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 1vha_1_E DATA FIRST_RESID 0 DATA SEQUENCE SLIRIGHGFD VHAFGEDRPL IIGGVEVPYH TGFIAHSDGD VALHALTDAI DATA SEQUENCE LGAAALGDIG KLFPXXXXXX XNADSRGLLR EAFRQVQEKG YKIGNVDITI DATA SEQUENCE IAQAPKXRPH IDAXRAKIAE DLQCDIEQVN VKATTTEKLG FTGRQEGIAC DATA SEQUENCE EAVALLIRQ 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.676 174.600 0.126 0.000 1.055 0 S CA 0.000 58.273 58.200 0.122 0.000 1.107 0 S CB 0.000 63.281 63.200 0.135 0.000 0.593 1 L N 0.447 121.729 121.223 0.098 0.000 2.354 1 L HA 0.459 4.799 4.340 -0.000 0.000 0.212 1 L C -0.229 176.720 176.870 0.133 0.000 1.091 1 L CA 0.955 55.845 54.840 0.083 0.000 0.828 1 L CB 0.004 42.091 42.059 0.046 0.000 0.973 1 L HN 0.427 nan 8.230 nan 0.000 0.461 2 I N -0.359 120.288 120.570 0.128 0.000 2.686 2 I HA 0.429 4.599 4.170 -0.000 0.000 0.295 2 I C -0.813 175.347 176.117 0.072 0.000 1.114 2 I CA -0.785 60.576 61.300 0.102 0.000 1.038 2 I CB 2.243 40.279 38.000 0.060 0.000 1.238 2 I HN -0.082 nan 8.210 nan 0.000 0.420 3 R N 4.916 125.422 120.500 0.011 0.000 2.651 3 R HA 0.605 4.945 4.340 -0.000 0.000 0.278 3 R C -1.386 174.879 176.300 -0.057 0.000 1.010 3 R CA -0.710 55.352 56.100 -0.063 0.000 0.896 3 R CB 2.860 33.019 30.300 -0.235 0.000 1.211 3 R HN 0.649 nan 8.270 nan 0.000 0.456 4 I N 0.464 121.011 120.570 -0.038 0.000 2.493 4 I HA 0.753 4.923 4.170 -0.000 0.000 0.298 4 I C -0.358 175.751 176.117 -0.012 0.000 0.998 4 I CA -0.393 60.899 61.300 -0.014 0.000 1.137 4 I CB 2.066 40.070 38.000 0.006 0.000 1.310 4 I HN 0.689 nan 8.210 nan 0.000 0.445 5 G N 4.873 113.679 108.800 0.011 0.000 2.660 5 G HA2 0.415 4.375 3.960 -0.000 0.000 0.294 5 G HA3 0.415 4.375 3.960 -0.000 0.000 0.294 5 G C -2.134 172.822 174.900 0.093 0.000 1.369 5 G CA -0.302 44.817 45.100 0.032 0.000 0.912 5 G HN 0.700 nan 8.290 nan 0.000 0.479 6 H N -0.286 118.788 119.070 0.007 0.000 2.771 6 H HA 0.721 5.277 4.556 -0.000 0.000 0.361 6 H C -0.760 174.598 175.328 0.050 0.000 1.108 6 H CA -0.187 55.878 56.048 0.029 0.000 1.201 6 H CB 1.963 31.740 29.762 0.025 0.000 1.681 6 H HN 0.907 nan 8.280 nan 0.000 0.534 7 G N 2.700 111.186 108.800 -0.524 0.000 2.519 7 G HA2 0.502 4.462 3.960 -0.000 0.000 0.307 7 G HA3 0.502 4.462 3.960 -0.000 0.000 0.307 7 G C -2.196 172.574 174.900 -0.216 0.000 1.266 7 G CA -0.639 44.329 45.100 -0.221 0.000 0.970 7 G HN 0.385 nan 8.290 nan 0.000 0.481 8 F N 1.093 120.992 119.950 -0.085 0.000 2.588 8 F HA 0.637 5.164 4.527 -0.000 0.000 0.318 8 F C -1.654 174.168 175.800 0.038 0.000 1.155 8 F CA -0.963 57.042 58.000 0.007 0.000 0.967 8 F CB 2.568 41.652 39.000 0.139 0.000 1.236 8 F HN 0.535 nan 8.300 nan 0.000 0.455 9 D N 3.914 123.911 120.400 -0.671 0.000 2.756 9 D HA 0.750 5.389 4.640 -0.000 0.000 0.226 9 D C -1.915 174.039 176.300 -0.577 0.000 1.186 9 D CA -0.348 53.373 54.000 -0.465 0.000 0.845 9 D CB 2.695 43.429 40.800 -0.111 0.000 1.610 9 D HN 0.383 nan 8.370 nan 0.000 0.465 10 V N 1.979 121.684 119.914 -0.349 0.000 2.841 10 V HA 0.499 4.619 4.120 -0.000 0.000 0.310 10 V C -1.252 174.774 176.094 -0.113 0.000 1.090 10 V CA -0.739 61.420 62.300 -0.235 0.000 0.930 10 V CB 1.981 33.666 31.823 -0.231 0.000 1.014 10 V HN 0.713 nan 8.190 nan 0.000 0.425 11 H N 2.751 121.686 119.070 -0.224 0.000 2.823 11 H HA 0.778 5.334 4.556 -0.000 0.000 0.332 11 H C -0.254 174.867 175.328 -0.345 0.000 0.980 11 H CA 0.087 55.998 56.048 -0.228 0.000 1.286 11 H CB 1.443 31.105 29.762 -0.166 0.000 1.541 11 H HN 0.927 nan 8.280 nan 0.000 0.521 12 A N 4.706 127.088 122.820 -0.730 0.000 2.331 12 A HA 0.434 4.754 4.320 -0.000 0.000 0.283 12 A C -0.824 176.344 177.584 -0.693 0.000 1.142 12 A CA -0.488 51.164 52.037 -0.641 0.000 0.812 12 A CB -0.133 18.638 19.000 -0.381 0.000 1.074 12 A HN 0.552 nan 8.150 nan 0.000 0.497 13 F N 1.414 121.190 119.950 -0.289 0.000 2.484 13 F HA 0.491 5.018 4.527 -0.000 0.000 0.360 13 F C 1.151 176.912 175.800 -0.066 0.000 1.101 13 F CA 0.233 58.134 58.000 -0.164 0.000 1.251 13 F CB 0.925 39.899 39.000 -0.044 0.000 1.132 13 F HN 0.652 nan 8.300 nan 0.000 0.570 14 G N 2.169 111.100 108.800 0.219 0.000 2.619 14 G HA2 0.666 4.626 3.960 -0.000 0.000 0.296 14 G HA3 0.666 4.626 3.960 -0.000 0.000 0.296 14 G C -1.546 173.412 174.900 0.097 0.000 1.334 14 G CA -0.837 44.327 45.100 0.105 0.000 0.934 14 G HN 0.430 nan 8.290 nan 0.000 0.476 15 E N 0.739 120.910 120.200 -0.048 0.000 2.312 15 E HA 0.560 4.910 4.350 -0.000 0.000 0.267 15 E C -1.520 175.108 176.600 0.046 0.000 0.894 15 E CA -0.835 55.581 56.400 0.027 0.000 0.773 15 E CB 2.711 32.424 29.700 0.021 0.000 1.241 15 E HN 0.375 nan 8.360 nan 0.000 0.432 16 D N 0.853 121.329 120.400 0.126 0.000 2.527 16 D HA 0.506 5.146 4.640 -0.000 0.000 0.233 16 D C -0.179 176.197 176.300 0.126 0.000 1.063 16 D CA -0.531 53.569 54.000 0.167 0.000 0.880 16 D CB 2.478 43.388 40.800 0.183 0.000 1.457 16 D HN 0.475 nan 8.370 nan 0.000 0.475 17 R N -0.410 120.179 120.500 0.149 0.000 2.634 17 R HA 0.480 4.820 4.340 -0.000 0.000 0.263 17 R C -3.387 172.979 176.300 0.110 0.000 1.060 17 R CA -1.481 54.682 56.100 0.106 0.000 