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 2c8t_1_H DATA FIRST_RESID 15 DATA SEQUENCE SLTDSVYERL LSERIIFLGS EVNDEIANRL CAQILLLAAE DASKDISLYI DATA SEQUENCE NSPGGSISAG MAIYDTMVLA PCDIATYAMG MAASMGEFLL AAGTKGKRYA DATA SEQUENCE LPHARILMHQ PLXXXXXXXX XIAIQAEQFA VIKKEMFRLN AEFTGQPIER DATA SEQUENCE IEADSDRDRW FTAAEALEYG FVDHIITRAH 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.592 174.600 -0.014 0.000 1.055 15 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 15 S CB 0.000 63.203 63.200 0.006 0.000 0.593 16 L N 1.437 122.644 121.223 -0.027 0.000 1.971 16 L HA -0.030 4.311 4.340 0.003 0.000 0.215 16 L C 2.424 179.249 176.870 -0.075 0.000 1.072 16 L CA 3.575 58.385 54.840 -0.050 0.000 0.758 16 L CB -0.998 41.028 42.059 -0.056 0.000 0.889 16 L HN 0.888 nan 8.230 nan 0.000 0.433 17 T N -0.207 114.309 114.554 -0.064 0.000 2.624 17 T HA -0.241 4.111 4.350 0.003 0.000 0.268 17 T C 1.551 176.242 174.700 -0.015 0.000 1.041 17 T CA 1.855 63.909 62.100 -0.077 0.000 1.159 17 T CB -0.522 68.356 68.868 0.017 0.000 0.863 17 T HN 0.474 nan 8.240 nan 0.000 0.434 18 D N 0.392 120.826 120.400 0.056 0.000 2.117 18 D HA -0.056 4.586 4.640 0.003 0.000 0.198 18 D C 2.400 178.732 176.300 0.053 0.000 0.982 18 D CA 1.088 55.151 54.000 0.104 0.000 0.828 18 D CB -0.549 40.290 40.800 0.064 0.000 0.967 18 D HN 0.326 nan 8.370 nan 0.000 0.464 19 S N 0.061 115.759 115.700 -0.003 0.000 2.370 19 S HA -0.141 4.330 4.470 0.003 0.000 0.226 19 S C 2.169 176.735 174.600 -0.056 0.000 1.033 19 S CA 1.069 59.256 58.200 -0.023 0.000 1.011 19 S CB -0.273 62.907 63.200 -0.034 0.000 0.852 19 S HN 0.035 nan 8.310 nan 0.000 0.457 20 V N 0.491 120.324 119.914 -0.135 0.000 2.295 20 V HA -0.140 3.982 4.120 0.003 0.000 0.246 20 V C 2.045 178.010 176.094 -0.215 0.000 1.049 20 V CA 2.030 64.192 62.300 -0.229 0.000 1.024 20 V CB -0.903 30.691 31.823 -0.382 0.000 0.648 20 V HN 0.625 nan 8.190 nan 0.000 0.447 21 Y N 0.298 120.551 120.300 -0.078 0.000 2.293 21 Y HA -0.203 4.349 4.550 0.003 0.000 0.291 21 Y C 2.577 178.478 175.900 0.002 0.000 1.137 21 Y CA 1.594 59.662 58.100 -0.053 0.000 1.202 21 Y CB -0.104 38.320 38.460 -0.060 0.000 0.990 21 Y HN 0.308 nan 8.280 nan 0.000 0.537 22 E N 0.008 120.286 120.200 0.131 0.000 2.031 22 E HA -0.208 4.144 4.350 0.003 0.000 0.193 22 E C 2.306 178.942 176.600 0.060 0.000 0.994 22 E CA 0.927 57.378 56.400 0.085 0.000 0.800 22 E CB -0.086 29.646 29.700 0.053 0.000 0.752 22 E HN 0.341 nan 8.360 nan 0.000 0.447 23 R N 0.189 120.706 120.500 0.028 0.000 2.103 23 R HA -0.179 4.162 4.340 0.003 0.000 0.242 23 R C 2.335 178.655 176.300 0.034 0.000 1.142 23 R CA 0.932 57.041 56.100 0.015 0.000 0.960 23 R CB -0.438 29.851 30.300 -0.017 0.000 0.858 23 R HN 0.156 nan 8.270 nan 0.000 0.439 24 L N 0.730 121.983 121.223 0.049 0.000 2.201 24 L HA -0.099 4.243 4.340 0.003 0.000 0.212 24 L C 2.055 179.002 176.870 0.128 0.000 1.105 24 L CA 1.133 56.027 54.840 0.090 0.000 0.775 24 L CB -0.453 41.684 42.059 0.129 0.000 0.913 24 L HN 0.107 nan 8.230 nan 0.000 0.440 25 L N -1.592 119.707 121.223 0.127 0.000 2.217 25 L HA -0.056 4.286 4.340 0.003 0.000 0.211 25 L C 2.295 179.214 176.870 0.081 0.000 1.107 25 L CA 1.297 56.207 54.840 0.117 0.000 0.783 25 L CB -0.447 41.678 42.059 0.110 0.000 0.919 25 L HN 0.128 nan 8.230 nan 0.000 0.442 26 S N -0.434 115.304 115.700 0.063 0.000 2.515 26 S HA -0.025 4.447 4.470 0.003 0.000 0.231 26 S C 1.258 175.885 174.600 0.045 0.000 0.987 26 S CA 0.601 58.829 58.200 0.046 0.000 0.936 26 S CB -0.236 62.984 63.200 0.033 0.000 0.766 26 S HN 0.463 nan 8.310 nan 0.000 0.528 27 E N 0.973 121.207 120.200 0.056 0.000 2.451 27 E HA 0.140 4.492 4.350 0.003 0.000 0.194 27 E C -0.157 176.483 176.600 0.068 0.000 1.027 27 E CA -0.130 56.303 56.400 0.054 0.000 0.914 27 E CB 0.143 29.873 29.700 0.051 0.000 1.054 27 E HN 0.285 nan 8.360 nan 0.000 0.461 28 R N 0.073 120.617 120.500 0.072 0.000 3.516 28 R HA -0.191 4.150 4.340 0.003 0.000 0.271 28 R C -0.102 176.262 176.300 0.105 0.000 1.098 28 R CA 0.664 56.811 56.100 0.078 0.000 0.732 28 R CB -2.860 27.478 30.300 0.062 0.000 1.152 28 R HN 0.240 nan 8.270 nan 0.000 0.455 29 I N 0.828 121.480 120.570 0.136 0.000 2.433 29 I HA 0.528 4.699 4.170 0.003 0.000 0.292 29 I C 0.477 176.742 176.117 0.247 0.000 1.001 29 I CA -0.796 60.618 61.300 0.189 0.000 1.119 29 I CB 1.891 40.008 38.000 0.196 0.000 1.289 29 I HN 0.003 nan 8.210 nan 0.000 0.438 30 I N 4.988 125.687 120.570 0.215 0.000 2.865 30 I HA 0.449 4.621 4.170 0.003 0.000 0.302 30 I C -1.488 174.706 176.117 0.129 0.000 1.140 30 I CA -0.587 60.849 61.300 0.226 0.000 1.021 30 I CB 2.850 40.925 38.000 0.126 0.000 1.233 30 I HN 0.315 nan 8.210 nan 0.000 0.427 31 F N 5.326 125.331 119.950 0.093 0.000 2.518 31 F HA 0.437 4.965 4.527 0.002 0.000 0.323 31 F C -0.505 175.307 175.800 0.020 0.000 1.129 31 F CA -0.634 57.414 58.000 0.080 0.000 0.920 31 F CB 1.841 40.853 39.000 0.020 0.000 1.160 31 F HN 0.095 nan 8.300 nan 0.000 0.440 32 L N 3.605 124.930 121.223 0.170 0.000 2.283 32 L HA 0.628 4.970 4.340 0.003 0.000 0.281 32 L C 0.403 177.379 176.870 0.176 0.000 1.033 32 L CA 0.241 55.162 54.840 0.134 0.000 0.848 32 L CB 0.704 42.819 42.059 0.093 0.000 1.226 32 L HN 0.710 nan 8.230 nan 0.000 0.429 33 G N 1.994 110.891 108.800 0.162 0.000 3.519 33 G HA2 0.387 4.349 3.960 0.003 0.000 0.269 33 G HA3 0.387 4.349 3.960 0.003 0.000 0.269 33 G C 0.063 175.017 174.900 0.091 0.000 1.028 33 G CA 0.612 45.813 45.100 0.168 0.000 0.809 33 G HN 0.726 nan 8.290 nan 0.000 0.521 34 S N -1.155 114.585 115.700 0.066 0.000 2.800 34 S HA 0.485 4.957 4.470 0.003 0.000 0.293 34 S C -0.957 173.668 174.600 0.042 0.000 1.209 34 S CA -0.644 57.583 58.200 0.044 0.000 0.884 34 S CB 1.312 64.528 63.200 0.026 0.000 1.244 34 S HN 0.005 nan 8.310 nan 0.000 0.540 35 E N 0.770 120.989 120.200 0.030 0.000 2.694 35 E HA 0.184 4.536 4.350 0.003 0.000 0.250 35 E C -0.552 176.068 176.600 0.032 0.000 0.963 35 E CA 0.042 56.460 56.400 0.029 0.000 0.949 35 E CB 0.194 29.907 29.700 0.020 0.000 0.911 35 E HN 0.486 nan 8.360 nan 0.000 0.500 36 V N 7.148 127.086 119.914 0.040 0.000 2.324 36 V HA 0.029 4.151 4.120 0.003 0.000 0.244 36 V C 0.443 176.557 176.094 0.032 0.000 1.144 36 V CA -0.228 62.097 62.300 0.041 0.000 1.158 36 V CB -1.188 30.666 31.823 0.051 0.000 1.254 36 V HN 0.636 nan 8.190 nan 0.000 0.492 37 N N 2.380 121.095 118.700 0.026 0.000 2.592 37 N HA 0.274 5.015 4.740 0.003 0.000 0.292 37 N C 0.393 175.915 175.510 0.020 0.000 1.260 37 N CA -0.795 52.267 53.050 0.020 0.000 0.910 37 N CB 1.191 39.687 38.487 0.014 0.000 1.257 37 N HN 0.133 nan 8.380 nan 0.000 0.569 38 D N -0.060 120.350 120.400 0.017 0.000 2.123 38 D HA -0.184 4.458 4.640 0.003 0.000 0.196 38 D C 1.368 177.678 176.300 0.016 0.000 0.992 38 D CA 1.549 55.560 54.000 0.017 0.000 0.833 38 D CB -0.097 40.711 40.800 0.014 0.000 0.954 38 D HN 0.763 nan 8.370 nan 0.000 0.455 39 E N 0.849 121.057 120.200 0.013 0.000 2.023 39 E HA -0.147 4.204 4.350 0.003 0.000 0.196 39 E C 2.155 178.762 176.600 0.011 0.000 1.003 39 E CA 0.928 57.334 56.400 0.010 0.000 0.809 39 E CB -0.484 29.220 29.700 0.007 0.000 0.755 39 E HN 0.256 nan 8.360 nan 0.000 0.449 40 I N 0.456 121.032 120.570 0.011 0.000 2.226 40 I HA -0.298 3.874 4.170 0.003 0.000 0.245 40 I C 2.376 178.505 176.117 0.021 0.000 1.100 40 I CA 1.116 62.423 61.300 0.012 0.000 1.374 40 I CB -0.398 37.609 38.000 0.012 0.000 1.057 40 I HN 0.273 nan 8.210 nan 0.000 0.413 41 A N 0.889 123.726 122.820 0.027 0.000 1.873 41 A HA -0.283 4.038 4.320 0.003 0.000 0.218 41 A C 2.083 179.685 177.584 0.031 0.000 1.193 41 A CA 2.328 54.386 52.037 0.035 0.000 0.629 41 A CB -0.853 18.169 19.000 0.036 0.000 0.826 41 A HN 0.420 nan 8.150 nan 0.000 0.447 42 N N -0.570 118.144 118.700 0.024 0.000 2.061 42 N HA -0.172 4.569 4.740 0.003 0.000 0.193 42 N C 1.863 177.386 175.510 0.020 0.000 1.030 42 N CA 1.415 54.478 53.050 0.021 0.000 0.856 42 N CB -0.494 38.003 38.487 0.017 0.000 1.023 42 N HN 0.489 nan 8.380 nan 0.000 0.424 43 R N 0.681 121.191 120.500 0.017 0.000 2.081 43 R HA -0.028 4.314 4.340 0.003 0.000 0.235 43 R C 2.198 178.510 176.300 0.021 0.000 1.131 43 R CA 0.721 56.829 56.100 0.015 0.000 0.960 43 R CB -0.438 29.865 30.300 0.005 0.000 0.856 43 R HN 0.263 nan 8.270 nan 0.000 0.436 44 L N -0.131 121.108 121.223 0.026 0.000 2.027 44 L HA -0.253 4.088 4.340 0.003 0.000 0.206 44 L C 2.634 179.525 176.870 0.036 0.000 1.074 44 L CA 1.341 56.202 54.840 0.036 0.000 0.745 44 L CB -0.386 41.700 42.059 0.045 0.000 0.898 44 L HN 0.384 nan 8.230 nan 0.000 0.433 45 C N -0.486 118.834 119.300 0.033 0.000 2.413 45 C HA -0.207 4.255 4.460 0.003 0.000 0.276 45 C C 3.066 178.070 174.990 0.024 0.000 1.236 45 C CA 0.768 59.803 59.018 0.028 0.000 1.735 45 C CB -1.096 26.661 27.740 0.027 0.000 2.031 45 C HN 0.662 nan 8.230 nan 0.000 0.474 46 A N -0.164 122.670 122.820 0.023 0.000 1.892 46 A HA -0.309 4.012 4.320 0.003 0.000 0.218 46 A C 2.043 179.642 177.584 0.025 0.000 1.188 46 A CA 2.138 54.188 52.037 0.022 0.000 0.631 46 A CB -0.776 18.236 19.000 0.020 0.000 0.822 46 A HN 0.758 nan 8.150 nan 0.000 0.447 47 Q N -0.658 119.161 119.800 0.031 0.000 2.061 47 Q HA -0.141 4.201 4.340 0.003 0.000 0.204 47 Q C 2.104 178.126 176.000 0.037 0.000 0.984 47 Q CA 1.758 57.585 55.803 0.039 0.000 0.846 47 Q CB -0.341 28.427 28.738 0.050 0.000 0.902 47 Q HN 0.765 nan 8.270 nan 0.000 0.421 48 I N 0.479 121.069 120.570 0.033 0.000 2.163 48 I HA -0.325 3.846 4.170 0.003 0.000 0.243 48 I C 2.181 178.309 176.117 0.019 0.000 1.085 48 I CA 1.129 62.445 61.300 0.026 0.000 1.347 48 I CB -0.322 37.689 38.000 0.019 0.000 1.044 48 I HN 0.239 nan 8.210 nan 0.000 0.408 49 L N -0.105 121.128 121.223 0.016 0.000 2.046 49 L HA -0.242 4.100 4.340 0.003 0.000 0.208 49 L C 2.593 179.472 176.870 0.016 0.000 1.077 49 L CA 1.026 55.874 54.840 0.013 0.000 0.747 49 L CB -0.544 41.522 42.059 0.012 0.000 0.896 49 L HN 0.295 nan 8.230 nan 0.000 0.432 50 L N -0.187 121.048 121.223 0.020 0.000 1.989 50 L HA -0.225 4.117 4.340 0.003 0.000 0.211 50 L C 2.331 179.215 176.870 0.023 0.000 1.071 50 L CA 1.786 56.640 54.840 0.022 0.000 0.749 50 L CB -0.518 41.557 42.059 0.027 0.000 0.890 50 L HN 0.089 nan 8.230 nan 0.000 0.431 51 L N -0.534 120.706 121.223 0.028 0.000 1.989 51 L HA -0.225 4.117 4.340 0.003 0.000 0.211 51 L C 2.722 179.605 176.870 0.022 0.000 1.071 51 L CA 1.414 56.272 54.840 0.030 0.000 0.749 51 L CB -1.042 41.040 42.059 0.037 0.000 0.890 51 L HN 0.436 nan 8.230 nan 0.000 0.431 52 A N 0.023 122.853 122.820 0.017 0.000 1.917 52 A HA -0.249 4.072 4.320 0.003 0.000 0.219 52 A C 2.479 180.069 177.584 0.010 0.000 1.182 52 A CA 2.040 54.084 52.037 0.011 0.000 0.633 52 A CB -0.738 18.265 19.000 0.005 0.000 0.819 52 A HN 0.460 nan 8.150 nan 0.000 0.448 53 A N -0.729 122.098 122.820 0.012 0.000 1.969 53 A HA -0.117 4.204 4.320 0.003 0.000 0.218 53 A C 1.924 179.515 177.584 0.012 0.000 1.169 53 A CA 1.560 53.604 52.037 0.011 0.000 0.635 53 A CB -0.410 18.596 19.000 0.011 0.000 0.810 53 A HN 0.643 nan 8.150 nan 0.000 0.445 54 E N -1.141 119.068 120.200 0.015 0.000 2.152 54 E HA -0.072 4.279 4.350 0.003 0.000 0.192 54 E C -0.376 176.233 176.600 0.014 0.000 0.983 54 E CA 0.875 57.284 56.400 0.016 0.000 0.818 54 E CB 0.245 29.957 29.700 0.020 0.000 0.758 54 E HN 0.482 nan 8.360 nan 0.000 0.467 55 D N -1.876 118.532 120.400 0.014 0.000 2.369 55 D HA 0.142 4.784 4.640 0.003 0.000 0.212 55 D C -0.621 175.686 176.300 0.012 0.000 1.326 55 D CA -0.081 53.927 54.000 0.013 0.000 0.933 55 D CB 1.197 42.006 40.800 0.015 0.000 1.516 55 D HN -0.023 nan 8.370 nan 0.000 0.557 56 A N 2.301 125.127 122.820 0.009 0.000 2.208 56 A HA 0.037 4.359 4.320 0.003 0.000 0.209 56 A C 1.771 179.359 177.584 0.006 0.000 1.161 56 A CA 1.376 53.417 52.037 0.007 0.000 0.782 