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 1y7w_1_A DATA FIRST_RESID 3 DATA SEQUENCE NPNDGYDYMQ HGFDWPGLQE GGTTKYPAcS GSNQSPIDIN TNQLMEPSSR DATA SEQUENCE SGTSAVSLNG LNVDGAQADG ITLTNAKVDL EQGMKVTFDQ PAANLPTIEI DATA SEQUENCE GGTTKSFVPI QFHFHHFLSE HTINGIHYPL ELHIVMQEQD PADVATAQLA DATA SEQUENCE VIGIMYKYSE NGDAFLNSLQ TQIEGKIGDG TASYGDTGVS IDNINVKTQL DATA SEQUENCE LPSSLKYAGY DGSLTTPGcD ERVKWHVFTT PREVTREQMK LFVDVTMGAH DATA SEQUENCE AGADVVNNRM IQDLGDREVY KYNY 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.206 175.510 -0.506 0.000 1.280 3 N CA 0.000 52.932 53.050 -0.197 0.000 0.885 3 N CB 0.000 38.493 38.487 0.010 0.000 1.341 4 P HA 0.011 nan 4.420 nan 0.000 0.216 4 P C -0.483 176.640 177.300 -0.295 0.000 1.153 4 P CA 1.286 64.031 63.100 -0.592 0.000 0.844 4 P CB 0.109 31.634 31.700 -0.291 0.000 0.787 5 N N -0.485 118.027 118.700 -0.312 0.000 2.472 5 N HA 0.087 4.818 4.740 -0.014 0.000 0.289 5 N C 0.276 175.542 175.510 -0.408 0.000 1.156 5 N CA -0.416 52.366 53.050 -0.447 0.000 0.940 5 N CB 1.427 39.359 38.487 -0.924 0.000 1.200 5 N HN -0.087 nan 8.380 nan 0.000 0.511 6 D N 0.732 120.920 120.400 -0.353 0.000 2.355 6 D HA 0.019 4.650 4.640 -0.014 0.000 0.233 6 D C 1.387 177.606 176.300 -0.135 0.000 0.997 6 D CA 0.933 54.823 54.000 -0.183 0.000 0.920 6 D CB -0.035 40.722 40.800 -0.071 0.000 1.063 6 D HN 0.693 nan 8.370 nan 0.000 0.465 7 G N -0.442 108.343 108.800 -0.025 0.000 3.233 7 G HA2 0.198 4.149 3.960 -0.014 0.000 0.227 7 G HA3 0.198 4.149 3.960 -0.014 0.000 0.227 7 G C -0.134 174.875 174.900 0.182 0.000 1.175 7 G CA 0.150 45.314 45.100 0.106 0.000 0.781 7 G HN 0.316 nan 8.290 nan 0.000 0.542 8 Y N -1.096 119.182 120.300 -0.036 0.000 2.689 8 Y HA 0.631 5.169 4.550 -0.019 0.000 0.333 8 Y C -1.323 174.566 175.900 -0.019 0.000 1.208 8 Y CA -1.784 56.282 58.100 -0.058 0.000 1.055 8 Y CB 0.953 39.156 38.460 -0.428 0.000 1.304 8 Y HN 0.112 nan 8.280 nan 0.000 0.455 9 D N -1.195 119.354 120.400 0.249 0.000 2.664 9 D HA 0.293 4.925 4.640 -0.014 0.000 0.292 9 D C -1.339 175.111 176.300 0.251 0.000 1.214 9 D CA -0.839 53.261 54.000 0.167 0.000 0.932 9 D CB 0.890 41.762 40.800 0.121 0.000 1.420 9 D HN 0.560 nan 8.370 nan 0.000 0.471 10 Y N -0.705 119.737 120.300 0.236 0.000 2.571 10 Y HA 0.227 4.767 4.550 -0.017 0.000 0.275 10 Y C 1.819 177.594 175.900 -0.208 0.000 1.179 10 Y CA -0.439 57.702 58.100 0.069 0.000 1.242 10 Y CB 0.317 38.819 38.460 0.071 0.000 1.126 10 Y HN 0.313 nan 8.280 nan 0.000 0.524 11 M N 0.258 119.881 119.600 0.037 0.000 2.144 11 M HA -0.245 4.227 4.480 -0.014 0.000 0.260 11 M C 1.133 177.367 176.300 -0.109 0.000 1.067 11 M CA 2.168 57.450 55.300 -0.030 0.000 1.095 11 M CB -0.050 32.574 32.600 0.040 0.000 1.365 11 M HN 0.227 nan 8.290 nan 0.000 0.406 12 Q N -1.477 118.269 119.800 -0.090 0.000 2.175 12 Q HA 0.123 4.454 4.340 -0.014 0.000 0.225 12 Q C -0.627 175.338 176.000 -0.058 0.000 0.837 12 Q CA -0.160 55.627 55.803 -0.026 0.000 1.032 12 Q CB 0.243 29.033 28.738 0.087 0.000 1.137 12 Q HN 0.484 nan 8.270 nan 0.000 0.483 13 H N -0.686 118.370 119.070 -0.024 0.000 2.741 13 H HA -0.219 4.328 4.556 -0.015 0.000 0.305 13 H C 1.117 176.158 175.328 -0.477 0.000 1.169 13 H CA 1.089 57.091 56.048 -0.077 0.000 1.144 13 H CB -1.578 28.169 29.762 -0.024 0.000 1.397 13 H HN 0.717 nan 8.280 nan 0.000 0.409 14 G N -0.642 107.598 108.800 -0.933 0.000 2.179 14 G HA2 -0.419 3.533 3.960 -0.014 0.000 0.260 14 G HA3 -0.419 3.533 3.960 -0.014 0.000 0.260 14 G C 0.802 175.231 174.900 -0.786 0.000 0.977 14 G CA 0.614 44.547 45.100 -1.946 0.000 0.641 14 G HN 0.494 nan 8.290 nan 0.000 0.533 15 F N 2.777 122.457 119.950 -0.450 0.000 2.202 15 F HA -0.044 4.474 4.527 -0.015 0.000 0.301 15 F C 2.251 177.972 175.800 -0.132 0.000 1.082 15 F CA 2.303 60.176 58.000 -0.211 0.000 1.313 15 F CB 0.029 38.965 39.000 -0.106 0.000 1.024 15 F HN 0.355 nan 8.300 nan 0.000 0.495 16 D N -1.777 118.560 120.400 -0.104 0.000 2.323 16 D HA -0.186 4.445 4.640 -0.014 0.000 0.209 16 D C 1.933 178.308 176.300 0.125 0.000 0.973 16 D CA 0.416 54.393 54.000 -0.038 0.000 0.874 16 D CB -1.264 39.590 40.800 0.090 0.000 0.930 16 D HN 0.276 nan 8.370 nan 0.000 0.521 17 W N 1.637 122.938 121.300 0.003 0.000 2.318 17 W HA -0.026 4.629 4.660 -0.007 0.000 0.313 17 W C -0.680 175.889 176.519 0.082 0.000 1.221 17 W CA 0.612 57.988 57.345 0.052 0.000 1.266 17 W CB -2.245 27.178 29.460 -0.061 0.000 1.150 17 W HN 0.244 nan 8.180 nan 0.000 0.496 18 P HA -0.060 nan 4.420 nan 0.000 0.222 18 P C 1.619 178.960 177.300 0.069 0.000 1.147 18 P CA 2.349 65.527 63.100 0.129 0.000 0.790 18 P CB -0.364 31.360 31.700 0.040 0.000 0.780 19 G N -1.425 107.396 108.800 0.034 0.000 2.986 19 G HA2 0.100 4.052 3.960 -0.014 0.000 0.213 19 G HA3 0.100 4.052 3.960 -0.014 0.000 0.213 19 G C 0.317 175.228 174.900 0.019 0.000 1.156 19 G CA -0.204 44.895 45.100 -0.001 0.000 0.763 19 G HN 0.176 nan 8.290 nan 0.000 0.547 20 L N 1.135 122.396 121.223 0.064 0.000 2.499 20 L HA 0.235 4.567 4.340 -0.014 0.000 0.273 20 L C 0.252 177.092 176.870 -0.050 0.000 1.195 20 L CA 0.416 55.272 54.840 0.028 0.000 0.882 20 L CB 0.556 42.654 42.059 0.065 0.000 1.133 20 L HN 0.166 nan 8.230 nan 0.000 0.483 21 Q N 3.034 122.803 119.800 -0.050 0.000 2.389 21 Q HA 0.491 4.823 4.340 -0.014 0.000 0.277 21 Q C -1.328 174.634 176.000 -0.063 0.000 1.082 21 Q CA -0.848 54.916 55.803 -0.065 0.000 0.810 21 Q CB 3.148 31.862 28.738 -0.039 0.000 1.374 21 Q HN 0.608 nan 8.270 nan 0.000 0.422 22 E N -0.470 119.687 120.200 -0.072 0.000 2.281 22 E HA 0.524 4.865 4.350 -0.014 0.000 0.266 22 E C -0.179 176.393 176.600 -0.046 0.000 0.893 22 E CA -0.902 55.464 56.400 -0.057 0.000 0.798 22 E CB 1.501 31.160 29.700 -0.069 0.000 1.245 22 E HN 0.799 nan 8.360 nan 0.000 0.410 23 G N 2.176 110.957 108.800 -0.032 0.000 2.256 23 G HA2 -0.100 3.851 3.960 -0.014 0.000 0.272 23 G HA3 -0.100 3.851 3.960 -0.014 0.000 0.272 23 G C 0.963 175.848 174.900 -0.025 0.000 1.076 23 G CA 0.250 45.334 45.100 -0.026 0.000 0.882 23 G HN 1.640 nan 8.290 nan 0.000 0.497 24 G N -1.824 106.961 108.800 -0.024 0.000 2.212 24 G HA2 -0.086 3.865 3.960 -0.014 0.000 0.267 24 G HA3 -0.086 3.865 3.960 -0.014 0.000 0.267 24 G C 0.405 175.290 174.900 -0.026 0.000 1.002 24 G CA 1.297 46.384 45.100 -0.021 0.000 0.729 24 G HN 1.764 nan 8.290 nan 0.000 0.517 25 T N 1.142 115.674 114.554 -0.036 0.000 2.792 25 T HA 0.519 4.861 4.350 -0.014 0.000 0.280 25 T C 0.386 175.049 174.700 -0.061 0.000 0.990 25 T CA -0.064 62.011 62.100 -0.042 0.000 0.960 25 T CB 1.572 70.413 68.868 -0.045 0.000 0.939 25 T HN 0.186 nan 8.240 nan 0.000 0.439 26 T N 3.444 117.966 114.554 -0.052 0.000 2.867 26 T HA 0.055 4.397 4.350 -0.014 0.000 0.297 26 T C 1.491 176.120 174.700 -0.118 0.000 0.989 26 T CA -0.018 62.043 62.100 -0.064 0.000 1.159 26 T CB 0.789 69.640 68.868 -0.028 0.000 0.928 26 T HN 0.573 nan 8.240 nan 0.000 0.538 27 K N 2.302 122.568 120.400 -0.223 0.000 2.062 27 K HA -0.025 4.286 4.320 -0.014 0.000 0.205 27 K C -0.238 176.063 176.600 -0.498 0.000 1.051 27 K CA 1.110 57.111 56.287 -0.478 0.000 0.941 27 K CB 0.172 32.209 32.500 -0.773 0.000 0.719 27 K HN 0.613 nan 8.250 nan 0.000 0.440 28 Y N 0.443 120.732 120.300 -0.018 0.000 2.562 28 Y HA 0.261 4.801 4.550 -0.017 0.000 0.363 28 Y C -2.062 173.837 175.900 -0.002 0.000 0.991 28 Y CA -2.870 55.214 58.100 -0.027 0.000 1.121 28 Y CB 1.117 39.542 38.460 -0.059 0.000 1.159 28 Y HN 0.109 nan 8.280 nan 0.000 0.651 29 P HA -0.206 nan 4.420 nan 0.000 0.218 29 P C 1.275 178.623 177.300 0.080 0.000 1.148 29 P CA 1.743 64.887 63.100 0.074 0.000 0.822 29 P CB 0.431 32.156 31.700 0.042 0.000 0.784 30 A N -0.665 122.208 122.820 0.088 0.000 2.119 30 A HA -0.052 4.259 4.320 -0.014 0.000 0.216 30 A C 2.243 179.874 177.584 0.079 0.000 1.152 30 A CA 0.828 52.908 52.037 0.072 0.000 0.708 30 A CB -1.590 17.446 19.000 0.060 0.000 0.805 30 A HN 0.246 nan 8.150 nan 0.000 0.460 31 c N -0.219 118.441 118.600 0.100 0.000 2.466 31 c HA 0.045 4.607 4.570 -0.014 0.000 0.283 31 c C 2.440 176.590 174.090 0.100 0.000 1.472 31 c CA 1.055 57.453 56.329 0.115 0.000 1.765 31 c CB -1.292 41.319 42.510 0.169 0.000 1.724 31 c HN 0.551 nan 8.230 nan 0.000 0.560 32 S N 0.083 115.830 115.700 0.079 0.000 2.556 32 S HA 0.204 4.665 4.470 -0.014 0.000 0.216 32 S C 1.311 175.941 174.600 0.050 0.000 0.970 32 S CA 0.036 58.269 58.200 0.055 0.000 0.912 32 S CB 0.030 63.255 63.200 0.041 0.000 0.790 32 S HN 0.730 nan 8.310 nan 0.000 0.504 33 G N 1.781 110.616 108.800 0.059 0.000 2.744 33 G HA2 0.175 4.127 3.960 -0.014 0.000 0.257 33 G HA3 0.175 4.127 3.960 -0.014 0.000 0.257 33 G C 0.694 175.627 174.900 0.054 0.000 1.244 33 G CA 0.136 45.270 45.100 0.056 0.000 0.916 33 G HN 0.433 nan 8.290 nan 0.000 0.564 34 S N -1.416 114.317 115.700 0.054 0.000 2.540 34 S HA 0.131 4.592 4.470 -0.014 0.000 0.218 34 S C 0.633 175.274 174.600 0.068 0.000 0.977 34 S CA -0.421 57.810 58.200 0.052 0.000 0.918 34 S CB 0.219 63.444 63.200 0.042 0.000 0.806 34 S HN 0.448 nan 8.310 nan 0.000 0.496 35 N N 2.343 121.097 118.700 0.090 0.000 2.598 35 N HA 0.220 4.951 4.740 -0.014 0.000 0.309 35 N C -0.713 174.891 175.510 0.156 0.000 1.645 35 N CA -0.164 52.964 53.050 0.129 0.000 0.936 35 N CB 0.614 39.181 38.487 0.133 0.000 1.323 35 N HN 0.412 nan 8.380 nan 0.000 0.497 36 Q N 0.376 120.249 119.800 0.122 0.000 2.312 36 Q HA 0.398 4.729 4.340 -0.014 0.000 0.236 36 Q C -0.035 176.040 176.000 0.125 0.000 0.965 36 Q CA 0.108 55.984 55.803 0.122 0.000 0.894 36 Q CB 1.527 30.314 28.738 0.082 0.000 1.225 36 Q HN 0.077 nan 8.270 nan 0.000 0.478 37 S N 1.474 117.237 