0.898 17 R CB 2.133 32.482 30.300 0.082 0.000 1.253 17 R HN 0.080 nan 8.270 nan 0.000 0.461 18 P HA 0.377 nan 4.420 nan 0.000 0.282 18 P C -0.846 176.479 177.300 0.042 0.000 1.249 18 P CA -0.520 62.616 63.100 0.060 0.000 0.806 18 P CB 1.423 33.147 31.700 0.040 0.000 0.984 19 L N 2.325 123.575 121.223 0.045 0.000 2.393 19 L HA 0.529 4.869 4.340 -0.000 0.000 0.260 19 L C -0.163 176.719 176.870 0.020 0.000 1.002 19 L CA -1.269 53.581 54.840 0.017 0.000 0.818 19 L CB 2.191 44.256 42.059 0.010 0.000 1.369 19 L HN 0.192 nan 8.230 nan 0.000 0.412 20 I N 3.492 124.066 120.570 0.006 0.000 2.321 20 I HA 0.465 4.635 4.170 -0.000 0.000 0.291 20 I C -0.241 175.880 176.117 0.007 0.000 0.998 20 I CA -0.232 61.073 61.300 0.008 0.000 1.227 20 I CB 1.107 39.109 38.000 0.002 0.000 1.368 20 I HN 0.408 nan 8.210 nan 0.000 0.466 21 I N 4.224 124.802 120.570 0.014 0.000 2.512 21 I HA 0.387 4.557 4.170 -0.000 0.000 0.287 21 I C 0.759 176.884 176.117 0.013 0.000 1.069 21 I CA -0.612 60.697 61.300 0.014 0.000 1.056 21 I CB 2.029 40.044 38.000 0.025 0.000 1.229 21 I HN 0.792 nan 8.210 nan 0.000 0.429 22 G N 4.047 112.853 108.800 0.009 0.000 2.221 22 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.265 22 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.265 22 G C 0.992 175.897 174.900 0.007 0.000 1.041 22 G CA 0.551 45.656 45.100 0.008 0.000 0.807 22 G HN 1.617 nan 8.290 nan 0.000 0.502 23 G N -3.242 105.561 108.800 0.006 0.000 2.184 23 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.264 23 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.264 23 G C 0.418 175.323 174.900 0.008 0.000 0.975 23 G CA 0.794 45.897 45.100 0.006 0.000 0.642 23 G HN 1.698 nan 8.290 nan 0.000 0.536 24 V N 0.179 120.100 119.914 0.010 0.000 2.667 24 V HA 0.596 4.716 4.120 -0.000 0.000 0.308 24 V C 0.369 176.473 176.094 0.017 0.000 1.048 24 V CA -0.837 61.470 62.300 0.013 0.000 0.928 24 V CB 2.017 33.848 31.823 0.014 0.000 1.004 24 V HN 0.374 nan 8.190 nan 0.000 0.444 25 E N 2.532 122.743 120.200 0.017 0.000 2.229 25 E HA 0.548 4.898 4.350 -0.000 0.000 0.283 25 E C -1.057 175.561 176.600 0.030 0.000 1.030 25 E CA -0.359 56.054 56.400 0.022 0.000 0.836 25 E CB 1.517 31.229 29.700 0.019 0.000 1.068 25 E HN 0.638 nan 8.360 nan 0.000 0.401 26 V N 2.144 122.083 119.914 0.043 0.000 2.841 26 V HA 0.674 4.794 4.120 -0.000 0.000 0.310 26 V C -2.705 173.438 176.094 0.080 0.000 1.090 26 V CA -2.368 59.965 62.300 0.055 0.000 0.930 26 V CB 1.626 33.486 31.823 0.061 0.000 1.014 26 V HN 0.607 nan 8.190 nan 0.000 0.425 27 P HA 0.323 nan 4.420 nan 0.000 0.279 27 P C -1.808 175.588 177.300 0.158 0.000 1.239 27 P CA -0.024 63.138 63.100 0.103 0.000 0.789 27 P CB 1.002 32.741 31.700 0.065 0.000 0.933 28 Y N 2.154 122.486 120.300 0.054 0.000 2.338 28 Y HA 0.398 4.948 4.550 -0.000 0.000 0.333 28 Y C -0.704 175.254 175.900 0.097 0.000 0.968 28 Y CA -0.857 57.280 58.100 0.060 0.000 1.123 28 Y CB 1.340 39.819 38.460 0.031 0.000 1.165 28 Y HN 0.457 nan 8.280 nan 0.000 0.452 29 H N 3.324 122.179 119.070 -0.358 0.000 2.467 29 H HA 0.550 5.106 4.556 -0.000 0.000 0.326 29 H C -0.975 174.188 175.328 -0.274 0.000 1.094 29 H CA -0.186 55.740 56.048 -0.203 0.000 1.253 29 H CB 1.303 30.972 29.762 -0.155 0.000 1.439 29 H HN 0.673 nan 8.280 nan 0.000 0.479 30 T N 4.250 118.462 114.554 -0.570 0.000 2.797 30 T HA 0.593 4.943 4.350 -0.000 0.000 0.279 30 T C -0.035 174.367 174.700 -0.495 0.000 0.991 30 T CA 0.217 62.122 62.100 -0.324 0.000 0.979 30 T CB 1.044 69.891 68.868 -0.036 0.000 0.943 30 T HN 1.085 nan 8.240 nan 0.000 0.444 31 G N 2.491 111.155 108.800 -0.227 0.000 2.610 31 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.304 31 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.304 31 G C -0.650 174.299 174.900 0.080 0.000 1.309 31 G CA -1.007 44.053 45.100 -0.067 0.000 0.906 31 G HN 0.740 nan 8.290 nan 0.000 0.521 32 F N 0.681 120.661 119.950 0.050 0.000 2.607 32 F HA 0.460 4.987 4.527 0.000 0.000 0.374 32 F C 1.488 177.455 175.800 0.278 0.000 1.104 32 F CA -0.099 57.969 58.000 0.114 0.000 1.296 32 F CB 0.248 39.275 39.000 0.045 0.000 1.085 32 F HN 0.432 nan 8.300 nan 0.000 0.584 33 I N 6.578 126.956 120.570 -0.319 0.000 2.587 33 I HA 0.077 4.247 4.170 -0.000 0.000 0.284 33 I C 0.692 176.797 176.117 -0.020 0.000 1.134 33 I CA -0.300 60.873 61.300 -0.212 0.000 1.410 33 I CB 0.181 38.000 38.000 -0.302 0.000 1.392 33 I HN 0.741 nan 8.210 nan 0.000 0.545 34 A N 5.469 128.249 122.820 -0.066 0.000 2.520 34 A HA 0.092 4.412 4.320 -0.000 0.000 0.235 34 A C 0.388 178.006 177.584 0.057 0.000 1.065 34 A CA 0.355 52.403 52.037 0.018 0.000 0.764 34 A CB -0.195 18.767 19.000 -0.064 0.000 1.002 34 A HN 1.004 nan 8.150 nan 0.000 0.502 35 H N -1.470 117.667 119.070 0.111 0.000 3.474 35 H HA 0.426 4.982 4.556 -0.000 0.000 0.259 35 H C -0.167 175.223 175.328 0.104 0.000 1.164 35 H CA 0.298 56.397 56.048 0.085 0.000 1.078 35 H CB -0.539 29.289 29.762 0.109 0.000 1.957 35 H HN 0.899 nan 8.280 nan 0.000 0.765 36 S N -0.316 115.286 115.700 -0.163 0.000 2.755 36 S HA 0.193 4.663 4.470 -0.000 0.000 0.286 