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 2izn_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELPVA AWRSYLNMEL TIPIFATNSD DATA SEQUENCE CELIVKAMQG LLKDGNPIPS AIAANSGIY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.624 177.584 0.066 0.000 1.274 1 A CA 0.000 52.067 52.037 0.050 0.000 0.836 1 A CB 0.000 19.027 19.000 0.045 0.000 0.831 2 S N -0.012 115.737 115.700 0.083 0.000 2.674 2 S HA 0.363 4.833 4.470 0.000 0.000 0.321 2 S C -0.477 174.204 174.600 0.135 0.000 0.934 2 S CA 0.203 58.472 58.200 0.115 0.000 0.827 2 S CB 0.310 63.584 63.200 0.122 0.000 1.041 2 S HN 1.866 nan 8.310 nan 0.000 0.470 3 N N 3.040 121.829 118.700 0.150 0.000 2.336 3 N HA 0.129 4.869 4.740 0.000 0.000 0.189 3 N C -0.021 175.659 175.510 0.284 0.000 1.113 3 N CA -0.110 53.036 53.050 0.161 0.000 0.858 3 N CB -0.097 38.453 38.487 0.105 0.000 0.970 3 N HN 0.406 nan 8.380 nan 0.000 0.471 4 F N 3.367 123.366 119.950 0.083 0.000 2.661 4 F HA 0.309 4.836 4.527 0.000 0.000 0.356 4 F C 0.232 176.096 175.800 0.106 0.000 1.244 4 F CA -1.066 56.959 58.000 0.041 0.000 1.290 4 F CB -1.152 37.761 39.000 -0.146 0.000 1.677 4 F HN 0.020 nan 8.300 nan 0.000 0.649 5 T N 0.942 115.805 114.554 0.515 0.000 2.926 5 T HA 0.521 4.871 4.350 0.000 0.000 0.289 5 T C -0.359 174.681 174.700 0.567 0.000 1.054 5 T CA -1.031 61.282 62.100 0.355 0.000 1.015 5 T CB 1.950 70.963 68.868 0.241 0.000 1.167 5 T HN 0.482 nan 8.240 nan 0.000 0.526 6 Q N 0.599 120.618 119.800 0.365 0.000 2.382 6 Q HA 0.635 4.975 4.340 0.000 0.000 0.229 6 Q C -0.867 175.359 176.000 0.378 0.000 1.006 6 Q CA -0.909 55.114 55.803 0.366 0.000 0.916 6 Q CB 0.566 29.392 28.738 0.147 0.000 1.235 6 Q HN 0.803 nan 8.270 nan 0.000 0.512 7 F N -2.237 117.731 119.950 0.031 0.000 2.713 7 F HA 0.547 5.074 4.527 0.000 0.000 0.311 7 F C -1.386 174.370 175.800 -0.074 0.000 1.141 7 F CA -1.620 56.356 58.000 -0.041 0.000 0.939 7 F CB 1.135 40.078 39.000 -0.096 0.000 1.325 7 F HN 0.429 nan 8.300 nan 0.000 0.453 8 V N 3.643 123.566 119.914 0.016 0.000 2.385 8 V HA 0.319 4.439 4.120 0.000 0.000 0.269 8 V C 0.119 176.158 176.094 -0.091 0.000 1.043 8 V CA -0.214 62.014 62.300 -0.120 0.000 0.906 8 V CB 0.886 32.676 31.823 -0.055 0.000 0.995 8 V HN 1.027 nan 8.190 nan 0.000 0.467 9 L N 6.760 127.809 121.223 -0.290 0.000 2.068 9 L HA 0.299 4.639 4.340 0.000 0.000 0.204 9 L C 0.788 177.596 176.870 -0.105 0.000 1.076 9 L CA 1.797 56.527 54.840 -0.183 0.000 0.753 9 L CB 0.313 42.182 42.059 -0.317 0.000 0.910 9 L HN 0.582 nan 8.230 nan 0.000 0.439 10 V N 1.185 120.993 119.914 -0.178 0.000 2.357 10 V HA 0.307 4.427 4.120 0.000 0.000 0.284 10 V C -1.031 175.005 176.094 -0.097 0.000 1.018 10 V CA -0.883 61.346 62.300 -0.119 0.000 0.841 10 V CB 1.146 32.875 31.823 -0.157 0.000 0.991 10 V HN 0.141 nan 8.190 nan 0.000 0.437 11 D N 4.138 124.507 120.400 -0.051 0.000 2.359 11 D HA 0.258 4.898 4.640 0.000 0.000 0.230 11 D C 0.065 176.346 176.300 -0.031 0.000 1.118 11 D CA -0.224 53.752 54.000 -0.040 0.000 0.844 11 D CB 0.829 41.616 40.800 -0.022 0.000 1.059 11 D HN 0.433 nan 8.370 nan 0.000 0.493 12 N N 2.779 121.458 118.700 -0.035 0.000 2.535 12 N HA 0.262 5.002 4.740 0.000 0.000 0.294 12 N C 0.141 175.638 175.510 -0.021 0.000 1.408 12 N CA -0.236 52.799 53.050 -0.025 0.000 0.927 12 N CB 0.989 39.460 38.487 -0.027 0.000 1.276 12 N HN 0.656 nan 8.380 nan 0.000 0.505 13 G N 0.663 109.452 108.800 -0.019 0.000 2.331 13 G HA2 -0.201 3.759 3.960 0.000 0.000 0.254 13 G HA3 -0.201 3.759 3.960 0.000 0.000 0.254 13 G C 1.053 175.942 174.900 -0.018 0.000 0.879 13 G CA 0.210 45.300 45.100 -0.016 0.000 1.287 13 G HN 0.597 nan 8.290 nan 0.000 0.383 14 G N 0.941 109.728 108.800 -0.021 0.000 2.475 14 G HA2 0.118 4.078 3.960 0.000 0.000 0.321 14 G HA3 0.118 4.078 3.960 0.000 0.000 0.321 14 G C 0.761 175.647 174.900 -0.024 0.000 0.922 14 G CA 1.625 46.711 45.100 -0.023 0.000 0.843 14 G HN 2.738 nan 8.290 nan 0.000 0.511 15 T N -4.800 109.739 114.554 -0.026 0.000 3.262 15 T HA 0.615 4.965 4.350 0.000 0.000 0.336 15 T C 0.681 175.364 174.700 -0.028 0.000 0.911 15 T CA 0.514 62.600 62.100 -0.024 0.000 1.154 15 T CB 1.133 69.991 68.868 -0.017 0.000 1.007 15 T HN 1.955 nan 8.240 nan 0.000 0.488 16 G N 2.018 110.796 108.800 -0.036 0.000 2.131 16 G HA2 -0.152 3.808 3.960 0.000 0.000 0.201 16 G HA3 -0.152 3.808 3.960 0.000 0.000 0.201 16 G C -0.481 174.382 174.900 -0.062 0.000 1.000 16 G CA -0.432 44.643 45.100 -0.041 