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 1i9e_1_A DATA FIRST_RESID 1 DATA SEQUENCE QSVTQPDARV TVSEGASLQL RcKYSYSATP YLFWYVQYPR QGLQLLLKYY DATA SEQUENCE SGDPVVQGVN GFEAEFSKSN SSFHLRKASV HWSDSAVYFc AVSGFASALT DATA SEQUENCE FGSGTKVIVL PYIQN 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 0.000 175.916 176.000 -0.141 0.000 1.003 1 Q CA 0.000 55.616 55.803 -0.311 0.000 1.022 1 Q CB 0.000 28.391 28.738 -0.578 0.000 1.108 2 S N 0.207 115.858 115.700 -0.081 0.000 2.542 2 S HA 0.706 5.176 4.470 -0.000 0.000 0.276 2 S C -1.717 172.916 174.600 0.056 0.000 1.148 2 S CA -0.367 57.832 58.200 -0.003 0.000 0.886 2 S CB 1.709 64.921 63.200 0.020 0.000 1.109 2 S HN 0.042 nan 8.310 nan 0.000 0.458 3 V N 3.176 123.121 119.914 0.052 0.000 2.841 3 V HA 0.720 4.840 4.120 -0.000 0.000 0.310 3 V C -0.593 175.551 176.094 0.084 0.000 1.090 3 V CA -0.496 61.852 62.300 0.081 0.000 0.930 3 V CB 2.412 34.256 31.823 0.035 0.000 1.014 3 V HN 0.955 nan 8.190 nan 0.000 0.425 4 T N 3.902 118.516 114.554 0.101 0.000 2.881 4 T HA 0.420 4.770 4.350 -0.000 0.000 0.291 4 T C -0.685 174.087 174.700 0.120 0.000 0.990 4 T CA -0.448 61.711 62.100 0.098 0.000 0.976 4 T CB 1.421 70.338 68.868 0.082 0.000 0.970 4 T HN 0.644 nan 8.240 nan 0.000 0.438 5 Q N 3.593 123.463 119.800 0.118 0.000 2.506 5 Q HA 0.227 4.567 4.340 -0.000 0.000 0.242 5 Q C -1.499 174.564 176.000 0.106 0.000 1.060 5 Q CA -2.132 53.753 55.803 0.138 0.000 0.826 5 Q CB 1.420 30.247 28.738 0.149 0.000 1.169 5 Q HN 0.427 nan 8.270 nan 0.000 0.521 6 P HA -0.121 nan 4.420 nan 0.000 0.225 6 P C -0.493 176.837 177.300 0.049 0.000 1.148 6 P CA 0.945 64.082 63.100 0.062 0.000 0.779 6 P CB 0.498 32.228 31.700 0.050 0.000 0.780 7 D N -0.418 120.013 120.400 0.053 0.000 2.278 7 D HA 0.350 4.990 4.640 -0.000 0.000 0.245 7 D C 0.682 177.008 176.300 0.043 0.000 1.052 7 D CA -0.506 53.516 54.000 0.037 0.000 0.834 7 D CB 2.357 43.170 40.800 0.021 0.000 1.194 7 D HN -0.087 nan 8.370 nan 0.000 0.481 8 A N 2.858 125.699 122.820 0.034 0.000 1.984 8 A HA 0.028 4.348 4.320 -0.000 0.000 0.214 8 A C 1.079 178.677 177.584 0.023 0.000 1.173 8 A CA 0.721 52.776 52.037 0.031 0.000 0.673 8 A CB 0.419 19.438 19.000 0.032 0.000 0.830 8 A HN 0.426 nan 8.150 nan 0.000 0.453 9 R N -0.877 119.636 120.500 0.021 0.000 2.725 9 R HA 0.594 4.934 4.340 -0.000 0.000 0.277 9 R C -2.335 173.972 176.300 0.012 0.000 0.987 9 R CA -0.295 55.816 56.100 0.019 0.000 0.901 9 R CB 2.236 32.548 30.300 0.021 0.000 1.207 9 R HN 0.042 nan 8.270 nan 0.000 0.463 10 V N 2.167 122.087 119.914 0.011 0.000 2.623 10 V HA 0.387 4.507 4.120 -0.000 0.000 0.304 10 V C -0.650 175.451 176.094 0.011 0.000 1.054 10 V CA -0.682 61.618 62.300 -0.000 0.000 0.882 10 V CB 2.335 34.143 31.823 -0.025 0.000 1.002 10 V HN 0.805 nan 8.190 nan 0.000 0.424 11 T N 4.041 118.601 114.554 0.011 0.000 2.797 11 T HA 0.746 5.096 4.350 -0.000 0.000 0.279 11 T C -0.861 173.847 174.700 0.015 0.000 0.991 11 T CA -0.468 61.644 62.100 0.021 0.000 0.979 11 T CB 1.696 70.576 68.868 0.022 0.000 0.943 11 T HN 0.583 nan 8.240 nan 0.000 0.444 12 V N 2.348 122.276 119.914 0.024 0.000 3.077 12 V HA 0.564 4.684 4.120 -0.000 0.000 0.299 12 V C -0.789 175.326 176.094 0.036 0.000 1.276 12 V CA -0.606 61.705 62.300 0.019 0.000 0.993 12 V CB 2.650 34.474 31.823 0.003 0.000 1.076 12 V HN 0.895 nan 8.190 nan 0.000 0.434 13 S N 3.446 119.166 115.700 0.032 0.000 2.586 13 S HA 0.340 4.810 4.470 -0.000 0.000 0.274 13 S C -0.202 174.428 174.600 0.050 0.000 1.281 13 S CA -0.195 58.035 58.200 0.051 0.000 1.035 13 S CB 1.111 64.343 63.200 0.053 0.000 0.962 13 S HN 0.884 nan 8.310 nan 0.000 0.512 14 E N 0.793 121.040 120.200 0.080 0.000 2.558 14 E HA 0.244 4.594 4.350 -0.000 0.000 0.255 14 E C 1.141 177.747 176.600 0.009 0.000 0.968 14 E CA 0.858 57.300 56.400 0.070 0.000 0.939 14 E CB -0.164 29.611 29.700 0.126 0.000 0.921 14 E HN 0.876 nan 8.360 nan 0.000 0.477 15 G N 2.430 111.219 108.800 -0.019 0.000 2.259 15 