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 1ua6_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 0.000 176.596 176.600 -0.006 0.000 0.988 1 K CA 0.000 56.252 56.287 -0.058 0.000 0.838 1 K CB 0.000 32.384 32.500 -0.193 0.000 1.064 2 V N 2.626 122.524 119.914 -0.027 0.000 2.334 2 V HA 0.399 4.519 4.120 0.000 0.000 0.281 2 V C -0.640 175.474 176.094 0.034 0.000 1.016 2 V CA -0.577 61.773 62.300 0.083 0.000 0.832 2 V CB 0.185 32.061 31.823 0.089 0.000 0.999 2 V HN 0.579 nan 8.190 nan 0.000 0.439 3 F N 2.598 122.562 119.950 0.024 0.000 2.450 3 F HA 0.517 5.044 4.527 0.000 0.000 0.339 3 F C 1.346 177.047 175.800 -0.166 0.000 1.146 3 F CA 0.619 58.563 58.000 -0.093 0.000 1.267 3 F CB 0.705 39.592 39.000 -0.188 0.000 1.178 3 F HN 0.541 nan 8.300 nan 0.000 0.585 4 G N 1.803 110.606 108.800 0.004 0.000 2.476 4 G HA2 0.245 4.205 3.960 0.000 0.000 0.286 4 G HA3 0.245 4.205 3.960 0.000 0.000 0.286 4 G C 0.747 175.496 174.900 -0.251 0.000 1.177 4 G CA -0.618 44.446 45.100 -0.059 0.000 0.870 4 G HN 0.770 nan 8.290 nan 0.000 0.528 5 R N 0.262 120.608 120.500 -0.256 0.000 2.097 5 R HA -0.170 4.170 4.340 0.000 0.000 0.236 5 R C 2.383 178.586 176.300 -0.162 0.000 1.135 5 R CA 2.394 58.309 56.100 -0.308 0.000 0.934 5 R CB -0.726 29.624 30.300 0.084 0.000 0.846 5 R HN 0.548 nan 8.270 nan 0.000 0.431 6 c N 0.580 119.151 118.600 -0.048 0.000 2.422 6 c HA -0.054 4.516 4.570 0.000 0.000 0.279 6 c C 2.571 176.655 174.090 -0.010 0.000 1.305 6 c CA 0.922 57.244 56.329 -0.011 0.000 1.757 6 c CB -0.889 41.625 42.510 0.007 0.000 1.962 6 c HN 0.670 nan 8.230 nan 0.000 0.499 7 E N 0.538 120.738 120.200 0.001 0.000 2.077 7 E HA -0.230 4.120 4.350 0.000 0.000 0.193 7 E C 2.043 178.714 176.600 0.118 0.000 0.989 7 E CA 1.075 57.523 56.400 0.080 0.000 0.800 7 E CB -0.180 29.586 29.700 0.111 0.000 0.746 7 E HN 0.503 nan 8.360 nan 0.000 0.452 8 L N 0.803 122.020 121.223 -0.009 0.000 2.093 8 L HA -0.001 4.339 4.340 0.000 0.000 0.208 8 L C 2.268 179.027 176.870 -0.185 0.000 1.085 8 L CA 1.948 56.617 54.840 -0.284 0.000 0.755 8 L CB -0.671 41.049 42.059 -0.565 0.000 0.904 8 L HN 0.192 nan 8.230 nan 0.000 0.435 9 A N -0.312 122.448 122.820 -0.100 0.000 1.883 9 A HA -0.179 4.141 4.320 0.000 0.000 0.217 9 A C 2.466 180.044 177.584 -0.010 0.000 1.186 9 A CA 2.080 54.102 52.037 -0.024 0.000 0.624 9 A CB -1.249 17.767 19.000 0.026 0.000 0.822 9 A HN 0.554 nan 8.150 nan 0.000 0.444 10 A N -0.289 122.533 122.820 0.003 0.000 1.877 10 A HA 0.151 4.471 4.320 0.000 0.000 0.216 10 A C 2.536 180.134 177.584 0.024 0.000 1.186 10 A CA 2.260 54.308 52.037 0.019 0.000 0.620 10 A CB -1.092 17.925 19.000 0.029 0.000 0.822 10 A HN 1.106 nan 8.150 nan 0.000 0.443 11 A N -0.497 122.342 122.820 0.032 0.000 1.877 11 A HA -0.144 4.176 4.320 0.000 0.000 0.216 11 A C 2.279 179.904 177.584 0.069 0.000 1.186 11 A CA 1.883 53.968 52.037 0.080 0.000 0.620 11 A CB -0.576 18.465 19.000 0.068 0.000 0.822 11 A HN 0.529 nan 8.150 nan 0.000 0.443 12 M N -0.956 118.603 119.600 -0.067 0.000 2.159 12 M HA -0.154 4.326 4.480 0.000 0.000 0.263 12 M C 2.264 178.529 176.300 -0.059 0.000 1.063 12 M CA 1.969 57.202 55.300 -0.112 0.000 1.110 12 M CB -0.309 32.195 32.600 -0.159 0.000 1.374 12 M HN 0.501 nan 8.290 nan 0.000 0.411 13 K N 0.525 120.912 120.400 -0.022 0.000 2.097 13 K HA -0.167 4.153 4.320 0.000 0.000 0.205 13 K C 2.099 178.685 176.600 -0.022 0.000 1.050 13 K CA 1.252 57.532 56.287 -0.011 0.000 0.938 13 K CB -0.011 32.495 32.500 0.010 0.000 0.718 13 K HN 0.131 nan 8.250 nan 0.000 0.442 14 R N -0.395 120.094 120.500 -0.018 0.000 2.120 14 R HA -0.095 4.245 4.340 0.000 0.000 0.234 14 R C 1.307 177.512 176.300 -0.159 0.000 1.123 14 R CA 1.265 57.323 56.100 -0.071 0.000 0.975 14 R CB -0.033 30.231 30.300 -0.060 0.000 0.866 14 R HN 0.361 nan 8.270 nan 0.000 0.446 15 H N -0.973 118.028 119.070 -0.116 0.000 2.555 15 H HA 0.113 4.669 4.556 0.000 0.000 0.283 15 H C 0.577 175.788 175.328 -0.195 0.000 1.037 15 H CA 0.718 56.673 56.048 -0.156 0.000 1.169 15 H CB 0.517 30.159 29.762 -0.199 0.000 1.375 15 H HN 0.546 nan 8.280 nan 0.000 0.582 16 G N 1.366 110.118 108.800 -0.080 0.000 2.198 16 G HA2 -0.269 3.691 3.960 0.000 0.000 0.260 16 G HA3 -0.269 3.691 3.960 0.000 0.000 0.260 16 G C 0.873 175.699 174.900 -0.124 0.000 1.025 16 G CA 0.296 45.351 45.100 -0.075 0.000 0.769 16 G HN 0.455 nan 8.290 nan 0.000 0.507 17 L N -0.364 120.728 121.223 -0.218 0.000 2.607 17 L HA 0.231 4.571 4.340 0.000 0.000 