0.000 0.680 16 G HN 0.794 nan 8.290 nan 0.000 0.514 17 D N 0.094 120.451 120.400 -0.071 0.000 2.390 17 D HA 0.423 5.064 4.640 0.000 0.000 0.249 17 D C 0.625 176.835 176.300 -0.150 0.000 1.144 17 D CA 0.032 53.973 54.000 -0.097 0.000 0.880 17 D CB 1.710 42.463 40.800 -0.078 0.000 1.182 17 D HN 0.112 nan 8.370 nan 0.000 0.451 18 V N 2.906 122.683 119.914 -0.228 0.000 2.353 18 V HA 0.226 4.346 4.120 0.000 0.000 0.264 18 V C 0.718 176.606 176.094 -0.344 0.000 1.049 18 V CA -0.410 61.670 62.300 -0.367 0.000 0.896 18 V CB 0.771 32.173 31.823 -0.702 0.000 1.025 18 V HN 0.610 nan 8.190 nan 0.000 0.475 19 T N 4.203 118.594 114.554 -0.271 0.000 2.867 19 T HA 0.675 5.025 4.350 0.000 0.000 0.282 19 T C -0.767 173.760 174.700 -0.288 0.000 1.000 19 T CA -0.484 61.457 62.100 -0.265 0.000 1.042 19 T CB 1.741 70.516 68.868 -0.156 0.000 0.973 19 T HN 0.333 nan 8.240 nan 0.000 0.465 20 V N 2.982 122.655 119.914 -0.401 0.000 2.680 20 V HA 0.864 4.984 4.120 0.000 0.000 0.309 20 V C -0.094 175.938 176.094 -0.103 0.000 1.052 20 V CA -0.444 61.675 62.300 -0.302 0.000 0.908 20 V CB 1.571 33.096 31.823 -0.496 0.000 1.001 20 V HN 1.331 nan 8.190 nan 0.000 0.431 21 A N 6.684 129.562 122.820 0.096 0.000 2.413 21 A HA 0.966 5.286 4.320 0.000 0.000 0.307 21 A C -2.970 174.696 177.584 0.137 0.000 1.087 21 A CA -2.051 50.094 52.037 0.180 0.000 0.750 21 A CB 1.927 20.947 19.000 0.033 0.000 1.296 21 A HN 0.628 nan 8.150 nan 0.000 0.423 22 P HA 0.043 nan 4.420 nan 0.000 0.264 22 P C 0.552 177.622 177.300 -0.384 0.000 1.183 22 P CA 0.933 63.640 63.100 -0.655 0.000 0.763 22 P CB 0.798 31.793 31.700 -1.175 0.000 0.807 23 S N 0.660 116.186 115.700 -0.290 0.000 2.661 23 S HA 0.236 4.706 4.470 0.000 0.000 0.275 23 S C 0.236 174.795 174.600 -0.068 0.000 1.075 23 S CA -0.176 57.946 58.200 -0.130 0.000 1.251 23 S CB 0.030 63.213 63.200 -0.029 0.000 1.167 23 S HN 0.446 nan 8.310 nan 0.000 0.648 24 N N -0.254 118.428 118.700 -0.029 0.000 3.049 24 N HA 0.351 5.091 4.740 0.000 0.000 0.244 24 N C -1.830 173.810 175.510 0.216 0.000 1.203 24 N CA -0.596 52.502 53.050 0.080 0.000 0.945 24 N CB 0.955 39.489 38.487 0.078 0.000 1.616 24 N HN 0.170 nan 8.380 nan 0.000 0.505 25 F N 0.764 120.767 119.950 0.087 0.000 2.880 25 F HA 0.452 4.979 4.527 0.000 0.000 0.328 25 F C 0.574 176.393 175.800 0.032 0.000 1.146 25 F CA -0.554 57.498 58.000 0.087 0.000 1.135 25 F CB 0.690 39.788 39.000 0.163 0.000 1.151 25 F HN 0.617 nan 8.300 nan 0.000 0.523 26 A N 1.058 124.011 122.820 0.222 0.000 2.540 26 A HA 0.071 4.391 4.320 0.000 0.000 0.239 26 A C 0.786 178.421 177.584 0.084 0.000 1.061 26 A CA 0.386 52.482 52.037 0.098 0.000 0.758 26 A CB -0.151 18.893 19.000 0.074 0.000 0.991 26 A HN 0.650 nan 8.150 nan 0.000 0.502 27 N N 0.664 119.374 118.700 0.016 0.000 2.747 27 N HA -0.216 4.524 4.740 0.000 0.000 0.249 27 N C 0.876 176.396 175.510 0.016 0.000 1.107 27 N CA 1.937 54.991 53.050 0.007 0.000 0.707 27 N CB -1.471 37.033 38.487 0.028 0.000 1.054 27 N HN 2.115 nan 8.380 nan 0.000 0.555 28 G N -1.676 107.108 108.800 -0.026 0.000 2.168 28 G HA2 -0.324 3.636 3.960 0.000 0.000 0.257 28 G HA3 -0.324 3.636 3.960 0.000 0.000 0.257 28 G C 0.001 175.046 174.900 0.243 0.000 0.997 28 G CA 0.528 45.638 45.100 0.016 0.000 0.708 28 G HN 0.488 nan 8.290 nan 0.000 0.520 29 V N 0.747 120.829 119.914 0.281 0.000 2.334 29 V HA 0.733 4.853 4.120 0.000 0.000 0.281 29 V C 0.720 176.910 176.094 0.159 0.000 1.016 29 V CA -0.531 61.890 62.300 0.201 0.000 0.832 29 V CB 1.267 33.171 31.823 0.135 0.000 0.999 29 V HN 0.990 nan 8.190 nan 0.000 0.439 30 A N 4.438 127.179 122.820 -0.131 0.000 2.409 30 A HA 0.572 4.892 4.320 0.000 0.000 0.262 30 A C 0.070 177.485 177.584 -0.281 0.000 1.113 30 A CA -0.093 51.520 52.037 -0.706 0.000 0.790 30 A CB 0.348 18.489 19.000 -1.432 0.000 1.046 30 A HN 0.853 nan 8.150 nan 0.000 0.496 31 E N 2.453 122.549 120.200 -0.174 0.000 2.288 31 E HA 0.511 4.861 4.350 0.000 0.000 0.268 31 E C -1.621 175.013 176.600 0.058 0.000 0.885 31 E CA -0.579 55.870 56.400 0.082 0.000 0.767 31 E CB 1.281 31.047 29.700 0.110 0.000 1.220 31 E HN 0.758 nan 8.360 nan 0.000 0.427 32 W N 5.302 126.705 121.300 0.171 0.000 2.998 32 W HA 0.424 5.084 4.660 0.000 0.000 0.335 32 W C -0.398 176.154 176.519 0.055 0.000 1.110 32 W CA -0.756 56.663 57.345 0.124 0.000 1.230 32 W CB 1.892 31.442 29.460 0.149 0.000 1.405 32 W HN 0.421 nan 8.180 nan 0.000 0.493 33 I N 0.272 120.977 120.570 0.225 0.000 