36 S C -0.767 173.760 174.600 -0.121 0.000 1.207 36 S CA -0.231 57.942 58.200 -0.045 0.000 0.892 36 S CB 0.895 64.157 63.200 0.104 0.000 1.240 36 S HN 0.152 nan 8.310 nan 0.000 0.525 37 D N -0.486 119.830 120.400 -0.140 0.000 2.340 37 D HA 0.355 4.995 4.640 -0.000 0.000 0.217 37 D C 1.335 177.422 176.300 -0.355 0.000 1.081 37 D CA 0.472 54.357 54.000 -0.191 0.000 0.842 37 D CB -0.498 40.220 40.800 -0.136 0.000 0.934 37 D HN 1.590 nan 8.370 nan 0.000 0.511 38 G N 0.824 109.317 108.800 -0.511 0.000 2.168 38 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.257 38 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.257 38 G C -0.129 174.439 174.900 -0.554 0.000 0.997 38 G CA 0.186 44.780 45.100 -0.845 0.000 0.708 38 G HN 0.487 nan 8.290 nan 0.000 0.520 39 D N 0.871 120.942 120.400 -0.549 0.000 2.508 39 D HA 0.329 4.969 4.640 -0.000 0.000 0.224 39 D C 2.076 178.104 176.300 -0.453 0.000 1.171 39 D CA 0.326 54.076 54.000 -0.416 0.000 1.006 39 D CB 0.438 41.034 40.800 -0.340 0.000 1.073 39 D HN 0.507 nan 8.370 nan 0.000 0.513 40 V N 2.321 122.080 119.914 -0.257 0.000 2.490 40 V HA -0.195 3.925 4.120 -0.000 0.000 0.250 40 V C 2.132 178.173 176.094 -0.089 0.000 1.061 40 V CA 1.652 63.869 62.300 -0.138 0.000 1.064 40 V CB -0.952 30.813 31.823 -0.097 0.000 0.670 40 V HN 0.394 nan 8.190 nan 0.000 0.461 41 A N 0.890 123.655 122.820 -0.092 0.000 1.873 41 A HA 0.021 4.341 4.320 -0.000 0.000 0.215 41 A C 2.259 179.821 177.584 -0.037 0.000 1.186 41 A CA 2.050 54.054 52.037 -0.055 0.000 0.616 41 A CB -0.610 18.363 19.000 -0.046 0.000 0.823 41 A HN 0.561 nan 8.150 nan 0.000 0.442 42 L N -1.668 119.522 121.223 -0.055 0.000 2.156 42 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 42 L C 2.500 179.423 176.870 0.089 0.000 1.095 42 L CA 1.228 56.066 54.840 -0.004 0.000 0.770 42 L CB -0.813 41.232 42.059 -0.023 0.000 0.914 42 L HN 0.547 nan 8.230 nan 0.000 0.439 43 H N -0.356 118.690 119.070 -0.040 0.000 2.353 43 H HA -0.118 4.438 4.556 -0.000 0.000 0.300 43 H C 2.345 177.647 175.328 -0.043 0.000 1.090 43 H CA 0.834 56.861 56.048 -0.034 0.000 1.327 43 H CB 0.252 29.990 29.762 -0.039 0.000 1.383 43 H HN 0.374 nan 8.280 nan 0.000 0.508 44 A N 0.956 123.816 122.820 0.067 0.000 1.898 44 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 44 A C 2.263 179.835 177.584 -0.019 0.000 1.181 44 A CA 1.061 53.092 52.037 -0.010 0.000 0.620 44 A CB -0.540 18.428 19.000 -0.054 0.000 0.819 44 A HN 0.301 nan 8.150 nan 0.000 0.442 45 L N -0.207 121.014 121.223 -0.003 0.000 2.083 45 L HA -0.095 4.245 4.340 -0.000 0.000 0.209 45 L C 2.402 179.280 176.870 0.013 0.000 1.083 45 L CA 2.726 57.565 54.840 -0.002 0.000 0.752 45 L CB -1.058 41.003 42.059 0.003 0.000 0.899 45 L HN 0.353 nan 8.230 nan 0.000 0.433 46 T N -0.542 114.030 114.554 0.030 0.000 2.746 46 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 46 T C 1.504 176.207 174.700 0.005 0.000 1.039 46 T CA 1.581 63.699 62.100 0.029 0.000 1.142 46 T CB -0.296 68.595 68.868 0.039 0.000 0.866 46 T HN 0.386 nan 8.240 nan 0.000 0.444 47 D N 1.063 121.462 120.400 -0.002 0.000 2.144 47 D HA 0.038 4.678 4.640 -0.000 0.000 0.200 47 D C 2.353 178.652 176.300 -0.001 0.000 0.978 47 D CA 1.061 55.058 54.000 -0.005 0.000 0.833 47 D CB -0.360 40.444 40.800 0.006 0.000 0.961 47 D HN 0.381 nan 8.370 nan 0.000 0.470 48 A N 0.694 123.506 122.820 -0.013 0.000 1.902 48 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 48 A C 2.352 179.931 177.584 -0.009 0.000 1.181 48 A CA 0.935 52.964 52.037 -0.014 0.000 0.623 48 A CB -0.630 18.345 19.000 -0.040 0.000 0.818 48 A HN 0.191 nan 8.150 nan 0.000 0.443 49 I N -0.502 120.066 120.570 -0.003 0.000 2.286 49 I HA -0.185 3.985 4.170 -0.000 0.000 0.245 49 I C 2.238 178.334 176.117 -0.034 0.000 1.104 49 I CA 0.818 62.115 61.300 -0.006 0.000 1.397 49 I CB -0.232 37.795 38.000 0.046 0.000 1.072 49 I HN 0.260 nan 8.210 nan 0.000 0.417 50 L N 0.321 121.530 121.223 -0.024 0.000 2.141 50 L HA -0.106 4.234 4.340 -0.000 0.000 0.209 50 L C 2.590 179.434 176.870 -0.044 0.000 1.094 50 L CA 1.346 56.163 54.840 -0.038 0.000 0.763 50 L CB -0.997 41.041 42.059 -0.036 0.000 0.908 50 L HN 0.323 nan 8.230 nan 0.000 0.437 51 G N -0.437 108.346 108.800 -0.029 0.000 2.394 51 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.215 51 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.215 51 G C 1.761 176.633 174.900 -0.047 0.000 1.165 51 G CA 0.645 45.733 45.100 -0.019 0.000 0.784 51 G HN 0.433 nan 8.290 nan 0.000 0.535 52 A N 0.739 123.516 122.820 -0.071 0.000 2.019 52 A HA 0.376 4.696 4.320 -0.000 0.000 0.219 52 A C 2.450 179.899 177.584 -0.224 0.000 1.164 52 A CA 1.981 53.943 52.037 -0.125 0.000 0.644 52 A CB -0.318 18.600 19.000 -0.136 0.000 0.805 52 A HN 0.771 nan 8.150 nan 0.000 0.449 53 A N -2.058 120.635 122.820 -0.213 0.000 2.308 53 A HA 0.551 4.871 4.320 -0.000 0.000 0.217 53 A C 1.337 178.868 177.584 -0.088 0.000 1.216 53 A CA 0.999 52.894 52.037 -0.238 0.000 0.864 53 A CB -0.695 18.188 19.000 -0.196 0.000 0.902 53 A HN 1.947 nan 8.150 nan 0.000 0.499 54 A N -1.102 121.679 122.820 -0.066 