0.228 17 L C 1.042 177.884 176.870 -0.046 0.000 1.123 17 L CA -0.022 54.587 54.840 -0.385 0.000 0.890 17 L CB 0.319 41.835 42.059 -0.905 0.000 1.103 17 L HN 0.202 nan 8.230 nan 0.000 0.468 18 D N 1.311 121.736 120.400 0.043 0.000 2.383 18 D HA 0.027 4.667 4.640 0.000 0.000 0.245 18 D C 0.454 176.850 176.300 0.160 0.000 1.263 18 D CA 0.234 54.312 54.000 0.130 0.000 0.936 18 D CB -0.007 40.844 40.800 0.085 0.000 1.053 18 D HN 0.091 nan 8.370 nan 0.000 0.507 19 N N 2.999 121.842 118.700 0.239 0.000 2.920 19 N HA -0.257 4.483 4.740 0.000 0.000 0.247 19 N C -1.519 174.117 175.510 0.210 0.000 1.123 19 N CA 0.142 53.313 53.050 0.201 0.000 0.711 19 N CB -2.072 36.483 38.487 0.113 0.000 1.065 19 N HN 0.452 nan 8.380 nan 0.000 0.554 20 Y N 1.971 122.386 120.300 0.192 0.000 2.393 20 Y HA 0.392 4.942 4.550 0.000 0.000 0.338 20 Y C 0.752 176.807 175.900 0.259 0.000 1.029 20 Y CA -0.209 57.980 58.100 0.149 0.000 1.239 20 Y CB 0.551 39.035 38.460 0.041 0.000 1.170 20 Y HN 0.174 nan 8.280 nan 0.000 0.515 21 R N 4.511 124.813 120.500 -0.330 0.000 3.322 21 R HA -0.212 4.128 4.340 0.000 0.000 0.253 21 R C 0.987 177.287 176.300 -0.001 0.000 0.987 21 R CA 0.959 56.958 56.100 -0.168 0.000 0.666 21 R CB -2.208 28.006 30.300 -0.142 0.000 1.072 21 R HN 1.411 nan 8.270 nan 0.000 0.447 22 G N -1.791 106.988 108.800 -0.035 0.000 2.179 22 G HA2 -0.375 3.586 3.960 0.000 0.000 0.260 22 G HA3 -0.375 3.586 3.960 0.000 0.000 0.260 22 G C -0.282 174.492 174.900 -0.210 0.000 0.977 22 G CA 0.512 45.527 45.100 -0.141 0.000 0.641 22 G HN 0.413 nan 8.290 nan 0.000 0.533 23 Y N 2.028 122.414 120.300 0.144 0.000 2.331 23 Y HA 0.557 5.107 4.550 0.000 0.000 0.338 23 Y C 1.078 177.110 175.900 0.221 0.000 0.976 23 Y CA -0.365 57.822 58.100 0.144 0.000 1.137 23 Y CB 1.560 40.067 38.460 0.080 0.000 1.172 23 Y HN 0.349 nan 8.280 nan 0.000 0.478 24 S N 2.453 118.326 115.700 0.289 0.000 2.593 24 S HA 0.045 4.515 4.470 0.000 0.000 0.269 24 S C 1.114 175.907 174.600 0.321 0.000 1.334 24 S CA -0.766 57.587 58.200 0.254 0.000 1.015 24 S CB 0.887 64.196 63.200 0.182 0.000 0.912 24 S HN 0.765 nan 8.310 nan 0.000 0.541 25 L N 2.735 124.133 121.223 0.292 0.000 2.043 25 L HA 0.013 4.353 4.340 0.000 0.000 0.212 25 L C 2.434 179.472 176.870 0.280 0.000 1.075 25 L CA 2.487 57.513 54.840 0.310 0.000 0.752 25 L CB -1.527 40.647 42.059 0.191 0.000 0.891 25 L HN 1.007 nan 8.230 nan 0.000 0.432 26 G N -0.831 108.112 108.800 0.239 0.000 2.469 26 G HA2 -0.349 3.611 3.960 0.000 0.000 0.220 26 G HA3 -0.349 3.611 3.960 0.000 0.000 0.220 26 G C 1.502 176.517 174.900 0.193 0.000 1.136 26 G CA 0.937 46.194 45.100 0.261 0.000 0.759 26 G HN 0.502 nan 8.290 nan 0.000 0.562 27 N N 0.248 119.030 118.700 0.136 0.000 2.104 27 N HA -0.128 4.612 4.740 0.000 0.000 0.190 27 N C 1.978 177.327 175.510 -0.268 0.000 1.024 27 N CA 1.387 54.446 53.050 0.016 0.000 0.853 27 N CB -0.309 38.090 38.487 -0.146 0.000 1.008 27 N HN 0.622 nan 8.380 nan 0.000 0.424 28 W N 0.965 122.202 121.300 -0.105 0.000 2.418 28 W HA 0.008 4.668 4.660 -0.000 0.000 0.292 28 W C 2.345 178.741 176.519 -0.204 0.000 1.213 28 W CA -0.029 57.163 57.345 -0.256 0.000 1.283 28 W CB -0.687 28.619 29.460 -0.256 0.000 1.119 28 W HN -0.195 nan 8.180 nan 0.000 0.542 29 V N -0.401 119.565 119.914 0.087 0.000 2.307 29 V HA -0.321 3.799 4.120 0.000 0.000 0.245 29 V C 2.179 178.175 176.094 -0.163 0.000 1.045 29 V CA 1.735 64.066 62.300 0.053 0.000 1.024 29 V CB -1.228 30.686 31.823 0.151 0.000 0.651 29 V HN 0.409 nan 8.190 nan 0.000 0.449 30 c N 0.484 118.831 118.600 -0.422 0.000 2.429 30 c HA -0.120 4.450 4.570 0.000 0.000 0.277 30 c C 3.096 176.952 174.090 -0.390 0.000 1.262 30 c CA 0.895 56.686 56.329 -0.895 0.000 1.733 30 c CB -1.224 40.909 42.510 -0.629 0.000 2.010 30 c HN 0.584 nan 8.230 nan 0.000 0.483 31 A N 0.420 123.145 122.820 -0.159 0.000 1.883 31 A HA 0.052 4.372 4.320 0.000 0.000 0.217 31 A C 2.496 179.969 177.584 -0.184 0.000 1.186 31 A CA 2.377 54.348 52.037 -0.110 0.000 0.624 31 A CB -1.254 17.509 19.000 -0.395 0.000 0.822 31 A HN 0.870 nan 8.150 nan 0.000 0.444 32 A N -0.209 122.495 122.820 -0.193 0.000 1.933 32 A HA -0.154 4.167 4.320 0.000 0.000 0.218 32 A C 2.050 179.407 177.584 -0.378 0.000 1.175 32 A CA 2.414 54.371 52.037 -0.133 0.000 0.628 32 A CB -0.409 18.629 19.000 0.063 0.000 0.814 32 A HN 0.506 nan 8.150 nan 0.000 0.444 33 K N -0.411 119.529 120.400 -0.766 0.000 2.002 33 K HA -0.105 4.215 4.320 0.000 0.000 0.209 33 K C 1.240 