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 3it8_1_G DATA FIRST_RESID 6 DATA SEQUENCE RTPSDKPVAH VVANPQAEGQ LQWLNRRANA LLANGVELRD NQLVVPSEGL DATA SEQUENCE YLIYSQVLFK GQGcPSTHVL LTHTISRIAV SYQTKVNLLS AIKSPcQRET DATA SEQUENCE PEGAEAKPWY EPIYLGGVFQ LEKGDRLSAE INRPDYLLFA 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 0.000 176.299 176.300 -0.001 0.000 0.893 6 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 6 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 7 T N 5.452 120.005 114.554 -0.002 0.000 2.751 7 T HA 0.177 4.527 4.350 0.001 0.000 0.290 7 T C -1.392 173.306 174.700 -0.002 0.000 0.919 7 T CA -0.604 61.495 62.100 -0.001 0.000 1.136 7 T CB 0.864 69.730 68.868 -0.003 0.000 0.875 7 T HN 0.323 nan 8.240 nan 0.000 0.532 8 P HA -0.160 nan 4.420 nan 0.000 0.217 8 P C 1.213 178.512 177.300 -0.002 0.000 1.148 8 P CA 1.427 64.527 63.100 0.000 0.000 0.834 8 P CB 0.265 31.967 31.700 0.004 0.000 0.783 9 S N -5.478 110.221 115.700 -0.003 0.000 1.660 9 S HA -0.052 4.419 4.470 0.001 0.000 0.105 9 S C 0.770 175.366 174.600 -0.007 0.000 0.494 9 S CA 0.626 58.823 58.200 -0.006 0.000 1.581 9 S CB -1.060 62.135 63.200 -0.008 0.000 0.827 9 S HN 0.128 nan 8.310 nan 0.000 0.258 10 D N 0.972 121.369 120.400 -0.004 0.000 1.946 10 D HA -0.125 4.515 4.640 0.001 0.000 0.180 10 D C -0.369 175.928 176.300 -0.006 0.000 0.971 10 D CA 1.517 55.514 54.000 -0.004 0.000 1.012 10 D CB -1.579 39.217 40.800 -0.007 0.000 1.219 10 D HN 0.720 nan 8.370 nan 0.000 0.592 11 K N 2.289 122.682 120.400 -0.012 0.000 2.368 11 K HA 0.356 4.676 4.320 0.001 0.000 0.282 11 K C -2.317 174.282 176.600 -0.002 0.000 1.035 11 K CA -1.126 55.148 56.287 -0.022 0.000 0.973 11 K CB 0.823 33.303 32.500 -0.035 0.000 0.957 11 K HN 0.174 nan 8.250 nan 0.000 0.474 12 P HA -0.010 nan 4.420 nan 0.000 0.267 12 P C -0.755 176.586 177.300 0.067 0.000 1.205 12 P CA -0.025 63.110 63.100 0.058 0.000 0.765 12 P CB 1.007 32.786 31.700 0.131 0.000 0.828 13 V N 1.833 121.779 119.914 0.053 0.000 3.178 13 V HA 0.836 4.957 4.120 0.001 0.000 0.302 13 V C -1.879 174.224 176.094 0.015 0.000 1.262 13 V CA -0.720 61.610 62.300 0.050 0.000 1.030 13 V CB 2.224 34.074 31.823 0.045 0.000 1.074 13 V HN 0.811 nan 8.190 nan 0.000 0.438 14 A N 2.752 125.569 122.820 -0.006 0.000 2.565 14 A HA 0.762 5.082 4.320 0.001 0.000 0.298 14 A C -1.823 175.729 177.584 -0.053 0.000 1.062 14 A CA -0.195 51.805 52.037 -0.062 0.000 0.723 14 A CB 1.386 20.283 19.000 -0.173 0.000 1.282 14 A HN 1.742 nan 8.150 nan 0.000 0.400 15 H N 1.039 120.048 119.070 -0.102 0.000 3.108 15 H HA 0.543 5.099 4.556 0.001 0.000 0.301 15 H C -0.744 174.562 175.328 -0.037 0.000 1.139 15 H CA -0.146 55.867 56.048 -0.059 0.000 1.552 15 H CB 1.067 30.866 29.762 0.063 0.000 1.663 15 H HN 1.037 nan 8.280 nan 0.000 0.517 16 V N 2.618 122.317 119.914 -0.358 0.000 2.713 16 V HA 0.753 4.873 4.120 0.001 0.000 0.307 16 V C -0.477 175.599 176.094 -0.031 0.000 1.052 16 V CA -0.719 61.494 62.300 -0.144 0.000 0.967 16 V CB 1.495 33.253 31.823 -0.108 0.000 1.019 16 V HN 0.439 nan 8.190 nan 0.000 0.459 17 V N 2.383 122.435 119.914 0.232 0.000 3.074 17 V HA 0.903 5.024 4.120 0.001 0.000 0.314 17 V C 0.551 176.923 176.094 0.463 0.000 1.117 17 V CA -0.177 62.349 62.300 0.377 0.000 1.014 17 V CB 2.126 34.096 31.823 0.246 0.000 1.057 17 V HN 1.599 nan 8.190 nan 0.000 0.438 18 A N 3.286 126.318 122.820 0.353 0.000 2.440 18 A HA 0.334 4.654 4.320 0.001 0.000 0.251 18 A C 0.221 177.765 177.584 -0.067 0.000 1.089 18 A CA -0.014 52.049 52.037 0.044 0.000 0.779 18 A CB -0.281 18.735 19.000 0.027 0.000 1.022 18 A HN 0.933 nan 8.150 nan 0.000 0.492 19 N N 2.767 121.359 118.700 -0.180 0.000 2.411 19 N HA 0.237 4.978 4.740 0.001 0.000 0.259 19 N C -1.898 173.225 175.510 -0.645 0.000 1.103 19 N CA -1.722 51.166 53.050 -0.269 0.000 0.954 19 N CB 1.000 39.379 38.487 -0.180 0.000 1.085 19 N HN 0.266 nan 8.380 nan 0.000 0.485 20 P HA -0.053 nan 4.420 nan 0.000 0.225 20 P C 0.668 177.562 177.300 -0.676 0.000 1.156 20 P CA 0.649 63.032 63.100 -1.194 0.000 0.787 20 P CB 0.289 31.645 31.700 -0.574 0.000 0.802 21 Q N 0.068 119.643 119.800 -0.374 0.000 2.466 21 Q HA 0.189 4.530 4.340 0.001 0.000 0.210 21 Q C 0.400 176.308 176.000 -0.154 0.000 0.961 21 Q CA 0.083 55.766 55.803 -0.199 0.000 0.953 21 Q CB -0.877 27.783 28.738 -0.131 0.000 1.011 21 Q HN 0.037 nan 8.270 nan 0.000 0.516 22 A N 1.127 123.827 122.820 -0.200 0.000 3.218 22 A HA 0.284 4.605 4.320 0.001 0.000 0.321 22 A C -0.478 177.126 177.584 0.035 0.000 1.012 22 A CA -0.702 51.285 52.037 -0.083 0.000 0.948 22 A CB -0.455 18.491 19.000 -0.091 0.000 1.050 22 A HN 0.461 nan 8.150 nan 0.000 0.492 23 E N 0.017 120.269 120.200 0.086 0.000 2.508 23 E HA 0.279 4.629 4.350 0.001 0.000 0.266 23 E C 1.036 177.694 176.600 0.097 0.000 1.010 23 E CA 0.320 56.839 56.400 0.198 0.000 0.955 23 E CB 0.230 29.995 29.700 0.107 0.000 0.946 23 E HN 1.239 nan 8.360 nan 0.000 0.454 24 G N 2.242 111.076 108.800 0.057 0.000 2.245 24 G HA2 -0.348 3.612 3.960 0.001 0.000 0.264 24 G HA3 -0.348 3.612 3.960 0.001 0.000 0.264 24 G C 0.051 174.935 174.900 -0.027 0.000 0.985 24 G CA 0.875 45.961 45.100 -0.022 0.000 0.625 24 G HN 0.901 nan 8.290 nan 0.000 0.536 25 Q N -1.451 