0.000 2.822 54 A HA -0.164 4.156 4.320 -0.000 0.000 0.287 54 A C 0.800 178.371 177.584 -0.022 0.000 1.479 54 A CA 1.206 53.226 52.037 -0.030 0.000 0.779 54 A CB -2.371 16.622 19.000 -0.012 0.000 1.022 54 A HN 0.625 nan 8.150 nan 0.000 0.532 55 L N -1.665 119.540 121.223 -0.031 0.000 2.607 55 L HA 0.450 4.790 4.340 -0.000 0.000 0.228 55 L C 1.770 178.620 176.870 -0.032 0.000 1.123 55 L CA 0.684 55.507 54.840 -0.030 0.000 0.890 55 L CB -0.176 41.860 42.059 -0.038 0.000 1.103 55 L HN 1.397 nan 8.230 nan 0.000 0.468 56 G N 1.308 110.092 108.800 -0.027 0.000 2.964 56 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.229 56 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.229 56 G C -1.025 173.861 174.900 -0.023 0.000 1.395 56 G CA 0.003 45.089 45.100 -0.024 0.000 1.060 56 G HN 0.435 nan 8.290 nan 0.000 0.568 57 D N -1.381 118.998 120.400 -0.034 0.000 2.596 57 D HA 0.597 5.237 4.640 -0.000 0.000 0.262 57 D C 1.101 177.364 176.300 -0.062 0.000 1.210 57 D CA -0.169 53.810 54.000 -0.035 0.000 0.873 57 D CB 0.807 41.593 40.800 -0.023 0.000 1.408 57 D HN 0.907 nan 8.370 nan 0.000 0.441 58 I N 0.271 120.798 120.570 -0.073 0.000 2.502 58 I HA -0.111 4.059 4.170 -0.000 0.000 0.258 58 I C 1.702 177.752 176.117 -0.111 0.000 1.172 58 I CA 1.747 62.983 61.300 -0.105 0.000 1.430 58 I CB -0.209 37.704 38.000 -0.145 0.000 1.086 58 I HN 0.637 nan 8.210 nan 0.000 0.440 59 G N 0.611 109.358 108.800 -0.088 0.000 2.471 59 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.219 59 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.219 59 G C 0.870 175.729 174.900 -0.068 0.000 1.125 59 G CA 0.087 45.144 45.100 -0.072 0.000 0.775 59 G HN 0.376 nan 8.290 nan 0.000 0.548 60 K N 0.635 120.986 120.400 -0.082 0.000 2.385 60 K HA 0.525 4.845 4.320 -0.000 0.000 0.229 60 K C -0.009 176.503 176.600 -0.148 0.000 1.089 60 K CA -0.220 56.016 56.287 -0.085 0.000 1.060 60 K CB 0.714 33.176 32.500 -0.062 0.000 1.698 60 K HN 0.172 nan 8.250 nan 0.000 0.469 61 L N 0.056 121.150 121.223 -0.215 0.000 2.678 61 L HA 0.342 4.682 4.340 -0.000 0.000 0.187 61 L C -0.457 176.076 176.870 -0.561 0.000 1.073 61 L CA 0.055 54.606 54.840 -0.481 0.000 0.883 61 L CB 0.515 42.167 42.059 -0.680 0.000 1.501 61 L HN 0.239 nan 8.230 nan 0.000 0.488 62 F N 2.526 122.479 119.950 0.005 0.000 2.496 62 F HA 0.482 5.009 4.527 -0.000 0.000 0.341 62 F C -1.562 174.240 175.800 0.003 0.000 1.134 62 F CA -2.546 55.457 58.000 0.006 0.000 0.968 62 F CB 0.051 39.057 39.000 0.010 0.000 1.205 62 F HN -0.042 nan 8.300 nan 0.000 0.436 72 A N 0.135 123.013 122.820 0.097 0.000 1.878 72 A HA 0.050 4.370 4.320 -0.000 0.000 0.213 72 A C 0.711 178.332 177.584 0.060 0.000 1.192 72 A CA 1.039 53.117 52.037 0.067 0.000 0.619 72 A CB -0.188 18.831 19.000 0.031 0.000 0.837 72 A HN 0.210 nan 8.150 nan 0.000 0.446 73 D N 0.217 120.651 120.400 0.056 0.000 2.339 73 D HA 0.273 4.913 4.640 -0.000 0.000 0.256 73 D C 0.614 176.959 176.300 0.074 0.000 1.214 73 D CA 0.117 54.141 54.000 0.040 0.000 0.877 73 D CB 1.290 42.107 40.800 0.029 0.000 1.111 73 D HN 0.161 nan 8.370 nan 0.000 0.478 74 S N 3.904 119.634 115.700 0.050 0.000 2.368 74 S HA -0.137 4.333 4.470 -0.000 0.000 0.225 74 S C 1.837 176.480 174.600 0.072 0.000 1.030 74 S CA 0.750 59.001 58.200 0.085 0.000 0.999 74 S CB 0.116 63.300 63.200 -0.027 0.000 0.844 74 S HN 0.565 nan 8.310 nan 0.000 0.459 75 R N 0.600 121.120 120.500 0.034 0.000 2.159 75 R HA -0.084 4.256 4.340 -0.000 0.000 0.237 75 R C 2.492 178.827 176.300 0.059 0.000 1.131 75 R CA 1.148 57.267 56.100 0.031 0.000 0.982 75 R CB -0.683 29.623 30.300 0.010 0.000 0.868 75 R HN 0.486 nan 8.270 nan 0.000 0.453 76 G N 1.350 110.199 108.800 0.080 0.000 2.464 76 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.214 76 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.214 76 G C 1.430 176.424 174.900 0.157 0.000 1.218 76 G CA 0.293 45.463 45.100 0.117 0.000 0.794 76 G HN 0.121 nan 8.290 nan 0.000 0.542 77 L N 0.004 121.329 121.223 0.169 0.000 2.089 77 L HA -0.126 4.214 4.340 -0.000 0.000 0.213 77 L C 2.725 179.646 176.870 0.084 0.000 1.079 77 L CA 0.614 55.531 54.840 0.129 0.000 0.758 77 L CB -0.508 41.617 42.059 0.109 0.000 0.891 77 L HN 0.218 nan 8.230 nan 0.000 0.433 78 L N -0.165 121.114 121.223 0.093 0.000 2.131 78 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 78 L C 2.667 179.600 176.870 0.106 0.000 1.092 78 L CA 1.665 56.553 54.840 0.081 0.000 0.759 78 L CB -0.460 41.633 42.059 0.057 0.000 0.903 78 L HN 0.107 nan 8.230 nan 0.000 0.435 79 R N -0.831 119.736 120.500 0.112 0.000 2.080 79 R HA -0.105 4.235 4.340 -0.000 0.000 0.222 79 R C 2.119 178.526 176.300 0.179 0.000 1.107 79 R CA 1.002 57.191 56.100 0.148 0.000 0.980 79 R CB -0.287 30.082 30.300 0.116 0.000 0.879 79 R HN 0.311 nan 8.270 nan 0.000 0.439 80 E N 1.587 121.873 120.200 0.144 0.000 2.110 80 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 80 E C 1.738 178.358 176.600 0.033 0.000 0.988 80 E CA 1.707 58.170 56.400 0.104 0.000 0.804 80 E CB -0.138 29.613 29.700 0.084 0.000 0.745 80 E HN 0.293 nan 8.360 nan 0.000 0.458 