177.239 176.600 -1.001 0.000 1.048 33 K CA 1.985 57.379 56.287 -1.489 0.000 0.930 33 K CB -0.658 30.754 32.500 -1.813 0.000 0.714 33 K HN 0.368 nan 8.250 nan 0.000 0.438 34 F N 1.010 120.719 119.950 -0.402 0.000 2.615 34 F HA 0.149 4.676 4.527 0.000 0.000 0.297 34 F C 2.010 177.735 175.800 -0.126 0.000 1.124 34 F CA 0.454 58.322 58.000 -0.219 0.000 1.451 34 F CB 0.087 38.986 39.000 -0.167 0.000 1.103 34 F HN 0.088 nan 8.300 nan 0.000 0.569 35 E N -0.369 119.831 120.200 0.001 0.000 2.102 35 E HA -0.019 4.331 4.350 0.000 0.000 0.190 35 E C 1.770 178.377 176.600 0.011 0.000 0.971 35 E CA 1.460 57.893 56.400 0.055 0.000 0.821 35 E CB -0.137 29.617 29.700 0.090 0.000 0.777 35 E HN 0.380 nan 8.360 nan 0.000 0.460 36 S N -0.956 114.707 115.700 -0.061 0.000 2.893 36 S HA 0.088 4.558 4.470 0.000 0.000 0.258 36 S C 0.366 174.911 174.600 -0.093 0.000 1.034 36 S CA 0.071 58.248 58.200 -0.039 0.000 1.167 36 S CB -0.323 62.886 63.200 0.016 0.000 1.137 36 S HN 0.287 nan 8.310 nan 0.000 0.650 37 N N 0.985 119.529 118.700 -0.261 0.000 2.735 37 N HA -0.228 4.512 4.740 0.000 0.000 0.248 37 N C -0.726 174.665 175.510 -0.199 0.000 1.083 37 N CA 0.654 53.475 53.050 -0.381 0.000 0.703 37 N CB -1.173 37.206 38.487 -0.179 0.000 1.005 37 N HN 0.487 nan 8.380 nan 0.000 0.550 38 F N -2.296 117.628 119.950 -0.043 0.000 2.953 38 F HA -0.250 4.278 4.527 0.000 0.000 0.292 38 F C 0.667 176.537 175.800 0.116 0.000 0.747 38 F CA 1.222 59.238 58.000 0.028 0.000 1.222 38 F CB -2.312 36.730 39.000 0.070 0.000 1.457 38 F HN 0.423 nan 8.300 nan 0.000 0.383 39 N N 0.481 119.308 118.700 0.212 0.000 2.437 39 N HA 0.286 5.026 4.740 0.000 0.000 0.259 39 N C 1.259 176.861 175.510 0.153 0.000 0.983 39 N CA 0.608 53.759 53.050 0.169 0.000 0.937 39 N CB 0.920 39.464 38.487 0.095 0.000 1.122 39 N HN 0.231 nan 8.380 nan 0.000 0.499 40 T N 0.759 115.424 114.554 0.186 0.000 3.098 40 T HA -0.077 4.273 4.350 0.000 0.000 0.266 40 T C 1.043 175.810 174.700 0.112 0.000 1.145 40 T CA 0.881 63.076 62.100 0.158 0.000 1.092 40 T CB 0.096 69.077 68.868 0.189 0.000 0.908 40 T HN 0.522 nan 8.240 nan 0.000 0.526 41 Q N 0.514 120.370 119.800 0.093 0.000 2.319 41 Q HA 0.457 4.797 4.340 0.000 0.000 0.209 41 Q C 1.047 177.084 176.000 0.061 0.000 0.884 41 Q CA 0.188 56.037 55.803 0.076 0.000 0.938 41 Q CB 0.241 29.014 28.738 0.058 0.000 1.098 41 Q HN 0.712 nan 8.270 nan 0.000 0.517 42 A N 2.343 125.196 122.820 0.056 0.000 2.567 42 A HA 0.248 4.568 4.320 0.000 0.000 0.240 42 A C 0.365 177.947 177.584 -0.003 0.000 1.053 42 A CA 0.676 52.729 52.037 0.026 0.000 0.755 42 A CB -0.116 18.902 19.000 0.030 0.000 0.978 42 A HN 0.248 nan 8.150 nan 0.000 0.507 43 T N 0.407 114.925 114.554 -0.059 0.000 3.032 43 T HA 0.631 4.981 4.350 0.000 0.000 0.312 43 T C -1.006 173.596 174.700 -0.163 0.000 1.078 43 T CA -0.965 61.024 62.100 -0.185 0.000 1.028 43 T CB 1.171 69.893 68.868 -0.243 0.000 1.091 43 T HN 0.573 nan 8.240 nan 0.000 0.457 44 N N 1.328 119.915 118.700 -0.188 0.000 2.410 44 N HA 0.452 5.192 4.740 0.000 0.000 0.287 44 N C -0.778 174.657 175.510 -0.125 0.000 1.044 44 N CA -0.903 52.078 53.050 -0.113 0.000 0.881 44 N CB 1.900 40.357 38.487 -0.049 0.000 1.405 44 N HN 0.465 nan 8.380 nan 0.000 0.490 45 R N 1.571 122.014 120.500 -0.095 0.000 2.441 45 R HA 0.374 4.714 4.340 0.000 0.000 0.284 45 R C -0.266 176.013 176.300 -0.035 0.000 1.070 45 R CA -0.485 55.574 56.100 -0.069 0.000 1.047 45 R CB 0.547 30.816 30.300 -0.052 0.000 1.016 45 R HN 0.528 nan 8.270 nan 0.000 0.477 46 N N 0.213 118.900 118.700 -0.022 0.000 2.483 46 N HA 0.153 4.893 4.740 0.000 0.000 0.285 46 N C 0.626 176.132 175.510 -0.007 0.000 1.210 46 N CA -0.443 52.603 53.050 -0.006 0.000 0.931 46 N CB 1.426 39.916 38.487 0.006 0.000 1.220 46 N HN 0.378 nan 8.380 nan 0.000 0.542 47 T N -0.150 114.404 114.554 -0.000 0.000 2.833 47 T HA -0.155 4.196 4.350 0.000 0.000 0.269 47 T C 0.982 175.677 174.700 -0.008 0.000 1.054 47 T CA 1.305 63.404 62.100 -0.002 0.000 1.135 47 T CB -0.261 68.610 68.868 0.005 0.000 0.869 47 T HN 0.639 nan 8.240 nan 0.000 0.466 48 D N 0.596 120.990 120.400 -0.011 0.000 2.324 48 D HA 0.156 4.796 4.640 0.000 0.000 0.235 48 D C 1.519 177.792 176.300 -0.046 0.000 1.095 48 D CA 0.733 54.716 54.000 -0.027 0.000 0.871 48 D CB -0.543 40.240 40.800 -0.030 0.000 0.906 48 D HN 0.492 nan 8.370 nan 0.000 0.522 49 G N 0.360 109.140 108.800 -0.034 0.000 2.225 49 G HA2 -0.310 3.650 3.960 0.000 0.000 0.254 49 G HA3 -0.310 3.650 3.960 