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 2iff_1_Y DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGKTP 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 0.000 176.628 176.600 0.046 0.000 0.988 1 K CA 0.000 56.284 56.287 -0.006 0.000 0.838 1 K CB 0.000 32.449 32.500 -0.086 0.000 1.064 2 V N 6.061 125.989 119.914 0.024 0.000 2.333 2 V HA 0.261 4.381 4.120 -0.000 0.000 0.274 2 V C 1.099 177.247 176.094 0.088 0.000 1.028 2 V CA -0.369 62.005 62.300 0.124 0.000 0.851 2 V CB 0.600 32.483 31.823 0.102 0.000 1.000 2 V HN 0.767 nan 8.190 nan 0.000 0.456 3 F N 3.151 123.141 119.950 0.067 0.000 2.134 3 F HA 0.179 4.705 4.527 -0.000 0.000 0.299 3 F C 1.688 177.402 175.800 -0.142 0.000 1.097 3 F CA 1.850 59.820 58.000 -0.050 0.000 1.264 3 F CB -0.132 38.800 39.000 -0.114 0.000 1.001 3 F HN 0.757 nan 8.300 nan 0.000 0.479 4 G N 0.086 108.880 108.800 -0.011 0.000 3.399 4 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.685 4 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.685 4 G C 0.434 175.123 174.900 -0.351 0.000 0.952 4 G CA 0.030 45.069 45.100 -0.102 0.000 0.793 4 G HN 0.411 nan 8.290 nan 0.000 0.492 5 R N 1.202 121.448 120.500 -0.423 0.000 2.171 5 R HA -0.224 4.116 4.340 -0.000 0.000 0.232 5 R C 2.772 178.962 176.300 -0.182 0.000 1.116 5 R CA 3.047 58.905 56.100 -0.403 0.000 0.901 5 R CB -0.857 29.481 30.300 0.064 0.000 0.850 5 R HN 0.872 nan 8.270 nan 0.000 0.431 6 c N 0.627 119.200 118.600 -0.045 0.000 2.409 6 c HA -0.037 4.533 4.570 -0.000 0.000 0.288 6 c C 2.480 176.563 174.090 -0.011 0.000 1.395 6 c CA 0.758 57.081 56.329 -0.010 0.000 1.792 6 c CB -1.150 41.369 42.510 0.014 0.000 1.847 6 c HN 0.671 nan 8.230 nan 0.000 0.534 7 E N 0.705 120.900 120.200 -0.009 0.000 2.076 7 E HA -0.165 4.185 4.350 -0.000 0.000 0.190 7 E C 2.081 178.742 176.600 0.101 0.000 0.979 7 E CA 0.733 57.170 56.400 0.062 0.000 0.807 7 E CB -0.124 29.628 29.700 0.085 0.000 0.761 7 E HN 0.499 nan 8.360 nan 0.000 0.454 8 L N 1.101 122.333 121.223 0.015 0.000 2.027 8 L HA -0.053 4.287 4.340 -0.000 0.000 0.206 8 L C 2.321 179.097 176.870 -0.158 0.000 1.074 8 L CA 2.156 56.873 54.840 -0.205 0.000 0.745 8 L CB -0.774 41.013 42.059 -0.454 0.000 0.898 8 L HN 0.169 nan 8.230 nan 0.000 0.433 9 A N -0.409 122.352 122.820 -0.098 0.000 1.917 9 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 9 A C 2.450 180.028 177.584 -0.009 0.000 1.182 9 A CA 2.156 54.178 52.037 -0.025 0.000 0.633 9 A CB -1.225 17.789 19.000 0.022 0.000 0.819 9 A HN 0.603 nan 8.150 nan 0.000 0.448 10 A N -0.254 122.566 122.820 0.000 0.000 1.858 10 A HA 0.174 4.494 4.320 -0.000 0.000 0.216 10 A C 2.549 180.142 177.584 0.014 0.000 1.190 10 A CA 2.171 54.215 52.037 0.013 0.000 0.617 10 A CB -1.149 17.866 19.000 0.025 0.000 0.827 10 A HN 1.149 nan 8.150 nan 0.000 0.443 11 A N -0.618 122.213 122.820 0.019 0.000 1.940 11 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 11 A C 2.275 179.887 177.584 0.047 0.000 1.176 11 A CA 1.933 54.000 52.037 0.050 0.000 0.631 11 A CB -0.547 18.462 19.000 0.014 0.000 0.814 11 A HN 0.553 nan 8.150 nan 0.000 0.446 12 M N -1.182 118.375 119.600 -0.071 0.000 2.200 12 M HA -0.089 4.391 4.480 -0.000 0.000 0.265 12 M C 2.292 178.544 176.300 -0.079 0.000 1.066 12 M CA 1.703 56.928 55.300 -0.126 0.000 1.127 12 M CB -0.291 32.209 32.600 -0.166 0.000 1.379 12 M HN 0.465 nan 8.290 nan 0.000 0.420 13 K N 0.746 121.126 120.400 -0.034 0.000 2.026 13 K HA -0.205 4.115 4.320 -0.000 0.000 0.208 13 K C 2.232 178.816 176.600 -0.028 0.000 1.048 13 K CA 1.362 57.638 56.287 -0.018 0.000 0.929 13 K CB -0.182 32.322 32.500 0.007 0.000 0.713 13 K HN 0.161 nan 8.250 nan 0.000 0.439 14 R N 0.322 120.807 120.500 -0.025 0.000 2.091 14 R HA -0.170 4.170 4.340 -0.000 0.000 0.238 14 R C 0.953 177.166 176.300 -0.146 0.000 1.136 14 R CA 1.913 57.967 56.100 -0.077 0.000 0.959 14 R CB -0.425 29.825 30.300 -0.083 0.000 0.856 14 R HN 0.392 nan 8.270 nan 0.000 0.437 15 H N -0.943 118.052 119.070 -0.126 0.000 2.612 15 H HA 0.157 4.713 4.556 -0.000 0.000 0.285 15 H C 0.864 176.068 175.328 -0.206 0.000 1.066 15 H CA 0.754 56.702 56.048 -0.166 0.000 1.180 15 H CB 0.020 29.657 29.762 -0.209 0.000 1.312 15 H HN 0.652 nan 8.280 nan 0.000 0.606 16 G N 0.293 109.044 108.800 -0.082 0.000 2.153 16 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.252 16 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.252 16 G C 0.945 175.781 174.900 -0.107 0.000 0.994 16 G CA 0.459 45.520 45.100 -0.065 0.000 0.698 16 G HN 0.501 nan 8.290 nan 0.000 0.521 17 L