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 15 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 15 G C 0.236 175.101 174.900 -0.059 0.000 1.001 15 G CA -0.053 45.008 45.100 -0.065 0.000 0.627 15 G HN 0.894 nan 8.290 nan 0.000 0.501 16 A N 0.421 123.217 122.820 -0.041 0.000 2.257 16 A HA 0.847 5.167 4.320 -0.000 0.000 0.289 16 A C 0.859 178.407 177.584 -0.060 0.000 1.095 16 A CA 0.862 52.873 52.037 -0.044 0.000 0.836 16 A CB 0.708 19.691 19.000 -0.028 0.000 1.111 16 A HN 0.959 nan 8.150 nan 0.000 0.497 17 S N -1.216 114.444 115.700 -0.066 0.000 2.624 17 S HA 0.517 4.987 4.470 -0.000 0.000 0.263 17 S C -0.494 174.055 174.600 -0.085 0.000 1.287 17 S CA -0.056 58.093 58.200 -0.085 0.000 0.990 17 S CB 0.722 63.877 63.200 -0.075 0.000 0.950 17 S HN 0.890 nan 8.310 nan 0.000 0.561 18 L N 1.537 122.695 121.223 -0.109 0.000 2.472 18 L HA 0.521 4.861 4.340 -0.000 0.000 0.260 18 L C -1.282 175.513 176.870 -0.126 0.000 0.963 18 L CA -0.132 54.642 54.840 -0.111 0.000 0.829 18 L CB 1.998 43.986 42.059 -0.119 0.000 1.348 18 L HN 0.678 nan 8.230 nan 0.000 0.408 19 Q N 4.650 124.374 119.800 -0.127 0.000 2.274 19 Q HA 0.544 4.883 4.340 -0.000 0.000 0.268 19 Q C -2.089 173.816 176.000 -0.158 0.000 1.015 19 Q CA -0.594 55.126 55.803 -0.138 0.000 0.775 19 Q CB 1.726 30.396 28.738 -0.113 0.000 1.256 19 Q HN 0.798 nan 8.270 nan 0.000 0.442 20 L N 4.518 125.617 121.223 -0.206 0.000 2.280 20 L HA 0.553 4.893 4.340 -0.000 0.000 0.287 20 L C 0.063 176.965 176.870 0.053 0.000 1.023 20 L CA -0.690 54.069 54.840 -0.135 0.000 0.819 20 L CB 1.139 43.011 42.059 -0.311 0.000 1.212 20 L HN 0.468 nan 8.230 nan 0.000 0.420 21 R N 1.972 122.498 120.500 0.044 0.000 2.491 21 R HA 0.339 4.679 4.340 -0.000 0.000 0.283 21 R C -0.607 175.925 176.300 0.387 0.000 1.072 21 R CA -0.251 55.874 56.100 0.041 0.000 1.048 21 R CB 1.331 31.530 30.300 -0.167 0.000 0.983 21 R HN 0.562 nan 8.270 nan 0.000 0.450 22 c N 3.398 122.366 118.600 0.613 0.000 2.551 22 c HA 0.425 4.995 4.570 -0.000 0.000 0.332 22 c C -0.948 173.388 174.090 0.409 0.000 1.139 22 c CA -0.740 55.862 56.329 0.455 0.000 1.328 22 c CB 0.939 43.685 42.510 0.393 0.000 1.903 22 c HN 0.816 nan 8.230 nan 0.000 0.459 23 K N 3.890 124.447 120.400 0.262 0.000 2.259 23 K HA 0.676 4.996 4.320 -0.000 0.000 0.249 23 K C -1.373 175.329 176.600 0.170 0.000 0.942 23 K CA -0.412 55.975 56.287 0.168 0.000 0.816 23 K CB 2.139 34.697 32.500 0.096 0.000 1.155 23 K HN 0.741 nan 8.250 nan 0.000 0.428 24 Y N -2.236 118.120 120.300 0.093 0.000 2.602 24 Y HA 0.685 5.235 4.550 -0.000 0.000 0.342 24 Y C -0.796 175.149 175.900 0.075 0.000 1.029 24 Y CA -1.115 57.024 58.100 0.065 0.000 1.080 24 Y CB 1.817 40.310 38.460 0.054 0.000 1.284 24 Y HN 0.311 nan 8.280 nan 0.000 0.485 25 S N 2.382 118.269 115.700 0.311 0.000 2.594 25 S HA 0.626 5.096 4.470 -0.000 0.000 0.296 25 S C -1.808 173.022 174.600 0.385 0.000 1.124 25 S CA -0.619 57.718 58.200 0.229 0.000 1.011 25 S CB 0.525 63.789 63.200 0.107 0.000 1.016 25 S HN 0.791 nan 8.310 nan 0.000 0.485 26 Y N 0.672 121.113 120.300 0.236 0.000 2.851 26 Y HA 0.281 4.831 4.550 -0.000 0.000 0.359 26 Y C 0.319 176.309 175.900 0.150 0.000 1.231 26 Y CA -0.561 57.641 58.100 0.170 0.000 1.106 26 Y CB 0.596 39.145 38.460 0.149 0.000 1.409 26 Y HN 0.672 nan 8.280 nan 0.000 0.454 27 S N 0.272 116.022 115.700 0.083 0.000 2.727 27 S HA 0.474 4.944 4.470 -0.000 0.000 0.249 27 S C 0.504 174.943 174.600 -0.268 0.000 1.079 27 S CA 0.353 58.525 58.200 -0.047 0.000 0.912 27 S CB 0.482 63.686 63.200 0.007 0.000 0.861 27 S HN 0.730 nan 8.310 nan 0.000 0.484 28 A N 2.394 124.755 122.820 -0.765 0.000 2.645 28 A HA 0.611 4.931 4.320 -0.000 0.000 0.245 28 A C 0.319 177.579 177.584 -0.540 0.000 1.758 28 A CA 0.066 51.696 52.037 -0.679 0.000 0.850 28 A CB -0.853 17.658 19.000 -0.815 0.000 1.656 28 A HN 0.385 nan 8.150 nan 0.000 0.641 29 T N 2.535 116.845 114.554 -0.407 0.000 2.729 29 T HA 0.500 4.850 4.350 -0.000 0.000 0.296 29 T C -2.513 172.036 174.700 -0.252 0.000 