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 1uib_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKXXGLDNY 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 0.000 176.635 176.600 0.058 0.000 0.988 1 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 1 K CB 0.000 32.408 32.500 -0.153 0.000 1.064 2 V N 5.062 124.993 119.914 0.028 0.000 2.318 2 V HA 0.403 4.514 4.120 -0.014 0.000 0.271 2 V C -0.253 175.907 176.094 0.110 0.000 1.030 2 V CA -0.522 61.858 62.300 0.134 0.000 0.844 2 V CB 0.184 32.074 31.823 0.111 0.000 1.015 2 V HN 0.546 nan 8.190 nan 0.000 0.460 3 F N 2.479 122.465 119.950 0.060 0.000 2.403 3 F HA 0.592 5.120 4.527 0.002 0.000 0.320 3 F C 1.274 177.045 175.800 -0.048 0.000 1.176 3 F CA 0.468 58.445 58.000 -0.037 0.000 1.206 3 F CB 0.733 39.639 39.000 -0.157 0.000 1.235 3 F HN 0.515 nan 8.300 nan 0.000 0.565 4 G N 0.777 109.650 108.800 0.122 0.000 2.437 4 G HA2 0.309 4.261 3.960 -0.014 0.000 0.319 4 G HA3 0.309 4.261 3.960 -0.014 0.000 0.319 4 G C 0.585 175.389 174.900 -0.160 0.000 1.158 4 G CA -0.631 44.495 45.100 0.043 0.000 0.899 4 G HN 0.731 nan 8.290 nan 0.000 0.502 5 R N 0.156 120.574 120.500 -0.137 0.000 2.097 5 R HA -0.152 4.180 4.340 -0.014 0.000 0.236 5 R C 2.328 178.533 176.300 -0.157 0.000 1.135 5 R CA 2.378 58.335 56.100 -0.238 0.000 0.934 5 R CB -0.714 29.675 30.300 0.149 0.000 0.846 5 R HN 0.536 nan 8.270 nan 0.000 0.431 6 c N 0.580 119.157 118.600 -0.038 0.000 2.435 6 c HA -0.029 4.533 4.570 -0.014 0.000 0.279 6 c C 2.534 176.609 174.090 -0.025 0.000 1.321 6 c CA 0.750 57.068 56.329 -0.019 0.000 1.752 6 c CB -0.836 41.679 42.510 0.008 0.000 1.959 6 c HN 0.662 nan 8.230 nan 0.000 0.500 7 E N 0.646 120.843 120.200 -0.004 0.000 2.051 7 E HA -0.230 4.112 4.350 -0.014 0.000 0.192 7 E C 2.058 178.704 176.600 0.077 0.000 0.991 7 E CA 1.070 57.513 56.400 0.071 0.000 0.799 7 E CB -0.174 29.602 29.700 0.127 0.000 0.748 7 E HN 0.512 nan 8.360 nan 0.000 0.449 8 L N 0.860 122.037 121.223 -0.077 0.000 2.056 8 L HA -0.063 4.269 4.340 -0.014 0.000 0.207 8 L C 2.267 178.962 176.870 -0.292 0.000 1.078 8 L CA 2.080 56.673 54.840 -0.411 0.000 0.749 8 L CB -0.692 40.934 42.059 -0.721 0.000 0.901 8 L HN 0.175 nan 8.230 nan 0.000 0.433 9 A N -0.275 122.433 122.820 -0.188 0.000 1.883 9 A HA -0.196 4.116 4.320 -0.014 0.000 0.217 9 A C 2.473 180.004 177.584 -0.087 0.000 1.186 9 A CA 2.172 54.146 52.037 -0.105 0.000 0.624 9 A CB -1.290 17.688 19.000 -0.037 0.000 0.822 9 A HN 0.591 nan 8.150 nan 0.000 0.444 10 A N -0.291 122.492 122.820 -0.061 0.000 1.877 10 A HA 0.159 4.471 4.320 -0.014 0.000 0.216 10 A C 2.513 180.059 177.584 -0.063 0.000 1.186 10 A CA 2.170 54.182 52.037 -0.041 0.000 0.620 10 A CB -1.073 17.920 19.000 -0.011 0.000 0.822 10 A HN 1.166 nan 8.150 nan 0.000 0.443 11 A N -0.818 121.957 122.820 -0.075 0.000 2.019 11 A HA -0.029 4.283 4.320 -0.014 0.000 0.219 11 A C 1.952 179.431 177.584 -0.176 0.000 1.164 11 A CA 1.608 53.587 52.037 -0.097 0.000 0.644 11 A CB -0.478 18.463 19.000 -0.097 0.000 0.805 11 A HN 0.525 nan 8.150 nan 0.000 0.449 12 M N -0.108 119.361 119.600 -0.218 0.000 2.551 12 M HA 0.117 4.589 4.480 -0.014 0.000 0.252 12 M C 0.111 176.272 176.300 -0.232 0.000 1.219 12 M CA -0.034 55.104 55.300 -0.270 0.000 0.978 12 M CB 0.172 32.590 32.600 -0.303 0.000 1.533 12 M HN 0.174 nan 8.290 nan 0.000 0.474 17 L N 1.080 122.071 121.223 -0.387 0.000 2.585 17 L HA 0.277 4.609 4.340 -0.014 0.000 0.226 17 L C 0.572 177.315 176.870 -0.211 0.000 1.113 17 L CA -0.177 54.305 54.840 -0.598 0.000 0.876 17 L CB 0.366 41.575 42.059 -1.415 0.000 1.072 17 L HN 0.053 nan 8.230 nan 0.000 0.468 18 D N 1.493 121.854 120.400 -0.065 0.000 2.412 18 D HA -0.077 4.555 4.640 -0.014 0.000 0.257 18 D C 0.636 177.026 176.300 0.151 0.000 1.217 18 D CA 0.627 54.682 54.000 0.092 0.000 0.897 18 D CB 0.196 41.026 40.800 0.049 0.000 1.132 18 D HN 0.071 nan 8.370 nan 0.000 0.493 19 N N 2.217 121.059 118.700 0.236 0.000 2.828 19 N HA -0.309 4.423 4.740 -0.014 0.000 0.248 19 N C -0.614 175.018 175.510 0.203 0.000 1.044 19 N CA 0.398 53.560 53.050 0.188 0.000 0.851 19 N CB -1.910 36.635 38.487 0.096 0.000 1.136 19 N HN 0.557 nan 8.380 nan 0.000 0.572 20 Y N 1.892 122.302 120.300 0.184 0.000 2.569 20 Y HA 0.174 4.716 4.550 -0.013 0.000 0.332 20 Y C 1.316 177.388 175.900 0.286 0.000 1.120 20 Y CA 0.593 58.785 