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 1kir_1_C DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.580 176.600 -0.033 0.000 0.988 1 K CA 0.000 56.245 56.287 -0.070 0.000 0.838 1 K CB 0.000 32.406 32.500 -0.157 0.000 1.064 2 V N 5.210 125.109 119.914 -0.026 0.000 2.439 2 V HA 0.470 4.590 4.120 -0.001 0.000 0.282 2 V C -0.041 176.075 176.094 0.037 0.000 1.039 2 V CA -0.447 61.905 62.300 0.086 0.000 0.913 2 V CB 0.621 32.506 31.823 0.103 0.000 0.983 2 V HN 0.548 nan 8.190 nan 0.000 0.460 3 F N 1.994 121.982 119.950 0.064 0.000 2.378 3 F HA 0.658 5.185 4.527 -0.001 0.000 0.325 3 F C 1.140 176.857 175.800 -0.138 0.000 1.097 3 F CA 0.206 58.164 58.000 -0.070 0.000 1.079 3 F CB 1.139 40.022 39.000 -0.194 0.000 1.240 3 F HN 0.579 nan 8.300 nan 0.000 0.519 4 G N 0.789 109.636 108.800 0.078 0.000 2.476 4 G HA2 0.316 4.276 3.960 -0.001 0.000 0.286 4 G HA3 0.316 4.276 3.960 -0.001 0.000 0.286 4 G C 0.668 175.403 174.900 -0.276 0.000 1.177 4 G CA -0.737 44.351 45.100 -0.021 0.000 0.870 4 G HN 0.799 nan 8.290 nan 0.000 0.528 5 R N -0.298 120.053 120.500 -0.248 0.000 2.096 5 R HA -0.092 4.247 4.340 -0.001 0.000 0.235 5 R C 1.869 178.088 176.300 -0.136 0.000 1.127 5 R CA 1.736 57.653 56.100 -0.305 0.000 0.968 5 R CB -0.984 29.448 30.300 0.220 0.000 0.861 5 R HN 0.407 nan 8.270 nan 0.000 0.440 6 c N 1.094 119.675 118.600 -0.032 0.000 2.450 6 c HA 0.024 4.593 4.570 -0.001 0.000 0.279 6 c C 2.591 176.673 174.090 -0.014 0.000 1.335 6 c CA 0.654 56.981 56.329 -0.003 0.000 1.749 6 c CB -0.581 41.942 42.510 0.022 0.000 1.963 6 c HN 0.642 nan 8.230 nan 0.000 0.501 7 E N 0.632 120.836 120.200 0.007 0.000 2.072 7 E HA -0.198 4.152 4.350 -0.001 0.000 0.191 7 E C 2.062 178.684 176.600 0.036 0.000 0.985 7 E CA 0.908 57.359 56.400 0.085 0.000 0.801 7 E CB -0.125 29.685 29.700 0.183 0.000 0.750 7 E HN 0.494 nan 8.360 nan 0.000 0.452 8 L N 0.931 122.070 121.223 -0.141 0.000 2.027 8 L HA -0.043 4.297 4.340 -0.001 0.000 0.206 8 L C 2.297 178.999 176.870 -0.281 0.000 1.074 8 L CA 2.129 56.672 54.840 -0.495 0.000 0.745 8 L CB -0.763 40.850 42.059 -0.742 0.000 0.898 8 L HN 0.151 nan 8.230 nan 0.000 0.433 9 A N -0.199 122.522 122.820 -0.165 0.000 1.892 9 A HA -0.221 4.098 4.320 -0.001 0.000 0.218 9 A C 2.479 180.027 177.584 -0.060 0.000 1.188 9 A CA 2.360 54.355 52.037 -0.069 0.000 0.631 9 A CB -1.386 17.614 19.000 0.000 0.000 0.822 9 A HN 0.610 nan 8.150 nan 0.000 0.447 10 A N -0.266 122.526 122.820 -0.047 0.000 1.865 10 A HA 0.085 4.404 4.320 -0.001 0.000 0.217 10 A C 2.559 180.110 177.584 -0.056 0.000 1.191 10 A CA 2.568 54.584 52.037 -0.036 0.000 0.623 10 A CB -1.191 17.802 19.000 -0.012 0.000 0.826 10 A HN 1.213 nan 8.150 nan 0.000 0.444 11 A N -0.866 121.921 122.820 -0.054 0.000 1.933 11 A HA -0.118 4.201 4.320 -0.001 0.000 0.218 11 A C 2.261 179.836 177.584 -0.016 0.000 1.175 11 A