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 1a8m_1_A DATA FIRST_RESID 6 DATA SEQUENCE RTPSDKPVAH VVANPQAEGQ LQWLNDRANA LLANGVELRD NQLVVPSEGL DATA SEQUENCE YLIYSQVLFK GQGCPSTHVL LTHTISRIAV SYQTKVNLLS AIKSPCQRET DATA SEQUENCE PEGAEAKPWY EPIYLGGVFQ LEKGDRLSAE INRPDYLDFA ESGQVYFGII DATA SEQUENCE AL 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.293 176.300 -0.012 0.000 0.893 6 R CA 0.000 56.094 56.100 -0.009 0.000 0.921 6 R CB 0.000 30.294 30.300 -0.011 0.000 0.687 7 T N 1.966 116.514 114.554 -0.011 0.000 3.578 7 T HA 0.371 4.721 4.350 0.000 0.000 0.343 7 T C -2.504 172.189 174.700 -0.012 0.000 1.126 7 T CA -0.797 61.295 62.100 -0.013 0.000 1.092 7 T CB 1.699 70.561 68.868 -0.010 0.000 1.160 7 T HN 0.603 nan 8.240 nan 0.000 0.469 8 P HA 0.615 nan 4.420 nan 0.000 0.286 8 P C -0.404 176.889 177.300 -0.011 0.000 1.293 8 P CA -0.260 62.832 63.100 -0.014 0.000 0.770 8 P CB 0.307 31.997 31.700 -0.017 0.000 1.206 9 S N -0.625 115.068 115.700 -0.012 0.000 3.525 9 S HA -0.167 4.303 4.470 0.000 0.000 0.855 9 S C 0.907 175.501 174.600 -0.010 0.000 1.234 9 S CA 0.623 58.815 58.200 -0.013 0.000 0.819 9 S CB -0.460 62.731 63.200 -0.016 0.000 0.530 9 S HN 0.775 nan 8.310 nan 0.000 0.289 10 D N 1.408 121.801 120.400 -0.012 0.000 2.117 10 D HA -0.054 4.586 4.640 0.000 0.000 0.197 10 D C 0.627 176.921 176.300 -0.010 0.000 0.987 10 D CA 1.295 55.289 54.000 -0.010 0.000 0.829 10 D CB 0.076 40.868 40.800 -0.013 0.000 0.961 10 D HN 0.268 nan 8.370 nan 0.000 0.460 11 K N 1.998 122.386 120.400 -0.021 0.000 2.451 11 K HA 0.131 4.451 4.320 0.000 0.000 0.280 11 K C -2.182 174.415 176.600 -0.004 0.000 1.020 11 K CA -1.716 54.553 56.287 -0.029 0.000 1.008 11 K CB 0.214 32.673 32.500 -0.070 0.000 0.917 11 K HN 0.229 nan 8.250 nan 0.000 0.478 12 P HA 0.008 nan 4.420 nan 0.000 0.267 12 P C -0.347 177.015 177.300 0.104 0.000 1.205 12 P CA -0.157 62.985 63.100 0.071 0.000 0.765 12 P CB 0.627 32.398 31.700 0.118 0.000 0.828 13 V N -0.534 119.427 119.914 0.078 0.000 3.165 13 V HA 1.010 5.130 4.120 0.000 0.000 0.309 13 V C -0.920 175.198 176.094 0.040 0.000 1.267 13 V CA -1.248 61.103 62.300 0.086 0.000 1.067 13 V CB 1.476 33.342 31.823 0.072 0.000 1.082 13 V HN 0.807 nan 8.190 nan 0.000 0.451 14 A N 0.059 122.892 122.820 0.022 0.000 2.601 14 A HA 0.889 5.209 4.320 0.000 0.000 0.291 14 A C -1.173 176.408 177.584 -0.005 0.000 1.075 14 A CA 0.029 52.042 52.037 -0.041 0.000 0.671 14 A CB 1.449 20.358 19.000 -0.153 0.000 1.277 14 A HN 2.294 nan 8.150 nan 0.000 0.417 15 H N -0.224 118.753 119.070 -0.156 0.000 3.291 15 H HA 0.439 4.995 4.556 0.000 0.000 0.376 15 H C -0.568 174.685 175.328 -0.125 0.000 1.598 15 H CA 0.014 55.983 56.048 -0.132 0.000 1.599 15 H CB 0.189 29.958 29.762 0.012 0.000 2.255 15 H HN 1.088 nan 8.280 nan 0.000 0.686 16 V N 1.320 121.060 119.914 -0.291 0.000 3.653 16 V HA 0.747 4.867 4.120 0.000 0.000 0.282 16 V C 0.136 176.151 176.094 -0.131 0.000 0.993 16 V CA -0.036 62.172 62.300 -0.153 0.000 0.986 16 V CB 1.308 33.042 31.823 -0.149 0.000 1.249 16 V HN 0.418 nan 8.190 nan 0.000 0.423 17 V N -1.250 118.749 119.914 0.141 0.000 3.147 17 V HA 0.793 4.913 4.120 0.000 0.000 0.299 17 V C 0.045 176.471 176.094 0.553 0.000 1.302 17 V CA -0.235 62.254 62.300 0.316 0.000 1.015 17 V CB 1.555 33.520 31.823 0.237 0.000 1.086 17 V HN 1.855 nan 8.190 nan 0.000 0.437 18 A N 3.587 126.785 122.820 0.630 0.000 2.483 18 A HA 0.457 4.777 4.320 0.000 0.000 0.238 18 A C 0.150 177.822 177.584 0.147 0.000 1.070 18 A CA 0.354 52.622 52.037 0.386 0.000 0.770 18 A CB -0.127 19.148 19.000 0.459 0.000 1.008 18 A HN 1.127 nan 8.150 nan 0.000 0.497 19 N N 1.643 120.321 118.700 -0.037 0.000 2.426 19 N HA 0.382 5.122 4.740 0.000 0.000 0.257 19 N C -2.591 172.609 175.510 -0.516 0.000 1.002 19 N CA -2.256 50.692 53.050 -0.170 0.000 0.942 19 N CB 1.123 39.540 38.487 -0.117 0.000 1.112 19 N HN 0.163 nan 8.380 nan 0.000 0.499 20 P HA 0.099 nan 4.420 nan 0.000 0.254 20 P C -0.155 176.846 177.300 -0.497 0.000 1.631 20 P CA 0.351 62.927 63.100 -0.874 0.000 0.861 20 P CB 0.386 31.844 31.700 -0.402 0.000 1.663 21 Q N -0.342 119.221 119.800 -0.394 0.000 2.279 21 Q HA 0.269 4.609 4.340 0.000 0.000 0.261 21 Q C 0.519 176.415 176.000 -0.173 0.000 0.796 21 Q CA 0.108 55.783 55.803 -0.214 0.000 0.971 21 Q CB -0.200 28.456 28.738 -0.138 0.000 1.179 21 Q HN 0.029 nan 8.270 nan 0.000 0.505 22 A N 1.903 124.604 122.820 -0.198 0.000 2.491 22 A HA 0.174 4.494 4.320 0.000 0.000 0.261 22 A C -0.546 176.996 177.584 -0.069 0.000 1.101 22 A CA -0.047 51.922 52.037 -0.115 0.000 0.772 22 A CB -0.119 18.817 19.000 -0.106 0.000 1.043 22 A HN 0.380 nan 8.150 nan 0.000 0.501 23 E N 1.948 122.124 120.200 -0.041 0.000 2.029 23 E HA 0.362 4.713 4.350 0.000 0.000 0.276 23 E C 0.859 177.460 176.600 0.001 0.000 1.163 23 E CA 0.662 57.055 56.400 -0.011 0.000 0.909 23 E CB 0.296 29.985 29.700 -0.018 0.000 1.046 23 E HN 1.186 nan 8.360 nan 0.000 0.406 24 G N 4.075 112.894 108.800 0.032 0.000 2.326 24 G HA2 -0.279 3.681 3.960 0.000 0.000 0.286 24 G HA3 -0.279 3.681 3.960 0.000 0.000 0.286 24 G C -0.235 174.670 174.900 0.007 0.000 1.096 24 G CA 0.599 45.711 45.100 0.020 0.000 1.003 24 G HN 0.563 nan 8.290 nan 0.000 0.503 25 Q N -2.058 