58.100 0.153 0.000 1.416 20 Y CB 0.304 38.785 38.460 0.035 0.000 1.210 20 Y HN 0.113 nan 8.280 nan 0.000 0.528 21 R N 3.850 124.157 120.500 -0.321 0.000 3.770 21 R HA -0.197 4.135 4.340 -0.014 0.000 0.305 21 R C 0.867 177.143 176.300 -0.040 0.000 1.184 21 R CA 1.102 57.125 56.100 -0.129 0.000 0.823 21 R CB -1.737 28.620 30.300 0.095 0.000 1.285 21 R HN 1.421 nan 8.270 nan 0.000 0.499 22 G N -2.429 106.337 108.800 -0.057 0.000 2.159 22 G HA2 -0.376 3.576 3.960 -0.014 0.000 0.256 22 G HA3 -0.376 3.576 3.960 -0.014 0.000 0.256 22 G C -0.275 174.509 174.900 -0.193 0.000 0.977 22 G CA 0.329 45.339 45.100 -0.149 0.000 0.652 22 G HN 0.353 nan 8.290 nan 0.000 0.531 23 Y N 2.333 122.692 120.300 0.099 0.000 2.434 23 Y HA 0.520 5.062 4.550 -0.013 0.000 0.341 23 Y C 1.250 177.268 175.900 0.196 0.000 0.965 23 Y CA -0.279 57.864 58.100 0.071 0.000 1.205 23 Y CB 1.048 39.438 38.460 -0.116 0.000 1.121 23 Y HN 0.382 nan 8.280 nan 0.000 0.507 24 S N 2.292 118.137 115.700 0.242 0.000 2.569 24 S HA -0.044 4.418 4.470 -0.014 0.000 0.274 24 S C 1.200 175.985 174.600 0.308 0.000 1.353 24 S CA -0.716 57.621 58.200 0.229 0.000 1.023 24 S CB 0.742 64.035 63.200 0.156 0.000 0.876 24 S HN 0.757 nan 8.310 nan 0.000 0.540 25 L N 2.902 124.293 121.223 0.280 0.000 2.043 25 L HA 0.047 4.379 4.340 -0.014 0.000 0.212 25 L C 2.476 179.494 176.870 0.247 0.000 1.075 25 L CA 2.475 57.490 54.840 0.292 0.000 0.752 25 L CB -1.562 40.588 42.059 0.151 0.000 0.891 25 L HN 1.016 nan 8.230 nan 0.000 0.432 26 G N -0.897 108.027 108.800 0.207 0.000 2.450 26 G HA2 -0.325 3.627 3.960 -0.014 0.000 0.220 26 G HA3 -0.325 3.627 3.960 -0.014 0.000 0.220 26 G C 1.492 176.473 174.900 0.135 0.000 1.130 26 G CA 0.886 46.121 45.100 0.226 0.000 0.760 26 G HN 0.493 nan 8.290 nan 0.000 0.557 27 N N 0.229 118.982 118.700 0.089 0.000 2.120 27 N HA -0.115 4.617 4.740 -0.014 0.000 0.188 27 N C 1.989 177.318 175.510 -0.302 0.000 1.024 27 N CA 1.303 54.331 53.050 -0.036 0.000 0.852 27 N CB -0.301 38.086 38.487 -0.166 0.000 1.003 27 N HN 0.605 nan 8.380 nan 0.000 0.424 28 W N 1.119 122.311 121.300 -0.180 0.000 2.388 28 W HA -0.008 4.643 4.660 -0.014 0.000 0.294 28 W C 2.349 178.689 176.519 -0.298 0.000 1.212 28 W CA 0.011 57.161 57.345 -0.326 0.000 1.271 28 W CB -0.748 28.529 29.460 -0.304 0.000 1.126 28 W HN -0.196 nan 8.180 nan 0.000 0.535 29 V N -0.374 119.531 119.914 -0.016 0.000 2.358 29 V HA -0.319 3.793 4.120 -0.014 0.000 0.246 29 V C 2.202 178.066 176.094 -0.384 0.000 1.047 29 V CA 1.730 63.972 62.300 -0.097 0.000 1.035 29 V CB -1.144 30.687 31.823 0.013 0.000 0.658 29 V HN 0.430 nan 8.190 nan 0.000 0.452 30 c N 0.425 118.608 118.600 -0.694 0.000 2.432 30 c HA -0.111 4.451 4.570 -0.014 0.000 0.277 30 c C 3.103 176.806 174.090 -0.645 0.000 1.249 30 c CA 0.960 56.542 56.329 -1.246 0.000 1.725 30 c CB -1.188 40.819 42.510 -0.838 0.000 2.028 30 c HN 0.579 nan 8.230 nan 0.000 0.477 31 A N 0.513 123.159 122.820 -0.291 0.000 1.883 31 A HA 0.058 4.369 4.320 -0.014 0.000 0.217 31 A C 2.510 179.971 177.584 -0.204 0.000 1.186 31 A CA 2.471 54.404 52.037 -0.174 0.000 0.624 31 A CB -1.317 17.466 19.000 -0.362 0.000 0.822 31 A HN 0.892 nan 8.150 nan 0.000 0.444 32 A N -0.112 122.588 122.820 -0.200 0.000 1.908 32 A HA -0.202 4.109 4.320 -0.014 0.000 0.218 32 A C 2.073 179.567 177.584 -0.151 0.000 1.181 32 A CA 2.554 54.549 52.037 -0.070 0.000 0.627 32 A CB -0.475 18.553 19.000 0.048 0.000 0.818 32 A HN 0.502 nan 8.150 nan 0.000 0.445 33 K N -0.563 119.573 120.400 -0.439 0.000 2.009 33 K HA -0.135 4.177 4.320 -0.014 0.000 0.210 33 K C 1.323 177.518 176.600 -0.675 0.000 1.049 33 K CA 2.011 57.643 56.287 -1.091 0.000 0.929 33 K CB -0.670 30.919 32.500 -1.519 0.000 0.714 33 K HN 0.360 nan 8.250 nan 0.000 0.440 34 F N 1.201 120.975 119.950 -0.294 0.000 2.558 34 F HA 0.096 4.616 4.527 -0.012 0.000 0.298 34 F C 2.055 177.807 175.800 -0.081 0.000 1.119 34 F CA 0.598 58.503 58.000 -0.157 0.000 1.451 34 F CB -0.129 38.800 39.000 -0.117 0.000 1.091 34 F HN 0.121 nan 8.300 nan 0.000 0.563 35 E N -0.363 119.880 120.200 0.072 0.000 2.102 35 E HA -0.033 4.309 4.350 -0.014 0.000 0.190 35 E C 1.955 178.593 176.600 0.064 0.000 0.971 35 E CA 1.542 58.002 56.400 0.099 0.000 0.821 35 E CB -0.212 29.565 29.700 0.128 0.000 0.777 35 E HN 0.394 nan 8.360 nan 0.000 0.460 36 S N -0.567 115.144 115.700 0.018 0.000 