000 1.072 276 R CA -0.059 55.882 56.100 -0.266 0.000 1.048 276 R CB -0.227 29.817 30.300 -0.427 0.000 0.983 276 R HN 0.116 8.639 8.270 -0.091 -0.308 0.450 277 L N 5.770 126.825 121.223 -0.280 0.000 2.005 277 L HA -0.181 nan 4.340 nan 0.000 0.207 277 L C 0.541 177.283 176.870 -0.212 0.000 1.072 277 L CA 3.633 58.359 54.840 -0.191 0.000 0.744 277 L CB 0.192 42.178 42.059 -0.121 0.000 0.895 277 L HN 0.768 8.741 8.230 -0.251 0.107 0.433 278 L N -4.005 117.033 121.223 -0.309 0.000 2.156 278 L HA -0.307 nan 4.340 nan 0.000 0.208 278 L C 0.378 177.190 176.870 -0.097 0.000 1.095 278 L CA 2.689 57.439 54.840 -0.151 0.000 0.770 278 L CB 0.191 42.207 42.059 -0.071 0.000 0.914 278 L HN -0.047 7.938 8.230 -0.408 0.000 0.439 279 Y N -11.727 108.574 120.300 0.002 0.000 2.500 279 Y HA 0.140 nan 4.550 nan 0.000 0.246 279 Y C -0.778 175.126 175.900 0.006 0.000 1.146 279 Y CA -1.787 56.316 58.100 0.004 0.000 1.230 279 Y CB 0.157 38.609 38.460 -0.013 0.000 1.214 279 Y HN -0.595 7.059 8.280 -1.044 0.000 0.526 280 E N -0.317 119.868 120.200 -0.025 0.000 2.756 280 E HA 0.093 nan 4.350 nan 0.000 0.192 280 E C 1.408 178.000 176.600 -0.015 0.000 1.022 280 E CA 1.237 57.649 56.400 0.020 0.000 1.224 280 E CB 1.792 31.500 29.700 0.013 0.000 1.252 280 E HN -0.485 7.747 8.360 -0.214 0.000 0.494 281 C N 1.010 120.284 119.300 -0.042 0.000 2.436 281 C HA -0.272 nan 4.460 nan 0.000 0.277 281 C C 1.860 176.854 174.990 0.006 0.000 1.241 281 C CA 4.922 63.936 59.018 -0.007 0.000 1.721 281 C CB -1.163 26.566 27.740 -0.018 0.000 2.043 281 C HN 0.214 8.389 8.230 -0.090 0.000 0.472 282 N N -0.145 118.551 118.700 -0.007 0.000 2.069 282 N HA -0.191 nan 4.740 nan 0.000 0.191 282 N C -0.987 174.537 175.510 0.022 0.000 1.031 282 N CA 4.622 57.684 53.050 0.019 0.000 0.852 282 N CB -1.535 36.962 38.487 0.017 0.000 1.018 282 N HN 0.194 8.553 8.380 -0.036 0.000 0.423 283 P HA -0.224 nan 4.420 nan 0.000 0.215 283 P C 1.321 178.646 177.300 0.041 0.000 1.157 283 P CA 2.982 66.058 63.100 -0.040 0.000 0.868 283 P CB -0.145 31.498 31.700 -0.095 0.000 0.788 284 M N -3.497 116.124 119.600 0.035 0.000 2.159 284 M HA -0.309 nan 4.480 nan 0.000 0.263 284 M C 2.207 178.548 176.300 0.068 0.000 1.063 284 M CA 1.765 57.092 55.300 0.046 0.000 1.110 284 M CB -1.386 31.209 32.600 -0.008 0.000 1.374 284 M HN -0.762 7.536 8.290 0.013 0.000 0.411 285 A N -0.602 122.259 122.820 0.069 0.000 1.930 285 A HA -0.254 nan 4.320 nan 0.000 0.217 285 A C 1.774 179.401 177.584 0.071 0.000 1.175 285 A CA 3.037 55.113 52.037 0.065 0.000 0.627 285 A CB -1.004 18.033 19.000 0.061 0.000 0.815 285 A HN 0.252 8.437 8.150 0.059 0.000 0.443 286 Y N -0.498 119.793 120.300 -0.015 0.000 2.181 286 Y HA -0.491 nan 4.550 nan 0.000 0.288 286 Y C 1.928 177.819 175.900 -0.015 0.000 1.146 286 Y CA 4.417 62.504 58.100 -0.022 0.000 1.164 286 Y CB 0.327 38.755 38.460 -0.054 0.000 0.982 286 Y HN -0.135 8.266 8.280 0.202 0.000 0.515 287 V N 0.154 120.139 119.914 0.118 0.000 2.255 287 V HA -0.573 nan 4.120 nan 0.000 0.247 287 V C 2.290 178.383 176.094 -0.002 0.000 1.051 287 V CA 4.788 67.126 62.300 0.063 0.000 1.018 287 V CB -0.883 31.021 31.823 0.135 0.000 0.641 287 V HN 0.106 8.400 8.190 0.173 0.000 0.445 288 M N -2.087 117.523 119.600 0.017 0.000 2.073 288 M HA -0.467 nan 4.480 nan 0.000 0.258 288 M C 2.533 178.810 176.300 -0.039 0.000 1.070 288 M CA 2.573 57.875 55.300 0.003 0.000 1.103 288 M CB -1.506 31.108 32.600 0.023 0.000 1.321 288 M HN -0.075 8.242 8.290 0.045 0.000 0.405 289 E N -0.571 119.584 120.200 -0.075 0.000 2.077 289 E HA -0.350 nan 4.350 nan 0.000 0.193 289 E C 3.002 179.517 176.600 -0.142 0.000 0.989 289 E CA 3.137 59.474 56.400 -0.105 0.000 0.800 289 E CB -0.313 29.308 29.700 -0.131 0.000 0.746 289 E HN -0.015 8.304 8.360 -0.069 0.000 0.452 290 K N -2.331 117.939 120.400 -0.217 0.000 2.280 290 K HA -0.178 nan 4.320 nan 0.000 0.202 290 K C 0.879 177.423 176.600 -0.093 0.000 1.047 290 K CA 1.805 57.978 56.287 -0.190 0.000 0.942 290 K CB -0.339 32.012 32.500 -0.247 0.000 0.739 290 K HN 0.006 8.094 8.250 -0.270 0.000 0.457 291 A N -5.099 117.680 122.820 -0.067 0.000 2.308 291 A HA 0.249 nan 4.320 nan 0.000 0.217 291 A C -0.268 177.297 177.584 -0.033 0.000 1.216 291 A CA -0.268 51.745 52.037 -0.039 0.000 0.864 291 A CB 0.387 19.373 19.000 -0.024 0.000 0.902 291 A HN -0.550 7.416 8.150 -0.071 0.142 0.499 292 G N -3.798 104.980 108.800 -0.038 0.000 2.159 292 G HA2 -0.293 nan 3.960 nan 0.000 0.227 292 G HA3 -0.293 nan 3.960 nan 0.000 0.227 292 G C -0.170 174.720 174.900 -0.016 0.000 0.986 292 G CA -0.346 44.738 45.100 -0.027 0.000 0.651 292 G HN -0.129 7.945 8.290 -0.053 0.184 0.523 293 G N 0.494 109.287 108.800 -0.013 0.000 2.568 293 G HA2 0.746 nan 3.960 nan 0.000 0.293 293 G HA3 0.746 nan 3.960 nan 0.000 0.293 293 G C -1.941 172.958 174.900 -0.001 0.000 1.347 293 G CA -0.951 44.151 45.100 0.003 0.000 1.039 293 G HN -0.233 7.946 8.290 -0.021 0.098 0.523 294 L N -2.182 119.048 121.223 0.010 0.000 2.371 294 L HA 0.527 nan 4.340 nan 0.000 0.262 294 L C -2.057 174.821 176.870 0.013 0.000 1.006 294 L CA -1.701 53.141 54.840 0.004 0.000 0.818 294 L CB 4.551 46.611 42.059 0.001 0.000 1.354 294 L HN -0.236 8.007 8.230 0.022 0.000 0.415 295 A N -0.807 122.017 122.820 0.006 0.000 2.375 295 A HA 0.742 nan 4.320 nan 0.000 0.295 295 A C -2.106 175.473 177.584 -0.009 0.000 1.066 295 A CA -0.684 51.362 52.037 0.014 0.000 0.722 295 A CB 2.638 21.655 19.000 0.029 0.000 1.206 295 A HN 0.375 8.524 8.150 -0.002 0.000 0.435 296 T N 4.209 118.745 114.554 -0.029 0.000 2.883 296 T HA 0.613 nan 4.350 nan 0.000 0.301 296 T C -0.068 174.580 174.700 -0.087 0.000 1.158 296 T CA -1.612 60.448 62.100 -0.066 0.000 1.007 296 T CB 3.287 72.096 68.868 -0.098 0.000 1.186 296 T HN 0.525 8.752 8.240 -0.022 0.000 0.499 297 T N 0.888 115.373 114.554 -0.114 0.000 3.081 297 T HA 0.295 nan 4.350 nan 0.000 0.255 297 T C 1.270 175.816 174.700 -0.257 0.000 1.113 297 T CA -0.333 61.689 62.100 -0.130 0.000 1.082 297 T CB 0.461 69.267 68.868 -0.104 0.000 0.939 297 T HN 0.591 8.766 8.240 -0.109 0.000 0.506 298 G N 0.569 109.146 108.800 -0.373 0.000 2.213 298 G HA2 -0.284 nan 3.960 nan 0.000 0.236 298 G HA3 -0.284 nan 3.960 nan 0.000 0.236 298 G C -0.414 174.078 174.900 -0.680 0.000 0.991 298 G CA 0.964 45.570 45.100 -0.822 0.000 0.629 298 G HN 0.109 8.169 8.290 -0.268 0.069 0.517 299 K N -0.816 119.376 120.400 -0.345 0.000 2.504 299 K HA 0.187 nan 4.320 nan 0.000 0.203 299 K C -1.080 175.444 176.600 -0.126 0.000 1.350 299 K CA 0.498 56.661 56.287 -0.207 0.000 0.953 299 K CB 2.273 34.687 32.500 -0.143 0.000 1.243 299 K HN -0.233 7.770 8.250 -0.275 0.082 0.534 300 E N -2.532 117.601 120.200 -0.111 0.000 2.445 300 E HA 0.222 nan 4.350 nan 0.000 0.279 300 E C -2.646 173.916 176.600 -0.062 0.000 1.018 300 E CA -1.915 54.443 56.400 -0.069 0.000 0.816 300 E CB 3.628 33.300 29.700 -0.047 0.000 1.356 300 E HN -0.074 8.208 8.360 -0.130 0.000 0.462 301 A N -0.616 122.180 122.820 -0.039 0.000 2.454 301 A HA 0.199 nan 4.320 nan 0.000 0.260 301 A C 1.391 178.966 177.584 -0.014 0.000 1.106 301 A CA 0.111 52.132 52.037 -0.025 0.000 0.780 301 A CB 0.140 19.133 19.000 -0.012 0.000 1.044 301 A HN 0.464 8.595 8.150 -0.032 0.000 0.498 302 V N -0.187 119.721 119.914 -0.009 0.000 2.594 302 V HA -0.307 nan 4.120 nan 0.000 0.253 302 V C 1.252 177.358 176.094 0.021 0.000 1.069 302 V CA 2.656 64.956 62.300 0.000 0.000 1.082 302 V CB -0.685 31.141 31.823 0.005 0.000 0.680 302 V HN -0.060 8.124 8.190 -0.011 0.000 0.469 303 L N -2.027 119.217 121.223 0.035 0.000 2.362 303 L HA -0.244 nan 4.340 nan 0.000 0.219 303 L C 0.952 177.858 176.870 0.059 0.000 1.134 303 L CA 2.226 57.104 54.840 0.064 0.000 0.807 303 L CB -0.850 41.256 42.059 0.078 0.000 0.927 303 L HN -0.251 7.978 8.230 0.027 0.017 0.447 304 D N -2.756 117.664 120.400 0.033 0.000 2.363 304 D HA 0.077 nan 4.640 nan 0.000 0.214 304 D C -0.212 176.097 176.300 0.014 0.000 1.093 304 D CA 0.351 54.367 54.000 0.026 0.000 0.837 304 D CB 0.412 41.221 40.800 0.015 0.000 0.948 304 D HN -0.506 7.717 8.370 0.021 0.160 0.507 305 I N 1.688 122.264 120.570 0.011 0.000 2.496 305 I HA -0.208 nan 4.170 nan 0.000 0.285 305 I C -1.103 175.016 176.117 0.002 0.000 1.080 305 I CA 0.660 61.960 61.300 0.000 0.000 1.404 305 I CB 0.738 38.734 38.000 -0.007 0.000 1.403 305 I HN -0.709 7.347 8.210 0.018 0.165 0.539 306 V N 7.857 127.767 119.914 -0.007 0.000 2.385 306 V HA 0.120 nan 4.120 nan 0.000 0.269 306 V C -1.860 174.221 176.094 -0.021 0.000 1.043 306 V CA -3.382 58.909 62.300 -0.014 0.000 0.906 306 V CB -0.560 31.253 31.823 -0.016 0.000 0.995 306 V HN 0.220 8.405 8.190 -0.008 0.000 0.467 307 P HA 0.155 nan 4.420 nan 0.000 0.275 307 P C -1.070 176.209 177.300 -0.035 0.000 1.227 307 P CA -0.398 62.681 63.100 -0.034 0.000 0.781 307 P CB 0.923 32.599 31.700 -0.040 0.000 0.906 308 T N -2.844 111.692 114.554 -0.029 0.000 2.975 308 T HA 0.108 nan 4.350 nan 0.000 0.257 308 T C -0.083 174.604 174.700 -0.022 0.000 1.003 308 T CA -0.449 61.637 62.100 -0.024 0.000 0.932 308 T CB 0.793 69.652 68.868 -0.016 0.000 1.087 308 T HN 0.541 9.104 8.240 -0.027 -0.339 0.512 309 D N 0.692 121.077 120.400 -0.026 0.000 2.879 309 D HA 0.342 nan 4.640 nan 0.000 0.236 309 D C 0.339 176.605 176.300 -0.057 0.000 1.171 309 D CA -1.012 52.976 54.000 -0.021 0.000 0.868 309 D CB 2.771 43.576 40.800 0.008 0.000 1.598 309 D HN -0.836 7.688 8.370 -0.032 -0.173 0.497 310 I N 0.095 120.604 120.570 -0.102 0.000 2.700 310 I HA -0.178 nan 4.170 nan 0.000 0.261 310 I C -0.089 175.836 176.117 -0.319 0.000 1.219 310 I CA 2.014 63.193 61.300 -0.202 0.000 1.463 310 I CB 0.098 37.945 38.000 -0.255 0.000 1.092 310 I HN 0.652 8.814 8.210 -0.081 0.000 0.452 311 H N -2.505 116.583 119.070 0.030 0.000 2.486 311 H HA 0.208 nan 4.556 nan 0.000 0.284 311 H C -0.383 174.921 175.328 -0.039 0.000 1.103 311 H CA -1.342 54.725 56.048 0.032 0.000 1.089 311 H CB -0.969 28.840 29.762 0.078 0.000 1.603 311 H HN -0.937 7.476 8.280 -0.027 -0.149 0.557 312 Q N 2.013 121.803 119.800 -0.017 0.000 2.361 312 Q HA -0.103 nan 4.340 nan 0.000 0.276 312 Q C -0.907 175.052 176.000 -0.068 0.000 1.022 312 Q CA 0.597 56.380 55.803 -0.032 0.000 0.898 312 Q CB 1.255 29.966 28.738 -0.045 0.000 1.246 312 Q HN -0.547 7.617 8.270 -0.058 0.072 0.410 313 R N 3.540 124.012 120.500 -0.048 0.000 2.674 313 R HA 0.712 nan 4.340 nan 0.000 0.266 313 R C -1.185 175.084 176.300 -0.051 0.000 1.016 313 R CA -1.032 55.030 56.100 -0.063 0.000 1.062 313 R CB 1.608 31.880 30.300 -0.047 0.000 1.142 313 R HN 0.213 8.467 8.270 -0.027 0.000 0.517 314 A N 0.247 123.036 122.820 -0.051 0.000 2.539 314 A HA 0.521 nan 4.320 nan 0.000 0.296 314 A C -3.464 174.111 177.584 -0.014 0.000 1.073 314 A CA -2.653 49.365 52.037 -0.032 0.000 0.700 314 A CB 2.106 21.086 19.000 -0.034 0.000 1.296 314 A HN 0.455 8.568 8.150 -0.063 0.000 0.405 315 P HA 0.368 nan 4.420 nan 0.000 0.277 315 P C -1.754 175.556 177.300 0.016 0.000 1.240 315 P CA -0.767 62.350 63.100 0.029 0.000 0.798 315 P CB 0.873 32.584 31.700 0.018 0.000 0.979 316 I N 1.531 