3.074 33 I HA 0.598 4.768 4.170 0.000 0.000 0.310 33 I C -0.169 175.994 176.117 0.077 0.000 1.153 33 I CA -0.857 60.527 61.300 0.140 0.000 0.993 33 I CB 1.345 39.406 38.000 0.103 0.000 1.237 33 I HN 0.297 nan 8.210 nan 0.000 0.443 34 S N 2.315 118.056 115.700 0.067 0.000 2.669 34 S HA 0.412 4.882 4.470 0.000 0.000 0.270 34 S C 0.205 174.816 174.600 0.018 0.000 1.225 34 S CA -0.559 57.648 58.200 0.011 0.000 0.991 34 S CB 0.885 64.094 63.200 0.015 0.000 0.987 34 S HN 0.621 nan 8.310 nan 0.000 0.552 35 S N 2.549 118.244 115.700 -0.008 0.000 3.455 35 S HA 0.278 4.748 4.470 0.000 0.000 0.288 35 S C -0.447 174.156 174.600 0.005 0.000 1.231 35 S CA -0.358 57.839 58.200 -0.005 0.000 1.031 35 S CB -1.511 61.678 63.200 -0.018 0.000 1.570 35 S HN 0.679 nan 8.310 nan 0.000 0.519 36 N N -0.006 118.703 118.700 0.016 0.000 2.972 36 N HA 0.383 5.123 4.740 0.000 0.000 0.262 36 N C -0.885 174.631 175.510 0.009 0.000 1.478 36 N CA -0.874 52.184 53.050 0.014 0.000 0.841 36 N CB 0.833 39.337 38.487 0.028 0.000 1.512 36 N HN 0.324 nan 8.380 nan 0.000 0.548 37 S N -0.400 115.301 115.700 0.002 0.000 2.572 37 S HA 0.200 4.670 4.470 0.000 0.000 0.279 37 S C 1.057 175.659 174.600 0.004 0.000 1.341 37 S CA -0.277 57.924 58.200 0.000 0.000 1.043 37 S CB 1.287 64.484 63.200 -0.006 0.000 0.887 37 S HN 0.587 nan 8.310 nan 0.000 0.516 38 R N 1.578 122.083 120.500 0.008 0.000 2.200 38 R HA -0.096 4.244 4.340 0.000 0.000 0.234 38 R C 2.306 178.610 176.300 0.007 0.000 1.127 38 R CA 1.737 57.845 56.100 0.014 0.000 0.989 38 R CB -0.803 29.508 30.300 0.018 0.000 0.869 38 R HN 0.893 nan 8.270 nan 0.000 0.459 39 S N -1.339 114.359 115.700 -0.003 0.000 2.527 39 S HA -0.021 4.449 4.470 0.000 0.000 0.222 39 S C 1.257 175.834 174.600 -0.039 0.000 0.985 39 S CA 0.326 58.518 58.200 -0.014 0.000 0.921 39 S CB 0.188 63.380 63.200 -0.012 0.000 0.772 39 S HN 0.419 nan 8.310 nan 0.000 0.529 40 Q N 0.313 120.089 119.800 -0.040 0.000 2.149 40 Q HA 0.483 4.823 4.340 0.000 0.000 0.221 40 Q C 0.203 176.167 176.000 -0.060 0.000 0.807 40 Q CA -0.094 55.667 55.803 -0.070 0.000 1.000 40 Q CB 1.119 29.824 28.738 -0.055 0.000 1.157 40 Q HN 0.621 nan 8.270 nan 0.000 0.487 41 A N 0.437 123.245 122.820 -0.020 0.000 2.351 41 A HA 0.378 4.698 4.320 0.000 0.000 0.257 41 A C -0.910 176.685 177.584 0.019 0.000 1.087 41 A CA -0.212 51.850 52.037 0.041 0.000 0.798 41 A CB 0.188 19.223 19.000 0.058 0.000 1.033 41 A HN 0.167 nan 8.150 nan 0.000 0.488 42 Y N 0.595 120.868 120.300 -0.045 0.000 2.309 42 Y HA 0.439 4.989 4.550 0.000 0.000 0.327 42 Y C 0.719 176.614 175.900 -0.007 0.000 1.172 42 Y CA 0.745 58.817 58.100 -0.047 0.000 1.280 42 Y CB 1.019 39.438 38.460 -0.068 0.000 1.234 42 Y HN 0.673 nan 8.280 nan 0.000 0.512 43 K N 1.708 122.195 120.400 0.144 0.000 2.468 43 K HA 0.764 5.084 4.320 0.000 0.000 0.252 43 K C -2.162 174.545 176.600 0.179 0.000 0.932 43 K CA -0.647 55.733 56.287 0.156 0.000 0.794 43 K CB 1.600 34.170 32.500 0.118 0.000 1.241 43 K HN 0.466 nan 8.250 nan 0.000 0.428 44 V N 2.572 122.640 119.914 0.257 0.000 2.638 44 V HA 0.491 4.611 4.120 0.000 0.000 0.306 44 V C -0.678 175.674 176.094 0.429 0.000 1.052 44 V CA -0.700 61.767 62.300 0.279 0.000 0.885 44 V CB 1.850 33.795 31.823 0.204 0.000 0.999 44 V HN 1.000 nan 8.190 nan 0.000 0.424 45 T N 0.543 115.294 114.554 0.328 0.000 2.900 45 T HA 0.757 5.107 4.350 0.000 0.000 0.295 45 T C -0.900 173.971 174.700 0.285 0.000 1.044 45 T CA -0.746 61.551 62.100 0.328 0.000 0.995 45 T CB 1.753 70.749 68.868 0.213 0.000 1.072 45 T HN 0.920 nan 8.240 nan 0.000 0.473 46 C N 2.592 122.057 119.300 0.275 0.000 2.880 46 C HA 0.925 5.385 4.460 0.000 0.000 0.320 46 C C -0.993 174.081 174.990 0.141 0.000 1.176 46 C CA 0.152 59.300 59.018 0.217 0.000 1.390 46 C CB 0.727 28.634 27.740 0.277 0.000 1.846 46 C HN 1.518 nan 8.230 nan 0.000 0.478 47 S N 3.775 119.551 115.700 0.128 0.000 2.537 47 S HA 0.812 5.282 4.470 0.000 0.000 0.270 47 S C -1.500 173.099 174.600 -0.003 0.000 1.142 47 S CA -0.582 57.664 58.200 0.076 0.000 0.870 47 S CB 1.155 64.399 63.200 0.073 0.000 1.112 47 S HN 1.149 nan 8.310 nan 0.000 0.466 48 V N 2.204 122.058 119.914 -0.099 0.000 2.628 48 V HA 0.838 4.958 4.120 0.000 0.000 0.306 48 V C 0.022 175.999 176.094 -0.194 0.000 1.045 48 V CA -0.771 61.339 62.300 -0.317 0.000 0.905 48 V CB 1.589 33.112 31.823 -0.500 0.000 0.997 48 V HN 1.129 nan 8.190 nan 0.000 0.436 49 R N 2.777 123.159 120.500 -0.197 0.000 