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 3ccr_1_R DATA FIRST_RESID 1 DATA SEQUENCE GISYSVEADP DTTAKAMLRE RQMSFKHSKA IAREIKGKTA GEAVDYLEAV DATA SEQUENCE IEGDQPVPFK QHNSGVGHKS KVDGWDAGRY PEKASKAFLD LLENAVGNAD DATA SEQUENCE HQGFDGEAMT IKHVAAHKVG EQQGRKPRAM GRASAWNSPQ VDVELILEEP 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.822 174.900 -0.129 0.000 0.946 1 G CA 0.000 45.039 45.100 -0.101 0.000 0.502 2 I N -1.882 118.581 120.570 -0.177 0.000 2.918 2 I HA 0.876 5.046 4.170 0.000 0.000 0.316 2 I C -0.069 175.899 176.117 -0.250 0.000 1.001 2 I CA -0.752 60.404 61.300 -0.240 0.000 1.142 2 I CB 2.016 39.789 38.000 -0.377 0.000 1.356 2 I HN 0.364 nan 8.210 nan 0.000 0.524 3 S N 0.872 116.428 115.700 -0.240 0.000 2.599 3 S HA 0.494 4.964 4.470 0.000 0.000 0.294 3 S C -1.062 173.414 174.600 -0.207 0.000 1.094 3 S CA -0.451 57.619 58.200 -0.216 0.000 0.931 3 S CB 1.206 64.355 63.200 -0.085 0.000 1.093 3 S HN 0.474 nan 8.310 nan 0.000 0.488 4 Y N 2.146 122.441 120.300 -0.008 0.000 2.745 4 Y HA -0.035 4.515 4.550 0.000 0.000 0.335 4 Y C 1.951 177.870 175.900 0.033 0.000 1.212 4 Y CA 0.067 58.188 58.100 0.035 0.000 1.535 4 Y CB 0.123 38.610 38.460 0.044 0.000 1.220 4 Y HN 0.777 nan 8.280 nan 0.000 0.531 5 S N 0.711 116.533 115.700 0.203 0.000 2.561 5 S HA 0.119 4.590 4.470 0.000 0.000 0.225 5 S C 0.296 174.927 174.600 0.052 0.000 0.977 5 S CA -0.126 58.146 58.200 0.119 0.000 0.926 5 S CB -0.091 63.201 63.200 0.152 0.000 0.769 5 S HN 0.278 nan 8.310 nan 0.000 0.533 6 V N 1.565 121.516 119.914 0.062 0.000 2.735 6 V HA 0.376 4.496 4.120 0.000 0.000 0.310 6 V C -0.438 175.656 176.094 0.001 0.000 1.061 6 V CA -1.035 61.228 62.300 -0.062 0.000 0.913 6 V CB 2.073 33.725 31.823 -0.285 0.000 1.005 6 V HN 0.286 nan 8.190 nan 0.000 0.428 7 E N 2.258 122.441 120.200 -0.027 0.000 2.313 7 E HA 0.628 4.978 4.350 0.000 0.000 0.276 7 E C -0.316 176.257 176.600 -0.045 0.000 1.031 7 E CA -0.221 56.165 56.400 -0.024 0.000 0.857 7 E CB 1.558 31.246 29.700 -0.019 0.000 1.040 7 E HN 0.822 nan 8.360 nan 0.000 0.408 8 A N 3.200 125.982 122.820 -0.062 0.000 2.371 8 A HA 0.206 4.526 4.320 0.000 0.000 0.311 8 A C -0.914 176.635 177.584 -0.057 0.000 1.068 8 A CA -0.788 51.203 52.037 -0.077 0.000 0.744 8 A CB 1.266 20.184 19.000 -0.137 0.000 1.239 8 A HN 0.655 nan 8.150 nan 0.000 0.435 9 D N 4.299 124.675 120.400 -0.040 0.000 2.336 9 D HA 0.177 4.817 4.640 0.000 0.000 0.249 9 D C -1.278 175.020 176.300 -0.003 0.000 1.213 9 D CA -1.494 52.498 54.000 -0.015 0.000 0.870 9 D CB 1.354 42.154 40.800 -0.001 0.000 1.076 9 D HN 0.250 nan 8.370 nan 0.000 0.483 10 P HA -0.198 nan 4.420 nan 0.000 0.216 10 P C 0.805 178.175 177.300 0.116 0.000 1.154 10 P CA 1.075 64.197 63.100 0.036 0.000 0.865 10 P CB 0.496 32.213 31.700 0.027 0.000 0.789 11 D N -0.050 120.413 120.400 0.105 0.000 2.123 11 D HA -0.086 4.554 4.640 0.000 0.000 0.196 11 D C 1.211 177.698 176.300 0.312 0.000 0.992 11 D CA 1.973 56.062 54.000 0.148 0.000 0.833 11 D CB -0.440 40.404 40.800 0.073 0.000 0.954 11 D HN 0.349 nan 8.370 nan 0.000 0.455 12 T N -1.867 112.815 114.554 0.213 0.000 3.316 12 T HA 0.425 4.775 4.350 0.000 0.000 0.253 12 T C -0.042 174.629 174.700 -0.049 0.000 0.995 12 T CA -0.595 61.629 62.100 0.207 0.000 1.031 12 T CB 0.803 69.741 68.868 0.117 0.000 1.125 12 T HN -0.176 nan 8.240 nan 0.000 0.539 13 T N 0.591 115.017 114.554 -0.214 0.000 2.907 13 T HA 0.631 4.981 4.350 0.000 0.000 0.344 13 T C -2.026 172.435 174.700 -0.398 0.000 1.675 13 T CA -0.277 61.616 62.100 -0.345 0.000 1.076 13 T CB 1.406 70.176 68.868 -0.163 0.000 1.483 13 T HN 0.736 nan 8.240 nan 0.000 0.487 14 A N 2.912 125.510 122.820 -0.371 0.000 2.422 14 A HA 0.868 5.188 4.320 0.000 0.000 0.302 14 A C -0.887 176.600 177.584 -0.163 0.000 1.041 14 A CA -0.791 51.104 52.037 -0.236 0.000 0.708 14 A CB 1.394 20.243 19.000 -0.252 0.000 1.257 14 A HN 0.710 nan 8.150 nan 0.000 0.414 15 K N 0.333 120.655 120.400 -0.130 0.000 2.280 15 K HA 0.924 5.244 4.320 0.000 0.000 0.234 15 K C -0.427 176.189 176.600 0.026 0.000 1.028 15 K CA -0.559 55.654 56.287 -0.123 0.000 0.882 15 K CB 2.323 34.586 32.500 -0.395 0.000 1.194 15 K HN 1.165 nan 8.250 nan 0.000 0.458 16 A N 0.777 123.684 122.820 0.145 0.000 2.597 16 A HA 0.696 5.016 4.320 0.000 0.000 0.292 16 A C -1.671 176.023 177.584 0.185 0.000 1.057 16 A CA -0.700 51.425 52.037 0.146 0.000 0.674 16 A CB 1.496 20.538 19.000 0.070 0.000 1.278 16 A HN 0.610 nan 8.150 nan 0.000 0.416 17 M N 0.746 120.394 119.600 0.081 0.000 2.578 17 M HA 0.561 5.041 4.480 0.000 0.000 0.276 17 M C -2.018 174.251 176.300 -0.052 0.000 1.245 17 M CA -0.438 54.857 55.300 -0.008 0.000 0.871 17 M CB 2.320 34.869 32.600 -0.084 0.000 1.722 17 M HN 0.631 nan 8.290 nan 0.000 0.473 18 L N 2.446 123.615 121.223 -0.090 0.000 2.386 18 L HA 0.661 5.001 4.340 0.000 0.000 0.271 18 L C -0.823 175.995 176.870 -0.087 0.000 0.993 18 L CA -1.121 53.660 54.840 -0.098 0.000 0.819 18 L CB 1.855 43.821 42.059 -0.155 0.000 1.294 18 L HN 0.588 nan 8.230 nan 0.000 0.414 19 R N 1.742 122.200 120.500 -0.070 0.000 2.637 19 R HA 0.293 4.633 4.340 0.000 0.000 0.291 19 R C -0.064 176.203 176.300 -0.054 0.000 0.963 19 R CA -0.819 55.242 56.100 -0.065 0.000 0.901 19 R CB 1.346 31.610 30.300 -0.060 0.000 1.160 19 R HN 0.624 nan 8.270 nan 0.000 0.457 20 E N 1.240 121.408 120.200 -0.054 0.000 2.282 20 E HA -0.262 4.088 4.350 0.000 0.000 0.228 20 E C -0.369 176.208 176.600 -0.037 0.000 1.314 20 E CA 0.760 57.131 56.400 -0.048 0.000 0.716 20 E CB -0.518 29.156 29.700 -0.043 0.000 1.167 20 E HN 0.172 nan 8.360 nan 0.000 0.372 21 R N 1.104 121.582 120.500 -0.037 0.000 2.449 21 R HA 0.060 4.400 4.340 0.000 0.000 0.296 21 R C 0.432 176.724 176.300 -0.013 0.000 1.047 21 R CA 0.346 56.431 56.100 -0.025 0.000 1.018 21 R CB 0.343 30.624 30.300 -0.032 0.000 0.962 21 R HN 0.329 nan 8.270 nan 0.000 0.428 22 Q N 4.418 124.213 119.800 -0.008 0.000 2.472 22 Q HA 0.240 4.580 4.340 0.000 0.000 0.227 22 Q C 0.147 176.149 176.000 0.004 0.000 1.156 22 Q CA 0.186 55.984 55.803 -0.007 0.000 0.924 22 Q CB 0.477 29.212 28.738 -0.005 0.000 1.354 22 Q HN 0.477 nan 8.270 nan 0.000 0.525 23 M N -1.424 118.180 119.600 0.007 0.000 2.833 23 M HA 0.393 4.873 4.480 0.000 0.000 0.270 23 M C -0.869 175.425 176.300 -0.009 0.000 1.209 23 M CA -0.991 54.319 55.300 0.016 0.000 0.826 23 M CB 1.654 34.292 32.600 0.064 0.000 1.657 23 M HN 0.126 nan 8.290 nan 0.000 0.492 24 S N 0.949 116.595 115.700 -0.089 0.000 2.509 24 S HA 0.115 4.585 4.470 0.000 0.000 0.287 24 S C 0.383 174.953 174.600 -0.051 0.000 1.248 24 S CA -0.281 57.785 58.200 -0.222 0.000 1.089 24 S CB -0.188 62.546 63.200 -0.776 0.000 0.900 24 S HN 0.624 nan 8.310 nan 0.000 0.496 25 F N 5.915 125.763 119.950 -0.170 0.000 2.113 25 F HA 0.041 4.568 4.527 0.000 0.000 0.297 25 F C 1.902 177.618 175.800 -0.140 0.000 1.103 25 F CA 1.616 59.548 58.000 -0.113 0.000 1.248 25 F CB -0.467 38.461 39.000 -0.119 0.000 0.999 25 F HN 0.681 nan 8.300 nan 0.000 0.475 26 K N -0.655 119.504 120.400 -0.401 0.000 2.113 26 K HA -0.230 4.090 4.320 0.000 0.000 0.208 26 K C 2.001 178.389 176.600 -0.354 0.000 1.047 26 K CA 1.965 57.872 56.287 -0.633 0.000 0.928 26 K CB -0.588 31.415 32.500 -0.828 0.000 0.716 26 K HN 0.538 nan 8.250 nan 0.000 0.446 27 H N -0.425 118.447 119.070 -0.330 0.000 2.389 27 H HA -0.017 4.539 4.556 0.000 0.000 0.299 27 H C 2.256 177.462 175.328 -0.203 0.000 1.081 27 H CA 0.769 56.658 56.048 -0.266 0.000 1.345 27 H CB 0.303 30.037 29.762 -0.048 0.000 1.393 27 H HN 0.130 nan 8.280 nan 0.000 0.520 28 S N 0.841 116.550 115.700 0.016 0.000 2.368 28 S HA -0.125 4.345 4.470 0.000 0.000 0.225 28 S C 1.882 176.418 174.600 -0.106 0.000 1.030 28 S CA 0.998 59.256 58.200 0.096 0.000 0.999 28 S CB -0.043 63.321 63.200 0.272 0.000 0.844 28 S HN 0.392 nan 8.310 nan 0.000 0.459 29 K N 1.740 121.951 120.400 -0.314 0.000 2.044 29 K HA -0.137 4.183 4.320 0.000 0.000 0.210 29 K C 2.462 178.920 176.600 -0.236 0.000 1.049 29 K CA 1.442 57.542 56.287 -0.311 0.000 0.927 29 K CB -0.460 31.814 32.500 -0.376 0.000 0.713 29 K HN 0.355 nan 8.250 nan 0.000 0.443 30 A N 1.554 124.219 122.820 -0.259 0.000 1.877 30 A HA -0.168 4.152 4.320 0.000 0.000 0.216 30 A C 2.202 179.672 177.584 -0.190 0.000 1.186 30 A CA 1.457 53.357 52.037 -0.229 0.000 0.620 30 A CB -0.669 18.147 19.000 -0.306 0.000 0.822 30 A HN 0.197 nan 8.150 nan 0.000 0.443 31 I N -0.307 120.112 120.570 -0.252 0.000 2.142 31 I HA -0.296 3.874 4.170 0.000 0.000 0.240 31 I C 3.033 178.905 176.117 -0.407 0.000 1.078 31 I CA 1.078 62.159 61.300 -0.366 0.000 1.343 31 I CB -0.512 37.044 38.000 -0.740 0.000 1.046 31 I HN 0.379 nan 8.210 nan 0.000 0.405 32 A N 1.061 123.643 122.820 -0.397 0.000 1.859 32 A HA -0.304 4.016 4.320 0.000 0.000 0.217 32 A C 2.452 179.949 177.584 -0.144 0.000 1.198 32 A CA 2.270 54.200 52.037 -0.177 0.000 0.629 32 A CB -0.912 18.080 19.000 -0.013 0.000 0.830 32 A HN 0.392 nan 8.150 nan 0.000 0.446 33 R N -0.460 119.951 120.500 -0.148 0.000 2.133 33 R HA -0.284 4.056 4.340 0.000 0.000 0.245 33 R C 2.130 178.343 176.300 -0.145 0.000 1.137 33 R CA 2.386 58.405 56.100 -0.136 0.000 0.947 33 R CB -0.402 29.803 30.300 -0.158 0.000 0.865 33 R HN 0.521 nan 8.270 nan 0.000 0.437 34 E N 0.914 121.014 120.200 -0.166 0.000 2.058 34 E HA -0.184 4.166 4.350 0.000 0.000 0.194 34 E C 1.930 178.368 176.600 -0.270 0.000 0.997 34 E CA 2.004 58.283 56.400 -0.201 0.000 0.801 34 E CB -0.312 29.290 29.700 -0.163 0.000 0.746 34 E HN 0.688 nan 8.360 nan 0.000 0.450 35 I N -1.763 118.661 120.570 -0.243 0.000 3.059 35 I HA 0.071 4.241 4.170 0.000 0.000 0.270 35 I C 0.999 177.041 176.117 -0.125 0.000 1.238 35 I CA 0.021 61.191 61.300 -0.217 0.000 1.478 35 I CB -0.284 37.630 38.000 -0.144 0.000 1.097 35 I HN -0.142 nan 8.210 nan 0.000 0.455 36 K N 2.419 122.761 120.400 -0.096 0.000 2.453 36 K HA 0.197 4.517 4.320 0.000 0.000 0.280 36 K C 1.056 177.624 176.600 -0.054 0.000 1.045 36 K CA 1.196 57.453 56.287 -0.050 0.000 1.059 36 K CB 0.096 32.577 32.500 -0.031 0.000 0.901 36 K HN 0.579 nan 8.250 nan 0.000 0.475 37 G N 3.336 112.116 108.800 -0.034 0.000 2.259 37 G HA2 -0.237 3.723 3.960 0.000 0.000 0.217 37 G HA3 -0.237 3.723 3.960 0.000 0.000 0.217 37 G C -0.093 174.783 174.900 -0.040 0.000 1.001 37 G CA -0.064 45.016 45.100 -0.034 0.000 0.627 37 G HN 0.597 nan 8.290 nan 0.000 0.501 38 K N 0.628 