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 2c13_1_B DATA FIRST_RESID 2 DATA SEQUENCE SFTPANRAYP YTRLRRNRRD DFSRRLVREN VLTVDDLILP VFVLDGVNQR DATA SEQUENCE ESIPSMPGVE RLSIDQLLIE AEEWVALGIP ALALFPVTPV EKKSLDAAEA DATA SEQUENCE YNPEGIAQRA TRALRERFPE LGIITDVALD PFTTHGQDGI LDDDGYVLND DATA SEQUENCE VSIDVLVRQA LSHAEAGAQV VAPSDMMDGR IGAIREALES AGHTNVRVMA DATA SEQUENCE YSAXYASAYY GPFRDAVGSA SXXXXGNKAT YQMDPANSDE ALHEVAADLA DATA SEQUENCE EGADMVMVXP GMPYLDIVRR VKDEFRAPTF VYQVSGEYAM HMGAIQNGWL DATA SEQUENCE AESVILESLT AFKRAGADGI LTYFAKQAAE QLRRG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.709 174.600 0.182 0.000 1.055 2 S CA 0.000 58.251 58.200 0.085 0.000 1.107 2 S CB 0.000 63.242 63.200 0.070 0.000 0.593 3 F N 2.176 122.123 119.950 -0.005 0.000 2.670 3 F HA 0.647 5.174 4.527 0.000 0.000 0.332 3 F C -1.914 173.885 175.800 -0.001 0.000 1.179 3 F CA 0.081 58.080 58.000 -0.003 0.000 1.076 3 F CB 1.940 40.938 39.000 -0.003 0.000 1.322 3 F HN 0.271 nan 8.300 nan 0.000 0.515 4 T N 7.842 121.871 114.554 -0.874 0.000 2.815 4 T HA 0.315 4.665 4.350 0.000 0.000 0.289 4 T C -2.021 172.060 174.700 -1.032 0.000 1.000 4 T CA -1.107 60.577 62.100 -0.694 0.000 0.958 4 T CB 1.808 70.480 68.868 -0.326 0.000 0.944 4 T HN 0.354 nan 8.240 nan 0.000 0.442 5 P HA 0.083 nan 4.420 nan 0.000 0.222 5 P C 0.885 178.048 177.300 -0.228 0.000 1.147 5 P CA 0.750 63.566 63.100 -0.475 0.000 0.790 5 P CB 0.044 31.648 31.700 -0.160 0.000 0.780 6 A N -1.346 121.351 122.820 -0.206 0.000 2.816 6 A HA -0.281 4.040 4.320 0.000 0.000 0.270 6 A C 0.737 178.286 177.584 -0.057 0.000 1.413 6 A CA 0.922 52.892 52.037 -0.112 0.000 0.866 6 A CB -2.715 16.230 19.000 -0.092 0.000 1.032 6 A HN 0.320 nan 8.150 nan 0.000 0.642 7 N N -2.195 116.478 118.700 -0.044 0.000 2.741 7 N HA -0.182 4.558 4.740 0.000 0.000 0.251 7 N C -0.032 175.493 175.510 0.025 0.000 1.112 7 N CA 1.707 54.753 53.050 -0.007 0.000 0.750 7 N CB -1.238 37.240 38.487 -0.015 0.000 1.119 7 N HN 0.949 nan 8.380 nan 0.000 0.561 8 R N 0.631 121.150 120.500 0.032 0.000 2.522 8 R HA 0.423 4.763 4.340 0.000 0.000 0.284 8 R C 0.427 176.789 176.300 0.103 0.000 1.032 8 R CA 0.812 56.954 56.100 0.071 0.000 1.049 8 R CB 0.594 30.937 30.300 0.071 0.000 0.956 8 R HN 0.271 nan 8.270 nan 0.000 0.422 9 A N 3.300 126.208 122.820 0.146 0.000 2.459 9 A HA 0.216 4.536 4.320 0.000 0.000 0.296 9 A C -1.383 176.299 177.584 0.163 0.000 1.039 9 A CA -0.785 51.352 52.037 0.166 0.000 0.698 9 A CB 0.814 19.920 19.000 0.177 0.000 1.261 9 A HN 0.732 nan 8.150 nan 0.000 0.405 10 Y N 4.859 125.161 120.300 0.004 0.000 2.597 10 Y HA 0.340 4.890 4.550 0.000 0.000 0.336 10 Y C -1.053 174.733 175.900 -0.190 0.000 1.216 10 Y CA -0.308 57.749 58.100 -0.072 0.000 1.463 10 Y CB 0.906 39.335 38.460 -0.052 0.000 1.303 10 Y HN 0.544 nan 8.280 nan 0.000 0.576 11 P HA -0.034 nan 4.420 nan 0.000 0.255 11 P C 0.441 177.385 177.300 -0.594 0.000 1.248 11 P CA 0.764 63.168 63.100 -1.160 0.000 0.807 11 P CB 0.069 31.027 31.700 -1.237 0.000 1.150 12 Y N 1.101 121.303 120.300 -0.163 0.000 2.145 12 Y HA -0.067 4.483 4.550 0.000 0.000 0.286 12 Y C 1.356 177.233 175.900 -0.040 0.000 1.145 12 Y CA 0.986 59.038 58.100 -0.080 0.000 1.148 12 Y CB -1.730 36.700 38.460 -0.051 0.000 0.981 12 Y HN -0.137 nan 8.280 nan 0.000 0.507 13 T N 3.234 117.856 114.554 0.112 0.000 2.728 13 T HA 0.449 4.799 4.350 0.000 0.000 0.296 13 T C -0.111 174.644 174.700 0.093 0.000 0.940 13 T CA -0.603 61.554 62.100 0.095 0.000 1.013 13 T CB 0.335 69.270 68.868 0.111 0.000 0.912 13 T HN 0.088 nan 8.240 nan 0.000 0.484 14 R N 3.335 123.880 120.500 0.076 0.000 2.412 14 R HA 0.320 4.660 4.340 0.000 0.000 0.304 14 R C 0.737 177.075 176.300 0.063 0.000 1.066 14 R CA -0.483 55.676 56.100 0.099 0.000 0.923 14 R CB 0.970 31.314 30.300 0.075 0.000 1.156 14 R HN 0.571 nan 8.270 nan 0.000 0.513 15 L N 1.827 123.086 121.223 0.059 0.000 2.549 15 L HA -0.060 4.280 4.340 0.000 0.000 0.229 15 L C 1.903 178.780 176.870 0.011 0.000 1.158 15 L CA 1.185 56.044 54.840 0.031 0.000 0.842 15 L CB -0.170 41.904 42.059 0.027 0.000 0.952 15 L HN 0.395 nan 8.230 nan 0.000 0.452 16 R N -0.493 120.016 120.500 0.016 0.000 2.275 16 R HA 0.006 4.346 4.340 0.000 0.000 0.199 16 R C 2.173 178.467 176.300 -0.011 0.000 0.989 16 R CA 0.186 56.286 56.100 -0.000 0.000 1.016 16 R CB 0.000 30.305 30.300 0.007 0.000 0.918 16 R HN 0.367 nan 8.270 nan 0.000 0.473 17 R N 0.615 121.114 120.500 -0.003 0.000 2.083 17 R HA -0.083 4.257 4.340 0.000 0.000 0.237 17 R C 1.599 177.868 176.300 -0.052 0.000 1.137 17 R CA 1.328 57.420 56.100 -0.013 0.000 0.951 17 R CB -0.304 29.998 30.300 0.003 0.000 0.851 17 R HN 0.194 nan 8.270 nan 0.000 0.434 18 N N 0.805 119.469 118.700 -0.060 0.000 2.289 18 N HA -0.112 4.628 4.740 0.000 0.000 0.184 18 N C 1.474 176.904 175.510 -0.132 0.000 1.016 18 N CA 1.028 54.011 53.050 -0.111 0.000 0.872 18 N CB -0.112 38.328 38.487 -0.079 0.000 0.973 18 N HN 0.264 nan 8.380 nan 0.000 0.433 19 R N 0.270 120.720 120.500 -0.085 0.000 2.307 19 R HA 0.090 4.431 4.340 0.000 0.000 0.199 19 R C 1.720 177.974 176.300 -0.077 0.000 1.000 19 R CA 0.089 56.143 56.100 -0.077 0.000 1.023 19 R CB 0.069 30.340 30.300 -0.048 0.000 0.908 19 R HN 0.017 nan 8.270 nan 0.000 0.473 20 R N 1.372 121.824 120.500 -0.080 0.000 2.096 20 R HA -0.048 4.292 4.340 0.000 0.000 0.235 20 R C -0.282 175.992 176.300 -0.042 0.000 1.127 20 R CA 1.389 57.461 56.100 -0.046 0.000 0.968 20 R CB 0.060 30.346 30.300 -0.023 0.000 0.861 20 R HN 0.083 nan 8.270 nan 0.000 0.440 21 D N -1.587 118.750 120.400 -0.105 0.000 2.732 21 D HA 0.052 4.692 4.640 0.000 0.000 0.229 21 D C -0.310 175.914 176.300 -0.127 0.000 1.152 21 D CA -0.450 53.512 54.000 -0.063 0.000 0.854 21 D CB 1.680 42.496 40.800 0.026 0.000 1.590 21 D HN -0.108 nan 8.370 nan 0.000 0.468 22 D N 0.639 121.029 120.400 -0.016 0.000 2.149 22 D HA -0.232 4.408 4.640 0.000 0.000 0.194 22 D C 1.895 178.183 176.300 -0.020 0.000 1.001 22 D CA 1.657 55.654 54.000 -0.006 0.000 0.849 22 D CB -0.068 40.760 40.800 0.047 0.000 0.939 22 D HN 0.479 nan 8.370 nan 0.000 0.449 23 F N 0.566 120.517 119.950 0.002 0.000 2.146 23 F HA -0.062 4.466 4.527 0.000 0.000 0.298 23 F C 2.368 178.170 175.800 0.003 0.000 1.096 23 F CA 1.592 59.594 58.000 0.003 0.000 1.275 23 F CB -1.177 37.825 39.000 0.003 0.000 1.008 23 F HN 0.012 nan 8.300 nan 0.000 0.480 24 S N 0.576 115.480 115.700 -1.326 0.000 2.428 24 S HA -0.042 4.429 4.470 0.000 0.000 0.230 24 S C 1.962 176.358 174.600 -0.341 0.000 1.014 24 S CA 0.478 58.170 58.200 -0.847 0.000 0.957 24 S CB -0.695 61.936 63.200 -0.948 0.000 0.784 24 S HN 0.510 nan 8.310 nan 0.000 0.499 25 R N 1.174 121.516 120.500 -0.263 0.000 2.092 25 R HA 0.111 4.451 4.340 0.000 0.000 0.231 25 R C 2.677 178.927 176.300 -0.082 0.000 1.119 25 R CA 1.254 57.273 56.100 -0.135 0.000 0.970 25 R CB -0.234 30.006 30.300 -0.100 0.000 0.864 25 R HN 0.453 nan 8.270 nan 0.000 0.440 26 R N 0.446 120.908 120.500 -0.063 0.000 2.073 26 R HA -0.018 4.322 4.340 0.000 0.000 0.229 26 R C 2.351 178.647 176.300 -0.008 0.000 1.120 26 R CA 0.950 57.039 56.100 -0.017 0.000 0.967 26 R CB -0.284 30.027 30.300 0.020 0.000 0.862 26 R HN 0.166 nan 8.270 nan 0.000 0.436 27 L N 0.603 121.820 121.223 -0.010 0.000 2.046 27 L HA -0.143 4.197 4.340 0.000 0.000 0.208 27 L C 2.287 179.153 176.870 -0.006 0.000 1.077 27 L CA 1.151 55.998 54.840 0.011 0.000 0.747 27 L CB -0.339 41.740 42.059 0.033 0.000 0.896 27 L HN 0.181 nan 8.230 nan 0.000 0.432 28 V N -2.852 117.043 119.914 -0.032 0.000 3.608 28 V HA 0.054 4.174 4.120 0.000 0.000 0.269 28 V C 1.343 177.423 176.094 -0.022 0.000 1.245 28 V CA -0.253 62.032 62.300 -0.025 0.000 1.138 28 V CB -0.653 31.148 31.823 -0.036 0.000 0.841 28 V HN 0.283 nan 8.190 nan 0.000 0.451 29 R N 1.573 122.058 120.500 -0.025 0.000 2.488 29 R HA -0.025 4.315 4.340 0.000 0.000 0.317 29 R C 1.048 177.338 176.300 -0.017 0.000 0.941 29 R CA 0.639 56.724 56.100 -0.024 0.000 1.076 29 R CB 0.186 30.473 30.300 -0.022 0.000 0.917 29 R HN 0.607 nan 8.270 nan 0.000 0.407 30 E N 2.702 122.890 120.200 -0.020 0.000 2.216 30 E HA -0.051 4.299 4.350 0.000 0.000 0.192 30 E C -0.042 176.550 176.600 -0.015 0.000 0.988 30 E CA 0.747 57.137 56.400 -0.016 0.000 0.834 30 E CB 0.178 29.866 29.700 -0.019 0.000 0.772 30 E HN 0.606 nan 8.360 nan 0.000 0.479 31 N N -0.275 118.414 118.700 -0.018 0.000 2.416 31 N HA 0.370 5.110 4.740 0.000 0.000 0.276 31 N C -1.434 174.067 175.510 -0.015 0.000 1.261 31 N CA -0.419 52.622 53.050 -0.016 0.000 0.790 31 N CB 2.985 41.461 38.487 -0.019 0.000 1.554 31 N HN -0.230 nan 8.380 nan 0.000 0.481 32 V N 1.388 121.295 119.914 -0.012 0.000 2.777 32 V HA 0.298 4.418 4.120 0.000 0.000 0.306 32 V C -0.566 175.524 176.094 -0.007 0.000 1.112 32 V CA -0.790 61.505 62.300 -0.010 0.000 0.917 32 V CB 2.296 34.116 31.823 -0.006 0.000 1.018 32 V HN 0.529 nan 8.190 nan 0.000 0.426 33 L N 4.880 126.100 121.223 -0.005 0.000 2.367 33 L HA 0.758 5.098 4.340 0.000 0.000 0.275 33 L C 0.521 177.390 176.870 -0.001 0.000 1.129 33 L CA 1.070 55.910 54.840 0.000 0.000 0.839 33 L CB 1.331 43.394 42.059 0.007 0.000 1.133 33 L HN 1.030 nan 8.230 nan 0.000 0.453 34 T N 0.941 115.493 114.554 -0.003 0.000 2.887 34 T HA 0.251 4.601 4.350 0.000 0.000 0.292 34 T C 0.775 175.474 174.700 -0.003 0.000 1.087 34 T CA -0.115 61.984 62.100 -0.001 0.000 1.009 34 T CB 1.179 70.046 68.868 -0.002 0.000 1.203 34 T HN 0.375 nan 8.240 nan 0.000 0.518 35 V N 0.877 120.791 119.914 0.001 0.000 2.568 35 V HA -0.126 3.994 4.120 0.000 0.000 0.253 35 V C 1.833 177.923 176.094 -0.008 0.000 1.072 35 V CA 2.408 64.708 62.300 -0.001 0.000 1.084 35 V CB -1.060 30.766 31.823 0.006 0.000 0.676 35 V HN 0.922 nan 8.190 nan 0.000 0.469 36 D N 0.281 120.678 120.400 -0.006 0.000 2.263 36 D HA -0.117 4.524 4.640 0.000 0.000 0.208 36 D C 1.538 177.830 176.300 -0.014 0.000 0.971 36 D CA 1.346 55.342 54.000 -0.006 0.000 0.867 36 D CB -0.235 40.562 40.800 -0.004 0.000 0.929 36 D HN 0.578 nan 8.370 nan 0.000 0.492 37 D N -0.357 120.027 120.400 -0.026 0.000 2.339 37 D HA 0.062 4.703 4.640 0.000 0.000 0.217 37 D C 0.419 176.688 176.300 -0.053 0.000 1.050 37 D CA 0.082 54.052 54.000 -0.049 0.000 0.856 37 D CB 0.711 41.483 40.800 -0.046 0.000 0.922 37 D HN 0.228 nan 8.370 nan 0.000 0.518 38 L N 1.060 122.255 121.223 -0.045 0.000 2.322 38 L HA 0.492 4.832 4.340 0.000 0.000 0.281 38 L C -0.207 176.599 176.870 -0.106 0.000 1.014 38 L CA -0.610 54.184 54.840 -0.076 0.000 0.815 38 L CB 2.182 44.204 42.059 -0.062 0.000 1.247 38 L HN -0.321 nan 8.230 nan 0.000 0.421 39 I N 4.018 124.486 120.570 -0.169 0.000 2.447 39 I HA 0.261 4.431 4.170 0.000 0.000 0.287 39 I C -0.799 175.119 176.117 -0.331 0.000 1.023 39 I CA -0.653 60.511 61.300 -0.225 0.000 1.083 39 I CB 2.359 40.223 38.000 -0.225 0.000 1.245 39 I HN 0.347 nan 8.210 nan 0.000 0.434 40 L N 10.012 131.010 121.223 -0.375 0.000 2.261 40 L HA 0.558 4.898 4.340 0.000 0.000 0.289 40 L C -2.474 174.107 176.870 -0.482 0.000 1.059 40 L CA -1.661 52.881 54.840 -0.496 0.000 0.816 40 L CB 0.447 42.083 42.059 -0.704 0.000 1.191 40 L HN 0.244 nan 8.230 nan 0.000 0.431 41 P HA 0.306 nan 4.420 nan 0.000 0.279 41 P C -1.441 175.654 177.300 -0.341 0.000 1.239 41 P CA -0.285 62.619 63.100 -0.326 0.000 0.789 41 P CB 1.284 32.724 