56 A CB 0.047 19.050 19.000 0.004 0.000 0.816 56 A HN 0.472 nan 8.150 nan 0.000 0.477 57 S N -0.892 114.813 115.700 0.008 0.000 2.468 57 S HA 0.177 4.648 4.470 0.003 0.000 0.226 57 S C 0.838 175.444 174.600 0.012 0.000 1.051 57 S CA 0.001 58.206 58.200 0.008 0.000 0.943 57 S CB -0.147 63.057 63.200 0.007 0.000 0.810 57 S HN 0.371 nan 8.310 nan 0.000 0.509 58 K N 1.955 122.364 120.400 0.015 0.000 2.295 58 K HA 0.226 4.547 4.320 0.003 0.000 0.270 58 K C -0.723 175.892 176.600 0.025 0.000 1.011 58 K CA -0.326 55.973 56.287 0.020 0.000 0.953 58 K CB 0.309 32.822 32.500 0.022 0.000 0.956 58 K HN 0.273 nan 8.250 nan 0.000 0.477 59 D N 1.366 121.785 120.400 0.032 0.000 2.361 59 D HA 0.144 4.785 4.640 0.003 0.000 0.239 59 D C -0.031 176.297 176.300 0.047 0.000 1.200 59 D CA 0.236 54.259 54.000 0.040 0.000 0.915 59 D CB 0.555 41.388 40.800 0.055 0.000 1.170 59 D HN 0.257 nan 8.370 nan 0.000 0.444 60 I N 0.541 121.140 120.570 0.048 0.000 2.474 60 I HA 0.163 4.335 4.170 0.003 0.000 0.294 60 I C -0.168 175.994 176.117 0.074 0.000 1.005 60 I CA -0.534 60.800 61.300 0.057 0.000 1.113 60 I CB 1.694 39.719 38.000 0.042 0.000 1.289 60 I HN 0.015 nan 8.210 nan 0.000 0.436 61 S N 6.366 122.122 115.700 0.094 0.000 2.433 61 S HA 0.487 4.958 4.470 0.003 0.000 0.310 61 S C -0.688 173.940 174.600 0.046 0.000 1.097 61 S CA -0.430 57.834 58.200 0.106 0.000 1.103 61 S CB 1.144 64.420 63.200 0.126 0.000 0.992 61 S HN 0.348 nan 8.310 nan 0.000 0.469 62 L N 5.034 126.249 121.223 -0.013 0.000 2.298 62 L HA 0.553 4.894 4.340 0.003 0.000 0.284 62 L C -1.748 175.013 176.870 -0.180 0.000 1.013 62 L CA -0.487 54.320 54.840 -0.055 0.000 0.824 62 L CB 0.193 42.243 42.059 -0.016 0.000 1.221 62 L HN 0.551 nan 8.230 nan 0.000 0.418 63 Y N 5.675 125.779 120.300 -0.326 0.000 2.326 63 Y HA 0.549 5.100 4.550 0.002 0.000 0.337 63 Y C 0.033 175.806 175.900 -0.212 0.000 1.023 63 Y CA -0.170 57.701 58.100 -0.381 0.000 1.143 63 Y CB 1.296 39.162 38.460 -0.990 0.000 1.183 63 Y HN 0.455 nan 8.280 nan 0.000 0.485 64 I N 4.043 124.658 120.570 0.075 0.000 2.362 64 I HA 0.283 4.455 4.170 0.003 0.000 0.289 64 I C -0.458 175.743 176.117 0.141 0.000 0.994 64 I CA -0.577 60.781 61.300 0.097 0.000 1.158 64 I CB 1.263 39.300 38.000 0.061 0.000 1.315 64 I HN 0.555 nan 8.210 nan 0.000 0.451 65 N N 4.393 123.188 118.700 0.158 0.000 2.710 65 N HA 0.248 4.990 4.740 0.003 0.000 0.244 65 N C -1.636 173.944 175.510 0.117 0.000 1.321 65 N CA -0.115 53.023 53.050 0.147 0.000 0.758 65 N CB 1.324 39.924 38.487 0.188 0.000 1.284 65 N HN 0.559 nan 8.380 nan 0.000 0.530 66 S N 2.125 117.878 115.700 0.087 0.000 2.546 66 S HA 0.581 5.053 4.470 0.003 0.000 0.272 66 S C -2.423 172.207 174.600 0.051 0.000 1.140 66 S CA -1.125 57.118 58.200 0.071 0.000 0.920 66 S CB 1.694 64.940 63.200 0.078 0.000 1.083 66 S HN 0.254 nan 8.310 nan 0.000 0.476 67 P HA 0.251 nan 4.420 nan 0.000 0.249 67 P C 1.033 178.355 177.300 0.037 0.000 1.241 67 P CA 1.040 64.152 63.100 0.020 0.000 0.781 67 P CB -0.501 31.201 31.700 0.004 0.000 1.088 68 G N -0.459 108.373 108.800 0.055 0.000 2.498 68 G HA2 0.161 4.122 3.960 0.003 0.000 0.245 68 G HA3 0.161 4.122 3.960 0.003 0.000 0.245 68 G C 0.021 174.957 174.900 0.061 0.000 1.204 68 G CA -0.127 45.015 45.100 0.070 0.000 0.933 68 G HN 0.703 nan 8.290 nan 0.000 0.574 69 G N -2.058 106.783 108.800 0.068 0.000 2.332 69 G HA2 0.530 4.491 3.960 0.003 0.000 0.265 69 G HA3 0.530 4.491 3.960 0.003 0.000 0.265 69 G C 0.313 175.242 174.900 0.049 0.000 1.329 69 G CA 1.010 46.143 45.100 0.055 0.000 0.949 69 G HN 2.420 nan 8.290 nan 0.000 0.476 70 S N -0.286 115.437 115.700 0.038 0.000 2.702 70 S HA 0.090 4.562 4.470 0.003 0.000 0.314 70 S C 1.873 176.483 174.600 0.016 0.000 1.244 70 S CA 0.497 58.718 58.200 0.034 0.000 1.058 70 S CB -0.229 62.987 63.200 0.026 0.000 0.783 70 S HN 0.667 nan 8.310 nan 0.000 0.503 71 I N 4.381 124.963 120.570 0.020 0.000 2.127 71 I HA -0.222 3.950 4.170 0.003 0.000 0.241 71 I C 2.675 178.747 176.117 -0.075 0.000 1.075 71 I CA 1.828 63.087 61.300 -0.069 0.000 1.334 71 I CB -0.697 37.250 38.000 -0.088 0.000 1.040 71 I HN 0.911 nan 8.210 nan 0.000 0.405 72 S N 1.214 116.905 115.700 -0.016 0.000 2.382 72 S HA -0.132 4.340 4.470 0.003 0.000 0.228 72 S C 2.209 176.814 174.600 0.008 0.000 1.027 72 S CA 0.840 59.036 58.200 -0.007 0.000 0.991 72 S CB -0.667 62.545 63.200 0.020 0.000 0.823 72 S HN 0.437 nan 8.310 nan 0.000 0.469 73 A N 2.336 125.165 122.820 0.014 0.000 1.865 73 A HA 0.138 4.459 4.320 0.003 0.000 0.217 73 A C 2.465 180.070 177.584 0.035 0.000 1.191 73 A CA 1.735 53.787 52.037 0.026 0.000 0.623 73 A CB -1.838 17.178 19.000 0.026 0.000 0.826 73 A HN 0.650 nan 8.150 nan 0.000 0.444 74 G N -1.347 107.464 108.800 0.018 0.000 2.432 74 G HA2 -0.198 3.763 3.960 0.003 0.000 0.219 74 G HA3 -0.198 3.763 3.960 0.003 0.000 0.219 74 G C 1.472 176.417 174.900 0.074 0.000 1.135 74 G CA 1.524 46.647 45.100 0.038 0.000 0.767 74 G HN 0.409 nan 8.290 nan 0.000 0.550 75 M N 1.091 120.701 119.600 0.016 0.000 2.254 75 M HA 0.331 4.813 4.480 0.003 0.000 0.265 75 M C 2.677 179.082 176.300 0.174 0.000 1.066 75 M CA 1.077 56.428 55.300 0.085 0.000 1.123 75 M CB -0.338 32.254 32.600 -0.013 0.000 1.388 75 M HN 0.224 nan 8.290 nan 0.000 0.425 76 A N 0.296 123.178 122.820 0.103 0.000 1.883 76 A HA -0.167 4.155 4.320 0.003 0.000 0.217 76 A C 2.150 179.794 177.584 0.100 0.000 1.186 76 A CA 1.993 54.083 52.037 0.087 0.000 0.624 76 A CB -1.100 17.933 19.000 0.056 0.000 0.822 76 A HN 0.542 nan 8.150 nan 0.000 0.444 77 I N -1.934 118.707 120.570 0.118 0.000 2.163 77 I HA -0.297 3.874 4.170 0.003 0.000 0.243 77 I C 2.512 178.722 176.117 0.155 0.000 1.085 77 I CA 2.061 63.433 61.300 0.120 0.000 1.347 77 I CB -0.650 37.426 38.000 0.127 0.000 1.044 77 I HN 0.540 nan 8.210 nan 0.000 0.408 78 Y N 2.315 122.698 120.300 0.139 0.000 2.081 78 Y HA -0.360 4.193 4.550 0.005 0.000 0.280 