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 1vh8_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 0.000 174.679 174.600 0.132 0.000 1.055 0 S CA 0.000 58.276 58.200 0.127 0.000 1.107 0 S CB 0.000 63.280 63.200 0.134 0.000 0.593 1 L N 0.447 121.731 121.223 0.102 0.000 2.463 1 L HA 0.492 4.832 4.340 -0.000 0.000 0.219 1 L C -0.339 176.608 176.870 0.128 0.000 1.088 1 L CA 0.881 55.773 54.840 0.086 0.000 0.849 1 L CB 0.040 42.127 42.059 0.047 0.000 1.012 1 L HN 0.409 nan 8.230 nan 0.000 0.468 2 I N -0.239 120.406 120.570 0.125 0.000 2.656 2 I HA 0.391 4.561 4.170 -0.000 0.000 0.292 2 I C -0.889 175.266 176.117 0.064 0.000 1.144 2 I CA -0.720 60.638 61.300 0.096 0.000 1.038 2 I CB 2.267 40.302 38.000 0.057 0.000 1.244 2 I HN -0.097 nan 8.210 nan 0.000 0.420 3 R N 5.154 125.658 120.500 0.006 0.000 2.686 3 R HA 0.629 4.969 4.340 -0.000 0.000 0.283 3 R C -1.281 174.984 176.300 -0.058 0.000 0.978 3 R CA -0.790 55.269 56.100 -0.069 0.000 0.897 3 R CB 2.857 33.007 30.300 -0.251 0.000 1.192 3 R HN 0.655 nan 8.270 nan 0.000 0.457 4 I N 0.671 121.218 120.570 -0.038 0.000 2.441 4 I HA 0.724 4.894 4.170 -0.000 0.000 0.295 4 I C -0.399 175.711 176.117 -0.011 0.000 0.994 4 I CA -0.396 60.896 61.300 -0.014 0.000 1.144 4 I CB 2.002 40.006 38.000 0.006 0.000 1.314 4 I HN 0.662 nan 8.210 nan 0.000 0.445 5 G N 5.208 114.014 108.800 0.010 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 -2.103 172.854 174.900 0.096 0.000 1.369 5 G CA -0.317 44.803 45.100 0.033 0.000 0.912 5 G HN 0.704 nan 8.290 nan 0.000 0.479 6 H N -0.303 118.772 119.070 0.008 0.000 2.806 6 H HA 0.735 5.291 4.556 -0.000 0.000 0.367 6 H C -0.758 174.601 175.328 0.051 0.000 1.136 6 H CA -0.217 55.849 56.048 0.029 0.000 1.178 6 H CB 2.057 31.835 29.762 0.026 0.000 1.718 6 H HN 0.901 nan 8.280 nan 0.000 0.540 7 G N 2.479 110.959 108.800 -0.533 0.000 2.563 7 G HA2 0.496 4.456 3.960 -0.000 0.000 0.302 7 G HA3 0.496 4.456 3.960 -0.000 0.000 0.302 7 G C -2.241 172.517 174.900 -0.237 0.000 1.301 7 G CA -0.628 44.333 45.100 -0.232 0.000 0.965 7 G HN 0.384 nan 8.290 nan 0.000 0.480 8 F N 1.049 120.938 119.950 -0.101 0.000 2.588 8 F HA 0.632 5.159 4.527 -0.000 0.000 0.318 8 F C -1.605 174.214 175.800 0.032 0.000 1.155 8 F CA -0.973 57.023 58.000 -0.007 0.000 0.967 8 F CB 2.509 41.584 39.000 0.125 0.000 1.236 8 F HN 0.554 nan 8.300 nan 0.000 0.455 9 D N 3.992 123.960 120.400 -0.719 0.000 2.756 9 D HA 0.755 5.395 4.640 -0.000 0.000 0.226 9 D C -1.936 174.002 176.300 -0.603 0.000 1.186 9 D CA -0.402 53.299 54.000 -0.499 0.000 0.845 9 D CB 2.648 43.365 40.800 -0.139 0.000 1.610 9 D HN 0.379 nan 8.370 nan 0.000 0.465 10 V N 1.962 121.659 119.914 -0.362 0.000 2.876 10 V HA 0.490 4.610 4.120 -0.000 0.000 0.312 10 V C -1.256 174.768 176.094 -0.117 0.000 1.085 10 V CA -0.727 61.430 62.300 -0.238 0.000 0.945 10 V CB 1.961 33.651 31.823 -0.222 0.000 1.017 10 V HN 0.711 nan 8.190 nan 0.000 0.428 11 H N 2.842 121.776 119.070 -0.227 0.000 2.800 11 H HA 0.769 5.325 4.556 -0.000 0.000 0.322 11 H C -0.218 174.902 175.328 -0.347 0.000 0.979 11 H CA 0.039 55.951 56.048 -0.226 0.000 1.277 11 H CB 1.363 31.030 29.762 -0.158 0.000 1.484 11 H HN 0.915 nan 8.280 nan 0.000 0.512 12 A N 4.766 127.163 122.820 -0.705 0.000 2.363 12 A HA 0.417 4.737 4.320 -0.000 0.000 0.270 12 A C -0.768 176.402 177.584 -0.690 0.000 1.121 12 A CA -0.450 51.206 52.037 -0.636 0.000 0.800 12 A CB -0.191 18.581 19.000 -0.379 0.000 1.052 12 A HN 0.551 nan 8.150 nan 0.000 0.493 13 F N 1.418 121.183 119.950 -0.309 0.000 2.484 13 F HA 0.494 5.021 4.527 -0.000 0.000 0.360 13 F C 1.150 176.916 175.800 -0.057 0.000 1.101 13 F CA 0.233 58.126 58.000 -0.179 0.000 1.251 13 F CB 0.950 39.916 39.000 -0.057 0.000 1.132 13 F HN 0.659 nan 8.300 nan 0.000 0.570 14 G N 2.028 110.970 108.800 0.237 0.000 2.642 14 G HA2 0.666 4.626 3.960 -0.000 0.000 0.293 14 G HA3 0.666 4.626 3.960 -0.000 0.000 0.293 14 G C -1.579 173.379 174.900 0.096 0.000 1.341 14 G CA -0.835 44.340 45.100 0.125 0.000 0.916 14 G HN 0.432 nan 8.290 nan 0.000 0.474 15 E N 0.727 120.895 120.200 -0.054 0.000 2.312 15 E HA 0.542 4.892 4.350 -0.000 0.000 0.267 15 E C -1.572 175.038 176.600 0.016 0.000 0.894 15 E CA -0.846 55.562 56.400 0.013 0.000 0.773 15 E CB 2.732 32.440 29.700 0.014 0.000 1.241 15 E HN 0.360 nan 8.360 nan 0.000 0.432 16 D N 1.075 121.539 120.400 0.106 0.000 2.457 16 D HA 0.460 5.100 4.640 -0.000 0.000 0.240 16 D C -0.195 176.177 176.300 0.121 0.000 1.041 16 D CA -0.518 53.572 54.000 0.151 0.000 0.861 16 D CB 2.418 43.325 40.800 0.178 0.000 1.394 16 D HN 0.461 nan 8.370 nan 0.000 0.473 17 R N -0.028 120.562 120.500 0.150 0.000 2.604 17 R HA 0.519 4.859 4.340 -0.000 0.000 0.270 17 R C -3.324 173.044 176.300 0.114 0.000 1.052 17 R CA -1.595 54.570 56.100 0.109 0.000 0.902 17 R CB 2.393 32.743 30.300 0.082 0.000 1.233 17 R HN 0.071 nan 8.270 nan 0.000 0.455 18 P HA 0.315 nan 4.420 nan 0.000 0.284 18 P C -0.850 176.476 177.300 0.043 0.000 1.253 18 P CA -0.446 62.691 63.100 0.061 0.000 0.800 18 P CB 1.376 33.101 31.700 0.041 0.000 