120.994 120.400 -0.056 0.000 2.118 38 K HA 0.518 4.838 4.320 0.000 0.000 0.240 38 K C 0.289 176.874 176.600 -0.025 0.000 1.035 38 K CA 0.123 56.379 56.287 -0.052 0.000 0.899 38 K CB 0.401 32.851 32.500 -0.084 0.000 1.085 38 K HN 0.067 nan 8.250 nan 0.000 0.498 39 T N 0.603 115.149 114.554 -0.014 0.000 2.910 39 T HA 0.167 4.517 4.350 0.000 0.000 0.293 39 T C 1.270 175.977 174.700 0.012 0.000 1.015 39 T CA -0.028 62.072 62.100 0.001 0.000 1.094 39 T CB 1.362 70.234 68.868 0.007 0.000 0.968 39 T HN 0.640 nan 8.240 nan 0.000 0.521 40 A N 3.553 126.383 122.820 0.017 0.000 1.884 40 A HA -0.074 4.246 4.320 0.000 0.000 0.219 40 A C 2.431 180.041 177.584 0.043 0.000 1.197 40 A CA 2.441 54.497 52.037 0.031 0.000 0.637 40 A CB -1.432 17.585 19.000 0.028 0.000 0.827 40 A HN 0.942 nan 8.150 nan 0.000 0.450 41 G N -0.817 108.007 108.800 0.039 0.000 2.418 41 G HA2 -0.212 3.748 3.960 0.000 0.000 0.217 41 G HA3 -0.212 3.748 3.960 0.000 0.000 0.217 41 G C 1.420 176.352 174.900 0.052 0.000 1.158 41 G CA 1.023 46.151 45.100 0.045 0.000 0.771 41 G HN 0.689 nan 8.290 nan 0.000 0.545 42 E N 0.593 120.819 120.200 0.043 0.000 2.077 42 E HA -0.067 4.283 4.350 0.000 0.000 0.193 42 E C 2.944 179.591 176.600 0.078 0.000 0.989 42 E CA 0.767 57.195 56.400 0.048 0.000 0.800 42 E CB -0.214 29.496 29.700 0.017 0.000 0.746 42 E HN 0.411 nan 8.360 nan 0.000 0.452 43 A N 1.105 123.962 122.820 0.061 0.000 1.908 43 A HA -0.182 4.138 4.320 0.000 0.000 0.218 43 A C 2.537 180.216 177.584 0.159 0.000 1.181 43 A CA 1.533 53.624 52.037 0.091 0.000 0.627 43 A CB -0.794 18.245 19.000 0.065 0.000 0.818 43 A HN 0.120 nan 8.150 nan 0.000 0.445 44 V N 0.924 120.907 119.914 0.115 0.000 2.220 44 V HA -0.290 3.830 4.120 0.000 0.000 0.246 44 V C 2.173 178.329 176.094 0.103 0.000 1.049 44 V CA 2.247 64.610 62.300 0.105 0.000 1.003 44 V CB -1.074 30.795 31.823 0.077 0.000 0.634 44 V HN 0.542 nan 8.190 nan 0.000 0.444 45 D N -0.892 119.565 120.400 0.095 0.000 2.158 45 D HA -0.253 4.387 4.640 0.000 0.000 0.197 45 D C 1.979 178.337 176.300 0.096 0.000 0.995 45 D CA 2.079 56.127 54.000 0.081 0.000 0.846 45 D CB -0.285 40.560 40.800 0.075 0.000 0.941 45 D HN 0.621 nan 8.370 nan 0.000 0.456 46 Y N 1.748 122.058 120.300 0.016 0.000 2.097 46 Y HA -0.195 4.355 4.550 0.000 0.000 0.282 46 Y C 2.329 178.240 175.900 0.017 0.000 1.152 46 Y CA 1.355 59.462 58.100 0.012 0.000 1.136 46 Y CB -0.514 37.945 38.460 -0.002 0.000 0.975 46 Y HN -0.108 nan 8.280 nan 0.000 0.498 47 L N -0.013 121.207 121.223 -0.005 0.000 2.056 47 L HA -0.199 4.141 4.340 0.000 0.000 0.207 47 L C 2.371 179.195 176.870 -0.077 0.000 1.078 47 L CA 1.788 56.579 54.840 -0.081 0.000 0.749 47 L CB -0.674 41.428 42.059 0.073 0.000 0.901 47 L HN 0.255 nan 8.230 nan 0.000 0.433 48 E N 0.368 120.556 120.200 -0.020 0.000 2.118 48 E HA -0.239 4.111 4.350 0.000 0.000 0.195 48 E C 2.261 178.833 176.600 -0.047 0.000 0.992 48 E CA 1.221 57.612 56.400 -0.015 0.000 0.804 48 E CB -0.193 29.512 29.700 0.008 0.000 0.741 48 E HN 0.523 nan 8.360 nan 0.000 0.458 49 A N 0.758 123.531 122.820 -0.079 0.000 1.968 49 A HA -0.085 4.235 4.320 0.000 0.000 0.217 49 A C 2.436 179.954 177.584 -0.111 0.000 1.169 49 A CA 0.803 52.786 52.037 -0.090 0.000 0.638 49 A CB -0.271 18.678 19.000 -0.085 0.000 0.812 49 A HN 0.103 nan 8.150 nan 0.000 0.446 50 V N 0.189 119.995 119.914 -0.179 0.000 2.379 50 V HA -0.224 3.896 4.120 0.000 0.000 0.245 50 V C 2.371 178.459 176.094 -0.009 0.000 1.044 50 V CA 1.861 64.102 62.300 -0.098 0.000 1.036 50 V CB -0.719 30.966 31.823 -0.230 0.000 0.664 50 V HN 0.564 nan 8.190 nan 0.000 0.453 51 I N 0.094 120.641 120.570 -0.037 0.000 2.264 51 I HA -0.230 3.940 4.170 0.000 0.000 0.248 51 I C 2.522 178.609 176.117 -0.050 0.000 1.111 51 I CA 1.523 62.813 61.300 -0.017 0.000 1.382 51 I CB -0.294 37.703 38.000 -0.005 0.000 1.060 51 I HN 0.283 nan 8.210 nan 0.000 0.418 52 E N 0.725 120.884 120.200 -0.068 0.000 2.347 52 E HA -0.036 4.314 4.350 0.000 0.000 0.196 52 E C 1.552 178.053 176.600 -0.166 0.000 1.008 52 E CA 0.899 57.245 56.400 -0.090 0.000 0.852 52 E CB -0.106 29.554 29.700 -0.068 0.000 0.783 52 E HN 0.463 nan 8.360 nan 0.000 0.505 53 G N 0.269 108.932 108.800 -0.227 0.000 2.157 53 G HA2 -0.246 3.714 3.960 0.000 0.000 0.239 53 G HA3 -0.246 3.714 3.960 0.000 0.000 0.239 53 G C 0.556 175.236 174.900 -0.368 0.000 0.982 53 G CA 0.468 45.237 45.100 -0.553 0.000 0.650 53 G HN 0.312 nan 8.290 nan 0.000 0.527 54 D N -0.372 119.953 120.400 -0.126 0.000 2.354 54 D HA 0.195 4.835 4.640 0.000 0.000 0.209 54 D C 1.027 177.358 176.300 0.052 0.000 1.015 54 D CA 0.892 54.869 54.000 -0.038 0.000 0.867 54 D CB 0.478 41.256 40.800 -0.038 0.000 0.933 54 D HN 0.487 nan 8.370 nan 0.000 0.520 55 Q N 0.562 120.419 119.800 0.095 0.000 2.304 55 Q HA 0.330 4.670 4.340 0.000 0.000 0.270 55 Q C -2.708 173.341 176.000 0.081 0.000 1.035 55 Q CA -1.924 53.913 55.803 0.056 0.000 0.781 55 Q CB 3.383 32.027 28.738 -0.156 0.000 1.261 55 Q HN -0.098 nan 8.270 nan 0.000 0.444 56 P HA 0.203 nan 4.420 nan 0.000 0.286 56 P C -0.883 176.297 177.300 -0.200 0.000 1.261 56 P CA -0.422 62.445 63.100 -0.387 0.000 0.821 56 P CB 1.424 32.925 31.700 -0.331 0.000 1.013 57 