2.698 49 R HA 0.519 4.859 4.340 0.000 0.000 0.275 49 R C -1.017 175.215 176.300 -0.114 0.000 1.001 49 R CA -0.784 55.245 56.100 -0.117 0.000 0.896 49 R CB 1.997 32.256 30.300 -0.068 0.000 1.218 49 R HN 0.662 nan 8.270 nan 0.000 0.462 50 Q N 1.957 121.705 119.800 -0.086 0.000 2.844 50 Q HA 0.094 4.434 4.340 0.000 0.000 0.235 50 Q C 0.313 176.283 176.000 -0.049 0.000 1.336 50 Q CA 0.156 55.916 55.803 -0.073 0.000 1.026 50 Q CB 0.525 29.223 28.738 -0.065 0.000 1.513 50 Q HN 0.731 nan 8.270 nan 0.000 0.577 51 S N 0.397 116.072 115.700 -0.043 0.000 2.571 51 S HA -0.064 4.406 4.470 0.000 0.000 0.245 51 S C 0.702 175.294 174.600 -0.014 0.000 0.976 51 S CA 0.563 58.749 58.200 -0.023 0.000 0.954 51 S CB -0.086 63.106 63.200 -0.012 0.000 0.756 51 S HN 0.485 nan 8.310 nan 0.000 0.535 52 S N -1.840 113.849 115.700 -0.018 0.000 2.655 52 S HA 0.658 5.128 4.470 0.000 0.000 0.266 52 S C 0.688 175.278 174.600 -0.017 0.000 1.149 52 S CA -0.117 58.077 58.200 -0.009 0.000 0.818 52 S CB 0.383 63.586 63.200 0.005 0.000 1.130 52 S HN 0.567 nan 8.310 nan 0.000 0.476 53 A N 0.816 123.632 122.820 -0.006 0.000 1.908 53 A HA 0.012 4.332 4.320 0.000 0.000 0.218 53 A C 1.490 179.055 177.584 -0.030 0.000 1.181 53 A CA 1.747 53.777 52.037 -0.011 0.000 0.627 53 A CB -0.668 18.338 19.000 0.009 0.000 0.818 53 A HN 0.781 nan 8.150 nan 0.000 0.445 54 Q N -0.806 118.988 119.800 -0.010 0.000 2.165 54 Q HA 0.289 4.629 4.340 0.000 0.000 0.245 54 Q C -1.012 174.966 176.000 -0.036 0.000 0.841 54 Q CA -0.190 55.590 55.803 -0.039 0.000 1.078 54 Q CB 0.269 29.065 28.738 0.096 0.000 1.169 54 Q HN 0.678 nan 8.270 nan 0.000 0.475 55 N N 0.503 119.184 118.700 -0.032 0.000 2.284 55 N HA 0.494 5.234 4.740 0.000 0.000 0.289 55 N C -1.322 174.167 175.510 -0.036 0.000 1.179 55 N CA -0.728 52.313 53.050 -0.015 0.000 0.774 55 N CB 1.911 40.406 38.487 0.013 0.000 1.548 55 N HN -0.083 nan 8.380 nan 0.000 0.473 56 R N 1.149 121.634 120.500 -0.025 0.000 2.621 56 R HA 0.408 4.748 4.340 0.000 0.000 0.292 56 R C -1.174 175.108 176.300 -0.031 0.000 0.969 56 R CA -0.763 55.298 56.100 -0.064 0.000 0.887 56 R CB 2.283 32.532 30.300 -0.084 0.000 1.180 56 R HN 0.362 nan 8.270 nan 0.000 0.450 57 K N 2.920 123.271 120.400 -0.081 0.000 2.463 57 K HA 0.309 4.629 4.320 0.000 0.000 0.255 57 K C -1.491 175.072 176.600 -0.061 0.000 0.942 57 K CA -0.569 55.713 56.287 -0.008 0.000 0.814 57 K CB 1.032 33.535 32.500 0.006 0.000 1.122 57 K HN 0.438 nan 8.250 nan 0.000 0.425 58 Y N 1.396 121.704 120.300 0.013 0.000 2.323 58 Y HA 0.261 4.811 4.550 0.000 0.000 0.331 58 Y C 0.190 176.104 175.900 0.024 0.000 1.092 58 Y CA -0.203 57.908 58.100 0.018 0.000 1.150 58 Y CB 2.191 40.657 38.460 0.011 0.000 1.200 58 Y HN 0.398 nan 8.280 nan 0.000 0.472 59 T N 5.601 120.257 114.554 0.169 0.000 2.815 59 T HA 0.612 4.962 4.350 0.000 0.000 0.289 59 T C -0.533 174.248 174.700 0.135 0.000 1.000 59 T CA -0.494 61.679 62.100 0.123 0.000 0.958 59 T CB 0.193 69.111 68.868 0.084 0.000 0.944 59 T HN 0.361 nan 8.240 nan 0.000 0.442 60 I N 3.196 123.837 120.570 0.118 0.000 2.509 60 I HA 0.523 4.693 4.170 0.000 0.000 0.293 60 I C -0.234 175.946 176.117 0.106 0.000 1.020 60 I CA -0.901 60.466 61.300 0.111 0.000 1.088 60 I CB 2.049 40.094 38.000 0.075 0.000 1.267 60 I HN 0.290 nan 8.210 nan 0.000 0.430 61 K N 5.040 125.516 120.400 0.126 0.000 2.468 61 K HA 0.771 5.091 4.320 0.000 0.000 0.252 61 K C -1.564 175.120 176.600 0.140 0.000 0.932 61 K CA -0.770 55.598 56.287 0.136 0.000 0.794 61 K CB 3.223 35.814 32.500 0.152 0.000 1.241 61 K HN 0.231 nan 8.250 nan 0.000 0.428 62 V N 1.898 121.888 119.914 0.127 0.000 2.735 62 V HA 0.342 4.462 4.120 0.000 0.000 0.310 62 V C -0.817 175.317 176.094 0.066 0.000 1.061 62 V CA -0.839 61.525 62.300 0.107 0.000 0.913 62 V CB 2.018 33.896 31.823 0.092 0.000 1.005 62 V HN 0.737 nan 8.190 nan 0.000 0.428 63 E N 2.492 122.701 120.200 0.015 0.000 2.185 63 E HA 0.525 4.875 4.350 0.000 0.000 0.261 63 E C -1.486 174.984 176.600 -0.218 0.000 0.879 63 E CA -0.470 55.835 56.400 -0.159 0.000 0.756 63 E CB 2.422 32.033 29.700 -0.148 0.000 1.152 63 E HN 0.438 nan 8.360 nan 0.000 0.416 64 V N 6.051 125.799 119.914 -0.275 0.000 2.347 64 V HA 0.333 4.453 4.120 0.000 0.000 0.280 64 V C -2.031 173.784 176.094 -0.465 0.000 1.021 64 V CA -1.596 60.471 62.300 -0.387 0.000 0.847 64 V CB 1.100 32.851 31.823 -0.120 0.000 0.990 64 V HN 0.548 nan 8.190 nan 0.000 0.444 65 P HA 0.410 nan 4.420 nan 