0.961 19 L N 2.961 124.213 121.223 0.048 0.000 2.371 19 L HA 0.536 4.876 4.340 -0.000 0.000 0.262 19 L C -0.063 176.819 176.870 0.021 0.000 1.006 19 L CA -1.286 53.566 54.840 0.020 0.000 0.818 19 L CB 2.196 44.263 42.059 0.013 0.000 1.354 19 L HN 0.198 nan 8.230 nan 0.000 0.415 20 I N 3.662 124.236 120.570 0.007 0.000 2.330 20 I HA 0.453 4.623 4.170 -0.000 0.000 0.289 20 I C -0.230 175.891 176.117 0.007 0.000 1.001 20 I CA -0.199 61.106 61.300 0.008 0.000 1.193 20 I CB 1.009 39.011 38.000 0.003 0.000 1.345 20 I HN 0.403 nan 8.210 nan 0.000 0.461 21 I N 4.148 124.727 120.570 0.014 0.000 2.478 21 I HA 0.413 4.583 4.170 -0.000 0.000 0.287 21 I C 0.842 176.967 176.117 0.013 0.000 1.042 21 I CA -0.664 60.645 61.300 0.014 0.000 1.067 21 I CB 2.054 40.070 38.000 0.025 0.000 1.233 21 I HN 0.776 nan 8.210 nan 0.000 0.431 22 G N 4.044 112.850 108.800 0.009 0.000 2.249 22 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.273 22 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.273 22 G C 1.004 175.908 174.900 0.008 0.000 1.036 22 G CA 0.599 45.705 45.100 0.008 0.000 0.824 22 G HN 1.626 nan 8.290 nan 0.000 0.504 23 G N -3.292 105.512 108.800 0.007 0.000 2.184 23 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.264 23 G HA3 -0.035 3.925 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 0.779 45.883 45.100 0.006 0.000 0.642 23 G HN 1.698 nan 8.290 nan 0.000 0.536 24 V N 0.278 120.199 119.914 0.011 0.000 2.667 24 V HA 0.595 4.715 4.120 -0.000 0.000 0.308 24 V C 0.356 176.460 176.094 0.017 0.000 1.048 24 V CA -0.839 61.469 62.300 0.013 0.000 0.928 24 V CB 2.013 33.845 31.823 0.014 0.000 1.004 24 V HN 0.368 nan 8.190 nan 0.000 0.444 25 E N 2.571 122.782 120.200 0.019 0.000 2.194 25 E HA 0.528 4.878 4.350 -0.000 0.000 0.284 25 E C -1.013 175.606 176.600 0.032 0.000 1.035 25 E CA -0.358 56.056 56.400 0.024 0.000 0.836 25 E CB 1.501 31.213 29.700 0.021 0.000 1.070 25 E HN 0.642 nan 8.360 nan 0.000 0.401 26 V N 2.326 122.267 119.914 0.045 0.000 2.789 26 V HA 0.674 4.794 4.120 -0.000 0.000 0.311 26 V C -2.653 173.492 176.094 0.084 0.000 1.073 26 V CA -2.407 59.927 62.300 0.058 0.000 0.921 26 V CB 1.597 33.458 31.823 0.064 0.000 1.009 26 V HN 0.601 nan 8.190 nan 0.000 0.426 27 P HA 0.290 nan 4.420 nan 0.000 0.279 27 P C -1.773 175.622 177.300 0.158 0.000 1.239 27 P CA 0.025 63.187 63.100 0.104 0.000 0.789 27 P CB 0.893 32.634 31.700 0.068 0.000 0.933 28 Y N 2.433 122.766 120.300 0.054 0.000 2.326 28 Y HA 0.375 4.925 4.550 -0.000 0.000 0.329 28 Y C -0.578 175.376 175.900 0.090 0.000 0.973 28 Y CA -0.881 57.255 58.100 0.059 0.000 1.162 28 Y CB 1.182 39.660 38.460 0.030 0.000 1.147 28 Y HN 0.457 nan 8.280 nan 0.000 0.456 29 H N 3.410 122.272 119.070 -0.346 0.000 2.489 29 H HA 0.534 5.090 4.556 -0.000 0.000 0.322 29 H C -0.915 174.255 175.328 -0.263 0.000 1.091 29 H CA -0.136 55.796 56.048 -0.194 0.000 1.291 29 H CB 1.208 30.882 29.762 -0.146 0.000 1.436 29 H HN 0.668 nan 8.280 nan 0.000 0.480 30 T N 4.346 118.546 114.554 -0.590 0.000 2.797 30 T HA 0.587 4.937 4.350 -0.000 0.000 0.279 30 T C -0.027 174.385 174.700 -0.479 0.000 0.991 30 T CA 0.191 62.098 62.100 -0.322 0.000 0.979 30 T CB 1.022 69.868 68.868 -0.037 0.000 0.943 30 T HN 1.089 nan 8.240 nan 0.000 0.444 31 G N 2.548 111.226 108.800 -0.203 0.000 2.610 31 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.304 31 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.304 31 G C -0.648 174.330 174.900 0.131 0.000 1.309 31 G CA -1.023 44.056 45.100 -0.035 0.000 0.906 31 G HN 0.741 nan 8.290 nan 0.000 0.521 32 F N 0.793 120.794 119.950 0.085 0.000 2.608 32 F HA 0.443 4.970 4.527 0.000 0.000 0.380 32 F C 1.504 177.475 175.800 0.285 0.000 1.083 32 F CA -0.084 57.992 58.000 0.127 0.000 1.266 32 F CB 0.233 39.264 39.000 0.053 0.000 1.076 32 F HN 0.428 nan 8.300 nan 0.000 0.574 33 I N 6.685 127.057 120.570 -0.329 0.000 2.587 33 I HA 0.077 4.247 4.170 -0.000 0.000 0.284 33 I C 0.686 176.812 176.117 0.015 0.000 1.134 33 I CA -0.323 60.833 61.300 -0.240 0.000 1.410 33 I CB 0.138 37.936 38.000 -0.337 0.000 1.392 33 I HN 0.730 nan 8.210 nan 0.000 0.545 34 A N 7.213 130.035 122.820 0.004 0.000 2.498 34 A HA 0.089 4.409 4.320 -0.000 0.000 0.239 34 A C 0.694 178.399 177.584 0.201 0.000 1.068 34 A CA 0.150 52.293 52.037 0.176 0.000 0.766 34 A CB -0.068 18.952 19.000 0.033 0.000 1.003 34 A HN 0.943 nan 8.150 nan 0.000 0.497 35 H N -0.117 119.019 119.070 0.110 0.000 3.566 35 H HA 0.345 4.901 4.556 -0.000 0.000 0.259 35 H C -0.173 175.210 175.328 0.093 0.000 1.184 35 H CA 0.441 56.537 56.048 0.079 0.000 1.107 35 H CB -0.713 29.111 29.762 0.104 0.000 1.726 35 H HN 0.916 nan 8.280 nan 0.000 0.743 36 S N 0.613 116.175 115.700 -0.230 0.000 2.761 36 S HA 0.139 4.609 4.470 -0.000 0.000 0.290 36 S C -0.536 173.971 174.600 -0.156 0.000 1.222 36 S CA -0.079 58.034 58.200 -0.145 0.000 0.954 36 S CB 1.380 64.530 63.200 -0.084 0.000 1.281 36 S HN 0.107 nan 8.310 nan 0.000 0.527 37 D N -0.360 119.937 120.400 -0.173 0.000 2.340 37 D HA 0.342 4.982 4.640 -0.000 0.000 0.217 