CA 1.888 53.908 52.037 -0.028 0.000 0.628 11 A CB -0.525 18.472 19.000 -0.005 0.000 0.814 11 A HN 0.549 nan 8.150 nan 0.000 0.444 12 M N -1.117 118.425 119.600 -0.097 0.000 2.254 12 M HA -0.087 4.392 4.480 -0.001 0.000 0.265 12 M C 2.230 178.449 176.300 -0.134 0.000 1.066 12 M CA 1.568 56.787 55.300 -0.134 0.000 1.123 12 M CB -0.173 32.309 32.600 -0.196 0.000 1.388 12 M HN 0.387 nan 8.290 nan 0.000 0.425 13 K N 0.423 120.762 120.400 -0.101 0.000 2.103 13 K HA -0.096 4.224 4.320 -0.001 0.000 0.204 13 K C 1.991 178.522 176.600 -0.115 0.000 1.052 13 K CA 1.081 57.316 56.287 -0.087 0.000 0.945 13 K CB 0.098 32.569 32.500 -0.048 0.000 0.722 13 K HN 0.267 nan 8.250 nan 0.000 0.443 14 R N -0.476 119.930 120.500 -0.156 0.000 2.120 14 R HA -0.088 4.252 4.340 -0.001 0.000 0.234 14 R C 1.222 177.305 176.300 -0.361 0.000 1.123 14 R CA 0.988 56.929 56.100 -0.263 0.000 0.975 14 R CB -0.136 29.956 30.300 -0.347 0.000 0.866 14 R HN 0.362 nan 8.270 nan 0.000 0.446 15 H N -0.924 118.058 119.070 -0.145 0.000 2.537 15 H HA 0.162 4.718 4.556 -0.001 0.000 0.295 15 H C 0.908 176.101 175.328 -0.224 0.000 1.054 15 H CA 0.654 56.597 56.048 -0.175 0.000 1.156 15 H CB 0.760 30.402 29.762 -0.200 0.000 1.468 15 H HN 0.447 nan 8.280 nan 0.000 0.551 16 G N 1.343 110.070 108.800 -0.121 0.000 2.147 16 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.244 16 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.244 16 G C 0.988 175.753 174.900 -0.224 0.000 1.005 16 G CA 0.276 45.295 45.100 -0.136 0.000 0.713 16 G HN 0.446 nan 8.290 nan 0.000 0.515 17 L N -0.131 120.892 121.223 -0.334 0.000 2.509 17 L HA 0.188 4.528 4.340 -0.001 0.000 0.222 17 L C 1.149 177.916 176.870 -0.171 0.000 1.123 17 L CA 0.067 54.575 54.840 -0.553 0.000 0.856 17 L CB 0.075 41.479 42.059 -1.092 0.000 0.985 17 L HN 0.174 nan 8.230 nan 0.000 0.456 18 D N 1.051 121.432 120.400 -0.033 0.000 2.358 18 D HA -0.033 4.607 4.640 -0.001 0.000 0.258 18 D C 0.457 176.851 176.300 0.157 0.000 1.223 18 D CA 0.339 54.398 54.000 0.098 0.000 0.886 18 D CB 0.295 41.132 40.800 0.061 0.000 1.120 18 D HN 0.018 nan 8.370 nan 0.000 0.482 19 N N 2.673 121.519 118.700 0.245 0.000 2.741 19 N HA -0.300 4.439 4.740 -0.001 0.000 0.250 19 N C -1.150 174.497 175.510 0.228 0.000 1.115 19 N CA 0.331 53.509 53.050 0.213 0.000 0.724 19 N CB -1.800 36.760 38.487 0.120 0.000 1.090 19 N HN 0.420 nan 8.380 nan 0.000 0.558 20 Y N 1.819 122.235 120.300 0.192 0.000 2.496 20 Y HA 0.266 4.815 4.550 -0.001 0.000 0.334 20 Y C 0.901 176.967 175.900 0.276 0.000 1.080 20 Y CA -0.027 58.170 58.100 0.161 0.000 1.355 20 Y CB 0.352 38.855 38.460 0.072 0.000 1.193 20 Y HN 0.176 nan 8.280 nan 0.000 0.523 21 R N 4.173 124.445 120.500 -0.380 0.000 3.641 21 R HA -0.226 4.114 4.340 -0.001 0.000 0.286 21 R C 1.041 177.235 176.300 -0.177 0.000 1.153 21 R CA 0.990 56.912 56.100 -0.296 0.000 