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 1tnf_1_C 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 0.000 176.306 176.300 0.011 0.000 0.893 6 R CA 0.000 56.108 56.100 0.013 0.000 0.921 6 R CB 0.000 30.308 30.300 0.014 0.000 0.687 7 T N 4.125 118.684 114.554 0.009 0.000 2.867 7 T HA 0.419 4.769 4.350 0.000 0.000 0.297 7 T C -1.580 173.122 174.700 0.004 0.000 0.989 7 T CA -0.134 61.970 62.100 0.006 0.000 1.159 7 T CB 1.146 70.018 68.868 0.005 0.000 0.928 7 T HN 0.674 nan 8.240 nan 0.000 0.538 8 P HA 0.227 nan 4.420 nan 0.000 0.302 8 P C -0.587 176.713 177.300 0.000 0.000 1.301 8 P CA -0.601 62.499 63.100 0.000 0.000 0.745 8 P CB 0.235 31.934 31.700 -0.002 0.000 1.331 9 S N -1.299 114.399 115.700 -0.003 0.000 3.430 9 S HA -0.173 4.298 4.470 0.000 0.000 0.442 9 S C -0.091 174.507 174.600 -0.004 0.000 0.845 9 S CA 0.627 58.825 58.200 -0.004 0.000 1.357 9 S CB -2.256 60.942 63.200 -0.003 0.000 0.925 9 S HN 0.856 nan 8.310 nan 0.000 0.642 10 D N 1.751 122.148 120.400 -0.005 0.000 2.346 10 D HA 0.396 5.036 4.640 0.000 0.000 0.267 10 D C 0.006 176.299 176.300 -0.012 0.000 1.320 10 D CA 0.413 54.410 54.000 -0.004 0.000 0.951 10 D CB 0.315 41.113 40.800 -0.004 0.000 1.079 10 D HN 0.290 nan 8.370 nan 0.000 0.509 11 K N 3.946 124.342 120.400 -0.006 0.000 2.482 11 K HA 0.441 4.761 4.320 0.000 0.000 0.251 11 K C -2.598 174.012 176.600 0.016 0.000 0.936 11 K CA -2.265 54.014 56.287 -0.014 0.000 0.791 11 K CB 2.073 34.566 32.500 -0.012 0.000 1.213 11 K HN 0.170 nan 8.250 nan 0.000 0.428 12 P HA -0.150 nan 4.420 nan 0.000 0.259 12 P C -1.183 176.173 177.300 0.095 0.000 1.155 12 P CA 0.174 63.338 63.100 0.108 0.000 0.759 12 P CB 0.434 32.296 31.700 0.270 0.000 0.753 13 V N 2.854 122.805 119.914 0.062 0.000 2.932 13 V HA 0.841 4.962 4.120 0.000 0.000 0.307 13 V C -1.686 174.413 176.094 0.009 0.000 1.147 13 V CA -0.533 61.797 62.300 0.051 0.000 0.951 13 V CB 2.142 33.994 31.823 0.048 0.000 1.031 13 V HN 0.622 nan 8.190 nan 0.000 0.426 14 A N 4.065 126.871 122.820 -0.024 0.000 2.540 14 A HA 0.829 5.149 4.320 0.000 0.000 0.297 14 A C -1.713 175.821 177.584 -0.084 0.000 1.056 14 A CA -0.328 51.652 52.037 -0.095 0.000 0.700 14 A CB 1.600 20.457 19.000 -0.237 0.000 1.280 14 A HN 1.724 nan 8.150 nan 0.000 0.398 15 H N 0.375 119.385 119.070 -0.100 0.000 3.181 15 H HA 0.617 5.173 4.556 0.000 0.000 0.331 15 H C -2.108 173.202 175.328 -0.030 0.000 0.988 15 H CA -0.245 55.785 56.048 -0.029 0.000 1.449 15 H CB 1.466 31.278 29.762 0.083 0.000 1.749 15 H HN 0.672 nan 8.280 nan 0.000 0.501 16 V N 6.583 126.185 119.914 -0.520 0.000 2.656 16 V HA 0.550 4.670 4.120 0.000 0.000 0.307 16 V C -0.528 175.483 176.094 -0.138 0.000 1.051 16 V CA -0.576 61.576 62.300 -0.247 0.000 0.893 16 V CB 2.011 33.650 31.823 -0.307 0.000 0.999 16 V HN 0.681 nan 8.190 nan 0.000 0.426 17 V N 3.636 123.641 119.914 0.152 0.000 2.837 17 V HA 0.956 5.076 4.120 0.000 0.000 0.310 17 V C 0.578 177.007 176.094 0.558 0.000 1.059 17 V CA -0.207 62.291 62.300 0.331 0.000 1.004 17 V CB 1.119 33.095 31.823 0.256 0.000 1.045 17 V HN 1.054 nan 8.190 nan 0.000 0.465 18 A N 1.937 125.072 122.820 0.525 0.000 2.372 18 A HA 0.464 4.784 4.320 0.000 0.000 0.271 18 A C 0.347 177.996 177.584 0.108 0.000 1.470 18 A CA -0.244 51.931 52.037 0.229 0.000 0.827 18 A CB 0.059 19.077 19.000 0.032 0.000 1.405 18 A HN 1.032 nan 8.150 nan 0.000 0.536 19 N N -0.095 118.598 118.700 -0.013 0.000 2.480 19 N HA 0.278 5.018 4.740 0.000 0.000 0.289 19 N C -2.897 172.542 175.510 -0.120 0.000 1.073 19 N CA -1.416 51.614 53.050 -0.034 0.000 0.885 19 N CB 2.184 40.642 38.487 -0.047 0.000 1.421 19 N HN 0.257 nan 8.380 nan 0.000 0.503 20 P HA 0.176 nan 4.420 nan 0.000 0.243 20 P C -0.243 176.755 177.300 -0.503 0.000 1.668 20 P CA 0.325 63.146 63.100 -0.464 0.000 0.898 20 P CB 0.726 32.265 31.700 -0.267 0.000 1.637 21 Q N -0.349 119.241 119.800 -0.349 0.000 2.459 21 Q HA 0.279 4.619 4.340 0.000 0.000 0.260 21 Q C 1.180 177.052 176.000 -0.213 0.000 0.828 21 Q CA 0.429 56.082 55.803 -0.250 0.000 0.987 21 Q CB -0.419 28.234 28.738 -0.141 0.000 1.216 21 Q HN 0.180 nan 8.270 nan 0.000 0.558 22 A N 1.947 124.668 122.820 -0.166 0.000 2.981 22 A HA 0.023 4.344 4.320 0.000 0.000 0.280 22 A C 0.927 178.493 177.584 -0.030 0.000 1.797 22 A CA 0.148 52.132 52.037 -0.088 0.000 1.456 22 A CB -0.683 18.274 19.000 -0.072 0.000 1.057 22 A HN 0.345 nan 8.150 nan 0.000 0.602 23 E N 1.472 121.659 120.200 -0.022 0.000 2.451 23 E HA -0.282 4.068 4.350 0.000 0.000 0.241 23 E C 0.922 177.666 176.600 0.240 0.000 1.139 23 E CA 1.758 58.215 56.400 0.096 0.000 1.034 23 E CB 0.019 29.756 29.700 0.061 0.000 0.867 23 E HN 0.748 nan 8.360 nan 0.000 0.459 24 G N -0.792 108.082 108.800 0.123 0.000 2.975 24 G HA2 0.346 4.306 3.960 0.000 0.000 0.299 24 G HA3 0.346 4.306 3.960 0.000 0.000 0.299 24 G C -0.326 174.591 174.900 0.027 0.000 1.587 24 G CA -0.195 44.955 45.100 0.083 0.000 1.052 24 G HN 0.136 nan 8.290 nan 0.000 0.545 25 Q N 1.394 121.203 119.800 0.015 0.000 2.237 25 Q HA 0.250 4.590 4.340 0.000 0.000 0.164 25 Q C 0.258 176.179 176.000 -0.132 0.000 0.658 25 Q CA -0.138 55.634 55.803 -0.051 0.000 0.895 25 Q CB 0.640 29.345 28.738 -0.056 