31.700 -0.434 0.000 0.933 42 V N 0.003 119.776 119.914 -0.235 0.000 2.760 42 V HA 0.596 4.716 4.120 0.000 0.000 0.309 42 V C -1.155 174.833 176.094 -0.177 0.000 1.077 42 V CA -0.961 61.209 62.300 -0.216 0.000 0.910 42 V CB 1.409 33.175 31.823 -0.095 0.000 1.008 42 V HN 0.146 nan 8.190 nan 0.000 0.424 43 F N 3.462 123.513 119.950 0.169 0.000 2.411 43 F HA 0.694 5.221 4.527 0.000 0.000 0.355 43 F C 0.376 176.227 175.800 0.085 0.000 1.117 43 F CA -0.640 57.429 58.000 0.114 0.000 1.139 43 F CB 1.673 40.678 39.000 0.008 0.000 1.120 43 F HN 0.396 nan 8.300 nan 0.000 0.493 44 V N 5.466 125.520 119.914 0.233 0.000 2.384 44 V HA 0.381 4.501 4.120 0.000 0.000 0.287 44 V C 0.152 176.313 176.094 0.112 0.000 1.020 44 V CA -0.890 61.498 62.300 0.148 0.000 0.850 44 V CB 1.351 33.237 31.823 0.105 0.000 0.987 44 V HN 0.559 nan 8.190 nan 0.000 0.436 45 L N 2.587 123.863 121.223 0.089 0.000 2.421 45 L HA 0.396 4.736 4.340 0.000 0.000 0.263 45 L C 1.372 178.271 176.870 0.048 0.000 1.122 45 L CA -0.294 54.580 54.840 0.057 0.000 0.804 45 L CB 0.635 42.721 42.059 0.045 0.000 1.150 45 L HN 0.593 nan 8.230 nan 0.000 0.457 46 D N 0.228 120.649 120.400 0.036 0.000 2.234 46 D HA 0.006 4.646 4.640 0.000 0.000 0.205 46 D C 1.001 177.316 176.300 0.025 0.000 0.962 46 D CA 0.752 54.771 54.000 0.032 0.000 0.855 46 D CB 0.333 41.149 40.800 0.025 0.000 0.951 46 D HN 0.605 nan 8.370 nan 0.000 0.500 47 G N -0.551 108.263 108.800 0.023 0.000 2.546 47 G HA2 0.453 4.413 3.960 0.000 0.000 0.239 47 G HA3 0.453 4.413 3.960 0.000 0.000 0.239 47 G C -0.466 174.445 174.900 0.018 0.000 1.476 47 G CA 0.059 45.170 45.100 0.017 0.000 1.064 47 G HN 0.081 nan 8.290 nan 0.000 0.561 48 V N -2.270 117.653 119.914 0.014 0.000 2.914 48 V HA 0.531 4.651 4.120 0.000 0.000 0.314 48 V C 0.317 176.419 176.094 0.012 0.000 1.084 48 V CA -0.922 61.386 62.300 0.013 0.000 0.963 48 V CB 1.268 33.096 31.823 0.009 0.000 1.025 48 V HN 0.880 nan 8.190 nan 0.000 0.432 49 N N 0.997 119.704 118.700 0.012 0.000 2.710 49 N HA -0.178 4.562 4.740 0.000 0.000 0.249 49 N C -0.316 175.202 175.510 0.013 0.000 1.059 49 N CA 0.889 53.945 53.050 0.010 0.000 0.720 49 N CB -0.454 38.037 38.487 0.007 0.000 0.983 49 N HN 0.828 nan 8.380 nan 0.000 0.544 50 Q N 0.420 120.231 119.800 0.019 0.000 2.337 50 Q HA 0.536 4.876 4.340 0.000 0.000 0.266 50 Q C -0.220 175.798 176.000 0.029 0.000 1.023 50 Q CA -0.371 55.444 55.803 0.020 0.000 0.829 50 Q CB 2.431 31.181 28.738 0.019 0.000 1.306 50 Q HN 0.219 nan 8.270 nan 0.000 0.449 51 R N 1.090 121.607 120.500 0.027 0.000 2.725 51 R HA 0.541 4.881 4.340 0.000 0.000 0.277 51 R C -0.804 175.511 176.300 0.024 0.000 0.987 51 R CA -0.635 55.487 56.100 0.037 0.000 0.901 51 R CB 2.337 32.662 30.300 0.042 0.000 1.207 51 R HN 0.596 nan 8.270 nan 0.000 0.463 52 E N 0.596 120.809 120.200 0.022 0.000 2.293 52 E HA 0.358 4.708 4.350 0.000 0.000 0.270 52 E C -0.977 175.623 176.600 0.000 0.000 0.879 52 E CA -0.649 55.752 56.400 0.002 0.000 0.756 52 E CB 2.620 32.310 29.700 -0.017 0.000 1.208 52 E HN 0.342 nan 8.360 nan 0.000 0.428 53 S N 1.290 116.985 115.700 -0.009 0.000 2.646 53 S HA 0.519 4.990 4.470 0.000 0.000 0.276 53 S C -0.126 174.447 174.600 -0.045 0.000 1.222 53 S CA -0.535 57.658 58.200 -0.011 0.000 1.014 53 S CB 0.524 63.723 63.200 -0.000 0.000 0.991 53 S HN 0.308 nan 8.310 nan 0.000 0.533 54 I N 2.586 123.122 120.570 -0.057 0.000 2.439 54 I HA 0.289 4.459 4.170 0.000 0.000 0.285 54 I C -1.931 174.146 176.117 -0.067 0.000 1.021 54 I CA -2.180 59.057 61.300 -0.104 0.000 1.091 54 I CB 2.080 39.966 38.000 -0.190 0.000 1.242 54 I HN 0.405 nan 8.210 nan 0.000 0.439 55 P HA -0.149 nan 4.420 nan 0.000 0.216 55 P C 1.255 178.539 177.300 -0.027 0.000 1.150 55 P CA 1.211 64.289 63.100 -0.037 0.000 0.837 55 P CB 0.143 31.820 31.700 -0.038 0.000 0.786 56 S N -2.506 113.170 115.700 -0.039 0.000 2.593 56 S HA 0.160 4.630 4.470 0.000 0.000 0.217 56 S C 0.938 175.547 174.600 0.014 0.000 0.966 56 S CA 0.171 58.362 58.200 -0.015 0.000 0.914 56 S CB -0.687 62.499 63.200 -0.022 0.000 0.776 56 S HN 0.047 nan 8.310 nan 0.000 0.523 57 M N 2.937 122.540 119.600 0.004 0.000 2.389 57 M HA 0.344 4.824 4.480 0.000 0.000 0.206 57 M C -2.968 173.417 176.300 0.141 0.000 0.976 57 M CA -1.894 53.455 55.300 0.081 0.000 0.648 57 M CB 1.680 34.220 32.600 -0.100 0.000 1.474 57 M HN -0.107 nan 8.290 nan 0.000 0.398 58 P HA 0.011 nan 4.420 nan 0.000 0.261 58 P C 0.979 178.410 177.300 0.218 0.000 1.183 58 P CA 1.345 64.523 63.100 0.130 0.000 0.761 58 P CB 0.679 32.417 31.700 0.063 0.000 0.785 59 G N 1.748 110.638 108.800 0.151 0.000 2.199 59 G HA2 -0.208 3.752 3.960 0.000 0.000 0.254 59 G HA3 -0.208 3.752 3.960 0.000 0.000 0.254 59 G C -0.050 174.942 174.900 0.154 0.000 0.982 59 G CA -0.018 45.186 45.100 0.172 0.000 0.632 59 G HN 0.545 nan 8.290 nan 0.000 0.529 60 V N 1.155 121.132 119.914 0.106 0.000 2.439 60 V HA 0.587 4.707 4.120 0.000 0.000 0.282 60 V C 0.201 176.343 176.094 0.080 0.000 1.039 60 V CA -0.506 61.830 62.300 0.059 0.000 0.913 60 V CB 1.595 33.386 31.823 -0.055 0.000 0.983 60 V HN 0.383 nan 8.190 nan 0.000 0.460 61 E N 3.739 124.015 120.200 0.127 0.000 2.183 61 E HA 0.510 4.860 4.350 0.000 0.000 0.271 61 E C -0.748 175.954 176.600 0.169 0.000 0.919 61 E CA -0.884 55.586 56.400 0.116 0.000 0.781 61 E CB 2.045 31.814 29.700 0.115 0.000 1.140 61 E HN 0.550 nan 8.360 nan 0.000 0.402 62 R N 2.435 123.006 120.500 0.119 0.000 2.389 62 R HA 0.372 4.712 4.340 0.000 0.000 0.295 62 R C -0.345 176.029 176.300 0.124 0.000 1.075 62 R CA -0.128 56.061 56.100 0.148 0.000 1.005 62 R CB 0.368 30.704 30.300 0.060 0.000 0.987 62 R HN 0.325 nan 8.270 nan 0.000 0.452 63 L N 1.496 122.807 121.223 0.147 0.000 2.362 63 L HA 0.385 4.725 4.340 0.000 0.000 0.271 63 L C 0.477 177.405 176.870 0.096 0.000 1.002 63 L CA -0.985 53.925 54.840 0.116 0.000 0.818 63 L CB 2.058 44.202 42.059 0.142 0.000 1.298 63 L HN 0.730 nan 8.230 nan 0.000 0.420 64 S N 1.100 116.840 115.700 0.067 0.000 2.624 64 S HA 0.353 4.823 4.470 0.000 0.000 0.263 64 S C 1.073 175.708 174.600 0.058 0.000 1.287 64 S CA -0.610 57.623 58.200 0.055 0.000 0.990 64 S CB 1.108 64.330 63.200 0.037 0.000 0.950 64 S HN 0.553 nan 8.310 nan 0.000 0.561 65 I N 1.422 122.023 120.570 0.051 0.000 2.361 65 I HA -0.179 3.992 4.170 0.000 0.000 0.251 65 I C 2.281 178.425 176.117 0.046 0.000 1.133 65 I CA 1.495 62.827 61.300 0.054 0.000 1.413 65 I CB -0.492 37.535 38.000 0.044 0.000 1.073 65 I HN 0.816 nan 8.210 nan 0.000 0.424 66 D N 0.432 120.850 120.400 0.030 0.000 2.144 66 D HA -0.232 4.408 4.640 0.000 0.000 0.199 66 D C 1.811 178.120 176.300 0.014 0.000 0.984 66 D CA 1.126 55.138 54.000 0.019 0.000 0.834 66 D CB -0.539 40.267 40.800 0.010 0.000 0.955 66 D HN 0.339 nan 8.370 nan 0.000 0.465 67 Q N 0.050 119.860 119.800 0.017 0.000 2.119 67 Q HA -0.043 4.297 4.340 0.000 0.000 0.201 67 Q C 2.458 178.444 176.000 -0.023 0.000 0.972 67 Q CA 0.348 56.152 55.803 0.001 0.000 0.847 67 Q CB -0.532 28.219 28.738 0.022 0.000 0.903 67 Q HN 0.326 nan 8.270 nan 0.000 0.433 68 L N 0.663 121.903 121.223 0.027 0.000 2.012 68 L HA -0.154 4.186 4.340 0.000 0.000 0.210 68 L C 2.138 178.994 176.870 -0.025 0.000 1.073 68 L CA 1.517 56.386 54.840 0.048 0.000 0.748 68 L CB -0.734 41.406 42.059 0.135 0.000 0.891 68 L HN 0.131 nan 8.230 nan 0.000 0.431 69 L N -1.078 120.176 121.223 0.052 0.000 2.042 69 L HA -0.259 4.082 4.340 0.000 0.000 0.210 69 L C 2.515 179.435 176.870 0.084 0.000 1.076 69 L CA 1.617 56.547 54.840 0.150 0.000 0.749 69 L CB -0.538 41.587 42.059 0.112 0.000 0.893 69 L HN 0.280 nan 8.230 nan 0.000 0.432 70 I N -0.603 119.949 120.570 -0.030 0.000 2.142 70 I HA -0.272 3.898 4.170 0.000 0.000 0.240 70 I C 2.659 178.631 176.117 -0.241 0.000 1.078 70 I CA 1.324 62.576 61.300 -0.080 0.000 1.343 70 I CB -0.326 37.633 38.000 -0.069 0.000 1.046 70 I HN 0.250 nan 8.210 nan 0.000 0.405 71 E N 0.700 120.645 120.200 -0.425 0.000 2.150 71 E HA -0.177 4.173 4.350 0.000 0.000 0.193 71 E C 2.277 178.003 176.600 -1.458 0.000 0.985 71 E CA 1.254 57.135 56.400 -0.865 0.000 0.814 71 E CB -0.131 29.029 29.700 -0.901 0.000 0.752 71 E HN 0.504 nan 8.360 nan 0.000 0.466 72 A N 1.175 123.324 122.820 -1.119 0.000 2.070 72 A HA -0.206 4.114 4.320 0.000 0.000 0.220 72 A C 2.001 179.110 177.584 -0.792 0.000 1.159 72 A CA 1.392 52.918 52.037 -0.852 0.000 0.656 72 A CB -0.375 18.340 19.000 -0.476 0.000 0.800 72 A HN 0.247 nan 8.150 nan 0.000 0.453 73 E N -0.147 119.760 120.200 -0.489 0.000 2.051 73 E HA -0.263 4.087 4.350 0.000 0.000 0.192 73 E C 1.959 178.426 176.600 -0.222 0.000 0.991 73 E CA 1.478 57.746 56.400 -0.220 0.000 0.799 73 E CB -0.121 29.601 29.700 0.036 0.000 0.748 73 E HN 0.735 nan 8.360 nan 0.000 0.449 74 E N -0.032 119.999 120.200 -0.282 0.000 2.038 74 E HA -0.212 4.138 4.350 0.000 0.000 0.195 74 E C 1.768 178.335 176.600 -0.055 0.000 1.000 74 E CA 1.977 58.273 56.400 -0.173 0.000 0.803 74 E CB -0.310 29.271 29.700 -0.198 0.000 0.750 74 E HN 0.376 nan 8.360 nan 0.000 0.448 75 W N 0.307 121.530 121.300 -0.128 0.000 2.321 75 W HA -0.164 4.496 4.660 0.000 0.000 0.306 75 W C 2.264 178.691 176.519 -0.153 0.000 1.217 75 W CA 0.803 58.067 57.345 -0.134 0.000 1.257 75 W CB -1.350 28.015 29.460 -0.158 0.000 1.145 75 W HN 0.091 nan 8.180 nan 0.000 0.509 76 V N 0.993 120.882 119.914 -0.041 0.000 2.343 76 V HA -0.269 3.851 4.120 0.000 0.000 0.247 76 V C 2.619 178.703 176.094 -0.015 0.000 1.051 76 V CA 2.366 64.614 62.300 -0.087 0.000 1.036 76 V CB -1.577 30.097 31.823 -0.248 0.000 0.654 76 V HN 0.146 nan 8.190 nan 0.000 0.451 77 A N -0.301 122.510 122.820 -0.014 0.000 1.940 77 A HA -0.164 4.156 4.320 0.000 0.000 0.219 77 A C 2.152 179.752 177.584 0.028 0.000 1.176 77 A CA 1.749 53.793 52.037 0.012 0.000 0.631 77 A CB -0.562 18.442 19.000 0.006 0.000 0.814 77 A HN 0.526 nan 8.150 nan 0.000 0.446 78 L N -1.462 119.788 121.223 0.044 0.000 2.465 78 L HA 0.080 4.420 4.340 0.000 0.000 0.224 78 L C 1.785 178.678 176.870 0.039 0.000 1.145 78 L CA 0.689 55.561 54.840 0.053 0.000 0.834 78 L CB -0.261 41.848 42.059 0.085 0.000 0.944 78 L HN 0.628 nan 8.230 nan 0.000 0.451 79 G N 0.261 109.080 108.800 0.032 0.000 2.141 79 G HA2 -0.267 3.693 3.960 0.000 0.000 0.231 79 G HA3 -0.267 3.693 3.960 0.000 0.000 0.231 79 G C 0.277 175.184 174.900 0.012 0.000 0.984 79 G CA -0.365 44.747 45.100 0.021 0.000 0.660 79 G HN 0.249 nan 8.290 nan 0.000 0.525 80 I N 1.789 122.367 120.570 0.014 0.000 2.752 80 I HA 0.058 4.228 4.170 0.000 0.000 0.286 80 I C -0.117 175.986 176.117 -0.024 0.000 1.180 80 I CA -1.120 60.170 61.300 -0.017 0.000 1.404 80 I CB 0.901 38.877 38.000 -0.041 0.000 1.389 80 I HN -0.017 nan 8.210 nan 0.000 0.549 81 P HA -0.005 nan 4.420 nan 0.000 0.219 81 P C -0.024 177.253 177.300 -0.038 0.000 1.150 81 P CA 0.806 63.893 63.100 -0.022 0.000 0.814 81 P CB 0.383 32.077 31.700 -0.009 0.000 0.787 82 A N -1.065 121.712 122.820 -0.072 0.000 2.594 82 A HA 0.662 4.982 4.320 0.000 0.000 0.295 82 A C -1.343 176.151 177.584 -0.151 0.000 1.071 82 A CA -0.633 51.346 52.037 -0.096 0.000 0.685 82 A CB 0.698 19.635 19.000 -0.105 0.000 1.285 82 A HN -0.046 nan 8.150 nan 0.000 0.405 83 L N 0.731 121.865 121.223 -0.148 0.000 2.330 83 L HA 0.829 5.169 4.340 0.000 0.000 0.271 83 L C 0.356 177.098 176.870 -0.213 0.000 