0.000 0.287 65 P C -1.268 175.653 177.300 -0.631 0.000 1.270 65 P CA -1.006 61.754 63.100 -0.567 0.000 0.844 65 P CB 1.977 33.382 31.700 -0.492 0.000 1.068 66 K N 2.671 122.582 120.400 -0.815 0.000 2.354 66 K HA 0.283 4.603 4.320 0.000 0.000 0.257 66 K C -0.355 175.896 176.600 -0.581 0.000 1.062 66 K CA -0.842 54.873 56.287 -0.952 0.000 0.971 66 K CB -0.633 30.652 32.500 -2.025 0.000 1.305 66 K HN 0.328 nan 8.250 nan 0.000 0.449 67 V N 1.652 121.350 119.914 -0.361 0.000 2.740 67 V HA 0.797 4.917 4.120 0.000 0.000 0.303 67 V C 0.053 176.037 176.094 -0.184 0.000 1.054 67 V CA -0.057 62.106 62.300 -0.228 0.000 1.106 67 V CB 0.587 32.326 31.823 -0.140 0.000 0.957 67 V HN 0.797 nan 8.190 nan 0.000 0.486 68 A N 3.162 125.901 122.820 -0.136 0.000 2.610 68 A HA 0.777 5.097 4.320 0.000 0.000 0.291 68 A C -0.347 177.200 177.584 -0.063 0.000 1.086 68 A CA -0.540 51.441 52.037 -0.095 0.000 0.677 68 A CB 1.532 20.473 19.000 -0.099 0.000 1.278 68 A HN 0.961 nan 8.150 nan 0.000 0.414 69 T N 1.623 116.152 114.554 -0.042 0.000 2.770 69 T HA 0.555 4.905 4.350 0.000 0.000 0.283 69 T C -0.351 174.337 174.700 -0.021 0.000 0.988 69 T CA -0.101 61.982 62.100 -0.029 0.000 0.957 69 T CB 1.007 69.862 68.868 -0.022 0.000 0.930 69 T HN 0.639 nan 8.240 nan 0.000 0.443 70 Q N 2.131 121.920 119.800 -0.017 0.000 2.309 70 Q HA 0.447 4.787 4.340 0.000 0.000 0.264 70 Q C -0.974 175.023 176.000 -0.005 0.000 1.008 70 Q CA -0.656 55.142 55.803 -0.009 0.000 0.853 70 Q CB 1.196 29.930 28.738 -0.007 0.000 1.314 70 Q HN 0.498 nan 8.270 nan 0.000 0.448 71 T N 3.320 117.873 114.554 -0.002 0.000 2.811 71 T HA 0.344 4.694 4.350 0.000 0.000 0.309 71 T C -0.720 173.981 174.700 0.002 0.000 1.005 71 T CA -0.346 61.754 62.100 -0.000 0.000 0.955 71 T CB 0.343 69.212 68.868 0.001 0.000 0.970 71 T HN 0.335 nan 8.240 nan 0.000 0.496 72 V N 2.521 122.436 119.914 0.002 0.000 2.417 72 V HA 0.632 4.752 4.120 0.000 0.000 0.291 72 V C 1.195 177.290 176.094 0.003 0.000 1.024 72 V CA -0.609 61.693 62.300 0.003 0.000 0.861 72 V CB 1.158 32.983 31.823 0.003 0.000 0.985 72 V HN 1.060 nan 8.190 nan 0.000 0.436 73 G N 3.612 112.414 108.800 0.004 0.000 2.341 73 G HA2 0.016 3.976 3.960 0.000 0.000 0.292 73 G HA3 0.016 3.976 3.960 0.000 0.000 0.292 73 G C 1.149 176.051 174.900 0.002 0.000 1.021 73 G CA 0.664 45.766 45.100 0.003 0.000 0.905 73 G HN 2.350 nan 8.290 nan 0.000 0.508 74 G N -3.387 105.414 108.800 0.002 0.000 2.155 74 G HA2 -0.000 3.960 3.960 0.000 0.000 0.257 74 G HA3 -0.000 3.960 3.960 0.000 0.000 0.257 74 G C 0.313 175.213 174.900 0.001 0.000 0.983 74 G CA 0.715 45.816 45.100 0.001 0.000 0.676 74 G HN 1.715 nan 8.290 nan 0.000 0.528 75 V N 0.118 120.032 119.914 0.000 0.000 2.680 75 V HA 0.503 4.623 4.120 0.000 0.000 0.309 75 V C 0.128 176.221 176.094 -0.002 0.000 1.052 75 V CA -1.134 61.166 62.300 -0.001 0.000 0.908 75 V CB 1.993 33.816 31.823 -0.000 0.000 1.001 75 V HN 0.329 nan 8.190 nan 0.000 0.431 76 E N 4.093 124.291 120.200 -0.003 0.000 2.194 76 E HA 0.550 4.900 4.350 0.000 0.000 0.284 76 E C -1.259 175.337 176.600 -0.007 0.000 1.035 76 E CA -0.250 56.146 56.400 -0.005 0.000 0.836 76 E CB 1.387 31.083 29.700 -0.006 0.000 1.070 76 E HN 0.421 nan 8.360 nan 0.000 0.401 77 L N 4.936 126.154 121.223 -0.008 0.000 2.362 77 L HA 0.452 4.792 4.340 0.000 0.000 0.271 77 L C -2.278 174.583 176.870 -0.016 0.000 1.002 77 L CA -2.455 52.380 54.840 -0.010 0.000 0.818 77 L CB 2.137 44.192 42.059 -0.007 0.000 1.298 77 L HN 0.341 nan 8.230 nan 0.000 0.420 78 P HA 0.206 nan 4.420 nan 0.000 0.282 78 P C -0.833 176.449 177.300 -0.031 0.000 1.274 78 P CA 0.014 63.098 63.100 -0.026 0.000 0.770 78 P CB 2.355 34.041 31.700 -0.022 0.000 0.867 79 V N 2.822 122.709 119.914 -0.044 0.000 3.076 79 V HA 0.832 4.952 4.120 0.000 0.000 0.311 79 V C -1.427 174.615 176.094 -0.086 0.000 1.346 79 V CA -1.069 61.201 62.300 -0.050 0.000 1.056 79 V CB 2.242 34.046 31.823 -0.033 0.000 1.093 79 V HN 0.609 nan 8.190 nan 0.000 0.468 80 A N 0.402 123.166 122.820 -0.094 0.000 2.319 80 A HA 0.806 5.126 4.320 0.000 0.000 0.310 80 A C 0.710 178.205 177.584 -0.147 0.000 1.152 80 A CA 0.221 52.160 52.037 -0.163 0.000 0.783 80 A CB 1.304 20.203 19.000 -0.168 0.000 1.184 80 A HN 1.745 nan 8.150 nan 0.000 0.474 81 A N 3.059 125.735 122.820 -0.240 0.000 1.908 81 A HA 0.185 4.505 4.320 0.000 0.000 0.218 81 A C 0.860 178.451 177.584 0.011 0.000 1.181 81 A CA 1.788 53.734 52.037 -0.152 0.000 0.627 81 A CB -0.382 18.462 19.000 -0.261 0.000 0.818 81 A HN 1.498 nan 8.150 nan 0.000 0.445 82 W N -3.886 117.395 121.300 -0.032 0.000 2.982 82 W HA 0.718 5.378 4.660 0.000 0.000 0.344 82 W C -1.150 175.321 176.519 -0.080 0.000 1.215 82 W CA -1.166 56.165 57.345 -0.024 0.000 1.182 82 W CB 0.454 29.909 29.460 -0.007 0.000 1.437 82 W HN -0.077 nan 8.180 nan 0.000 0.570 83 R N 0.993 121.696 120.500 0.338 0.000 2.744 83 R HA 0.529 4.869 4.340 0.000 0.000 0.279 83 R C -0.821 175.494 176.300 0.025 0.000 0.977 83 R CA -0.762 55.338 56.100 0.001 0.000 0.906 83 R CB 2.606 32.692 30.300 -0.357 0.000 1.197 83 R HN 0.415 nan 8.270 nan 0.000 0.463 84 S N 1.732 117.383 115.700 -0.082 0.000 2.462 84 S HA 0.518 4.988 4.470 0.000 0.000 0.294 84 S C -1.397 173.052 174.600 -0.253 0.000 1.144 84 S CA -0.450 57.743 58.200 -0.012 0.000 1.088 84 S CB 0.432 63.703 63.200 0.117 0.000 1.009 84 S HN 0.391 nan 8.310 nan 0.000 0.484 85 Y N 3.380 123.723 120.300 0.072 0.000 2.364 85 Y HA 0.612 5.162 4.550 0.000 0.000 0.340 85 Y C -0.279 175.651 175.900 0.051 0.000 0.975 85 Y CA -1.011 57.124 58.100 0.058 0.000 1.089 85 Y CB 1.523 40.013 38.460 0.051 0.000 1.192 85 Y HN 0.533 nan 8.280 nan 0.000 0.454 86 L N 4.979 126.314 121.223 0.186 0.000 2.319 86 L HA 0.583 4.923 4.340 0.000 0.000 0.281 86 L C -1.409 175.538 176.870 0.129 0.000 1.005 86 L CA -0.594 54.323 54.840 0.129 0.000 0.828 86 L CB 0.789 42.902 42.059 0.090 0.000 1.227 86 L HN 0.575 nan 8.230 nan 0.000 0.415 87 N N 7.198 125.962 118.700 0.106 0.000 2.483 87 N HA 0.539 5.279 4.740 0.000 0.000 0.267 87 N C -1.057 174.494 175.510 0.068 0.000 0.998 87 N CA -0.297 52.806 53.050 0.090 0.000 0.918 87 N CB 1.846 40.378 38.487 0.076 0.000 1.215 87 N HN 0.753 nan 8.380 nan 0.000 0.500 88 M N -0.348 119.292 119.600 0.066 0.000 2.535 88 M HA 0.623 5.103 4.480 0.000 0.000 0.314 88 M C -0.999 175.339 176.300 0.063 0.000 1.153 88 M CA -0.593 54.740 55.300 0.054 0.000 0.924 88 M CB 2.703 35.327 32.600 0.040 0.000 1.710 88 M HN 0.037 nan 8.290 nan 0.000 0.451 89 E N 2.641 122.876 120.200 0.058 0.000 2.246 89 E HA 0.549 4.899 4.350 0.000 0.000 0.266 89 E C -1.920 174.723 176.600 0.071 0.000 0.880 89 E CA -0.903 55.540 56.400 0.072 0.000 0.762 89 E CB 3.157 32.893 29.700 0.059 0.000 1.180 89 E HN 0.658 nan 8.360 nan 0.000 0.416 90 L N 2.362 123.648 121.223 0.106 0.000 2.319 90 L HA 0.396 4.736 4.340 0.000 0.000 0.281 90 L C -0.916 176.038 176.870 0.139 0.000 1.005 90 L CA -0.045 54.854 54.840 0.099 0.000 0.828 90 L CB 1.761 43.858 42.059 0.063 0.000 1.227 90 L HN 0.361 nan 8.230 nan 0.000 0.415 91 T N 6.857 121.467 114.554 0.094 0.000 2.756 91 T HA 0.602 4.952 4.350 0.000 0.000 0.290 91 T C -0.103 174.650 174.700 0.088 0.000 0.985 91 T CA -0.015 62.138 62.100 0.088 0.000 0.955 91 T CB 0.307 69.211 68.868 0.060 0.000 0.930 91 T HN 0.413 nan 8.240 nan 0.000 0.451 92 I N 6.266 126.899 120.570 0.105 0.000 2.406 92 I HA 0.365 4.535 4.170 0.000 0.000 0.290 92 I C -2.088 174.072 176.117 0.072 0.000 0.999 92 I CA -2.829 58.527 61.300 0.094 0.000 1.124 92 I CB 2.370 40.446 38.000 0.126 0.000 1.289 92 I HN 0.329 nan 8.210 nan 0.000 0.441 93 P HA 0.093 nan 4.420 nan 0.000 0.271 93 P C 0.911 178.209 177.300 -0.003 0.000 1.218 93 P CA -0.118 63.039 63.100 0.095 0.000 0.780 93 P CB 0.963 32.797 31.700 0.224 0.000 0.901 94 I N -2.292 118.157 120.570 -0.203 0.000 2.916 94 I HA -0.133 4.037 4.170 0.000 0.000 0.267 94 I C 1.050 176.927 176.117 -0.400 0.000 1.263 94 I CA 1.189 62.281 61.300 -0.347 0.000 1.471 94 I CB -0.940 36.765 38.000 -0.492 0.000 1.089 94 I HN 0.002 nan 8.210 nan 0.000 0.468 95 F N 2.323 122.283 119.950 0.017 0.000 2.811 95 F HA 0.394 4.921 4.527 0.000 0.000 0.301 95 F C 1.772 177.581 175.800 0.015 0.000 1.151 95 F CA -0.069 57.940 58.000 0.014 0.000 1.412 95 F CB -0.432 38.574 39.000 0.011 0.000 1.113 95 F HN 0.022 nan 8.300 nan 0.000 0.579 96 A N 0.720 123.616 122.820 0.126 0.000 2.454 96 A HA 0.339 4.659 4.320 0.000 0.000 0.260 96 A C 0.664 178.284 177.584 0.060 0.000 1.106 96 A CA -0.041 52.051 52.037 0.091 0.000 0.780 96 A CB -0.165 18.878 19.000 0.072 0.000 1.044 96 A HN 0.145 nan 8.150 nan 0.000 0.498 97 T N 2.003 116.591 114.554 0.057 0.000 2.788 97 T HA 0.073 4.423 4.350 0.000 0.000 0.287 97 T C 1.553 176.270 174.700 0.029 0.000 1.007 97 T CA -0.064 62.061 62.100 0.041 0.000 1.005 97 T CB 0.398 69.289 68.868 0.039 0.000 1.012 97 T HN 0.735 nan 8.240 nan 0.000 0.530 98 N N 0.875 