0.775 21 R CB -2.204 27.911 30.300 -0.310 0.000 1.215 21 R HN 1.422 nan 8.270 nan 0.000 0.474 22 G N -1.436 107.299 108.800 -0.108 0.000 2.199 22 G HA2 -0.379 3.581 3.960 -0.001 0.000 0.254 22 G HA3 -0.379 3.581 3.960 -0.001 0.000 0.254 22 G C -0.092 174.708 174.900 -0.167 0.000 0.982 22 G CA 0.455 45.457 45.100 -0.164 0.000 0.632 22 G HN 0.364 nan 8.290 nan 0.000 0.529 23 Y N 2.601 122.970 120.300 0.115 0.000 2.393 23 Y HA 0.495 5.044 4.550 -0.001 0.000 0.338 23 Y C 1.326 177.370 175.900 0.240 0.000 1.029 23 Y CA -0.212 57.974 58.100 0.144 0.000 1.239 23 Y CB 1.033 39.567 38.460 0.123 0.000 1.170 23 Y HN 0.391 nan 8.280 nan 0.000 0.515 24 S N 3.129 119.023 115.700 0.324 0.000 2.573 24 S HA -0.019 4.451 4.470 -0.001 0.000 0.277 24 S C 1.183 175.999 174.600 0.360 0.000 1.346 24 S CA -0.782 57.585 58.200 0.278 0.000 1.034 24 S CB 0.706 64.025 63.200 0.197 0.000 0.879 24 S HN 0.794 nan 8.310 nan 0.000 0.528 25 L N 3.621 125.034 121.223 0.316 0.000 2.081 25 L HA 0.037 4.377 4.340 -0.001 0.000 0.212 25 L C 2.398 179.466 176.870 0.330 0.000 1.080 25 L CA 2.497 57.543 54.840 0.345 0.000 0.754 25 L CB -1.363 40.809 42.059 0.189 0.000 0.893 25 L HN 1.008 nan 8.230 nan 0.000 0.433 26 G N -0.938 108.021 108.800 0.264 0.000 2.450 26 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.220 26 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.220 26 G C 1.464 176.495 174.900 0.217 0.000 1.130 26 G CA 0.819 46.080 45.100 0.268 0.000 0.760 26 G HN 0.488 nan 8.290 nan 0.000 0.557 27 N N 0.400 119.194 118.700 0.158 0.000 2.104 27 N HA -0.136 4.603 4.740 -0.001 0.000 0.190 27 N C 1.968 177.355 175.510 -0.204 0.000 1.024 27 N CA 1.382 54.454 53.050 0.037 0.000 0.853 27 N CB -0.336 38.032 38.487 -0.199 0.000 1.008 27 N HN 0.614 nan 8.380 nan 0.000 0.424 28 W N 1.146 122.399 121.300 -0.079 0.000 2.381 28 W HA -0.043 4.616 4.660 -0.001 0.000 0.301 28 W C 2.370 178.774 176.519 -0.191 0.000 1.205 28 W CA 0.125 57.337 57.345 -0.222 0.000 1.285 28 W CB -0.808 28.524 29.460 -0.212 0.000 1.133 28 W HN -0.189 nan 8.180 nan 0.000 0.521 29 V N -0.501 119.467 119.914 0.091 0.000 2.427 29 V HA -0.300 3.819 4.120 -0.001 0.000 0.248 29 V C 2.128 178.094 176.094 -0.215 0.000 1.051 29 V CA 1.647 63.944 62.300 -0.005 0.000 1.048 29 V CB -1.095 30.768 31.823 0.068 0.000 0.666 29 V HN 0.441 nan 8.190 nan 0.000 0.456 30 c N 0.424 118.855 118.600 -0.280 0.000 2.446 30 c HA -0.014 4.556 4.570 -0.001 0.000 0.277 30 c C 3.108 177.119 174.090 -0.132 0.000 1.275 30 c CA 0.733 56.802 56.329 -0.433 0.000 1.727 30 c CB -1.129 41.328 42.510 -0.087 0.000 2.010 30 c HN 0.571 nan 8.230 nan 0.000 0.486 31 A N 0.647 123.429 122.820 -0.063 0.000 1.883 31 A HA 0.014 4.333 4.320 -0.001 0.000 0.217 31 A C 2.493 179.998 177.584 -0.132 0.000 1.186 31 A CA 2.491 54.475 52.037 -0.088 0.000 0.624 31 A CB -1.281 17.487 19.000 -0.387 