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 2dqc_1_Y DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.608 176.600 0.014 0.000 0.988 1 K CA 0.000 56.260 56.287 -0.045 0.000 0.838 1 K CB 0.000 32.411 32.500 -0.148 0.000 1.064 2 V N 5.116 125.021 119.914 -0.016 0.000 2.334 2 V HA 0.422 4.542 4.120 0.000 0.000 0.281 2 V C -0.336 175.784 176.094 0.044 0.000 1.016 2 V CA -0.602 61.751 62.300 0.088 0.000 0.832 2 V CB 0.407 32.281 31.823 0.084 0.000 0.999 2 V HN 0.567 nan 8.190 nan 0.000 0.439 3 F N 2.615 122.585 119.950 0.033 0.000 2.450 3 F HA 0.545 5.073 4.527 0.000 0.000 0.339 3 F C 1.328 177.031 175.800 -0.162 0.000 1.146 3 F CA 0.631 58.582 58.000 -0.082 0.000 1.267 3 F CB 0.817 39.717 39.000 -0.165 0.000 1.178 3 F HN 0.539 nan 8.300 nan 0.000 0.585 4 G N 1.721 110.526 108.800 0.008 0.000 2.504 4 G HA2 0.240 4.200 3.960 0.000 0.000 0.288 4 G HA3 0.240 4.200 3.960 0.000 0.000 0.288 4 G C 0.713 175.436 174.900 -0.296 0.000 1.182 4 G CA -0.613 44.443 45.100 -0.074 0.000 0.894 4 G HN 0.767 nan 8.290 nan 0.000 0.521 5 R N -0.101 120.215 120.500 -0.307 0.000 2.082 5 R HA -0.133 4.207 4.340 0.000 0.000 0.234 5 R C 2.357 178.548 176.300 -0.183 0.000 1.136 5 R CA 2.221 58.096 56.100 -0.376 0.000 0.935 5 R CB -0.701 29.628 30.300 0.047 0.000 0.842 5 R HN 0.532 nan 8.270 nan 0.000 0.430 6 c N 0.667 119.229 118.600 -0.063 0.000 2.435 6 c HA -0.034 4.536 4.570 0.000 0.000 0.279 6 c C 2.545 176.628 174.090 -0.013 0.000 1.321 6 c CA 0.805 57.123 56.329 -0.018 0.000 1.752 6 c CB -0.814 41.697 42.510 0.001 0.000 1.959 6 c HN 0.660 nan 8.230 nan 0.000 0.500 7 E N 0.538 120.738 120.200 -0.001 0.000 2.077 7 E HA -0.239 4.111 4.350 0.000 0.000 0.193 7 E C 2.029 178.705 176.600 0.127 0.000 0.989 7 E CA 1.114 57.567 56.400 0.088 0.000 0.800 7 E CB -0.159 29.617 29.700 0.126 0.000 0.746 7 E HN 0.506 nan 8.360 nan 0.000 0.452 8 L N 0.670 121.882 121.223 -0.018 0.000 2.109 8 L HA 0.011 4.351 4.340 0.000 0.000 0.207 8 L C 2.237 178.991 176.870 -0.193 0.000 1.086 8 L CA 1.937 56.594 54.840 -0.306 0.000 0.760 8 L CB -0.650 41.072 42.059 -0.562 0.000 0.910 8 L HN 0.170 nan 8.230 nan 0.000 0.437 9 A N -0.344 122.416 122.820 -0.100 0.000 1.908 9 A HA -0.157 4.163 4.320 0.000 0.000 0.218 9 A C 2.453 180.033 177.584 -0.006 0.000 1.181 9 A CA 1.958 53.984 52.037 -0.020 0.000 0.627 9 A CB -1.177 17.842 19.000 0.032 0.000 0.818 9 A HN 0.551 nan 8.150 nan 0.000 0.445 10 A N -0.291 122.531 122.820 0.005 0.000 1.898 10 A HA 0.188 4.508 4.320 0.000 0.000 0.216 10 A C 2.514 180.115 177.584 0.029 0.000 1.181 10 A CA 2.067 54.117 52.037 0.022 0.000 0.620 10 A CB -1.014 18.007 19.000 0.034 0.000 0.819 10 A HN 1.063 nan 8.150 nan 0.000 0.442 11 A N -0.444 122.395 122.820 0.032 0.000 1.902 11 A HA -0.123 4.198 4.320 0.000 0.000 0.217 11 A C 2.251 179.874 177.584 0.064 0.000 1.181 11 A CA 1.820 53.902 52.037 0.076 0.000 0.623 11 A CB -0.552 18.469 19.000 0.034 0.000 0.818 11 A HN 0.528 nan 8.150 nan 0.000 0.443 12 M N -0.926 118.631 119.600 -0.073 0.000 2.229 12 M HA -0.116 4.364 4.480 0.000 0.000 0.264 12 M C 2.214 178.484 176.300 -0.050 0.000 1.063 12 M CA 1.768 57.002 55.300 -0.110 0.000 1.114 12 M CB -0.253 32.254 32.600 -0.155 0.000 1.387 12 M HN 0.481 nan 8.290 nan 0.000 0.420 13 K N 0.738 121.131 120.400 -0.012 0.000 2.103 13 K HA -0.166 4.154 4.320 0.000 0.000 0.204 13 K C 2.114 178.705 176.600 -0.015 0.000 1.052 13 K CA 1.216 57.502 56.287 -0.002 0.000 0.945 13 K CB -0.002 32.508 32.500 0.016 0.000 0.722 13 K HN 0.163 nan 8.250 nan 0.000 0.443 14 R N -0.409 120.085 120.500 -0.009 0.000 2.148 14 R HA -0.088 4.253 4.340 0.000 0.000 0.227 14 R C 1.176 177.377 176.300 -0.165 0.000 1.103 14 R CA 1.183 57.242 56.100 -0.069 0.000 0.983 14 R CB -0.024 30.242 30.300 -0.056 0.000 0.874 14 R HN 0.353 nan 8.270 nan 0.000 0.451 15 H N -0.818 118.183 119.070 -0.115 0.000 2.538 15 H HA 0.126 4.682 4.556 0.000 0.000 0.286 15 H C 0.517 175.724 175.328 -0.201 0.000 1.035 15 H CA 0.654 56.607 56.048 -0.158 0.000 1.169 15 H CB 0.607 30.249 29.762 -0.200 0.000 1.417 15 H HN 0.555 nan 8.280 nan 0.000 0.567 16 G N 1.429 110.178 108.800 -0.085 0.000 2.221 16 G HA2 -0.272 3.689 3.960 0.000 0.000 0.265 16 G HA3 -0.272 3.689 3.960 0.000 0.000 0.265 16 G C 0.870 175.694 174.900 -0.126 0.000 1.041 16 G CA 0.267 45.318 45.100 -0.082 0.000 0.807 16 G HN 0.457 nan 8.290 nan 0.000 0.502 17 L N -0.339 120.767 121.223 -0.195 0.000 2.607 17 L HA 0.216 4.557 4.340 0.000 0.000 