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 3hi1_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGPG LVKPSETLSL TcTVSGGSIS SHYWSWIRQS PGKGLQWIGY DATA SEQUENCE IYYSGSTNYS PSLKSRVTIS VETAKNQFSL KMTAADTAVY YcARGPVPAL DATA SEQUENCE DPWGQGTLVT VSSASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPKS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.016 176.000 0.027 0.000 1.003 1 Q CA 0.000 55.816 55.803 0.021 0.000 1.022 1 Q CB 0.000 28.752 28.738 0.024 0.000 1.108 2 V N 1.962 121.894 119.914 0.030 0.000 2.521 2 V HA 0.141 4.261 4.120 0.000 0.000 0.286 2 V C -0.360 175.774 176.094 0.067 0.000 1.034 2 V CA 0.339 62.666 62.300 0.045 0.000 1.045 2 V CB 0.677 32.523 31.823 0.038 0.000 0.974 2 V HN 0.500 nan 8.190 nan 0.000 0.480 3 Q N 5.026 124.869 119.800 0.073 0.000 2.323 3 Q HA 0.623 4.963 4.340 0.000 0.000 0.271 3 Q C -1.343 174.714 176.000 0.095 0.000 1.048 3 Q CA -0.697 55.157 55.803 0.084 0.000 0.792 3 Q CB 2.887 31.663 28.738 0.062 0.000 1.280 3 Q HN 0.589 nan 8.270 nan 0.000 0.441 4 L N 1.519 122.816 121.223 0.123 0.000 2.334 4 L HA 0.588 4.928 4.340 0.000 0.000 0.272 4 L C -0.380 176.548 176.870 0.097 0.000 1.020 4 L CA -0.929 53.984 54.840 0.122 0.000 0.812 4 L CB 1.392 43.557 42.059 0.177 0.000 1.264 4 L HN 0.522 nan 8.230 nan 0.000 0.439 5 Q N 2.195 122.032 119.800 0.063 0.000 2.650 5 Q HA 0.183 4.523 4.340 0.000 0.000 0.239 5 Q C -0.921 175.107 176.000 0.047 0.000 0.893 5 Q CA -0.461 55.376 55.803 0.057 0.000 0.755 5 Q CB 1.139 29.899 28.738 0.037 0.000 1.349 5 Q HN 0.568 nan 8.270 nan 0.000 0.461 6 E N 1.194 121.444 120.200 0.084 0.000 2.391 6 E HA 0.631 4.981 4.350 0.000 0.000 0.255 6 E C -0.598 176.043 176.600 0.068 0.000 1.187 6 E CA -0.329 56.149 56.400 0.130 0.000 0.941 6 E CB 0.849 30.698 29.700 0.248 0.000 1.010 6 E HN 0.569 nan 8.360 nan 0.000 0.458 7 S N -1.865 113.864 115.700 0.048 0.000 2.606 7 S HA 0.666 5.136 4.470 0.000 0.000 0.290 7 S C -0.319 174.247 174.600 -0.056 0.000 1.103 7 S CA -0.480 57.712 58.200 -0.012 0.000 0.870 7 S CB 1.242 64.432 63.200 -0.016 0.000 1.077 7 S HN 1.233 nan 8.310 nan 0.000 0.448 8 G N 1.044 109.795 108.800 -0.082 0.000 2.356 8 G HA2 0.498 4.458 3.960 0.000 0.000 0.300 8 G HA3 0.498 4.458 3.960 0.000 0.000 0.300 8 G C -3.440 171.385 174.900 -0.124 0.000 1.331 8 G CA -0.542 44.487 45.100 -0.118 0.000 0.905 8 G HN 0.796 nan 8.290 nan 0.000 0.587 9 P HA 0.213 nan 4.420 nan 0.000 0.263 9 P C 1.166 178.386 177.300 -0.134 0.000 1.195 9 P CA 0.760 63.785 63.100 -0.124 0.000 0.762 9 P CB 0.945 32.572 31.700 -0.122 0.000 0.799 10 G N 2.650 111.373 108.800 -0.128 0.000 2.422 10 G HA2 -0.045 3.915 3.960 0.000 0.000 0.218 10 G HA3 -0.045 3.915 3.960 0.000 0.000 0.218 10 G C 0.209 175.036 174.900 -0.122 0.000 1.140 10 G CA 0.387 45.407 45.100 -0.133 0.000 0.775 10 G HN 0.460 nan 8.290 nan 0.000 0.545 11 L N 0.514 121.676 121.223 -0.103 0.000 2.346 11 L HA 0.734 5.074 4.340 0.000 0.000 0.276 11 L C -1.048 175.791 176.870 -0.051 0.000 1.006 11 L CA -1.012 53.789 54.840 -0.066 0.000 0.817 11 L CB 2.520 44.561 42.059 -0.031 0.000 1.272 11 L HN -0.128 nan 8.230 nan 0.000 0.421 12 V N 4.374 124.269 119.914 -0.031 0.000 2.668 12 V HA 0.419 4.539 4.120 0.000 0.000 0.304 12 V C -0.376 175.717 176.094 -0.003 0.000 1.071 12 V CA -1.076 61.202 62.300 -0.037 0.000 0.894 12 V CB 2.007 33.785 31.823 -0.076 0.000 1.008 12 V HN 0.674 nan 8.190 nan 0.000 0.425 13 K N 4.516 124.915 120.400 -0.000 0.000 2.295 13 K HA 0.334 4.654 4.320 0.000 0.000 0.270 13 K C -2.511 174.091 176.600 0.003 0.000 1.011 13 K CA -1.395 54.900 56.287 0.013 0.000 0.953 13 K CB 0.440 32.945 32.500 0.009 0.000 0.956 13 K HN 0.351 nan 8.250 nan 0.000 0.477 14 P HA -0.165 nan 4.420 nan 0.000 0.265 14 P C 0.330 177.627 177.300 -0.004 0.000 1.187 14 P CA 0.770 63.874 63.100 0.007 0.000 0.766 14 P CB 0.627 32.334 31.700 0.013 0.000 0.820 15 S N -0.479 115.216 115.700 -0.009 0.000 2.298 15 S HA -0.283 4.187 4.470 0.000 0.000 0.240 15 S C 0.434 175.020 174.600 -0.025 0.000 1.197 15 S CA 1.381 59.572 58.200 -0.015 0.000 1.575 15 S CB -2.171 61.023 63.200 -0.010 0.000 2.016 15 S HN 0.572 nan 8.310 nan 0.000 0.604 16 E N 2.039 122.222 120.200 -0.028 0.000 2.405 16 E HA 0.505 4.856 4.350 0.000 0.000 0.253 16 E C 0.646 177.211 176.600 -0.058 0.000 1.257 16 E CA 0.201 56.577 56.400 -0.040 0.000 0.960 16 E CB 0.518 30.195 29.700 -0.037 0.000 1.077 16 E HN 0.648 nan 8.360 nan 0.000 0.512 17 T N -1.190 113.319 114.554 -0.074 0.000 2.945 17 T HA 0.521 4.871 4.350 0.000 0.000 0.286 17 T C -0.590 174.029 174.700 -0.135 0.000 1.025 17 T CA -0.980 61.059 62.100 -0.101 0.000 1.039 17 T CB 0.971 69.779 68.868 -0.099 0.000 1.068 17 T HN 0.235 nan 8.240 nan 0.000 0.497 18 L N 1.949 123.061 121.223 -0.185 0.000 2.309 18 L HA 0.733 5.073 4.340 0.000 0.000 0.282 18 L C -0.582 176.119 176.870 -0.283 0.000 1.036 18 L CA -0.156 54.532 54.840 -0.254 0.000 0.806 18 L CB 1.785 43.633 42.059 -0.352 0.000 1.220 18 L HN 0.929 nan 8.230 nan 0.000 0.429 19 S N 5.748 121.284 115.700 -0.274 0.000 2.561 19 S HA 0.830 5.300 4.470 0.000 0.000 0.303 19 S C -0.673 173.736 174.600 -0.318 0.000 1.110 19 S CA -0.760 57.274 58.200 -0.277 0.000 1.034 19 S CB 1.231 64.320 63.200 -0.185 0.000 1.010 19 S HN 0.609 nan 8.310 nan 0.000 0.482 20 L N 1.589 122.567 121.223 -0.408 0.000 2.327 20 L HA 0.774 5.114 4.340 0.000 0.000 0.258 20 L C -0.565 176.154 176.870 -0.252 0.000 1.024 20 L CA -0.618 53.978 54.840 -0.406 0.000 0.825 20 L CB 2.759 44.382 42.059 -0.727 0.000 1.386 20 L HN 0.636 nan 8.230 nan 0.000 0.417 21 T N 0.348 114.865 114.554 -0.062 0.000 2.991 21 T HA 0.230 4.580 4.350 0.000 0.000 0.303 21 T C -1.280 173.474 174.700 0.091 0.000 1.015 21 T CA -0.294 61.823 62.100 0.028 0.000 1.007 21 T CB 1.552 70.404 68.868 -0.027 0.000 1.034 21 T HN 0.579 nan 8.240 nan 0.000 0.446 22 c N 3.662 122.224 118.600 -0.063 0.000 2.350 22 c HA 0.786 5.356 4.570 0.000 0.000 0.348 22 c C 0.305 174.318 174.090 -0.129 0.000 1.260 22 c CA 0.025 56.222 56.329 -0.221 0.000 1.966 22 c CB -0.252 41.800 42.510 -0.764 0.000 2.380 22 c HN 0.921 nan 8.230 nan 0.000 0.535 23 T N 5.119 119.642 114.554 -0.052 0.000 2.792 23 T HA 0.473 4.823 4.350 0.000 0.000 0.280 23 T C -0.470 174.211 174.700 -0.031 0.000 0.990 23 T CA -0.301 61.774 62.100 -0.041 0.000 0.960 23 T CB 1.345 70.198 68.868 -0.024 0.000 0.939 23 T HN 0.561 nan 8.240 nan 0.000 0.439 24 V N 3.676 123.547 119.914 -0.072 0.000 2.539 24 V HA 0.763 4.883 4.120 0.000 0.000 0.292 24 V C 0.129 176.206 176.094 -0.027 0.000 1.045 24 V CA -0.573 61.692 62.300 -0.059 0.000 0.945 24 V CB 1.593 33.311 31.823 -0.175 0.000 0.993 24 V HN 1.105 nan 8.190 nan 0.000 0.464 25 S N 1.466 117.170 115.700 0.006 0.000 2.556 25 S HA 0.788 5.258 4.470 0.000 0.000 0.271 25 S C 0.496 175.108 174.600 0.019 0.000 1.135 25 S CA -0.016 58.188 58.200 0.007 0.000 0.858 25 S CB 1.816 65.022 63.200 0.009 0.000 1.114 25 S HN 1.899 nan 8.310 nan 0.000 0.468 26 G N 0.429 109.237 108.800 0.014 0.000 2.284 26 G HA2 0.016 3.976 3.960 0.000 0.000 0.247 26 G HA3 0.016 3.976 3.960 0.000 0.000 0.247 26 G C 0.536 175.445 174.900 0.015 0.000 1.012 26 G CA 0.330 45.439 45.100 0.016 0.000 0.618 26 G HN 1.662 nan 8.290 nan 0.000 0.521 27 G N -1.190 107.620 108.800 0.017 0.000 3.135 27 G HA2 0.774 4.734 3.960 0.000 0.000 0.278 27 G HA3 0.774 4.734 3.960 0.000 0.000 0.278 27 G C -0.702 174.207 