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 3g3a_1_D DATA FIRST_RESID 1 DATA SEQUENCE KVFGRCELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGXGMNAWVA WRNRcKGTDV QAWIRGC 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 0.000 176.605 176.600 0.009 0.000 0.988 1 K CA 0.000 56.258 56.287 -0.049 0.000 0.838 1 K CB 0.000 32.397 32.500 -0.172 0.000 1.064 2 V N 5.207 125.119 119.914 -0.004 0.000 2.368 2 V HA 0.347 4.467 4.120 -0.000 0.000 0.266 2 V C 0.080 176.197 176.094 0.038 0.000 1.045 2 V CA -0.459 61.895 62.300 0.091 0.000 0.899 2 V CB -0.055 31.820 31.823 0.088 0.000 1.006 2 V HN 0.526 nan 8.190 nan 0.000 0.470 3 F N 2.831 122.834 119.950 0.090 0.000 2.506 3 F HA 0.458 4.985 4.527 0.000 0.000 0.351 3 F C 1.437 177.247 175.800 0.016 0.000 1.136 3 F CA 0.704 58.715 58.000 0.017 0.000 1.298 3 F CB 0.649 39.614 39.000 -0.057 0.000 1.145 3 F HN 0.592 nan 8.300 nan 0.000 0.593 4 G N 2.522 111.388 108.800 0.110 0.000 2.569 4 G HA2 0.109 4.069 3.960 -0.000 0.000 0.249 4 G HA3 0.109 4.069 3.960 -0.000 0.000 0.249 4 G C 0.888 175.683 174.900 -0.176 0.000 1.216 4 G CA -0.539 44.585 45.100 0.041 0.000 0.845 4 G HN 0.799 nan 8.290 nan 0.000 0.568 5 R N 0.227 120.560 120.500 -0.277 0.000 2.097 5 R HA -0.167 4.173 4.340 -0.000 0.000 0.236 5 R C 2.478 178.638 176.300 -0.232 0.000 1.135 5 R CA 2.311 58.130 56.100 -0.467 0.000 0.934 5 R CB -0.627 29.650 30.300 -0.037 0.000 0.846 5 R HN 0.600 nan 8.270 nan 0.000 0.431 6 C N 0.126 119.380 119.300 -0.077 0.000 2.440 6 C HA -0.033 4.427 4.460 -0.000 0.000 0.278 6 C C 2.509 177.490 174.990 -0.015 0.000 1.295 6 C CA 0.628 59.629 59.018 -0.029 0.000 1.738 6 C CB -0.845 26.895 27.740 0.001 0.000 1.987 6 C HN 0.639 nan 8.230 nan 0.000 0.492 7 E N 0.623 120.834 120.200 0.019 0.000 2.097 7 E HA -0.269 4.080 4.350 -0.000 0.000 0.196 7 E C 1.998 178.674 176.600 0.125 0.000 1.000 7 E CA 1.314 57.783 56.400 0.115 0.000 0.804 7 E CB -0.164 29.643 29.700 0.179 0.000 0.740 7 E HN 0.527 nan 8.360 nan 0.000 0.454 8 L N 0.445 121.649 121.223 -0.033 0.000 2.095 8 L HA 0.054 4.394 4.340 -0.000 0.000 0.204 8 L C 2.235 178.951 176.870 -0.257 0.000 1.080 8 L CA 1.890 56.524 54.840 -0.342 0.000 0.759 8 L CB -0.694 41.031 42.059 -0.557 0.000 0.914 8 L HN 0.169 nan 8.230 nan 0.000 0.439 9 A N -0.047 122.672 122.820 -0.168 0.000 1.903 9 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 9 A C 2.468 180.023 177.584 -0.050 0.000 1.191 9 A CA 2.387 54.378 52.037 -0.077 0.000 0.638 9 A CB -1.340 17.644 19.000 -0.027 0.000 0.823 9 A HN 0.588 nan 8.150 nan 0.000 0.451 10 A N -0.558 122.242 122.820 -0.032 0.000 1.902 10 A HA 0.171 4.491 4.320 -0.000 0.000 0.217 10 A C 2.513 180.084 177.584 -0.021 0.000 1.181 10 A CA 2.216 54.245 52.037 -0.014 0.000 0.623 10 A CB -0.986 18.020 19.000 0.009 0.000 0.818 10 A HN 1.133 nan 8.150 nan 0.000 0.443 11 A N -0.732 122.074 122.820 -0.024 0.000 1.898 11 A HA -0.038 4.282 4.320 -0.000 0.000 0.216 11 A C 2.241 179.829 177.584 0.007 0.000 1.181 11 A CA 1.646 53.687 52.037 0.007 0.000 0.620 11 A CB -0.495 18.500 19.000 -0.008 0.000 0.819 11 A HN 0.509 nan 8.150 nan 0.000 0.442 12 M N -0.957 118.586 119.600 -0.096 0.000 2.229 12 M HA -0.124 4.356 4.480 -0.000 0.000 0.264 12 M C 2.220 178.462 176.300 -0.097 0.000 1.063 12 M CA 1.784 57.009 55.300 -0.125 0.000 1.114 12 M CB -0.222 32.274 32.600 -0.173 0.000 1.387 12 M HN 0.457 nan 8.290 nan 0.000 0.420 13 K N 0.546 120.908 120.400 -0.064 0.000 2.025 13 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 13 K C 2.142 178.698 176.600 -0.072 0.000 1.049 13 K CA 1.244 57.501 56.287 -0.050 0.000 0.933 13 K CB -0.088 32.399 32.500 -0.021 0.000 0.714 13 K HN 0.136 nan 8.250 nan 0.000 0.438 14 R N -0.277 120.170 120.500 -0.090 0.000 2.127 14 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 14 R C 1.555 177.692 176.300 -0.272 0.000 1.134 14 R CA 1.565 57.566 56.100 -0.166 0.000 0.975 14 R CB -0.193 29.997 30.300 -0.184 0.000 0.865 14 R HN 0.421 nan 8.270 nan 0.000 0.447 15 H N -1.224 117.763 119.070 -0.139 0.000 2.547 15 H HA 0.085 4.641 4.556 -0.000 0.000 0.266 15 H C 0.882 176.078 175.328 -0.219 0.000 0.988 15 H CA 1.061 57.000 56.048 -0.181 0.000 1.147 15 H CB 0.683 30.311 29.762 -0.224 0.000 1.365 15 H HN 0.596 nan 8.280 nan 0.000 0.589 16 G N 0.832 109.562 108.800 -0.117 0.000 2.132 16 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.228 