81 A N -0.134 122.707 122.820 0.035 0.000 1.877 81 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 81 A C 2.237 179.863 177.584 0.070 0.000 1.186 81 A CA 1.384 53.432 52.037 0.019 0.000 0.620 81 A CB -1.010 18.007 19.000 0.028 0.000 0.822 81 A HN 0.479 nan 8.150 nan 0.000 0.443 82 F N 0.310 120.262 119.950 0.003 0.000 2.365 82 F HA -0.057 4.470 4.527 -0.000 0.000 0.300 82 F C 2.260 178.077 175.800 0.028 0.000 1.090 82 F CA 1.474 59.485 58.000 0.017 0.000 1.408 82 F CB -0.082 38.931 39.000 0.022 0.000 1.060 82 F HN 0.199 nan 8.300 nan 0.000 0.534 83 R N 0.286 120.810 120.500 0.040 0.000 2.070 83 R HA -0.183 4.157 4.340 -0.000 0.000 0.233 83 R C 2.222 178.454 176.300 -0.114 0.000 1.137 83 R CA 2.084 58.168 56.100 -0.026 0.000 0.945 83 R CB -0.412 29.924 30.300 0.061 0.000 0.845 83 R HN 0.375 nan 8.270 nan 0.000 0.430 84 Q N -0.271 119.484 119.800 -0.075 0.000 2.124 84 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 84 Q C 2.132 178.080 176.000 -0.088 0.000 0.977 84 Q CA 1.577 57.339 55.803 -0.069 0.000 0.850 84 Q CB 0.108 28.813 28.738 -0.055 0.000 0.901 84 Q HN 0.228 nan 8.270 nan 0.000 0.429 85 V N 1.071 120.901 119.914 -0.140 0.000 2.407 85 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 85 V C 2.284 178.295 176.094 -0.138 0.000 1.055 85 V CA 1.592 63.821 62.300 -0.119 0.000 1.049 85 V CB -0.491 31.227 31.823 -0.175 0.000 0.662 85 V HN 0.377 nan 8.190 nan 0.000 0.455 86 Q N -0.184 119.401 119.800 -0.359 0.000 2.079 86 Q HA -0.216 4.124 4.340 -0.000 0.000 0.200 86 Q C 2.283 178.195 176.000 -0.147 0.000 0.974 86 Q CA 1.523 57.136 55.803 -0.317 0.000 0.840 86 Q CB -0.229 28.262 28.738 -0.412 0.000 0.898 86 Q HN 0.716 nan 8.270 nan 0.000 0.430 87 E N 0.813 120.947 120.200 -0.110 0.000 2.130 87 E HA -0.180 4.170 4.350 -0.000 0.000 0.196 87 E C 1.422 177.987 176.600 -0.058 0.000 0.998 87 E CA 0.927 57.288 56.400 -0.065 0.000 0.806 87 E CB -0.027 29.648 29.700 -0.043 0.000 0.738 87 E HN 0.236 nan 8.360 nan 0.000 0.459 88 K N -0.400 119.982 120.400 -0.030 0.000 2.522 88 K HA 0.051 4.371 4.320 -0.000 0.000 0.194 88 K C 0.756 177.238 176.600 -0.197 0.000 1.026 88 K CA 0.452 56.726 56.287 -0.021 0.000 1.119 88 K CB 0.512 33.099 32.500 0.144 0.000 0.856 88 K HN 0.252 nan 8.250 nan 0.000 0.513 89 G N 0.950 109.635 108.800 -0.193 0.000 2.137 89 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.237 89 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.237 89 G C -0.405 174.274 174.900 -0.367 0.000 1.002 89 G CA -0.048 44.880 45.100 -0.287 0.000 0.702 89 G HN 0.292 nan 8.290 nan 0.000 0.515 90 Y N -0.045 120.200 120.300 -0.091 0.000 2.567 90 Y HA 0.696 5.246 4.550 -0.000 0.000 0.333 90 Y C 0.627 176.483 175.900 -0.073 0.000 1.106 90 Y CA -0.385 57.676 58.100 -0.066 0.000 1.157 90 Y CB 1.750 40.176 38.460 -0.057 0.000 1.277 90 Y HN 0.363 nan 8.280 nan 0.000 0.490 91 K N 0.209 120.739 120.400 0.215 0.000 2.512 91 K HA 0.557 4.877 4.320 -0.000 0.000 0.263 91 K C -1.638 175.110 176.600 0.248 0.000 0.966 91 K CA -0.907 55.525 56.287 0.242 0.000 0.851 91 K CB 1.541 34.157 32.500 0.194 0.000 1.395 91 K HN 0.375 nan 8.250 nan 0.000 0.440 92 I N 2.189 122.931 120.570 0.287 0.000 2.648 92 I HA 0.020 4.190 4.170 -0.000 0.000 0.284 92 I C 1.255 177.438 176.117 0.110 0.000 1.153 92 I CA 0.558 61.963 61.300 0.175 0.000 1.426 92 I CB 0.632 38.707 38.000 0.124 0.000 1.381 92 I HN 1.122 nan 8.210 nan 0.000 0.571 93 G N 5.802 114.651 108.800 0.082 0.000 2.556 93 G HA2 0.034 3.994 3.960 -0.000 0.000 0.209 93 G HA3 0.034 3.994 3.960 -0.000 0.000 0.209 93 G C 0.347 175.273 174.900 0.043 0.000 1.159 93 G CA 0.237 45.374 45.100 0.061 0.000 0.828 93 G HN 0.769 nan 8.290 nan 0.000 0.553 94 N N -1.306 117.417 118.700 0.038 0.000 4.455 94 N HA 0.254 4.994 4.740 -0.000 0.000 0.204 94 N C -1.448 174.074 175.510 0.021 0.000 1.182 94 N CA 0.045 53.110 53.050 0.025 0.000 0.916 94 N CB 1.429 39.929 38.487 0.021 0.000 1.543 94 N HN 0.635 nan 8.380 nan 0.000 0.536 95 V N -2.125 117.797 119.914 0.013 0.000 2.962 95 V HA 0.831 4.951 4.120 -0.000 0.000 0.313 95 V C -1.315 174.782 176.094 0.006 0.000 1.099 95 V CA -0.581 61.724 62.300 0.009 0.000 0.971 95 V CB 1.980 33.806 31.823 0.005 0.000 1.028 95 V HN 0.870 nan 8.190 nan 0.000 0.430 96 D N 1.834 122.237 120.400 0.005 0.000 2.736 96 D HA 0.565 5.205 4.640 -0.000 0.000 0.243 96 D C -1.149 175.151 176.300 0.000 0.000 1.304 96 D CA -0.163 53.840 54.000 0.005 0.000 0.934 96 D CB 1.592 42.399 40.800 0.012 0.000 1.382 96 D HN 0.725 nan 8.370 nan 0.000 0.571 97 I N 2.229 122.798 120.570 -0.001 0.000 2.412 97 I HA 0.357 4.527 4.170 -0.000 0.000 0.296 97 I C 0.045 176.163 176.117 0.003 0.000 0.987 97 I CA -0.431 60.866 61.300 -0.005 0.000 1.180 97 I CB 2.173 40.167 38.000 -0.010 0.000 1.340 97 I HN 0.198 nan 8.210 nan 0.000 0.455 98 T N 6.895 121.453 114.554 0.007 0.000 2.864 98 T HA 0.522 4.872 4.350 -0.000 0.000 0.310 98 T C -0.112 174.598 174.700 0.017 0.000 1.040 98 T CA -0.325 61.785 62.100 0.017 0.000 0.977 98 T CB 0.412 69.299 68.868 0.032 0.000 0.976 98 T HN 0.239 nan 8.240 nan 0.000 0.459 99 I N 