118.356 119.800 0.013 0.000 2.605 25 Q HA 0.812 5.152 4.340 0.001 0.000 0.296 25 Q C -1.159 174.819 176.000 -0.036 0.000 1.056 25 Q CA -1.352 54.433 55.803 -0.030 0.000 0.778 25 Q CB 1.926 30.640 28.738 -0.040 0.000 1.497 25 Q HN 0.623 nan 8.270 nan 0.000 0.443 26 L N 1.728 122.859 121.223 -0.153 0.000 2.356 26 L HA 0.360 4.701 4.340 0.001 0.000 0.264 26 L C -1.157 175.416 176.870 -0.494 0.000 1.029 26 L CA 0.041 54.678 54.840 -0.337 0.000 0.897 26 L CB 1.249 43.047 42.059 -0.434 0.000 1.256 26 L HN 0.739 nan 8.230 nan 0.000 0.444 27 Q N 3.950 123.512 119.800 -0.396 0.000 2.307 27 Q HA 0.329 4.670 4.340 0.001 0.000 0.262 27 Q C -1.598 174.227 176.000 -0.292 0.000 0.961 27 Q CA -0.627 54.991 55.803 -0.308 0.000 0.882 27 Q CB 0.922 29.578 28.738 -0.136 0.000 1.264 27 Q HN 0.671 nan 8.270 nan 0.000 0.446 28 W N 4.839 126.164 121.300 0.042 0.000 2.315 28 W HA 0.434 5.095 4.660 0.001 0.000 0.316 28 W C -0.849 175.684 176.519 0.023 0.000 1.211 28 W CA -0.717 56.658 57.345 0.050 0.000 1.201 28 W CB 0.661 30.183 29.460 0.102 0.000 1.184 28 W HN 0.434 nan 8.180 nan 0.000 0.544 29 L N 1.372 122.760 121.223 0.275 0.000 2.350 29 L HA 0.476 4.816 4.340 0.001 0.000 0.260 29 L C 0.390 177.335 176.870 0.125 0.000 1.015 29 L CA -1.029 53.899 54.840 0.147 0.000 0.821 29 L CB 1.467 43.574 42.059 0.079 0.000 1.370 29 L HN 0.592 nan 8.230 nan 0.000 0.416 30 N N -0.769 117.979 118.700 0.079 0.000 2.159 30 N HA 0.058 4.799 4.740 0.001 0.000 0.217 30 N C 0.327 175.868 175.510 0.052 0.000 1.223 30 N CA -0.592 52.493 53.050 0.060 0.000 0.896 30 N CB 0.316 38.825 38.487 0.036 0.000 1.064 30 N HN 0.659 nan 8.380 nan 0.000 0.518 31 R N 0.661 121.188 120.500 0.046 0.000 4.263 31 R HA 0.341 4.682 4.340 0.001 0.000 0.248 31 R C -0.426 175.895 176.300 0.034 0.000 1.796 31 R CA -0.486 55.634 56.100 0.034 0.000 1.518 31 R CB -0.161 30.154 30.300 0.024 0.000 1.342 31 R HN 0.005 nan 8.270 nan 0.000 0.706 32 R N -0.249 120.279 120.500 0.047 0.000 2.905 32 R HA 0.466 4.807 4.340 0.001 0.000 0.260 32 R C 0.798 177.128 176.300 0.050 0.000 1.086 32 R CA -0.428 55.700 56.100 0.047 0.000 0.978 32 R CB 0.531 30.867 30.300 0.059 0.000 1.215 32 R HN 0.131 nan 8.270 nan 0.000 0.480 33 A N 1.419 124.266 122.820 0.045 0.000 2.127 33 A HA -0.250 4.070 4.320 0.001 0.000 0.225 33 A C 0.565 178.175 177.584 0.043 0.000 1.543 33 A CA 1.950 54.011 52.037 0.039 0.000 0.873 33 A CB -0.594 18.429 19.000 0.039 0.000 0.808 33 A HN 0.671 nan 8.150 nan 0.000 0.510 34 N N 0.365 119.099 118.700 0.056 0.000 3.170 34 N HA 0.512 5.253 4.740 0.001 0.000 0.305 34 N C -0.490 175.082 175.510 0.103 0.000 1.499 34 N CA 0.661 53.740 53.050 0.048 0.000 1.110 34 N CB 0.657 39.151 38.487 0.012 0.000 1.390 34 N HN 0.624 nan 8.380 nan 0.000 0.508 35 A N 0.655 123.546 122.820 0.117 0.000 2.346 35 A HA 0.914 5.235 4.320 0.001 0.000 0.313 35 A C -0.585 177.068 177.584 0.114 0.000 1.140 35 A CA -0.448 51.693 52.037 0.174 0.000 0.826 35 A CB 1.393 20.476 19.000 0.139 0.000 1.332 35 A HN 0.315 nan 8.150 nan 0.000 0.457 36 L N -0.367 120.927 121.223 0.119 0.000 2.466 36 L HA 0.636 4.976 4.340 0.001 0.000 0.258 36 L C -1.630 175.258 176.870 0.029 0.000 0.973 36 L CA -0.623 54.258 54.840 0.068 0.000 0.826 36 L CB 2.452 44.557 42.059 0.077 0.000 1.372 36 L HN 0.592 nan 8.230 nan 0.000 0.409 37 L N 2.685 123.916 121.223 0.014 0.000 2.491 37 L HA 0.751 5.092 4.340 0.001 0.000 0.260 37 L C -1.091 175.780 176.870 0.001 0.000 1.200 37 L CA 0.257 55.092 54.840 -0.008 0.000 0.882 37 L CB 1.004 43.058 42.059 -0.009 0.000 1.058 37 L HN 0.685 nan 8.230 nan 0.000 0.487 38 A N 1.755 124.578 122.820 0.005 0.000 2.530 38 A HA 0.767 5.088 4.320 0.001 0.000 0.288 38 A C 0.017 177.609 177.584 0.014 0.000 1.172 38 A CA -0.350 51.693 52.037 0.010 0.000 0.733 38 A CB 1.062 20.070 19.000 0.012 0.000 1.320 38 A HN 0.530 nan 8.150 nan 0.000 0.419 39 N N -0.583 118.126 118.700 0.014 0.000 2.727 39 N HA -0.223 4.518 4.740 0.001 0.000 0.249 39 N C 0.940 176.464 175.510 0.024 0.000 1.048 39 N CA 2.534 55.594 53.050 0.017 0.000 0.714 39 N CB -1.278 37.219 38.487 0.017 0.000 0.959 39 N HN 2.212 nan 8.380 nan 0.000 0.544 40 G N -2.129 106.682 108.800 0.018 0.000 2.313 40 G HA2 -0.279 3.682 3.960 0.001 0.000 0.215 40 G HA3 -0.279 3.682 3.960 0.001 0.000 0.215 40 G C 0.118 175.026 174.900 0.013 0.000 1.023 40 G CA 0.393 45.504 45.100 0.020 0.000 0.626 40 G HN 1.159 nan 8.290 nan 0.000 0.503 41 V N 1.706 121.627 119.914 0.012 0.000 2.655 41 V HA 0.631 4.752 4.120 0.001 0.000 0.300 41 V C 0.070 176.148 176.094 -0.027 0.000 1.044 41 V CA 0.448 62.739 62.300 -0.015 0.000 1.095 41 V CB 1.150 32.955 31.823 -0.030 0.000 0.952 41 V HN 0.486 nan 8.190 nan 0.000 0.485 42 E N 4.901 125.080 120.200 -0.035 0.000 2.244 42 E HA 0.566 4.916 4.350 0.001 0.000 0.266 42 E C -1.315 175.266 176.600 -0.032 0.000 0.914 42 E CA -1.013 55.372 56.400 -0.025 0.000 0.794 42 E CB 2.300 31.993 29.700 -0.013 0.000 1.210 42 E HN 0.634 nan 8.360 nan 0.000 0.414 43 L N 2.394 123.609 121.223 -0.012 0.000 2.301 43 L HA 0.374 4.714 4.340 0.001 0.000 0.278 43 L C -0.952 175.936 176.870 0.029 0.000 1.022 43 L CA -0.093 54.752 54.840 0.008 0.000 0.854 43 L CB 0.388 42.461 42.059 0.024 0.000 1.226 43 L HN 0.461 