N -0.016 121.065 121.223 -0.236 0.000 2.599 17 L HA 0.167 4.507 4.340 -0.000 0.000 0.230 17 L C 1.088 177.894 176.870 -0.107 0.000 1.141 17 L CA 0.120 54.697 54.840 -0.437 0.000 0.877 17 L CB 0.060 41.590 42.059 -0.881 0.000 1.009 17 L HN 0.184 nan 8.230 nan 0.000 0.447 18 D N 0.924 121.338 120.400 0.023 0.000 2.339 18 D HA -0.006 4.634 4.640 -0.000 0.000 0.256 18 D C 0.432 176.835 176.300 0.172 0.000 1.214 18 D CA 0.222 54.298 54.000 0.127 0.000 0.877 18 D CB 0.360 41.212 40.800 0.085 0.000 1.111 18 D HN -0.030 nan 8.370 nan 0.000 0.478 19 N N 2.494 121.343 118.700 0.248 0.000 2.741 19 N HA -0.303 4.437 4.740 -0.000 0.000 0.250 19 N C -0.839 174.811 175.510 0.234 0.000 1.115 19 N CA 0.372 53.551 53.050 0.214 0.000 0.724 19 N CB -1.943 36.612 38.487 0.115 0.000 1.090 19 N HN 0.507 nan 8.380 nan 0.000 0.558 20 Y N 1.245 121.674 120.300 0.214 0.000 2.537 20 Y HA 0.218 4.768 4.550 -0.000 0.000 0.339 20 Y C 1.574 177.671 175.900 0.328 0.000 1.066 20 Y CA 0.919 59.123 58.100 0.174 0.000 1.357 20 Y CB 0.301 38.785 38.460 0.040 0.000 1.175 20 Y HN 0.215 nan 8.280 nan 0.000 0.525 21 R N 3.106 123.405 120.500 -0.334 0.000 1.238 21 R HA -0.218 4.122 4.340 -0.000 0.000 0.031 21 R C 0.611 176.877 176.300 -0.056 0.000 0.958 21 R CA 1.994 57.979 56.100 -0.192 0.000 1.983 21 R CB -1.789 28.552 30.300 0.068 0.000 0.178 21 R HN 1.275 nan 8.270 nan 0.000 0.730 22 G N -2.590 106.225 108.800 0.024 0.000 4.445 22 G HA2 0.219 4.179 3.960 -0.000 0.000 0.228 22 G HA3 0.219 4.179 3.960 -0.000 0.000 0.228 22 G C -1.231 173.535 174.900 -0.223 0.000 2.381 22 G CA -0.277 44.761 45.100 -0.102 0.000 0.984 22 G HN 0.105 nan 8.290 nan 0.000 0.427 23 Y N 1.980 122.376 120.300 0.160 0.000 2.331 23 Y HA 0.586 5.136 4.550 0.000 0.000 0.334 23 Y C 0.827 176.887 175.900 0.267 0.000 0.960 23 Y CA -0.820 57.372 58.100 0.153 0.000 1.130 23 Y CB 1.952 40.435 38.460 0.039 0.000 1.164 23 Y HN 0.279 nan 8.280 nan 0.000 0.458 24 S N 2.442 118.335 115.700 0.321 0.000 2.632 24 S HA 0.243 4.713 4.470 -0.000 0.000 0.267 24 S C 1.241 176.068 174.600 0.379 0.000 1.276 24 S CA -0.843 57.533 58.200 0.293 0.000 0.998 24 S CB 0.961 64.275 63.200 0.191 0.000 0.953 24 S HN 0.860 nan 8.310 nan 0.000 0.547 25 L N 1.294 122.717 121.223 0.333 0.000 2.064 25 L HA -0.208 4.132 4.340 -0.000 0.000 0.216 25 L C 2.691 179.754 176.870 0.322 0.000 1.077 25 L CA 1.993 57.035 54.840 0.336 0.000 0.766 25 L CB -1.302 40.876 42.059 0.198 0.000 0.890 25 L HN 1.059 nan 8.230 nan 0.000 0.435 26 G N -0.768 108.197 108.800 0.275 0.000 2.469 26 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.220 26 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.220 26 G C 1.201 176.246 174.900 0.242 0.000 1.136 26 G CA 1.314 46.595 45.100 0.301 0.000 0.759 26 G HN 0.483 nan 8.290 nan 0.000 0.562 27 N N -0.149 118.668 118.700 0.194 0.000 2.084 27 N HA -0.109 4.631 4.740 -0.000 0.000 0.190 27 N C 1.861 177.310 175.510 -0.103 0.000 1.030 27 N CA 1.493 54.607 53.050 0.107 0.000 0.849 27 N CB -0.263 38.274 38.487 0.083 0.000 1.012 27 N HN 0.624 nan 8.380 nan 0.000 0.423 28 W N 0.397 121.693 121.300 -0.006 0.000 2.381 28 W HA -0.005 4.655 4.660 -0.000 0.000 0.301 28 W C 2.055 178.491 176.519 -0.138 0.000 1.205 28 W CA 0.225 57.473 57.345 -0.163 0.000 1.285 28 W CB -0.687 28.674 29.460 -0.163 0.000 1.133 28 W HN -0.152 nan 8.180 nan 0.000 0.521 29 V N -0.539 119.467 119.914 0.153 0.000 2.515 29 V HA -0.309 3.811 4.120 -0.000 0.000 0.250 29 V C 2.145 178.160 176.094 -0.132 0.000 1.058 29 V CA 1.594 63.952 62.300 0.097 0.000 1.064 29 V CB -1.062 30.865 31.823 0.172 0.000 0.675 29 V HN 0.423 nan 8.190 nan 0.000 0.461 30 c N 0.330 118.729 118.600 -0.335 0.000 2.462 30 c HA -0.085 4.485 4.570 -0.000 0.000 0.278 30 c C 3.110 177.017 174.090 -0.305 0.000 1.253 30 c CA 0.940 56.841 56.329 -0.713 0.000 1.713 30 c CB -1.134 41.115 42.510 -0.434 0.000 2.049 30 c HN 0.582 nan 8.230 nan 0.000 0.477 31 A N 0.554 123.288 122.820 -0.143 0.000 1.865 31 A HA 0.025 4.345 4.320 -0.000 0.000 0.217 31 A C 2.496 179.983 177.584 -0.161 0.000 1.191 31 A CA 2.505 54.469 52.037 -0.122 0.000 0.623 31 A CB -1.384 17.404 19.000 -0.354 0.000 0.826 31 A HN 0.907 nan 8.150 nan 0.000 0.444 32 A N -0.784 121.946 122.820 -0.149 0.000 1.986 32 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 32 A C 2.171 179.573 177.584 -0.304 0.000 1.171 32 A CA 2.132 54.117 52.037 -0.086 0.000 0.640 32 A CB -0.403 18.657 19.000 0.099 0.000 0.811 32 A HN 0.380 nan 8.150 nan 0.000 0.451 33 K N -0.749 119.288 120.400 -0.605 0.000 1.984 