2.787 36 S HA 0.096 4.558 4.470 -0.014 0.000 0.255 36 S C 0.497 175.091 174.600 -0.010 0.000 1.051 36 S CA 0.139 58.358 58.200 0.031 0.000 1.124 36 S CB 0.277 63.521 63.200 0.073 0.000 1.104 36 S HN 0.069 nan 8.310 nan 0.000 0.623 37 N N 1.154 119.772 118.700 -0.137 0.000 2.754 37 N HA -0.219 4.513 4.740 -0.014 0.000 0.248 37 N C -0.429 174.995 175.510 -0.143 0.000 1.093 37 N CA 0.893 53.787 53.050 -0.260 0.000 0.699 37 N CB -2.399 36.029 38.487 -0.099 0.000 1.016 37 N HN 0.542 nan 8.380 nan 0.000 0.552 38 F N -3.660 116.287 119.950 -0.005 0.000 2.953 38 F HA -0.263 4.255 4.527 -0.014 0.000 0.292 38 F C 0.800 176.673 175.800 0.122 0.000 0.747 38 F CA 0.736 58.758 58.000 0.037 0.000 1.222 38 F CB -2.170 36.874 39.000 0.073 0.000 1.457 38 F HN 0.427 nan 8.300 nan 0.000 0.383 39 N N 0.913 119.757 118.700 0.240 0.000 2.426 39 N HA 0.289 5.021 4.740 -0.014 0.000 0.257 39 N C 1.196 176.812 175.510 0.176 0.000 1.002 39 N CA 0.620 53.786 53.050 0.192 0.000 0.942 39 N CB 1.202 39.762 38.487 0.123 0.000 1.112 39 N HN 0.208 nan 8.380 nan 0.000 0.499 40 T N 0.773 115.450 114.554 0.205 0.000 2.962 40 T HA -0.126 4.216 4.350 -0.014 0.000 0.270 40 T C 0.967 175.751 174.700 0.140 0.000 1.088 40 T CA 1.214 63.421 62.100 0.178 0.000 1.127 40 T CB -0.070 68.923 68.868 0.208 0.000 0.883 40 T HN 0.582 nan 8.240 nan 0.000 0.493 41 Q N 0.726 120.598 119.800 0.120 0.000 2.360 41 Q HA 0.473 4.805 4.340 -0.014 0.000 0.202 41 Q C 0.813 176.868 176.000 0.090 0.000 0.915 41 Q CA -0.223 55.643 55.803 0.104 0.000 0.943 41 Q CB 0.218 29.006 28.738 0.083 0.000 1.064 41 Q HN 0.693 nan 8.270 nan 0.000 0.511 42 A N 1.801 124.673 122.820 0.085 0.000 2.511 42 A HA 0.280 4.592 4.320 -0.014 0.000 0.242 42 A C 0.408 178.005 177.584 0.021 0.000 1.069 42 A CA 0.338 52.408 52.037 0.054 0.000 0.763 42 A CB 0.141 19.176 19.000 0.058 0.000 1.001 42 A HN 0.231 nan 8.150 nan 0.000 0.498 43 T N 0.325 114.859 114.554 -0.033 0.000 2.916 43 T HA 0.691 5.033 4.350 -0.014 0.000 0.305 43 T C -1.015 173.610 174.700 -0.126 0.000 1.119 43 T CA -1.071 60.936 62.100 -0.155 0.000 1.008 43 T CB 1.567 70.317 68.868 -0.196 0.000 1.129 43 T HN 0.588 nan 8.240 nan 0.000 0.480 44 N N 0.999 119.596 118.700 -0.171 0.000 2.425 44 N HA 0.363 5.095 4.740 -0.014 0.000 0.289 44 N C -1.267 174.180 175.510 -0.105 0.000 1.074 44 N CA -0.730 52.264 53.050 -0.094 0.000 0.905 44 N CB 3.044 41.508 38.487 -0.038 0.000 1.586 44 N HN 0.623 nan 8.380 nan 0.000 0.490 45 R N 1.486 121.945 120.500 -0.069 0.000 2.441 45 R HA 0.320 4.652 4.340 -0.014 0.000 0.284 45 R C -0.327 175.963 176.300 -0.018 0.000 1.070 45 R CA -0.154 55.919 56.100 -0.046 0.000 1.047 45 R CB 0.339 30.622 30.300 -0.028 0.000 1.016 45 R HN 0.473 nan 8.270 nan 0.000 0.477 46 N N 1.188 119.885 118.700 -0.004 0.000 2.477 46 N HA 0.162 4.894 4.740 -0.014 0.000 0.284 46 N C 0.213 175.729 175.510 0.010 0.000 1.182 46 N CA -0.440 52.616 53.050 0.011 0.000 0.949 46 N CB 1.610 40.114 38.487 0.027 0.000 1.204 46 N HN 0.566 nan 8.380 nan 0.000 0.526 47 T N 0.045 114.607 114.554 0.013 0.000 2.759 47 T HA -0.175 4.167 4.350 -0.014 0.000 0.269 47 T C 1.004 175.708 174.700 0.007 0.000 1.042 47 T CA 1.498 63.603 62.100 0.009 0.000 1.140 47 T CB -0.298 68.577 68.868 0.011 0.000 0.864 47 T HN 0.644 nan 8.240 nan 0.000 0.455 48 D N 0.614 121.020 120.400 0.010 0.000 2.378 48 D HA 0.118 4.749 4.640 -0.014 0.000 0.227 48 D C 1.574 177.869 176.300 -0.007 0.000 1.012 48 D CA 0.915 54.916 54.000 0.001 0.000 0.905 48 D CB -0.661 40.142 40.800 0.005 0.000 0.895 48 D HN 0.530 nan 8.370 nan 0.000 0.532 49 G N -0.075 108.725 108.800 -0.001 0.000 2.213 49 G HA2 -0.275 3.677 3.960 -0.014 0.000 0.226 49 G HA3 -0.275 3.677 3.960 -0.014 0.000 0.226 49 G C 0.467 175.372 174.900 0.008 0.000 0.992 49 G CA 0.371 45.471 45.100 -0.001 0.000 0.632 49 G HN 0.812 nan 8.290 nan 0.000 0.511 50 S N -0.237 115.470 115.700 0.012 0.000 2.624 50 S HA 0.746 5.207 4.470 -0.014 0.000 0.263 50 S C -0.006 174.620 174.600 0.044 0.000 1.287 50 S CA 0.722 58.945 58.200 0.039 0.000 0.990 50 S CB 1.991 65.215 63.200 0.041 0.000 0.950 50 S HN 0.714 nan 8.310 nan 0.000 0.561 51 T N 1.182 115.784 114.554 0.079 0.000 2.900 51 T HA 0.473 4.815 4.350 -0.014 0.000 0.295 51 T C -1.618 173.021 174.700 -0.101 0.000 1.044 51 T CA -0.717 61.341 62.100 -0.070 0.000 0.995 51 T CB 1.437 70.194 68.868 -0.185 0.000 1.072 51 T HN 0.623 nan 8.240 nan 0.000 0.473 52 D N 1.487 121.761 120.400 -0.209 0.000 2.177 52 D HA 0.417 5.048 4.640 -0.014 0.000 0.247 52 D C -0.936 175.193 176.300 -0.285 0.000 1.063 52 D CA -0.012 53.944 54.000 -0.073 0.000 0.867 52 D CB 1.072 41.882 40.800 0.018 0.000 1.168 52 D HN 0.406 nan 8.370 nan 0.000 0.445 53 Y N 0.292 120.661 120.300 0.114 0.000 2.409 53 Y HA 0.503 5.044 4.550 -0.015 0.000 0.343 53 Y C 1.163 177.127 175.900 0.107 0.000 0.973 53 Y CA -0.437 57.724 58.100 0.101 0.000 1.064 53 Y CB 2.054 40.570 38.460 0.094 0.000 1.207 53 Y HN 0.643 nan 8.280 nan 0.000 0.452 54 G N 1.825 110.760 108.800 0.225 0.000 2.698 54 G HA2 -0.322 3.630 3.960 -0.014 0.000 0.233 54 G HA3 -0.322 3.630 3.960 -0.014 0.000 0.233 54 G C 0.583 175.567 174.900 0.140 0.000 1.352 54 G CA 0.002 45.206 45.100 0.174 0.000 0.879 54 G HN 0.780 nan 8.290 nan 0.000 0.567 55 I N -0.190 120.449 120.570 0.116 0.000 2.236 55 I HA -0.083 4.079 4.170 -0.014 0.000 0.249 55 I C 2.172 178.333 176.117 0.074 0.000 1.102 55 I CA 2.149 63.498 61.300 0.082 0.000 1.365 55 I CB -0.144 37.862 38.000 0.010 0.000 1.051 55 I HN 0.415 nan 8.210 nan 0.000 0.420 56 L N 0.156 121.449 121.223 0.116 0.000 2.857 56 L HA 0.210 4.542 4.340 -0.014 0.000 0.249 56 L C 0.162 177.264 176.870 0.386 0.000 1.172 56 L CA -0.141 54.815 54.840 0.192 0.000 0.980 56 L CB 0.007 42.178 42.059 0.187 0.000 1.299 56 L HN 0.156 nan 8.230 nan 0.000 0.535 57 Q N 1.157 121.113 119.800 0.259 0.000 2.443 57 Q HA -0.189 4.143 4.340 -0.014 0.000 0.337 57 Q C -0.153 175.998 176.000 0.252 0.000 1.401 57 Q CA 0.973 56.916 55.803 0.233 0.000 0.943 57 Q CB -1.652 27.209 28.738 0.206 0.000 1.177 57 Q HN 0.504 nan 8.270 nan 0.000 0.394 58 I N 1.116 121.849 120.570 0.273 0.000 2.471 58 I HA 0.039 4.201 4.170 -0.014 0.000 0.286 58 I C 1.325 177.654 176.117 0.354 0.000 1.079 58 I CA 0.031 61.480 61.300 0.248 0.000 1.398 58 I CB 0.462 38.586 38.000 0.207 0.000 1.403 58 I HN 0.150 nan 8.210 nan 0.000 0.530 59 N N 4.183 123.117 118.700 0.391 0.000 2.497 59 N HA -0.018 4.714 4.740 -0.014 0.000 0.271 59 N C 1.090 176.834 175.510 0.389 0.000 1.142 59 N CA -0.025 53.257 53.050 0.386 0.000 0.965 59 N CB 1.192 39.898 38.487 0.365 0.000 1.077 59 N HN 0.724 nan 8.380 nan 0.000 0.462 60 S N 3.534 119.425 115.700 0.317 0.000 2.481 60 S HA -0.113 4.349 4.470 -0.014 0.000 0.231 60 S C 1.719 176.339 174.600 0.034 0.000 0.996 60 S CA 0.442 58.764 58.200 0.203 0.000 0.942 60 S CB -0.024 63.331 63.200 0.258 0.000 0.768 60 S HN 0.710 nan 8.310 nan 0.000 0.520 61 R N -0.613 119.875 120.500 -0.021 0.000 2.189 61 R HA 0.007 4.338 4.340 -0.014 0.000 0.223 61 R C 1.065 177.004 176.300 -0.602 0.000 1.092 61 R CA 1.495 57.410 56.100 -0.308 0.000 0.989 61 R CB -0.063 30.020 30.300 -0.362 0.000 0.876 61 R HN 0.623 nan 8.270 nan 0.000 0.457 62 W N -2.564 118.534 121.300 -0.336 0.000 3.471 62 W HA 0.235 4.886 4.660 -0.015 0.000 0.230 62 W C 1.189 177.236 176.519 -0.786 0.000 1.105 62 W CA -0.631 56.274 57.345 -0.733 0.000 1.631 62 W CB -0.334 28.339 29.460 -1.312 0.000 0.848 62 W HN -0.023 nan 8.180 nan 0.000 0.766 63 W N 0.384 121.819 121.300 0.224 0.000 2.762 63 W HA 0.258 4.910 4.660 -0.013 0.000 0.265 63 W C 0.806 177.361 176.519 0.060 0.000 1.263 63 W CA 0.237 57.655 57.345 0.123 0.000 1.411 63 W CB -0.266 29.252 29.460 0.098 0.000 1.065 63 W HN -0.279 nan 8.180 nan 0.000 0.609 64 c N -0.961 117.749 118.600 0.184 0.000 3.241 64 c HA 0.650 5.212 4.570 -0.014 0.000 0.312 64 c C -0.703 173.383 174.090 -0.007 0.000 1.350 64 c CA -1.443 54.928 56.329 0.070 0.000 1.415 64 c CB 0.991 43.518 42.510 0.028 0.000 1.770 64 c HN 0.164 nan 8.230 nan 0.000 0.466 65 N N 0.729 119.401 118.700 -0.046 0.000 2.419 65 N HA 0.507 5.239 4.740 -0.014 0.000 0.277 65 N C 0.046 175.497 175.510 -0.098 0.000 1.006 65 N CA -0.080 52.935 53.050 -0.059 0.000 0.923 65 N CB 1.070 39.530 38.487 -0.045 0.000 1.140 65 N HN 0.850 nan 8.380 nan 0.000 0.488 66 D N 2.207 122.564 120.400 -0.073 0.000 2.469 66 D HA 0.185 4.817 4.640 -0.014 0.000 0.215 66 D C 1.014 177.306 176.300 -0.013 0.000 1.154 66 D CA 0.115 54.075 54.000 -0.068 0.000 0.832 66 D CB -0.381 40.409 40.800 -0.017 0.000 1.008 66 D HN 0.710 nan 8.370 nan 0.000 0.506 67 G N 2.161 110.950 108.800 -0.019 0.000 2.166 67 G HA2 -0.383 3.569 3.960 -0.014 0.000 0.260 67 G HA3 -0.383 3.569 