nan 8.230 nan 0.000 0.429 44 R N 3.763 124.282 120.500 0.032 0.000 2.534 44 R HA 0.356 4.697 4.340 0.001 0.000 0.301 44 R C -0.597 175.731 176.300 0.047 0.000 0.961 44 R CA -0.397 55.721 56.100 0.031 0.000 0.871 44 R CB 0.982 31.291 30.300 0.015 0.000 1.170 44 R HN 0.697 nan 8.270 nan 0.000 0.446 45 D N 3.021 123.448 120.400 0.045 0.000 2.737 45 D HA -0.257 4.384 4.640 0.001 0.000 0.233 45 D C -0.374 175.973 176.300 0.079 0.000 1.155 45 D CA 1.567 55.595 54.000 0.047 0.000 0.667 45 D CB -0.787 40.032 40.800 0.031 0.000 1.060 45 D HN 0.888 nan 8.370 nan 0.000 0.427 46 N N -0.631 118.139 118.700 0.118 0.000 2.776 46 N HA -0.232 4.509 4.740 0.001 0.000 0.250 46 N C -0.946 174.732 175.510 0.280 0.000 1.112 46 N CA 1.593 54.773 53.050 0.216 0.000 0.733 46 N CB -0.427 38.161 38.487 0.167 0.000 1.097 46 N HN 0.608 nan 8.380 nan 0.000 0.558 47 Q N -0.201 119.705 119.800 0.177 0.000 2.397 47 Q HA 0.545 4.886 4.340 0.001 0.000 0.275 47 Q C -0.539 175.506 176.000 0.074 0.000 1.090 47 Q CA -0.902 54.997 55.803 0.160 0.000 0.809 47 Q CB 1.825 30.618 28.738 0.093 0.000 1.362 47 Q HN 0.158 nan 8.270 nan 0.000 0.431 48 L N 1.512 122.750 121.223 0.026 0.000 2.326 48 L HA 0.467 4.808 4.340 0.001 0.000 0.278 48 L C -0.612 176.201 176.870 -0.094 0.000 1.092 48 L CA -0.823 53.944 54.840 -0.121 0.000 0.810 48 L CB 1.020 42.868 42.059 -0.352 0.000 1.153 48 L HN 0.306 nan 8.230 nan 0.000 0.439 49 V N 3.927 123.786 119.914 -0.092 0.000 2.378 49 V HA 0.252 4.373 4.120 0.001 0.000 0.288 49 V C 0.201 176.233 176.094 -0.103 0.000 1.016 49 V CA -0.753 61.497 62.300 -0.083 0.000 0.840 49 V CB 1.796 33.592 31.823 -0.045 0.000 0.994 49 V HN 0.404 nan 8.190 nan 0.000 0.431 50 V N 8.420 128.241 119.914 -0.154 0.000 2.585 50 V HA 0.151 4.272 4.120 0.001 0.000 0.296 50 V C -0.821 175.240 176.094 -0.055 0.000 1.035 50 V CA -0.435 61.755 62.300 -0.182 0.000 1.084 50 V CB 1.582 33.171 31.823 -0.391 0.000 0.953 50 V HN 0.825 nan 8.190 nan 0.000 0.483 51 P HA 0.088 nan 4.420 nan 0.000 0.257 51 P C 0.032 177.374 177.300 0.070 0.000 1.241 51 P CA 0.352 63.478 63.100 0.043 0.000 0.816 51 P CB 0.659 32.388 31.700 0.049 0.000 1.150 52 S N -1.849 113.925 115.700 0.123 0.000 2.567 52 S HA 0.315 4.785 4.470 0.001 0.000 0.270 52 S C -0.577 174.133 174.600 0.184 0.000 1.152 52 S CA -0.927 57.349 58.200 0.127 0.000 0.835 52 S CB 1.331 64.596 63.200 0.109 0.000 1.115 52 S HN -0.197 nan 8.310 nan 0.000 0.459 53 E N 0.371 120.648 120.200 0.128 0.000 2.437 53 E HA 0.502 4.852 4.350 0.001 0.000 0.263 53 E C 0.590 177.301 176.600 0.184 0.000 1.030 53 E CA 0.963 57.445 56.400 0.136 0.000 0.934 53 E CB 0.588 30.337 29.700 0.082 0.000 0.943 53 E HN 1.218 nan 8.360 nan 0.000 0.444 54 G N 0.451 109.384 108.800 0.222 0.000 2.352 54 G HA2 0.168 4.129 3.960 0.001 0.000 0.302 54 G HA3 0.168 4.129 3.960 0.001 0.000 0.302 54 G C -1.836 173.200 174.900 0.226 0.000 1.370 54 G CA -1.030 44.164 45.100 0.157 0.000 0.918 54 G HN 0.234 nan 8.290 nan 0.000 0.610 55 L N 0.456 121.710 121.223 0.051 0.000 2.276 55 L HA 0.758 5.098 4.340 0.001 0.000 0.286 55 L C -0.814 176.062 176.870 0.009 0.000 1.061 55 L CA -0.856 54.038 54.840 0.090 0.000 0.807 55 L CB 0.475 42.544 42.059 0.016 0.000 1.177 55 L HN 0.507 nan 8.230 nan 0.000 0.429 56 Y N 3.562 123.921 120.300 0.099 0.000 2.477 56 Y HA 0.510 5.060 4.550 0.001 0.000 0.347 56 Y C -0.412 175.583 175.900 0.157 0.000 0.981 56 Y CA -1.100 57.066 58.100 0.109 0.000 1.033 56 Y CB 1.956 40.474 38.460 0.097 0.000 1.245 56 Y HN 0.358 nan 8.280 nan 0.000 0.455 57 L N 4.897 126.293 121.223 0.289 0.000 2.265 57 L HA 0.611 4.952 4.340 0.001 0.000 0.288 57 L C -1.137 175.947 176.870 0.355 0.000 1.058 57 L CA -0.300 54.717 54.840 0.294 0.000 0.809 57 L CB -0.081 42.120 42.059 0.236 0.000 1.179 57 L HN 0.489 nan 8.230 nan 0.000 0.429 58 I N 6.604 127.394 120.570 0.368 0.000 2.474 58 I HA 0.499 4.670 4.170 0.001 0.000 0.294 58 I C -1.029 175.263 176.117 0.291 0.000 1.005 58 I CA -0.804 60.640 61.300 0.239 0.000 1.113 58 I CB 1.601 39.704 38.000 0.172 0.000 1.289 58 I HN 0.724 nan 8.210 nan 0.000 0.436 59 Y N 3.142 123.527 120.300 0.140 0.000 2.656 59 Y HA 0.801 5.352 4.550 0.001 0.000 0.334 59 Y C -0.888 175.047 175.900 0.059 0.000 1.179 59 Y CA -1.126 56.994 58.100 0.032 0.000 1.050 59 Y CB 1.641 40.160 38.460 0.098 0.000 1.308 59 Y HN 0.489 nan 8.280 nan 0.000 0.456 60 S N 1.193 116.852 115.700 -0.069 0.000 2.558 60 S HA 0.456 4.926 4.470 0.001 0.000 0.277 60 S C -2.323 172.175 174.600 -0.170 0.000 1.143 60 S CA -0.618 57.535 58.200 -0.078 0.000 0.865 60 S CB 1.949 65.104 63.200 -0.076 0.000 1.102 60 S HN 1.030 nan 8.310 nan 0.000 0.454 61 Q N 2.484 122.066 119.800 -0.362 0.000 2.315 61 Q HA 0.675 5.016 4.340 0.001 0.000 0.273 61 Q C -1.538 174.257 176.000 -0.341 0.000 1.053 61 Q CA -0.799 54.812 55.803 -0.321 0.000 0.817 61 Q CB 1.997 30.453 28.738 -0.471 0.000 1.326 61 Q HN 0.853 nan 8.270 nan 0.000 0.423 62 V N 1.297 120.991 119.914 -0.367 0.000 2.914 62 V HA 0.712 4.832 4.120 0.001 0.000 0.314 62 V C -1.244 174.618 176.094 -0.387 0.000 1.084 62 V CA -0.945 61.055 62.300 -0.500 0.000 0.963 62 V CB 1.991 33.268 31.823 -0.910 0.000 1.025 62 V HN 0.815 nan 8.190 nan 0.000 0.432 63 L N 3.867 124.861 