37 D C 1.364 177.448 176.300 -0.359 0.000 1.081 37 D CA 0.537 54.415 54.000 -0.203 0.000 0.842 37 D CB -0.517 40.193 40.800 -0.150 0.000 0.934 37 D HN 1.607 nan 8.370 nan 0.000 0.511 38 G N 0.865 109.349 108.800 -0.526 0.000 2.168 38 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.257 38 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.257 38 G C -0.037 174.522 174.900 -0.569 0.000 0.997 38 G CA 0.214 44.800 45.100 -0.857 0.000 0.708 38 G HN 0.496 nan 8.290 nan 0.000 0.520 39 D N 0.933 120.992 120.400 -0.568 0.000 2.498 39 D HA 0.308 4.948 4.640 -0.000 0.000 0.229 39 D C 2.115 178.136 176.300 -0.465 0.000 1.188 39 D CA 0.379 54.118 54.000 -0.434 0.000 1.028 39 D CB 0.311 40.893 40.800 -0.364 0.000 1.087 39 D HN 0.562 nan 8.370 nan 0.000 0.510 40 V N 2.283 122.036 119.914 -0.268 0.000 2.469 40 V HA -0.241 3.879 4.120 -0.000 0.000 0.251 40 V C 2.113 178.146 176.094 -0.102 0.000 1.064 40 V CA 1.779 63.988 62.300 -0.150 0.000 1.066 40 V CB -0.976 30.785 31.823 -0.103 0.000 0.667 40 V HN 0.386 nan 8.190 nan 0.000 0.461 41 A N 0.822 123.582 122.820 -0.100 0.000 1.877 41 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 41 A C 2.275 179.831 177.584 -0.046 0.000 1.186 41 A CA 2.126 54.126 52.037 -0.062 0.000 0.620 41 A CB -0.641 18.328 19.000 -0.051 0.000 0.822 41 A HN 0.572 nan 8.150 nan 0.000 0.443 42 L N -1.673 119.510 121.223 -0.067 0.000 2.109 42 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 42 L C 2.514 179.430 176.870 0.076 0.000 1.086 42 L CA 1.296 56.127 54.840 -0.016 0.000 0.760 42 L CB -0.802 41.235 42.059 -0.037 0.000 0.910 42 L HN 0.553 nan 8.230 nan 0.000 0.437 43 H N -0.485 118.551 119.070 -0.056 0.000 2.353 43 H HA -0.120 4.436 4.556 -0.000 0.000 0.300 43 H C 2.330 177.624 175.328 -0.056 0.000 1.090 43 H CA 0.793 56.809 56.048 -0.053 0.000 1.327 43 H CB 0.252 29.974 29.762 -0.067 0.000 1.383 43 H HN 0.381 nan 8.280 nan 0.000 0.508 44 A N 0.973 123.825 122.820 0.053 0.000 1.898 44 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 44 A C 2.259 179.828 177.584 -0.023 0.000 1.181 44 A CA 1.030 53.055 52.037 -0.019 0.000 0.620 44 A CB -0.549 18.413 19.000 -0.063 0.000 0.819 44 A HN 0.299 nan 8.150 nan 0.000 0.442 45 L N -0.175 121.043 121.223 -0.008 0.000 2.083 45 L HA -0.101 4.239 4.340 -0.000 0.000 0.209 45 L C 2.398 179.274 176.870 0.009 0.000 1.083 45 L CA 2.730 57.566 54.840 -0.006 0.000 0.752 45 L CB -1.061 40.996 42.059 -0.002 0.000 0.899 45 L HN 0.354 nan 8.230 nan 0.000 0.433 46 T N -0.530 114.039 114.554 0.026 0.000 2.746 46 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 46 T C 1.502 176.204 174.700 0.004 0.000 1.039 46 T CA 1.575 63.691 62.100 0.026 0.000 1.142 46 T CB -0.291 68.598 68.868 0.035 0.000 0.866 46 T HN 0.397 nan 8.240 nan 0.000 0.444 47 D N 1.080 121.478 120.400 -0.003 0.000 2.144 47 D HA 0.030 4.670 4.640 -0.000 0.000 0.200 47 D C 2.358 178.658 176.300 -0.001 0.000 0.978 47 D CA 1.095 55.093 54.000 -0.005 0.000 0.833 47 D CB -0.355 40.449 40.800 0.006 0.000 0.961 47 D HN 0.384 nan 8.370 nan 0.000 0.470 48 A N 0.721 123.533 122.820 -0.013 0.000 1.902 48 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 48 A C 2.360 179.939 177.584 -0.008 0.000 1.181 48 A CA 0.883 52.913 52.037 -0.012 0.000 0.623 48 A CB -0.627 18.350 19.000 -0.039 0.000 0.818 48 A HN 0.185 nan 8.150 nan 0.000 0.443 49 I N -0.573 119.995 120.570 -0.003 0.000 2.286 49 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 49 I C 2.257 178.355 176.117 -0.032 0.000 1.104 49 I CA 0.911 62.208 61.300 -0.004 0.000 1.397 49 I CB -0.231 37.797 38.000 0.046 0.000 1.072 49 I HN 0.262 nan 8.210 nan 0.000 0.417 50 L N 0.271 121.481 121.223 -0.022 0.000 2.201 50 L HA -0.091 4.249 4.340 -0.000 0.000 0.212 50 L C 2.571 179.416 176.870 -0.041 0.000 1.105 50 L CA 1.266 56.084 54.840 -0.036 0.000 0.775 50 L CB -0.887 41.153 42.059 -0.033 0.000 0.913 50 L HN 0.308 nan 8.230 nan 0.000 0.440 51 G N -0.539 108.246 108.800 -0.026 0.000 2.394 51 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.215 51 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.215 51 G C 1.773 176.647 174.900 -0.043 0.000 1.165 51 G CA 0.652 45.743 45.100 -0.016 0.000 0.784 51 G HN 0.431 nan 8.290 nan 0.000 0.535 52 A N 0.913 123.691 122.820 -0.070 0.000 1.972 52 A HA 0.337 4.657 4.320 -0.000 0.000 0.219 52 A C 2.530 179.985 177.584 -0.214 0.000 1.169 52 A CA 2.047 54.010 52.037 -0.123 0.000 0.635 52 A CB -0.410 18.506 19.000 -0.140 0.000 0.810 52 A HN 0.776 nan 8.150 nan 0.000 0.446 53 A N -1.973 120.715 122.820 -0.220 0.000 2.275 53 A HA 0.526 4.846 4.320 -0.000 0.000 0.212 53 A C 1.372 178.907 177.584 -0.081 0.000 1.201 53 A CA 1.043 52.935 52.037 -0.242 0.000 0.843 53 A CB -0.788 18.091 19.000 -0.202 0.000 0.873 53 A HN 1.996 nan 8.150 nan 0.000 0.492 54 A N -1.290 121.493 122.820 -0.061 0.000 2.869 54 A HA -0.158 4.162 4.320 -0.000 0.000 0.280 54 A C 0.695 178.269 177.584 -0.017 0.000 1.458 54 A CA 1.152 53.174 52.037 -0.025 0.000 0.776 54 A CB -2.360 16.635 19.000 -0.008 0.000 1.028 54 A HN 0.631 