33 K HA -0.048 4.272 4.320 -0.000 0.000 0.209 33 K C 1.433 177.499 176.600 -0.891 0.000 1.046 33 K CA 1.510 57.046 56.287 -1.251 0.000 0.934 33 K CB -0.498 31.114 32.500 -1.480 0.000 0.717 33 K HN 0.466 nan 8.250 nan 0.000 0.438 34 F N 1.428 121.143 119.950 -0.392 0.000 2.710 34 F HA 0.041 4.568 4.527 -0.000 0.000 0.298 34 F C 2.235 177.953 175.800 -0.137 0.000 1.137 34 F CA 0.399 58.263 58.000 -0.227 0.000 1.444 34 F CB 0.241 39.136 39.000 -0.176 0.000 1.111 34 F HN 0.057 nan 8.300 nan 0.000 0.580 35 E N -0.392 119.802 120.200 -0.011 0.000 2.075 35 E HA -0.037 4.313 4.350 -0.000 0.000 0.190 35 E C 2.032 178.623 176.600 -0.014 0.000 0.969 35 E CA 1.550 57.971 56.400 0.033 0.000 0.815 35 E CB -0.194 29.544 29.700 0.064 0.000 0.776 35 E HN 0.369 nan 8.360 nan 0.000 0.457 36 S N -1.212 114.437 115.700 -0.084 0.000 2.679 36 S HA 0.101 4.571 4.470 -0.000 0.000 0.258 36 S C 0.475 174.997 174.600 -0.129 0.000 1.068 36 S CA 0.260 58.422 58.200 -0.064 0.000 1.115 36 S CB 0.114 63.313 63.200 -0.001 0.000 1.078 36 S HN 0.252 nan 8.310 nan 0.000 0.603 37 N N 0.828 119.339 118.700 -0.316 0.000 2.758 37 N HA -0.212 4.528 4.740 -0.000 0.000 0.248 37 N C -0.611 174.736 175.510 -0.272 0.000 1.076 37 N CA 0.590 53.355 53.050 -0.475 0.000 0.696 37 N CB -1.673 36.650 38.487 -0.273 0.000 0.979 37 N HN 0.389 nan 8.380 nan 0.000 0.550 38 F N -3.696 116.226 119.950 -0.046 0.000 2.973 38 F HA -0.295 4.232 4.527 -0.000 0.000 0.299 38 F C 0.789 176.657 175.800 0.113 0.000 0.737 38 F CA 1.062 59.081 58.000 0.032 0.000 1.151 38 F CB -2.133 36.914 39.000 0.077 0.000 1.440 38 F HN 0.448 nan 8.300 nan 0.000 0.367 39 N N 1.068 119.886 118.700 0.197 0.000 2.437 39 N HA 0.264 5.004 4.740 -0.000 0.000 0.243 39 N C 1.178 176.784 175.510 0.160 0.000 1.041 39 N CA 0.668 53.820 53.050 0.169 0.000 0.940 39 N CB 0.933 39.475 38.487 0.091 0.000 1.133 39 N HN 0.219 nan 8.380 nan 0.000 0.506 40 T N 0.605 115.288 114.554 0.214 0.000 2.802 40 T HA -0.281 4.069 4.350 -0.000 0.000 0.269 40 T C 1.177 175.956 174.700 0.132 0.000 1.062 40 T CA 1.319 63.528 62.100 0.181 0.000 1.133 40 T CB -0.145 68.860 68.868 0.227 0.000 0.852 40 T HN 0.654 nan 8.240 nan 0.000 0.485 41 Q N 1.242 121.108 119.800 0.111 0.000 2.403 41 Q HA 0.366 4.705 4.340 -0.000 0.000 0.203 41 Q C 0.730 176.775 176.000 0.076 0.000 0.932 41 Q CA -0.147 55.712 55.803 0.093 0.000 0.945 41 Q CB -0.143 28.639 28.738 0.072 0.000 1.045 41 Q HN 0.666 nan 8.270 nan 0.000 0.511 42 A N 1.408 124.268 122.820 0.066 0.000 2.488 42 A HA 0.319 4.639 4.320 -0.000 0.000 0.249 42 A C 0.130 177.714 177.584 -0.001 0.000 1.083 42 A CA 0.337 52.393 52.037 0.031 0.000 0.768 42 A CB 0.175 19.191 19.000 0.027 0.000 1.017 42 A HN 0.419 nan 8.150 nan 0.000 0.496 43 T N 0.654 115.177 114.554 -0.052 0.000 2.916 43 T HA 0.718 5.068 4.350 -0.000 0.000 0.292 43 T C -0.601 174.026 174.700 -0.122 0.000 1.055 43 T CA -1.021 60.981 62.100 -0.164 0.000 1.009 43 T CB 1.692 70.432 68.868 -0.212 0.000 1.118 43 T HN 0.648 nan 8.240 nan 0.000 0.497 44 N N 0.086 118.693 118.700 -0.155 0.000 2.431 44 N HA 0.273 5.013 4.740 -0.000 0.000 0.275 44 N C -1.291 174.164 175.510 -0.091 0.000 1.091 44 N CA -0.640 52.360 53.050 -0.083 0.000 0.922 44 N CB 2.782 41.246 38.487 -0.037 0.000 1.666 44 N HN 0.520 nan 8.380 nan 0.000 0.484 45 R N 1.283 121.750 120.500 -0.055 0.000 2.536 45 R HA 0.430 4.770 4.340 -0.000 0.000 0.279 45 R C -0.540 175.754 176.300 -0.009 0.000 1.001 45 R CA -0.428 55.649 56.100 -0.038 0.000 1.027 45 R CB 1.008 31.293 30.300 -0.026 0.000 1.096 45 R HN 0.537 nan 8.270 nan 0.000 0.502 46 N N -1.394 117.310 118.700 0.007 0.000 2.531 46 N HA 0.168 4.908 4.740 -0.000 0.000 0.290 46 N C 0.410 175.932 175.510 0.020 0.000 1.257 46 N CA -0.622 52.442 53.050 0.023 0.000 0.863 46 N CB 1.476 39.990 38.487 0.045 0.000 1.320 46 N HN 0.495 nan 8.380 nan 0.000 0.538 47 T N -2.491 112.077 114.554 0.024 0.000 3.025 47 T HA -0.141 4.209 4.350 -0.000 0.000 0.270 47 T C 0.575 175.284 174.700 0.014 0.000 1.126 47 T CA 0.965 63.076 62.100 0.018 0.000 1.105 47 T CB -0.387 68.494 68.868 0.021 0.000 0.884 47 T HN 0.639 nan 8.240 nan 0.000 0.522 48 D N 0.455 120.864 120.400 0.016 0.000 2.369 48 D HA 0.256 4.896 4.640 -0.000 0.000 0.211 48 D C 1.468 177.765 176.300 -0.005 0.000 1.077 48 D CA 0.334 54.335 54.000 0.003 0.000 0.842 48 D CB -0.444 40.355 40.800 -0.001 0.000 0.947 48 D HN 0.498 nan 8.370 nan 0.000 0.509 49 G N 0.447 109.248 108.800 0.003 0.000 2.144 49 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 49 