121.223 -0.382 0.000 2.343 63 L HA 0.634 4.974 4.340 0.001 0.000 0.278 63 L C -1.380 175.313 176.870 -0.296 0.000 0.996 63 L CA -0.371 54.358 54.840 -0.186 0.000 0.831 63 L CB 1.378 43.434 42.059 -0.006 0.000 1.232 63 L HN 0.758 nan 8.230 nan 0.000 0.413 64 F N 4.326 124.291 119.950 0.026 0.000 2.379 64 F HA 0.503 5.030 4.527 0.001 0.000 0.332 64 F C 0.261 175.944 175.800 -0.195 0.000 1.096 64 F CA -0.345 57.646 58.000 -0.014 0.000 1.105 64 F CB 1.447 40.537 39.000 0.150 0.000 1.189 64 F HN 0.311 nan 8.300 nan 0.000 0.515 65 K N 1.319 121.515 120.400 -0.340 0.000 2.525 65 K HA 0.733 5.054 4.320 0.001 0.000 0.254 65 K C -1.243 174.609 176.600 -1.247 0.000 0.934 65 K CA -0.677 55.042 56.287 -0.948 0.000 0.802 65 K CB 2.173 34.209 32.500 -0.774 0.000 1.295 65 K HN 0.845 nan 8.250 nan 0.000 0.433 66 G N 2.523 110.055 108.800 -2.113 0.000 2.682 66 G HA2 0.288 4.248 3.960 0.001 0.000 0.300 66 G HA3 0.288 4.248 3.960 0.001 0.000 0.300 66 G C -1.495 172.828 174.900 -0.962 0.000 1.391 66 G CA -0.537 43.709 45.100 -1.422 0.000 0.990 66 G HN 0.390 nan 8.290 nan 0.000 0.501 67 Q N 0.922 120.520 119.800 -0.335 0.000 2.294 67 Q HA 0.510 4.850 4.340 0.001 0.000 0.257 67 Q C 0.980 176.990 176.000 0.018 0.000 0.955 67 Q CA 0.557 56.268 55.803 -0.154 0.000 0.936 67 Q CB 1.175 29.862 28.738 -0.085 0.000 1.188 67 Q HN 1.467 nan 8.270 nan 0.000 0.420 68 G N 1.923 110.773 108.800 0.083 0.000 2.668 68 G HA2 -0.272 3.689 3.960 0.001 0.000 0.266 68 G HA3 -0.272 3.689 3.960 0.001 0.000 0.266 68 G C -0.443 174.619 174.900 0.270 0.000 1.328 68 G CA -0.247 44.950 45.100 0.160 0.000 0.911 68 G HN 0.718 nan 8.290 nan 0.000 0.567 69 c N 1.294 119.999 118.600 0.175 0.000 2.411 69 c HA 0.726 5.297 4.570 0.001 0.000 0.330 69 c C -0.910 173.246 174.090 0.110 0.000 1.224 69 c CA -0.525 55.889 56.329 0.141 0.000 1.770 69 c CB 1.477 44.011 42.510 0.040 0.000 2.297 69 c HN 0.782 nan 8.230 nan 0.000 0.507 70 P HA 0.219 nan 4.420 nan 0.000 0.333 70 P C -0.248 177.083 177.300 0.052 0.000 1.343 70 P CA -0.136 63.023 63.100 0.098 0.000 0.761 70 P CB 0.318 32.098 31.700 0.134 0.000 1.701 71 S N -2.561 113.166 115.700 0.045 0.000 2.758 71 S HA 0.415 4.885 4.470 0.001 0.000 0.292 71 S C 0.586 175.206 174.600 0.034 0.000 1.131 71 S CA 0.258 58.478 58.200 0.033 0.000 0.997 71 S CB -0.479 62.739 63.200 0.029 0.000 1.111 71 S HN 0.536 nan 8.310 nan 0.000 0.552 72 T N 1.440 116.016 114.554 0.037 0.000 10.909 72 T HA -0.340 4.011 4.350 0.001 0.000 0.342 72 T C -0.053 174.715 174.700 0.114 0.000 1.535 72 T CA 2.519 64.652 62.100 0.054 0.000 1.971 72 T CB -1.573 67.325 68.868 0.049 0.000 2.334 72 T HN 0.957 nan 8.240 nan 0.000 0.558 73 H N -0.133 118.913 119.070 -0.039 0.000 3.029 73 H HA 0.603 5.160 4.556 0.001 0.000 0.358 73 H C -1.595 173.694 175.328 -0.064 0.000 1.129 73 H CA -0.486 55.523 56.048 -0.065 0.000 1.230 73 H CB 1.498 31.221 29.762 -0.065 0.000 1.827 73 H HN 0.371 nan 8.280 nan 0.000 0.530 74 V N 5.863 125.492 119.914 -0.477 0.000 2.495 74 V HA 0.384 4.504 4.120 0.001 0.000 0.298 74 V C -0.322 175.496 176.094 -0.460 0.000 1.031 74 V CA -0.730 61.369 62.300 -0.335 0.000 0.871 74 V CB 1.584 33.261 31.823 -0.244 0.000 0.988 74 V HN 0.570 nan 8.190 nan 0.000 0.432 75 L N 5.566 126.632 121.223 -0.261 0.000 2.322 75 L HA 0.615 4.956 4.340 0.001 0.000 0.281 75 L C -0.827 175.897 176.870 -0.244 0.000 1.014 75 L CA -0.530 54.171 54.840 -0.232 0.000 0.815 75 L CB 1.838 43.834 42.059 -0.104 0.000 1.247 75 L HN 0.415 nan 8.230 nan 0.000 0.421 76 L N 2.937 123.965 121.223 -0.325 0.000 2.313 76 L HA 0.588 4.929 4.340 0.001 0.000 0.283 76 L C 0.029 176.773 176.870 -0.211 0.000 1.013 76 L CA -0.417 54.137 54.840 -0.477 0.000 0.816 76 L CB 1.955 43.456 42.059 -0.931 0.000 1.236 76 L HN 0.616 nan 8.230 nan 0.000 0.419 77 T N -1.339 113.176 114.554 -0.065 0.000 2.876 77 T HA 0.451 4.801 4.350 0.001 0.000 0.289 77 T C -1.006 173.849 174.700 0.258 0.000 1.014 77 T CA -0.695 61.456 62.100 0.086 0.000 0.986 77 T CB 1.832 70.731 68.868 0.052 0.000 1.021 77 T HN 0.682 nan 8.240 nan 0.000 0.458 78 H N 0.997 120.141 119.070 0.123 0.000 2.667 78 H HA 0.615 5.171 4.556 0.001 0.000 0.353 78 H C -1.320 174.026 175.328 0.030 0.000 1.072 78 H CA -0.651 55.461 56.048 0.107 0.000 1.214 78 H CB 2.007 31.845 29.762 0.126 0.000 1.600 78 H HN 0.990 nan 8.280 nan 0.000 0.527 79 T N 5.222 119.751 114.554 -0.042 0.000 3.041 79 T HA 0.351 4.702 4.350 0.001 0.000 0.321 79 T C -1.236 173.324 174.700 -0.234 0.000 1.184 79 T CA -0.727 61.271 62.100 -0.170 0.000 1.050 79 T CB 1.033 69.867 68.868 -0.056 0.000 1.159 79 T HN 0.473 nan 8.240 nan 0.000 0.469 80 I N 3.830 124.233 120.570 -0.279 0.000 2.339 80 I HA 0.441 4.612 4.170 0.001 0.000 0.290 80 I C 0.348 176.338 176.117 -0.212 0.000 0.994 80 I CA -0.625 60.504 61.300 -0.284 0.000 1.191 80 I CB 1.808 39.629 38.000 -0.297 0.000 1.343 80 I HN 0.597 nan 8.210 nan 0.000 0.458 81 S N 5.928 121.527 115.700 -0.169 0.000 2.638 81 S HA 0.619 5.089 4.470 0.001 0.000 0.298 81 S C -0.366 174.158 174.600 -0.127 0.000 1.111 81 S CA -0.754 57.368 58.200 -0.130 0.000 1.027 81 S CB 2.065 65.215 63.200 -0.083 0.000 1.064 81 S HN 0.597 nan 8.310 nan 0.000 0.525 82 R N 1.193 121.623 120.500 -0.116 0.000 