1.013 83 L CA -0.880 53.838 54.840 -0.205 0.000 0.816 83 L CB 2.058 44.028 42.059 -0.147 0.000 1.287 83 L HN 0.849 nan 8.230 nan 0.000 0.435 84 A N 3.231 125.904 122.820 -0.246 0.000 2.285 84 A HA 0.677 4.997 4.320 0.000 0.000 0.310 84 A C -0.656 176.704 177.584 -0.373 0.000 1.266 84 A CA -0.481 51.383 52.037 -0.289 0.000 0.832 84 A CB 0.523 19.412 19.000 -0.185 0.000 1.163 84 A HN 0.616 nan 8.150 nan 0.000 0.499 85 L N 2.131 123.067 121.223 -0.479 0.000 2.305 85 L HA 0.499 4.840 4.340 0.000 0.000 0.281 85 L C -1.161 175.325 176.870 -0.640 0.000 1.085 85 L CA -0.077 54.534 54.840 -0.381 0.000 0.813 85 L CB 0.675 42.590 42.059 -0.240 0.000 1.157 85 L HN 0.651 nan 8.230 nan 0.000 0.436 86 F N 3.837 123.778 119.950 -0.015 0.000 2.610 86 F HA 0.356 4.883 4.527 0.000 0.000 0.355 86 F C -2.059 173.796 175.800 0.091 0.000 1.140 86 F CA -2.209 55.838 58.000 0.078 0.000 1.037 86 F CB 1.435 40.527 39.000 0.153 0.000 1.287 86 F HN 0.269 nan 8.300 nan 0.000 0.457 87 P HA 0.081 nan 4.420 nan 0.000 0.271 87 P C -0.418 176.924 177.300 0.069 0.000 1.216 87 P CA -0.061 63.110 63.100 0.119 0.000 0.776 87 P CB 1.780 33.557 31.700 0.129 0.000 0.881 88 V N 4.069 124.015 119.914 0.053 0.000 2.284 88 V HA 0.092 4.212 4.120 0.000 0.000 0.260 88 V C 0.742 176.817 176.094 -0.031 0.000 1.084 88 V CA -0.066 62.221 62.300 -0.022 0.000 0.894 88 V CB -0.223 31.587 31.823 -0.021 0.000 1.119 88 V HN 0.532 nan 8.190 nan 0.000 0.484 89 T N 7.717 122.226 114.554 -0.075 0.000 2.834 89 T HA 0.197 4.547 4.350 0.000 0.000 0.298 89 T C -2.201 172.484 174.700 -0.025 0.000 0.966 89 T CA -0.639 61.443 62.100 -0.031 0.000 1.141 89 T CB 0.730 69.550 68.868 -0.080 0.000 0.905 89 T HN 0.381 nan 8.240 nan 0.000 0.535 90 P HA 0.046 nan 4.420 nan 0.000 0.266 90 P C 1.138 178.434 177.300 -0.007 0.000 1.195 90 P CA -0.199 62.898 63.100 -0.004 0.000 0.768 90 P CB 0.501 32.205 31.700 0.008 0.000 0.838 91 V N 3.071 122.975 119.914 -0.017 0.000 2.392 91 V HA -0.283 3.837 4.120 0.000 0.000 0.249 91 V C 1.571 177.661 176.094 -0.007 0.000 1.059 91 V CA 2.124 64.413 62.300 -0.018 0.000 1.051 91 V CB -0.980 30.830 31.823 -0.021 0.000 0.658 91 V HN 0.573 nan 8.190 nan 0.000 0.455 92 E N -0.217 119.981 120.200 -0.003 0.000 2.331 92 E HA -0.238 4.112 4.350 0.000 0.000 0.199 92 E C 1.967 178.569 176.600 0.003 0.000 1.008 92 E CA 1.063 57.462 56.400 -0.000 0.000 0.843 92 E CB -0.222 29.478 29.700 -0.000 0.000 0.761 92 E HN 0.473 nan 8.360 nan 0.000 0.507 93 K N 0.189 120.597 120.400 0.013 0.000 2.367 93 K HA 0.127 4.447 4.320 0.000 0.000 0.194 93 K C -0.189 176.437 176.600 0.044 0.000 1.027 93 K CA 0.075 56.378 56.287 0.027 0.000 1.075 93 K CB 0.481 33.012 32.500 0.053 0.000 0.845 93 K HN -0.030 nan 8.250 nan 0.000 0.529 94 K N 0.668 121.085 120.400 0.027 0.000 2.185 94 K HA 0.264 4.584 4.320 0.000 0.000 0.271 94 K C -0.163 176.437 176.600 0.001 0.000 1.013 94 K CA -0.297 56.001 56.287 0.019 0.000 0.943 94 K CB 1.482 33.971 32.500 -0.019 0.000 0.998 94 K HN 0.045 nan 8.250 nan 0.000 0.468 95 S N 0.645 116.342 115.700 -0.005 0.000 2.643 95 S HA 0.276 4.746 4.470 0.000 0.000 0.270 95 S C 0.438 175.038 174.600 -0.000 0.000 1.166 95 S CA -0.989 57.210 58.200 -0.002 0.000 0.815 95 S CB 0.449 63.646 63.200 -0.005 0.000 1.139 95 S HN 0.487 nan 8.310 nan 0.000 0.472 96 L N 0.838 122.083 121.223 0.037 0.000 2.240 96 L HA 0.055 4.395 4.340 0.000 0.000 0.211 96 L C 1.862 178.784 176.870 0.086 0.000 1.106 96 L CA 1.580 56.474 54.840 0.090 0.000 0.793 96 L CB -0.547 41.570 42.059 0.097 0.000 0.927 96 L HN 0.903 nan 8.230 nan 0.000 0.446 97 D N -0.027 120.403 120.400 0.050 0.000 2.350 97 D HA 0.006 4.647 4.640 0.000 0.000 0.213 97 D C 1.219 177.542 176.300 0.038 0.000 1.031 97 D CA 0.646 54.678 54.000 0.052 0.000 0.861 97 D CB 0.154 40.984 40.800 0.051 0.000 0.926 97 D HN 0.086 nan 8.370 nan 0.000 0.520 98 A N -0.323 122.503 122.820 0.009 0.000 2.826 98 A HA -0.185 4.136 4.320 0.000 0.000 0.274 98 A C 1.886 179.350 177.584 -0.200 0.000 1.443 98 A CA 1.274 53.306 52.037 -0.009 0.000 0.833 98 A CB -2.256 16.782 19.000 0.063 0.000 1.023 98 A HN 0.844 nan 8.150 nan 0.000 0.600 99 A N -0.668 121.992 122.820 -0.267 0.000 2.024 99 A HA -0.028 4.292 4.320 0.000 0.000 0.220 99 A C 1.710 178.729 177.584 -0.942 0.000 1.164 99 A CA 2.209 53.835 52.037 -0.684 0.000 0.643 99 A CB -0.307 18.484 19.000 -0.349 0.000 0.806 99 A HN 1.101 nan 8.150 nan 0.000 0.451 100 E N 0.470 120.338 120.200 -0.553 0.000 2.265 100 E HA -0.057 4.293 4.350 0.000 0.000 0.196 100 E C 1.845 177.897 176.600 -0.914 0.000 0.996 100 E CA 1.234 57.325 56.400 -0.516 0.000 0.832 100 E CB -0.493 29.111 29.700 -0.160 0.000 0.756 100 E HN 0.503 nan 8.360 nan 0.000 0.491 101 A N 0.129 122.192 122.820 -1.261 0.000 1.948 101 A HA -0.201 4.119 4.320 0.000 0.000 0.220 101 A C 1.623 178.859 177.584 -0.579 0.000 1.177 101 A CA 1.795 53.069 52.037 -1.271 0.000 0.636 101 A CB -0.858 17.746 19.000 -0.661 0.000 0.815 101 A HN 0.597 nan 8.150 nan 0.000 0.449 102 Y N -2.235 117.854 120.300 -0.352 0.000 2.636 102 Y HA 0.433 4.983 4.550 0.000 0.000 0.260 102 Y C 0.190 175.998 175.900 -0.154 0.000 1.177 102 Y CA -1.393 56.570 58.100 -0.229 0.000 1.209 102 Y CB -0.930 37.417 38.460 -0.187 0.000 1.166 102 Y HN 0.156 nan 8.280 nan 0.000 0.531 103 N N 4.385 122.930 118.700 -0.258 0.000 2.438 103 N HA 0.059 4.799 4.740 0.000 0.000 0.267 103 N C -1.763 173.723 175.510 -0.040 0.000 1.222 103 N CA -2.117 50.849 53.050 -0.141 0.000 0.930 103 N CB 1.193 39.570 38.487 -0.183 0.000 1.083 103 N HN 0.080 nan 8.380 nan 0.000 0.476 104 P HA -0.093 nan 4.420 nan 0.000 0.226 104 P C -0.285 177.021 177.300 0.010 0.000 1.146 104 P CA 1.292 64.402 63.100 0.016 0.000 0.773 104 P CB 0.298 32.011 31.700 0.021 0.000 0.772 105 E N -0.596 119.603 120.200 -0.002 0.000 2.685 105 E HA 0.252 4.603 4.350 0.000 0.000 0.208 105 E C 0.887 177.489 176.600 0.003 0.000 0.996 105 E CA -0.475 55.926 56.400 0.002 0.000 1.054 105 E CB 0.328 30.028 29.700 0.001 0.000 1.075 105 E HN 0.110 nan 8.360 nan 0.000 0.460 106 G N 0.695 109.494 108.800 -0.001 0.000 2.569 106 G HA2 0.073 4.033 3.960 0.000 0.000 0.249 106 G HA3 0.073 4.033 3.960 0.000 0.000 0.249 106 G C 0.994 175.926 174.900 0.053 0.000 1.216 106 G CA -0.445 44.668 45.100 0.021 0.000 0.845 106 G HN 0.109 nan 8.290 nan 0.000 0.568 107 I N 1.385 122.007 120.570 0.086 0.000 2.118 107 I HA -0.308 3.862 4.170 0.000 0.000 0.241 107 I C 3.149 179.299 176.117 0.056 0.000 1.070 107 I CA 1.791 63.136 61.300 0.073 0.000 1.327 107 I CB -0.275 37.778 38.000 0.089 0.000 1.034 107 I HN 0.558 nan 8.210 nan 0.000 0.405 108 A N 0.132 122.995 122.820 0.071 0.000 1.892 108 A HA -0.307 4.013 4.320 0.000 0.000 0.218 108 A C 2.197 179.750 177.584 -0.051 0.000 1.188 108 A CA 2.007 54.032 52.037 -0.020 0.000 0.631 108 A CB -0.687 18.274 19.000 -0.065 0.000 0.822 108 A HN 0.424 nan 8.150 nan 0.000 0.447 109 Q N -0.468 119.335 119.800 0.006 0.000 2.084 109 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 109 Q C 2.312 178.317 176.000 0.008 0.000 0.978 109 Q CA 1.822 57.636 55.803 0.019 0.000 0.844 109 Q CB -0.245 28.525 28.738 0.053 0.000 0.898 109 Q HN 0.666 nan 8.270 nan 0.000 0.426 110 R N -0.053 120.456 120.500 0.014 0.000 2.073 110 R HA -0.074 4.266 4.340 0.000 0.000 0.234 110 R C 2.298 178.606 176.300 0.013 0.000 1.134 110 R CA 1.240 57.349 56.100 0.014 0.000 0.952 110 R CB -0.625 29.687 30.300 0.020 0.000 0.850 110 R HN 0.272 nan 8.270 nan 0.000 0.433 111 A N 0.752 123.580 122.820 0.014 0.000 1.883 111 A HA -0.190 4.130 4.320 0.000 0.000 0.217 111 A C 2.251 179.842 177.584 0.012 0.000 1.186 111 A CA 2.162 54.212 52.037 0.021 0.000 0.624 111 A CB -0.987 18.024 19.000 0.019 0.000 0.822 111 A HN 0.320 nan 8.150 nan 0.000 0.444 112 T N -0.375 114.168 114.554 -0.018 0.000 2.652 112 T HA -0.174 4.176 4.350 0.000 0.000 0.267 112 T C 2.075 176.774 174.700 -0.001 0.000 1.039 112 T CA 1.666 63.751 62.100 -0.025 0.000 1.153 112 T CB -0.268 68.561 68.868 -0.065 0.000 0.863 112 T HN 0.518 nan 8.240 nan 0.000 0.428 113 R N 0.841 121.341 120.500 0.000 0.000 2.083 113 R HA -0.024 4.316 4.340 0.000 0.000 0.237 113 R C 2.838 179.141 176.300 0.005 0.000 1.137 113 R CA 1.362 57.463 56.100 0.003 0.000 0.951 113 R CB -0.537 29.764 30.300 0.003 0.000 0.851 113 R HN 0.383 nan 8.270 nan 0.000 0.434 114 A N 1.017 123.844 122.820 0.011 0.000 1.902 114 A HA -0.140 4.180 4.320 0.000 0.000 0.217 114 A C 2.165 179.763 177.584 0.024 0.000 1.181 114 A CA 1.219 53.261 52.037 0.009 0.000 0.623 114 A CB -0.479 18.533 19.000 0.019 0.000 0.818 114 A HN 0.183 nan 8.150 nan 0.000 0.443 115 L N -1.183 120.081 121.223 0.068 0.000 2.072 115 L HA -0.128 4.212 4.340 0.000 0.000 0.205 115 L C 2.816 179.756 176.870 0.117 0.000 1.079 115 L CA 0.883 55.812 54.840 0.148 0.000 0.752 115 L CB -0.407 41.746 42.059 0.158 0.000 0.906 115 L HN 0.238 nan 8.230 nan 0.000 0.436 116 R N 0.045 120.579 120.500 0.057 0.000 2.096 116 R HA -0.189 4.151 4.340 0.000 0.000 0.235 116 R C 2.021 178.329 176.300 0.013 0.000 1.127 116 R CA 1.280 57.404 56.100 0.040 0.000 0.968 116 R CB -0.494 29.817 30.300 0.018 0.000 0.861 116 R HN 0.505 nan 8.270 nan 0.000 0.440 117 E N 0.182 120.373 120.200 -0.015 0.000 2.072 117 E HA -0.159 4.191 4.350 0.000 0.000 0.190 117 E C 2.037 178.565 176.600 -0.119 0.000 0.982 117 E CA 0.679 57.048 56.400 -0.051 0.000 0.803 117 E CB 0.130 29.799 29.700 -0.052 0.000 0.755 117 E HN -0.088 nan 8.360 nan 0.000 0.453 118 R N -0.152 120.227 120.500 -0.202 0.000 2.073 118 R HA 0.005 4.345 4.340 0.000 0.000 0.229 118 R C 0.020 175.927 176.300 -0.654 0.000 1.120 118 R CA 1.003 56.793 56.100 -0.516 0.000 0.967 118 R CB -0.156 29.700 30.300 -0.740 0.000 0.862 118 R HN 0.112 nan 8.270 nan 0.000 0.436 119 F N 0.951 120.902 119.950 0.002 0.000 2.622 119 F HA 0.372 4.899 4.527 0.000 0.000 0.338 119 F C -1.604 174.200 175.800 0.008 0.000 1.334 119 F CA -2.348 55.657 58.000 0.008 0.000 1.179 119 F CB 1.794 40.806 39.000 0.019 0.000 1.471 119 F HN -0.022 nan 8.300 nan 0.000 0.576 120 P HA -0.129 nan 4.420 nan 0.000 0.228 120 P C 0.939 178.284 177.300 0.076 0.000 1.151 120 P CA 1.304 64.447 63.100 0.072 0.000 0.770 120 P CB 0.497 32.216 31.700 0.033 0.000 0.786 121 E N -0.817 119.441 120.200 0.097 0.000 2.447 121 E HA 0.061 4.411 4.350 0.000 0.000 0.195 121 E C 0.701 177.339 176.600 0.064 0.000 1.028 121 E CA -0.280 56.162 56.400 0.070 0.000 0.876 121 E CB -0.191 29.547 29.700 0.064 0.000 0.885 121 E HN 0.218 nan 8.360 nan 0.000 0.500 122 L N 1.517 122.795 121.223 0.092 0.000 2.360 122 L HA 0.280 4.620 4.340 0.000 0.000 0.276 122 L C 0.445 177.334 176.870 0.032 0.000 1.121 122 L CA -0.005 54.870 54.840 0.057 0.000 0.845 122 L CB 0.958 43.059 42.059 0.071 0.000 1.143 122 L HN -0.069 nan 8.230 nan 0.000 0.452 123 G N 6.450 115.249 108.800 -0.003 0.000 2.380 123 G HA2 0.453 4.414 3.960 0.000 0.000 0.262 123 G HA3 0.453 4.414 3.960 0.000 0.000 0.262 123 G C -0.492 174.379 174.900 -0.048 0.000 1.243 123 G CA -0.523 44.560 45.100 -0.028 0.000 0.865 123 G HN 0.515 nan 8.290 nan 0.000 0.513 124 I N 3.088 123.626 120.570 -0.054 0.000 2.362 124 I HA 0.345 4.515 4.170 0.000 0.000 0.289 124 I C -0.039 176.008 176.117 -0.118 0.000 0.994 124 I CA -1.163 60.090 61.300 -0.080 0.000 1.158 124 I CB 1.414 39.379 38.000 -0.059 0.000 1.315 124 I HN 0.308 nan 8.210 nan 0.000 0.451 125 I N 5.947 126.421 120.570 -0.160 0.000 2.354 125 I HA 0.208 4.378 4.170 0.000 0.000 0.286 125 I C 0.630 176.605 176.117 -0.237 0.000 1.007 125 I CA -0.429 60.763 61.300 -0.180 0.000 1.167 125 I CB 1.587 39.469 38.000 -0.196 0.000 1.320 125 I HN 0.587 nan 8.210 nan 0.000 0.458 126 T N 0.450 114.871 114.554 -0.221 0.000 2.913 126 T HA 0.246 4.596 4.350 0.000 0.000 0.287 126 T C -0.302 174.282 174.700 -0.193 0.000 1.008 126 T CA -0.791 61.116 62.100 -0.322 0.000 1.067 126 T CB 1.713 70.232 68.868 -0.582 0.000 0.996 126 T HN 0.400 nan 8.240 nan 0.000 0.513 127 D N 1.274 121.531 120.400 -0.238 0.000 2.316 127 D HA 0.316 4.956 4.640 0.000 0.000 0.245 127 D C -0.742 175.653 176.300 0.158 0.000 1.171 127 D CA -0.369 53.586 54.000 -0.075 0.000 0.856 127 D CB 0.629 41.339 40.800 -0.150 0.000 1.090 127 D HN 0.388 nan 8.370 nan 0.000 0.476 128 V N 3.458 123.446 119.914 0.123 0.000 2.318 128 V HA 0.776 4.896 4.120 0.000 0.000 0.271 128 V C 0.155 176.281 176.094 0.054 0.000 1.030 128 V CA -0.157 62.212 62.300 0.115 0.000 0.844 128 V CB 0.025 31.882 31.823 0.057 0.000 1.015 128 V HN 0.792 nan 8.190 nan 0.000 0.460 129 A N 4.379 127.270 122.820 0.117 0.000 2.569 129 A HA 0.655 4.975 4.320 0.000 0.000 0.292 129 A C -0.448 177.260 177.584 0.207 0.000 1.032 129 A CA -0.551 51.541 52.037 0.091 0.000 0.669 129 A CB 0.915 19.935 19.000 0.034 0.000 1.290 129 A HN 0.561 nan 8.150 nan 0.000 0.422 130 L N 0.783 122.096 121.223 0.150 0.000 2.693 130 L HA 0.146 4.486 4.340 0.000 0.000 0.235 130 L C 1.644 178.589 176.870 0.126 0.000 1.127 130 L CA 0.571 55.555 54.840 0.239 0.000 0.914 130 L CB -0.166 41.975 42.059 0.137 0.000 1.193 130 L HN 0.936 nan 8.230 nan 0.000 0.502 131 D N 0.952 121.371 120.400 0.031 0.000 2.218 131 D HA -0.141 4.500 4.640 0.000 0.000 0.204 131 D C -0.940 175.260 176.300 -0.166 0.000 0.976 131 D CA 0.856 54.836 54.000 -0.034 0.000 0.853 131 D CB -1.237 39.580 40.800 0.027 0.000 0.939 131 D HN 0.278 nan 8.370 nan 0.000 0.481 132 P HA 0.078 nan 4.420 nan 0.000 0.241 132 P C 0.506 177.310 177.300 -0.826 0.000 1.191 132 P CA 0.508 63.208 63.100 -0.666 0.000 0.771 132 P CB -0.250 30.865 31.700 -0.974 0.000 0.929 133 F N -1.484 118.436 119.950 -0.049 0.000 2.746 133 F HA 0.172 4.699 4.527 0.000 0.000 0.313 133 F C 1.176 176.897 175.800 -0.132 0.000 1.095 133 F CA -0.193 57.758 58.000 -0.080 0.000 1.224 133 F CB -0.905 38.049 39.000 -0.075 0.000 1.060 133 F HN -0.253 nan 8.300 nan 0.000 0.584 134 T N -2.535 111.963 114.554 -0.094 0.000 2.909 134 T HA 0.223 4.573 4.350 0.000 0.000 0.286 134 T C 1.190 175.697 174.700 -0.322 0.000 1.002 134 T CA -0.283 61.627 62.100 -0.317 0.000 1.074 134 T CB 1.656 70.078 68.868 -0.743 0.000 0.984 134 T HN 0.055 nan 8.240 nan 0.000 0.495 135 T N 1.067 115.462 114.554 -0.265 0.000 2.849 135 T HA -0.142 4.208 4.350 0.000 0.000 0.270 135 T C 1.226 175.878 174.700 -0.080 0.000 1.066 135 T CA 1.953 63.986 62.100 -0.112 0.000 1.130 135 T CB -0.574 68.293 68.868 -0.002 0.000 0.864 135 T HN 1.007 nan 8.240 nan 0.000 0.481 136 H N -0.871 118.209 119.070 0.016 0.000 2.594 136 H HA 0.552 5.108 4.556 0.000 0.000 0.279 136 H C 1.530 176.872 175.328 0.024 0.000 1.042 136 H CA -0.532 55.528 56.048 0.019 0.000 1.177 136 H CB -0.714 29.062 29.762 0.023 0.000 1.524 136 H HN 0.175 nan 8.280 nan 0.000 0.537 137 G N 2.358 111.090 108.800 -0.114 0.000 2.228 137 G HA2 -0.371 3.590 3.960 0.000 0.000 0.291 137 G HA3 -0.371 3.590 3.960 0.000 0.000 0.291 137 G C -0.003 174.967 174.900 0.117 0.000 0.727 137 G CA 0.397 45.478 45.100 -0.033 0.000 0.835 137 G HN 0.598 nan 8.290 nan 0.000 0.470 138 Q N -0.369 119.598 119.800 0.277 0.000 3.252 138 Q HA -0.130 4.210 4.340 0.000 0.000 0.402 138 Q C 0.493 176.587 176.000 0.158 0.000 1.131 138 Q CA 1.111 57.098 55.803 0.306 0.000 1.152 138 Q CB 0.227 29.157 28.738 0.320 0.000 1.184 138 Q HN 0.490 nan 8.270 nan 0.000 0.516 139 D N 0.725 121.169 120.400 0.074 0.000 2.349 139 D HA 0.157 4.798 4.640 0.000 0.000 0.224 139 D C 0.887 177.125 176.300 -0.104 0.000 1.029 139 D CA 0.936 54.924 54.000 -0.020 0.000 0.879 139 D CB 0.343 41.143 40.800 0.000 0.000 0.906 139 D HN 0.588 nan 8.370 nan 0.000 0.528 140 G N -0.523 108.210 108.800 -0.113 0.000 2.827 140 G HA2 0.474 4.434 3.960 0.000 0.000 0.296 140 G HA3 0.474 4.434 3.960 0.000 0.000 0.296 140 G C -1.089 173.832 174.900 0.035 0.000 1.362 140 G CA -0.695 44.352 45.100 -0.089 0.000 0.809 140 G HN -0.105 nan 8.290 nan 0.000 0.522 141 I N 1.123 121.690 120.570 -0.005 0.000 2.496 141 I HA 0.275 4.445 4.170 0.000 0.000 0.285 141 I C 0.273 176.350 176.117 -0.066 0.000 1.080 141 I CA -0.160 61.160 61.300 0.033 0.000 1.404 141 I CB 0.697 38.708 38.000 0.018 0.000 1.403 141 I HN 0.199 nan 8.210 nan 0.000 0.539 142 L N 5.598 126.761 121.223 -0.099 0.000 2.334 142 L HA 0.247 4.587 4.340 0.000 0.000 0.277 142 L C 0.469 177.299 176.870 -0.067 0.000 1.075 142 L CA -0.829 53.908 54.840 -0.173 0.000 0.804 142 L CB 1.080 42.931 42.059 -0.347 0.000 1.174 142 L HN 0.607 nan 8.230 nan 0.000 0.438 143 D N 0.073 120.461 120.400 -0.020 0.000 2.440 143 D HA 0.006 4.646 4.640 0.000 0.000 0.269 143 D C 0.302 176.614 176.300 0.019 0.000 1.249 143 D CA -0.423 53.593 54.000 0.026 0.000 1.055 143 D CB 0.560 41.410 40.800 0.083 0.000 1.104 143 D HN 0.355 nan 8.370 nan 0.000 0.561 144 D N -1.231 119.185 120.400 0.027 0.000 2.347 144 D HA -0.045 4.595 4.640 0.000 0.000 0.215 144 D C 0.217 176.529 176.300 0.021 0.000 0.976 144 D CA 0.584 54.594 54.000 0.018 0.000 0.884 144 D CB -0.011 40.799 40.800 0.016 0.000 0.915 144 D HN 0.369 nan 8.370 nan 0.000 0.526 145 D N -0.529 119.894 120.400 0.038 0.000 2.340 145 D HA 0.145 4.785 4.640 0.000 0.000 0.217 145 D C 1.486 177.818 176.300 0.053 0.000 1.081 145 D CA 0.212 54.236 54.000 0.040 0.000 0.842 145 D CB 0.668 41.491 40.800 0.039 0.000 0.934 145 D HN 0.184 nan 8.370 nan 0.000 0.511 146 G N 1.164 109.986 108.800 0.037 0.000 2.143 146 G HA2 -0.317 3.643 3.960 0.000 0.000 0.249 146 G HA3 -0.317 3.643 3.960 0.000 0.000 0.249 146 G C -0.057 174.875 174.900 0.054 0.000 0.981 146 G CA -0.095 45.010 45.100 0.009 0.000 0.665 146 G HN 0.409 nan 8.290 nan 0.000 0.528 147 Y N 1.166 121.443 120.300 -0.037 0.000 2.316 147 Y HA 0.503 5.053 4.550 0.000 0.000 0.331 147 Y C 0.688 176.562 175.900 -0.043 0.000 1.083 147 Y CA -0.859 57.231 58.100 -0.017 0.000 1.206 147 Y CB 1.307 39.765 38.460 -0.004 0.000 1.195 147 Y HN 0.197 nan 8.280 nan 0.000 0.497 148 V N 8.604 128.105 119.914 -0.689 0.000 2.400 148 V HA -0.034 4.086 4.120 0.000 0.000 0.263 148 V C 0.372 175.967 176.094 -0.832 0.000 1.026 148 V CA -0.160 61.740 62.300 -0.666 0.000 1.077 148 V CB -0.949 30.493 31.823 -0.636 0.000 1.054 148 V HN 0.622 nan 8.190 nan 0.000 0.477 149 L N 4.405 125.388 121.223 -0.400 0.000 2.559 149 L HA 0.029 4.370 4.340 0.000 0.000 0.274 149 L C 1.549 178.315 176.870 -0.174 0.000 1.205 149 L CA 0.296 55.028 54.840 -0.181 0.000 0.907 149 L CB -0.142 41.882 42.059 -0.058 0.000 1.153 149 L HN 0.627 nan 8.230 nan 0.000 0.490 150 N N 1.593 120.240 118.700 -0.088 0.000 2.081 150 N HA -0.155 4.585 4.740 0.000 0.000 0.191 150 N C 1.176 176.655 175.510 -0.051 0.000 1.053 150 N CA 1.486 54.492 53.050 -0.072 0.000 0.846 150 N CB 0.244 38.730 38.487 -0.003 0.000 1.032 150 N HN 0.630 nan 8.380 nan 0.000 0.431 151 D N -0.460 119.928 120.400 -0.019 0.000 2.149 151 D HA -0.057 4.583 4.640 0.000 0.000 0.201 151 D C 2.004 178.289 176.300 -0.025 0.000 0.972 151 D CA 0.477 54.466 54.000 -0.018 0.000 0.835 151 D CB -0.382 40.415 40.800 -0.004 0.000 0.966 151 D HN 0.082 nan 8.370 nan 0.000 0.476 152 V N 0.740 120.641 119.914 -0.022 0.000 2.407 152 V HA -0.209 3.911 4.120 0.000 0.000 0.248 152 V C 2.358 178.434 176.094 -0.031 0.000 1.055 152 V CA 1.618 63.904 62.300 -0.023 0.000 1.049 152 V CB -0.373 31.443 31.823 -0.013 0.000 0.662 152 V HN 0.152 nan 8.190 nan 0.000 0.455 153 S N -0.106 115.564 115.700 -0.050 0.000 2.387 153 S HA -0.084 4.386 4.470 0.000 0.000 0.226 153 S C 1.916 176.488 174.600 -0.047 0.000 1.026 153 S CA 1.055 59.222 58.200 -0.055 0.000 0.972 153 S CB -0.226 62.911 63.200 -0.104 0.000 0.814 153 S HN 0.396 nan 8.310 nan 0.000 0.477 154 I N 2.766 123.306 120.570 -0.050 0.000 2.194 154 I HA -0.183 3.987 4.170 0.000 0.000 0.246 154 I C 1.905 177.994 176.117 -0.046 0.000 1.093 154 I CA 1.265 62.538 61.300 -0.044 0.000 1.355 154 I CB -1.561 36.417 38.000 -0.037 0.000 1.046 154 I HN 0.202 nan 8.210 nan 0.000 0.413 155 D N 0.626 120.998 120.400 -0.046 0.000 2.158 155 D HA -0.129 4.511 4.640 0.000 0.000 0.197 155 D C 2.397 178.649 176.300 -0.079 0.000 0.995 155 D CA 1.099 55.062 54.000 -0.061 0.000 0.846 155 D CB -0.078 40.688 40.800 -0.056 0.000 0.941 155 D HN 0.223 nan 8.370 nan 0.000 0.456 156 V N 0.751 120.639 119.914 -0.043 0.000 2.488 156 V HA -0.124 3.996 4.120 0.000 0.000 0.246 156 V C 2.621 178.708 176.094 -0.011 0.000 1.046 156 V CA 0.723 63.020 62.300 -0.004 0.000 1.053 156 V CB -0.367 31.495 31.823 0.066 0.000 0.679 156 V HN 0.147 nan 8.190 nan 0.000 0.458 157 L N -0.341 120.866 121.223 -0.027 0.000 2.131 157 L HA -0.143 4.198 4.340 0.000 0.000 0.210 157 L C 2.468 179.292 176.870 -0.076 0.000 1.092 157 L CA 0.991 55.807 54.840 -0.041 0.000 0.759 157 L CB -0.639 41.398 42.059 -0.035 0.000 0.903 157 L HN 0.186 nan 8.230 nan 0.000 0.435 158 V N -0.179 119.688 119.914 -0.079 0.000 2.270 158 V HA -0.260 3.860 4.120 0.000 0.000 0.245 158 V C 2.628 178.648 176.094 -0.124 0.000 1.043 158 V CA 1.690 63.936 62.300 -0.089 0.000 1.014 158 V CB -0.524 31.253 31.823 -0.076 0.000 0.645 158 V HN 0.410 nan 8.190 nan 0.000 0.447 159 R N -0.306 120.097 120.500 -0.163 0.000 2.103 159 R HA -0.276 4.064 4.340 0.000 0.000 0.242 159 R C 2.389 178.598 176.300 -0.152 0.000 1.142 159 R CA 2.100 58.061 56.100 -0.232 0.000 0.960 159 R CB -0.434 29.551 30.300 -0.525 0.000 0.858 159 R HN 0.625 nan 8.270 nan 0.000 0.439 160 Q N 0.446 120.169 119.800 -0.128 0.000 2.046 160 Q HA -0.144 4.196 4.340 0.000 0.000 0.200 160 Q C 2.103 177.774 176.000 -0.548 0.000 0.975 160 Q CA 1.659 57.305 55.803 -0.261 0.000 0.836 160 Q CB -0.092 28.517 28.738 -0.214 0.000 0.896 160 Q HN 0.377 nan 8.270 nan 0.000 0.428 161 A N 0.852 123.458 122.820 -0.356 0.000 1.902 161 A HA -0.148 4.172 4.320 0.000 0.000 0.217 161 A C 2.083 179.536 177.584 -0.218 0.000 1.181 161 A CA 1.165 53.032 52.037 -0.284 0.000 0.623 161 A CB -0.716 18.212 19.000 -0.120 0.000 0.818 161 A HN 0.462 nan 8.150 nan 0.000 0.443 162 L N 0.411 121.533 121.223 -0.168 0.000 2.046 162 L HA -0.209 4.131 4.340 0.000 0.000 0.208 162 L C 3.054 179.848 176.870 -0.127 0.000 1.077 162 L CA 1.690 56.457 54.840 -0.120 0.000 0.747 162 L CB -0.516 41.510 42.059 -0.055 0.000 0.896 162 L HN 0.638 nan 8.230 nan 0.000 0.432 163 S N -1.564 114.060 115.700 -0.128 0.000 2.399 163 S HA -0.218 4.252 4.470 0.000 0.000 0.231 163 S C 1.721 176.339 174.600 0.030 0.000 1.022 163 S CA 1.060 59.232 58.200 -0.047 0.000 0.983 163 S CB -0.699 62.490 63.200 -0.019 0.000 0.803 163 S HN 0.547 nan 8.310 nan 0.000 0.480 164 H N 1.247 120.268 119.070 -0.080 0.000 2.333 164 H HA 0.195 4.751 4.556 0.000 0.000 0.302 164 H C 2.710 177.956 175.328 -0.136 0.000 1.075 164 H CA 0.708 56.703 56.048 -0.088 