117.752 119.800 0.016 0.000 2.721 25 Q HA 0.631 4.971 4.340 0.000 0.000 0.282 25 Q C -1.552 174.411 176.000 -0.062 0.000 0.932 25 Q CA -1.365 54.418 55.803 -0.033 0.000 0.816 25 Q CB 1.117 29.824 28.738 -0.052 0.000 1.506 25 Q HN 0.639 nan 8.270 nan 0.000 0.399 26 L N 1.966 123.082 121.223 -0.179 0.000 2.262 26 L HA 0.385 4.725 4.340 0.000 0.000 0.288 26 L C -1.107 175.451 176.870 -0.520 0.000 1.035 26 L CA 0.123 54.735 54.840 -0.380 0.000 0.820 26 L CB 1.222 42.941 42.059 -0.566 0.000 1.204 26 L HN 0.519 nan 8.230 nan 0.000 0.424 27 Q N 4.812 124.379 119.800 -0.389 0.000 2.333 27 Q HA 0.259 4.599 4.340 0.000 0.000 0.265 27 Q C -1.181 174.751 176.000 -0.113 0.000 0.989 27 Q CA -0.189 55.467 55.803 -0.244 0.000 0.842 27 Q CB 1.367 30.041 28.738 -0.108 0.000 1.262 27 Q HN 0.646 nan 8.270 nan 0.000 0.451 28 W N 3.008 124.348 121.300 0.067 0.000 2.253 28 W HA 0.623 5.283 4.660 0.000 0.000 0.348 28 W C -0.038 176.505 176.519 0.039 0.000 1.229 28 W CA -0.636 56.752 57.345 0.070 0.000 1.335 28 W CB 0.915 30.430 29.460 0.092 0.000 1.165 28 W HN 0.357 nan 8.180 nan 0.000 0.631 29 L N 1.694 123.108 121.223 0.318 0.000 2.506 29 L HA 0.264 4.604 4.340 0.000 0.000 0.257 29 L C -0.079 176.863 176.870 0.120 0.000 0.964 29 L CA -0.995 53.946 54.840 0.168 0.000 0.836 29 L CB 1.906 44.044 42.059 0.131 0.000 1.384 29 L HN 0.483 nan 8.230 nan 0.000 0.410 30 N N -0.010 118.737 118.700 0.078 0.000 2.328 30 N HA 0.081 4.821 4.740 0.000 0.000 0.247 30 N C -0.241 175.299 175.510 0.050 0.000 1.165 30 N CA -0.213 52.869 53.050 0.054 0.000 0.873 30 N CB 0.207 38.710 38.487 0.027 0.000 1.125 30 N HN 0.769 nan 8.380 nan 0.000 0.513 31 D N -1.109 119.326 120.400 0.057 0.000 2.525 31 D HA 0.067 4.707 4.640 0.000 0.000 0.231 31 D C 0.399 176.728 176.300 0.048 0.000 1.216 31 D CA -0.271 53.755 54.000 0.045 0.000 0.813 31 D CB 0.397 41.218 40.800 0.034 0.000 1.108 31 D HN 0.299 nan 8.370 nan 0.000 0.524 32 R N -0.394 120.146 120.500 0.067 0.000 2.939 32 R HA 0.824 5.164 4.340 0.000 0.000 0.254 32 R C 0.494 176.848 176.300 0.089 0.000 1.123 32 R CA -0.525 55.616 56.100 0.069 0.000 1.020 32 R CB 0.972 31.314 30.300 0.071 0.000 1.206 32 R HN -0.015 nan 8.270 nan 0.000 0.491 33 A N 0.956 123.825 122.820 0.082 0.000 5.578 33 A HA -0.295 4.025 4.320 0.000 0.000 0.312 33 A C -0.083 177.538 177.584 0.062 0.000 1.861 33 A CA 1.253 53.343 52.037 0.087 0.000 0.719 33 A CB -1.730 17.360 19.000 0.149 0.000 1.323 33 A HN 0.890 nan 8.150 nan 0.000 0.387 34 N N 0.754 119.488 118.700 0.057 0.000 2.546 34 N HA 0.438 5.178 4.740 0.000 0.000 0.286 34 N C 0.062 175.603 175.510 0.050 0.000 1.259 34 N CA 0.752 53.795 53.050 -0.011 0.000 0.939 34 N CB 0.232 38.641 38.487 -0.130 0.000 1.243 34 N HN 1.069 nan 8.380 nan 0.000 0.511 35 A N 1.307 124.212 122.820 0.141 0.000 3.092 35 A HA 0.087 4.407 4.320 0.000 0.000 0.278 35 A C 0.827 178.465 177.584 0.089 0.000 1.956 35 A CA 0.004 52.145 52.037 0.173 0.000 1.501 35 A CB -0.943 18.137 19.000 0.134 0.000 0.977 35 A HN 0.384 nan 8.150 nan 0.000 0.607 36 L N 0.695 121.965 121.223 0.079 0.000 2.482 36 L HA 0.133 4.473 4.340 0.000 0.000 0.273 36 L C 0.734 177.616 176.870 0.020 0.000 1.228 36 L CA -0.068 54.793 54.840 0.035 0.000 0.827 36 L CB 0.378 42.452 42.059 0.025 0.000 1.099 36 L HN 0.441 nan 8.230 nan 0.000 0.494 37 L N 2.050 123.277 121.223 0.007 0.000 2.399 37 L HA 0.312 4.652 4.340 0.000 0.000 0.266 37 L C 0.253 177.124 176.870 0.001 0.000 1.516 37 L CA 0.168 55.004 54.840 -0.005 0.000 0.715 37 L CB 0.390 42.446 42.059 -0.005 0.000 0.933 37 L HN 0.813 nan 8.230 nan 0.000 0.524 38 A N 1.072 123.895 122.820 0.006 0.000 2.398 38 A HA 0.250 4.570 4.320 0.000 0.000 0.264 38 A C 0.707 178.299 177.584 0.013 0.000 1.564 38 A CA -0.094 51.949 52.037 0.009 0.000 0.828 38 A CB -0.103 18.904 19.000 0.012 0.000 1.444 38 A HN 0.639 nan 8.150 nan 0.000 0.565 39 N N 0.473 119.182 118.700 0.015 0.000 2.256 39 N HA 0.076 4.816 4.740 0.000 0.000 0.275 39 N C 0.856 176.381 175.510 0.026 0.000 1.196 39 N CA 1.696 54.757 53.050 0.018 0.000 1.150 39 N CB -1.005 37.492 38.487 0.017 0.000 1.408 39 N HN 1.394 nan 8.380 nan 0.000 0.498 40 G N -2.232 106.578 108.800 0.018 0.000 2.175 40 G HA2 -0.283 3.677 3.960 0.000 0.000 0.244 40 G HA3 -0.283 3.677 3.960 0.000 0.000 0.244 40 G C 0.148 175.055 174.900 0.011 0.000 0.982 40 G CA 0.095 45.205 45.100 0.017 0.000 0.641 40 G HN 0.409 nan 8.290 nan 0.000 0.527 41 V N 0.181 120.099 119.914 0.007 0.000 2.881 41 V HA 0.599 4.719 4.120 0.000 0.000 0.303 41 V C 0.370 176.446 176.094 -0.029 0.000 1.070 41 V CA 0.192 62.480 62.300 -0.020 0.000 1.074 41 V CB 1.618 33.423 31.823 -0.030 0.000 1.012 41 V HN 0.356 nan 8.190 nan 0.000 0.482 42 E N 2.187 122.360 120.200 -0.045 0.000 2.409 42 E HA 0.358 4.708 4.350 0.000 0.000 0.259 42 E C -1.071 175.508 176.600 -0.036 0.000 0.932 42 E CA -0.515 55.867 56.400 -0.031 0.000 0.809 42 E CB 1.568 31.257 29.700 -0.018 0.000 1.341 42 E HN 0.543 nan 8.360 nan 0.000 0.405 43 L N 3.591 124.794 121.223 -0.033 0.000 2.500 43 L HA 0.233 4.573 4.340 0.000 0.000 0.272 43 L C 0.360 177.243 176.870 0.021 0.000 1.149 43 L CA 0.737 55.568 54.840 -0.014 0.000 0.897 43 L CB 0.028 42.088 42.059 0.001 0.000 1.178 43 L HN 0.461 