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 2c4q_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 0.067 0.000 1.274 1 A CA 0.000 52.067 52.037 0.051 0.000 0.836 1 A CB 0.000 19.029 19.000 0.048 0.000 0.831 2 S N -0.496 115.254 115.700 0.084 0.000 2.852 2 S HA 0.194 4.664 4.470 0.000 0.000 0.302 2 S C -0.576 174.106 174.600 0.137 0.000 0.615 2 S CA 0.361 58.631 58.200 0.117 0.000 0.649 2 S CB -0.650 62.622 63.200 0.120 0.000 0.887 2 S HN 1.991 nan 8.310 nan 0.000 0.603 3 N N 3.338 122.126 118.700 0.146 0.000 2.398 3 N HA 0.103 4.843 4.740 0.000 0.000 0.188 3 N C 0.115 175.799 175.510 0.289 0.000 1.122 3 N CA -0.069 53.077 53.050 0.159 0.000 0.866 3 N CB -0.143 38.406 38.487 0.103 0.000 0.970 3 N HN 0.434 nan 8.380 nan 0.000 0.462 4 F N 3.355 123.356 119.950 0.085 0.000 2.652 4 F HA 0.290 4.817 4.527 0.000 0.000 0.352 4 F C 0.215 176.083 175.800 0.115 0.000 1.259 4 F CA -1.032 56.999 58.000 0.051 0.000 1.249 4 F CB -1.166 37.744 39.000 -0.150 0.000 1.628 4 F HN -0.002 nan 8.300 nan 0.000 0.654 5 T N 0.930 115.794 114.554 0.516 0.000 2.907 5 T HA 0.528 4.878 4.350 0.000 0.000 0.290 5 T C -0.428 174.602 174.700 0.549 0.000 1.066 5 T CA -1.068 61.240 62.100 0.347 0.000 1.012 5 T CB 1.891 70.901 68.868 0.236 0.000 1.184 5 T HN 0.458 nan 8.240 nan 0.000 0.522 6 Q N 0.713 120.717 119.800 0.340 0.000 2.354 6 Q HA 0.614 4.954 4.340 0.000 0.000 0.244 6 Q C -0.838 175.362 176.000 0.332 0.000 0.969 6 Q CA -0.829 55.167 55.803 0.322 0.000 0.885 6 Q CB 0.407 29.217 28.738 0.121 0.000 1.241 6 Q HN 0.771 nan 8.270 nan 0.000 0.461 7 F N -2.596 117.369 119.950 0.025 0.000 2.711 7 F HA 0.599 5.126 4.527 -0.000 0.000 0.313 7 F C -1.635 174.118 175.800 -0.079 0.000 1.141 7 F CA -1.639 56.335 58.000 -0.044 0.000 0.941 7 F CB 0.776 39.718 39.000 -0.096 0.000 1.349 7 F HN 0.278 nan 8.300 nan 0.000 0.464 8 V N 3.366 123.302 119.914 0.035 0.000 2.389 8 V HA 0.114 4.234 4.120 0.000 0.000 0.264 8 V C 0.722 176.775 176.094 -0.067 0.000 1.049 8 V CA -0.140 62.105 62.300 -0.092 0.000 0.932 8 V CB 0.624 32.430 31.823 -0.028 0.000 1.011 8 V HN 0.892 nan 8.190 nan 0.000 0.475 9 L N 6.693 127.746 121.223 -0.283 0.000 2.068 9 L HA 0.185 4.525 4.340 0.000 0.000 0.204 9 L C 0.777 177.582 176.870 -0.109 0.000 1.076 9 L CA 1.837 56.567 54.840 -0.182 0.000 0.753 9 L CB 0.412 42.269 42.059 -0.337 0.000 0.910 9 L HN 0.430 nan 8.230 nan 0.000 0.439 10 V N 1.253 121.056 119.914 -0.184 0.000 2.378 10 V HA 0.309 4.429 4.120 0.000 0.000 0.288 10 V C -1.059 174.977 176.094 -0.097 0.000 1.016 10 V CA -0.885 61.341 62.300 -0.123 0.000 0.840 10 V CB 1.151 32.879 31.823 -0.159 0.000 0.994 10 V HN 0.143 nan 8.190 nan 0.000 0.431 11 D N 4.189 124.558 120.400 -0.052 0.000 2.359 11 D HA 0.244 4.884 4.640 0.000 0.000 0.230 11 D C 0.017 176.298 176.300 -0.031 0.000 1.118 11 D CA -0.201 53.776 54.000 -0.039 0.000 0.844 11 D CB 0.760 41.547 40.800 -0.021 0.000 1.059 11 D HN 0.437 nan 8.370 nan 0.000 0.493 12 N N 2.878 121.557 118.700 -0.035 0.000 2.610 12 N HA 0.264 5.004 4.740 0.000 0.000 0.309 12 N C 0.156 175.654 175.510 -0.021 0.000 1.536 12 N CA -0.282 52.753 53.050 -0.024 0.000 0.954 12 N CB 1.005 39.476 38.487 -0.026 0.000 1.310 12 N HN 0.649 nan 8.380 nan 0.000 0.502 13 G N 0.577 109.366 108.800 -0.018 0.000 2.296 13 G HA2 -0.209 3.751 3.960 0.000 0.000 0.263 13 G HA3 -0.209 3.751 3.960 0.000 0.000 0.263 13 G C 1.195 176.085 174.900 -0.018 0.000 0.887 13 G CA 0.513 45.604 45.100 -0.015 0.000 1.318 13 G HN 0.647 nan 8.290 nan 0.000 0.403 14 G N 0.684 109.472 108.800 -0.020 0.000 2.271 14 G HA2 -0.027 3.933 3.960 0.000 0.000 0.277 14 G HA3 -0.027 3.933 3.960 0.000 0.000 0.277 14 G C 0.862 175.747 174.900 -0.024 0.000 1.004 14 G CA 1.906 46.993 45.100 -0.022 0.000 0.679 14 G HN 2.663 nan 8.290 nan 0.000 0.540 15 T N -4.439 110.100 114.554 -0.024 0.000 2.906 15 T HA 0.652 5.002 4.350 0.000 0.000 0.302 15 T C 0.851 175.536 174.700 -0.027 0.000 1.002 15 T CA 0.512 62.599 62.100 -0.023 0.000 0.988 15 T CB 1.486 70.344 68.868 -0.017 0.000 0.972 15 T HN 1.987 nan 8.240 nan 0.000 0.447 16 G N 2.510 111.291 108.800 -0.033 0.000 2.141 16 G HA2 -0.178 3.782 3.960 0.000 0.000 0.231 16 G HA3 -0.178 3.782 3.960 0.000 0.000 0.231 16 G C -0.342 174.524 174.900 -0.056 0.000 0.984 16 G CA -0.308 44.770 45.100 -0.036 0.000 0.660 16 G HN 0.823 nan 8.290 nan 0.000 0.525 17 D N -0.280 120.081 120.400 -0.065 0.000 2.399 17 D HA 0.424 