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 3n0z_1_B DATA FIRST_RESID 4 DATA SEQUENCE HFVGKYEVEL KFRVMDLTTL HEQLVAQKAT AFTLNNHEKD IYLDANGQDL DATA SEQUENCE AKQQISMVLR EMNPSGIRLW IVKGPGAERC EASNIEDVSK VQSMLATLGY DATA SEQUENCE HPAFTIEKQR SIYFVGKFHI TVDHLTGLGD FAEIAIMTDD ATELDKLKAE DATA SEQUENCE CRDFANTFGL QVDQQEPRSY RQLLGF 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 174.955 175.328 -0.621 0.000 0.993 4 H CA 0.000 55.636 56.048 -0.686 0.000 1.023 4 H CB 0.000 28.910 29.762 -1.421 0.000 1.292 5 F N 2.526 122.437 119.950 -0.064 0.000 2.387 5 F HA 0.441 4.966 4.527 -0.003 0.000 0.332 5 F C -0.068 175.719 175.800 -0.022 0.000 1.174 5 F CA -0.370 57.632 58.000 0.003 0.000 1.257 5 F CB 0.908 39.885 39.000 -0.039 0.000 1.569 5 F HN -0.259 nan 8.300 nan 0.000 0.554 6 V N 1.602 121.560 119.914 0.074 0.000 2.444 6 V HA 0.947 5.065 4.120 -0.003 0.000 0.294 6 V C 0.143 176.240 176.094 0.005 0.000 1.022 6 V CA -0.749 61.561 62.300 0.017 0.000 0.850 6 V CB 1.210 33.011 31.823 -0.036 0.000 0.992 6 V HN 0.735 nan 8.190 nan 0.000 0.426 7 G N 4.157 112.954 108.800 -0.005 0.000 2.345 7 G HA2 0.194 4.152 3.960 -0.003 0.000 0.310 7 G HA3 0.194 4.152 3.960 -0.003 0.000 0.310 7 G C -0.317 174.537 174.900 -0.077 0.000 1.476 7 G CA -0.091 44.997 45.100 -0.021 0.000 0.978 7 G HN 0.801 nan 8.290 nan 0.000 0.656 8 K N -1.146 119.155 120.400 -0.166 0.000 2.358 8 K HA 0.337 4.655 4.320 -0.003 0.000 0.197 8 K C -0.551 175.765 176.600 -0.473 0.000 1.025 8 K CA 0.034 56.121 56.287 -0.334 0.000 1.104 8 K CB 0.464 32.702 32.500 -0.438 0.000 0.855 8 K HN 0.370 nan 8.250 nan 0.000 0.531 9 Y N 1.570 121.850 120.300 -0.034 0.000 2.393 9 Y HA 0.359 4.908 4.550 -0.002 0.000 0.341 9 Y C -0.667 175.220 175.900 -0.021 0.000 0.988 9 Y CA -1.255 56.827 58.100 -0.029 0.000 1.078 9 Y CB 1.945 40.386 38.460 -0.032 0.000 1.203 9 Y HN 0.024 nan 8.280 nan 0.000 0.453 10 E N 2.744 123.032 120.200 0.148 0.000 2.216 10 E HA 0.489 4.837 4.350 -0.003 0.000 0.260 10 E C -1.799 174.849 176.600 0.080 0.000 0.880 10 E CA -0.581 55.876 56.400 0.095 0.000 0.765 10 E CB 1.456 31.209 29.700 0.087 0.000 1.174 10 E HN 0.505 nan 8.360 nan 0.000 0.417 11 V N 4.637 124.583 119.914 0.053 0.000 2.432 11 V HA 0.330 4.448 4.120 -0.003 0.000 0.275 11 V C 0.076 176.207 176.094 0.061 0.000 1.043 11 V CA -0.101 62.225 62.300 0.043 0.000 0.925 11 V CB 1.198 33.033 31.823 0.021 0.000 0.985 11 V HN 0.679 nan 8.190 nan 0.000 0.466 12 E N 4.769 125.006 120.200 0.062 0.000 2.321 12 E HA 0.590 4.938 4.350 -0.003 0.000 0.278 12 E C -1.955 174.674 176.600 0.049 0.000 0.902 12 E CA -0.697 55.750 56.400 0.079 0.000 0.758 12 E CB 2.122 31.863 29.700 0.069 0.000 1.213 12 E HN 0.592 nan 8.360 nan 0.000 0.426 13 L N 3.638 124.909 121.223 0.081 0.000 2.362 13 L HA 0.537 4.875 4.340 -0.003 0.000 0.275 13 L C -0.250 176.596 176.870 -0.040 0.000 0.998 13 L CA -0.822 53.998 54.840 -0.032 0.000 0.820 13 L CB 1.950 44.018 42.059 0.015 0.000 1.270 13 L HN 0.350 nan 8.230 nan 0.000 0.415 14 K N 2.820 123.089 120.400 -0.218 0.000 2.182 14 K HA 0.659 4.977 4.320 -0.003 0.000 0.262 14 K C -1.696 174.754 176.600 -0.251 0.000 0.957 14 K CA -0.407 55.820 56.287 -0.100 0.000 0.842 14 K CB 1.244 33.647 32.500 -0.161 0.000 1.099 14 K HN 0.331 nan 8.250 nan 0.000 0.438 15 F N 1.966 122.014 119.950 0.164 0.000 2.565 15 F HA 0.427 4.952 4.527 -0.003 0.000 0.313 15 F C 0.021 175.948 175.800 0.211 0.000 1.091 15 F CA -1.090 56.999 58.000 0.149 0.000 0.915 15 F CB 1.734 40.784 39.000 0.083 0.000 1.208 15 F HN 0.397 nan 8.300 nan 0.000 0.453 16 R N 0.959 121.630 120.500 0.286 0.000 2.537 16 R HA 0.438 4.776 4.340 -0.003 0.000 0.280 16 R C -1.014 175.300 176.300 0.024 0.000 1.058 16 R CA -0.251 55.838 56.100 -0.019 0.000 1.057 16 R CB 0.461 30.717 30.300 -0.073 0.000 0.973 16 R HN 0.386 nan 8.270 nan 0.000 0.438 17 V N 5.116 124.980 119.914 -0.084 0.000 2.333 17 V HA 0.068 4.186 4.120 -0.003 0.000 0.274 17 V C 0.682 176.747 176.094 -0.048 0.000 1.028 17 V CA -0.270 62.011 62.300 -0.032 0.000 0.851 17 V CB 1.357 33.174 31.823 -0.009 0.000 1.000 17 V HN 0.770 nan 8.190 nan 0.000 0.456 18 M N 1.913 121.497 119.600 -0.026 0.000 2.394 18 M HA 0.194 4.672 4.480 -0.003 0.000 0.266 18 M C 0.608 176.901 176.300 -0.012 0.000 1.098 18 M CA 0.856 56.143 55.300 -0.021 0.000 1.149 18 M CB -0.433 32.161 32.600 -0.011 0.000 1.369 18 M HN 0.621 nan 8.290 nan 0.000 0.450 19 D N 0.540 120.933 120.400 -0.011 0.000 2.405 19 D HA 0.248 4.886 4.640 -0.003 0.000 0.264 19 D C 0.767 177.069 176.300 0.003 0.000 1.240 19 D CA -0.042 53.956 54.000 -0.003 0.000 0.893 19 D CB 0.557 41.350 40.800 -0.011 0.000 1.198 19 D HN 0.037 nan 8.370 nan 0.000 0.514 20 L N 1.089 122.329 121.223 0.027 0.000 2.079 20 L HA -0.174 4.164 4.340 -0.003 0.000 0.210 20 L C 1.941 178.875 176.870 0.106 0.000 1.081 20 L CA 1.275 56.151 54.840 0.060 0.000 0.752 20 L CB -0.165 41.969 42.059 0.125 0.000 0.896 20 L HN 0.355 nan 8.230 nan 0.000 0.433 21 T N -1.188 113.419 114.554 0.089 0.000 2.652 21 T HA -0.214 4.134 4.350 -0.003 0.000 0.267 21 T C 1.805 176.538 174.700 0.055 0.000 1.039 21 T CA 2.071 64.223 62.100 0.085 0.000 1.153 21 T CB -0.303 68.591 68.868 0.044 0.000 0.863 21 T HN 0.382 nan 8.240 nan 0.000 0.428 22 T N 2.393 116.956 114.554 0.015 0.000 2.720 22 T HA -0.072 4.277 4.350 -0.003 0.000 0.268 22 T C 1.893 176.586 174.700 -0.013 0.000 1.037 22 T CA 1.012 63.104 62.100 -0.012 0.000 1.144 22 T CB -0.531 68.319 68.868 -0.031 0.000 0.864 22 T HN 0.120 nan 8.240 nan 0.000 0.444 23 L N 0.850 122.057 121.223 -0.026 0.000 1.989 23 L HA -0.145 4.193 4.340 -0.003 0.000 0.211 23 L C 2.166 178.988 176.870 -0.081 0.000 1.071 23 L CA 1.983 56.793 54.840 -0.051 0.000 0.749 23 L CB -0.883 41.069 42.059 -0.178 0.000 0.890 23 L HN 0.368 nan 8.230 nan 0.000 0.431 24 H N -0.841 118.226 119.070 -0.004 0.000 2.421 24 H HA -0.102 4.452 4.556 -0.003 0.000 0.298 24 H C 2.140 177.450 175.328 -0.031 0.000 1.087 24 H CA 1.567 57.593 56.048 -0.038 0.000 1.330 24 H CB 0.147 29.895 29.762 -0.023 0.000 1.388 24 H HN 0.507 nan 8.280 nan 0.000 0.526 25 E N 0.185 120.432 120.200 0.079 0.000 2.106 25 E HA -0.172 4.176 4.350 -0.003 0.000 0.192 25 E C 2.029 178.616 