3.960 -0.014 0.000 0.260 67 G C 0.800 175.699 174.900 -0.001 0.000 0.986 67 G CA 0.644 45.737 45.100 -0.012 0.000 0.683 67 G HN 0.681 nan 8.290 nan 0.000 0.527 68 R N -1.552 118.953 120.500 0.009 0.000 2.544 68 R HA 0.350 4.682 4.340 -0.014 0.000 0.426 68 R C -0.307 175.997 176.300 0.006 0.000 0.943 68 R CA 0.262 56.369 56.100 0.012 0.000 1.162 68 R CB -0.075 30.243 30.300 0.030 0.000 1.588 68 R HN 0.151 nan 8.270 nan 0.000 0.563 69 T N 2.882 117.431 114.554 -0.009 0.000 3.250 69 T HA 0.348 4.689 4.350 -0.014 0.000 0.391 69 T C -2.638 172.025 174.700 -0.062 0.000 1.502 69 T CA -1.479 60.602 62.100 -0.030 0.000 1.320 69 T CB 1.475 70.327 68.868 -0.026 0.000 1.102 69 T HN 0.022 nan 8.240 nan 0.000 0.610 70 P HA 0.243 nan 4.420 nan 0.000 0.264 70 P C 1.093 178.334 177.300 -0.098 0.000 1.183 70 P CA 0.790 63.850 63.100 -0.067 0.000 0.763 70 P CB 0.298 31.967 31.700 -0.051 0.000 0.807 71 G N 1.775 110.513 108.800 -0.104 0.000 2.179 71 G HA2 -0.221 3.731 3.960 -0.014 0.000 0.257 71 G HA3 -0.221 3.731 3.960 -0.014 0.000 0.257 71 G C 0.319 175.098 174.900 -0.201 0.000 1.010 71 G CA 0.321 45.341 45.100 -0.133 0.000 0.736 71 G HN 0.786 nan 8.290 nan 0.000 0.513 72 S N -1.138 114.440 115.700 -0.203 0.000 2.713 72 S HA 0.849 5.311 4.470 -0.014 0.000 0.283 72 S C 0.455 174.900 174.600 -0.258 0.000 1.161 72 S CA -0.758 57.267 58.200 -0.292 0.000 0.999 72 S CB 1.880 64.938 63.200 -0.236 0.000 1.039 72 S HN 0.570 nan 8.310 nan 0.000 0.548 73 R N 0.338 120.642 120.500 -0.325 0.000 2.691 73 R HA 0.490 4.822 4.340 -0.014 0.000 0.259 73 R C -0.638 175.573 176.300 -0.149 0.000 1.048 73 R CA -0.789 55.180 56.100 -0.218 0.000 1.086 73 R CB 0.334 30.498 30.300 -0.227 0.000 1.166 73 R HN 0.724 nan 8.270 nan 0.000 0.526 74 N N 1.259 119.911 118.700 -0.080 0.000 2.703 74 N HA 0.129 4.861 4.740 -0.014 0.000 0.283 74 N C 0.292 175.821 175.510 0.033 0.000 1.851 74 N CA -0.044 52.996 53.050 -0.017 0.000 0.826 74 N CB 0.264 38.741 38.487 -0.015 0.000 1.239 74 N HN 0.599 nan 8.380 nan 0.000 0.495 75 L N -0.789 120.456 121.223 0.036 0.000 2.187 75 L HA -0.134 4.198 4.340 -0.014 0.000 0.213 75 L C 1.364 178.375 176.870 0.235 0.000 1.100 75 L CA 0.993 55.908 54.840 0.125 0.000 0.765 75 L CB -0.271 41.821 42.059 0.056 0.000 0.904 75 L HN 0.439 nan 8.230 nan 0.000 0.437 76 c N -0.333 118.432 118.600 0.273 0.000 2.697 76 c HA 0.138 4.700 4.570 -0.014 0.000 0.267 76 c C 0.951 175.107 174.090 0.110 0.000 1.278 76 c CA -0.738 55.713 56.329 0.203 0.000 1.708 76 c CB -1.450 41.188 42.510 0.214 0.000 1.860 76 c HN 0.575 nan 8.230 nan 0.000 0.589 77 N N 1.922 120.675 118.700 0.087 0.000 2.688 77 N HA -0.181 4.551 4.740 -0.014 0.000 0.258 77 N C -0.635 174.893 175.510 0.031 0.000 1.016 77 N CA 1.536 54.614 53.050 0.046 0.000 0.747 77 N CB -1.191 37.319 38.487 0.039 0.000 0.895 77 N HN 0.775 nan 8.380 nan 0.000 0.543 78 I N -4.638 115.948 120.570 0.026 0.000 3.004 78 I HA 0.630 4.792 4.170 -0.014 0.000 0.305 78 I C -3.006 173.098 176.117 -0.022 0.000 1.312 78 I CA -2.438 58.865 61.300 0.005 0.000 0.992 78 I CB 2.632 40.639 38.000 0.011 0.000 1.282 78 I HN -0.308 nan 8.210 nan 0.000 0.449 79 P HA 0.273 nan 4.420 nan 0.000 0.279 79 P C 0.239 177.455 177.300 -0.140 0.000 1.239 79 P CA -0.396 62.655 63.100 -0.082 0.000 0.789 79 P CB 0.977 32.639 31.700 -0.063 0.000 0.933 80 c N 0.896 119.331 118.600 -0.275 0.000 2.419 80 c HA -0.137 4.425 4.570 -0.014 0.000 0.281 80 c C 2.684 176.530 174.090 -0.407 0.000 1.336 80 c CA 1.775 57.787 56.329 -0.528 0.000 1.770 80 c CB -1.789 39.932 42.510 -1.315 0.000 1.929 80 c HN 0.688 nan 8.230 nan 0.000 0.509 81 S N 1.907 117.457 115.700 -0.251 0.000 2.419 81 S HA -0.118 4.343 4.470 -0.014 0.000 0.235 81 S C 1.892 176.479 174.600 -0.023 0.000 1.019 81 S CA 1.331 59.483 58.200 -0.079 0.000 0.982 81 S CB -0.485 62.693 63.200 -0.036 0.000 0.789 81 S HN 0.650 nan 8.310 nan 0.000 0.490 82 A N 1.657 124.453 122.820 -0.039 0.000 2.070 82 A HA 0.224 4.536 4.320 -0.014 0.000 0.220 82 A C 2.112 179.706 177.584 0.018 0.000 1.159 82 A CA 1.014 53.046 52.037 -0.007 0.000 0.656 82 A CB -0.701 18.291 19.000 -0.014 0.000 0.800 82 A HN 0.593 nan 8.150 nan 0.000 0.453 83 L N -0.714 120.524 121.223 0.026 0.000 2.599 83 L HA 0.080 4.411 4.340 -0.014 0.000 0.230 83 L C 1.477 178.414 176.870 0.111 0.000 1.141 83 L CA 0.145 55.030 54.840 0.074 0.000 