0.228 17 L C 0.962 177.841 176.870 0.014 0.000 1.123 17 L CA -0.175 54.471 54.840 -0.323 0.000 0.890 17 L CB 0.246 41.853 42.059 -0.753 0.000 1.103 17 L HN 0.165 nan 8.230 nan 0.000 0.468 18 D N 1.260 121.703 120.400 0.071 0.000 2.344 18 D HA 0.003 4.643 4.640 0.000 0.000 0.253 18 D C 0.411 176.815 176.300 0.173 0.000 1.255 18 D CA 0.205 54.292 54.000 0.146 0.000 0.894 18 D CB 0.266 41.123 40.800 0.095 0.000 1.067 18 D HN 0.063 nan 8.370 nan 0.000 0.492 19 N N 3.179 122.023 118.700 0.240 0.000 2.815 19 N HA -0.284 4.456 4.740 0.000 0.000 0.249 19 N C -1.362 174.277 175.510 0.215 0.000 1.114 19 N CA 0.272 53.442 53.050 0.199 0.000 0.717 19 N CB -2.061 36.494 38.487 0.113 0.000 1.074 19 N HN 0.431 nan 8.380 nan 0.000 0.555 20 Y N 1.794 122.212 120.300 0.196 0.000 2.393 20 Y HA 0.368 4.918 4.550 0.000 0.000 0.338 20 Y C 0.740 176.789 175.900 0.248 0.000 1.029 20 Y CA -0.244 57.949 58.100 0.155 0.000 1.239 20 Y CB 0.525 39.022 38.460 0.062 0.000 1.170 20 Y HN 0.170 nan 8.280 nan 0.000 0.515 21 R N 4.434 124.696 120.500 -0.396 0.000 3.405 21 R HA -0.211 4.129 4.340 0.000 0.000 0.258 21 R C 0.995 177.269 176.300 -0.044 0.000 1.030 21 R CA 0.957 56.914 56.100 -0.240 0.000 0.691 21 R CB -2.220 27.916 30.300 -0.273 0.000 1.093 21 R HN 1.429 nan 8.270 nan 0.000 0.448 22 G N -1.850 106.917 108.800 -0.055 0.000 2.159 22 G HA2 -0.373 3.587 3.960 0.000 0.000 0.256 22 G HA3 -0.373 3.587 3.960 0.000 0.000 0.256 22 G C -0.319 174.439 174.900 -0.237 0.000 0.977 22 G CA 0.479 45.486 45.100 -0.154 0.000 0.652 22 G HN 0.396 nan 8.290 nan 0.000 0.531 23 Y N 2.133 122.512 120.300 0.132 0.000 2.342 23 Y HA 0.548 5.098 4.550 0.001 0.000 0.338 23 Y C 1.092 177.117 175.900 0.209 0.000 0.965 23 Y CA -0.423 57.751 58.100 0.124 0.000 1.159 23 Y CB 1.417 39.904 38.460 0.044 0.000 1.157 23 Y HN 0.364 nan 8.280 nan 0.000 0.486 24 S N 2.410 118.265 115.700 0.259 0.000 2.584 24 S HA 0.008 4.478 4.470 0.000 0.000 0.270 24 S C 1.193 175.975 174.600 0.305 0.000 1.346 24 S CA -0.743 57.599 58.200 0.238 0.000 1.018 24 S CB 0.831 64.131 63.200 0.166 0.000 0.899 24 S HN 0.768 nan 8.310 nan 0.000 0.542 25 L N 2.827 124.227 121.223 0.294 0.000 2.051 25 L HA 0.005 4.346 4.340 0.000 0.000 0.214 25 L C 2.427 179.465 176.870 0.281 0.000 1.076 25 L CA 2.499 57.533 54.840 0.324 0.000 0.758 25 L CB -1.510 40.670 42.059 0.203 0.000 0.890 25 L HN 1.002 nan 8.230 nan 0.000 0.433 26 G N -0.900 108.040 108.800 0.232 0.000 2.475 26 G HA2 -0.334 3.626 3.960 0.000 0.000 0.220 26 G HA3 -0.334 3.626 3.960 0.000 0.000 0.220 26 G C 1.500 176.506 174.900 0.176 0.000 1.125 26 G CA 0.886 46.138 45.100 0.253 0.000 0.755 26 G HN 0.492 nan 8.290 nan 0.000 0.565 27 N N 0.251 119.013 118.700 0.103 0.000 2.120 27 N HA -0.120 4.620 4.740 0.000 0.000 0.188 27 N C 1.971 177.302 175.510 -0.298 0.000 1.024 27 N CA 1.300 54.329 53.050 -0.034 0.000 0.852 27 N CB -0.310 38.058 38.487 -0.198 0.000 1.003 27 N HN 0.623 nan 8.380 nan 0.000 0.424 28 W N 0.949 122.193 121.300 -0.094 0.000 2.418 28 W HA -0.002 4.658 4.660 0.000 0.000 0.292 28 W C 2.334 178.739 176.519 -0.190 0.000 1.213 28 W CA -0.018 57.181 57.345 -0.243 0.000 1.283 28 W CB -0.673 28.644 29.460 -0.239 0.000 1.119 28 W HN -0.192 nan 8.180 nan 0.000 0.542 29 V N -0.408 119.571 119.914 0.108 0.000 2.358 29 V HA -0.316 3.804 4.120 0.000 0.000 0.246 29 V C 2.185 178.212 176.094 -0.112 0.000 1.047 29 V CA 1.724 64.080 62.300 0.094 0.000 1.035 29 V CB -1.173 30.769 31.823 0.199 0.000 0.658 29 V HN 0.414 nan 8.190 nan 0.000 0.452 30 c N 0.477 118.855 118.600 -0.370 0.000 2.429 30 c HA -0.128 4.442 4.570 0.000 0.000 0.277 30 c C 3.100 176.958 174.090 -0.387 0.000 1.262 30 c CA 0.938 56.739 56.329 -0.880 0.000 1.733 30 c CB -1.215 40.884 42.510 -0.685 0.000 2.010 30 c HN 0.584 nan 8.230 nan 0.000 0.483 31 A N 0.451 123.175 122.820 -0.159 0.000 1.883 31 A HA 0.044 4.364 4.320 0.000 0.000 0.217 31 A C 2.503 179.976 177.584 -0.185 0.000 1.186 31 A CA 2.441 54.411 52.037 -0.112 0.000 0.624 31 A CB -1.281 17.498 19.000 -0.369 0.000 0.822 31 A HN 0.884 nan 8.150 nan 0.000 0.444 32 A N -0.173 122.534 122.820 -0.189 0.000 1.933 32 A HA -0.172 4.148 4.320 0.000 0.000 0.218 32 A C 2.058 179.420 177.584 -0.370 0.000 1.175 32 A CA 2.467 54.423 52.037 -0.135 0.000 0.628 32 A CB -0.428 18.611 19.000 0.065 0.000 0.814 32 A HN 0.499 nan 8.150 nan 0.000 0.444 33 K N -0.493 119.479 120.400 -0.713 0.000 2.009 33 K HA -0.112 4.208 4.320 0.000 0.000 0.210 33 K C 1.255 