122.129 120.570 0.047 0.000 2.619 316 I HA 0.374 nan 4.170 nan 0.000 0.292 316 I C -2.284 173.846 176.117 0.022 0.000 1.100 316 I CA -1.062 60.267 61.300 0.048 0.000 1.043 316 I CB 4.644 42.708 38.000 0.107 0.000 1.239 316 I HN 0.225 8.377 8.210 0.084 0.108 0.420 317 I N 8.518 129.087 120.570 -0.001 0.000 2.500 317 I HA 0.703 nan 4.170 nan 0.000 0.286 317 I C -2.241 173.893 176.117 0.028 0.000 1.063 317 I CA -0.676 60.605 61.300 -0.031 0.000 1.062 317 I CB 2.294 40.240 38.000 -0.091 0.000 1.223 317 I HN 0.585 8.794 8.210 -0.002 0.000 0.435 318 L N 2.899 124.184 121.223 0.104 0.000 2.415 318 L HA 0.984 nan 4.340 nan 0.000 0.256 318 L C -1.578 175.372 176.870 0.134 0.000 1.010 318 L CA -1.892 53.016 54.840 0.112 0.000 0.826 318 L CB 3.049 45.190 42.059 0.138 0.000 1.405 318 L HN 0.751 9.068 8.230 0.145 0.000 0.410 319 G N -2.618 106.240 108.800 0.098 0.000 2.339 319 G HA2 -0.078 nan 3.960 nan 0.000 0.275 319 G HA3 -0.078 nan 3.960 nan 0.000 0.275 319 G C -1.769 173.173 174.900 0.071 0.000 1.323 319 G CA 0.271 45.433 45.100 0.102 0.000 0.927 319 G HN -0.145 8.187 8.290 0.070 0.000 0.486 320 S N 2.069 117.814 115.700 0.074 0.000 2.573 320 S HA 0.006 nan 4.470 nan 0.000 0.297 320 S C -0.333 174.300 174.600 0.055 0.000 1.280 320 S CA 0.454 58.687 58.200 0.055 0.000 1.061 320 S CB -0.601 62.635 63.200 0.060 0.000 0.812 320 S HN -0.084 8.281 8.310 0.093 0.000 0.500 321 P HA -0.202 nan 4.420 nan 0.000 0.214 321 P C 1.565 178.891 177.300 0.043 0.000 1.163 321 P CA 2.668 65.786 63.100 0.030 0.000 0.883 321 P CB 0.299 32.009 31.700 0.017 0.000 0.788 322 E N -1.791 118.440 120.200 0.052 0.000 2.085 322 E HA -0.406 nan 4.350 nan 0.000 0.194 322 E C 2.453 179.111 176.600 0.096 0.000 0.994 322 E CA 3.671 60.110 56.400 0.066 0.000 0.801 322 E CB -0.580 29.160 29.700 0.066 0.000 0.743 322 E HN -0.290 8.098 8.360 0.047 0.000 0.453 323 D N -0.796 119.680 120.400 0.128 0.000 2.144 323 D HA -0.156 nan 4.640 nan 0.000 0.200 323 D C 2.421 178.787 176.300 0.110 0.000 0.978 323 D CA 3.376 57.488 54.000 0.187 0.000 0.833 323 D CB -0.119 40.837 40.800 0.260 0.000 0.961 323 D HN -0.635 7.792 8.370 0.116 0.013 0.470 324 V N 0.097 120.043 119.914 0.053 0.000 2.591 324 V HA -0.261 nan 4.120 nan 0.000 0.249 324 V C 2.236 178.324 176.094 -0.010 0.000 1.053 324 V CA 4.123 66.416 62.300 -0.011 0.000 1.068 324 V CB -0.783 31.041 31.823 0.001 0.000 0.689 324 V HN -0.113 8.036 8.190 0.065 0.080 0.462 325 T N 2.603 117.170 114.554 0.023 0.000 2.746 325 T HA -0.372 nan 4.350 nan 0.000 0.267 325 T C 1.335 176.062 174.700 0.046 0.000 1.039 325 T CA 5.256 67.374 62.100 0.029 0.000 1.142 325 T CB -0.614 68.274 68.868 0.033 0.000 0.866 325 T HN 0.375 8.637 8.240 0.037 0.000 0.444 326 E N 1.838 122.083 120.200 0.076 