78 Y C 2.219 178.196 175.900 0.129 0.000 1.163 78 Y CA 1.970 60.181 58.100 0.185 0.000 1.135 78 Y CB -0.610 38.078 38.460 0.379 0.000 0.970 78 Y HN 0.192 nan 8.280 nan 0.000 0.498 79 D N -0.616 119.758 120.400 -0.044 0.000 2.133 79 D HA -0.196 4.446 4.640 0.003 0.000 0.192 79 D C 2.151 178.364 176.300 -0.145 0.000 1.001 79 D CA 2.322 56.241 54.000 -0.134 0.000 0.844 79 D CB -0.566 40.249 40.800 0.025 0.000 0.944 79 D HN 0.458 nan 8.370 nan 0.000 0.447 80 T N 0.435 114.951 114.554 -0.065 0.000 2.821 80 T HA -0.101 4.250 4.350 0.003 0.000 0.267 80 T C 2.151 176.806 174.700 -0.075 0.000 1.046 80 T CA 0.893 62.965 62.100 -0.047 0.000 1.139 80 T CB -0.138 68.726 68.868 -0.006 0.000 0.871 80 T HN 0.156 nan 8.240 nan 0.000 0.454 81 M N 0.643 120.183 119.600 -0.100 0.000 2.065 81 M HA -0.119 4.363 4.480 0.003 0.000 0.259 81 M C 2.476 178.680 176.300 -0.160 0.000 1.069 81 M CA 1.436 56.669 55.300 -0.111 0.000 1.110 81 M CB -0.732 31.810 32.600 -0.097 0.000 1.328 81 M HN 0.080 nan 8.290 nan 0.000 0.405 82 V N 0.401 120.142 119.914 -0.288 0.000 2.295 82 V HA -0.263 3.859 4.120 0.003 0.000 0.246 82 V C 2.321 178.336 176.094 -0.132 0.000 1.049 82 V CA 1.674 63.824 62.300 -0.251 0.000 1.024 82 V CB -0.706 30.888 31.823 -0.381 0.000 0.648 82 V HN 0.403 nan 8.190 nan 0.000 0.447 83 L N 1.028 122.182 121.223 -0.115 0.000 1.990 83 L HA 0.003 4.345 4.340 0.003 0.000 0.213 83 L C 1.596 178.439 176.870 -0.045 0.000 1.072 83 L CA 1.835 56.638 54.840 -0.063 0.000 0.755 83 L CB -0.816 41.215 42.059 -0.047 0.000 0.889 83 L HN 0.254 nan 8.230 nan 0.000 0.432 84 A N -0.199 122.594 122.820 -0.045 0.000 2.545 84 A HA 0.188 4.510 4.320 0.003 0.000 0.253 84 A C -1.396 176.172 177.584 -0.026 0.000 1.074 84 A CA -0.526 51.494 52.037 -0.028 0.000 0.760 84 A CB -0.552 18.435 19.000 -0.022 0.000 1.005 84 A HN 0.370 nan 8.150 nan 0.000 0.506 85 P HA -0.077 nan 4.420 nan 0.000 0.218 85 P C 0.560 177.854 177.300 -0.011 0.000 1.148 85 P CA 1.135 64.227 63.100 -0.013 0.000 0.822 85 P CB -0.411 31.285 31.700 -0.007 0.000 0.784 86 C N -1.231 118.064 119.300 -0.007 0.000 2.520 86 C HA 0.424 4.886 4.460 0.003 0.000 0.376 86 C C 0.481 175.467 174.990 -0.007 0.000 1.268 86 C CA -1.504 57.513 59.018 -0.002 0.000 2.414 86 C CB -0.243 27.501 27.740 0.006 0.000 2.521 86 C HN 0.071 nan 8.230 nan 0.000 0.618 87 D N 0.415 120.814 120.400 -0.002 0.000 2.400 87 D HA 0.350 4.991 4.640 0.003 0.000 0.238 87 D C -0.309 175.989 176.300 -0.003 0.000 1.157 87 D CA 0.493 54.489 54.000 -0.006 0.000 0.889 87 D CB 0.411 41.213 40.800 0.003 0.000 1.199 87 D HN 0.561 nan 8.370 nan 0.000 0.436 88 I N 1.636 122.195 120.570 -0.019 0.000 2.420 88 I HA 0.320 4.492 4.170 0.003 0.000 0.282 88 I C -0.056 176.044 176.117 -0.027 0.000 1.019 88 I CA -0.637 60.654 61.300 -0.015 0.000 1.130 88 I CB 1.467 39.450 38.000 -0.028 0.000 1.262 88 I HN 0.287 nan 8.210 nan 0.000 0.454 89 A N 4.473 127.302 122.820 0.014 0.000 2.401 89 A HA 0.660 4.982 4.320 0.003 0.000 0.259 89 A C 0.049 177.595 177.584 -0.064 0.000 1.103 89 A CA 0.079 52.118 52.037 0.004 0.000 0.789 89 A CB 0.330 19.416 19.000 0.143 0.000 1.035 89 A HN 0.584 nan 8.150 nan 0.000 0.491 90 T N 2.174 116.601 114.554 -0.213 0.000 2.807 90 T HA 0.564 4.916 4.350 0.003 0.000 0.279 90 T C -1.493 172.999 174.700 -0.346 0.000 0.993 90 T CA 0.168 62.143 62.100 -0.208 0.000 0.970 90 T CB 0.388 69.151 68.868 -0.175 0.000 0.950 90 T HN 0.402 nan 8.240 nan 0.000 0.441 91 Y N 1.202 121.369 120.300 -0.222 0.000 2.326 91 Y HA 0.575 5.126 4.550 0.002 0.000 0.329 91 Y C 0.225 176.083 175.900 -0.070 0.000 0.973 91 Y CA -1.210 56.775 58.100 -0.191 0.000 1.162 91 Y CB 1.381 39.478 38.460 -0.605 0.000 1.147 91 Y HN 0.761 nan 8.280 nan 0.000 0.456 92 A N 5.571 128.468 122.820 0.130 0.000 2.350 92 A HA 0.513 4.835 4.320 0.003 0.000 0.293 92 A C -0.230 177.466 177.584 0.186 0.000 1.231 92 A CA -0.366 51.744 52.037 0.121 0.000 0.883 92 A CB -0.090 18.956 19.000 0.077 0.000 1.133 92 A HN 0.827 nan 8.150 nan 0.000 0.533 93 M N 4.777 124.500 119.600 0.204 0.000 2.018 93 M HA 0.509 4.990 4.480 0.003 0.000 0.311 93 M C 0.679 177.089 176.300 0.184 0.000 0.928 93 M CA 0.951 56.390 55.300 0.231 0.000 0.911 93 M CB 0.463 33.252 32.600 0.314 0.000 1.447 93 M HN 1.384 nan 8.290 nan 0.000 0.407 94 G N 4.571 113.467 108.800 0.160 0.000 4.315 94 G HA2 -0.258 3.704 3.960 0.003 0.000 0.280 94 G HA3 -0.258 3.704 3.960 0.003 0.000 0.280 94 G C -0.395 174.570 174.900 0.108 0.000 1.649 94 G CA 0.270 45.447 45.100 0.128 0.000 1.108 94 G HN 0.730 nan 8.290 nan 0.000 0.667 95 M N 1.058 120.713 119.600 0.093 0.000 2.326 95 M HA 0.725 5.207 4.480 0.003 0.000 0.292 95 M C -1.160 175.176 176.300 0.060 0.000 1.081 95 M CA -0.258 55.083 55.300 0.068 0.000 0.919 95 M CB 2.067 34.691 32.600 0.041 0.000 1.634 95 M HN 1.647 nan 8.290 nan 0.000 0.451 96 A N 3.976 126.819 122.820 0.038 0.000 2.360 96 A HA 0.877 5.199 4.320 0.003 0.000 0.309 96 A C -0.998 176.585 177.584 -0.001 0.000 1.311 96 A CA -0.388 51.659 52.037 0.016 0.000 0.805 96 A CB 0.567 19.557 19.000 -0.017 0.000 1.144 96 A HN 1.003 nan 8.150 nan 0.000 0.486 97 A N 1.925 124.763 122.820 0.030 0.000 2.380 97 A HA 0.886 5.208 4.320 0.003 0.000 0.315 97 A C 0.808 178.446 177.584 0.089 0.000 1.101 97 A CA 0.297 52.362 52.037 0.048 0.000 0.771 97 A CB 0.757 19.774 19.000 0.028 0.000 1.287 97 A HN 1.844 nan 8.150 nan 0.000 0.436 98 S N -0.473 115.314 115.700 0.145 0.000 4.050 98 S HA -0.261 4.211 4.470 0.003 0.000 0.602 98 S C 1.631 176.328 174.600 0.161 0.000 2.030 98 S CA 1.654 59.964 58.200 0.184 0.000 4.208 98 S CB -0.893 62.429 63.200 0.203 0.000 0.290 98 S HN 0.867 nan 8.310 nan 0.000 0.615 99 M N 1.492 121.166 119.600 0.124 0.000 2.346 99 M HA -0.064 4.418 4.480 0.003 0.000 0.263 99 M C 2.259 178.668 176.300 0.181 0.000 1.064 99 M CA 1.945 57.322 55.300 0.128 0.000 1.083 99 M CB -2.179 30.448 32.600 0.044 0.000 1.399 99 M