nan 8.150 nan 0.000 0.547 55 L N -1.286 119.921 121.223 -0.026 0.000 2.653 55 L HA 0.463 4.803 4.340 -0.000 0.000 0.231 55 L C 1.723 178.576 176.870 -0.029 0.000 1.153 55 L CA 0.618 55.443 54.840 -0.026 0.000 0.933 55 L CB -0.302 41.737 42.059 -0.034 0.000 1.175 55 L HN 1.426 nan 8.230 nan 0.000 0.473 56 G N 1.414 110.201 108.800 -0.022 0.000 2.669 56 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.250 56 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.250 56 G C -0.763 174.126 174.900 -0.018 0.000 1.247 56 G CA 0.080 45.168 45.100 -0.019 0.000 0.958 56 G HN 0.480 nan 8.290 nan 0.000 0.559 57 D N -1.475 118.909 120.400 -0.026 0.000 2.626 57 D HA 0.612 5.252 4.640 -0.000 0.000 0.278 57 D C 1.185 177.454 176.300 -0.052 0.000 1.211 57 D CA -0.191 53.793 54.000 -0.027 0.000 0.903 57 D CB 0.757 41.549 40.800 -0.013 0.000 1.408 57 D HN 0.868 nan 8.370 nan 0.000 0.454 58 I N 0.214 120.746 120.570 -0.063 0.000 2.502 58 I HA -0.131 4.039 4.170 -0.000 0.000 0.258 58 I C 1.757 177.817 176.117 -0.095 0.000 1.172 58 I CA 1.782 63.025 61.300 -0.095 0.000 1.430 58 I CB -0.216 37.702 38.000 -0.137 0.000 1.086 58 I HN 0.642 nan 8.210 nan 0.000 0.440 59 G N 0.014 108.774 108.800 -0.067 0.000 2.509 59 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.218 59 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.218 59 G C 1.018 175.888 174.900 -0.050 0.000 1.124 59 G CA 0.118 45.191 45.100 -0.046 0.000 0.776 59 G HN 0.302 nan 8.290 nan 0.000 0.547 60 K N 0.553 120.911 120.400 -0.070 0.000 2.778 60 K HA 0.581 4.901 4.320 -0.000 0.000 0.238 60 K C 0.649 177.163 176.600 -0.144 0.000 1.233 60 K CA -0.249 55.992 56.287 -0.077 0.000 1.195 60 K CB 0.267 32.732 32.500 -0.057 0.000 1.743 60 K HN 0.336 nan 8.250 nan 0.000 0.418 61 L N -1.123 119.972 121.223 -0.215 0.000 2.638 61 L HA 0.532 4.872 4.340 -0.000 0.000 0.195 61 L C -0.359 176.140 176.870 -0.618 0.000 1.065 61 L CA 0.244 54.785 54.840 -0.497 0.000 0.859 61 L CB 0.543 42.207 42.059 -0.659 0.000 1.269 61 L HN 0.333 nan 8.230 nan 0.000 0.484 62 F N 2.316 122.270 119.950 0.006 0.000 2.577 62 F HA 0.456 4.983 4.527 -0.000 0.000 0.344 62 F C -1.664 174.139 175.800 0.006 0.000 1.145 62 F CA -2.469 55.536 58.000 0.007 0.000 0.996 62 F CB 0.092 39.098 39.000 0.009 0.000 1.248 62 F HN -0.061 nan 8.300 nan 0.000 0.447 72 A N 0.295 123.158 122.820 0.072 0.000 1.859 72 A HA 0.064 4.384 4.320 -0.000 0.000 0.212 72 A C 0.703 178.313 177.584 0.043 0.000 1.238 72 A CA 0.933 52.995 52.037 0.042 0.000 0.613 72 A CB -0.406 18.601 19.000 0.012 0.000 0.904 72 A HN 0.213 nan 8.150 nan 0.000 0.457 73 D N 0.598 121.018 120.400 0.034 0.000 2.389 73 D HA 0.157 4.797 4.640 -0.000 0.000 0.263 73 D C 0.725 177.060 176.300 0.057 0.000 1.255 73 D CA 0.292 54.306 54.000 0.022 0.000 0.914 73 D CB 1.067 41.876 40.800 0.015 0.000 1.116 73 D HN 0.195 nan 8.370 nan 0.000 0.502 74 S N 4.278 119.997 115.700 0.032 0.000 2.368 74 S HA -0.149 4.321 4.470 -0.000 0.000 0.225 74 S C 1.846 176.484 174.600 0.062 0.000 1.030 74 S CA 0.740 58.982 58.200 0.071 0.000 0.999 74 S CB 0.091 63.261 63.200 -0.050 0.000 0.844 74 S HN 0.578 nan 8.310 nan 0.000 0.459 75 R N 0.588 121.103 120.500 0.024 0.000 2.159 75 R HA -0.089 4.251 4.340 -0.000 0.000 0.237 75 R C 2.512 178.844 176.300 0.054 0.000 1.131 75 R CA 1.174 57.289 56.100 0.024 0.000 0.982 75 R CB -0.674 29.629 30.300 0.004 0.000 0.868 75 R HN 0.494 nan 8.270 nan 0.000 0.453 76 G N 1.134 109.978 108.800 0.073 0.000 2.404 76 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.214 76 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.214 76 G C 1.443 176.439 174.900 0.160 0.000 1.189 76 G CA 0.222 45.388 45.100 0.110 0.000 0.789 76 G HN 0.121 nan 8.290 nan 0.000 0.533 77 L N -0.086 121.235 121.223 0.164 0.000 2.079 77 L HA -0.049 4.291 4.340 -0.000 0.000 0.210 77 L C 2.687 179.609 176.870 0.087 0.000 1.081 77 L CA 0.402 55.324 54.840 0.137 0.000 0.752 77 L CB -0.453 41.671 42.059 0.109 0.000 0.896 77 L HN 0.207 nan 8.230 nan 0.000 0.433 78 L N 0.038 121.316 121.223 0.091 0.000 2.083 78 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 78 L C 2.688 179.622 176.870 0.107 0.000 1.083 78 L CA 1.714 56.601 54.840 0.079 0.000 0.752 78 L CB -0.497 41.594 42.059 0.052 0.000 0.899 78 L HN 0.103 nan 8.230 nan 0.000 0.433 79 R N -0.787 119.780 120.500 0.112 0.000 2.073 79 R HA -0.140 4.200 4.340 -0.000 0.000 0.229 79 R C 2.152 178.562 176.300 0.184 0.000 1.120 79 R CA 1.107 57.298 56.100 0.151 0.000 0.967 79 R CB -0.294 30.077 30.300 0.119 0.000 0.862 79 R HN 0.339 nan 8.270 nan 0.000 0.436 80 E N 1.393 121.680 120.200 0.146 0.000 2.077 80 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 80 E C 1.757 178.374 176.600 0.028 0.000 0.989 80 E CA 1.716 58.177 56.400 0.100 0.000 0.800 80 E CB -0.159 29.582 29.700 0.068 0.000 0.746 80 E HN 0.292 nan 8.360 nan 0.000 0.452 81 A N -0.171 122.667 122.820 0.030 0.000 1.902 81 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 81 A C 2.235 179.858 177.584 0.066 0.000 1.181 81 A CA 1.396 53.441 52.037 0.014 