115.700 0.105 0.000 2.599 37 S HA 0.637 5.099 4.470 -0.014 0.000 0.294 37 S C -2.360 172.179 174.600 -0.101 0.000 1.094 37 S CA -1.127 57.058 58.200 -0.025 0.000 0.931 37 S CB 2.086 65.247 63.200 -0.065 0.000 1.093 37 S HN 0.437 nan 8.310 nan 0.000 0.488 38 P HA 0.573 nan 4.420 nan 0.000 0.293 38 P C -0.853 176.190 177.300 -0.428 0.000 1.304 38 P CA -0.554 62.133 63.100 -0.689 0.000 0.767 38 P CB 0.387 31.508 31.700 -0.966 0.000 1.247 39 I N -4.911 115.385 120.570 -0.456 0.000 3.195 39 I HA 0.560 4.721 4.170 -0.014 0.000 0.313 39 I C -1.043 174.953 176.117 -0.201 0.000 1.237 39 I CA -1.314 59.809 61.300 -0.294 0.000 0.963 39 I CB 1.970 39.717 38.000 -0.422 0.000 1.278 39 I HN 0.063 nan 8.210 nan 0.000 0.460 40 D N 2.423 122.715 120.400 -0.180 0.000 2.302 40 D HA 0.400 5.032 4.640 -0.014 0.000 0.248 40 D C -0.778 175.442 176.300 -0.133 0.000 1.094 40 D CA -0.172 53.748 54.000 -0.133 0.000 0.897 40 D CB 1.036 41.762 40.800 -0.124 0.000 1.200 40 D HN 0.434 nan 8.370 nan 0.000 0.429 41 I N 3.956 124.479 120.570 -0.079 0.000 2.330 41 I HA 0.181 4.342 4.170 -0.014 0.000 0.286 41 I C 0.049 176.127 176.117 -0.064 0.000 1.025 41 I CA -0.605 60.645 61.300 -0.084 0.000 1.197 41 I CB 0.286 38.267 38.000 -0.032 0.000 1.358 41 I HN 0.431 nan 8.210 nan 0.000 0.467 42 N N 5.009 123.652 118.700 -0.094 0.000 2.500 42 N HA 0.065 4.797 4.740 -0.014 0.000 0.236 42 N C 1.220 176.680 175.510 -0.083 0.000 1.022 42 N CA -0.037 52.968 53.050 -0.076 0.000 0.935 42 N CB 1.203 39.636 38.487 -0.090 0.000 1.147 42 N HN 0.641 nan 8.380 nan 0.000 0.512 43 T N 0.949 115.475 114.554 -0.045 0.000 2.929 43 T HA -0.098 4.243 4.350 -0.014 0.000 0.271 43 T C 1.202 175.856 174.700 -0.077 0.000 1.085 43 T CA 1.087 63.157 62.100 -0.050 0.000 1.125 43 T CB -0.090 68.806 68.868 0.047 0.000 0.874 43 T HN 0.372 nan 8.240 nan 0.000 0.494 44 N N 0.951 119.614 118.700 -0.062 0.000 2.494 44 N HA 0.056 4.787 4.740 -0.014 0.000 0.182 44 N C 1.662 177.114 175.510 -0.097 0.000 1.076 44 N CA 0.374 53.384 53.050 -0.066 0.000 0.908 44 N CB 0.039 38.499 38.487 -0.045 0.000 0.967 44 N HN 0.498 nan 8.380 nan 0.000 0.449 45 Q N -0.099 119.628 119.800 -0.122 0.000 2.219 45 Q HA 0.179 4.511 4.340 -0.014 0.000 0.209 45 Q C -0.281 175.597 176.000 -0.205 0.000 0.854 45 Q CA -0.058 55.657 55.803 -0.146 0.000 0.960 45 Q CB 0.825 29.480 28.738 -0.139 0.000 1.116 45 Q HN 0.387 nan 8.270 nan 0.000 0.500 46 L N 1.617 122.699 121.223 -0.236 0.000 2.416 46 L HA 0.146 4.477 4.340 -0.014 0.000 0.272 46 L C 0.441 177.130 176.870 -0.302 0.000 1.161 46 L CA 0.202 54.852 54.840 -0.317 0.000 0.845 46 L CB 0.188 42.007 42.059 -0.401 0.000 1.119 46 L HN -0.016 nan 8.230 nan 0.000 0.464 47 M N 1.586 120.979 119.600 -0.345 0.000 2.494 47 M HA 0.317 4.789 4.480 -0.014 0.000 0.300 47 M C 0.018 176.243 176.300 -0.126 0.000 1.189 47 M CA -0.806 54.364 55.300 -0.217 0.000 0.982 47 M CB 1.014 33.477 32.600 -0.229 0.000 1.534 47 M HN 0.386 nan 8.290 nan 0.000 0.488 48 E N 1.484 121.648 120.200 -0.061 0.000 2.360 48 E HA 0.152 4.493 4.350 -0.014 0.000 0.269 48 E C -1.711 174.843 176.600 -0.078 0.000 1.022 48 E CA -1.618 54.721 56.400 -0.102 0.000 0.887 48 E CB 0.205 29.860 29.700 -0.075 0.000 0.990 48 E HN 0.303 nan 8.360 nan 0.000 0.426 49 P HA -0.195 nan 4.420 nan 0.000 0.216 49 P C 1.306 178.506 177.300 -0.167 0.000 1.150 49 P CA 1.723 64.632 63.100 -0.320 0.000 0.843 49 P CB 0.159 31.642 31.700 -0.363 0.000 0.787 50 S N -0.839 114.802 115.700 -0.097 0.000 2.469 50 S HA -0.107 4.354 4.470 -0.014 0.000 0.238 50 S C 1.820 176.382 174.600 -0.065 0.000 0.998 50 S CA 1.264 59.426 58.200 -0.063 0.000 0.957 50 S CB -1.475 61.703 63.200 -0.037 0.000 0.764 50 S HN 0.262 nan 8.310 nan 0.000 0.514 51 S N 0.481 116.152 115.700 -0.049 0.000 2.603 51 S HA 0.165 4.626 4.470 -0.014 0.000 0.220 51 S C 0.663 175.230 174.600 -0.054 0.000 0.967 51 S CA -0.582 57.620 58.200 0.003 0.000 0.920 51 S CB -0.412 62.843 63.200 0.091 0.000 0.773 51 S HN 0.557 nan 8.310 nan 0.000 0.529 52 R N 2.180 122.482 120.500 -0.331 0.000 2.210 52 R HA 0.349 4.680 4.340 -0.014 0.000 0.338 52 R C -0.919 175.230 176.300 -0.252 0.000 1.062 52 R CA -0.121 55.614 56.100 -0.609 0.000 0.902 52 R CB 0.384 29.972 30.300 -1.186 0.000 1.050 52 R HN 0.186 nan 8.270 nan 0.000 0.461 53 S N 2.399 118.025 115.700 -0.123 0.000 2.548 53 S HA 0.332 4.794 4.470 -0.014 0.000 0.277 53 S C 1.059 175.630 174.600 -0.048 0.000 1.315 53 S CA 0.297 58.464 58.200 -0.056 0.000 1.050 53 S CB 1.538 64.732 63.200 -0.011 0.000 0.918 53 S HN 0.925 nan 8.310 nan 0.000 0.497 54 G N 2.473 111.254 108.800 -0.031 0.000 2.234 54 G HA2 -0.235 3.716 3.960 -0.014 0.000 0.260 54 G HA3 -0.235 3.716 3.960 -0.014 0.000 0.260 54 G C 0.122 175.012 174.900 -0.016 0.000 0.987 54 G CA 0.311 45.403 45.100 -0.014 0.000 0.625 54 G HN 0.831 nan 8.290 nan 0.000 0.532 55 T N 0.517 115.047 114.554 -0.041 0.000 3.032 55 T HA 0.646 4.988 4.350 -0.014 0.000 0.312 55 T C 0.069 174.752 174.700 -0.028 0.000 1.078 55 T CA 0.224 62.304 62.100 -0.033 0.000 1.028 55 T CB 1.947 70.784 68.868 -0.051 0.000 1.091 55 T HN 1.105 nan 8.240 nan 0.000 0.457 56 S N 1.916 117.617 115.700 0.001 0.000 2.738 56 S HA 0.865 5.326 4.470 -0.014 0.000 0.284 56 S C 0.627 175.234 174.600 0.012 0.000 1.146 56 S CA -0.812 57.411 58.200 0.039 0.000 0.997 56 S CB 0.868 64.094 63.200 0.042 0.000 1.081 56 S HN 1.035 nan 8.310 nan 0.000 0.553 57 A N 0.284 123.145 122.820 0.070 0.000 2.448 57 A HA 0.449 4.760 4.320 -0.014 0.000 0.239 57 A C 0.306 177.881 177.584 -0.014 0.000 1.080 57 A CA -0.381 51.603 52.037 -0.090 0.000 0.779 57 A CB -0.219 18.880 19.000 0.165 0.000 1.026 57 A HN 1.239 nan 8.150 nan 0.000 0.499 58 V N 1.607 121.529 119.914 0.013 0.000 2.607 58 V HA 0.398 4.509 4.120 -0.014 0.000 0.289 58 V C 0.476 176.567 176.094 -0.005 0.000 1.053 58 V CA -0.144 62.121 62.300 -0.059 0.000 0.996 58 V CB 1.497 33.137 31.823 -0.306 0.000 0.995 58 V HN 0.833 nan 8.190 nan 0.000 0.476 59 S N 6.983 122.679 115.700 -0.008 0.000 2.404 59 S HA 0.367 4.829 4.470 -0.014 0.000 0.309 59 S C 0.975 175.564 174.600 -0.019 0.000 1.076 59 S CA -0.462 57.746 58.200 0.013 0.000 1.095 59 S CB 0.951 64.165 63.200 0.024 0.000 0.972 59 S HN 0.701 nan 8.310 nan 0.000 0.484 60 L N 2.970 124.181 121.223 -0.019 0.000 2.191 60 L HA -0.156 4.175 4.340 -0.014 0.000 0.212 60 L C 1.362 178.204 176.870 -0.046 0.000 1.103 60 L CA 0.344 55.152 54.840 -0.053 0.000 0.769 60 L CB -0.597 41.442 42.059 -0.033 0.000 0.908 60 L HN 0.603 nan 8.230 nan 0.000 0.438 61 N N -0.246 118.441 118.700 -0.022 0.000 1.150 61 N HA -0.292 4.439 4.740 -0.014 0.000 0.130 61 N C 1.280 176.769 175.510 -0.036 0.000 0.650 61 N CA 2.002 55.039 53.050 -0.020 0.000 0.910 61 N CB -1.510 36.969 38.487 -0.013 0.000 1.255 61 N HN 0.304 nan 8.380 nan 0.000 0.537 62 G N 0.422 109.197 108.800 -0.040 0.000 2.462 62 G HA2 -0.093 3.858 3.960 -0.014 0.000 0.220 62 G HA3 -0.093 3.858 3.960 -0.014 0.000 0.220 62 G C 1.766 176.618 174.900 -0.079 0.000 1.121 62 G CA 1.220 46.289 45.100 -0.053 0.000 0.758 62 G HN 0.433 nan 8.290 nan 0.000 0.559 63 L N -0.094 121.072 121.223 -0.095 0.000 2.201 63 L HA 0.015 4.347 4.340 -0.014 0.000 0.212 63 L C 1.966 178.757 176.870 -0.132 0.000 1.105 63 L CA 0.837 55.595 54.840 -0.136 0.000 0.775 63 L CB -0.161 41.799 42.059 -0.164 0.000 0.913 63 L HN 0.157 nan 8.230 nan 0.000 0.440 64 N N -0.540 118.104 118.700 -0.094 0.000 2.321 64 N HA 0.129 4.861 4.740 -0.014 0.000 0.242 64 N C -0.971 174.506 175.510 -0.056 0.000 1.141 64 N CA 0.053 53.057 53.050 -0.077 0.000 0.864 64 N CB 0.543 39.004 38.487 -0.044 0.000 1.100 64 N HN -0.135 nan 8.380 nan 0.000 0.510 65 V N 0.521 120.399 119.914 -0.060 0.000 2.531 65 V HA 0.191 4.302 4.120 -0.014 0.000 0.301 65 V C -0.252 175.809 176.094 -0.054 0.000 1.034 65 V CA -1.283 60.989 62.300 -0.046 0.000 0.865 65 V CB 1.602 33.403 31.823 -0.036 0.000 0.995 65 V HN 0.155 nan 8.190 nan 0.000 0.424 66 D N 3.624 123.997 120.400 -0.046 0.000 2.752 66 D HA -0.067 4.564 4.640 -0.014 0.000 0.225 66 D C 1.492 177.765 176.300 -0.046 0.000 1.104 66 D CA 1.224 55.197 54.000 -0.045 0.000 0.832 66 D CB 1.568 42.349 40.800 -0.031 0.000 1.161 66 D HN 0.751 nan 8.370 nan 0.000 0.505 67 G N 3.336 112.103 108.800 -0.055 0.000 2.479 67 G HA2 -0.203 3.748 3.960 -0.014 0.000 0.220 67 G HA3 -0.203 3.748 3.960 -0.014 0.000 0.220 67 G C 1.390 176.269 174.900 -0.035 0.000 1.115 67 G CA 0.891 45.960 45.100 -0.053 0.000 0.757 67 G HN 0.640 nan 8.290 nan 0.000 0.560 68 A N -0.781 122.023 122.820 -0.026 0.000 2.119 68 A HA 0.154 4.465 4.320 -0.014 0.000 0.217 68 A C 1.561 179.136 177.584 -0.016 0.000 1.153 68 A CA 0.620 52.647 52.037 -0.017 0.000 0.692 68 A CB -0.029 18.964 19.000 -0.012 0.000 0.799 68 A HN 0.342 nan 8.150 nan 0.000 0.458 69 Q N -1.420 118.368 119.800 -0.020 0.000 2.312 69 Q HA 0.507 4.838 4.340 -0.014 0.000 0.236 69 Q C 1.371 177.361 176.000 -0.018 0.000 0.965 69 Q CA 0.404 56.196 55.803 -0.017 0.000 0.894 69 Q CB 1.029 29.756 28.738 -0.019 0.000 1.225 69 Q HN 0.232 nan 8.270 nan 0.000 0.478 70 A N 2.132 124.944 122.820 -0.014 0.000 1.883 70 A HA -0.206 4.106 4.320 -0.014 0.000 0.217 70 A C 0.669 178.243 177.584 -0.016 0.000 1.186 70 A CA 2.158 54.187 52.037 -0.013 0.000 0.624 70 A CB -0.360 18.634 19.000 -0.009 0.000 0.822 70 A HN 0.766 nan 8.150 nan 0.000 0.444 71 D N -1.101 119.288 120.400 -0.017 0.000 2.587 71 D HA 0.408 5.039 4.640 -0.014 0.000 0.233 71 D C 0.399 176.682 176.300 -0.028 0.000 1.213 71 D CA 0.386 54.374 54.000 -0.020 0.000 0.827 71 D CB -0.344 40.446 40.800 -0.015 0.000 1.006 71 D HN 0.323 nan 