0.000 1.348 164 H CB -0.253 29.462 29.762 -0.079 0.000 1.393 164 H HN 0.583 nan 8.280 nan 0.000 0.509 165 A N 1.402 124.163 122.820 -0.098 0.000 1.908 165 A HA -0.229 4.091 4.320 0.000 0.000 0.218 165 A C 2.066 179.462 177.584 -0.313 0.000 1.181 165 A CA 1.880 53.718 52.037 -0.332 0.000 0.627 165 A CB -0.390 18.169 19.000 -0.734 0.000 0.818 165 A HN 0.459 nan 8.150 nan 0.000 0.445 166 E N -0.315 119.760 120.200 -0.208 0.000 2.153 166 E HA -0.058 4.292 4.350 0.000 0.000 0.194 166 E C 2.062 178.656 176.600 -0.010 0.000 0.988 166 E CA 0.931 57.305 56.400 -0.044 0.000 0.811 166 E CB -0.261 29.447 29.700 0.014 0.000 0.746 166 E HN 0.623 nan 8.360 nan 0.000 0.466 167 A N -0.019 122.797 122.820 -0.006 0.000 2.168 167 A HA 0.161 4.481 4.320 0.000 0.000 0.215 167 A C 1.791 179.371 177.584 -0.007 0.000 1.152 167 A CA 1.072 53.112 52.037 0.005 0.000 0.716 167 A CB -0.275 18.737 19.000 0.019 0.000 0.794 167 A HN 0.369 nan 8.150 nan 0.000 0.465 168 G N -2.530 106.258 108.800 -0.021 0.000 2.184 168 G HA2 0.169 4.129 3.960 0.000 0.000 0.206 168 G HA3 0.169 4.129 3.960 0.000 0.000 0.206 168 G C 0.378 175.263 174.900 -0.026 0.000 0.995 168 G CA 0.065 45.155 45.100 -0.016 0.000 0.651 168 G HN 1.536 nan 8.290 nan 0.000 0.511 169 A N 0.010 122.806 122.820 -0.040 0.000 2.546 169 A HA 0.542 4.863 4.320 0.000 0.000 0.243 169 A C 1.259 178.816 177.584 -0.046 0.000 1.063 169 A CA 1.340 53.347 52.037 -0.051 0.000 0.757 169 A CB 0.253 19.217 19.000 -0.061 0.000 0.991 169 A HN 0.512 nan 8.150 nan 0.000 0.503 170 Q N 0.759 120.533 119.800 -0.043 0.000 2.378 170 Q HA 0.179 4.519 4.340 0.000 0.000 0.205 170 Q C -0.312 175.658 176.000 -0.050 0.000 0.954 170 Q CA 0.852 56.633 55.803 -0.037 0.000 0.901 170 Q CB 0.245 28.965 28.738 -0.030 0.000 0.981 170 Q HN 0.526 nan 8.270 nan 0.000 0.483 171 V N 0.339 120.213 119.914 -0.066 0.000 2.777 171 V HA 0.444 4.564 4.120 0.000 0.000 0.306 171 V C -0.889 175.167 176.094 -0.063 0.000 1.112 171 V CA -1.227 61.026 62.300 -0.079 0.000 0.917 171 V CB 1.980 33.727 31.823 -0.127 0.000 1.018 171 V HN -0.030 nan 8.190 nan 0.000 0.426 172 V N 1.134 121.029 119.914 -0.032 0.000 2.513 172 V HA 1.015 5.135 4.120 0.000 0.000 0.299 172 V C 0.118 176.222 176.094 0.017 0.000 1.035 172 V CA -0.552 61.760 62.300 0.019 0.000 0.889 172 V CB 1.681 33.543 31.823 0.064 0.000 0.988 172 V HN 1.333 nan 8.190 nan 0.000 0.440 173 A N 5.569 128.423 122.820 0.057 0.000 2.536 173 A HA 0.833 5.154 4.320 0.000 0.000 0.329 173 A C -2.825 174.868 177.584 0.181 0.000 1.321 173 A CA -1.742 50.382 52.037 0.145 0.000 0.804 173 A CB 0.718 19.843 19.000 0.209 0.000 1.126 173 A HN 0.752 nan 8.150 nan 0.000 0.480 174 P HA 0.117 nan 4.420 nan 0.000 0.276 174 P C 0.761 178.035 177.300 -0.044 0.000 1.264 174 P CA 0.223 63.346 63.100 0.038 0.000 0.769 174 P CB 1.136 32.854 31.700 0.030 0.000 0.840 175 S N 1.209 116.695 115.700 -0.356 0.000 2.554 175 S HA -0.012 4.458 4.470 0.000 0.000 0.226 175 S C 1.113 175.511 174.600 -0.336 0.000 0.980 175 S CA -0.234 57.470 58.200 -0.827 0.000 0.939 175 S CB -0.462 61.880 63.200 -1.429 0.000 0.832 175 S HN 0.414 nan 8.310 nan 0.000 0.486 176 D N 1.201 121.510 120.400 -0.152 0.000 2.224 176 D HA -0.110 4.530 4.640 0.000 0.000 0.205 176 D C 0.758 177.061 176.300 0.006 0.000 0.965 176 D CA 0.374 54.332 54.000 -0.069 0.000 0.852 176 D CB -0.410 40.346 40.800 -0.073 0.000 0.947 176 D HN 0.250 nan 8.370 nan 0.000 0.494 177 M N -0.165 119.448 119.600 0.021 0.000 2.537 177 M HA -0.150 4.330 4.480 0.000 0.000 0.205 177 M C -0.574 175.758 176.300 0.053 0.000 0.450 177 M CA 0.621 55.967 55.300 0.077 0.000 0.553 177 M CB -1.552 31.145 32.600 0.161 0.000 2.046 177 M HN 0.215 nan 8.290 nan 0.000 0.797 178 M N 0.238 119.826 119.600 -0.020 0.000 2.211 178 M HA 0.241 4.721 4.480 0.000 0.000 0.356 178 M C 0.635 176.932 176.300 -0.005 0.000 1.216 178 M CA -0.089 55.186 55.300 -0.042 0.000 1.134 178 M CB 0.420 32.974 32.600 -0.077 0.000 1.564 178 M HN 0.054 nan 8.290 nan 0.000 0.463 179 D N 1.717 122.122 120.400 0.009 0.000 2.443 179 D HA 0.241 4.881 4.640 0.000 0.000 0.239 179 D C 1.298 177.601 176.300 0.005 0.000 1.136 179 D CA 1.085 55.095 54.000 0.016 0.000 0.879 179 D CB 0.549 41.366 40.800 0.028 0.000 1.195 179 D HN 0.928 nan 8.370 nan 0.000 0.443 180 G N 2.413 111.217 108.800 0.007 0.000 2.175 180 G HA2 -0.376 3.584 3.960 0.000 0.000 0.265 180 G HA3 -0.376 3.584 3.960 0.000 0.000 0.265 180 G C 1.337 176.234 174.900 -0.004 0.000 0.979 180 G CA 0.837 45.938 45.100 0.002 0.000 0.663 180 G HN 0.595 nan 8.290 nan 0.000 0.533 181 R N 0.375 120.871 120.500 -0.007 0.000 2.115 181 R HA 0.078 4.418 4.340 0.000 0.000 0.226 181 R C 2.206 178.500 176.300 -0.009 0.000 1.100 181 R CA 1.606 57.698 56.100 -0.013 0.000 0.980 181 R CB -0.517 29.772 30.300 -0.018 0.000 0.875 181 R HN 0.404 nan 8.270 nan 0.000 0.445 182 I N 1.951 122.519 120.570 -0.003 0.000 2.163 182 I HA -0.129 4.041 4.170 0.000 0.000 0.243 182 I C 2.582 178.696 176.117 -0.005 0.000 1.085 182 I CA 1.692 62.991 61.300 -0.002 0.000 1.347 182 I CB -1.781 36.217 38.000 -0.002 0.000 1.044 182 I HN 0.369 nan 8.210 nan 0.000 0.408 183 G N 0.407 109.204 108.800 -0.005 0.000 2.418 183 G HA2 -0.161 3.799 3.960 0.000 0.000 0.217 183 G HA3 -0.161 3.799 3.960 0.000 0.000 0.217 183 G C 1.854 176.750 174.900 -0.007 0.000 1.158 183 G CA 0.973 46.071 45.100 -0.004 0.000 0.771 183 G HN 0.499 nan 8.290 nan 0.000 0.545 184 A N 0.656 123.470 122.820 -0.010 0.000 1.898 184 A HA 0.090 4.410 4.320 0.000 0.000 0.216 184 A C 2.393 179.967 177.584 -0.017 0.000 1.181 184 A CA 1.198 53.226 52.037 -0.015 0.000 0.620 184 A CB -0.318 18.670 19.000 -0.020 0.000 0.819 184 A HN 0.373 nan 8.150 nan 0.000 0.442 185 I N -1.027 119.533 120.570 -0.017 0.000 2.252 185 I HA -0.225 3.945 4.170 0.000 0.000 0.245 185 I C 2.662 178.775 176.117 -0.007 0.000 1.102 185 I CA 1.625 62.914 61.300 -0.018 0.000 1.385 185 I CB -0.224 37.765 38.000 -0.019 0.000 1.064 185 I HN 0.298 nan 8.210 nan 0.000 0.414 186 R N 1.450 121.948 120.500 -0.004 0.000 2.073 186 R HA -0.205 4.135 4.340 0.000 0.000 0.234 186 R C 2.042 178.345 176.300 0.004 0.000 1.134 186 R CA 1.815 57.916 56.100 0.003 0.000 0.952 186 R CB -0.595 29.705 30.300 0.000 0.000 0.850 186 R HN 0.327 nan 8.270 nan 0.000 0.433 187 E N -0.675 119.525 120.200 -0.001 0.000 2.065 187 E HA -0.254 4.096 4.350 0.000 0.000 0.201 187 E C 1.778 178.376 176.600 -0.002 0.000 1.016 187 E CA 1.815 58.213 56.400 -0.003 0.000 0.818 187 E CB -0.268 29.427 29.700 -0.008 0.000 0.749 187 E HN 0.498 nan 8.360 nan 0.000 0.453 188 A N 0.456 123.274 122.820 -0.003 0.000 1.898 188 A HA -0.136 4.184 4.320 0.000 0.000 0.216 188 A C 2.168 179.771 177.584 0.031 0.000 1.181 188 A CA 0.977 53.014 52.037 0.001 0.000 0.620 188 A CB -0.568 18.424 19.000 -0.013 0.000 0.819 188 A HN 0.233 nan 8.150 nan 0.000 0.442 189 L N -0.539 120.711 121.223 0.046 0.000 2.017 189 L HA -0.194 4.146 4.340 0.000 0.000 0.208 189 L C 2.720 179.633 176.870 0.070 0.000 1.073 189 L CA 1.448 56.351 54.840 0.105 0.000 0.745 189 L CB -0.545 41.561 42.059 0.079 0.000 0.894 189 L HN 0.373 nan 8.230 nan 0.000 0.432 190 E N -0.144 120.073 120.200 0.028 0.000 2.077 190 E HA -0.158 4.192 4.350 0.000 0.000 0.193 190 E C 2.354 178.941 176.600 -0.021 0.000 0.989 190 E CA 1.449 57.851 56.400 0.003 0.000 0.800 190 E CB -0.178 29.523 29.700 0.001 0.000 0.746 190 E HN 0.397 nan 8.360 nan 0.000 0.452 191 S N 0.850 116.539 115.700 -0.018 0.000 2.399 191 S HA -0.092 4.378 4.470 0.000 0.000 0.231 191 S C 1.900 176.466 174.600 -0.058 0.000 1.022 191 S CA 0.983 59.163 58.200 -0.032 0.000 0.983 191 S CB -0.027 63.159 63.200 -0.025 0.000 0.803 191 S HN 0.351 nan 8.310 nan 0.000 0.480 192 A N 0.280 123.059 122.820 -0.069 0.000 2.251 192 A HA 0.508 4.828 4.320 0.000 0.000 0.209 192 A C 1.612 178.991 177.584 -0.341 0.000 1.187 192 A CA 0.662 52.607 52.037 -0.153 0.000 0.823 192 A CB -0.820 18.143 19.000 -0.061 0.000 0.846 192 A HN 0.829 nan 8.150 nan 0.000 0.486 193 G N -0.778 107.886 108.800 -0.226 0.000 2.148 193 G HA2 -0.252 3.708 3.960 0.000 0.000 0.254 193 G HA3 -0.252 3.708 3.960 0.000 0.000 0.254 193 G C 0.129 174.885 174.900 -0.241 0.000 0.981 193 G CA 0.375 45.346 45.100 -0.216 0.000 0.670 193 G HN 0.694 nan 8.290 nan 0.000 0.528 194 H N 0.909 119.972 119.070 -0.011 0.000 2.768 194 H HA 0.314 4.870 4.556 0.000 0.000 0.219 194 H C 1.655 176.978 175.328 -0.008 0.000 1.898 194 H CA 0.680 56.723 56.048 -0.009 0.000 1.313 194 H CB -0.033 29.723 29.762 -0.009 0.000 1.701 194 H HN 0.222 nan 8.280 nan 0.000 0.534 195 T N 0.367 114.957 114.554 0.060 0.000 2.951 195 T HA -0.081 4.270 4.350 0.000 0.000 0.268 195 T C 1.651 176.372 174.700 0.036 0.000 1.073 195 T CA 0.892 63.012 62.100 0.033 0.000 1.134 195 T CB 0.219 69.091 68.868 0.008 0.000 0.884 195 T HN 0.502 nan 8.240 nan 0.000 0.479 196 N N 0.916 119.643 118.700 0.045 0.000 2.236 196 N HA 0.102 4.842 4.740 0.000 0.000 0.196 196 N C 0.265 175.789 175.510 0.023 0.000 1.114 196 N CA 0.008 53.076 53.050 0.030 0.000 0.859 196 N CB 0.630 39.132 38.487 0.025 0.000 0.982 196 N HN 0.268 nan 8.380 nan 0.000 0.493 197 V N 2.330 122.265 119.914 0.035 0.000 2.485 197 V HA 0.142 4.262 4.120 0.000 0.000 0.287 197 V C 0.016 176.106 176.094 -0.007 0.000 1.022 197 V CA -0.453 61.851 62.300 0.006 0.000 1.067 197 V CB 0.056 31.871 31.823 -0.013 0.000 0.967 197 V HN 0.005 nan 8.190 nan 0.000 0.479 198 R N 4.460 124.944 120.500 -0.026 0.000 2.594 198 R HA 0.542 4.882 4.340 0.000 0.000 0.272 198 R C -0.606 175.666 176.300 -0.047 0.000 1.074 198 R CA -0.207 55.868 56.100 -0.041 0.000 1.105 198 R CB 1.115 31.374 30.300 -0.068 0.000 1.008 198 R HN 0.636 nan 8.270 nan 0.000 0.472 199 V N 3.693 123.580 119.914 -0.046 0.000 2.378 199 V HA 0.338 4.458 4.120 0.000 0.000 0.288 199 V C -0.198 175.854 176.094 -0.069 0.000 1.016 199 V CA -0.598 61.678 62.300 -0.040 0.000 0.840 199 V CB 1.463 33.275 31.823 -0.018 0.000 0.994 199 V HN 0.688 nan 8.190 nan 0.000 0.431 200 M N 5.495 125.041 119.600 -0.089 0.000 2.080 200 M HA 0.648 5.128 4.480 0.000 0.000 0.350 200 M C 0.209 176.486 176.300 -0.038 0.000 1.143 200 M CA -0.458 54.750 55.300 -0.152 0.000 1.064 200 M CB 0.634 33.059 32.600 -0.291 0.000 1.429 200 M HN 0.730 nan 8.290 nan 0.000 0.418 201 A N 4.343 127.153 122.820 -0.016 0.000 2.450 201 A HA 0.243 4.564 4.320 0.000 0.000 0.255 201 A C -1.192 176.447 177.584 0.092 0.000 1.096 201 A CA -0.104 51.970 52.037 0.062 0.000 0.778 201 A CB -0.092 18.922 19.000 0.022 0.000 1.031 201 A HN 0.790 nan 8.150 nan 0.000 0.494 202 Y N 3.120 123.418 120.300 -0.003 0.000 2.616 202 Y HA 0.139 4.689 4.550 0.000 0.000 0.350 202 Y C 1.536 177.432 175.900 -0.007 0.000 1.119 202 Y CA 0.361 58.469 58.100 0.013 0.000 1.467 202 Y CB 0.436 38.906 38.460 0.015 0.000 1.287 202 Y HN 0.753 nan 8.280 nan 0.000 0.504 203 S N 1.337 117.090 115.700 0.088 0.000 2.356 203 S HA 0.212 4.682 4.470 0.000 0.000 0.219 203 S C 1.056 175.655 174.600 -0.002 0.000 1.036 203 S CA 0.612 58.828 58.200 0.027 0.000 0.965 203 S CB 0.064 63.254 63.200 -0.018 0.000 0.864 203 S HN 0.591 nan 8.310 nan 0.000 0.471 207 A N 2.094 124.989 122.820 0.125 0.000 2.981 207 A HA 0.442 4.762 4.320 0.000 0.000 0.280 207 A C 0.239 177.840 177.584 0.029 0.000 1.797 207 A CA 0.410 52.482 