0.000 0.623 81 A CB -0.979 18.035 19.000 0.023 0.000 0.818 81 A HN 0.479 nan 8.150 nan 0.000 0.443 82 F N 0.277 120.228 119.950 0.001 0.000 2.325 82 F HA -0.037 4.490 4.527 -0.000 0.000 0.299 82 F C 2.242 178.058 175.800 0.027 0.000 1.090 82 F CA 1.451 59.460 58.000 0.016 0.000 1.392 82 F CB -0.081 38.931 39.000 0.020 0.000 1.053 82 F HN 0.199 nan 8.300 nan 0.000 0.521 83 R N 0.260 120.770 120.500 0.016 0.000 2.066 83 R HA -0.161 4.179 4.340 -0.000 0.000 0.232 83 R C 2.195 178.418 176.300 -0.129 0.000 1.131 83 R CA 1.928 57.996 56.100 -0.053 0.000 0.955 83 R CB -0.376 29.956 30.300 0.053 0.000 0.851 83 R HN 0.378 nan 8.270 nan 0.000 0.432 84 Q N -0.256 119.494 119.800 -0.083 0.000 2.167 84 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 84 Q C 2.101 178.050 176.000 -0.086 0.000 0.970 84 Q CA 1.433 57.192 55.803 -0.073 0.000 0.855 84 Q CB 0.181 28.883 28.738 -0.060 0.000 0.911 84 Q HN 0.223 nan 8.270 nan 0.000 0.438 85 V N 1.032 120.865 119.914 -0.135 0.000 2.427 85 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 85 V C 2.207 178.232 176.094 -0.115 0.000 1.051 85 V CA 1.582 63.822 62.300 -0.101 0.000 1.048 85 V CB -0.415 31.323 31.823 -0.142 0.000 0.666 85 V HN 0.376 nan 8.190 nan 0.000 0.456 86 Q N -0.333 119.262 119.800 -0.342 0.000 2.123 86 Q HA -0.195 4.145 4.340 -0.000 0.000 0.199 86 Q C 2.245 178.155 176.000 -0.150 0.000 0.966 86 Q CA 1.305 56.924 55.803 -0.307 0.000 0.845 86 Q CB -0.151 28.320 28.738 -0.446 0.000 0.907 86 Q HN 0.710 nan 8.270 nan 0.000 0.439 87 E N 0.902 121.033 120.200 -0.116 0.000 2.160 87 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 87 E C 1.346 177.907 176.600 -0.064 0.000 0.991 87 E CA 0.856 57.213 56.400 -0.071 0.000 0.810 87 E CB 0.012 29.683 29.700 -0.048 0.000 0.742 87 E HN 0.226 nan 8.360 nan 0.000 0.466 88 K N -0.465 119.912 120.400 -0.038 0.000 2.505 88 K HA 0.064 4.384 4.320 -0.000 0.000 0.192 88 K C 0.815 177.271 176.600 -0.240 0.000 1.025 88 K CA 0.460 56.724 56.287 -0.039 0.000 1.086 88 K CB 0.656 33.242 32.500 0.143 0.000 0.840 88 K HN 0.235 nan 8.250 nan 0.000 0.514 89 G N 0.892 109.559 108.800 -0.222 0.000 2.132 89 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.234 89 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.234 89 G C -0.344 174.328 174.900 -0.379 0.000 0.989 89 G CA -0.084 44.828 45.100 -0.313 0.000 0.676 89 G HN 0.273 nan 8.290 nan 0.000 0.522 90 Y N 0.158 120.408 120.300 -0.082 0.000 2.568 90 Y HA 0.710 5.260 4.550 -0.000 0.000 0.327 90 Y C 0.667 176.528 175.900 -0.063 0.000 1.163 90 Y CA -0.346 57.720 58.100 -0.057 0.000 1.219 90 Y CB 1.583 40.016 38.460 -0.047 0.000 1.308 90 Y HN 0.369 nan 8.280 nan 0.000 0.503 91 K N -0.146 120.384 120.400 0.216 0.000 2.495 91 K HA 0.573 4.893 4.320 -0.000 0.000 0.268 91 K C -1.671 175.076 176.600 0.244 0.000 1.008 91 K CA -0.909 55.519 56.287 0.235 0.000 0.882 91 K CB 1.488 34.101 32.500 0.188 0.000 1.443 91 K HN 0.378 nan 8.250 nan 0.000 0.447 92 I N 2.233 122.969 120.570 0.276 0.000 2.556 92 I HA 0.052 4.222 4.170 -0.000 0.000 0.284 92 I C 1.247 177.428 176.117 0.106 0.000 1.114 92 I CA 0.440 61.842 61.300 0.170 0.000 1.418 92 I CB 0.619 38.692 38.000 0.122 0.000 1.394 92 I HN 1.105 nan 8.210 nan 0.000 0.552 93 G N 6.218 115.066 108.800 0.080 0.000 2.497 93 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.210 93 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.210 93 G C 0.401 175.326 174.900 0.042 0.000 1.177 93 G CA 0.256 45.391 45.100 0.059 0.000 0.822 93 G HN 0.755 nan 8.290 nan 0.000 0.550 94 N N -1.358 117.364 118.700 0.036 0.000 4.107 94 N HA 0.269 5.009 4.740 -0.000 0.000 0.213 94 N C -1.479 174.043 175.510 0.020 0.000 1.216 94 N CA -0.038 53.026 53.050 0.024 0.000 0.925 94 N CB 1.543 40.042 38.487 0.020 0.000 1.541 94 N HN 0.621 nan 8.380 nan 0.000 0.524 95 V N -1.671 118.250 119.914 0.012 0.000 2.823 95 V HA 0.794 4.914 4.120 -0.000 0.000 0.312 95 V C -1.234 174.863 176.094 0.005 0.000 1.072 95 V CA -0.575 61.730 62.300 0.008 0.000 0.937 95 V CB 1.889 33.714 31.823 0.004 0.000 1.013 95 V HN 0.837 nan 8.190 nan 0.000 0.430 96 D N 2.445 122.848 120.400 0.005 0.000 2.788 96 D HA 0.583 5.223 4.640 -0.000 0.000 0.247 96 D C -1.063 175.237 176.300 0.001 0.000 1.236 96 D CA -0.239 53.764 54.000 0.005 0.000 0.898 96 D CB 1.703 42.511 40.800 0.012 0.000 1.401 96 D HN 0.723 nan 8.370 nan 0.000 0.549 97 I N 2.371 122.941 120.570 -0.001 0.000 2.404 97 I HA 0.327 4.497 4.170 -0.000 0.000 0.293 97 I C -0.062 176.057 176.117 0.003 0.000 0.992 97 I CA -0.507 60.790 61.300 -0.005 0.000 1.149 97 I CB 2.200 40.194 38.000 -0.010 0.000 1.315 97 I HN 0.199 nan 8.210 nan 0.000 0.446 98 T N 6.955 121.513 114.554 0.008 0.000 2.864 98 T HA 0.519 4.869 4.350 -0.000 0.000 0.310 98 T C -0.083 174.628 174.700 0.018 0.000 1.040 98 T CA -0.319 61.792 62.100 0.019 0.000 0.977 98 T CB 0.423 69.311 68.868 0.033 0.000 0.976 98 T HN 0.246 nan 8.240 nan 0.000 0.459 99 I N 3.921 124.499 120.570 0.012 0.000 2.371 99 I HA 0.357 4.527 4.170 -0.000 0.000 0.290 99 I C 0.017 176.142 176.117 