HN 0.718 nan 8.290 nan 0.000 0.435 100 G N -0.218 108.659 108.800 0.128 0.000 2.402 100 G HA2 -0.221 3.741 3.960 0.003 0.000 0.216 100 G HA3 -0.221 3.741 3.960 0.003 0.000 0.216 100 G C 1.501 176.453 174.900 0.087 0.000 1.162 100 G CA 0.723 45.884 45.100 0.102 0.000 0.777 100 G HN 0.492 nan 8.290 nan 0.000 0.539 101 E N 0.344 120.587 120.200 0.071 0.000 2.051 101 E HA -0.173 4.178 4.350 0.003 0.000 0.192 101 E C 2.136 178.802 176.600 0.110 0.000 0.991 101 E CA 0.837 57.232 56.400 -0.008 0.000 0.799 101 E CB -0.459 29.184 29.700 -0.095 0.000 0.748 101 E HN 0.353 nan 8.360 nan 0.000 0.449 102 F N 1.427 121.423 119.950 0.078 0.000 2.091 102 F HA -0.227 4.301 4.527 0.002 0.000 0.299 102 F C 2.321 178.165 175.800 0.075 0.000 1.103 102 F CA 1.696 59.786 58.000 0.149 0.000 1.228 102 F CB -0.243 38.834 39.000 0.128 0.000 0.984 102 F HN 0.001 nan 8.300 nan 0.000 0.477 103 L N -0.566 120.808 121.223 0.253 0.000 2.093 103 L HA -0.179 4.163 4.340 0.003 0.000 0.208 103 L C 2.401 179.236 176.870 -0.058 0.000 1.085 103 L CA 0.858 55.765 54.840 0.111 0.000 0.755 103 L CB -0.836 41.328 42.059 0.176 0.000 0.904 103 L HN 0.294 nan 8.230 nan 0.000 0.435 104 L N 0.622 121.824 121.223 -0.035 0.000 1.990 104 L HA -0.221 4.121 4.340 0.003 0.000 0.213 104 L C 2.620 179.396 176.870 -0.158 0.000 1.072 104 L CA 2.207 56.999 54.840 -0.079 0.000 0.755 104 L CB -0.664 41.362 42.059 -0.054 0.000 0.889 104 L HN 0.149 nan 8.230 nan 0.000 0.432 105 A N -0.689 122.037 122.820 -0.157 0.000 2.019 105 A HA 0.017 4.339 4.320 0.003 0.000 0.219 105 A C 2.270 179.444 177.584 -0.683 0.000 1.164 105 A CA 1.407 53.319 52.037 -0.210 0.000 0.644 105 A CB -1.050 17.993 19.000 0.070 0.000 0.805 105 A HN 0.613 nan 8.150 nan 0.000 0.449 106 A N -0.221 122.038 122.820 -0.935 0.000 2.238 106 A HA 0.444 4.765 4.320 0.003 0.000 0.208 106 A C 1.393 178.652 177.584 -0.541 0.000 1.177 106 A CA 0.587 51.850 52.037 -1.291 0.000 0.804 106 A CB -0.991 17.468 19.000 -0.902 0.000 0.823 106 A HN 0.688 nan 8.150 nan 0.000 0.482 107 G N -0.406 108.173 108.800 -0.368 0.000 2.614 107 G HA2 0.349 4.311 3.960 0.003 0.000 0.239 107 G HA3 0.349 4.311 3.960 0.003 0.000 0.239 107 G C 0.136 174.910 174.900 -0.210 0.000 1.240 107 G CA 0.080 45.043 45.100 -0.229 0.000 0.842 107 G HN 0.207 nan 8.290 nan 0.000 0.584 108 T N 2.474 116.944 114.554 -0.140 0.000 2.822 108 T HA 0.047 4.399 4.350 0.003 0.000 0.288 108 T C 0.728 175.352 174.700 -0.128 0.000 0.991 108 T CA 0.349 62.386 62.100 -0.106 0.000 1.176 108 T CB 0.190 69.019 68.868 -0.065 0.000 0.951 108 T HN 0.363 nan 8.240 nan 0.000 0.526 109 K N 2.553 122.887 120.400 -0.110 0.000 2.484 109 K HA 0.232 4.553 4.320 0.003 0.000 0.280 109 K C 1.489 178.020 176.600 -0.114 0.000 1.013 109 K CA 0.686 56.900 56.287 -0.122 0.000 1.029 109 K CB 0.357 32.806 32.500 -0.085 0.000 0.902 109 K HN 0.973 nan 8.250 nan 0.000 0.481 110 G N 3.038 111.742 108.800 -0.161 0.000 2.279 110 G HA2 -0.278 3.683 3.960 0.003 0.000 0.223 110 G HA3 -0.278 3.683 3.960 0.003 0.000 0.223 110 G C 0.453 175.272 174.900 -0.135 0.000 1.015 110 G CA -0.136 44.899 45.100 -0.109 0.000 0.621 110 G HN 0.552 nan 8.290 nan 0.000 0.506 111 K N 0.482 120.750 120.400 -0.221 0.000 2.726 111 K HA 0.374 4.695 4.320 0.003 0.000 0.209 111 K C 0.284 176.554 176.600 -0.550 0.000 1.082 111 K CA -0.349 55.763 56.287 -0.293 0.000 1.081 111 K CB 0.671 33.152 32.500 -0.032 0.000 0.830 111 K HN 0.207 nan 8.250 nan 0.000 0.470 112 R N 0.634 120.733 120.500 -0.668 0.000 2.295 112 R HA 0.340 4.681 4.340 0.003 0.000 0.324 112 R C -1.123 174.760 176.300 -0.695 0.000 0.968 112 R CA -0.408 55.361 56.100 -0.552 0.000 0.837 112 R CB 0.671 30.767 30.300 -0.340 0.000 1.133 112 R HN 0.029 nan 8.270 nan 0.000 0.450 113 Y N 0.509 120.615 120.300 -0.324 0.000 2.485 113 Y HA 0.704 5.255 4.550 0.002 0.000 0.345 113 Y C 0.029 175.881 175.900 -0.080 0.000 0.998 113 Y CA -1.175 56.803 58.100 -0.203 0.000 1.059 113 Y CB 2.211 40.462 38.460 -0.349 0.000 1.234 113 Y HN 0.560 nan 8.280 nan 0.000 0.461 114 A N 3.194 126.115 122.820 0.169 0.000 2.343 114 A HA 0.741 5.063 4.320 0.003 0.000 0.316 114 A C -1.099 176.595 177.584 0.184 0.000 1.104 114 A CA -0.760 51.370 52.037 0.154 0.000 0.768 114 A CB 0.714 19.778 19.000 0.107 0.000 1.213 114 A HN 0.780 nan 8.150 nan 0.000 0.456 115 L N 2.686 124.024 121.223 0.191 0.000 2.436 115 L HA 0.237 4.579 4.340 0.003 0.000 0.265 115 L C -1.399 175.537 176.870 0.109 0.000 1.168 115 L CA -1.717 53.226 54.840 0.171 0.000 0.815 115 L CB 0.853 43.032 42.059 0.199 0.000 1.109 115 L HN 0.507 nan 8.230 nan 0.000 0.462 116 P HA -0.149 nan 4.420 nan 0.000 0.217 116 P C 0.607 177.793 177.300 -0.190 0.000 1.148 116 P CA 1.613 64.642 63.100 -0.119 0.000 0.828 116 P CB 0.137 31.683 31.700 -0.257 0.000 0.783 117 H N -2.216 116.920 119.070 0.110 0.000 2.652 117 H HA 0.456 5.014 4.556 0.003 0.000 0.274 117 H C 0.694 176.096 175.328 0.122 0.000 1.021 117 H CA -0.358 55.757 56.048 0.112 0.000 1.187 117 H CB -0.129 29.688 29.762 0.091 0.000 1.505 117 H HN 0.048 nan 8.280 nan 0.000 0.530 118 A N 2.310 125.252 122.820 0.203 0.000 2.520 118 A HA 0.248 4.569 4.320 0.003 0.000 0.235 118 A C 0.632 178.325 177.584 0.183 0.000 1.065 118 A CA -0.067 52.074 52.037 0.174 0.000 0.764 118 A CB 0.105 19.197 19.000 0.153 0.000 1.002 118 A HN 0.597 nan 8.150 nan 0.000 0.502 119 R N 0.905 121.509 120.500 0.173 0.000 2.673 119 R HA 0.688 5.030 4.340 0.003 0.000 0.281 119 R C -2.124 174.276 176.300 0.166 0.000 0.991 119 R CA -0.763 55.477 56.100 0.232 0.000 0.896 119 R CB 1.024 31.530 30.300 0.343 0.000 1.201 119 R HN 0.347 nan 8.270 nan 0.000 0.457 120 I N 3.063 123.739 120.570 0.177 0.000 2.354 120 I HA 0.333 4.504 4.170 0.003 0.000 0.292 120 I C -0.447 175.764 176.117 0.156 0.000 0.989 120 I CA -0.773 60.526 61.300 -0.001 0.000 1.188 120 I CB 1.772 39.553 38.000 -0.365 0.000 1.342 120 I HN 0.402 nan 8.210 nan 