5.064 4.640 0.000 0.000 0.241 17 D C 0.553 176.767 176.300 -0.143 0.000 1.133 17 D CA 0.152 54.096 54.000 -0.093 0.000 0.890 17 D CB 1.603 42.356 40.800 -0.077 0.000 1.201 17 D HN 0.134 nan 8.370 nan 0.000 0.432 18 V N 2.533 122.316 119.914 -0.219 0.000 2.311 18 V HA 0.283 4.403 4.120 0.000 0.000 0.275 18 V C 0.449 176.338 176.094 -0.343 0.000 1.022 18 V CA -0.599 61.490 62.300 -0.351 0.000 0.830 18 V CB 0.860 32.281 31.823 -0.670 0.000 1.012 18 V HN 0.684 nan 8.190 nan 0.000 0.452 19 T N 2.332 116.725 114.554 -0.269 0.000 2.928 19 T HA 0.765 5.115 4.350 0.000 0.000 0.284 19 T C -0.570 173.950 174.700 -0.301 0.000 1.008 19 T CA -0.738 61.199 62.100 -0.272 0.000 1.057 19 T CB 2.101 70.872 68.868 -0.163 0.000 1.018 19 T HN 0.267 nan 8.240 nan 0.000 0.493 20 V N 1.146 120.816 119.914 -0.406 0.000 2.656 20 V HA 0.799 4.919 4.120 0.000 0.000 0.307 20 V C -0.258 175.780 176.094 -0.093 0.000 1.051 20 V CA -0.659 61.459 62.300 -0.303 0.000 0.893 20 V CB 1.625 33.134 31.823 -0.523 0.000 0.999 20 V HN 1.401 nan 8.190 nan 0.000 0.426 21 A N 6.691 129.566 122.820 0.091 0.000 2.380 21 A HA 0.968 5.288 4.320 0.000 0.000 0.315 21 A C -2.957 174.684 177.584 0.096 0.000 1.101 21 A CA -2.076 50.052 52.037 0.152 0.000 0.771 21 A CB 1.869 20.878 19.000 0.015 0.000 1.287 21 A HN 0.619 nan 8.150 nan 0.000 0.436 22 P HA 0.040 nan 4.420 nan 0.000 0.262 22 P C 0.541 177.587 177.300 -0.425 0.000 1.182 22 P CA 0.844 63.495 63.100 -0.749 0.000 0.761 22 P CB 0.806 31.742 31.700 -1.273 0.000 0.795 23 S N 1.054 116.573 115.700 -0.302 0.000 2.679 23 S HA 0.247 4.717 4.470 0.000 0.000 0.258 23 S C 0.316 174.875 174.600 -0.067 0.000 1.068 23 S CA -0.168 57.953 58.200 -0.132 0.000 1.115 23 S CB 0.041 63.222 63.200 -0.031 0.000 1.078 23 S HN 0.430 nan 8.310 nan 0.000 0.603 24 N N -0.504 118.178 118.700 -0.030 0.000 3.049 24 N HA 0.364 5.104 4.740 0.000 0.000 0.244 24 N C -2.093 173.556 175.510 0.231 0.000 1.203 24 N CA -0.471 52.630 53.050 0.085 0.000 0.945 24 N CB 1.224 39.760 38.487 0.082 0.000 1.616 24 N HN 0.038 nan 8.380 nan 0.000 0.505 25 F N 1.085 121.084 119.950 0.083 0.000 2.859 25 F HA 0.537 5.064 4.527 0.000 0.000 0.324 25 F C 0.134 175.951 175.800 0.028 0.000 1.158 25 F CA -0.405 57.643 58.000 0.079 0.000 1.147 25 F CB -0.185 38.909 39.000 0.155 0.000 1.137 25 F HN 0.566 nan 8.300 nan 0.000 0.516 26 A N 1.073 124.016 122.820 0.204 0.000 2.498 26 A HA 0.272 4.592 4.320 0.000 0.000 0.239 26 A C 0.974 178.596 177.584 0.063 0.000 1.068 26 A CA 0.518 52.603 52.037 0.079 0.000 0.766 26 A CB -0.132 18.906 19.000 0.063 0.000 1.003 26 A HN 0.490 nan 8.150 nan 0.000 0.497 27 N N 0.541 119.239 118.700 -0.004 0.000 2.747 27 N HA -0.222 4.519 4.740 0.000 0.000 0.249 27 N C 0.889 176.397 175.510 -0.003 0.000 1.107 27 N CA 2.038 55.083 53.050 -0.009 0.000 0.707 27 N CB -1.511 36.987 38.487 0.019 0.000 1.054 27 N HN 2.114 nan 8.380 nan 0.000 0.555 28 G N -1.841 106.925 108.800 -0.057 0.000 2.166 28 G HA2 -0.328 3.632 3.960 0.000 0.000 0.260 28 G HA3 -0.328 3.632 3.960 0.000 0.000 0.260 28 G C -0.004 175.038 174.900 0.237 0.000 0.986 28 G CA 0.502 45.595 45.100 -0.012 0.000 0.683 28 G HN 0.491 nan 8.290 nan 0.000 0.527 29 V N 0.946 121.021 119.914 0.269 0.000 2.334 29 V HA 0.730 4.850 4.120 0.000 0.000 0.281 29 V C 0.744 176.954 176.094 0.193 0.000 1.016 29 V CA -0.455 61.971 62.300 0.210 0.000 0.832 29 V CB 1.253 33.159 31.823 0.139 0.000 0.999 29 V HN 0.980 nan 8.190 nan 0.000 0.439 30 A N 4.539 127.305 122.820 -0.090 0.000 2.409 30 A HA 0.584 4.904 4.320 0.000 0.000 0.262 30 A C 0.052 177.504 177.584 -0.220 0.000 1.113 30 A CA -0.147 51.517 52.037 -0.622 0.000 0.790 30 A CB 0.388 18.530 19.000 -1.430 0.000 1.046 30 A HN 0.848 nan 8.150 nan 0.000 0.496 31 E N 2.332 122.460 120.200 -0.120 0.000 2.256 31 E HA 0.505 4.855 4.350 0.000 0.000 0.267 31 E C -1.609 175.037 176.600 0.077 0.000 0.892 31 E CA -0.572 55.894 56.400 0.109 0.000 0.775 31 E CB 1.277 31.051 29.700 0.123 0.000 1.207 31 E HN 0.755 nan 8.360 nan 0.000 0.420 32 W N 5.003 126.407 121.300 0.173 0.000 3.022 32 W HA 0.494 5.154 4.660 0.000 0.000 0.335 32 W C -0.351 176.199 176.519 0.051 0.000 1.133 32 W CA -0.691 56.725 57.345 0.118 0.000 1.219 32 W CB 1.692 31.238 29.460 0.144 0.000 1.409 32 W HN 0.492 nan 8.180 nan 0.000 0.507 33 I N -0.285 120.418 120.570 0.222 0.000 3.095 33 I HA 0.651 4.821 4.170 0.000 0.000 0.310 33 I C -0.004 176.155 176.117 