52.037 0.059 0.000 1.456 207 A CB -0.501 18.497 19.000 -0.004 0.000 1.057 207 A HN 0.453 nan 8.150 nan 0.000 0.602 208 S N 0.955 116.590 115.700 -0.108 0.000 2.617 208 S HA 0.567 5.037 4.470 0.000 0.000 0.283 208 S C 1.170 175.568 174.600 -0.335 0.000 1.189 208 S CA 0.023 58.051 58.200 -0.287 0.000 1.036 208 S CB 1.298 64.132 63.200 -0.610 0.000 1.014 208 S HN 1.073 nan 8.310 nan 0.000 0.522 209 A N 2.883 125.526 122.820 -0.295 0.000 2.238 209 A HA 0.203 4.523 4.320 0.000 0.000 0.208 209 A C 0.785 178.163 177.584 -0.342 0.000 1.177 209 A CA 0.453 52.308 52.037 -0.304 0.000 0.804 209 A CB -0.519 18.285 19.000 -0.327 0.000 0.823 209 A HN 0.863 nan 8.150 nan 0.000 0.482 210 Y N -1.845 118.300 120.300 -0.258 0.000 2.546 210 Y HA 0.002 4.552 4.550 0.000 0.000 0.287 210 Y C 1.013 176.893 175.900 -0.033 0.000 1.158 210 Y CA 0.452 58.472 58.100 -0.133 0.000 1.307 210 Y CB -0.198 38.217 38.460 -0.075 0.000 1.036 210 Y HN 0.465 nan 8.280 nan 0.000 0.532 211 Y N -1.294 119.084 120.300 0.130 0.000 2.490 211 Y HA 0.193 4.743 4.550 0.000 0.000 0.281 211 Y C 2.175 178.131 175.900 0.094 0.000 1.174 211 Y CA -0.370 57.770 58.100 0.067 0.000 1.295 211 Y CB -1.029 37.423 38.460 -0.015 0.000 1.062 211 Y HN 0.078 nan 8.280 nan 0.000 0.522 212 G N 1.835 110.746 108.800 0.185 0.000 2.553 212 G HA2 -0.260 3.700 3.960 0.000 0.000 0.218 212 G HA3 -0.260 3.700 3.960 0.000 0.000 0.218 212 G C -0.432 174.523 174.900 0.092 0.000 1.195 212 G CA 0.907 46.073 45.100 0.110 0.000 0.779 212 G HN 0.283 nan 8.290 nan 0.000 0.577 213 P HA -0.115 nan 4.420 nan 0.000 0.216 213 P C 1.579 178.847 177.300 -0.053 0.000 1.150 213 P CA 0.737 63.843 63.100 0.011 0.000 0.837 213 P CB -0.140 31.580 31.700 0.033 0.000 0.786 214 F N 0.805 120.689 119.950 -0.110 0.000 2.171 214 F HA -0.162 4.365 4.527 0.000 0.000 0.300 214 F C 2.133 177.820 175.800 -0.189 0.000 1.090 214 F CA 1.462 59.369 58.000 -0.155 0.000 1.293 214 F CB -0.332 38.640 39.000 -0.047 0.000 1.013 214 F HN -0.274 nan 8.300 nan 0.000 0.486 215 R N 0.000 120.558 120.500 0.096 0.000 2.096 215 R HA -0.189 4.152 4.340 0.000 0.000 0.235 215 R C 1.994 178.192 176.300 -0.170 0.000 1.127 215 R CA 1.526 57.619 56.100 -0.013 0.000 0.968 215 R CB -0.752 29.599 30.300 0.085 0.000 0.861 215 R HN 0.309 nan 8.270 nan 0.000 0.440 216 D N 0.602 120.900 120.400 -0.171 0.000 2.092 216 D HA -0.137 4.504 4.640 0.000 0.000 0.193 216 D C 1.808 177.893 176.300 -0.360 0.000 0.994 216 D CA 1.738 55.612 54.000 -0.211 0.000 0.828 216 D CB -0.141 40.562 40.800 -0.161 0.000 0.963 216 D HN 0.187 nan 8.370 nan 0.000 0.450 217 A N 0.235 122.709 122.820 -0.577 0.000 1.873 217 A HA -0.180 4.141 4.320 0.000 0.000 0.218 217 A C 2.506 179.576 177.584 -0.857 0.000 1.193 217 A CA 2.993 54.435 52.037 -0.990 0.000 0.629 217 A CB -1.087 16.737 19.000 -1.960 0.000 0.826 217 A HN 0.371 nan 8.150 nan 0.000 0.447 218 V N -3.666 115.765 119.914 -0.805 0.000 3.406 218 V HA 0.472 4.592 4.120 0.000 0.000 0.263 218 V C 1.510 177.420 176.094 -0.305 0.000 1.172 218 V CA 0.939 62.939 62.300 -0.500 0.000 1.140 218 V CB -0.896 30.608 31.823 -0.531 0.000 0.784 218 V HN 1.764 nan 8.190 nan 0.000 0.467 219 G N 1.278 109.909 108.800 -0.280 0.000 2.137 219 G HA2 -0.286 3.674 3.960 0.000 0.000 0.237 219 G HA3 -0.286 3.674 3.960 0.000 0.000 0.237 219 G C 0.828 175.644 174.900 -0.140 0.000 1.002 219 G CA 1.013 46.005 45.100 -0.180 0.000 0.702 219 G HN 1.330 nan 8.290 nan 0.000 0.515 220 S N -1.073 114.543 115.700 -0.139 0.000 2.528 220 S HA 0.496 4.966 4.470 0.000 0.000 0.219 220 S C 2.413 176.987 174.600 -0.044 0.000 0.985 220 S CA 1.048 59.197 58.200 -0.085 0.000 0.914 220 S CB 0.270 63.438 63.200 -0.053 0.000 0.776 220 S HN 1.695 nan 8.310 nan 0.000 0.526 221 A N 0.661 123.451 122.820 -0.051 0.000 2.194 221 A HA 0.202 4.522 4.320 0.000 0.000 0.220 221 A C 1.260 178.838 177.584 -0.011 0.000 1.162 221 A CA 1.042 53.065 52.037 -0.023 0.000 0.674 221 A CB -0.380 18.598 19.000 -0.037 0.000 0.789 221 A HN 0.494 nan 8.150 nan 0.000 0.470 228 N N -0.501 118.224 118.700 0.042 0.000 2.509 228 N HA 0.660 5.400 4.740 0.000 0.000 0.280 228 N C -0.187 175.307 175.510 -0.026 0.000 1.306 228 N CA -1.109 51.947 53.050 0.011 0.000 0.782 228 N CB 2.032 40.519 38.487 0.000 0.000 1.493 228 N HN 0.316 nan 8.380 nan 0.000 0.498 229 K N -0.347 119.961 120.400 -0.153 0.000 2.646 229 K HA 0.366 4.686 4.320 0.000 0.000 0.206 229 K C 0.237 176.544 176.600 -0.488 0.000 1.069 229 K CA -0.284 55.694 56.287 -0.515 0.000 1.067 229 K CB 0.943 32.983 32.500 -0.768 0.000 0.807 229 K HN 0.582 nan 8.250 nan 0.000 0.482 230 A N 1.286 123.999 122.820 -0.179 0.000 2.172 230 A HA -0.108 4.212 4.320 0.000 0.000 0.216 230 A C 2.097 179.670 177.584 -0.019 0.000 1.154 230 A CA 1.628 53.614 52.037 -0.086 0.000 0.701 230 A CB -0.676 18.315 19.000 -0.016 0.000 0.789 230 A HN 0.390 nan 8.150 nan 0.000 0.465 231 T N -3.873 110.707 114.554 0.043 0.000 3.113 231 T HA 0.076 4.426 4.350 0.000 0.000 0.256 231 T C 1.179 176.044 174.700 0.275 0.000 1.131 231 T CA 1.105 63.333 62.100 0.213 0.000 1.074 231 T CB -0.426 68.691 68.868 0.416 0.000 0.944 231 T HN 0.776 nan 8.240 nan 0.000 0.516 232 Y N -0.648 119.676 120.300 0.040 0.000 2.844 232 Y HA 0.501 5.052 4.550 0.000 0.000 0.256 232 Y C 0.746 176.644 175.900 -0.004 0.000 1.134 232 Y CA -1.186 56.919 58.100 0.009 0.000 1.209 232 Y CB -0.068 38.375 38.460 -0.028 0.000 1.418 232 Y HN 0.048 nan 8.280 nan 0.000 0.459 233 Q N 2.145 121.798 119.800 -0.246 0.000 2.392 233 Q HA 0.274 4.614 4.340 0.000 0.000 0.262 233 Q C -0.435 175.502 176.000 -0.104 0.000 1.003 233 Q CA -0.103 55.611 55.803 -0.149 0.000 0.888 233 Q CB 1.030 29.661 28.738 -0.179 0.000 1.260 233 Q HN 0.318 nan 8.270 nan 0.000 0.435 234 M N 1.720 121.228 119.600 -0.154 0.000 2.245 234 M HA -0.015 4.465 4.480 0.000 0.000 0.344 234 M C 0.125 176.447 176.300 0.038 0.000 1.170 234 M CA -0.089 55.102 55.300 -0.182 0.000 1.135 234 M CB 0.279 32.493 32.600 -0.643 0.000 1.574 234 M HN 0.516 nan 8.290 nan 0.000 0.452 235 D N 4.383 124.850 120.400 0.111 0.000 2.401 235 D HA 0.079 4.719 4.640 0.000 0.000 0.254 235 D C -1.776 174.777 176.300 0.421 0.000 1.192 235 D CA -1.682 52.438 54.000 0.200 0.000 0.885 235 D CB 1.136 42.019 40.800 0.139 0.000 1.147 235 D HN 0.247 nan 8.370 nan 0.000 0.478 236 P HA -0.163 nan 4.420 nan 0.000 0.218 236 P C 0.754 178.194 177.300 0.234 0.000 1.146 236 P CA 1.508 64.829 63.100 0.369 0.000 0.820 236 P CB 0.191 32.037 31.700 0.243 0.000 0.778 237 A N -1.893 121.044 122.820 0.196 0.000 2.119 237 A HA -0.043 4.277 4.320 0.000 0.000 0.216 237 A C 0.847 178.532 177.584 0.169 0.000 1.152 237 A CA 0.712 52.829 52.037 0.132 0.000 0.708 237 A CB -0.756 18.303 19.000 0.098 0.000 0.805 237 A HN 0.186 nan 8.150 nan 0.000 0.460 238 N N -0.490 118.371 118.700 0.268 0.000 2.434 238 N HA 0.354 5.094 4.740 0.000 0.000 0.272 238 N C 0.478 176.186 175.510 0.329 0.000 1.040 238 N CA 0.308 53.513 53.050 0.259 0.000 0.956 238 N CB 1.670 40.289 38.487 0.219 0.000 1.108 238 N HN 0.159 nan 8.380 nan 0.000 0.481 239 S N 1.400 117.240 115.700 0.233 0.000 2.748 239 S HA 0.037 4.507 4.470 0.000 0.000 0.241 239 S C 0.821 175.540 174.600 0.199 0.000 1.064 239 S CA 0.169 58.506 58.200 0.229 0.000 0.892 239 S CB -0.027 63.266 63.200 0.154 0.000 0.810 239 S HN 0.398 nan 8.310 nan 0.000 0.555 240 D N 1.910 122.409 120.400 0.164 0.000 2.133 240 D HA -0.143 4.497 4.640 0.000 0.000 0.195 240 D C 1.798 178.230 176.300 0.220 0.000 0.997 240 D CA 1.300 55.397 54.000 0.161 0.000 0.840 240 D CB -0.503 40.393 40.800 0.160 0.000 0.947 240 D HN 0.631 nan 8.370 nan 0.000 0.452 241 E N 0.270 120.607 120.200 0.227 0.000 2.147 241 E HA -0.248 4.102 4.350 0.000 0.000 0.199 241 E C 1.913 178.629 176.600 0.193 0.000 1.005 241 E CA 1.264 57.801 56.400 0.227 0.000 0.810 241 E CB -0.034 29.756 29.700 0.150 0.000 0.736 241 E HN 0.232 nan 8.360 nan 0.000 0.460 242 A N 0.635 123.561 122.820 0.178 0.000 1.972 242 A HA -0.136 4.184 4.320 0.000 0.000 0.219 242 A C 2.132 179.811 177.584 0.157 0.000 1.169 242 A CA 0.960 53.084 52.037 0.146 0.000 0.635 242 A CB -0.496 18.636 19.000 0.220 0.000 0.810 242 A HN 0.284 nan 8.150 nan 0.000 0.446 243 L N -1.660 119.677 121.223 0.191 0.000 2.046 243 L HA -0.217 4.123 4.340 0.000 0.000 0.208 243 L C 2.507 179.468 176.870 0.152 0.000 1.077 243 L CA 1.769 56.764 54.840 0.258 0.000 0.747 243 L CB -0.827 41.306 42.059 0.122 0.000 0.896 243 L HN 0.486 nan 8.230 nan 0.000 0.432 244 H N -0.699 118.470 119.070 0.166 0.000 2.389 244 H HA -0.096 4.460 4.556 0.000 0.000 0.299 244 H C 2.307 177.659 175.328 0.040 0.000 1.081 244 H CA 0.928 57.041 56.048 0.109 0.000 1.345 244 H CB 0.231 30.044 29.762 0.084 0.000 1.393 244 H HN 0.212 nan 8.280 nan 0.000 0.520 245 E N 0.330 120.605 120.200 0.125 0.000 2.051 245 E HA -0.125 4.225 4.350 0.000 0.000 0.192 245 E C 2.488 179.055 176.600 -0.055 0.000 0.991 245 E CA 0.907 57.327 56.400 0.033 0.000 0.799 245 E CB -0.325 29.381 29.700 0.010 0.000 0.748 245 E HN 0.267 nan 8.360 nan 0.000 0.449 246 V N 1.670 121.502 119.914 -0.136 0.000 2.307 246 V HA -0.239 3.881 4.120 0.000 0.000 0.245 246 V C 2.491 178.264 176.094 -0.535 0.000 1.045 246 V CA 1.708 63.790 62.300 -0.364 0.000 1.024 246 V CB -0.916 30.581 31.823 -0.544 0.000 0.651 246 V HN 0.243 nan 8.190 nan 0.000 0.449 247 A N 0.210 122.729 122.820 -0.502 0.000 1.892 247 A HA -0.241 4.079 4.320 0.000 0.000 0.218 247 A C 2.438 179.963 177.584 -0.099 0.000 1.188 247 A CA 2.536 54.424 52.037 -0.249 0.000 0.631 247 A CB -0.912 18.163 19.000 0.126 0.000 0.822 247 A HN 0.603 nan 8.150 nan 0.000 0.447 248 A N -0.304 122.491 122.820 -0.042 0.000 1.902 248 A HA -0.188 4.132 4.320 0.000 0.000 0.217 248 A C 1.800 179.361 177.584 -0.039 0.000 1.181 248 A CA 1.979 54.010 52.037 -0.010 0.000 0.623 248 A CB -0.603 18.408 19.000 0.017 0.000 0.818 248 A HN 0.470 nan 8.150 nan 0.000 0.443 249 D N -0.114 120.242 120.400 -0.073 0.000 2.144 249 D HA -0.062 4.578 4.640 0.000 0.000 0.200 249 D C 1.969 178.227 176.300 -0.070 0.000 0.978 249 D CA 0.799 54.762 54.000 -0.062 0.000 0.833 249 D CB -0.304 40.457 40.800 -0.066 0.000 0.961 249 D HN 0.442 nan 8.370 nan 0.000 0.470 250 L N 0.716 121.868 121.223 -0.119 0.000 1.994 250 L HA -0.168 4.172 4.340 0.000 0.000 0.208 250 L C 2.537 179.387 176.870 -0.033 0.000 1.071 250 L CA 1.309 56.098 54.840 -0.085 0.000 0.745 250 L CB -0.492 41.489 42.059 -0.129 0.000 0.892 250 L HN -0.019 nan 8.230 nan 0.000 0.431 251 A N -0.217 122.589 122.820 -0.023 0.000 1.940 251 A HA -0.241 4.080 4.320 0.000 0.000 0.219 251 A C 2.085 179.670 177.584 0.001 0.000 1.176 251 A CA 1.838 53.877 52.037 0.004 0.000 0.631 251 A CB -0.485 18.525 19.000 0.017 0.000 0.814 251 A HN 0.499 nan 8.150 nan 0.000 0.446 252 E N -1.991 118.205 120.200 -0.007 0.000 2.482 252 E HA 0.233 4.583 4.350 0.000 0.000 0.196 252 E C 1.081 177.678 176.600 -0.005 0.000 1.047 252 E CA 0.343 56.741 56.400 -0.004 0.000 0.869 252 E CB -0.047 29.650 29.700 -0.006 0.000 0.836 252 E HN 0.774 nan 8.360 nan 0.000 0.520 253 G N 0.670 109.465 108.800 -0.008 0.000 2.175 253 G HA2 -0.206 3.754 3.960 0.000 0.000 0.182 253 G HA3 -0.206 3.754 3.960 0.000 0.000 0.182 253 G C 0.328 175.223 174.900 -0.009 0.000 1.003 253 G CA -0.247 44.850 45.100 -0.005 0.000 0.666 253 