0.000 0.457 121 L N 6.647 127.923 121.223 0.088 0.000 2.333 121 L HA 0.532 4.874 4.340 0.003 0.000 0.280 121 L C -0.247 176.714 176.870 0.152 0.000 1.004 121 L CA -0.491 54.456 54.840 0.178 0.000 0.820 121 L CB 1.514 43.644 42.059 0.118 0.000 1.247 121 L HN 0.555 nan 8.230 nan 0.000 0.416 122 M N 3.003 122.754 119.600 0.253 0.000 2.249 122 M HA 0.300 4.782 4.480 0.003 0.000 0.351 122 M C -0.716 175.778 176.300 0.323 0.000 1.180 122 M CA -0.135 55.335 55.300 0.283 0.000 1.127 122 M CB 1.002 33.817 32.600 0.357 0.000 1.546 122 M HN 0.433 nan 8.290 nan 0.000 0.461 123 H N 1.067 120.248 119.070 0.185 0.000 3.042 123 H HA 0.214 4.772 4.556 0.003 0.000 0.345 123 H C -1.181 174.255 175.328 0.180 0.000 1.052 123 H CA -0.744 55.397 56.048 0.156 0.000 1.311 123 H CB 1.251 31.080 29.762 0.112 0.000 1.810 123 H HN 0.578 nan 8.280 nan 0.000 0.505 124 Q N 6.233 125.870 119.800 -0.272 0.000 2.242 124 Q HA 0.204 4.545 4.340 0.003 0.000 0.284 124 Q C -2.331 173.422 176.000 -0.412 0.000 1.130 124 Q CA -0.966 54.732 55.803 -0.175 0.000 0.940 124 Q CB 0.593 29.292 28.738 -0.066 0.000 1.146 124 Q HN 0.448 nan 8.270 nan 0.000 0.388 125 P HA 0.236 nan 4.420 nan 0.000 0.286 125 P C -0.471 176.899 177.300 0.117 0.000 1.261 125 P CA -0.492 62.581 63.100 -0.045 0.000 0.821 125 P CB 0.701 32.402 31.700 0.002 0.000 1.013 137 A N 1.453 124.275 122.820 0.003 0.000 1.908 137 A HA -0.158 4.163 4.320 0.003 0.000 0.218 137 A C 2.079 179.672 177.584 0.016 0.000 1.181 137 A CA 2.192 54.235 52.037 0.010 0.000 0.627 137 A CB -0.708 18.297 19.000 0.009 0.000 0.818 137 A HN 0.424 nan 8.150 nan 0.000 0.445 138 I N -0.021 120.557 120.570 0.013 0.000 2.163 138 I HA -0.322 3.850 4.170 0.003 0.000 0.243 138 I C 2.675 178.808 176.117 0.026 0.000 1.085 138 I CA 1.862 63.172 61.300 0.017 0.000 1.347 138 I CB -0.520 37.487 38.000 0.012 0.000 1.044 138 I HN 0.406 nan 8.210 nan 0.000 0.408 139 Q N 0.301 120.113 119.800 0.020 0.000 2.226 139 Q HA -0.139 4.203 4.340 0.003 0.000 0.204 139 Q C 2.424 178.461 176.000 0.062 0.000 0.975 139 Q CA 1.447 57.267 55.803 0.028 0.000 0.866 139 Q CB -0.382 28.354 28.738 -0.003 0.000 0.915 139 Q HN 0.621 nan 8.270 nan 0.000 0.440 140 A N 1.533 124.384 122.820 0.053 0.000 1.855 140 A HA -0.239 4.083 4.320 0.003 0.000 0.215 140 A C 1.863 179.515 177.584 0.113 0.000 1.191 140 A CA 1.469 53.561 52.037 0.092 0.000 0.613 140 A CB -0.466 18.568 19.000 0.057 0.000 0.829 140 A HN 0.313 nan 8.150 nan 0.000 0.442 141 E N -0.309 119.931 120.200 0.067 0.000 2.065 141 E HA -0.286 4.065 4.350 0.003 0.000 0.201 141 E C 2.358 178.989 176.600 0.051 0.000 1.016 141 E CA 1.904 58.333 56.400 0.049 0.000 0.818 141 E CB -0.230 29.489 29.700 0.031 0.000 0.749 141 E HN 0.722 nan 8.360 nan 0.000 0.453 142 Q N -0.500 119.338 119.800 0.063 0.000 2.096 142 Q HA -0.199 4.143 4.340 0.003 0.000 0.204 142 Q C 2.137 178.180 176.000 0.071 0.000 0.982 142 Q CA 1.345 57.182 55.803 0.056 0.000 0.850 142 Q CB -0.266 28.509 28.738 0.061 0.000 0.901 142 Q HN 0.276 nan 8.270 nan 0.000 0.422 143 F N 1.287 121.215 119.950 -0.036 0.000 2.113 143 F HA -0.145 4.383 4.527 0.002 0.000 0.297 143 F C 2.246 178.009 175.800 -0.062 0.000 1.103 143 F CA 1.206 59.174 58.000 -0.053 0.000 1.248 143 F CB -0.510 38.462 39.000 -0.047 0.000 0.999 143 F HN 0.004 nan 8.300 nan 0.000 0.475 144 A N -0.111 122.681 122.820 -0.047 0.000 1.892 144 A HA -0.186 4.136 4.320 0.003 0.000 0.218 144 A C 2.359 179.840 177.584 -0.171 0.000 1.188 144 A CA 2.240 54.201 52.037 -0.127 0.000 0.631 144 A CB -1.465 17.532 19.000 -0.005 0.000 0.822 144 A HN 0.281 nan 8.150 nan 0.000 0.447 145 V N -0.504 119.346 119.914 -0.108 0.000 2.343 145 V HA -0.238 3.883 4.120 0.003 0.000 0.247 145 V C 2.365 178.369 176.094 -0.150 0.000 1.051 145 V CA 2.094 64.337 62.300 -0.095 0.000 1.036 145 V CB -0.468 31.327 31.823 -0.047 0.000 0.654 145 V HN 0.638 nan 8.190 nan 0.000 0.451 146 I N -0.693 119.755 120.570 -0.203 0.000 2.617 146 I HA -0.143 4.028 4.170 0.003 0.000 0.256 146 I C 2.476 178.355 176.117 -0.396 0.000 1.167 146 I CA 1.216 62.372 61.300 -0.239 0.000 1.469 146 I CB -0.126 37.772 38.000 -0.170 0.000 1.098 146 I HN 0.226 nan 8.210 nan 0.000 0.436 147 K N 1.105 121.149 120.400 -0.593 0.000 2.025 147 K HA -0.259 4.063 4.320 0.003 0.000 0.207 147 K C 2.257 178.495 176.600 -0.602 0.000 1.049 147 K CA 1.509 57.338 56.287 -0.764 0.000 0.933 147 K CB -0.103 31.823 32.500 -0.957 0.000 0.714 147 K HN 0.147 nan 8.250 nan 0.000 0.438 148 K N 0.675 120.884 120.400 -0.317 0.000 2.063 148 K HA -0.228 4.093 4.320 0.003 0.000 0.208 148 K C 2.035 178.581 176.600 -0.089 0.000 1.048 148 K CA 1.927 58.156 56.287 -0.096 0.000 0.928 148 K CB -0.068 32.406 32.500 -0.044 0.000 0.713 148 K HN 0.066 nan 8.250 nan 0.000 0.442 149 E N 0.976 121.090 120.200 -0.142 0.000 2.110 149 E HA -0.208 4.144 4.350 0.003 0.000 0.193 149 E C 1.914 178.441 176.600 -0.123 0.000 0.988 149 E CA 1.469 57.805 56.400 -0.107 0.000 0.804 149 E CB -0.167 29.474 29.700 -0.099 0.000 0.745 149 E HN 0.349 nan 8.360 nan 0.000 0.458 150 M N -0.768 118.685 119.600 -0.245 0.000 2.067 150 M HA -0.155 4.327 4.480 0.003 0.000 0.260 150 M C 1.865 178.160 176.300 -0.008 0.000 1.069 150 M CA 1.678 56.833 55.300 -0.242 0.000 1.117 150 M CB -0.388 31.898 32.600 -0.523 0.000 1.334 150 M HN 0.218 nan 8.290 nan 0.000 0.407 151 F N 0.051 119.973 119.950 -0.045 0.000 2.087 151 F HA -0.333 4.196 4.527 0.003 0.000 0.299 151 F C 2.792 178.555 175.800 -0.063 0.000 1.100 151 F CA 1.365 59.351 58.000 -0.023 0.000 1.226 151 F CB -0.582 38.395 39.000 -0.038 0.000 0.983 151 F HN 0.255 nan 8.300 nan 0.000 0.479 152 R N 0.813 121.376 120.500 0.105 0.000 2.094 152 R HA -0.213 4.129 4.340 0.003 0.000 0.239 152 R C 2.168 178.378 176.300 -0.150 0.000 1.137 152 R CA 1.722 57.810 56.100 -0.020 0.000 0.943 152 R CB -0.587 29.691 30.300 -0.036 0.000 0.850 152 R HN 0.331 nan 8.270 nan 0.000 0.433 153 