16 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.228 16 G C 1.048 175.842 174.900 -0.176 0.000 1.000 16 G CA 0.295 45.326 45.100 -0.116 0.000 0.693 16 G HN 0.399 nan 8.290 nan 0.000 0.515 17 L N 0.017 121.075 121.223 -0.275 0.000 2.418 17 L HA 0.172 4.512 4.340 -0.000 0.000 0.218 17 L C 1.366 178.179 176.870 -0.095 0.000 1.125 17 L CA 0.465 55.012 54.840 -0.488 0.000 0.835 17 L CB 0.043 41.541 42.059 -0.936 0.000 0.953 17 L HN 0.308 nan 8.230 nan 0.000 0.454 18 D N 0.670 121.084 120.400 0.024 0.000 2.382 18 D HA -0.059 4.581 4.640 -0.000 0.000 0.259 18 D C 0.578 176.990 176.300 0.186 0.000 1.224 18 D CA 0.343 54.428 54.000 0.142 0.000 0.894 18 D CB 0.208 41.059 40.800 0.084 0.000 1.127 18 D HN 0.017 nan 8.370 nan 0.000 0.487 19 N N 2.196 121.059 118.700 0.271 0.000 2.714 19 N HA -0.309 4.431 4.740 -0.000 0.000 0.250 19 N C -1.102 174.563 175.510 0.258 0.000 1.117 19 N CA 0.421 53.615 53.050 0.240 0.000 0.719 19 N CB -1.558 37.008 38.487 0.131 0.000 1.081 19 N HN 0.486 nan 8.380 nan 0.000 0.557 20 Y N 1.741 122.189 120.300 0.246 0.000 2.650 20 Y HA 0.083 4.633 4.550 -0.000 0.000 0.331 20 Y C 0.903 177.016 175.900 0.356 0.000 1.165 20 Y CA 0.153 58.376 58.100 0.205 0.000 1.473 20 Y CB 0.277 38.754 38.460 0.028 0.000 1.224 20 Y HN 0.164 nan 8.280 nan 0.000 0.533 21 R N 3.913 124.181 120.500 -0.387 0.000 3.627 21 R HA -0.229 4.111 4.340 -0.000 0.000 0.281 21 R C 1.000 177.221 176.300 -0.130 0.000 1.140 21 R CA 0.954 56.909 56.100 -0.243 0.000 0.761 21 R CB -2.409 27.784 30.300 -0.178 0.000 1.181 21 R HN 1.468 nan 8.270 nan 0.000 0.472 22 G N -1.294 107.467 108.800 -0.065 0.000 2.159 22 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.256 22 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.256 22 G C -0.199 174.606 174.900 -0.158 0.000 0.977 22 G CA 0.544 45.568 45.100 -0.126 0.000 0.652 22 G HN 0.414 nan 8.290 nan 0.000 0.531 23 Y N 1.733 122.117 120.300 0.140 0.000 2.341 23 Y HA 0.591 5.141 4.550 -0.000 0.000 0.340 23 Y C 1.201 177.241 175.900 0.234 0.000 0.997 23 Y CA -0.352 57.823 58.100 0.124 0.000 1.149 23 Y CB 1.465 39.913 38.460 -0.020 0.000 1.171 23 Y HN 0.118 nan 8.280 nan 0.000 0.494 24 S N 3.634 119.513 115.700 0.298 0.000 2.558 24 S HA -0.095 4.375 4.470 -0.000 0.000 0.291 24 S C 1.373 176.181 174.600 0.347 0.000 1.306 24 S CA -0.493 57.866 58.200 0.265 0.000 1.056 24 S CB 0.360 63.684 63.200 0.206 0.000 0.836 24 S HN 0.752 nan 8.310 nan 0.000 0.504 25 L N 5.141 126.557 121.223 0.321 0.000 2.010 25 L HA -0.160 4.180 4.340 -0.000 0.000 0.219 25 L C 2.363 179.409 176.870 0.294 0.000 1.077 25 L CA 2.648 57.687 54.840 0.331 0.000 0.773 25 L CB -1.538 40.631 42.059 0.183 0.000 0.892 25 L HN 0.869 nan 8.230 nan 0.000 0.436 26 G N -0.563 108.381 108.800 0.240 0.000 2.597 26 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.222 26 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.222 26 G C 1.494 176.504 174.900 0.182 0.000 1.135 26 G CA 1.187 46.441 45.100 0.257 0.000 0.759 26 G HN 0.581 nan 8.290 nan 0.000 0.595 27 N N 0.366 119.150 118.700 0.140 0.000 2.061 27 N HA -0.150 4.590 4.740 -0.000 0.000 0.193 27 N C 1.998 177.345 175.510 -0.272 0.000 1.030 27 N CA 1.665 54.725 53.050 0.018 0.000 0.856 27 N CB -0.383 38.020 38.487 -0.140 0.000 1.023 27 N HN 0.656 nan 8.380 nan 0.000 0.424 28 W N 1.177 122.378 121.300 -0.164 0.000 2.418 28 W HA -0.002 4.658 4.660 -0.000 0.000 0.292 28 W C 2.383 178.744 176.519 -0.264 0.000 1.213 28 W CA -0.016 57.139 57.345 -0.316 0.000 1.283 28 W CB -0.810 28.483 29.460 -0.278 0.000 1.119 28 W HN -0.191 nan 8.180 nan 0.000 0.542 29 V N -0.278 119.656 119.914 0.033 0.000 2.295 29 V HA -0.355 3.765 4.120 -0.000 0.000 0.246 29 V C 2.223 178.186 176.094 -0.217 0.000 1.049 29 V CA 1.789 64.071 62.300 -0.030 0.000 1.024 29 V CB -1.403 30.446 31.823 0.042 0.000 0.648 29 V HN 0.401 nan 8.190 nan 0.000 0.447 30 c N 0.301 118.608 118.600 -0.488 0.000 2.413 30 c HA -0.137 4.433 4.570 -0.000 0.000 0.276 30 c C 3.113 177.024 174.090 -0.298 0.000 1.248 30 c CA 0.913 56.737 56.329 -0.842 0.000 1.742 30 c CB -1.260 40.885 42.510 -0.609 0.000 2.017 30 c HN 0.605 nan 8.230 nan 0.000 0.481 31 A N 0.224 122.961 122.820 -0.139 0.000 1.883 31 A HA 0.032 4.352 4.320 -0.000 0.000 0.217 31 A C 2.448 179.919 177.584 -0.189 0.000 1.186 31 A CA 2.364 54.313 52.037 -0.147 0.000 0.624 