0.070 0.000 1.196 33 I CA -0.878 60.502 61.300 0.135 0.000 0.985 33 I CB 2.002 40.060 38.000 0.097 0.000 1.250 33 I HN 0.207 nan 8.210 nan 0.000 0.446 34 S N 1.690 117.428 115.700 0.064 0.000 2.652 34 S HA 0.383 4.853 4.470 0.000 0.000 0.270 34 S C 0.156 174.767 174.600 0.018 0.000 1.243 34 S CA -0.695 57.512 58.200 0.012 0.000 0.999 34 S CB 1.295 64.514 63.200 0.031 0.000 0.973 34 S HN 0.629 nan 8.310 nan 0.000 0.544 35 S N 2.825 118.521 115.700 -0.007 0.000 3.829 35 S HA 0.272 4.742 4.470 0.000 0.000 0.250 35 S C -0.164 174.439 174.600 0.006 0.000 1.263 35 S CA -0.487 57.711 58.200 -0.004 0.000 0.955 35 S CB -1.402 61.788 63.200 -0.017 0.000 1.611 35 S HN 0.590 nan 8.310 nan 0.000 0.483 36 N N 0.436 119.146 118.700 0.016 0.000 2.972 36 N HA 0.301 5.041 4.740 0.000 0.000 0.262 36 N C -0.743 174.772 175.510 0.009 0.000 1.478 36 N CA -0.620 52.438 53.050 0.015 0.000 0.841 36 N CB 1.588 40.093 38.487 0.029 0.000 1.512 36 N HN 0.454 nan 8.380 nan 0.000 0.548 37 S N -0.126 115.575 115.700 0.002 0.000 2.576 37 S HA 0.206 4.676 4.470 0.000 0.000 0.276 37 S C 1.161 175.763 174.600 0.003 0.000 1.339 37 S CA -0.257 57.943 58.200 0.000 0.000 1.039 37 S CB 1.696 64.892 63.200 -0.006 0.000 0.902 37 S HN 0.556 nan 8.310 nan 0.000 0.516 38 R N 1.675 122.180 120.500 0.008 0.000 2.170 38 R HA -0.119 4.221 4.340 0.000 0.000 0.242 38 R C 2.369 178.673 176.300 0.006 0.000 1.145 38 R CA 1.877 57.985 56.100 0.014 0.000 0.984 38 R CB -0.883 29.427 30.300 0.018 0.000 0.869 38 R HN 0.905 nan 8.270 nan 0.000 0.455 39 S N -1.233 114.465 115.700 -0.004 0.000 2.489 39 S HA -0.052 4.418 4.470 0.000 0.000 0.228 39 S C 1.265 175.840 174.600 -0.040 0.000 0.995 39 S CA 0.472 58.664 58.200 -0.014 0.000 0.934 39 S CB 0.143 63.335 63.200 -0.013 0.000 0.771 39 S HN 0.429 nan 8.310 nan 0.000 0.522 40 Q N 0.504 120.278 119.800 -0.043 0.000 2.159 40 Q HA 0.506 4.846 4.340 0.000 0.000 0.217 40 Q C 0.045 176.005 176.000 -0.067 0.000 0.818 40 Q CA -0.156 55.602 55.803 -0.075 0.000 1.008 40 Q CB 1.117 29.818 28.738 -0.062 0.000 1.148 40 Q HN 0.626 nan 8.270 nan 0.000 0.491 41 A N 0.346 123.149 122.820 -0.028 0.000 2.316 41 A HA 0.460 4.780 4.320 0.000 0.000 0.284 41 A C -0.954 176.640 177.584 0.015 0.000 1.115 41 A CA -0.330 51.727 52.037 0.033 0.000 0.812 41 A CB 0.280 19.313 19.000 0.056 0.000 1.064 41 A HN 0.178 nan 8.150 nan 0.000 0.489 42 Y N 0.697 120.971 120.300 -0.043 0.000 2.336 42 Y HA 0.413 4.963 4.550 0.000 0.000 0.331 42 Y C 0.769 176.667 175.900 -0.003 0.000 1.211 42 Y CA 0.885 58.959 58.100 -0.043 0.000 1.346 42 Y CB 0.893 39.314 38.460 -0.064 0.000 1.271 42 Y HN 0.658 nan 8.280 nan 0.000 0.538 43 K N 1.595 122.093 120.400 0.163 0.000 2.468 43 K HA 0.728 5.048 4.320 0.000 0.000 0.252 43 K C -2.181 174.531 176.600 0.187 0.000 0.932 43 K CA -0.621 55.765 56.287 0.164 0.000 0.794 43 K CB 1.618 34.193 32.500 0.125 0.000 1.241 43 K HN 0.463 nan 8.250 nan 0.000 0.428 44 V N 2.560 122.631 119.914 0.261 0.000 2.638 44 V HA 0.502 4.622 4.120 0.000 0.000 0.306 44 V C -0.596 175.757 176.094 0.432 0.000 1.052 44 V CA -0.697 61.772 62.300 0.282 0.000 0.885 44 V CB 1.861 33.807 31.823 0.205 0.000 0.999 44 V HN 0.993 nan 8.190 nan 0.000 0.424 45 T N 0.493 115.246 114.554 0.332 0.000 2.900 45 T HA 0.756 5.106 4.350 0.000 0.000 0.295 45 T C -0.901 173.975 174.700 0.293 0.000 1.044 45 T CA -0.745 61.557 62.100 0.336 0.000 0.995 45 T CB 1.757 70.756 68.868 0.218 0.000 1.072 45 T HN 0.900 nan 8.240 nan 0.000 0.473 46 C N 2.534 122.006 119.300 0.286 0.000 2.880 46 C HA 0.929 5.389 4.460 0.000 0.000 0.320 46 C C -0.938 174.136 174.990 0.140 0.000 1.176 46 C CA 0.189 59.341 59.018 0.222 0.000 1.390 46 C CB 0.743 28.654 27.740 0.285 0.000 1.846 46 C HN 1.525 nan 8.230 nan 0.000 0.478 47 S N 3.519 119.294 115.700 0.125 0.000 2.547 47 S HA 0.848 5.318 4.470 0.000 0.000 0.270 47 S C -1.595 172.997 174.600 -0.013 0.000 1.150 47 S CA -0.590 57.653 58.200 0.071 0.000 0.850 47 S CB 1.242 64.485 63.200 0.071 0.000 1.118 47 S HN 1.224 nan 8.310 nan 0.000 0.461 48 V N 1.740 121.587 119.914 -0.111 0.000 2.656 48 V HA 0.848 4.968 4.120 0.000 0.000 0.307 48 V C -0.189 175.789 176.094 -0.194 0.000 1.051 48 V CA -0.804 61.303 62.300 -0.321 0.000 0.893 48 V CB 1.626 33.123 31.823 -0.542 0.000 0.999 48 V HN 1.180 nan 8.190 nan 0.000 0.426 49 R N 2.843 123.231 120.500 -0.187 0.000 2.698 49 R HA 0.588 4.928 4.340 0.000 0.000 0.275 49 R C -1.021 175.211 176.300 -0.113 0.000 1.001 49 R CA -0.807 55.225 56.100 -0.114 0.000 0.896 49 R CB 2.136 32.396 30.300 -0.067 0.000 1.218 49 R HN 0.667 nan 8.270 nan 0.000 0.462 50 Q N 1.996 121.743 119.800 -0.087 0.000 2.844 50 Q HA 0.088 4.428 4.340 0.000 0.000 0.235 50 Q C 0.506 176.474 176.000 -0.052 0.000 1.336 50 Q CA -0.000 55.758 55.803 -0.076 0.000 1.026 50 Q CB 0.628 29.324 28.738 -0.070 0.000 1.513 50 Q HN 0.828 nan 8.270 nan 0.000 0.577 51 S N 0.523 116.196 115.700 -0.045 0.000 2.440 51 S HA -0.133 4.337 4.470 0.000 0.000 0.240 51 S C 0.897 175.486 174.600 -0.018 0.000 1.014 51 S CA 0.991 59.176 58.200 -0.026 0.000 0.980 51 S CB 0.014 63.205 63.200 -0.016 0.000 0.775 51 S HN 0.452 nan 8.310 nan 0.000 0.499 52 S N -1.510 114.178 115.700 -0.021 0.000 2.794 52 S HA 0.756 5.226 4.470 0.000 0.000 0.299 52 S C 0.832 175.418 174.600 -0.022 0.000 1.179 52 S CA -0.156 58.036 58.200 -0.013 0.000 0.838 52 S CB 0.779 63.979 63.200 0.000 0.000 1.206 52 S HN 0.439 nan 8.310 nan 0.000 0.523 53 A N 0.485 123.297 122.820 -0.012 0.000 1.930 53 A HA 0.081 4.401 4.320 0.000 0.000 0.217 53 A C 1.616 179.174 177.584 -0.043 0.000 1.175 53 A CA 1.321 53.347 52.037 -0.019 0.000 0.627 53 A CB -0.622 18.379 19.000 0.002 0.000 0.815 53 A HN 0.788 nan 8.150 nan 0.000 0.443 54 Q N -0.717 119.067 119.800 -0.027 0.000 2.172 54 Q HA 0.252 4.592 4.340 0.000 0.000 0.217 54 Q C -0.953 175.005 176.000 -0.069 0.000 0.832 54 Q CA -0.191 55.572 55.803 -0.068 0.000 1.010 54 Q CB 0.374 29.145 28.738 0.055 0.000 1.133 54 Q HN 0.677 nan 8.270 nan 0.000 0.489 55 N N 0.327 118.998 118.700 -0.048 0.000 2.242 55 N HA 0.474 5.214 4.740 0.000 0.000 0.292 55 N C -1.284 174.200 175.510 -0.043 0.000 1.125 55 N CA -0.702 52.332 53.050 -0.028 0.000 0.783 55 N CB 1.868 40.357 38.487 0.004 0.000 1.558 55 N HN -0.112 nan 8.380 nan 0.000 0.472 56 R N 1.198 121.679 120.500 -0.032 0.000 2.599 56 R HA 0.412 4.752 4.340 0.000 0.000 0.295 56 R C -1.089 175.194 176.300 -0.030 0.000 0.963 56 R CA -0.738 55.323 56.100 -0.064 0.000 0.883 56 R CB 2.100 32.350 30.300 -0.082 0.000 1.171 56 R HN 0.371 nan 8.270 nan 0.000 0.450 57 K N 2.786 123.138 120.400 -0.080 0.000 2.426 57 K HA 0.305 4.625 4.320 0.000 0.000 0.254 57 K C -1.525 175.036 176.600 -0.066 0.000 0.936 57 K CA -0.580 55.702 56.287 -0.009 0.000 0.801 57 K CB 1.053 33.555 32.500 0.004 0.000 1.139 57 K HN 0.434 nan 8.250 nan 0.000 0.424 58 Y N 1.401 121.708 120.300 0.010 0.000 2.320 58 Y HA 0.258 4.808 4.550 0.000 0.000 0.334 58 Y C 0.129 176.042 175.900 0.022 0.000 1.055 58 Y CA -0.227 57.882 58.100 0.015 0.000 1.143 58 Y CB 2.210 40.675 38.460 0.007 0.000 1.193 58 Y HN 0.401 nan 8.280 nan 0.000 0.477 59 T N 5.719 120.370 114.554 0.162 0.000 2.791 59 T HA 0.599 4.949 4.350 0.000 0.000 0.288 59 T C -0.470 174.310 174.700 0.133 0.000 0.999 59 T CA -0.476 61.696 62.100 0.120 0.000 0.952 59 T CB 0.135 69.052 68.868 0.081 0.000 0.938 59 T HN 0.362 nan 8.240 nan 0.000 0.444 60 I N 2.958 123.599 120.570 0.118 0.000 2.509 60 I HA 0.553 4.723 4.170 0.000 0.000 0.293 60 I C -0.128 176.053 176.117 0.107 0.000 1.020 60 I CA -0.876 60.491 61.300 0.112 0.000 1.088 60 I CB 2.105 40.151 38.000 0.077 0.000 1.267 60 I HN 0.291 nan 8.210 nan 0.000 0.430 61 K N 5.501 125.977 120.400 0.127 0.000 2.443 61 K HA 0.759 5.079 4.320 0.000 0.000 0.252 61 K C -1.993 174.692 176.600 0.142 0.000 0.933 61 K CA -0.507 55.862 56.287 0.136 0.000 0.792 61 K CB 2.474 35.062 32.500 0.148 0.000 1.185 61 K HN 0.424 nan 8.250 nan 0.000 0.425 62 V N 3.087 123.079 119.914 0.131 0.000 2.656 62 V HA 0.385 4.505 4.120 0.000 0.000 0.307 62 V C -1.017 175.129 176.094 0.087 0.000 1.051 62 V CA -0.808 61.562 62.300 0.116 0.000 0.893 62 V CB 1.911 33.793 31.823 0.098 0.000 0.999 62 V HN 0.824 nan 8.190 nan 0.000 0.426 63 E N 2.712 122.940 120.200 0.046 0.000 2.191 63 E HA 0.559 4.909 4.350 0.000 0.000 0.263 63 E C -1.483 175.016 176.600 -0.169 0.000 0.881 63 E CA -0.527 55.811 56.400 -0.104 0.000 0.757 63 E CB 2.534 32.177 29.700 -0.096 0.000 1.147 63 E HN 0.440 nan 8.360 nan 0.000 0.414 64 V N 5.732 125.498 119.914 -0.247 0.000 2.347 64 V HA 0.355 4.475 4.120 0.000 0.000 0.280 64 V C -2.059 173.751 176.094 -0.474 0.000 1.021 64 V CA -1.625 60.454 62.300 -0.368 0.000 0.847 64 V CB 1.127 32.883 31.823 -0.113 0.000 0.990 64 V HN 0.560 nan 8.190 nan 0.000 0.444 65 P HA 0.429 nan 4.420 nan 0.000 0.285 65 P C -1.299 175.621 