V N 5.138 124.884 119.914 -0.279 0.000 2.383 57 V HA 0.227 4.347 4.120 0.000 0.000 0.275 57 V C -2.085 174.038 176.094 0.049 0.000 1.036 57 V CA -2.027 60.275 62.300 0.003 0.000 0.889 57 V CB 0.991 32.874 31.823 0.100 0.000 0.985 57 V HN 0.506 nan 8.190 nan 0.000 0.459 58 P HA 0.141 nan 4.420 nan 0.000 0.271 58 P C -0.623 176.852 177.300 0.293 0.000 1.233 58 P CA 0.351 63.540 63.100 0.148 0.000 0.764 58 P CB -0.008 31.715 31.700 0.038 0.000 0.825 59 F N 3.705 123.652 119.950 -0.004 0.000 2.329 59 F HA 0.226 4.753 4.527 0.000 0.000 0.362 59 F C 1.434 177.221 175.800 -0.022 0.000 1.113 59 F CA -0.448 57.545 58.000 -0.011 0.000 1.212 59 F CB 0.727 39.758 39.000 0.052 0.000 1.509 59 F HN 0.259 nan 8.300 nan 0.000 0.546 60 K N 1.085 121.359 120.400 -0.211 0.000 2.211 60 K HA -0.062 4.258 4.320 0.000 0.000 0.201 60 K C 1.729 178.131 176.600 -0.330 0.000 1.052 60 K CA 0.489 56.415 56.287 -0.601 0.000 0.973 60 K CB 0.260 32.130 32.500 -1.049 0.000 0.766 60 K HN 0.537 nan 8.250 nan 0.000 0.466 61 Q N 0.067 119.671 119.800 -0.327 0.000 2.287 61 Q HA -0.008 4.332 4.340 0.000 0.000 0.201 61 Q C 0.221 175.964 176.000 -0.428 0.000 0.946 61 Q CA 0.490 56.042 55.803 -0.419 0.000 0.868 61 Q CB 0.666 29.035 28.738 -0.615 0.000 0.967 61 Q HN 0.354 nan 8.270 nan 0.000 0.516 62 H N 1.699 120.712 119.070 -0.094 0.000 2.508 62 H HA 0.126 4.682 4.556 0.000 0.000 0.224 62 H C -0.289 175.089 175.328 0.083 0.000 1.723 62 H CA -0.048 55.973 56.048 -0.046 0.000 1.251 62 H CB -0.097 29.579 29.762 -0.144 0.000 1.627 62 H HN 0.424 nan 8.280 nan 0.000 0.543 63 N N -0.492 118.335 118.700 0.211 0.000 2.236 63 N HA -0.086 4.654 4.740 0.000 0.000 0.196 63 N C 0.205 175.851 175.510 0.227 0.000 1.114 63 N CA -0.315 52.913 53.050 0.296 0.000 0.859 63 N CB 0.115 38.815 38.487 0.356 0.000 0.982 63 N HN 0.079 nan 8.380 nan 0.000 0.493 64 S N -0.411 115.394 115.700 0.176 0.000 2.546 64 S HA 0.409 4.879 4.470 0.000 0.000 0.290 64 S C 1.439 176.111 174.600 0.120 0.000 1.262 64 S CA -0.007 58.272 58.200 0.131 0.000 1.083 64 S CB 0.135 63.397 63.200 0.103 0.000 0.859 64 S HN 0.706 nan 8.310 nan 0.000 0.495 65 G N 1.713 110.568 108.800 0.092 0.000 2.184 65 G HA2 -0.264 3.696 3.960 0.000 0.000 0.264 65 G HA3 -0.264 3.696 3.960 0.000 0.000 0.264 65 G C 0.120 175.063 174.900 0.070 0.000 0.975 65 G CA 0.048 45.188 45.100 0.067 0.000 0.642 65 G HN 1.117 nan 8.290 nan 0.000 0.536 66 V N 1.117 121.096 119.914 0.109 0.000 2.686 66 V HA 0.596 4.716 4.120 0.000 0.000 0.295 66 V C 1.405 177.541 176.094 0.071 0.000 1.055 66 V CA 0.178 62.533 62.300 0.093 0.000 1.050 66 V CB 1.375 33.281 31.823 0.138 0.000 0.984 66 V HN 0.692 nan 8.190 nan 0.000 0.482 67 G N 1.956 110.771 108.800 0.025 0.000 2.476 67 G HA2 0.350 4.310 3.960 0.000 0.000 0.269 67 G HA3 0.350 4.310 3.960 0.000 0.000 0.269 67 G C -0.380 174.578 174.900 0.097 0.000 1.195 67 G CA -0.480 44.623 45.100 0.006 0.000 0.843 67 G HN 0.838 nan 8.290 nan 0.000 0.545 68 H N 1.139 120.170 119.070 -0.065 0.000 2.764 68 H HA 0.159 4.715 4.556 0.000 0.000 0.341 68 H C -0.120 175.168 175.328 -0.066 0.000 1.072 68 H CA -0.225 55.772 56.048 -0.084 0.000 1.444 68 H CB 0.997 30.701 29.762 -0.097 0.000 1.458 68 H HN 0.061 nan 8.280 nan 0.000 0.572 69 K N 2.071 122.491 120.400 0.032 0.000 2.323 69 K HA 0.079 4.399 4.320 0.000 0.000 0.259 69 K C 0.952 177.552 176.600 0.001 0.000 0.947 69 K CA -0.388 55.902 56.287 0.004 0.000 0.819 69 K CB 1.949 34.413 32.500 -0.061 0.000 1.109 69 K HN 0.719 nan 8.250 nan 0.000 0.429 70 S N 2.646 118.357 115.700 0.018 0.000 2.370 70 S HA -0.188 4.282 4.470 0.000 0.000 0.226 70 S C 1.319 175.926 174.600 0.013 0.000 1.033 70 S CA 1.087 59.295 58.200 0.012 0.000 1.011 70 S CB -0.110 63.101 63.200 0.017 0.000 0.852 70 S HN 0.575 nan 8.310 nan 0.000 0.457 71 K N 0.940 121.355 120.400 0.025 0.000 2.442 71 K HA 0.114 4.434 4.320 0.000 0.000 0.198 71 K C -0.013 176.606 176.600 0.031 0.000 1.042 71 K CA 0.299 56.606 56.287 0.032 0.000 0.958 71 K CB -0.358 32.172 32.500 0.050 0.000 0.766 71 K HN 0.288 nan 8.250 nan 0.000 0.474 72 V N 2.421 122.346 119.914 0.018 0.000 2.572 72 V HA -0.031 4.089 4.120 0.000 0.000 0.291 72 V C -0.144 175.974 176.094 0.039 0.000 1.039 72 V CA -0.166 62.157 62.300 0.038 0.000 1.055 72 V CB 0.939 32.788 31.823 0.044 0.000 0.969 72 V HN 0.128 nan 8.190 nan 0.000 0.482 73 D N 3.049 123.483 120.400 0.057 0.000 2.256 73 D HA 0.572 5.212 4.640 0.000 0.000 0.240 73 D C 0.849 177.194 176.300 0.075 0.000 1.062 73 D CA 0.751 54.779 54.000 0.046 0.000 0.832 73 D CB 1.357 42.177 40.800 0.033 0.000 1.135 73 D HN 0.790 nan 8.370 nan 0.000 0.484 74 G N 3.356 112.197 108.800 0.068 0.000 2.179 74 G HA2 -0.265 3.695 3.960 0.000 0.000 0.260 74 G HA3 -0.265 3.695 3.960 0.000 0.000 0.260 74 G C -0.084 174.950 174.900 0.224 0.000 0.977 74 G CA 0.313 45.477 45.100 0.105 0.000 0.641 74 G HN 0.498 nan 8.290 nan 0.000 0.533 75 W N -0.058 121.200 121.300 -0.070 0.000 3.039 75 W HA 0.442 5.102 4.660 0.000 0.000 0.354 75 W C 0.100 176.530 176.519 -0.149 0.000 1.206 75 W CA 0.326 57.614 57.345 -0.095 0.000 1.134 75 W CB 1.155 30.571 29.460 -0.072 0.000 1.493 75 W HN 0.092 nan 8.180 nan 0.000 0.591 76 D N 