177.244 176.600 -1.019 0.000 1.049 33 K CA 1.983 57.425 56.287 -1.408 0.000 0.929 33 K CB -0.650 30.855 32.500 -1.658 0.000 0.714 33 K HN 0.382 nan 8.250 nan 0.000 0.440 34 F N 0.900 120.607 119.950 -0.406 0.000 2.664 34 F HA 0.155 4.682 4.527 0.000 0.000 0.296 34 F C 2.042 177.762 175.800 -0.134 0.000 1.125 34 F CA 0.448 58.310 58.000 -0.230 0.000 1.444 34 F CB 0.111 38.999 39.000 -0.188 0.000 1.114 34 F HN 0.065 nan 8.300 nan 0.000 0.576 35 E N -0.341 119.855 120.200 -0.006 0.000 2.086 35 E HA -0.040 4.310 4.350 0.000 0.000 0.190 35 E C 1.889 178.491 176.600 0.002 0.000 0.975 35 E CA 1.542 57.969 56.400 0.046 0.000 0.813 35 E CB -0.211 29.536 29.700 0.078 0.000 0.768 35 E HN 0.382 nan 8.360 nan 0.000 0.457 36 S N -0.686 114.971 115.700 -0.071 0.000 2.787 36 S HA 0.097 4.567 4.470 0.000 0.000 0.255 36 S C 0.408 174.946 174.600 -0.103 0.000 1.051 36 S CA 0.167 58.339 58.200 -0.047 0.000 1.124 36 S CB 0.180 63.387 63.200 0.011 0.000 1.104 36 S HN 0.079 nan 8.310 nan 0.000 0.623 37 N N 1.166 119.699 118.700 -0.278 0.000 2.735 37 N HA -0.222 4.518 4.740 0.000 0.000 0.248 37 N C -0.407 174.976 175.510 -0.213 0.000 1.083 37 N CA 0.880 53.693 53.050 -0.394 0.000 0.703 37 N CB -2.432 35.941 38.487 -0.191 0.000 1.005 37 N HN 0.573 nan 8.380 nan 0.000 0.550 38 F N -3.902 116.025 119.950 -0.039 0.000 3.006 38 F HA -0.283 4.244 4.527 0.000 0.000 0.289 38 F C 0.806 176.671 175.800 0.107 0.000 0.772 38 F CA 0.838 58.856 58.000 0.030 0.000 1.162 38 F CB -2.160 36.884 39.000 0.074 0.000 1.382 38 F HN 0.480 nan 8.300 nan 0.000 0.406 39 N N 0.929 119.750 118.700 0.202 0.000 2.439 39 N HA 0.290 5.030 4.740 0.000 0.000 0.249 39 N C 1.135 176.734 175.510 0.150 0.000 1.003 39 N CA 0.567 53.713 53.050 0.161 0.000 0.942 39 N CB 1.058 39.599 38.487 0.090 0.000 1.115 39 N HN 0.209 nan 8.380 nan 0.000 0.505 40 T N 0.565 115.230 114.554 0.184 0.000 2.977 40 T HA -0.108 4.242 4.350 0.000 0.000 0.271 40 T C 0.828 175.599 174.700 0.118 0.000 1.105 40 T CA 1.060 63.255 62.100 0.160 0.000 1.116 40 T CB -0.016 68.967 68.868 0.192 0.000 0.878 40 T HN 0.429 nan 8.240 nan 0.000 0.509 41 Q N 0.733 120.593 119.800 0.099 0.000 2.319 41 Q HA 0.495 4.836 4.340 0.000 0.000 0.202 41 Q C 0.894 176.938 176.000 0.074 0.000 0.896 41 Q CA 0.105 55.960 55.803 0.086 0.000 0.942 41 Q CB 0.081 28.859 28.738 0.066 0.000 1.083 41 Q HN 0.727 nan 8.270 nan 0.000 0.510 42 A N 2.055 124.916 122.820 0.067 0.000 2.540 42 A HA 0.328 4.648 4.320 0.000 0.000 0.239 42 A C 0.463 178.056 177.584 0.014 0.000 1.061 42 A CA 0.511 52.571 52.037 0.038 0.000 0.758 42 A CB 0.017 19.039 19.000 0.037 0.000 0.991 42 A HN 0.265 nan 8.150 nan 0.000 0.502 43 T N -0.300 114.230 114.554 -0.040 0.000 2.916 43 T HA 0.614 4.964 4.350 0.000 0.000 0.305 43 T C -1.000 173.622 174.700 -0.131 0.000 1.119 43 T CA -0.875 61.133 62.100 -0.154 0.000 1.008 43 T CB 1.573 70.311 68.868 -0.218 0.000 1.129 43 T HN 0.719 nan 8.240 nan 0.000 0.480 44 N N 0.594 119.191 118.700 -0.171 0.000 2.500 44 N HA 0.317 5.057 4.740 0.000 0.000 0.291 44 N C -0.931 174.515 175.510 -0.106 0.000 1.092 44 N CA -0.628 52.364 53.050 -0.097 0.000 0.890 44 N CB 2.004 40.467 38.487 -0.040 0.000 1.466 44 N HN 0.785 nan 8.380 nan 0.000 0.507 45 R N 3.016 123.467 120.500 -0.080 0.000 2.389 45 R HA 0.290 4.630 4.340 0.000 0.000 0.295 45 R C -0.684 175.603 176.300 -0.021 0.000 1.075 45 R CA -0.237 55.830 56.100 -0.055 0.000 1.005 45 R CB 0.232 30.510 30.300 -0.038 0.000 0.987 45 R HN 0.581 nan 8.270 nan 0.000 0.452 46 N N 1.554 120.251 118.700 -0.004 0.000 2.472 46 N HA 0.057 4.797 4.740 0.000 0.000 0.289 46 N C 0.871 176.389 175.510 0.014 0.000 1.156 46 N CA -0.085 52.973 53.050 0.014 0.000 0.940 46 N CB 1.751 40.260 38.487 0.036 0.000 1.200 46 N HN 0.680 nan 8.380 nan 0.000 0.511 47 T N -2.323 112.241 114.554 0.017 0.000 2.759 47 T HA -0.208 4.142 4.350 0.000 0.000 0.269 47 T C 0.945 175.652 174.700 0.011 0.000 1.042 47 T CA 1.280 63.388 62.100 0.013 0.000 1.140 47 T CB -0.308 68.569 68.868 0.014 0.000 0.864 47 T HN 0.638 nan 8.240 nan 0.000 0.455 48 D N 1.518 121.928 120.400 0.017 0.000 2.358 48 D HA 0.150 4.790 4.640 0.000 0.000 0.241 48 D C 1.650 177.949 176.300 -0.002 0.000 1.094 48 D CA 0.713 54.718 54.000 0.008 0.000 0.907 48 D CB -0.896 39.915 40.800 0.018 0.000 0.893 48 D HN 0.683 nan 8.370 nan 0.000 0.528 49 G N 0.206 109.009 108.800 0.004 0.000 2.225 49 G HA2 -0.319 3.641 3.960 0.000 0.000 0.254 49 G HA3 -0.319 3.641 3.960 0.000 