177.300 -0.633 0.000 1.269 65 P CA -1.018 61.738 63.100 -0.573 0.000 0.844 65 P CB 2.005 33.412 31.700 -0.489 0.000 1.094 66 K N 2.421 122.340 120.400 -0.801 0.000 2.347 66 K HA 0.296 4.616 4.320 0.000 0.000 0.262 66 K C -0.389 175.866 176.600 -0.575 0.000 1.052 66 K CA -0.809 54.925 56.287 -0.922 0.000 0.946 66 K CB -0.590 30.747 32.500 -1.938 0.000 1.220 66 K HN 0.323 nan 8.250 nan 0.000 0.450 67 V N 1.594 121.290 119.914 -0.363 0.000 2.811 67 V HA 0.829 4.949 4.120 0.000 0.000 0.302 67 V C 0.083 176.067 176.094 -0.184 0.000 1.063 67 V CA -0.148 62.012 62.300 -0.232 0.000 1.088 67 V CB 0.643 32.376 31.823 -0.149 0.000 0.982 67 V HN 0.800 nan 8.190 nan 0.000 0.485 68 A N 3.058 125.797 122.820 -0.136 0.000 2.610 68 A HA 0.782 5.103 4.320 0.000 0.000 0.291 68 A C -0.357 177.190 177.584 -0.062 0.000 1.086 68 A CA -0.553 51.428 52.037 -0.093 0.000 0.677 68 A CB 1.511 20.454 19.000 -0.095 0.000 1.278 68 A HN 0.950 nan 8.150 nan 0.000 0.414 69 T N 1.611 116.140 114.554 -0.041 0.000 2.770 69 T HA 0.562 4.912 4.350 0.000 0.000 0.283 69 T C -0.371 174.317 174.700 -0.020 0.000 0.988 69 T CA -0.124 61.959 62.100 -0.028 0.000 0.957 69 T CB 1.018 69.873 68.868 -0.022 0.000 0.930 69 T HN 0.633 nan 8.240 nan 0.000 0.443 70 Q N 2.151 121.942 119.800 -0.016 0.000 2.312 70 Q HA 0.454 4.794 4.340 0.000 0.000 0.263 70 Q C -1.010 174.988 176.000 -0.004 0.000 0.995 70 Q CA -0.659 55.139 55.803 -0.008 0.000 0.853 70 Q CB 1.255 29.990 28.738 -0.006 0.000 1.300 70 Q HN 0.508 nan 8.270 nan 0.000 0.448 71 T N 3.144 117.697 114.554 -0.001 0.000 2.738 71 T HA 0.392 4.742 4.350 0.000 0.000 0.298 71 T C -0.784 173.918 174.700 0.003 0.000 0.962 71 T CA -0.365 61.735 62.100 0.000 0.000 0.972 71 T CB 0.531 69.400 68.868 0.001 0.000 0.928 71 T HN 0.346 nan 8.240 nan 0.000 0.474 72 V N 2.407 122.322 119.914 0.002 0.000 2.487 72 V HA 0.670 4.790 4.120 0.000 0.000 0.298 72 V C 1.053 177.149 176.094 0.003 0.000 1.028 72 V CA -0.741 61.562 62.300 0.004 0.000 0.860 72 V CB 1.229 33.054 31.823 0.004 0.000 0.991 72 V HN 1.083 nan 8.190 nan 0.000 0.427 73 G N 3.376 112.179 108.800 0.004 0.000 2.305 73 G HA2 0.048 4.008 3.960 0.000 0.000 0.287 73 G HA3 0.048 4.008 3.960 0.000 0.000 0.287 73 G C 1.150 176.051 174.900 0.003 0.000 1.036 73 G CA 0.635 45.737 45.100 0.003 0.000 0.887 73 G HN 2.417 nan 8.290 nan 0.000 0.505 74 G N -3.289 105.513 108.800 0.002 0.000 2.155 74 G HA2 0.010 3.970 3.960 0.000 0.000 0.257 74 G HA3 0.010 3.970 3.960 0.000 0.000 0.257 74 G C 0.308 175.208 174.900 0.001 0.000 0.983 74 G CA 0.744 45.845 45.100 0.002 0.000 0.676 74 G HN 1.730 nan 8.290 nan 0.000 0.528 75 V N 0.042 119.956 119.914 0.001 0.000 2.735 75 V HA 0.489 4.609 4.120 0.000 0.000 0.310 75 V C 0.090 176.183 176.094 -0.001 0.000 1.061 75 V CA -1.158 61.142 62.300 -0.000 0.000 0.913 75 V CB 2.000 33.823 31.823 -0.000 0.000 1.005 75 V HN 0.339 nan 8.190 nan 0.000 0.428 76 E N 4.320 124.518 120.200 -0.003 0.000 2.194 76 E HA 0.555 4.905 4.350 0.000 0.000 0.284 76 E C -1.241 175.355 176.600 -0.006 0.000 1.035 76 E CA -0.265 56.132 56.400 -0.005 0.000 0.836 76 E CB 1.430 31.127 29.700 -0.006 0.000 1.070 76 E HN 0.422 nan 8.360 nan 0.000 0.401 77 L N 4.746 125.964 121.223 -0.008 0.000 2.362 77 L HA 0.474 4.814 4.340 0.000 0.000 0.271 77 L C -2.271 174.590 176.870 -0.015 0.000 1.002 77 L CA -2.468 52.367 54.840 -0.009 0.000 0.818 77 L CB 2.090 44.145 42.059 -0.007 0.000 1.298 77 L HN 0.340 nan 8.230 nan 0.000 0.420 78 P HA 0.252 nan 4.420 nan 0.000 0.282 78 P C -0.879 176.403 177.300 -0.031 0.000 1.262 78 P CA -0.068 63.017 63.100 -0.026 0.000 0.773 78 P CB 2.461 34.148 31.700 -0.023 0.000 0.879 79 V N 2.472 122.360 119.914 -0.045 0.000 3.112 79 V HA 0.796 4.916 4.120 0.000 0.000 0.310 79 V C -1.522 174.519 176.094 -0.088 0.000 1.364 79 V CA -1.033 61.237 62.300 -0.050 0.000 1.058 79 V CB 2.182 33.986 31.823 -0.032 0.000 1.079 79 V HN 0.624 nan 8.190 nan 0.000 0.463 80 A N 0.567 123.331 122.820 -0.094 0.000 2.304 80 A HA 0.816 5.136 4.320 0.000 0.000 0.314 80 A C 0.774 178.272 177.584 -0.142 0.000 1.187 80 A CA 0.230 52.170 52.037 -0.162 0.000 0.810 80 A CB 1.283 20.184 19.000 -0.165 0.000 1.183 80 A HN 1.806 nan 8.150 nan 0.000 0.487 81 A N 3.149 125.828 122.820 -0.234 0.000 1.908 81 A HA 0.198 4.518 4.320 0.000 0.000 0.218 81 A C 0.864 178.459 177.584 0.018 0.000 1.181 81 A CA 1.736 53.688 52.037 -0.142 0.000 0.627 81 A CB -0.364 18.487 