31 A CB -1.198 17.473 19.000 -0.548 0.000 0.822 31 A HN 0.822 nan 8.150 nan 0.000 0.444 32 A N -0.392 122.308 122.820 -0.199 0.000 1.969 32 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 32 A C 2.037 179.482 177.584 -0.232 0.000 1.169 32 A CA 2.322 54.290 52.037 -0.115 0.000 0.635 32 A CB -0.372 18.651 19.000 0.039 0.000 0.810 32 A HN 0.483 nan 8.150 nan 0.000 0.445 33 K N -0.215 119.895 120.400 -0.484 0.000 1.985 33 K HA -0.092 4.227 4.320 -0.000 0.000 0.210 33 K C 1.298 177.440 176.600 -0.764 0.000 1.047 33 K CA 1.942 57.600 56.287 -1.048 0.000 0.932 33 K CB -0.736 30.994 32.500 -1.283 0.000 0.716 33 K HN 0.357 nan 8.250 nan 0.000 0.439 34 F N 1.225 121.013 119.950 -0.270 0.000 2.456 34 F HA 0.063 4.590 4.527 -0.000 0.000 0.298 34 F C 2.107 177.860 175.800 -0.077 0.000 1.104 34 F CA 0.638 58.554 58.000 -0.139 0.000 1.435 34 F CB -0.121 38.831 39.000 -0.080 0.000 1.078 34 F HN 0.087 nan 8.300 nan 0.000 0.546 35 E N -0.097 120.126 120.200 0.039 0.000 2.046 35 E HA -0.084 4.266 4.350 -0.000 0.000 0.190 35 E C 2.059 178.667 176.600 0.012 0.000 0.982 35 E CA 1.713 58.152 56.400 0.065 0.000 0.800 35 E CB -0.448 29.302 29.700 0.084 0.000 0.756 35 E HN 0.403 nan 8.360 nan 0.000 0.449 36 S N -1.060 114.603 115.700 -0.062 0.000 2.817 36 S HA 0.112 4.581 4.470 -0.000 0.000 0.262 36 S C 0.445 174.980 174.600 -0.108 0.000 1.051 36 S CA -0.061 58.113 58.200 -0.043 0.000 1.185 36 S CB 0.221 63.428 63.200 0.012 0.000 1.152 36 S HN 0.022 nan 8.310 nan 0.000 0.653 37 N N 1.536 120.071 118.700 -0.276 0.000 2.725 37 N HA -0.219 4.521 4.740 -0.000 0.000 0.251 37 N C -0.489 174.811 175.510 -0.350 0.000 1.031 37 N CA 0.940 53.713 53.050 -0.462 0.000 0.720 37 N CB -2.221 36.111 38.487 -0.258 0.000 0.930 37 N HN 0.624 nan 8.380 nan 0.000 0.543 38 F N -4.001 115.937 119.950 -0.020 0.000 2.973 38 F HA -0.302 4.225 4.527 -0.000 0.000 0.299 38 F C 0.916 176.786 175.800 0.116 0.000 0.737 38 F CA 0.669 58.697 58.000 0.046 0.000 1.151 38 F CB -2.180 36.877 39.000 0.094 0.000 1.440 38 F HN 0.349 nan 8.300 nan 0.000 0.367 39 N N 1.224 120.027 118.700 0.173 0.000 2.406 39 N HA 0.254 4.993 4.740 -0.000 0.000 0.251 39 N C 1.214 176.811 175.510 0.146 0.000 1.069 39 N CA 0.650 53.788 53.050 0.146 0.000 0.947 39 N CB 1.098 39.631 38.487 0.077 0.000 1.111 39 N HN 0.255 nan 8.380 nan 0.000 0.497 40 T N 0.959 115.622 114.554 0.182 0.000 2.962 40 T HA -0.134 4.216 4.350 -0.000 0.000 0.270 40 T C 0.942 175.716 174.700 0.123 0.000 1.088 40 T CA 1.199 63.396 62.100 0.161 0.000 1.127 40 T CB -0.125 68.861 68.868 0.198 0.000 0.883 40 T HN 0.603 nan 8.240 nan 0.000 0.493 41 Q N 0.900 120.761 119.800 0.103 0.000 2.320 41 Q HA 0.496 4.836 4.340 -0.000 0.000 0.201 41 Q C 0.793 176.840 176.000 0.078 0.000 0.910 41 Q CA -0.251 55.607 55.803 0.092 0.000 0.946 41 Q CB 0.145 28.926 28.738 0.071 0.000 1.062 41 Q HN 0.698 nan 8.270 nan 0.000 0.503 42 A N 1.043 123.905 122.820 0.070 0.000 2.498 42 A HA 0.265 4.585 4.320 -0.000 0.000 0.239 42 A C 0.070 177.666 177.584 0.020 0.000 1.068 42 A CA 0.596 52.657 52.037 0.040 0.000 0.766 42 A CB 0.508 19.529 19.000 0.035 0.000 1.003 42 A HN 0.077 nan 8.150 nan 0.000 0.497 43 T N 1.691 116.227 114.554 -0.031 0.000 2.993 43 T HA 0.527 4.877 4.350 -0.000 0.000 0.312 43 T C -1.080 173.547 174.700 -0.121 0.000 1.115 43 T CA -0.532 61.491 62.100 -0.128 0.000 1.027 43 T CB 1.102 69.921 68.868 -0.083 0.000 1.116 43 T HN 0.834 nan 8.240 nan 0.000 0.464 44 N N 1.901 120.494 118.700 -0.177 0.000 2.519 44 N HA 0.331 5.071 4.740 -0.000 0.000 0.291 44 N C -1.013 174.420 175.510 -0.128 0.000 1.107 44 N CA -0.726 52.259 53.050 -0.109 0.000 0.904 44 N CB 1.014 39.468 38.487 -0.055 0.000 1.500 44 N HN 0.237 nan 8.380 nan 0.000 0.510 45 R N 2.411 122.857 120.500 -0.090 0.000 2.340 45 R HA 0.357 4.697 4.340 -0.000 0.000 0.300 45 R C -0.339 175.936 176.300 -0.042 0.000 1.069 45 R CA -0.346 55.712 56.100 -0.070 0.000 0.984 45 R CB -0.093 30.180 30.300 -0.045 0.000 1.003 45 R HN 0.627 nan 8.270 nan 0.000 0.459 46 N N 0.358 119.038 118.700 -0.034 0.000 2.459 46 N HA 0.146 4.886 4.740 -0.000 0.000 0.288 46 N C 1.009 176.510 175.510 -0.015 0.000 1.186 46 N CA -0.349 52.691 53.050 -0.016 0.000 0.917 46 N CB 1.295 39.778 38.487 -0.005 0.000 1.219 46 N HN 0.451 nan 8.380 nan 0.000 0.525 47 T N -3.077 111.473 114.554 -0.008 0.000 3.055 47 T HA -0.127 4.223 4.350 -0.000 0.000 0.265 47 T C 0.929 175.621 174.700 -0.013 0.000 1.111 47 T CA 0.804 62.899 62.100 -0.008 0.000 1.118 47 T CB -0.174 68.692 68.868 -0.003 0.000 0.909 47 T HN 0.577 nan 8.240 nan 0.000 0.501 48 D N 1.389 121.779 120.400 -0.017 0.000 2.347 48 D HA 0.145 4.785 4.640 -0.000 0.000 0.215 48 D C 1.720 177.995 176.300 -0.042 0.000 0.976 48 D CA 0.872 54.854 54.000 -0.030 0.000 0.884 48 D CB -0.722 40.055 40.800 -0.038 0.000 0.915 48 D HN 0.629 nan 8.370 nan 0.000 0.526 49 G N 0.045 108.824 108.800 -0.034 0.000 2.184 49 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.206 49 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.206 49 G C 0.378 175.259 174.900 -0.031 0.000 0.995 49 G CA 0.328 45.409 45.100 -0.032 0.000 0.651 49 G HN 0.760 nan 8.290 nan 0.000 0.511 50 S N -0.479 115.198 115.700 -0.038 0.000 2.655 50 S HA 0.817 5.287 4.470 -0.000 0.000 0.265 50 S C -0.004 174.588 174.600 -0.013 0.000 1.240 50 S CA 0.518 58.705 58.200 -0.021 0.000 0.986 50 S CB 2.086 65.259 63.200 -0.045 0.000 0.985 50 S HN 0.694 nan 8.310 nan 0.000 0.562 51 T N 1.075 115.631 114.554 0.002 0.000 2.912 51 T HA 0.474 4.824 4.350 -0.000 0.000 0.299 51 T C -1.727 172.862 174.700 -0.185 0.000 1.052 51 T CA -0.716 61.291 62.100 -0.154 0.000 0.996 51 T CB 1.475 70.154 68.868 -0.315 0.000 1.070 51 T HN 0.606 nan 8.240 nan 0.000 0.465 52 D N 1.406 121.660 120.400 -0.243 0.000 2.210 52 D HA 0.468 5.108 4.640 -0.000 0.000 0.249 52 D C -0.899 175.202 176.300 -0.332 0.000 1.078 52 D CA 0.094 54.017 54.000 -0.129 0.000 0.875 52 D CB 0.877 41.671 40.800 -0.010 0.000 1.175 52 D HN 0.406 nan 8.370 nan 0.000 0.440 53 Y N 0.076 120.431 120.300 0.092 0.000 2.462 53 Y HA 0.550 5.099 4.550 -0.000 0.000 0.346 53 Y C 0.992 176.938 175.900 0.077 0.000 0.976 53 Y CA -0.525 57.621 58.100 0.076 0.000 1.044 53 Y CB 2.356 40.859 38.460 0.072 0.000 1.230 53 Y HN 0.638 nan 8.280 nan 0.000 0.455 54 G N 1.143 110.069 108.800 0.211 0.000 2.685 54 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.387 54 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.387 54 G C 0.531 175.493 174.900 0.103 0.000 1.324 54 G CA -0.341 44.847 45.100 0.146 0.000 0.878 54 G HN 1.092 nan 8.290 nan 0.000 0.527 55 I N -2.091 118.521 120.570 0.070 0.000 2.530 55 I HA 0.130 4.300 4.170 -0.000 0.000 0.257 55 I C 1.732 177.857 176.117 0.014 0.000 1.179 55 I CA 1.534 62.859 61.300 0.041 0.000 1.440 55 I CB -0.252 37.748 38.000 0.001 0.000 1.087 55 I HN 0.306 nan 8.210 nan 0.000 0.440 56 L N 1.168 122.418 121.223 0.044 0.000 3.168 56 L HA 0.258 4.598 4.340 -0.000 0.000 0.277 56 L C -0.070 176.995 176.870 0.324 0.000 1.245 56 L CA -0.228 54.660 54.840 0.080 0.000 1.035 56 L CB 0.092 42.123 42.059 -0.047 0.000 1.399 56 L HN 0.256 nan 8.230 nan 0.000 0.580 57 Q N 1.558 121.485 119.800 0.213 0.000 2.426 57 Q HA -0.202 4.138 4.340 -0.000 0.000 0.359 57 Q C -0.154 175.983 176.000 0.228 0.000 1.381 57 Q CA 0.855 56.777 55.803 0.198 0.000 1.060 57 Q CB -1.140 27.696 28.738 0.163 0.000 1.253 57 Q HN 0.288 nan 8.270 nan 0.000 0.363 58 I N 1.015 121.729 120.570 0.240 0.000 2.496 58 I HA 0.077 4.247 4.170 -0.000 0.000 0.285 58 I C 1.286 177.601 176.117 0.328 0.000 1.080 58 I CA -0.291 61.148 61.300 0.231 0.000 1.404 58 I CB 0.497 38.608 38.000 0.185 0.000 1.403 58 I HN 0.247 nan 8.210 nan 0.000 0.539 59 N N 3.426 122.367 118.700 0.401 0.000 2.499 59 N HA 0.032 4.772 4.740 -0.000 0.000 0.281 59 N C 0.830 176.579 175.510 0.399 0.000 1.098 59 N CA -0.095 53.193 53.050 0.397 0.000 0.979 59 N CB 1.200 39.940 38.487 0.421 0.000 1.121 59 N HN 0.623 nan 8.380 nan 0.000 0.466 60 S N 2.854 118.724 115.700 0.283 0.000 2.607 60 S HA -0.039 4.431 4.470 -0.000 0.000 0.224 60 S C 1.577 176.160 174.600 -0.028 0.000 0.969 60 S CA 0.044 58.353 58.200 0.183 0.000 0.927 60 S CB 0.101 63.453 63.200 0.253 0.000 0.772 60 S HN 0.658 nan 8.310 nan 0.000 0.533 61 R N 0.569 120.973 120.500 -0.160 0.000 2.075 61 R HA 0.180 4.520 4.340 -0.000 0.000 0.226 61 R C 1.164 176.978 176.300 -0.810 0.000 1.114 61 R CA 1.450 57.211 56.100 -0.566 0.000 0.972 61 R CB -0.523 29.337 30.300 -0.734 0.000 0.869 61 R HN 0.621 nan 8.270 nan 0.000 0.437 62 W N -2.768 118.344 121.300 -0.313 0.000 2.893 62 W HA 0.241 4.901 4.660 -0.000 0.000 0.253 62 W C 1.291 177.401 176.519 -0.681 0.000 1.171 62 W CA -0.540 56.368 57.345 -0.727 0.000 1.480 62 W CB -0.091 