0.000 0.254 49 G C 0.474 175.382 174.900 0.014 0.000 0.988 49 G CA 0.556 45.658 45.100 0.003 0.000 0.625 49 G HN 0.839 nan 8.290 nan 0.000 0.527 50 S N -0.455 115.258 115.700 0.021 0.000 2.645 50 S HA 0.761 5.232 4.470 0.000 0.000 0.266 50 S C -0.058 174.574 174.600 0.053 0.000 1.258 50 S CA 0.721 58.951 58.200 0.051 0.000 0.990 50 S CB 2.103 65.341 63.200 0.062 0.000 0.967 50 S HN 0.755 nan 8.310 nan 0.000 0.556 51 T N 1.317 115.924 114.554 0.089 0.000 2.912 51 T HA 0.455 4.806 4.350 0.000 0.000 0.299 51 T C -1.733 172.944 174.700 -0.037 0.000 1.052 51 T CA -0.677 61.385 62.100 -0.063 0.000 0.996 51 T CB 1.481 70.193 68.868 -0.260 0.000 1.070 51 T HN 0.620 nan 8.240 nan 0.000 0.465 52 D N 1.607 121.938 120.400 -0.115 0.000 2.198 52 D HA 0.442 5.083 4.640 0.000 0.000 0.245 52 D C -0.898 175.336 176.300 -0.111 0.000 1.079 52 D CA 0.091 54.109 54.000 0.030 0.000 0.854 52 D CB 0.748 41.586 40.800 0.063 0.000 1.148 52 D HN 0.374 nan 8.370 nan 0.000 0.456 53 Y N 0.527 120.892 120.300 0.108 0.000 2.429 53 Y HA 0.540 5.091 4.550 0.000 0.000 0.342 53 Y C 1.161 177.115 175.900 0.090 0.000 1.004 53 Y CA -0.472 57.681 58.100 0.090 0.000 1.075 53 Y CB 2.036 40.546 38.460 0.082 0.000 1.214 53 Y HN 0.617 nan 8.280 nan 0.000 0.455 54 G N 1.797 110.732 108.800 0.225 0.000 2.741 54 G HA2 -0.297 3.663 3.960 0.000 0.000 0.222 54 G HA3 -0.297 3.663 3.960 0.000 0.000 0.222 54 G C 0.627 175.595 174.900 0.112 0.000 1.364 54 G CA -0.099 45.095 45.100 0.156 0.000 0.866 54 G HN 0.910 nan 8.290 nan 0.000 0.555 55 I N -0.410 120.210 120.570 0.084 0.000 2.423 55 I HA -0.002 4.168 4.170 0.000 0.000 0.254 55 I C 1.885 178.017 176.117 0.025 0.000 1.151 55 I CA 1.562 62.893 61.300 0.052 0.000 1.421 55 I CB -0.142 37.864 38.000 0.010 0.000 1.079 55 I HN 0.377 nan 8.210 nan 0.000 0.431 56 L N 0.587 121.844 121.223 0.057 0.000 2.910 56 L HA 0.197 4.537 4.340 0.000 0.000 0.252 56 L C -0.004 177.049 176.870 0.305 0.000 1.195 56 L CA -0.217 54.676 54.840 0.088 0.000 1.003 56 L CB 0.212 42.289 42.059 0.031 0.000 1.328 56 L HN 0.188 nan 8.230 nan 0.000 0.540 57 Q N 1.298 121.231 119.800 0.221 0.000 2.437 57 Q HA -0.188 4.152 4.340 0.000 0.000 0.354 57 Q C -0.158 176.004 176.000 0.271 0.000 1.402 57 Q CA 1.038 56.977 55.803 0.226 0.000 1.020 57 Q CB -1.569 27.287 28.738 0.197 0.000 1.220 57 Q HN 0.510 nan 8.270 nan 0.000 0.368 58 I N 1.051 121.791 120.570 0.282 0.000 2.496 58 I HA 0.018 4.188 4.170 0.000 0.000 0.285 58 I C 1.095 177.423 176.117 0.352 0.000 1.080 58 I CA -0.227 61.230 61.300 0.261 0.000 1.404 58 I CB 0.537 38.669 38.000 0.221 0.000 1.403 58 I HN 0.160 nan 8.210 nan 0.000 0.539 59 N N 3.248 122.190 118.700 0.404 0.000 2.520 59 N HA 0.013 4.753 4.740 0.000 0.000 0.273 59 N C 1.018 176.763 175.510 0.392 0.000 1.155 59 N CA -0.007 53.289 53.050 0.410 0.000 0.967 59 N CB 0.967 39.713 38.487 0.432 0.000 1.092 59 N HN 0.592 nan 8.380 nan 0.000 0.457 60 S N 2.795 118.686 115.700 0.318 0.000 2.561 60 S HA -0.046 4.424 4.470 0.000 0.000 0.225 60 S C 1.679 176.314 174.600 0.058 0.000 0.977 60 S CA 0.258 58.585 58.200 0.212 0.000 0.926 60 S CB -0.073 63.301 63.200 0.289 0.000 0.769 60 S HN 0.712 nan 8.310 nan 0.000 0.533 61 R N -0.397 120.111 120.500 0.014 0.000 2.112 61 R HA 0.131 4.472 4.340 0.000 0.000 0.216 61 R C 1.196 177.210 176.300 -0.476 0.000 1.080 61 R CA 1.094 57.043 56.100 -0.253 0.000 0.996 61 R CB -0.082 30.015 30.300 -0.338 0.000 0.902 61 R HN 0.556 nan 8.270 nan 0.000 0.449 62 W N -1.873 119.242 121.300 -0.308 0.000 2.777 62 W HA 0.270 4.931 4.660 0.000 0.000 0.260 62 W C 1.213 177.225 176.519 -0.846 0.000 1.194 62 W CA -0.540 56.385 57.345 -0.701 0.000 1.447 62 W CB -0.228 28.568 29.460 -1.107 0.000 1.009 62 W HN 0.024 nan 8.180 nan 0.000 0.613 63 W N -0.077 121.344 121.300 0.202 0.000 2.728 63 W HA 0.209 4.869 4.660 0.000 0.000 0.270 63 W C 0.913 177.465 176.519 0.054 0.000 1.150 63 W CA 0.360 57.770 57.345 0.110 0.000 1.518 63 W CB -0.674 28.838 29.460 0.087 0.000 1.069 63 W HN -0.332 nan 8.180 nan 0.000 0.590 64 c N 0.150 118.886 118.600 0.226 0.000 2.719 64 c HA 0.705 5.275 4.570 0.000 0.000 0.327 64 c C -0.412 173.683 174.090 0.009 0.000 1.238 64 c CA -1.263 55.118 56.329 0.087 0.000 1.727 64 c CB 0.901 43.429 42.510 0.029 0.000 2.256 64 c HN 0.255 nan 8.230 nan 0.000 0.489 65 N N 0.846 119.524 118.700 -0.035 0.000 2.444 65 N HA 0.407 5.147 4.740 0.000 0.000 0.262 65 N C 0.058 175.517 175.510 -0.085 0.000 0.974 65 N CA -0.160 52.861 