nan 8.230 nan 0.000 0.473 44 R N 2.326 122.846 120.500 0.033 0.000 1.836 44 R HA 0.209 4.549 4.340 0.000 0.000 0.128 44 R C 0.069 176.401 176.300 0.052 0.000 2.038 44 R CA 0.015 56.136 56.100 0.036 0.000 1.737 44 R CB -0.306 30.007 30.300 0.021 0.000 1.399 44 R HN 0.699 nan 8.270 nan 0.000 0.485 45 D N 1.729 122.160 120.400 0.051 0.000 2.856 45 D HA 0.020 4.660 4.640 0.000 0.000 0.242 45 D C -0.404 175.940 176.300 0.074 0.000 1.226 45 D CA 0.253 54.283 54.000 0.050 0.000 0.855 45 D CB -0.679 40.143 40.800 0.037 0.000 1.065 45 D HN 0.416 nan 8.370 nan 0.000 0.462 46 N N 0.918 119.684 118.700 0.109 0.000 2.926 46 N HA -0.170 4.570 4.740 0.000 0.000 0.249 46 N C -1.211 174.471 175.510 0.285 0.000 1.100 46 N CA 0.260 53.417 53.050 0.178 0.000 0.777 46 N CB -0.492 38.051 38.487 0.094 0.000 1.112 46 N HN 0.359 nan 8.380 nan 0.000 0.552 47 Q N 0.469 120.396 119.800 0.211 0.000 2.386 47 Q HA 0.423 4.763 4.340 0.000 0.000 0.274 47 Q C -0.812 175.230 176.000 0.070 0.000 1.011 47 Q CA -0.821 55.106 55.803 0.207 0.000 0.867 47 Q CB 1.382 30.213 28.738 0.155 0.000 1.409 47 Q HN 0.123 nan 8.270 nan 0.000 0.395 48 L N 1.667 122.879 121.223 -0.019 0.000 2.433 48 L HA 0.282 4.622 4.340 0.000 0.000 0.275 48 L C -0.221 176.597 176.870 -0.088 0.000 1.128 48 L CA -0.716 54.050 54.840 -0.124 0.000 0.875 48 L CB 0.051 41.931 42.059 -0.299 0.000 1.171 48 L HN 0.367 nan 8.230 nan 0.000 0.463 49 V N 4.791 124.664 119.914 -0.068 0.000 2.498 49 V HA 0.133 4.253 4.120 0.000 0.000 0.279 49 V C 0.532 176.569 176.094 -0.094 0.000 1.048 49 V CA -0.506 61.757 62.300 -0.062 0.000 0.967 49 V CB 1.845 33.647 31.823 -0.034 0.000 0.988 49 V HN 0.428 nan 8.190 nan 0.000 0.473 50 V N 8.905 128.747 119.914 -0.120 0.000 2.488 50 V HA 0.169 4.289 4.120 0.000 0.000 0.277 50 V C -0.833 175.217 176.094 -0.074 0.000 1.046 50 V CA -0.862 61.340 62.300 -0.163 0.000 0.986 50 V CB 1.499 33.159 31.823 -0.272 0.000 0.989 50 V HN 0.812 nan 8.190 nan 0.000 0.475 51 P HA -0.024 nan 4.420 nan 0.000 0.215 51 P C 0.409 177.741 177.300 0.053 0.000 1.157 51 P CA 0.809 63.926 63.100 0.028 0.000 0.859 51 P CB 0.632 32.369 31.700 0.061 0.000 0.786 52 S N -2.244 113.528 115.700 0.120 0.000 2.688 52 S HA 0.207 4.677 4.470 0.000 0.000 0.275 52 S C -0.545 174.175 174.600 0.200 0.000 1.175 52 S CA -0.721 57.554 58.200 0.125 0.000 0.818 52 S CB 1.597 64.858 63.200 0.101 0.000 1.157 52 S HN -0.049 nan 8.310 nan 0.000 0.482 53 E N -0.051 120.230 120.200 0.135 0.000 2.455 53 E HA 0.406 4.756 4.350 0.000 0.000 0.259 53 E C 0.366 177.084 176.600 0.198 0.000 1.245 53 E CA 1.080 57.566 56.400 0.143 0.000 1.013 53 E CB 0.206 29.951 29.700 0.075 0.000 0.978 53 E HN 0.939 nan 8.360 nan 0.000 0.479 54 G N -0.423 108.475 108.800 0.163 0.000 2.497 54 G HA2 -0.098 3.862 3.960 0.000 0.000 0.686 54 G HA3 -0.098 3.862 3.960 0.000 0.000 0.686 54 G C -1.538 173.444 174.900 0.137 0.000 1.288 54 G CA -1.024 44.126 45.100 0.083 0.000 0.899 54 G HN 0.245 nan 8.290 nan 0.000 0.608 55 L N 0.794 122.030 121.223 0.022 0.000 2.313 55 L HA 0.614 4.954 4.340 0.000 0.000 0.282 55 L C 0.039 176.907 176.870 -0.003 0.000 1.092 55 L CA -0.589 54.298 54.840 0.077 0.000 0.831 55 L CB -0.083 41.995 42.059 0.032 0.000 1.159 55 L HN 0.510 nan 8.230 nan 0.000 0.442 56 Y N 3.151 123.523 120.300 0.120 0.000 2.549 56 Y HA 0.541 5.091 4.550 0.000 0.000 0.339 56 Y C -0.105 175.903 175.900 0.179 0.000 1.053 56 Y CA -1.003 57.170 58.100 0.121 0.000 1.105 56 Y CB 1.823 40.338 38.460 0.093 0.000 1.258 56 Y HN 0.344 nan 8.280 nan 0.000 0.478 57 L N 3.951 125.373 121.223 0.332 0.000 2.313 57 L HA 0.543 4.883 4.340 0.000 0.000 0.273 57 L C -1.285 175.803 176.870 0.362 0.000 1.028 57 L CA -0.175 54.862 54.840 0.328 0.000 0.871 57 L CB -0.305 41.913 42.059 0.265 0.000 1.242 57 L HN 0.448 nan 8.230 nan 0.000 0.434 58 I N 6.097 126.852 120.570 0.307 0.000 2.352 58 I HA 0.283 4.453 4.170 0.000 0.000 0.290 58 I C -0.603 175.618 176.117 0.175 0.000 1.036 58 I CA -0.412 60.977 61.300 0.150 0.000 1.336 58 I CB 0.249 38.261 38.000 0.020 0.000 1.407 58 I HN 0.604 nan 8.210 nan 0.000 0.497 59 Y N 4.018 124.418 120.300 0.168 0.000 2.553 59 Y HA 0.842 5.392 4.550 0.000 0.000 0.347 59 Y C -0.563 175.438 175.900 0.169 0.000 1.019 59 Y CA -1.187 56.969 58.100 0.093 0.000 1.032 59 Y CB 1.753 40.365 38.460 0.253 0.000 1.284 59 Y HN 0.465 nan 8.280 nan 0.000 0.466 60 S N 1.373 117.105 115.700 0.053 0.000 2.587 60 S HA 0.542 5.012 4.470 0.000 0.000 0.269 60 S C -2.204 172.347 174.600 -0.082 0.000 1.154 60 S CA -0.638 57.580 58.200 0.029 0.000 0.824 60 S CB 1.965 65.135 63.200 -0.051 0.000 1.118 60 S HN 1.108 nan 8.310 nan 0.000 0.462 61 Q N 2.262 121.820 119.800 -0.403 0.000 2.295 61 Q HA 0.686 5.026 4.340 0.000 0.000 0.268 61 Q C -2.161 173.592 176.000 -0.411 0.000 1.010 61 Q CA -0.667 54.927 55.803 -0.348 0.000 0.856 61 Q CB 1.953 30.435 28.738 -0.426 0.000 1.349 61 Q HN 0.594 nan 8.270 nan 0.000 0.412 62 V N 3.981 123.649 119.914 -0.411 0.000 2.864 62 V HA 0.610 4.730 4.120 0.000 0.000 0.314 62 V C -0.467 175.298 176.094 -0.548 0.000 1.073 62 V CA -0.798 61.155 62.300 -0.578 0.000 0.956 62 V CB 1.969 33.243 31.823 -0.915 0.000 1.023 62 V HN 0.802 nan 8.190 nan 0.000 0.435 63 L N 2.585 