G HN 0.415 nan 8.290 nan 0.000 0.506 254 A N 0.332 123.142 122.820 -0.017 0.000 2.531 254 A HA 0.466 4.786 4.320 0.000 0.000 0.236 254 A C 1.155 178.729 177.584 -0.017 0.000 1.062 254 A CA 1.089 53.113 52.037 -0.022 0.000 0.760 254 A CB 0.263 19.244 19.000 -0.030 0.000 0.995 254 A HN 0.260 nan 8.150 nan 0.000 0.501 255 D N 0.939 121.325 120.400 -0.024 0.000 2.346 255 D HA 0.152 4.792 4.640 0.000 0.000 0.206 255 D C 0.074 176.375 176.300 0.002 0.000 1.001 255 D CA 1.131 55.124 54.000 -0.012 0.000 0.871 255 D CB 0.183 40.969 40.800 -0.024 0.000 0.943 255 D HN 0.615 nan 8.370 nan 0.000 0.518 256 M N 0.234 119.818 119.600 -0.026 0.000 2.520 256 M HA 0.266 4.746 4.480 0.000 0.000 0.283 256 M C -1.216 175.088 176.300 0.007 0.000 1.237 256 M CA -0.945 54.363 55.300 0.014 0.000 0.885 256 M CB 3.762 36.219 32.600 -0.238 0.000 1.727 256 M HN -0.292 nan 8.290 nan 0.000 0.468 257 V N -0.184 119.789 119.914 0.098 0.000 2.735 257 V HA 0.811 4.931 4.120 0.000 0.000 0.310 257 V C -1.052 175.099 176.094 0.094 0.000 1.061 257 V CA -0.635 61.691 62.300 0.042 0.000 0.913 257 V CB 2.058 33.870 31.823 -0.019 0.000 1.005 257 V HN 1.026 nan 8.190 nan 0.000 0.428 258 M N 4.027 123.639 119.600 0.020 0.000 2.465 258 M HA 0.788 5.268 4.480 0.000 0.000 0.316 258 M C -1.491 174.824 176.300 0.025 0.000 1.121 258 M CA -0.492 54.809 55.300 0.003 0.000 0.934 258 M CB 2.288 34.771 32.600 -0.196 0.000 1.692 258 M HN 0.709 nan 8.290 nan 0.000 0.444 262 G N -0.650 108.362 108.800 0.354 0.000 2.598 262 G HA2 0.080 4.040 3.960 0.000 0.000 0.225 262 G HA3 0.080 4.040 3.960 0.000 0.000 0.225 262 G C 1.007 176.224 174.900 0.527 0.000 1.631 262 G CA 0.370 45.735 45.100 0.442 0.000 0.821 262 G HN 0.456 nan 8.290 nan 0.000 0.610 263 M N 1.088 120.947 119.600 0.431 0.000 2.159 263 M HA 0.013 4.493 4.480 0.000 0.000 0.263 263 M C -0.710 175.577 176.300 -0.020 0.000 1.063 263 M CA 1.309 56.681 55.300 0.119 0.000 1.110 263 M CB -0.360 32.244 32.600 0.006 0.000 1.374 263 M HN 0.117 nan 8.290 nan 0.000 0.411 264 P HA -0.079 nan 4.420 nan 0.000 0.239 264 P C -0.470 176.350 177.300 -0.800 0.000 1.184 264 P CA 1.175 64.046 63.100 -0.382 0.000 0.760 264 P CB -0.145 31.317 31.700 -0.397 0.000 0.884 265 Y N -2.382 117.896 120.300 -0.038 0.000 2.768 265 Y HA 0.266 4.816 4.550 0.000 0.000 0.249 265 Y C 1.593 177.517 175.900 0.040 0.000 1.146 265 Y CA -0.307 57.767 58.100 -0.044 0.000 1.171 265 Y CB -0.390 38.035 38.460 -0.060 0.000 1.249 265 Y HN -0.216 nan 8.280 nan 0.000 0.567 266 L N 0.645 121.920 121.223 0.086 0.000 2.127 266 L HA -0.247 4.093 4.340 0.000 0.000 0.211 266 L C 2.139 179.054 176.870 0.075 0.000 1.089 266 L CA 1.822 56.719 54.840 0.094 0.000 0.757 266 L CB -0.271 41.792 42.059 0.007 0.000 0.899 266 L HN 0.433 nan 8.230 nan 0.000 0.434 267 D N 0.477 120.899 120.400 0.038 0.000 2.144 267 D HA -0.213 4.427 4.640 0.000 0.000 0.199 267 D C 2.023 178.378 176.300 0.092 0.000 0.984 267 D CA 1.192 55.215 54.000 0.040 0.000 0.834 267 D CB -0.187 40.618 40.800 0.008 0.000 0.955 267 D HN 0.267 nan 8.370 nan 0.000 0.465 268 I N 1.242 121.901 120.570 0.148 0.000 2.252 268 I HA -0.176 3.994 4.170 0.000 0.000 0.245 268 I C 2.833 179.062 176.117 0.186 0.000 1.102 268 I CA 0.423 61.849 61.300 0.209 0.000 1.385 268 I CB -1.156 37.042 38.000 0.329 0.000 1.064 268 I HN -0.037 nan 8.210 nan 0.000 0.414 269 V N 1.414 121.436 119.914 0.180 0.000 2.282 269 V HA -0.317 3.803 4.120 0.000 0.000 0.249 269 V C 2.793 178.954 176.094 0.111 0.000 1.057 269 V CA 2.254 64.642 62.300 0.147 0.000 1.032 269 V CB -0.958 30.960 31.823 0.159 0.000 0.645 269 V HN 0.324 nan 8.190 nan 0.000 0.447 270 R N 0.482 121.036 120.500 0.089 0.000 2.083 270 R HA -0.129 4.211 4.340 0.000 0.000 0.237 270 R C 2.404 178.740 176.300 0.060 0.000 1.137 270 R CA 1.774 57.908 56.100 0.057 0.000 0.951 270 R CB -0.505 29.815 30.300 0.033 0.000 0.851 270 R HN 0.460 nan 8.270 nan 0.000 0.434 271 R N -0.658 119.888 120.500 0.077 0.000 2.092 271 R HA -0.045 4.295 4.340 0.000 0.000 0.231 271 R C 2.218 178.582 176.300 0.107 0.000 1.119 271 R CA 1.458 57.600 56.100 0.071 0.000 0.970 271 R CB -0.333 30.019 30.300 0.087 0.000 0.864 271 R HN 0.102 nan 8.270 nan 0.000 0.440 272 V N 1.446 121.463 119.914 0.172 0.000 2.358 272 V HA -0.242 3.878 4.120 0.000 0.000 0.246 272 V C 2.287 178.537 176.094 0.260 0.000 1.047 272 V CA 1.760 64.231 62.300 0.286 0.000 1.035 272 V CB -0.378 31.587 31.823 0.236 0.000 0.658 272 V HN 0.184 nan 8.190 nan 0.000 0.452 273 K N 0.821 121.307 120.400 0.143 0.000 2.026 273 K HA -0.179 4.141 4.320 0.000 0.000 0.208 273 K C 1.711 178.348 176.600 0.060 0.000 1.048 273 K CA 1.902 58.247 56.287 0.097 0.000 0.929 273 K CB -0.734 31.797 32.500 0.052 0.000 0.713 273 K HN 0.412 nan 8.250 nan 0.000 0.439 274 D N 0.211 120.628 120.400 0.027 0.000 2.123 274 D HA -0.148 4.492 4.640 0.000 0.000 0.196 274 D C 1.813 178.065 176.300 -0.080 0.000 0.992 274 D CA 1.232 55.221 54.000 -0.018 0.000 0.833 274 D CB -0.110 40.675 40.800 -0.024 0.000 0.954 274 D HN 0.335 nan 8.370 nan 0.000 0.455 275 E N -0.542 119.562 120.200 -0.159 0.000 2.033 275 E HA -0.035 4.315 4.350 0.000 0.000 0.189 275 E C 1.623 177.936 176.600 -0.479 0.000 0.979 275 E CA 0.890 57.026 56.400 -0.441 0.000 0.802 275 E CB -0.233 28.995 29.700 -0.787 0.000 0.763 275 E HN 0.245 nan 8.360 nan 0.000 0.449 276 F N 0.040 119.996 119.950 0.010 0.000 2.656 276 F HA 0.356 4.883 4.527 0.000 0.000 0.291 276 F C 0.550 176.359 175.800 0.015 0.000 1.122 276 F CA 0.196 58.204 58.000 0.013 0.000 1.427 276 F CB 0.113 39.124 39.000 0.018 0.000 1.125 276 F HN -0.185 nan 8.300 nan 0.000 0.583 277 R N 0.108 120.702 120.500 0.157 0.000 3.333 277 R HA -0.135 4.205 4.340 0.000 0.000 0.256 277 R C -0.374 175.988 176.300 0.103 0.000 1.010 277 R CA 0.352 56.509 56.100 0.094 0.000 0.680 277 R CB -1.993 28.340 30.300 0.054 0.000 1.102 277 R HN 0.276 nan 8.270 nan 0.000 0.440 278 A N 0.232 123.126 122.820 0.125 0.000 2.435 278 A HA 0.768 5.088 4.320 0.000 0.000 0.296 278 A C -2.570 175.066 177.584 0.087 0.000 1.147 278 A CA -1.811 50.289 52.037 0.104 0.000 0.775 278 A CB 1.178 20.244 19.000 0.110 0.000 1.340 278 A HN -0.070 nan 8.150 nan 0.000 0.427 279 P HA 0.229 nan 4.420 nan 0.000 0.265 279 P C -0.689 176.724 177.300 0.190 0.000 1.222 279 P CA 0.723 63.909 63.100 0.144 0.000 0.767 279 P CB 0.461 32.323 31.700 0.270 0.000 0.801 280 T N 4.475 118.993 114.554 -0.059 0.000 2.807 280 T HA 0.594 4.944 4.350 0.000 0.000 0.279 280 T C -0.490 173.989 174.700 -0.369 0.000 0.993 280 T CA -0.122 61.951 62.100 -0.045 0.000 0.970 280 T CB 0.365 69.222 68.868 -0.019 0.000 0.950 280 T HN 0.034 nan 8.240 nan 0.000 0.441 281 F N 1.380 121.286 119.950 -0.073 0.000 2.593 281 F HA 0.787 5.314 4.527 0.000 0.000 0.320 281 F C -0.127 175.590 175.800 -0.140 0.000 1.060 281 F CA -1.036 56.885 58.000 -0.132 0.000 0.940 281 F CB 1.941 40.835 39.000 -0.177 0.000 1.268 281 F HN 0.300 nan 8.300 nan 0.000 0.475 282 V N 2.283 122.150 119.914 -0.078 0.000 2.888 282 V HA 0.479 4.600 4.120 0.000 0.000 0.309 282 V C -2.106 173.849 176.094 -0.231 0.000 1.114 282 V CA -0.673 61.544 62.300 -0.138 0.000 0.940 282 V CB 2.080 33.789 31.823 -0.189 0.000 1.021 282 V HN 0.597 nan 8.190 nan 0.000 0.426 283 Y N 4.693 124.868 120.300 -0.209 0.000 2.342 283 Y HA 0.477 5.027 4.550 0.000 0.000 0.338 283 Y C 0.269 176.095 175.900 -0.123 0.000 0.965 283 Y CA -0.242 57.750 58.100 -0.180 0.000 1.159 283 Y CB 1.588 40.001 38.460 -0.078 0.000 1.157 283 Y HN 0.717 nan 8.280 nan 0.000 0.486 284 Q N 6.435 126.296 119.800 0.102 0.000 2.389 284 Q HA 0.452 4.792 4.340 0.000 0.000 0.244 284 Q C -0.654 175.648 176.000 0.502 0.000 1.056 284 Q CA -0.600 55.367 55.803 0.273 0.000 0.908 284 Q CB 0.384 29.275 28.738 0.254 0.000 1.273 284 Q HN 0.663 nan 8.270 nan 0.000 0.471 285 V N 1.333 121.523 119.914 0.460 0.000 3.214 285 V HA 0.237 4.357 4.120 0.000 0.000 0.306 285 V C 1.399 177.799 176.094 0.510 0.000 1.078 285 V CA 0.363 62.926 62.300 0.438 0.000 1.077 285 V CB 1.161 33.151 31.823 0.278 0.000 1.121 285 V HN 0.927 nan 8.190 nan 0.000 0.468 286 S N 1.450 117.409 115.700 0.432 0.000 2.380 286 S HA -0.168 4.302 4.470 0.000 0.000 0.229 286 S C 1.914 176.670 174.600 0.260 0.000 1.043 286 S CA 1.680 59.974 58.200 0.157 0.000 1.038 286 S CB -1.570 61.686 63.200 0.094 0.000 0.872 286 S HN 1.592 nan 8.310 nan 0.000 0.456 287 G N 1.498 110.484 108.800 0.309 0.000 2.418 287 G HA2 -0.142 3.818 3.960 0.000 0.000 0.217 287 G HA3 -0.142 3.818 3.960 0.000 0.000 0.217 287 G C 1.363 176.472 174.900 0.348 0.000 1.158 287 G CA 0.808 46.114 45.100 0.343 0.000 0.771 287 G HN 0.676 nan 8.290 nan 0.000 0.545 288 E N -0.623 119.768 120.200 0.319 0.000 2.058 288 E HA -0.195 4.155 4.350 0.000 0.000 0.194 288 E C 2.081 178.983 176.600 0.504 0.000 0.997 288 E CA 1.185 57.800 56.400 0.359 0.000 0.801 288 E CB -0.315 29.586 29.700 0.334 0.000 0.746 288 E HN 0.586 nan 8.360 nan 0.000 0.450 289 Y N 1.236 121.707 120.300 0.285 0.000 2.145 289 Y HA -0.245 4.305 4.550 0.000 0.000 0.286 289 Y C 2.231 178.226 175.900 0.158 0.000 1.145 289 Y CA 1.650 59.812 58.100 0.103 0.000 1.148 289 Y CB -0.348 38.041 38.460 -0.118 0.000 0.981 289 Y HN -0.006 nan 8.280 nan 0.000 0.507 290 A N 0.322 123.238 122.820 0.160 0.000 1.930 290 A HA -0.135 4.185 4.320 0.000 0.000 0.217 290 A C 2.318 179.925 177.584 0.038 0.000 1.175 290 A CA 1.682 53.751 52.037 0.053 0.000 0.627 290 A CB -0.716 18.371 19.000 0.146 0.000 0.815 290 A HN 0.600 nan 8.150 nan 0.000 0.443 291 M N -1.546 118.127 119.600 0.122 0.000 2.067 291 M HA -0.168 4.312 4.480 0.000 0.000 0.260 291 M C 2.212 178.525 176.300 0.020 0.000 1.069 291 M CA 1.968 57.313 55.300 0.075 0.000 1.117 291 M CB -0.626 32.019 32.600 0.076 0.000 1.334 291 M HN 0.582 nan 8.290 nan 0.000 0.407 292 H N -0.705 118.420 119.070 0.092 0.000 2.293 292 H HA -0.180 4.376 4.556 0.000 0.000 0.300 292 H C 1.921 177.267 175.328 0.031 0.000 1.082 292 H CA 2.194 58.298 56.048 0.093 0.000 1.308 292 H CB -0.156 29.727 29.762 0.203 0.000 1.375 292 H HN 0.191 nan 8.280 nan 0.000 0.495 293 M N 0.285 119.937 119.600 0.087 0.000 2.117 293 M HA -0.060 4.420 4.480 0.000 0.000 0.262 293 M C 2.415 178.671 176.300 -0.075 0.000 1.065 293 M CA 1.772 57.037 55.300 -0.060 0.000 1.114 293 M CB -0.721 31.646 32.600 -0.388 0.000 1.361 293 M HN 0.321 nan 8.290 nan 0.000 0.408 294 G N -0.857 107.891 108.800 -0.087 0.000 2.446 294 G HA2 -0.180 3.780 3.960 0.000 0.000 0.217 294 G HA3 -0.180 3.780 3.960 0.000 0.000 0.217 294 G C 1.552 176.318 174.900 -0.222 0.000 1.168 294 G CA 1.181 46.200 45.100 -0.135 0.000 0.771 294 G HN 0.670 nan 8.290 nan 0.000 0.551 295 A N 0.419 123.169 122.820 -0.116 0.000 1.930 295 A HA 0.105 4.425 4.320 0.000 0.000 0.217 295 A C 2.412 179.938 177.584 -0.098 0.000 1.175 295 A CA 1.218 53.211 52.037 -0.074 0.000 0.627 295 A CB -0.293 18.786 19.000 0.131 0.000 0.815 295 A HN 0.394 nan 8.150 nan 0.000 0.443 296 I N -0.495 120.044 120.570 -0.050 0.000 2.163 296 I HA -0.305 3.865 4.170 0.000 0.000 0.240 296 I C 2.793 178.858 176.117 -0.086 0.000 1.081 296 I CA 1.506 62.787 61.300 -0.032 0.000 1.353 296 I CB -0.465 37.537 38.000 0.003 0.000 1.054 296 I HN 0.411 nan 8.210 nan 0.000 0.407 297 Q N 0.509 120.240 119.800 -0.115 0.000 2.135 297 Q HA -0.209 4.131 