0.000 0.822 31 A HN 0.874 nan 8.150 nan 0.000 0.444 32 A N -0.216 122.512 122.820 -0.153 0.000 1.933 32 A HA -0.155 4.165 4.320 -0.001 0.000 0.218 32 A C 2.055 179.528 177.584 -0.186 0.000 1.175 32 A CA 2.437 54.425 52.037 -0.082 0.000 0.628 32 A CB -0.426 18.598 19.000 0.041 0.000 0.814 32 A HN 0.506 nan 8.150 nan 0.000 0.444 33 K N -0.443 119.696 120.400 -0.435 0.000 2.009 33 K HA -0.121 4.199 4.320 -0.001 0.000 0.210 33 K C 1.349 177.543 176.600 -0.677 0.000 1.049 33 K CA 1.993 57.672 56.287 -1.014 0.000 0.929 33 K CB -0.711 30.957 32.500 -1.386 0.000 0.714 33 K HN 0.372 nan 8.250 nan 0.000 0.440 34 F N 1.064 120.820 119.950 -0.324 0.000 2.456 34 F HA 0.058 4.584 4.527 -0.001 0.000 0.298 34 F C 2.163 177.900 175.800 -0.105 0.000 1.104 34 F CA 0.762 58.654 58.000 -0.180 0.000 1.435 34 F CB 0.068 38.993 39.000 -0.125 0.000 1.078 34 F HN 0.093 nan 8.300 nan 0.000 0.546 35 E N -0.436 119.807 120.200 0.071 0.000 2.060 35 E HA -0.048 4.301 4.350 -0.001 0.000 0.189 35 E C 1.876 178.500 176.600 0.039 0.000 0.974 35 E CA 1.600 58.049 56.400 0.083 0.000 0.808 35 E CB -0.337 29.417 29.700 0.090 0.000 0.768 35 E HN 0.373 nan 8.360 nan 0.000 0.453 36 S N -1.015 114.677 115.700 -0.014 0.000 2.847 36 S HA 0.127 4.597 4.470 -0.001 0.000 0.254 36 S C 0.259 174.826 174.600 -0.056 0.000 1.039 36 S CA 0.083 58.281 58.200 -0.003 0.000 1.113 36 S CB -0.089 63.139 63.200 0.047 0.000 1.092 36 S HN 0.175 nan 8.310 nan 0.000 0.620 37 N N 1.302 119.885 118.700 -0.194 0.000 2.725 37 N HA -0.215 4.524 4.740 -0.001 0.000 0.251 37 N C -0.625 174.761 175.510 -0.205 0.000 1.031 37 N CA 0.803 53.641 53.050 -0.353 0.000 0.720 37 N CB -1.806 36.544 38.487 -0.228 0.000 0.930 37 N HN 0.467 nan 8.380 nan 0.000 0.543 38 F N -3.694 116.233 119.950 -0.038 0.000 3.034 38 F HA -0.271 4.256 4.527 -0.001 0.000 0.286 38 F C 0.661 176.532 175.800 0.118 0.000 0.804 38 F CA 0.769 58.790 58.000 0.035 0.000 1.161 38 F CB -2.091 36.954 39.000 0.076 0.000 1.317 38 F HN 0.430 nan 8.300 nan 0.000 0.453 39 N N 0.757 119.589 118.700 0.219 0.000 2.437 39 N HA 0.295 5.034 4.740 -0.001 0.000 0.259 39 N C 1.193 176.798 175.510 0.158 0.000 0.983 39 N CA 0.573 53.723 53.050 0.167 0.000 0.937 39 N CB 1.244 39.785 38.487 0.090 0.000 1.122 39 N HN 0.196 nan 8.380 nan 0.000 0.499 40 T N 0.994 115.658 114.554 0.182 0.000 2.915 40 T HA -0.132 4.218 4.350 -0.001 0.000 0.269 40 T C 1.163 175.931 174.700 0.115 0.000 1.071 40 T CA 1.183 63.380 62.100 0.162 0.000 1.132 40 T CB 0.055 69.026 68.868 0.173 0.000 0.878 40 T HN 0.380 nan 8.240 nan 0.000 0.479 41 Q N 1.012 120.864 119.800 0.087 0.000 2.425 41 Q HA 0.553 4.892 4.340 -0.001 0.000 0.204 41 Q C 0.970 176.995 176.000 0.041 0.000 0.933 41 Q CA 0.206 56.047 55.803 0.063 0.000 0.939 41 Q CB -0.181 28.584 28.738 0.044 0.000 1.044 41 Q HN 0.764 nan 8.270 nan 0.000 0.513 42 A N 0.137 122.985 