L N -0.025 121.062 121.223 -0.227 0.000 2.109 153 L HA -0.137 4.205 4.340 0.003 0.000 0.207 153 L C 2.274 178.493 176.870 -1.086 0.000 1.086 153 L CA 1.269 55.700 54.840 -0.682 0.000 0.760 153 L CB -0.487 41.184 42.059 -0.648 0.000 0.910 153 L HN 0.368 nan 8.230 nan 0.000 0.437 154 N N -0.306 118.155 118.700 -0.398 0.000 2.084 154 N HA -0.215 4.527 4.740 0.003 0.000 0.190 154 N C 1.931 177.371 175.510 -0.117 0.000 1.030 154 N CA 1.046 54.017 53.050 -0.131 0.000 0.849 154 N CB 0.008 38.666 38.487 0.286 0.000 1.012 154 N HN 0.325 nan 8.380 nan 0.000 0.423 155 A N 1.150 123.911 122.820 -0.098 0.000 1.883 155 A HA -0.250 4.071 4.320 0.003 0.000 0.217 155 A C 2.013 179.497 177.584 -0.165 0.000 1.186 155 A CA 1.724 53.694 52.037 -0.112 0.000 0.624 155 A CB -0.782 18.167 19.000 -0.084 0.000 0.822 155 A HN 0.537 nan 8.150 nan 0.000 0.444 156 E N -0.866 119.188 120.200 -0.243 0.000 2.077 156 E HA -0.176 4.176 4.350 0.003 0.000 0.193 156 E C 1.799 178.339 176.600 -0.100 0.000 0.989 156 E CA 1.148 57.428 56.400 -0.200 0.000 0.800 156 E CB -0.313 29.246 29.700 -0.235 0.000 0.746 156 E HN 0.719 nan 8.360 nan 0.000 0.452 157 F N -0.084 119.789 119.950 -0.128 0.000 2.202 157 F HA -0.161 4.368 4.527 0.002 0.000 0.301 157 F C 2.575 178.281 175.800 -0.156 0.000 1.082 157 F CA 1.002 58.912 58.000 -0.151 0.000 1.313 157 F CB 0.021 38.897 39.000 -0.206 0.000 1.024 157 F HN 0.134 nan 8.300 nan 0.000 0.495 158 T N -1.827 112.727 114.554 0.001 0.000 2.990 158 T HA 0.275 4.626 4.350 0.003 0.000 0.250 158 T C 1.414 175.972 174.700 -0.237 0.000 1.041 158 T CA 0.857 62.870 62.100 -0.146 0.000 1.010 158 T CB 0.051 68.804 68.868 -0.192 0.000 1.003 158 T HN 0.440 nan 8.240 nan 0.000 0.499 159 G N 1.371 110.063 108.800 -0.179 0.000 2.179 159 G HA2 -0.187 3.774 3.960 0.003 0.000 0.260 159 G HA3 -0.187 3.774 3.960 0.003 0.000 0.260 159 G C 0.017 174.783 174.900 -0.224 0.000 0.977 159 G CA 0.100 45.089 45.100 -0.185 0.000 0.641 159 G HN 0.528 nan 8.290 nan 0.000 0.533 160 Q N 0.189 119.826 119.800 -0.272 0.000 2.193 160 Q HA 0.515 4.857 4.340 0.003 0.000 0.246 160 Q C -2.543 173.348 176.000 -0.182 0.000 0.959 160 Q CA -1.794 53.835 55.803 -0.290 0.000 0.904 160 Q CB 1.151 29.619 28.738 -0.449 0.000 1.238 160 Q HN 0.208 nan 8.270 nan 0.000 0.469 161 P HA 0.167 nan 4.420 nan 0.000 0.275 161 P C 0.678 177.917 177.300 -0.101 0.000 1.227 161 P CA -0.071 62.963 63.100 -0.110 0.000 0.781 161 P CB 0.533 32.176 31.700 -0.095 0.000 0.906 162 I N 0.950 121.467 120.570 -0.088 0.000 2.248 162 I HA -0.323 3.849 4.170 0.003 0.000 0.248 162 I C 1.683 177.714 176.117 -0.143 0.000 1.107 162 I CA 1.727 62.970 61.300 -0.095 0.000 1.373 162 I CB -0.663 37.299 38.000 -0.064 0.000 1.055 162 I HN 0.395 nan 8.210 nan 0.000 0.418 163 E N 0.611 120.743 120.200 -0.113 0.000 2.118 163 E HA -0.229 4.123 4.350 0.003 0.000 0.195 163 E C 2.276 178.814 176.600 -0.103 0.000 0.992 163 E CA 1.176 57.509 56.400 -0.111 0.000 0.804 163 E CB -0.210 29.445 29.700 -0.075 0.000 0.741 163 E HN 0.352 nan 8.360 nan 0.000 0.458 164 R N -0.001 120.454 120.500 -0.075 0.000 2.075 164 R HA -0.025 4.316 4.340 0.003 0.000 0.226 164 R C 2.011 178.324 176.300 0.022 0.000 1.114 164 R CA 0.697 56.786 56.100 -0.018 0.000 0.972 164 R CB -0.023 30.265 30.300 -0.020 0.000 0.869 164 R HN 0.118 nan 8.270 nan 0.000 0.437 165 I N 1.471 122.030 120.570 -0.019 0.000 2.151 165 I HA -0.286 3.885 4.170 0.003 0.000 0.243 165 I C 1.932 177.937 176.117 -0.186 0.000 1.080 165 I CA 1.716 63.024 61.300 0.013 0.000 1.339 165 I CB -1.038 36.968 38.000 0.012 0.000 1.039 165 I HN 0.317 nan 8.210 nan 0.000 0.409 166 E N 0.748 120.668 120.200 -0.466 0.000 2.015 166 E HA -0.170 4.181 4.350 0.003 0.000 0.191 166 E C 2.352 178.814 176.600 -0.230 0.000 0.991 166 E CA 1.393 57.408 56.400 -0.641 0.000 0.802 166 E CB -0.191 29.130 29.700 -0.631 0.000 0.759 166 E HN 0.474 nan 8.360 nan 0.000 0.447 167 A N 1.667 124.412 122.820 -0.125 0.000 1.917 167 A HA -0.265 4.056 4.320 0.003 0.000 0.219 167 A C 1.724 179.321 177.584 0.021 0.000 1.182 167 A CA 2.083 54.099 52.037 -0.036 0.000 0.633 167 A CB -0.523 18.466 19.000 -0.018 0.000 0.819 167 A HN 0.144 nan 8.150 nan 0.000 0.448 168 D N -0.455 119.984 120.400 0.064 0.000 2.144 168 D HA -0.043 4.599 4.640 0.003 0.000 0.200 168 D C 2.311 178.698 176.300 0.145 0.000 0.978 168 D CA 1.426 55.506 54.000 0.133 0.000 0.833 168 D CB -0.295 40.655 40.800 0.251 0.000 0.961 168 D HN 0.391 nan 8.370 nan 0.000 0.470 169 S N 0.792 116.576 115.700 0.140 0.000 2.368 169 S HA -0.131 4.340 4.470 0.003 0.000 0.225 169 S C 1.394 176.072 174.600 0.130 0.000 1.030 169 S CA 0.968 59.274 58.200 0.177 0.000 0.999 169 S CB -0.152 63.196 63.200 0.247 0.000 0.844 169 S HN 0.221 nan 8.310 nan 0.000 0.459 170 D N 1.549 121.999 120.400 0.082 0.000 2.104 170 D HA -0.137 4.505 4.640 0.003 0.000 0.194 170 D C 1.955 178.306 176.300 0.084 0.000 0.994 170 D CA 1.021 55.063 54.000 0.071 0.000 0.830 170 D CB -0.316 40.509 40.800 0.042 0.000 0.959 170 D HN 0.546 nan 8.370 nan 0.000 0.452 171 R N 0.692 121.239 120.500 0.080 0.000 2.319 171 R HA -0.021 4.320 4.340 0.003 0.000 0.204 171 R C -0.278 176.085 176.300 0.105 0.000 0.954 171 R CA 0.297 56.443 56.100 0.077 0.000 1.066 171 R CB -0.124 30.206 30.300 0.050 0.000 0.991 171 R HN -0.193 nan 8.270 nan 0.000 0.486 172 D N 1.405 121.893 120.400 0.147 0.000 2.811 172 D HA -0.201 4.441 4.640 0.003 0.000 0.231 172 D C -0.538 175.868 176.300 0.178 0.000 1.157 172 D CA 1.006 55.123 54.000 0.196 0.000 0.716 172 D CB -0.640 40.274 40.800 0.191 0.000 1.077 172 D HN 0.518 nan 8.370 nan 0.000 0.428 173 R N 0.882 121.456 120.500 0.123 0.000 2.504 173 R HA 0.076 4.417 4.340 0.003 0.000 0.291 173 R C 0.779 177.080 176.300 0.003 0.000 0.974 173 R CA 0.173 56.264 56.100 -0.016 0.000 1.077 173 R CB 0.299 30.530 30.300 -0.115 0.000 0.926 173 R HN 0.299 nan 8.270 nan 0.000 0.407 174 W N 