53.050 -0.049 0.000 0.933 65 N CB 0.967 39.431 38.487 -0.038 0.000 1.137 65 N HN 0.830 nan 8.380 nan 0.000 0.498 66 D N 2.375 122.735 120.400 -0.068 0.000 2.395 66 D HA 0.185 4.825 4.640 0.000 0.000 0.213 66 D C 1.103 177.397 176.300 -0.010 0.000 1.110 66 D CA 0.112 54.071 54.000 -0.068 0.000 0.835 66 D CB -0.403 40.389 40.800 -0.014 0.000 0.965 66 D HN 0.699 nan 8.370 nan 0.000 0.505 67 G N 1.242 110.033 108.800 -0.015 0.000 2.166 67 G HA2 -0.385 3.575 3.960 0.000 0.000 0.260 67 G HA3 -0.385 3.575 3.960 0.000 0.000 0.260 67 G C 0.984 175.885 174.900 0.001 0.000 0.986 67 G CA 0.479 45.573 45.100 -0.010 0.000 0.683 67 G HN 0.486 nan 8.290 nan 0.000 0.527 68 R N -0.654 119.855 120.500 0.016 0.000 2.549 68 R HA 0.184 4.524 4.340 0.000 0.000 0.344 68 R C -0.202 176.105 176.300 0.012 0.000 0.979 68 R CA 0.296 56.408 56.100 0.020 0.000 1.140 68 R CB 0.835 31.160 30.300 0.042 0.000 1.377 68 R HN 0.288 nan 8.270 nan 0.000 0.541 69 T N 2.124 116.678 114.554 0.001 0.000 2.771 69 T HA 0.250 4.601 4.350 0.000 0.000 0.281 69 T C -1.967 172.696 174.700 -0.060 0.000 0.982 69 T CA -1.456 60.632 62.100 -0.021 0.000 0.978 69 T CB 2.245 71.106 68.868 -0.012 0.000 0.930 69 T HN -0.164 nan 8.240 nan 0.000 0.447 70 P HA -0.134 nan 4.420 nan 0.000 0.224 70 P C 1.323 178.548 177.300 -0.125 0.000 0.880 70 P CA 0.812 63.861 63.100 -0.086 0.000 1.070 70 P CB -0.158 31.492 31.700 -0.083 0.000 0.652 71 G N -0.342 108.354 108.800 -0.173 0.000 3.325 71 G HA2 0.080 4.040 3.960 0.000 0.000 0.242 71 G HA3 0.080 4.040 3.960 0.000 0.000 0.242 71 G C 0.282 174.998 174.900 -0.306 0.000 1.120 71 G CA -0.024 44.938 45.100 -0.231 0.000 1.778 71 G HN 0.381 nan 8.290 nan 0.000 0.610 72 S N -0.466 115.097 115.700 -0.229 0.000 2.552 72 S HA 0.141 4.611 4.470 0.000 0.000 0.289 72 S C 1.505 175.970 174.600 -0.225 0.000 1.304 72 S CA -0.045 58.020 58.200 -0.226 0.000 1.063 72 S CB 0.597 63.719 63.200 -0.131 0.000 0.848 72 S HN 0.590 nan 8.310 nan 0.000 0.499 73 R N 2.753 123.101 120.500 -0.253 0.000 2.394 73 R HA 0.242 4.582 4.340 0.000 0.000 0.220 73 R C 0.426 176.653 176.300 -0.120 0.000 0.887 73 R CA 0.188 56.171 56.100 -0.195 0.000 1.034 73 R CB -0.233 29.924 30.300 -0.238 0.000 1.179 73 R HN 0.934 nan 8.270 nan 0.000 0.561 74 N N 1.710 120.349 118.700 -0.102 0.000 2.699 74 N HA -0.195 4.545 4.740 0.000 0.000 0.256 74 N C 0.492 176.010 175.510 0.013 0.000 0.993 74 N CA -0.352 52.684 53.050 -0.024 0.000 0.759 74 N CB -0.458 38.017 38.487 -0.019 0.000 0.906 74 N HN 0.257 nan 8.380 nan 0.000 0.541 75 L N -1.005 120.212 121.223 -0.010 0.000 2.261 75 L HA -0.214 4.126 4.340 0.000 0.000 0.216 75 L C 2.041 179.050 176.870 0.230 0.000 1.114 75 L CA 1.100 55.979 54.840 0.065 0.000 0.777 75 L CB -0.164 41.824 42.059 -0.118 0.000 0.910 75 L HN 0.587 nan 8.230 nan 0.000 0.440 76 c N -0.073 118.694 118.600 0.279 0.000 2.697 76 c HA 0.127 4.697 4.570 0.000 0.000 0.267 76 c C 0.841 175.004 174.090 0.121 0.000 1.278 76 c CA -0.737 55.729 56.329 0.228 0.000 1.708 76 c CB -1.369 41.289 42.510 0.247 0.000 1.860 76 c HN 0.603 nan 8.230 nan 0.000 0.589 77 N N 0.946 119.700 118.700 0.090 0.000 2.688 77 N HA -0.215 4.525 4.740 0.000 0.000 0.258 77 N C -0.807 174.726 175.510 0.038 0.000 1.016 77 N CA 1.010 54.090 53.050 0.049 0.000 0.747 77 N CB -0.931 37.582 38.487 0.044 0.000 0.895 77 N HN 0.571 nan 8.380 nan 0.000 0.543 78 I N -0.471 120.119 120.570 0.033 0.000 2.785 78 I HA 0.358 4.528 4.170 0.000 0.000 0.293 78 I C -2.467 173.643 176.117 -0.012 0.000 1.446 78 I CA -1.831 59.477 61.300 0.013 0.000 1.028 78 I CB 2.528 40.541 38.000 0.023 0.000 1.349 78 I HN -0.143 nan 8.210 nan 0.000 0.438 79 P HA 0.164 nan 4.420 nan 0.000 0.276 79 P C 0.615 177.839 177.300 -0.127 0.000 1.230 79 P CA -0.034 63.023 63.100 -0.072 0.000 0.776 79 P CB 1.015 32.682 31.700 -0.056 0.000 0.888 80 c N 1.998 120.451 118.600 -0.245 0.000 2.403 80 c HA -0.142 4.428 4.570 0.000 0.000 0.282 80 c C 2.974 176.838 174.090 -0.377 0.000 1.297 80 c CA 1.809 57.852 56.329 -0.476 0.000 1.785 80 c CB -1.937 39.876 42.510 -1.160 0.000 1.963 80 c HN 0.719 nan 8.230 nan 0.000 0.507 81 S N 1.924 117.485 115.700 -0.232 0.000 2.400 81 S HA -0.129 4.341 4.470 0.000 0.000 0.232 81 S C 1.890 176.465 174.600 -0.042 0.000 1.025 81 S CA 1.382 59.526 58.200 -0.093 0.000 0.993 81 S CB -0.502 62.669 63.200 -0.048 0.000 0.808 81 S HN 0.666 nan 8.310 nan 0.000 0.478 82 A N 1.434 124.224 122.820 -0.050 0.000 2.121 82 A HA 0.296 4.616 4.320 