0.928 29 T CA -0.805 61.165 62.100 -0.216 0.000 1.045 29 T CB 0.565 69.360 68.868 -0.122 0.000 0.902 29 T HN 0.486 nan 8.240 nan 0.000 0.500 30 P HA 0.324 nan 4.420 nan 0.000 0.288 30 P C -1.333 175.824 177.300 -0.238 0.000 1.267 30 P CA -0.768 62.230 63.100 -0.170 0.000 0.815 30 P CB 0.777 32.235 31.700 -0.404 0.000 0.989 31 Y N 1.756 121.898 120.300 -0.263 0.000 2.341 31 Y HA 0.432 4.982 4.550 -0.000 0.000 0.340 31 Y C 0.637 176.075 175.900 -0.771 0.000 0.997 31 Y CA -0.896 56.880 58.100 -0.540 0.000 1.149 31 Y CB 0.711 38.996 38.460 -0.291 0.000 1.171 31 Y HN 0.164 nan 8.280 nan 0.000 0.494 32 L N 4.349 124.949 121.223 -1.037 0.000 2.342 32 L HA 0.693 5.033 4.340 -0.000 0.000 0.271 32 L C -1.120 174.978 176.870 -1.286 0.000 1.008 32 L CA -0.662 53.492 54.840 -1.143 0.000 0.818 32 L CB 1.558 42.595 42.059 -1.703 0.000 1.296 32 L HN 0.365 nan 8.230 nan 0.000 0.427 33 F N -0.562 119.208 119.950 -0.300 0.000 2.626 33 F HA 0.470 4.997 4.527 -0.000 0.000 0.311 33 F C -1.105 174.720 175.800 0.042 0.000 1.088 33 F CA -0.856 57.112 58.000 -0.053 0.000 0.949 33 F CB 1.436 40.333 39.000 -0.171 0.000 1.322 33 F HN 0.256 nan 8.300 nan 0.000 0.461 34 W N 1.238 122.723 121.300 0.308 0.000 2.656 34 W HA 0.670 5.330 4.660 -0.000 0.000 0.327 34 W C -1.509 175.037 176.519 0.044 0.000 1.041 34 W CA -0.574 56.917 57.345 0.244 0.000 1.229 34 W CB 1.595 31.154 29.460 0.166 0.000 1.397 34 W HN 0.298 nan 8.180 nan 0.000 0.479 35 Y N 2.045 122.630 120.300 0.475 0.000 2.485 35 Y HA 0.656 5.206 4.550 -0.000 0.000 0.345 35 Y C -0.363 175.661 175.900 0.206 0.000 0.998 35 Y CA -1.254 57.036 58.100 0.317 0.000 1.059 35 Y CB 1.983 40.654 38.460 0.353 0.000 1.234 35 Y HN 0.102 nan 8.280 nan 0.000 0.461 36 V N 3.133 123.111 119.914 0.106 0.000 2.604 36 V HA 0.518 4.638 4.120 -0.000 0.000 0.305 36 V C -1.328 174.603 176.094 -0.273 0.000 1.043 36 V CA -0.540 61.547 62.300 -0.355 0.000 0.888 36 V CB 1.901 33.249 31.823 -0.792 0.000 0.995 36 V HN 0.875 nan 8.190 nan 0.000 0.429 37 Q N 4.977 124.591 119.800 -0.310 0.000 2.381 37 Q HA 0.465 4.805 4.340 -0.000 0.000 0.263 37 Q C -1.823 174.015 176.000 -0.270 0.000 1.030 37 Q CA -0.482 55.227 55.803 -0.156 0.000 0.772 37 Q CB 1.087 29.880 28.738 0.092 0.000 1.232 37 Q HN 0.766 nan 8.270 nan 0.000 0.476 38 Y N 3.529 123.816 120.300 -0.022 0.000 2.300 38 Y HA 0.344 4.894 4.550 -0.000 0.000 0.328 38 Y C -1.788 174.124 175.900 0.020 0.000 1.270 38 Y CA -2.264 55.832 58.100 -0.007 0.000 1.352 38 Y CB 0.158 38.616 38.460 -0.002 0.000 1.286 38 Y HN 0.605 nan 8.280 nan 0.000 0.536 39 P HA -0.009 nan 4.420 nan 0.000 0.264 39 P C -0.468 176.900 177.300 0.113 0.000 1.183 39 P CA 0.254 63.434 63.100 0.133 0.000 0.763 39 P CB 0.240 32.019 31.700 0.131 0.000 0.807 40 R N 1.290 121.838 120.500 0.079 0.000 3.416 40 R HA -0.246 4.094 4.340 -0.000 0.000 0.263 40 R C -0.780 175.559 176.300 0.065 0.000 1.053 40 R CA 1.047 57.183 56.100 0.061 0.000 0.705 40 R CB -2.771 27.561 30.300 0.053 0.000 1.124 40 R HN 0.667 nan 8.270 nan 0.000 0.444 41 Q N -0.938 118.907 119.800 0.075 0.000 2.575 41 Q HA 0.625 4.965 4.340 -0.000 0.000 0.290 41 Q C -0.151 175.880 176.000 0.051 0.000 0.963 41 Q CA -0.894 54.952 55.803 0.071 0.000 0.783 41 Q CB 1.423 30.226 28.738 0.108 0.000 1.467 41 Q HN 0.199 nan 8.270 nan 0.000 0.402 42 G N 0.453 109.274 108.800 0.035 0.000 2.621 42 G HA2 0.427 4.387 3.960 -0.000 0.000 0.271 42 G HA3 0.427 4.387 3.960 -0.000 0.000 0.271 42 G C -0.194 174.717 174.900 0.018 0.000 1.236 42 G CA -0.899 44.203 45.100 0.003 0.000 0.958 42 G HN 0.461 nan 8.290 nan 0.000 0.512 43 L N -0.077 121.129 121.223 -0.028 0.000 2.506 43 L HA 0.145 4.485 4.340 -0.000 0.000 0.281 43 L C 0.462 177.407 176.870 0.125 0.000 1.228 43 L CA 0.550 55.400 54.840 0.016 0.000 0.850 43 L CB 0.478 42.465 42.059 -0.119 0.000 1.110 43 L HN 0.550 nan 8.230 nan 0.000 0.496 44 Q N 2.042 121.966 119.800 0.207 0.000 2.397 44 Q HA 0.436 4.776 4.340 -0.000 0.000 0.275 44 Q C -1.176 174.998 176.000 