176.600 -0.021 0.000 0.984 25 E CA 0.676 57.089 56.400 0.022 0.000 0.806 25 E CB 0.154 29.855 29.700 0.001 0.000 0.750 25 E HN 0.434 nan 8.360 nan 0.000 0.458 26 Q N 0.246 120.018 119.800 -0.045 0.000 2.172 26 Q HA -0.056 4.282 4.340 -0.003 0.000 0.200 26 Q C 2.299 178.271 176.000 -0.046 0.000 0.964 26 Q CA 0.739 56.441 55.803 -0.170 0.000 0.855 26 Q CB -0.033 28.477 28.738 -0.379 0.000 0.918 26 Q HN 0.364 nan 8.270 nan 0.000 0.444 27 L N -0.353 120.949 121.223 0.132 0.000 2.083 27 L HA -0.158 4.180 4.340 -0.003 0.000 0.209 27 L C 2.305 179.200 176.870 0.042 0.000 1.083 27 L CA 0.705 55.613 54.840 0.113 0.000 0.752 27 L CB -0.365 41.577 42.059 -0.194 0.000 0.899 27 L HN 0.019 nan 8.230 nan 0.000 0.433 28 V N -0.248 119.679 119.914 0.022 0.000 2.323 28 V HA -0.218 3.901 4.120 -0.003 0.000 0.244 28 V C 2.732 178.834 176.094 0.013 0.000 1.041 28 V CA 1.624 63.939 62.300 0.025 0.000 1.025 28 V CB -0.868 30.968 31.823 0.023 0.000 0.656 28 V HN 0.455 nan 8.190 nan 0.000 0.451 29 A N -0.471 122.336 122.820 -0.021 0.000 1.940 29 A HA -0.272 4.047 4.320 -0.003 0.000 0.219 29 A C 2.049 179.615 177.584 -0.030 0.000 1.176 29 A CA 1.821 53.832 52.037 -0.043 0.000 0.631 29 A CB -0.421 18.523 19.000 -0.093 0.000 0.814 29 A HN 0.667 nan 8.150 nan 0.000 0.446 30 Q N -1.147 118.638 119.800 -0.025 0.000 2.320 30 Q HA 0.143 4.481 4.340 -0.003 0.000 0.201 30 Q C -0.615 175.453 176.000 0.113 0.000 0.910 30 Q CA 0.009 55.830 55.803 0.030 0.000 0.946 30 Q CB 0.173 28.916 28.738 0.009 0.000 1.062 30 Q HN 0.612 nan 8.270 nan 0.000 0.503 31 K N 0.229 120.685 120.400 0.093 0.000 3.096 31 K HA -0.187 4.131 4.320 -0.003 0.000 0.266 31 K C -0.351 176.349 176.600 0.166 0.000 1.043 31 K CA 0.202 56.557 56.287 0.113 0.000 0.758 31 K CB -1.638 30.924 32.500 0.102 0.000 1.260 31 K HN 0.371 nan 8.250 nan 0.000 0.481 32 A N 1.351 124.282 122.820 0.184 0.000 2.531 32 A HA 0.242 4.560 4.320 -0.003 0.000 0.236 32 A C 0.821 178.552 177.584 0.244 0.000 1.062 32 A CA 0.771 52.953 52.037 0.242 0.000 0.760 32 A CB 0.235 19.350 19.000 0.192 0.000 0.995 32 A HN 0.404 nan 8.150 nan 0.000 0.501 33 T N -0.031 114.683 114.554 0.266 0.000 2.795 33 T HA 0.635 4.983 4.350 -0.003 0.000 0.282 33 T C -0.034 174.750 174.700 0.140 0.000 0.980 33 T CA -0.048 62.177 62.100 0.208 0.000 1.012 33 T CB 1.278 70.265 68.868 0.199 0.000 0.936 33 T HN 1.473 nan 8.240 nan 0.000 0.457 34 A N 3.829 126.718 122.820 0.114 0.000 2.404 34 A HA 0.483 4.801 4.320 -0.003 0.000 0.273 34 A C 0.487 177.937 177.584 -0.224 0.000 1.144 34 A CA -0.795 51.165 52.037 -0.128 0.000 0.806 34 A CB -0.476 18.480 19.000 -0.074 0.000 1.080 34 A HN 1.034 nan 8.150 nan 0.000 0.509 35 F N 3.066 122.642 119.950 -0.624 0.000 2.262 35 F HA 0.116 4.640 4.527 -0.004 0.000 0.292 35 F C 1.170 176.793 175.800 -0.295 0.000 1.081 35 F CA 1.539 59.217 58.000 -0.538 0.000 1.355 35 F CB 0.370 38.818 39.000 -0.920 0.000 1.069 35 F HN 0.564 nan 8.300 nan 0.000 0.506 36 T N -0.236 114.045 114.554 -0.455 0.000 2.916 36 T HA 0.574 4.922 4.350 -0.003 0.000 0.305 36 T C -1.387 173.122 174.700 -0.319 0.000 1.119 36 T CA -0.794 61.059 62.100 -0.413 0.000 1.008 36 T CB 2.132 70.796 68.868 -0.339 0.000 1.129 36 T HN -0.036 nan 8.240 nan 0.000 0.480 37 L N 2.968 124.061 121.223 -0.218 0.000 2.381 37 L HA 0.557 4.895 4.340 -0.003 0.000 0.274 37 L C 0.029 176.858 176.870 -0.067 0.000 0.988 37 L CA -0.253 54.501 54.840 -0.143 0.000 0.824 37 L CB 1.022 43.026 42.059 -0.093 0.000 1.263 37 L HN 0.868 nan 8.230 nan 0.000 0.410 38 N N 2.160 120.850 118.700 -0.018 0.000 2.699 38 N HA -0.267 4.471 4.740 -0.003 0.000 0.256 38 N C -0.160 175.362 175.510 0.020 0.000 0.993 38 N CA 0.644 53.707 53.050 0.022 0.000 0.759 38 N CB -0.916 37.584 38.487 0.022 0.000 0.906 38 N HN 0.692 nan 8.380 nan 0.000 0.541 39 N N 0.300 119.004 118.700 0.007 0.000 2.529 39 N HA 0.032 4.770 4.740 -0.003 0.000 0.278 39 N C 0.035 175.592 175.510 0.078 0.000 1.146 39 N CA -0.269 52.791 53.050 0.018 0.000 0.980 39 N CB 0.602 39.072 38.487 -0.028 0.000 1.124 39 N HN 0.277 nan 8.380 nan 0.000 0.458 40 H N 1.708 120.778 119.070 0.001 0.000 2.767 40 H HA 0.113 4.667 4.556 -0.003 0.000 0.316 40 H C -0.659 174.676 175.328 0.011 0.000 1.059 40 H CA 0.382 56.438 56.048 0.014 0.000 1.461 40 H CB 0.438 30.207 29.762 0.013 0.000 1.475 40 H HN 0.404 nan 8.280 nan 0.000 0.531 41 E N 4.877 124.809 120.200 -0.447 0.000 2.155 41 E HA 0.158 4.506 4.350 -0.003 0.000 0.264 41 E C -0.690 175.650 176.600 -0.433 0.000 0.886 41 E CA -0.811 55.403 56.400 -0.311 0.000 0.752 41 E CB 1.632 31.249 29.700 -0.138 0.000 1.133 41 E HN 0.474 nan 8.360 nan 0.000 0.414 42 K N 3.508 123.731 120.400 -0.295 0.000 2.307 42 K HA 0.212 4.530 4.320 -0.003 0.000 0.263 42 K C -1.301 175.258 176.600 -0.067 0.000 0.973 42 K CA -0.604 55.586 56.287 -0.163 0.000 0.846 42 K CB 0.879 33.342 32.500 -0.062 0.000 1.100 42 K HN 0.304 nan 8.250 nan 0.000 0.438 43 D N 4.833 125.227 120.400 -0.010 0.000 2.344 43 D HA 0.303 4.941 4.640 -0.003 0.000 0.239 43 D C -0.299 176.024 176.300 0.038 0.000 1.064 43 D CA -0.241 53.756 54.000 -0.006 0.000 0.829 43 D CB 1.303 42.147 40.800 0.075 0.000 1.129 43 D HN 0.453 nan 8.370 nan 0.000 0.506 44 I N 3.011 123.544 120.570 -0.062 0.000 2.307 44 I HA 0.159 4.327 4.170 -0.003 0.000 0.289 44 I C -0.414 175.598 176.117 -0.175 0.000 1.021 44 I CA -0.772 60.487 61.300 -0.069 0.000 1.224 44 I CB 0.453 38.412 38.000 -0.068 0.000 1.376 44 I HN 0.148 nan 8.210 nan 0.000 0.470 45 Y N 6.738 126.773 120.300 -0.442 0.000 2.316 45 Y HA 0.454 5.002 4.550 -0.003 0.000 0.331 45 Y C 0.106 175.748 175.900 -0.429 0.000 1.083 45 Y CA -0.190 57.574 58.100 -0.560 0.000 1.206 45 Y CB 0.829 38.553 38.460 -1.226 0.000 1.195 45 Y HN 0.335 nan 8.280 nan 0.000 0.497 46 L N 3.706 124.856 121.223 -0.122 0.000 2.346 46 L HA 0.607 4.946 4.340 -0.003 0.000 0.274 46 L C -0.654 176.246 176.870 0.050 0.000 1.007 46 L CA -0.765 54.054 54.840 -0.034 0.000 0.818 46 L CB 1.924 43.971 42.059 -0.020 0.000 1.284 46 L HN 0.543 nan 8.230 nan 0.000 0.424 47 D N 0.366 120.848 120.400 0.138 0.000 2.615 47 D HA 0.603 5.241 4.640 -0.003 0.000 0.267 47 D C -0.994 175.455 176.300 0.250 0.000 1.236 47 D CA -0.282 53.854 54.000 