0.000 0.000 0.254 49 G C 0.486 175.364 174.900 -0.035 0.000 0.988 49 G CA 0.502 45.580 45.100 -0.036 0.000 0.625 49 G HN 0.787 nan 8.290 nan 0.000 0.527 50 S N -0.598 115.077 115.700 -0.042 0.000 2.681 50 S HA 0.806 5.276 4.470 0.000 0.000 0.270 50 S C -0.078 174.530 174.600 0.014 0.000 1.209 50 S CA 0.595 58.782 58.200 -0.023 0.000 0.988 50 S CB 2.157 65.320 63.200 -0.062 0.000 1.006 50 S HN 0.766 nan 8.310 nan 0.000 0.558 51 T N 1.117 115.716 114.554 0.076 0.000 2.933 51 T HA 0.467 4.817 4.350 0.000 0.000 0.305 51 T C -1.809 172.917 174.700 0.045 0.000 1.092 51 T CA -0.717 61.374 62.100 -0.014 0.000 1.008 51 T CB 1.507 70.294 68.868 -0.134 0.000 1.102 51 T HN 0.614 nan 8.240 nan 0.000 0.469 52 D N 1.560 121.906 120.400 -0.090 0.000 2.177 52 D HA 0.456 5.096 4.640 0.000 0.000 0.247 52 D C -0.953 175.289 176.300 -0.096 0.000 1.063 52 D CA -0.022 54.013 54.000 0.058 0.000 0.867 52 D CB 1.076 41.920 40.800 0.073 0.000 1.168 52 D HN 0.387 nan 8.370 nan 0.000 0.445 53 Y N 0.198 120.552 120.300 0.090 0.000 2.425 53 Y HA 0.533 5.083 4.550 0.000 0.000 0.344 53 Y C 1.045 176.992 175.900 0.079 0.000 0.969 53 Y CA -0.634 57.511 58.100 0.076 0.000 1.052 53 Y CB 2.087 40.587 38.460 0.067 0.000 1.215 53 Y HN 0.639 nan 8.280 nan 0.000 0.451 54 G N 1.560 110.482 108.800 0.202 0.000 2.728 54 G HA2 -0.258 3.702 3.960 0.000 0.000 0.294 54 G HA3 -0.258 3.702 3.960 0.000 0.000 0.294 54 G C 0.449 175.413 174.900 0.106 0.000 1.342 54 G CA -0.245 44.942 45.100 0.144 0.000 0.866 54 G HN 0.826 nan 8.290 nan 0.000 0.534 55 I N -0.361 120.257 120.570 0.080 0.000 2.300 55 I HA -0.090 4.080 4.170 0.000 0.000 0.252 55 I C 1.920 178.053 176.117 0.025 0.000 1.119 55 I CA 2.210 63.538 61.300 0.046 0.000 1.384 55 I CB -0.140 37.851 38.000 -0.015 0.000 1.062 55 I HN 0.424 nan 8.210 nan 0.000 0.426 56 L N 0.592 121.850 121.223 0.058 0.000 3.066 56 L HA 0.246 4.586 4.340 0.000 0.000 0.265 56 L C -0.011 177.041 176.870 0.304 0.000 1.232 56 L CA -0.261 54.641 54.840 0.103 0.000 1.031 56 L CB 0.022 42.112 42.059 0.051 0.000 1.379 56 L HN 0.126 nan 8.230 nan 0.000 0.563 57 Q N 1.230 121.162 119.800 0.220 0.000 2.437 57 Q HA -0.187 4.153 4.340 0.000 0.000 0.354 57 Q C -0.163 175.995 176.000 0.263 0.000 1.402 57 Q CA 1.023 56.962 55.803 0.227 0.000 1.020 57 Q CB -1.552 27.311 28.738 0.208 0.000 1.220 57 Q HN 0.512 nan 8.270 nan 0.000 0.368 58 I N 1.161 121.889 120.570 0.264 0.000 2.471 58 I HA 0.002 4.172 4.170 0.000 0.000 0.286 58 I C 1.108 177.428 176.117 0.338 0.000 1.079 58 I CA -0.168 61.275 61.300 0.238 0.000 1.398 58 I CB 0.435 38.550 38.000 0.192 0.000 1.403 58 I HN 0.170 nan 8.210 nan 0.000 0.530 59 N N 3.435 122.374 118.700 0.398 0.000 2.530 59 N HA 0.012 4.752 4.740 0.000 0.000 0.273 59 N C 1.009 176.710 175.510 0.318 0.000 1.173 59 N CA 0.037 53.315 53.050 0.380 0.000 0.967 59 N CB 0.921 39.646 38.487 0.396 0.000 1.109 59 N HN 0.600 nan 8.380 nan 0.000 0.453 60 S N 2.705 118.535 115.700 0.216 0.000 2.603 60 S HA 0.006 4.476 4.470 0.000 0.000 0.220 60 S C 1.575 176.125 174.600 -0.083 0.000 0.967 60 S CA 0.125 58.382 58.200 0.095 0.000 0.920 60 S CB -0.078 63.225 63.200 0.172 0.000 0.773 60 S HN 0.705 nan 8.310 nan 0.000 0.529 61 R N -0.563 119.799 120.500 -0.230 0.000 2.189 61 R HA 0.192 4.532 4.340 0.000 0.000 0.203 61 R C 0.997 176.846 176.300 -0.753 0.000 1.012 61 R CA 0.824 56.570 56.100 -0.590 0.000 1.015 61 R CB 0.048 29.811 30.300 -0.894 0.000 0.938 61 R HN 0.602 nan 8.270 nan 0.000 0.472 62 W N -2.205 118.905 121.300 -0.317 0.000 3.063 62 W HA 0.255 4.915 4.660 0.000 0.000 0.246 62 W C 1.089 177.123 176.519 -0.808 0.000 1.145 62 W CA -0.777 56.152 57.345 -0.693 0.000 1.510 62 W CB -0.080 28.706 29.460 -1.123 0.000 0.904 62 W HN -0.019 nan 8.180 nan 0.000 0.679 63 W N 0.329 121.737 121.300 0.181 0.000 2.699 63 W HA 0.235 4.896 4.660 0.000 0.000 0.267 63 W C 0.890 177.432 176.519 0.038 0.000 1.182 63 W CA 0.187 57.591 57.345 0.098 0.000 1.453 63 W CB -0.509 29.001 29.460 0.084 0.000 1.054 63 W HN -0.310 nan 8.180 nan 0.000 0.595 64 c N -0.085 118.629 118.600 0.190 0.000 2.889 64 c HA 0.679 5.249 4.570 0.000 0.000 0.307 64 c C -0.484 173.589 174.090 -0.028 0.000 1.251 64 c CA -1.334 55.028 56.329 0.055 0.000 1.593 64 c CB 0.938 43.446 42.510 -0.002 0.000 2.104 64 c HN 0.195 nan 8.230 nan 0.000 0.476 65 N N 1.087 119.749 118.700 -0.063 0.000 2.425 65 N HA 0.411 5.151 4.740 0.000 0.000 0.268 65 N C 0.214 175.657 175.510 -0.112 0.000 0.991 65 N CA -0.075 52.931 53.050 -0.074 0.000 0.931 65 N CB 0.979 39.434 38.487 -0.053 0.000 1.130 65 N HN 0.859 nan 8.380 nan 0.000 0.493 66 D N 2.236 122.583 120.400 -0.088 0.000 2.433 66 D HA 0.172 4.812 4.640 0.000 0.000 0.211 66 D C 1.099 177.388 176.300 -0.019 0.000 1.114 66 D CA 0.240 54.198 54.000 -0.070 0.000 0.837 66 D CB -0.417 40.395 40.800 0.021 0.000 0.984 66 D HN 0.684 nan 8.370 nan 0.000 0.505 67 G N 2.215 110.997 108.800 -0.031 0.000 2.196 67 G HA2 -0.406 3.554 3.960 0.000 0.000 0.268 67 G HA3 -0.406 3.554 3.960 0.000 0.000 0.268 67 G C 1.002 175.893 174.900 -0.016 0.000 0.975 67 G CA 0.746 45.832 45.100 -0.024 0.000 0.648 67 G HN 0.645 nan 8.290 nan 0.000 0.538 68 R N -0.840 119.656 120.500 -0.007 0.000 2.572 68 R HA 0.343 4.683 4.340 0.000 0.000 0.370 68 R C -0.327 175.961 176.300 -0.021 0.000 1.005 68 R CA 0.313 56.410 56.100 -0.006 0.000 1.146 68 R CB 0.214 30.522 30.300 0.013 0.000 1.390 68 R HN 0.208 nan 8.270 nan 0.000 0.553 69 T N 4.154 118.685 114.554 -0.039 0.000 2.758 69 T HA 0.365 4.715 4.350 0.000 0.000 0.285 69 T C -2.481 172.156 174.700 -0.105 0.000 0.981 69 T CA -1.453 60.603 62.100 -0.073 0.000 0.965 69 T CB 1.925 70.738 68.868 -0.091 0.000 0.927 69 T HN 0.110 nan 8.240 nan 0.000 0.448 70 P HA 0.258 nan 4.420 nan 0.000 0.271 70 P C 0.748 177.949 177.300 -0.165 0.000 1.216 70 P CA 0.113 63.147 63.100 -0.110 0.000 0.771 70 P CB 0.556 32.204 31.700 -0.086 0.000 0.864 71 G N 2.093 110.806 108.800 -0.145 0.000 2.246 71 G HA2 -0.211 3.749 3.960 0.000 0.000 0.273 71 G HA3 -0.211 3.749 3.960 0.000 0.000 0.273 71 G C 0.235 174.980 174.900 -0.259 0.000 1.055 71 G CA 0.232 45.226 45.100 -0.176 0.000 0.851 71 G HN 0.897 nan 8.290 nan 0.000 0.500 72 S N -1.292 114.279 115.700 -0.215 0.000 2.580 72 S HA 0.651 5.121 4.470 0.000 0.000 0.274 72 S C 1.164 175.674 174.600 -0.149 0.000 1.329 72 S CA -0.139 57.921 58.200 -0.233 0.000 1.036 72 S CB 1.867 64.968 63.200 -0.166 0.000 0.919 72 S HN 0.469 nan 8.310 nan 0.000 0.515 73 R N 0.950 121.371 120.500 -0.132 0.000 2.316 73 R HA 0.283 4.623 4.340 0.000 0.000 0.201 73 R C 0.334 176.605 176.300 -0.049 0.000 0.888 73 R CA 0.332 56.398 56.100 -0.056 0.000 1.041 73 R CB -0.320 29.982 30.300 0.003 0.000 1.115 73 R HN 0.955 nan 8.270 nan 0.000 0.559 74 N N 1.605 120.270 118.700 -0.059 0.000 2.714 74 N HA -0.192 4.548 4.740 0.000 0.000 0.252 74 N C 0.572 176.100 175.510 0.030 0.000 1.014 74 N CA -0.352 52.693 53.050 -0.008 0.000 0.735 74 N CB -0.526 37.955 38.487 -0.010 0.000 0.924 74 N HN 0.236 nan 8.380 nan 0.000 0.540 75 L N -0.890 120.344 121.223 0.018 0.000 2.081 75 L HA -0.256 4.084 4.340 0.000 0.000 0.212 75 L C 2.211 179.197 176.870 0.195 0.000 1.080 75 L CA 1.540 56.432 54.840 0.086 0.000 0.754 75 L CB -0.399 41.672 42.059 0.020 0.000 0.893 75 L HN 0.567 nan 8.230 nan 0.000 0.433 76 c N -0.380 118.381 118.600 0.268 0.000 2.539 76 c HA 0.002 4.572 4.570 0.000 0.000 0.271 76 c C 1.315 175.472 174.090 0.112 0.000 1.412 76 c CA -0.247 56.206 56.329 0.205 0.000 1.729 76 c CB -2.322 40.321 42.510 0.221 0.000 1.739 76 c HN 0.674 nan 8.230 nan 0.000 0.570 77 N N 0.718 119.470 118.700 0.087 0.000 2.667 77 N HA -0.220 4.520 4.740 0.000 0.000 0.263 77 N C -0.706 174.824 175.510 0.034 0.000 1.038 77 N CA 0.330 53.409 53.050 0.047 0.000 0.749 77 N CB -0.668 37.844 38.487 0.042 0.000 0.892 77 N HN 0.718 nan 8.380 nan 0.000 0.546 78 I N 0.660 121.245 120.570 0.026 0.000 2.800 78 I HA 0.365 4.535 4.170 0.000 0.000 0.294 78 I C -2.586 173.516 176.117 -0.024 0.000 1.538 78 I CA -1.788 59.515 61.300 0.006 0.000 1.010 78 I CB 2.322 40.331 38.000 0.015 0.000 1.381 78 I HN -0.067 nan 8.210 nan 0.000 0.462 79 P HA 0.147 nan 4.420 nan 0.000 0.276 79 P C 0.637 177.848 177.300 -0.149 0.000 1.235 79 P CA -0.103 62.945 63.100 -0.088 0.000 0.772 79 P CB 1.151 32.812 31.700 -0.066 0.000 0.871 80 c N 2.265 120.694 118.600 -0.285 0.000 2.403 80 c HA -0.146 4.424 4.570 0.000 0.000 0.279 80 c C 2.891 176.731 174.090 -0.416 0.000 1.269 80 c CA 1.881 57.886 56.329 -0.540 0.000 1.774 80 c CB -1.976 39.732 42.510 -1.337 0.000 1.993 80 c HN 0.703 nan 8.230 nan 0.000 0.496 81 S N 1.329 116.869 115.700 -0.267 0.000 2.500 81 S HA -0.008 4.462 4.470 0.000 0.000 0.239 81 S C 1.563 176.142 174.600 -0.035 0.000 0.989 81 S CA 1.193 59.340 58.200 -0.089 0.000 0.951 81 S CB -0.360 62.815 63.200 -0.041 0.000 0.759 81 S HN 0.682 nan 8.310 nan 0.000 0.523 82 A N 0.600 123.389 122.820 -0.052 0.000 2.275 82 A HA 0.534 