0.014 0.000 1.028 99 I CA -0.440 60.865 61.300 0.009 0.000 1.345 99 I CB 0.847 38.853 38.000 0.010 0.000 1.407 99 I HN 0.494 nan 8.210 nan 0.000 0.501 100 I N 6.893 127.469 120.570 0.010 0.000 2.371 100 I HA 0.607 4.777 4.170 -0.000 0.000 0.282 100 I C -0.068 176.042 176.117 -0.011 0.000 1.031 100 I CA -0.117 61.183 61.300 -0.001 0.000 1.180 100 I CB 0.916 38.917 38.000 0.001 0.000 1.336 100 I HN 0.630 nan 8.210 nan 0.000 0.467 101 A N 4.406 127.230 122.820 0.006 0.000 2.574 101 A HA 0.558 4.878 4.320 -0.000 0.000 0.297 101 A C -0.649 176.956 177.584 0.035 0.000 1.062 101 A CA -0.596 51.460 52.037 0.032 0.000 0.686 101 A CB 1.764 20.809 19.000 0.074 0.000 1.285 101 A HN 0.487 nan 8.150 nan 0.000 0.403 102 Q N 0.876 120.706 119.800 0.050 0.000 3.179 102 Q HA 0.556 4.896 4.340 -0.000 0.000 0.328 102 Q C -0.140 175.893 176.000 0.055 0.000 1.336 102 Q CA 0.635 56.464 55.803 0.043 0.000 0.939 102 Q CB -0.421 28.345 28.738 0.046 0.000 1.658 102 Q HN 1.001 nan 8.270 nan 0.000 0.486 103 A N 1.381 124.232 122.820 0.051 0.000 2.355 103 A HA 0.725 5.045 4.320 -0.000 0.000 0.324 103 A C -1.740 175.866 177.584 0.037 0.000 1.117 103 A CA -1.106 50.961 52.037 0.050 0.000 0.785 103 A CB 0.804 19.842 19.000 0.064 0.000 1.254 103 A HN 0.505 nan 8.150 nan 0.000 0.453 104 P HA 0.242 nan 4.420 nan 0.000 0.200 104 P C 0.678 177.996 177.300 0.029 0.000 1.198 104 P CA 1.200 64.316 63.100 0.025 0.000 0.892 104 P CB -0.104 31.608 31.700 0.021 0.000 0.724 108 P HA 0.040 nan 4.420 nan 0.000 0.239 108 P C -0.103 176.941 177.300 -0.427 0.000 1.184 108 P CA 0.867 63.796 63.100 -0.286 0.000 0.760 108 P CB 0.046 31.529 31.700 -0.362 0.000 0.884 109 H N -2.574 116.493 119.070 -0.005 0.000 3.058 109 H HA 0.211 4.767 4.556 0.000 0.000 0.266 109 H C 1.724 177.047 175.328 -0.009 0.000 1.135 109 H CA -0.272 55.771 56.048 -0.008 0.000 1.174 109 H CB 0.506 30.264 29.762 -0.007 0.000 1.581 109 H HN 0.033 nan 8.280 nan 0.000 0.553 110 I N 1.374 121.987 120.570 0.071 0.000 2.099 110 I HA -0.240 3.930 4.170 -0.000 0.000 0.239 110 I C 1.484 177.617 176.117 0.026 0.000 1.066 110 I CA 1.546 62.870 61.300 0.041 0.000 1.324 110 I CB -0.839 37.172 38.000 0.019 0.000 1.037 110 I HN 0.111 nan 8.210 nan 0.000 0.401 111 D N 1.089 121.497 120.400 0.013 0.000 2.182 111 D HA -0.049 4.591 4.640 -0.000 0.000 0.201 111 D C 1.290 177.597 176.300 0.012 0.000 0.986 111 D CA 1.114 55.117 54.000 0.007 0.000 0.847 111 D CB -0.088 40.711 40.800 -0.002 0.000 0.942 111 D HN 0.397 nan 8.370 nan 0.000 0.467 115 A N 2.238 125.050 122.820 -0.013 0.000 1.908 115 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 115 A C 1.767 179.336 177.584 -0.026 0.000 1.181 115 A CA 1.604 53.631 52.037 -0.017 0.000 0.627 115 A CB -0.333 18.661 19.000 -0.010 0.000 0.818 115 A HN 0.189 nan 8.150 nan 0.000 0.445 116 K N -0.604 119.782 120.400 -0.023 0.000 2.097 116 K HA 0.009 4.329 4.320 -0.000 0.000 0.205 116 K C 1.835 178.410 176.600 -0.043 0.000 1.050 116 K CA 1.333 57.602 56.287 -0.029 0.000 0.938 116 K CB -0.322 32.164 32.500 -0.024 0.000 0.718 116 K HN 0.548 nan 8.250 nan 0.000 0.442 117 I N 1.258 121.802 120.570 -0.042 0.000 2.252 117 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 117 I C 2.582 178.649 176.117 -0.084 0.000 1.102 117 I CA 0.915 62.182 61.300 -0.056 0.000 1.385 117 I CB -0.422 37.554 38.000 -0.041 0.000 1.064 117 I HN 0.096 nan 8.210 nan 0.000 0.414 118 A N 0.287 123.065 122.820 -0.069 0.000 1.908 118 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 118 A C 2.303 179.823 177.584 -0.107 0.000 1.181 118 A CA 1.968 53.956 52.037 -0.082 0.000 0.627 118 A CB -0.649 18.320 19.000 -0.051 0.000 0.818 118 A HN 0.483 nan 8.150 nan 0.000 0.445 119 E N -0.183 119.966 120.200 -0.085 0.000 2.017 119 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 119 E C 1.251 177.776 176.600 -0.125 0.000 0.997 119 E CA 1.426 57.776 56.400 -0.083 0.000 0.804 119 E CB -0.165 29.503 29.700 -0.052 0.000 0.757 119 E HN 0.583 nan 8.360 nan 0.000 0.448 120 D N 0.115 120.438 120.400 -0.127 0.000 2.264 120 D HA -0.113 4.527 4.640 -0.000 0.000 0.208 120 D C 1.619 177.704 176.300 -0.358 0.000 0.966 120 D CA 0.726 54.634 54.000 -0.154 0.000 0.864 120 D CB 0.123 40.873 40.800 -0.084 0.000 0.933 120 D HN 0.287 nan 8.370 nan 0.000 0.499 121 L N 0.183 121.140 121.223 -0.443 0.000 2.628 121 L HA 0.101 4.441 4.340 -0.000 0.000 0.229 121 L C 0.007 176.355 176.870 -0.870 0.000 1.137 121 L CA -0.008 54.317 54.840 -0.859 0.000 0.909 121 L CB -0.097 41.706 42.059 -0.426 0.000 1.137 121 L HN -0.135 nan 8.230 nan 0.000 0.470 122 Q N 0.479 119.988 119.800 -0.485 0.000 2.431 122 Q HA -0.230 4.110 4.340 -0.000 0.000 0.344 122 Q C -0.152 175.767 176.000 -0.135 0.000 1.384 122 Q CA 0.609 56.270 55.803 -0.236 0.000 0.984 122 Q CB -1.794 26.862 28.738 -0.137 0.000 1.204 122 Q HN 0.718 nan 8.270 nan 0.000 0.392 123 C N -3.118 116.112 119.300 -0.117 0.000 3.336 123 C HA 0.707 5.168 4.460 -0.000 0.000 0.352 123 C C -0.286 174.681 174.990 -0.039 0.000 1.567 123 C CA -1.167 57.820 59.018 -0.052 0.000 