2.534 82 R HA 0.635 4.975 4.340 0.001 0.000 0.301 82 R C -1.405 174.864 176.300 -0.052 0.000 0.961 82 R CA -0.700 55.341 56.100 -0.098 0.000 0.871 82 R CB 0.728 30.954 30.300 -0.123 0.000 1.170 82 R HN 0.611 nan 8.270 nan 0.000 0.446 83 I N 2.856 123.399 120.570 -0.046 0.000 2.437 83 I HA 0.533 4.704 4.170 0.001 0.000 0.279 83 I C -0.682 175.421 176.117 -0.024 0.000 1.028 83 I CA -0.455 60.821 61.300 -0.040 0.000 1.142 83 I CB 1.470 39.439 38.000 -0.051 0.000 1.266 83 I HN 0.732 nan 8.210 nan 0.000 0.461 84 A N 5.191 128.018 122.820 0.012 0.000 2.386 84 A HA 0.455 4.775 4.320 0.001 0.000 0.248 84 A C 1.163 178.764 177.584 0.029 0.000 1.082 84 A CA -0.150 51.907 52.037 0.033 0.000 0.789 84 A CB 0.592 19.644 19.000 0.087 0.000 1.025 84 A HN 0.784 nan 8.150 nan 0.000 0.490 85 V N 1.713 121.640 119.914 0.023 0.000 2.490 85 V HA -0.141 3.979 4.120 0.001 0.000 0.250 85 V C 2.054 178.172 176.094 0.041 0.000 1.061 85 V CA 2.485 64.796 62.300 0.019 0.000 1.064 85 V CB -0.448 31.384 31.823 0.015 0.000 0.670 85 V HN 0.838 nan 8.190 nan 0.000 0.461 86 S N -1.919 113.822 115.700 0.069 0.000 2.605 86 S HA 0.198 4.669 4.470 0.001 0.000 0.217 86 S C 0.134 174.848 174.600 0.190 0.000 0.958 86 S CA -0.079 58.178 58.200 0.095 0.000 0.919 86 S CB -0.178 63.067 63.200 0.074 0.000 0.780 86 S HN 0.703 nan 8.310 nan 0.000 0.507 87 Y N 1.306 121.604 120.300 -0.003 0.000 2.681 87 Y HA 0.219 4.770 4.550 0.001 0.000 0.280 87 Y C -0.592 175.304 175.900 -0.007 0.000 1.079 87 Y CA -0.753 57.345 58.100 -0.003 0.000 1.292 87 Y CB 0.059 38.519 38.460 -0.001 0.000 1.126 87 Y HN -0.123 nan 8.280 nan 0.000 0.553 88 Q N 2.526 122.216 119.800 -0.182 0.000 2.636 88 Q HA 0.138 4.479 4.340 0.001 0.000 0.214 88 Q C -0.797 175.019 176.000 -0.308 0.000 1.297 88 Q CA 1.014 56.701 55.803 -0.194 0.000 0.871 88 Q CB -0.156 28.507 28.738 -0.124 0.000 1.690 88 Q HN 0.469 nan 8.270 nan 0.000 0.527 89 T N 0.527 114.879 114.554 -0.336 0.000 3.097 89 T HA 0.243 4.594 4.350 0.001 0.000 0.332 89 T C -0.622 173.992 174.700 -0.143 0.000 1.269 89 T CA -1.016 60.907 62.100 -0.295 0.000 1.076 89 T CB 1.290 69.864 68.868 -0.489 0.000 1.209 89 T HN 0.164 nan 8.240 nan 0.000 0.474 90 K N 2.348 122.695 120.400 -0.089 0.000 2.436 90 K HA 0.376 4.697 4.320 0.001 0.000 0.282 90 K C 0.028 176.616 176.600 -0.021 0.000 1.044 90 K CA -0.197 56.060 56.287 -0.050 0.000 1.028 90 K CB 0.259 32.733 32.500 -0.043 0.000 0.919 90 K HN 0.485 nan 8.250 nan 0.000 0.474 91 V N 0.994 120.903 119.914 -0.007 0.000 2.531 91 V HA 0.345 4.466 4.120 0.001 0.000 0.301 91 V C -0.547 175.532 176.094 -0.025 0.000 1.034 91 V CA -1.369 60.943 62.300 0.019 0.000 0.865 91 V CB 1.643 33.511 31.823 0.076 0.000 0.995 91 V HN 0.532 nan 8.190 nan 0.000 0.424 92 N N 3.786 122.473 118.700 -0.022 0.000 2.497 92 N HA 0.396 5.137 4.740 0.001 0.000 0.268 92 N C 0.645 176.117 175.510 -0.064 0.000 1.171 92 N CA -0.164 52.856 53.050 -0.050 0.000 0.948 92 N CB 1.739 40.210 38.487 -0.027 0.000 1.069 92 N HN 0.798 nan 8.380 nan 0.000 0.460 93 L N 1.142 122.273 121.223 -0.153 0.000 2.362 93 L HA 0.301 4.642 4.340 0.001 0.000 0.204 93 L C 0.225 177.073 176.870 -0.036 0.000 1.060 93 L CA 0.675 55.376 54.840 -0.231 0.000 0.827 93 L CB 0.110 41.695 42.059 -0.791 0.000 1.027 93 L HN 0.280 nan 8.230 nan 0.000 0.474 94 L N -1.085 120.088 121.223 -0.084 0.000 2.422 94 L HA 0.562 4.903 4.340 0.001 0.000 0.264 94 L C -0.722 176.102 176.870 -0.077 0.000 0.984 94 L CA -0.260 54.570 54.840 -0.016 0.000 0.819 94 L CB 2.205 44.255 42.059 -0.016 0.000 1.330 94 L HN -0.165 nan 8.230 nan 0.000 0.410 95 S N 1.346 117.026 115.700 -0.034 0.000 2.543 95 S HA 0.920 5.391 4.470 0.001 0.000 0.274 95 S C -1.766 172.841 174.600 0.012 0.000 1.149 95 S CA -0.031 58.149 58.200 -0.035 0.000 0.866 95 S CB 1.922 65.113 63.200 -0.015 0.000 1.111 95 S HN 0.929 nan 8.310 nan 0.000 0.457 96 A N 3.224 126.067 122.820 0.038 0.000 2.587 96 A HA 0.904 5.224 4.320 0.001 0.000 0.293 96 A C -1.556 176.076 177.584 0.080 0.000 1.087 96 A CA -0.663 51.416 52.037 0.070 0.000 0.692 96 A CB 1.164 20.225 19.000 0.102 0.000 1.291 96 A HN 0.802 nan 8.150 nan 0.000 0.407 97 I N 0.160 120.764 120.570 0.058 0.000 2.730 97 I HA 0.589 4.759 4.170 0.001 0.000 0.298 97 I C -0.420 175.703 176.117 0.010 0.000 1.089 97 I CA -0.638 60.678 61.300 0.027 0.000 1.041 97 I CB 2.568 40.574 38.000 0.010 0.000 1.235 97 I HN 0.672 nan 8.210 nan 0.000 0.423 98 K N 2.562 122.934 120.400 -0.045 0.000 2.535 98 K HA 0.453 4.773 4.320 0.001 0.000 0.251 98 K C -1.034 175.458 176.600 -0.180 0.000 0.942 98 K CA -0.495 55.747 56.287 -0.074 0.000 0.798 98 K CB 1.947 34.427 32.500 -0.033 0.000 1.267 98 K HN 0.693 nan 8.250 nan 0.000 0.434 99 S N 3.836 119.434 115.700 -0.169 0.000 2.488 99 S HA 0.317 4.787 4.470 0.001 0.000 0.310 99 S C -1.437 172.945 174.600 -0.364 0.000 1.093 99 S CA -1.117 56.922 58.200 -0.268 0.000 1.129 99 S CB 0.881 64.056 63.200 -0.041 0.000 0.989 99 S HN 0.513 nan 8.310 nan 0.000 0.479 100 P HA -0.007 nan 4.420 nan 0.000 0.205 100 P C 0.013 176.883 177.300 -0.717 0.000 1.203 100 P CA 0.400 62.987 63.100 -0.853 0.000 0.926 100 P CB -0.219 30.456 31.700 -1.707 0.000 0.767 101 c N 1.819 119.951 118.600 -0.780 0.000 2.416 101 c HA 