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 49 G C 0.195 175.103 174.900 0.013 0.000 0.988 49 G CA 0.216 45.317 45.100 0.003 0.000 0.659 49 G HN 0.762 nan 8.290 nan 0.000 0.522 50 S N -0.750 114.964 115.700 0.022 0.000 2.621 50 S HA 0.883 5.353 4.470 -0.000 0.000 0.302 50 S C -0.273 174.353 174.600 0.044 0.000 1.093 50 S CA 0.074 58.304 58.200 0.049 0.000 1.017 50 S CB 2.747 65.982 63.200 0.058 0.000 1.077 50 S HN 0.566 nan 8.310 nan 0.000 0.517 51 T N 1.646 116.236 114.554 0.061 0.000 2.887 51 T HA 0.518 4.868 4.350 -0.000 0.000 0.288 51 T C -1.560 173.089 174.700 -0.085 0.000 1.021 51 T CA -0.682 61.362 62.100 -0.094 0.000 1.000 51 T CB 1.314 70.037 68.868 -0.242 0.000 1.034 51 T HN 0.633 nan 8.240 nan 0.000 0.467 52 D N 1.530 121.841 120.400 -0.148 0.000 2.232 52 D HA 0.399 5.039 4.640 -0.000 0.000 0.242 52 D C -0.907 175.292 176.300 -0.168 0.000 1.093 52 D CA 0.049 54.038 54.000 -0.019 0.000 0.845 52 D CB 0.701 41.521 40.800 0.033 0.000 1.124 52 D HN 0.384 nan 8.370 nan 0.000 0.467 53 Y N 0.643 120.999 120.300 0.093 0.000 2.393 53 Y HA 0.527 5.077 4.550 -0.000 0.000 0.341 53 Y C 1.224 177.172 175.900 0.081 0.000 0.988 53 Y CA -0.328 57.820 58.100 0.079 0.000 1.078 53 Y CB 2.030 40.535 38.460 0.073 0.000 1.203 53 Y HN 0.633 nan 8.280 nan 0.000 0.453 54 G N 1.990 110.922 108.800 0.220 0.000 2.741 54 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.222 54 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.222 54 G C 0.635 175.605 174.900 0.117 0.000 1.364 54 G CA -0.023 45.173 45.100 0.161 0.000 0.866 54 G HN 0.891 nan 8.290 nan 0.000 0.555 55 I N -0.417 120.208 120.570 0.092 0.000 2.361 55 I HA 0.033 4.203 4.170 -0.000 0.000 0.251 55 I C 2.014 178.162 176.117 0.051 0.000 1.133 55 I CA 1.494 62.832 61.300 0.063 0.000 1.413 55 I CB -0.130 37.885 38.000 0.025 0.000 1.073 55 I HN 0.383 nan 8.210 nan 0.000 0.424 56 L N 0.867 122.139 121.223 0.082 0.000 2.741 56 L HA 0.167 4.507 4.340 -0.000 0.000 0.237 56 L C 0.185 177.238 176.870 0.304 0.000 1.178 56 L CA -0.126 54.795 54.840 0.134 0.000 0.973 56 L CB 0.065 42.200 42.059 0.127 0.000 1.255 56 L HN 0.243 nan 8.230 nan 0.000 0.498 57 Q N 0.854 120.783 119.800 0.215 0.000 2.416 57 Q HA -0.205 4.135 4.340 -0.000 0.000 0.319 57 Q C -0.067 176.070 176.000 0.228 0.000 1.318 57 Q CA 0.988 56.916 55.803 0.209 0.000 0.915 57 Q CB -1.692 27.156 28.738 0.183 0.000 1.184 57 Q HN 0.513 nan 8.270 nan 0.000 0.444 58 I N 1.244 121.955 120.570 0.235 0.000 2.556 58 I HA 0.034 4.204 4.170 -0.000 0.000 0.284 58 I C 1.236 177.534 176.117 0.300 0.000 1.114 58 I CA 0.083 61.502 61.300 0.198 0.000 1.418 58 I CB 0.496 38.592 38.000 0.162 0.000 1.394 58 I HN 0.148 nan 8.210 nan 0.000 0.552 59 N N 3.958 122.872 118.700 0.356 0.000 2.498 59 N HA 0.064 4.804 4.740 -0.000 0.000 0.287 59 N C 0.802 176.525 175.510 0.355 0.000 1.097 59 N CA -0.244 53.016 53.050 0.349 0.000 0.973 59 N CB 1.582 40.261 38.487 0.320 0.000 1.153 59 N HN 0.658 nan 8.380 nan 0.000 0.472 60 S N 2.630 118.505 115.700 0.291 0.000 2.561 60 S HA -0.062 4.408 4.470 -0.000 0.000 0.225 60 S C 1.619 176.261 174.600 0.071 0.000 0.977 60 S CA 0.171 58.491 58.200 0.200 0.000 0.926 60 S CB 0.120 63.470 63.200 0.249 0.000 0.769 60 S HN 0.694 nan 8.310 nan 0.000 0.533 61 R N 0.847 121.369 120.500 0.037 0.000 2.051 61 R HA 0.135 4.475 4.340 -0.000 0.000 0.225 61 R C 1.948 178.062 176.300 -0.310 0.000 1.155 61 R CA 1.498 57.499 56.100 -0.165 0.000 0.945 61 R CB -0.767 29.405 30.300 -0.213 0.000 0.840 61 R HN 0.497 nan 8.270 nan 0.000 0.432 62 W N -0.755 120.370 121.300 -0.291 0.000 2.480 62 W HA -0.000 4.660 4.660 0.000 0.000 0.299 62 W C 1.704 177.809 176.519 -0.689 0.000 1.187 62 W CA 0.755 57.702 57.345 -0.663 0.000 1.347 62 W CB -0.520 28.254 29.460 -1.143 0.000 1.121 62 W HN 0.195 nan 8.180 nan 0.000 0.533 63 W N -0.492 120.931 121.300 0.205 0.000 2.699 63 W HA 0.037 4.697 4.660 -0.000 0.000 0.267 63 W C 1.189 177.744 176.519 0.061 0.000 1.182 63 W CA 0.599 58.012 57.345 0.113 0.000 1.453 63 W CB -0.588 28.918 29.460 0.076 0.000 1.054 63 W HN -0.330 nan 8.180 nan 0.000 0.595 64 c N -0.473 118.269 118.600 0.237 0.000 2.871 64 c HA 0.621 5.191 4.570 -0.000 0.000 0.351 64 c C -0.304 173.806 174.090 0.034 0.000 1.338 64 c CA -1.153 55.241 56.329 0.107 0.000 1.686 64 c CB 0.982 43.529 42.510 0.060 0.000 2.135 64 c HN 0.206 nan 8.230 nan 0.000 0.476 65 N N 1.147 119.835 118.700 -0.020 0.000 2.417 65 N HA 0.345 5.085 4.740 -0.000 0.000 0.274 65 N C -0.691 174.778 175.510 -0.069 0.000 0.987 65 N CA -0.043 52.986 53.050 -0.034 0.000 0.912 65 N CB 1.373 39.842 38.487 -0.031 0.000 1.177 65 N HN 0.924 nan 8.380 nan 0.000 0.490 66 D N 2.052 122.429 120.400 -0.038 0.000 2.501 66 D HA 0.206 4.846 4.640 -0.000 0.000 0.224 66 D C 1.021 177.322 176.300 0.002 0.000 1.202 66 D CA 0.056 54.032 54.000 -0.040 0.000 0.829 66 D CB -0.412 40.407 40.800 0.033 0.000 1.023 66 D HN 0.721 nan 8.370 nan 0.000 0.499 67 G N 1.855 110.651 108.800 -0.007 0.000 2.189 67 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.267 67 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.267 67 G C 0.856 175.758 174.900 0.004 0.000 0.975 67 G CA 0.966 46.064 45.100 -0.004 0.000 0.644 67 G HN 0.643 nan 8.290 nan 0.000 0.537 68 K N -1.484 118.925 120.400 0.015 0.000 2.558 68 K HA 0.244 4.564 4.320 -0.000 0.000 0.215 68 K C 0.167 176.771 176.600 0.007 0.000 1.298 68 K CA 0.279 56.574 56.287 0.014 0.000 1.008 68 K CB 0.410 32.927 32.500 0.028 0.000 1.073 68 K HN 0.150 nan 8.250 nan 0.000 0.606 69 T N 5.511 120.069 114.554 0.007 0.000 2.761 69 T HA 0.222 4.572 4.350 -0.000 0.000 0.296 69 T C -2.411 172.261 174.700 -0.047 0.000 0.934 69 T CA -1.087 61.005 62.100 -0.012 0.000 1.091 69 T CB 1.060 69.927 68.868 -0.001 0.000 0.896 69 T HN 0.151 nan 8.240 nan 0.000 0.515 70 P HA 0.175 nan 4.420 nan 0.000 0.266 70 P C 0.894 178.119 177.300 -0.125 0.000 1.195 70 P CA 0.205 63.258 63.100 -0.078 0.000 0.768 70 P CB 0.415 32.076 31.700 -0.065 0.000 0.838 71 G N 2.113 110.829 108.800 -0.141 0.000 2.148 71 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.254 71 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.254 71 G C 0.249 174.996 174.900 -0.254 0.000 0.981 71 G CA 0.236 45.210 45.100 -0.209 0.000 0.670 71 G HN 0.849 nan 8.290 nan 0.000 0.528 72 S N -0.067 115.523 115.700 -0.183 0.000 2.611 72 S HA 0.315 4.785 4.470 -0.000 0.000 0.317 72 S C 1.460 175.953 174.600 -0.178 0.000 1.208 72 S CA 0.383 58.482 58.200 -0.170 0.000 1.217 72 S CB 0.871 64.013 63.200 -0.096 0.000 1.085 72 S HN 0.586 nan 8.310 nan 0.000 0.529 73 R N 2.479 122.830 120.500 -0.249 0.000 2.119 73 R HA 0.039 4.379 4.340 -0.000 0.000 0.222 73 R C 0.683 176.912 176.300 -0.119 0.000 1.088 73 R CA 0.566 56.544 56.100 -0.204 0.000 0.984 73 R CB -0.454 29.674 30.300 -0.286 0.000 0.884 73 R HN 0.771 nan 8.270 nan 0.000 0.447 74 N N 0.790 119.434 118.700 -0.093 0.000 2.714 74 N HA -0.185 4.555 4.740 -0.000 0.000 0.252 74 N C 0.330 175.860 175.510 0.033 0.000 1.014 74 N CA 0.192 53.235 53.050 -0.011 0.000 0.735 74 N CB -1.098 37.381 38.487 -0.013 0.000 0.924 74 N HN 0.243 nan 8.380 nan 0.000 0.540 75 L N -1.434 119.808 121.223 0.032 0.000 2.079 75 L HA -0.238 4.101 4.340 -0.000 0.000 0.210 75 L C 2.169 179.178 176.870 0.231 0.000 1.081 75 L CA 1.618 56.523 54.840 0.109 0.000 0.752 75 L CB -0.473 41.603 42.059 0.027 0.000 0.896 75 L HN 0.510 nan 8.230 nan 0.000 0.433 76 c N -0.433 118.356 118.600 0.316 0.000 2.491 76 c HA -0.014 4.556 4.570 -0.000 0.000 0.277 76 c C 1.374 175.536 174.090 0.121 0.000 1.455 76 c CA -0.396 56.069 56.329 0.227 0.000 1.758 76 c CB -1.803 40.842 42.510 0.224 0.000 1.745 76 c HN 0.618 nan 8.230 nan 0.000 0.558 77 N N 0.659 119.417 118.700 0.096 0.000 2.669 77 N HA -0.224 4.516 4.740 -0.000 0.000 0.266 77 N C -0.908 174.623 175.510 0.034 0.000 1.024 77 N CA 0.732 53.813 53.050 0.052 0.000 0.766 77 N CB -0.711 37.802 38.487 0.044 0.000 0.898 77 N HN 0.564 nan 8.380 nan 0.000 0.548 78 I N 1.142 121.729 120.570 0.029 0.000 2.775 78 I HA 0.432 4.602 4.170 -0.000 0.000 0.295 78 I C -2.350 173.755 176.117 -0.019 0.000 1.287 78 I CA -1.860 59.444 61.300 0.007 0.000 1.029 78 I CB 2.188 40.196 38.000 0.013 0.000 1.282 78 I HN -0.054 nan 8.210 nan 0.000 0.426 79 P HA 0.060 nan 4.420 nan 0.000 0.264 79 P C 0.753 177.970 177.300 -0.140 0.000 1.193 79 P CA 0.183 63.235 63.100 -0.081 0.000 0.763 79 P CB 0.519 32.180 31.700 -0.065 0.000 0.810 80 c N 2.286 120.733 118.600 -0.255 0.000 2.411 80 c HA -0.124 4.446 4.570 -0.000 0.000 0.279 80 c C 2.822 176.614 174.090 -0.497 0.000 1.288 80 c CA 1.597 57.627 56.329 -0.500 0.000 1.764 80 c CB -1.752 40.120 42.510 -1.063 0.000 1.974 80 c HN 0.608 nan 8.230 nan 0.000 0.498 81 S N 1.425 116.923 115.700 -0.336 0.000 2.419 81 S HA -0.117 4.353 4.470 -0.000 0.000 0.233 81 S C 2.048 176.608 174.600 -0.066 0.000 1.016 81 S CA 1.232 59.340 58.200 -0.154 0.000 0.974 81 S CB -0.392 62.757 63.200 -0.086 0.000 0.786 81 S HN 0.767 nan 8.310 nan 0.000 0.492 82 A N 1.185 123.964 122.820 -0.068 0.000 2.121 82 A HA 0.160 4.479 4.320 -0.000 0.000 0.218 82 A C 