3.979 124.555 120.570 0.011 0.000 2.371 99 I HA 0.363 4.533 4.170 -0.000 0.000 0.290 99 I C -0.011 176.112 176.117 0.011 0.000 1.028 99 I CA -0.461 60.843 61.300 0.007 0.000 1.345 99 I CB 0.847 38.852 38.000 0.008 0.000 1.407 99 I HN 0.491 nan 8.210 nan 0.000 0.501 100 I N 6.856 127.429 120.570 0.005 0.000 2.371 100 I HA 0.630 4.800 4.170 -0.000 0.000 0.282 100 I C -0.056 176.050 176.117 -0.019 0.000 1.031 100 I CA -0.121 61.175 61.300 -0.007 0.000 1.180 100 I CB 0.983 38.980 38.000 -0.006 0.000 1.336 100 I HN 0.641 nan 8.210 nan 0.000 0.467 101 A N 4.493 127.312 122.820 -0.002 0.000 2.589 101 A HA 0.548 4.868 4.320 -0.000 0.000 0.296 101 A C -0.783 176.818 177.584 0.029 0.000 1.062 101 A CA -0.614 51.437 52.037 0.023 0.000 0.686 101 A CB 1.721 20.761 19.000 0.067 0.000 1.282 101 A HN 0.489 nan 8.150 nan 0.000 0.404 102 Q N 0.856 120.683 119.800 0.044 0.000 3.184 102 Q HA 0.578 4.918 4.340 -0.000 0.000 0.288 102 Q C -0.206 175.825 176.000 0.051 0.000 1.412 102 Q CA 0.776 56.602 55.803 0.039 0.000 0.991 102 Q CB -0.399 28.365 28.738 0.043 0.000 1.688 102 Q HN 1.130 nan 8.270 nan 0.000 0.554 103 A N 2.030 124.877 122.820 0.045 0.000 2.454 103 A HA 0.799 5.119 4.320 -0.000 0.000 0.302 103 A C -2.060 175.544 177.584 0.033 0.000 1.079 103 A CA -1.043 51.020 52.037 0.044 0.000 0.731 103 A CB 0.982 20.017 19.000 0.059 0.000 1.299 103 A HN 0.515 nan 8.150 nan 0.000 0.413 104 P HA 0.336 nan 4.420 nan 0.000 0.193 104 P C 0.714 178.030 177.300 0.026 0.000 1.119 104 P CA 0.888 64.001 63.100 0.023 0.000 0.798 104 P CB -0.244 31.467 31.700 0.018 0.000 0.698 108 P HA -0.011 nan 4.420 nan 0.000 0.231 108 P C 0.059 177.104 177.300 -0.425 0.000 1.158 108 P CA 0.974 63.895 63.100 -0.298 0.000 0.763 108 P CB 0.051 31.515 31.700 -0.394 0.000 0.805 109 H N -2.692 116.375 119.070 -0.006 0.000 2.893 109 H HA 0.210 4.766 4.556 0.000 0.000 0.270 109 H C 1.742 177.065 175.328 -0.009 0.000 1.095 109 H CA -0.280 55.763 56.048 -0.008 0.000 1.186 109 H CB 0.428 30.185 29.762 -0.008 0.000 1.562 109 H HN 0.044 nan 8.280 nan 0.000 0.536 110 I N 1.432 122.044 120.570 0.069 0.000 2.099 110 I HA -0.240 3.930 4.170 -0.000 0.000 0.239 110 I C 1.470 177.603 176.117 0.026 0.000 1.066 110 I CA 1.536 62.861 61.300 0.041 0.000 1.324 110 I CB -0.801 37.210 38.000 0.018 0.000 1.037 110 I HN 0.117 nan 8.210 nan 0.000 0.401 111 D N 1.082 121.490 120.400 0.013 0.000 2.182 111 D HA -0.049 4.591 4.640 -0.000 0.000 0.201 111 D C 1.283 177.591 176.300 0.013 0.000 0.986 111 D CA 1.071 55.075 54.000 0.007 0.000 0.847 111 D CB -0.101 40.698 40.800 -0.002 0.000 0.942 111 D HN 0.388 nan 8.370 nan 0.000 0.467 115 A N 2.341 125.155 122.820 -0.011 0.000 1.883 115 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 115 A C 1.773 179.343 177.584 -0.023 0.000 1.186 115 A CA 1.709 53.736 52.037 -0.015 0.000 0.624 115 A CB -0.381 18.614 19.000 -0.008 0.000 0.822 115 A HN 0.203 nan 8.150 nan 0.000 0.444 116 K N -0.574 119.814 120.400 -0.020 0.000 2.097 116 K HA -0.050 4.270 4.320 -0.000 0.000 0.206 116 K C 1.859 178.436 176.600 -0.039 0.000 1.049 116 K CA 1.460 57.732 56.287 -0.026 0.000 0.933 116 K CB -0.377 32.111 32.500 -0.021 0.000 0.717 116 K HN 0.569 nan 8.250 nan 0.000 0.442 117 I N 1.192 121.739 120.570 -0.039 0.000 2.202 117 I HA -0.227 3.943 4.170 -0.000 0.000 0.242 117 I C 2.597 178.667 176.117 -0.078 0.000 1.091 117 I CA 0.944 62.213 61.300 -0.051 0.000 1.368 117 I CB -0.448 37.530 38.000 -0.037 0.000 1.058 117 I HN 0.098 nan 8.210 nan 0.000 0.410 118 A N 0.303 123.084 122.820 -0.065 0.000 1.940 118 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 118 A C 2.297 179.820 177.584 -0.101 0.000 1.176 118 A CA 1.991 53.982 52.037 -0.077 0.000 0.631 118 A CB -0.646 18.325 19.000 -0.049 0.000 0.814 118 A HN 0.500 nan 8.150 nan 0.000 0.446 119 E N -0.073 120.079 120.200 -0.080 0.000 2.007 119 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 119 E C 1.237 177.767 176.600 -0.117 0.000 0.999 119 E CA 1.383 57.736 56.400 -0.078 0.000 0.811 119 E CB -0.187 29.483 29.700 -0.049 0.000 0.762 119 E HN 0.582 nan 8.360 nan 0.000 0.450 120 D N 0.199 120.529 120.400 -0.115 0.000 2.263 120 D HA -0.133 4.507 4.640 -0.000 0.000 0.208 120 D C 1.666 177.775 176.300 -0.318 0.000 0.971 120 D CA 0.767 54.685 54.000 -0.137 0.000 0.867 120 D CB 0.091 40.846 40.800 -0.075 0.000 0.929 120 D HN 0.303 nan 8.370 nan 0.000 0.492 121 L N -0.001 120.977 121.223 -0.408 0.000 2.607 121 L HA 0.093 4.433 4.340 -0.000 0.000 0.228 121 L C 0.103 176.476 176.870 -0.828 0.000 1.123 121 L CA -0.009 54.345 54.840 -0.811 0.000 0.890 121 L CB -0.091 41.709 42.059 -0.432 0.000 1.103 121 L HN -0.141 nan 8.230 nan 0.000 0.468 122 Q N 0.280 119.816 119.800 -0.440 0.000 2.439 122 Q HA -0.233 4.107 4.340 -0.000 0.000 0.325 122 Q C -0.079 175.839 176.000 -0.137 0.000 1.372 122 Q CA 0.632 56.303 55.803 -0.221 0.000 0.909 122 Q CB -1.919 26.738 28.738 -0.135 0.000 1.167 122 Q HN 0.734 nan 8.270 nan 0.000 0.418 123 C N -3.198 116.028 119.300 -0.124 0.000 3.321 123 C HA 0.728 5.188 4.460 -0.000 0.000 0.363 123 C C -0.299 174.666 