0.000 1.175 25 Q HN 0.799 nan 8.270 nan 0.000 0.355 26 L N 1.999 123.097 121.223 -0.208 0.000 3.146 26 L HA -0.123 4.217 4.340 0.000 0.000 0.581 26 L C -1.066 175.419 176.870 -0.642 0.000 1.325 26 L CA 0.467 55.026 54.840 -0.468 0.000 1.015 26 L CB -0.822 40.936 42.059 -0.501 0.000 1.847 26 L HN 0.390 nan 8.230 nan 0.000 0.806 27 Q N 0.491 120.038 119.800 -0.423 0.000 2.279 27 Q HA 0.324 4.664 4.340 0.000 0.000 0.256 27 Q C -0.515 175.306 176.000 -0.298 0.000 0.937 27 Q CA -0.401 55.223 55.803 -0.299 0.000 0.933 27 Q CB 0.552 29.208 28.738 -0.137 0.000 1.189 27 Q HN 0.503 nan 8.270 nan 0.000 0.417 28 W N 3.566 124.893 121.300 0.044 0.000 2.303 28 W HA 0.397 5.057 4.660 0.000 0.000 0.334 28 W C -0.220 176.316 176.519 0.028 0.000 1.197 28 W CA -0.817 56.558 57.345 0.050 0.000 1.262 28 W CB 0.941 30.443 29.460 0.071 0.000 1.153 28 W HN 0.345 nan 8.180 nan 0.000 0.596 29 L N 3.298 124.716 121.223 0.324 0.000 2.381 29 L HA 0.479 4.819 4.340 0.000 0.000 0.268 29 L C -1.347 175.605 176.870 0.137 0.000 0.997 29 L CA -0.663 54.280 54.840 0.173 0.000 0.818 29 L CB 1.853 44.000 42.059 0.146 0.000 1.310 29 L HN 0.558 nan 8.230 nan 0.000 0.416 30 N N 2.974 121.728 118.700 0.089 0.000 2.258 30 N HA 0.620 5.361 4.740 0.000 0.000 0.299 30 N C 0.141 175.684 175.510 0.054 0.000 1.047 30 N CA -0.159 52.929 53.050 0.064 0.000 0.814 30 N CB 2.027 40.539 38.487 0.042 0.000 1.413 30 N HN 0.666 nan 8.380 nan 0.000 0.478 31 R N -0.001 120.532 120.500 0.055 0.000 2.168 31 R HA -0.115 4.225 4.340 0.000 0.000 0.351 31 R C -0.264 176.069 176.300 0.056 0.000 0.252 31 R CA 0.231 56.360 56.100 0.048 0.000 1.429 31 R CB -0.925 29.398 30.300 0.037 0.000 1.764 31 R HN 0.649 nan 8.270 nan 0.000 0.211 32 R N 1.155 121.697 120.500 0.070 0.000 2.705 32 R HA 0.044 4.384 4.340 0.000 0.000 0.264 32 R C 1.502 177.846 176.300 0.074 0.000 0.988 32 R CA 1.006 57.151 56.100 0.075 0.000 1.103 32 R CB 0.234 30.594 30.300 0.100 0.000 0.950 32 R HN 0.319 nan 8.270 nan 0.000 0.427 33 A N 3.304 126.160 122.820 0.060 0.000 1.941 33 A HA -0.313 4.007 4.320 0.000 0.000 0.233 33 A C 0.943 178.554 177.584 0.044 0.000 1.649 33 A CA 2.453 54.517 52.037 0.045 0.000 0.726 33 A CB -0.581 18.441 19.000 0.038 0.000 0.843 33 A HN 0.818 nan 8.150 nan 0.000 0.511 34 N N -1.022 117.716 118.700 0.064 0.000 2.609 34 N HA 0.494 5.234 4.740 0.000 0.000 0.268 34 N C -1.379 174.226 175.510 0.158 0.000 1.106 34 N CA 0.617 53.707 53.050 0.066 0.000 0.823 34 N CB 1.351 39.840 38.487 0.003 0.000 1.263 34 N HN 0.502 nan 8.380 nan 0.000 0.533 35 A N 4.925 127.826 122.820 0.136 0.000 2.855 35 A HA 0.291 4.611 4.320 0.000 0.000 0.313 35 A C -0.709 176.930 177.584 0.090 0.000 1.173 35 A CA -0.547 51.581 52.037 0.151 0.000 0.753 35 A CB 0.414 19.483 19.000 0.115 0.000 1.200 35 A HN 0.521 nan 8.150 nan 0.000 0.442 36 L N 2.303 123.589 121.223 0.105 0.000 2.433 36 L HA 0.259 4.600 4.340 0.000 0.000 0.275 36 L C -0.689 176.196 176.870 0.025 0.000 1.128 36 L CA 0.107 54.984 54.840 0.062 0.000 0.875 36 L CB 0.895 42.999 42.059 0.076 0.000 1.171 36 L HN 0.691 nan 8.230 nan 0.000 0.463 37 L N 4.969 126.198 121.223 0.010 0.000 2.427 37 L HA 0.672 5.012 4.340 0.000 0.000 0.264 37 L C -0.527 176.341 176.870 -0.003 0.000 0.989 37 L CA 0.075 54.907 54.840 -0.014 0.000 0.865 37 L CB 1.299 43.347 42.059 -0.019 0.000 1.209 37 L HN 0.673 nan 8.230 nan 0.000 0.430 38 A N 3.208 126.028 122.820 -0.000 0.000 2.587 38 A HA 0.604 4.924 4.320 0.000 0.000 0.293 38 A C -0.850 176.739 177.584 0.009 0.000 1.087 38 A CA -0.527 51.514 52.037 0.006 0.000 0.692 38 A CB 1.088 20.095 19.000 0.012 0.000 1.291 38 A HN 0.869 nan 8.150 nan 0.000 0.407 39 N N -0.051 118.655 118.700 0.009 0.000 2.676 39 N HA -0.072 4.668 4.740 0.000 0.000 0.290 39 N C 0.877 176.398 175.510 0.017 0.000 1.109 39 N CA 2.336 55.393 53.050 0.011 0.000 0.779 39 N CB -1.356 37.138 38.487 0.012 0.000 0.947 39 N HN 2.530 nan 8.380 nan 0.000 0.566 40 G N -1.935 106.871 108.800 0.010 0.000 2.981 40 G HA2 -0.152 3.808 3.960 0.000 0.000 0.199 40 G HA3 -0.152 3.808 3.960 0.000 0.000 0.199 40 G C -0.025 174.873 174.900 -0.004 0.000 1.586 40 G CA 0.354 45.462 45.100 0.012 0.000 1.162 40 G HN 1.593 nan 8.290 nan 0.000 0.538 41 V N 1.588 121.496 119.914 -0.009 0.000 2.811 41 V HA 0.739 4.860 4.120 0.000 0.000 0.302 41 V C -0.076 175.988 176.094 -0.049 0.000 1.063 41 V CA 0.554 62.824 62.300 -0.050 0.000 1.088 41 V CB 1.509 33.282 31.823 -0.083 0.000 0.982 41 V HN 0.585 nan 8.190 nan 0.000 0.485 42 E N 3.236 123.398 120.200 -0.064 0.000 2.343 42 E HA 0.642 4.992 4.350 0.000 0.000 0.270 42 E C -1.453 175.110 176.600 -0.061 0.000 0.895 42 E CA -0.724 55.648 56.400 -0.048 0.000 0.767 42 E CB 2.122 31.802 29.700 -0.033 0.000 1.248 42 E HN 0.873 nan 8.360 nan 0.000 0.440 43 L N 2.364 123.564 121.223 -0.038 0.000 2.307 43 L HA 0.524 4.864 4.340 0.000 0.000 0.284 43 L C -0.122 176.747 176.870 -0.001 0.000 1.023 43 L CA 0.110 54.935 54.840 -0.024 0.000 0.810 43 L CB 0.626 42.689 42.059 0.007 0.000 1.231 43 L HN 0.483 nan 8.230 nan 0.000 0.423 44 R N 1.697 122.200 120.500 0.005 0.000 2.400 44 R HA 0.336 4.676 4.340 0.000 0.000 0.112 44 R C -0.699 175.617 176.300 0.028 0.000 1.488 44 