123.435 121.223 -0.622 0.000 2.354 63 L HA 0.699 5.039 4.340 0.000 0.000 0.269 63 L C -1.481 174.983 176.870 -0.677 0.000 1.005 63 L CA -0.369 54.210 54.840 -0.435 0.000 0.819 63 L CB 2.150 44.087 42.059 -0.204 0.000 1.311 63 L HN 0.486 nan 8.230 nan 0.000 0.423 64 F N 1.573 121.532 119.950 0.015 0.000 2.576 64 F HA 0.635 5.162 4.527 -0.000 0.000 0.313 64 F C -0.178 175.605 175.800 -0.029 0.000 1.078 64 F CA -0.833 57.187 58.000 0.034 0.000 0.921 64 F CB 2.106 41.205 39.000 0.165 0.000 1.232 64 F HN 0.188 nan 8.300 nan 0.000 0.459 65 K N 0.738 121.110 120.400 -0.047 0.000 2.532 65 K HA 0.829 5.149 4.320 0.000 0.000 0.265 65 K C -1.078 174.992 176.600 -0.885 0.000 0.948 65 K CA -0.660 55.324 56.287 -0.505 0.000 0.842 65 K CB 2.622 34.994 32.500 -0.212 0.000 1.392 65 K HN 0.894 nan 8.250 nan 0.000 0.436 66 G N 1.170 109.085 108.800 -1.475 0.000 2.548 66 G HA2 0.379 4.339 3.960 0.000 0.000 0.301 66 G HA3 0.379 4.339 3.960 0.000 0.000 0.301 66 G C -1.957 172.372 174.900 -0.951 0.000 1.349 66 G CA -0.675 43.753 45.100 -1.120 0.000 0.792 66 G HN 0.446 nan 8.290 nan 0.000 0.481 67 Q N -0.302 119.250 119.800 -0.413 0.000 2.350 67 Q HA 0.540 4.880 4.340 0.000 0.000 0.255 67 Q C 0.030 176.051 176.000 0.035 0.000 0.951 67 Q CA -0.135 55.549 55.803 -0.197 0.000 0.751 67 Q CB 2.043 30.703 28.738 -0.131 0.000 1.296 67 Q HN 1.967 nan 8.270 nan 0.000 0.453 68 G N 0.833 109.732 108.800 0.166 0.000 2.785 68 G HA2 -0.215 3.745 3.960 0.000 0.000 0.685 68 G HA3 -0.215 3.745 3.960 0.000 0.000 0.685 68 G C -0.371 174.711 174.900 0.304 0.000 1.480 68 G CA -0.777 44.440 45.100 0.196 0.000 0.915 68 G HN 0.728 nan 8.290 nan 0.000 0.576 69 C N 3.822 123.231 119.300 0.181 0.000 2.329 69 C HA 0.786 5.246 4.460 0.000 0.000 0.329 69 C C -0.220 174.830 174.990 0.100 0.000 1.275 69 C CA -0.324 58.766 59.018 0.120 0.000 1.726 69 C CB 1.169 28.910 27.740 0.001 0.000 2.291 69 C HN 0.925 nan 8.230 nan 0.000 0.514 70 P HA 0.095 nan 4.420 nan 0.000 0.298 70 P C 0.179 177.518 177.300 0.065 0.000 1.367 70 P CA 0.122 63.280 63.100 0.095 0.000 0.821 70 P CB -0.082 31.699 31.700 0.134 0.000 2.025 71 S N 0.256 115.996 115.700 0.067 0.000 2.571 71 S HA 0.036 4.506 4.470 0.000 0.000 0.297 71 S C 1.377 176.010 174.600 0.056 0.000 1.234 71 S CA 0.552 58.783 58.200 0.051 0.000 1.120 71 S CB -1.266 61.966 63.200 0.054 0.000 0.923 71 S HN 0.481 nan 8.310 nan 0.000 0.504 72 T N 2.440 117.017 114.554 0.039 0.000 3.022 72 T HA -0.300 4.050 4.350 0.000 0.000 0.252 72 T C 0.553 175.355 174.700 0.170 0.000 1.020 72 T CA 1.935 64.059 62.100 0.040 0.000 1.177 72 T CB -0.788 68.061 68.868 -0.033 0.000 0.801 72 T HN 0.792 nan 8.240 nan 0.000 0.515 73 H N -0.612 118.422 119.070 -0.060 0.000 2.924 73 H HA 0.593 5.149 4.556 0.000 0.000 0.333 73 H C 0.647 175.924 175.328 -0.085 0.000 0.979 73 H CA -1.039 54.957 56.048 -0.087 0.000 1.326 73 H CB 1.999 31.712 29.762 -0.080 0.000 1.600 73 H HN -0.014 nan 8.280 nan 0.000 0.520 74 V N 2.852 122.595 119.914 -0.284 0.000 2.278 74 V HA 0.031 4.151 4.120 0.000 0.000 0.238 74 V C 0.770 176.684 176.094 -0.300 0.000 1.039 74 V CA 0.216 62.344 62.300 -0.286 0.000 1.017 74 V CB -0.630 30.904 31.823 -0.481 0.000 0.657 74 V HN 0.783 nan 8.190 nan 0.000 0.462 75 L N 1.229 122.189 121.223 -0.437 0.000 3.133 75 L HA -0.121 4.219 4.340 0.000 0.000 0.697 75 L C -1.089 175.592 176.870 -0.314 0.000 1.093 75 L CA -0.548 54.092 54.840 -0.333 0.000 1.305 75 L CB -1.186 40.748 42.059 -0.208 0.000 1.841 75 L HN 0.218 nan 8.230 nan 0.000 0.896 76 L N 2.060 123.020 121.223 -0.438 0.000 2.331 76 L HA 0.639 4.979 4.340 0.000 0.000 0.278 76 L C 0.924 177.620 176.870 -0.290 0.000 1.106 76 L CA 0.416 54.896 54.840 -0.600 0.000 0.824 76 L CB 1.291 42.662 42.059 -1.145 0.000 1.142 76 L HN 0.572 nan 8.230 nan 0.000 0.443 77 T N -0.335 114.139 114.554 -0.133 0.000 2.907 77 T HA 0.557 4.907 4.350 0.000 0.000 0.292 77 T C -0.749 174.072 174.700 0.202 0.000 1.043 77 T CA -0.698 61.418 62.100 0.027 0.000 1.003 77 T CB 1.892 70.762 68.868 0.003 0.000 1.084 77 T HN 0.651 nan 8.240 nan 0.000 0.483 78 H N 1.092 120.201 119.070 0.064 0.000 2.840 78 H HA 0.534 5.090 4.556 0.000 0.000 0.340 78 H C -1.173 174.146 175.328 -0.015 0.000 1.004 78 H CA -0.777 55.305 56.048 0.056 0.000 1.288 78 H CB 1.512 31.322 29.762 0.080 0.000 1.607 78 H HN 1.025 nan 8.280 nan 0.000 0.522 79 T N 3.706 118.187 114.554 -0.120 0.000 2.921 79 T HA 0.434 4.784 4.350 0.000 0.000 0.297 79 T C -0.377 174.138 174.700 -0.307 0.000 1.013 79 T CA -0.838 61.126 62.100 -0.227 0.000 0.990 79 T CB 1.408 70.215 68.868 -0.101 0.000 1.023 79 T HN 0.391 nan 8.240 nan 0.000 0.447 80 I N 3.694 124.042 120.570 -0.370 0.000 2.328 80 I HA 0.363 4.533 4.170 0.000 0.000 0.287 80 I C 0.115 176.083 176.117 -0.248 0.000 1.012 80 I CA -0.608 60.464 61.300 -0.379 0.000 1.195 80 I CB 1.394 39.117 38.000 -0.462 0.000 1.350 80 I HN 0.840 nan 8.210 nan 0.000 0.464 81 S N 6.153 121.752 115.700 -0.168 0.000 2.472 81 S HA 0.649 5.119 4.470 0.000 0.000 0.303 81 S C -0.406 174.150 174.600 -0.073 0.000 1.099 81 S CA -0.991 57.145 58.200 -0.107 0.000 1.077 81 S CB 2.007 65.170 63.200 -0.060 0.000 1.031 81 S HN 0.671 nan 8.310 nan 0.000 0.487 82 R N 1.375 121.838 120.500 -0.061 