0.000 0.000 0.218 82 A C 2.023 179.605 177.584 -0.003 0.000 1.154 82 A CA 0.826 52.852 52.037 -0.019 0.000 0.679 82 A CB -0.626 18.363 19.000 -0.019 0.000 0.795 82 A HN 0.599 nan 8.150 nan 0.000 0.458 83 L N -1.145 120.074 121.223 -0.007 0.000 2.611 83 L HA 0.145 4.485 4.340 0.000 0.000 0.229 83 L C 0.854 177.774 176.870 0.083 0.000 1.137 83 L CA -0.120 54.742 54.840 0.036 0.000 0.901 83 L CB 0.062 42.154 42.059 0.056 0.000 1.098 83 L HN 0.195 nan 8.230 nan 0.000 0.456 84 L N -0.929 120.341 121.223 0.078 0.000 2.910 84 L HA 0.242 4.582 4.340 0.000 0.000 0.252 84 L C 0.941 177.858 176.870 0.078 0.000 1.195 84 L CA 0.381 55.285 54.840 0.107 0.000 1.003 84 L CB 0.219 42.358 42.059 0.133 0.000 1.328 84 L HN 0.022 nan 8.230 nan 0.000 0.540 85 S N -1.895 113.841 115.700 0.061 0.000 2.632 85 S HA 0.216 4.687 4.470 0.000 0.000 0.271 85 S C 1.423 176.066 174.600 0.072 0.000 1.260 85 S CA -0.203 58.029 58.200 0.053 0.000 1.010 85 S CB 1.247 64.470 63.200 0.037 0.000 0.965 85 S HN 0.229 nan 8.310 nan 0.000 0.534 86 S N 1.401 117.138 115.700 0.061 0.000 2.515 86 S HA 0.025 4.495 4.470 0.000 0.000 0.231 86 S C 0.271 174.941 174.600 0.117 0.000 0.987 86 S CA 0.271 58.514 58.200 0.071 0.000 0.936 86 S CB -0.247 62.954 63.200 0.001 0.000 0.766 86 S HN 0.769 nan 8.310 nan 0.000 0.528 87 D N 1.697 122.147 120.400 0.082 0.000 2.313 87 D HA 0.129 4.769 4.640 0.000 0.000 0.239 87 D C 1.018 177.333 176.300 0.024 0.000 1.142 87 D CA -0.470 53.576 54.000 0.076 0.000 0.847 87 D CB 0.650 41.483 40.800 0.056 0.000 1.082 87 D HN 0.305 nan 8.370 nan 0.000 0.480 88 I N 0.944 121.478 120.570 -0.061 0.000 3.564 88 I HA -0.027 4.144 4.170 0.000 0.000 0.294 88 I C 1.216 177.147 176.117 -0.310 0.000 1.289 88 I CA -0.152 61.013 61.300 -0.225 0.000 1.325 88 I CB -0.195 37.559 38.000 -0.409 0.000 1.039 88 I HN 0.103 nan 8.210 nan 0.000 0.474 89 T N 2.227 116.675 114.554 -0.178 0.000 2.592 89 T HA -0.292 4.058 4.350 0.000 0.000 0.267 89 T C 2.137 176.802 174.700 -0.057 0.000 1.060 89 T CA 2.478 64.562 62.100 -0.026 0.000 1.167 89 T CB -0.398 68.533 68.868 0.105 0.000 0.863 89 T HN 0.656 nan 8.240 nan 0.000 0.431 90 A N 0.931 123.727 122.820 -0.040 0.000 1.902 90 A HA -0.084 4.237 4.320 0.000 0.000 0.217 90 A C 2.643 180.196 177.584 -0.052 0.000 1.181 90 A CA 2.022 54.040 52.037 -0.032 0.000 0.623 90 A CB -0.859 18.134 19.000 -0.012 0.000 0.818 90 A HN 0.441 nan 8.150 nan 0.000 0.443 91 S N -0.597 115.061 115.700 -0.071 0.000 2.368 91 S HA -0.110 4.360 4.470 0.000 0.000 0.224 91 S C 1.897 176.414 174.600 -0.140 0.000 1.029 91 S CA 1.371 59.529 58.200 -0.070 0.000 0.988 91 S CB -0.354 62.806 63.200 -0.067 0.000 0.838 91 S HN 0.347 nan 8.310 nan 0.000 0.462 92 V N 2.796 122.575 119.914 -0.225 0.000 2.358 92 V HA -0.156 3.964 4.120 0.000 0.000 0.246 92 V C 2.110 178.036 176.094 -0.281 0.000 1.047 92 V CA 1.521 63.626 62.300 -0.326 0.000 1.035 92 V CB -0.806 30.802 31.823 -0.358 0.000 0.658 92 V HN 0.403 nan 8.190 nan 0.000 0.452 93 N N -0.385 118.212 118.700 -0.172 0.000 2.069 93 N HA -0.203 4.538 4.740 0.000 0.000 0.191 93 N C 1.878 177.324 175.510 -0.107 0.000 1.031 93 N CA 1.880 54.852 53.050 -0.130 0.000 0.852 93 N CB -0.954 37.497 38.487 -0.060 0.000 1.018 93 N HN 0.571 nan 8.380 nan 0.000 0.423 94 c N 0.811 119.367 118.600 -0.072 0.000 2.466 94 c HA 0.184 4.754 4.570 0.000 0.000 0.278 94 c C 2.727 176.759 174.090 -0.097 0.000 1.288 94 c CA 0.912 57.217 56.329 -0.040 0.000 1.722 94 c CB -1.262 41.256 42.510 0.012 0.000 2.017 94 c HN 0.463 nan 8.230 nan 0.000 0.488 95 A N 0.265 123.039 122.820 -0.076 0.000 1.972 95 A HA -0.185 4.135 4.320 0.000 0.000 0.219 95 A C 2.208 179.790 177.584 -0.003 0.000 1.169 95 A CA 1.805 53.882 52.037 0.068 0.000 0.635 95 A CB -0.578 18.401 19.000 -0.036 0.000 0.810 95 A HN 0.767 nan 8.150 nan 0.000 0.446 96 K N -0.575 119.690 120.400 -0.225 0.000 2.148 96 K HA -0.125 4.195 4.320 0.000 0.000 0.204 96 K C 2.146 178.789 176.600 0.072 0.000 1.050 96 K CA 1.518 57.657 56.287 -0.245 0.000 0.942 96 K CB -0.079 32.069 32.500 -0.586 0.000 0.724 96 K HN 0.527 nan 8.250 nan 0.000 0.446 97 K N 1.234 121.635 120.400 0.002 0.000 2.076 97 K HA -0.033 4.287 4.320 0.000 0.000 0.204 97 K C 1.968 178.547 176.600 -0.035 0.000 1.051 97 K CA 0.770 57.088 56.287 0.052 0.000 0.949 97 K CB 0.054 32.604 32.500 0.083 0.000 0.726 97 K HN -0.004 nan 8.250 nan 0.000 0.443 98 I N 0.603 120.977 120.570 -0.327 0.000 2.163 98 I HA -0.266 3.904 4.170 0.000 