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 1bms_1_B DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELNVA 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 0.000 177.607 177.584 0.038 0.000 1.274 1 A CA 0.000 52.058 52.037 0.035 0.000 0.836 1 A CB 0.000 19.025 19.000 0.042 0.000 0.831 2 S N 0.271 116.002 115.700 0.051 0.000 4.527 2 S HA 0.007 4.477 4.470 -0.000 0.000 0.065 2 S C -0.108 174.545 174.600 0.088 0.000 0.857 2 S CA 0.502 58.736 58.200 0.057 0.000 0.861 2 S CB -1.720 61.501 63.200 0.035 0.000 0.661 2 S HN 1.385 nan 8.310 nan 0.000 0.771 3 N N 1.620 120.391 118.700 0.117 0.000 2.398 3 N HA 0.028 4.768 4.740 -0.000 0.000 0.188 3 N C 0.329 176.026 175.510 0.312 0.000 1.122 3 N CA -0.243 52.904 53.050 0.162 0.000 0.866 3 N CB 0.060 38.626 38.487 0.132 0.000 0.970 3 N HN 0.457 nan 8.380 nan 0.000 0.462 4 F N 4.081 124.056 119.950 0.041 0.000 2.678 4 F HA 0.167 4.694 4.527 -0.000 0.000 0.358 4 F C 0.363 176.198 175.800 0.058 0.000 1.256 4 F CA -0.768 57.227 58.000 -0.008 0.000 1.278 4 F CB -1.154 37.651 39.000 -0.324 0.000 1.681 4 F HN -0.019 nan 8.300 nan 0.000 0.661 5 T N 0.560 115.359 114.554 0.408 0.000 2.887 5 T HA 0.333 4.683 4.350 -0.000 0.000 0.292 5 T C -0.416 174.583 174.700 0.498 0.000 1.087 5 T CA -0.996 61.254 62.100 0.249 0.000 1.009 5 T CB 1.834 70.807 68.868 0.175 0.000 1.203 5 T HN 0.428 nan 8.240 nan 0.000 0.518 6 Q N 0.592 120.563 119.800 0.285 0.000 2.395 6 Q HA 0.463 4.803 4.340 -0.000 0.000 0.271 6 Q C -1.176 175.017 176.000 0.322 0.000 1.026 6 Q CA -0.350 55.615 55.803 0.270 0.000 0.900 6 Q CB 0.165 28.960 28.738 0.096 0.000 1.266 6 Q HN 0.690 nan 8.270 nan 0.000 0.430 7 F N -0.709 119.260 119.950 0.032 0.000 2.713 7 F HA 0.494 5.021 4.527 -0.000 0.000 0.311 7 F C -1.821 173.932 175.800 -0.079 0.000 1.141 7 F CA -1.334 56.639 58.000 -0.043 0.000 0.939 7 F CB 0.709 39.652 39.000 -0.095 0.000 1.325 7 F HN 0.146 nan 8.300 nan 0.000 0.453 8 V N 3.732 123.689 119.914 0.072 0.000 2.405 8 V HA 0.090 4.210 4.120 -0.000 0.000 0.264 8 V C 0.736 176.801 176.094 -0.048 0.000 1.048 8 V CA -0.084 62.178 62.300 -0.063 0.000 0.966 8 V CB 0.565 32.381 31.823 -0.011 0.000 1.015 8 V HN 0.895 nan 8.190 nan 0.000 0.477 9 L N 6.618 127.678 121.223 -0.271 0.000 2.049 9 L HA 0.176 4.516 4.340 -0.000 0.000 0.203 9 L C 0.824 177.622 176.870 -0.119 0.000 1.074 9 L CA 1.811 56.535 54.840 -0.193 0.000 0.749 9 L CB 0.394 42.241 42.059 -0.354 0.000 0.907 9 L HN 0.433 nan 8.230 nan 0.000 0.439 10 V N 1.037 120.832 119.914 -0.199 0.000 2.357 10 V HA 0.268 4.388 4.120 -0.000 0.000 0.284 10 V C -1.069 174.966 176.094 -0.098 0.000 1.018 10 V CA -0.809 61.410 62.300 -0.135 0.000 0.841 10 V CB 1.113 32.821 31.823 -0.191 0.000 0.991 10 V HN 0.175 nan 8.190 nan 0.000 0.437 11 D N 4.047 124.417 120.400 -0.050 0.000 2.456 11 D HA 0.198 4.838 4.640 -0.000 0.000 0.219 11 D C 0.555 176.839 176.300 -0.027 0.000 1.126 11 D CA -0.068 53.910 54.000 -0.036 0.000 0.890 11 D CB 0.554 41.343 40.800 -0.018 0.000 1.025 11 D HN 0.362 nan 8.370 nan 0.000 0.511 12 N N 2.755 121.437 118.700 -0.031 0.000 2.295 12 N HA 0.203 4.943 4.740 -0.000 0.000 0.221 12 N C 0.517 176.019 175.510 -0.014 0.000 1.129 12 N CA 0.262 53.301 53.050 -0.019 0.000 0.836 12 N CB 0.679 39.154 38.487 -0.019 0.000 1.040 12 N HN 0.670 nan 8.380 nan 0.000 0.494 13 G N 0.166 108.957 108.800 -0.015 0.000 2.326 13 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.286 13 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.286 13 G C 1.037 175.930 174.900 -0.012 0.000 1.096 13 G CA 0.452 45.545 45.100 -0.011 0.000 1.003 13 G HN 0.623 nan 8.290 nan 0.000 0.503 14 G N -1.135 107.656 108.800 -0.016 0.000 2.779 14 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.230 14 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.230 14 G C 0.828 175.718 174.900 -0.017 0.000 1.243 14 G CA 1.223 46.313 45.100 -0.016 0.000 0.769 14 G HN 1.897 nan 8.290 nan 0.000 0.516 15 T N 1.294 115.840 114.554 -0.014 0.000 2.738 15 T HA 0.559 4.909 4.350 -0.000 0.000 0.298 15 T C 1.026 175.717 174.700 -0.015 0.000 0.962 15 T CA 1.468 63.560 62.100 -0.013 0.000 0.972 15 T CB 0.271 69.134 68.868 -0.008 0.000 0.928 15 T HN 2.129 nan 8.240 nan 0.000 0.474 16 G N 4.255 113.044 108.800 -0.019 0.000 2.165 16 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.226 16 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.226 16 G C -0.274 174.601 174.900 -0.040 0.000 1.035 16 G CA -0.535 44.552 45.100 -0.021 0.000 0.744 16 G HN 0.663 nan 8.290 nan 0.000 0.501 17 D N -0.588 119.780 120.400 -0.053 0.000 2.339 17 D HA 0.474 5.114 4.640 -0.000 0.000 0.245 17 D C 0.553 176.776 176.300 -0.128 0.000 1.115 17 D CA -0.026 53.925 54.000 -0.082 0.000 0.917 17 D CB 1.773 42.531 40.800 -0.070 0.000 1.192 17 D HN 0.121 nan 8.370 nan 0.000 0.428 18 V N 1.997 121.786 119.914 -0.208 0.000 2.334 18 V HA 0.256 4.376 4.120 -0.000 0.000 0.281 18 V C 0.389 176.296 176.094 -0.312 0.000 1.016 18 V CA -0.440 61.666 62.300 -0.324 0.000 0.832 18 V CB 1.495 32.919 31.823 -0.665 0.000 0.999 18 V HN 0.455 nan 8.190 nan 0.000 0.439 19 T N 4.560 118.971 114.554 -0.239 0.000 2.867 19 T HA 0.575 4.925 4.350 -0.000 0.000 0.282 19 T C -0.482 174.066 174.700 -0.254 0.000 1.000 19 T CA -0.226 61.734 62.100 -0.233 0.000 1.042 19 T CB 1.847 70.634 68.868 -0.135 0.000 0.973 19 T HN 0.354 nan 8.240 nan 0.000 0.465 20 V N 2.360 122.054 119.914 -0.368 0.000 2.604 20 V HA 0.849 4.969 4.120 -0.000 0.000 0.305 20 V C -0.468 175.571 176.094 -0.091 0.000 1.043 20 V CA -0.491 61.645 62.300 -0.274 0.000 0.888 20 V CB 1.594 33.126 31.823 -0.485 0.000 0.995 20 V HN 1.085 nan 8.190 nan 0.000 0.429 21 A N 6.919 129.797 122.820 0.097 0.000 2.413 21 A HA 0.959 5.279 4.320 -0.000 0.000 0.307 21 A C -2.964 174.692 177.584 0.120 0.000 1.087 21 A CA -2.051 50.080 52.037 0.158 0.000 0.750 21 A CB 1.923 20.938 19.000 0.024 0.000 1.296 21 A HN 0.631 nan 8.150 nan 0.000 0.423 22 P HA 0.017 nan 4.420 nan 0.000 0.261 22 P C 0.530 177.692 177.300 -0.231 0.000 1.173 22 P CA 0.984 63.750 63.100 -0.557 0.000 0.760 22 P CB 0.689 31.691 31.700 -1.164 0.000 0.783 23 S N 0.554 116.209 115.700 -0.075 0.000 2.733 23 S HA 0.244 4.714 4.470 -0.000 0.000 0.270 23 S C 0.209 174.847 174.600 0.062 0.000 1.062 23 S CA -0.219 57.984 58.200 0.005 0.000 1.256 23 S CB 0.016 63.248 63.200 0.054 0.000 1.187 23 S HN 0.443 nan 8.310 nan 0.000 0.666 24 N N -0.353 118.432 118.700 0.142 0.000 2.710 24 N HA 0.407 5.147 4.740 -0.000 0.000 0.257 24 N C -2.125 173.579 175.510 0.324 0.000 1.140 24 N CA -0.507 52.650 53.050 0.179 0.000 0.953 24 N CB 1.374 39.934 38.487 0.123 0.000 1.664 24 N HN 0.063 nan 8.380 nan 0.000 0.497 25 F N 1.417 121.408 119.950 0.068 0.000 2.837 25 F HA 0.557 5.084 4.527 0.000 0.000 0.328 25 F C 0.114 175.906 175.800 -0.013 0.000 1.173 25 F CA -0.381 57.629 58.000 0.017 0.000 1.160 25 F CB 0.102 39.162 39.000 0.101 0.000 1.115 25 F HN 0.567 nan 8.300 nan 0.000 0.512 26 A N 1.201 124.015 122.820 -0.010 0.000 2.524 26 A HA 0.236 4.556 4.320 -0.000 0.000 0.250 26 A C 1.037 178.511 177.584 -0.183 0.000 1.078 26 A CA 0.623 52.611 52.037 -0.082 0.000 0.761 26 A CB -0.248 18.739 19.000 -0.022 0.000 1.012 26 A HN 0.548 nan 8.150 nan 0.000 0.500 27 N N 0.977 119.546 118.700 -0.219 0.000 2.782 27 N HA -0.223 4.517 4.740 -0.000 0.000 0.251 27 N C 0.962 176.264 175.510 -0.346 0.000 1.101 27 N CA 1.926 54.841 53.050 -0.225 0.000 0.764 27 N CB -1.335 37.069 38.487 -0.137 0.000 1.122 27 N HN 2.079 nan 8.380 nan 0.000 0.561 28 G N -1.484 106.920 108.800 -0.660 0.000 2.189 28 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.267 28 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.267 28 G C 0.105 174.640 174.900 -0.608 0.000 0.975 28 G CA 0.503 45.077 45.100 -0.877 0.000 0.644 28 G HN 0.456 nan 8.290 nan 0.000 0.537 29 V N 1.696 121.375 119.914 -0.391 0.000 2.372 29 V HA 0.625 4.745 4.120 -0.000 0.000 0.261 29 V C 0.993 177.044 176.094 -0.072 0.000 1.055 29 V CA -0.194 62.016 62.300 -0.151 0.000 0.930 29 V CB 0.788 32.569 31.823 -0.070 0.000 1.031 29 V HN 0.961 nan 8.190 nan 0.000 0.479 30 A N 4.953 127.738 122.820 -0.058 0.000 2.401 30 A HA 0.523 4.843 4.320 -0.000 0.000 0.259 30 A C 0.167 177.656 177.584 -0.160 0.000 1.103 30 A CA -0.195 51.634 52.037 -0.347 0.000 0.789 30 A CB 0.321 18.706 19.000 -1.023 0.000 1.035 30 A HN 0.863 nan 8.150 nan 0.000 0.491 31 E N 2.640 122.806 120.200 -0.057 0.000 2.248 31 E HA 0.461 4.811 4.350 -0.000 0.000 0.267 31 E C -1.598 175.128 176.600 0.211 0.000 0.877 31 E CA -0.569 55.943 56.400 0.185 0.000 0.759 31 E CB 1.188 30.997 29.700 0.181 0.000 1.182 31 E HN 0.752 nan 8.360 nan 0.000 0.418 32 W N 4.979 126.440 121.300 0.269 0.000 2.819 32 W HA 0.604 5.264 4.660 -0.000 0.000 0.337 32 W C -0.459 176.121 176.519 0.101 0.000 1.077 32 W CA -0.819 56.642 57.345 0.193 0.000 1.226 32 W CB 1.903 31.479 29.460 0.194 0.000 1.419 32 W HN 0.440 nan 8.180 nan 0.000 0.502 33 I N 2.019 122.752 