122.820 0.047 0.000 2.561 42 A HA 0.301 4.620 4.320 -0.001 0.000 0.234 42 A C 0.079 177.649 177.584 -0.024 0.000 1.055 42 A CA 0.584 52.633 52.037 0.019 0.000 0.756 42 A CB 0.280 19.302 19.000 0.037 0.000 0.986 42 A HN 0.160 nan 8.150 nan 0.000 0.505 43 T N 2.010 116.518 114.554 -0.076 0.000 2.894 43 T HA 0.537 4.886 4.350 -0.001 0.000 0.309 43 T C -0.877 173.747 174.700 -0.126 0.000 1.208 43 T CA -0.724 61.257 62.100 -0.198 0.000 1.016 43 T CB 1.251 69.938 68.868 -0.302 0.000 1.192 43 T HN 0.777 nan 8.240 nan 0.000 0.491 44 N N 1.619 120.241 118.700 -0.130 0.000 2.655 44 N HA 0.213 4.953 4.740 -0.001 0.000 0.277 44 N C -1.071 174.424 175.510 -0.025 0.000 1.177 44 N CA -0.455 52.567 53.050 -0.046 0.000 0.882 44 N CB 1.628 40.119 38.487 0.007 0.000 1.481 44 N HN 0.451 nan 8.380 nan 0.000 0.547 45 R N 2.449 122.935 120.500 -0.023 0.000 2.441 45 R HA 0.272 4.612 4.340 -0.001 0.000 0.284 45 R C -0.594 175.723 176.300 0.027 0.000 1.070 45 R CA 0.018 56.122 56.100 0.007 0.000 1.047 45 R CB 0.596 30.896 30.300 -0.000 0.000 1.016 45 R HN 0.593 nan 8.270 nan 0.000 0.477 46 N N -0.321 118.406 118.700 0.045 0.000 2.525 46 N HA 0.226 4.966 4.740 -0.001 0.000 0.288 46 N C -0.913 174.621 175.510 0.040 0.000 1.242 46 N CA -0.848 52.230 53.050 0.047 0.000 0.905 46 N CB 1.345 39.871 38.487 0.064 0.000 1.258 46 N HN 0.438 nan 8.380 nan 0.000 0.551 47 T N -1.299 113.277 114.554 0.037 0.000 4.320 47 T HA 0.274 4.623 4.350 -0.001 0.000 0.221 47 T C -1.253 173.467 174.700 0.034 0.000 0.896 47 T CA -0.403 61.715 62.100 0.031 0.000 0.928 47 T CB -1.676 67.208 68.868 0.026 0.000 1.369 47 T HN 0.675 nan 8.240 nan 0.000 0.836 48 D N -1.712 118.711 120.400 0.039 0.000 2.751 48 D HA 0.347 4.986 4.640 -0.001 0.000 0.236 48 D C 0.925 177.250 176.300 0.042 0.000 1.196 48 D CA -0.956 53.068 54.000 0.039 0.000 0.741 48 D CB 0.043 40.874 40.800 0.052 0.000 1.474 48 D HN -0.000 nan 8.370 nan 0.000 0.452 49 G N 0.403 109.223 108.800 0.032 0.000 2.659 49 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.219 49 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.219 49 G C 0.460 175.393 174.900 0.055 0.000 1.105 49 G CA 0.858 45.979 45.100 0.034 0.000 0.727 49 G HN 0.650 nan 8.290 nan 0.000 0.583 50 S N -0.698 115.045 115.700 0.071 0.000 2.580 50 S HA 0.558 5.028 4.470 -0.001 0.000 0.274 50 S C -0.239 174.439 174.600 0.130 0.000 1.329 50 S CA -0.488 57.779 58.200 0.110 0.000 1.036 50 S CB 1.864 65.141 63.200 0.128 0.000 0.919 50 S HN 0.024 nan 8.310 nan 0.000 0.515 51 T N 1.968 116.642 114.554 0.200 0.000 2.928 51 T HA 0.352 4.702 4.350 -0.001 0.000 0.296 51 T C -1.443 173.441 174.700 0.307 0.000 1.000 51 T CA -0.767 61.441 62.100 0.180 0.000 0.989 51 T CB 1.215 70.167 68.868 0.141 0.000 1.005 51 T HN 0.564 nan 8.240 nan 0.000 0.442 52 D N 2.097 122.604 120.400 0.178 0.000 2.304 52 D HA 0.362 5.002 