28.508 29.460 -1.434 0.000 0.963 62 W HN -0.006 nan 8.180 nan 0.000 0.637 63 W N -0.290 121.144 121.300 0.224 0.000 2.792 63 W HA 0.234 4.894 4.660 -0.000 0.000 0.262 63 W C 0.854 177.422 176.519 0.082 0.000 1.212 63 W CA 0.104 57.542 57.345 0.155 0.000 1.433 63 W CB -0.291 29.259 29.460 0.150 0.000 1.004 63 W HN -0.313 nan 8.180 nan 0.000 0.608 64 c N -0.676 118.067 118.600 0.239 0.000 3.154 64 c HA 0.698 5.268 4.570 -0.000 0.000 0.312 64 c C -0.624 173.481 174.090 0.025 0.000 1.349 64 c CA -1.282 55.111 56.329 0.107 0.000 1.518 64 c CB 1.018 43.563 42.510 0.058 0.000 1.934 64 c HN 0.153 nan 8.230 nan 0.000 0.462 65 N N 0.729 119.413 118.700 -0.027 0.000 2.408 65 N HA 0.486 5.226 4.740 -0.000 0.000 0.280 65 N C -0.021 175.438 175.510 -0.084 0.000 1.002 65 N CA -0.069 52.955 53.050 -0.044 0.000 0.907 65 N CB 1.128 39.596 38.487 -0.032 0.000 1.161 65 N HN 0.879 nan 8.380 nan 0.000 0.488 66 D N 2.086 122.454 120.400 -0.053 0.000 2.500 66 D HA 0.171 4.811 4.640 -0.000 0.000 0.217 66 D C 1.000 177.296 176.300 -0.006 0.000 1.159 66 D CA 0.280 54.253 54.000 -0.046 0.000 0.828 66 D CB -0.397 40.415 40.800 0.021 0.000 1.039 66 D HN 0.674 nan 8.370 nan 0.000 0.512 67 G N 2.029 110.821 108.800 -0.012 0.000 2.180 67 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.263 67 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.263 67 G C 0.796 175.695 174.900 -0.001 0.000 0.989 67 G CA 0.700 45.794 45.100 -0.010 0.000 0.692 67 G HN 0.637 nan 8.290 nan 0.000 0.526 68 R N -1.433 119.073 120.500 0.010 0.000 2.590 68 R HA 0.354 4.694 4.340 -0.000 0.000 0.410 68 R C -0.225 176.077 176.300 0.002 0.000 1.010 68 R CA 0.119 56.226 56.100 0.012 0.000 1.155 68 R CB 0.090 30.408 30.300 0.030 0.000 1.455 68 R HN 0.153 nan 8.270 nan 0.000 0.567 69 T N 3.337 117.884 114.554 -0.012 0.000 3.042 69 T HA 0.329 4.678 4.350 -0.000 0.000 0.356 69 T C -2.596 172.063 174.700 -0.069 0.000 1.233 69 T CA -1.592 60.484 62.100 -0.040 0.000 1.038 69 T CB 1.503 70.344 68.868 -0.046 0.000 1.089 69 T HN -0.029 nan 8.240 nan 0.000 0.531 70 P HA 0.262 nan 4.420 nan 0.000 0.263 70 P C 1.054 178.293 177.300 -0.101 0.000 1.195 70 P CA 0.767 63.826 63.100 -0.068 0.000 0.762 70 P CB 0.297 31.964 31.700 -0.055 0.000 0.799 71 G N 1.846 110.586 108.800 -0.100 0.000 2.147 71 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.244 71 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.244 71 G C 0.306 175.094 174.900 -0.186 0.000 1.005 71 G CA 0.225 45.251 45.100 -0.123 0.000 0.713 71 G HN 0.807 nan 8.290 nan 0.000 0.515 72 S N -0.638 114.951 115.700 -0.185 0.000 2.713 72 S HA 0.902 5.372 4.470 -0.000 0.000 0.283 72 S C 0.429 174.911 174.600 -0.197 0.000 1.161 72 S CA -0.759 57.285 58.200 -0.260 0.000 0.999 72 S CB 2.033 65.102 63.200 -0.218 0.000 1.039 72 S HN 0.513 nan 8.310 nan 0.000 0.548 73 R N 0.815 121.181 120.500 -0.224 0.000 2.856 73 R HA 0.507 4.847 4.340 -0.000 0.000 0.258 73 R C -0.860 175.395 176.300 -0.074 0.000 1.066 73 R CA -0.921 55.109 56.100 -0.117 0.000 1.045 73 R CB -0.144 30.117 30.300 -0.065 0.000 1.178 73 R HN 0.776 nan 8.270 nan 0.000 0.499 74 N N 1.257 119.941 118.700 -0.026 0.000 2.813 74 N HA 0.105 4.845 4.740 -0.000 0.000 0.282 74 N C 0.119 175.660 175.510 0.053 0.000 1.748 74 N CA -0.075 52.985 53.050 0.018 0.000 0.860 74 N CB 0.256 38.749 38.487 0.010 0.000 1.204 74 N HN 0.312 nan 8.380 nan 0.000 0.490 75 L N 0.021 121.282 121.223 0.062 0.000 2.131 75 L HA -0.023 4.317 4.340 -0.000 0.000 0.210 75 L C 1.904 178.897 176.870 0.205 0.000 1.092 75 L CA 1.142 56.046 54.840 0.107 0.000 0.759 75 L CB -0.714 41.358 42.059 0.022 0.000 0.903 75 L HN 0.520 nan 8.230 nan 0.000 0.435 76 c N -1.180 117.578 118.600 0.263 0.000 2.539 76 c HA 0.152 4.722 4.570 -0.000 0.000 0.268 76 c C 1.194 175.350 174.090 0.109 0.000 1.395 76 c CA -0.352 56.096 56.329 0.199 0.000 1.757 76 c CB -1.581 41.055 42.510 0.210 0.000 1.851 76 c HN 0.683 nan 8.230 nan 0.000 0.545 77 N N 0.475 119.228 118.700 0.089 0.000 2.738 77 N HA -0.166 4.574 4.740 -0.000 0.000 0.249 77 N C -0.793 174.736 175.510 0.032 0.000 1.047 77 N CA 0.847 53.926 53.050 0.049 0.000 0.707 77 N CB -1.037 37.475 38.487 0.041 0.000 0.937 77 N HN 0.752 nan 8.380 nan 0.000 0.545 78 I N -4.522 116.065 120.570 0.030 0.000 2.769 78 I HA 0.699 4.869 4.170 -0.000 0.000 0.298 78 I C -2.708 173.397 176.117 -0.019 0.000 1.128 