4.758 125.878 121.300 -0.300 0.000 2.671 174 W HA 0.584 5.245 4.660 0.002 0.000 0.360 174 W C -1.780 174.449 176.519 -0.483 0.000 1.128 174 W CA -1.374 55.851 57.345 -0.201 0.000 1.184 174 W CB 0.381 29.801 29.460 -0.067 0.000 1.415 174 W HN 0.347 nan 8.180 nan 0.000 0.604 175 F N 0.195 120.172 119.950 0.046 0.000 2.591 175 F HA 0.348 4.877 4.527 0.003 0.000 0.309 175 F C 0.551 176.349 175.800 -0.004 0.000 1.098 175 F CA -0.883 57.033 58.000 -0.140 0.000 0.937 175 F CB 1.985 40.983 39.000 -0.003 0.000 1.250 175 F HN 0.130 nan 8.300 nan 0.000 0.447 176 T N 1.124 115.708 114.554 0.050 0.000 2.868 176 T HA 0.377 4.728 4.350 0.003 0.000 0.292 176 T C 1.245 176.047 174.700 0.169 0.000 1.028 176 T CA 0.461 62.639 62.100 0.129 0.000 1.059 176 T CB 1.388 70.263 68.868 0.011 0.000 0.991 176 T HN 0.761 nan 8.240 nan 0.000 0.531 177 A N 2.081 124.988 122.820 0.144 0.000 1.917 177 A HA -0.084 4.238 4.320 0.003 0.000 0.219 177 A C 2.518 180.163 177.584 0.101 0.000 1.182 177 A CA 2.283 54.389 52.037 0.115 0.000 0.633 177 A CB -1.218 17.832 19.000 0.083 0.000 0.819 177 A HN 0.933 nan 8.150 nan 0.000 0.448 178 A N -0.269 122.600 122.820 0.081 0.000 1.858 178 A HA -0.193 4.128 4.320 0.003 0.000 0.216 178 A C 1.920 179.563 177.584 0.098 0.000 1.190 178 A CA 1.736 53.815 52.037 0.069 0.000 0.617 178 A CB -0.619 18.409 19.000 0.046 0.000 0.827 178 A HN 0.650 nan 8.150 nan 0.000 0.443 179 E N -0.210 120.068 120.200 0.130 0.000 2.106 179 E HA -0.060 4.291 4.350 0.003 0.000 0.192 179 E C 2.240 179.027 176.600 0.313 0.000 0.984 179 E CA 0.860 57.392 56.400 0.220 0.000 0.806 179 E CB -0.296 29.533 29.700 0.215 0.000 0.750 179 E HN 0.619 nan 8.360 nan 0.000 0.458 180 A N 1.258 124.245 122.820 0.277 0.000 1.933 180 A HA -0.159 4.162 4.320 0.003 0.000 0.218 180 A C 2.180 179.865 177.584 0.169 0.000 1.175 180 A CA 1.011 53.198 52.037 0.251 0.000 0.628 180 A CB -0.479 18.644 19.000 0.206 0.000 0.814 180 A HN 0.246 nan 8.150 nan 0.000 0.444 181 L N -0.151 121.131 121.223 0.099 0.000 2.093 181 L HA -0.118 4.224 4.340 0.003 0.000 0.208 181 L C 2.137 179.005 176.870 -0.003 0.000 1.085 181 L CA 2.305 57.159 54.840 0.024 0.000 0.755 181 L CB -0.490 41.578 42.059 0.015 0.000 0.904 181 L HN 0.497 nan 8.230 nan 0.000 0.435 182 E N -1.513 118.710 120.200 0.039 0.000 2.072 182 E HA -0.269 4.082 4.350 0.003 0.000 0.191 182 E C 2.042 178.634 176.600 -0.014 0.000 0.985 182 E CA 1.483 57.895 56.400 0.020 0.000 0.801 182 E CB -0.284 29.456 29.700 0.065 0.000 0.750 182 E HN 0.622 nan 8.360 nan 0.000 0.452 183 Y N -0.113 120.090 120.300 -0.162 0.000 2.352 183 Y HA -0.106 4.445 4.550 0.002 0.000 0.292 183 Y C 1.337 176.943 175.900 -0.491 0.000 1.136 183 Y CA 1.578 59.472 58.100 -0.344 0.000 1.227 183 Y CB 0.440 38.550 38.460 -0.583 0.000 0.991 183 Y HN 0.158 nan 8.280 nan 0.000 0.545 184 G N -1.938 106.697 108.800 -0.276 0.000 2.143 184 G HA2 -0.263 3.699 3.960 0.003 0.000 0.175 184 G HA3 -0.263 3.699 3.960 0.003 0.000 0.175 184 G C 0.634 175.392 174.900 -0.236 0.000 1.004 184 G CA 0.037 44.977 45.100 -0.268 0.000 0.671 184 G HN 0.408 nan 8.290 nan 0.000 0.512 185 F N -0.279 119.634 119.950 -0.062 0.000 2.407 185 F HA 0.411 4.940 4.527 0.002 0.000 0.299 185 F C 1.357 177.075 175.800 -0.137 0.000 1.097 185 F CA 0.954 58.898 58.000 -0.094 0.000 1.422 185 F CB 0.473 39.388 39.000 -0.142 0.000 1.067 185 F HN 0.148 nan 8.300 nan 0.000 0.539 186 V N -0.316 119.607 119.914 0.015 0.000 2.969 186 V HA 0.114 4.236 4.120 0.003 0.000 0.304 186 V C -0.447 175.521 176.094 -0.209 0.000 1.192 186 V CA -0.824 61.420 62.300 -0.092 0.000 0.962 186 V CB 2.165 33.977 31.823 -0.019 0.000 1.045 186 V HN -0.095 nan 8.190 nan 0.000 0.428 187 D N 1.015 121.191 120.400 -0.374 0.000 2.301 187 D HA 0.153 4.795 4.640 0.003 0.000 0.206 187 D C 0.139 175.944 176.300 -0.825 0.000 0.979 187 D CA 0.930 54.565 54.000 -0.609 0.000 0.874 187 D CB 0.359 40.702 40.800 -0.762 0.000 0.968 187 D HN 0.578 nan 8.370 nan 0.000 0.510 188 H N -0.571 118.375 119.070 -0.205 0.000 2.996 188 H HA 0.410 4.968 4.556 0.002 0.000 0.368 188 H C -0.438 174.915 175.328 0.042 0.000 1.185 188 H CA -0.598 55.414 56.048 -0.059 0.000 1.160 188 H CB 1.960 31.723 29.762 0.002 0.000 1.820 188 H HN -0.185 nan 8.280 nan 0.000 0.547 189 I N 3.859 124.548 120.570 0.198 0.000 2.321 189 I HA 0.231 4.402 4.170 0.003 0.000 0.291 189 I C 0.491 176.724 176.117 0.193 0.000 0.998 189 I CA -0.488 60.913 61.300 0.169 0.000 1.227 189 I CB 0.809 38.869 38.000 0.100 0.000 1.368 189 I HN 0.250 nan 8.210 nan 0.000 0.466 190 I N 3.764 124.461 120.570 0.213 0.000 2.428 190 I HA 0.427 4.599 4.170 0.003 0.000 0.296 190 I C 0.489 176.671 176.117 0.108 0.000 0.985 190 I CA -0.390 61.009 61.300 0.165 0.000 1.260 190 I CB 1.379 39.472 38.000 0.154 0.000 1.389 190 I HN 0.503 nan 8.210 nan 0.000 0.484 191 T N 3.109 117.709 114.554 0.076 0.000 3.535 191 T HA 0.178 4.529 4.350 0.003 0.000 0.223 191 T C 0.894 175.618 174.700 0.041 0.000 0.933 191 T CA 0.105 62.237 62.100 0.054 0.000 1.445 191 T CB 0.047 68.939 68.868 0.040 0.000 1.286 191 T HN 0.465 nan 8.240 nan 0.000 0.436 192 R N 0.827 121.340 120.500 0.022 0.000 2.582 192 R HA 0.623 4.964 4.340 0.003 0.000 0.271 192 R C -0.153 176.151 176.300 0.006 0.000 1.078 192 R CA -0.360 55.739 56.100 -0.002 0.000 1.127 192 R CB 0.623 30.903 30.300 -0.034 0.000 1.038 192 R HN 0.465 nan 8.270 nan 0.000 0.500 193 A N 1.233 124.049 122.820 -0.007 0.000 2.239 193 A HA 0.524 4.846 4.320 0.003 0.000 0.303 193 A C -0.474 177.168 177.584 0.097 0.000 1.114 193 A CA 0.111 52.163 52.037 0.024 0.000 0.871 193 A CB 0.590 19.601 19.000 0.018 0.000 1.201 193 A HN 0.945 nan 8.150 nan 0.000 0.506 194 H N 0.000 119.058 119.070 -0.020 0.000 2.539 194 H HA 0.000 4.558 4.556 0.003 0.000 0.296 194 H CA 0.000 56.041 56.048 -0.012 0.000 1.023 194 H CB 0.000 29.758 29.762 -0.007 0.000 1.292 194 H HN 0.000 nan 8.280 nan 0.000 0.496