174.900 0.015 0.000 1.302 27 G CA 0.732 45.841 45.100 0.014 0.000 0.880 27 G HN 1.424 nan 8.290 nan 0.000 0.574 28 S N -1.362 114.357 115.700 0.030 0.000 2.547 28 S HA 0.399 4.869 4.470 0.000 0.000 0.281 28 S C 1.141 175.807 174.600 0.111 0.000 1.118 28 S CA -0.728 57.490 58.200 0.031 0.000 0.947 28 S CB 1.346 64.560 63.200 0.023 0.000 1.053 28 S HN 0.452 nan 8.310 nan 0.000 0.482 29 I N 2.379 122.945 120.570 -0.007 0.000 2.264 29 I HA -0.101 4.069 4.170 0.000 0.000 0.248 29 I C 1.306 177.559 176.117 0.227 0.000 1.111 29 I CA 0.726 62.023 61.300 -0.005 0.000 1.382 29 I CB -0.393 37.399 38.000 -0.347 0.000 1.060 29 I HN 0.552 nan 8.210 nan 0.000 0.418 30 S N 0.701 116.409 115.700 0.014 0.000 2.593 30 S HA -0.066 4.404 4.470 0.000 0.000 0.300 30 S C 1.050 175.377 174.600 -0.455 0.000 1.267 30 S CA 0.767 58.763 58.200 -0.341 0.000 1.065 30 S CB 0.384 63.435 63.200 -0.248 0.000 0.807 30 S HN 0.516 nan 8.310 nan 0.000 0.499 31 S N 0.995 115.864 115.700 -1.385 0.000 2.319 31 S HA -0.139 4.331 4.470 0.000 0.000 0.253 31 S C 0.106 174.406 174.600 -0.499 0.000 1.235 31 S CA 0.906 58.571 58.200 -0.892 0.000 1.388 31 S CB -1.231 61.626 63.200 -0.572 0.000 1.723 31 S HN 0.874 nan 8.310 nan 0.000 0.611 32 H N -1.184 117.813 119.070 -0.122 0.000 2.737 32 H HA 0.581 5.137 4.556 0.000 0.000 0.358 32 H C -0.635 174.585 175.328 -0.180 0.000 1.187 32 H CA -0.361 55.635 56.048 -0.087 0.000 1.221 32 H CB 0.786 30.401 29.762 -0.245 0.000 1.799 32 H HN 0.183 nan 8.280 nan 0.000 0.568 33 Y N -0.456 119.678 120.300 -0.277 0.000 2.419 33 Y HA 0.186 4.736 4.550 -0.000 0.000 0.328 33 Y C -0.591 174.775 175.900 -0.890 0.000 1.162 33 Y CA -0.352 57.565 58.100 -0.305 0.000 1.174 33 Y CB 1.240 39.480 38.460 -0.367 0.000 1.228 33 Y HN 0.422 nan 8.280 nan 0.000 0.473 34 W N 0.624 121.904 121.300 -0.033 0.000 2.968 34 W HA 0.619 5.279 4.660 0.000 0.000 0.337 34 W C -0.970 175.456 176.519 -0.156 0.000 1.060 34 W CA -0.507 56.578 57.345 -0.434 0.000 1.240 34 W CB 1.906 30.575 29.460 -1.320 0.000 1.370 34 W HN 0.240 nan 8.180 nan 0.000 0.459 35 S N 1.215 116.995 115.700 0.133 0.000 2.568 35 S HA 0.589 5.059 4.470 0.000 0.000 0.302 35 S C -1.445 173.275 174.600 0.201 0.000 1.082 35 S CA -0.653 57.737 58.200 0.316 0.000 1.009 35 S CB 1.339 64.784 63.200 0.409 0.000 1.069 35 S HN 0.397 nan 8.310 nan 0.000 0.500 36 W N 1.565 123.052 121.300 0.312 0.000 2.573 36 W HA 0.715 5.375 4.660 -0.000 0.000 0.326 36 W C -0.844 175.748 176.519 0.122 0.000 1.049 36 W CA -0.458 57.025 57.345 0.230 0.000 1.220 36 W CB 0.938 30.504 29.460 0.177 0.000 1.373 36 W HN 0.345 nan 8.180 nan 0.000 0.507 37 I N 3.054 123.909 120.570 0.475 0.000 2.686 37 I HA 0.492 4.662 4.170 0.000 0.000 0.295 37 I C -0.368 175.962 176.117 0.355 0.000 1.114 37 I CA -1.135 60.390 61.300 0.375 0.000 1.038 37 I CB 2.074 40.316 38.000 0.404 0.000 1.238 37 I HN 0.407 nan 8.210 nan 0.000 0.420 38 R N 3.888 124.471 120.500 0.138 0.000 2.854 38 R HA 0.836 5.176 4.340 0.000 0.000 0.271 38 R C -1.284 175.012 176.300 -0.006 0.000 0.994 38 R CA -0.928 55.078 56.100 -0.157 0.000 0.945 38 R CB 2.067 31.891 30.300 -0.794 0.000 1.194 38 R HN 0.629 nan 8.270 nan 0.000 0.476 39 Q N 1.915 121.693 119.800 -0.036 0.000 2.263 39 Q HA 0.312 4.652 4.340 0.000 0.000 0.266 39 Q C -1.398 174.599 176.000 -0.004 0.000 1.002 39 Q CA -0.515 55.323 55.803 0.058 0.000 0.790 39 Q CB 2.432 31.295 28.738 0.208 0.000 1.272 39 Q HN 0.786 nan 8.270 nan 0.000 0.435 40 S N 4.489 120.190 115.700 0.002 0.000 2.592 40 S HA 0.359 4.829 4.470 0.000 0.000 0.271 40 S C -2.425 172.196 174.600 0.036 0.000 1.326 40 S CA -0.840 57.367 58.200 0.011 0.000 1.024 40 S CB 0.630 63.842 63.200 0.020 0.000 0.921 40 S HN 0.562 nan 8.310 nan 0.000 0.527 41 P HA 0.095 nan 4.420 nan 0.000 0.260 41 P C 1.020 178.350 177.300 0.049 0.000 1.172 41 P CA 1.155 64.284 63.100 0.048 0.000 0.760 41 P CB -0.054 31.678 31.700 0.054 0.000 0.773 42 G N 2.103 110.933 108.800 0.050 0.000 2.353 42 G HA2 -0.279 3.681 3.960 0.000 0.000 0.258 42 G HA3 -0.279 3.681 3.960 0.000 0.000 0.258 42 G C 0.578 175.504 174.900 0.043 0.000 1.013 42 G CA 0.351 45.478 45.100 0.045 0.000 0.622 42 G HN 0.471 nan 8.290 nan 0.000 0.535 43 K N 1.054 121.481 120.400 0.045 0.000 2.386 43 K HA 0.588 4.908 4.320 0.000 0.000 0.249 43 K C 1.240 177.869 176.600 0.050 0.000 1.055 43 K CA 0.226 56.540 56.287 0.044 0.000 0.930 43 K CB -0.351 32.175 32.500 0.043 0.000 1.230 43 K HN 0.410 nan 8.250 nan 0.000 0.507 44 G N -0.330 108.502 108.800 0.053 0.000 2.568 44 G HA2 0.510 4.470 3.960 0.000 0.000 0.293 44 G HA3 0.510 4.470 3.960 0.000 0.000 0.293 44 G C -0.562 174.389 174.900 0.084 0.000 1.347 44 G CA -0.784 44.353 45.100 0.061 0.000 1.039 44 G HN 0.277 nan 8.290 nan 0.000 0.523 45 L N -0.017 121.267 121.223 0.102 0.000 2.350 45 L HA 0.416 4.756 4.340 0.000 0.000 0.275 45 L C 0.239 177.209 176.870 0.167 0.000 1.099 45 L CA -0.238 54.694 54.840 0.153 0.000 0.808 45 L CB 1.410 43.575 42.059 0.177 0.000 1.149 45 L HN 0.501 nan 8.230 nan 0.000 0.442 46 Q N 2.851 122.763 119.800 0.187 0.000 2.290 46 Q HA 0.166 4.506 4.340 0.000 0.000 0.269 46 Q C -1.433 174.728 176.000 0.269 0.000 1.016 46 Q CA -0.776 55.145 55.803 0.198 0.000 0.754 46 Q CB 1.468 30.278 28.738 0.120 0.000 1.247 46 Q HN 0.582 nan 8.270 nan 0.000 0.451 47 W N 6.312 127.694 121.300 0.138 0.000 2.251 47 W HA 0.201 4.861 4.660 0.000 0.000 0.327 47 W C -0.408 176.213 176.519 0.170 0.000 1.361 47 W CA 0.184 57.626 57.345 0.160 0.000 1.234 47 W CB 0.506 30.050 29.460 0.141 0.000 1.212 47 W HN 0.795 nan 8.180 nan 0.000 0.557 48 I N 4.449 124.750 120.570 -0.448 0.000 2.810 48 I HA 0.376 4.546 4.170 0.000 0.000 0.262 48 I C 1.416 176.991 176.117 -0.902 0.000 1.131 48 I CA 0.863 61.905 61.300 -0.430 0.000 1.453 48 I CB -0.393 37.539 38.000 -0.112 0.000 1.161 48 I HN 0.602 nan 8.210 nan 0.000 0.444 49 G N -0.353 107.599 108.800 -1.413 0.000 2.324 49 G HA2 0.287 4.247 3.960 0.000 0.000 0.293 49 G HA3 0.287 4.247 3.960 0.000 0.000 0.293 49 G C -1.939 172.913 174.900 -0.079 0.000 1.297 49 G CA -0.445 43.999 45.100 -1.093 0.000 0.853 49 G HN 0.157 nan 8.290 nan 0.000 0.535 50 Y N -1.608 118.886 120.300 0.323 0.000 2.677 50 Y HA 0.880 5.430 4.550 -0.000 0.000 0.334 50 Y C -1.059 175.070 175.900 0.381 0.000 1.154 50 Y CA -1.595 56.759 58.100 0.424 0.000 1.070 50 Y CB 2.006 40.770 38.460 0.507 0.000 1.294 50 Y HN 0.815 nan 8.280 nan 0.000 0.475 51 I N 1.899 122.904 120.570 0.725 0.000 2.619 51 I HA 0.361 4.531 4.170 0.000 0.000 0.292 51 I C -1.724 174.727 176.117 0.558 0.000 1.100 51 I CA -1.053 60.575 61.300 0.547 0.000 1.043 51 I CB 1.746 39.976 38.000 0.382 0.000 1.239 51 I HN 0.802 nan 8.210 nan 0.000 0.420 52 Y N 6.950 127.397 120.300 0.245 0.000 2.304 52 Y HA 0.102 4.652 4.550 0.000 0.000 0.327 52 Y C 0.737 176.641 175.900 0.006 0.000 1.209 52 Y CA -0.592 57.439 58.100 -0.115 0.000 1.299 52 Y CB 0.743 39.056 38.460 -0.245 0.000 1.249 52 Y HN 0.613 nan 8.280 nan 0.000 0.519 53 Y N 1.630 121.623 120.300 -0.511 0.000 2.241 53 Y HA -0.212 4.338 4.550 -0.000 0.000 0.286 53 Y C 2.250 177.947 175.900 -0.340 0.000 1.166 53 Y CA 1.706 59.598 58.100 -0.345 0.000 1.203 53 Y CB -0.861 37.399 38.460 -0.334 0.000 0.977 53 Y HN 0.559 nan 8.280 nan 0.000 0.529 54 S N 0.181 115.015 115.700 -1.442 0.000 2.387 54 S HA -0.073 4.397 4.470 0.000 0.000 0.230 54 S C 1.946 176.344 174.600 -0.338 0.000 1.035 54 S