1.123 120.905 120.400 -1.031 0.000 2.943 76 D HA 0.212 4.852 4.640 0.000 0.000 0.282 76 D C 0.537 176.539 176.300 -0.497 0.000 1.148 76 D CA 0.259 53.724 54.000 -0.891 0.000 1.006 76 D CB -0.872 39.019 40.800 -1.513 0.000 1.168 76 D HN 0.258 nan 8.370 nan 0.000 0.450 77 A N -0.155 122.462 122.820 -0.338 0.000 2.354 77 A HA 0.659 4.979 4.320 0.000 0.000 0.269 77 A C 0.460 178.122 177.584 0.130 0.000 1.109 77 A CA 0.295 52.365 52.037 0.055 0.000 0.800 77 A CB 0.489 19.608 19.000 0.199 0.000 1.045 77 A HN 0.512 nan 8.150 nan 0.000 0.489 78 G N 0.788 109.516 108.800 -0.120 0.000 2.623 78 G HA2 0.646 4.606 3.960 0.000 0.000 0.290 78 G HA3 0.646 4.606 3.960 0.000 0.000 0.290 78 G C -0.956 173.447 174.900 -0.828 0.000 1.437 78 G CA -0.700 44.157 45.100 -0.404 0.000 0.798 78 G HN 0.816 nan 8.290 nan 0.000 0.488 79 R N -1.700 118.023 120.500 -1.295 0.000 2.844 79 R HA 0.426 4.766 4.340 0.000 0.000 0.264 79 R C -1.503 174.151 176.300 -1.076 0.000 1.077 79 R CA -0.863 54.524 56.100 -1.189 0.000 0.953 79 R CB 1.572 31.187 30.300 -1.140 0.000 1.272 79 R HN 0.505 nan 8.270 nan 0.000 0.447 80 Y N 1.022 121.143 120.300 -0.298 0.000 2.747 80 Y HA 0.269 4.819 4.550 0.000 0.000 0.362 80 Y C -1.934 173.892 175.900 -0.123 0.000 1.026 80 Y CA -2.014 55.978 58.100 -0.180 0.000 1.135 80 Y CB 0.669 39.047 38.460 -0.137 0.000 1.175 80 Y HN 0.148 nan 8.280 nan 0.000 0.643 81 P HA 0.007 nan 4.420 nan 0.000 0.264 81 P C 0.187 177.537 177.300 0.083 0.000 1.537 81 P CA 0.207 63.290 63.100 -0.028 0.000 1.189 81 P CB 0.579 32.137 31.700 -0.237 0.000 1.687 82 E N 2.571 122.831 120.200 0.100 0.000 2.150 82 E HA -0.186 4.164 4.350 0.000 0.000 0.193 82 E C 1.792 178.459 176.600 0.112 0.000 0.985 82 E CA 0.716 57.169 56.400 0.089 0.000 0.814 82 E CB -0.205 29.534 29.700 0.065 0.000 0.752 82 E HN 0.248 nan 8.360 nan 0.000 0.466 83 K N 0.748 121.232 120.400 0.140 0.000 2.001 83 K HA -0.097 4.223 4.320 0.000 0.000 0.208 83 K C 2.278 178.979 176.600 0.168 0.000 1.048 83 K CA 1.308 57.677 56.287 0.137 0.000 0.932 83 K CB -0.317 32.263 32.500 0.134 0.000 0.715 83 K HN 0.215 nan 8.250 nan 0.000 0.437 84 A N 0.670 123.628 122.820 0.230 0.000 1.902 84 A HA -0.147 4.173 4.320 0.000 0.000 0.217 84 A C 2.178 179.992 177.584 0.384 0.000 1.181 84 A CA 2.108 54.331 52.037 0.309 0.000 0.623 84 A CB -0.656 18.555 19.000 0.353 0.000 0.818 84 A HN 0.357 nan 8.150 nan 0.000 0.443 85 S N -0.235 115.610 115.700 0.242 0.000 2.370 85 S HA -0.174 4.296 4.470 0.000 0.000 0.226 85 S C 1.938 176.671 174.600 0.221 0.000 1.033 85 S CA 1.706 60.026 58.200 0.200 0.000 1.011 85 S CB -0.246 63.003 63.200 0.082 0.000 0.852 85 S HN 0.636 nan 8.310 nan 0.000 0.457 86 K N 1.289 121.787 120.400 0.162 0.000 2.057 86 K HA -0.013 4.307 4.320 0.000 0.000 0.207 86 K C 2.391 179.065 176.600 0.123 0.000 1.049 86 K CA 1.192 57.551 56.287 0.120 0.000 0.931 86 K CB -0.316 32.236 32.500 0.087 0.000 0.714 86 K HN 0.341 nan 8.250 nan 0.000 0.440 87 A N 0.576 123.477 122.820 0.135 0.000 1.933 87 A HA -0.125 4.195 4.320 0.000 0.000 0.218 87 A C 1.865 179.451 177.584 0.002 0.000 1.175 87 A CA 1.190 53.257 52.037 0.049 0.000 0.628 87 A CB -0.602 18.407 19.000 0.015 0.000 0.814 87 A HN 0.197 nan 8.150 nan 0.000 0.444 88 F N -0.122 119.858 119.950 0.050 0.000 2.325 88 F HA -0.007 4.520 4.527 0.000 0.000 0.299 88 F C 2.029 177.857 175.800 0.047 0.000 1.090 88 F CA 0.920 58.949 58.000 0.049 0.000 1.392 88 F CB -0.211 38.825 39.000 0.059 0.000 1.053 88 F HN 0.102 nan 8.300 nan 0.000 0.521 89 L N -0.566 120.782 121.223 0.208 0.000 2.093 89 L HA -0.219 4.121 4.340 0.000 0.000 0.208 89 L C 2.069 178.988 176.870 0.082 0.000 1.085 89 L CA 1.118 56.037 54.840 0.132 0.000 0.755 89 L CB -0.608 41.513 42.059 0.104 0.000 0.904 89 L HN 0.063 nan 8.230 nan 0.000 0.435 90 D N 0.092 120.525 120.400 0.055 0.000 2.084 90 D HA -0.195 4.445 4.640 0.000 0.000 0.194 90 D C 2.071 178.379 176.300 0.013 0.000 0.990 90 D CA 1.115 55.130 54.000 0.024 0.000 0.826 90 D CB -0.213 40.588 40.800 0.002 0.000 0.971 90 D HN 0.112 nan 8.370 nan 0.000 0.453 91 L N 0.923 122.138 121.223 -0.012 0.000 2.013 91 L HA -0.179 4.161 4.340 0.000 0.000 0.212 91 L C 2.275 179.161 176.870 0.028 0.000 1.073 91 L CA 1.531 56.358 54.840 -0.023 0.000 0.753 91 L CB -0.739 41.261 42.059 -0.098 0.000 0.890 91 L HN 0.025 nan 8.230 nan 0.000 0.432 92 L N -0.631 120.630 121.223 0.063 0.000 2.083 92 L HA -0.205 4.135 4.340 0.000 0.000 0.209 92 L C 2.607 179.509 176.870 0.053 0.000 1.083 92 L CA 1.683 56.566 54.840 0.071 0.000 0.752 92 L CB -0.627 41.492 42.059 0.099 0.000 0.899 92 L HN 0.476 nan 8.230 nan 0.000 0.433 93 E N 0.367 120.596 120.200 0.049 0.000 2.150 93 E HA -0.258 4.092 4.350 0.000 0.000 0.193 93 E C 1.861 178.481 176.600 0.034 0.000 0.985 93 E CA 1.449 57.874 56.400 0.040 0.000 0.814 93 E CB 0.072 29.793 29.700 0.036 0.000 0.752 93 E HN 0.477 nan 8.360 nan 0.000 0.466 94 N N 0.095 118.813 118.700 0.029 0.000 2.148 94 N HA -0.099 4.641 4.740 0.000 0.000 0.186 94 N C 1.796 177.328 175.510 0.036 0.000 1.031 94 N CA 1.721 54.787 53.050 0.027 0.000 0.848 94 N CB -0.222 38.278 38.487 0.021 0.000 1.005 94 N HN 0.195 nan 8.380 nan 0.000 0.427 95 A N 0.285 