8.370 nan 0.000 0.490 72 G N 0.054 108.834 108.800 -0.032 0.000 2.415 72 G HA2 0.570 4.522 3.960 -0.014 0.000 0.327 72 G HA3 0.570 4.522 3.960 -0.014 0.000 0.327 72 G C -0.479 174.389 174.900 -0.054 0.000 1.182 72 G CA -0.822 44.251 45.100 -0.045 0.000 0.924 72 G HN 0.226 nan 8.290 nan 0.000 0.470 73 I N 1.413 121.939 120.570 -0.074 0.000 2.365 73 I HA 0.264 4.426 4.170 -0.014 0.000 0.291 73 I C 0.088 176.141 176.117 -0.106 0.000 1.004 73 I CA -0.084 61.163 61.300 -0.088 0.000 1.311 73 I CB 1.686 39.620 38.000 -0.110 0.000 1.401 73 I HN 0.243 nan 8.210 nan 0.000 0.491 74 T N 7.182 121.680 114.554 -0.094 0.000 2.812 74 T HA 0.448 4.789 4.350 -0.014 0.000 0.282 74 T C -0.109 174.520 174.700 -0.119 0.000 0.990 74 T CA -0.565 61.477 62.100 -0.096 0.000 0.960 74 T CB 1.104 69.942 68.868 -0.051 0.000 0.948 74 T HN 0.279 nan 8.240 nan 0.000 0.438 75 L N 3.541 124.656 121.223 -0.181 0.000 2.369 75 L HA 0.397 4.729 4.340 -0.014 0.000 0.279 75 L C 0.981 177.831 176.870 -0.034 0.000 1.108 75 L CA -0.293 54.399 54.840 -0.246 0.000 0.852 75 L CB 0.450 42.225 42.059 -0.473 0.000 1.169 75 L HN 0.604 nan 8.230 nan 0.000 0.452 76 T N 1.964 116.544 114.554 0.043 0.000 2.918 76 T HA 0.269 4.610 4.350 -0.014 0.000 0.286 76 T C 0.524 175.300 174.700 0.126 0.000 1.026 76 T CA -0.427 61.718 62.100 0.076 0.000 1.031 76 T CB 1.139 70.033 68.868 0.044 0.000 1.046 76 T HN 0.704 nan 8.240 nan 0.000 0.479 77 N N 1.124 119.883 118.700 0.099 0.000 2.758 77 N HA -0.148 4.584 4.740 -0.014 0.000 0.248 77 N C -0.277 175.306 175.510 0.122 0.000 1.076 77 N CA 0.847 53.952 53.050 0.090 0.000 0.696 77 N CB -1.582 36.949 38.487 0.074 0.000 0.979 77 N HN 1.051 nan 8.380 nan 0.000 0.550 78 A N 0.561 123.471 122.820 0.150 0.000 2.445 78 A HA 0.536 4.848 4.320 -0.014 0.000 0.242 78 A C 0.349 177.999 177.584 0.111 0.000 1.075 78 A CA 0.378 52.526 52.037 0.185 0.000 0.777 78 A CB 0.486 19.615 19.000 0.214 0.000 1.013 78 A HN 0.423 nan 8.150 nan 0.000 0.493 79 K N 0.379 120.824 120.400 0.074 0.000 2.502 79 K HA 0.616 4.927 4.320 -0.014 0.000 0.257 79 K C -1.629 174.983 176.600 0.021 0.000 0.938 79 K CA -0.674 55.636 56.287 0.038 0.000 0.819 79 K CB 2.532 35.037 32.500 0.008 0.000 1.333 79 K HN 0.496 nan 8.250 nan 0.000 0.434 80 V N 1.263 121.200 119.914 0.038 0.000 2.823 80 V HA 0.394 4.506 4.120 -0.014 0.000 0.312 80 V C -1.546 174.581 176.094 0.055 0.000 1.072 80 V CA -0.625 61.706 62.300 0.052 0.000 0.937 80 V CB 2.053 33.932 31.823 0.093 0.000 1.013 80 V HN 0.676 nan 8.190 nan 0.000 0.430 81 D N 4.895 125.340 120.400 0.074 0.000 2.232 81 D HA 0.362 4.993 4.640 -0.014 0.000 0.242 81 D C 0.031 176.399 176.300 0.112 0.000 1.093 81 D CA 0.146 54.196 54.000 0.083 0.000 0.845 81 D CB 1.687 42.539 40.800 0.086 0.000 1.124 81 D HN 0.468 nan 8.370 nan 0.000 0.467 82 L N 3.663 124.948 121.223 0.103 0.000 2.423 82 L HA 0.203 4.534 4.340 -0.014 0.000 0.249 82 L C 0.766 177.719 176.870 0.137 0.000 1.276 82 L CA -0.018 54.898 54.840 0.127 0.000 1.199 82 L CB -0.710 41.433 42.059 0.140 0.000 1.407 82 L HN 0.464 nan 8.230 nan 0.000 0.410 83 E N 0.092 120.386 120.200 0.157 0.000 2.425 83 E HA 0.189 4.531 4.350 -0.014 0.000 0.272 83 E C -1.067 175.672 176.600 0.232 0.000 1.061 83 E CA -1.052 55.464 56.400 0.193 0.000 0.877 83 E CB 0.832 30.690 29.700 0.263 0.000 1.590 83 E HN 0.114 nan 8.360 nan 0.000 0.462 84 Q N -0.129 119.829 119.800 0.264 0.000 2.368 84 Q HA 0.113 4.444 4.340 -0.014 0.000 0.331 84 Q C 0.756 176.967 176.000 0.351 0.000 1.086 84 Q CA 2.196 58.199 55.803 0.333 0.000 1.031 84 Q CB -0.160 28.728 28.738 0.250 0.000 1.125 84 Q HN 0.926 nan 8.270 nan 0.000 0.389 85 G N 3.810 112.963 108.800 0.589 0.000 2.284 85 G HA2 -0.346 3.606 3.960 -0.014 0.000 0.247 85 G HA3 -0.346 3.606 3.960 -0.014 0.000 0.247 85 G C 0.447 175.660 174.900 0.522 0.000 1.012 85 G CA 0.144 45.462 45.100 0.363 0.000 0.618 85 G HN 0.798 nan 8.290 nan 0.000 0.521 86 M N 0.126 120.001 119.600 0.458 0.000 2.175 86 M HA -0.170 4.301 4.480 -0.014 0.000 0.192 86 M C 0.603 177.150 176.300 0.412 0.000 0.473 86 M CA 1.525 57.081 55.300 0.426 0.000 0.414 86 M CB -0.902 31.991 32.600 0.488 0.000 1.069 86 M HN 0.625 nan 8.290 nan 0.000 0.933 87 K N 0.866 121.423 120.400 0.262 0.000 2.489 87 K HA 0.324 4.636 4.320 -0.014 0.000 0.278 87 K C -0.554 176.050 176.600 0.006 0.000 1.000 87 K CA 0.048 56.426 56.287 0.151 0.000 1.012 87 K CB 0.753 33.305 32.500 0.088 0.000 0.903 87 K HN 0.248 nan 8.250 nan 0.000 0.485 88 V N 4.331 124.107 119.914 -0.230 0.000 2.448 88 V HA 0.296 4.408 4.120 -0.014 0.000 0.295 88 V C -0.100 175.761 176.094 -0.389 0.000 1.025 88 V CA -0.707 61.363 62.300 -0.384 0.000 0.859 88 V CB 1.642 32.894 31.823 -0.952 0.000 0.988 88 V HN 1.057 nan 8.190 nan 0.000 0.431 89 T N 1.621 115.986 114.554 -0.316 0.000 2.940 89 T HA 0.971 5.312 4.350 -0.014 0.000 0.288 89 T C -0.762 173.665 174.700 -0.455 0.000 1.045 89 T CA -0.643 61.090 62.100 -0.612 0.000 1.018 89 T CB 2.259 70.912 68.868 -0.359 0.000 1.151 89 T HN 0.700 nan 8.240 nan 0.000 0.529 90 F N -2.373 117.562 119.950 -0.025 0.000 2.900 90 F HA 0.558 5.088 4.527 0.004 0.000 0.321 90 F C -1.474 174.328 175.800 0.002 0.000 1.160 90 F CA -1.595 56.402 58.000 -0.005 0.000 0.890 90 F CB -0.312 38.693 39.000 0.008 0.000 1.334 90 F HN 0.368 nan 8.300 nan 0.000 0.459 91 D N 1.307 121.869 120.400 0.271 0.000 2.455 91 D HA 0.089 4.720 4.640 -0.014 0.000 0.241 91 D C -0.391 176.067 176.300 0.264 0.000 1.138 91 D CA 0.296 54.401 54.000 0.174 0.000 0.877 91 D CB 0.855 41.728 40.800 0.122 0.000 1.187 91 D HN 0.537 nan 8.370 nan 0.000 0.451 92 Q N 2.113 122.008 119.800 0.158 0.000 2.271 92 Q HA 0.135 4.466 4.340 -0.014 0.000 0.273 92 Q C -2.002 174.075 176.000 0.129 0.000 1.051 92 Q CA -1.162 54.743 55.803 0.170 0.000 0.901 92 Q CB 0.495 29.283 28.738 0.083 0.000 1.174 92 Q HN 0.128 nan 8.270 nan 0.000 0.385 93 P HA -0.004 nan 4.420 nan 0.000 0.269 93 P C -0.796 176.524 177.300 0.034 0.000 1.209 93 P CA 0.180 63.310 63.100 0.050 0.000 0.776 93 P CB 0.937 32.645 31.700 0.012 0.000 0.876 94 A N 0.838 123.667 122.820 0.015 0.000 2.600 94 A HA 0.625 4.936 4.320 -0.014 0.000 0.252 94 A C 0.386 177.969 177.584 -0.003 0.000 1.200 94 A CA 0.394 52.435 52.037 0.006 0.000 0.981 94 A CB 0.115 19.119 19.000 0.007 0.000 1.207 94 A HN 0.573 nan 8.150 nan 0.000 0.577 95 A N -0.333 122.483 122.820 -0.006 0.000 2.469 95 A HA 0.611 4.922 4.320 -0.014 0.000 0.299 95 A C 0.034 177.610 177.584 -0.014 0.000 1.098 95 A CA -0.383 51.649 52.037 -0.010 0.000 0.737 95 A CB 0.515 19.509 19.000 -0.010 0.000 1.312 95 A HN 0.418 nan 8.150 nan 0.000 0.414 96 N N -0.410 118.282 118.700 -0.013 0.000 2.735 96 N HA -0.137 4.594 4.740 -0.014 0.000 0.248 96 N C -0.378 175.123 175.510 -0.015 0.000 1.083 96 N CA 0.872 53.913 53.050 -0.015 0.000 0.703 96 N CB -1.346 37.128 38.487 -0.022 0.000 1.005 96 N HN 0.648 nan 8.380 nan 0.000 0.550 97 L N 1.062 122.280 121.223 -0.008 0.000 2.461 97 L HA 0.211 4.542 4.340 -0.014 0.000 0.272 97 L C -1.308 175.571 176.870 0.014 0.000 1.197 97 L CA -1.099 53.742 54.840 0.002 0.000 0.836 97 L CB 0.084 42.147 42.059 0.006 0.000 1.105 97 L HN -0.082 nan 8.230 nan 0.000 0.477 98 P HA 0.134 nan 4.420 nan 0.000 0.274 98 P C -0.780 176.580 177.300 0.100 0.000 1.237 98 P CA -0.273 62.838 63.100 0.018 0.000 0.793 98 P CB 1.054 32.727 31.700 -0.043 0.000 0.977 99 T N -1.086 113.519 114.554 0.085 0.000 2.906 99 T HA 0.803 5.145 4.350 -0.014 0.000 0.295 99 T C -0.370 174.406 174.700 0.126 0.000 1.075 99 T CA -0.780 61.417 62.100 0.162 0.000 1.005 99 T CB 1.064 69.987 68.868 0.092 0.000 1.136 99 T HN 0.271 nan 8.240 nan 0.000 0.498 100 I N 0.716 121.417 120.570 0.218 0.000 2.656 100 I HA 0.386 4.548 4.170 -0.014 0.000 0.292 100 I C -0.421 175.786 176.117 0.149 0.000 1.144 100 I CA -0.864 60.503 61.300 0.111 0.000 1.038 100 I CB 2.603 40.589 38.000 -0.024 0.000 1.244 100 I HN 0.779 nan 8.210 nan 0.000 0.420 101 E N 6.617 126.866 120.200 0.081 0.000 2.167 101 E HA 0.533 4.874 4.350 -0.014 0.000 0.284 101 E C -1.370 175.266 176.600 0.061 0.000 1.016 101 E CA -0.357 56.084 56.400 0.068 0.000 0.817 101 E CB 1.038 30.764 29.700 0.044 0.000 1.080 101 E HN 0.447 nan 8.360 nan 0.000 0.397 102 I N 3.375 123.989 120.570 0.073 0.000 2.466 102 I HA 0.288 4.449 4.170 -0.014 0.000 0.289 102 I C 0.697 176.839 176.117 0.042 0.000 1.026 102 I CA -0.615 60.722 61.300 0.062 0.000 1.078 102 I CB 2.012 40.074 38.000 0.103 0.000 1.249 102 I HN 0.854 nan 8.210 nan 0.000 0.429 103 G N 4.244 113.060 108.800 0.027 0.000 2.341 103 G HA2 -0.125 3.826 3.960 -0.014 0.000 0.292 103 G HA3 -0.125 3.826 3.960 -0.014 0.000 0.292 103 G C 1.004 175.915 174.900 0.018 0.000 1.021 103 G CA 0.728 45.840 45.100 0.020 0.000 0.905 103 G HN 1.562 nan 8.290 nan 0.000 0.508 104 G N -2.574 106.236 108.800 0.017 0.000 2.179 104 G HA2 -0.095 3.857 3.960 -0.014 0.000 0.260 104 G HA3 -0.095 3.857 3.960 -0.014 0.000 0.260 104 G C 0.369 175.279 174.900 0.017 0.000 0.977 104 G CA 0.976 46.085 45.100 0.015 0.000 0.641 104 G HN 1.709 nan 8.290 nan 0.000 0.533 105 T N 1.576 116.144 114.554 0.023 0.000 2.807 105 T HA 0.559 4.900 4.350 -0.014 0.000 0.279 105 T C 0.143 174.863 174.700 0.034 0.000 0.993 105 T CA 0.066 62.178 62.100 0.020 0.000 0.970 105 T CB 1.717 70.592 68.868 0.012 0.000 0.950 105 T HN 0.163 nan 8.240 nan 0.000 0.441 106 T N 5.155 119.726 114.554 0.028 0.000 2.779 106 T HA 0.261 4.602 4.350 -0.014 0.000 0.296 106 T C 0.203 174.923 174.700 0.033 0.000 0.938 106 T CA -0.138 61.987 62.100 0.043 0.000 1.119 106 T CB 0.159 69.046 68.868 0.032 0.000 0.891 106 T HN 