0.180 4.751 4.570 0.001 0.000 0.355 101 c C 1.340 175.295 174.090 -0.226 0.000 1.211 101 c CA -0.197 55.857 56.329 -0.458 0.000 1.699 101 c CB -1.467 40.817 42.510 -0.378 0.000 2.310 101 c HN 0.328 nan 8.230 nan 0.000 0.539 102 Q N 2.026 121.773 119.800 -0.088 0.000 2.380 102 Q HA 0.064 4.405 4.340 0.001 0.000 0.254 102 Q C 1.323 177.366 176.000 0.071 0.000 0.927 102 Q CA -0.025 55.824 55.803 0.076 0.000 0.950 102 Q CB -0.247 28.494 28.738 0.006 0.000 1.206 102 Q HN 0.636 nan 8.270 nan 0.000 0.414 103 R N 0.554 121.118 120.500 0.106 0.000 3.922 103 R HA -0.261 4.080 4.340 0.001 0.000 0.447 103 R C 0.991 177.299 176.300 0.013 0.000 1.035 103 R CA 1.832 57.971 56.100 0.064 0.000 1.289 103 R CB -1.589 28.735 30.300 0.040 0.000 1.906 103 R HN 0.575 nan 8.270 nan 0.000 0.540 104 E N 0.392 120.589 120.200 -0.006 0.000 2.108 104 E HA -0.230 4.121 4.350 0.001 0.000 0.203 104 E C 0.400 177.003 176.600 0.004 0.000 1.022 104 E CA 1.901 58.297 56.400 -0.006 0.000 0.823 104 E CB -1.312 28.379 29.700 -0.016 0.000 0.744 104 E HN 0.980 nan 8.360 nan 0.000 0.456 105 T N -0.302 114.256 114.554 0.007 0.000 0.578 105 T HA -0.118 4.232 4.350 0.001 0.000 0.769 105 T C -2.553 172.162 174.700 0.025 0.000 0.992 105 T CA 0.027 62.139 62.100 0.021 0.000 4.055 105 T CB -1.497 67.382 68.868 0.020 0.000 2.290 105 T HN -0.007 nan 8.240 nan 0.000 0.395 106 P HA 0.032 nan 4.420 nan 0.000 0.253 106 P C 1.204 178.520 177.300 0.026 0.000 1.159 106 P CA 0.284 63.405 63.100 0.035 0.000 0.779 106 P CB 0.518 32.243 31.700 0.043 0.000 0.745 107 E N 3.626 123.840 120.200 0.022 0.000 2.114 107 E HA -0.235 4.115 4.350 0.001 0.000 0.199 107 E C 1.322 177.932 176.600 0.016 0.000 1.008 107 E CA 2.335 58.745 56.400 0.017 0.000 0.810 107 E CB -0.295 29.414 29.700 0.015 0.000 0.739 107 E HN 0.648 nan 8.360 nan 0.000 0.456 108 G N -1.311 107.500 108.800 0.019 0.000 3.578 108 G HA2 0.103 4.064 3.960 0.001 0.000 0.220 108 G HA3 0.103 4.064 3.960 0.001 0.000 0.220 108 G C -0.130 174.781 174.900 0.017 0.000 0.933 108 G CA 0.176 45.286 45.100 0.017 0.000 0.847 108 G HN 0.576 nan 8.290 nan 0.000 0.612 109 A N 0.454 123.285 122.820 0.019 0.000 2.385 109 A HA 0.818 5.139 4.320 0.001 0.000 0.290 109 A C 0.354 177.951 177.584 0.022 0.000 1.094 109 A CA 0.754 52.803 52.037 0.018 0.000 0.729 109 A CB 1.328 20.337 19.000 0.016 0.000 1.194 109 A HN 0.616 nan 8.150 nan 0.000 0.442 110 E N 0.666 120.881 120.200 0.024 0.000 2.460 110 E HA -0.070 4.281 4.350 0.001 0.000 0.267 110 E C 0.311 176.932 176.600 0.035 0.000 1.267 110 E CA 1.558 57.975 56.400 0.029 0.000 1.227 110 E CB -1.638 28.080 29.700 0.030 0.000 1.943 110 E HN 2.692 nan 8.360 nan 0.000 0.605 111 A N 1.106 123.952 122.820 0.044 0.000 2.598 111 A HA -0.023 4.298 4.320 0.001 0.000 0.261 111 A C -0.188 177.435 177.584 0.066 0.000 1.326 111 A CA 1.312 53.385 52.037 0.060 0.000 0.710 111 A CB -1.289 17.746 19.000 0.058 0.000 1.147 111 A HN 0.242 nan 8.150 nan 0.000 0.337 112 K N 2.054 122.500 120.400 0.077 0.000 2.187 112 K HA 0.572 4.893 4.320 0.001 0.000 0.247 112 K C -1.696 174.961 176.600 0.094 0.000 1.019 112 K CA -0.660 55.675 56.287 0.081 0.000 0.893 112 K CB 0.195 32.751 32.500 0.092 0.000 1.025 112 K HN 0.593 nan 8.250 nan 0.000 0.500 113 P HA 0.226 nan 4.420 nan 0.000 0.279 113 P C -1.059 176.281 177.300 0.068 0.000 1.252 113 P CA -0.545 62.523 63.100 -0.053 0.000 0.811 113 P CB 0.618 32.254 31.700 -0.107 0.000 1.035 114 W N 1.121 122.360 121.300 -0.102 0.000 2.844 114 W HA 0.527 5.187 4.660 0.001 0.000 0.340 114 W C -2.270 174.156 176.519 -0.155 0.000 1.093 114 W CA -1.057 56.272 57.345 -0.027 0.000 1.212 114 W CB 0.432 29.859 29.460 -0.055 0.000 1.422 114 W HN 0.256 nan 8.180 nan 0.000 0.515 115 Y N 1.405 121.895 120.300 0.317 0.000 2.409 115 Y HA 0.419 4.969 4.550 0.001 0.000 0.343 115 Y C -0.473 175.627 175.900 0.335 0.000 0.973 115 Y CA -1.008 57.231 58.100 0.231 0.000 1.064 115 Y CB 2.366 40.889 38.460 0.106 0.000 1.207 115 Y HN 0.395 nan 8.280 nan 0.000 0.452 116 E N 4.964 125.462 120.200 0.497 0.000 2.343 116 E HA 0.392 4.743 4.350 0.001 0.000 0.260 116 E C -3.017 173.800 176.600 0.362 0.000 0.908 116 E CA -2.267 54.365 56.400 0.388 0.000 0.814 116 E CB 2.021 31.929 29.700 0.347 0.000 1.302 116 E HN 0.179 nan 8.360 nan 0.000 0.408 117 P HA 0.531 nan 4.420 nan 0.000 0.287 117 P C -0.637 176.798 177.300 0.226 0.000 1.279 117 P CA -0.613 62.612 63.100 0.209 0.000 0.867 117 P CB 1.640 33.448 31.700 0.180 0.000 1.127 118 I N 1.502 122.200 120.570 0.212 0.000 2.571 118 I HA 0.307 4.478 4.170 0.001 0.000 0.289 118 I C -1.058 175.248 176.117 0.315 0.000 1.115 118 I CA -0.854 60.608 61.300 0.271 0.000 1.045 118 I CB 2.312 40.512 38.000 0.332 0.000 1.238 118 I HN 0.349 nan 8.210 nan 0.000 0.424 119 Y N 6.770 127.183 120.300 0.187 0.000 2.409 119 Y HA 0.750 5.300 4.550 0.001 0.000 0.339 119 Y C -1.542 174.456 175.900 0.164 0.000 1.033 119 Y CA -0.723 57.486 58.100 0.182 0.000 1.094 119 Y CB 1.513 40.071 38.460 0.163 0.000 1.210 119 Y HN 0.412 nan 8.280 nan 0.000 0.456 120 L N 3.884 124.859 121.223 -0.414 0.000 2.431 120 L HA 0.876 5.217 4.340 0.001 0.000 0.266 120 L C -0.634 176.077 176.870 -0.265 0.000 0.978 120 L CA -0.493 54.215 54.840 -0.221 0.000 