119.588 118.700 0.022 0.000 2.166 98 N HA -0.104 4.636 4.740 0.000 0.000 0.186 98 N C 2.183 177.699 175.510 0.009 0.000 1.019 98 N CA 1.501 54.560 53.050 0.015 0.000 0.856 98 N CB -0.287 38.208 38.487 0.013 0.000 0.993 98 N HN 0.602 nan 8.380 nan 0.000 0.426 99 S N -0.379 115.328 115.700 0.011 0.000 2.428 99 S HA -0.032 4.438 4.470 0.000 0.000 0.230 99 S C 1.311 175.915 174.600 0.007 0.000 1.014 99 S CA 0.800 59.004 58.200 0.006 0.000 0.957 99 S CB -0.086 63.119 63.200 0.008 0.000 0.784 99 S HN 0.127 nan 8.310 nan 0.000 0.499 100 D N 1.193 121.602 120.400 0.015 0.000 2.149 100 D HA 0.027 4.667 4.640 0.000 0.000 0.201 100 D C 1.878 178.184 176.300 0.009 0.000 0.972 100 D CA 0.879 54.890 54.000 0.018 0.000 0.835 100 D CB -0.504 40.316 40.800 0.034 0.000 0.966 100 D HN 0.457 nan 8.370 nan 0.000 0.476 101 C N 0.741 120.045 119.300 0.006 0.000 2.450 101 C HA -0.003 4.457 4.460 0.000 0.000 0.279 101 C C 2.513 177.485 174.990 -0.029 0.000 1.335 101 C CA 0.109 59.121 59.018 -0.010 0.000 1.749 101 C CB -0.607 27.130 27.740 -0.006 0.000 1.963 101 C HN 0.389 nan 8.230 nan 0.000 0.501 102 E N 0.473 120.661 120.200 -0.021 0.000 2.153 102 E HA -0.205 4.145 4.350 0.000 0.000 0.194 102 E C 1.922 178.505 176.600 -0.028 0.000 0.988 102 E CA 0.822 57.205 56.400 -0.028 0.000 0.811 102 E CB -0.167 29.522 29.700 -0.019 0.000 0.746 102 E HN 0.428 nan 8.360 nan 0.000 0.466 103 L N 0.738 121.950 121.223 -0.018 0.000 2.093 103 L HA -0.140 4.200 4.340 0.000 0.000 0.208 103 L C 1.952 178.809 176.870 -0.022 0.000 1.085 103 L CA 1.410 56.241 54.840 -0.016 0.000 0.755 103 L CB -0.136 41.919 42.059 -0.006 0.000 0.904 103 L HN 0.149 nan 8.230 nan 0.000 0.435 104 I N -2.211 118.343 120.570 -0.027 0.000 2.252 104 I HA -0.240 3.930 4.170 0.000 0.000 0.245 104 I C 2.262 178.348 176.117 -0.052 0.000 1.102 104 I CA 0.747 62.026 61.300 -0.035 0.000 1.385 104 I CB -0.340 37.636 38.000 -0.040 0.000 1.064 104 I HN 0.003 nan 8.210 nan 0.000 0.414 105 V N 1.082 120.957 119.914 -0.064 0.000 2.295 105 V HA -0.283 3.837 4.120 0.000 0.000 0.246 105 V C 2.418 178.478 176.094 -0.057 0.000 1.049 105 V CA 1.858 64.113 62.300 -0.076 0.000 1.024 105 V CB -0.687 31.086 31.823 -0.085 0.000 0.648 105 V HN 0.378 nan 8.190 nan 0.000 0.447 106 K N 0.224 120.598 120.400 -0.044 0.000 2.097 106 K HA -0.135 4.185 4.320 0.000 0.000 0.206 106 K C 2.282 178.864 176.600 -0.030 0.000 1.049 106 K CA 1.441 57.707 56.287 -0.034 0.000 0.933 106 K CB -0.416 32.068 32.500 -0.027 0.000 0.717 106 K HN 0.488 nan 8.250 nan 0.000 0.442 107 A N 1.213 124.016 122.820 -0.028 0.000 1.902 107 A HA -0.155 4.165 4.320 0.000 0.000 0.217 107 A C 2.101 179.670 177.584 -0.026 0.000 1.181 107 A CA 1.454 53.477 52.037 -0.023 0.000 0.623 107 A CB -0.415 18.573 19.000 -0.019 0.000 0.818 107 A HN 0.181 nan 8.150 nan 0.000 0.443 108 M N -0.978 118.602 119.600 -0.034 0.000 2.229 108 M HA -0.180 4.300 4.480 0.000 0.000 0.264 108 M C 2.349 178.628 176.300 -0.034 0.000 1.063 108 M CA 1.391 56.670 55.300 -0.035 0.000 1.114 108 M CB -0.428 32.142 32.600 -0.050 0.000 1.387 108 M HN 0.507 nan 8.290 nan 0.000 0.420 109 Q N -0.093 119.685 119.800 -0.037 0.000 2.083 109 Q HA -0.050 4.290 4.340 0.000 0.000 0.198 109 Q C 2.287 178.272 176.000 -0.025 0.000 0.969 109 Q CA 1.370 57.152 55.803 -0.034 0.000 0.838 109 Q CB -0.351 28.364 28.738 -0.038 0.000 0.900 109 Q HN 0.651 nan 8.270 nan 0.000 0.436 110 G N 1.255 110.041 108.800 -0.023 0.000 2.408 110 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 110 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 110 G C 1.421 176.311 174.900 -0.017 0.000 1.150 110 G CA 0.494 45.583 45.100 -0.019 0.000 0.776 110 G HN 0.232 nan 8.290 nan 0.000 0.542 111 L N 0.123 121.336 121.223 -0.017 0.000 2.042 111 L HA 0.060 4.400 4.340 0.000 0.000 0.210 111 L C 2.157 179.020 176.870 -0.011 0.000 1.076 111 L CA 1.559 56.391 54.840 -0.013 0.000 0.749 111 L CB -0.112 41.940 42.059 -0.013 0.000 0.893 111 L HN 0.198 nan 8.230 nan 0.000 0.432 112 L N -0.848 120.368 121.223 -0.012 0.000 2.700 112 L HA 0.143 4.483 4.340 0.000 0.000 0.234 112 L C 0.811 177.676 176.870 -0.008 0.000 1.156 112 L CA -0.253 54.582 54.840 -0.008 0.000 0.946 112 L CB -0.387 41.668 42.059 -0.007 0.000 1.216 112 L HN 0.085 nan 8.230 nan 0.000 0.493 113 K N 1.213 121.607 120.400 -0.011 0.000 2.436 113 K HA 0.005 4.325 4.320 0.000 0.000 0.275 113 K C -0.227 176.368 176.600 -0.009 0.000 0.999 113 K CA -0.447 