0.225 0.000 0.839 47 D CB 2.540 43.443 40.800 0.172 0.000 1.380 47 D HN 0.582 nan 8.370 nan 0.000 0.433 48 A N 1.129 124.087 122.820 0.231 0.000 2.346 48 A HA 0.186 4.504 4.320 -0.003 0.000 0.252 48 A C 1.281 178.934 177.584 0.115 0.000 1.089 48 A CA -0.047 52.035 52.037 0.074 0.000 0.797 48 A CB 0.211 19.219 19.000 0.013 0.000 1.047 48 A HN 0.633 nan 8.150 nan 0.000 0.494 49 N N 0.689 119.450 118.700 0.102 0.000 2.091 49 N HA -0.151 4.587 4.740 -0.003 0.000 0.193 49 N C 1.386 176.936 175.510 0.067 0.000 1.021 49 N CA 2.329 55.428 53.050 0.081 0.000 0.862 49 N CB -0.397 38.118 38.487 0.048 0.000 1.018 49 N HN 0.714 nan 8.380 nan 0.000 0.429 50 G N -0.794 108.040 108.800 0.058 0.000 3.371 50 G HA2 0.080 4.038 3.960 -0.003 0.000 0.248 50 G HA3 0.080 4.038 3.960 -0.003 0.000 0.248 50 G C -0.201 174.742 174.900 0.072 0.000 1.161 50 G CA -0.111 45.023 45.100 0.056 0.000 0.796 50 G HN 0.459 nan 8.290 nan 0.000 0.539 51 Q N -0.084 119.773 119.800 0.095 0.000 2.475 51 Q HA -0.211 4.127 4.340 -0.003 0.000 0.280 51 Q C 0.496 176.559 176.000 0.106 0.000 1.234 51 Q CA 0.547 56.417 55.803 0.112 0.000 0.873 51 Q CB -1.054 27.748 28.738 0.107 0.000 1.256 51 Q HN 0.480 nan 8.270 nan 0.000 0.475 52 D N 0.338 120.802 120.400 0.107 0.000 2.133 52 D HA -0.173 4.465 4.640 -0.003 0.000 0.195 52 D C 1.733 178.100 176.300 0.113 0.000 0.997 52 D CA 1.374 55.436 54.000 0.103 0.000 0.840 52 D CB -0.056 40.811 40.800 0.111 0.000 0.947 52 D HN 0.444 nan 8.370 nan 0.000 0.452 53 L N 0.311 121.617 121.223 0.139 0.000 2.044 53 L HA -0.052 4.286 4.340 -0.003 0.000 0.205 53 L C 2.537 179.463 176.870 0.093 0.000 1.075 53 L CA 1.057 55.962 54.840 0.108 0.000 0.747 53 L CB -0.582 41.536 42.059 0.099 0.000 0.903 53 L HN 0.009 nan 8.230 nan 0.000 0.435 54 A N 0.242 123.129 122.820 0.112 0.000 1.940 54 A HA -0.229 4.089 4.320 -0.003 0.000 0.219 54 A C 2.258 179.890 177.584 0.080 0.000 1.176 54 A CA 1.659 53.760 52.037 0.107 0.000 0.631 54 A CB -0.418 18.659 19.000 0.128 0.000 0.814 54 A HN 0.327 nan 8.150 nan 0.000 0.446 55 K N -0.635 119.809 120.400 0.074 0.000 2.360 55 K HA -0.118 4.201 4.320 -0.003 0.000 0.201 55 K C 1.415 178.044 176.600 0.049 0.000 1.046 55 K CA 1.273 57.595 56.287 0.058 0.000 0.945 55 K CB -0.080 32.453 32.500 0.055 0.000 0.750 55 K HN 0.636 nan 8.250 nan 0.000 0.464 56 Q N 0.093 119.925 119.800 0.052 0.000 2.247 56 Q HA 0.054 4.392 4.340 -0.003 0.000 0.204 56 Q C -0.490 175.532 176.000 0.037 0.000 0.872 56 Q CA -0.172 55.655 55.803 0.041 0.000 0.951 56 Q CB 0.828 29.590 28.738 0.040 0.000 1.099 56 Q HN 0.063 nan 8.270 nan 0.000 0.501 57 Q N 0.133 119.960 119.800 0.045 0.000 2.434 57 Q HA -0.207 4.131 4.340 -0.003 0.000 0.299 57 Q C -0.899 175.125 176.000 0.040 0.000 1.286 57 Q CA 1.025 56.855 55.803 0.045 0.000 0.872 57 Q CB -1.735 27.024 28.738 0.035 0.000 1.193 57 Q HN 0.493 nan 8.270 nan 0.000 0.466 58 I N -0.014 120.582 120.570 0.043 0.000 2.412 58 I HA 0.317 4.485 4.170 -0.003 0.000 0.296 58 I C 0.543 176.693 176.117 0.056 0.000 0.987 58 I CA -0.466 60.849 61.300 0.026 0.000 1.180 58 I CB 1.958 39.959 38.000 0.000 0.000 1.340 58 I HN -0.111 nan 8.210 nan 0.000 0.455 59 S N 6.562 122.290 115.700 0.046 0.000 2.503 59 S HA 0.672 5.140 4.470 -0.003 0.000 0.301 59 S C -0.665 173.905 174.600 -0.050 0.000 1.087 59 S CA -0.651 57.600 58.200 0.086 0.000 1.042 59 S CB 1.781 65.105 63.200 0.207 0.000 1.043 59 S HN 0.570 nan 8.310 nan 0.000 0.489 60 M N 3.668 123.215 119.600 -0.088 0.000 2.263 60 M HA 0.624 5.103 4.480 -0.003 0.000 0.295 60 M C -2.080 174.071 176.300 -0.248 0.000 1.028 60 M CA -0.448 54.759 55.300 -0.155 0.000 0.921 60 M CB 1.176 33.708 32.600 -0.113 0.000 1.601 60 M HN 0.417 nan 8.290 nan 0.000 0.440 61 V N 5.793 125.547 119.914 -0.268 0.000 2.709 61 V HA 0.529 4.647 4.120 -0.003 0.000 0.308 61 V C -0.794 175.226 176.094 -0.122 0.000 1.062 61 V CA -0.728 61.339 62.300 -0.388 0.000 0.901 61 V CB 2.150 33.608 31.823 -0.608 0.000 1.003 61 V HN 0.804 nan 8.190 nan 0.000 0.425 62 L N 4.800 125.951 121.223 -0.120 0.000 2.287 62 L HA 0.653 4.991 4.340 -0.003 0.000 0.287 62 L C 0.019 176.842 176.870 -0.080 0.000 1.022 62 L CA -0.346 54.467 54.840 -0.045 0.000 0.814 62 L CB 1.425 43.451 42.059 -0.055 0.000 1.217 62 L HN 0.631 nan 8.230 nan 0.000 0.420 63 R N 3.105 123.569 120.500 -0.060 0.000 2.514 63 R HA 0.455 4.794 4.340 -0.003 0.000 0.301 63 R C -0.939 175.334 176.300 -0.046 0.000 0.962 63 R CA -0.513 55.548 56.100 -0.066 0.000 0.882 63 R CB 1.819 32.074 30.300 -0.075 0.000 1.143 63 R HN 0.625 nan 8.270 nan 0.000 0.452 64 E N 4.839 125.010 120.200 -0.048 0.000 2.210 64 E HA 0.308 4.656 4.350 -0.003 0.000 0.266 64 E C -1.342 175.230 176.600 -0.047 0.000 0.883 64 E CA -0.756 55.623 56.400 -0.035 0.000 0.761 64 E CB 1.410 31.098 29.700 -0.020 0.000 1.156 64 E HN 0.523 nan 8.360 nan 0.000 0.412 65 M N 3.417 122.995 119.600 -0.036 0.000 2.253 65 M HA 0.433 4.911 4.480 -0.003 0.000 0.314 65 M C -0.954 175.333 176.300 -0.021 0.000 1.019 65 M CA -0.772 54.505 55.300 -0.040 0.000 0.932 65 M CB 1.835 34.407 32.600 -0.046 0.000 1.606 65 M HN 0.245 nan 8.290 nan 0.000 0.430 66 N N 3.541 122.246 118.700 0.009 0.000 2.284 66 N HA 0.492 5.230 4.740 -0.003 0.000 0.300 66 N C -2.392 173.129 175.510 0.017 0.000 1.047 66 N CA -1.383 51.678 53.050 0.018 0.000 0.821 66 N CB 2.123 40.641 38.487 0.051 0.000 1.337 66 N HN 0.353 nan 8.380 nan 0.000 0.482 67 P HA 0.079 nan 4.420 nan 0.000 0.266 67 P C 0.790 178.061 177.300 -0.049 0.000 1.381 67 P CA 0.087 63.172 63.100 -0.024 0.000 0.940 67 P CB 0.114 31.800 31.700 -0.023 0.000 1.435 68 S N -0.497 115.158 115.700 -0.076 0.000 2.442 68 S HA 0.024 4.492 4.470 -0.003 0.000 0.236 68 S C 1.894 176.448 174.600 -0.078 0.000 1.007 68 S CA 1.150 59.282 58.200 -0.114 0.000 0.965 68 S CB -1.706 61.380 63.200 -0.190 0.000 0.773 68 S HN 0.294 nan 8.310 nan 0.000 0.504 69 G N 0.995 109.765 108.800 -0.049 0.000 2.168 69 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.263 69 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.263 69 G C 0.078 174.964 174.900 -0.025 0.000 0.977 69 G CA 0.342 45.424 45.100 -0.030 0.000 0.659 69 G HN 0.634 nan 8.290 nan 0.000 0.533 70 I N 0.290 