19.000 -0.248 0.000 0.818 81 A HN 1.459 nan 8.150 nan 0.000 0.445 82 W N -3.782 117.499 121.300 -0.033 0.000 2.937 82 W HA 0.723 5.383 4.660 0.000 0.000 0.360 82 W C -1.135 175.332 176.519 -0.087 0.000 1.215 82 W CA -1.143 56.187 57.345 -0.025 0.000 1.183 82 W CB 0.442 29.898 29.460 -0.005 0.000 1.458 82 W HN -0.070 nan 8.180 nan 0.000 0.574 83 R N 0.876 121.565 120.500 0.314 0.000 2.771 83 R HA 0.544 4.884 4.340 0.000 0.000 0.274 83 R C -0.875 175.390 176.300 -0.057 0.000 0.987 83 R CA -0.785 55.280 56.100 -0.058 0.000 0.908 83 R CB 2.604 32.653 30.300 -0.418 0.000 1.213 83 R HN 0.418 nan 8.270 nan 0.000 0.468 84 S N 1.412 117.011 115.700 -0.168 0.000 2.475 84 S HA 0.558 5.028 4.470 0.000 0.000 0.298 84 S C -1.464 172.944 174.600 -0.319 0.000 1.119 84 S CA -0.472 57.690 58.200 -0.064 0.000 1.085 84 S CB 0.480 63.742 63.200 0.103 0.000 1.028 84 S HN 0.398 nan 8.310 nan 0.000 0.489 85 Y N 3.401 123.748 120.300 0.078 0.000 2.350 85 Y HA 0.599 5.149 4.550 0.000 0.000 0.338 85 Y C -0.336 175.597 175.900 0.055 0.000 0.961 85 Y CA -1.029 57.109 58.100 0.063 0.000 1.100 85 Y CB 1.448 39.941 38.460 0.055 0.000 1.179 85 Y HN 0.532 nan 8.280 nan 0.000 0.454 86 L N 4.936 126.270 121.223 0.185 0.000 2.305 86 L HA 0.592 4.932 4.340 0.000 0.000 0.284 86 L C -1.326 175.621 176.870 0.127 0.000 1.013 86 L CA -0.508 54.410 54.840 0.129 0.000 0.819 86 L CB 0.770 42.884 42.059 0.091 0.000 1.227 86 L HN 0.587 nan 8.230 nan 0.000 0.417 87 N N 7.088 125.851 118.700 0.105 0.000 2.442 87 N HA 0.574 5.314 4.740 0.000 0.000 0.274 87 N C -1.152 174.399 175.510 0.068 0.000 1.002 87 N CA -0.308 52.796 53.050 0.089 0.000 0.910 87 N CB 1.979 40.513 38.487 0.078 0.000 1.244 87 N HN 0.764 nan 8.380 nan 0.000 0.492 88 M N -0.258 119.382 119.600 0.066 0.000 2.457 88 M HA 0.606 5.086 4.480 0.000 0.000 0.300 88 M C -1.166 175.172 176.300 0.063 0.000 1.141 88 M CA -0.624 54.709 55.300 0.055 0.000 0.901 88 M CB 2.787 35.411 32.600 0.041 0.000 1.687 88 M HN 0.050 nan 8.290 nan 0.000 0.449 89 E N 2.810 123.045 120.200 0.058 0.000 2.199 89 E HA 0.588 4.938 4.350 0.000 0.000 0.265 89 E C -1.868 174.774 176.600 0.071 0.000 0.882 89 E CA -0.957 55.485 56.400 0.071 0.000 0.759 89 E CB 3.200 32.935 29.700 0.057 0.000 1.148 89 E HN 0.664 nan 8.360 nan 0.000 0.412 90 L N 2.299 123.585 121.223 0.106 0.000 2.343 90 L HA 0.368 4.708 4.340 0.000 0.000 0.278 90 L C -0.946 176.007 176.870 0.138 0.000 0.996 90 L CA -0.095 54.804 54.840 0.099 0.000 0.831 90 L CB 1.801 43.899 42.059 0.064 0.000 1.232 90 L HN 0.360 nan 8.230 nan 0.000 0.413 91 T N 6.790 121.399 114.554 0.092 0.000 2.743 91 T HA 0.608 4.958 4.350 0.000 0.000 0.292 91 T C -0.090 174.659 174.700 0.083 0.000 0.972 91 T CA -0.016 62.135 62.100 0.084 0.000 0.967 91 T CB 0.328 69.229 68.868 0.056 0.000 0.926 91 T HN 0.407 nan 8.240 nan 0.000 0.459 92 I N 6.256 126.884 120.570 0.098 0.000 2.433 92 I HA 0.367 4.538 4.170 0.000 0.000 0.292 92 I C -2.128 174.023 176.117 0.057 0.000 1.001 92 I CA -2.838 58.513 61.300 0.085 0.000 1.119 92 I CB 2.438 40.508 38.000 0.117 0.000 1.289 92 I HN 0.325 nan 8.210 nan 0.000 0.438 93 P HA 0.123 nan 4.420 nan 0.000 0.271 93 P C 0.943 178.213 177.300 -0.050 0.000 1.218 93 P CA -0.183 62.950 63.100 0.056 0.000 0.780 93 P CB 1.014 32.828 31.700 0.190 0.000 0.901 94 I N -2.108 118.303 120.570 -0.264 0.000 2.700 94 I HA -0.172 3.998 4.170 0.000 0.000 0.261 94 I C 1.031 176.901 176.117 -0.413 0.000 1.219 94 I CA 1.346 62.417 61.300 -0.381 0.000 1.463 94 I CB -0.979 36.712 38.000 -0.515 0.000 1.092 94 I HN -0.006 nan 8.210 nan 0.000 0.452 95 F N 2.356 122.316 119.950 0.016 0.000 2.811 95 F HA 0.379 4.906 4.527 -0.000 0.000 0.301 95 F C 1.786 177.595 175.800 0.015 0.000 1.151 95 F CA -0.081 57.928 58.000 0.014 0.000 1.412 95 F CB -0.655 38.352 39.000 0.011 0.000 1.113 95 F HN 0.018 nan 8.300 nan 0.000 0.579 96 A N 1.067 123.961 122.820 0.123 0.000 2.454 96 A HA 0.410 4.730 4.320 0.000 0.000 0.260 96 A C 0.809 178.428 177.584 0.058 0.000 1.106 96 A CA -0.103 51.987 52.037 0.088 0.000 0.780 96 A CB -0.342 18.698 19.000 0.067 0.000 1.044 96 A HN 0.301 nan 8.150 nan 0.000 0.498 97 T N 0.784 115.371 114.554 0.055 0.000 2.770 97 T HA 0.167 4.517 4.350 0.000 0.000 0.281 97 T C 1.021 175.738 174.700 0.028 0.000 0.981 97 T CA -0.142 61.982 62.100 0.039 0.000 0.955 97 T CB 0.297 69.187 68.868 0.037 0.000 1.060 97 T HN 0.481 nan 8.240 nan 0.000 0.531 98 