78 I CA -2.571 58.733 61.300 0.006 0.000 1.031 78 I CB 2.466 40.471 38.000 0.008 0.000 1.235 78 I HN -0.290 nan 8.210 nan 0.000 0.423 79 P HA 0.161 nan 4.420 nan 0.000 0.271 79 P C 0.300 177.517 177.300 -0.139 0.000 1.216 79 P CA -0.312 62.740 63.100 -0.080 0.000 0.771 79 P CB 0.707 32.370 31.700 -0.063 0.000 0.864 80 c N 1.165 119.608 118.600 -0.261 0.000 2.422 80 c HA -0.108 4.462 4.570 -0.000 0.000 0.286 80 c C 2.611 176.416 174.090 -0.475 0.000 1.412 80 c CA 1.561 57.570 56.329 -0.533 0.000 1.786 80 c CB -1.799 39.995 42.510 -1.194 0.000 1.835 80 c HN 0.680 nan 8.230 nan 0.000 0.533 81 S N 1.850 117.390 115.700 -0.267 0.000 2.387 81 S HA -0.041 4.429 4.470 -0.000 0.000 0.226 81 S C 2.040 176.606 174.600 -0.057 0.000 1.026 81 S CA 1.145 59.272 58.200 -0.121 0.000 0.972 81 S CB -0.553 62.604 63.200 -0.071 0.000 0.814 81 S HN 0.591 nan 8.310 nan 0.000 0.477 82 A N 1.850 124.634 122.820 -0.060 0.000 2.032 82 A HA 0.107 4.427 4.320 -0.000 0.000 0.221 82 A C 2.134 179.707 177.584 -0.018 0.000 1.165 82 A CA 1.267 53.285 52.037 -0.031 0.000 0.645 82 A CB -0.848 18.132 19.000 -0.033 0.000 0.807 82 A HN 0.594 nan 8.150 nan 0.000 0.453 83 L N -0.933 120.275 121.223 -0.024 0.000 2.599 83 L HA 0.104 4.443 4.340 -0.000 0.000 0.230 83 L C 1.271 178.182 176.870 0.069 0.000 1.141 83 L CA 0.178 55.031 54.840 0.022 0.000 0.877 83 L CB -0.106 41.985 42.059 0.054 0.000 1.009 83 L HN 0.370 nan 8.230 nan 0.000 0.447 84 L N -1.723 119.538 121.223 0.064 0.000 2.693 84 L HA 0.157 4.497 4.340 -0.000 0.000 0.235 84 L C 1.211 178.127 176.870 0.077 0.000 1.127 84 L CA -0.111 54.787 54.840 0.097 0.000 0.914 84 L CB 0.491 42.620 42.059 0.115 0.000 1.193 84 L HN 0.064 nan 8.230 nan 0.000 0.502 85 S N -0.270 115.465 115.700 0.058 0.000 2.614 85 S HA 0.047 4.517 4.470 -0.000 0.000 0.265 85 S C 1.523 176.178 174.600 0.091 0.000 1.303 85 S CA 0.124 58.357 58.200 0.055 0.000 1.000 85 S CB 1.249 64.470 63.200 0.034 0.000 0.935 85 S HN 0.361 nan 8.310 nan 0.000 0.551 86 S N 1.255 117.002 115.700 0.079 0.000 2.453 86 S HA -0.028 4.442 4.470 -0.000 0.000 0.231 86 S C 0.475 175.189 174.600 0.189 0.000 1.005 86 S CA 0.371 58.635 58.200 0.107 0.000 0.949 86 S CB -0.320 62.879 63.200 -0.002 0.000 0.774 86 S HN 0.764 nan 8.310 nan 0.000 0.510 87 D N 2.232 122.702 120.400 0.116 0.000 2.352 87 D HA 0.153 4.793 4.640 -0.000 0.000 0.245 87 D C 1.147 177.469 176.300 0.036 0.000 1.224 87 D CA -0.506 53.554 54.000 0.101 0.000 0.879 87 D CB 0.585 41.422 40.800 0.061 0.000 1.057 87 D HN 0.503 nan 8.370 nan 0.000 0.491 88 I N 0.888 121.448 120.570 -0.016 0.000 3.444 88 I HA -0.082 4.087 4.170 -0.000 0.000 0.287 88 I C 1.390 177.276 176.117 -0.385 0.000 1.302 88 I CA -0.007 61.175 61.300 -0.196 0.000 1.368 88 I CB -0.280 37.521 38.000 -0.332 0.000 1.048 88 I HN 0.079 nan 8.210 nan 0.000 0.487 89 T N 2.132 116.448 114.554 -0.397 0.000 2.592 89 T HA -0.297 4.053 4.350 -0.000 0.000 0.267 89 T C 2.132 176.673 174.700 -0.264 0.000 1.060 89 T CA 2.437 64.278 62.100 -0.431 0.000 1.167 89 T CB -0.408 68.424 68.868 -0.061 0.000 0.863 89 T HN 0.666 nan 8.240 nan 0.000 0.431 90 A N 0.757 123.488 122.820 -0.147 0.000 1.902 90 A HA -0.075 4.244 4.320 -0.000 0.000 0.217 90 A C 2.646 180.164 177.584 -0.111 0.000 1.181 90 A CA 2.003 53.981 52.037 -0.098 0.000 0.623 90 A CB -0.911 18.058 19.000 -0.051 0.000 0.818 90 A HN 0.429 nan 8.150 nan 0.000 0.443 91 S N -0.567 115.057 115.700 -0.127 0.000 2.382 91 S HA -0.124 4.346 4.470 -0.000 0.000 0.228 91 S C 1.892 176.378 174.600 -0.190 0.000 1.027 91 S CA 1.439 59.569 58.200 -0.116 0.000 0.991 91 S CB -0.376 62.764 63.200 -0.100 0.000 0.823 91 S HN 0.365 nan 8.310 nan 0.000 0.469 92 V N 2.173 121.906 119.914 -0.302 0.000 2.407 92 V HA -0.190 3.930 4.120 -0.000 0.000 0.248 92 V C 1.797 177.688 176.094 -0.339 0.000 1.055 92 V CA 1.712 63.779 62.300 -0.389 0.000 1.049 92 V CB -0.883 30.642 31.823 -0.496 0.000 0.662 92 V HN 0.505 nan 8.190 nan 0.000 0.455 93 N N -1.075 117.480 118.700 -0.241 0.000 2.216 93 N HA -0.160 4.580 4.740 -0.000 0.000 0.183 93 N C 1.883 177.314 175.510 -0.131 0.000 1.017 93 N CA 1.340 54.282 53.050 -0.180 0.000 0.861 93 N CB -0.218 38.204 38.487 -0.108 0.000 0.986 93 N HN 0.465 nan 8.380 nan 0.000 0.428 94 c N 0.806 119.347 118.600 -0.098 0.000 2.466 94 c HA 0.117 4.687 4.570 -0.000 0.000 0.278 94 c C 2.875 176.894 174.090 -0.118 