0.000 0.243 98 I C 2.229 178.193 176.117 -0.255 0.000 1.085 98 I CA 1.036 61.893 61.300 -0.738 0.000 1.347 98 I CB -0.215 37.052 38.000 -1.222 0.000 1.044 98 I HN 0.057 nan 8.210 nan 0.000 0.408 99 V N -0.177 119.756 119.914 0.032 0.000 3.141 99 V HA -0.152 3.968 4.120 0.000 0.000 0.265 99 V C 2.083 178.292 176.094 0.191 0.000 1.126 99 V CA 1.688 64.097 62.300 0.181 0.000 1.141 99 V CB -0.111 31.982 31.823 0.450 0.000 0.743 99 V HN 0.350 nan 8.190 nan 0.000 0.492 100 S N -0.282 115.521 115.700 0.171 0.000 2.603 100 S HA 0.018 4.489 4.470 0.000 0.000 0.220 100 S C 0.593 175.255 174.600 0.104 0.000 0.967 100 S CA 0.240 58.527 58.200 0.144 0.000 0.920 100 S CB -0.229 63.064 63.200 0.154 0.000 0.773 100 S HN 0.840 nan 8.310 nan 0.000 0.529 101 D N 0.015 120.471 120.400 0.093 0.000 2.348 101 D HA 0.421 5.061 4.640 0.000 0.000 0.249 101 D C 1.497 177.834 176.300 0.063 0.000 1.110 101 D CA 0.074 54.124 54.000 0.084 0.000 0.967 101 D CB 0.743 41.604 40.800 0.102 0.000 1.139 101 D HN 0.005 nan 8.370 nan 0.000 0.466 102 G N 1.273 110.103 108.800 0.048 0.000 2.479 102 G HA2 -0.262 3.699 3.960 0.000 0.000 0.220 102 G HA3 -0.262 3.699 3.960 0.000 0.000 0.220 102 G C 1.142 176.068 174.900 0.044 0.000 1.115 102 G CA 0.295 45.420 45.100 0.043 0.000 0.757 102 G HN 0.546 nan 8.290 nan 0.000 0.560 103 N N 1.189 119.903 118.700 0.023 0.000 2.515 103 N HA 0.029 4.769 4.740 0.000 0.000 0.185 103 N C 1.878 177.400 175.510 0.020 0.000 1.109 103 N CA 0.837 53.893 53.050 0.010 0.000 0.903 103 N CB 0.068 38.532 38.487 -0.039 0.000 0.969 103 N HN 0.413 nan 8.380 nan 0.000 0.450 104 G N 1.923 110.749 108.800 0.044 0.000 2.614 104 G HA2 -0.363 3.598 3.960 0.000 0.000 0.303 104 G HA3 -0.363 3.598 3.960 0.000 0.000 0.303 104 G C 0.791 175.593 174.900 -0.163 0.000 1.270 104 G CA 0.522 45.663 45.100 0.068 0.000 0.988 104 G HN 0.276 nan 8.290 nan 0.000 0.551 105 M N 1.646 120.937 119.600 -0.514 0.000 2.659 105 M HA 0.037 4.517 4.480 0.000 0.000 0.243 105 M C 1.936 177.980 176.300 -0.426 0.000 1.111 105 M CA 0.458 55.272 55.300 -0.810 0.000 1.070 105 M CB -0.337 30.882 32.600 -2.303 0.000 1.525 105 M HN 0.453 nan 8.290 nan 0.000 0.517 106 N N 1.039 119.676 118.700 -0.105 0.000 2.519 106 N HA -0.073 4.667 4.740 0.000 0.000 0.186 106 N C 1.593 177.109 175.510 0.010 0.000 1.062 106 N CA 0.989 54.131 53.050 0.154 0.000 0.910 106 N CB -0.006 38.569 38.487 0.147 0.000 0.958 106 N HN 0.363 nan 8.380 nan 0.000 0.445 107 A N 0.203 122.898 122.820 -0.207 0.000 2.019 107 A HA -0.098 4.222 4.320 0.000 0.000 0.219 107 A C 0.674 177.998 177.584 -0.433 0.000 1.164 107 A CA 0.477 52.261 52.037 -0.421 0.000 0.644 107 A CB -0.203 18.312 19.000 -0.808 0.000 0.805 107 A HN 0.281 nan 8.150 nan 0.000 0.449 108 W N 0.576 121.832 121.300 -0.072 0.000 2.317 108 W HA 0.377 5.037 4.660 0.000 0.000 0.327 108 W C 0.633 177.221 176.519 0.116 0.000 1.036 108 W CA -0.877 56.467 57.345 -0.000 0.000 1.419 108 W CB 0.749 30.165 29.460 -0.073 0.000 1.253 108 W HN 0.008 nan 8.180 nan 0.000 0.392 109 V N 3.599 123.640 119.914 0.211 0.000 2.332 109 V HA -0.341 3.780 4.120 0.000 0.000 0.248 109 V C 2.305 178.486 176.094 0.146 0.000 1.055 109 V CA 2.663 65.054 62.300 0.152 0.000 1.038 109 V CB -1.001 30.874 31.823 0.088 0.000 0.651 109 V HN 0.648 nan 8.190 nan 0.000 0.450 110 A N -1.002 121.924 122.820 0.177 0.000 1.930 110 A HA -0.261 4.059 4.320 0.000 0.000 0.217 110 A C 1.948 179.585 177.584 0.088 0.000 1.175 110 A CA 1.762 53.870 52.037 0.117 0.000 0.627 110 A CB -0.837 18.263 19.000 0.166 0.000 0.815 110 A HN 0.759 nan 8.150 nan 0.000 0.443 111 W N 0.591 121.894 121.300 0.006 0.000 2.355 111 W HA -0.145 4.515 4.660 0.000 0.000 0.309 111 W C 2.332 178.804 176.519 -0.077 0.000 1.206 111 W CA 1.863 59.166 57.345 -0.069 0.000 1.284 111 W CB -0.147 29.258 29.460 -0.090 0.000 1.145 111 W HN 0.212 nan 8.180 nan 0.000 0.502 112 R N 0.599 121.168 120.500 0.116 0.000 2.096 112 R HA -0.175 4.165 4.340 0.000 0.000 0.235 112 R C 1.616 177.753 176.300 -0.272 0.000 1.127 112 R CA 2.096 58.112 56.100 -0.139 0.000 0.968 112 R CB -0.900 29.484 30.300 0.141 0.000 0.861 112 R HN 0.444 nan 8.270 nan 0.000 0.440 113 N N -0.748 117.840 118.700 -0.187 0.000 2.376 113 N HA -0.019 4.722 4.740 0.000 0.000 0.177 113 N C 1.223 176.543 175.510 -0.317 0.000 1.024 113 N CA 0.353 53.280 53.050 -0.206 0.000 0.893 113 N CB 0.263 38.671 38.487 -0.132 0.000 0.980 113 N HN 0.027 nan 8.380 nan 0.000 0.439 114 R N -0.725 119.509 