0.291 0.000 1.090 44 Q CA -0.993 54.950 55.803 0.232 0.000 0.809 44 Q CB 2.917 31.755 28.738 0.166 0.000 1.362 44 Q HN 0.365 nan 8.270 nan 0.000 0.431 45 L N 1.997 123.324 121.223 0.174 0.000 2.416 45 L HA 0.104 4.444 4.340 -0.000 0.000 0.272 45 L C -0.263 176.588 176.870 -0.031 0.000 1.161 45 L CA 0.270 55.017 54.840 -0.155 0.000 0.845 45 L CB 0.633 42.604 42.059 -0.147 0.000 1.119 45 L HN 0.807 nan 8.230 nan 0.000 0.464 46 L N 5.308 126.508 121.223 -0.038 0.000 2.433 46 L HA 0.453 4.792 4.340 -0.000 0.000 0.200 46 L C -0.479 176.446 176.870 0.093 0.000 1.059 46 L CA 0.754 55.622 54.840 0.047 0.000 0.835 46 L CB 0.293 42.373 42.059 0.035 0.000 1.076 46 L HN 0.665 nan 8.230 nan 0.000 0.481 47 L N -2.535 118.771 121.223 0.139 0.000 2.720 47 L HA 0.631 4.971 4.340 -0.000 0.000 0.261 47 L C -1.429 175.568 176.870 0.212 0.000 1.046 47 L CA -1.049 53.898 54.840 0.178 0.000 0.886 47 L CB 1.421 43.597 42.059 0.195 0.000 1.493 47 L HN 0.115 nan 8.230 nan 0.000 0.407 48 K N -0.351 120.144 120.400 0.158 0.000 2.551 48 K HA 0.678 4.998 4.320 -0.000 0.000 0.269 48 K C -2.135 174.399 176.600 -0.110 0.000 0.949 48 K CA -0.816 55.429 56.287 -0.070 0.000 0.849 48 K CB 2.413 34.876 32.500 -0.063 0.000 1.411 48 K HN 0.728 nan 8.250 nan 0.000 0.432 49 Y N 1.811 121.736 120.300 -0.625 0.000 2.346 49 Y HA 0.366 4.916 4.550 -0.000 0.000 0.332 49 Y C -1.062 174.367 175.900 -0.785 0.000 0.985 49 Y CA -0.545 57.263 58.100 -0.487 0.000 1.112 49 Y CB 1.307 39.540 38.460 -0.377 0.000 1.170 49 Y HN 0.735 nan 8.280 nan 0.000 0.447 50 Y N 2.278 121.931 120.300 -1.077 0.000 2.664 50 Y HA 0.309 4.859 4.550 -0.000 0.000 0.278 50 Y C 0.828 176.113 175.900 -1.024 0.000 1.130 50 Y CA 0.762 58.296 58.100 -0.942 0.000 1.260 50 Y CB 0.753 38.783 38.460 -0.716 0.000 1.369 50 Y HN 0.599 nan 8.280 nan 0.000 0.499 51 S N -1.983 113.172 115.700 -0.909 0.000 2.683 51 S HA 0.639 5.109 4.470 -0.000 0.000 0.269 51 S C 0.200 174.664 174.600 -0.226 0.000 1.165 51 S CA -0.472 57.414 58.200 -0.523 0.000 0.840 51 S CB 1.259 64.343 63.200 -0.194 0.000 1.169 51 S HN 0.958 nan 8.310 nan 0.000 0.490 52 G N 1.302 110.118 108.800 0.027 0.000 2.528 52 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.262 52 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.262 52 G C -0.457 174.608 174.900 0.275 0.000 1.200 52 G CA 0.546 45.721 45.100 0.124 0.000 0.951 52 G HN 1.429 nan 8.290 nan 0.000 0.566 53 D N 2.264 122.798 120.400 0.223 0.000 2.487 53 D HA 0.336 4.976 4.640 -0.000 0.000 0.243 53 D C 0.079 176.582 176.300 0.338 0.000 1.154 53 D CA -0.597 53.539 54.000 0.226 0.000 0.876 53 D CB 1.040 41.929 40.800 0.149 0.000 1.161 53 D HN 0.168 nan 8.370 nan 0.000 0.478 54 P HA -0.060 nan 4.420 nan 0.000 0.225 54 P C -0.013 177.368 177.300 0.135 0.000 1.156 54 P CA 0.176 63.373 63.100 0.163 0.000 0.787 54 P CB 0.312 32.076 31.700 0.108 0.000 0.802 55 V N 1.658 121.651 119.914 0.132 0.000 2.406 55 V HA 0.173 4.293 4.120 -0.000 0.000 0.272 55 V C 0.358 176.533 176.094 0.136 0.000 1.043 55 V CA -0.364 61.996 62.300 0.099 0.000 0.915 55 V CB 1.678 33.536 31.823 0.059 0.000 0.988 55 V HN -0.207 nan 8.190 nan 0.000 0.466 56 V N 5.549 125.545 119.914 0.137 0.000 2.604 56 V HA 0.451 4.571 4.120 -0.000 0.000 0.305 56 V C -0.373 175.783 176.094 0.102 0.000 1.043 56 V CA -0.747 61.648 62.300 0.158 0.000 0.888 56 V CB 2.047 34.020 31.823 0.249 0.000 0.995 56 V HN 0.913 nan 8.190 nan 0.000 0.429 57 Q N 2.464 122.321 119.800 0.095 0.000 2.322 57 Q HA 0.664 5.004 4.340 -0.000 0.000 0.265 57 Q C 0.195 176.252 176.000 0.095 0.000 0.985 57 Q CA -0.410 55.439 55.803 0.076 0.000 0.849 57 Q CB 2.429 31.200 28.738 0.055 0.000 1.274 57 Q HN 0.906 nan 8.270 nan 0.000 0.449 58 G N 0.647 109.516 108.800 0.115 0.000 2.753 58 G HA2 0.554 4.514 3.960 -0.000 0.000 0.285 58 G HA3 0.554 4.514 3.960 -0.000 0.000 0.285 58 G C -0.071 174.913 174.900 0.139 0.000 1.344 58 G CA -0.711 44.469 45.100 0.132 0.000 1.050 58 G HN 0.517 nan 8.290 nan 0.000 0.532 