0.360 nan 8.240 nan 0.000 0.526 107 K N 2.068 122.511 120.400 0.072 0.000 2.203 107 K HA 0.570 4.881 4.320 -0.014 0.000 0.251 107 K C -0.233 176.345 176.600 -0.037 0.000 0.944 107 K CA -0.723 55.546 56.287 -0.030 0.000 0.829 107 K CB 1.767 34.206 32.500 -0.102 0.000 1.125 107 K HN 0.375 nan 8.250 nan 0.000 0.430 108 S N 1.358 116.944 115.700 -0.189 0.000 2.578 108 S HA 0.494 4.955 4.470 -0.014 0.000 0.283 108 S C -0.940 173.421 174.600 -0.399 0.000 1.195 108 S CA -0.587 57.540 58.200 -0.123 0.000 1.050 108 S CB 0.274 63.418 63.200 -0.094 0.000 1.012 108 S HN 0.294 nan 8.310 nan 0.000 0.511 109 F N 1.305 121.227 119.950 -0.046 0.000 2.482 109 F HA 0.469 4.986 4.527 -0.016 0.000 0.331 109 F C -0.222 175.555 175.800 -0.038 0.000 1.115 109 F CA -0.808 57.161 58.000 -0.050 0.000 0.955 109 F CB 1.532 40.484 39.000 -0.080 0.000 1.136 109 F HN 0.164 nan 8.300 nan 0.000 0.452 110 V N 4.841 124.796 119.914 0.068 0.000 2.347 110 V HA 0.335 4.447 4.120 -0.014 0.000 0.280 110 V C -2.295 173.877 176.094 0.129 0.000 1.021 110 V CA -2.225 60.118 62.300 0.072 0.000 0.847 110 V CB 1.250 33.091 31.823 0.029 0.000 0.990 110 V HN 0.490 nan 8.190 nan 0.000 0.444 111 P HA 0.195 nan 4.420 nan 0.000 0.267 111 P C 0.693 178.218 177.300 0.375 0.000 1.209 111 P CA 0.217 63.461 63.100 0.240 0.000 0.763 111 P CB 0.476 32.281 31.700 0.175 0.000 0.816 112 I N 1.048 121.771 120.570 0.256 0.000 4.139 112 I HA 0.275 4.437 4.170 -0.014 0.000 0.320 112 I C 0.079 176.060 176.117 -0.225 0.000 1.290 112 I CA -0.034 61.293 61.300 0.046 0.000 1.253 112 I CB 0.077 38.084 38.000 0.011 0.000 1.122 112 I HN 0.267 nan 8.210 nan 0.000 0.421 113 Q N 1.564 121.381 119.800 0.029 0.000 2.900 113 Q HA 0.524 4.855 4.340 -0.014 0.000 0.297 113 Q C -1.275 174.917 176.000 0.320 0.000 0.889 113 Q CA -0.900 54.851 55.803 -0.087 0.000 0.777 113 Q CB 1.151 29.833 28.738 -0.093 0.000 1.518 113 Q HN 0.237 nan 8.270 nan 0.000 0.430 114 F N -1.399 118.679 119.950 0.213 0.000 2.613 114 F HA 0.933 5.453 4.527 -0.012 0.000 0.314 114 F C -0.743 175.059 175.800 0.003 0.000 1.075 114 F CA -0.607 57.423 58.000 0.049 0.000 0.945 114 F CB 1.902 40.886 39.000 -0.027 0.000 1.310 114 F HN 0.886 nan 8.300 nan 0.000 0.467 115 H N -0.745 118.426 119.070 0.168 0.000 2.933 115 H HA 0.635 5.181 4.556 -0.016 0.000 0.310 115 H C -2.267 172.891 175.328 -0.284 0.000 1.351 115 H CA -1.189 54.865 56.048 0.010 0.000 1.137 115 H CB 1.827 31.631 29.762 0.070 0.000 1.853 115 H HN 0.664 nan 8.280 nan 0.000 0.539 116 F N -0.066 119.974 119.950 0.151 0.000 2.577 116 F HA 0.410 4.930 4.527 -0.012 0.000 0.318 116 F C 0.042 175.556 175.800 -0.476 0.000 1.065 116 F CA -0.712 57.226 58.000 -0.102 0.000 0.929 116 F CB 2.004 40.972 39.000 -0.055 0.000 1.237 116 F HN 0.394 nan 8.300 nan 0.000 0.468 117 H N 0.691 119.724 119.070 -0.060 0.000 2.708 117 H HA 0.300 4.847 4.556 -0.016 0.000 0.320 117 H C -1.045 174.123 175.328 -0.267 0.000 0.991 117 H CA -0.708 55.201 56.048 -0.231 0.000 1.243 117 H CB 1.052 30.747 29.762 -0.113 0.000 1.446 117 H HN 0.680 nan 8.280 nan 0.000 0.502 118 H N 0.374 119.350 119.070 -0.158 0.000 2.499 118 H HA 0.304 4.851 4.556 -0.015 0.000 0.340 118 H C 0.149 175.431 175.328 -0.076 0.000 1.148 118 H CA -0.958 54.861 56.048 -0.382 0.000 1.215 118 H CB 1.027 30.341 29.762 -0.747 0.000 1.529 118 H HN 0.506 nan 8.280 nan 0.000 0.510 119 F N -1.529 118.445 119.950 0.040 0.000 2.548 119 F HA -0.277 4.240 4.527 -0.015 0.000 0.640 119 F C -0.385 175.436 175.800 0.035 0.000 0.495 119 F CA 1.007 59.047 58.000 0.068 0.000 0.893 119 F CB -0.904 38.160 39.000 0.106 0.000 1.722 119 F HN 0.499 nan 8.300 nan 0.000 0.261 120 L N 0.504 121.814 121.223 0.145 0.000 2.436 120 L HA 0.501 4.832 4.340 -0.014 0.000 0.268 120 L C 0.225 177.178 176.870 0.138 0.000 0.974 120 L CA -0.549 54.328 54.840 0.062 0.000 0.826 120 L CB 2.085 44.083 42.059 -0.101 0.000 1.291 120 L HN 0.108 nan 8.230 nan 0.000 0.406 121 S N 0.888 116.744 115.700 0.260 0.000 2.593 121 S HA 0.208 4.669 4.470 -0.014 0.000 0.269 121 S C 0.596 175.355 174.600 0.264 0.000 1.334 121 S CA -0.564 57.802 58.200 0.277 0.000 1.015 121 S CB 1.610 65.013 63.200 0.339 0.000 0.912 121 S HN 0.693 nan 8.310 nan 0.000 0.541 122 E N 0.938 121.217 120.200 0.132 0.000 2.021 122 E HA -0.028 4.313 4.350 -0.014 0.000 0.189 122 E C -0.016 176.512 176.600 -0.119 0.000 0.980 122 E CA 0.838 57.229 56.400 -0.014 0.000 0.803 122 E CB -0.230 29.381 29.700 -0.149 0.000 0.766 122 E HN 0.763 nan 8.360 nan 0.000 0.449 123 H N 0.419 119.481 119.070 -0.013 0.000 2.607 123 H HA 0.125 4.671 4.556 -0.016 0.000 0.367 123 H C 0.106 175.387 175.328 -0.078 0.000 1.181 123 H CA 0.383 56.384 56.048 -0.077 0.000 1.402 123 H CB 0.920 30.645 29.762 -0.061 0.000 1.474 123 H HN 0.035 nan 8.280 nan 0.000 0.596 124 T N -0.472 114.062 114.554 -0.032 0.000 2.924 124 T HA 0.673 5.015 4.350 -0.014 0.000 0.291 124 T C -0.234 174.488 174.700 0.037 0.000 1.045 124 T CA -1.000 61.043 62.100 -0.095 0.000 1.015 124 T CB 1.212 69.884 68.868 -0.327 0.000 1.103 124 T HN 0.393 nan 8.240 nan 0.000 0.496 125 I N 2.208 122.848 120.570 0.116 0.000 2.418 125 I HA 0.339 4.501 4.170 -0.014 0.000 0.287 125 I C -0.262 175.893 176.117 0.064 0.000 1.008 125 I CA -0.988 60.383 61.300 0.118 0.000 1.104 125 I CB 1.390 39.526 38.000 0.227 0.000 1.264 125 I HN 0.730 nan 8.210 nan 0.000 0.438 126 N N 5.112 123.821 118.700 0.016 0.000 2.716 126 N HA -0.213 4.518 4.740 -0.014 0.000 0.250 126 N C 0.989 176.484 175.510 -0.026 0.000 1.033 126 N CA 1.277 54.323 53.050 -0.006 0.000 0.727 126 N CB -0.874 37.621 38.487 0.013 0.000 0.950 126 N HN 1.197 nan 8.380 nan 0.000 0.541 127 G N -1.667 107.101 108.800 -0.052 0.000 2.184 127 G HA2 -0.314 3.637 3.960 -0.014 0.000 0.264 127 G HA3 -0.314 3.637 3.960 -0.014 0.000 0.264 127 G C 0.044 174.891 174.900 -0.088 0.000 0.975 127 G CA 0.500 45.556 45.100 -0.073 0.000 0.642 127 G HN 0.438 nan 8.290 nan 0.000 0.536 128 I N 1.686 122.204 120.570 -0.086 0.000 2.359 128 I HA 0.414 4.575 4.170 -0.014 0.000 0.294 128 I C 0.663 176.671 176.117 -0.181 0.000 0.987 128 I CA -1.180 60.048 61.300 -0.120 0.000 1.225 128 I CB 0.971 38.881 38.000 -0.150 0.000 1.366 128 I HN 0.061 nan 8.210 nan 0.000 0.466 129 H N 5.376 124.367 119.070 -0.132 0.000 2.505 129 H HA 0.374 4.921 4.556 -0.015 0.000 0.355 129 H C -1.101 174.053 175.328 -0.290 0.000 1.179 129 H CA 0.122 56.126 56.048 -0.074 0.000 1.343 129 H CB 1.440 31.184 29.762 -0.030 0.000 1.501 129 H HN 0.379 nan 8.280 nan 0.000 0.569 130 Y N 0.410 120.801 120.300 0.152 0.000 2.562 130 Y HA 0.172 4.713 4.550 -0.014 0.000 0.343 130 Y C -1.414 174.483 175.900 -0.006 0.000 1.025 130 Y CA -2.168 55.965 58.100 0.054 0.000 1.082 130 Y CB 1.655 40.151 38.460 0.059 0.000 1.264 130 Y HN 0.450 nan 8.280 nan 0.000 0.478 131 P HA -0.008 nan 4.420 nan 0.000 0.233 131 P C -0.570 176.608 177.300 -0.204 0.000 1.167 131 P CA 0.976 63.925 63.100 -0.252 0.000 0.770 131 P CB 0.892 32.020 31.700 -0.953 0.000 0.837 132 L N -0.717 120.486 121.223 -0.033 0.000 2.513 132 L HA 0.512 4.843 4.340 -0.014 0.000 0.261 132 L C -1.480 175.523 176.870 0.222 0.000 0.945 132 L CA -0.871 53.950 54.840 -0.032 0.000 0.848 132 L CB 2.713 44.626 42.059 -0.244 0.000 1.334 132 L HN -0.282 nan 8.230 nan 0.000 0.407 133 E N 3.745 124.059 120.200 0.191 0.000 2.260 133 E HA 0.494 4.836 4.350 -0.014 0.000 0.266 133 E C -1.915 174.763 176.600 0.129 0.000 0.887 133 E CA -0.827 55.702 56.400 0.216 0.000 0.777 133 E CB 1.871 31.678 29.700 0.179 0.000 1.205 133 E HN 0.618 nan 8.360 nan 0.000 0.414 134 L N 4.850 126.179 121.223 0.177 0.000 2.289 134 L HA 0.407 4.738 4.340 -0.014 0.000 0.285 134 L C -1.470 175.384 176.870 -0.028 0.000 1.049 134 L CA -0.095 54.697 54.840 -0.079 0.000 0.804 134 L CB 0.979 43.053 42.059 0.025 0.000 1.195 134 L HN 0.630 nan 8.230 nan 0.000 0.428 135 H N 5.787 124.733 119.070 -0.207 0.000 2.638 135 H HA 0.463 5.009 4.556 -0.016 0.000 0.317 135 H C -0.726 174.474 175.328 -0.213 0.000 1.006 135 H CA -0.765 55.186 56.048 -0.162 0.000 1.222 135 H CB 1.328 30.970 29.762 -0.200 0.000 1.419 135 H HN 0.553 nan 8.280 nan 0.000 0.489 136 I N 4.706 125.277 120.570 0.003 0.000 2.297 136 I HA 0.113 4.275 4.170 -0.014 0.000 0.291 136 I C -0.243 175.881 176.117 0.010 0.000 1.033 136 I CA -0.651 60.666 61.300 0.028 0.000 1.253 136 I CB 1.102 39.051 38.000 -0.085 0.000 1.396 136 I HN 0.271 nan 8.210 nan 0.000 0.476 137 V N 7.874 127.843 119.914 0.091 0.000 2.407 137 V HA 0.419 4.530 4.120 -0.014 0.000 0.278 137 V C 0.264 176.399 176.094 0.068 0.000 1.037 137 V CA -0.288 62.039 62.300 0.045 0.000 0.900 137 V CB 1.264 33.163 31.823 0.126 0.000 0.983 137 V HN 0.662 nan 8.190 nan 0.000 0.459 138 M N 4.536 124.150 119.600 0.023 0.000 2.535 138 M HA 0.557 5.029 4.480 -0.014 0.000 0.314 138 M C -0.690 175.724 176.300 0.190 0.000 1.153 138 M CA -0.476 54.892 55.300 0.115 0.000 0.924 138 M CB 2.397 35.063 32.600 0.110 0.000 1.710 138 M HN 0.632 nan 8.290 nan 0.000 0.451 139 Q N 2.111 122.020 119.800 0.183 0.000 2.365 139 Q HA 0.321 4.652 4.340 -0.014 0.000 0.269 139 Q C -0.952 175.015 176.000 -0.056 0.000 1.061 139 Q CA -0.768 55.104 55.803 0.116 0.000 0.816 139 Q CB 2.161 30.919 28.738 0.033 0.000 1.325 139 Q HN 0.727 nan 8.270 nan 0.000 0.446 140 E N 2.304 122.344 120.200 -0.267 0.000 2.437 140 E HA -0.092 4.249 4.350 -0.014 0.000 0.263 140 E C -0.533 175.834 176.600 -0.388 0.000 1.030 140 E CA -0.216 55.709 56.400 -0.791 0.000 0.934 140 E CB 0.629 29.964 29.700 -0.609 0.000 0.943 140 E HN 0.523 nan 8.360 nan 0.000 0.444 141 Q N 1.828 121.396 119.800 -0.386 0.000 