0.877 83 L CB -0.168 41.959 42.059 0.113 0.000 1.009 83 L HN 0.360 nan 8.230 nan 0.000 0.447 84 L N -1.561 119.726 121.223 0.106 0.000 2.585 84 L HA 0.120 4.451 4.340 -0.014 0.000 0.226 84 L C 1.440 178.368 176.870 0.097 0.000 1.113 84 L CA -0.151 54.762 54.840 0.123 0.000 0.876 84 L CB 0.082 42.223 42.059 0.137 0.000 1.072 84 L HN 0.116 nan 8.230 nan 0.000 0.468 85 S N 0.225 115.971 115.700 0.077 0.000 2.566 85 S HA -0.051 4.411 4.470 -0.014 0.000 0.280 85 S C 1.564 176.218 174.600 0.090 0.000 1.343 85 S CA 0.245 58.485 58.200 0.066 0.000 1.036 85 S CB 1.019 64.247 63.200 0.047 0.000 0.866 85 S HN 0.402 nan 8.310 nan 0.000 0.526 86 S N 1.709 117.451 115.700 0.070 0.000 2.453 86 S HA -0.056 4.406 4.470 -0.014 0.000 0.231 86 S C 0.418 175.095 174.600 0.127 0.000 1.005 86 S CA 0.643 58.889 58.200 0.077 0.000 0.949 86 S CB -0.431 62.768 63.200 -0.002 0.000 0.774 86 S HN 0.827 nan 8.310 nan 0.000 0.510 87 D N 1.931 122.383 120.400 0.088 0.000 2.316 87 D HA 0.201 4.832 4.640 -0.014 0.000 0.245 87 D C 0.957 177.303 176.300 0.076 0.000 1.171 87 D CA -0.706 53.344 54.000 0.083 0.000 0.856 87 D CB 0.595 41.417 40.800 0.038 0.000 1.090 87 D HN 0.445 nan 8.370 nan 0.000 0.476 88 I N 0.797 121.413 120.570 0.077 0.000 3.646 88 I HA 0.016 4.178 4.170 -0.014 0.000 0.301 88 I C 1.088 177.174 176.117 -0.052 0.000 1.276 88 I CA -0.221 61.078 61.300 -0.001 0.000 1.254 88 I CB -0.301 37.643 38.000 -0.094 0.000 1.020 88 I HN 0.130 nan 8.210 nan 0.000 0.473 89 T N 2.023 116.553 114.554 -0.040 0.000 2.653 89 T HA -0.266 4.075 4.350 -0.014 0.000 0.268 89 T C 2.180 176.839 174.700 -0.068 0.000 1.035 89 T CA 2.197 64.258 62.100 -0.065 0.000 1.154 89 T CB -0.344 68.497 68.868 -0.044 0.000 0.862 89 T HN 0.657 nan 8.240 nan 0.000 0.441 90 A N 1.223 124.020 122.820 -0.037 0.000 1.908 90 A HA -0.130 4.181 4.320 -0.014 0.000 0.218 90 A C 2.640 180.203 177.584 -0.036 0.000 1.181 90 A CA 2.138 54.158 52.037 -0.028 0.000 0.627 90 A CB -0.910 18.087 19.000 -0.005 0.000 0.818 90 A HN 0.459 nan 8.150 nan 0.000 0.445 91 S N -0.674 115.005 115.700 -0.035 0.000 2.368 91 S HA -0.101 4.361 4.470 -0.014 0.000 0.224 91 S C 1.897 176.434 174.600 -0.106 0.000 1.029 91 S CA 1.311 59.490 58.200 -0.034 0.000 0.988 91 S CB -0.389 62.799 63.200 -0.020 0.000 0.838 91 S HN 0.343 nan 8.310 nan 0.000 0.462 92 V N 2.698 122.511 119.914 -0.168 0.000 2.295 92 V HA -0.213 3.899 4.120 -0.014 0.000 0.246 92 V C 1.871 177.797 176.094 -0.280 0.000 1.049 92 V CA 1.777 63.909 62.300 -0.280 0.000 1.024 92 V CB -0.929 30.720 31.823 -0.289 0.000 0.648 92 V HN 0.507 nan 8.190 nan 0.000 0.447 93 N N -0.949 117.635 118.700 -0.193 0.000 2.166 93 N HA -0.220 4.512 4.740 -0.014 0.000 0.186 93 N C 1.898 177.325 175.510 -0.139 0.000 1.019 93 N CA 1.533 54.482 53.050 -0.168 0.000 0.856 93 N CB -0.283 38.143 38.487 -0.101 0.000 0.993 93 N HN 0.527 nan 8.380 nan 0.000 0.426 94 c N 0.776 119.316 118.600 -0.099 0.000 2.457 94 c HA 0.170 4.732 4.570 -0.014 0.000 0.278 94 c C 2.868 176.866 174.090 -0.153 0.000 1.309 94 c CA 0.710 56.993 56.329 -0.077 0.000 1.735 94 c CB -1.146 41.356 42.510 -0.014 0.000 1.992 94 c HN 0.464 nan 8.230 nan 0.000 0.493 95 A N 0.562 123.312 122.820 -0.117 0.000 1.940 95 A HA -0.209 4.103 4.320 -0.014 0.000 0.219 95 A C 2.206 179.750 177.584 -0.066 0.000 1.176 95 A CA 1.914 53.953 52.037 0.004 0.000 0.631 95 A CB -0.615 18.362 19.000 -0.038 0.000 0.814 95 A HN 0.766 nan 8.150 nan 0.000 0.446 96 K N -0.210 120.031 120.400 -0.266 0.000 2.103 96 K HA -0.156 4.155 4.320 -0.014 0.000 0.207 96 K C 2.032 178.620 176.600 -0.020 0.000 1.048 96 K CA 1.664 57.757 56.287 -0.323 0.000 0.930 96 K CB -0.165 31.974 32.500 -0.603 0.000 0.716 96 K HN 0.472 nan 8.250 nan 0.000 0.444 97 K N 0.597 120.956 120.400 -0.070 0.000 2.062 97 K HA -0.050 4.262 4.320 -0.014 0.000 0.205 97 K C 2.160 178.683 176.600 -0.128 0.000 1.051 97 K CA 1.036 57.314 56.287 -0.015 0.000 0.941 97 K CB -0.114 32.406 32.500 0.033 0.000 0.719 97 K HN 0.114 nan 8.250 nan 0.000 0.440 98 I N 0.675 120.985 120.570 -0.433 0.000 2.142 98 I HA -0.259 3.902 4.170 -0.014 0.000 0.240 98 I C 2.380 178.349 176.117 -0.246 0.000 1.078 98 I CA 1.013 61.861 61.300 -0.754 0.000 1.343 98 I CB -0.363 36.970 38.000 -1.113 0.000 1.046 98 I HN -0.041 nan 8.210 nan 0.000 0.405 99 V N 0.117 120.050 119.914 0.031 0.000 2.867 99 V HA -0.213 3.899 4.120 -0.014 0.000 0.260 99 V C 2.169 178.355 176.094 0.153 0.000 1.099 99 V CA 2.095 64.492 62.300 0.161 0.000 1.122 99 V CB -0.141 31.915 31.823 0.389 0.000 0.708 99 V HN 0.379 nan 8.190 nan 0.000 0.490 100 S N -0.777 115.012 115.700 0.149 0.000 2.558 100 S HA -0.027 4.434 4.470 -0.014 0.000 0.217 100 S C 1.341 175.996 174.600 0.090 0.000 0.975 100 S CA 0.626 58.905 58.200 0.133 0.000 0.912 100 S CB -0.111 63.185 63.200 0.161 0.000 0.776 100 S HN 0.684 nan 8.310 nan 0.000 0.526 101 D N 0.755 121.200 120.400 0.075 0.000 2.378 101 D HA 0.151 4.783 4.640 -0.014 0.000 0.227 101 D C 1.431 177.757 176.300 0.044 0.000 1.012 101 D CA 0.967 55.020 54.000 0.088 0.000 0.905 101 D CB -0.141 40.766 40.800 0.179 0.000 0.895 101 D HN 0.455 nan 8.370 nan 0.000 0.532 102 G N -0.098 108.724 108.800 0.037 0.000 2.541 102 G HA2 -0.244 3.708 3.960 -0.014 0.000 0.201 102 G HA3 -0.244 3.708 3.960 -0.014 0.000 0.201 102 G C 1.066 175.981 174.900 0.025 0.000 1.026 102 G CA -0.053 45.063 45.100 0.026 0.000 0.687 102 G HN 0.238 nan 8.290 nan 0.000 0.492 103 N N 2.020 120.724 118.700 0.006 0.000 2.280 103 N HA 0.377 5.109 4.740 -0.014 0.000 0.192 103 N C 1.606 177.135 175.510 0.031 0.000 1.109 103 N CA 1.589 54.646 53.050 0.013 0.000 0.855 103 N CB 0.562 39.034 38.487 -0.025 0.000 0.974 103 N HN 1.377 nan 8.380 nan 0.000 0.482 104 G N 1.858 110.681 108.800 0.037 0.000 2.582 104 G HA2 -0.356 3.596 3.960 -0.014 0.000 0.288 104 G HA3 -0.356 3.596 3.960 -0.014 0.000 0.288 104 G C 0.825 175.617 174.900 -0.180 0.000 1.247 104 G CA 0.363 45.486 45.100 0.037 0.000 0.972 104 G HN 0.244 nan 8.290 nan 0.000 0.557 105 M N 1.538 120.784 119.600 -0.591 0.000 2.686 105 M HA 0.016 4.488 4.480 -0.014 0.000 0.246 105 M C 2.008 178.184 176.300 -0.207 0.000 1.096 105 M CA 0.574 55.363 55.300 -0.851 0.000 1.076 105 M CB -0.399 30.715 32.600 -2.476 0.000 1.504 105 M HN 0.477 nan 8.290 nan 0.000 0.524 106 N N 0.991 119.727 118.700 0.059 0.000 2.519 106 N HA -0.073 4.659 4.740 -0.014 0.000 0.186 106 N C 1.562 177.139 175.510 0.112 0.000 1.062 106 N CA 0.989 54.202 53.050 0.270 0.000 0.910 106 N CB -0.016 38.599 38.487 0.213 0.000 0.958 106 N HN 0.347 nan 8.380 nan 0.000 0.445 107 A N 0.077 122.859 122.820 -0.063 0.000 2.067 107 A HA -0.092 4.220 4.320 -0.014 0.000 0.219 107 A C 0.624 178.005 177.584 -0.337 0.000 1.158 107 A CA 0.438 52.301 52.037 -0.289 0.000 0.661 107 A CB -0.164 18.475 19.000 -0.602 0.000 0.801 107 A HN 0.276 nan 8.150 nan 0.000 0.452 108 W N -0.176 121.117 121.300 -0.013 0.000 2.283 108 W HA 0.347 4.999 4.660 -0.014 0.000 0.317 108 W C 1.093 177.684 176.519 0.121 0.000 1.042 108 W CA -0.800 56.569 57.345 0.040 0.000 1.348 108 W CB 1.172 30.632 29.460 -0.000 0.000 1.216 108 W HN 0.033 nan 8.180 nan 0.000 0.404 109 V N 5.011 125.064 119.914 0.231 0.000 2.332 109 V HA -0.319 3.793 4.120 -0.014 0.000 0.248 109 V C 2.036 178.228 176.094 0.163 0.000 1.055 109 V CA 3.075 65.473 62.300 0.165 0.000 1.038 109 V CB -0.373 31.509 31.823 0.099 0.000 0.651 109 V HN 0.608 nan 8.190 nan 0.000 0.450 110 A N -1.284 121.652 122.820 0.193 0.000 1.933 110 A HA -0.260 4.052 4.320 -0.014 0.000 0.218 110 A C 1.927 179.600 177.584 0.149 0.000 1.175 110 A CA 1.907 54.028 52.037 0.140 0.000 0.628 110 A CB -1.037 18.073 19.000 0.184 0.000 0.814 110 A HN 0.881 nan 8.150 nan 0.000 0.444 111 W N 0.560 121.902 121.300 0.071 0.000 2.354 111 W HA -0.164 4.487 4.660 -0.014 0.000 0.315 111 W C 2.392 178.918 176.519 0.012 0.000 1.206 111 W CA 1.985 59.332 57.345 0.004 0.000 1.290 111 W CB -0.300 29.120 29.460 -0.066 0.000 1.152 111 W HN 0.280 nan 8.180 nan 0.000 0.489 112 R N 0.178 120.758 120.500 0.133 0.000 2.103 112 R HA -0.210 4.121 4.340 -0.014 0.000 0.242 112 R C 1.726 177.903 176.300 -0.205 0.000 1.142 112 R CA 2.049 58.099 56.100 -0.083 0.000 0.960 112 R CB -0.539 29.842 30.300 0.136 0.000 0.858 112 R HN 0.187 nan 8.270 nan 0.000 0.439 113 N N -0.322 118.306 118.700 -0.121 0.000 2.424 113 N HA -0.006 4.726 4.740 -0.014 0.000 0.178 113 N C 0.747 176.140 175.510 -0.196 0.000 1.060 113 N CA 0.792 53.758 53.050 -0.139 0.000 0.901 113 N CB 0.396 38.829 38.487 -0.090 0.000 0.979 113 N HN 0.284 nan 8.380 nan 0.000 0.451 114 R N -1.685 118.677 120.500 -0.229 0.000 2.544 114 R HA 0.337 4.669 4.340 -0.014 0.000 0.303 114 R C 0.708 176.926 176.300 -0.137 0.000 0.939 