59 V N -1.831 118.170 119.914 0.145 0.000 3.139 59 V HA 0.195 4.315 4.120 -0.000 0.000 0.307 59 V C 0.609 176.826 176.094 0.205 0.000 1.095 59 V CA 0.209 62.593 62.300 0.140 0.000 1.160 59 V CB -0.144 31.757 31.823 0.129 0.000 1.003 59 V HN 0.963 nan 8.190 nan 0.000 0.489 60 N N 2.102 120.875 118.700 0.122 0.000 2.727 60 N HA -0.155 4.585 4.740 -0.000 0.000 0.249 60 N C 0.940 176.438 175.510 -0.020 0.000 1.048 60 N CA 0.686 53.783 53.050 0.080 0.000 0.714 60 N CB -1.451 37.135 38.487 0.165 0.000 0.959 60 N HN 1.916 nan 8.380 nan 0.000 0.544 61 G N -1.849 106.921 108.800 -0.050 0.000 2.162 61 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.260 61 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.260 61 G C 0.056 174.805 174.900 -0.250 0.000 0.976 61 G CA 0.177 45.177 45.100 -0.167 0.000 0.655 61 G HN 0.411 nan 8.290 nan 0.000 0.533 62 F N 1.175 121.102 119.950 -0.038 0.000 2.396 62 F HA 0.637 5.164 4.527 -0.000 0.000 0.343 62 F C 0.838 176.588 175.800 -0.084 0.000 1.104 62 F CA -0.188 57.766 58.000 -0.077 0.000 1.161 62 F CB 1.158 40.124 39.000 -0.057 0.000 1.146 62 F HN 0.101 nan 8.300 nan 0.000 0.522 63 E N 1.266 121.500 120.200 0.057 0.000 2.317 63 E HA 0.814 5.164 4.350 -0.000 0.000 0.270 63 E C -1.500 175.033 176.600 -0.110 0.000 0.885 63 E CA -1.116 55.273 56.400 -0.018 0.000 0.760 63 E CB 2.402 32.077 29.700 -0.042 0.000 1.227 63 E HN 0.643 nan 8.360 nan 0.000 0.434 64 A N 2.506 125.246 122.820 -0.134 0.000 2.520 64 A HA 0.485 4.805 4.320 -0.000 0.000 0.298 64 A C -1.365 176.113 177.584 -0.176 0.000 1.051 64 A CA -0.594 51.262 52.037 -0.302 0.000 0.690 64 A CB 1.774 20.354 19.000 -0.699 0.000 1.281 64 A HN 0.598 nan 8.150 nan 0.000 0.402 65 E N 1.348 121.460 120.200 -0.146 0.000 2.176 65 E HA 0.523 4.873 4.350 -0.000 0.000 0.267 65 E C -1.544 175.154 176.600 0.164 0.000 0.893 65 E CA -0.602 55.804 56.400 0.010 0.000 0.761 65 E CB 1.102 30.793 29.700 -0.016 0.000 1.133 65 E HN 0.564 nan 8.360 nan 0.000 0.409 66 F N 3.877 123.846 119.950 0.033 0.000 2.420 66 F HA 0.356 4.883 4.527 -0.000 0.000 0.352 66 F C -0.591 175.180 175.800 -0.049 0.000 1.108 66 F CA -0.447 57.543 58.000 -0.017 0.000 1.162 66 F CB 1.379 39.984 39.000 -0.657 0.000 1.118 66 F HN 0.223 nan 8.300 nan 0.000 0.510 67 S N 6.727 122.123 115.700 -0.507 0.000 2.669 67 S HA 0.223 4.693 4.470 -0.000 0.000 0.315 67 S C 0.853 175.060 174.600 -0.654 0.000 1.106 67 S CA -0.784 57.062 58.200 -0.590 0.000 1.107 67 S CB 0.728 63.764 63.200 -0.274 0.000 0.990 67 S HN 0.969 nan 8.310 nan 0.000 0.471 68 K N 3.038 122.921 120.400 -0.861 0.000 2.097 68 K HA -0.085 4.235 4.320 -0.000 0.000 0.205 68 K C 1.987 178.489 176.600 -0.164 0.000 1.050 68 K CA 1.955 58.032 56.287 -0.351 0.000 0.938 68 K CB -0.266 32.123 32.500 -0.184 0.000 0.718 68 K HN 0.703 nan 8.250 nan 0.000 0.442 69 S N 0.485 116.077 115.700 -0.181 0.000 2.368 69 S HA -0.074 4.396 4.470 -0.000 0.000 0.224 69 S C 1.467 176.001 174.600 -0.111 0.000 1.029 69 S CA 1.169 59.301 58.200 -0.113 0.000 0.988 69 S CB -0.310 62.831 63.200 -0.100 0.000 0.838 69 S HN 0.320 nan 8.310 nan 0.000 0.462 70 N N 1.747 120.365 118.700 -0.137 0.000 2.353 70 N HA 0.115 4.855 4.740 -0.000 0.000 0.185 70 N C 0.252 175.664 175.510 -0.164 0.000 1.098 70 N CA 0.840 53.819 53.050 -0.118 0.000 0.872 70 N CB 0.166 38.590 38.487 -0.104 0.000 0.970 70 N HN 0.663 nan 8.380 nan 0.000 0.467 71 S N -0.888 114.685 115.700 -0.213 0.000 3.477 71 S HA -0.215 4.255 4.470 -0.000 0.000 0.371 71 S C 0.170 174.555 174.600 -0.358 0.000 0.965 71 S CA 0.423 58.371 58.200 -0.420 0.000 1.239 71 S CB -2.528 60.306 63.200 -0.610 0.000 0.918 71 S HN 0.418 nan 8.310 nan 0.000 0.498 72 S N -0.406 115.242 115.700 -0.087 0.000 2.677 72 S HA 0.875 5.345 4.470 -0.000 0.000 0.304 72 S C -0.766 173.969 174.600 0.227 0.000 1.108 72 S CA -0.902 57.263 58.200 -0.057 0.000 0.944 72 S CB 1.734 64.606 63.200 -0.546 0.000 1.127 72 S HN 1.145 nan 8.310 nan 0.000 0.511 73 F N 1.614 121.590 119.950 0.044 