2.364 141 Q HA -0.045 4.287 4.340 -0.014 0.000 0.267 141 Q C -0.627 175.283 176.000 -0.150 0.000 0.999 141 Q CA -0.069 55.612 55.803 -0.202 0.000 0.886 141 Q CB 0.424 29.060 28.738 -0.170 0.000 1.243 141 Q HN 0.549 nan 8.270 nan 0.000 0.415 142 D N 3.029 123.370 120.400 -0.098 0.000 2.802 142 D HA -0.150 4.482 4.640 -0.014 0.000 0.229 142 D C -2.197 174.056 176.300 -0.079 0.000 1.203 142 D CA 0.448 54.404 54.000 -0.075 0.000 0.712 142 D CB -0.889 39.873 40.800 -0.064 0.000 0.973 142 D HN 0.491 nan 8.370 nan 0.000 0.407 143 P HA 0.257 nan 4.420 nan 0.000 0.277 143 P C 0.805 178.081 177.300 -0.041 0.000 1.271 143 P CA -0.362 62.700 63.100 -0.064 0.000 0.795 143 P CB 0.850 32.517 31.700 -0.056 0.000 1.101 144 A N 0.067 122.868 122.820 -0.032 0.000 1.877 144 A HA -0.085 4.226 4.320 -0.014 0.000 0.216 144 A C 0.920 178.494 177.584 -0.017 0.000 1.186 144 A CA 1.675 53.699 52.037 -0.021 0.000 0.620 144 A CB -0.677 18.314 19.000 -0.015 0.000 0.822 144 A HN 0.646 nan 8.150 nan 0.000 0.443 145 D N -2.005 118.386 120.400 -0.015 0.000 2.964 145 D HA 0.368 4.999 4.640 -0.014 0.000 0.234 145 D C 0.661 176.954 176.300 -0.011 0.000 1.223 145 D CA -0.413 53.581 54.000 -0.011 0.000 0.889 145 D CB 2.092 42.889 40.800 -0.005 0.000 1.609 145 D HN -0.121 nan 8.370 nan 0.000 0.523 146 V N 3.262 123.169 119.914 -0.011 0.000 2.392 146 V HA -0.219 3.892 4.120 -0.014 0.000 0.249 146 V C 2.404 178.497 176.094 -0.003 0.000 1.059 146 V CA 2.414 64.708 62.300 -0.010 0.000 1.051 146 V CB -0.499 31.317 31.823 -0.011 0.000 0.658 146 V HN 0.731 nan 8.190 nan 0.000 0.455 147 A N 0.069 122.889 122.820 -0.000 0.000 2.070 147 A HA -0.161 4.150 4.320 -0.014 0.000 0.220 147 A C 2.111 179.700 177.584 0.008 0.000 1.159 147 A CA 2.128 54.167 52.037 0.005 0.000 0.656 147 A CB -0.497 18.506 19.000 0.006 0.000 0.800 147 A HN 0.656 nan 8.150 nan 0.000 0.453 148 T N -3.725 110.833 114.554 0.007 0.000 3.200 148 T HA 0.626 4.967 4.350 -0.014 0.000 0.284 148 T C 0.462 175.168 174.700 0.011 0.000 1.009 148 T CA 0.321 62.427 62.100 0.011 0.000 0.907 148 T CB -0.248 68.626 68.868 0.010 0.000 1.120 148 T HN 0.611 nan 8.240 nan 0.000 0.534 149 A N 1.618 124.442 122.820 0.007 0.000 2.531 149 A HA 0.444 4.756 4.320 -0.014 0.000 0.236 149 A C 0.524 178.126 177.584 0.031 0.000 1.062 149 A CA -0.269 51.772 52.037 0.006 0.000 0.760 149 A CB 0.029 19.025 19.000 -0.005 0.000 0.995 149 A HN 0.564 nan 8.150 nan 0.000 0.501 150 Q N 1.061 120.889 119.800 0.047 0.000 2.311 150 Q HA 0.446 4.778 4.340 -0.014 0.000 0.272 150 Q C -0.965 175.153 176.000 0.196 0.000 1.012 150 Q CA 0.757 56.628 55.803 0.113 0.000 0.891 150 Q CB 0.160 28.998 28.738 0.166 0.000 1.201 150 Q HN 0.565 nan 8.270 nan 0.000 0.391 151 L N 2.402 123.700 121.223 0.126 0.000 2.322 151 L HA 0.926 5.257 4.340 -0.014 0.000 0.269 151 L C -0.639 176.189 176.870 -0.070 0.000 1.012 151 L CA -1.355 53.539 54.840 0.091 0.000 0.815 151 L CB 1.990 44.027 42.059 -0.036 0.000 1.295 151 L HN 0.746 nan 8.230 nan 0.000 0.438 152 A N 1.678 124.386 122.820 -0.188 0.000 2.359 152 A HA 0.775 5.087 4.320 -0.014 0.000 0.303 152 A C -1.136 176.218 177.584 -0.384 0.000 1.066 152 A CA -0.447 51.334 52.037 -0.428 0.000 0.730 152 A CB 1.677 20.159 19.000 -0.864 0.000 1.211 152 A HN 0.351 nan 8.150 nan 0.000 0.439 153 V N 3.445 123.056 119.914 -0.505 0.000 2.604 153 V HA 0.478 4.590 4.120 -0.014 0.000 0.305 153 V C -0.388 175.543 176.094 -0.272 0.000 1.043 153 V CA -0.366 61.605 62.300 -0.547 0.000 0.888 153 V CB 1.851 32.993 31.823 -1.134 0.000 0.995 153 V HN 0.797 nan 8.190 nan 0.000 0.429 154 I N 3.088 123.576 120.570 -0.136 0.000 2.354 154 I HA 0.629 4.790 4.170 -0.014 0.000 0.292 154 I C 0.669 176.895 176.117 0.182 0.000 0.989 154 I CA -0.134 61.189 61.300 0.038 0.000 1.188 154 I CB 1.749 39.694 38.000 -0.093 0.000 1.342 154 I HN 0.749 nan 8.210 nan 0.000 0.457 155 G N 7.232 116.245 108.800 0.355 0.000 2.416 155 G HA2 0.755 4.706 3.960 -0.014 0.000 0.324 155 G HA3 0.755 4.706 3.960 -0.014 0.000 0.324 155 G C -0.910 174.156 174.900 0.278 0.000 1.194 155 G CA -0.356 45.002 45.100 0.430 0.000 0.922 155 G HN 0.472 nan 8.290 nan 0.000 0.467 156 I N 2.899 123.560 120.570 0.151 0.000 2.466 156 I HA 0.331 4.492 4.170 -0.014 0.000 0.289 156 I C -0.261 175.832 176.117 -0.040 0.000 1.026 156 I CA -0.786 60.502 61.300 -0.019 0.000 1.078 156 I CB 2.212 40.099 38.000 -0.187 0.000 1.249 156 I HN 0.136 nan 8.210 nan 0.000 0.429 157 M N 5.197 124.689 119.600 -0.180 0.000 2.444 157 M HA 0.440 4.911 4.480 -0.014 0.000 0.319 157 M C -1.134 174.978 176.300 -0.313 0.000 1.183 157 M CA -0.467 54.706 55.300 -0.213 0.000 1.032 157 M CB 0.974 33.171 32.600 -0.672 0.000 1.569 157 M HN 0.285 nan 8.290 nan 0.000 0.468 158 Y N 0.518 120.804 120.300 -0.023 0.000 2.361 158 Y HA 0.405 4.946 4.550 -0.016 0.000 0.337 158 Y C 0.043 176.008 175.900 0.107 0.000 0.965 158 Y CA -1.128 56.990 58.100 0.030 0.000 1.091 158 Y CB 1.425 39.898 38.460 0.021 0.000 1.182 158 Y HN 0.503 nan 8.280 nan 0.000 0.450 159 K N 1.118 121.684 120.400 0.276 0.000 2.098 159 K HA 0.518 4.829 4.320 -0.014 0.000 0.258 159 K C -1.311 175.378 176.600 0.148 0.000 0.973 159 K CA -0.882 55.561 56.287 0.260 0.000 0.898 159 K CB 1.081 33.760 32.500 0.299 0.000 1.057 159 K HN 0.414 nan 8.250 nan 0.000 0.447 160 Y N 0.872 121.265 120.300 0.155 0.000 2.497 160 Y HA 0.150 4.692 4.550 -0.014 0.000 0.334 160 Y C 0.852 176.811 175.900 0.098 0.000 1.199 160 Y CA 0.547 58.713 58.100 0.111 0.000 1.425 160 Y CB 1.137 39.644 38.460 0.079 0.000 1.291 160 Y HN 0.830 nan 8.280 nan 0.000 0.562 161 S N 1.100 116.970 115.700 0.283 0.000 2.625 161 S HA 0.382 4.843 4.470 -0.014 0.000 0.271 161 S C 0.022 174.703 174.600 0.135 0.000 1.161 161 S CA -0.773 57.531 58.200 0.173 0.000 0.820 161 S CB 1.129 64.418 63.200 0.149 0.000 1.137 161 S HN 0.610 nan 8.310 nan 0.000 0.470 162 E N 0.774 121.029 120.200 0.092 0.000 2.481 162 E HA 0.230 4.572 4.350 -0.014 0.000 0.195 162 E C -0.378 176.262 176.600 0.067 0.000 1.047 162 E CA 0.291 56.731 56.400 0.067 0.000 0.867 162 E CB 0.103 29.832 29.700 0.047 0.000 0.858 162 E HN 0.374 nan 8.360 nan 0.000 0.513 163 N N 0.826 119.573 118.700 0.079 0.000 2.443 163 N HA 0.237 4.968 4.740 -0.014 0.000 0.269 163 N C -0.170 175.395 175.510 0.091 0.000 0.985 163 N CA -0.212 52.881 53.050 0.072 0.000 0.921 163 N CB 1.808 40.333 38.487 0.064 0.000 1.195 163 N HN 0.035 nan 8.380 nan 0.000 0.492 164 G N 0.346 109.196 108.800 0.083 0.000 2.651 164 G HA2 0.085 4.036 3.960 -0.014 0.000 0.260 164 G HA3 0.085 4.036 3.960 -0.014 0.000 0.260 164 G C -0.282 174.682 174.900 0.106 0.000 1.216 164 G CA -0.167 44.991 45.100 0.096 0.000 0.913 164 G HN 0.519 nan 8.290 nan 0.000 0.535 165 D N -1.006 119.475 120.400 0.135 0.000 2.302 165 D HA 0.460 5.092 4.640 -0.014 0.000 0.248 165 D C 1.242 177.617 176.300 0.124 0.000 1.094 165 D CA 0.306 54.412 54.000 0.176 0.000 0.897 165 D CB 1.456 42.444 40.800 0.313 0.000 1.200 165 D HN 0.309 nan 8.370 nan 0.000 0.429 166 A N 3.527 126.427 122.820 0.134 0.000 1.873 166 A HA -0.125 4.186 4.320 -0.014 0.000 0.215 166 A C 1.975 179.637 177.584 0.129 0.000 1.186 166 A CA 0.982 53.085 52.037 0.110 0.000 0.616 166 A CB -1.017 18.049 19.000 0.109 0.000 0.823 166 A HN 0.774 nan 8.150 nan 0.000 0.442 167 F N 0.592 120.592 119.950 0.082 0.000 2.102 167 F HA -0.148 4.370 4.527 -0.015 0.000 0.298 167 F C 1.930 177.782 175.800 0.087 0.000 1.105 167 F CA 1.666 59.723 58.000 0.095 0.000 1.239 167 F CB -0.128 38.946 39.000 0.123 0.000 0.991 167 F HN 0.134 nan 8.300 nan 0.000 0.474 168 L N 0.213 121.334 121.223 -0.169 0.000 2.083 168 L HA -0.265 4.066 4.340 -0.014 0.000 0.209 168 L C 2.088 178.787 176.870 -0.286 0.000 1.083 168 L CA 1.719 56.368 54.840 -0.318 0.000 0.752 168 L CB -0.922 41.047 42.059 -0.151 0.000 0.899 168 L HN 0.233 nan 8.230 nan 0.000 0.433 169 N N -0.694 117.918 118.700 -0.148 0.000 2.120 169 N HA -0.206 4.525 4.740 -0.014 0.000 0.188 169 N C 2.093 177.518 175.510 -0.141 0.000 1.024 169 N CA 1.510 54.491 53.050 -0.114 0.000 0.852 169 N CB -0.022 38.440 38.487 -0.042 0.000 1.003 169 N HN 0.143 nan 8.380 nan 0.000 0.424 170 S N -0.348 115.263 115.700 -0.148 0.000 2.356 170 S HA -0.087 4.375 4.470 -0.014 0.000 0.223 170 S C 1.858 176.345 174.600 -0.189 0.000 1.032 170 S CA 0.792 58.921 58.200 -0.119 0.000 1.005 170 S CB -0.473 62.707 63.200 -0.034 0.000 0.867 170 S HN 0.327 nan 8.310 nan 0.000 0.449 171 L N 2.007 123.000 121.223 -0.382 0.000 2.012 171 L HA -0.081 4.251 4.340 -0.014 0.000 0.210 171 L C 2.613 179.336 176.870 -0.244 0.000 1.073 171 L CA 2.578 57.210 54.840 -0.346 0.000 0.748 171 L CB -1.164 40.558 42.059 -0.562 0.000 0.891 171 L HN 0.540 nan 8.230 nan 0.000 0.431 172 Q N -1.465 118.172 119.800 -0.272 0.000 2.096 172 Q HA -0.216 4.115 4.340 -0.014 0.000 0.204 172 Q C 1.918 177.835 176.000 -0.137 0.000 0.982 172 Q CA 2.502 58.174 55.803 -0.219 0.000 0.850 172 Q CB -0.160 28.448 28.738 -0.218 0.000 0.901 172 Q HN 0.570 nan 8.270 nan 0.000 0.422 173 T N 0.741 115.226 114.554 -0.115 0.000 2.737 173 T HA -0.159 4.183 4.350 -0.014 0.000 0.265 173 T C 1.709 176.370 174.700 -0.064 0.000 1.038 173 T CA 1.523 63.578 62.100 -0.075 0.000 1.144 173 T CB -0.152 68.681 68.868 -0.058 0.000 0.866 173 T HN 0.408 nan 8.240 nan 0.000 0.434 174 Q N 0.168 119.928 119.800 -0.066 0.000 2.050 174 Q HA -0.019 4.312 4.340 -0.014 0.000 0.202 174 Q C 2.385 178.355 176.000 -0.050 0.000 0.980 174 Q CA 1.301 57.077 55.803 -0.045 0.000 0.840 174 Q CB -0.319 28.401 28.738 -0.030 0.000 0.898 174 Q HN 0.502 nan 8.270 nan 0.000 0.424 175 I N 0.771 