114 R CA 0.016 55.959 56.100 -0.262 0.000 1.102 114 R CB 0.501 30.463 30.300 -0.563 0.000 1.440 114 R HN 0.103 nan 8.270 nan 0.000 0.532 115 c N 0.333 118.771 118.600 -0.270 0.000 2.683 115 c HA 0.191 4.753 4.570 -0.014 0.000 0.491 115 c C 0.940 174.737 174.090 -0.489 0.000 1.342 115 c CA -0.459 55.710 56.329 -0.266 0.000 2.476 115 c CB 0.180 42.522 42.510 -0.280 0.000 3.150 115 c HN 0.254 nan 8.230 nan 0.000 0.551 116 K N 1.480 121.272 120.400 -1.014 0.000 2.491 116 K HA 0.297 4.609 4.320 -0.014 0.000 0.279 116 K C 1.103 177.481 176.600 -0.369 0.000 1.026 116 K CA 1.309 57.033 56.287 -0.938 0.000 1.070 116 K CB -0.220 31.567 32.500 -1.187 0.000 0.887 116 K HN 0.673 nan 8.250 nan 0.000 0.481 117 G N 2.617 111.308 108.800 -0.183 0.000 2.148 117 G HA2 -0.284 3.667 3.960 -0.014 0.000 0.254 117 G HA3 -0.284 3.667 3.960 -0.014 0.000 0.254 117 G C 0.099 174.973 174.900 -0.043 0.000 0.981 117 G CA 0.703 45.755 45.100 -0.081 0.000 0.670 117 G HN 0.854 nan 8.290 nan 0.000 0.528 118 T N -2.963 111.577 114.554 -0.023 0.000 2.938 118 T HA 0.578 4.920 4.350 -0.014 0.000 0.285 118 T C -0.270 174.474 174.700 0.073 0.000 1.028 118 T CA 0.061 62.178 62.100 0.030 0.000 1.005 118 T CB 2.274 71.181 68.868 0.065 0.000 1.157 118 T HN 0.119 nan 8.240 nan 0.000 0.550 119 D N 0.834 121.282 120.400 0.079 0.000 2.435 119 D HA 0.255 4.887 4.640 -0.014 0.000 0.230 119 D C 1.547 177.940 176.300 0.156 0.000 1.215 119 D CA -0.416 53.636 54.000 0.087 0.000 0.947 119 D CB 0.124 40.950 40.800 0.043 0.000 1.048 119 D HN 0.524 nan 8.370 nan 0.000 0.512 120 V N 1.730 121.777 119.914 0.221 0.000 3.141 120 V HA -0.154 3.958 4.120 -0.014 0.000 0.265 120 V C 2.049 178.344 176.094 0.335 0.000 1.126 120 V CA 0.780 63.310 62.300 0.384 0.000 1.141 120 V CB -0.368 31.645 31.823 0.317 0.000 0.743 120 V HN 0.556 nan 8.190 nan 0.000 0.492 121 Q N 1.681 121.593 119.800 0.187 0.000 2.181 121 Q HA -0.212 4.119 4.340 -0.014 0.000 0.205 121 Q C 2.171 178.232 176.000 0.101 0.000 0.980 121 Q CA 2.320 58.204 55.803 0.135 0.000 0.862 121 Q CB -0.363 28.425 28.738 0.083 0.000 0.905 121 Q HN 0.724 nan 8.270 nan 0.000 0.429 122 A N -0.336 122.504 122.820 0.033 0.000 2.076 122 A HA -0.173 4.139 4.320 -0.014 0.000 0.220 122 A C 1.551 179.046 177.584 -0.149 0.000 1.160 122 A CA 1.110 53.084 52.037 -0.106 0.000 0.653 122 A CB -1.162 17.700 19.000 -0.230 0.000 0.801 122 A HN 0.583 nan 8.150 nan 0.000 0.455 123 W N 0.074 121.404 121.300 0.050 0.000 2.611 123 W HA 0.077 4.728 4.660 -0.016 0.000 0.251 123 W C 1.546 178.089 176.519 0.039 0.000 1.265 123 W CA 0.871 58.248 57.345 0.052 0.000 1.295 123 W CB -0.122 29.375 29.460 0.062 0.000 1.129 123 W HN 0.502 nan 8.180 nan 0.000 0.630 124 I N -0.452 120.237 120.570 0.198 0.000 4.009 124 I HA 0.316 4.478 4.170 -0.014 0.000 0.331 124 I C 0.908 177.064 176.117 0.066 0.000 1.462 124 I CA -0.700 60.674 61.300 0.125 0.000 1.117 124 I CB -0.578 37.491 38.000 0.114 0.000 1.091 124 I HN -0.227 nan 8.210 nan 0.000 0.410 125 R N 1.606 122.130 120.500 0.039 0.000 2.585 125 R HA 0.327 4.659 4.340 -0.014 0.000 0.275 125 R C 0.946 177.253 176.300 0.011 0.000 1.018 125 R CA 0.758 56.864 56.100 0.010 0.000 1.072 125 R CB 0.100 30.386 30.300 -0.024 0.000 0.953 125 R HN 0.403 nan 8.270 nan 0.000 0.419 126 G N 1.741 110.547 108.800 0.009 0.000 2.212 126 G HA2 -0.335 3.616 3.960 -0.014 0.000 0.266 126 G HA3 -0.335 3.616 3.960 -0.014 0.000 0.266 126 G C 0.050 174.958 174.900 0.014 0.000 0.978 126 G CA 0.260 45.365 45.100 0.009 0.000 0.632 126 G HN 0.754 nan 8.290 nan 0.000 0.537 127 c N 0.701 119.312 118.600 0.020 0.000 2.452 127 c HA 0.681 5.243 4.570 -0.014 0.000 0.379 127 c C 0.962 175.061 174.090 0.014 0.000 1.275 127 c CA -0.861 55.479 56.329 0.018 0.000 2.056 127 c CB 0.932 43.456 42.510 0.023 0.000 2.506 127 c HN 0.567 nan 8.230 nan 0.000 0.560 128 R N 2.993 123.499 120.500 0.010 0.000 2.248 128 R HA 0.552 4.884 4.340 -0.014 0.000 0.337 128 R C -0.657 175.647 176.300 0.007 0.000 1.106 128 R CA 0.244 56.349 56.100 0.008 0.000 0.959 128 R CB -0.490 29.814 30.300 0.006 0.000 1.075 128 R HN 0.745 nan 8.270 nan 0.000 0.480 129 L N 0.000 121.228 121.223 0.009 0.000 2.949 129 L HA 0.000 4.332 4.340 -0.014 0.000 0.249 129 L CA 0.000 54.844 54.840 0.006 0.000 0.813 129 L CB 0.000 42.066 42.059 0.012 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502