0.822 120 L CB 2.307 44.188 42.059 -0.296 0.000 1.310 120 L HN 0.783 nan 8.230 nan 0.000 0.409 121 G N 0.864 109.697 108.800 0.055 0.000 2.691 121 G HA2 0.659 4.619 3.960 0.001 0.000 0.298 121 G HA3 0.659 4.619 3.960 0.001 0.000 0.298 121 G C -1.296 173.764 174.900 0.266 0.000 1.471 121 G CA 0.080 45.304 45.100 0.206 0.000 0.912 121 G HN 0.902 nan 8.290 nan 0.000 0.553 122 G N -1.152 107.845 108.800 0.329 0.000 2.523 122 G HA2 0.660 4.621 3.960 0.001 0.000 0.291 122 G HA3 0.660 4.621 3.960 0.001 0.000 0.291 122 G C -1.662 173.337 174.900 0.166 0.000 1.450 122 G CA -0.366 44.861 45.100 0.212 0.000 0.790 122 G HN 1.195 nan 8.290 nan 0.000 0.496 123 V N 0.313 120.113 119.914 -0.191 0.000 2.472 123 V HA 0.791 4.911 4.120 0.001 0.000 0.290 123 V C -0.814 174.980 176.094 -0.501 0.000 1.037 123 V CA -0.274 61.951 62.300 -0.126 0.000 0.908 123 V CB 0.828 32.604 31.823 -0.078 0.000 0.985 123 V HN 0.538 nan 8.190 nan 0.000 0.454 124 F N 1.391 121.408 119.950 0.113 0.000 2.613 124 F HA 0.468 4.996 4.527 0.001 0.000 0.310 124 F C -0.024 175.852 175.800 0.127 0.000 1.085 124 F CA -0.869 57.190 58.000 0.097 0.000 0.945 124 F CB 1.833 40.878 39.000 0.075 0.000 1.298 124 F HN 0.229 nan 8.300 nan 0.000 0.455 125 Q N 2.266 122.230 119.800 0.273 0.000 2.294 125 Q HA 0.465 4.805 4.340 0.001 0.000 0.257 125 Q C -1.348 174.770 176.000 0.196 0.000 0.955 125 Q CA -0.350 55.575 55.803 0.203 0.000 0.936 125 Q CB 1.321 30.138 28.738 0.131 0.000 1.188 125 Q HN 0.470 nan 8.270 nan 0.000 0.420 126 L N 2.581 123.922 121.223 0.196 0.000 2.354 126 L HA 0.438 4.779 4.340 0.001 0.000 0.269 126 L C 0.138 177.053 176.870 0.075 0.000 1.005 126 L CA -0.451 54.434 54.840 0.076 0.000 0.819 126 L CB 1.874 43.863 42.059 -0.116 0.000 1.311 126 L HN 0.534 nan 8.230 nan 0.000 0.423 127 E N 0.956 121.172 120.200 0.027 0.000 2.248 127 E HA 0.268 4.618 4.350 0.001 0.000 0.272 127 E C -0.692 175.914 176.600 0.011 0.000 1.008 127 E CA -0.929 55.491 56.400 0.033 0.000 0.856 127 E CB 1.506 31.223 29.700 0.028 0.000 1.120 127 E HN 0.305 nan 8.360 nan 0.000 0.397 128 K N 0.818 121.235 120.400 0.029 0.000 2.447 128 K HA 0.041 4.362 4.320 0.001 0.000 0.281 128 K C 0.592 177.192 176.600 -0.001 0.000 1.031 128 K CA 1.102 57.400 56.287 0.019 0.000 1.019 128 K CB -0.068 32.451 32.500 0.031 0.000 0.918 128 K HN 0.755 nan 8.250 nan 0.000 0.476 129 G N 3.238 112.027 108.800 -0.020 0.000 2.218 129 G HA2 -0.196 3.764 3.960 0.001 0.000 0.216 129 G HA3 -0.196 3.764 3.960 0.001 0.000 0.216 129 G C -0.401 174.477 174.900 -0.037 0.000 0.994 129 G CA -0.023 45.064 45.100 -0.022 0.000 0.637 129 G HN 0.717 nan 8.290 nan 0.000 0.505 130 D N 0.926 121.293 120.400 -0.055 0.000 2.449 130 D HA 0.431 5.072 4.640 0.001 0.000 0.236 130 D C 0.934 177.186 176.300 -0.079 0.000 1.149 130 D CA 0.424 54.385 54.000 -0.066 0.000 0.878 130 D CB 0.436 41.183 40.800 -0.088 0.000 1.198 130 D HN 0.417 nan 8.370 nan 0.000 0.446 131 R N 1.396 121.860 120.500 -0.060 0.000 2.387 131 R HA 0.503 4.844 4.340 0.001 0.000 0.314 131 R C -0.574 175.701 176.300 -0.041 0.000 0.958 131 R CA -0.693 55.380 56.100 -0.045 0.000 0.846 131 R CB 1.185 31.470 30.300 -0.024 0.000 1.147 131 R HN 0.254 nan 8.270 nan 0.000 0.447 132 L N 1.805 123.018 121.223 -0.017 0.000 2.317 132 L HA 0.503 4.844 4.340 0.001 0.000 0.281 132 L C -0.276 176.674 176.870 0.134 0.000 1.024 132 L CA -0.565 54.298 54.840 0.038 0.000 0.810 132 L CB 2.063 44.160 42.059 0.063 0.000 1.240 132 L HN 0.590 nan 8.230 nan 0.000 0.427 133 S N 1.671 117.382 115.700 0.018 0.000 2.513 133 S HA 0.773 5.243 4.470 0.001 0.000 0.299 133 S C -0.429 173.977 174.600 -0.324 0.000 1.087 133 S CA -0.680 57.488 58.200 -0.054 0.000 1.012 133 S CB 2.034 65.219 63.200 -0.025 0.000 1.044 133 S HN 0.663 nan 8.310 nan 0.000 0.485 134 A N 2.821 125.343 122.820 -0.497 0.000 2.431 134 A HA 0.650 4.970 4.320 0.001 0.000 0.318 134 A C -0.371 177.219 177.584 0.009 0.000 1.330 134 A CA -0.654 51.049 52.037 -0.557 0.000 0.804 134 A CB 0.307 18.439 19.000 -1.446 0.000 1.135 134 A HN 0.770 nan 8.150 nan 0.000 0.483 135 E N 1.191 121.413 120.200 0.036 0.000 2.281 135 E HA 0.759 5.109 4.350 0.001 0.000 0.262 135 E C -0.478 176.215 176.600 0.155 0.000 0.933 135 E CA -0.761 55.690 56.400 0.084 0.000 0.809 135 E CB 2.538 32.259 29.700 0.036 0.000 1.242 135 E HN 0.738 nan 8.360 nan 0.000 0.418 136 I N -1.348 119.288 120.570 0.109 0.000 3.042 136 I HA 0.433 4.604 4.170 0.001 0.000 0.310 136 I C 0.337 176.530 176.117 0.126 0.000 1.117 136 I CA -0.995 60.410 61.300 0.175 0.000 1.003 136 I CB 1.846 39.966 38.000 0.200 0.000 1.228 136 I HN 0.449 nan 8.210 nan 0.000 0.443 137 N N 1.627 120.409 118.700 0.137 0.000 2.409 137 N HA 0.028 4.768 4.740 0.001 0.000 0.174 137 N C 0.333 175.885 175.510 0.071 0.000 1.037 137 N CA 0.315 53.407 53.050 0.071 0.000 0.898 137 N CB 0.182 38.691 38.487 0.037 0.000 1.010 137 N HN 0.544 nan 8.380 nan 0.000 0.445 138 R N 1.527 122.109 120.500 0.137 0.000 2.868 138 R HA 0.311 4.652 4.340 0.001 0.000 0.289 138 R C -1.858 174.553 176.300 0.184 0.000 1.443 138 R CA -1.776 54.409 56.100 0.143 0.000 1.651 138 R CB 0.755 31.193 30.300 0.230 0.000 1.242 138 R HN 0.241 nan 8.270 nan 0.000 0.621 139 P HA -0.158 nan 4.420 nan 