120.570 0.271 0.000 2.802 33 I HA 0.232 4.402 4.170 -0.000 0.000 0.298 33 I C 0.342 176.522 176.117 0.105 0.000 1.176 33 I CA -0.315 61.087 61.300 0.170 0.000 1.025 33 I CB 2.407 40.485 38.000 0.131 0.000 1.243 33 I HN 0.394 nan 8.210 nan 0.000 0.424 34 S N 3.197 118.960 115.700 0.103 0.000 2.655 34 S HA 0.228 4.698 4.470 -0.000 0.000 0.265 34 S C 0.217 174.850 174.600 0.056 0.000 1.240 34 S CA -0.484 57.754 58.200 0.062 0.000 0.986 34 S CB 1.487 64.759 63.200 0.119 0.000 0.985 34 S HN 0.577 nan 8.310 nan 0.000 0.562 35 S N 1.905 117.624 115.700 0.032 0.000 4.139 35 S HA 0.311 4.781 4.470 -0.000 0.000 0.215 35 S C -0.491 174.127 174.600 0.029 0.000 1.390 35 S CA -0.612 57.602 58.200 0.023 0.000 0.885 35 S CB -1.993 61.210 63.200 0.005 0.000 1.560 35 S HN 0.637 nan 8.310 nan 0.000 0.449 36 N N 0.257 118.978 118.700 0.035 0.000 2.972 36 N HA 0.272 5.012 4.740 -0.000 0.000 0.262 36 N C -0.978 174.539 175.510 0.013 0.000 1.478 36 N CA -0.681 52.384 53.050 0.024 0.000 0.841 36 N CB 1.531 40.039 38.487 0.035 0.000 1.512 36 N HN 0.474 nan 8.380 nan 0.000 0.548 37 S N -0.207 115.490 115.700 -0.004 0.000 2.584 37 S HA 0.200 4.670 4.470 -0.000 0.000 0.270 37 S C 1.048 175.646 174.600 -0.003 0.000 1.346 37 S CA -0.340 57.854 58.200 -0.009 0.000 1.018 37 S CB 1.063 64.246 63.200 -0.028 0.000 0.899 37 S HN 0.469 nan 8.310 nan 0.000 0.542 38 R N 0.817 121.320 120.500 0.004 0.000 2.237 38 R HA -0.050 4.290 4.340 -0.000 0.000 0.219 38 R C 2.224 178.527 176.300 0.004 0.000 1.080 38 R CA 1.169 57.278 56.100 0.015 0.000 0.995 38 R CB -0.521 29.796 30.300 0.027 0.000 0.875 38 R HN 0.897 nan 8.270 nan 0.000 0.462 39 S N -0.031 115.660 115.700 -0.015 0.000 2.496 39 S HA -0.050 4.420 4.470 -0.000 0.000 0.224 39 S C 1.427 175.995 174.600 -0.052 0.000 0.996 39 S CA 0.381 58.566 58.200 -0.027 0.000 0.927 39 S CB 0.257 63.428 63.200 -0.048 0.000 0.774 39 S HN 0.328 nan 8.310 nan 0.000 0.524 40 Q N 0.427 120.193 119.800 -0.057 0.000 2.139 40 Q HA 0.515 4.855 4.340 -0.000 0.000 0.219 40 Q C 0.173 176.133 176.000 -0.066 0.000 0.805 40 Q CA -0.148 55.610 55.803 -0.075 0.000 1.024 40 Q CB 1.118 29.808 28.738 -0.081 0.000 1.163 40 Q HN 0.611 nan 8.270 nan 0.000 0.485 41 A N 0.317 123.117 122.820 -0.033 0.000 2.286 41 A HA 0.477 4.797 4.320 -0.000 0.000 0.286 41 A C -1.070 176.503 177.584 -0.017 0.000 1.097 41 A CA -0.234 51.817 52.037 0.023 0.000 0.821 41 A CB 0.309 19.344 19.000 0.058 0.000 1.076 41 A HN 0.209 nan 8.150 nan 0.000 0.490 42 Y N 0.417 120.713 120.300 -0.008 0.000 2.308 42 Y HA 0.493 5.043 4.550 -0.000 0.000 0.329 42 Y C 0.575 176.485 175.900 0.016 0.000 1.111 42 Y CA 0.511 58.603 58.100 -0.014 0.000 1.179 42 Y CB 1.350 39.788 38.460 -0.036 0.000 1.201 42 Y HN 0.682 nan 8.280 nan 0.000 0.483 43 K N 2.257 122.757 120.400 0.166 0.000 2.464 43 K HA 0.797 5.117 4.320 -0.000 0.000 0.253 43 K C -2.150 174.570 176.600 0.200 0.000 0.933 43 K CA -0.669 55.725 56.287 0.177 0.000 0.801 43 K CB 1.654 34.237 32.500 0.138 0.000 1.271 43 K HN 0.477 nan 8.250 nan 0.000 0.430 44 V N 2.423 122.509 119.914 0.287 0.000 2.686 44 V HA 0.504 4.624 4.120 -0.000 0.000 0.306 44 V C -0.693 175.693 176.094 0.486 0.000 1.065 44 V CA -0.703 61.788 62.300 0.318 0.000 0.894 44 V CB 1.869 33.842 31.823 0.250 0.000 1.004 44 V HN 1.011 nan 8.190 nan 0.000 0.424 45 T N 0.356 115.139 114.554 0.381 0.000 2.906 45 T HA 0.763 5.113 4.350 -0.000 0.000 0.295 45 T C -0.928 173.976 174.700 0.340 0.000 1.061 45 T CA -0.751 61.576 62.100 0.378 0.000 1.000 45 T CB 1.773 70.781 68.868 0.233 0.000 1.103 45 T HN 0.945 nan 8.240 nan 0.000 0.486 46 C N 2.515 122.015 119.300 0.334 0.000 2.880 46 C HA 0.928 5.388 4.460 -0.000 0.000 0.320 46 C C -1.052 174.040 174.990 0.171 0.000 1.176 46 C CA 0.217 59.400 59.018 0.275 0.000 1.390 46 C CB 0.664 28.629 27.740 0.375 0.000 1.846 46 C HN 1.550 nan 8.230 nan 0.000 0.478 47 S N 3.432 119.211 115.700 0.132 0.000 2.552 47 S HA 0.831 5.301 4.470 -0.000 0.000 0.272 47 S C -1.508 173.074 174.600 -0.031 0.000 1.150 47 S CA -0.629 57.592 58.200 0.035 0.000 0.849 47 S CB 1.060 64.253 63.200 -0.011 0.000 1.113 47 S HN 1.375 nan 8.310 nan 0.000 0.458 48 V N 0.995 120.820 119.914 -0.147 0.000 2.735 48 V HA 0.924 5.044 4.120 -0.000 0.000 0.310 48 V C -0.278 175.680 176.094 -0.227 0.000 1.061 48 V CA -0.933 61.160 62.300 -0.345 0.000 0.913 48 V CB 1.509 32.982 31.823 -0.584 0.000 1.005 48 V HN 1.266 nan 8.190 nan 0.000 0.428 49 R N 1.970 122.341 120.500 -0.215 0.000 2.710 49 R HA 