1.807 179.387 177.584 -0.007 0.000 1.154 82 A CA 0.687 52.708 52.037 -0.027 0.000 0.679 82 A CB -0.571 18.413 19.000 -0.027 0.000 0.795 82 A HN 0.506 nan 8.150 nan 0.000 0.458 83 L N -0.977 120.241 121.223 -0.008 0.000 2.599 83 L HA 0.128 4.468 4.340 -0.000 0.000 0.230 83 L C 1.133 178.052 176.870 0.081 0.000 1.141 83 L CA 0.152 55.015 54.840 0.038 0.000 0.877 83 L CB -0.120 41.977 42.059 0.064 0.000 1.009 83 L HN 0.314 nan 8.230 nan 0.000 0.447 84 L N -1.448 119.824 121.223 0.081 0.000 2.700 84 L HA 0.172 4.512 4.340 -0.000 0.000 0.234 84 L C 1.101 178.023 176.870 0.087 0.000 1.156 84 L CA -0.096 54.810 54.840 0.110 0.000 0.946 84 L CB 0.353 42.492 42.059 0.132 0.000 1.216 84 L HN 0.050 nan 8.230 nan 0.000 0.493 85 S N -0.846 114.895 115.700 0.068 0.000 2.617 85 S HA 0.140 4.610 4.470 -0.000 0.000 0.269 85 S C 1.345 176.007 174.600 0.103 0.000 1.292 85 S CA -0.460 57.780 58.200 0.066 0.000 1.010 85 S CB 1.306 64.532 63.200 0.045 0.000 0.944 85 S HN 0.225 nan 8.310 nan 0.000 0.536 86 S N 1.754 117.512 115.700 0.096 0.000 2.603 86 S HA 0.024 4.494 4.470 -0.000 0.000 0.229 86 S C 0.079 174.800 174.600 0.202 0.000 0.972 86 S CA 0.080 58.357 58.200 0.129 0.000 0.935 86 S CB -0.462 62.754 63.200 0.026 0.000 0.769 86 S HN 0.818 nan 8.310 nan 0.000 0.536 87 D N 1.030 121.517 120.400 0.145 0.000 2.492 87 D HA 0.167 4.807 4.640 -0.000 0.000 0.248 87 D C 0.674 176.996 176.300 0.037 0.000 1.101 87 D CA -0.817 53.264 54.000 0.136 0.000 0.840 87 D CB 1.038 41.890 40.800 0.087 0.000 1.209 87 D HN 0.292 nan 8.370 nan 0.000 0.524 88 I N -0.598 119.937 120.570 -0.058 0.000 3.555 88 I HA -0.074 4.096 4.170 -0.000 0.000 0.304 88 I C 0.722 176.655 176.117 -0.307 0.000 1.246 88 I CA -0.102 61.071 61.300 -0.212 0.000 1.220 88 I CB -0.668 37.105 38.000 -0.379 0.000 1.001 88 I HN 0.085 nan 8.210 nan 0.000 0.513 89 T N 1.526 115.933 114.554 -0.243 0.000 2.737 89 T HA -0.048 4.302 4.350 -0.000 0.000 0.265 89 T C 2.188 176.807 174.700 -0.136 0.000 1.038 89 T CA 1.634 63.596 62.100 -0.229 0.000 1.144 89 T CB -0.108 68.752 68.868 -0.012 0.000 0.866 89 T HN 0.641 nan 8.240 nan 0.000 0.434 90 A N 1.236 124.011 122.820 -0.075 0.000 1.972 90 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 90 A C 2.589 180.138 177.584 -0.058 0.000 1.169 90 A CA 1.791 53.798 52.037 -0.049 0.000 0.635 90 A CB -0.773 18.213 19.000 -0.023 0.000 0.810 90 A HN 0.420 nan 8.150 nan 0.000 0.446 91 S N -0.634 115.021 115.700 -0.074 0.000 2.368 91 S HA -0.103 4.367 4.470 -0.000 0.000 0.224 91 S C 1.877 176.401 174.600 -0.128 0.000 1.029 91 S CA 1.375 59.535 58.200 -0.067 0.000 0.988 91 S CB -0.317 62.845 63.200 -0.063 0.000 0.838 91 S HN 0.348 nan 8.310 nan 0.000 0.462 92 V N 2.894 122.670 119.914 -0.230 0.000 2.427 92 V HA -0.122 3.998 4.120 -0.000 0.000 0.248 92 V C 2.085 178.020 176.094 -0.265 0.000 1.051 92 V CA 1.353 63.463 62.300 -0.317 0.000 1.048 92 V CB -0.691 30.870 31.823 -0.436 0.000 0.666 92 V HN 0.422 nan 8.190 nan 0.000 0.456 93 N N -0.389 118.204 118.700 -0.179 0.000 2.084 93 N HA -0.182 4.558 4.740 -0.000 0.000 0.190 93 N C 1.911 177.361 175.510 -0.101 0.000 1.030 93 N CA 1.803 54.774 53.050 -0.131 0.000 0.849 93 N CB -0.859 37.587 38.487 -0.069 0.000 1.012 93 N HN 0.547 nan 8.380 nan 0.000 0.423 94 c N 1.231 119.790 118.600 -0.068 0.000 2.422 94 c HA 0.124 4.694 4.570 -0.000 0.000 0.279 94 c C 2.727 176.759 174.090 -0.096 0.000 1.305 94 c CA 0.980 57.282 56.329 -0.046 0.000 1.757 94 c CB -1.241 41.267 42.510 -0.003 0.000 1.962 94 c HN 0.448 nan 8.230 nan 0.000 0.499 95 A N 0.567 123.349 122.820 -0.063 0.000 1.969 95 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 95 A C 2.195 179.790 177.584 0.018 0.000 1.169 95 A CA 1.417 53.502 52.037 0.079 0.000 0.635 95 A CB -0.395 18.632 19.000 0.045 0.000 0.810 95 A HN 0.638 nan 8.150 nan 0.000 0.445 96 K N 0.286 120.574 120.400 -0.186 0.000 2.057 96 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 96 K C 1.835 178.487 176.600 0.087 0.000 1.049 96 K CA 1.132 57.299 56.287 -0.201 0.000 0.931 96 K CB -0.331 31.929 32.500 -0.400 0.000 0.714 96 K HN 0.346 nan 8.250 nan 0.000 0.440 97 K N 1.090 121.492 120.400 0.002 0.000 2.057 97 K HA 0.003 4.323 4.320 -0.000 0.000 0.206 97 K C 2.261 178.811 176.600 -0.083 0.000 1.050 97 K CA 0.763 57.065 56.287 0.026 0.000 0.935 97 K CB -0.220 32.314 32.500 0.057 0.000 0.715 97 K HN 0.114 nan 8.250 nan 0.000 0.439 98 I N 0.606 120.947 120.570 -0.381 0.000 2.208 98 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 98 I C 2.258 178.208 176.117 -0.278 