N N 0.660 119.373 118.700 0.021 0.000 2.166 98 N HA -0.092 4.648 4.740 0.000 0.000 0.186 98 N C 2.223 177.737 175.510 0.008 0.000 1.019 98 N CA 1.629 54.687 53.050 0.014 0.000 0.856 98 N CB -0.677 37.817 38.487 0.012 0.000 0.993 98 N HN 0.800 nan 8.380 nan 0.000 0.426 99 S N -0.137 115.569 115.700 0.010 0.000 2.428 99 S HA -0.037 4.433 4.470 0.000 0.000 0.230 99 S C 1.348 175.952 174.600 0.005 0.000 1.014 99 S CA 0.803 59.006 58.200 0.005 0.000 0.957 99 S CB -0.094 63.110 63.200 0.007 0.000 0.784 99 S HN 0.109 nan 8.310 nan 0.000 0.499 100 D N 1.217 121.625 120.400 0.014 0.000 2.144 100 D HA 0.018 4.658 4.640 0.000 0.000 0.200 100 D C 1.901 178.205 176.300 0.007 0.000 0.978 100 D CA 0.920 54.930 54.000 0.016 0.000 0.833 100 D CB -0.534 40.285 40.800 0.032 0.000 0.961 100 D HN 0.455 nan 8.370 nan 0.000 0.470 101 C N 0.727 120.029 119.300 0.003 0.000 2.450 101 C HA -0.006 4.454 4.460 0.000 0.000 0.279 101 C C 2.502 177.472 174.990 -0.032 0.000 1.335 101 C CA 0.125 59.135 59.018 -0.014 0.000 1.749 101 C CB -0.628 27.106 27.740 -0.009 0.000 1.963 101 C HN 0.386 nan 8.230 nan 0.000 0.501 102 E N 0.403 120.588 120.200 -0.024 0.000 2.150 102 E HA -0.183 4.167 4.350 0.000 0.000 0.193 102 E C 1.913 178.495 176.600 -0.030 0.000 0.985 102 E CA 0.739 57.121 56.400 -0.031 0.000 0.814 102 E CB -0.135 29.553 29.700 -0.021 0.000 0.752 102 E HN 0.425 nan 8.360 nan 0.000 0.466 103 L N 0.688 121.898 121.223 -0.021 0.000 2.093 103 L HA -0.128 4.212 4.340 0.000 0.000 0.208 103 L C 1.927 178.782 176.870 -0.024 0.000 1.085 103 L CA 1.392 56.222 54.840 -0.018 0.000 0.755 103 L CB -0.130 41.925 42.059 -0.008 0.000 0.904 103 L HN 0.146 nan 8.230 nan 0.000 0.435 104 I N -2.178 118.375 120.570 -0.030 0.000 2.252 104 I HA -0.240 3.930 4.170 0.000 0.000 0.245 104 I C 2.262 178.346 176.117 -0.055 0.000 1.102 104 I CA 0.757 62.034 61.300 -0.038 0.000 1.385 104 I CB -0.352 37.622 38.000 -0.045 0.000 1.064 104 I HN -0.006 nan 8.210 nan 0.000 0.414 105 V N 1.056 120.929 119.914 -0.068 0.000 2.343 105 V HA -0.277 3.843 4.120 0.000 0.000 0.247 105 V C 2.421 178.479 176.094 -0.060 0.000 1.051 105 V CA 1.823 64.076 62.300 -0.079 0.000 1.036 105 V CB -0.695 31.075 31.823 -0.089 0.000 0.654 105 V HN 0.382 nan 8.190 nan 0.000 0.451 106 K N 0.210 120.582 120.400 -0.046 0.000 2.097 106 K HA -0.118 4.202 4.320 0.000 0.000 0.206 106 K C 2.298 178.878 176.600 -0.032 0.000 1.049 106 K CA 1.421 57.687 56.287 -0.036 0.000 0.933 106 K CB -0.392 32.092 32.500 -0.028 0.000 0.717 106 K HN 0.483 nan 8.250 nan 0.000 0.442 107 A N 1.268 124.070 122.820 -0.030 0.000 1.902 107 A HA -0.142 4.178 4.320 0.000 0.000 0.217 107 A C 2.098 179.666 177.584 -0.028 0.000 1.181 107 A CA 1.391 53.413 52.037 -0.025 0.000 0.623 107 A CB -0.407 18.581 19.000 -0.021 0.000 0.818 107 A HN 0.179 nan 8.150 nan 0.000 0.443 108 M N -0.985 118.593 119.600 -0.036 0.000 2.229 108 M HA -0.182 4.298 4.480 0.000 0.000 0.264 108 M C 2.316 178.595 176.300 -0.036 0.000 1.063 108 M CA 1.372 56.649 55.300 -0.038 0.000 1.114 108 M CB -0.382 32.186 32.600 -0.053 0.000 1.387 108 M HN 0.510 nan 8.290 nan 0.000 0.420 109 Q N -0.267 119.510 119.800 -0.039 0.000 2.123 109 Q HA -0.037 4.303 4.340 0.000 0.000 0.199 109 Q C 2.248 178.232 176.000 -0.027 0.000 0.966 109 Q CA 1.303 57.084 55.803 -0.036 0.000 0.845 109 Q CB -0.265 28.449 28.738 -0.040 0.000 0.907 109 Q HN 0.644 nan 8.270 nan 0.000 0.439 110 G N 1.045 109.831 108.800 -0.024 0.000 2.421 110 G HA2 -0.216 3.744 3.960 0.000 0.000 0.217 110 G HA3 -0.216 3.744 3.960 0.000 0.000 0.217 110 G C 1.401 176.290 174.900 -0.018 0.000 1.143 110 G CA 0.319 45.407 45.100 -0.020 0.000 0.784 110 G HN 0.228 nan 8.290 nan 0.000 0.541 111 L N 0.086 121.298 121.223 -0.018 0.000 2.083 111 L HA 0.115 4.455 4.340 0.000 0.000 0.209 111 L C 2.172 179.034 176.870 -0.013 0.000 1.083 111 L CA 1.515 56.346 54.840 -0.015 0.000 0.752 111 L CB -0.089 41.962 42.059 -0.014 0.000 0.899 111 L HN 0.181 nan 8.230 nan 0.000 0.433 112 L N -0.846 120.369 121.223 -0.013 0.000 2.667 112 L HA 0.131 4.471 4.340 0.000 0.000 0.232 112 L C 0.842 177.706 176.870 -0.010 0.000 1.138 112 L CA -0.233 54.602 54.840 -0.010 0.000 0.921 112 L CB -0.324 41.730 42.059 -0.009 0.000 1.180 112 L HN 0.089 nan 8.230 nan 0.000 0.487 113 K N 1.377 121.769 120.400 -0.013 0.000 2.448 113 K HA -0.008 4.312 4.320 0.000 0.000 0.278 113 K C -0.244 176.350 176.600 -0.010 0.000 1.009 