R CA -0.427 55.680 56.100 0.011 0.000 1.275 44 R CB 0.109 30.409 30.300 -0.001 0.000 1.084 44 R HN 0.615 nan 8.270 nan 0.000 0.426 45 D N 2.591 123.008 120.400 0.027 0.000 2.551 45 D HA 0.072 4.712 4.640 0.000 0.000 0.223 45 D C -0.123 176.213 176.300 0.060 0.000 1.144 45 D CA 0.161 54.182 54.000 0.035 0.000 1.025 45 D CB -0.237 40.577 40.800 0.023 0.000 1.085 45 D HN 0.333 nan 8.370 nan 0.000 0.506 46 N N 1.452 120.206 118.700 0.090 0.000 2.741 46 N HA -0.221 4.519 4.740 0.000 0.000 0.251 46 N C -0.961 174.708 175.510 0.266 0.000 1.112 46 N CA 1.040 54.191 53.050 0.170 0.000 0.750 46 N CB -0.527 38.024 38.487 0.107 0.000 1.119 46 N HN 0.502 nan 8.380 nan 0.000 0.561 47 Q N -0.670 119.222 119.800 0.152 0.000 2.423 47 Q HA 0.538 4.878 4.340 0.000 0.000 0.278 47 Q C -1.031 174.964 176.000 -0.008 0.000 1.097 47 Q CA -1.046 54.820 55.803 0.106 0.000 0.809 47 Q CB 1.471 30.246 28.738 0.062 0.000 1.391 47 Q HN 0.006 nan 8.270 nan 0.000 0.428 48 L N 1.926 123.083 121.223 -0.111 0.000 2.260 48 L HA 0.330 4.671 4.340 0.000 0.000 0.289 48 L C -0.728 176.039 176.870 -0.172 0.000 1.057 48 L CA -0.230 54.480 54.840 -0.216 0.000 0.811 48 L CB 1.278 43.068 42.059 -0.449 0.000 1.184 48 L HN 0.412 nan 8.230 nan 0.000 0.429 49 V N 4.881 124.716 119.914 -0.132 0.000 2.439 49 V HA 0.439 4.559 4.120 0.000 0.000 0.282 49 V C 0.202 176.208 176.094 -0.148 0.000 1.039 49 V CA -0.836 61.396 62.300 -0.115 0.000 0.913 49 V CB 1.855 33.636 31.823 -0.069 0.000 0.983 49 V HN 0.379 nan 8.190 nan 0.000 0.460 50 V N 7.817 127.624 119.914 -0.178 0.000 2.394 50 V HA 0.373 4.493 4.120 0.000 0.000 0.282 50 V C -1.462 174.564 176.094 -0.114 0.000 1.031 50 V CA -1.119 61.038 62.300 -0.237 0.000 0.881 50 V CB 1.804 33.376 31.823 -0.417 0.000 0.982 50 V HN 0.809 nan 8.190 nan 0.000 0.451 51 P HA 0.284 nan 4.420 nan 0.000 0.343 51 P C 0.855 178.202 177.300 0.078 0.000 1.358 51 P CA 0.215 63.327 63.100 0.021 0.000 0.802 51 P CB 0.605 32.325 31.700 0.035 0.000 1.886 52 S N -0.734 115.016 115.700 0.084 0.000 4.155 52 S HA -0.326 4.144 4.470 0.000 0.000 0.538 52 S C 0.487 175.141 174.600 0.089 0.000 1.284 52 S CA 2.392 60.646 58.200 0.091 0.000 3.676 52 S CB -1.856 61.416 63.200 0.120 0.000 1.966 52 S HN 0.998 nan 8.310 nan 0.000 0.455 53 E N -1.022 119.272 120.200 0.156 0.000 5.682 53 E HA 0.398 4.748 4.350 0.000 0.000 0.534 53 E C -0.702 176.005 176.600 0.177 0.000 1.268 53 E CA 0.283 56.765 56.400 0.137 0.000 2.865 53 E CB -0.324 29.413 29.700 0.062 0.000 0.833 53 E HN 1.603 nan 8.360 nan 0.000 0.281 54 G N 0.398 109.297 108.800 0.164 0.000 2.361 54 G HA2 0.314 4.274 3.960 0.000 0.000 0.331 54 G HA3 0.314 4.274 3.960 0.000 0.000 0.331 54 G C -2.086 172.880 174.900 0.109 0.000 1.324 54 G CA -0.696 44.435 45.100 0.051 0.000 0.984 54 G HN 0.419 nan 8.290 nan 0.000 0.586 55 L N 1.051 122.266 121.223 -0.014 0.000 2.259 55 L HA 0.532 4.872 4.340 0.000 0.000 0.288 55 L C -0.486 176.367 176.870 -0.029 0.000 1.051 55 L CA -1.065 53.804 54.840 0.049 0.000 0.824 55 L CB -0.052 42.010 42.059 0.006 0.000 1.206 55 L HN 0.460 nan 8.230 nan 0.000 0.429 56 Y N 3.243 123.582 120.300 0.066 0.000 2.313 56 Y HA 0.394 4.944 4.550 0.000 0.000 0.332 56 Y C 0.265 176.223 175.900 0.096 0.000 1.071 56 Y CA -0.664 57.475 58.100 0.065 0.000 1.169 56 Y CB 1.504 39.995 38.460 0.050 0.000 1.192 56 Y HN 0.406 nan 8.280 nan 0.000 0.487 57 L N 5.658 127.005 121.223 0.207 0.000 2.319 57 L HA 0.507 4.847 4.340 0.000 0.000 0.280 57 L C -0.971 176.057 176.870 0.262 0.000 1.099 57 L CA 0.078 55.041 54.840 0.205 0.000 0.828 57 L CB -0.118 42.048 42.059 0.179 0.000 1.150 57 L HN 0.465 nan 8.230 nan 0.000 0.442 58 I N 6.200 126.940 120.570 0.283 0.000 2.509 58 I HA 0.486 4.656 4.170 0.000 0.000 0.293 58 I C -1.154 175.137 176.117 0.289 0.000 1.020 58 I CA -0.847 60.593 61.300 0.234 0.000 1.088 58 I CB 1.665 39.842 38.000 0.294 0.000 1.267 58 I HN 0.705 nan 8.210 nan 0.000 0.430 59 Y N 3.033 123.464 120.300 0.219 0.000 2.581 59 Y HA 0.827 5.377 4.550 0.000 0.000 0.337 59 Y C -0.820 175.143 175.900 0.105 0.000 1.108 59 Y CA -1.193 56.957 58.100 0.083 0.000 1.033 59 Y CB 1.458 40.033 38.460 0.193 0.000 1.318 59 Y HN 0.630 nan 8.280 nan 0.000 0.459 60 S N 1.798 117.495 115.700 -0.005 0.000 2.587 60 S HA 0.579 5.049 4.470 0.000 0.000 0.269 60 S C -1.948 172.530 174.600 -0.203 0.000 1.154 60 S CA -0.966 57.236 58.200 0.004 0.000 0.824 60 S CB 2.312 65.388 63.200 -0.206 0.000 1.118 60 S HN 1.108 nan 8.310 nan 0.000 0.462 61 Q N 0.821 120.376 119.800 -0.408 0.000 2.331 61 Q HA 0.658 4.998 4.340 0.000 0.000 0.272 61 Q C -1.687 174.024 176.000 -0.482 0.000 1.062 61 Q CA -0.938 54.604 55.803 -0.436 0.000 0.806 61 Q CB 2.208 30.582 28.738 -0.606 0.000 1.312 61 Q HN 1.000 nan 8.270 nan 0.000 0.431 62 V N 1.354 120.987 119.914 -0.469 0.000 2.604 62 V HA 0.679 4.799 4.120 0.000 0.000 0.305 62 V C -1.048 174.811 176.094 -0.393 0.000 1.043 62 V CA -1.040 60.925 62.300 -0.558 0.000 0.888 62 V CB 1.571 32.803 31.823 -0.985 0.000 0.995 62 V HN 0.711 nan 8.190 nan 0.000 0.429 63 L N 4.731 125.770 121.223 -0.307 0.000 2.316 63 L HA 0.706 5.047 4.340 0.000 0.000 0.280 63 L C -0.920 175.887 176.870 -0.105 0.000 1.006 63 L CA -0.194 54.591 54.840 -0.092 0.000 0.836 63 L CB 0.784 42.867 42.059 0.040 0.000 1.221 63 L HN 0.610 nan 8.230 nan 0.000 0.418 64 F N 4.445 124.436 119.950 0.068 0.000 2.385 64 F HA 0.502 5.030 4.527 0.000 0.000 0.336 64 F C 0.460 176.250 175.800 -0.016 0.000 1.100 64 F CA -0.324 57.726 58.000 0.083 0.000 1.116 64 F CB 1.123 40.249 39.000 0.210 0.000 1.166 64 F HN 0.354 nan 8.300 nan 0.000 0.511 65 K N 2.231 122.565 120.400 -0.111 0.000 2.507 65 K HA 0.689 5.009 4.320 0.000 0.000 0.252 65 K C -1.096 174.870 176.600 -1.056 0.000 0.943 65 K CA -0.517 55.407 56.287 -0.605 0.000 0.808 65 K CB 1.671 33.909 32.500 -0.437 0.000 1.142 65 K HN 0.872 nan 8.250 nan 0.000 0.426 66 G N 3.648 111.306 108.800 -1.905 0.000 2.687 66 G HA2 0.210 4.170 3.960 0.000 0.000 0.301 66 G HA3 0.210 4.170 3.960 0.000 0.000 0.301 66 G C -1.222 172.892 174.900 -1.310 0.000 1.416 66 G CA -0.610 43.345 45.100 -1.910 0.000 1.005 66 G HN 0.534 nan 8.290 nan 0.000 0.509 67 Q N 1.893 121.316 119.800 -0.629 0.000 2.490 67 Q HA 0.553 4.893 4.340 0.000 0.000 0.226 67 Q C 0.623 176.505 176.000 -0.196 0.000 1.132 67 Q CA -0.158 55.436 55.803 -0.348 0.000 0.928 67 Q CB 0.671 29.290 28.738 -0.198 0.000 1.299 67 Q HN 1.730 nan 8.270 nan 0.000 0.528 68 G N 0.876 109.596 108.800 -0.132 0.000 2.582 68 G HA2 -0.140 3.820 3.960 0.000 0.000 0.222 68 G HA3 -0.140 3.820 3.960 0.000 0.000 0.222 68 G C -1.162 173.853 174.900 0.191 0.000 1.311 68 G CA -0.598 44.528 45.100 0.044 0.000 0.915 68 G HN 0.742 nan 8.290 nan 0.000 0.528 69 c N 1.274 119.984 118.600 0.185 0.000 2.599 69 c HA 0.648 5.218 4.570 0.000 0.000 0.354 69 c C -2.154 172.020 174.090 0.140 0.000 1.092 69 c CA -0.567 55.895 56.329 0.220 0.000 1.280 69 c CB 1.557 44.164 42.510 0.161 0.000 1.829 69 c HN 0.781 nan 8.230 nan 0.000 0.454 70 P HA 0.191 nan 4.420 nan 0.000 0.272 70 P C -0.040 177.311 177.300 0.084 0.000 1.240 70 P CA 0.037 63.200 63.100 0.106 0.000 0.791 70 P CB 0.545 32.316 31.700 0.118 0.000 0.978 71 S N 0.968 116.702 115.700 0.058 0.000 2.566 71 S HA 0.218 4.688 4.470 0.000 0.000 0.280 71 S C -0.063 174.566 174.600 0.048 0.000 1.343 71 S CA 0.838 59.062 58.200 0.040 0.000 1.036 71 S CB -0.925 62.291 63.200 0.026 0.000 0.866 71 S HN 0.731 nan 8.310 nan 0.000 0.526 72 T N 2.397 116.972 114.554 0.035 0.000 0.541 72 T HA -0.216 4.134 4.350 0.000 0.000 0.774 72 T C -0.854 173.911 174.700 0.109 0.000 0.992 72 T CA 0.029 62.157 62.100 0.046 0.000 4.077 72 T CB -0.780 68.116 68.868 0.046 0.000 2.303 72 T HN 0.924 nan 8.240 nan 0.000 0.398 73 H N 2.493 121.555 119.070 -0.014 0.000 3.034 73 H HA 0.221 4.777 4.556 0.000 0.000 0.324 73 H C 1.229 176.547 175.328 -0.017 0.000 1.015 73 H CA 0.737 56.765 56.048 -0.033 0.000 1.429 73 H CB 0.795 30.531 29.762 -0.044 0.000 1.429 73 H HN 0.456 nan 8.280 nan 0.000 0.585 74 V N 6.299 126.229 119.914 0.026 0.000 2.407 74 V HA -0.058 4.062 4.120 0.000 0.000 0.245 74 V C 0.652 176.635 176.094 -0.184 0.000 1.041 74 V CA 0.605 62.881 62.300 -0.041 0.000 1.040 74 V CB -0.549 31.210 31.823 -0.106 0.000 0.671 74 V HN 0.793 nan 8.190 nan 0.000 0.455 75 L N 0.955 121.905 121.223 -0.454 0.000 3.362 75 L HA -0.192 4.148 4.340 0.000 0.000 0.551 75 L C -0.715 175.984 176.870 -0.286 0.000 1.003 75 L CA 0.517 55.108 54.840 -0.415 0.000 1.186 75 L CB -0.614 41.256 42.059 -0.316 0.000 1.013 75 L HN 0.231 nan 8.230 nan 0.000 0.600 76 L N 4.247 125.239 121.223 -0.385 0.000 2.365 76 L HA 0.853 5.193 4.340 0.000 0.000 0.267 76 L C 0.754 177.483 176.870 -0.235 0.000 1.033 76 L CA -0.289 54.277 54.840 -0.456 0.000 0.802 76 L CB 1.740 43.099 42.059 -1.166 0.000 1.267 76 L HN 0.653 nan 8.230 nan 0.000 0.457 77 T N 0.184 114.723 114.554 -0.025 0.000 3.012 77 T HA 0.358 4.708 4.350 0.000 0.000 0.330 77 T C -1.572 173.332 174.700 0.341 0.000 1.321 77 T CA -0.486 61.692 62.100 0.130 0.000 1.067 77 T CB 1.500 70.403 68.868 0.059 0.000 1.235 77 T HN 0.636 nan 8.240 nan 0.000 0.479 78 H N 1.528 120.684 119.070 0.143 0.000 3.018 78 H HA 0.527 5.083 4.556 0.000 0.000 0.334 78 H C -1.417 173.921 175.328 0.018 0.000 0.983 78 H CA -0.466 55.642 56.048 0.100 0.000 1.363 78 H CB 1.281 31.109 29.762 0.110 0.000 1.668 78 H HN 0.592 nan 8.280 nan 0.000 0.513 79 T N 6.031 120.430 114.554 -0.259 0.000 2.908 79 T HA 0.460 4.810 4.350 0.000 0.000 0.290 79 T C 0.095 174.554 174.700 -0.402 0.000 1.034 79 T CA -0.654 61.274 62.100 -0.287 0.000 1.010 79 T CB 1.700 70.500 68.868 -0.114 0.000 1.068 79 T HN 0.433 nan 8.240 nan 0.000 0.481 80 I N 2.626 123.001 120.570 -0.324 0.000 2.439 80 I HA 0.393 4.563 4.170 0.000 0.000 0.285 80 I C -0.110 175.898 176.117 -0.180 0.000 1.021 80 I CA -0.585 60.554 61.300 -0.268 0.000 1.091 80 I CB 1.681 39.517 38.000 -0.274 0.000 1.242 80 I HN 0.676 nan 8.210 nan 0.000 0.439 81 S N 5.993 121.620 115.700 -0.121 0.000 2.536 81 S HA 0.592 5.062 4.470 0.000 0.000 0.298 81 S C -0.550 174.004 174.600 -0.077 0.000 1.083 81 S CA -0.987 57.151 58.200 -0.103 0.000 0.995 81 S CB 2.520 65.679 63.200 -0.068 0.000 1.058 81 S HN 0.600 nan 8.310 nan 0.000 0.488 82 R N 2.821 123.264 120.500 -0.095 0.000 2.229 82 R HA 0.351 4.692 4.340 0.000 0.000 0.332 82 R C -0.503 175.773 176.300 -0.041 0.000 0.989 