0.000 2.368 82 R HA 0.625 4.965 4.340 0.000 0.000 0.302 82 R C -0.771 175.546 176.300 0.029 0.000 1.002 82 R CA -0.650 55.434 56.100 -0.027 0.000 0.929 82 R CB 0.605 30.886 30.300 -0.032 0.000 1.073 82 R HN 0.849 nan 8.270 nan 0.000 0.464 83 I N 3.953 124.540 120.570 0.028 0.000 2.557 83 I HA 0.438 4.608 4.170 0.000 0.000 0.277 83 I C -0.408 175.728 176.117 0.033 0.000 1.106 83 I CA -0.476 60.853 61.300 0.049 0.000 1.180 83 I CB 0.755 38.776 38.000 0.034 0.000 1.392 83 I HN 0.939 nan 8.210 nan 0.000 0.506 84 A N 4.468 127.320 122.820 0.053 0.000 2.587 84 A HA 0.120 4.440 4.320 0.000 0.000 0.233 84 A C 1.456 178.981 177.584 -0.098 0.000 1.049 84 A CA 0.484 52.479 52.037 -0.070 0.000 0.754 84 A CB 0.326 19.168 19.000 -0.263 0.000 0.977 84 A HN 1.139 nan 8.150 nan 0.000 0.509 85 V N 0.896 120.739 119.914 -0.119 0.000 2.913 85 V HA -0.099 4.021 4.120 0.000 0.000 0.260 85 V C 1.743 177.769 176.094 -0.112 0.000 1.098 85 V CA 2.252 64.500 62.300 -0.087 0.000 1.121 85 V CB -0.907 30.874 31.823 -0.069 0.000 0.714 85 V HN 0.710 nan 8.190 nan 0.000 0.487 86 S N 0.337 115.901 115.700 -0.226 0.000 2.339 86 S HA 0.174 4.644 4.470 0.000 0.000 0.213 86 S C 0.634 175.154 174.600 -0.132 0.000 1.033 86 S CA 0.895 58.953 58.200 -0.238 0.000 0.950 86 S CB -0.288 62.660 63.200 -0.420 0.000 0.893 86 S HN 0.845 nan 8.310 nan 0.000 0.492 87 Y N 2.170 122.475 120.300 0.008 0.000 2.804 87 Y HA 0.592 5.142 4.550 0.000 0.000 0.330 87 Y C -0.218 175.684 175.900 0.004 0.000 1.092 87 Y CA -1.104 57.001 58.100 0.007 0.000 1.315 87 Y CB -0.950 37.516 38.460 0.009 0.000 1.188 87 Y HN 0.049 nan 8.280 nan 0.000 0.512 88 Q N 2.877 122.753 119.800 0.126 0.000 2.489 88 Q HA 0.213 4.553 4.340 0.000 0.000 0.231 88 Q C -0.204 175.845 176.000 0.081 0.000 1.273 88 Q CA 0.291 56.141 55.803 0.080 0.000 0.898 88 Q CB 0.267 29.030 28.738 0.042 0.000 1.545 88 Q HN 0.775 nan 8.270 nan 0.000 0.538 89 T N 1.013 115.623 114.554 0.094 0.000 3.225 89 T HA 0.109 4.459 4.350 0.000 0.000 0.356 89 T C -1.055 173.681 174.700 0.059 0.000 1.460 89 T CA -0.848 61.289 62.100 0.061 0.000 1.126 89 T CB 0.962 69.860 68.868 0.049 0.000 1.321 89 T HN 0.329 nan 8.240 nan 0.000 0.478 90 K N 2.521 122.940 120.400 0.033 0.000 2.489 90 K HA 0.404 4.724 4.320 0.000 0.000 0.278 90 K C -0.696 175.912 176.600 0.013 0.000 1.000 90 K CA -0.024 56.276 56.287 0.022 0.000 1.012 90 K CB 0.636 33.141 32.500 0.008 0.000 0.903 90 K HN 0.417 nan 8.250 nan 0.000 0.485 91 V N 3.828 123.748 119.914 0.010 0.000 2.567 91 V HA 0.048 4.168 4.120 0.000 0.000 0.298 91 V C -0.465 175.616 176.094 -0.022 0.000 1.047 91 V CA -1.242 61.053 62.300 -0.008 0.000 0.880 91 V CB 1.711 33.528 31.823 -0.010 0.000 1.009 91 V HN 0.762 nan 8.190 nan 0.000 0.429 92 N N 2.951 121.632 118.700 -0.032 0.000 2.225 92 N HA 0.081 4.821 4.740 0.000 0.000 0.257 92 N C 0.587 176.073 175.510 -0.039 0.000 1.252 92 N CA 0.546 53.569 53.050 -0.045 0.000 0.833 92 N CB 0.773 39.241 38.487 -0.032 0.000 1.068 92 N HN 0.671 nan 8.380 nan 0.000 0.468 93 L N 1.087 122.253 121.223 -0.095 0.000 2.730 93 L HA 0.347 4.687 4.340 0.000 0.000 0.236 93 L C -0.377 176.471 176.870 -0.036 0.000 1.061 93 L CA 0.294 55.053 54.840 -0.136 0.000 0.898 93 L CB 0.321 42.098 42.059 -0.469 0.000 1.270 93 L HN 0.341 nan 8.230 nan 0.000 0.500 94 L N -0.994 120.172 121.223 -0.094 0.000 2.611 94 L HA 0.413 4.753 4.340 0.000 0.000 0.260 94 L C -1.200 175.600 176.870 -0.118 0.000 0.924 94 L CA -0.126 54.686 54.840 -0.045 0.000 0.901 94 L CB 2.130 44.164 42.059 -0.041 0.000 1.369 94 L HN -0.196 nan 8.230 nan 0.000 0.415 95 S N 1.051 116.710 115.700 -0.069 0.000 2.564 95 S HA 0.971 5.441 4.470 0.000 0.000 0.274 95 S C -1.059 173.525 174.600 -0.026 0.000 1.124 95 S CA -0.685 57.473 58.200 -0.069 0.000 0.869 95 S CB 2.353 65.528 63.200 -0.042 0.000 1.105 95 S HN 0.845 nan 8.310 nan 0.000 0.472 96 A N 1.927 124.748 122.820 0.001 0.000 2.517 96 A HA 0.783 5.103 4.320 0.000 0.000 0.297 96 A C -1.428 176.183 177.584 0.045 0.000 1.050 96 A CA -0.605 51.453 52.037 0.035 0.000 0.694 96 A CB 0.859 19.899 19.000 0.067 0.000 1.277 96 A HN 0.749 nan 8.150 nan 0.000 0.400 97 I N 1.867 122.445 120.570 0.013 0.000 2.406 97 I HA 0.427 4.597 4.170 0.000 0.000 0.290 97 I C -0.110 175.982 176.117 -0.042 0.000 0.999 97 I CA -0.493 60.794 61.300 -0.023 0.000 1.124 97 I CB 2.061 40.034 38.000 -0.044 0.000 1.289 97 I HN 0.601 nan 8.210 nan 0.000 0.441 98 K N 3.140 123.492 120.400 -0.080 0.000 2.281 98 K HA 0.653 4.973 4.320 0.000 0.000 0.242 98 K C -0.901 175.559 176.600 -0.233 0.000 0.971 98 K CA -0.702 55.522 56.287 -0.105 0.000 0.834 98 K CB 2.362 34.841 32.500 -0.035 0.000 1.181 98 K HN 0.489 nan 8.250 nan 0.000 0.435 99 S N 2.729 118.264 115.700 -0.276 0.000 2.737 99 S HA 0.379 4.849 4.470 0.000 0.000 0.269 99 S C -2.744 171.579 174.600 -0.461 0.000 1.150 99 S CA -1.216 56.723 58.200 -0.434 0.000 1.077 99 S CB 0.961 63.879 63.200 -0.470 0.000 1.075 99 S HN 0.365 nan 8.310 nan 0.000 0.476 100 P HA 0.429 nan 4.420 nan 0.000 0.276 100 P C -0.729 176.146 177.300 -0.709 0.000 1.244 100 P CA -0.032 62.560 63.100 -0.847 0.000 0.801 100 P CB 0.239 30.865 31.700 -1.790 0.000 1.006 101 C N 0.354 119.322 119.300 -0.554 0.000 2.299 101 C HA -0.073 4.387 4.460 0.000 0.000 0.261 101 C C 0.318 175.222 174.990 -0.144 0.000 0.903 101 C CA -0.287 58.540 59.018 -0.319 0.000 2.904 101 C CB -2.811 24.728 27.740 -0.334 0.000 1.688 101 C HN 0.553 nan 8.230 nan 0.000 0.349 102 Q N 2.759 122.506 119.800 -0.088 0.000 2.402 102 Q HA 0.313 4.654 4.340 0.000 0.000 0.238 102 Q C 1.267 177.253 176.000 -0.022 0.000 1.126 102 Q CA 0.457 56.252 55.803 -0.015 0.000 0.904 102 Q CB 0.454 29.174 28.738 -0.029 0.000 1.357 102 Q HN 0.884 nan 8.270 nan 0.000 0.491 103 R N 1.420 121.917 120.500 -0.005 0.000 1.804 103 R HA -0.371 3.969 4.340 0.000 0.000 0.082 103 R C 0.805 177.090 176.300 -0.025 0.000 0.945 103 R CA 1.504 57.581 56.100 -0.039 0.000 1.841 103 R CB -1.243 29.021 30.300 -0.059 0.000 0.352 103 R HN 0.513 nan 8.270 nan 0.000 0.703 104 E N -0.735 119.448 120.200 -0.028 0.000 3.668 104 E HA -0.309 4.041 4.350 0.000 0.000 0.379 104 E C 0.133 176.729 176.600 -0.007 0.000 1.449 104 E CA 2.907 59.295 56.400 -0.019 0.000 1.618 104 E CB -1.663 28.021 29.700 -0.027 0.000 1.529 104 E HN 0.807 nan 8.360 nan 0.000 0.352 105 T N 0.788 115.342 114.554 0.001 0.000 3.574 105 T HA -0.111 4.239 4.350 0.000 0.000 0.406 105 T C -2.389 172.323 174.700 0.020 0.000 0.765 105 T CA 0.687 62.797 62.100 0.016 0.000 2.116 105 T CB -1.035 67.838 68.868 0.008 0.000 1.724 105 T HN 0.230 nan 8.240 nan 0.000 0.738 106 P HA 0.191 nan 4.420 nan 0.000 0.263 106 P C 1.045 178.363 177.300 0.031 0.000 1.601 106 P CA -0.135 62.984 63.100 0.031 0.000 1.161 106 P CB 0.846 32.573 31.700 0.044 0.000 1.730 107 E N 3.376 123.590 120.200 0.022 0.000 2.051 107 E HA -0.135 4.215 4.350 0.000 0.000 0.192 107 E C 1.811 178.423 176.600 0.019 0.000 0.991 107 E CA 2.008 58.420 56.400 0.020 0.000 0.799 107 E CB -0.589 29.120 29.700 0.015 0.000 0.748 107 E HN 0.491 nan 8.360 nan 0.000 0.449 108 G N -0.196 108.615 108.800 0.017 0.000 2.777 108 G HA2 0.099 4.059 3.960 0.000 0.000 0.211 108 G HA3 0.099 4.059 3.960 0.000 0.000 0.211 108 G C 0.928 175.839 174.900 0.019 0.000 1.149 108 G CA 0.444 45.553 45.100 0.016 0.000 0.785 108 G HN 0.310 nan 8.290 nan 0.000 0.536 109 A N 0.920 123.754 122.820 0.023 0.000 3.181 109 A HA 0.456 4.776 4.320 0.000 0.000 0.293 109 A C 0.345 177.947 177.584 0.029 0.000 1.346 109 A CA -0.465 51.587 52.037 0.026 0.000 1.018 109 A CB -0.233 18.785 19.000 0.030 0.000 1.093 109 A HN 0.371 nan 8.150 nan 0.000 0.629 110 E N 0.203 120.418 120.200 0.024 0.000 2.414 110 E HA 0.295 4.645 4.350 0.000 0.000 0.263 110 E C 1.028 177.638 176.600 0.016 0.000 1.000 110 E CA 0.614 57.028 56.400 0.023 0.000 0.914 110 E CB 0.381 30.092 29.700 0.018 0.000 0.948 110 E HN 1.020 nan 8.360 nan 0.000 0.444 111 A N 3.191 126.018 122.820 0.011 0.000 2.861 111 A HA -0.267 4.053 4.320 0.000 0.000 0.261 111 A C 0.571 178.143 177.584 -0.020 0.000 1.351 111 A CA 1.508 53.539 52.037 -0.010 0.000 0.904 111 A CB -1.534 17.461 19.000 -0.008 0.000 1.076 111 A HN 0.523 nan 8.150 nan 0.000 0.729 112 K N 0.983 121.383 120.400 -0.000 0.000 2.231 112 K HA 0.329 4.649 4.320 0.000 0.000 0.275 112 K C -2.132 174.454 176.600 -0.023 0.000 1.105 112 K CA -1.781 54.507 56.287 0.002 0.000 0.931 112 K CB 0.780 33.297 32.500 0.029 0.000 1.296 112 K HN 0.416 nan 8.250 nan 0.000 0.446 113 P HA -0.047 nan 4.420 nan 0.000 0.268 113 P C -0.790 176.303 177.300 -0.346 0.000 1.208 113 P CA 0.032 62.913 63.100 -0.365 0.000 0.777 113 P CB 0.394 31.816 31.700 -0.462 0.000 0.875 114 W N 1.297 122.307 121.300 -0.483 0.000 2.962 114 W HA 0.559 5.219 4.660 0.000 0.000 0.341 114 W C -2.110 174.084 176.519 -0.542 0.000 1.155 114 W CA -1.047 56.086 57.345 -0.355 0.000 1.165 114 W CB 0.484 29.845 29.460 -0.165 0.000 1.435 114 W HN 0.262 nan 8.180 nan 0.000 0.546 115 Y N 0.743 121.213 120.300 0.284 0.000 2.406 115 Y HA 0.381 4.931 4.550 0.000 0.000 0.340 115 Y C -0.137 175.943 175.900 0.299 0.000 0.975 115 Y CA -1.009 57.199 58.100 0.178 0.000 1.056 115 Y CB 2.328 40.839 38.460 0.084 0.000 1.210 115 Y HN 0.274 nan 8.280 nan 0.000 0.448 116 E N 4.922 125.406 120.200 0.473 0.000 2.361 116 E HA 0.281 4.631 4.350 0.000 0.000 0.270 116 E C -3.053 173.755 176.600 0.348 0.000 0.911 116 E CA -1.709 54.931 56.400 0.400 0.000 0.818 116 E CB 2.965 32.927 29.700 0.437 0.000 1.332 116 E HN 0.286 nan 8.360 nan 0.000 0.402 117 P HA 0.586 nan 4.420 nan 0.000 0.285 117 P C -0.321 177.075 177.300 0.161 0.000 1.285 117 P CA -0.709 62.464 63.100 0.121 0.000 0.854 117 P CB 1.906 33.663 31.700 0.096 0.000 1.180 118 I N 0.624 121.264 120.570 0.116 0.000 2.611 118 I HA 0.232 4.402 4.170 0.000 0.000 0.287 118 I C -0.929 175.314 176.117 0.211 0.000 1.184 118 I CA -0.677 60.734 61.300 0.184 0.000 1.054 118 I CB 1.883 40.032 38.000 0.248 0.000 1.257 118 I HN 0.381 nan 8.210 nan 0.000 0.435 119 Y N 8.255 128.624 120.300 0.115 0.000 2.596 119 Y HA 0.901 5.451 4.550 -0.000 0.000 0.326 119 Y C -0.949 175.036 175.900 0.142 0.000 1.167 119 Y CA -0.804 57.371 58.100 0.126 0.000 1.246 119 Y CB 1.591 40.130 38.460 0.131 0.000 1.347 119 Y HN 0.430 nan 8.280 nan 0.000 0.515 120 L N 0.559 121.285 121.223 -0.828 0.000 3.285 120 L HA 0.707 5.047 4.340 0.000 0.000 0.232 120 L C -1.476 175.029 176.870 -0.609 0.000 0.996 120 L CA -0.660 53.888 54.840 -0.486 