CA 2.406 60.060 58.200 -0.911 0.000 1.014 54 S CB -1.038 61.864 63.200 -0.497 0.000 0.836 54 S HN 1.203 nan 8.310 nan 0.000 0.466 55 G N -0.163 108.546 108.800 -0.153 0.000 2.480 55 G HA2 -0.162 3.798 3.960 0.000 0.000 0.193 55 G HA3 -0.162 3.798 3.960 0.000 0.000 0.193 55 G C 0.186 175.116 174.900 0.049 0.000 1.004 55 G CA 0.242 45.327 45.100 -0.024 0.000 0.696 55 G HN 1.448 nan 8.290 nan 0.000 0.478 56 S N 1.110 116.859 115.700 0.082 0.000 2.562 56 S HA 0.580 5.050 4.470 0.000 0.000 0.281 56 S C 0.410 175.082 174.600 0.120 0.000 1.333 56 S CA 0.978 59.234 58.200 0.092 0.000 1.052 56 S CB 1.513 64.784 63.200 0.120 0.000 0.884 56 S HN 1.617 nan 8.310 nan 0.000 0.506 57 T N -0.836 113.701 114.554 -0.028 0.000 2.910 57 T HA 0.690 5.040 4.350 0.000 0.000 0.287 57 T C -0.903 173.534 174.700 -0.438 0.000 1.050 57 T CA -0.979 61.009 62.100 -0.187 0.000 1.011 57 T CB 1.505 70.183 68.868 -0.318 0.000 1.195 57 T HN 0.705 nan 8.240 nan 0.000 0.540 58 N N -0.062 118.211 118.700 -0.712 0.000 2.616 58 N HA 0.289 5.029 4.740 0.000 0.000 0.281 58 N C -2.086 173.192 175.510 -0.386 0.000 1.145 58 N CA -0.557 52.123 53.050 -0.616 0.000 0.919 58 N CB 0.782 38.874 38.487 -0.658 0.000 1.509 58 N HN 0.789 nan 8.380 nan 0.000 0.537 59 Y N 0.512 120.744 120.300 -0.113 0.000 2.453 59 Y HA 0.437 4.987 4.550 0.000 0.000 0.326 59 Y C 1.174 177.037 175.900 -0.062 0.000 1.186 59 Y CA -1.349 56.648 58.100 -0.172 0.000 1.200 59 Y CB 1.538 39.933 38.460 -0.108 0.000 1.247 59 Y HN 0.427 nan 8.280 nan 0.000 0.482 60 S N 3.619 119.318 115.700 -0.001 0.000 2.533 60 S HA 0.049 4.519 4.470 0.000 0.000 0.282 60 S C -1.377 173.314 174.600 0.151 0.000 1.304 60 S CA -1.380 56.921 58.200 0.169 0.000 1.063 60 S CB 0.605 63.862 63.200 0.095 0.000 0.881 60 S HN 0.466 nan 8.310 nan 0.000 0.493 61 P HA -0.144 nan 4.420 nan 0.000 0.215 61 P C 1.357 178.709 177.300 0.088 0.000 1.157 61 P CA 1.601 64.773 63.100 0.120 0.000 0.874 61 P CB -0.411 31.356 31.700 0.113 0.000 0.790 62 S N -1.670 114.081 115.700 0.086 0.000 2.595 62 S HA 0.013 4.483 4.470 0.000 0.000 0.235 62 S C 1.728 176.352 174.600 0.040 0.000 0.974 62 S CA 0.587 58.824 58.200 0.061 0.000 0.942 62 S CB -1.044 62.196 63.200 0.067 0.000 0.766 62 S HN 0.124 nan 8.310 nan 0.000 0.536 63 L N -0.762 120.479 121.223 0.031 0.000 2.948 63 L HA 0.373 4.713 4.340 0.000 0.000 0.259 63 L C 2.111 178.962 176.870 -0.032 0.000 1.136 63 L CA -0.076 54.756 54.840 -0.013 0.000 0.959 63 L CB 0.011 42.044 42.059 -0.044 0.000 1.370 63 L HN 0.104 nan 8.230 nan 0.000 0.552 64 K N 0.969 121.385 120.400 0.026 0.000 2.097 64 K HA -0.309 4.011 4.320 0.000 0.000 0.214 64 K C 2.153 178.767 176.600 0.023 0.000 1.052 64 K CA 2.405 58.738 56.287 0.077 0.000 0.932 64 K CB -0.125 32.454 32.500 0.132 0.000 0.716 64 K HN 0.407 nan 8.250 nan 0.000 0.455 65 S N -0.050 115.658 115.700 0.013 0.000 2.440 65 S HA -0.161 4.309 4.470 0.000 0.000 0.238 65 S C 1.522 176.101 174.600 -0.035 0.000 1.010 65 S CA 1.240 59.441 58.200 0.002 0.000 0.972 65 S CB -0.237 62.966 63.200 0.005 0.000 0.774 65 S HN 0.391 nan 8.310 nan 0.000 0.501 66 R N 0.074 120.529 120.500 -0.074 0.000 2.476 66 R HA 0.384 4.724 4.340 0.000 0.000 0.276 66 R C -0.735 175.460 176.300 -0.175 0.000 0.941 66 R CA -0.076 55.965 56.100 -0.100 0.000 1.088 66 R CB 0.833 31.086 30.300 -0.078 0.000 1.216 66 R HN 0.250 nan 8.270 nan 0.000 0.533 67 V N 0.978 120.721 119.914 -0.285 0.000 2.472 67 V HA 0.393 4.513 4.120 0.000 0.000 0.290 67 V C 0.021 175.765 176.094 -0.583 0.000 1.037 67 V CA -0.420 61.584 62.300 -0.493 0.000 0.908 67 V CB 1.885 33.258 31.823 -0.750 0.000 0.985 67 V HN 0.013 nan 8.190 nan 0.000 0.454 68 T N 5.554 119.865 114.554 -0.404 0.000 2.937 68 T HA 0.589 4.939 4.350 0.000 0.000 0.297 68 T C -0.562 174.096 174.700 -0.069 0.000 0.991 68 T CA -0.150 61.841 62.100 -0.183 0.000 0.990 68 T CB 0.870 69.699 68.868 -0.065 0.000 0.991 68 T HN 0.418 nan 8.240 nan 0.000 0.440 69 I N 3.717 124.390 120.570 0.172 0.000 2.355 69 I HA 0.418 4.588 4.170 0.000 0.000 0.288 69 I C 0.616 176.911 176.117 0.297 0.000 0.999 69 I CA -0.605 60.876 61.300 0.300 0.000 1.163 69 I CB 1.463 39.773 38.000 0.517 0.000 1.316 69 I HN 0.626 nan 8.210 nan 0.000 0.454 70 S N 5.851 121.696 115.700 0.242 0.000 2.681 70 S HA 0.777 5.247 4.470 0.000 0.000 0.299 70 S C -0.717 174.027 174.600 0.240 0.000 1.113 70 S CA -0.713 57.602 58.200 0.191 0.000 1.013 70 S CB 2.588 65.854 63.200 0.109 0.000 1.076 70 S HN 0.384 nan 8.310 nan 0.000 0.534 71 V N 0.517 120.529 119.914 0.163 0.000 2.789 71 V HA 0.773 4.893 4.120 0.000 0.000 0.311 71 V C -1.688 174.449 176.094 0.072 0.000 1.073 71 V CA -0.530 61.855 62.300 0.142 0.000 0.921 71 V CB 2.103 33.986 31.823 0.101 0.000 1.009 71 V HN 1.119 nan 8.190 nan 0.000 0.426 72 E N 2.950 123.180 120.200 0.051 0.000 2.873 72 E HA 0.305 4.655 4.350 0.000 0.000 0.232 72 E C 0.772 177.371 176.600 -0.001 0.000 1.123 72 E CA 0.276 56.688 56.400 0.020 0.000 0.809 72 E CB 0.967 30.677 29.700 0.017 0.000 1.366 72 E HN 0.860 nan 8.360 nan 0.000 0.400 73 T N 0.055 114.609 114.554 -0.001 0.000 2.803 73 T HA -0.181 4.169 4.350 0.000 0.000 0.269 73 T C 1.877 176.572 174.700 -0.008 0.000 1.052 73 T CA 1.085 63.181 62.100 -0.006 0.000 1.136 73 T CB -0.220 68.670 68.868 0.036 0.000 0.864 73 T HN 0.304 nan 8.240 nan 0.000 0.467 74 A N 2.379 125.198 122.820 -0.001 0.000 1.917 74 A HA -0.142 4.178 4.320 0.000 0.000 0.219 74 A C 2.292 179.870 177.584 -0.010 0.000 1.182 74 A CA 1.828 53.863 52.037 -0.003 0.000 0.633 74 A CB -0.534 18.465 19.000 -0.001 0.000 0.819 74 A HN 0.625 nan 8.150 nan 0.000 0.448 75 K N -1.850 118.541 120.400 -0.014 0.000 2.358 75 K HA 0.103 4.423 4.320 0.000 0.000 0.197 75 K C 0.060 176.641 176.600 -0.032 0.000 1.025 75 K CA 0.246 56.522 56.287 -0.019 0.000 1.104 75 K CB 0.294 32.785 32.500 -0.015 0.000 0.855 75 K HN 0.423 nan 8.250 nan 0.000 0.531 76 N N 2.578 121.252 118.700 -0.044 0.000 2.746 76 N HA -0.176 4.564 4.740 0.000 0.000 0.250 76 N C -1.457 173.991 175.510 -0.103 0.000 1.055 76 N CA 0.916 53.917 53.050 -0.082 0.000 0.699 76 N CB -0.819 37.626 38.487 -0.070 0.000 0.919 76 N HN 0.543 nan 8.380 nan 0.000 0.548 77 Q N -0.713 119.044 119.800 -0.071 0.000 2.482 77 Q HA 0.626 4.966 4.340 0.000 0.000 0.286 77 Q C -0.825 175.228 176.000 0.089 0.000 1.007 77 Q CA -1.099 54.688 55.803 -0.026 0.000 0.801 77 Q CB 1.391 30.114 28.738 -0.026 0.000 1.455 77 Q HN 0.198 nan 8.270 nan 0.000 0.398 78 F N -1.087 118.793 119.950 -0.118 0.000 2.631 78 F HA 0.921 5.448 4.527 0.000 0.000 0.328 78 F C -1.062 174.894 175.800 0.260 0.000 1.067 78 F CA -0.853 57.165 58.000 0.030 0.000 0.969 78 F CB 2.273 41.269 39.000 -0.007 0.000 1.332 78 F HN 0.581 nan 8.300 nan 0.000 0.490 79 S N 1.399 117.266 115.700 0.278 0.000 2.588 79 S HA 0.705 5.175 4.470 0.000 0.000 0.275 79 S C -1.771 172.876 174.600 0.079 0.000 1.130 79 S CA -0.676 57.608 58.200 0.139 0.000 0.855 79 S CB 2.094 65.309 63.200 0.025 0.000 1.116 79 S HN 0.794 nan 8.310 nan 0.000 0.472 80 L N 1.731 122.705 121.223 -0.414 0.000 2.333 80 L HA 0.873 5.213 4.340 0.000 0.000 0.269 80 L C -1.005 175.611 176.870 -0.423 0.000 1.010 80 L CA -0.346 54.105 54.840 -0.647 0.000 0.818 80 L CB 1.619 42.818 42.059 -1.434 0.000 1.306 80 L HN 0.645 nan 8.230 nan 0.000 0.430 81 K N 3.728 123.924 120.400 -0.339 0.000 2.501 81 K HA 0.854 5.174 4.320 0.000 0.000 0.252 81 K C -1.714 174.729 