82 R CA -0.683 55.372 56.100 -0.075 0.000 0.842 82 R CB 0.151 30.389 30.300 -0.104 0.000 1.119 82 R HN 0.910 nan 8.270 nan 0.000 0.456 83 I N 2.353 122.906 120.570 -0.029 0.000 2.301 83 I HA 0.376 4.546 4.170 0.000 0.000 0.292 83 I C 0.289 176.393 176.117 -0.022 0.000 1.046 83 I CA -0.816 60.475 61.300 -0.014 0.000 1.282 83 I CB 1.221 39.217 38.000 -0.007 0.000 1.409 83 I HN 0.491 nan 8.210 nan 0.000 0.484 84 A N 5.110 127.926 122.820 -0.006 0.000 2.462 84 A HA 0.243 4.563 4.320 0.000 0.000 0.243 84 A C 0.806 178.370 177.584 -0.032 0.000 1.076 84 A CA -0.265 51.757 52.037 -0.025 0.000 0.773 84 A CB 1.197 20.202 19.000 0.008 0.000 1.010 84 A HN 0.783 nan 8.150 nan 0.000 0.493 85 V N 2.516 122.393 119.914 -0.063 0.000 3.647 85 V HA -0.009 4.111 4.120 0.000 0.000 0.279 85 V C 1.627 177.680 176.094 -0.067 0.000 1.314 85 V CA 1.790 64.059 62.300 -0.051 0.000 1.125 85 V CB -0.707 31.086 31.823 -0.050 0.000 0.907 85 V HN 1.119 nan 8.190 nan 0.000 0.434 86 S N 0.104 115.727 115.700 -0.128 0.000 2.582 86 S HA 0.125 4.595 4.470 0.000 0.000 0.159 86 S C 0.577 175.145 174.600 -0.053 0.000 0.918 86 S CA 0.420 58.526 58.200 -0.156 0.000 1.287 86 S CB -0.595 62.391 63.200 -0.356 0.000 0.667 86 S HN 0.477 nan 8.310 nan 0.000 0.462 87 Y N 2.913 123.211 120.300 -0.002 0.000 2.624 87 Y HA 0.631 5.181 4.550 0.000 0.000 0.354 87 Y C 0.621 176.517 175.900 -0.007 0.000 1.051 87 Y CA -1.261 56.837 58.100 -0.003 0.000 1.377 87 Y CB -0.963 37.496 38.460 -0.001 0.000 1.168 87 Y HN 0.360 nan 8.280 nan 0.000 0.525 88 Q N 1.195 121.080 119.800 0.141 0.000 2.677 88 Q HA 0.379 4.719 4.340 0.000 0.000 0.187 88 Q C 0.178 176.233 176.000 0.092 0.000 1.146 88 Q CA 0.392 56.245 55.803 0.082 0.000 1.224 88 Q CB 0.244 29.007 28.738 0.040 0.000 1.268 88 Q HN 0.929 nan 8.270 nan 0.000 0.674 89 T N -0.845 113.738 114.554 0.049 0.000 0.541 89 T HA -0.140 4.211 4.350 0.000 0.000 0.774 89 T C -1.434 173.283 174.700 0.028 0.000 0.992 89 T CA -0.269 61.850 62.100 0.032 0.000 4.077 89 T CB -0.139 68.746 68.868 0.029 0.000 2.303 89 T HN 0.502 nan 8.240 nan 0.000 0.398 90 K N 1.345 121.751 120.400 0.010 0.000 2.383 90 K HA 0.452 4.772 4.320 0.000 0.000 0.286 90 K C -0.122 176.474 176.600 -0.006 0.000 1.051 90 K CA -0.462 55.823 56.287 -0.005 0.000 0.974 90 K CB 1.143 33.635 32.500 -0.012 0.000 0.968 90 K HN 0.390 nan 8.250 nan 0.000 0.475 91 V N 3.613 123.520 119.914 -0.012 0.000 2.483 91 V HA 0.118 4.238 4.120 0.000 0.000 0.295 91 V C -0.401 175.655 176.094 -0.063 0.000 1.035 91 V CA -0.841 61.447 62.300 -0.020 0.000 0.896 91 V CB 1.651 33.481 31.823 0.012 0.000 0.986 91 V HN 0.720 nan 8.190 nan 0.000 0.447 92 N N 3.862 122.524 118.700 -0.063 0.000 2.472 92 N HA 0.408 5.148 4.740 0.000 0.000 0.277 92 N C 0.468 175.894 175.510 -0.140 0.000 1.081 92 N CA -0.157 52.840 53.050 -0.088 0.000 0.973 92 N CB 1.156 39.610 38.487 -0.056 0.000 1.105 92 N HN 0.625 nan 8.380 nan 0.000 0.470 93 L N 1.865 122.957 121.223 -0.218 0.000 2.519 93 L HA 0.396 4.736 4.340 0.000 0.000 0.194 93 L C -0.292 176.456 176.870 -0.204 0.000 1.072 93 L CA 0.232 54.837 54.840 -0.391 0.000 0.845 93 L CB 0.082 41.670 42.059 -0.785 0.000 1.138 93 L HN 0.364 nan 8.230 nan 0.000 0.487 94 L N -0.817 120.313 121.223 -0.155 0.000 2.393 94 L HA 0.649 4.989 4.340 0.000 0.000 0.260 94 L C -0.982 175.838 176.870 -0.084 0.000 1.002 94 L CA -0.267 54.544 54.840 -0.049 0.000 0.818 94 L CB 2.252 44.303 42.059 -0.012 0.000 1.369 94 L HN 0.064 nan 8.230 nan 0.000 0.412 95 S N 0.263 115.941 115.700 -0.037 0.000 2.622 95 S HA 0.901 5.371 4.470 0.000 0.000 0.275 95 S C -1.374 173.242 174.600 0.026 0.000 1.112 95 S CA -0.528 57.649 58.200 -0.038 0.000 0.837 95 S CB 1.539 64.718 63.200 -0.034 0.000 1.082 95 S HN 1.029 nan 8.310 nan 0.000 0.456 96 A N 0.986 123.845 122.820 0.065 0.000 2.539 96 A HA 0.878 5.198 4.320 0.000 0.000 0.296 96 A C -1.101 176.525 177.584 0.070 0.000 1.073 96 A CA -0.959 51.122 52.037 0.074 0.000 0.700 96 A CB 0.999 20.062 19.000 0.105 0.000 1.296 96 A HN 0.943 nan 8.150 nan 0.000 0.405 97 I N 0.359 120.946 120.570 0.029 0.000 2.525 97 I HA 0.602 4.772 4.170 0.000 0.000 0.301 97 I C -0.092 175.996 176.117 -0.049 0.000 0.992 97 I CA -0.600 60.690 61.300 -0.016 0.000 1.162 97 I CB 1.975 39.958 38.000 -0.028 0.000 1.332 97 I HN 0.582 nan 8.210 nan 0.000 0.458 98 K N 2.689 123.014 120.400 -0.125 0.000 2.553 98 K HA 0.415 4.735 4.320 0.000 0.000 0.250 98 K C -1.333 175.084 176.600 -0.305 0.000 0.953 98 K CA -0.412 55.769 56.287 -0.176 0.000 0.800 98 K CB 2.201 34.604 32.500 -0.162 0.000 1.243 98 K HN 0.533 nan 8.250 nan 0.000 0.435 99 S N 4.104 119.624 115.700 -0.301 0.000 2.488 99 S HA 0.218 4.688 4.470 0.000 0.000 0.310 99 S C -1.548 172.795 174.600 -0.429 0.000 1.093 99 S CA -1.118 56.825 58.200 -0.428 0.000 1.129 99 S CB 0.823 63.801 63.200 -0.370 0.000 0.989 99 S HN 0.501 nan 8.310 nan 0.000 0.479 100 P HA 0.153 nan 4.420 nan 0.000 0.241 100 P C -0.500 176.418 177.300 -0.635 0.000 1.191 100 P CA 0.125 62.762 63.100 -0.771 0.000 0.771 100 P CB -0.183 30.635 31.700 -1.470 0.000 0.929 101 c N 0.482 118.830 118.600 -0.420 0.000 2.446 101 c HA 0.445 5.015 4.570 0.000 0.000 0.329 101 c C -0.017 174.050 