120.840 120.570 -0.034 0.000 2.648 70 I HA 0.385 4.553 4.170 -0.003 0.000 0.284 70 I C 0.882 176.991 176.117 -0.013 0.000 1.153 70 I CA 0.149 61.441 61.300 -0.013 0.000 1.426 70 I CB 0.676 38.673 38.000 -0.006 0.000 1.381 70 I HN 0.078 nan 8.210 nan 0.000 0.571 71 R N 6.100 126.599 120.500 -0.003 0.000 2.628 71 R HA 0.771 5.109 4.340 -0.003 0.000 0.288 71 R C -1.544 174.759 176.300 0.006 0.000 0.980 71 R CA -0.540 55.556 56.100 -0.006 0.000 0.891 71 R CB 2.033 32.330 30.300 -0.005 0.000 1.188 71 R HN 0.477 nan 8.270 nan 0.000 0.450 72 L N 1.346 122.573 121.223 0.005 0.000 2.422 72 L HA 0.565 4.903 4.340 -0.003 0.000 0.264 72 L C -1.415 175.509 176.870 0.089 0.000 0.984 72 L CA -0.791 54.060 54.840 0.018 0.000 0.819 72 L CB 2.039 44.068 42.059 -0.050 0.000 1.330 72 L HN 0.589 nan 8.230 nan 0.000 0.410 73 W N 5.111 126.346 121.300 -0.109 0.000 2.417 73 W HA 0.742 5.402 4.660 -0.001 0.000 0.315 73 W C -1.526 174.911 176.519 -0.136 0.000 1.045 73 W CA -1.097 56.171 57.345 -0.128 0.000 1.221 73 W CB 0.930 30.324 29.460 -0.111 0.000 1.309 73 W HN 0.208 nan 8.180 nan 0.000 0.453 74 I N 6.763 127.160 120.570 -0.287 0.000 2.498 74 I HA 0.346 4.514 4.170 -0.003 0.000 0.290 74 I C -0.776 175.066 176.117 -0.458 0.000 1.032 74 I CA -1.178 59.902 61.300 -0.367 0.000 1.073 74 I CB 2.042 39.906 38.000 -0.227 0.000 1.251 74 I HN 0.002 nan 8.210 nan 0.000 0.426 75 V N 6.418 126.039 119.914 -0.489 0.000 2.376 75 V HA 0.378 4.497 4.120 -0.003 0.000 0.287 75 V C -0.136 175.813 176.094 -0.241 0.000 1.015 75 V CA -0.803 61.270 62.300 -0.378 0.000 0.834 75 V CB 1.444 32.987 31.823 -0.466 0.000 1.001 75 V HN 0.597 nan 8.190 nan 0.000 0.428 76 K N 3.345 123.652 120.400 -0.156 0.000 2.159 76 K HA 0.769 5.087 4.320 -0.003 0.000 0.266 76 K C 0.482 177.046 176.600 -0.061 0.000 0.975 76 K CA 0.160 56.394 56.287 -0.089 0.000 0.865 76 K CB 1.946 34.424 32.500 -0.037 0.000 1.087 76 K HN 1.030 nan 8.250 nan 0.000 0.446 77 G N 3.041 111.812 108.800 -0.049 0.000 2.566 77 G HA2 -0.147 3.812 3.960 -0.003 0.000 0.599 77 G HA3 -0.147 3.812 3.960 -0.003 0.000 0.599 77 G C -3.001 171.869 174.900 -0.049 0.000 1.292 77 G CA -1.192 43.892 45.100 -0.027 0.000 0.922 77 G HN 0.421 nan 8.290 nan 0.000 0.514 78 P HA 0.490 nan 4.420 nan 0.000 0.276 78 P C 0.960 178.268 177.300 0.013 0.000 1.235 78 P CA 1.760 64.859 63.100 -0.001 0.000 0.772 78 P CB 0.805 32.507 31.700 0.004 0.000 0.871 79 G N 2.555 111.367 108.800 0.020 0.000 2.750 79 G HA2 0.025 3.983 3.960 -0.003 0.000 0.228 79 G HA3 0.025 3.983 3.960 -0.003 0.000 0.228 79 G C -0.221 174.698 174.900 0.032 0.000 1.367 79 G CA -0.352 44.763 45.100 0.026 0.000 0.871 79 G HN 0.707 nan 8.290 nan 0.000 0.560 80 A N -0.256 122.583 122.820 0.033 0.000 2.462 80 A HA 0.563 4.882 4.320 -0.003 0.000 0.243 80 A C 1.393 179.016 177.584 0.066 0.000 1.076 80 A CA 1.456 53.514 52.037 0.035 0.000 0.773 80 A CB -0.217 18.795 19.000 0.020 0.000 1.010 80 A HN 1.831 nan 8.150 nan 0.000 0.493 81 E N -0.612 119.629 120.200 0.068 0.000 3.673 81 E HA -0.191 4.157 4.350 -0.003 0.000 0.309 81 E C -0.259 176.457 176.600 0.194 0.000 0.819 81 E CA 0.973 57.444 56.400 0.120 0.000 1.111 81 E CB -1.107 28.658 29.700 0.108 0.000 1.561 81 E HN 0.702 nan 8.360 nan 0.000 0.450 82 R N 0.455 121.018 120.500 0.106 0.000 2.294 82 R HA 0.558 4.896 4.340 -0.003 0.000 0.319 82 R C -0.371 175.898 176.300 -0.052 0.000 0.984 82 R CA -0.188 55.909 56.100 -0.005 0.000 0.861 82 R CB 1.802 32.077 30.300 -0.043 0.000 1.104 82 R HN 0.216 nan 8.270 nan 0.000 0.451 83 C N 2.876 122.115 119.300 -0.102 0.000 3.046 83 C HA 0.385 4.843 4.460 -0.003 0.000 0.388 83 C C -1.291 173.610 174.990 -0.149 0.000 1.041 83 C CA -0.449 58.505 59.018 -0.107 0.000 1.241 83 C CB 1.468 29.181 27.740 -0.045 0.000 1.638 83 C HN 0.877 nan 8.230 nan 0.000 0.539 84 E N 2.759 122.839 120.200 -0.199 0.000 2.317 84 E HA 0.764 5.112 4.350 -0.003 0.000 0.270 84 E C -0.836 175.602 176.600 -0.269 0.000 0.885 84 E CA -0.542 55.728 56.400 -0.218 0.000 0.760 84 E CB 2.277 31.826 29.700 -0.253 0.000 1.227 84 E HN 0.919 nan 8.360 nan 0.000 0.434 85 A N 1.330 124.018 122.820 -0.219 0.000 2.498 85 A HA 0.705 5.023 4.320 -0.003 0.000 0.298 85 A C -1.144 176.343 177.584 -0.162 0.000 1.075 85 A CA -0.627 51.269 52.037 -0.236 0.000 0.714 85 A CB 2.192 21.077 19.000 -0.192 0.000 1.299 85 A HN 0.345 nan 8.150 nan 0.000 0.407 86 S N 0.417 116.049 115.700 -0.114 0.000 2.532 86 S HA 0.492 4.960 4.470 -0.003 0.000 0.299 86 S C -0.440 174.193 174.600 0.055 0.000 1.105 86 S CA -0.641 57.564 58.200 0.008 0.000 1.018 86 S CB 0.422 63.694 63.200 0.119 0.000 1.021 86 S HN 0.718 nan 8.310 nan 0.000 0.483 87 N N 2.742 121.467 118.700 0.042 0.000 2.454 87 N HA 0.384 5.122 4.740 -0.003 0.000 0.254 87 N C -0.131 175.419 175.510 0.067 0.000 1.228 87 N CA 0.312 53.391 53.050 0.047 0.000 0.900 87 N CB 0.361 38.875 38.487 0.044 0.000 1.089 87 N HN 0.649 nan 8.380 nan 0.000 0.449 88 I N -2.534 118.068 120.570 0.053 0.000 2.934 88 I HA 0.422 4.590 4.170 -0.003 0.000 0.306 88 I C 0.189 176.313 176.117 0.011 0.000 1.110 88 I CA -0.797 60.523 61.300 0.034 0.000 1.019 88 I CB 2.421 40.436 38.000 0.025 0.000 1.227 88 I HN 0.451 nan 8.210 nan 0.000 0.434 89 E N 0.580 120.778 120.200 -0.003 0.000 2.190 89 E HA 0.003 4.351 4.350 -0.003 0.000 0.191 89 E C -0.383 176.208 176.600 -0.015 0.000 0.978 89 E CA 0.727 57.124 56.400 -0.006 0.000 0.839 89 E CB 0.376 30.072 29.700 -0.008 0.000 0.787 89 E HN 0.595 nan 8.360 nan 0.000 0.473 90 D N -0.144 120.240 120.400 -0.027 0.000 2.616 90 D HA 0.060 4.698 4.640 -0.003 0.000 0.238 90 D C 0.747 177.017 176.300 -0.050 0.000 1.354 90 D CA -0.223 53.756 54.000 -0.034 0.000 0.970 90 D CB 1.894 42.673 40.800 -0.035 0.000 1.369 90 D HN -0.224 nan 8.370 nan 0.000 0.585 91 V N 3.150 123.038 119.914 -0.043 0.000 2.287 91 V HA -0.250 3.869 4.120 -0.003 0.000 0.248 91 V C 2.507 178.560 176.094 -0.068 0.000 1.053 91 V CA 2.536 64.802 62.300 -0.056 0.000 1.027 91 V CB -0.658 31.142 31.823 -0.040 0.000 0.646 91 V HN 0.720 nan 8.190 nan 0.000 0.447 92 S N 0.174 115.844 115.700 -0.051 0.000 2.423 92 S HA -0.220 4.248 4.470 -0.003 0.000 0.231 92 S C 1.891 176.454 174.600 -0.063 0.000 1.014 92 S CA 