123.126 122.820 0.036 0.000 1.873 95 A HA -0.141 4.179 4.320 0.000 0.000 0.218 95 A C 2.380 179.984 177.584 0.033 0.000 1.193 95 A CA 1.950 54.005 52.037 0.031 0.000 0.629 95 A CB -1.165 17.850 19.000 0.026 0.000 0.826 95 A HN 0.217 nan 8.150 nan 0.000 0.447 96 V N -0.085 119.852 119.914 0.039 0.000 2.343 96 V HA -0.177 3.943 4.120 0.000 0.000 0.247 96 V C 2.811 178.945 176.094 0.067 0.000 1.051 96 V CA 1.900 64.230 62.300 0.049 0.000 1.036 96 V CB -1.575 30.277 31.823 0.048 0.000 0.654 96 V HN 0.647 nan 8.190 nan 0.000 0.451 97 G N 0.406 109.240 108.800 0.057 0.000 2.514 97 G HA2 -0.334 3.626 3.960 0.000 0.000 0.217 97 G HA3 -0.334 3.626 3.960 0.000 0.000 0.217 97 G C 1.342 176.300 174.900 0.097 0.000 1.198 97 G CA 1.369 46.505 45.100 0.060 0.000 0.780 97 G HN 0.631 nan 8.290 nan 0.000 0.565 98 N N 1.095 119.851 118.700 0.094 0.000 2.104 98 N HA -0.079 4.661 4.740 0.000 0.000 0.190 98 N C 2.521 178.141 175.510 0.183 0.000 1.024 98 N CA 1.015 54.147 53.050 0.136 0.000 0.853 98 N CB -0.211 38.332 38.487 0.093 0.000 1.008 98 N HN 0.385 nan 8.380 nan 0.000 0.424 99 A N 1.585 124.491 122.820 0.143 0.000 1.883 99 A HA -0.207 4.113 4.320 0.000 0.000 0.217 99 A C 1.754 179.531 177.584 0.321 0.000 1.186 99 A CA 1.714 53.873 52.037 0.203 0.000 0.624 99 A CB -0.424 18.619 19.000 0.073 0.000 0.822 99 A HN 0.175 nan 8.150 nan 0.000 0.444 100 D N -1.500 119.026 120.400 0.211 0.000 2.117 100 D HA -0.151 4.489 4.640 0.000 0.000 0.198 100 D C 1.773 178.178 176.300 0.175 0.000 0.982 100 D CA 1.745 55.850 54.000 0.175 0.000 0.828 100 D CB -0.553 40.323 40.800 0.126 0.000 0.967 100 D HN 0.649 nan 8.370 nan 0.000 0.464 101 H N 1.265 120.382 119.070 0.080 0.000 2.422 101 H HA -0.035 4.521 4.556 0.000 0.000 0.298 101 H C 1.740 177.096 175.328 0.046 0.000 1.098 101 H CA 1.526 57.605 56.048 0.053 0.000 1.315 101 H CB 0.012 29.805 29.762 0.051 0.000 1.382 101 H HN 0.155 nan 8.280 nan 0.000 0.523 102 Q N -1.259 118.579 119.800 0.064 0.000 2.435 102 Q HA 0.100 4.440 4.340 0.000 0.000 0.207 102 Q C 0.930 176.803 176.000 -0.212 0.000 0.956 102 Q CA 0.597 56.382 55.803 -0.031 0.000 0.917 102 Q CB 0.660 29.546 28.738 0.247 0.000 0.997 102 Q HN 0.714 nan 8.270 nan 0.000 0.497 103 G N -0.261 108.451 108.800 -0.146 0.000 2.154 103 G HA2 -0.199 3.761 3.960 0.000 0.000 0.186 103 G HA3 -0.199 3.761 3.960 0.000 0.000 0.186 103 G C -0.233 174.493 174.900 -0.290 0.000 1.000 103 G CA -0.559 44.398 45.100 -0.239 0.000 0.664 103 G HN 0.180 nan 8.290 nan 0.000 0.513 104 F N 0.199 120.151 119.950 0.004 0.000 2.410 104 F HA 0.628 5.155 4.527 0.000 0.000 0.324 104 F C 0.658 176.466 175.800 0.015 0.000 1.093 104 F CA -0.645 57.359 58.000 0.007 0.000 1.028 104 F CB 0.961 39.966 39.000 0.008 0.000 1.309 104 F HN -0.050 nan 8.300 nan 0.000 0.499 105 D N 0.278 120.827 120.400 0.248 0.000 2.557 105 D HA 0.235 4.875 4.640 0.000 0.000 0.236 105 D C 1.164 177.536 176.300 0.120 0.000 1.154 105 D CA -0.049 54.033 54.000 0.137 0.000 0.985 105 D CB 0.480 41.338 40.800 0.097 0.000 1.010 105 D HN 0.581 nan 8.370 nan 0.000 0.516 106 G N 2.129 111.000 108.800 0.118 0.000 2.599 106 G HA2 -0.360 3.600 3.960 0.000 0.000 0.219 106 G HA3 -0.360 3.600 3.960 0.000 0.000 0.219 106 G C 1.280 176.207 174.900 0.045 0.000 1.193 106 G CA 0.731 45.874 45.100 0.071 0.000 0.778 106 G HN 0.536 nan 8.290 nan 0.000 0.589 107 E N 0.507 120.737 120.200 0.049 0.000 2.171 107 E HA -0.079 4.271 4.350 0.000 0.000 0.197 107 E C 2.305 178.925 176.600 0.034 0.000 0.997 107 E CA 0.797 57.221 56.400 0.041 0.000 0.810 107 E CB -0.160 29.564 29.700 0.041 0.000 0.738 107 E HN 0.435 nan 8.360 nan 0.000 0.467 108 A N 0.562 123.405 122.820 0.038 0.000 2.640 108 A HA 0.199 4.519 4.320 0.000 0.000 0.282 108 A C 0.366 177.965 177.584 0.024 0.000 1.357 108 A CA -0.104 51.952 52.037 0.031 0.000 0.946 108 A CB -0.063 18.958 19.000 0.036 0.000 1.065 108 A HN 0.046 nan 8.150 nan 0.000 0.541 109 M N 0.756 120.363 119.600 0.011 0.000 2.363 109 M HA 0.254 4.734 4.480 0.000 0.000 0.343 109 M C -0.457 175.832 176.300 -0.017 0.000 1.165 109 M CA -0.135 55.156 55.300 -0.015 0.000 1.046 109 M CB 1.761 34.328 32.600 -0.055 0.000 1.648 109 M HN 0.176 nan 8.290 nan 0.000 0.452 110 T N 3.591 118.131 114.554 -0.023 0.000 2.851 110 T HA 0.342 4.692 4.350 0.000 0.000 0.298 110 T C 0.500 175.188 174.700 -0.019 0.000 0.977 110 T CA -0.300 61.789 62.100 -0.018 0.000 1.126 110 T CB 0.112 68.971 68.868 -0.015 0.000 0.916 110 T HN 0.457 nan 8.240 nan 0.000 0.529 111 I N 4.054 124.619 120.570 -0.009 0.000 2.455 111 I HA 0.046 4.216 4.170 0.000 0.000 0.303 111 I C 1.796 177.923 176.117 0.017 0.000 1.180 111 I CA -0.035 61.267 61.300 0.003 0.000 1.469 111 I CB 0.100 38.104 38.000 0.007 0.000 1.480 111 I HN 0.727 nan 8.210 nan 0.000 0.669 112 K N 5.033 125.447 120.400 0.023 0.000 2.026 112 K HA -0.126 4.194 4.320 0.000 0.000 0.208 112 K C 0.661 177.340 176.600 0.132 0.000 1.048 112 K CA 1.353 57.669 56.287 0.048 0.000 0.929 112 K CB 0.221 32.738 32.500 0.027 0.000 0.713 112 K HN 0.592 nan 8.250 nan 0.000 0.439 113 H N -1.014 118.063 119.070 0.013 0.000 2.947 113 H HA 0.322 4.878 4.556 0.000 0.000 0.354 113 H C -2.159 173.215 175.328 