0.000 2.085 326 E HA -0.352 nan 4.350 nan 0.000 0.194 326 E C 1.918 178.587 176.600 0.114 0.000 0.994 326 E CA 3.157 59.628 56.400 0.119 0.000 0.801 326 E CB 0.014 29.832 29.700 0.197 0.000 0.743 326 E HN -0.254 8.157 8.360 0.085 0.000 0.453 327 L N -0.467 120.751 121.223 -0.009 0.000 2.093 327 L HA -0.229 nan 4.340 nan 0.000 0.208 327 L C 1.685 178.593 176.870 0.062 0.000 1.085 327 L CA 2.687 57.429 54.840 -0.164 0.000 0.755 327 L CB -0.275 41.461 42.059 -0.538 0.000 0.904 327 L HN -0.640 7.570 8.230 -0.035 0.000 0.435 328 L N -1.711 119.551 121.223 0.066 0.000 2.083 328 L HA -0.534 nan 4.340 nan 0.000 0.209 328 L C 2.168 179.112 176.870 0.124 0.000 1.083 328 L CA 3.475 58.378 54.840 0.104 0.000 0.752 328 L CB -0.650 41.425 42.059 0.027 0.000 0.899 328 L HN -0.150 8.012 8.230 0.014 0.076 0.433 329 E N -0.415 119.837 120.200 0.087 0.000 2.077 329 E HA -0.383 nan 4.350 nan 0.000 0.193 329 E C 2.608 179.266 176.600 0.097 0.000 0.989 329 E CA 3.257 59.706 56.400 0.080 0.000 0.800 329 E CB -0.182 29.556 29.700 0.062 0.000 0.746 329 E HN -0.172 8.231 8.360 0.071 0.000 0.452 330 I N -0.243 120.377 120.570 0.083 0.000 2.361 330 I HA -0.515 nan 4.170 nan 0.000 0.251 330 I C 1.853 177.992 176.117 0.036 0.000 1.133 330 I CA 3.902 65.236 61.300 0.056 0.000 1.413 330 I CB -0.226 37.762 38.000 -0.019 0.000 1.073 330 I HN -0.482 7.777 8.210 0.081 0.000 0.424 331 Y N -1.116 119.188 120.300 0.006 0.000 2.293 331 Y HA -0.503 nan 4.550 nan 0.000 0.291 331 Y C 2.634 178.574 175.900 0.067 0.000 1.137 331 Y CA 4.109 62.212 58.100 0.005 0.000 1.202 331 Y CB -0.508 37.928 38.460 -0.041 0.000 0.990 331 Y HN -0.346 7.944 8.280 0.174 0.095 0.537 332 Q N -1.083 118.836 119.800 0.198 0.000 2.020 332 Q HA -0.307 nan 4.340 nan 0.000 0.202 332 Q C 2.282 178.347 176.000 0.108 0.000 0.982 332 Q CA 2.677 58.556 55.803 0.127 0.000 0.838 332 Q CB -0.019 28.769 28.738 0.083 0.000 0.899 332 Q HN -0.340 7.939 8.270 0.185 0.102 0.423 333 K N -0.848 119.619 120.400 0.112 0.000 2.914 333 K HA -0.162 nan 4.320 nan 0.000 0.246 333 K C -0.479 176.089 176.600 -0.054 0.000 0.949 333 K CA 0.340 56.652 56.287 0.042 0.000 1.136 333 K CB -0.654 31.878 32.500 0.053 0.000 0.976 333 K HN -0.686 7.642 8.250 0.129 0.000 0.473 334 H N 0.088 119.157 119.070 -0.003 0.000 2.538 334 H HA 0.101 nan 4.556 nan 0.000 0.239 334 H C -2.538 172.797 175.328 0.012 0.000 1.401 334 H CA 0.148 56.187 56.048 -0.015 0.000 1.499 334 H CB 0.718 30.445 29.762 -0.058 0.000 1.624 334 H HN -0.389 7.874 8.280 0.139 0.100 0.524 335 A N 0.000 122.819 122.820 -0.001 0.000 2.254 335 A HA 0.000 nan 4.320 nan 0.000 0.244 335 A CA 0.000 52.044 52.037 0.011 0.000 0.836 335 A CB 0.000 19.011 19.000 0.019 0.000 0.831 335 A HN 0.000 8.100 8.150 -0.083 0.000 0.486