121.301 120.570 -0.066 0.000 2.202 175 I HA -0.254 3.908 4.170 -0.014 0.000 0.242 175 I C 2.110 178.188 176.117 -0.065 0.000 1.091 175 I CA 1.217 62.481 61.300 -0.061 0.000 1.368 175 I CB -0.258 37.703 38.000 -0.066 0.000 1.058 175 I HN 0.229 nan 8.210 nan 0.000 0.410 176 E N 0.703 120.865 120.200 -0.064 0.000 2.160 176 E HA -0.182 4.159 4.350 -0.014 0.000 0.195 176 E C 2.239 178.803 176.600 -0.061 0.000 0.991 176 E CA 1.155 57.522 56.400 -0.055 0.000 0.810 176 E CB -0.276 29.395 29.700 -0.048 0.000 0.742 176 E HN 0.625 nan 8.360 nan 0.000 0.466 177 G N 1.520 110.286 108.800 -0.055 0.000 2.402 177 G HA2 -0.242 3.709 3.960 -0.014 0.000 0.216 177 G HA3 -0.242 3.709 3.960 -0.014 0.000 0.216 177 G C 1.474 176.340 174.900 -0.057 0.000 1.162 177 G CA 0.420 45.491 45.100 -0.049 0.000 0.777 177 G HN 0.111 nan 8.290 nan 0.000 0.539 178 K N -0.156 120.206 120.400 -0.063 0.000 2.148 178 K HA 0.094 4.405 4.320 -0.014 0.000 0.204 178 K C 2.314 178.850 176.600 -0.107 0.000 1.050 178 K CA 0.376 56.621 56.287 -0.071 0.000 0.942 178 K CB -0.063 32.401 32.500 -0.060 0.000 0.724 178 K HN 0.206 nan 8.250 nan 0.000 0.446 179 I N 0.591 121.075 120.570 -0.143 0.000 2.286 179 I HA -0.119 4.043 4.170 -0.014 0.000 0.245 179 I C 2.412 178.438 176.117 -0.152 0.000 1.104 179 I CA 1.384 62.550 61.300 -0.223 0.000 1.397 179 I CB -1.427 36.380 38.000 -0.322 0.000 1.072 179 I HN 0.214 nan 8.210 nan 0.000 0.417 180 G N 1.679 110.416 108.800 -0.104 0.000 2.408 180 G HA2 -0.239 3.712 3.960 -0.014 0.000 0.217 180 G HA3 -0.239 3.712 3.960 -0.014 0.000 0.217 180 G C 0.920 175.783 174.900 -0.062 0.000 1.150 180 G CA 1.011 46.067 45.100 -0.073 0.000 0.776 180 G HN 0.557 nan 8.290 nan 0.000 0.542 181 D N -1.372 118.992 120.400 -0.060 0.000 2.342 181 D HA 0.290 4.921 4.640 -0.014 0.000 0.221 181 D C 1.605 177.874 176.300 -0.052 0.000 1.101 181 D CA 0.270 54.241 54.000 -0.048 0.000 0.837 181 D CB -0.392 40.385 40.800 -0.038 0.000 0.938 181 D HN 0.385 nan 8.370 nan 0.000 0.508 182 G N 0.478 109.236 108.800 -0.069 0.000 2.168 182 G HA2 -0.372 3.580 3.960 -0.014 0.000 0.263 182 G HA3 -0.372 3.580 3.960 -0.014 0.000 0.263 182 G C 1.154 176.016 174.900 -0.062 0.000 0.977 182 G CA 1.007 46.066 45.100 -0.069 0.000 0.659 182 G HN 0.618 nan 8.290 nan 0.000 0.533 183 T N -3.057 111.462 114.554 -0.059 0.000 3.113 183 T HA 0.651 4.992 4.350 -0.014 0.000 0.256 183 T C 0.907 175.575 174.700 -0.053 0.000 1.131 183 T CA 1.481 63.552 62.100 -0.047 0.000 1.074 183 T CB 0.474 69.320 68.868 -0.036 0.000 0.944 183 T HN 1.827 nan 8.240 nan 0.000 0.516 184 A N 0.149 122.922 122.820 -0.078 0.000 2.572 184 A HA 0.749 5.060 4.320 -0.014 0.000 0.295 184 A C -0.693 176.805 177.584 -0.144 0.000 1.072 184 A CA -0.800 51.185 52.037 -0.087 0.000 0.691 184 A CB 1.823 20.777 19.000 -0.076 0.000 1.291 184 A HN 0.220 nan 8.150 nan 0.000 0.404 185 S N -0.108 115.512 115.700 -0.134 0.000 2.568 185 S HA 0.657 5.118 4.470 -0.014 0.000 0.293 185 S C -1.181 173.346 174.600 -0.123 0.000 1.089 185 S CA -0.385 57.703 58.200 -0.187 0.000 0.945 185 S CB 0.663 63.802 63.200 -0.100 0.000 1.077 185 S HN 0.463 nan 8.310 nan 0.000 0.485 186 Y N 1.471 121.745 120.300 -0.044 0.000 2.702 186 Y HA 0.344 4.884 4.550 -0.016 0.000 0.336 186 Y C 1.790 177.648 175.900 -0.069 0.000 1.235 186 Y CA 1.401 59.470 58.100 -0.051 0.000 1.492 186 Y CB -0.191 38.236 38.460 -0.056 0.000 1.308 186 Y HN 1.047 nan 8.280 nan 0.000 0.589 187 G N 1.213 110.076 108.800 0.104 0.000 2.258 187 G HA2 -0.267 3.684 3.960 -0.014 0.000 0.233 187 G HA3 -0.267 3.684 3.960 -0.014 0.000 0.233 187 G C -0.132 174.784 174.900 0.027 0.000 1.006 187 G CA -0.059 45.040 45.100 -0.003 0.000 0.620 187 G HN 0.570 nan 8.290 nan 0.000 0.511 188 D N 1.967 122.386 120.400 0.032 0.000 2.414 188 D HA 0.499 5.131 4.640 -0.014 0.000 0.242 188 D C 1.059 177.381 176.300 0.038 0.000 1.129 188 D CA 1.270 55.282 54.000 0.022 0.000 0.885 188 D CB 1.173 41.975 40.800 0.003 0.000 1.198 188 D HN 0.562 nan 8.370 nan 0.000 0.437 189 T N -2.340 112.233 114.554 0.032 0.000 2.940 189 T HA 0.573 4.915 4.350 -0.014 0.000 0.288 189 T C 0.925 175.637 174.700 0.020 0.000 1.033 189 T CA -0.470 61.651 62.100 0.034 0.000 1.033 189 T CB 1.730 70.620 68.868 0.036 0.000 1.079 189 T HN 0.548 nan 8.240 nan 0.000 0.496 190 G N 0.685 109.494 108.800 0.015 0.000 2.273 190 G HA2 -0.181 3.770 3.960 -0.014 0.000 0.280 190 G HA3 -0.181 3.770 3.960 -0.014 0.000 0.280 190 G C -0.007 174.899 174.900 0.011 0.000 1.047 190 G CA -0.032 45.071 45.100 0.005 0.000 0.869 190 G HN 1.105 nan 8.290 nan 0.000 0.502 191 V N 0.963 120.888 119.914 0.018 0.000 2.508 191 V HA 0.347 4.459 4.120 -0.014 0.000 0.281 191 V C 1.242 177.351 176.094 0.025 0.000 1.041 191 V CA 0.149 62.459 62.300 0.016 0.000 1.016 191 V CB 1.392 33.224 31.823 0.015 0.000 0.984 191 V HN 0.476 nan 8.190 nan 0.000 0.478 192 S N 6.331 122.045 115.700 0.023 0.000 2.549 192 S HA 0.453 4.914 4.470 -0.014 0.000 0.286 192 S C -0.039 174.589 174.600 0.046 0.000 1.314 192 S CA -0.132 58.089 58.200 0.036 0.000 1.062 192 S CB 0.011 63.229 63.200 0.029 0.000 0.865 192 S HN 0.637 nan 8.310 nan 0.000 0.498 193 I N -1.030 119.583 120.570 0.071 0.000 3.264 193 I HA 0.624 4.786 4.170 -0.014 0.000 0.315 193 I C -0.868 175.312 176.117 0.106 0.000 1.154 193 I CA -1.398 59.955 61.300 0.088 0.000 0.962 193 I CB 1.242 39.315 38.000 0.120 0.000 1.265 193 I HN 0.206 nan 8.210 nan 0.000 0.463 194 D N 2.183 122.652 120.400 0.115 0.000 2.368 194 D HA 0.151 4.782 4.640 -0.014 0.000 0.240 194 D C -0.240 176.142 176.300 0.138 0.000 1.169 194 D CA 0.131 54.199 54.000 0.112 0.000 0.906 194 D CB 0.336 41.202 40.800 0.109 0.000 1.187 194 D HN 0.435 nan 8.370 nan 0.000 0.435 195 N N 0.227 118.988 118.700 0.101 0.000 2.381 195 N HA 0.173 4.904 4.740 -0.014 0.000 0.241 195 N C -0.167 175.396 175.510 0.088 0.000 1.279 195 N CA 0.217 53.317 53.050 0.084 0.000 0.896 195 N CB 0.545 39.062 38.487 0.049 0.000 1.118 195 N HN 0.294 nan 8.380 nan 0.000 0.438 196 I N 0.652 121.244 120.570 0.037 0.000 2.498 196 I HA 0.197 4.358 4.170 -0.014 0.000 0.290 196 I C 0.079 176.137 176.117 -0.098 0.000 1.032 196 I CA -0.627 60.661 61.300 -0.021 0.000 1.073 196 I CB 1.742 39.709 38.000 -0.056 0.000 1.251 196 I HN 0.389 nan 8.210 nan 0.000 0.426 197 N N 4.509 123.150 118.700 -0.097 0.000 2.469 197 N HA 0.206 4.937 4.740 -0.014 0.000 0.239 197 N C 0.914 176.319 175.510 -0.174 0.000 1.053 197 N CA -0.327 52.658 53.050 -0.107 0.000 0.937 197 N CB 1.137 39.587 38.487 -0.061 0.000 1.163 197 N HN 0.441 nan 8.380 nan 0.000 0.509 198 V N 3.692 123.483 119.914 -0.204 0.000 2.252 198 V HA -0.287 3.825 4.120 -0.014 0.000 0.249 198 V C 2.408 178.361 176.094 -0.236 0.000 1.056 198 V CA 1.758 63.902 62.300 -0.260 0.000 1.022 198 V CB -0.551 31.120 31.823 -0.255 0.000 0.641 198 V HN 0.692 nan 8.190 nan 0.000 0.445 199 K N 1.066 121.360 120.400 -0.177 0.000 2.057 199 K HA -0.175 4.137 4.320 -0.014 0.000 0.207 199 K C 2.131 178.650 176.600 -0.134 0.000 1.049 199 K CA 2.351 58.546 56.287 -0.153 0.000 0.931 199 K CB -0.770 31.664 32.500 -0.110 0.000 0.714 199 K HN 0.649 nan 8.250 nan 0.000 0.440 200 T N -2.349 112.141 114.554 -0.107 0.000 3.035 200 T HA 0.028 4.369 4.350 -0.014 0.000 0.259 200 T C 1.759 176.418 174.700 -0.068 0.000 1.078 200 T CA 0.620 62.677 62.100 -0.073 0.000 1.132 200 T CB -0.050 68.795 68.868 -0.039 0.000 0.900 200 T HN 0.314 nan 8.240 nan 0.000 0.480 201 Q N -0.123 119.609 119.800 -0.113 0.000 2.396 201 Q HA 0.397 4.729 4.340 -0.014 0.000 0.220 201 Q C 1.961 177.857 176.000 -0.174 0.000 0.900 201 Q CA 0.357 56.100 55.803 -0.099 0.000 0.925 201 Q CB 0.312 28.961 28.738 -0.147 0.000 1.065 201 Q HN 0.466 nan 8.270 nan 0.000 0.535 202 L N -0.360 120.689 121.223 -0.289 0.000 2.515 202 L HA 0.214 4.545 4.340 -0.014 0.000 0.202 202 L C 0.690 177.360 176.870 -0.334 0.000 1.056 202 L CA -0.052 54.580 54.840 -0.347 0.000 0.847 202 L CB 0.169 41.911 42.059 -0.527 0.000 1.131 202 L HN 0.062 nan 8.230 nan 0.000 0.484 203 L N 2.658 123.672 121.223 -0.348 0.000 2.456 203 L HA 0.129 4.460 4.340 -0.014 0.000 0.272 203 L C -1.881 174.799 176.870 -0.317 0.000 1.189 203 L CA -1.416 53.173 54.840 -0.419 0.000 0.846 203 L CB -0.043 41.786 42.059 -0.382 0.000 1.111 203 L HN -0.062 nan 8.230 nan 0.000 0.475 204 P HA 0.091 nan 4.420 nan 0.000 0.279 204 P C 0.399 177.633 177.300 -0.110 0.000 1.282 204 P CA -0.534 62.446 63.100 -0.200 0.000 0.788 204 P CB 0.589 32.189 31.700 -0.168 0.000 1.139 205 S N -1.841 113.819 115.700 -0.067 0.000 2.474 205 S HA -0.025 4.436 4.470 -0.014 0.000 0.235 205 S C 1.020 175.615 174.600 -0.008 0.000 0.997 205 S CA 0.545 58.725 58.200 -0.035 0.000 0.949 205 S CB -0.613 62.572 63.200 -0.026 0.000 0.766 205 S HN 0.619 nan 8.310 nan 0.000 0.517 206 S N -0.405 115.307 115.700 0.021 0.000 2.568 206 S HA 0.609 5.071 4.470 -0.014 0.000 0.293 206 S C 0.081 174.780 174.600 0.165 0.000 1.089 206 S CA -0.967 57.262 58.200 0.049 0.000 0.945 206 S CB 1.289 64.490 63.200 0.002 0.000 1.077 206 S HN 0.296 nan 8.310 nan 0.000 0.485 207 L N 2.192 123.525 121.223 0.184 0.000 2.611 207 L HA 0.271 4.603 4.340 -0.014 0.000 0.229 207 L C 0.634 177.690 176.870 0.309 0.000 1.137 207 L CA 0.043 55.107 54.840 0.373 0.000 0.901 207 L CB -0.255 41.975 42.059 0.285 0.000 1.098 207 L HN 0.578 nan 8.230 nan 0.000 0.456 208 K N 1.588 122.060 120.400 0.119 0.000 2.472 208 K HA 0.126 4.438 4.320 -0.014 0.000 0.280 208 K C -0.822 175.817 176.600 0.066 0.000 1.028 208 K CA 0.400 56.678 56.287 -0.016 0.000 1.045 208 K CB 0.288 32.541 32.500 -0.412 0.000 0.902 208 K HN 0.045 nan 