0.076 0.000 1.085 113 H CA -0.779 55.294 56.048 0.041 0.000 1.253 113 H CB 2.069 31.862 29.762 0.051 0.000 1.757 113 H HN -0.030 nan 8.280 nan 0.000 0.523 114 V N 4.687 124.423 119.914 -0.296 0.000 2.577 114 V HA 0.747 4.867 4.120 0.000 0.000 0.294 114 V C -1.589 174.379 176.094 -0.210 0.000 1.052 114 V CA 0.154 62.323 62.300 -0.219 0.000 0.891 114 V CB 0.848 32.675 31.823 0.007 0.000 1.017 114 V HN 0.920 nan 8.190 nan 0.000 0.436 115 A N 5.345 128.032 122.820 -0.221 0.000 2.498 115 A HA 1.057 5.377 4.320 0.000 0.000 0.298 115 A C -0.426 177.146 177.584 -0.021 0.000 1.075 115 A CA -0.179 51.798 52.037 -0.100 0.000 0.714 115 A CB 2.112 21.085 19.000 -0.045 0.000 1.299 115 A HN 2.074 nan 8.150 nan 0.000 0.407 116 A N 0.784 123.544 122.820 -0.101 0.000 2.355 116 A HA 0.839 5.159 4.320 0.000 0.000 0.324 116 A C -1.027 176.524 177.584 -0.055 0.000 1.117 116 A CA -0.440 51.644 52.037 0.077 0.000 0.785 116 A CB 0.759 19.892 19.000 0.223 0.000 1.254 116 A HN 0.997 nan 8.150 nan 0.000 0.453 117 H N 0.093 119.330 119.070 0.278 0.000 2.771 117 H HA 0.424 4.980 4.556 0.000 0.000 0.361 117 H C -0.587 174.537 175.328 -0.339 0.000 1.108 117 H CA -0.669 55.420 56.048 0.068 0.000 1.201 117 H CB 1.752 31.511 29.762 -0.005 0.000 1.681 117 H HN 0.619 nan 8.280 nan 0.000 0.534 118 K N 2.884 122.804 120.400 -0.800 0.000 2.142 118 K HA 0.114 4.434 4.320 0.000 0.000 0.250 118 K C 0.614 177.002 176.600 -0.354 0.000 1.148 118 K CA -0.072 55.701 56.287 -0.857 0.000 1.040 118 K CB 0.074 31.855 32.500 -1.199 0.000 1.569 118 K HN 0.487 nan 8.250 nan 0.000 0.361 119 V N 2.592 122.380 119.914 -0.211 0.000 2.828 119 V HA -0.088 4.032 4.120 0.000 0.000 0.260 119 V C 0.762 176.783 176.094 -0.121 0.000 1.101 119 V CA 1.990 64.211 62.300 -0.132 0.000 1.123 119 V CB -0.430 31.332 31.823 -0.100 0.000 0.704 119 V HN 0.987 nan 8.190 nan 0.000 0.493 120 G N -1.038 107.677 108.800 -0.142 0.000 2.327 120 G HA2 0.358 4.318 3.960 0.000 0.000 0.291 120 G HA3 0.358 4.318 3.960 0.000 0.000 0.291 120 G C -1.331 173.505 174.900 -0.107 0.000 1.290 120 G CA -0.058 44.977 45.100 -0.107 0.000 0.857 120 G HN 0.247 nan 8.290 nan 0.000 0.520 121 E N -0.284 119.871 120.200 -0.076 0.000 2.291 121 E HA 0.414 4.764 4.350 0.000 0.000 0.276 121 E C -0.755 175.820 176.600 -0.042 0.000 0.896 121 E CA -0.551 55.810 56.400 -0.065 0.000 0.774 121 E CB 1.767 31.427 29.700 -0.066 0.000 1.227 121 E HN 0.614 nan 8.360 nan 0.000 0.413 122 Q N 4.210 123.990 119.800 -0.033 0.000 2.293 122 Q HA 0.121 4.461 4.340 0.000 0.000 0.263 122 Q C -0.612 175.386 176.000 -0.003 0.000 1.002 122 Q CA -0.187 55.607 55.803 -0.015 0.000 0.910 122 Q CB 0.874 29.607 28.738 -0.008 0.000 1.185 122 Q HN 0.497 nan 8.270 nan 0.000 0.401 123 Q N 2.051 121.855 119.800 0.007 0.000 2.306 123 Q HA 0.592 4.932 4.340 0.000 0.000 0.241 123 Q C -0.239 175.791 176.000 0.050 0.000 0.948 123 Q CA -0.250 55.567 55.803 0.023 0.000 0.886 123 Q CB 1.547 30.296 28.738 0.018 0.000 1.227 123 Q HN 0.796 nan 8.270 nan 0.000 0.457 124 G N 0.725 109.576 108.800 0.084 0.000 2.692 124 G HA2 0.599 4.559 3.960 0.000 0.000 0.291 124 G HA3 0.599 4.559 3.960 0.000 0.000 0.291 124 G C -1.626 173.365 174.900 0.152 0.000 1.423 124 G CA -0.622 44.554 45.100 0.126 0.000 0.843 124 G HN 0.343 nan 8.290 nan 0.000 0.486 125 R N -0.518 120.054 120.500 0.120 0.000 2.750 125 R HA 0.733 5.073 4.340 0.000 0.000 0.281 125 R C -1.042 175.267 176.300 0.015 0.000 0.972 125 R CA -0.907 55.247 56.100 0.090 0.000 0.912 125 R CB 1.924 32.247 30.300 0.039 0.000 1.187 125 R HN 0.536 nan 8.270 nan 0.000 0.464 126 K N 3.458 123.853 120.400 -0.010 0.000 2.507 126 K HA 0.549 4.869 4.320 0.000 0.000 0.252 126 K C -2.775 173.749 176.600 -0.128 0.000 0.943 126 K CA -2.161 54.003 56.287 -0.206 0.000 0.808 126 K CB 1.745 33.979 32.500 -0.443 0.000 1.142 126 K HN 0.277 nan 8.250 nan 0.000 0.426 127 P HA 0.215 nan 4.420 nan 0.000 0.268 127 P C -0.770 176.480 177.300 -0.083 0.000 1.205 127 P CA -0.306 62.741 63.100 -0.088 0.000 0.771 127 P CB 0.673 32.319 31.700 -0.090 0.000 0.858 128 R N 1.294 121.767 120.500 -0.044 0.000 2.950 128 R HA 0.768 5.108 4.340 0.000 0.000 0.253 128 R C -0.211 176.077 176.300 -0.020 0.000 1.168 128 R CA -1.232 54.852 56.100 -0.027 0.000 1.014 128 R CB 0.500 30.798 30.300 -0.002 0.000 1.228 128 R HN 0.454 nan 8.270 nan 0.000 0.487 129 A N 0.947 123.760 122.820 -0.011 0.000 2.366 129 A HA 0.348 4.668 4.320 0.000 0.000 0.250 129 A C 0.513 178.094 177.584 -0.004 0.000 1.099 129 A CA -0.075 51.958 52.037 -0.008 0.000 0.794 129 A CB -0.082 18.916 19.000 -0.003 0.000 1.056 129 A HN 0.800 nan 8.150 nan 0.000 0.499 130 M N -1.118 118.479 119.600 -0.004 0.000 2.682 130 M HA -0.215 4.265 4.480 0.000 0.000 0.196 130 M C 0.940 177.238 176.300 -0.003 0.000 0.542 130 M CA 1.348 56.646 55.300 -0.002 0.000 0.593 130 M CB -2.885 29.716 32.600 0.001 0.000 2.183 130 M HN 2.432 nan 8.290 nan 0.000 0.663 131 G N 0.808 109.604 108.800 -0.007 0.000 2.221 131 G HA2 -0.294 3.666 3.960 0.000 0.000 0.265 131 G HA3 -0.294 3.666 3.960 0.000 0.000 0.265 131 G C 0.068 174.965 174.900 -0.005 0.000 1.041 131 G CA 0.823 45.919 45.100 -0.007 0.000 0.807 131 G HN 0.907 nan 8.290 