1.328 123 C CB 1.962 29.675 27.740 -0.045 0.000 1.922 123 C HN 0.454 nan 8.230 nan 0.000 0.439 124 D N 0.104 120.493 120.400 -0.018 0.000 2.302 124 D HA 0.191 4.831 4.640 -0.000 0.000 0.248 124 D C 0.784 177.073 176.300 -0.017 0.000 1.094 124 D CA -0.263 53.728 54.000 -0.014 0.000 0.897 124 D CB 1.251 42.050 40.800 -0.003 0.000 1.200 124 D HN 0.700 nan 8.370 nan 0.000 0.429 125 I N 2.413 122.973 120.570 -0.017 0.000 2.850 125 I HA -0.155 4.015 4.170 -0.000 0.000 0.266 125 I C 1.738 177.850 176.117 -0.009 0.000 1.257 125 I CA 0.748 62.038 61.300 -0.016 0.000 1.465 125 I CB 0.171 38.163 38.000 -0.013 0.000 1.091 125 I HN 0.410 nan 8.210 nan 0.000 0.467 126 E N 0.793 120.989 120.200 -0.006 0.000 2.358 126 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 126 E C 1.313 177.914 176.600 0.001 0.000 1.010 126 E CA 0.863 57.262 56.400 -0.001 0.000 0.856 126 E CB 0.167 29.868 29.700 0.001 0.000 0.795 126 E HN 0.647 nan 8.360 nan 0.000 0.504 127 Q N -0.257 119.543 119.800 -0.000 0.000 2.222 127 Q HA 0.168 4.508 4.340 -0.000 0.000 0.206 127 Q C -0.693 175.306 176.000 -0.001 0.000 0.877 127 Q CA -0.160 55.645 55.803 0.004 0.000 0.958 127 Q CB 1.388 30.131 28.738 0.008 0.000 1.075 127 Q HN -0.102 nan 8.270 nan 0.000 0.483 128 V N 1.150 121.061 119.914 -0.005 0.000 2.482 128 V HA 0.323 4.443 4.120 -0.000 0.000 0.295 128 V C -0.935 175.156 176.094 -0.004 0.000 1.026 128 V CA -1.001 61.294 62.300 -0.008 0.000 0.856 128 V CB 1.762 33.574 31.823 -0.017 0.000 1.001 128 V HN 0.157 nan 8.190 nan 0.000 0.424 129 N N 3.068 121.767 118.700 -0.001 0.000 2.319 129 N HA 0.813 5.553 4.740 -0.000 0.000 0.305 129 N C -1.526 173.984 175.510 0.001 0.000 1.103 129 N CA -0.381 52.670 53.050 0.001 0.000 0.815 129 N CB 2.247 40.736 38.487 0.004 0.000 1.288 129 N HN 0.388 nan 8.380 nan 0.000 0.493 130 V N 2.473 122.389 119.914 0.002 0.000 2.668 130 V HA 0.468 4.588 4.120 -0.000 0.000 0.304 130 V C -0.784 175.315 176.094 0.007 0.000 1.071 130 V CA -0.789 61.513 62.300 0.004 0.000 0.894 130 V CB 1.655 33.480 31.823 0.003 0.000 1.008 130 V HN 0.834 nan 8.190 nan 0.000 0.425 131 K N 3.471 123.876 120.400 0.009 0.000 2.444 131 K HA 0.998 5.318 4.320 -0.000 0.000 0.252 131 K C -1.091 175.517 176.600 0.013 0.000 0.993 131 K CA -0.865 55.428 56.287 0.011 0.000 0.847 131 K CB 2.922 35.428 32.500 0.010 0.000 1.340 131 K HN 0.800 nan 8.250 nan 0.000 0.446 132 A N 0.856 123.685 122.820 0.014 0.000 2.393 132 A HA 0.631 4.951 4.320 -0.000 0.000 0.306 132 A C -1.073 176.519 177.584 0.014 0.000 1.050 132 A CA -0.617 51.430 52.037 0.017 0.000 0.724 132 A CB 2.059 21.073 19.000 0.023 0.000 1.248 132 A HN 0.727 nan 8.150 nan 0.000 0.424 133 T N 0.112 114.674 114.554 0.012 0.000 2.865 133 T HA 0.814 5.164 4.350 -0.000 0.000 0.294 133 T C -0.112 174.589 174.700 0.003 0.000 1.119 133 T CA 0.350 62.455 62.100 0.008 0.000 1.007 133 T CB 1.692 70.564 68.868 0.007 0.000 1.225 133 T HN 1.558 nan 8.240 nan 0.000 0.515 134 T N -1.189 113.364 114.554 -0.002 0.000 2.926 134 T HA 0.555 4.905 4.350 -0.000 0.000 0.289 134 T C 0.703 175.390 174.700 -0.022 0.000 1.054 134 T CA -0.074 62.020 62.100 -0.010 0.000 1.015 134 T CB 1.304 70.171 68.868 -0.003 0.000 1.167 134 T HN 0.697 nan 8.240 nan 0.000 0.526 135 T N -1.607 112.924 114.554 -0.038 0.000 3.251 135 T HA 0.303 4.653 4.350 -0.000 0.000 0.259 135 T C 0.156 174.836 174.700 -0.033 0.000 0.998 135 T CA -0.455 61.616 62.100 -0.048 0.000 0.905 135 T CB -0.958 67.856 68.868 -0.090 0.000 1.067 135 T HN 0.873 nan 8.240 nan 0.000 0.569 136 E N 2.167 122.355 120.200 -0.020 0.000 2.238 136 E HA -0.250 4.100 4.350 -0.000 0.000 0.219 136 E C 0.053 176.647 176.600 -0.010 0.000 1.275 136 E CA 0.217 56.610 56.400 -0.011 0.000 0.714 136 E CB -0.960 28.735 29.700 -0.010 0.000 1.154 136 E HN 0.477 nan 8.360 nan 0.000 0.363 137 K N -2.874 117.521 120.400 -0.010 0.000 3.547 137 K HA -0.211 4.109 4.320 -0.000 0.000 0.309 137 K C 0.262 176.857 176.600 -0.008 0.000 1.324 137 K CA 1.317 57.602 56.287 -0.003 0.000 0.988 137 K CB -1.433 31.069 32.500 0.004 0.000 1.261 137 K HN 0.408 nan 8.250 nan 0.000 0.444 138 L N 0.594 121.803 121.223 -0.024 0.000 2.375 138 L HA 0.583 4.923 4.340 -0.000 0.000 0.268 138 L C 1.299 178.135 176.870 -0.057 0.000 1.058 138 L CA 0.355 55.178 54.840 -0.027 0.000 0.803 138 L CB 1.375 43.419 42.059 -0.026 0.000 1.212 138 L HN 0.375 nan 8.230 nan 0.000 0.451 139 G N 1.050 109.828 108.800 -0.036 0.000 2.855 139 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.352 139 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.352 139 G C 0.065 174.945 174.900 -0.034 0.000 1.415 139 G CA 0.296 45.362 45.100 -0.057 0.000 0.871 139 G HN 0.842 nan 8.290 nan 0.000 0.543 140 F N -0.743 119.213 119.950 0.009 0.000 2.216 140 F HA 0.017 4.544 4.527 0.000 0.000 0.300 140 F C 2.659 178.454 175.800 -0.007 0.000 1.085 140 F CA 2.244 60.242 58.000 -0.003 0.000 1.326 140 F CB -1.297 37.690 39.000 -0.022 0.000 1.027 140 F HN 0.795 nan 8.300 nan 0.000 0.497 141 T N -2.354 111.942 114.554 -0.430 0.000 2.942 141 T HA 0.125 4.474 