0.000 1.097 98 I CA 0.852 61.701 61.300 -0.752 0.000 1.363 98 I CB -0.254 37.046 38.000 -1.166 0.000 1.051 98 I HN -0.129 nan 8.210 nan 0.000 0.413 99 V N 0.096 120.012 119.914 0.003 0.000 2.427 99 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 99 V C 2.226 178.385 176.094 0.109 0.000 1.051 99 V CA 1.969 64.346 62.300 0.129 0.000 1.048 99 V CB -0.416 31.638 31.823 0.385 0.000 0.666 99 V HN 0.382 nan 8.190 nan 0.000 0.456 100 S N -0.490 115.285 115.700 0.125 0.000 2.603 100 S HA -0.101 4.369 4.470 -0.000 0.000 0.229 100 S C 1.084 175.735 174.600 0.086 0.000 0.972 100 S CA 0.613 58.876 58.200 0.106 0.000 0.935 100 S CB -0.363 62.917 63.200 0.134 0.000 0.769 100 S HN 0.613 nan 8.310 nan 0.000 0.536 101 D N 0.963 121.411 120.400 0.080 0.000 2.325 101 D HA 0.285 4.925 4.640 -0.000 0.000 0.234 101 D C 1.223 177.552 176.300 0.048 0.000 1.122 101 D CA 0.395 54.447 54.000 0.087 0.000 0.850 101 D CB -0.182 40.703 40.800 0.141 0.000 0.921 101 D HN 0.371 nan 8.370 nan 0.000 0.513 102 G N 1.278 110.103 108.800 0.041 0.000 2.198 102 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.260 102 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.260 102 G C 0.650 175.562 174.900 0.020 0.000 1.025 102 G CA 0.342 45.461 45.100 0.031 0.000 0.769 102 G HN 0.513 nan 8.290 nan 0.000 0.507 103 N N -0.815 117.890 118.700 0.008 0.000 2.143 103 N HA 0.395 5.135 4.740 -0.000 0.000 0.222 103 N C 1.487 176.989 175.510 -0.013 0.000 1.264 103 N CA 0.688 53.733 53.050 -0.009 0.000 0.897 103 N CB 0.365 38.823 38.487 -0.047 0.000 1.092 103 N HN 1.289 nan 8.380 nan 0.000 0.516 104 G N 1.707 110.514 108.800 0.011 0.000 2.598 104 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.269 104 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.269 104 G C 0.429 175.172 174.900 -0.262 0.000 1.289 104 G CA 0.106 45.210 45.100 0.006 0.000 0.926 104 G HN 0.230 nan 8.290 nan 0.000 0.567 105 M N 0.767 119.940 119.600 -0.712 0.000 2.682 105 M HA 0.054 4.534 4.480 -0.000 0.000 0.235 105 M C 2.002 177.992 176.300 -0.517 0.000 1.114 105 M CA 0.513 55.255 55.300 -0.930 0.000 1.053 105 M CB -0.408 30.784 32.600 -2.346 0.000 1.599 105 M HN 0.518 nan 8.290 nan 0.000 0.520 106 N N 1.244 119.817 118.700 -0.211 0.000 2.348 106 N HA -0.105 4.635 4.740 -0.000 0.000 0.185 106 N C 1.673 177.179 175.510 -0.006 0.000 1.019 106 N CA 1.250 54.334 53.050 0.057 0.000 0.880 106 N CB -0.098 38.428 38.487 0.065 0.000 0.965 106 N HN 0.374 nan 8.380 nan 0.000 0.437 107 A N -0.379 122.336 122.820 -0.174 0.000 2.131 107 A HA -0.128 4.192 4.320 -0.000 0.000 0.220 107 A C 0.080 177.432 177.584 -0.388 0.000 1.158 107 A CA 0.699 52.520 52.037 -0.360 0.000 0.665 107 A CB -0.252 18.338 19.000 -0.682 0.000 0.795 107 A HN 0.321 nan 8.150 nan 0.000 0.460 108 W N 0.134 121.370 121.300 -0.106 0.000 2.278 108 W HA 0.387 5.047 4.660 -0.000 0.000 0.317 108 W C 0.714 177.271 176.519 0.064 0.000 1.030 108 W CA -1.026 56.298 57.345 -0.034 0.000 1.334 108 W CB 1.004 30.413 29.460 -0.085 0.000 1.215 108 W HN -0.014 nan 8.180 nan 0.000 0.405 109 V N 3.807 123.849 119.914 0.214 0.000 2.231 109 V HA -0.366 3.754 4.120 -0.000 0.000 0.250 109 V C 2.256 178.444 176.094 0.157 0.000 1.058 109 V CA 2.997 65.388 62.300 0.153 0.000 1.022 109 V CB -1.241 30.645 31.823 0.105 0.000 0.640 109 V HN 0.684 nan 8.190 nan 0.000 0.445 110 A N -1.667 121.257 122.820 0.173 0.000 2.119 110 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 110 A C 1.883 179.520 177.584 0.087 0.000 1.153 110 A CA 1.312 53.416 52.037 0.112 0.000 0.692 110 A CB -0.782 18.309 19.000 0.152 0.000 0.799 110 A HN 0.793 nan 8.150 nan 0.000 0.458 111 W N 0.502 121.789 121.300 -0.022 0.000 2.409 111 W HA -0.077 4.583 4.660 -0.000 0.000 0.299 111 W C 2.253 178.720 176.519 -0.086 0.000 1.203 111 W CA 1.596 58.877 57.345 -0.107 0.000 1.298 111 W CB -0.107 29.253 29.460 -0.166 0.000 1.127 111 W HN 0.234 nan 8.180 nan 0.000 0.528 112 R N 0.466 121.115 120.500 0.249 0.000 2.082 112 R HA -0.208 4.132 4.340 -0.000 0.000 0.228 112 R C 2.045 178.241 176.300 -0.173 0.000 1.140 112 R CA 2.429 58.564 56.100 0.058 0.000 0.920 112 R CB -1.035 29.385 30.300 0.199 0.000 0.828 112 R HN 0.327 nan 8.270 nan 0.000 0.430 113 N N -0.522 118.116 118.700 -0.102 0.000 2.036 113 N HA -0.167 4.573 4.740 -0.000 0.000 0.195 113 N C 1.385 176.733 175.510 -0.270 0.000 1.037 113 N CA 1.152 54.111 53.050 -0.151 0.000 0.855 113 N CB 0.016 38.440 38.487 -0.105 0.000 1.033 113 N HN 0.111 nan 8.380 nan 0.000 0.423 114 R N -0.581 119.685 120.500 -0.389 0.000 