1.451 59.622 58.200 -0.048 0.000 0.965 92 S CB -0.289 62.892 63.200 -0.032 0.000 0.785 92 S HN 0.505 nan 8.310 nan 0.000 0.495 93 K N 1.926 122.284 120.400 -0.069 0.000 2.001 93 K HA 0.106 4.424 4.320 -0.003 0.000 0.208 93 K C 1.906 178.435 176.600 -0.119 0.000 1.048 93 K CA 1.778 58.017 56.287 -0.079 0.000 0.932 93 K CB -1.151 31.307 32.500 -0.070 0.000 0.715 93 K HN 0.254 nan 8.250 nan 0.000 0.437 94 V N 1.519 121.340 119.914 -0.156 0.000 2.407 94 V HA -0.219 3.900 4.120 -0.003 0.000 0.248 94 V C 2.627 178.572 176.094 -0.248 0.000 1.055 94 V CA 2.133 64.279 62.300 -0.258 0.000 1.049 94 V CB -0.607 31.012 31.823 -0.342 0.000 0.662 94 V HN 0.522 nan 8.190 nan 0.000 0.455 95 Q N -0.194 119.502 119.800 -0.172 0.000 2.135 95 Q HA -0.244 4.094 4.340 -0.003 0.000 0.204 95 Q C 2.443 178.382 176.000 -0.102 0.000 0.981 95 Q CA 2.116 57.840 55.803 -0.131 0.000 0.856 95 Q CB -0.205 28.483 28.738 -0.082 0.000 0.902 95 Q HN 0.603 nan 8.270 nan 0.000 0.425 96 S N -0.673 114.974 115.700 -0.088 0.000 2.387 96 S HA -0.084 4.384 4.470 -0.003 0.000 0.226 96 S C 1.885 176.438 174.600 -0.078 0.000 1.026 96 S CA 0.985 59.148 58.200 -0.062 0.000 0.972 96 S CB -0.081 63.089 63.200 -0.050 0.000 0.814 96 S HN 0.421 nan 8.310 nan 0.000 0.477 97 M N 0.691 120.224 119.600 -0.112 0.000 2.117 97 M HA -0.025 4.453 4.480 -0.003 0.000 0.262 97 M C 2.008 178.241 176.300 -0.112 0.000 1.065 97 M CA 1.421 56.649 55.300 -0.120 0.000 1.114 97 M CB -0.476 32.024 32.600 -0.167 0.000 1.361 97 M HN 0.303 nan 8.290 nan 0.000 0.408 98 L N -0.386 120.753 121.223 -0.139 0.000 2.141 98 L HA -0.122 4.217 4.340 -0.003 0.000 0.209 98 L C 2.814 179.654 176.870 -0.051 0.000 1.094 98 L CA 0.833 55.644 54.840 -0.048 0.000 0.763 98 L CB -0.886 41.110 42.059 -0.105 0.000 0.908 98 L HN 0.295 nan 8.230 nan 0.000 0.437 99 A N -0.147 122.599 122.820 -0.123 0.000 1.902 99 A HA -0.209 4.110 4.320 -0.003 0.000 0.217 99 A C 2.375 179.868 177.584 -0.152 0.000 1.181 99 A CA 2.342 54.252 52.037 -0.210 0.000 0.623 99 A CB -0.941 18.041 19.000 -0.030 0.000 0.818 99 A HN 0.369 nan 8.150 nan 0.000 0.443 100 T N 0.784 115.291 114.554 -0.077 0.000 2.759 100 T HA -0.124 4.224 4.350 -0.003 0.000 0.269 100 T C 1.535 176.185 174.700 -0.084 0.000 1.042 100 T CA 1.575 63.641 62.100 -0.056 0.000 1.140 100 T CB -0.434 68.408 68.868 -0.043 0.000 0.864 100 T HN 0.415 nan 8.240 nan 0.000 0.455 101 L N 0.239 121.404 121.223 -0.096 0.000 2.610 101 L HA 0.247 4.585 4.340 -0.003 0.000 0.232 101 L C 1.942 178.571 176.870 -0.400 0.000 1.149 101 L CA 0.487 55.247 54.840 -0.133 0.000 0.872 101 L CB -0.486 41.601 42.059 0.047 0.000 0.992 101 L HN 0.509 nan 8.230 nan 0.000 0.447 102 G N -1.254 107.283 108.800 -0.439 0.000 2.163 102 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.213 102 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.213 102 G C -0.166 174.250 174.900 -0.808 0.000 0.991 102 G CA -0.629 44.154 45.100 -0.529 0.000 0.653 102 G HN 0.289 nan 8.290 nan 0.000 0.518 103 Y N 1.841 121.861 120.300 -0.466 0.000 2.328 103 Y HA 0.740 5.288 4.550 -0.003 0.000 0.337 103 Y C 0.774 176.344 175.900 -0.550 0.000 1.008 103 Y CA -0.802 57.080 58.100 -0.363 0.000 1.129 103 Y CB 1.158 39.517 38.460 -0.168 0.000 1.185 103 Y HN 0.209 nan 8.280 nan 0.000 0.476 104 H N 2.210 121.341 119.070 0.102 0.000 2.821 104 H HA 0.299 4.853 4.556 -0.004 0.000 0.373 104 H C -2.732 172.605 175.328 0.015 0.000 1.165 104 H CA -2.589 53.480 56.048 0.035 0.000 1.154 104 H CB 2.060 31.829 29.762 0.011 0.000 1.765 104 H HN 0.349 nan 8.280 nan 0.000 0.549 105 P HA -0.008 nan 4.420 nan 0.000 0.260 105 P C -0.051 177.249 177.300 -0.000 0.000 1.185 105 P CA 0.470 63.573 63.100 0.005 0.000 0.763 105 P CB 0.583 32.288 31.700 0.008 0.000 0.776 106 A N 4.379 127.140 122.820 -0.098 0.000 1.993 106 A HA 0.419 4.737 4.320 -0.003 0.000 0.207 106 A C 0.334 177.930 177.584 0.021 0.000 1.224 106 A CA 0.902 52.928 52.037 -0.018 0.000 0.749 106 A CB -0.238 18.760 19.000 -0.004 0.000 0.884 106 A HN 0.576 nan 8.150 nan 0.000 0.467 107 F N -4.203 115.624 119.950 -0.206 0.000 2.842 107 F HA 0.625 5.150 4.527 -0.002 0.000 0.319 107 F C -1.049 174.590 175.800 -0.268 0.000 1.159 107 F CA -0.871 56.858 58.000 -0.453 0.000 0.902 107 F CB 0.698 38.956 39.000 -1.238 0.000 1.311 107 F HN -0.246 nan 8.300 nan 0.000 0.453 108 T N 2.285 116.810 114.554 -0.049 0.000 2.876 108 T HA 0.729 5.077 4.350 -0.003 0.000 0.289 108 T C -0.875 173.923 174.700 0.163 0.000 1.014 108 T CA -0.502 61.636 62.100 0.062 0.000 0.986 108 T CB 1.701 70.601 68.868 0.053 0.000 1.021 108 T HN 0.603 nan 8.240 nan 0.000 0.458 109 I N 2.349 123.056 120.570 0.228 0.000 2.465 109 I HA 0.430 4.598 4.170 -0.003 0.000 0.291 109 I C -0.020 176.167 176.117 0.116 0.000 1.014 109 I CA -0.729 60.700 61.300 0.214 0.000 1.093 109 I CB 2.029 40.197 38.000 0.278 0.000 1.267 109 I HN 0.511 nan 8.210 nan 0.000 0.431 110 E N 6.383 126.629 120.200 0.077 0.000 2.212 110 E HA 0.598 4.946 4.350 -0.003 0.000 0.268 110 E C -1.174 175.421 176.600 -0.008 0.000 0.902 110 E CA -0.938 55.472 56.400 0.018 0.000 0.779 110 E CB 2.813 32.615 29.700 0.171 0.000 1.172 110 E HN 0.522 nan 8.360 nan 0.000 0.409 111 K N 1.014 121.373 120.400 -0.069 0.000 2.579 111 K HA 0.351 4.669 4.320 -0.003 0.000 0.284 111 K C -1.133 175.506 176.600 0.065 0.000 0.990 111 K CA -1.078 55.202 56.287 -0.012 0.000 0.880 111 K CB 1.354 33.781 32.500 -0.121 0.000 1.488 111 K HN 0.140 nan 8.250 nan 0.000 0.425 112 Q N 1.449 121.337 119.800 0.147 0.000 2.256 112 Q HA 0.375 4.713 4.340 -0.003 0.000 0.257 112 Q C -1.000 175.076 176.000 0.127 0.000 0.936 112 Q CA -0.487 55.409 55.803 0.155 0.000 0.903 112 Q CB 2.109 30.957 28.738 0.183 0.000 1.263 112 Q HN 0.629 nan 8.270 nan 0.000 0.440 113 R N 0.610 121.166 120.500 0.093 0.000 2.604 113 R HA 0.513 4.851 4.340 -0.003 0.000 0.281 113 R C -1.226 175.108 176.300 0.058 0.000 1.020 113 R CA -0.194 55.965 56.100 0.098 0.000 0.899 113 R CB 1.478 31.829 30.300 0.085 0.000 1.205 113 R HN 0.570 nan 8.270 nan 0.000 0.450 114 S N 4.074 119.815 115.700 0.069 0.000 2.501 114 S HA 0.584 5.052 4.470 -0.003 0.000 0.301 114 S C -0.452 174.068 174.600 -0.133 0.000 1.096 114 S CA -0.635 57.517 