4.640 -0.001 0.000 0.250 52 D C -0.696 175.725 176.300 0.201 0.000 1.107 52 D CA 0.189 54.337 54.000 0.247 0.000 0.885 52 D CB 0.722 41.624 40.800 0.171 0.000 1.192 52 D HN 0.379 nan 8.370 nan 0.000 0.436 53 Y N 0.326 120.698 120.300 0.121 0.000 2.446 53 Y HA 0.503 5.053 4.550 -0.001 0.000 0.345 53 Y C 1.143 177.107 175.900 0.106 0.000 0.984 53 Y CA -0.360 57.802 58.100 0.104 0.000 1.058 53 Y CB 2.004 40.521 38.460 0.095 0.000 1.220 53 Y HN 0.642 nan 8.280 nan 0.000 0.455 54 G N 2.033 110.970 108.800 0.228 0.000 2.750 54 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.228 54 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.228 54 G C 0.798 175.779 174.900 0.135 0.000 1.367 54 G CA -0.032 45.171 45.100 0.171 0.000 0.871 54 G HN 0.901 nan 8.290 nan 0.000 0.560 55 I N -0.439 120.200 120.570 0.114 0.000 2.399 55 I HA -0.093 4.076 4.170 -0.001 0.000 0.254 55 I C 2.048 178.196 176.117 0.052 0.000 1.146 55 I CA 1.789 63.141 61.300 0.086 0.000 1.412 55 I CB -0.123 37.917 38.000 0.068 0.000 1.076 55 I HN 0.387 nan 8.210 nan 0.000 0.432 56 L N 0.101 121.371 121.223 0.079 0.000 2.808 56 L HA 0.189 4.528 4.340 -0.001 0.000 0.246 56 L C -0.002 177.066 176.870 0.331 0.000 1.153 56 L CA -0.145 54.748 54.840 0.087 0.000 0.956 56 L CB 0.291 42.350 42.059 0.001 0.000 1.270 56 L HN 0.178 nan 8.230 nan 0.000 0.528 57 Q N 1.552 121.509 119.800 0.261 0.000 2.454 57 Q HA -0.176 4.163 4.340 -0.001 0.000 0.341 57 Q C -0.399 175.789 176.000 0.313 0.000 1.437 57 Q CA 0.782 56.752 55.803 0.280 0.000 0.935 57 Q CB -1.413 27.474 28.738 0.249 0.000 1.164 57 Q HN 0.295 nan 8.270 nan 0.000 0.373 58 I N 1.066 121.817 120.570 0.302 0.000 2.452 58 I HA 0.093 4.262 4.170 -0.001 0.000 0.287 58 I C 1.398 177.713 176.117 0.329 0.000 1.079 58 I CA -0.196 61.263 61.300 0.266 0.000 1.387 58 I CB 0.366 38.501 38.000 0.225 0.000 1.404 58 I HN 0.250 nan 8.210 nan 0.000 0.522 59 N N 4.131 123.051 118.700 0.368 0.000 2.454 59 N HA -0.065 4.674 4.740 -0.001 0.000 0.254 59 N C 0.969 176.669 175.510 0.317 0.000 1.228 59 N CA 0.305 53.580 53.050 0.375 0.000 0.900 59 N CB 1.033 39.773 38.487 0.422 0.000 1.089 59 N HN 0.676 nan 8.380 nan 0.000 0.449 60 S N 3.016 118.858 115.700 0.236 0.000 2.558 60 S HA 0.021 4.490 4.470 -0.001 0.000 0.217 60 S C 1.556 176.173 174.600 0.028 0.000 0.975 60 S CA -0.003 58.261 58.200 0.106 0.000 0.912 60 S CB 0.196 63.474 63.200 0.130 0.000 0.776 60 S HN 0.740 nan 8.310 nan 0.000 0.526 61 R N -0.902 119.624 120.500 0.043 0.000 2.254 61 R HA 0.258 4.598 4.340 -0.001 0.000 0.195 61 R C 1.024 177.077 176.300 -0.410 0.000 0.957 61 R CA 0.473 56.486 56.100 -0.144 0.000 1.024 61 R CB 0.045 30.293 30.300 -0.085 0.000 0.952 61 R HN 0.522 nan 8.270 nan 0.000 0.484 62 W N -2.006 119.126 121.300 -0.280 0.000 3.178 62 W HA 0.250 4.910 4.660 -0.000 0.000 0.241 62 W C 0.943 176.915 176.519 -0.913 