0.604 4.944 4.340 -0.000 0.000 0.270 49 R C -1.170 175.048 176.300 -0.136 0.000 1.021 49 R CA -0.904 55.110 56.100 -0.144 0.000 0.889 49 R CB 2.064 32.304 30.300 -0.099 0.000 1.243 49 R HN 0.648 nan 8.270 nan 0.000 0.464 50 Q N 1.491 121.227 119.800 -0.106 0.000 2.344 50 Q HA 0.117 4.456 4.340 -0.000 0.000 0.253 50 Q C 0.307 176.265 176.000 -0.070 0.000 1.050 50 Q CA 0.041 55.788 55.803 -0.092 0.000 0.912 50 Q CB 1.120 29.809 28.738 -0.082 0.000 1.258 50 Q HN 0.832 nan 8.270 nan 0.000 0.443 51 S N 1.815 117.478 115.700 -0.062 0.000 2.453 51 S HA -0.011 4.459 4.470 -0.000 0.000 0.231 51 S C 0.623 175.203 174.600 -0.033 0.000 1.005 51 S CA 0.566 58.741 58.200 -0.042 0.000 0.949 51 S CB 0.002 63.184 63.200 -0.031 0.000 0.774 51 S HN 0.640 nan 8.310 nan 0.000 0.510 52 S N -1.258 114.420 115.700 -0.036 0.000 2.636 52 S HA 0.759 5.229 4.470 -0.000 0.000 0.268 52 S C 0.741 175.319 174.600 -0.037 0.000 1.159 52 S CA -0.410 57.773 58.200 -0.028 0.000 0.815 52 S CB 0.731 63.922 63.200 -0.015 0.000 1.130 52 S HN 0.561 nan 8.310 nan 0.000 0.471 53 A N 0.320 123.124 122.820 -0.027 0.000 2.032 53 A HA -0.076 4.244 4.320 -0.000 0.000 0.221 53 A C 1.826 179.376 177.584 -0.056 0.000 1.165 53 A CA 1.866 53.884 52.037 -0.033 0.000 0.645 53 A CB -0.819 18.174 19.000 -0.011 0.000 0.807 53 A HN 0.766 nan 8.150 nan 0.000 0.453 54 Q N -1.393 118.378 119.800 -0.048 0.000 2.189 54 Q HA 0.174 4.514 4.340 -0.000 0.000 0.223 54 Q C -0.726 175.210 176.000 -0.105 0.000 0.828 54 Q CA -0.225 55.525 55.803 -0.088 0.000 0.967 54 Q CB 0.548 29.297 28.738 0.020 0.000 1.139 54 Q HN 0.545 nan 8.270 nan 0.000 0.497 55 N N 0.499 119.157 118.700 -0.071 0.000 2.321 55 N HA 0.438 5.178 4.740 -0.000 0.000 0.290 55 N C -1.009 174.461 175.510 -0.066 0.000 1.212 55 N CA -0.488 52.529 53.050 -0.056 0.000 0.767 55 N CB 1.917 40.395 38.487 -0.016 0.000 1.494 55 N HN -0.066 nan 8.380 nan 0.000 0.479 56 R N 0.610 121.075 120.500 -0.058 0.000 2.711 56 R HA 0.446 4.786 4.340 -0.000 0.000 0.284 56 R C -0.547 175.716 176.300 -0.062 0.000 0.968 56 R CA -0.704 55.343 56.100 -0.089 0.000 0.924 56 R CB 2.303 32.536 30.300 -0.112 0.000 1.162 56 R HN 0.336 nan 8.270 nan 0.000 0.465 57 K N 2.677 123.012 120.400 -0.108 0.000 2.471 57 K HA 0.273 4.593 4.320 -0.000 0.000 0.252 57 K C -1.567 174.974 176.600 -0.099 0.000 0.938 57 K CA -0.559 55.704 56.287 -0.041 0.000 0.796 57 K CB 1.275 33.764 32.500 -0.018 0.000 1.161 57 K HN 0.484 nan 8.250 nan 0.000 0.425 58 Y N 1.237 121.541 120.300 0.007 0.000 2.326 58 Y HA 0.204 4.754 4.550 -0.000 0.000 0.337 58 Y C 0.342 176.256 175.900 0.022 0.000 1.023 58 Y CA -0.006 58.103 58.100 0.015 0.000 1.143 58 Y CB 1.962 40.432 38.460 0.016 0.000 1.183 58 Y HN 0.340 nan 8.280 nan 0.000 0.485 59 T N 5.998 120.644 114.554 0.153 0.000 2.772 59 T HA 0.578 4.928 4.350 -0.000 0.000 0.288 59 T C -0.437 174.347 174.700 0.140 0.000 0.994 59 T CA -0.465 61.704 62.100 0.116 0.000 0.951 59 T CB 0.094 69.004 68.868 0.070 0.000 0.933 59 T HN 0.358 nan 8.240 nan 0.000 0.447 60 I N 3.464 124.112 120.570 0.130 0.000 2.465 60 I HA 0.480 4.650 4.170 -0.000 0.000 0.291 60 I C -0.090 176.099 176.117 0.120 0.000 1.014 60 I CA -0.831 60.548 61.300 0.132 0.000 1.093 60 I CB 1.805 39.866 38.000 0.101 0.000 1.267 60 I HN 0.285 nan 8.210 nan 0.000 0.431 61 K N 5.338 125.823 120.400 0.142 0.000 2.422 61 K HA 0.801 5.121 4.320 -0.000 0.000 0.251 61 K C -1.500 175.190 176.600 0.150 0.000 0.933 61 K CA -0.834 55.537 56.287 0.141 0.000 0.798 61 K CB 3.237 35.825 32.500 0.148 0.000 1.238 61 K HN 0.234 nan 8.250 nan 0.000 0.428 62 V N 2.002 121.995 119.914 0.132 0.000 2.709 62 V HA 0.324 4.444 4.120 -0.000 0.000 0.308 62 V C -0.859 175.280 176.094 0.074 0.000 1.062 62 V CA -0.874 61.496 62.300 0.116 0.000 0.901 62 V CB 2.060 33.943 31.823 0.100 0.000 1.003 62 V HN 0.745 nan 8.190 nan 0.000 0.425 63 E N 2.540 122.758 120.200 0.030 0.000 2.210 63 E HA 0.688 5.038 4.350 -0.000 0.000 0.266 63 E C -1.579 174.929 176.600 -0.155 0.000 0.883 63 E CA -0.615 55.709 56.400 -0.127 0.000 0.761 63 E CB 2.722 32.338 29.700 -0.140 0.000 1.156 63 E HN 0.428 nan 8.360 nan 0.000 0.412 64 V N 4.603 124.369 119.914 -0.247 0.000 2.483 64 V HA 0.351 4.471 4.120 -0.000 0.000 0.297 64 V C -2.193 173.676 176.094 -0.374 0.000 1.027 64 V CA -1.945 60.155 62.300 -0.335 0.000 0.855 64 V CB 1.635 33.371 31.823 -0.144 0.000 0.995 64 V HN 0.595 nan 8.190 nan 0.000 0.424 65 P HA 0.164 nan 4.420 nan 0.000 0.275 65 P C -0.833 176.391 177.300 -0.126 0.000 1.228 65 P CA -0.506 62.431 63.100 -0.272 0.000 0.786 65 P CB 1.138 32.651 31.700 -0.313 0.000 0.927 66 K N 2.400 122.827 120.400 0.044 0.000 2.349 66 K HA 0.185 4.505 4.320 -0.000 0.000 0.288 66 K C 0.404 177.120 176.600 0.194 0.000 1.058 66 K CA -0.424 55.914 56.287 0.084 0.000 0.953 66 K CB 0.465 32.988 32.500 0.038 0.000 0.997 66 K HN 0.142 nan 8.250 nan 0.000 0.477 67 V N 3.481 123.464 119.914 0.115 0.000 2.949 67 V HA 0.060 4.180 4.120 -0.000 0.000 0.245 67 V C 0.712 176.901 176.094 0.158 0.000 1.086 67 V CA 0.679 63.058 62.300 0.132 0.000 1.097 67 V CB -0.005 31.872 31.823 0.089 0.000 0.762 67 V HN 0.906 nan 8.190 nan 0.000 0.470 68 A N 1.225 124.115 122.820 0.115 0.000 2.545 68 A HA 0.340 4.660 4.320 -0.000 0.000 0.253 68 A C 1.350 179.038 177.584 0.174 0.000 1.074 68 A CA 0.919 53.014 52.037 0.097 0.000 0.760 68 A CB -0.726 18.294 19.000 0.034 0.000 1.005 68 A HN 1.447 nan 8.150 nan 0.000 0.506 69 T N -0.714 113.938 114.554 0.163 0.000 5.888 69 T HA -0.288 4.062 4.350 -0.000 0.000 0.275 69 T C 0.243 175.113 174.700 0.282 0.000 2.123 69 T CA 1.520 63.742 62.100 0.203 0.000 3.523 69 T CB -2.416 66.572 68.868 0.200 0.000 1.240 69 T HN 1.385 nan 8.240 nan 0.000 1.133 70 Q N 0.743 120.695 119.800 0.254 0.000 2.395 70 Q HA 0.358 4.698 4.340 -0.000 0.000 0.271 70 Q C -0.705 175.260 176.000 -0.057 0.000 1.026 70 Q CA 0.579 56.413 55.803 0.052 0.000 0.900 70 Q CB 0.534 29.309 28.738 0.061 0.000 1.266 70 Q HN 0.521 nan 8.270 nan 0.000 0.430 71 T N 3.863 118.303 114.554 -0.190 0.000 2.874 71 T HA 0.250 4.600 4.350 -0.000 0.000 0.321 71 T C -0.613 174.003 174.700 -0.139 0.000 1.075 71 T CA -0.551 61.473 62.100 -0.128 0.000 0.966 71 T CB 0.783 69.571 68.868 -0.134 0.000 1.001 71 T HN 0.451 nan 8.240 nan 0.000 0.476 72 V N 3.503 123.367 119.914 -0.083 0.000 2.475 72 V HA 0.272 4.392 4.120 -0.000 0.000 0.292 72 V C 1.626 177.678 176.094 -0.071 0.000 1.003 72 V CA 1.268 63.527 62.300 -0.069 0.000 1.120 72 V CB -0.179 31.623 31.823 -0.035 0.000 0.937 72 V HN 1.222 nan 8.190 nan 0.000 0.476 73 G N 3.606 112.357 108.800 -0.081 0.000 2.179 73 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.260 73 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.260 73 G C 0.550 175.399 174.900 -0.086 0.000 0.977 73 G CA 0.007 45.065 45.100 -0.070 0.000 0.641 73 G HN 1.343 nan 8.290 nan 0.000 0.533 74 G N -1.181 107.546 108.800 -0.122 0.000 2.562 74 G HA2 0.586 4.546 3.960 -0.000 0.000 0.275 74 G HA3 0.586 4.546 3.960 -0.000 0.000 0.275 74 G C -0.089 174.722 174.900 -0.149 0.000 1.196 74 G CA 0.118 45.139 45.100 -0.132 0.000 0.908 74 G HN 0.914 nan 8.290 nan 0.000 0.524 75 V N 1.295 121.134 119.914 -0.126 0.000 2.370 75 V HA 0.361 4.481 4.120 -0.000 0.000 0.279 75 V C -0.572 175.439 176.094 -0.139 0.000 1.029 75 V CA -0.501 61.732 62.300 -0.112 0.000 0.870 75 V CB 1.356 33.141 31.823 -0.064 0.000 0.984 75 V HN 0.638 nan 8.190 nan 0.000 0.451 76 E N 4.841 124.939 120.200 -0.169 0.000 2.220 76 E HA 0.357 4.707 4.350 -0.000 0.000 0.256 76 E C 0.445 177.019 176.600 -0.042 0.000 0.881 76 E CA -0.433 55.870 56.400 -0.162 0.000 0.766 76 E CB 2.220 31.650 29.700 -0.451 0.000 1.187 76 E HN 0.502 nan 8.360 nan 0.000 0.419 77 L N 1.478 122.710 121.223 0.015 0.000 2.093 77 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 77 L C 1.242 178.159 176.870 0.078 0.000 1.085 77 L CA 0.778 55.641 54.840 0.038 0.000 0.755 77 L CB -0.014 42.065 42.059 0.034 0.000 0.904 77 L HN 0.257 nan 8.230 nan 0.000 0.435 78 N N 0.360 119.138 118.700 0.131 0.000 2.868 78 N HA 0.051 4.791 4.740 -0.000 0.000 0.252 78 N C 0.826 176.482 175.510 0.244 0.000 1.130 78 N CA 0.019 53.164 53.050 0.160 0.000 1.026 78 N CB 1.057 39.635 38.487 0.152 0.000 1.335 78 N HN -0.104 nan 8.380 nan 0.000 0.516 79 V N 2.279 122.302 119.914 0.183 0.000 2.490 79 V HA -0.230 3.890 4.120 -0.000 0.000 0.250 79 V C 2.371 178.615 176.094 0.250 0.000 1.061 79 V CA 2.044 64.467 62.300 0.206 0.000 1.064 79 V CB -0.835 31.070 31.823 0.136 0.000 0.670 79 V HN 0.650 nan 8.190 nan 0.000 0.461 80 A N 0.046 122.994 122.820 0.213 0.000 2.019 80 A HA -0.032 4.288 4.320 -0.000 0.000 0.219 80 A C 2.305 179.983 177.584 0.158 0.000 1.164 80 A CA 1.729 53.901 52.037 0.224 0.000 0.644 80 A CB -0.516 18.577 19.000 0.155 0.000 0.805 80 A HN 0.589 nan 8.150 nan 0.000 0.449 81 A N -2.399 120.492 122.820 0.119 0.000 2.167 81 A HA 0.078 4.398 4.320 -0.000 0.000 0.214 81 A C 1.281 178.727 177.584 -0.229 0.000 1.151 81 A CA 