0.000 2.599 73 F HA 0.323 4.850 4.527 -0.000 0.000 0.367 73 F C -0.574 175.509 175.800 0.472 0.000 1.517 73 F CA -0.548 57.588 58.000 0.226 0.000 1.090 73 F CB -0.005 39.149 39.000 0.256 0.000 1.758 73 F HN 0.674 nan 8.300 nan 0.000 0.550 74 H N 1.879 121.083 119.070 0.223 0.000 2.848 74 H HA 0.266 4.822 4.556 -0.000 0.000 0.341 74 H C -0.231 175.044 175.328 -0.088 0.000 1.060 74 H CA 0.031 56.165 56.048 0.142 0.000 1.444 74 H CB 1.282 31.081 29.762 0.062 0.000 1.446 74 H HN 0.415 nan 8.280 nan 0.000 0.583 75 L N 3.959 125.090 121.223 -0.153 0.000 2.307 75 L HA 0.418 4.758 4.340 -0.000 0.000 0.282 75 L C -0.168 176.524 176.870 -0.296 0.000 1.051 75 L CA -0.193 54.312 54.840 -0.558 0.000 0.804 75 L CB 0.555 41.700 42.059 -1.525 0.000 1.197 75 L HN 0.629 nan 8.230 nan 0.000 0.431 76 R N 3.561 123.951 120.500 -0.183 0.000 2.836 76 R HA 0.676 5.016 4.340 -0.000 0.000 0.269 76 R C -1.491 174.716 176.300 -0.155 0.000 1.010 76 R CA -1.174 54.846 56.100 -0.135 0.000 0.930 76 R CB 2.116 32.353 30.300 -0.104 0.000 1.218 76 R HN 0.491 nan 8.270 nan 0.000 0.473 77 K N -0.026 120.233 120.400 -0.234 0.000 2.550 77 K HA 0.417 4.737 4.320 -0.000 0.000 0.252 77 K C -0.247 176.204 176.600 -0.248 0.000 0.943 77 K CA -0.316 55.745 56.287 -0.377 0.000 0.806 77 K CB 1.923 33.949 32.500 -0.789 0.000 1.289 77 K HN 0.672 nan 8.250 nan 0.000 0.435 78 A N 2.122 124.820 122.820 -0.203 0.000 1.930 78 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 78 A C 0.696 178.203 177.584 -0.128 0.000 1.175 78 A CA 1.655 53.609 52.037 -0.139 0.000 0.627 78 A CB -0.099 18.834 19.000 -0.112 0.000 0.815 78 A HN 0.493 nan 8.150 nan 0.000 0.443 79 S N -0.275 115.335 115.700 -0.149 0.000 2.673 79 S HA 0.442 4.912 4.470 -0.000 0.000 0.256 79 S C -0.523 174.014 174.600 -0.105 0.000 1.141 79 S CA -0.224 57.912 58.200 -0.107 0.000 1.109 79 S CB 0.487 63.636 63.200 -0.085 0.000 1.101 79 S HN 1.099 nan 8.310 nan 0.000 0.471 80 V N 3.289 123.151 119.914 -0.086 0.000 2.811 80 V HA 0.501 4.621 4.120 -0.000 0.000 0.302 80 V C 0.422 176.546 176.094 0.051 0.000 1.063 80 V CA -0.200 62.072 62.300 -0.046 0.000 1.088 80 V CB 0.648 32.465 31.823 -0.011 0.000 0.982 80 V HN 0.944 nan 8.190 nan 0.000 0.485 81 H N 5.050 124.103 119.070 -0.028 0.000 2.525 81 H HA 0.229 4.785 4.556 -0.000 0.000 0.340 81 H C 0.761 176.125 175.328 0.060 0.000 1.168 81 H CA -0.262 55.777 56.048 -0.015 0.000 1.247 81 H CB 1.652 31.339 29.762 -0.125 0.000 1.568 81 H HN 1.036 nan 8.280 nan 0.000 0.536 82 W N 2.664 123.721 121.300 -0.404 0.000 2.402 82 W HA -0.122 4.538 4.660 -0.000 0.000 0.286 82 W C 1.104 177.645 176.519 0.036 0.000 1.221 82 W CA 1.037 58.288 57.345 -0.157 0.000 1.257 82 W CB -0.950 28.384 29.460 -0.210 0.000 1.120 82 W HN 0.461 nan 8.180 nan 0.000 0.551 83 S N 0.223 115.633 115.700 -0.484 0.000 2.603 83 S HA -0.126 4.344 4.470 -0.000 0.000 0.229 83 S C 0.916 175.582 174.600 0.109 0.000 0.972 83 S CA 1.006 59.013 58.200 -0.322 0.000 0.935 83 S CB -0.594 62.248 63.200 -0.597 0.000 0.769 83 S HN 0.049 nan 8.310 nan 0.000 0.536 84 D N 1.934 122.473 120.400 0.232 0.000 2.363 84 D HA 0.123 4.763 4.640 -0.000 0.000 0.226 84 D C -0.038 176.512 176.300 0.417 0.000 1.020 84 D CA 0.239 54.483 54.000 0.407 0.000 0.892 84 D CB -0.030 41.016 40.800 0.411 0.000 0.900 84 D HN 0.332 nan 8.370 nan 0.000 0.531 85 S N 0.559 116.454 115.700 0.325 0.000 2.525 85 S HA 0.423 4.893 4.470 -0.000 0.000 0.285 85 S C 0.375 175.133 174.600 0.262 0.000 1.283 85 S CA -0.104 58.264 58.200 0.280 0.000 1.072 85 S CB 0.935 64.278 63.200 0.238 0.000 0.867 85 S HN 0.371 nan 8.310 nan 0.000 0.492 86 A N 3.119 126.064 122.820 0.209 0.000 2.361 86 A HA 0.562 4.882 4.320 -0.000 0.000 0.297 86 A C -1.630 175.955 177.584 0.002 0.000 1.036 86 A CA -0.757 51.282 52.037 0.003 0.000 0.589 86 A CB 0.521 19.285 19.000 -0.393 0.000 1.418 86 A HN 0.552 nan 8.150 nan 0.000 0.539 87 V N 0.875 120.675 119.914 -0.190 0.000 2.398 87 V HA 0.544 4.664 4.120 -0.000 0.000 0.286 