120.500 -0.444 0.000 2.419 114 R HA 0.302 4.642 4.340 0.000 0.000 0.235 114 R C 0.820 176.776 176.300 -0.573 0.000 0.899 114 R CA 0.202 55.908 56.100 -0.657 0.000 1.048 114 R CB -0.076 29.428 30.300 -1.328 0.000 1.182 114 R HN 0.267 nan 8.270 nan 0.000 0.544 115 c N 0.223 118.475 118.600 -0.580 0.000 2.426 115 c HA 0.261 4.832 4.570 0.000 0.000 0.436 115 c C 1.159 174.848 174.090 -0.669 0.000 1.380 115 c CA -0.490 55.506 56.329 -0.555 0.000 2.446 115 c CB 0.375 42.508 42.510 -0.628 0.000 2.794 115 c HN 0.219 nan 8.230 nan 0.000 0.559 116 K N 1.244 120.957 120.400 -1.145 0.000 2.472 116 K HA 0.325 4.645 4.320 0.000 0.000 0.280 116 K C 1.107 177.461 176.600 -0.409 0.000 1.028 116 K CA 1.265 56.998 56.287 -0.923 0.000 1.045 116 K CB -0.191 31.627 32.500 -1.136 0.000 0.902 116 K HN 0.675 nan 8.250 nan 0.000 0.478 117 G N 2.385 111.053 108.800 -0.221 0.000 2.195 117 G HA2 -0.284 3.676 3.960 0.000 0.000 0.246 117 G HA3 -0.284 3.676 3.960 0.000 0.000 0.246 117 G C 0.177 175.026 174.900 -0.085 0.000 0.984 117 G CA 0.466 45.492 45.100 -0.124 0.000 0.633 117 G HN 0.823 nan 8.290 nan 0.000 0.525 118 T N -1.982 112.519 114.554 -0.088 0.000 2.923 118 T HA 0.551 4.902 4.350 0.000 0.000 0.281 118 T C -0.124 174.600 174.700 0.040 0.000 0.995 118 T CA 0.279 62.368 62.100 -0.018 0.000 0.985 118 T CB 2.028 70.900 68.868 0.007 0.000 1.114 118 T HN 0.088 nan 8.240 nan 0.000 0.548 119 D N 1.328 121.767 120.400 0.064 0.000 2.545 119 D HA 0.097 4.737 4.640 0.000 0.000 0.227 119 D C 1.656 178.055 176.300 0.164 0.000 1.150 119 D CA -0.368 53.680 54.000 0.081 0.000 1.046 119 D CB -0.424 40.401 40.800 0.042 0.000 1.098 119 D HN 0.513 nan 8.370 nan 0.000 0.502 120 V N 1.498 121.536 119.914 0.206 0.000 2.594 120 V HA -0.246 3.874 4.120 0.000 0.000 0.253 120 V C 2.130 178.433 176.094 0.348 0.000 1.069 120 V CA 1.529 64.039 62.300 0.350 0.000 1.082 120 V CB -0.955 31.018 31.823 0.251 0.000 0.680 120 V HN 0.369 nan 8.190 nan 0.000 0.469 121 Q N 1.482 121.405 119.800 0.205 0.000 2.234 121 Q HA -0.068 4.272 4.340 0.000 0.000 0.206 121 Q C 2.141 178.217 176.000 0.127 0.000 0.980 121 Q CA 1.973 57.872 55.803 0.158 0.000 0.869 121 Q CB -0.734 28.064 28.738 0.101 0.000 0.912 121 Q HN 0.747 nan 8.270 nan 0.000 0.436 122 A N -0.695 122.170 122.820 0.075 0.000 2.024 122 A HA -0.173 4.147 4.320 0.000 0.000 0.220 122 A C 1.448 178.944 177.584 -0.146 0.000 1.164 122 A CA 1.278 53.269 52.037 -0.076 0.000 0.643 122 A CB -1.064 17.826 19.000 -0.183 0.000 0.806 122 A HN 0.679 nan 8.150 nan 0.000 0.451 123 W N 0.019 121.369 121.300 0.083 0.000 2.699 123 W HA 0.089 4.749 4.660 0.000 0.000 0.249 123 W C 1.689 178.253 176.519 0.075 0.000 1.280 123 W CA 0.917 58.320 57.345 0.098 0.000 1.345 123 W CB -0.137 29.402 29.460 0.132 0.000 1.128 123 W HN 0.534 nan 8.180 nan 0.000 0.642 124 I N -3.124 117.571 120.570 0.208 0.000 4.154 124 I HA 0.334 4.504 4.170 0.000 0.000 0.334 124 I C 0.920 177.080 176.117 0.073 0.000 1.371 124 I CA -0.435 60.949 61.300 0.139 0.000 1.110 124 I CB -0.212 37.872 38.000 0.140 0.000 1.085 124 I HN -0.357 nan 8.210 nan 0.000 0.398 125 R N 2.109 122.634 120.500 0.042 0.000 2.582 125 R HA 0.385 4.725 4.340 0.000 0.000 0.271 125 R C 0.974 177.273 176.300 -0.001 0.000 1.078 125 R CA 0.707 56.815 56.100 0.014 0.000 1.127 125 R CB 0.658 30.955 30.300 -0.006 0.000 1.038 125 R HN 0.471 nan 8.270 nan 0.000 0.500 126 G N 0.823 109.623 108.800 -0.000 0.000 2.147 126 G HA2 -0.268 3.693 3.960 0.000 0.000 0.244 126 G HA3 -0.268 3.693 3.960 0.000 0.000 0.244 126 G C -0.242 174.660 174.900 0.003 0.000 1.005 126 G CA -0.042 45.055 45.100 -0.005 0.000 0.713 126 G HN 0.581 nan 8.290 nan 0.000 0.515 127 c N 0.270 118.878 118.600 0.013 0.000 2.634 127 c HA 0.767 5.337 4.570 0.000 0.000 0.313 127 c C 0.407 174.507 174.090 0.016 0.000 1.198 127 c CA -1.504 54.834 56.329 0.016 0.000 1.605 127 c CB 1.713 44.239 42.510 0.026 0.000 2.196 127 c HN 0.454 nan 8.230 nan 0.000 0.486 128 R N 2.558 123.066 120.500 0.014 0.000 2.216 128 R HA 0.666 5.007 4.340 0.000 0.000 0.332 128 R C -0.671 175.639 176.300 0.017 0.000 1.056 128 R CA 0.183 56.291 56.100 0.013 0.000 0.901 128 R CB 0.008 30.314 30.300 0.010 0.000 1.039 128 R HN 0.669 nan 8.270 nan 0.000 0.456 129 L N 0.000 121.234 121.223 0.019 0.000 2.949 129 L HA 0.000 4.340 4.340 0.000 0.000 0.249 129 L CA 0.000 54.853 54.840 0.021 0.000 0.813 129 L CB 0.000 42.076 42.059 0.029 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502