0.000 1.122 62 W CA -0.429 56.497 57.345 -0.699 0.000 1.595 62 W CB 0.029 28.893 29.460 -0.992 0.000 0.918 62 W HN -0.007 nan 8.180 nan 0.000 0.700 63 W N -0.475 120.939 121.300 0.190 0.000 2.798 63 W HA 0.200 4.860 4.660 -0.000 0.000 0.260 63 W C 1.079 177.618 176.519 0.032 0.000 1.165 63 W CA 0.335 57.741 57.345 0.101 0.000 1.501 63 W CB -0.657 28.854 29.460 0.085 0.000 1.023 63 W HN -0.324 nan 8.180 nan 0.000 0.615 64 c N -0.224 118.477 118.600 0.167 0.000 2.710 64 c HA 0.725 5.295 4.570 -0.001 0.000 0.367 64 c C -0.326 173.736 174.090 -0.046 0.000 1.315 64 c CA -1.145 55.205 56.329 0.036 0.000 1.764 64 c CB 0.831 43.326 42.510 -0.025 0.000 2.182 64 c HN 0.228 nan 8.230 nan 0.000 0.491 65 N N 0.534 119.183 118.700 -0.085 0.000 2.479 65 N HA 0.348 5.087 4.740 -0.001 0.000 0.261 65 N C 0.104 175.540 175.510 -0.124 0.000 0.979 65 N CA -0.167 52.828 53.050 -0.093 0.000 0.930 65 N CB 0.971 39.416 38.487 -0.071 0.000 1.172 65 N HN 0.817 nan 8.380 nan 0.000 0.499 66 D N 2.647 122.979 120.400 -0.113 0.000 2.350 66 D HA 0.157 4.796 4.640 -0.001 0.000 0.213 66 D C 1.210 177.497 176.300 -0.021 0.000 1.031 66 D CA 0.600 54.542 54.000 -0.095 0.000 0.861 66 D CB -0.305 40.480 40.800 -0.024 0.000 0.926 66 D HN 0.731 nan 8.370 nan 0.000 0.520 67 G N 1.892 110.674 108.800 -0.029 0.000 2.212 67 G HA2 -0.397 3.562 3.960 -0.001 0.000 0.266 67 G HA3 -0.397 3.562 3.960 -0.001 0.000 0.266 67 G C 1.104 176.002 174.900 -0.003 0.000 0.978 67 G CA 0.515 45.605 45.100 -0.017 0.000 0.632 67 G HN 0.611 nan 8.290 nan 0.000 0.537 68 R N -0.427 120.081 120.500 0.013 0.000 2.535 68 R HA 0.378 4.718 4.340 -0.001 0.000 0.323 68 R C -0.227 176.083 176.300 0.017 0.000 0.979 68 R CA 0.346 56.458 56.100 0.020 0.000 1.120 68 R CB 0.217 30.542 30.300 0.041 0.000 1.306 68 R HN 0.237 nan 8.270 nan 0.000 0.540 69 T N 3.129 117.685 114.554 0.003 0.000 2.771 69 T HA 0.364 4.714 4.350 -0.001 0.000 0.281 69 T C -2.615 172.058 174.700 -0.044 0.000 0.982 69 T CA -1.674 60.422 62.100 -0.007 0.000 0.978 69 T CB 2.007 70.876 68.868 0.002 0.000 0.930 69 T HN -0.057 nan 8.240 nan 0.000 0.447 70 P HA 0.352 nan 4.420 nan 0.000 0.270 70 P C 0.807 178.042 177.300 -0.107 0.000 1.242 70 P CA 0.455 63.518 63.100 -0.063 0.000 0.768 70 P CB 0.340 32.014 31.700 -0.042 0.000 0.820 71 G N 2.053 110.770 108.800 -0.139 0.000 2.165 71 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.226 71 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.226 71 G C 0.356 175.068 174.900 -0.313 0.000 1.035 71 G CA -0.109 44.860 45.100 -0.219 0.000 0.744 71 G HN 0.677 nan 8.290 nan 0.000 0.501 72 S N -0.479 115.079 115.700 -0.237 0.000 2.537 72 S HA 0.433 4.902 4.470 -0.001 0.000 0.286 72 S C 1.786 176.199 174.600 -0.311 0.000 1.299 72 S CA 0.069 58.118 58.200 -0.252 0.000 1.067 72 S CB 0.493 63.602 63.200 -0.153 0.000 0.864 72 S HN 0.383 nan 