55.834 56.287 -0.011 0.000 0.980 113 K CB 0.598 33.090 32.500 -0.013 0.000 0.919 113 K HN -0.050 nan 8.250 nan 0.000 0.484 114 D N 2.162 122.558 120.400 -0.007 0.000 2.533 114 D HA 0.028 4.668 4.640 0.000 0.000 0.236 114 D C 1.088 177.383 176.300 -0.008 0.000 1.137 114 D CA 1.752 55.749 54.000 -0.006 0.000 0.867 114 D CB 0.892 41.689 40.800 -0.004 0.000 1.170 114 D HN 0.847 nan 8.370 nan 0.000 0.474 115 G N 2.614 111.409 108.800 -0.009 0.000 2.268 115 G HA2 -0.271 3.689 3.960 0.000 0.000 0.240 115 G HA3 -0.271 3.689 3.960 0.000 0.000 0.240 115 G C 0.588 175.477 174.900 -0.019 0.000 1.010 115 G CA -0.259 44.833 45.100 -0.013 0.000 0.618 115 G HN 0.514 nan 8.290 nan 0.000 0.516 116 N N 1.693 120.383 118.700 -0.018 0.000 2.467 116 N HA 0.422 5.162 4.740 0.000 0.000 0.262 116 N C -0.939 174.555 175.510 -0.026 0.000 1.234 116 N CA -1.233 51.804 53.050 -0.022 0.000 0.952 116 N CB 0.843 39.319 38.487 -0.018 0.000 1.158 116 N HN 0.029 nan 8.380 nan 0.000 0.463 117 P HA -0.198 nan 4.420 nan 0.000 0.214 117 P C 1.375 178.657 177.300 -0.032 0.000 1.164 117 P CA 1.471 64.544 63.100 -0.045 0.000 0.942 117 P CB 0.183 31.855 31.700 -0.047 0.000 0.791 118 I N -0.342 120.216 120.570 -0.019 0.000 2.127 118 I HA -0.181 3.989 4.170 0.000 0.000 0.241 118 I C -0.406 175.710 176.117 -0.001 0.000 1.075 118 I CA 2.084 63.379 61.300 -0.007 0.000 1.334 118 I CB -2.068 35.930 38.000 -0.003 0.000 1.040 118 I HN 0.120 nan 8.210 nan 0.000 0.405 119 P HA -0.090 nan 4.420 nan 0.000 0.220 119 P C 1.601 178.903 177.300 0.005 0.000 1.148 119 P CA 1.421 64.523 63.100 0.004 0.000 0.803 119 P CB 0.010 31.711 31.700 0.002 0.000 0.782 120 S N 0.360 116.058 115.700 -0.004 0.000 2.368 120 S HA -0.059 4.411 4.470 0.000 0.000 0.224 120 S C 2.240 176.844 174.600 0.005 0.000 1.029 120 S CA 1.320 59.517 58.200 -0.005 0.000 0.988 120 S CB -0.906 62.281 63.200 -0.022 0.000 0.838 120 S HN 0.198 nan 8.310 nan 0.000 0.462 121 A N 1.704 124.526 122.820 0.004 0.000 1.858 121 A HA -0.034 4.286 4.320 0.000 0.000 0.216 121 A C 2.075 179.679 177.584 0.032 0.000 1.190 121 A CA 1.224 53.276 52.037 0.026 0.000 0.617 121 A CB -0.801 18.213 19.000 0.024 0.000 0.827 121 A HN 0.461 nan 8.150 nan 0.000 0.443 122 I N -0.040 120.544 120.570 0.024 0.000 2.163 122 I HA -0.315 3.855 4.170 0.000 0.000 0.243 122 I C 2.865 178.997 176.117 0.026 0.000 1.085 122 I CA 1.264 62.579 61.300 0.024 0.000 1.347 122 I CB -0.380 37.634 38.000 0.023 0.000 1.044 122 I HN 0.353 nan 8.210 nan 0.000 0.408 123 A N 0.351 123.186 122.820 0.025 0.000 2.125 123 A HA 0.069 4.389 4.320 0.000 0.000 0.219 123 A C 2.065 179.666 177.584 0.029 0.000 1.156 123 A CA 1.592 53.645 52.037 0.028 0.000 0.671 123 A CB -0.478 18.536 19.000 0.024 0.000 0.794 123 A HN 0.465 nan 8.150 nan 0.000 0.459 124 A N -1.156 121.683 122.820 0.031 0.000 2.535 124 A HA 0.353 4.673 4.320 0.000 0.000 0.273 124 A C 0.562 178.167 177.584 0.036 0.000 1.267 124 A CA -0.076 51.983 52.037 0.036 0.000 0.940 124 A CB -0.285 18.744 19.000 0.048 0.000 1.101 124 A HN 0.368 nan 8.150 nan 0.000 0.521 125 N N 0.418 119.134 118.700 0.027 0.000 2.725 125 N HA -0.153 4.587 4.740 0.000 0.000 0.251 125 N C -0.062 175.465 175.510 0.028 0.000 1.031 125 N CA 1.284 54.344 53.050 0.016 0.000 0.720 125 N CB -0.985 37.503 38.487 0.002 0.000 0.930 125 N HN 0.665 nan 8.380 nan 0.000 0.543 126 S N -1.856 113.875 115.700 0.051 0.000 2.704 126 S HA 0.859 5.329 4.470 0.000 0.000 0.296 126 S C 0.355 175.014 174.600 0.098 0.000 1.138 126 S CA 0.115 58.368 58.200 0.088 0.000 0.875 126 S CB 2.183 65.478 63.200 0.158 0.000 1.151 126 S HN 0.318 nan 8.310 nan 0.000 0.500 127 G N 0.355 109.244 108.800 0.148 0.000 2.705 127 G HA2 0.644 4.604 3.960 0.000 0.000 0.299 127 G HA3 0.644 4.604 3.960 0.000 0.000 0.299 127 G C -1.282 173.747 174.900 0.214 0.000 1.315 127 G CA -0.742 44.441 45.100 0.139 0.000 1.045 127 G HN 0.606 nan 8.290 nan 0.000 0.517 128 I N 0.484 121.138 120.570 0.140 0.000 2.396 128 I HA 0.494 4.664 4.170 0.000 0.000 0.292 128 I C -0.209 176.005 176.117 0.162 0.000 0.999 128 I CA -0.194 61.147 61.300 0.068 0.000 1.310 128 I CB 0.855 38.861 38.000 0.011 0.000 1.404 128 I HN 0.578 nan 8.210 nan 0.000 0.496 129 Y N 0.000 120.299 120.300 -0.001 0.000 2.660 129 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 129 Y CA 0.000 58.099 58.100 -0.001 0.000 1.940 129 Y CB 0.000 38.459 38.460 -0.001 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758