0.000 0.226 139 P C 0.057 177.299 177.300 -0.096 0.000 1.146 139 P CA 1.047 64.134 63.100 -0.020 0.000 0.773 139 P CB 0.240 31.907 31.700 -0.053 0.000 0.772 140 D N -2.065 118.253 120.400 -0.135 0.000 2.347 140 D HA -0.159 4.481 4.640 0.001 0.000 0.215 140 D C 1.197 177.309 176.300 -0.313 0.000 0.976 140 D CA 0.628 54.471 54.000 -0.262 0.000 0.884 140 D CB -0.984 39.603 40.800 -0.354 0.000 0.915 140 D HN 0.282 nan 8.370 nan 0.000 0.526 141 Y N -0.060 120.218 120.300 -0.037 0.000 2.507 141 Y HA 0.295 4.845 4.550 0.001 0.000 0.254 141 Y C 0.578 176.414 175.900 -0.107 0.000 1.171 141 Y CA -0.846 57.231 58.100 -0.038 0.000 1.238 141 Y CB 0.654 39.210 38.460 0.159 0.000 1.148 141 Y HN -0.051 nan 8.280 nan 0.000 0.525 142 L N 2.451 123.589 121.223 -0.141 0.000 2.500 142 L HA 0.002 4.343 4.340 0.001 0.000 0.272 142 L C -0.565 175.909 176.870 -0.659 0.000 1.149 142 L CA -0.298 54.269 54.840 -0.455 0.000 0.897 142 L CB 0.510 42.206 42.059 -0.604 0.000 1.178 142 L HN 0.158 nan 8.230 nan 0.000 0.473 143 L N 7.322 128.280 121.223 -0.443 0.000 2.288 143 L HA 0.265 4.606 4.340 0.001 0.000 0.283 143 L C -0.142 176.648 176.870 -0.134 0.000 1.072 143 L CA 0.205 54.864 54.840 -0.302 0.000 0.862 143 L CB 0.027 42.007 42.059 -0.132 0.000 1.245 143 L HN 0.423 nan 8.230 nan 0.000 0.432 144 F N 2.477 122.400 119.950 -0.044 0.000 2.908 144 F HA 0.614 5.142 4.527 0.001 0.000 0.328 144 F C 1.053 176.855 175.800 0.004 0.000 1.211 144 F CA -0.372 57.616 58.000 -0.020 0.000 1.291 144 F CB -0.039 38.930 39.000 -0.052 0.000 0.962 144 F HN 0.435 nan 8.300 nan 0.000 0.505 145 A N 0.277 123.293 122.820 0.327 0.000 1.898 145 A HA -0.072 4.249 4.320 0.001 0.000 0.214 145 A C 2.326 179.995 177.584 0.142 0.000 1.183 145 A CA 1.128 53.293 52.037 0.213 0.000 0.622 145 A CB -0.279 18.811 19.000 0.151 0.000 0.824 145 A HN 0.470 nan 8.150 nan 0.000 0.444 146 E N -0.630 119.654 120.200 0.140 0.000 2.004 146 E HA -0.039 4.311 4.350 0.001 0.000 0.194 146 E C 1.408 178.073 176.600 0.108 0.000 0.981 146 E CA 1.659 58.125 56.400 0.110 0.000 0.842 146 E CB 0.074 29.839 29.700 0.108 0.000 0.796 146 E HN 0.396 nan 8.360 nan 0.000 0.477 147 S N -2.918 112.862 115.700 0.134 0.000 7.068 147 S HA 0.073 4.544 4.470 0.001 0.000 0.060 147 S C 0.817 175.530 174.600 0.188 0.000 1.412 147 S CA 0.455 58.735 58.200 0.134 0.000 1.149 147 S CB -0.799 62.460 63.200 0.099 0.000 1.418 147 S HN 0.328 nan 8.310 nan 0.000 0.543 148 G N 1.812 110.724 108.800 0.186 0.000 3.474 148 G HA2 0.308 4.268 3.960 0.001 0.000 0.269 148 G HA3 0.308 4.268 3.960 0.001 0.000 0.269 148 G C 0.572 175.699 174.900 0.379 0.000 1.339 148 G CA -0.034 45.218 45.100 0.253 0.000 1.258 148 G HN 0.586 nan 8.290 nan 0.000 0.560 149 Q N -0.798 119.199 119.800 0.329 0.000 2.391 149 Q HA 0.159 4.499 4.340 0.001 0.000 0.211 149 Q C -0.057 176.082 176.000 0.232 0.000 0.908 149 Q CA 0.488 56.457 55.803 0.277 0.000 0.920 149 Q CB 1.351 30.199 28.738 0.183 0.000 1.056 149 Q HN 0.299 nan 8.270 nan 0.000 0.523 150 V N 1.673 121.764 119.914 0.296 0.000 2.488 150 V HA 0.373 4.493 4.120 0.001 0.000 0.293 150 V C -1.284 175.075 176.094 0.441 0.000 1.027 150 V CA -0.974 61.447 62.300 0.202 0.000 0.862 150 V CB 0.603 32.507 31.823 0.135 0.000 1.008 150 V HN 0.217 nan 8.190 nan 0.000 0.428 151 Y N 3.414 123.931 120.300 0.360 0.000 2.655 151 Y HA 0.903 5.453 4.550 0.001 0.000 0.336 151 Y C -1.603 174.281 175.900 -0.027 0.000 1.154 151 Y CA -2.082 56.129 58.100 0.184 0.000 1.055 151 Y CB 1.813 40.303 38.460 0.050 0.000 1.295 151 Y HN 0.449 nan 8.280 nan 0.000 0.465 152 F N 0.779 120.407 119.950 -0.536 0.000 2.605 152 F HA 0.845 5.372 4.527 0.001 0.000 0.320 152 F C -0.865 174.475 175.800 -0.767 0.000 1.159 152 F CA -0.925 56.581 58.000 -0.824 0.000 0.999 152 F CB 1.837 39.881 39.000 -1.594 0.000 1.258 152 F HN 1.023 nan 8.300 nan 0.000 0.464 153 G N 5.113 113.277 108.800 -1.061 0.000 2.660 153 G HA2 0.710 4.671 3.960 0.001 0.000 0.290 153 G HA3 0.710 4.671 3.960 0.001 0.000 0.290 153 G C -1.991 172.362 174.900 -0.912 0.000 1.432 153 G CA -0.565 43.914 45.100 -1.034 0.000 0.807 153 G HN 1.155 nan 8.290 nan 0.000 0.485 154 I N -2.004 118.337 120.570 -0.382 0.000 2.841 154 I HA 0.862 5.032 4.170 0.001 0.000 0.298 154 I C -2.010 174.181 176.117 0.125 0.000 1.304 154 I CA -1.305 59.959 61.300 -0.061 0.000 1.019 154 I CB 2.469 40.416 38.000 -0.088 0.000 1.282 154 I HN 0.602 nan 8.210 nan 0.000 0.432 155 I N 4.121 124.822 120.570 0.220 0.000 2.569 155 I HA 0.782 4.952 4.170 0.001 0.000 0.290 155 I C -0.453 175.677 176.117 0.021 0.000 1.088 155 I CA -0.421 60.961 61.300 0.137 0.000 1.047 155 I CB 2.005 40.083 38.000 0.130 0.000 1.237 155 I HN 0.842 nan 8.210 nan 0.000 0.421 156 A N 7.964 130.679 122.820 -0.176 0.000 2.396 156 A HA 0.598 4.918 4.320 0.001 0.000 0.279 156 A C -0.310 177.101 177.584 -0.288 0.000 1.165 156 A CA -0.257 51.428 52.037 -0.586 0.000 0.824 156 A CB -0.276 18.351 19.000 -0.623 0.000 1.100 156 A HN 0.774 nan 8.150 nan 0.000 0.516 157 L N 0.000 121.077 121.223 -0.243 0.000 2.949 157 L HA 0.000 4.341 4.340 0.001 0.000 0.249 157 L CA 0.000 54.769 54.840 -0.119 0.000 0.813 157 L CB 0.000 42.025 42.059 -0.057 0.000 0.961 157 L HN 0.000 nan 8.230 nan 0.000 0.502