0.000 1.046 120 L CB 1.225 43.169 42.059 -0.193 0.000 1.549 120 L HN 1.018 nan 8.230 nan 0.000 0.427 121 G N 0.079 108.760 108.800 -0.199 0.000 2.658 121 G HA2 0.700 4.661 3.960 0.000 0.000 0.301 121 G HA3 0.700 4.661 3.960 0.000 0.000 0.301 121 G C -1.041 173.990 174.900 0.218 0.000 1.481 121 G CA 0.050 45.173 45.100 0.038 0.000 0.931 121 G HN 1.223 nan 8.290 nan 0.000 0.573 122 G N -0.978 108.053 108.800 0.386 0.000 2.684 122 G HA2 0.742 4.702 3.960 0.000 0.000 0.290 122 G HA3 0.742 4.702 3.960 0.000 0.000 0.290 122 G C -1.228 173.942 174.900 0.450 0.000 1.425 122 G CA -0.534 44.804 45.100 0.396 0.000 0.822 122 G HN 1.151 nan 8.290 nan 0.000 0.482 123 V N 0.268 120.225 119.914 0.073 0.000 2.509 123 V HA 0.736 4.856 4.120 0.000 0.000 0.284 123 V C -0.725 175.283 176.094 -0.143 0.000 1.047 123 V CA -0.179 62.191 62.300 0.116 0.000 0.952 123 V CB 0.565 32.410 31.823 0.035 0.000 0.988 123 V HN 0.508 nan 8.190 nan 0.000 0.469 124 F N 1.238 121.255 119.950 0.112 0.000 2.643 124 F HA 0.465 4.992 4.527 0.000 0.000 0.314 124 F C -0.017 175.862 175.800 0.132 0.000 1.096 124 F CA -0.910 57.152 58.000 0.103 0.000 0.953 124 F CB 2.062 41.117 39.000 0.091 0.000 1.345 124 F HN 0.393 nan 8.300 nan 0.000 0.468 125 Q N 2.863 122.830 119.800 0.277 0.000 2.509 125 Q HA 0.522 4.862 4.340 0.000 0.000 0.230 125 Q C -1.371 174.750 176.000 0.202 0.000 1.089 125 Q CA -0.171 55.759 55.803 0.212 0.000 0.901 125 Q CB 0.406 29.223 28.738 0.132 0.000 1.208 125 Q HN 0.697 nan 8.270 nan 0.000 0.529 126 L N 1.791 123.155 121.223 0.235 0.000 2.490 126 L HA 0.416 4.756 4.340 0.000 0.000 0.245 126 L C 0.452 177.374 176.870 0.087 0.000 1.185 126 L CA -0.266 54.631 54.840 0.095 0.000 0.813 126 L CB 0.799 42.804 42.059 -0.090 0.000 1.233 126 L HN 0.644 nan 8.230 nan 0.000 0.489 127 E N -0.950 119.255 120.200 0.009 0.000 2.447 127 E HA 0.316 4.666 4.350 0.000 0.000 0.258 127 E C -1.376 175.213 176.600 -0.017 0.000 0.916 127 E CA -1.024 55.382 56.400 0.010 0.000 0.846 127 E CB 1.678 31.362 29.700 -0.027 0.000 1.517 127 E HN 0.411 nan 8.360 nan 0.000 0.418 128 K N -0.650 119.744 120.400 -0.010 0.000 2.185 128 K HA 0.499 4.819 4.320 0.000 0.000 0.271 128 K C 0.686 177.264 176.600 -0.036 0.000 1.013 128 K CA 0.161 56.438 56.287 -0.018 0.000 0.943 128 K CB 1.002 33.501 32.500 -0.000 0.000 0.998 128 K HN 0.638 nan 8.250 nan 0.000 0.468 129 G N 1.251 110.027 108.800 -0.040 0.000 2.184 129 G HA2 -0.246 3.714 3.960 0.000 0.000 0.264 129 G HA3 -0.246 3.714 3.960 0.000 0.000 0.264 129 G C -0.539 174.331 174.900 -0.049 0.000 0.975 129 G CA 0.398 45.475 45.100 -0.038 0.000 0.642 129 G HN 0.769 nan 8.290 nan 0.000 0.536 130 D N 1.017 121.376 120.400 -0.069 0.000 2.450 130 D HA 0.393 5.033 4.640 0.000 0.000 0.247 130 D C 1.146 177.403 176.300 -0.072 0.000 1.162 130 D CA 0.315 54.270 54.000 -0.075 0.000 0.879 130 D CB 0.389 41.129 40.800 -0.100 0.000 1.163 130 D HN 0.453 nan 8.370 nan 0.000 0.472 131 R N 1.972 122.448 120.500 -0.040 0.000 2.486 131 R HA 0.578 4.918 4.340 0.000 0.000 0.286 131 R C -0.741 175.555 176.300 -0.007 0.000 0.999 131 R CA -0.956 55.132 56.100 -0.021 0.000 0.993 131 R CB 1.034 31.337 30.300 0.005 0.000 1.084 131 R HN 0.186 nan 8.270 nan 0.000 0.487 132 L N 1.095 122.336 121.223 0.029 0.000 2.376 132 L HA 0.350 4.690 4.340 0.000 0.000 0.275 132 L C -0.486 176.525 176.870 0.236 0.000 0.987 132 L CA -0.057 54.843 54.840 0.100 0.000 0.828 132 L CB 1.980 44.117 42.059 0.130 0.000 1.249 132 L HN 0.561 nan 8.230 nan 0.000 0.409 133 S N 1.700 117.480 115.700 0.132 0.000 2.549 133 S HA 0.887 5.357 4.470 0.000 0.000 0.297 133 S C -0.290 174.254 174.600 -0.094 0.000 1.115 133 S CA -0.566 57.718 58.200 0.141 0.000 1.059 133 S CB 1.807 65.052 63.200 0.074 0.000 1.046 133 S HN 0.648 nan 8.310 nan 0.000 0.506 134 A N 2.967 125.693 122.820 -0.155 0.000 2.545 134 A HA 0.605 4.925 4.320 0.000 0.000 0.300 134 A C -0.729 176.894 177.584 0.065 0.000 1.252 134 A CA -0.729 51.060 52.037 -0.413 0.000 0.753 134 A CB 0.384 18.598 19.000 -1.311 0.000 1.144 134 A HN 0.753 nan 8.150 nan 0.000 0.457 135 E N 1.966 122.190 120.200 0.041 0.000 2.212 135 E HA 0.624 4.974 4.350 0.000 0.000 0.268 135 E C -0.043 176.641 176.600 0.140 0.000 0.902 135 E CA -0.705 55.734 56.400 0.066 0.000 0.779 135 E CB 2.388 32.099 29.700 0.018 0.000 1.172 135 E HN 0.748 nan 8.360 nan 0.000 0.409 136 I N -0.512 120.117 120.570 0.098 0.000 3.674 136 I HA 0.417 4.587 4.170 0.000 0.000 0.287 136 I C 0.693 176.872 176.117 0.103 0.000 1.270 136 I CA -0.813 60.583 61.300 0.159 0.000 0.949 136 I CB 0.819 38.937 38.000 0.197 0.000 1.474 136 I HN 0.493 nan 8.210 nan 0.000 0.636 137 N N 0.077 118.843 118.700 0.110 0.000 2.193 137 N HA 0.080 4.820 4.740 0.000 0.000 0.210 137 N C 0.049 175.596 175.510 0.062 0.000 1.215 137 N CA -0.115 52.967 53.050 0.055 0.000 0.901 137 N CB 0.525 39.024 38.487 0.020 0.000 1.060 137 N HN 0.511 nan 8.380 nan 0.000 0.508 138 R N 0.987 121.558 120.500 0.119 0.000 2.681 138 R HA 0.376 4.716 4.340 0.000 0.000 0.277 138 R C -2.084 174.335 176.300 0.199 0.000 1.563 138 R CA -1.738 54.456 56.100 0.156 0.000 1.673 138 R CB 1.081 31.541 30.300 0.266 0.000 1.258 138 R HN 0.100 nan 8.270 nan 0.000 0.650 139 P HA -0.196 