2.397 114 R HA 0.277 4.617 4.340 -0.000 0.000 0.241 114 R C 0.361 176.319 176.300 -0.571 0.000 0.914 114 R CA 0.202 55.933 56.100 -0.616 0.000 1.071 114 R CB 0.106 29.679 30.300 -1.212 0.000 1.116 114 R HN 0.375 nan 8.270 nan 0.000 0.524 115 c N -0.605 117.656 118.600 -0.564 0.000 4.049 115 c HA 0.240 4.810 4.570 -0.000 0.000 0.493 115 c C 0.963 174.567 174.090 -0.811 0.000 1.535 115 c CA -0.699 55.270 56.329 -0.599 0.000 2.218 115 c CB 0.781 42.889 42.510 -0.671 0.000 3.323 115 c HN 0.200 nan 8.230 nan 0.000 0.654 116 K N 1.701 121.478 120.400 -1.039 0.000 2.412 116 K HA 0.361 4.681 4.320 -0.000 0.000 0.284 116 K C 1.167 177.519 176.600 -0.413 0.000 1.046 116 K CA 1.238 56.978 56.287 -0.913 0.000 0.999 116 K CB -0.089 31.966 32.500 -0.742 0.000 0.941 116 K HN 0.589 nan 8.250 nan 0.000 0.474 117 G N 2.785 111.424 108.800 -0.268 0.000 2.155 117 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.257 117 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.257 117 G C 0.154 174.985 174.900 -0.114 0.000 0.983 117 G CA 0.784 45.802 45.100 -0.137 0.000 0.676 117 G HN 0.802 nan 8.290 nan 0.000 0.528 118 T N -2.630 111.846 114.554 -0.131 0.000 2.936 118 T HA 0.535 4.885 4.350 -0.000 0.000 0.282 118 T C 0.065 174.757 174.700 -0.014 0.000 1.003 118 T CA 0.126 62.185 62.100 -0.068 0.000 1.005 118 T CB 1.969 70.800 68.868 -0.062 0.000 1.097 118 T HN 0.119 nan 8.240 nan 0.000 0.532 119 D N 1.345 121.748 120.400 0.006 0.000 2.541 119 D HA 0.067 4.707 4.640 -0.000 0.000 0.231 119 D C 1.609 177.959 176.300 0.082 0.000 1.163 119 D CA -0.451 53.564 54.000 0.025 0.000 1.077 119 D CB -0.515 40.282 40.800 -0.005 0.000 1.110 119 D HN 0.511 nan 8.370 nan 0.000 0.499 120 V N 0.849 120.846 119.914 0.137 0.000 2.867 120 V HA -0.168 3.952 4.120 -0.000 0.000 0.260 120 V C 1.634 177.902 176.094 0.290 0.000 1.099 120 V CA 1.034 63.506 62.300 0.286 0.000 1.122 120 V CB -0.500 31.456 31.823 0.222 0.000 0.708 120 V HN 0.277 nan 8.190 nan 0.000 0.490 121 Q N 0.676 120.572 119.800 0.160 0.000 2.472 121 Q HA 0.273 4.613 4.340 -0.000 0.000 0.208 121 Q C 2.288 178.337 176.000 0.081 0.000 0.958 121 Q CA 1.179 57.064 55.803 0.136 0.000 0.932 121 Q CB -0.342 28.450 28.738 0.091 0.000 1.007 121 Q HN 0.773 nan 8.270 nan 0.000 0.508 122 A N -0.735 122.085 122.820 -0.001 0.000 2.019 122 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 122 A C 1.464 178.922 177.584 -0.209 0.000 1.164 122 A CA 0.599 52.545 52.037 -0.153 0.000 0.644 122 A CB -0.826 17.997 19.000 -0.295 0.000 0.805 122 A HN 0.461 nan 8.150 nan 0.000 0.449 123 W N -0.261 121.091 121.300 0.086 0.000 2.848 123 W HA 0.115 4.775 4.660 0.000 0.000 0.241 123 W C 0.815 177.389 176.519 0.091 0.000 1.289 123 W CA 0.632 58.043 57.345 0.110 0.000 1.396 123 W CB -0.034 29.513 29.460 0.144 0.000 1.138 123 W HN 0.484 nan 8.180 nan 0.000 0.677 124 I N -2.954 117.739 120.570 0.204 0.000 3.966 124 I HA 0.276 4.446 4.170 -0.000 0.000 0.324 124 I C 0.324 176.483 176.117 0.071 0.000 1.517 124 I CA -1.030 60.354 61.300 0.141 0.000 1.117 124 I CB -0.463 37.620 38.000 0.138 0.000 1.190 124 I HN -0.334 nan 8.210 nan 0.000 0.466 125 R N 2.392 122.909 120.500 0.029 0.000 2.446 125 R HA 0.399 4.739 4.340 -0.000 0.000 0.314 125 R C 1.252 177.556 176.300 0.006 0.000 1.003 125 R CA 0.968 57.069 56.100 0.001 0.000 1.018 125 R CB 0.033 30.309 30.300 -0.040 0.000 0.945 125 R HN 0.650 nan 8.270 nan 0.000 0.419 126 G N 2.293 111.100 108.800 0.011 0.000 2.143 126 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.249 126 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.249 126 G C 0.117 175.029 174.900 0.019 0.000 0.981 126 G CA -0.180 44.926 45.100 0.011 0.000 0.665 126 G HN 0.623 nan 8.290 nan 0.000 0.528 127 c N 1.140 119.758 118.600 0.029 0.000 2.452 127 c HA 0.701 5.271 4.570 -0.000 0.000 0.379 127 c C 1.046 175.152 174.090 0.026 0.000 1.275 127 c CA -0.721 55.627 56.329 0.032 0.000 2.056 127 c CB 0.565 43.102 42.510 0.045 0.000 2.506 127 c HN 0.823 nan 8.230 nan 0.000 0.560 128 R N 3.074 123.586 120.500 0.021 0.000 2.490 128 R HA 0.770 5.110 4.340 -0.000 0.000 0.280 128 R C -1.077 175.235 176.300 0.021 0.000 1.077 128 R CA 0.208 56.319 56.100 0.018 0.000 1.065 128 R CB 0.106 30.414 30.300 0.013 0.000 1.003 128 R HN 0.708 nan 8.270 nan 0.000 0.470 129 L N 0.000 121.235 121.223 0.021 0.000 2.949 129 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 129 L CA 0.000 54.853 54.840 0.022 0.000 0.813 129 L CB 0.000 42.077 42.059 0.030 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502