4.350 -0.000 0.000 0.265 141 T C 2.216 176.878 174.700 -0.063 0.000 1.062 141 T CA 0.788 62.765 62.100 -0.205 0.000 1.139 141 T CB -1.219 67.457 68.868 -0.321 0.000 0.883 141 T HN 0.393 nan 8.240 nan 0.000 0.468 142 G N 1.380 110.127 108.800 -0.089 0.000 2.408 142 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.217 142 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.217 142 G C 1.803 176.717 174.900 0.024 0.000 1.150 142 G CA -0.047 45.038 45.100 -0.026 0.000 0.776 142 G HN 0.490 nan 8.290 nan 0.000 0.542 143 R N -0.047 120.482 120.500 0.047 0.000 2.313 143 R HA 0.117 4.457 4.340 -0.000 0.000 0.199 143 R C 0.503 176.870 176.300 0.111 0.000 0.958 143 R CA 0.211 56.356 56.100 0.075 0.000 1.047 143 R CB 0.017 30.369 30.300 0.086 0.000 0.955 143 R HN 0.405 nan 8.270 nan 0.000 0.481 144 Q N -0.386 119.496 119.800 0.137 0.000 2.487 144 Q HA -0.226 4.114 4.340 -0.000 0.000 0.279 144 Q C -0.166 176.034 176.000 0.332 0.000 1.228 144 Q CA 0.821 56.766 55.803 0.237 0.000 0.873 144 Q CB -1.332 27.519 28.738 0.188 0.000 1.260 144 Q HN 0.529 nan 8.270 nan 0.000 0.471 145 E N -0.463 119.876 120.200 0.232 0.000 2.442 145 E HA 0.199 4.549 4.350 -0.000 0.000 0.195 145 E C 1.023 177.585 176.600 -0.063 0.000 1.030 145 E CA 0.658 57.166 56.400 0.179 0.000 0.869 145 E CB 0.613 30.390 29.700 0.128 0.000 0.857 145 E HN 0.507 nan 8.360 nan 0.000 0.505 146 G N 1.032 109.670 108.800 -0.271 0.000 2.342 146 G HA2 0.427 4.387 3.960 -0.000 0.000 0.297 146 G HA3 0.427 4.387 3.960 -0.000 0.000 0.297 146 G C -1.623 172.987 174.900 -0.483 0.000 1.313 146 G CA -0.872 43.643 45.100 -0.975 0.000 0.830 146 G HN 0.102 nan 8.290 nan 0.000 0.506 147 I N -2.715 117.605 120.570 -0.415 0.000 2.934 147 I HA 0.956 5.126 4.170 -0.000 0.000 0.306 147 I C -0.090 176.010 176.117 -0.028 0.000 1.110 147 I CA -1.362 59.880 61.300 -0.098 0.000 1.019 147 I CB 2.122 40.121 38.000 -0.001 0.000 1.227 147 I HN 1.109 nan 8.210 nan 0.000 0.434 148 A N 2.764 125.574 122.820 -0.017 0.000 2.485 148 A HA 0.881 5.201 4.320 -0.000 0.000 0.292 148 A C -1.441 176.095 177.584 -0.079 0.000 1.147 148 A CA -0.604 51.388 52.037 -0.074 0.000 0.750 148 A CB 1.802 20.819 19.000 0.029 0.000 1.331 148 A HN 1.012 nan 8.150 nan 0.000 0.419 149 C N -0.006 119.199 119.300 -0.158 0.000 2.891 149 C HA 0.745 5.205 4.460 -0.000 0.000 0.342 149 C C -0.924 174.055 174.990 -0.018 0.000 1.126 149 C CA -0.237 58.742 59.018 -0.065 0.000 1.322 149 C CB 0.945 28.641 27.740 -0.073 0.000 1.763 149 C HN 1.058 nan 8.230 nan 0.000 0.491 150 E N 2.285 122.521 120.200 0.059 0.000 2.207 150 E HA 0.840 5.190 4.350 -0.000 0.000 0.270 150 E C -0.697 175.881 176.600 -0.037 0.000 0.927 150 E CA -0.230 56.213 56.400 0.071 0.000 0.799 150 E CB 1.862 31.652 29.700 0.151 0.000 1.172 150 E HN 1.070 nan 8.360 nan 0.000 0.404 151 A N 2.238 124.964 122.820 -0.157 0.000 2.549 151 A HA 0.648 4.968 4.320 -0.000 0.000 0.297 151 A C -1.400 176.100 177.584 -0.140 0.000 1.061 151 A CA -0.588 51.380 52.037 -0.115 0.000 0.690 151 A CB 1.390 20.339 19.000 -0.084 0.000 1.287 151 A HN 0.639 nan 8.150 nan 0.000 0.402 152 V N -1.412 118.480 119.914 -0.037 0.000 2.709 152 V HA 0.990 5.110 4.120 -0.000 0.000 0.308 152 V C -0.156 175.943 176.094 0.008 0.000 1.062 152 V CA -0.248 62.058 62.300 0.010 0.000 0.901 152 V CB 1.046 32.901 31.823 0.055 0.000 1.003 152 V HN 2.190 nan 8.190 nan 0.000 0.425 153 A N 4.334 127.162 122.820 0.012 0.000 2.435 153 A HA 0.927 5.247 4.320 -0.000 0.000 0.304 153 A C -1.440 176.147 177.584 0.005 0.000 1.064 153 A CA -0.705 51.337 52.037 0.009 0.000 0.727 153 A CB 1.880 20.883 19.000 0.005 0.000 1.284 153 A HN 1.405 nan 8.150 nan 0.000 0.415 154 L N 2.613 123.842 121.223 0.010 0.000 2.343 154 L HA 0.601 4.941 4.340 -0.000 0.000 0.278 154 L C -0.930 175.948 176.870 0.013 0.000 0.996 154 L CA -0.235 54.609 54.840 0.008 0.000 0.831 154 L CB 0.846 42.917 42.059 0.020 0.000 1.232 154 L HN 0.683 nan 8.230 nan 0.000 0.413 155 L N 5.381 126.591 121.223 -0.022 0.000 2.375 155 L HA 0.613 4.953 4.340 -0.000 0.000 0.268 155 L C -0.446 176.482 176.870 0.097 0.000 1.058 155 L CA -0.690 54.147 54.840 -0.004 0.000 0.803 155 L CB 1.689 43.611 42.059 -0.227 0.000 1.212 155 L HN 0.525 nan 8.230 nan 0.000 0.451 156 I N 0.583 121.279 120.570 0.210 0.000 2.913 156 I HA 0.339 4.509 4.170 -0.000 0.000 0.302 156 I C -0.560 175.704 176.117 0.246 0.000 1.246 156 I CA -1.058 60.372 61.300 0.217 0.000 1.010 156 I CB 2.284 40.356 38.000 0.120 0.000 1.259 156 I HN 0.472 nan 8.210 nan 0.000 0.434 157 R N 2.555 123.131 120.500 0.125 0.000 2.623 157 R HA 0.133 4.473 4.340 -0.000 0.000 0.271 157 R C -0.037 176.260 176.300 -0.005 0.000 1.043 157 R CA -0.219 55.859 56.100 -0.036 0.000 1.083 157 R CB 0.305 30.551 30.300 -0.090 0.000 0.974 157 R HN 0.526 nan 8.270 nan 0.000 0.436 158 Q N 0.000 119.776 119.800 -0.039 0.000 2.315 158 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 158 Q CA 0.000 55.799 55.803 -0.006 0.000 1.022 158 Q CB 0.000 28.722 28.738 -0.027 0.000 1.108 158 Q HN 0.000 nan 8.270 nan 0.000 0.481