4.854 4.320 0.000 0.000 0.212 82 A C 1.372 178.955 177.584 -0.001 0.000 1.201 82 A CA -0.096 51.930 52.037 -0.017 0.000 0.843 82 A CB -0.294 18.694 19.000 -0.019 0.000 0.873 82 A HN 0.546 nan 8.150 nan 0.000 0.492 83 L N -0.622 120.604 121.223 0.004 0.000 2.928 83 L HA 0.268 4.608 4.340 0.000 0.000 0.246 83 L C 0.509 177.425 176.870 0.077 0.000 1.239 83 L CA -0.138 54.724 54.840 0.036 0.000 1.035 83 L CB 0.514 42.601 42.059 0.047 0.000 1.360 83 L HN 0.158 nan 8.230 nan 0.000 0.529 84 L N -1.101 120.167 121.223 0.074 0.000 2.959 84 L HA 0.268 4.608 4.340 0.000 0.000 0.259 84 L C 1.050 177.964 176.870 0.072 0.000 1.185 84 L CA 0.438 55.335 54.840 0.094 0.000 0.998 84 L CB 0.456 42.583 42.059 0.113 0.000 1.337 84 L HN 0.095 nan 8.230 nan 0.000 0.555 85 S N -1.639 114.095 115.700 0.057 0.000 2.614 85 S HA 0.144 4.614 4.470 0.000 0.000 0.265 85 S C 1.474 176.116 174.600 0.070 0.000 1.303 85 S CA -0.052 58.178 58.200 0.051 0.000 1.000 85 S CB 1.074 64.297 63.200 0.038 0.000 0.935 85 S HN 0.250 nan 8.310 nan 0.000 0.551 86 S N 1.301 117.036 115.700 0.058 0.000 2.522 86 S HA 0.029 4.499 4.470 0.000 0.000 0.227 86 S C 0.301 174.972 174.600 0.118 0.000 0.986 86 S CA 0.209 58.451 58.200 0.069 0.000 0.929 86 S CB -0.235 62.963 63.200 -0.004 0.000 0.769 86 S HN 0.759 nan 8.310 nan 0.000 0.529 87 D N 1.732 122.182 120.400 0.083 0.000 2.295 87 D HA 0.126 4.766 4.640 0.000 0.000 0.248 87 D C 1.040 177.359 176.300 0.031 0.000 1.154 87 D CA -0.410 53.638 54.000 0.080 0.000 0.857 87 D CB 0.703 41.538 40.800 0.059 0.000 1.117 87 D HN 0.302 nan 8.370 nan 0.000 0.468 88 I N 0.887 121.430 120.570 -0.045 0.000 3.564 88 I HA -0.029 4.141 4.170 0.000 0.000 0.294 88 I C 1.309 177.227 176.117 -0.331 0.000 1.289 88 I CA -0.172 60.995 61.300 -0.221 0.000 1.325 88 I CB -0.192 37.567 38.000 -0.402 0.000 1.039 88 I HN 0.098 nan 8.210 nan 0.000 0.474 89 T N 2.184 116.624 114.554 -0.189 0.000 2.597 89 T HA -0.284 4.066 4.350 0.000 0.000 0.267 89 T C 2.168 176.827 174.700 -0.068 0.000 1.053 89 T CA 2.460 64.534 62.100 -0.044 0.000 1.165 89 T CB -0.386 68.545 68.868 0.105 0.000 0.863 89 T HN 0.652 nan 8.240 nan 0.000 0.427 90 A N 1.065 123.859 122.820 -0.043 0.000 1.908 90 A HA -0.120 4.200 4.320 0.000 0.000 0.218 90 A C 2.636 180.187 177.584 -0.054 0.000 1.181 90 A CA 2.175 54.192 52.037 -0.033 0.000 0.627 90 A CB -0.906 18.087 19.000 -0.011 0.000 0.818 90 A HN 0.458 nan 8.150 nan 0.000 0.445 91 S N -0.636 115.019 115.700 -0.075 0.000 2.383 91 S HA -0.099 4.372 4.470 0.000 0.000 0.227 91 S C 1.877 176.391 174.600 -0.144 0.000 1.026 91 S CA 1.308 59.463 58.200 -0.075 0.000 0.981 91 S CB -0.358 62.802 63.200 -0.067 0.000 0.818 91 S HN 0.348 nan 8.310 nan 0.000 0.472 92 V N 2.873 122.650 119.914 -0.230 0.000 2.307 92 V HA -0.158 3.962 4.120 0.000 0.000 0.245 92 V C 2.132 178.060 176.094 -0.278 0.000 1.045 92 V CA 1.506 63.611 62.300 -0.326 0.000 1.024 92 V CB -0.813 30.788 31.823 -0.371 0.000 0.651 92 V HN 0.400 nan 8.190 nan 0.000 0.449 93 N N -0.337 118.261 118.700 -0.170 0.000 2.061 93 N HA -0.211 4.529 4.740 0.000 0.000 0.193 93 N C 1.888 177.333 175.510 -0.108 0.000 1.030 93 N CA 1.917 54.892 53.050 -0.125 0.000 0.856 93 N CB -0.961 37.493 38.487 -0.056 0.000 1.023 93 N HN 0.573 nan 8.380 nan 0.000 0.424 94 c N 0.803 119.357 118.600 -0.077 0.000 2.440 94 c HA 0.181 4.751 4.570 0.000 0.000 0.278 94 c C 2.738 176.761 174.090 -0.111 0.000 1.295 94 c CA 0.909 57.209 56.329 -0.048 0.000 1.738 94 c CB -1.263 41.246 42.510 -0.001 0.000 1.987 94 c HN 0.464 nan 8.230 nan 0.000 0.492 95 A N 0.400 123.163 122.820 -0.095 0.000 1.933 95 A HA -0.185 4.135 4.320 0.000 0.000 0.218 95 A C 2.213 179.780 177.584 -0.028 0.000 1.175 95 A CA 1.847 53.905 52.037 0.036 0.000 0.628 95 A CB -0.580 18.396 19.000 -0.041 0.000 0.814 95 A HN 0.764 nan 8.150 nan 0.000 0.444 96 K N -0.505 119.738 120.400 -0.262 0.000 2.097 96 K HA -0.149 4.171 4.320 0.000 0.000 0.206 96 K C 2.186 178.803 176.600 0.028 0.000 1.049 96 K CA 1.614 57.703 56.287 -0.330 0.000 0.933 96 K CB -0.124 31.981 32.500 -0.658 0.000 0.717 96 K HN 0.502 nan 8.250 nan 0.000 0.442 97 K N 1.245 121.638 120.400 -0.012 0.000 2.057 97 K HA -0.076 4.244 4.320 0.000 0.000 0.206 97 K C 1.992 178.580 176.600 -0.021 0.000 1.050 97 K CA 0.934 57.254 56.287 0.054 0.000 0.935 97 K CB 0.012 32.564 32.500 0.087 0.000 0.715 97 K HN 0.027 nan 8.250 nan 0.000 0.439 98 I N 0.290 120.675 120.570 -0.307 0.000 2.127 98 I HA -0.271 3.899 4.170 