58.200 -0.081 0.000 1.063 114 S CB 1.200 64.387 63.200 -0.022 0.000 1.042 114 S HN 0.460 nan 8.310 nan 0.000 0.494 115 I N 2.888 123.265 120.570 -0.322 0.000 2.436 115 I HA 0.439 4.607 4.170 -0.003 0.000 0.289 115 I C -1.416 174.368 176.117 -0.556 0.000 1.010 115 I CA -0.619 60.565 61.300 -0.193 0.000 1.098 115 I CB 1.250 39.309 38.000 0.098 0.000 1.266 115 I HN 0.570 nan 8.210 nan 0.000 0.434 116 Y N 5.011 125.249 120.300 -0.103 0.000 2.524 116 Y HA 0.588 5.137 4.550 -0.003 0.000 0.344 116 Y C -0.547 175.273 175.900 -0.133 0.000 1.012 116 Y CA -0.801 57.196 58.100 -0.172 0.000 1.068 116 Y CB 1.745 40.203 38.460 -0.002 0.000 1.249 116 Y HN 0.291 nan 8.280 nan 0.000 0.468 117 F N 1.175 121.228 119.950 0.170 0.000 2.469 117 F HA 0.682 5.207 4.527 -0.003 0.000 0.332 117 F C -0.645 175.301 175.800 0.243 0.000 1.103 117 F CA -1.281 56.764 58.000 0.074 0.000 0.979 117 F CB 1.645 40.482 39.000 -0.271 0.000 1.137 117 F HN -0.003 nan 8.300 nan 0.000 0.463 118 V N 3.001 123.228 119.914 0.523 0.000 2.419 118 V HA 0.558 4.676 4.120 -0.003 0.000 0.287 118 V C 0.476 176.800 176.094 0.382 0.000 1.017 118 V CA -0.284 62.307 62.300 0.484 0.000 0.844 118 V CB 0.566 32.815 31.823 0.710 0.000 1.011 118 V HN 1.135 nan 8.190 nan 0.000 0.429 119 G N 5.531 114.503 108.800 0.288 0.000 2.629 119 G HA2 -0.348 3.611 3.960 -0.003 0.000 0.313 119 G HA3 -0.348 3.611 3.960 -0.003 0.000 0.313 119 G C 0.920 175.857 174.900 0.063 0.000 1.217 119 G CA 0.875 46.064 45.100 0.149 0.000 0.994 119 G HN 0.945 nan 8.290 nan 0.000 0.549 120 K N 0.193 120.480 120.400 -0.188 0.000 2.459 120 K HA 0.334 4.652 4.320 -0.003 0.000 0.193 120 K C 0.491 176.840 176.600 -0.419 0.000 1.030 120 K CA 0.313 56.362 56.287 -0.397 0.000 1.026 120 K CB 0.130 32.270 32.500 -0.601 0.000 0.809 120 K HN 0.298 nan 8.250 nan 0.000 0.504 121 F N 2.353 122.207 119.950 -0.159 0.000 2.397 121 F HA 0.261 4.786 4.527 -0.003 0.000 0.331 121 F C 0.653 176.541 175.800 0.146 0.000 1.090 121 F CA -1.108 56.756 58.000 -0.226 0.000 1.065 121 F CB 0.770 39.370 39.000 -0.666 0.000 1.184 121 F HN 0.003 nan 8.300 nan 0.000 0.499 122 H N 2.845 122.084 119.070 0.281 0.000 2.472 122 H HA 0.623 5.177 4.556 -0.003 0.000 0.338 122 H C -0.764 174.758 175.328 0.324 0.000 1.133 122 H CA -1.266 54.982 56.048 0.334 0.000 1.216 122 H CB 1.415 31.350 29.762 0.289 0.000 1.497 122 H HN 0.379 nan 8.280 nan 0.000 0.500 123 I N 1.253 122.079 120.570 0.428 0.000 2.499 123 I HA 0.221 4.389 4.170 -0.003 0.000 0.288 123 I C 0.294 176.583 176.117 0.287 0.000 1.048 123 I CA -0.235 61.227 61.300 0.270 0.000 1.062 123 I CB 2.185 40.200 38.000 0.025 0.000 1.238 123 I HN 0.392 nan 8.210 nan 0.000 0.426 124 T N 5.174 119.879 114.554 0.252 0.000 2.859 124 T HA 0.680 5.028 4.350 -0.003 0.000 0.281 124 T C -0.672 174.166 174.700 0.230 0.000 1.005 124 T CA -0.446 61.802 62.100 0.247 0.000 1.025 124 T CB 1.515 70.536 68.868 0.255 0.000 0.977 124 T HN 0.255 nan 8.240 nan 0.000 0.458 125 V N 4.562 124.623 119.914 0.245 0.000 2.409 125 V HA 0.435 4.553 4.120 -0.003 0.000 0.290 125 V C -0.898 175.345 176.094 0.247 0.000 1.017 125 V CA -0.923 61.514 62.300 0.227 0.000 0.841 125 V CB 1.737 33.694 31.823 0.224 0.000 1.003 125 V HN 0.820 nan 8.190 nan 0.000 0.426 126 D N 2.062 122.632 120.400 0.282 0.000 2.350 126 D HA 0.534 5.172 4.640 -0.003 0.000 0.245 126 D C -0.824 175.665 176.300 0.315 0.000 1.036 126 D CA -0.297 53.870 54.000 0.279 0.000 0.848 126 D CB 2.046 43.045 40.800 0.331 0.000 1.307 126 D HN 0.716 nan 8.370 nan 0.000 0.469 127 H N 0.608 119.772 119.070 0.157 0.000 2.667 127 H HA 0.589 5.143 4.556 -0.003 0.000 0.353 127 H C -1.623 173.765 175.328 0.101 0.000 1.072 127 H CA -0.663 55.475 56.048 0.151 0.000 1.214 127 H CB 0.771 30.602 29.762 0.116 0.000 1.600 127 H HN 0.104 nan 8.280 nan 0.000 0.527 128 L N 4.485 125.481 121.223 -0.378 0.000 2.325 128 L HA 0.320 4.659 4.340 -0.003 0.000 0.281 128 L C 0.044 176.745 176.870 -0.282 0.000 1.004 128 L CA -0.497 54.212 54.840 -0.220 0.000 0.823 128 L CB 1.943 43.895 42.059 -0.178 0.000 1.236 128 L HN 0.764 nan 8.230 nan 0.000 0.415 129 T N 2.694 117.219 114.554 -0.048 0.000 2.905 129 T HA 0.289 4.637 4.350 -0.003 0.000 0.299 129 T C 1.255 175.962 174.700 0.011 0.000 1.024 129 T CA 1.254 63.386 62.100 0.054 0.000 1.151 129 T CB 0.384 69.318 68.868 0.111 0.000 0.987 129 T HN 1.030 nan 8.240 nan 0.000 0.535 130 G N 2.292 111.108 108.800 0.028 0.000 2.320 130 G HA2 -0.257 3.702 3.960 -0.003 0.000 0.242 130 G HA3 -0.257 3.702 3.960 -0.003 0.000 0.242 130 G C 0.780 175.691 174.900 0.018 0.000 1.033 130 G CA 0.412 45.527 45.100 0.025 0.000 0.620 130 G HN 0.619 nan 8.290 nan 0.000 0.517 131 L N 0.066 121.296 121.223 0.012 0.000 2.269 131 L HA 0.529 4.867 4.340 -0.003 0.000 0.200 131 L C 1.648 178.558 176.870 0.067 0.000 1.069 131 L CA 1.685 56.582 54.840 0.096 0.000 0.804 131 L CB 0.088 42.265 42.059 0.196 0.000 0.987 131 L HN 1.197 nan 8.230 nan 0.000 0.468 132 G N -0.451 108.309 108.800 -0.066 0.000 2.298 132 G HA2 -0.109 3.849 3.960 -0.003 0.000 0.309 132 G HA3 -0.109 3.849 3.960 -0.003 0.000 0.309 132 G C -1.753 173.008 174.900 -0.231 0.000 1.279 132 G CA -0.762 44.230 45.100 -0.181 0.000 1.042 132 G HN 0.022 nan 8.290 nan 0.000 0.480 133 D N 0.319 120.564 120.400 -0.258 0.000 2.193 133 D HA 0.712 5.350 4.640 -0.003 0.000 0.244 133 D C -0.690 175.397 176.300 -0.355 0.000 1.064 133 D CA 0.380 54.329 54.000 -0.086 0.000 0.845 133 D CB 1.440 42.270 40.800 0.049 0.000 1.148 133 D HN 0.205 nan 8.370 nan 0.000 0.464 134 F N 0.437 120.486 119.950 0.165 0.000 2.620 134 F HA 0.678 5.204 4.527 -0.003 0.000 0.320 134 F C 0.036 175.951 175.800 0.191 0.000 1.069 134 F CA -0.971 57.149 58.000 0.201 0.000 0.953 134 F CB 1.816 40.996 39.000 0.301 0.000 1.322 134 F HN 0.280 nan 8.300 nan 0.000 0.479 135 A N 0.851 123.915 122.820 0.406 0.000 2.449 135 A HA 0.732 5.050 4.320 -0.003 0.000 0.302 135 A C -1.387 176.399 177.584 0.336 0.000 1.048 135 A CA -0.668 51.540 52.037 0.286 0.000 0.708 135 A CB 1.425 20.501 19.000 0.126 0.000 1.274 135 A HN 0.731 nan 8.150 nan 0.000 0.410 136 E N 1.643 122.009 120.200 0.276 0.000 2.212 136 E HA 0.533 4.881 4.350 -0.003 0.000 0.268 136 E C -1.140 175.620 176.600 0.267 0.000 0.902 136 E CA -0.766 55.794 56.400 0.267 0.000 0.779 136 E CB 2.100 31.928 29.700 0.213 0.000 1.172 136 E HN 0.471 nan 8.360 nan 0.000 0.409 137 I N 1.857 122.606 120.570 0.299 0.000 2.406 137 I HA 0.602 4.770 4.170 -0.003 0.000 0.290 137 I C -0.223 176.055 176.117 0.268 0.000 0.999 137 I CA -0.528 60.955 61.300 0.305 0.000 1.124 137 I CB 1.057 39.266 38.000 0.348 0.000 1.289 137 I HN 0.563 nan 8.210 nan 0.000 0.441 138 A N 7.281 130.244 122.820 0.238 0.000 2.587 138 A HA 0.937 5.256 4.320 -0.003 0.000 0.293 138 A C -1.224 176.313 177.584 -0.078 0.000 1.087 138 A CA -0.490 51.620 52.037 0.121 0.000 0.692 138 A CB 2.099 21.194 19.000 0.157 0.000 1.291 138 A HN 0.562 nan 8.150 nan 0.000 0.407 139 I N 0.988 121.480 120.570 -0.131 0.000 2.692 139 I HA 0.360 4.529 4.170 -0.003 0.000 0.293 139 I C -0.637 175.380 176.117 -0.168 0.000 1.200 139 I CA -0.269 60.849 61.300 -0.304 0.000 1.036 139 I CB 2.293 40.135 38.000 -0.263 0.000 1.258 139 I HN 0.629 nan 8.210 nan 0.000 0.421 140 M N 4.009 123.509 119.600 -0.166 0.000 2.423 140 M HA 0.549 5.027 4.480 -0.003 0.000 0.335 140 M C -0.246 176.030 176.300 -0.039 0.000 1.177 140 M CA -0.301 54.986 55.300 -0.022 0.000 1.038 140 M CB 2.133 34.773 32.600 0.068 0.000 1.641 140 M HN 0.609 nan 8.290 nan 0.000 0.455 141 T N -0.776 113.798 114.554 0.033 0.000 2.843 141 T HA 0.255 4.604 4.350 -0.003 0.000 0.302 141 T C -0.567 174.213 174.700 0.134 0.000 1.232 141 T CA -0.597 61.523 62.100 0.034 0.000 1.009 141 T CB 1.510 70.378 68.868 0.000 0.000 1.254 141 T HN 0.686 nan 8.240 nan 0.000 0.504 142 D N 1.105 121.564 120.400 0.098 0.000 2.349 142 D HA 0.148 4.787 4.640 -0.003 0.000 0.214 142 D C -0.306 176.133 176.300 0.232 0.000 1.063 142 D CA 0.230 54.317 54.000 0.145 0.000 0.847 142 D CB 0.461 41.285 40.800 0.040 0.000 0.933 142 D HN 0.498 nan 8.370 nan 0.000 0.513 143 D N 0.081 120.561 120.400 0.133 0.000 2.412 143 D HA 0.300 4.938 4.640 -0.003 0.000 0.224 143 D C 0.900 177.124 176.300 -0.127 0.000 1.093 143 D CA -0.496 53.519 54.000 0.025 0.000 0.850 143 D CB 1.325 42.112 40.800 -0.023 0.000 1.046 143 D HN -0.108 nan 8.370 nan 0.000 0.507 144 A N 2.759 125.458 122.820 -0.202 0.000 2.121 144 A HA -0.092 4.226 4.320 -0.003 0.000 0.218 144 A C 1.874 179.308 177.584 -0.250 0.000 1.154 144 A CA 1.556 53.317 52.037 -0.460 0.000 0.679 144 A CB -0.607 18.152 19.000 -0.402 0.000 0.795 144 A HN 0.632 nan 8.150 nan 0.000 0.458 145 T N -3.299 111.170 114.554 -0.142 0.000 3.118 145 T HA 0.054 4.402 4.350 -0.003 0.000 0.260 145 T C 0.765 175.409 174.700 -0.093 0.000 1.139 145 T CA 1.114 63.155 62.100 -0.098 0.000 1.085 145 T CB 0.058 68.889 68.868 -0.062 0.000 0.934 145 T HN 0.315 nan 8.240 nan 0.000 0.518 146 E N 0.171 120.305 120.200 -0.110 0.000 2.660 146 E HA 0.376 4.724 4.350 -0.003 0.000 0.216 146 E C 1.629 178.173 176.600 -0.093 0.000 0.986 146 E CA -0.134 56.214 56.400 -0.087 0.000 1.037 146 E CB 0.098 29.752 29.700 -0.077 0.000 1.041 146 E HN 0.459 nan 8.360 nan 0.000 0.480 147 L N 0.692 121.837 121.223 -0.130 0.000 2.083 147 L HA -0.188 4.150 4.340 -0.003 0.000 0.209 147 L C 1.633 178.462 176.870 -0.068 0.000 1.083 147 L CA 1.212 55.977 54.840 -0.125 0.000 0.752 147 L CB -0.204 41.739 42.059 -0.194 0.000 0.899 147 L HN -0.012 nan 8.230 nan 0.000 0.433 148 D N 0.092 120.457 120.400 -0.059 0.000 2.097 148 D HA -0.188 4.451 4.640 -0.003 0.000 0.197 148 D C 2.077 178.372 176.300 -0.009 0.000 0.984 148 D CA 1.089 55.072 54.000 -0.029 0.000 0.826 148 D CB -0.065 40.719 40.800 -0.026 0.000 0.973 148 D HN 0.250 nan 8.370 nan 0.000 0.460 149 K N 0.374 120.765 120.400 -0.016 0.000 2.032 149 K HA -0.160 4.159 4.320 -0.003 0.000 0.209 149 K C 1.981 178.591 176.600 0.017 0.000 1.048 149 K CA 0.791 57.078 56.287 -0.000 0.000 0.927 149 K CB -0.042 32.449 32.500 -0.015 0.000 0.712 149 K HN -0.049 nan 8.250 nan 0.000 0.441 150 L N 1.685 122.905 121.223 -0.005 0.000 2.093 150 L HA -0.109 4.229 4.340 -0.003 0.000 0.208 150 L C 2.349 179.258 176.870 0.065 0.000 1.085 150 L CA 1.715 56.558 54.840 0.005 0.000 0.755 150 L CB -0.803 41.230 42.059 -0.044 0.000 0.904 150 L HN 0.216 nan 8.230 nan 0.000 0.435 151 K N -0.726 119.703 120.400 0.048 0.000 2.097 151 K HA -0.100 4.218 4.320 -0.003 0.000 0.205 151 K C 2.061 178.723 176.600 0.104 0.000 1.050 151 K CA 1.155 57.487 56.287 0.074 0.000 0.938 151 K CB 0.005 32.528 32.500 0.039 0.000 0.718 151 K HN 0.242 nan 8.250 nan 0.000 0.442 152 A N 1.183 124.054 122.820 0.085 0.000 1.898 152 A HA -0.173 4.145 4.320 -0.003 0.000 0.216 152 A C 1.814 179.478 177.584 0.134 0.000 1.181 152 A CA 1.625 53.718 52.037 0.094 0.000 0.620 152 A CB -0.449 18.591 19.000 0.066 0.000 0.819 152 A HN 0.448 nan 8.150 nan 0.000 0.442 153 E N -0.801 119.496 120.200 0.161 0.000 2.110 153 E HA -0.187 4.161 4.350 -0.003 0.000 0.193 153 E C 2.030 178.818 176.600 0.312 0.000 0.988 153 E CA 1.259 57.812 56.400 0.255 0.000 0.804 153 E CB -0.374 29.506 29.700 0.299 0.000 0.745 153 E HN 0.692 nan 8.360 nan 0.000 0.458 154 C N 0.411 119.903 119.300 0.320 0.000 2.429 154 C HA -0.075 4.383 4.460 -0.003 0.000 0.277 154 C C 2.627 177.771 174.990 0.257 0.000 1.262 154 C CA 0.415 59.614 59.018 0.301 0.000 1.733 154 C CB -0.821 27.095 27.740 0.294 0.000 2.010 154 C HN 0.392 nan 8.230 nan 0.000 0.483 155 R N 0.856 121.498 120.500 0.237 0.000 2.081 155 R HA -0.132 4.207 4.340 -0.003 0.000 0.235 155 R C 1.707 178.097 176.300 0.149 0.000 1.131 155 R CA 1.816 58.063 56.100 0.245 0.000 0.960 155 R CB -0.331 30.092 30.300 0.205 0.000 0.856 155 R HN 0.476 nan 8.270 nan 0.000 0.436 156 D N -0.119 120.356 120.400 0.125 0.000 2.092 156 D HA -0.207 4.431 4.640 -0.003 0.000 0.193 156 D C 1.545 177.875 176.300 0.049 0.000 0.994 156 D CA 1.234 55.282 54.000 0.079 0.000 0.828 156 D CB -0.405 40.455 40.800 0.099 0.000 0.963 156 D HN 0.183 nan 8.370 nan 0.000 0.450 157 F N 1.400 121.264 119.950 -0.144 0.000 2.069 157 F HA -0.254 4.271 4.527 -0.003 0.000 0.298 157 F C 2.270 178.028 175.800 -0.070 0.000 1.113 157 F CA 1.851 59.697 58.000 -0.257 0.000 1.214 157 F CB -0.090 38.438 39.000 -0.788 0.000 0.978 157 F HN -0.045 nan 8.300 nan 0.000 0.474 158 A N 0.250 123.042 122.820 -0.048 0.000 1.940 158 A HA -0.291 4.027 4.320 -0.003 0.000 0.219 158 A C 1.887 179.307 177.584 -0.273 0.000 1.176 158 A CA 2.237 54.129 52.037 -0.242 0.000 0.631 158 A CB -1.319 17.382 19.000 -0.499 0.000 0.814 158 A HN 0.660 nan 8.150 nan 0.000 0.446 159 N N -1.165 117.418 118.700 -0.196 0.000 2.223 159 N HA -0.110 4.628 4.740 -0.003 0.000 0.185 159 N C 1.417 176.810 175.510 -0.196 0.000 1.016 159 N CA 1.411 54.361 53.050 -0.167 0.000 0.863 159 N CB -0.206 38.231 38.487 -0.084 0.000 0.983 159 N HN 0.414 nan 8.380 nan 0.000 0.429 160 T N -0.415 113.982 114.554 -0.263 0.000 3.007 160 T HA -0.032 4.316 4.350 -0.003 0.000 0.270 160 T C 0.619 174.950 174.700 -0.614 0.000 1.107 160 T CA 0.893 62.736 62.100 -0.428 0.000 1.118 160 T CB -0.116 68.434 68.868 -0.530 0.000 0.889 160 T HN 0.201 nan 8.240 nan 0.000 0.506 161 F N -0.156 119.563 119.950 -0.385 0.000 2.653 161 F HA 0.390 4.915 4.527 -0.003 0.000 0.304 161 F C 1.709 177.352 175.800 -0.262 0.000 1.092 161 F CA -0.157 57.641 58.000 -0.337 0.000 1.279 161 F CB 0.413 39.176 39.000 -0.396 0.000 1.044 161 F HN 0.173 nan 8.300 nan 0.000 0.564 162 G N 0.949 109.676 108.800 -0.122 0.000 2.141 162 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.242 162 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.242 162 G C 0.024 174.845 174.900 -0.131 0.000 0.982 162 G CA -0.330 44.705 45.100 -0.109 0.000 0.662 162 G HN 0.249 nan 8.290 nan 0.000 0.527 163 L N 1.210 122.294 121.223 -0.232 0.000 2.268 163 L HA 0.422 4.760 4.340 -0.003 0.000 0.289 163 L C 0.792 177.458 176.870 -0.339 0.000 1.064 163 L CA -0.383 54.216 54.840 -0.401 0.000 0.824 163 L CB 0.992 42.515 42.059 -0.893 0.000 1.202 163 L HN 0.210 nan 8.230 nan 0.000 0.433 164 Q N 1.136 120.893 119.800 -0.070 0.000 2.227 164 Q HA 0.155 4.493 4.340 -0.003 0.000 0.245 164 Q C 1.141 177.270 176.000 0.214 0.000 0.926 164 Q CA -0.482 55.344 55.803 0.038 0.000 0.895 164 Q CB 2.732 31.490 28.738 0.034 0.000 1.230 164 Q HN 0.463 nan 8.270 nan 0.000 0.450 165 V N 2.129 122.156 119.914 0.188 0.000 2.311 165 V HA -0.331 3.787 4.120 -0.003 0.000 0.256 165 V C 1.240 177.438 176.094 0.173 0.000 1.077 165 V CA 2.766 65.194 62.300 0.212 0.000 1.067 165 V CB -0.383 31.511 31.823 0.119 0.000 0.659 165 V HN 0.919 nan 8.190 nan 0.000 0.451 166 D N -2.072 118.404 120.400 0.127 0.000 2.349 166 D HA -0.084 4.555 4.640 -0.003 0.000 0.224 166 D C 1.680 178.043 176.300 0.105 0.000 1.029 166 D CA 0.324 54.377 54.000 0.089 0.000 0.879 166 D CB -0.220 40.614 40.800 0.058 0.000 0.906 166 D HN 0.402 nan 8.370 nan 0.000 0.528 167 Q N -0.084 119.828 119.800 0.187 0.000 2.282 167 Q HA 0.109 4.448 4.340 -0.003 0.000 0.206 167 Q C 0.136 176.251 176.000 0.191 0.000 0.878 167 Q CA -0.105 55.817 55.803 0.198 0.000 0.944 167 Q CB 0.400 29.268 28.738 0.217 0.000 1.100 167 Q HN 0.490 nan 8.270 nan 0.000 0.509 168 Q N 1.459 121.294 119.800 0.057 0.000 2.330 168 Q HA -0.019 4.319 4.340 -0.003 0.000 0.279 168 Q C -0.589 175.323 176.000 -0.147 0.000 1.024 168 Q CA 0.394 56.003 55.803 -0.324 0.000 0.900 168 Q CB 0.550 29.084 28.738 -0.340 0.000 1.221 168 Q HN -0.156 nan 8.270 nan 0.000 0.396 169 E N 5.452 125.550 120.200 -0.169 0.000 2.149 169 E HA 0.254 4.602 4.350 -0.003 0.000 0.255 169 E C -2.202 174.323 176.600 -0.125 0.000 0.888 169 E CA -2.249 54.114 56.400 -0.061 0.000 0.742 169 E CB 1.135 30.881 29.700 0.076 0.000 1.164 169 E HN 0.398 nan 8.360 nan 0.000 0.422 170 P HA -0.026 nan 4.420 nan 0.000 0.229 170 P C -0.214 177.028 177.300 -0.098 0.000 1.160 170 P CA 0.321 63.361 63.100 -0.100 0.000 0.777 170 P CB 0.404 32.062 31.700 -0.070 0.000 0.814 171 R N 1.066 121.509 120.500 -0.094 0.000 2.390 171 R HA 0.280 4.619 4.340 -0.003 0.000 0.291 171 R C 1.011 177.209 176.300 -0.170 0.000 1.070 171 R CA -0.214 55.827 56.100 -0.097 0.000 1.014 171 R CB 0.520 30.779 30.300 -0.069 0.000 1.007 171 R HN 0.164 nan 8.270 nan 0.000 0.466 172 S N 1.723 117.335 115.700 -0.147 0.000 2.589 172 S HA 0.006 4.474 4.470 -0.003 0.000 0.265 172 S C 1.012 175.507 174.600 -0.176 0.000 1.342 172 S CA -0.420 57.664 58.200 -0.192 0.000 1.005 172 S CB 0.373 63.541 63.200 -0.054 0.000 0.909 172 S HN 0.622 nan 8.310 nan 0.000 0.555 173 Y N 0.513 120.759 120.300 -0.091 0.000 2.224 173 Y HA -0.138 4.410 4.550 -0.003 0.000 0.289 173 Y C 2.951 178.809 175.900 -0.070 0.000 1.146 173 Y CA 1.369 59.401 58.100 -0.113 0.000 1.182 173 Y CB -0.232 38.188 38.460 -0.067 0.000 0.983 173 Y HN 0.693 nan 8.280 nan 0.000 0.524 174 R N 0.990 121.556 120.500 0.110 0.000 2.091 174 R HA -0.255 4.083 4.340 -0.003 0.000 0.238 174 R C 1.875 178.120 176.300 -0.092 0.000 1.136 174 R CA 2.189 58.276 56.100 -0.022 0.000 0.959 174 R CB -0.307 29.968 30.300 -0.042 0.000 0.856 174 R HN 0.431 nan 8.270 nan 0.000 0.437 175 Q N 0.300 120.061 119.800 -0.066 0.000 2.079 175 Q HA -0.081 4.257 4.340 -0.003 0.000 0.200 175 Q C 2.275 178.207 176.000 -0.114 0.000 0.974 175 Q CA 1.535 57.283 55.803 -0.091 0.000 0.840 175 Q CB -0.043 28.658 28.738 -0.063 0.000 0.898 175 Q HN 0.382 nan 8.270 nan 0.000 0.430 176 L N 0.119 121.295 121.223 -0.078 0.000 2.191 176 L HA -0.146 4.192 4.340 -0.003 0.000 0.212 176 L C 1.686 178.487 176.870 -0.116 0.000 1.103 176 L CA 0.748 55.553 54.840 -0.058 0.000 0.769 176 L CB -0.097 41.966 42.059 0.006 0.000 0.908 176 L HN 0.240 nan 8.230 nan 0.000 0.438 177 L N -0.711 120.393 121.223 -0.199 0.000 2.628 177 L HA 0.230 4.568 4.340 -0.003 0.000 0.229 177 L C 1.365 177.766 176.870 -0.782 0.000 1.137 177 L CA 0.339 54.944 54.840 -0.392 0.000 0.909 177 L CB -0.054 41.841 42.059 -0.273 0.000 1.137 177 L HN 0.386 nan 8.230 nan 0.000 0.470 178 G N -0.144 108.326 108.800 -0.550 0.000 2.143 178 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.248 178 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.248 178 G C 0.169 174.722 174.900 -0.579 0.000 0.991 178 G CA -0.009 44.782 45.100 -0.514 0.000 0.689 178 G HN 0.268 nan 8.290 nan 0.000 0.522 179 F N 0.000 119.695 119.950 -0.425 0.000 2.286 179 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 179 F CA 0.000 57.584 58.000 -0.693 0.000 1.383 179 F CB 0.000 37.989 39.000 -1.685 0.000 1.145 179 F HN 0.000 nan 8.300 nan 0.000 0.574