4.340 0.000 0.000 0.204 297 Q C 1.664 177.532 176.000 -0.218 0.000 0.981 297 Q CA 1.352 57.077 55.803 -0.131 0.000 0.856 297 Q CB -0.368 28.303 28.738 -0.112 0.000 0.902 297 Q HN 0.490 nan 8.270 nan 0.000 0.425 298 N N -0.287 118.166 118.700 -0.413 0.000 2.573 298 N HA -0.040 4.700 4.740 0.000 0.000 0.187 298 N C 0.878 176.100 175.510 -0.480 0.000 1.107 298 N CA 1.084 53.724 53.050 -0.683 0.000 0.918 298 N CB 0.058 37.550 38.487 -1.659 0.000 0.966 298 N HN 0.458 nan 8.380 nan 0.000 0.448 299 G N -0.880 107.790 108.800 -0.218 0.000 2.153 299 G HA2 -0.231 3.729 3.960 0.000 0.000 0.252 299 G HA3 -0.231 3.729 3.960 0.000 0.000 0.252 299 G C 0.610 175.628 174.900 0.197 0.000 0.994 299 G CA 0.388 45.486 45.100 -0.003 0.000 0.698 299 G HN 0.298 nan 8.290 nan 0.000 0.521 300 W N -1.154 120.142 121.300 -0.007 0.000 2.539 300 W HA 0.577 5.237 4.660 0.000 0.000 0.281 300 W C 0.839 177.348 176.519 -0.016 0.000 1.220 300 W CA 0.009 57.346 57.345 -0.013 0.000 1.332 300 W CB -0.229 29.221 29.460 -0.018 0.000 1.095 300 W HN 0.216 nan 8.180 nan 0.000 0.571 301 L N -0.276 121.073 121.223 0.210 0.000 2.386 301 L HA 0.604 4.945 4.340 0.000 0.000 0.271 301 L C 0.284 177.193 176.870 0.065 0.000 0.993 301 L CA -1.718 53.189 54.840 0.113 0.000 0.819 301 L CB 0.959 43.077 42.059 0.099 0.000 1.294 301 L HN -0.160 nan 8.230 nan 0.000 0.414 302 A N 1.969 124.815 122.820 0.043 0.000 2.425 302 A HA 0.278 4.598 4.320 0.000 0.000 0.242 302 A C 1.066 178.652 177.584 0.005 0.000 1.077 302 A CA 0.243 52.292 52.037 0.021 0.000 0.781 302 A CB -0.005 19.003 19.000 0.012 0.000 1.020 302 A HN 0.899 nan 8.150 nan 0.000 0.494 303 E N 0.901 121.097 120.200 -0.008 0.000 2.478 303 E HA -0.126 4.224 4.350 0.000 0.000 0.198 303 E C 1.263 177.824 176.600 -0.065 0.000 1.046 303 E CA 1.161 57.540 56.400 -0.035 0.000 0.870 303 E CB -0.203 29.483 29.700 -0.025 0.000 0.818 303 E HN 0.667 nan 8.360 nan 0.000 0.527 304 S N 0.620 116.294 115.700 -0.044 0.000 2.507 304 S HA -0.115 4.355 4.470 0.000 0.000 0.235 304 S C 2.061 176.619 174.600 -0.072 0.000 0.988 304 S CA 0.699 58.866 58.200 -0.055 0.000 0.944 304 S CB -0.424 62.756 63.200 -0.034 0.000 0.762 304 S HN 0.379 nan 8.310 nan 0.000 0.526 305 V N -0.223 119.658 119.914 -0.056 0.000 2.594 305 V HA -0.049 4.071 4.120 0.000 0.000 0.253 305 V C 2.095 178.098 176.094 -0.152 0.000 1.069 305 V CA 1.232 63.510 62.300 -0.036 0.000 1.082 305 V CB -1.138 30.737 31.823 0.087 0.000 0.680 305 V HN 0.509 nan 8.190 nan 0.000 0.469 306 I N -0.427 119.972 120.570 -0.284 0.000 2.142 306 I HA -0.158 4.012 4.170 0.000 0.000 0.240 306 I C 2.638 178.565 176.117 -0.317 0.000 1.078 306 I CA 1.504 62.481 61.300 -0.538 0.000 1.343 306 I CB -0.403 37.152 38.000 -0.741 0.000 1.046 306 I HN 0.270 nan 8.210 nan 0.000 0.405 307 L N 0.732 121.839 121.223 -0.193 0.000 2.141 307 L HA -0.200 4.140 4.340 0.000 0.000 0.209 307 L C 2.442 179.249 176.870 -0.105 0.000 1.094 307 L CA 1.772 56.544 54.840 -0.113 0.000 0.763 307 L CB -0.938 41.077 42.059 -0.074 0.000 0.908 307 L HN 0.393 nan 8.230 nan 0.000 0.437 308 E N -0.376 119.755 120.200 -0.114 0.000 2.051 308 E HA -0.216 4.135 4.350 0.000 0.000 0.192 308 E C 2.253 178.763 176.600 -0.151 0.000 0.991 308 E CA 1.670 58.007 56.400 -0.105 0.000 0.799 308 E CB 0.168 29.822 29.700 -0.077 0.000 0.748 308 E HN 0.552 nan 8.360 nan 0.000 0.449 309 S N 0.499 116.085 115.700 -0.189 0.000 2.383 309 S HA -0.173 4.297 4.470 0.000 0.000 0.229 309 S C 2.067 176.466 174.600 -0.334 0.000 1.030 309 S CA 1.152 59.180 58.200 -0.286 0.000 1.002 309 S CB -0.547 62.460 63.200 -0.322 0.000 0.829 309 S HN 0.308 nan 8.310 nan 0.000 0.467 310 L N 0.928 122.092 121.223 -0.098 0.000 2.095 310 L HA -0.024 4.316 4.340 0.000 0.000 0.204 310 L C 3.001 179.903 176.870 0.053 0.000 1.080 310 L CA 1.409 56.325 54.840 0.126 0.000 0.759 310 L CB -1.277 40.852 42.059 0.117 0.000 0.914 310 L HN 0.337 nan 8.230 nan 0.000 0.439 311 T N 0.336 114.865 114.554 -0.041 0.000 2.737 311 T HA -0.236 4.115 4.350 0.000 0.000 0.269 311 T C 2.041 176.689 174.700 -0.086 0.000 1.040 311 T CA 1.417 63.488 62.100 -0.048 0.000 1.142 311 T CB -0.265 68.568 68.868 -0.058 0.000 0.861 311 T HN 0.453 nan 8.240 nan 0.000 0.456 312 A N 1.228 123.931 122.820 -0.195 0.000 1.892 312 A HA -0.078 4.242 4.320 0.000 0.000 0.218 312 A C 1.939 179.391 177.584 -0.219 0.000 1.188 312 A CA 1.593 53.474 52.037 -0.260 0.000 0.631 312 A CB -1.066 17.692 19.000 -0.402 0.000 0.822 312 A HN 0.456 nan 8.150 nan 0.000 0.447 313 F N 0.548 120.483 119.950 -0.024 0.000 2.091 313 F HA -0.201 4.326 4.527 0.000 0.000 0.299 313 F C 2.356 178.129 175.800 -0.045 0.000 1.103 313 F CA 1.684 59.668 58.000 -0.027 0.000 1.228 313 F CB -0.509 38.474 39.000 -0.028 0.000 0.984 313 F HN 0.071 nan 8.300 nan 0.000 0.477 314 K N 0.242 120.718 120.400 0.126 0.000 2.063 314 K HA -0.168 4.152 4.320 0.000 0.000 0.208 314 K C 2.191 178.799 176.600 0.012 0.000 1.048 314 K CA 1.216 57.527 56.287 0.040 0.000 0.928 314 K CB -0.731 31.779 32.500 0.015 0.000 0.713 314 K HN 0.261 nan 8.250 nan 0.000 0.442 315 R N 0.595 121.092 120.500 -0.004 0.000 2.092 315 R HA -0.008 4.332 4.340 0.000 0.000 0.231 315 R C 1.941 178.234 176.300 -0.012 0.000 1.119 315 R CA 1.185 57.272 56.100 -0.021 0.000 0.970 315 R CB -0.095 30.179 30.300 -0.043 0.000 0.864 315 R HN 0.144 nan 8.270 nan 0.000 0.440 316 A N -0.491 122.332 122.820 0.005 0.000 2.119 316 A HA 0.118 4.438 4.320 0.000 0.000 0.217 316 A C 1.385 178.991 177.584 0.036 0.000 1.153 316 A CA 1.188 53.239 52.037 0.023 0.000 0.692 316 A CB -0.083 18.948 19.000 0.053 0.000 0.799 316 A HN 0.596 nan 8.150 nan 0.000 0.458 317 G N -2.801 106.016 108.800 0.028 0.000 2.183 317 G HA2 0.231 4.191 3.960 0.000 0.000 0.168 317 G HA3 0.231 4.191 3.960 0.000 0.000 0.168 317 G C 0.265 175.156 174.900 -0.015 0.000 1.008 317 G CA 0.025 45.131 45.100 0.010 0.000 0.677 317 G HN 1.397 nan 8.290 nan 0.000 0.498 318 A N 0.305 123.120 122.820 -0.008 0.000 2.401 318 A HA 0.588 4.908 4.320 0.000 0.000 0.259 318 A C 1.086 178.551 177.584 -0.199 0.000 1.103 318 A CA 0.648 52.622 52.037 -0.106 0.000 0.789 318 A CB 0.375 19.329 19.000 -0.078 0.000 1.035 318 A HN 0.186 nan 8.150 nan 0.000 0.491 319 D N 1.576 121.739 120.400 -0.395 0.000 2.213 319 D HA 0.111 4.751 4.640 0.000 0.000 0.205 319 D C 0.888 176.863 176.300 -0.541 0.000 0.961 319 D CA 1.579 55.308 54.000 -0.452 0.000 0.853 319 D CB 0.370 40.857 40.800 -0.521 0.000 0.967 319 D HN 0.669 nan 8.370 nan 0.000 0.496 320 G N 0.224 108.522 108.800 -0.836 0.000 2.659 320 G HA2 0.598 4.558 3.960 0.000 0.000 0.296 320 G HA3 0.598 4.558 3.960 0.000 0.000 0.296 320 G C -1.326 173.417 174.900 -0.262 0.000 1.369 320 G CA -0.565 44.260 45.100 -0.458 0.000 0.937 320 G HN -0.028 nan 8.290 nan 0.000 0.485 321 I N 0.959 121.427 120.570 -0.170 0.000 2.447 321 I HA 0.284 4.454 4.170 0.000 0.000 0.287 321 I C -0.878 175.055 176.117 -0.307 0.000 1.023 321 I CA -0.700 60.424 61.300 -0.292 0.000 1.083 321 I CB 2.156 39.978 38.000 -0.296 0.000 1.245 321 I HN 0.117 nan 8.210 nan 0.000 0.434 322 L N 5.667 126.616 121.223 -0.457 0.000 2.278 322 L HA 0.534 4.874 4.340 0.000 0.000 0.287 322 L C 0.331 176.792 176.870 -0.682 0.000 1.072 322 L CA 0.365 54.787 54.840 -0.697 0.000 0.819 322 L CB 0.987 42.320 42.059 -1.210 0.000 1.176 322 L HN 0.593 nan 8.230 nan 0.000 0.435 323 T N 1.392 115.624 114.554 -0.537 0.000 3.105 323 T HA 0.347 4.697 4.350 0.000 0.000 0.321 323 T C 0.609 175.068 174.700 -0.401 0.000 1.135 323 T CA -0.385 61.515 62.100 -0.334 0.000 1.053 323 T CB 0.454 69.299 68.868 -0.038 0.000 1.133 323 T HN 0.384 nan 8.240 nan 0.000 0.463 324 Y N 2.998 123.180 120.300 -0.196 0.000 2.497 324 Y HA 0.118 4.668 4.550 0.000 0.000 0.292 324 Y C 1.410 177.138 175.900 -0.287 0.000 1.137 324 Y CA 0.590 58.454 58.100 -0.392 0.000 1.285 324 Y CB -0.374 37.599 38.460 -0.811 0.000 0.991 324 Y HN 0.647 nan 8.280 nan 0.000 0.556 325 F N -0.718 119.352 119.950 0.199 0.000 2.802 325 F HA 0.107 4.634 4.527 0.000 0.000 0.300 325 F C 2.151 177.980 175.800 0.048 0.000 1.168 325 F CA 0.057 58.167 58.000 0.184 0.000 1.433 325 F CB -0.805 38.302 39.000 0.178 0.000 1.115 325 F HN 0.035 nan 8.300 nan 0.000 0.582 326 A N 0.197 123.062 122.820 0.075 0.000 1.933 326 A HA -0.238 4.082 4.320 0.000 0.000 0.218 326 A C 2.406 179.989 177.584 -0.001 0.000 1.175 326 A CA 1.795 53.821 52.037 -0.019 0.000 0.628 326 A CB -0.550 18.344 19.000 -0.177 0.000 0.814 326 A HN 0.353 nan 8.150 nan 0.000 0.444 327 K N -0.641 119.757 120.400 -0.003 0.000 2.025 327 K HA -0.210 4.110 4.320 0.000 0.000 0.207 327 K C 2.142 178.819 176.600 0.129 0.000 1.049 327 K CA 1.709 58.042 56.287 0.077 0.000 0.933 327 K CB -0.166 32.427 32.500 0.156 0.000 0.714 327 K HN 0.503 nan 8.250 nan 0.000 0.438 328 Q N 0.013 119.917 119.800 0.174 0.000 2.167 328 Q HA -0.033 4.308 4.340 0.000 0.000 0.202 328 Q C 1.883 177.953 176.000 0.117 0.000 0.970 328 Q CA 1.538 57.446 55.803 0.175 0.000 0.855 328 Q CB -0.116 28.783 28.738 0.268 0.000 0.911 328 Q HN 0.402 nan 8.270 nan 0.000 0.438 329 A N 0.700 123.588 122.820 0.114 0.000 1.898 329 A HA 0.081 4.401 4.320 0.000 0.000 0.214 329 A C 2.269 179.881 177.584 0.047 0.000 1.183 329 A CA 1.242 53.315 52.037 0.060 0.000 0.622 329 A CB -0.851 18.186 19.000 0.062 0.000 0.824 329 A HN 0.357 nan 8.150 nan 0.000 0.444 330 A N -0.040 122.812 122.820 0.053 0.000 1.902 330 A HA -0.178 4.142 4.320 0.000 0.000 0.217 330 A C 1.851 179.465 177.584 0.051 0.000 1.181 330 A CA 1.700 53.764 52.037 0.044 0.000 0.623 330 A CB -0.568 18.458 19.000 0.044 0.000 0.818 330 A HN 0.627 nan 8.150 nan 0.000 0.443 331 E N -0.345 119.895 120.200 0.066 0.000 2.026 331 E HA -0.308 4.042 4.350 0.000 0.000 0.206 331 E C 2.268 178.894 176.600 0.043 0.000 1.028 331 E CA 1.954 58.391 56.400 0.061 0.000 0.845 331 E CB -0.303 29.442 29.700 0.074 0.000 0.772 331 E HN 0.751 nan 8.360 nan 0.000 0.462 332 Q N 0.033 119.855 119.800 0.038 0.000 2.197 332 Q HA -0.170 4.170 4.340 0.000 0.000 0.207 332 Q C 2.265 178.275 176.000 0.018 0.000 0.984 332 Q CA 1.033 56.849 55.803 0.023 0.000 0.869 332 Q CB -0.118 28.627 28.738 0.011 0.000 0.906 332 Q HN 0.340 nan 8.270 nan 0.000 0.426 333 L N -0.412 120.824 121.223 0.020 0.000 2.341 333 L HA -0.039 4.301 4.340 0.000 0.000 0.214 333 L C 2.481 179.362 176.870 0.019 0.000 1.115 333 L CA 0.548 55.398 54.840 0.016 0.000 0.820 333 L CB -0.167 41.901 42.059 0.015 0.000 0.944 333 L HN 0.113 nan 8.230 nan 0.000 0.452 334 R N 0.655 121.170 120.500 0.024 0.000 2.100 334 R HA -0.055 4.285 4.340 0.000 0.000 0.220 334 R C 1.984 178.296 176.300 0.021 0.000 1.091 334 R CA 0.366 56.481 56.100 0.024 0.000 0.986 334 R CB 0.179 30.497 30.300 0.029 0.000 0.888 334 R HN 0.340 nan 8.270 nan 0.000 0.444 335 R N -0.599 119.915 120.500 0.022 0.000 2.244 335 R HA 0.327 4.668 4.340 0.000 0.000 0.111 335 R C 0.055 176.365 176.300 0.016 0.000 0.601 335 R CA 0.206 56.318 56.100 0.020 0.000 1.800 335 R CB -0.203 30.109 30.300 0.021 0.000 0.620 335 R HN 0.145 nan 8.270 nan 0.000 0.671 336 G N 0.000 108.809 108.800 0.014 0.000 5.446 336 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 336 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 336 G CA 0.000 nan 45.100 nan 0.000 0.502 336 G HN 0.000 nan 8.290 nan 0.000 0.925