87 V C -1.369 174.478 176.094 -0.413 0.000 1.026 87 V CA -0.254 61.921 62.300 -0.208 0.000 0.868 87 V CB 0.849 32.537 31.823 -0.224 0.000 0.982 87 V HN 0.649 nan 8.190 nan 0.000 0.443 88 Y N 4.500 124.619 120.300 -0.301 0.000 2.331 88 Y HA 0.660 5.210 4.550 -0.000 0.000 0.338 88 Y C -0.336 175.525 175.900 -0.065 0.000 0.992 88 Y CA -0.868 57.196 58.100 -0.060 0.000 1.121 88 Y CB 1.358 39.840 38.460 0.037 0.000 1.184 88 Y HN 0.504 nan 8.280 nan 0.000 0.469 89 F N 1.998 122.233 119.950 0.476 0.000 2.482 89 F HA 0.462 4.989 4.527 -0.000 0.000 0.331 89 F C -0.003 175.888 175.800 0.153 0.000 1.115 89 F CA -0.938 57.266 58.000 0.339 0.000 0.955 89 F CB 1.109 40.320 39.000 0.351 0.000 1.136 89 F HN 0.419 nan 8.300 nan 0.000 0.452 90 c N 3.381 121.905 118.600 -0.127 0.000 2.401 90 c HA 0.920 5.490 4.570 -0.000 0.000 0.365 90 c C -0.003 173.995 174.090 -0.153 0.000 1.250 90 c CA -0.103 55.859 56.329 -0.610 0.000 2.131 90 c CB -0.701 41.350 42.510 -0.766 0.000 2.445 90 c HN 0.937 nan 8.230 nan 0.000 0.550 91 A N 4.319 127.037 122.820 -0.170 0.000 2.539 91 A HA 0.814 5.134 4.320 -0.000 0.000 0.296 91 A C -1.167 176.360 177.584 -0.095 0.000 1.073 91 A CA -0.453 51.424 52.037 -0.266 0.000 0.700 91 A CB 1.548 20.136 19.000 -0.687 0.000 1.296 91 A HN 1.370 nan 8.150 nan 0.000 0.405 92 V N 0.320 120.153 119.914 -0.136 0.000 2.914 92 V HA 0.929 5.049 4.120 -0.000 0.000 0.314 92 V C -0.090 175.967 176.094 -0.063 0.000 1.084 92 V CA 0.530 62.771 62.300 -0.098 0.000 0.963 92 V CB 2.184 33.908 31.823 -0.163 0.000 1.025 92 V HN 1.669 nan 8.190 nan 0.000 0.432 93 S N 2.479 118.177 115.700 -0.004 0.000 2.929 93 S HA 0.981 5.451 4.470 -0.000 0.000 0.311 93 S C -0.453 174.064 174.600 -0.139 0.000 1.213 93 S CA 0.120 58.321 58.200 0.002 0.000 0.908 93 S CB 1.356 64.723 63.200 0.278 0.000 1.287 93 S HN 2.052 nan 8.310 nan 0.000 0.594 94 G N -0.076 108.587 108.800 -0.229 0.000 2.349 94 G HA2 0.393 4.352 3.960 -0.000 0.000 0.294 94 G HA3 0.393 4.352 3.960 -0.000 0.000 0.294 94 G C -0.246 174.449 174.900 -0.341 0.000 1.380 94 G CA -0.046 44.732 45.100 -0.536 0.000 0.811 94 G HN 0.757 nan 8.290 nan 0.000 0.519 95 F N 1.164 120.882 119.950 -0.386 0.000 2.027 95 F HA 0.092 4.619 4.527 -0.000 0.000 0.297 95 F C 2.125 177.934 175.800 0.015 0.000 1.129 95 F CA 2.761 60.727 58.000 -0.057 0.000 1.195 95 F CB -0.169 38.817 39.000 -0.024 0.000 0.960 95 F HN 0.652 nan 8.300 nan 0.000 0.485 96 A N -0.132 122.519 122.820 -0.281 0.000 3.106 96 A HA 0.554 4.874 4.320 -0.000 0.000 0.306 96 A C 0.164 177.659 177.584 -0.147 0.000 1.192 96 A CA 0.330 52.155 52.037 -0.354 0.000 0.994 96 A CB -0.554 18.247 19.000 -0.332 0.000 1.107 96 A HN 0.265 nan 8.150 nan 0.000 0.585 97 S N -0.456 115.176 115.700 -0.113 0.000 2.599 97 S HA 0.797 5.267 4.470 -0.000 0.000 0.287 97 S C 0.017 174.561 174.600 -0.094 0.000 1.105 97 S CA 0.141 58.275 58.200 -0.109 0.000 0.899 97 S CB 1.539 64.643 63.200 -0.160 0.000 1.100 97 S HN 1.144 nan 8.310 nan 0.000 0.482 98 A N 1.936 124.695 122.820 -0.102 0.000 2.257 98 A HA 0.686 5.006 4.320 -0.000 0.000 0.289 98 A C -0.501 177.022 177.584 -0.102 0.000 1.095 98 A CA -0.558 51.429 52.037 -0.083 0.000 0.836 98 A CB 0.182 19.137 19.000 -0.074 0.000 1.111 98 A HN 0.834 nan 8.150 nan 0.000 0.497 99 L N 0.906 122.065 121.223 -0.107 0.000 2.360 99 L HA 0.429 4.769 4.340 -0.000 0.000 0.276 99 L C 0.082 176.831 176.870 -0.202 0.000 1.121 99 L CA 1.126 55.853 54.840 -0.189 0.000 0.845 99 L CB 0.499 42.411 42.059 -0.245 0.000 1.143 99 L HN 0.655 nan 8.230 nan 0.000 0.452 100 T N 5.491 119.890 114.554 -0.259 0.000 2.841 100 T HA 0.547 4.897 4.350 -0.000 0.000 0.283 100 T C -0.690 173.837 174.700 -0.288 0.000 1.000 100 T CA -0.120 61.874 62.100 -0.176 0.000 0.977 100 T CB 0.671 69.468 68.868 -0.118 0.000 0.979 100 T HN 0.222 nan 8.240 nan 0.000 0.446 101 F N 0.776 120.682 119.950 -0.074 0.000 2.470 101 F HA 0.676 5.203 4.527 -0.000 0.000 0.329 101 F C 1.113 176.923 175.800 0.017 0.000 1.072 101 F