0.000 1.288 94 c CA 0.834 57.128 56.329 -0.059 0.000 1.722 94 c CB -1.107 41.401 42.510 -0.004 0.000 2.017 94 c HN 0.473 nan 8.230 nan 0.000 0.488 95 A N 0.631 123.393 122.820 -0.096 0.000 1.873 95 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 95 A C 2.174 179.757 177.584 -0.002 0.000 1.193 95 A CA 2.142 54.190 52.037 0.018 0.000 0.629 95 A CB -0.710 18.246 19.000 -0.074 0.000 0.826 95 A HN 0.746 nan 8.150 nan 0.000 0.447 96 K N -0.516 119.745 120.400 -0.233 0.000 2.074 96 K HA -0.180 4.140 4.320 -0.000 0.000 0.209 96 K C 2.153 178.803 176.600 0.083 0.000 1.048 96 K CA 1.533 57.681 56.287 -0.231 0.000 0.926 96 K CB -0.141 32.001 32.500 -0.597 0.000 0.713 96 K HN 0.263 nan 8.250 nan 0.000 0.444 97 K N 0.904 121.309 120.400 0.008 0.000 2.032 97 K HA -0.108 4.212 4.320 -0.000 0.000 0.209 97 K C 2.098 178.692 176.600 -0.011 0.000 1.048 97 K CA 1.308 57.629 56.287 0.056 0.000 0.927 97 K CB -0.283 32.269 32.500 0.088 0.000 0.712 97 K HN 0.208 nan 8.250 nan 0.000 0.441 98 I N 0.756 121.179 120.570 -0.246 0.000 2.286 98 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 98 I C 2.206 178.254 176.117 -0.116 0.000 1.115 98 I CA 0.822 61.818 61.300 -0.508 0.000 1.392 98 I CB -0.230 37.247 38.000 -0.872 0.000 1.065 98 I HN -0.143 nan 8.210 nan 0.000 0.418 99 V N 0.006 119.980 119.914 0.100 0.000 2.626 99 V HA -0.198 3.922 4.120 -0.000 0.000 0.252 99 V C 2.364 178.567 176.094 0.180 0.000 1.067 99 V CA 1.841 64.269 62.300 0.214 0.000 1.081 99 V CB -0.337 31.772 31.823 0.476 0.000 0.686 99 V HN 0.365 nan 8.190 nan 0.000 0.468 100 S N -0.303 115.505 115.700 0.181 0.000 2.406 100 S HA -0.103 4.366 4.470 -0.000 0.000 0.224 100 S C 1.628 176.290 174.600 0.103 0.000 1.030 100 S CA 0.987 59.268 58.200 0.136 0.000 0.958 100 S CB -0.176 63.120 63.200 0.159 0.000 0.811 100 S HN 0.554 nan 8.310 nan 0.000 0.489 101 D N 1.010 121.482 120.400 0.120 0.000 2.213 101 D HA 0.184 4.824 4.640 -0.000 0.000 0.205 101 D C 1.050 177.400 176.300 0.084 0.000 0.961 101 D CA 0.615 54.692 54.000 0.128 0.000 0.853 101 D CB -0.141 40.809 40.800 0.251 0.000 0.967 101 D HN 0.369 nan 8.370 nan 0.000 0.496 105 M N 1.415 120.812 119.600 -0.339 0.000 2.700 105 M HA 0.068 4.548 4.480 -0.000 0.000 0.249 105 M C 1.760 177.916 176.300 -0.239 0.000 1.082 105 M CA 0.663 55.568 55.300 -0.659 0.000 1.077 105 M CB -0.450 30.895 32.600 -2.091 0.000 1.477 105 M HN 0.397 nan 8.290 nan 0.000 0.529 106 N N 0.656 119.376 118.700 0.033 0.000 2.381 106 N HA -0.085 4.655 4.740 -0.000 0.000 0.182 106 N C 1.747 177.292 175.510 0.058 0.000 1.025 106 N CA 0.791 53.962 53.050 0.201 0.000 0.888 106 N CB -0.054 38.530 38.487 0.162 0.000 0.965 106 N HN 0.341 nan 8.380 nan 0.000 0.438 107 A N 0.806 123.545 122.820 -0.135 0.000 1.986 107 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 107 A C 0.362 177.727 177.584 -0.365 0.000 1.171 107 A CA 0.814 52.642 52.037 -0.348 0.000 0.640 107 A CB -0.331 18.262 19.000 -0.679 0.000 0.811 107 A HN 0.379 nan 8.150 nan 0.000 0.451 108 W N 0.783 122.073 121.300 -0.015 0.000 2.430 108 W HA 0.339 4.998 4.660 -0.000 0.000 0.380 108 W C 0.779 177.381 176.519 0.139 0.000 1.045 108 W CA -0.740 56.631 57.345 0.043 0.000 1.547 108 W CB 0.273 29.726 29.460 -0.012 0.000 1.554 108 W HN 0.058 nan 8.180 nan 0.000 0.378 109 V N 3.611 123.645 119.914 0.200 0.000 2.324 109 V HA -0.357 3.762 4.120 -0.000 0.000 0.250 109 V C 2.353 178.522 176.094 0.124 0.000 1.060 109 V CA 2.687 65.071 62.300 0.140 0.000 1.042 109 V CB -1.002 30.863 31.823 0.069 0.000 0.650 109 V HN 0.633 nan 8.190 nan 0.000 0.450 110 A N -1.038 121.870 122.820 0.147 0.000 1.933 110 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 110 A C 1.959 179.546 177.584 0.005 0.000 1.175 110 A CA 1.858 53.917 52.037 0.037 0.000 0.628 110 A CB -0.908 18.144 19.000 0.086 0.000 0.814 110 A HN 0.775 nan 8.150 nan 0.000 0.444 111 W N 0.554 121.859 121.300 0.008 0.000 2.358 111 W HA -0.173 4.486 4.660 -0.000 0.000 0.303 111 W C 2.278 178.771 176.519 -0.043 0.000 1.208 111 W CA 1.877 59.203 57.345 -0.032 0.000 1.274 111 W CB -0.162 29.267 29.460 -0.050 0.000 1.138 111 W HN 0.254 nan 8.180 nan 0.000 0.515 112 R N 0.120 120.626 120.500 0.011 0.000 2.152 112 R HA -0.157 4.183 4.340 -0.000 0.000 0.232 112 R C 1.416 177.529 176.300 -0.312 0.000 1.117 112 R CA 1.949 57.906 56.100 -0.239 0.000 0.981 112 R CB -0.484 29.864 