0.000 0.000 0.241 98 I C 2.226 178.209 176.117 -0.224 0.000 1.075 98 I CA 1.055 61.912 61.300 -0.738 0.000 1.334 98 I CB -0.288 37.034 38.000 -1.130 0.000 1.040 98 I HN 0.041 nan 8.210 nan 0.000 0.405 99 V N -0.022 119.936 119.914 0.073 0.000 3.078 99 V HA -0.186 3.934 4.120 0.000 0.000 0.265 99 V C 2.107 178.335 176.094 0.224 0.000 1.122 99 V CA 1.809 64.244 62.300 0.224 0.000 1.141 99 V CB -0.156 31.950 31.823 0.472 0.000 0.735 99 V HN 0.356 nan 8.190 nan 0.000 0.498 100 S N -0.352 115.471 115.700 0.204 0.000 2.603 100 S HA 0.023 4.493 4.470 0.000 0.000 0.220 100 S C 0.585 175.260 174.600 0.125 0.000 0.967 100 S CA 0.223 58.528 58.200 0.176 0.000 0.920 100 S CB -0.228 63.083 63.200 0.185 0.000 0.773 100 S HN 0.844 nan 8.310 nan 0.000 0.529 101 D N 0.128 120.598 120.400 0.117 0.000 2.383 101 D HA 0.405 5.045 4.640 0.000 0.000 0.248 101 D C 1.533 177.877 176.300 0.073 0.000 1.170 101 D CA 0.108 54.169 54.000 0.101 0.000 0.977 101 D CB 0.616 41.498 40.800 0.135 0.000 1.120 101 D HN 0.003 nan 8.370 nan 0.000 0.481 102 G N 0.594 109.423 108.800 0.048 0.000 2.470 102 G HA2 -0.299 3.661 3.960 0.000 0.000 0.220 102 G HA3 -0.299 3.661 3.960 0.000 0.000 0.220 102 G C 1.257 176.186 174.900 0.048 0.000 1.121 102 G CA 0.357 45.482 45.100 0.042 0.000 0.766 102 G HN 0.700 nan 8.290 nan 0.000 0.553 103 N N 0.075 118.795 118.700 0.033 0.000 2.550 103 N HA 0.110 4.850 4.740 0.000 0.000 0.186 103 N C 1.692 177.235 175.510 0.055 0.000 1.110 103 N CA 0.529 53.597 53.050 0.031 0.000 0.912 103 N CB -0.005 38.475 38.487 -0.011 0.000 0.968 103 N HN 0.347 nan 8.380 nan 0.000 0.448 104 G N 1.449 110.297 108.800 0.080 0.000 2.594 104 G HA2 -0.360 3.600 3.960 0.000 0.000 0.297 104 G HA3 -0.360 3.600 3.960 0.000 0.000 0.297 104 G C 0.554 175.404 174.900 -0.084 0.000 1.273 104 G CA 0.366 45.542 45.100 0.126 0.000 0.974 104 G HN 0.268 nan 8.290 nan 0.000 0.552 105 M N 1.512 120.864 119.600 -0.412 0.000 2.659 105 M HA 0.035 4.515 4.480 0.000 0.000 0.243 105 M C 2.003 178.117 176.300 -0.310 0.000 1.111 105 M CA 0.498 55.359 55.300 -0.731 0.000 1.070 105 M CB -0.353 30.875 32.600 -2.286 0.000 1.525 105 M HN 0.473 nan 8.290 nan 0.000 0.517 106 N N 1.210 119.914 118.700 0.007 0.000 2.443 106 N HA -0.096 4.644 4.740 0.000 0.000 0.184 106 N C 1.620 177.196 175.510 0.109 0.000 1.037 106 N CA 1.132 54.335 53.050 0.256 0.000 0.896 106 N CB -0.045 38.569 38.487 0.211 0.000 0.959 106 N HN 0.367 nan 8.380 nan 0.000 0.442 107 A N 0.334 123.098 122.820 -0.094 0.000 2.019 107 A HA -0.105 4.215 4.320 0.000 0.000 0.219 107 A C 0.735 178.141 177.584 -0.296 0.000 1.164 107 A CA 0.479 52.349 52.037 -0.278 0.000 0.644 107 A CB -0.261 18.374 19.000 -0.607 0.000 0.805 107 A HN 0.293 nan 8.150 nan 0.000 0.449 108 W N 0.753 122.048 121.300 -0.007 0.000 2.360 108 W HA 0.351 5.011 4.660 0.000 0.000 0.344 108 W C 0.728 177.341 176.519 0.157 0.000 1.025 108 W CA -0.844 56.530 57.345 0.047 0.000 1.480 108 W CB 0.540 29.978 29.460 -0.037 0.000 1.350 108 W HN 0.028 nan 8.180 nan 0.000 0.382 109 V N 3.698 123.756 119.914 0.240 0.000 2.324 109 V HA -0.360 3.760 4.120 0.000 0.000 0.250 109 V C 2.321 178.511 176.094 0.159 0.000 1.060 109 V CA 2.758 65.162 62.300 0.174 0.000 1.042 109 V CB -0.984 30.905 31.823 0.111 0.000 0.650 109 V HN 0.645 nan 8.190 nan 0.000 0.450 110 A N -1.232 121.700 122.820 0.187 0.000 1.930 110 A HA -0.259 4.061 4.320 0.000 0.000 0.217 110 A C 1.941 179.582 177.584 0.096 0.000 1.175 110 A CA 1.756 53.865 52.037 0.122 0.000 0.627 110 A CB -0.821 18.281 19.000 0.170 0.000 0.815 110 A HN 0.773 nan 8.150 nan 0.000 0.443 111 W N 0.579 121.897 121.300 0.031 0.000 2.381 111 W HA -0.137 4.523 4.660 0.000 0.000 0.301 111 W C 2.315 178.805 176.519 -0.047 0.000 1.205 111 W CA 1.809 59.130 57.345 -0.040 0.000 1.285 111 W CB -0.195 29.220 29.460 -0.075 0.000 1.133 111 W HN 0.260 nan 8.180 nan 0.000 0.521 112 R N 0.286 120.844 120.500 0.098 0.000 2.081 112 R HA -0.175 4.165 4.340 0.000 0.000 0.235 112 R C 1.853 177.989 176.300 -0.273 0.000 1.131 112 R CA 2.200 58.209 56.100 -0.151 0.000 0.960 112 R CB -0.664 29.730 30.300 0.156 0.000 0.856 112 R HN 0.378 nan 8.270 nan 0.000 0.436 113 N N -0.935 117.659 118.700 -0.177 0.000 2.376 113 N HA -0.021 4.719 4.740 0.000 0.000 0.177 113 N C 1.067 176.393 175.510 -0.306 0.000 1.024 113 N CA 0.319 53.251 53.050 -0.196 0.000 0.893 113 N CB 0.337 38.751 38.487 -0.123 0.000 0.980 113 N HN 0.053 nan 8.380 nan 0.000 0.439 114 R N -0.723 