176.600 -0.263 0.000 0.934 81 K CA -0.356 55.772 56.287 -0.265 0.000 0.797 81 K CB 1.250 33.647 32.500 -0.173 0.000 1.270 81 K HN 0.516 nan 8.250 nan 0.000 0.431 82 M N 2.181 121.759 119.600 -0.037 0.000 2.415 82 M HA 0.230 4.710 4.480 0.000 0.000 0.292 82 M C -1.204 175.093 176.300 -0.004 0.000 1.107 82 M CA -0.567 54.718 55.300 -0.025 0.000 0.927 82 M CB 1.199 33.774 32.600 -0.042 0.000 1.808 82 M HN 0.831 nan 8.290 nan 0.000 0.509 83 T N -1.613 112.948 114.554 0.012 0.000 2.887 83 T HA 0.834 5.184 4.350 0.000 0.000 0.292 83 T C 1.032 175.753 174.700 0.036 0.000 1.087 83 T CA -0.135 61.978 62.100 0.021 0.000 1.009 83 T CB 1.818 70.697 68.868 0.019 0.000 1.203 83 T HN 0.680 nan 8.240 nan 0.000 0.518 84 A N 0.740 123.584 122.820 0.041 0.000 1.958 84 A HA 0.040 4.360 4.320 0.000 0.000 0.221 84 A C 2.501 180.117 177.584 0.054 0.000 1.178 84 A CA 2.421 54.489 52.037 0.053 0.000 0.642 84 A CB -1.598 17.433 19.000 0.051 0.000 0.816 84 A HN 1.468 nan 8.150 nan 0.000 0.453 85 A N -0.761 122.086 122.820 0.045 0.000 2.178 85 A HA -0.119 4.201 4.320 0.000 0.000 0.218 85 A C 1.375 178.990 177.584 0.053 0.000 1.157 85 A CA 1.640 53.703 52.037 0.044 0.000 0.689 85 A CB -0.352 18.669 19.000 0.035 0.000 0.787 85 A HN 0.499 nan 8.150 nan 0.000 0.465 86 D N -0.672 119.768 120.400 0.065 0.000 2.349 86 D HA 0.048 4.688 4.640 0.000 0.000 0.214 86 D C -0.031 176.361 176.300 0.154 0.000 1.063 86 D CA 0.360 54.423 54.000 0.105 0.000 0.847 86 D CB -0.047 40.808 40.800 0.091 0.000 0.933 86 D HN 0.171 nan 8.370 nan 0.000 0.513 87 T N 1.598 116.216 114.554 0.108 0.000 2.784 87 T HA 0.446 4.796 4.350 0.000 0.000 0.291 87 T C 0.184 174.943 174.700 0.097 0.000 0.942 87 T CA 0.071 62.240 62.100 0.114 0.000 1.161 87 T CB 0.709 69.629 68.868 0.086 0.000 0.885 87 T HN 0.133 nan 8.240 nan 0.000 0.534 88 A N 3.268 126.172 122.820 0.139 0.000 2.566 88 A HA 0.635 4.955 4.320 0.000 0.000 0.290 88 A C -1.018 176.576 177.584 0.016 0.000 1.071 88 A CA -0.803 51.228 52.037 -0.009 0.000 0.658 88 A CB 0.889 19.742 19.000 -0.245 0.000 1.285 88 A HN 0.541 nan 8.150 nan 0.000 0.427 89 V N 1.127 120.982 119.914 -0.098 0.000 2.461 89 V HA 0.379 4.499 4.120 0.000 0.000 0.275 89 V C -1.061 174.855 176.094 -0.296 0.000 1.047 89 V CA 0.124 62.334 62.300 -0.149 0.000 0.955 89 V CB 0.250 31.938 31.823 -0.225 0.000 0.988 89 V HN 0.626 nan 8.190 nan 0.000 0.471 90 Y N 4.421 124.596 120.300 -0.209 0.000 2.331 90 Y HA 0.590 5.140 4.550 -0.000 0.000 0.338 90 Y C -0.274 175.630 175.900 0.007 0.000 0.992 90 Y CA -0.660 57.424 58.100 -0.026 0.000 1.121 90 Y CB 1.205 39.654 38.460 -0.018 0.000 1.184 90 Y HN 0.532 nan 8.280 nan 0.000 0.469 91 Y N 1.798 122.391 120.300 0.490 0.000 2.409 91 Y HA 0.533 5.083 4.550 0.000 0.000 0.339 91 Y C 0.208 176.298 175.900 0.317 0.000 1.033 91 Y CA -1.293 57.064 58.100 0.428 0.000 1.094 91 Y CB 1.250 39.993 38.460 0.472 0.000 1.210 91 Y HN 0.684 nan 8.280 nan 0.000 0.456 92 c N 0.868 119.539 118.600 0.119 0.000 2.366 92 c HA 1.014 5.584 4.570 0.000 0.000 0.345 92 c C -0.011 174.045 174.090 -0.056 0.000 1.209 92 c CA -0.721 55.396 56.329 -0.354 0.000 2.050 92 c CB 0.132 42.107 42.510 -0.891 0.000 2.359 92 c HN 1.022 nan 8.230 nan 0.000 0.527 93 A N 2.417 125.178 122.820 -0.098 0.000 2.604 93 A HA 0.776 5.096 4.320 0.000 0.000 0.295 93 A C -0.746 176.711 177.584 -0.213 0.000 1.067 93 A CA -0.678 51.182 52.037 -0.295 0.000 0.683 93 A CB 1.038 19.430 19.000 -1.012 0.000 1.281 93 A HN 1.035 nan 8.150 nan 0.000 0.407 94 R N 0.416 120.723 120.500 -0.321 0.000 2.490 94 R HA 0.539 4.879 4.340 0.000 0.000 0.278 94 R C 0.776 176.786 176.300 -0.484 0.000 1.069 94 R CA 1.528 57.228 56.100 -0.666 0.000 1.080 94 R CB 0.810 30.601 30.300 -0.849 0.000 1.030 94 R HN 2.323 nan 8.270 nan 0.000 0.491 95 G N 3.621 112.129 108.800 -0.486 0.000 2.500 95 G HA2 -0.180 3.780 3.960 0.000 0.000 0.209 95 G HA3 -0.180 3.780 3.960 0.000 0.000 0.209 95 G C -2.295 172.449 174.900 -0.260 0.000 1.283 95 G CA -0.307 44.597 45.100 -0.327 0.000 0.960 95 G HN 0.495 nan 8.290 nan 0.000 0.528 96 P HA 0.214 nan 4.420 nan 0.000 0.240 96 P C 0.824 177.886 177.300 -0.398 0.000 1.190 96 P CA 0.600 63.513 63.100 -0.311 0.000 0.781 96 P CB 0.200 31.714 31.700 -0.310 0.000 0.931 97 V N 4.092 123.623 119.914 -0.639 0.000 2.614 97 V HA 0.165 4.285 4.120 0.000 0.000 0.291 97 V C -1.782 174.004 176.094 -0.512 0.000 1.049 97 V CA -1.628 60.210 62.300 -0.769 0.000 1.038 97 V CB 0.360 31.273 31.823 -1.516 0.000 0.980 97 V HN 0.087 nan 8.190 nan 0.000 0.481 98 P HA 0.134 nan 4.420 nan 0.000 0.274 98 P C 0.236 177.519 177.300 -0.028 0.000 1.237 98 P CA -0.369 62.650 63.100 -0.136 0.000 0.793 98 P CB 0.899 32.527 31.700 -0.120 0.000 0.977 99 A N 2.358 125.168 122.820 -0.017 0.000 2.265 99 A HA -0.032 4.288 4.320 0.000 0.000 0.203 99 A C 0.885 178.479 177.584 0.016 0.000 1.285 99 A CA 0.575 52.589 52.037 -0.038 0.000 0.839 99 A CB -1.479 17.321 19.000 -0.333 0.000 0.758 99 A HN 0.452 nan 8.150 nan 0.000 0.502 100 L N 0.570 121.769 121.223 -0.040 0.000 2.270 100 L HA 0.408 4.748 4.340 0.000 0.000 0.286 100 L C -0.336 176.533 176.870 -0.001 0.000 1.059 100 L CA -0.473 54.285 54.840 -0.137 0.000 0.839 100 L CB 0.720 42.644 42.059 -0.226 0.000 1.221 100 L HN 0.163 nan 8.230 nan 0.000 0.431 101 D N 3.652 123.995 120.400 -0.096 0.000 2.614 101 D HA 0.504 5.144 4.640 0.000 0.000 0.264 101 D C -2.646 173.620 176.300 -0.058 0.000 1.092 101 D CA -1.789 52.230 54.000 0.031 0.000 1.071 101 D CB 1.872 42.690 40.800 0.030 0.000 1.443 101 D HN -0.031 nan 8.370 nan 0.000 0.528 102 P HA -0.179 nan 4.420 nan 0.000 0.274 102 P C -0.856 176.551 177.300 0.178 0.000 1.164 102 P CA 0.915 64.107 63.100 0.152 0.000 0.767 102 P CB 0.219 31.985 31.700 0.109 0.000 0.733 103 W N 1.149 122.476 121.300 0.045 0.000 2.630 103 W HA 0.624 5.284 4.660 -0.000 0.000 0.365 103 W C 1.067 177.659 176.519 0.123 0.000 1.270 103 W CA 0.103 57.494 57.345 0.076 0.000 1.291 103 W CB 0.306 29.775 29.460 0.015 0.000 1.440 103 W HN 0.391 nan 8.180 nan 0.000 0.652 104 G N -0.193 108.866 108.800 0.431 0.000 2.543 104 G HA2 0.244 4.204 3.960 0.000 0.000 0.267 104 G HA3 0.244 4.204 3.960 0.000 0.000 0.267 104 G C 0.213 175.348 174.900 0.392 0.000 1.406 104 G CA -0.303 45.001 45.100 0.339 0.000 1.048 104 G HN 0.383 nan 8.290 nan 0.000 0.548 105 Q N -0.632 119.349 119.800 0.301 0.000 2.339 105 Q HA 0.249 4.589 4.340 0.000 0.000 0.205 105 Q C 1.160 177.348 176.000 0.314 0.000 0.925 105 Q CA 0.770 56.736 55.803 0.272 0.000 0.898 105 Q CB 0.213 29.041 28.738 0.150 0.000 1.013 105 Q HN 1.324 nan 8.270 nan 0.000 0.504 106 G N 0.997 109.918 108.800 0.203 0.000 2.719 106 G HA2 -0.129 3.831 3.960 0.000 0.000 0.686 106 G HA3 -0.129 3.831 3.960 0.000 0.000 0.686 106 G C -0.789 174.059 174.900 -0.087 0.000 1.201 106 G CA -0.333 44.646 45.100 -0.201 0.000 0.768 106 G HN 0.062 nan 8.290 nan 0.000 0.629 107 T N 1.755 116.267 114.554 -0.071 0.000 2.824 107 T HA 0.542 4.892 4.350 0.000 0.000 0.282 107 T C 0.026 174.714 174.700 -0.019 0.000 0.993 107 T CA -0.486 61.596 62.100 -0.029 0.000 0.967 107 T CB 1.723 70.585 68.868 -0.011 0.000 0.960 107 T HN 1.166 nan 8.240 nan 0.000 0.441 108 L N 5.285 126.488 121.223 -0.034 0.000 2.315 108 L HA 0.515 4.855 4.340 0.000 0.000 0.283 108 L C -0.783 176.077 176.870 -0.017 0.000 1.089 108 L CA -0.036 54.795 54.840 -0.015 0.000 0.833 108 L CB 0.112 42.145 42.059 -0.043 0.000 1.170 108 L HN 0.417 nan 8.230 nan 0.000 0.442 109 V N 4.405 124.346 119.914 0.045 0.000 2.435 109 V HA 0.539 4.659 4.120 0.000 0.000 0.290 109 V C 0.213 176.314 176.094 0.012 0.000 1.030 109 V CA -0.492 61.797 62.300 -0.018 0.000 0.881 109 V CB 1.606 33.363 31.823 -0.109 0.000 0.983 109 V HN 0.847 nan 8.190 nan 0.000 0.445 110 T N 3.916 118.451 114.554 -0.033 0.000 2.807 110 T HA 0.497 4.847 4.350 0.000 0.000 0.279 110 T C -0.303 174.408 174.700 0.019 0.000 0.993 110 T CA -0.455 61.643 62.100 -0.004 0.000 0.970 110 T CB 1.653 70.480 68.868 -0.068 0.000 0.950 110 T HN 0.328 nan 8.240 nan 0.000 0.441 111 V N 3.349 123.296 119.914 0.055 0.000 2.368 111 V HA 0.683 4.803 4.120 0.000 0.000 0.266 111 V C 0.244 176.400 176.094 0.102 0.000 1.045 111 V CA -0.192 62.142 62.300 0.056 0.000 0.899 111 V CB 0.683 32.533 31.823 0.045 0.000 1.006 111 V HN 0.979 nan 8.190 nan 0.000 0.470 112 S N 2.794 118.565 115.700 0.117 0.000 2.543 112 S HA 0.329 4.799 4.470 0.000 0.000 0.274 112 S C 0.752 175.428 174.600 0.127 0.000 1.149 112 S CA 0.094 58.392 58.200 0.163 0.000 0.866 112 S CB 2.062 65.472 63.200 0.349 0.000 1.111 112 S HN 0.880 nan 8.310 nan 0.000 0.457 113 S N 2.507 118.256 115.700 0.082 0.000 2.496 113 S HA 0.385 4.855 4.470 0.000 0.000 0.224 113 S C 1.044 175.676 174.600 0.053 0.000 0.996 113 S CA 0.374 58.605 58.200 0.052 0.000 0.927 113 S CB -0.439 62.774 63.200 0.021 0.000 0.774 113 S HN 1.264 nan 8.310 nan 0.000 0.524 114 A N 1.848 124.695 122.820 0.045 0.000 2.507 114 A HA 0.515 4.835 4.320 0.000 0.000 0.235 114 A C 0.596 178.255 177.584 0.124 0.000 1.070 114 A CA -0.227 51.794 52.037 -0.027 0.000 0.768 114 A CB -0.024 18.763 19.000 -0.354 0.000 1.011 114 A HN 0.395 nan 8.150 nan 0.000 0.502 115 S N -0.164 115.587 115.700 0.086 0.000 2.617 115 S HA 0.401 4.871 4.470 0.000 0.000 0.269 115 S C 0.529 175.305 174.600 0.293 0.000 1.292 115 S CA -0.377 57.913 58.200 0.149 0.000 1.010 115 S CB 0.778 64.028 63.200 0.084 0.000 0.944 115 S HN 0.777 nan 8.310 nan 0.000 0.536 116 T N 2.596 117.296 114.554 0.244 0.000 2.919 116 T HA 0.298 4.648 4.350 0.000 0.000 0.302 116 T C 0.014 174.871 174.700 0.262 0.000 1.031 116 T CA 0.001 62.270 62.100 0.281 0.000 1.127 116 T CB 0.232 69.197 68.868 0.162 0.000 0.952 116 T HN 0.507 nan 8.240 nan 0.000 0.540 117 K N 1.413 122.013 120.400 0.333 0.000 2.535 117 K HA 0.569 4.889 4.320 0.000 0.000 0.250 117 K C 0.062 176.797 176.600 0.225 0.000 0.948 117 K CA -0.709 55.720 56.287 0.238 0.000 0.796 117 K CB 1.357 33.973 32.500 0.193 0.000 1.216 117 K HN 0.705 nan 8.250 nan 0.000 0.432 118 G N 3.885 112.780 108.800 0.159 0.000 2.527 118 G HA2 0.314 4.274 3.960 0.000 0.000 0.248 118 G HA3 0.314 4.274 3.960 0.000 0.000 0.248 118 G C -2.339 172.568 174.900 0.012 0.000 1.231 118 G CA -1.075 44.081 45.100 0.093 0.000 0.838 118 G HN 0.512 nan 8.290 nan 0.000 0.570 119 P HA 0.262 nan 4.420 nan 0.000 0.276 119 P C -0.573 176.679 177.300 -0.079 0.000 1.244 119 P CA -0.411 62.660 63.100 -0.049 0.000 0.801 119 P CB 1.445 33.018 31.700 -0.212 0.000 1.006 120 S N 0.185 115.828 115.700 -0.095 0.000 2.454 120 S HA 0.419 4.889 4.470 0.000 0.000 0.306 120 S C -0.186 174.064 174.600 -0.583 0.000 1.100 120 S CA -0.630 57.385 58.200 -0.307 0.000 1.087 120 S CB 0.977 64.057 63.200 -0.201 0.000 1.019 120 S HN 0.182 nan 8.310 nan 0.000 0.480 121 V N 4.215 123.709 119.914 -0.699 0.000 2.435 121 V HA 0.596 4.716 4.120 0.000 0.000 0.290 121 V C -0.936 174.683 176.094 -0.792 0.000 1.030 121 V CA -0.500 61.458 62.300 -0.569 0.000 0.881 121 V CB 0.640 32.292 31.823 -0.284 0.000 0.983 121 V HN 0.803 nan 8.190 nan 0.000 0.445 122 F N 5.028 124.999 119.950 0.036 0.000 2.576 122 F HA 0.618 5.145 4.527 0.000 0.000 0.313 122 F C -2.336 173.502 175.800 0.064 0.000 1.078 122 F CA -2.563 55.464 58.000 0.045 0.000 0.921 122 F CB 2.474 41.500 39.000 0.043 0.000 1.232 122 F HN 0.294 nan 8.300 nan 0.000 0.459 123 P HA 0.213 nan 4.420 nan 0.000 0.278 123 P C -0.884 176.527 177.300 0.184 0.000 1.238 123 P CA -0.222 62.998 63.100 0.200 0.000 0.794 123 P CB 1.432 33.232 31.700 0.167 0.000 0.955 124 L N 2.064 123.393 121.223 0.176 0.000 2.353 124 L HA 0.375 4.715 4.340 0.000 0.000 0.269 124 L C 0.882 177.809 176.870 0.095 0.000 1.085 124 L CA -0.853 54.063 54.840 0.128 0.000 0.938 124 L CB 0.416 42.554 42.059 0.132 0.000 1.312 124 L HN 0.400 nan 8.230 nan 0.000 0.429 125 A N 4.696 127.564 122.820 0.081 0.000 2.520 125 A HA 0.398 4.718 4.320 0.000 0.000 0.245 125 A C -2.167 175.438 177.584 0.034 0.000 1.072 125 A CA -0.725 51.349 52.037 0.063 0.000 0.761 125 A CB -0.450 18.585 19.000 0.058 0.000 1.004 125 A HN 0.365 nan 8.150 nan 0.000 0.499 126 P HA 0.228 nan 4.420 nan 0.000 0.275 126 P C -0.435 176.866 177.300 0.003 0.000 1.227 126 P CA -0.115 62.980 63.100 -0.008 0.000 0.781 126 P CB 0.823 32.505 31.700 -0.030 0.000 0.906 127 S N 0.918 116.617 115.700 -0.002 0.000 2.545 127 S HA 0.111 4.581 4.470 0.000 0.000 0.275 127 S C 1.340 175.941 174.600 0.002 0.000 1.299 127 S CA -0.343 57.858 58.200 0.002 0.000 1.048 127 S CB 0.373 63.573 63.200 0.000 0.000 0.938 127 S HN 0.544 nan 8.310 nan 0.000 0.496 128 S N 2.467 118.171 115.700 0.006 0.000 2.522 128 S HA -0.033 4.437 4.470 0.000 0.000 0.227 128 S C 1.465 176.068 174.600 0.004 0.000 0.986 128 S CA 0.355 58.559 58.200 0.007 0.000 0.929 128 S CB -0.107 63.099 63.200 0.011 0.000 0.769 128 S HN 0.699 nan 8.310 nan 0.000 0.529 129 K N 1.964 122.365 120.400 0.003 0.000 2.078 129 K HA -0.059 4.261 4.320 0.000 0.000 0.203 129 K C 2.400 178.999 176.600 -0.001 0.000 1.043 129 K CA 1.156 57.444 56.287 0.001 0.000 0.960 129 K CB -0.403 32.098 32.500 0.001 0.000 0.761 129 K HN 0.464 nan 8.250 nan 0.000 0.448 130 S N 0.084 115.783 115.700 -0.003 0.000 2.414 130 S HA -0.181 4.289 4.470 0.000 0.000 0.238 130 S C 0.941 175.539 174.600 -0.004 0.000 1.055 130 S CA 1.911 60.108 58.200 -0.004 0.000 1.174 130 S CB -0.760 62.436 63.200 -0.007 0.000 1.087 130 S HN 0.308 nan 8.310 nan 0.000 0.428 131 T N 1.094 115.644 114.554 -0.006 0.000 3.734 131 T HA 0.424 4.774 4.350 0.000 0.000 0.238 131 T C 0.577 175.274 174.700 -0.005 0.000 1.205 131 T CA 0.081 62.177 62.100 -0.006 0.000 1.606 131 T CB 0.768 69.632 68.868 -0.007 0.000 0.832 131 T HN 0.581 nan 8.240 nan 0.000 0.655 132 S N 0.136 115.834 115.700 -0.003 0.000 2.660 132 S HA 0.154 4.625 4.470 0.000 0.000 0.228 132 S C 1.224 175.824 174.600 0.001 0.000 0.966 132 S CA -0.165 58.035 58.200 -0.000 0.000 0.940 132 S CB -0.004 63.197 63.200 0.003 0.000 0.773 132 S HN 0.638 nan 8.310 nan 0.000 0.535 133 G N -0.410 108.390 108.800 -0.000 0.000 3.205 133 G HA2 0.610 4.570 3.960 0.000 0.000 0.343 133 G HA3 0.610 4.570 3.960 0.000 0.000 0.343 133 G C 0.372 175.271 174.900 -0.001 0.000 1.305 133 G CA -0.157 44.944 45.100 0.001 0.000 1.120 133 G HN 0.848 nan 8.290 nan 0.000 0.472 134 G N 1.040 109.839 108.800 -0.001 0.000 2.145 134 G HA2 0.313 4.273 3.960 0.000 0.000 0.203 134 G HA3 0.313 4.273 3.960 0.000 0.000 0.203 134 G C 0.133 175.029 174.900 -0.007 0.000 1.096 134 G CA 0.528 45.626 45.100 -0.003 0.000 1.282 134 G HN 1.608 nan 8.290 nan 0.000 0.474 135 T N -1.232 113.314 114.554 -0.012 0.000 2.893 135 T HA 0.960 5.310 4.350 0.000 0.000 0.291 135 T C -0.090 174.592 174.700 -0.030 0.000 1.028 135 T CA 0.735 62.821 62.100 -0.023 0.000 0.995 135 T CB 1.913 70.764 68.868 -0.027 0.000 1.051 135 