CA -0.520 57.452 58.000 -0.047 0.000 0.989 101 F CB 1.441 40.354 39.000 -0.145 0.000 1.193 101 F HN 0.677 nan 8.300 nan 0.000 0.481 102 G N -0.278 108.696 108.800 0.289 0.000 2.535 102 G HA2 0.356 4.316 3.960 -0.000 0.000 0.303 102 G HA3 0.356 4.316 3.960 -0.000 0.000 0.303 102 G C 0.445 175.546 174.900 0.334 0.000 1.237 102 G CA -0.238 45.000 45.100 0.231 0.000 0.986 102 G HN 0.685 nan 8.290 nan 0.000 0.494 103 S N -1.330 114.517 115.700 0.245 0.000 2.522 103 S HA 0.380 4.850 4.470 -0.000 0.000 0.227 103 S C 1.304 176.060 174.600 0.261 0.000 0.986 103 S CA 0.599 58.943 58.200 0.239 0.000 0.929 103 S CB -0.583 62.702 63.200 0.141 0.000 0.769 103 S HN 2.332 nan 8.310 nan 0.000 0.529 104 G N -0.380 108.524 108.800 0.174 0.000 2.730 104 G HA2 0.033 3.993 3.960 -0.000 0.000 0.686 104 G HA3 0.033 3.993 3.960 -0.000 0.000 0.686 104 G C -0.669 174.151 174.900 -0.134 0.000 1.343 104 G CA -0.507 44.424 45.100 -0.281 0.000 0.826 104 G HN 0.483 nan 8.290 nan 0.000 0.582 105 T N 1.222 115.687 114.554 -0.148 0.000 2.949 105 T HA 0.465 4.815 4.350 -0.000 0.000 0.300 105 T C 0.139 174.842 174.700 0.004 0.000 0.988 105 T CA -0.576 61.520 62.100 -0.008 0.000 0.993 105 T CB 1.427 70.344 68.868 0.082 0.000 0.984 105 T HN 0.741 nan 8.240 nan 0.000 0.442 106 K N 3.308 123.710 120.400 0.003 0.000 2.349 106 K HA 0.463 4.783 4.320 -0.000 0.000 0.288 106 K C -0.751 175.886 176.600 0.062 0.000 1.058 106 K CA -0.340 55.968 56.287 0.035 0.000 0.953 106 K CB 0.420 32.935 32.500 0.026 0.000 0.997 106 K HN 0.307 nan 8.250 nan 0.000 0.477 107 V N 7.132 127.115 119.914 0.114 0.000 2.357 107 V HA 0.329 4.449 4.120 -0.000 0.000 0.284 107 V C -0.102 176.062 176.094 0.117 0.000 1.018 107 V CA -0.723 61.633 62.300 0.094 0.000 0.841 107 V CB 1.137 33.012 31.823 0.087 0.000 0.991 107 V HN 0.683 nan 8.190 nan 0.000 0.437 108 I N 5.555 126.176 120.570 0.084 0.000 2.321 108 I HA 0.425 4.594 4.170 -0.000 0.000 0.291 108 I C -0.407 175.766 176.117 0.093 0.000 0.998 108 I CA -0.641 60.715 61.300 0.092 0.000 1.227 108 I CB 1.779 39.819 38.000 0.067 0.000 1.368 108 I HN 0.268 nan 8.210 nan 0.000 0.466 109 V N 7.329 127.318 119.914 0.126 0.000 2.398 109 V HA 0.325 4.445 4.120 -0.000 0.000 0.286 109 V C -0.026 176.140 176.094 0.119 0.000 1.026 109 V CA -0.707 61.669 62.300 0.126 0.000 0.868 109 V CB 1.603 33.526 31.823 0.167 0.000 0.982 109 V HN 0.385 nan 8.190 nan 0.000 0.443 110 L N 8.701 129.977 121.223 0.088 0.000 2.290 110 L HA 0.447 4.787 4.340 -0.000 0.000 0.284 110 L C -1.899 175.019 176.870 0.080 0.000 1.078 110 L CA -1.241 53.639 54.840 0.066 0.000 0.815 110 L CB 0.859 42.946 42.059 0.047 0.000 1.162 110 L HN 0.452 nan 8.230 nan 0.000 0.435 111 P HA 0.034 nan 4.420 nan 0.000 0.276 111 P C -1.390 175.933 177.300 0.038 0.000 1.244 111 P CA -0.374 62.731 63.100 0.008 0.000 0.801 111 P CB 0.611 32.192 31.700 -0.198 0.000 1.006 112 Y N 2.501 122.766 120.300 -0.059 0.000 2.326 112 Y HA 0.472 5.022 4.550 -0.000 0.000 0.337 112 Y C -0.363 175.496 175.900 -0.067 0.000 1.023 112 Y CA -0.500 57.575 58.100 -0.040 0.000 1.143 112 Y CB 0.398 38.855 38.460 -0.005 0.000 1.183 112 Y HN 0.167 nan 8.280 nan 0.000 0.485 113 I N 6.954 127.174 120.570 -0.582 0.000 2.406 113 I HA 0.367 4.537 4.170 -0.000 0.000 0.290 113 I C -0.488 175.275 176.117 -0.589 0.000 0.999 113 I CA -0.702 60.326 61.300 -0.454 0.000 1.124 113 I CB 1.927 39.764 38.000 -0.273 0.000 1.289 113 I HN 0.630 nan 8.210 nan 0.000 0.441 114 Q N 4.256 123.826 119.800 -0.382 0.000 2.814 114 Q HA 0.577 4.917 4.340 -0.000 0.000 0.283 114 Q C -0.990 174.929 176.000 -0.135 0.000 1.071 114 Q CA -0.958 54.694 55.803 -0.253 0.000 0.849 114 Q CB 2.729 31.395 28.738 -0.120 0.000 1.437 114 Q HN 0.541 nan 8.270 nan 0.000 0.492 115 N N 0.000 118.651 118.700 -0.081 0.000 1.763 115 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 115 N CA 0.000 53.018 53.050 -0.054 0.000 0.885 115 N CB 0.000 38.454 38.487 -0.055 0.000 1.341 115 N HN 0.000 nan 8.380 nan 0.000 0.667