174.990 -0.041 0.000 1.705 123 C CA -1.087 57.897 59.018 -0.058 0.000 1.298 123 C CB 1.962 29.671 27.740 -0.052 0.000 2.086 123 C HN 0.419 nan 8.230 nan 0.000 0.438 124 D N 0.108 120.496 120.400 -0.020 0.000 2.255 124 D HA 0.223 4.863 4.640 -0.000 0.000 0.249 124 D C 0.698 176.987 176.300 -0.017 0.000 1.078 124 D CA -0.294 53.697 54.000 -0.015 0.000 0.896 124 D CB 1.303 42.100 40.800 -0.004 0.000 1.194 124 D HN 0.686 nan 8.370 nan 0.000 0.429 125 I N 2.445 123.005 120.570 -0.017 0.000 3.083 125 I HA -0.135 4.035 4.170 -0.000 0.000 0.273 125 I C 1.680 177.792 176.117 -0.009 0.000 1.297 125 I CA 0.683 61.974 61.300 -0.015 0.000 1.452 125 I CB 0.178 38.170 38.000 -0.013 0.000 1.078 125 I HN 0.401 nan 8.210 nan 0.000 0.484 126 E N 0.652 120.848 120.200 -0.005 0.000 2.435 126 E HA -0.123 4.227 4.350 -0.000 0.000 0.195 126 E C 1.252 177.853 176.600 0.001 0.000 1.029 126 E CA 0.596 56.995 56.400 -0.001 0.000 0.865 126 E CB 0.275 29.976 29.700 0.001 0.000 0.833 126 E HN 0.636 nan 8.360 nan 0.000 0.510 127 Q N -0.301 119.499 119.800 -0.000 0.000 2.247 127 Q HA 0.177 4.517 4.340 -0.000 0.000 0.204 127 Q C -0.551 175.449 176.000 -0.000 0.000 0.872 127 Q CA -0.115 55.691 55.803 0.004 0.000 0.951 127 Q CB 1.642 30.384 28.738 0.007 0.000 1.099 127 Q HN -0.089 nan 8.270 nan 0.000 0.501 128 V N 1.356 121.267 119.914 -0.005 0.000 2.443 128 V HA 0.332 4.452 4.120 -0.000 0.000 0.293 128 V C -0.884 175.207 176.094 -0.004 0.000 1.021 128 V CA -0.970 61.326 62.300 -0.007 0.000 0.848 128 V CB 1.672 33.485 31.823 -0.017 0.000 0.998 128 V HN 0.143 nan 8.190 nan 0.000 0.424 129 N N 3.193 121.893 118.700 -0.001 0.000 2.269 129 N HA 0.800 5.540 4.740 -0.000 0.000 0.304 129 N C -1.526 173.984 175.510 0.001 0.000 1.072 129 N CA -0.371 52.679 53.050 0.001 0.000 0.802 129 N CB 2.235 40.725 38.487 0.004 0.000 1.348 129 N HN 0.385 nan 8.380 nan 0.000 0.484 130 V N 2.422 122.338 119.914 0.003 0.000 2.733 130 V HA 0.502 4.622 4.120 -0.000 0.000 0.306 130 V C -0.859 175.239 176.094 0.007 0.000 1.084 130 V CA -0.784 61.518 62.300 0.004 0.000 0.905 130 V CB 1.727 33.552 31.823 0.004 0.000 1.010 130 V HN 0.842 nan 8.190 nan 0.000 0.424 131 K N 3.313 123.718 120.400 0.009 0.000 2.482 131 K HA 0.986 5.306 4.320 -0.000 0.000 0.257 131 K C -1.151 175.457 176.600 0.012 0.000 0.969 131 K CA -0.826 55.468 56.287 0.010 0.000 0.842 131 K CB 2.890 35.396 32.500 0.010 0.000 1.359 131 K HN 0.814 nan 8.250 nan 0.000 0.441 132 A N 1.017 123.845 122.820 0.013 0.000 2.393 132 A HA 0.666 4.986 4.320 -0.000 0.000 0.306 132 A C -1.039 176.553 177.584 0.013 0.000 1.050 132 A CA -0.620 51.427 52.037 0.015 0.000 0.724 132 A CB 2.086 21.098 19.000 0.021 0.000 1.248 132 A HN 0.729 nan 8.150 nan 0.000 0.424 133 T N -0.008 114.552 114.554 0.011 0.000 2.865 133 T HA 0.809 5.159 4.350 -0.000 0.000 0.294 133 T C -0.103 174.597 174.700 0.001 0.000 1.119 133 T CA 0.355 62.459 62.100 0.006 0.000 1.007 133 T CB 1.708 70.580 68.868 0.006 0.000 1.225 133 T HN 1.542 nan 8.240 nan 0.000 0.515 134 T N -1.345 113.207 114.554 -0.004 0.000 2.926 134 T HA 0.558 4.908 4.350 -0.000 0.000 0.289 134 T C 0.727 175.413 174.700 -0.023 0.000 1.054 134 T CA 0.019 62.112 62.100 -0.012 0.000 1.015 134 T CB 1.313 70.179 68.868 -0.004 0.000 1.167 134 T HN 0.704 nan 8.240 nan 0.000 0.526 135 T N -1.757 112.774 114.554 -0.038 0.000 3.243 135 T HA 0.312 4.662 4.350 -0.000 0.000 0.264 135 T C 0.150 174.831 174.700 -0.032 0.000 1.000 135 T CA -0.357 61.715 62.100 -0.047 0.000 0.901 135 T CB -0.952 67.863 68.868 -0.088 0.000 1.083 135 T HN 0.881 nan 8.240 nan 0.000 0.559 136 E N 2.155 122.343 120.200 -0.019 0.000 2.269 136 E HA -0.242 4.108 4.350 -0.000 0.000 0.223 136 E C 0.026 176.621 176.600 -0.010 0.000 1.244 136 E CA 0.201 56.594 56.400 -0.011 0.000 0.713 136 E CB -0.930 28.765 29.700 -0.009 0.000 1.178 136 E HN 0.454 nan 8.360 nan 0.000 0.370 137 K N -2.889 117.504 120.400 -0.010 0.000 3.553 137 K HA -0.211 4.109 4.320 -0.000 0.000 0.303 137 K C 0.225 176.819 176.600 -0.009 0.000 1.327 137 K CA 1.291 57.576 56.287 -0.004 0.000 0.983 137 K CB -1.452 31.051 32.500 0.004 0.000 1.275 137 K HN 0.412 nan 8.250 nan 0.000 0.453 138 L N 0.633 121.842 121.223 -0.024 0.000 2.375 138 L HA 0.564 4.904 4.340 -0.000 0.000 0.268 138 L C 1.344 178.180 176.870 -0.056 0.000 1.058 138 L CA 0.410 55.234 54.840 -0.026 0.000 0.803 138 L CB 1.301 43.345 42.059 -0.025 0.000 1.212 138 L HN 0.386 nan 8.230 nan 0.000 0.451 139 G N 1.125 109.906 108.800 -0.032 0.000 2.804 139 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.230 139 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.230 139 G C 0.086 174.969 174.900 -0.027 0.000 1.386 139 G CA 0.350 45.422 45.100 -0.047 0.000 0.875 139 G HN 0.849 nan 8.290 nan 0.000 0.557 140 F N -0.775 119.181 119.950 0.011 0.000 2.269 140 F HA 0.032 4.559 4.527 0.000 0.000 0.301 140 F C 2.629 178.426 175.800 -0.005 0.000 1.082 140 F CA 2.130 60.129 58.000 -0.001 0.000 1.360 140 F CB -1.223 37.764 39.000 -0.021 0.000 1.041 140 F HN 0.769 nan 8.300 nan 0.000 0.512 141 T N -2.370 111.901 114.554 -0.473 0.000 