0.608 52.605 52.037 -0.068 0.000 0.735 81 A CB -0.555 18.371 19.000 -0.123 0.000 0.802 81 A HN 0.711 nan 8.150 nan 0.000 0.467 82 W N -0.145 121.154 121.300 -0.002 0.000 2.966 82 W HA 0.413 5.073 4.660 -0.000 0.000 0.406 82 W C 0.337 176.801 176.519 -0.092 0.000 1.027 82 W CA -0.346 56.975 57.345 -0.040 0.000 1.930 82 W CB 0.523 29.961 29.460 -0.037 0.000 1.144 82 W HN -0.010 nan 8.180 nan 0.000 0.626 83 R N -0.326 120.201 120.500 0.044 0.000 2.668 83 R HA 0.552 4.892 4.340 -0.000 0.000 0.272 83 R C -0.658 175.501 176.300 -0.235 0.000 1.019 83 R CA -0.708 55.290 56.100 -0.170 0.000 0.894 83 R CB 2.193 32.282 30.300 -0.352 0.000 1.228 83 R HN -0.297 nan 8.270 nan 0.000 0.460 84 S N 1.218 116.735 115.700 -0.305 0.000 2.501 84 S HA 0.540 5.010 4.470 -0.000 0.000 0.301 84 S C -1.379 173.037 174.600 -0.305 0.000 1.096 84 S CA -0.558 57.543 58.200 -0.165 0.000 1.063 84 S CB 0.805 63.960 63.200 -0.074 0.000 1.042 84 S HN 0.343 nan 8.310 nan 0.000 0.494 85 Y N 1.649 121.960 120.300 0.018 0.000 2.341 85 Y HA 0.593 5.143 4.550 0.000 0.000 0.338 85 Y C -0.381 175.538 175.900 0.031 0.000 0.965 85 Y CA -0.953 57.163 58.100 0.028 0.000 1.108 85 Y CB 1.179 39.655 38.460 0.028 0.000 1.180 85 Y HN 0.462 nan 8.280 nan 0.000 0.458 86 L N 4.575 125.896 121.223 0.164 0.000 2.322 86 L HA 0.560 4.900 4.340 -0.000 0.000 0.281 86 L C -1.093 175.849 176.870 0.121 0.000 1.014 86 L CA -0.407 54.503 54.840 0.117 0.000 0.815 86 L CB 1.203 43.312 42.059 0.083 0.000 1.247 86 L HN 0.654 nan 8.230 nan 0.000 0.421 87 N N 6.008 124.767 118.700 0.097 0.000 2.448 87 N HA 0.473 5.213 4.740 -0.000 0.000 0.279 87 N C -1.614 173.937 175.510 0.068 0.000 1.025 87 N CA -0.327 52.774 53.050 0.085 0.000 0.898 87 N CB 1.475 40.006 38.487 0.073 0.000 1.303 87 N HN 0.679 nan 8.380 nan 0.000 0.495 88 M N 2.013 121.655 119.600 0.070 0.000 2.321 88 M HA 0.357 4.837 4.480 -0.000 0.000 0.315 88 M C -0.762 175.580 176.300 0.069 0.000 1.052 88 M CA -0.517 54.819 55.300 0.061 0.000 0.936 88 M CB 2.296 34.929 32.600 0.054 0.000 1.639 88 M HN 0.163 nan 8.290 nan 0.000 0.433 89 E N 3.121 123.358 120.200 0.062 0.000 2.218 89 E HA 0.453 4.803 4.350 -0.000 0.000 0.263 89 E C -1.672 174.972 176.600 0.073 0.000 0.879 89 E CA -0.826 55.616 56.400 0.070 0.000 0.762 89 E CB 2.890 32.622 29.700 0.052 0.000 1.166 89 E HN 0.353 nan 8.360 nan 0.000 0.415 90 L N 2.748 124.036 121.223 0.109 0.000 2.298 90 L HA 0.380 4.720 4.340 -0.000 0.000 0.284 90 L C -0.828 176.121 176.870 0.132 0.000 1.013 90 L CA -0.078 54.827 54.840 0.108 0.000 0.824 90 L CB 1.687 43.808 42.059 0.103 0.000 1.221 90 L HN 0.325 nan 8.230 nan 0.000 0.418 91 T N 6.856 121.462 114.554 0.087 0.000 2.749 91 T HA 0.619 4.969 4.350 -0.000 0.000 0.287 91 T C -0.145 174.600 174.700 0.075 0.000 0.970 91 T CA -0.006 62.137 62.100 0.072 0.000 0.980 91 T CB 0.403 69.299 68.868 0.046 0.000 0.924 91 T HN 0.418 nan 8.240 nan 0.000 0.456 92 I N 5.399 126.017 120.570 0.080 0.000 2.447 92 I HA 0.331 4.501 4.170 -0.000 0.000 0.287 92 I C -2.488 173.651 176.117 0.037 0.000 1.023 92 I CA -2.794 58.551 61.300 0.075 0.000 1.083 92 I CB 2.383 40.452 38.000 0.115 0.000 1.245 92 I HN 0.288 nan 8.210 nan 0.000 0.434 93 P HA 0.088 nan 4.420 nan 0.000 0.268 93 P C 1.172 178.418 177.300 -0.090 0.000 1.205 93 P CA -0.165 62.944 63.100 0.015 0.000 0.771 93 P CB 0.527 32.321 31.700 0.156 0.000 0.858 94 I N -1.766 118.620 120.570 -0.308 0.000 2.953 94 I HA -0.199 3.971 4.170 -0.000 0.000 0.271 94 I C 0.644 176.502 176.117 -0.432 0.000 1.286 94 I CA 1.546 62.609 61.300 -0.396 0.000 1.449 94 I CB -0.785 36.917 38.000 -0.496 0.000 1.086 94 I HN 0.128 nan 8.210 nan 0.000 0.483 95 F N 2.248 122.207 119.950 0.015 0.000 2.664 95 F HA 0.394 4.921 4.527 -0.000 0.000 0.296 95 F C 1.963 177.772 175.800 0.016 0.000 1.125 95 F CA -0.118 57.889 58.000 0.013 0.000 1.444 95 F CB -0.664 38.343 39.000 0.010 0.000 1.114 95 F HN 0.010 nan 8.300 nan 0.000 0.576 96 A N 1.341 124.243 122.820 0.137 0.000 2.548 96 A HA 0.334 4.654 4.320 -0.000 0.000 0.247 96 A C 0.860 178.486 177.584 0.070 0.000 1.067 96 A CA 0.193 52.289 52.037 0.098 0.000 0.757 96 A CB -0.569 18.475 19.000 0.074 0.000 0.996 96 A HN 0.337 nan 8.150 nan 0.000 0.504 97 T N 1.029 115.622 114.554 0.065 0.000 2.771 97 T HA 0.204 4.554 4.350 -0.000 0.000 0.290 97 T C 1.093 175.815 174.700 0.037 0.000 1.005 97 T CA -0.200 61.929 62.100 0.049 0.000 0.944 97 T CB 0.316 69.210 68.868 0.044 0.000 1.147 97 T HN 0.499 nan 8.240 nan 0.000 0.534 