174.090 -0.038 0.000 1.166 101 c CA -1.038 55.168 56.329 -0.205 0.000 1.341 101 c CB 1.266 43.689 42.510 -0.145 0.000 1.970 101 c HN 0.097 nan 8.230 nan 0.000 0.452 102 Q N 1.638 121.413 119.800 -0.040 0.000 2.306 102 Q HA 0.274 4.614 4.340 0.000 0.000 0.241 102 Q C 0.309 176.295 176.000 -0.023 0.000 0.948 102 Q CA 0.062 55.852 55.803 -0.021 0.000 0.886 102 Q CB 0.761 29.484 28.738 -0.026 0.000 1.227 102 Q HN 0.639 nan 8.270 nan 0.000 0.457 103 R N 2.115 122.596 120.500 -0.032 0.000 2.473 103 R HA -0.117 4.223 4.340 0.000 0.000 0.315 103 R C 0.780 177.076 176.300 -0.007 0.000 0.972 103 R CA 0.711 56.799 56.100 -0.020 0.000 1.047 103 R CB 0.333 30.615 30.300 -0.030 0.000 0.932 103 R HN 0.757 nan 8.270 nan 0.000 0.411 104 E N 1.076 121.280 120.200 0.007 0.000 2.879 104 E HA -0.058 4.292 4.350 0.000 0.000 0.206 104 E C -0.644 175.971 176.600 0.025 0.000 0.969 104 E CA 0.613 57.023 56.400 0.016 0.000 1.496 104 E CB 0.540 30.255 29.700 0.025 0.000 1.454 104 E HN 0.707 nan 8.360 nan 0.000 0.750 105 T N 1.113 115.688 114.554 0.036 0.000 3.287 105 T HA -0.135 4.215 4.350 0.000 0.000 0.428 105 T C -2.256 172.467 174.700 0.039 0.000 0.770 105 T CA 0.407 62.533 62.100 0.042 0.000 2.165 105 T CB -2.279 66.607 68.868 0.030 0.000 1.677 105 T HN 0.159 nan 8.240 nan 0.000 0.633 106 P HA -0.149 nan 4.420 nan 0.000 0.067 106 P C 1.054 178.369 177.300 0.025 0.000 0.625 106 P CA 1.471 64.592 63.100 0.035 0.000 1.069 106 P CB -0.247 31.477 31.700 0.040 0.000 1.688 107 E N 0.066 120.278 120.200 0.020 0.000 2.066 107 E HA 0.027 4.378 4.350 0.000 0.000 0.207 107 E C 2.119 178.728 176.600 0.014 0.000 0.937 107 E CA 0.218 56.627 56.400 0.016 0.000 0.906 107 E CB -1.174 28.533 29.700 0.013 0.000 0.986 107 E HN 0.173 nan 8.360 nan 0.000 0.490 108 G N 2.043 110.850 108.800 0.013 0.000 3.331 108 G HA2 -0.385 3.575 3.960 0.000 0.000 0.259 108 G HA3 -0.385 3.575 3.960 0.000 0.000 0.259 108 G C 0.750 175.657 174.900 0.012 0.000 1.004 108 G CA 1.821 46.928 45.100 0.012 0.000 0.753 108 G HN 0.675 nan 8.290 nan 0.000 1.125 109 A N 0.073 122.902 122.820 0.014 0.000 2.838 109 A HA 0.527 4.847 4.320 0.000 0.000 0.337 109 A C 0.513 178.106 177.584 0.015 0.000 1.383 109 A CA -0.074 51.971 52.037 0.014 0.000 0.985 109 A CB 0.236 19.245 19.000 0.016 0.000 1.157 109 A HN 0.514 nan 8.150 nan 0.000 0.497 110 E N 2.512 122.719 120.200 0.012 0.000 3.056 110 E HA -0.043 4.307 4.350 0.000 0.000 0.264 110 E C 0.709 177.314 176.600 0.008 0.000 0.899 110 E CA 0.935 57.341 56.400 0.011 0.000 0.966 110 E CB 0.139 29.843 29.700 0.007 0.000 0.913 110 E HN 1.499 nan 8.360 nan 0.000 0.522 111 A N 4.846 127.671 122.820 0.008 0.000 1.716 111 A HA -0.208 4.112 4.320 0.000 0.000 0.234 111 A C 0.347 177.924 177.584 -0.012 0.000 1.206 111 A CA 1.547 53.583 52.037 -0.003 0.000 0.747 111 A CB -0.788 18.201 19.000 -0.018 0.000 1.176 111 A HN 0.469 nan 8.150 nan 0.000 0.274 112 K N 4.463 124.865 120.400 0.004 0.000 2.244 112 K HA 0.587 4.907 4.320 0.000 0.000 0.260 112 K C -2.627 173.971 176.600 -0.003 0.000 0.951 112 K CA -2.081 54.207 56.287 0.003 0.000 0.826 112 K CB 1.608 34.123 32.500 0.025 0.000 1.108 112 K HN 0.347 nan 8.250 nan 0.000 0.433 113 P HA -0.010 nan 4.420 nan 0.000 0.265 113 P C -0.249 177.034 177.300 -0.029 0.000 1.187 113 P CA 0.029 63.036 63.100 -0.154 0.000 0.766 113 P CB 0.145 31.739 31.700 -0.177 0.000 0.820 114 W N 1.867 123.049 121.300 -0.198 0.000 2.576 114 W HA 0.566 5.226 4.660 0.000 0.000 0.360 114 W C -1.568 174.737 176.519 -0.356 0.000 1.109 114 W CA -0.981 56.274 57.345 -0.149 0.000 1.237 114 W CB 0.192 29.561 29.460 -0.150 0.000 1.369 114 W HN 0.277 nan 8.180 nan 0.000 0.609 115 Y N 0.556 121.060 120.300 0.341 0.000 2.433 115 Y HA 0.264 4.814 4.550 0.000 0.000 0.337 115 Y C -0.718 175.342 175.900 0.268 0.000 1.026 115 Y CA -0.864 57.383 58.100 0.245 0.000 1.037 115 Y CB 2.470 41.004 38.460 0.124 0.000 1.245 115 Y HN 0.349 nan 8.280 nan 0.000 0.443 116 E N 5.582 126.038 120.200 0.427 0.000 2.325 116 E HA 0.367 4.717 4.350 0.000 0.000 0.248 116 E C -2.926 173.864 176.600 0.317 0.000 0.912 116 E CA -2.608 53.972 56.400 0.300 0.000 0.782 116 E CB 1.493 31.327 29.700 0.223 0.000 1.264 116 E HN 0.118 nan 8.360 nan 0.000 0.417 117 P HA 0.333 nan 4.420 nan 0.000 0.279 117 P C -0.442 176.967 177.300 0.182 0.000 1.239 117 P CA -0.278 62.929 63.100 0.178 0.000 0.789 117 P CB 1.251 33.035 31.700 0.140 0.000 0.933 118 I N 3.000 123.657 120.570 0.145 0.000 2.545 118 I HA 0.399 4.569 4.170 0.000 0.000 0.292 118 I C -0.819 175.392 176.117 0.158 0.000 1.040 118 I CA -0.996 60.408 61.300 0.173 0.000 1.068 118 I CB 2.218 40.350 38.000 0.221 0.000 1.251 118 I HN 0.370 nan 8.210 nan 0.000 0.424 119 Y N 6.509 126.864 120.300 0.092 0.000 2.442 119 Y HA 0.724 5.274 4.550 0.000 0.000 0.344 119 Y C -1.785 174.210 175.900 0.159 0.000 0.976 119 Y CA -0.670 57.496 58.100 0.110 0.000 1.040 119 Y CB 1.644 40.172 38.460 0.114 0.000 1.228 119 Y HN 0.392 nan 8.280 nan 0.000 0.451 120 L N 5.144 126.159 121.223 -0.346 0.000 2.354 120 L HA 0.921 5.261 4.340 0.000 0.000 0.269 120 L C -0.299 176.358 176.870 -0.355 0.000 1.005 120 L CA -1.021 53.716 54.840 -0.171 0.000 0.819 120 L CB 2.433 