2.896 141 T HA 0.132 4.482 4.350 -0.000 0.000 0.263 141 T C 2.219 176.875 174.700 -0.073 0.000 1.050 141 T CA 0.774 62.730 62.100 -0.239 0.000 1.140 141 T CB -1.200 67.459 68.868 -0.349 0.000 0.877 141 T HN 0.382 nan 8.240 nan 0.000 0.457 142 G N 1.414 110.158 108.800 -0.094 0.000 2.408 142 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.217 142 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.217 142 G C 1.816 176.730 174.900 0.023 0.000 1.150 142 G CA -0.026 45.057 45.100 -0.028 0.000 0.776 142 G HN 0.488 nan 8.290 nan 0.000 0.542 143 R N -0.042 120.486 120.500 0.046 0.000 2.313 143 R HA 0.105 4.445 4.340 -0.000 0.000 0.199 143 R C 0.521 176.889 176.300 0.112 0.000 0.958 143 R CA 0.288 56.433 56.100 0.075 0.000 1.047 143 R CB 0.002 30.355 30.300 0.088 0.000 0.955 143 R HN 0.417 nan 8.270 nan 0.000 0.481 144 Q N -0.449 119.435 119.800 0.139 0.000 2.493 144 Q HA -0.221 4.119 4.340 -0.000 0.000 0.278 144 Q C -0.149 176.059 176.000 0.345 0.000 1.216 144 Q CA 0.825 56.774 55.803 0.243 0.000 0.875 144 Q CB -1.351 27.501 28.738 0.190 0.000 1.262 144 Q HN 0.531 nan 8.270 nan 0.000 0.468 145 E N -0.436 119.909 120.200 0.242 0.000 2.385 145 E HA 0.201 4.551 4.350 -0.000 0.000 0.194 145 E C 1.029 177.595 176.600 -0.056 0.000 1.013 145 E CA 0.684 57.198 56.400 0.190 0.000 0.866 145 E CB 0.606 30.387 29.700 0.134 0.000 0.832 145 E HN 0.494 nan 8.360 nan 0.000 0.500 146 G N 1.039 109.692 108.800 -0.246 0.000 2.430 146 G HA2 0.441 4.401 3.960 -0.000 0.000 0.300 146 G HA3 0.441 4.401 3.960 -0.000 0.000 0.300 146 G C -1.579 173.059 174.900 -0.437 0.000 1.330 146 G CA -0.908 43.646 45.100 -0.910 0.000 0.813 146 G HN 0.099 nan 8.290 nan 0.000 0.487 147 I N -2.562 117.774 120.570 -0.391 0.000 2.892 147 I HA 0.959 5.129 4.170 -0.000 0.000 0.306 147 I C -0.033 176.065 176.117 -0.032 0.000 1.078 147 I CA -1.363 59.881 61.300 -0.094 0.000 1.032 147 I CB 2.152 40.152 38.000 0.000 0.000 1.229 147 I HN 1.048 nan 8.210 nan 0.000 0.435 148 A N 2.696 125.499 122.820 -0.028 0.000 2.532 148 A HA 0.873 5.193 4.320 -0.000 0.000 0.290 148 A C -1.444 176.089 177.584 -0.086 0.000 1.143 148 A CA -0.594 51.392 52.037 -0.085 0.000 0.728 148 A CB 1.805 20.807 19.000 0.003 0.000 1.317 148 A HN 1.003 nan 8.150 nan 0.000 0.414 149 C N 0.011 119.216 119.300 -0.159 0.000 2.891 149 C HA 0.744 5.204 4.460 -0.000 0.000 0.342 149 C C -0.989 173.989 174.990 -0.020 0.000 1.126 149 C CA -0.234 58.745 59.018 -0.066 0.000 1.322 149 C CB 0.960 28.658 27.740 -0.070 0.000 1.763 149 C HN 1.052 nan 8.230 nan 0.000 0.491 150 E N 2.352 122.583 120.200 0.052 0.000 2.212 150 E HA 0.828 5.178 4.350 -0.000 0.000 0.268 150 E C -0.715 175.859 176.600 -0.043 0.000 0.902 150 E CA -0.237 56.200 56.400 0.062 0.000 0.779 150 E CB 1.860 31.653 29.700 0.155 0.000 1.172 150 E HN 1.045 nan 8.360 nan 0.000 0.409 151 A N 2.396 125.116 122.820 -0.168 0.000 2.539 151 A HA 0.687 5.007 4.320 -0.000 0.000 0.296 151 A C -1.323 176.170 177.584 -0.152 0.000 1.073 151 A CA -0.632 51.331 52.037 -0.123 0.000 0.700 151 A CB 1.468 20.416 19.000 -0.087 0.000 1.296 151 A HN 0.606 nan 8.150 nan 0.000 0.405 152 V N -1.561 118.327 119.914 -0.044 0.000 2.709 152 V HA 0.982 5.102 4.120 -0.000 0.000 0.308 152 V C -0.176 175.922 176.094 0.006 0.000 1.062 152 V CA -0.273 62.031 62.300 0.006 0.000 0.901 152 V CB 1.026 32.879 31.823 0.050 0.000 1.003 152 V HN 2.139 nan 8.190 nan 0.000 0.425 153 A N 4.342 127.168 122.820 0.010 0.000 2.414 153 A HA 0.923 5.243 4.320 -0.000 0.000 0.306 153 A C -1.461 176.126 177.584 0.006 0.000 1.054 153 A CA -0.688 51.355 52.037 0.009 0.000 0.724 153 A CB 1.877 20.880 19.000 0.006 0.000 1.267 153 A HN 1.413 nan 8.150 nan 0.000 0.418 154 L N 2.645 123.875 121.223 0.012 0.000 2.343 154 L HA 0.627 4.967 4.340 -0.000 0.000 0.278 154 L C -0.999 175.881 176.870 0.017 0.000 0.996 154 L CA -0.254 54.592 54.840 0.010 0.000 0.831 154 L CB 0.919 42.991 42.059 0.022 0.000 1.232 154 L HN 0.677 nan 8.230 nan 0.000 0.413 155 L N 5.497 126.711 121.223 -0.016 0.000 2.375 155 L HA 0.627 4.967 4.340 -0.000 0.000 0.268 155 L C -0.484 176.454 176.870 0.114 0.000 1.058 155 L CA -0.684 54.162 54.840 0.010 0.000 0.803 155 L CB 1.751 43.689 42.059 -0.201 0.000 1.212 155 L HN 0.522 nan 8.230 nan 0.000 0.451 156 I N 0.731 121.433 120.570 0.220 0.000 2.894 156 I HA 0.366 4.536 4.170 -0.000 0.000 0.302 156 I C -0.533 175.724 176.117 0.234 0.000 1.188 156 I CA -1.084 60.346 61.300 0.217 0.000 1.014 156 I CB 2.223 40.296 38.000 0.121 0.000 1.242 156 I HN 0.469 nan 8.210 nan 0.000 0.430 157 R N 2.522 123.088 120.500 0.110 0.000 2.623 157 R HA 0.131 4.471 4.340 -0.000 0.000 0.271 157 R C -0.026 176.267 176.300 -0.010 0.000 1.043 157 R CA -0.248 55.821 56.100 -0.052 0.000 1.083 157 R CB 0.246 30.481 30.300 -0.109 0.000 0.974 157 R HN 0.532 nan 8.270 nan 0.000 0.436 158 Q N 0.000 119.775 119.800 -0.041 0.000 2.315 158 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 158 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 158 Q CB 0.000 28.724 28.738 -0.023 0.000 1.108 158 Q HN 0.000 nan 8.270 nan 0.000 0.481