98 N N 0.383 119.101 118.700 0.030 0.000 2.120 98 N HA -0.061 4.679 4.740 -0.000 0.000 0.188 98 N C 2.214 177.734 175.510 0.016 0.000 1.024 98 N CA 1.275 54.339 53.050 0.022 0.000 0.852 98 N CB -0.892 37.606 38.487 0.019 0.000 1.003 98 N HN 0.586 nan 8.380 nan 0.000 0.424 99 S N 0.891 116.600 115.700 0.016 0.000 2.368 99 S HA -0.109 4.361 4.470 -0.000 0.000 0.225 99 S C 1.220 175.827 174.600 0.012 0.000 1.030 99 S CA 1.069 59.276 58.200 0.011 0.000 0.999 99 S CB -0.274 62.933 63.200 0.012 0.000 0.844 99 S HN 0.342 nan 8.310 nan 0.000 0.459 100 D N 0.972 121.385 120.400 0.021 0.000 2.123 100 D HA -0.087 4.553 4.640 -0.000 0.000 0.196 100 D C 2.060 178.369 176.300 0.016 0.000 0.992 100 D CA 0.990 55.004 54.000 0.024 0.000 0.833 100 D CB -0.575 40.249 40.800 0.041 0.000 0.954 100 D HN 0.378 nan 8.370 nan 0.000 0.455 101 C N 0.900 120.209 119.300 0.015 0.000 2.435 101 C HA -0.054 4.406 4.460 -0.000 0.000 0.279 101 C C 2.554 177.531 174.990 -0.021 0.000 1.321 101 C CA 0.195 59.213 59.018 0.000 0.000 1.752 101 C CB -0.789 26.955 27.740 0.008 0.000 1.959 101 C HN 0.397 nan 8.230 nan 0.000 0.500 102 E N 0.506 120.697 120.200 -0.015 0.000 2.110 102 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 102 E C 2.038 178.625 176.600 -0.023 0.000 0.988 102 E CA 0.893 57.279 56.400 -0.023 0.000 0.804 102 E CB -0.218 29.473 29.700 -0.015 0.000 0.745 102 E HN 0.612 nan 8.360 nan 0.000 0.458 103 L N 0.903 122.118 121.223 -0.013 0.000 2.056 103 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 103 L C 2.152 179.012 176.870 -0.015 0.000 1.078 103 L CA 1.174 56.008 54.840 -0.011 0.000 0.749 103 L CB -0.057 42.000 42.059 -0.002 0.000 0.901 103 L HN 0.115 nan 8.230 nan 0.000 0.433 104 I N -1.448 119.112 120.570 -0.016 0.000 2.226 104 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 104 I C 2.291 178.385 176.117 -0.038 0.000 1.100 104 I CA 1.109 62.397 61.300 -0.021 0.000 1.374 104 I CB -0.311 37.679 38.000 -0.018 0.000 1.057 104 I HN 0.086 nan 8.210 nan 0.000 0.413 105 V N 0.793 120.676 119.914 -0.052 0.000 2.358 105 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 105 V C 2.392 178.456 176.094 -0.049 0.000 1.047 105 V CA 1.758 64.018 62.300 -0.066 0.000 1.035 105 V CB -0.679 31.097 31.823 -0.079 0.000 0.658 105 V HN 0.385 nan 8.190 nan 0.000 0.452 106 K N 0.267 120.645 120.400 -0.037 0.000 2.097 106 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 106 K C 2.329 178.914 176.600 -0.025 0.000 1.049 106 K CA 1.406 57.675 56.287 -0.029 0.000 0.933 106 K CB -0.406 32.081 32.500 -0.022 0.000 0.717 106 K HN 0.477 nan 8.250 nan 0.000 0.442 107 A N 1.390 124.197 122.820 -0.022 0.000 1.902 107 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 107 A C 2.138 179.711 177.584 -0.019 0.000 1.181 107 A CA 1.564 53.590 52.037 -0.017 0.000 0.623 107 A CB -0.458 18.534 19.000 -0.013 0.000 0.818 107 A HN 0.188 nan 8.150 nan 0.000 0.443 108 M N -1.040 118.544 119.600 -0.026 0.000 2.159 108 M HA -0.220 4.260 4.480 -0.000 0.000 0.263 108 M C 2.437 178.721 176.300 -0.027 0.000 1.063 108 M CA 1.649 56.932 55.300 -0.028 0.000 1.110 108 M CB -0.429 32.146 32.600 -0.040 0.000 1.374 108 M HN 0.509 nan 8.290 nan 0.000 0.411 109 Q N -0.336 119.445 119.800 -0.031 0.000 2.119 109 Q HA -0.094 4.246 4.340 -0.000 0.000 0.201 109 Q C 2.221 178.209 176.000 -0.021 0.000 0.972 109 Q CA 1.406 57.192 55.803 -0.029 0.000 0.847 109 Q CB -0.359 28.360 28.738 -0.033 0.000 0.903 109 Q HN 0.672 nan 8.270 nan 0.000 0.433 110 G N 1.152 109.941 108.800 -0.019 0.000 2.402 110 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.216 110 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.216 110 G C 1.398 176.290 174.900 -0.014 0.000 1.162 110 G CA 0.575 45.666 45.100 -0.015 0.000 0.777 110 G HN 0.256 nan 8.290 nan 0.000 0.539 111 L N 0.266 121.481 121.223 -0.013 0.000 2.043 111 L HA 0.010 4.350 4.340 -0.000 0.000 0.212 111 L C 2.265 179.130 176.870 -0.009 0.000 1.075 111 L CA 1.638 56.472 54.840 -0.010 0.000 0.752 111 L CB -0.213 41.841 42.059 -0.008 0.000 0.891 111 L HN 0.213 nan 8.230 nan 0.000 0.432 112 L N -0.967 120.250 121.223 -0.009 0.000 2.607 112 L HA 0.112 4.452 4.340 -0.000 0.000 0.228 112 L C 0.971 177.837 176.870 -0.006 0.000 1.123 112 L CA -0.231 54.606 54.840 -0.006 0.000 0.890 112 L CB -0.417 41.640 42.059 -0.004 0.000 1.103 112 L HN 0.093 nan 8.230 nan 0.000 0.468 113 K N 1.378 121.773 120.400 -0.009 0.000 2.485 113 K HA -0.062 4.258 4.320 -0.000 0.000 0.277 113 K