44.442 42.059 -0.083 0.000 1.311 120 L HN 0.882 nan 8.230 nan 0.000 0.423 121 G N 0.413 109.231 108.800 0.029 0.000 2.753 121 G HA2 0.698 4.658 3.960 0.000 0.000 0.297 121 G HA3 0.698 4.658 3.960 0.000 0.000 0.297 121 G C -1.254 173.762 174.900 0.192 0.000 1.430 121 G CA -0.376 44.833 45.100 0.180 0.000 1.040 121 G HN 0.859 nan 8.290 nan 0.000 0.530 122 G N -0.865 108.052 108.800 0.195 0.000 2.633 122 G HA2 0.540 4.501 3.960 0.000 0.000 0.299 122 G HA3 0.540 4.501 3.960 0.000 0.000 0.299 122 G C -1.711 173.133 174.900 -0.092 0.000 1.501 122 G CA -0.454 44.663 45.100 0.028 0.000 0.887 122 G HN 1.056 nan 8.290 nan 0.000 0.561 123 V N 1.849 121.527 119.914 -0.393 0.000 2.333 123 V HA 0.650 4.770 4.120 0.000 0.000 0.274 123 V C -0.832 174.951 176.094 -0.518 0.000 1.028 123 V CA -0.261 61.886 62.300 -0.254 0.000 0.851 123 V CB 0.144 31.881 31.823 -0.144 0.000 1.000 123 V HN 0.504 nan 8.190 nan 0.000 0.456 124 F N 2.543 122.553 119.950 0.100 0.000 2.551 124 F HA 0.486 5.013 4.527 0.000 0.000 0.316 124 F C 0.180 176.052 175.800 0.120 0.000 1.089 124 F CA -0.980 57.076 58.000 0.093 0.000 0.915 124 F CB 1.953 41.000 39.000 0.078 0.000 1.186 124 F HN 0.359 nan 8.300 nan 0.000 0.456 125 Q N 3.226 123.194 119.800 0.279 0.000 2.286 125 Q HA 0.406 4.747 4.340 0.000 0.000 0.265 125 Q C -1.463 174.657 176.000 0.199 0.000 1.080 125 Q CA 0.448 56.376 55.803 0.209 0.000 0.906 125 Q CB 0.337 29.160 28.738 0.142 0.000 1.227 125 Q HN 0.717 nan 8.270 nan 0.000 0.409 126 L N 2.926 124.278 121.223 0.214 0.000 2.491 126 L HA 0.667 5.007 4.340 0.000 0.000 0.264 126 L C -0.290 176.635 176.870 0.091 0.000 1.053 126 L CA -0.971 53.934 54.840 0.109 0.000 0.858 126 L CB 1.695 43.756 42.059 0.003 0.000 1.519 126 L HN 0.666 nan 8.230 nan 0.000 0.508 127 E N -0.248 119.964 120.200 0.020 0.000 2.352 127 E HA 0.164 4.514 4.350 0.000 0.000 0.280 127 E C -1.419 175.170 176.600 -0.017 0.000 0.930 127 E CA -0.816 55.590 56.400 0.010 0.000 0.765 127 E CB 1.944 31.628 29.700 -0.026 0.000 1.219 127 E HN 0.221 nan 8.360 nan 0.000 0.434 128 K N 1.367 121.769 120.400 0.003 0.000 2.401 128 K HA -0.081 4.240 4.320 0.000 0.000 0.267 128 K C 0.617 177.198 176.600 -0.031 0.000 1.140 128 K CA 1.752 58.035 56.287 -0.007 0.000 1.199 128 K CB -0.475 32.026 32.500 0.002 0.000 0.822 128 K HN 0.787 nan 8.250 nan 0.000 0.488 129 G N 3.180 111.954 108.800 -0.043 0.000 2.176 129 G HA2 -0.201 3.759 3.960 0.000 0.000 0.232 129 G HA3 -0.201 3.759 3.960 0.000 0.000 0.232 129 G C -0.212 174.649 174.900 -0.065 0.000 0.986 129 G CA -0.028 45.043 45.100 -0.049 0.000 0.643 129 G HN 0.701 nan 8.290 nan 0.000 0.522 130 D N 0.644 120.995 120.400 -0.083 0.000 2.443 130 D HA 0.425 5.065 4.640 0.000 0.000 0.239 130 D C 0.976 177.214 176.300 -0.102 0.000 1.136 130 D CA 0.365 54.312 54.000 -0.089 0.000 0.879 130 D CB 0.678 41.418 40.800 -0.100 0.000 1.195 130 D HN 0.280 nan 8.370 nan 0.000 0.443 131 R N 0.887 121.342 120.500 -0.075 0.000 2.598 131 R HA 0.551 4.891 4.340 0.000 0.000 0.279 131 R C -0.801 175.465 176.300 -0.057 0.000 0.984 131 R CA -0.644 55.418 56.100 -0.064 0.000 0.999 131 R CB 0.869 31.149 30.300 -0.032 0.000 1.114 131 R HN 0.172 nan 8.270 nan 0.000 0.493 132 L N 0.692 121.890 121.223 -0.042 0.000 2.406 132 L HA 0.466 4.807 4.340 0.000 0.000 0.272 132 L C -0.926 176.026 176.870 0.137 0.000 0.980 132 L CA 0.109 54.956 54.840 0.011 0.000 0.831 132 L CB 2.080 44.102 42.059 -0.061 0.000 1.253 132 L HN 0.521 nan 8.230 nan 0.000 0.406 133 S N 2.417 118.196 115.700 0.131 0.000 2.454 133 S HA 0.878 5.348 4.470 0.000 0.000 0.306 133 S C -0.497 174.150 174.600 0.078 0.000 1.100 133 S CA -0.450 57.846 58.200 0.160 0.000 1.087 133 S CB 1.254 64.498 63.200 0.073 0.000 1.019 133 S HN 0.696 nan 8.310 nan 0.000 0.480 134 A N 4.480 127.355 122.820 0.092 0.000 2.267 134 A HA 0.688 5.009 4.320 0.000 0.000 0.315 134 A C -0.505 177.118 177.584 0.065 0.000 1.297 134 A CA -0.630 51.287 52.037 -0.200 0.000 0.865 134 A CB 0.414 18.983 19.000 -0.718 0.000 1.165 134 A HN 0.801 nan 8.150 nan 0.000 0.513 135 E N 1.626 121.822 120.200 -0.006 0.000 2.312 135 E HA 0.665 5.015 4.350 0.000 0.000 0.267 135 E C -0.701 175.979 176.600 0.133 0.000 0.894 135 E CA -0.650 55.784 56.400 0.057 0.000 0.773 135 E CB 2.481 32.197 29.700 0.026 0.000 1.241 135 E HN 0.723 nan 8.360 nan 0.000 0.432 136 I N -0.833 119.816 120.570 0.132 0.000 2.797 136 I HA 0.446 4.616 4.170 0.000 0.000 0.307 136 I C 0.573 176.783 176.117 0.154 0.000 1.033 136 I CA -1.041 60.382 61.300 0.204 0.000 1.071 136 I CB 1.548 39.655 38.000 0.178 0.000 1.255 136 I HN 0.434 nan 8.210 nan 0.000 0.445 137 N N 2.244 121.052 118.700 0.180 0.000 2.373 137 N HA 0.045 4.785 4.740 0.000 0.000 0.181 137 N C 0.124 175.694 175.510 0.100 0.000 1.082 137 N CA 0.159 53.271 53.050 0.104 0.000 0.885 137 N CB 0.265 38.794 38.487 0.070 0.000 0.977 137 N HN 0.648 nan 8.380 nan 0.000 0.462 138 R N 1.126 121.733 120.500 0.179 0.000 2.629 138 R HA 0.251 4.592 4.340 0.000 0.000 0.275 138 R C -2.125 174.269 176.300 0.156 0.000 1.719 138 R CA -1.110 55.065 56.100 0.126 0.000 1.472 138 R CB 1.786 32.170 30.300 0.139 0.000 1.237 138 R HN 0.108 nan 8.270 nan 0.000 0.589 139 P HA -0.101 nan 4.420 nan 0.000 0.239 139 P C -0.047 177.233 177.300 -0.034 0.000 1.184 139 P CA 0.784 63.893 63.100 0.014 0.000 0.760 139 P CB 0.388 32.079 31.700 -0.016 0.000 0.884 140 D N -0.544 119.791 120.400 -0.110 0.000 2.144 140 D HA -0.207 4.433 4.640 0.000 0.000 0.200 140 D C 1.299 177.486 176.300 -0.188 0.000 0.978 140 D CA 1.062 54.936 54.000 -0.209 0.000 0.833 140 D CB -1.675 38.899 40.800 -0.377 0.000 0.961 140 D HN 0.330 nan 8.370 nan 0.000 0.470 141 Y N 0.318 120.629 120.300 0.019 0.000 2.581 141 Y HA 0.243 4.794 4.550 0.000 0.000 0.346 141 Y C 0.416 176.286 175.900 -0.050 0.000 1.147 141 Y CA -0.758 57.342 58.100 -0.000 0.000 1.353 141 Y CB -0.115 38.462 38.460 0.195 0.000 1.187 141 Y HN -0.141 nan 8.280 nan 0.000 0.505 142 L N 1.469 122.650 121.223 -0.070 0.000 2.275 142 L HA 0.290 4.630 4.340 0.000 0.000 0.288 142 L C -0.228 176.346 176.870 -0.494 0.000 1.046 142 L CA -0.590 54.119 54.840 -0.218 0.000 0.805 142 L CB 1.407 43.355 42.059 -0.185 0.000 1.193 142 L HN 0.243 nan 8.230 nan 0.000 0.426 143 L N 3.038 124.066 121.223 -0.326 0.000 2.418 143 L HA 0.427 4.767 4.340 0.000 0.000 0.265 143 L C -1.157 175.600 176.870 -0.189 0.000 1.143 143 L CA -0.145 54.501 54.840 -0.323 0.000 0.809 143 L CB 0.776 42.799 42.059 -0.061 0.000 1.124 143 L HN 0.300 nan 8.230 nan 0.000 0.456 144 F N 3.718 123.685 119.950 0.028 0.000 2.403 144 F HA 0.648 5.175 4.527 0.000 0.000 0.355 144 F C 0.343 176.171 175.800 0.046 0.000 1.119 144 F CA -0.962 57.055 58.000 0.029 0.000 1.007 144 F CB 1.383 40.392 39.000 0.014 0.000 1.194 144 F HN 0.463 nan 8.300 nan 0.000 0.443 145 A N 2.402 125.358 122.820 0.227 0.000 3.192 145 A HA 0.413 4.733 4.320 0.000 0.000 0.225 145 A C -0.756 176.913 177.584 0.142 0.000 1.208 145 A CA -0.642 51.489 52.037 0.156 0.000 1.176 145 A CB -0.546 18.530 19.000 0.127 0.000 1.318 145 A HN 0.486 nan 8.150 nan 0.000 0.804 146 E N 0.969 121.257 120.200 0.148 0.000 2.290 146 E HA 0.568 4.918 4.350 0.000 0.000 0.277 146 E C 1.101 177.793 176.600 0.154 0.000 1.035 146 E CA 0.933 57.430 56.400 0.161 0.000 0.873 146 E CB 0.974 30.777 29.700 0.171 0.000 1.029 146 E HN 0.737 nan 8.360 nan 0.000 0.419 147 S N 0.911 116.724 115.700 0.188 0.000 6.019 147 S HA 0.095 4.565 4.470 0.000 0.000 0.113 147 S C 1.549 176.331 174.600 0.302 0.000 1.136 147 S CA -0.111 58.218 58.200 0.215 0.000 1.404 147 S CB -0.429 62.861 63.200 0.150 0.000 2.048 147 S HN 0.414 nan 8.310 nan 0.000 0.602 148 G N 1.278 110.228 108.800 0.250 0.000 3.340 148 G HA2 0.335 4.296 3.960 0.000 0.000 0.240 148 G HA3 0.335 4.296 3.960 0.000 0.000 0.240 148 G C 0.665 175.853 174.900 0.480 0.000 1.327 148 G CA 0.460 45.759 45.100 0.331 0.000 1.170 148 G HN 0.582 nan 8.290 nan 0.000 0.520 149 Q N -1.034 119.007 119.800 0.402 0.000 2.477 149 Q HA 0.219 4.559 4.340 0.000 0.000 0.252 149 Q C -0.180 175.887 176.000 0.112 0.000 0.869 149 Q CA 0.366 56.316 55.803 0.244 0.000 0.969 149 Q CB 1.141 29.989 28.738 0.184 0.000 1.144 149 Q HN 0.171 nan 8.270 nan 0.000 0.577 150 V N 2.477 122.491 119.914 0.167 0.000 2.398 150 V HA 0.386 4.506 4.120 0.000 0.000 0.282 150 V C -1.293 174.974 176.094 0.289 0.000 1.014 150 V CA -0.839 61.508 62.300 0.078 0.000 0.838 150 V CB 0.486 32.368 31.823 0.098 0.000 1.018 150 V HN 0.289 nan 8.190 nan 0.000 0.432 151 Y N 2.181 122.648 120.300 0.278 0.000 2.638 151 Y HA 0.836 5.386 4.550 0.000 0.000 0.339 151 Y C -1.307 174.551 175.900 -0.071 0.000 1.084 151 Y CA -1.770 56.417 58.100 0.145 0.000 1.068 151 Y CB 2.048 40.658 38.460 0.251 0.000 1.294 151 Y HN 0.422 nan 8.280 nan 0.000 0.480 152 F N 0.354 120.055 119.950 -0.415 0.000 2.591 152 F HA 0.800 5.328 4.527 0.000 0.000 0.309 152 F C -0.582 174.822 175.800 -0.660 0.000 1.098 152 F CA -0.895 56.738 58.000 -0.612 0.000 0.937 152 F CB 2.393 40.655 39.000 -1.231 0.000 1.250 152 F HN 1.019 nan 8.300 nan 0.000 0.447 153 G N 4.343 112.770 108.800 -0.623 0.000 2.632 153 G HA2 0.568 4.528 3.960 0.000 0.000 0.292 153 G HA3 0.568 4.528 3.960 0.000 0.000 0.292 153 G C -2.170 172.184 174.900 -0.911 0.000 1.465 153 G CA -0.762 43.719 45.100 -1.032 0.000 0.824 153 G HN 0.866 nan 8.290 nan 0.000 0.509 154 I N -1.589 118.707 120.570 -0.457 0.000 2.894 154 I HA 0.901 5.071 4.170 0.000 0.000 0.302 154 I C -1.211 174.949 176.117 0.071 0.000 1.188 154 I CA -1.382 59.854 61.300 -0.107 0.000 1.014 154 I CB 2.677 40.646 38.000 -0.050 0.000 1.242 154 I HN 0.628 nan 8.210 nan 0.000 0.430 155 I N 2.801 123.485 120.570 0.190 0.000 2.722 155 I HA 0.749 4.919 4.170 0.000 0.000 0.292 155 I C -0.698 175.424 176.117 0.008 0.000 1.267 155 I CA -0.534 60.847 61.300 0.136 0.000 1.036 155 I CB 1.992 40.067 38.000 0.124 0.000 1.281 155 I HN 0.948 nan 8.210 nan 0.000 0.423 156 A N 7.622 130.331 122.820 -0.185 0.000 2.363 156 A HA 0.735 5.055 4.320 0.000 0.000 0.270 156 A C -0.821 176.622 177.584 -0.234 0.000 1.121 156 A CA -0.216 51.513 52.037 -0.513 0.000 0.800 156 A CB 0.352 18.949 19.000 -0.672 0.000 1.052 156 A HN 0.687 nan 8.150 nan 0.000 0.493 157 L N 0.000 121.099 121.223 -0.207 0.000 2.949 157 L HA 0.000 4.340 4.340 0.000 0.000 0.249 157 L CA 0.000 54.775 54.840 -0.108 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