nan 4.420 nan 0.000 0.217 139 P C 0.889 178.215 177.300 0.044 0.000 1.148 139 P CA 1.276 64.416 63.100 0.067 0.000 0.828 139 P CB 0.221 31.941 31.700 0.032 0.000 0.783 140 D N -2.022 118.366 120.400 -0.018 0.000 2.309 140 D HA -0.199 4.441 4.640 0.000 0.000 0.212 140 D C 0.767 176.959 176.300 -0.181 0.000 0.968 140 D CA 1.009 54.934 54.000 -0.125 0.000 0.882 140 D CB -0.601 40.056 40.800 -0.239 0.000 0.918 140 D HN 0.221 nan 8.370 nan 0.000 0.503 141 Y N 0.392 120.740 120.300 0.080 0.000 2.485 141 Y HA 0.287 4.837 4.550 0.000 0.000 0.260 141 Y C 0.943 176.951 175.900 0.180 0.000 1.173 141 Y CA -0.679 57.501 58.100 0.133 0.000 1.252 141 Y CB 0.298 38.868 38.460 0.183 0.000 1.123 141 Y HN -0.036 nan 8.280 nan 0.000 0.524 142 L N 1.178 122.448 121.223 0.079 0.000 2.397 142 L HA 0.115 4.455 4.340 0.000 0.000 0.271 142 L C 0.007 176.580 176.870 -0.496 0.000 1.148 142 L CA 0.402 55.041 54.840 -0.335 0.000 0.825 142 L CB 0.701 42.356 42.059 -0.673 0.000 1.117 142 L HN 0.108 nan 8.230 nan 0.000 0.456 143 D N 2.360 122.445 120.400 -0.525 0.000 2.210 143 D HA 0.200 4.840 4.640 0.000 0.000 0.249 143 D C -0.139 175.865 176.300 -0.493 0.000 1.062 143 D CA -0.023 53.775 54.000 -0.336 0.000 0.891 143 D CB 1.054 41.761 40.800 -0.156 0.000 1.186 143 D HN 0.281 nan 8.370 nan 0.000 0.432 144 F N 0.726 120.679 119.950 0.005 0.000 2.974 144 F HA 0.292 4.819 4.527 0.000 0.000 0.357 144 F C 1.634 177.444 175.800 0.017 0.000 1.114 144 F CA -0.414 57.590 58.000 0.008 0.000 1.099 144 F CB -0.073 38.927 39.000 -0.000 0.000 1.205 144 F HN 0.462 nan 8.300 nan 0.000 0.535 145 A N -0.406 122.518 122.820 0.172 0.000 2.252 145 A HA 0.126 4.446 4.320 0.000 0.000 0.207 145 A C 0.740 178.380 177.584 0.094 0.000 1.194 145 A CA 0.775 52.879 52.037 0.112 0.000 0.809 145 A CB -0.435 18.611 19.000 0.077 0.000 0.814 145 A HN 0.103 nan 8.150 nan 0.000 0.482 146 E N -0.813 119.459 120.200 0.120 0.000 2.299 146 E HA 0.378 4.728 4.350 0.000 0.000 0.265 146 E C 0.370 177.053 176.600 0.139 0.000 0.911 146 E CA 0.267 56.729 56.400 0.103 0.000 0.789 146 E CB 1.736 31.483 29.700 0.078 0.000 1.246 146 E HN 0.286 nan 8.360 nan 0.000 0.427 147 S N 0.429 116.201 115.700 0.120 0.000 2.339 147 S HA 0.080 4.550 4.470 0.000 0.000 0.189 147 S C 1.302 176.012 174.600 0.183 0.000 0.966 147 S CA 0.288 58.569 58.200 0.134 0.000 0.925 147 S CB -0.770 62.487 63.200 0.095 0.000 0.890 147 S HN 0.542 nan 8.310 nan 0.000 0.539 148 G N 1.579 110.479 108.800 0.167 0.000 3.101 148 G HA2 0.424 4.384 3.960 0.000 0.000 0.272 148 G HA3 0.424 4.384 3.960 0.000 0.000 0.272 148 G C 0.155 175.216 174.900 0.268 0.000 0.801 148 G CA -0.273 44.963 45.100 0.227 0.000 1.978 148 G HN 0.643 nan 8.290 nan 0.000 0.591 149 Q N 1.131 121.106 119.800 0.292 0.000 2.274 149 Q HA 0.220 4.560 4.340 0.000 0.000 0.172 149 Q C 0.289 176.366 176.000 0.128 0.000 0.613 149 Q CA 0.045 55.956 55.803 0.180 0.000 0.789 149 Q CB 0.860 29.670 28.738 0.121 0.000 1.125 149 Q HN 0.492 nan 8.270 nan 0.000 0.501 150 V N 2.503 122.515 119.914 0.163 0.000 2.313 150 V HA 0.541 4.661 4.120 0.000 0.000 0.278 150 V C -1.358 174.927 176.094 0.319 0.000 1.017 150 V CA -0.484 61.877 62.300 0.101 0.000 0.823 150 V CB 0.268 32.113 31.823 0.037 0.000 1.010 150 V HN 0.487 nan 8.190 nan 0.000 0.443 151 Y N 4.478 124.867 120.300 0.149 0.000 2.773 151 Y HA 0.958 5.508 4.550 0.000 0.000 0.323 151 Y C -1.105 174.621 175.900 -0.289 0.000 1.183 151 Y CA -2.221 55.795 58.100 -0.139 0.000 1.144 151 Y CB 1.607 39.924 38.460 -0.238 0.000 1.340 151 Y HN 0.659 nan 8.280 nan 0.000 0.531 152 F N 0.261 119.875 119.950 -0.559 0.000 2.684 152 F HA 0.656 5.183 4.527 0.000 0.000 0.329 152 F C -1.217 174.141 175.800 -0.737 0.000 1.094 152 F CA -0.829 56.752 58.000 -0.700 0.000 1.116 152 F CB 1.288 39.619 39.000 -1.115 0.000 1.366 152 F HN 1.024 nan 8.300 nan 0.000 0.567 153 G N 5.317 113.602 108.800 -0.859 0.000 2.692 153 G HA2 0.688 4.648 3.960 0.000 0.000 0.291 153 G HA3 0.688 4.648 3.960 0.000 0.000 0.291 153 G C -1.788 172.685 174.900 -0.712 0.000 1.423 153 G CA -0.615 43.970 45.100 -0.860 0.000 0.843 153 G HN 1.081 nan 8.290 nan 0.000 0.486 154 I N -1.623 118.747 120.570 -0.332 0.000 2.846 154 I HA 0.903 5.073 4.170 0.000 0.000 0.307 154 I C -1.197 175.019 176.117 0.165 0.000 1.053 154 I CA -1.459 59.819 61.300 -0.038 0.000 1.050 154 I CB 2.590 40.549 38.000 -0.068 0.000 1.239 154 I HN 0.537 nan 8.210 nan 0.000 0.439 155 I N 3.846 124.587 120.570 0.286 0.000 2.571 155 I HA 0.627 4.797 4.170 0.000 0.000 0.286 155 I C -0.253 175.905 176.117 0.069 0.000 1.134 155 I CA -0.482 60.937 61.300 0.199 0.000 1.052 155 I CB 1.561 39.672 38.000 0.186 0.000 1.237 155 I HN 0.928 nan 8.210 nan 0.000 0.435 156 A N 7.665 130.411 122.820 -0.124 0.000 2.492 156 A HA 0.515 4.835 4.320 0.000 0.000 0.254 156 A C -0.596 176.821 177.584 -0.278 0.000 1.091 156 A CA 0.175 51.862 52.037 -0.583 0.000 0.768 156 A CB -0.123 18.555 19.000 -0.538 0.000 1.028 156 A HN 0.748 nan 8.150 nan 0.000 0.498 157 L N 0.000 121.066 121.223 -0.261 0.000 2.949 157 L HA 0.000 4.340 4.340 0.000 0.000 0.249 157 L CA 0.000 54.769 54.840 -0.119 0.000 0.813 157 L CB 0.000 42.035 42.059 -0.041 0.000 0.961 157 L HN 0.000 nan 8.230 nan 0.000 0.502