119.523 120.500 -0.424 0.000 2.419 114 R HA 0.296 4.636 4.340 0.000 0.000 0.235 114 R C 0.876 176.860 176.300 -0.527 0.000 0.899 114 R CA 0.219 55.937 56.100 -0.638 0.000 1.048 114 R CB -0.079 29.441 30.300 -1.301 0.000 1.182 114 R HN 0.262 nan 8.270 nan 0.000 0.544 115 c N 0.293 118.572 118.600 -0.536 0.000 2.426 115 c HA 0.264 4.834 4.570 0.000 0.000 0.436 115 c C 1.158 174.889 174.090 -0.598 0.000 1.380 115 c CA -0.511 55.526 56.329 -0.487 0.000 2.446 115 c CB 0.387 42.564 42.510 -0.555 0.000 2.794 115 c HN 0.223 nan 8.230 nan 0.000 0.559 116 K N 1.277 121.036 120.400 -1.069 0.000 2.453 116 K HA 0.327 4.647 4.320 0.000 0.000 0.280 116 K C 1.105 177.484 176.600 -0.369 0.000 1.045 116 K CA 1.265 57.052 56.287 -0.832 0.000 1.059 116 K CB -0.194 31.671 32.500 -1.058 0.000 0.901 116 K HN 0.678 nan 8.250 nan 0.000 0.475 117 G N 2.377 111.064 108.800 -0.189 0.000 2.194 117 G HA2 -0.281 3.679 3.960 0.000 0.000 0.236 117 G HA3 -0.281 3.679 3.960 0.000 0.000 0.236 117 G C 0.175 175.034 174.900 -0.069 0.000 0.987 117 G CA 0.434 45.471 45.100 -0.105 0.000 0.635 117 G HN 0.822 nan 8.290 nan 0.000 0.520 118 T N -1.928 112.585 114.554 -0.067 0.000 2.936 118 T HA 0.553 4.903 4.350 0.000 0.000 0.282 118 T C -0.150 174.581 174.700 0.052 0.000 1.003 118 T CA 0.298 62.397 62.100 -0.003 0.000 1.005 118 T CB 2.045 70.928 68.868 0.025 0.000 1.097 118 T HN 0.093 nan 8.240 nan 0.000 0.532 119 D N 1.364 121.805 120.400 0.069 0.000 2.545 119 D HA 0.102 4.742 4.640 0.000 0.000 0.227 119 D C 1.667 178.063 176.300 0.160 0.000 1.150 119 D CA -0.351 53.698 54.000 0.082 0.000 1.046 119 D CB -0.408 40.416 40.800 0.040 0.000 1.098 119 D HN 0.515 nan 8.370 nan 0.000 0.502 120 V N 1.564 121.606 119.914 0.214 0.000 2.594 120 V HA -0.248 3.872 4.120 0.000 0.000 0.253 120 V C 2.101 178.402 176.094 0.345 0.000 1.069 120 V CA 1.561 64.077 62.300 0.360 0.000 1.082 120 V CB -0.939 31.052 31.823 0.280 0.000 0.680 120 V HN 0.379 nan 8.190 nan 0.000 0.469 121 Q N 1.726 121.648 119.800 0.204 0.000 2.291 121 Q HA -0.026 4.315 4.340 0.000 0.000 0.206 121 Q C 2.063 178.136 176.000 0.121 0.000 0.976 121 Q CA 1.904 57.802 55.803 0.158 0.000 0.875 121 Q CB -0.769 28.031 28.738 0.103 0.000 0.927 121 Q HN 0.737 nan 8.270 nan 0.000 0.450 122 A N -0.742 122.118 122.820 0.066 0.000 2.019 122 A HA -0.143 4.177 4.320 0.000 0.000 0.219 122 A C 1.482 178.983 177.584 -0.139 0.000 1.164 122 A CA 1.154 53.141 52.037 -0.084 0.000 0.644 122 A CB -1.031 17.847 19.000 -0.204 0.000 0.805 122 A HN 0.663 nan 8.150 nan 0.000 0.449 123 W N 0.036 121.387 121.300 0.085 0.000 2.699 123 W HA 0.081 4.741 4.660 -0.000 0.000 0.249 123 W C 1.763 178.325 176.519 0.072 0.000 1.280 123 W CA 0.913 58.316 57.345 0.096 0.000 1.345 123 W CB -0.114 29.424 29.460 0.130 0.000 1.128 123 W HN 0.532 nan 8.180 nan 0.000 0.642 124 I N -3.113 117.589 120.570 0.220 0.000 4.227 124 I HA 0.317 4.487 4.170 0.000 0.000 0.334 124 I C 1.008 177.173 176.117 0.080 0.000 1.341 124 I CA -0.402 60.985 61.300 0.145 0.000 1.123 124 I CB -0.220 37.866 38.000 0.142 0.000 1.097 124 I HN -0.365 nan 8.210 nan 0.000 0.399 125 R N 2.251 122.783 120.500 0.053 0.000 2.643 125 R HA 0.306 4.646 4.340 0.000 0.000 0.270 125 R C 1.037 177.343 176.300 0.009 0.000 1.061 125 R CA 0.920 57.033 56.100 0.023 0.000 1.107 125 R CB 0.420 30.721 30.300 0.002 0.000 0.999 125 R HN 0.516 nan 8.270 nan 0.000 0.460 126 G N 0.985 109.790 108.800 0.008 0.000 2.160 126 G HA2 -0.279 3.681 3.960 0.000 0.000 0.251 126 G HA3 -0.279 3.681 3.960 0.000 0.000 0.251 126 G C -0.169 174.737 174.900 0.010 0.000 1.008 126 G CA 0.035 45.137 45.100 0.003 0.000 0.724 126 G HN 0.586 nan 8.290 nan 0.000 0.514 127 c N 0.440 119.051 118.600 0.019 0.000 2.561 127 c HA 0.776 5.346 4.570 0.000 0.000 0.319 127 c C 0.465 174.567 174.090 0.020 0.000 1.198 127 c CA -1.421 54.920 56.329 0.021 0.000 1.665 127 c CB 1.607 44.136 42.510 0.031 0.000 2.258 127 c HN 0.449 nan 8.230 nan 0.000 0.493 128 R N 2.619 123.129 120.500 0.016 0.000 2.216 128 R HA 0.544 4.884 4.340 0.000 0.000 0.332 128 R C -0.412 175.899 176.300 0.017 0.000 1.056 128 R CA 0.013 56.122 56.100 0.014 0.000 0.901 128 R CB 0.328 30.634 30.300 0.011 0.000 1.039 128 R HN 0.671 nan 8.270 nan 0.000 0.456 129 L N 0.000 121.234 121.223 0.018 0.000 2.949 129 L HA 0.000 4.340 4.340 0.000 0.000 0.249 129 L CA 0.000 54.852 54.840 0.019 0.000 0.813 129 L CB 0.000 42.074 42.059 0.024 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502