nan 0.000 0.502 132 R N -0.337 120.160 120.500 -0.004 0.000 2.854 132 R HA 0.836 5.176 4.340 0.000 0.000 0.271 132 R C -0.578 175.721 176.300 -0.001 0.000 0.996 132 R CA -0.174 55.926 56.100 0.001 0.000 0.961 132 R CB 1.724 32.028 30.300 0.007 0.000 1.182 132 R HN 0.922 nan 8.270 nan 0.000 0.479 133 A N 1.769 124.592 122.820 0.006 0.000 2.381 133 A HA 0.488 4.808 4.320 0.000 0.000 0.299 133 A C -0.964 176.639 177.584 0.031 0.000 1.049 133 A CA -0.687 51.354 52.037 0.008 0.000 0.715 133 A CB 1.567 20.566 19.000 -0.000 0.000 1.222 133 A HN 0.842 nan 8.150 nan 0.000 0.428 134 S N 1.326 117.058 115.700 0.053 0.000 2.718 134 S HA 0.855 5.325 4.470 0.000 0.000 0.300 134 S C 0.430 175.108 174.600 0.130 0.000 1.117 134 S CA -0.137 58.115 58.200 0.086 0.000 1.002 134 S CB 1.506 64.769 63.200 0.105 0.000 1.092 134 S HN 1.991 nan 8.310 nan 0.000 0.542 135 A N 0.867 123.764 122.820 0.128 0.000 2.466 135 A HA 0.414 4.734 4.320 0.000 0.000 0.238 135 A C -0.370 177.381 177.584 0.278 0.000 1.074 135 A CA -0.393 51.733 52.037 0.149 0.000 0.774 135 A CB -0.066 18.983 19.000 0.082 0.000 1.015 135 A HN 0.980 nan 8.150 nan 0.000 0.498 136 W N 3.641 124.939 121.300 -0.003 0.000 1.752 136 W HA 0.179 4.839 4.660 0.000 0.000 0.308 136 W C -1.237 175.279 176.519 -0.006 0.000 0.978 136 W CA -0.702 56.641 57.345 -0.003 0.000 1.401 136 W CB 0.550 30.009 29.460 -0.001 0.000 1.522 136 W HN 0.850 nan 8.180 nan 0.000 0.359 137 N N 1.674 120.361 118.700 -0.022 0.000 2.482 137 N HA 0.397 5.137 4.740 0.000 0.000 0.279 137 N C -0.225 175.223 175.510 -0.104 0.000 1.182 137 N CA -0.142 52.888 53.050 -0.032 0.000 0.969 137 N CB 1.906 40.378 38.487 -0.025 0.000 1.201 137 N HN 0.128 nan 8.380 nan 0.000 0.523 138 S N -0.684 114.980 115.700 -0.061 0.000 2.500 138 S HA 0.598 5.068 4.470 0.000 0.000 0.301 138 S C -2.978 171.584 174.600 -0.064 0.000 1.092 138 S CA -1.479 56.678 58.200 -0.072 0.000 1.030 138 S CB 2.095 65.272 63.200 -0.039 0.000 1.031 138 S HN 0.197 nan 8.310 nan 0.000 0.483 139 P HA 0.305 nan 4.420 nan 0.000 0.274 139 P C -1.037 176.226 177.300 -0.061 0.000 1.231 139 P CA -0.359 62.697 63.100 -0.073 0.000 0.790 139 P CB 0.333 31.999 31.700 -0.057 0.000 0.951 140 Q N 0.701 120.451 119.800 -0.084 0.000 2.333 140 Q HA 0.519 4.859 4.340 0.000 0.000 0.268 140 Q C -1.155 174.790 176.000 -0.091 0.000 1.007 140 Q CA -0.819 54.942 55.803 -0.071 0.000 0.810 140 Q CB 1.861 30.557 28.738 -0.070 0.000 1.264 140 Q HN 0.164 nan 8.270 nan 0.000 0.452 141 V N 1.882 121.768 119.914 -0.046 0.000 2.628 141 V HA 0.442 4.562 4.120 0.000 0.000 0.306 141 V C -0.770 175.310 176.094 -0.023 0.000 1.045 141 V CA -0.789 61.499 62.300 -0.020 0.000 0.905 141 V CB 2.173 34.050 31.823 0.091 0.000 0.997 141 V HN 0.695 nan 8.190 nan 0.000 0.436 142 D N 1.420 121.819 120.400 -0.001 0.000 2.342 142 D HA 0.729 5.369 4.640 0.000 0.000 0.243 142 D C -1.182 175.149 176.300 0.052 0.000 1.019 142 D CA -0.038 53.954 54.000 -0.013 0.000 0.864 142 D CB 2.255 43.031 40.800 -0.040 0.000 1.315 142 D HN 0.494 nan 8.370 nan 0.000 0.468 143 V N 1.470 121.374 119.914 -0.016 0.000 2.817 143 V HA 0.435 4.555 4.120 0.000 0.000 0.303 143 V C -1.559 174.515 176.094 -0.033 0.000 1.151 143 V CA -0.667 61.633 62.300 0.001 0.000 0.929 143 V CB 1.800 33.544 31.823 -0.132 0.000 1.030 143 V HN 0.632 nan 8.190 nan 0.000 0.427 144 E N 5.921 126.135 120.200 0.023 0.000 2.214 144 E HA 0.738 5.088 4.350 0.000 0.000 0.274 144 E C -1.390 175.247 176.600 0.062 0.000 0.977 144 E CA -0.960 55.475 56.400 0.059 0.000 0.827 144 E CB 2.722 32.480 29.700 0.097 0.000 1.130 144 E HN 0.572 nan 8.360 nan 0.000 0.394 145 L N 2.529 123.843 121.223 0.153 0.000 2.455 145 L HA 0.513 4.853 4.340 0.000 0.000 0.264 145 L C -1.737 175.185 176.870 0.086 0.000 0.968 145 L CA -0.578 54.309 54.840 0.079 0.000 0.827 145 L CB 1.922 44.019 42.059 0.063 0.000 1.317 145 L HN 0.714 nan 8.230 nan 0.000 0.407 146 I N 6.089 126.688 120.570 0.049 0.000 2.476 146 I HA 0.351 4.521 4.170 0.000 0.000 0.281 146 I C -0.920 175.181 176.117 -0.027 0.000 1.040 146 I CA -0.476 60.824 61.300 -0.000 0.000 1.094 146 I CB 1.519 39.545 38.000 0.043 0.000 1.219 146 I HN 0.410 nan 8.210 nan 0.000 0.450 147 L N 5.896 127.071 121.223 -0.081 0.000 2.312 147 L HA 0.504 4.844 4.340 0.000 0.000 0.281 147 L C 0.117 176.883 176.870 -0.174 0.000 1.070 147 L CA -0.118 54.657 54.840 -0.107 0.000 0.805 147 L CB 1.336 43.321 42.059 -0.123 0.000 1.174 147 L HN 0.627 nan 8.230 nan 0.000 0.434 148 E N 2.018 122.138 120.200 -0.133 0.000 2.336 148 E HA 0.309 4.659 4.350 0.000 0.000 0.267 148 E C -1.167 175.370 176.600 -0.105 0.000 0.906 148 E CA -0.770 55.547 56.400 -0.139 0.000 0.781 148 E CB 1.870 31.526 29.700 -0.074 0.000 1.261 148 E HN 0.522 nan 8.360 nan 0.000 0.436 149 E N 3.392 123.546 120.200 -0.075 0.000 2.289 149 E HA 0.193 4.543 4.350 0.000 0.000 0.278 149 E C -1.808 174.800 176.600 0.014 0.000 1.032 149 E CA -1.595 54.810 56.400 0.007 0.000 0.854 149 E CB 0.847 30.607 29.700 0.100 0.000 1.046 149 E HN 0.387 nan 8.360 nan 0.000 0.409 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 63.108 63.100 0.014 0.000 0.800 150 P CB 0.000 31.709 31.700 0.016 0.000 0.726