8.250 nan 0.000 0.478 209 Y N -1.001 119.297 120.300 -0.004 0.000 2.625 209 Y HA 0.630 5.172 4.550 -0.012 0.000 0.338 209 Y C -1.592 174.354 175.900 0.077 0.000 1.123 209 Y CA -1.493 56.478 58.100 -0.215 0.000 1.046 209 Y CB 1.117 38.976 38.460 -1.003 0.000 1.299 209 Y HN 0.423 nan 8.280 nan 0.000 0.464 210 A N 1.305 124.253 122.820 0.212 0.000 2.288 210 A HA 0.812 5.123 4.320 -0.014 0.000 0.320 210 A C -0.156 177.663 177.584 0.392 0.000 1.217 210 A CA -0.236 51.903 52.037 0.170 0.000 0.840 210 A CB 0.315 19.366 19.000 0.084 0.000 1.179 210 A HN 1.438 nan 8.150 nan 0.000 0.504 211 G N 0.716 109.796 108.800 0.467 0.000 2.448 211 G HA2 0.701 4.653 3.960 -0.014 0.000 0.324 211 G HA3 0.701 4.653 3.960 -0.014 0.000 0.324 211 G C -0.940 174.258 174.900 0.496 0.000 1.203 211 G CA -0.492 44.848 45.100 0.400 0.000 0.954 211 G HN 1.472 nan 8.290 nan 0.000 0.480 212 Y N -1.295 119.115 120.300 0.183 0.000 2.713 212 Y HA 0.574 5.117 4.550 -0.012 0.000 0.335 212 Y C -1.566 174.447 175.900 0.188 0.000 1.222 212 Y CA -1.721 56.514 58.100 0.225 0.000 1.061 212 Y CB 0.858 39.408 38.460 0.150 0.000 1.314 212 Y HN 0.355 nan 8.280 nan 0.000 0.453 213 D N 1.106 121.632 120.400 0.210 0.000 2.280 213 D HA 0.553 5.184 4.640 -0.014 0.000 0.243 213 D C 0.080 176.478 176.300 0.164 0.000 1.129 213 D CA 0.542 54.597 54.000 0.091 0.000 0.848 213 D CB 1.550 42.432 40.800 0.137 0.000 1.107 213 D HN 0.994 nan 8.370 nan 0.000 0.471 214 G N 0.368 109.239 108.800 0.118 0.000 3.107 214 G HA2 0.613 4.564 3.960 -0.014 0.000 0.233 214 G HA3 0.613 4.564 3.960 -0.014 0.000 0.233 214 G C -0.864 174.214 174.900 0.298 0.000 1.168 214 G CA -0.386 44.898 45.100 0.308 0.000 0.801 214 G HN 0.465 nan 8.290 nan 0.000 0.605 215 S N -1.495 114.460 115.700 0.424 0.000 2.697 215 S HA 0.710 5.171 4.470 -0.014 0.000 0.289 215 S C -0.519 174.319 174.600 0.397 0.000 1.149 215 S CA -0.746 57.638 58.200 0.307 0.000 0.850 215 S CB 1.051 64.377 63.200 0.210 0.000 1.151 215 S HN 0.605 nan 8.310 nan 0.000 0.491 216 L N 1.478 122.838 121.223 0.229 0.000 2.483 216 L HA 0.258 4.589 4.340 -0.014 0.000 0.276 216 L C 1.606 178.633 176.870 0.263 0.000 1.213 216 L CA 0.108 55.085 54.840 0.229 0.000 0.843 216 L CB 0.600 42.720 42.059 0.101 0.000 1.107 216 L HN 1.077 nan 8.230 nan 0.000 0.487 217 T N -3.453 111.297 114.554 0.326 0.000 3.145 217 T HA 0.116 4.457 4.350 -0.014 0.000 0.255 217 T C 0.395 175.282 174.700 0.313 0.000 1.039 217 T CA -0.087 62.192 62.100 0.298 0.000 0.928 217 T CB -0.377 68.651 68.868 0.266 0.000 1.029 217 T HN 0.721 nan 8.240 nan 0.000 0.554 218 T N -0.981 113.626 114.554 0.088 0.000 2.907 218 T HA 0.653 4.994 4.350 -0.014 0.000 0.292 218 T C -3.376 170.960 174.700 -0.606 0.000 1.043 218 T CA -2.433 59.474 62.100 -0.322 0.000 1.003 218 T CB 1.756 70.526 68.868 -0.163 0.000 1.084 218 T HN -0.228 nan 8.240 nan 0.000 0.483 219 P HA 0.224 nan 4.420 nan 0.000 0.267 219 P C 0.989 177.934 177.300 -0.591 0.000 1.200 219 P CA -0.064 62.337 63.100 -1.165 0.000 0.772 219 P CB 0.217 30.567 31.700 -2.249 0.000 0.855 220 G N 1.007 109.626 108.800 -0.302 0.000 3.210 220 G HA2 -0.040 3.911 3.960 -0.014 0.000 0.220 220 G HA3 -0.040 3.911 3.960 -0.014 0.000 0.220 220 G C 0.228 175.054 174.900 -0.123 0.000 1.200 220 G CA -0.051 44.924 45.100 -0.208 0.000 0.834 220 G HN 0.672 nan 8.290 nan 0.000 0.524 221 c N 0.761 119.282 118.600 -0.132 0.000 4.331 221 c HA -0.140 4.421 4.570 -0.014 0.000 0.293 221 c C 0.178 174.293 174.090 0.042 0.000 1.436 221 c CA -0.493 55.832 56.329 -0.006 0.000 1.993 221 c CB -2.645 39.882 42.510 0.030 0.000 1.266 221 c HN 0.606 nan 8.230 nan 0.000 0.795 222 D N 1.246 121.663 120.400 0.028 0.000 2.533 222 D HA 0.172 4.803 4.640 -0.014 0.000 0.236 222 D C 0.646 176.986 176.300 0.068 0.000 1.137 222 D CA 0.720 54.746 54.000 0.044 0.000 0.867 222 D CB 0.507 41.326 40.800 0.032 0.000 1.170 222 D HN 0.555 nan 8.370 nan 0.000 0.474 223 E N 1.704 121.945 120.200 0.069 0.000 2.110 223 E HA 0.061 4.402 4.350 -0.014 0.000 0.300 223 E C 0.513 177.150 176.600 0.061 0.000 1.278 223 E CA -0.194 56.256 56.400 0.082 0.000 1.365 223 E CB 0.071 29.821 29.700 0.082 0.000 1.283 223 E HN 0.371 nan 8.360 nan 0.000 0.490 224 R N -0.439 120.089 120.500 0.047 0.000 2.637 224 R HA 0.243 4.574 4.340 -0.014 0.000 0.446 224 R C -0.798 175.491 176.300 -0.018 0.000 1.024 224 R CA -0.284 55.830 56.100 0.024 0.000 1.080 224 R CB 0.299 30.615 30.300 0.027 0.000 1.421 224 R HN -0.052 nan 8.270 nan 0.000 0.593 225 V N 1.936 121.820 119.914 -0.048 0.000 2.487 225 V HA 0.357 4.468 4.120 -0.014 0.000 0.298 225 V C -0.500 175.427 176.094 -0.279 0.000 1.028 225 V CA -0.950 61.217 62.300 -0.222 0.000 0.860 225 V CB 2.010 33.592 31.823 -0.402 0.000 0.991 225 V HN 0.162 nan 8.190 nan 0.000 0.427 226 K N 3.912 124.115 120.400 -0.329 0.000 2.262 226 K HA 0.309 4.620 4.320 -0.014 0.000 0.282 226 K C -0.828 175.459 176.600 -0.523 0.000 1.066 226 K CA -0.071 56.010 56.287 -0.343 0.000 0.901 226 K CB 0.929 33.266 32.500 -0.272 0.000 1.089 226 K HN 0.590 nan 8.250 nan 0.000 0.476 227 W N 1.527 122.475 121.300 -0.587 0.000 2.376 227 W HA 0.167 4.823 4.660 -0.007 0.000 0.322 227 W C 0.174 176.314 176.519 -0.632 0.000 1.160 227 W CA -0.233 56.791 57.345 -0.536 0.000 1.218 227 W CB 0.871 29.846 29.460 -0.808 0.000 1.205 227 W HN 0.511 nan 8.180 nan 0.000 0.559 228 H N 1.359 120.449 119.070 0.035 0.000 3.036 228 H HA 0.372 4.918 4.556 -0.016 0.000 0.295 228 H C -0.953 174.386 175.328 0.018 0.000 1.124 228 H CA -0.741 55.228 56.048 -0.131 0.000 1.507 228 H CB 0.522 29.924 29.762 -0.601 0.000 1.591 228 H HN 0.025 nan 8.280 nan 0.000 0.510 229 V N 4.347 124.357 119.914 0.160 0.000 2.318 229 V HA 0.180 4.291 4.120 -0.014 0.000 0.271 229 V C 0.032 176.169 176.094 0.073 0.000 1.030 229 V CA -0.562 61.801 62.300 0.106 0.000 0.844 229 V CB -0.495 31.263 31.823 -0.108 0.000 1.015 229 V HN 0.563 nan 8.190 nan 0.000 0.460 230 F N 3.181 123.185 119.950 0.090 0.000 2.538 230 F HA 0.144 4.662 4.527 -0.016 0.000 0.371 230 F C 1.897 177.712 175.800 0.024 0.000 1.087 230 F CA 0.325 58.383 58.000 0.096 0.000 1.250 230 F CB 1.172 40.170 39.000 -0.003 0.000 1.110 230 F HN 0.618 nan 8.300 nan 0.000 0.570 231 T N -2.225 112.404 114.554 0.124 0.000 3.081 231 T HA 0.045 4.386 4.350 -0.014 0.000 0.250 231 T C 0.616 175.323 174.700 0.011 0.000 1.100 231 T CA 0.048 62.186 62.100 0.062 0.000 1.038 231 T CB -0.311 68.637 68.868 0.133 0.000 0.962 231 T HN 0.428 nan 8.240 nan 0.000 0.516 232 T N 5.289 119.859 114.554 0.027 0.000 2.733 232 T HA 0.485 4.826 4.350 -0.014 0.000 0.294 232 T C -2.580 172.078 174.700 -0.069 0.000 0.956 232 T CA -1.219 60.873 62.100 -0.012 0.000 0.987 232 T CB 1.559 70.428 68.868 0.001 0.000 0.920 232 T HN 0.221 nan 8.240 nan 0.000 0.470 233 P HA 0.409 nan 4.420 nan 0.000 0.279 233 P C 0.045 177.246 177.300 -0.166 0.000 1.252 233 P CA -0.779 62.207 63.100 -0.190 0.000 0.811 233 P CB 1.438 33.044 31.700 -0.156 0.000 1.035 234 R N 0.085 120.393 120.500 -0.320 0.000 2.527 234 R HA 0.387 4.718 4.340 -0.014 0.000 0.236 234 R C 0.371 176.657 176.300 -0.024 0.000 1.257 234 R CA -0.540 55.410 56.100 -0.251 0.000 1.088 234 R CB 0.392 30.349 30.300 -0.570 0.000 1.396 234 R HN 0.532 nan 8.270 nan 0.000 0.571 235 E N -0.192 120.091 120.200 0.139 0.000 2.277 235 E HA 0.494 4.835 4.350 -0.014 0.000 0.266 235 E C -1.661 175.119 176.600 0.299 0.000 0.901 235 E CA -0.754 55.772 56.400 0.209 0.000 0.782 235 E CB 2.706 32.493 29.700 0.144 0.000 1.228 235 E HN 0.072 nan 8.360 nan 0.000 0.424 236 V N 1.108 121.166 119.914 0.239 0.000 3.048 236 V HA 0.502 4.613 4.120 -0.014 0.000 0.303 236 V C -0.997 175.243 176.094 0.243 0.000 1.214 236 V CA -0.380 62.032 62.300 0.188 0.000 0.984 236 V CB 2.361 34.231 31.823 0.078 0.000 1.054 236 V HN 0.912 nan 8.190 nan 0.000 0.430 237 T N 2.589 117.265 114.554 0.203 0.000 2.944 237 T HA 0.536 4.878 4.350 -0.014 0.000 0.284 237 T C 0.828 175.675 174.700 0.245 0.000 1.010 237 T CA -0.478 61.753 62.100 0.218 0.000 1.025 237 T CB 1.650 70.585 68.868 0.112 0.000 1.079 237 T HN 0.635 nan 8.240 nan 0.000 0.516 238 R N 0.286 120.875 120.500 0.149 0.000 2.120 238 R HA -0.003 4.328 4.340 -0.014 0.000 0.234 238 R C 2.159 178.526 176.300 0.113 0.000 1.123 238 R CA 1.307 57.478 56.100 0.118 0.000 0.975 238 R CB -0.551 29.720 30.300 -0.047 0.000 0.866 238 R HN 0.734 nan 8.270 nan 0.000 0.446 239 E N 0.092 120.332 120.200 0.067 0.000 2.153 239 E HA -0.164 4.177 4.350 -0.014 0.000 0.194 239 E C 1.759 178.372 176.600 0.022 0.000 0.988 239 E CA 1.154 57.577 56.400 0.039 0.000 0.811 239 E CB -0.011 29.701 29.700 0.020 0.000 0.746 239 E HN 0.415 nan 8.360 nan 0.000 0.466 240 Q N -0.784 119.032 119.800 0.027 0.000 2.187 240 Q HA 0.037 4.368 4.340 -0.014 0.000 0.199 240 Q C 1.715 177.693 176.000 -0.037 0.000 0.957 240 Q CA 0.646 56.426 55.803 -0.038 0.000 0.857 240 Q CB 0.040 28.758 28.738 -0.033 0.000 0.929 240 Q HN 0.252 nan 8.270 nan 0.000 0.453 241 M N 0.739 120.384 119.600 0.075 0.000 2.358 241 M HA -0.141 4.331 4.480 -0.014 0.000 0.264 241 M C 1.937 178.354 176.300 0.196 0.000 1.064 241 M CA 1.285 56.652 55.300 0.112 0.000 1.093 241 M CB -0.632 32.016 32.600 0.080 0.000 1.401 241 M HN 0.092 nan 8.290 nan 0.000 0.440 242 K N 0.687 121.168 120.400 0.135 0.000 2.209 242 K HA -0.188 4.123 4.320 -0.014 0.000 0.204 242 K C 1.912 178.508 176.600 -0.007 0.000 1.048 242 K CA 0.885 57.239 56.287 0.112 0.000 0.940 242 K CB -0.189 32.341 32.500 0.050 0.000 0.729 242 K HN 0.210 nan 8.250 nan 0.000 0.451 243 L N 0.612 121.738 121.223 -0.163 0.000 2.042 243 L HA -0.145 4.187 4.340 -0.014 0.000 0.210 243 L C 1.708 178.347 176.870 -0.386 0.000 1.076 243 L CA 1.775 56.416 54.840 -0.332 0.000 0.749 243 L CB -0.503 41.210 42.059 -0.576 0.000 0.893 243 L HN 0.184 nan 8.230 nan 0.000 0.432 244 F N -1.320 118.521 119.950 -0.182 0.000 2.171 244 F HA -0.194 4.323 4.527 -0.017 0.000 0.300 244 F C 2.292 177.977 175.800 -0.192 0.000 1.090 244 F CA 1.487 59.306 58.000 -0.302 0.000 1.293 244 F CB -0.786 37.906 39.000 -0.513 0.000 1.013 244 F HN -0.066 nan 8.300 nan 0.000 0.486 245 V N -0.199 119.811 119.914 0.159 0.000 2.307 245 V HA -0.258 3.854 4.120 -0.014 0.000 0.245 245 V C 1.935 177.963 176.094 -0.110 0.000 1.045 245 V CA 1.922 64.247 62.300 0.042 0.000 1.024 245 V CB -0.602 31.240 31.823 0.031 0.000 0.651 245 V HN 0.205 nan 8.190 nan 0.000 0.449 246 D N 0.416 120.727 120.400 -0.148 0.000 2.116 246 D HA -0.155 4.476 4.640 -0.014 0.000 0.193 246 D C 2.177 178.070 176.300 -0.678 0.000 0.998 246 D CA 1.528 55.342 54.000 -0.310 0.000 0.836 246 D CB -0.436 40.267 40.800 -0.162 0.000 0.951 246 D HN 0.317 nan 8.370 nan 0.000 0.449 247 V N 0.696 120.337 119.914 -0.455 0.000 2.307 247 V HA -0.201 3.910 4.120 -0.014 0.000 0.245 247 V C 2.503 178.447 176.094 -0.250 0.000 1.045 247 V CA 1.899 63.969 62.300 -0.384 0.000 1.024 247 V CB -0.732 31.028 31.823 -0.105 0.000 0.651 247 V HN 0.221 nan 8.190 nan 0.000 0.449 248 T N 0.035 114.511 114.554 -0.131 0.000 2.708 248 T HA -0.157 4.185 4.350 -0.014 0.000 0.266 248 T C 1.848 176.535 174.700 -0.021 0.000 1.037 248 T CA 1.781 63.881 62.100 0.000 0.000 1.146 248 T CB -0.259 68.649 68.868 0.067 0.000 0.865 248 T HN 0.315 nan 8.240 nan 0.000 0.435 249 M N 0.690 120.230 119.600 -0.100 0.000 2.349 249 M HA 0.113 4.584 4.480 -0.014 0.000 0.266 249 M C 2.737 178.952 176.300 -0.142 0.000 1.076 249 M CA 1.066 56.317 55.300 -0.082 0.000 1.126 249 M CB -0.480 32.069 32.600 -0.085 0.000 1.392 249 M HN 0.345 nan 8.290 nan 0.000 0.440 250 G N 0.279 108.879 108.800 -0.333 0.000 2.422 250 G HA2 -0.048 3.904 3.960 -0.014 0.000 0.218 250 G HA3 -0.048 3.904 3.960 -0.014 0.000 0.218 250 G C 1.611 176.437 174.900 -0.125 0.000 1.140 250 G CA 0.948 45.834 45.100 -0.357 0.000 0.775 250 G HN 0.510 nan 8.290 nan 0.000 0.545 251 A N -0.598 122.133 122.820 -0.149 0.000 1.903 251 A HA 0.209 4.520 4.320 -0.014 0.000 0.213 251 A C 0.915 178.175 177.584 -0.540 0.000 1.185 251 A CA 0.529 52.419 52.037 -0.244 0.000 0.628 251 A CB -0.026 18.875 19.000 -0.165 0.000 0.830 251 A HN 0.403 nan 8.150 nan 0.000 0.446 252 H N -2.329 116.748 119.070 0.012 0.000 3.181 252 H HA 0.432 4.978 4.556 -0.016 0.000 0.331 252 H C 0.667 175.999 175.328 0.007 0.000 0.988 252 H CA -0.061 55.998 56.048 0.017 0.000 1.449 252 H CB 1.438 31.215 29.762 0.025 0.000 1.749 252 H HN 0.253 nan 8.280 nan 0.000 0.501 253 A N 2.507 125.376 122.820 0.082 0.000 2.076 253 A HA -0.070 4.241 4.320 -0.014 0.000 0.220 253 A C 2.060 179.680 177.584 0.061 0.000 1.160 253 A CA 1.698 53.765 52.037 0.049 0.000 0.653 253 A CB -0.319 18.699 19.000 0.030 0.000 0.801 253 A HN 0.723 nan 8.150 nan 0.000 0.455 254 G N -1.174 107.678 108.800 0.088 0.000 3.371 254 G HA2 0.465 4.416 3.960 -0.014 0.000 0.248 254 G HA3 0.465 4.416 3.960 -0.014 0.000 0.248 254 G C 0.458 175.402 174.900 0.074 0.000 1.161 254 G CA 0.522 45.663 45.100 0.068 0.000 0.796 254 G HN 0.702 nan 8.290 nan 0.000 0.539 255 A N 0.193 123.074 122.820 0.102 0.000 2.332 255 A HA 0.494 4.806 4.320 -0.014 0.000 0.258 255 A C -0.306 177.340 177.584 0.104 0.000 1.087 255 A CA -0.393 51.706 52.037 0.103 0.000 0.802 255 A CB 0.549 19.642 19.000 0.154 0.000 1.042 255 A HN 0.191 nan 8.150 nan 0.000 0.489 256 D N 1.525 122.005 120.400 0.133 0.000 2.277 256 D HA 0.257 4.888 4.640 -0.014 0.000 0.249 256 D C 1.000 177.387 176.300 0.144 0.000 1.134 256 D CA -0.164 53.915 54.000 0.132 0.000 0.863 256 D CB 1.717 42.632 40.800 0.192 0.000 1.143 256 D HN 0.142 nan 8.370 nan 0.000 0.458 257 V N 2.186 122.172 119.914 0.119 0.000 2.871 257 V HA -0.076 4.035 4.120 -0.014 0.000 0.256 257 V C 0.925 177.206 176.094 0.311 0.000 1.082 257 V CA 0.756 63.162 62.300 0.176 0.000 1.105 257 V CB 0.269 32.087 31.823 -0.009 0.000 0.713 257 V HN 0.337 nan 8.190 nan 0.000 0.473 258 V N 3.385 123.409 119.914 0.182 0.000 2.294 258 V HA 0.318 4.430 4.120 -0.014 0.000 0.272 258 V C 0.109 176.215 176.094 0.019 0.000 1.027 258 V CA -0.564 61.861 62.300 0.208 0.000 0.823 258 V CB 0.957 32.913 31.823 0.222 0.000 1.030 258 V HN 0.684 nan 8.190 nan 0.000 0.457 259 N N 3.923 122.493 118.700 -0.217 0.000 3.025 259 N HA 0.080 4.811 4.740 -0.014 0.000 0.315 259 N C -0.409 174.800 175.510 -0.503 0.000 1.511 259 N CA -0.442 52.116 53.050 -0.820 0.000 1.097 259 N CB 0.191 38.163 38.487 -0.859 0.000 1.395 259 N HN 0.686 nan 8.380 nan 0.000 0.511 260 N N -0.066 118.633 118.700 -0.001 0.000 2.399 260 N HA 0.200 4.931 4.740 -0.014 0.000 0.295 260 N C -0.598 175.197 175.510 0.474 0.000 1.048 260 N CA -0.603 52.590 53.050 0.238 0.000 0.886 260 N CB 2.122 40.708 38.487 0.164 0.000 1.185 260 N HN 0.215 nan 8.380 nan 0.000 0.487 261 R N 2.183 122.906 120.500 0.372 0.000 2.441 261 R HA 0.232 4.563 4.340 -0.014 0.000 0.284 261 R C 0.844 177.181 176.300 0.060 0.000 1.070 261 R CA -0.596 55.609 56.100 0.176 0.000 1.047 261 R CB 0.654 31.029 30.300 0.126 0.000 1.016 261 R HN 0.768 nan 8.270 nan 0.000 0.477 262 M N 4.294 123.895 119.600 0.002 0.000 2.240 262 M HA 0.178 4.650 4.480 -0.014 0.000 0.317 262 M C 0.272 176.540 176.300 -0.054 0.000 1.087 262 M CA -0.091 55.198 55.300 -0.017 0.000 1.176 262 M CB 0.111 32.699 32.600 -0.020 0.000 1.439 262 M HN 0.529 nan 8.290 nan 0.000 0.452 263 I N -0.367 120.164 120.570 -0.063 0.000 2.938 263 I HA 0.167 4.328 4.170 -0.014 0.000 0.285 263 I C -0.198 175.871 176.117 -0.080 0.000 1.182 263 I CA -0.533 60.701 61.300 -0.110 0.000 1.388 263 I CB 0.340 38.262 38.000 -0.130 0.000 1.390 263 I HN 0.610 nan 8.210 nan 0.000 0.600 264 Q N 2.379 122.123 119.800 -0.094 0.000 2.351 264 Q HA 0.308 4.639 4.340 -0.014 0.000 0.273 264 Q C -1.306 174.658 176.000 -0.060 0.000 1.077 264 Q CA -0.803 54.968 55.803 -0.054 0.000 0.843 264 Q CB 1.821 30.539 28.738 -0.034 0.000 1.367 264 Q HN 0.743 nan 8.270 nan 0.000 0.449 265 D N 0.715 121.096 120.400 -0.031 0.000 2.450 265 D HA -0.030 4.602 4.640 -0.014 0.000 0.247 265 D C 0.875 177.150 176.300 -0.042 0.000 1.162 265 D CA -0.067 53.913 54.000 -0.034 0.000 0.879 265 D CB 0.631 41.424 40.800 -0.012 0.000 1.163 265 D HN 0.333 nan 8.370 nan 0.000 0.472 266 L N 4.584 125.766 121.223 -0.068 0.000 2.131 266 L HA 0.119 4.450 4.340 -0.014 0.000 0.210 266 L C 1.541 178.391 176.870 -0.033 0.000 1.092 266 L CA 2.063 56.856 54.840 -0.079 0.000 0.759 266 L CB -1.012 40.978 42.059 -0.114 0.000 0.903 266 L HN 0.851 nan 8.230 nan 0.000 0.435 267 G N -0.131 108.654 108.800 -0.024 0.000 2.556 267 G HA2 -0.442 3.509 3.960 -0.014 0.000 0.283 267 G HA3 -0.442 3.509 3.960 -0.014 0.000 0.283 267 G C 0.372 175.268 174.900 -0.006 0.000 1.177 267 G CA 0.459 45.556 45.100 -0.005 0.000 0.978 267 G HN 0.557 nan 8.290 nan 0.000 0.554 268 D N 1.159 121.565 120.400 0.010 0.000 2.340 268 D HA 0.171 4.802 4.640 -0.014 0.000 0.217 268 D C 1.110 177.422 176.300 0.020 0.000 1.081 268 D CA 0.013 54.019 54.000 0.010 0.000 0.842 268 D CB -0.120 40.691 40.800 0.019 0.000 0.934 268 D HN 0.680 nan 8.370 nan 0.000 0.511 269 R N 0.539 121.054 120.500 0.025 0.000 2.641 269 R HA 0.307 4.639 4.340 -0.014 0.000 0.269 269 R C 0.391 176.674 176.300 -0.028 0.000 1.074 269 R CA -0.183 55.944 56.100 0.046 0.000 1.133 269 R CB 0.833 31.183 30.300 0.082 0.000 1.029 269 R HN 0.097 nan 8.270 nan 0.000 0.488 270 E N 0.679 120.846 120.200 -0.055 0.000 2.299 270 E HA 0.422 4.764 4.350 -0.014 0.000 0.260 270 E C -0.867 175.455 176.600 -0.464 0.000 0.944 270 E CA -0.869 55.348 56.400 -0.304 0.000 0.815 270 E CB 2.252 31.685 29.700 -0.444 0.000 1.252 270 E HN 0.141 nan 8.360 nan 0.000 0.418 271 V N 1.529 121.075 119.914 -0.613 0.000 2.680 271 V HA 0.404 4.516 4.120 -0.014 0.000 0.309 271 V C -1.152 174.521 176.094 -0.700 0.000 1.052 271 V CA -0.780 61.269 62.300 -0.418 0.000 0.908 271 V CB 1.081 32.752 31.823 -0.254 0.000 1.001 271 V HN 0.506 nan 8.190 nan 0.000 0.431 272 Y N 2.119 122.389 120.300 -0.049 0.000 2.468 272 Y HA 0.596 5.137 4.550 -0.015 0.000 0.342 272 Y C 0.347 175.992 175.900 -0.425 0.000 1.021 272 Y CA -1.177 56.772 58.100 -0.252 0.000 1.079 272 Y CB 1.615 39.923 38.460 -0.254 0.000 1.226 272 Y HN 0.580 nan 8.280 nan 0.000 0.460 273 K N 1.540 121.619 120.400 -0.536 0.000 2.185 273 K HA 0.598 4.909 4.320 -0.014 0.000 0.269 273 K C -1.900 174.221 176.600 -0.798 0.000 0.987 273 K CA -0.690 55.167 56.287 -0.717 0.000 0.865 273 K CB 1.017 32.901 32.500 -1.026 0.000 1.090 273 K HN 0.587 nan 8.250 nan 0.000 0.450 274 Y N 1.208 121.238 120.300 -0.451 0.000 2.446 274 Y HA 0.235 4.777 4.550 -0.012 0.000 0.345 274 Y C 0.063 175.880 175.900 -0.138 0.000 0.984 274 Y CA -0.851 56.978 58.100 -0.451 0.000 1.058 274 Y CB 1.849 39.612 38.460 -1.162 0.000 1.220 274 Y HN 0.809 nan 8.280 nan 0.000 0.455 275 N N 0.134 118.895 118.700 0.102 0.000 2.741 275 N HA -0.276 4.455 4.740 -0.014 0.000 0.250 275 N C -0.929 174.654 175.510 0.121 0.000 1.115 275 N CA 0.844 53.965 53.050 0.118 0.000 0.724 275 N CB -1.701 36.866 38.487 0.133 0.000 1.090 275 N HN 0.708 nan 8.380 nan 0.000 0.558 276 Y N 0.000 120.256 120.300 -0.073 0.000 2.660 276 Y HA 0.000 4.541 4.550 -0.015 0.000 0.201 276 Y CA 0.000 58.064 58.100 -0.060 0.000 1.940 276 Y CB 0.000 38.407 38.460 -0.088 0.000 1.050 276 Y HN 0.000 nan 8.280 nan 0.000 0.758