113 K CA -0.421 55.859 56.287 -0.012 0.000 0.995 113 K CB 0.563 33.055 32.500 -0.014 0.000 0.917 113 K HN -0.041 nan 8.250 nan 0.000 0.481 114 D N 2.428 122.823 120.400 -0.008 0.000 2.525 114 D HA 0.004 4.644 4.640 0.000 0.000 0.235 114 D C 1.103 177.397 176.300 -0.009 0.000 1.137 114 D CA 1.814 55.810 54.000 -0.007 0.000 0.868 114 D CB 0.880 41.677 40.800 -0.005 0.000 1.180 114 D HN 0.869 nan 8.370 nan 0.000 0.465 115 G N 2.576 111.370 108.800 -0.010 0.000 2.258 115 G HA2 -0.264 3.696 3.960 0.000 0.000 0.233 115 G HA3 -0.264 3.696 3.960 0.000 0.000 0.233 115 G C 0.571 175.459 174.900 -0.020 0.000 1.006 115 G CA -0.269 44.822 45.100 -0.014 0.000 0.620 115 G HN 0.513 nan 8.290 nan 0.000 0.511 116 N N 1.695 120.383 118.700 -0.019 0.000 2.467 116 N HA 0.428 5.168 4.740 0.000 0.000 0.262 116 N C -1.009 174.484 175.510 -0.029 0.000 1.234 116 N CA -1.189 51.847 53.050 -0.023 0.000 0.952 116 N CB 0.797 39.272 38.487 -0.019 0.000 1.158 116 N HN 0.033 nan 8.380 nan 0.000 0.463 117 P HA -0.172 nan 4.420 nan 0.000 0.212 117 P C 1.385 178.663 177.300 -0.036 0.000 1.174 117 P CA 1.421 64.492 63.100 -0.048 0.000 0.934 117 P CB 0.182 31.852 31.700 -0.050 0.000 0.791 118 I N -0.270 120.286 120.570 -0.023 0.000 2.127 118 I HA -0.182 3.988 4.170 0.000 0.000 0.241 118 I C -0.421 175.694 176.117 -0.005 0.000 1.075 118 I CA 2.039 63.333 61.300 -0.011 0.000 1.334 118 I CB -2.069 35.928 38.000 -0.006 0.000 1.040 118 I HN 0.124 nan 8.210 nan 0.000 0.405 119 P HA -0.067 nan 4.420 nan 0.000 0.223 119 P C 1.569 178.870 177.300 0.002 0.000 1.151 119 P CA 1.318 64.419 63.100 0.002 0.000 0.787 119 P CB 0.043 31.743 31.700 0.000 0.000 0.788 120 S N 0.276 115.972 115.700 -0.008 0.000 2.383 120 S HA -0.027 4.443 4.470 0.000 0.000 0.227 120 S C 2.206 176.805 174.600 -0.002 0.000 1.026 120 S CA 1.231 59.425 58.200 -0.010 0.000 0.981 120 S CB -0.789 62.394 63.200 -0.028 0.000 0.818 120 S HN 0.191 nan 8.310 nan 0.000 0.472 121 A N 1.660 124.477 122.820 -0.004 0.000 1.873 121 A HA 0.006 4.326 4.320 0.000 0.000 0.215 121 A C 2.053 179.653 177.584 0.027 0.000 1.186 121 A CA 1.086 53.132 52.037 0.016 0.000 0.616 121 A CB -0.745 18.262 19.000 0.013 0.000 0.823 121 A HN 0.455 nan 8.150 nan 0.000 0.442 122 I N -0.005 120.577 120.570 0.021 0.000 2.163 122 I HA -0.311 3.859 4.170 0.000 0.000 0.243 122 I C 2.868 179.001 176.117 0.026 0.000 1.085 122 I CA 1.269 62.583 61.300 0.024 0.000 1.347 122 I CB -0.329 37.685 38.000 0.024 0.000 1.044 122 I HN 0.350 nan 8.210 nan 0.000 0.408 123 A N 0.328 123.163 122.820 0.025 0.000 2.067 123 A HA 0.084 4.404 4.320 0.000 0.000 0.219 123 A C 2.183 179.784 177.584 0.029 0.000 1.158 123 A CA 1.513 53.567 52.037 0.028 0.000 0.661 123 A CB -0.471 18.543 19.000 0.023 0.000 0.801 123 A HN 0.446 nan 8.150 nan 0.000 0.452 124 A N -1.285 121.553 122.820 0.031 0.000 2.387 124 A HA 0.315 4.635 4.320 0.000 0.000 0.234 124 A C 0.684 178.291 177.584 0.038 0.000 1.253 124 A CA 0.116 52.176 52.037 0.037 0.000 0.894 124 A CB -0.317 18.711 19.000 0.047 0.000 0.963 124 A HN 0.402 nan 8.150 nan 0.000 0.508 125 N N 0.437 119.155 118.700 0.031 0.000 2.740 125 N HA -0.154 4.586 4.740 0.000 0.000 0.248 125 N C 0.005 175.535 175.510 0.033 0.000 1.062 125 N CA 1.203 54.266 53.050 0.021 0.000 0.704 125 N CB -1.183 37.309 38.487 0.009 0.000 0.968 125 N HN 0.868 nan 8.380 nan 0.000 0.547 126 S N -2.533 113.201 115.700 0.057 0.000 2.732 126 S HA 0.878 5.348 4.470 0.000 0.000 0.293 126 S C 0.509 175.170 174.600 0.101 0.000 1.159 126 S CA -0.139 58.114 58.200 0.089 0.000 0.847 126 S CB 2.331 65.631 63.200 0.167 0.000 1.169 126 S HN 0.202 nan 8.310 nan 0.000 0.501 127 G N -0.319 108.567 108.800 0.144 0.000 2.583 127 G HA2 0.593 4.553 3.960 0.000 0.000 0.280 127 G HA3 0.593 4.553 3.960 0.000 0.000 0.280 127 G C -0.732 174.280 174.900 0.187 0.000 1.376 127 G CA -0.873 44.307 45.100 0.134 0.000 1.043 127 G HN 0.621 nan 8.290 nan 0.000 0.538 128 I N 0.719 121.367 120.570 0.131 0.000 2.359 128 I HA 0.465 4.635 4.170 0.000 0.000 0.294 128 I C -0.412 175.789 176.117 0.140 0.000 0.987 128 I CA -0.415 60.914 61.300 0.048 0.000 1.225 128 I CB 0.487 38.491 38.000 0.007 0.000 1.366 128 I HN 0.671 nan 8.210 nan 0.000 0.466 129 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 129 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 129 Y CA 0.000 58.100 58.100 -0.000 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