C -0.232 176.364 176.600 -0.007 0.000 0.990 113 K CA -0.145 56.137 56.287 -0.009 0.000 0.994 113 K CB 0.469 32.963 32.500 -0.011 0.000 0.906 113 K HN -0.104 nan 8.250 nan 0.000 0.488 114 D N 1.701 122.098 120.400 -0.005 0.000 2.493 114 D HA 0.082 4.722 4.640 -0.000 0.000 0.240 114 D C 1.011 177.308 176.300 -0.004 0.000 1.142 114 D CA 2.106 56.105 54.000 -0.003 0.000 0.872 114 D CB 0.446 41.245 40.800 -0.001 0.000 1.173 114 D HN 0.709 nan 8.370 nan 0.000 0.467 115 G N 2.648 111.445 108.800 -0.004 0.000 2.234 115 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.235 115 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.235 115 G C 0.488 175.380 174.900 -0.013 0.000 0.997 115 G CA -0.220 44.876 45.100 -0.007 0.000 0.623 115 G HN 0.562 nan 8.290 nan 0.000 0.514 116 N N 1.640 120.332 118.700 -0.014 0.000 2.467 116 N HA 0.439 5.179 4.740 -0.000 0.000 0.262 116 N C -0.996 174.499 175.510 -0.025 0.000 1.234 116 N CA -1.275 51.763 53.050 -0.019 0.000 0.952 116 N CB 0.784 39.261 38.487 -0.016 0.000 1.158 116 N HN 0.029 nan 8.380 nan 0.000 0.463 117 P HA -0.183 nan 4.420 nan 0.000 0.214 117 P C 1.394 178.674 177.300 -0.033 0.000 1.172 117 P CA 1.224 64.294 63.100 -0.049 0.000 0.925 117 P CB 0.172 31.838 31.700 -0.057 0.000 0.793 118 I N -0.278 120.279 120.570 -0.021 0.000 2.091 118 I HA -0.188 3.982 4.170 -0.000 0.000 0.239 118 I C -0.447 175.670 176.117 0.000 0.000 1.061 118 I CA 2.495 63.790 61.300 -0.008 0.000 1.317 118 I CB -3.218 34.780 38.000 -0.004 0.000 1.031 118 I HN 0.133 nan 8.210 nan 0.000 0.401 119 P HA -0.055 nan 4.420 nan 0.000 0.220 119 P C 1.766 179.072 177.300 0.010 0.000 1.148 119 P CA 1.274 64.379 63.100 0.007 0.000 0.803 119 P CB 0.022 31.725 31.700 0.004 0.000 0.782 120 S N 0.341 116.043 115.700 0.004 0.000 2.387 120 S HA -0.015 4.455 4.470 -0.000 0.000 0.226 120 S C 2.241 176.857 174.600 0.027 0.000 1.026 120 S CA 1.153 59.359 58.200 0.011 0.000 0.972 120 S CB -0.863 62.336 63.200 -0.001 0.000 0.814 120 S HN 0.188 nan 8.310 nan 0.000 0.477 121 A N 1.885 124.718 122.820 0.021 0.000 1.858 121 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 121 A C 2.067 179.678 177.584 0.046 0.000 1.190 121 A CA 1.274 53.339 52.037 0.046 0.000 0.617 121 A CB -0.821 18.198 19.000 0.031 0.000 0.827 121 A HN 0.456 nan 8.150 nan 0.000 0.443 122 I N -0.103 120.486 120.570 0.031 0.000 2.163 122 I HA -0.317 3.853 4.170 -0.000 0.000 0.243 122 I C 2.895 179.028 176.117 0.026 0.000 1.085 122 I CA 1.279 62.595 61.300 0.027 0.000 1.347 122 I CB -0.383 37.631 38.000 0.023 0.000 1.044 122 I HN 0.357 nan 8.210 nan 0.000 0.408 123 A N 0.368 123.204 122.820 0.026 0.000 2.125 123 A HA 0.040 4.360 4.320 -0.000 0.000 0.219 123 A C 2.073 179.672 177.584 0.026 0.000 1.156 123 A CA 1.609 53.661 52.037 0.024 0.000 0.671 123 A CB -0.502 18.511 19.000 0.022 0.000 0.794 123 A HN 0.461 nan 8.150 nan 0.000 0.459 124 A N -1.183 121.659 122.820 0.036 0.000 2.500 124 A HA 0.372 4.692 4.320 -0.000 0.000 0.267 124 A C 0.611 178.214 177.584 0.033 0.000 1.290 124 A CA -0.017 52.043 52.037 0.039 0.000 0.928 124 A CB -0.326 18.712 19.000 0.063 0.000 1.066 124 A HN 0.356 nan 8.150 nan 0.000 0.516 125 N N 0.191 118.907 118.700 0.026 0.000 2.727 125 N HA -0.135 4.605 4.740 -0.000 0.000 0.249 125 N C -0.361 175.166 175.510 0.027 0.000 1.048 125 N CA 1.312 54.373 53.050 0.017 0.000 0.714 125 N CB -1.105 37.383 38.487 0.002 0.000 0.959 125 N HN 0.504 nan 8.380 nan 0.000 0.544 126 S N -1.823 113.909 115.700 0.053 0.000 2.709 126 S HA 0.874 5.344 4.470 -0.000 0.000 0.302 126 S C 0.850 175.508 174.600 0.096 0.000 1.127 126 S CA -0.191 58.059 58.200 0.084 0.000 0.905 126 S CB 2.351 65.648 63.200 0.161 0.000 1.151 126 S HN 0.378 nan 8.310 nan 0.000 0.510 127 G N -0.035 108.845 108.800 0.133 0.000 2.828 127 G HA2 0.639 4.599 3.960 -0.000 0.000 0.244 127 G HA3 0.639 4.599 3.960 -0.000 0.000 0.244 127 G C -0.929 174.070 174.900 0.165 0.000 1.365 127 G CA -0.566 44.603 45.100 0.115 0.000 1.041 127 G HN 0.496 nan 8.290 nan 0.000 0.560 128 I N 0.590 121.223 120.570 0.105 0.000 2.428 128 I HA 0.487 4.657 4.170 -0.000 0.000 0.296 128 I C -0.300 175.885 176.117 0.113 0.000 0.985 128 I CA -0.514 60.800 61.300 0.024 0.000 1.260 128 I CB 0.617 38.605 38.000 -0.019 0.000 1.389 128 I HN 0.676 nan 8.210 nan 0.000 0.484 129 Y N 0.000 120.300 120.300 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 58.100 58.100 0.000 0.000 1.940 129 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758