30.300 0.080 0.000 0.870 112 R HN 0.384 nan 8.270 nan 0.000 0.451 113 N N -1.287 117.272 118.700 -0.236 0.000 2.322 113 N HA 0.073 4.813 4.740 -0.000 0.000 0.181 113 N C 1.107 176.454 175.510 -0.271 0.000 1.088 113 N CA 0.027 52.947 53.050 -0.216 0.000 0.885 113 N CB 0.556 38.953 38.487 -0.150 0.000 1.013 113 N HN 0.038 nan 8.380 nan 0.000 0.472 114 R N -1.076 119.208 120.500 -0.360 0.000 2.470 114 R HA 0.292 4.632 4.340 -0.000 0.000 0.210 114 R C 0.963 177.108 176.300 -0.258 0.000 0.873 114 R CA 0.367 56.233 56.100 -0.389 0.000 1.015 114 R CB 0.268 30.078 30.300 -0.817 0.000 1.348 114 R HN 0.213 nan 8.270 nan 0.000 0.650 115 c N 0.937 119.313 118.600 -0.375 0.000 2.393 115 c HA 0.198 4.768 4.570 -0.000 0.000 0.332 115 c C 1.197 174.984 174.090 -0.505 0.000 1.423 115 c CA -0.467 55.663 56.329 -0.332 0.000 2.097 115 c CB -0.095 42.197 42.510 -0.363 0.000 2.274 115 c HN 0.264 nan 8.230 nan 0.000 0.570 116 K N 1.474 121.252 120.400 -1.036 0.000 2.477 116 K HA 0.240 4.560 4.320 -0.000 0.000 0.275 116 K C 0.944 177.338 176.600 -0.343 0.000 1.054 116 K CA 1.245 56.994 56.287 -0.895 0.000 1.135 116 K CB -0.385 31.491 32.500 -1.040 0.000 0.854 116 K HN 0.718 nan 8.250 nan 0.000 0.484 117 G N 2.945 111.656 108.800 -0.148 0.000 2.246 117 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.273 117 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.273 117 G C 0.042 174.918 174.900 -0.039 0.000 1.055 117 G CA 0.569 45.634 45.100 -0.059 0.000 0.851 117 G HN 0.862 nan 8.290 nan 0.000 0.500 118 T N -3.456 111.091 114.554 -0.011 0.000 2.841 118 T HA 0.593 4.943 4.350 -0.000 0.000 0.276 118 T C -0.224 174.516 174.700 0.067 0.000 1.003 118 T CA -0.332 61.784 62.100 0.026 0.000 0.995 118 T CB 1.683 70.582 68.868 0.052 0.000 1.260 118 T HN -0.092 nan 8.240 nan 0.000 0.581 119 D N 2.023 122.463 120.400 0.066 0.000 2.600 119 D HA 0.171 4.811 4.640 -0.000 0.000 0.226 119 D C 1.801 178.178 176.300 0.127 0.000 1.119 119 D CA -0.125 53.916 54.000 0.070 0.000 1.051 119 D CB 0.161 40.977 40.800 0.027 0.000 1.106 119 D HN 0.526 nan 8.370 nan 0.000 0.491 120 V N -0.658 119.376 119.914 0.199 0.000 2.759 120 V HA -0.213 3.907 4.120 -0.000 0.000 0.256 120 V C 2.042 178.335 176.094 0.332 0.000 1.080 120 V CA 0.983 63.499 62.300 0.360 0.000 1.101 120 V CB -0.394 31.618 31.823 0.315 0.000 0.698 120 V HN 0.294 nan 8.190 nan 0.000 0.477 121 Q N 1.205 121.124 119.800 0.197 0.000 2.291 121 Q HA -0.177 4.163 4.340 -0.000 0.000 0.206 121 Q C 2.160 178.228 176.000 0.114 0.000 0.976 121 Q CA 1.912 57.807 55.803 0.154 0.000 0.875 121 Q CB -0.298 28.502 28.738 0.104 0.000 0.927 121 Q HN 0.752 nan 8.270 nan 0.000 0.450 122 A N -0.095 122.757 122.820 0.054 0.000 2.024 122 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 122 A C 1.530 179.043 177.584 -0.119 0.000 1.164 122 A CA 1.180 53.172 52.037 -0.076 0.000 0.643 122 A CB -1.160 17.729 19.000 -0.186 0.000 0.806 122 A HN 0.614 nan 8.150 nan 0.000 0.451 123 W N 0.222 121.565 121.300 0.072 0.000 2.465 123 W HA 0.000 4.660 4.660 -0.000 0.000 0.268 123 W C 1.771 178.319 176.519 0.048 0.000 1.242 123 W CA 0.999 58.391 57.345 0.078 0.000 1.248 123 W CB -0.120 29.406 29.460 0.111 0.000 1.118 123 W HN 0.505 nan 8.180 nan 0.000 0.587 124 I N 0.129 120.836 120.570 0.228 0.000 3.976 124 I HA 0.283 4.453 4.170 -0.000 0.000 0.337 124 I C 0.824 176.983 176.117 0.071 0.000 1.359 124 I CA -0.614 60.767 61.300 0.135 0.000 1.098 124 I CB -0.629 37.446 38.000 0.126 0.000 1.027 124 I HN -0.205 nan 8.210 nan 0.000 0.394 125 R N 1.651 122.176 120.500 0.042 0.000 2.502 125 R HA 0.380 4.720 4.340 -0.000 0.000 0.292 125 R C 0.861 177.167 176.300 0.011 0.000 0.998 125 R CA 0.744 56.851 56.100 0.012 0.000 1.056 125 R CB 0.045 30.332 30.300 -0.021 0.000 0.939 125 R HN 0.417 nan 8.270 nan 0.000 0.411 126 G N 1.540 110.346 108.800 0.011 0.000 2.194 126 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.236 126 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.236 126 G C 0.242 175.149 174.900 0.012 0.000 0.987 126 G CA -0.062 45.043 45.100 0.008 0.000 0.635 126 G HN 0.734 nan 8.290 nan 0.000 0.520 127 C N 0.000 119.311 119.300 0.018 0.000 2.653 127 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 127 C CA 0.000 59.028 59.018 0.016 0.000 1.963 127 C CB 0.000 27.753 27.740 0.021 0.000 2.134 127 C HN 0.000 nan 8.230 nan 0.000 0.568