T HN 2.187 nan 8.240 nan 0.000 0.470 136 A N 1.247 124.038 122.820 -0.048 0.000 2.344 136 A HA 1.035 5.355 4.320 0.000 0.000 0.307 136 A C -0.329 177.201 177.584 -0.090 0.000 1.151 136 A CA -0.859 51.145 52.037 -0.055 0.000 0.842 136 A CB 1.177 20.149 19.000 -0.048 0.000 1.350 136 A HN 1.653 nan 8.150 nan 0.000 0.459 137 A N -0.127 122.644 122.820 -0.082 0.000 2.386 137 A HA 0.804 5.124 4.320 0.000 0.000 0.311 137 A C -0.603 176.918 177.584 -0.105 0.000 1.068 137 A CA -0.351 51.625 52.037 -0.102 0.000 0.743 137 A CB 0.765 19.738 19.000 -0.045 0.000 1.258 137 A HN 1.969 nan 8.150 nan 0.000 0.429 138 L N -0.769 120.357 121.223 -0.161 0.000 2.502 138 L HA 1.085 5.425 4.340 0.000 0.000 0.253 138 L C -0.047 176.771 176.870 -0.088 0.000 1.070 138 L CA -0.523 54.250 54.840 -0.112 0.000 0.871 138 L CB 1.602 43.564 42.059 -0.161 0.000 1.487 138 L HN 1.374 nan 8.230 nan 0.000 0.408 139 G N -1.065 107.793 108.800 0.097 0.000 2.427 139 G HA2 0.494 4.454 3.960 0.000 0.000 0.306 139 G HA3 0.494 4.454 3.960 0.000 0.000 0.306 139 G C -2.111 173.077 174.900 0.480 0.000 1.280 139 G CA -0.397 44.913 45.100 0.350 0.000 0.837 139 G HN 0.775 nan 8.290 nan 0.000 0.482 140 c N -0.253 118.623 118.600 0.459 0.000 2.408 140 c HA 0.707 5.277 4.570 0.000 0.000 0.321 140 c C -0.422 173.790 174.090 0.204 0.000 1.245 140 c CA -0.543 55.931 56.329 0.242 0.000 1.523 140 c CB 0.716 43.251 42.510 0.043 0.000 2.178 140 c HN 0.713 nan 8.230 nan 0.000 0.488 141 L N 5.109 126.449 121.223 0.194 0.000 2.255 141 L HA 0.563 4.903 4.340 0.000 0.000 0.289 141 L C -0.424 176.545 176.870 0.165 0.000 1.046 141 L CA 0.192 55.158 54.840 0.210 0.000 0.816 141 L CB 0.823 43.045 42.059 0.271 0.000 1.197 141 L HN 0.521 nan 8.230 nan 0.000 0.427 142 V N 5.858 125.855 119.914 0.138 0.000 2.368 142 V HA 0.415 4.535 4.120 0.000 0.000 0.266 142 V C 0.226 176.456 176.094 0.227 0.000 1.045 142 V CA -0.540 61.816 62.300 0.094 0.000 0.899 142 V CB 0.772 32.613 31.823 0.029 0.000 1.006 142 V HN 0.721 nan 8.190 nan 0.000 0.470 143 K N 2.986 123.510 120.400 0.208 0.000 2.316 143 K HA 0.430 4.750 4.320 0.000 0.000 0.251 143 K C -0.739 175.998 176.600 0.229 0.000 0.934 143 K CA -0.626 55.813 56.287 0.254 0.000 0.802 143 K CB 1.190 33.885 32.500 0.324 0.000 1.171 143 K HN 0.694 nan 8.250 nan 0.000 0.426 144 D N 2.498 122.990 120.400 0.153 0.000 2.956 144 D HA -0.221 4.419 4.640 0.000 0.000 0.240 144 D C -1.295 175.084 176.300 0.131 0.000 1.141 144 D CA 1.262 55.313 54.000 0.086 0.000 0.820 144 D CB -1.115 39.742 40.800 0.095 0.000 0.988 144 D HN 0.492 nan 8.370 nan 0.000 0.417 145 Y N -1.307 119.030 120.300 0.062 0.000 2.605 145 Y HA 0.810 5.360 4.550 -0.000 0.000 0.343 145 Y C -1.263 174.777 175.900 0.234 0.000 1.036 145 Y CA -1.662 56.436 58.100 -0.003 0.000 1.065 145 Y CB 1.734 40.009 38.460 -0.308 0.000 1.288 145 Y HN -0.025 nan 8.280 nan 0.000 0.481 146 F N 3.386 123.470 119.950 0.224 0.000 2.654 146 F HA 0.653 5.180 4.527 0.000 0.000 0.314 146 F C -3.018 173.018 175.800 0.394 0.000 1.116 146 F CA -1.904 56.274 58.000 0.295 0.000 1.017 146 F CB 2.330 41.425 39.000 0.159 0.000 1.285 146 F HN 0.455 nan 8.300 nan 0.000 0.448 147 P HA 0.268 nan 4.420 nan 0.000 0.332 147 P C -0.984 176.274 177.300 -0.071 0.000 1.298 147 P CA -0.166 62.383 63.100 -0.918 0.000 0.755 147 P CB 1.153 32.218 31.700 -1.058 0.000 1.465 148 E N -0.127 119.918 120.200 -0.258 0.000 2.345 148 E HA 0.292 4.642 4.350 0.000 0.000 0.259 148 E C -1.863 174.694 176.600 -0.072 0.000 1.117 148 E CA -1.219 55.115 56.400 -0.110 0.000 0.913 148 E CB -0.009 29.476 29.700 -0.359 0.000 1.057 148 E HN 0.427 nan 8.360 nan 0.000 0.432 149 P HA 0.270 nan 4.420 nan 0.000 0.293 149 P C -0.926 176.391 177.300 0.028 0.000 1.305 149 P CA -0.558 62.548 63.100 0.011 0.000 0.874 149 P CB 1.139 32.822 31.700 -0.028 0.000 1.288 150 V N -3.852 116.018 119.914 -0.072 0.000 3.046 150 V HA 0.963 5.083 4.120 0.000 0.000 0.316 150 V C -0.719 175.319 176.094 -0.095 0.000 1.104 150 V CA -0.767 61.437 62.300 -0.159 0.000 1.006 150 V CB 1.321 32.879 31.823 -0.440 0.000 1.058 150 V HN 0.788 nan 8.190 nan 0.000 0.440 151 T N -0.383 114.113 114.554 -0.097 0.000 3.011 151 T HA 0.738 5.088 4.350 0.000 0.000 0.303 151 T C -0.748 173.894 174.700 -0.097 0.000 0.997 151 T CA -0.565 61.493 62.100 -0.070 0.000 1.007 151 T CB 0.925 69.763 68.868 -0.051 0.000 1.017 151 T HN 0.921 nan 8.240 nan 0.000 0.443 152 V N 2.773 122.632 119.914 -0.093 0.000 2.713 152 V HA 0.919 5.039 4.120 0.000 0.000 0.307 152 V C 0.427 176.431 176.094 -0.150 0.000 1.052 152 V CA -0.662 61.537 62.300 -0.169 0.000 0.967 152 V CB 1.577 33.290 31.823 -0.183 0.000 1.019 152 V HN 1.267 nan 8.190 nan 0.000 0.459 153 S N 1.355 116.902 115.700 -0.255 0.000 2.651 153 S HA 0.775 5.245 4.470 0.000 0.000 0.279 153 S C -1.956 172.461 174.600 -0.306 0.000 1.148 153 S CA -0.861 57.255 58.200 -0.140 0.000 0.837 153 S CB 1.663 64.835 63.200 -0.046 0.000 1.138 153 S HN 0.541 nan 8.310 nan 0.000 0.478 154 W N 0.870 122.185 121.300 0.026 0.000 2.656 154 W HA 0.556 5.216 4.660 -0.000 0.000 0.327 154 W C -0.213 176.338 176.519 0.053 0.000 1.041 154 W CA -0.238 57.139 57.345 0.054 0.000 1.229 154 W CB 1.009 30.514 29.460 0.076 0.000 1.397 154 W HN 0.846 nan 8.180 nan 0.000 0.479 155 N N 1.833 120.696 118.700 0.272 0.000 2.714 155 N HA -0.245 4.495 4.740 0.000 0.000 0.252 155 N C 0.134 175.694 175.510 0.084 0.000 1.014 155 N CA 1.688 54.828 53.050 0.150 0.000 0.735 155 N CB -1.688 36.886 38.487 0.144 0.000 0.924 155 N HN 0.530 nan 8.380 nan 0.000 0.540 156 S N -2.705 113.023 115.700 0.047 0.000 3.635 156 S HA -0.133 4.337 4.470 0.000 0.000 0.328 156 S C 1.283 175.904 174.600 0.036 0.000 1.135 156 S CA 1.713 59.925 58.200 0.019 0.000 0.942 156 S CB -1.585 61.621 63.200 0.010 0.000 0.930 156 S HN 1.681 nan 8.310 nan 0.000 0.512 157 G N -0.537 108.305 108.800 0.069 0.000 2.162 157 G HA2 -0.173 3.787 3.960 0.000 0.000 0.260 157 G HA3 -0.173 3.787 3.960 0.000 0.000 0.260 157 G C 0.946 175.889 174.900 0.073 0.000 0.976 157 G CA 1.048 46.193 45.100 0.075 0.000 0.655 157 G HN 1.639 nan 8.290 nan 0.000 0.533 158 A N -0.617 122.249 122.820 0.076 0.000 1.855 158 A HA 0.414 4.734 4.320 0.000 0.000 0.215 158 A C 1.466 179.096 177.584 0.076 0.000 1.191 158 A CA 1.708 53.782 52.037 0.062 0.000 0.613 158 A CB -0.133 18.897 19.000 0.050 0.000 0.829 158 A HN 1.525 nan 8.150 nan 0.000 0.442 159 L N 1.093 122.389 121.223 0.122 0.000 2.315 159 L HA 0.410 4.750 4.340 0.000 0.000 0.283 159 L C 0.956 177.899 176.870 0.122 0.000 1.089 159 L CA 1.313 56.227 54.840 0.124 0.000 0.833 159 L CB 0.923 43.092 42.059 0.182 0.000 1.170 159 L HN 0.421 nan 8.230 nan 0.000 0.442 160 T N -0.739 113.849 114.554 0.057 0.000 3.115 160 T HA 0.191 4.541 4.350 0.000 0.000 0.256 160 T C 0.670 175.356 174.700 -0.023 0.000 0.970 160 T CA 0.438 62.562 62.100 0.040 0.000 1.010 160 T CB -0.387 68.499 68.868 0.030 0.000 1.151 160 T HN 0.658 nan 8.240 nan 0.000 0.479 161 S N 0.541 116.217 115.700 -0.040 0.000 2.565 161 S HA 0.547 5.017 4.470 0.000 0.000 0.274 161 S C 1.453 175.981 174.600 -0.121 0.000 1.309 161 S CA 0.287 58.440 58.200 -0.078 0.000 1.043 161 S CB 0.491 63.660 63.200 -0.052 0.000 0.939 161 S HN 1.703 nan 8.310 nan 0.000 0.504 162 G N 0.942 109.636 108.800 -0.176 0.000 2.176 162 G HA2 -0.220 3.740 3.960 0.000 0.000 0.253 162 G HA3 -0.220 3.740 3.960 0.000 0.000 0.253 162 G C -0.019 174.703 174.900 -0.296 0.000 0.979 162 G CA -0.024 44.954 45.100 -0.203 0.000 0.641 162 G HN 1.200 nan 8.290 nan 0.000 0.530 163 V N 0.950 120.673 119.914 -0.318 0.000 2.465 163 V HA 0.608 4.728 4.120 0.000 0.000 0.279 163 V C 0.192 176.037 176.094 -0.414 0.000 1.045 163 V CA -0.372 61.765 62.300 -0.272 0.000 0.938 163 V CB 1.307 33.081 31.823 -0.082 0.000 0.986 163 V HN 0.400 nan 8.190 nan 0.000 0.467 164 H N 1.307 120.327 119.070 -0.084 0.000 2.658 164 H HA 0.525 5.081 4.556 -0.000 0.000 0.337 164 H C -0.378 174.835 175.328 -0.191 0.000 1.009 164 H CA -0.402 55.520 56.048 -0.209 0.000 1.231 164 H CB 1.654 31.191 29.762 -0.375 0.000 1.508 164 H HN 0.640 nan 8.280 nan 0.000 0.517 165 T N 4.252 118.771 114.554 -0.058 0.000 2.770 165 T HA 0.286 4.636 4.350 0.000 0.000 0.283 165 T C -0.287 174.369 174.700 -0.074 0.000 0.988 165 T CA -0.644 61.468 62.100 0.020 0.000 0.957 165 T CB 0.249 69.167 68.868 0.084 0.000 0.930 165 T HN 0.218 nan 8.240 nan 0.000 0.443 166 F N 3.391 123.421 119.950 0.134 0.000 2.389 166 F HA 0.384 4.911 4.527 0.000 0.000 0.337 166 F C -1.648 174.214 175.800 0.103 0.000 1.112 166 F CA -2.318 55.746 58.000 0.107 0.000 1.192 166 F CB 0.091 39.148 39.000 0.096 0.000 1.185 166 F HN 0.336 nan 8.300 nan 0.000 0.552 167 P HA 0.047 nan 4.420 nan 0.000 0.265 167 P C -0.802 176.631 177.300 0.222 0.000 1.187 167 P CA -0.096 63.122 63.100 0.196 0.000 0.766 167 P CB 0.344 32.145 31.700 0.169 0.000 0.820 168 A N 2.691 125.631 122.820 0.199 0.000 2.366 168 A HA 0.460 4.780 4.320 0.000 0.000 0.249 168 A C 0.115 177.850 177.584 0.253 0.000 1.084 168 A CA -0.193 51.991 52.037 0.246 0.000 0.794 168 A CB 0.001 19.146 19.000 0.240 0.000 1.034 168 A HN 0.470 nan 8.150 nan 0.000 0.491 169 V N 0.137 120.193 119.914 0.237 0.000 2.680 169 V HA 0.692 4.812 4.120 0.000 0.000 0.309 169 V C -0.466 175.677 176.094 0.082 0.000 1.052 169 V CA -1.051 61.345 62.300 0.160 0.000 0.908 169 V CB 1.389 33.258 31.823 0.077 0.000 1.001 169 V HN 0.861 nan 8.190 nan 0.000 0.431 170 L N 4.189 125.388 121.223 -0.040 0.000 2.283 170 L HA 0.468 4.808 4.340 0.000 0.000 0.287 170 L C 0.386 177.135 176.870 -0.202 0.000 1.073 170 L CA 0.454 55.096 54.840 -0.330 0.000 0.822 170 L CB 0.562 42.414 42.059 -0.344 0.000 1.186 170 L HN 0.892 nan 8.230 nan 0.000 0.436 171 Q N 2.092 121.764 119.800 -0.212 0.000 2.340 171 Q HA 0.153 4.493 4.340 0.000 0.000 0.249 171 Q C 1.356 177.271 176.000 -0.141 0.000 0.957 171 Q CA 0.433 56.156 55.803 -0.133 0.000 0.882 171 Q CB 0.976 29.652 28.738 -0.104 0.000 1.235 171 Q HN 0.840 nan 8.270 nan 0.000 0.439 172 S N 0.048 115.689 115.700 -0.099 0.000 2.462 172 S HA -0.216 4.254 4.470 0.000 0.000 0.243 172 S C 1.679 176.217 174.600 -0.103 0.000 1.003 172 S CA 1.414 59.559 58.200 -0.091 0.000 0.970 172 S CB -0.377 62.785 63.200 -0.064 0.000 0.762 172 S HN 0.698 nan 8.310 nan 0.000 0.510 173 S N 0.608 116.243 115.700 -0.108 0.000 2.555 173 S HA 0.335 4.805 4.470 0.000 0.000 0.230 173 S C 1.687 176.192 174.600 -0.159 0.000 0.978 173 S CA 0.592 58.726 58.200 -0.110 0.000 0.934 173 S CB -0.934 62.215 63.200 -0.087 0.000 0.766 173 S HN 1.598 nan 8.310 nan 0.000 0.533 174 G N 0.422 109.099 108.800 -0.204 0.000 2.141 174 G HA2 -0.198 3.762 3.960 0.000 0.000 0.242 174 G HA3 -0.198 3.762 3.960 0.000 0.000 0.242 174 G C -0.164 174.525 174.900 -0.352 0.000 0.982 174 G CA 0.301 45.228 45.100 -0.288 0.000 0.662 174 G HN 0.549 nan 8.290 nan 0.000 0.527 175 L N -0.531 120.525 121.223 -0.279 0.000 2.342 175 L HA 0.684 5.024 4.340 0.000 0.000 0.271 175 L C 0.463 177.125 176.870 -0.346 0.000 1.008 175 L CA -1.546 53.164 54.840 -0.217 0.000 0.818 175 L CB 1.196 43.192 42.059 -0.105 0.000 1.296 175 L HN 0.064 nan 8.230 nan 0.000 0.427 176 Y N 0.413 120.509 120.300 -0.340 0.000 2.298 176 Y HA 0.431 4.981 4.550 0.000 0.000 0.329 176 Y C 0.635 176.238 175.900 -0.495 0.000 1.293 176 Y CA 0.188 57.983 58.100 -0.509 0.000 1.388 176 Y CB 1.660 39.627 38.460 -0.822 0.000 1.309 176 Y HN 0.501 nan 8.280 nan 0.000 0.544 177 S N 2.050 117.748 115.700 -0.003 0.000 2.563 177 S HA 0.652 5.122 4.470 0.000 0.000 0.279 177 S C -1.936 172.806 174.600 0.236 0.000 1.155 177 S CA -0.744 57.553 58.200 0.161 0.000 0.928 177 S CB 0.220 63.482 63.200 0.104 0.000 1.107 177 S HN 0.607 nan 8.310 nan 0.000 0.462 178 L N 1.787 123.196 121.223 0.310 0.000 2.322 178 L HA 1.050 5.390 4.340 0.000 0.000 0.252 178 L C -0.564 176.446 176.870 0.234 0.000 1.055 178 L CA -0.663 54.334 54.840 0.262 0.000 0.849 178 L CB 1.364 43.599 42.059 0.294 0.000 1.446 178 L HN 0.642 nan 8.230 nan 0.000 0.416 179 S N -0.705 115.151 115.700 0.261 0.000 2.548 179 S HA 0.858 5.328 4.470 0.000 0.000 0.286 179 S C -0.646 174.203 174.600 0.414 0.000 1.098 179 S CA -0.419 57.949 58.200 0.279 0.000 0.930 179 S CB 1.457 64.778 63.200 0.201 0.000 1.070 179 S HN 1.074 nan 8.310 nan 0.000 0.480 180 S N 1.039 116.963 115.700 0.373 0.000 2.500 180 S HA 0.799 5.269 4.470 0.000 0.000 0.301 180 S C -0.541 174.365 174.600 0.510 0.000 1.092 180 S CA -0.492 57.964 58.200 0.426 0.000 1.030 180 S CB 0.660 64.082 63.200 0.369 0.000 1.031 180 S HN 1.572 nan 8.310 nan 0.000 0.483 181 V N 1.993 122.137 119.914 0.384 0.000 3.102 181 V HA 1.010 5.130 4.120 0.000 0.000 0.312 181 V C -0.618 175.428 176.094 -0.080 0.000 1.135 181 V CA -0.754 61.657 62.300 0.185 0.000 1.022 181 V CB 1.356 33.318 31.823 0.231 0.000 1.056 181 V HN 0.796 nan 8.190 nan 0.000 0.436 182 V N 1.279 120.992 119.914 -0.335 0.000 3.087 182 V HA 0.860 4.980 4.120 0.000 0.000 0.306 182 V C -0.333 175.559 176.094 -0.337 0.000 1.187 182 V CA 0.486 62.525 62.300 -0.436 0.000 0.999 182 V CB 2.795 34.115 31.823 -0.840 0.000 1.049 182 V HN 1.515 nan 8.190 nan 0.000 0.431 183 T N 2.335 116.743 114.554 -0.242 0.000 2.829 183 T HA 0.860 5.210 4.350 0.000 0.000 0.280 183 T C -0.676 173.911 174.700 -0.188 0.000 0.999 183 T CA -0.363 61.629 62.100 -0.179 0.000 0.983 183 T CB 1.389 70.206 68.868 -0.084 0.000 0.968 183 T HN 1.660 nan 8.240 nan 0.000 0.446 184 V N -1.067 118.742 119.914 -0.176 0.000 3.012 184 V HA 0.748 4.868 4.120 0.000 0.000 0.307 184 V C -3.079 172.977 176.094 -0.062 0.000 1.166 184 V CA -3.002 59.224 62.300 -0.123 0.000 0.974 184 V CB 1.850 33.562 31.823 -0.184 0.000 1.040 184 V HN 0.764 nan 8.190 nan 0.000 0.428 185 P HA 0.123 nan 4.420 nan 0.000 0.262 185 P C 0.898 178.202 177.300 0.008 0.000 1.182 185 P CA 0.449 63.548 63.100 -0.003 0.000 0.761 185 P CB 1.042 32.748 31.700 0.011 0.000 0.795 186 S N 2.677 118.378 115.700 0.001 0.000 2.374 186 S HA -0.187 4.283 4.470 0.000 0.000 0.227 186 S C 2.045 176.660 174.600 0.024 0.000 1.037 186 S CA 2.018 60.222 58.200 0.008 0.000 1.024 186 S CB -0.932 62.270 63.200 0.003 0.000 0.861 186 S HN 0.720 nan 8.310 nan 0.000 0.456 187 S N 2.561 118.274 115.700 0.022 0.000 2.392 187 S HA -0.212 4.258 4.470 0.000 0.000 0.232 187 S C 1.976 176.599 174.600 0.039 0.000 1.041 187 S CA 1.596 59.811 58.200 0.025 0.000 1.026 187 S CB -0.972 62.240 63.200 0.019 0.000 0.845 187 S HN 0.703 nan 8.310 nan 0.000 0.465 188 S N 2.249 117.983 115.700 0.056 0.000 2.453 188 S HA 0.150 4.620 4.470 0.000 0.000 0.231 188 S C 1.780 176.452 174.600 0.121 0.000 1.005 188 S CA 0.632 58.881 58.200 0.083 0.000 0.949 188 S CB -0.892 62.379 63.200 0.118 0.000 0.774 188 S HN 0.498 nan 8.310 nan 0.000 0.510 189 L N 1.450 122.746 121.223 0.122 0.000 2.089 189 L HA -0.126 4.214 4.340 0.000 0.000 0.213 189 L C 2.884 179.818 176.870 0.106 0.000 1.079 189 L CA 1.499 56.423 54.840 0.141 0.000 0.758 189 L CB -1.124 40.982 42.059 0.079 0.000 0.891 189 L HN 0.562 nan 8.230 nan 0.000 0.433 190 G N -1.277 107.562 108.800 0.065 0.000 2.408 190 G HA2 -0.172 3.788 3.960 0.000 0.000 0.215 190 G HA3 -0.172 3.788 3.960 0.000 0.000 0.215 190 G C 1.628 176.546 174.900 0.030 0.000 1.156 190 G CA 1.105 46.231 45.100 0.044 0.000 0.793 190 G HN 0.468 nan 8.290 nan 0.000 0.535 191 T N -1.928 112.639 114.554 0.022 0.000 2.988 191 T HA 0.176 4.526 4.350 0.000 0.000 0.240 191 T C 1.213 175.891 174.700 -0.036 0.000 1.014 191 T CA 0.259 62.358 62.100 -0.003 0.000 1.155 191 T CB -0.169 68.697 68.868 -0.004 0.000 0.872 191 T HN 0.178 nan 8.240 nan 0.000 0.440 192 Q N 2.421 122.187 119.800 -0.057 0.000 2.364 192 Q HA 0.390 4.730 4.340 0.000 0.000 0.267 192 Q C -0.334 175.483 176.000 -0.306 0.000 0.999 192 Q CA 0.255 55.937 55.803 -0.202 0.000 0.886 192 Q CB 0.769 29.360 28.738 -0.245 0.000 1.243 192 Q HN 0.398 nan 8.270 nan 0.000 0.415 193 T N 3.785 118.111 114.554 -0.380 0.000 2.859 193 T HA 0.586 4.936 4.350 0.000 0.000 0.281 193 T C -1.503 172.937 174.700 -0.434 0.000 1.005 193 T CA -0.329 61.611 62.100 -0.267 0.000 1.025 193 T CB 0.263 69.072 68.868 -0.099 0.000 0.977 193 T HN 0.499 nan 8.240 nan 0.000 0.458 194 Y N 3.981 124.344 120.300 0.106 0.000 2.331 194 Y HA 0.635 5.185 4.550 -0.000 0.000 0.334 194 Y C -0.352 175.694 175.900 0.244 0.000 0.960 194 Y CA -1.000 57.213 58.100 0.189 0.000 1.130 194 Y CB 1.338 39.901 38.460 0.172 0.000 1.164 194 Y HN 0.468 nan 8.280 nan 0.000 0.458 195 I N 3.604 124.407 120.570 0.387 0.000 2.466 195 I HA 0.388 4.558 4.170 0.000 0.000 0.289 195 I C -0.389 175.765 176.117 0.062 0.000 1.026 195 I CA -0.789 60.629 61.300 0.197 0.000 1.078 195 I CB 1.299 39.344 38.000 0.075 0.000 1.249 195 I HN 0.661 nan 8.210 nan 0.000 0.429 196 c N 3.106 121.508 118.600 -0.330 0.000 2.405 196 c HA 0.690 5.260 4.570 0.000 0.000 0.365 196 c C -0.119 173.684 174.090 -0.478 0.000 1.233 196 c CA -0.690 55.072 56.329 -0.946 0.000 2.230 196 c CB -0.132 41.361 42.510 -1.696 0.000 2.443 196 c HN 0.863 nan 8.230 nan 0.000 0.556 197 N N 1.886 120.322 118.700 -0.439 0.000 2.511 197 N HA 0.527 5.267 4.740 0.000 0.000 0.249 197 N C -1.105 174.259 175.510 -0.244 0.000 0.971 197 N CA -0.452 52.447 53.050 -0.252 0.000 0.938 197 N CB 1.728 40.117 38.487 -0.164 0.000 1.131 197 N HN 0.628 nan 8.380 nan 0.000 0.505 198 V N 2.464 122.253 119.914 -0.209 0.000 2.394 198 V HA 0.323 4.443 4.120 0.000 0.000 0.282 198 V C -0.201 175.812 176.094 -0.135 0.000 1.031 198 V CA -0.659 61.529 62.300 -0.187 0.000 0.881 198 V CB 1.009 32.714 31.823 -0.196 0.000 0.982 198 V HN 0.712 nan 8.190 nan 0.000 0.451 199 N N 2.888 121.516 118.700 -0.119 0.000 2.372 199 N HA 0.352 5.092 4.740 0.000 0.000 0.285 199 N C -1.055 174.424 175.510 -0.052 0.000 1.008 199 N CA -0.455 52.547 53.050 -0.081 0.000 0.880 199 N CB 1.663 40.104 38.487 -0.076 0.000 1.239 199 N HN 0.776 nan 8.380 nan 0.000 0.484 200 H N 3.498 122.474 119.070 -0.156 0.000 2.541 200 H HA 0.151 4.707 4.556 0.000 0.000 0.246 200 H C 0.471 175.739 175.328 -0.101 0.000 1.341 200 H CA -0.472 55.478 56.048 -0.163 0.000 1.469 200 H CB 0.528 30.177 29.762 -0.190 0.000 1.472 200 H HN 0.457 nan 8.280 nan 0.000 0.503 201 K N 2.152 122.389 120.400 -0.271 0.000 2.034 201 K HA -0.117 4.203 4.320 0.000 0.000 0.214 201 K C -0.989 175.424 176.600 -0.312 0.000 1.051 201 K CA 1.166 57.313 56.287 -0.234 0.000 0.931 201 K CB -1.181 31.216 32.500 -0.172 0.000 0.715 201 K HN 0.495 nan 8.250 nan 0.000 0.446 202 P HA -0.146 nan 4.420 nan 0.000 0.217 202 P C 1.104 178.249 177.300 -0.257 0.000 1.148 202 P CA 1.788 64.651 63.100 -0.395 0.000 0.834 202 P CB -0.047 31.343 31.700 -0.517 0.000 0.783 203 S N -3.653 111.882 115.700 -0.275 0.000 2.554 203 S HA 0.156 4.626 4.470 0.000 0.000 0.226 203 S C 0.511 175.108 174.600 -0.006 0.000 0.980 203 S CA -0.389 57.811 58.200 -0.001 0.000 0.939 203 S CB -0.808 62.542 63.200 0.251 0.000 0.832 203 S HN -0.008 nan 8.310 nan 0.000 0.486 204 N N 1.189 119.850 118.700 -0.065 0.000 2.747 204 N HA -0.116 4.624 4.740 0.000 0.000 0.249 204 N C -1.000 174.498 175.510 -0.020 0.000 1.107 204 N CA 1.363 54.386 53.050 -0.045 0.000 0.707 204 N CB -2.082 36.386 38.487 -0.031 0.000 1.054 204 N HN 0.565 nan 8.380 nan 0.000 0.555 205 T N 0.822 115.375 114.554 -0.001 0.000 2.795 205 T HA 0.428 4.778 4.350 0.000 0.000 0.282 205 T C 0.526 175.213 174.700 -0.020 0.000 0.980 205 T CA -0.460 61.644 62.100 0.007 0.000 1.012 205 T CB 2.551 71.448 68.868 0.049 0.000 0.936 205 T HN 0.144 nan 8.240 nan 0.000 0.457 206 K N 2.885 123.264 120.400 -0.036 0.000 2.545 206 K HA 0.623 4.943 4.320 0.000 0.000 0.252 206 K C -1.693 174.869 176.600 -0.062 0.000 0.948 206 K CA -0.591 55.664 56.287 -0.053 0.000 0.827 206 K CB 1.248 33.719 32.500 -0.049 0.000 1.128 206 K HN 0.381 nan 8.250 nan 0.000 0.429 207 V N 3.349 123.212 119.914 -0.085 0.000 2.604 207 V HA 0.383 4.503 4.120 0.000 0.000 0.305 207 V C -1.149 174.880 176.094 -0.109 0.000 1.043 207 V CA -0.813 61.431 62.300 -0.093 0.000 0.888 207 V CB 2.064 33.819 31.823 -0.113 0.000 0.995 207 V HN 0.797 nan 8.190 nan 0.000 0.429 208 D N 3.558 123.904 120.400 -0.089 0.000 2.462 208 D HA 0.353 4.993 4.640 0.000 0.000 0.245 208 D C -0.491 175.767 176.300 -0.069 0.000 1.122 208 D CA -0.487 53.459 54.000 -0.089 0.000 0.864 208 D CB 2.140 42.903 40.800 -0.062 0.000 1.098 208 D HN 0.376 nan 8.370 nan 0.000 0.541 209 K N 1.486 121.836 120.400 -0.084 0.000 2.185 209 K HA 0.243 4.563 4.320 0.000 0.000 0.269 209 K C -0.294 176.315 176.600 0.016 0.000 0.987 209 K CA -0.720 55.544 56.287 -0.039 0.000 0.865 209 K CB 1.359 33.826 32.500 -0.056 0.000 1.090 209 K HN 0.029 nan 8.250 nan 0.000 0.450 210 K N 3.801 124.232 120.400 0.051 0.000 2.312 210 K HA 0.219 4.539 4.320 0.000 0.000 0.287 210 K C -1.102 175.582 176.600 0.140 0.000 1.062 210 K CA -0.600 55.747 56.287 0.100 0.000 0.934 210 K CB 0.721 33.267 32.500 0.077 0.000 1.027 210 K HN 0.373 nan 8.250 nan 0.000 0.478 211 V N 5.432 125.477 119.914 0.218 0.000 2.427 211 V HA 0.330 4.450 4.120 0.000 0.000 0.286 211 V C -0.275 175.941 176.094 0.204 0.000 1.034 211 V CA -0.399 62.036 62.300 0.225 0.000 0.893 211 V CB 1.081 33.091 31.823 0.312 0.000 0.982 211 V HN 0.978 nan 8.190 nan 0.000 0.452 212 E N 4.758 125.046 120.200 0.146 0.000 2.423 212 E HA 0.564 4.914 4.350 0.000 0.000 0.280 212 E C -3.216 173.437 176.600 0.088 0.000 1.030 212 E CA -2.308 54.167 56.400 0.125 0.000 0.812 212 E CB 1.914 31.680 29.700 0.111 0.000 1.313 212 E HN 0.362 nan 8.360 nan 0.000 0.456 213 P HA 0.076 nan 4.420 nan 0.000 0.271 213 P C -1.087 176.241 177.300 0.047 0.000 1.220 213 P CA -0.205 62.927 63.100 0.053 0.000 0.768 213 P CB 0.335 32.063 31.700 0.046 0.000 0.848 214 K N 1.705 122.129 120.400 0.041 0.000 2.276 214 K HA 0.561 4.881 4.320 0.000 0.000 0.285 214 K C -0.286 176.330 176.600 0.027 0.000 1.062 214 K CA -0.423 55.885 56.287 0.035 0.000 0.918 214 K CB 0.445 32.964 32.500 0.033 0.000 1.055 214 K HN 0.499 nan 8.250 nan 0.000 0.477 215 S N 0.000 115.716 115.700 0.026 0.000 2.498 215 S HA 0.000 4.470 4.470 0.000 0.000 0.327 215 S CA 0.000 58.213 58.200 0.021 0.000 1.107 215 S CB 0.000 63.213 63.200 0.022 0.000 0.593 215 S HN 0.000 nan 8.310 nan 0.000 0.517