8.310 nan 0.000 0.494 73 R N 2.968 123.222 120.500 -0.410 0.000 2.206 73 R HA 0.145 4.484 4.340 -0.001 0.000 0.198 73 R C 0.616 176.775 176.300 -0.236 0.000 0.986 73 R CA 0.235 56.094 56.100 -0.401 0.000 1.029 73 R CB -1.372 28.565 30.300 -0.605 0.000 0.966 73 R HN 0.843 nan 8.270 nan 0.000 0.487 74 N N 1.209 119.797 118.700 -0.186 0.000 2.714 74 N HA -0.161 4.579 4.740 -0.001 0.000 0.252 74 N C 0.415 175.905 175.510 -0.032 0.000 1.014 74 N CA 0.119 53.120 53.050 -0.082 0.000 0.735 74 N CB -0.701 37.744 38.487 -0.069 0.000 0.924 74 N HN 0.023 nan 8.380 nan 0.000 0.540 75 L N -0.944 120.255 121.223 -0.041 0.000 2.131 75 L HA -0.085 4.255 4.340 -0.001 0.000 0.210 75 L C 2.297 179.289 176.870 0.203 0.000 1.092 75 L CA 1.191 56.067 54.840 0.061 0.000 0.759 75 L CB -1.173 40.867 42.059 -0.031 0.000 0.903 75 L HN 0.598 nan 8.230 nan 0.000 0.435 76 c N -0.895 117.864 118.600 0.265 0.000 2.562 76 c HA 0.132 4.701 4.570 -0.001 0.000 0.266 76 c C 1.231 175.387 174.090 0.109 0.000 1.382 76 c CA -0.435 56.018 56.329 0.208 0.000 1.742 76 c CB -1.552 41.086 42.510 0.214 0.000 1.812 76 c HN 0.747 nan 8.230 nan 0.000 0.559 77 N N 0.283 119.030 118.700 0.078 0.000 2.641 77 N HA -0.214 4.526 4.740 -0.001 0.000 0.267 77 N C -1.091 174.435 175.510 0.026 0.000 1.087 77 N CA 0.586 53.657 53.050 0.034 0.000 0.731 77 N CB -1.094 37.411 38.487 0.031 0.000 0.886 77 N HN 0.569 nan 8.380 nan 0.000 0.547 78 I N 0.883 121.465 120.570 0.020 0.000 2.841 78 I HA 0.585 4.754 4.170 -0.001 0.000 0.298 78 I C -2.530 173.572 176.117 -0.025 0.000 1.304 78 I CA -1.828 59.474 61.300 0.004 0.000 1.019 78 I CB 2.302 40.314 38.000 0.020 0.000 1.282 78 I HN -0.020 nan 8.210 nan 0.000 0.432 79 P HA 0.193 nan 4.420 nan 0.000 0.285 79 P C 0.539 177.763 177.300 -0.127 0.000 1.259 79 P CA -0.135 62.921 63.100 -0.075 0.000 0.794 79 P CB 1.134 32.804 31.700 -0.049 0.000 0.940 80 c N 1.769 120.214 118.600 -0.258 0.000 2.401 80 c HA -0.107 4.463 4.570 -0.001 0.000 0.286 80 c C 2.748 176.643 174.090 -0.326 0.000 1.332 80 c CA 1.423 57.449 56.329 -0.506 0.000 1.795 80 c CB -1.920 39.821 42.510 -1.281 0.000 1.922 80 c HN 0.598 nan 8.230 nan 0.000 0.520 81 S N 0.825 116.438 115.700 -0.146 0.000 2.453 81 S HA 0.002 4.472 4.470 -0.001 0.000 0.231 81 S C 2.092 176.711 174.600 0.032 0.000 1.005 81 S CA 1.014 59.224 58.200 0.017 0.000 0.949 81 S CB -0.239 62.981 63.200 0.033 0.000 0.774 81 S HN 0.762 nan 8.310 nan 0.000 0.510 82 A N 1.424 124.244 122.820 -0.000 0.000 2.014 82 A HA 0.164 4.484 4.320 -0.001 0.000 0.218 82 A C 1.879 179.480 177.584 0.028 0.000 1.163 82 A CA 0.671 52.715 52.037 0.013 0.000 0.652 82 A CB -0.508 18.491 19.000 -0.001 0.000 0.808 82 A HN 0.467 nan 8.150 nan 0.000 0.449 83 L N -0.575 120.668 121.223 0.034 0.000 2.465 83 L HA 0.003 4.343 4.340 -0.001 0.000 0.224 83 L C 1.110 178.047 176.870 0.110 0.000 1.145 83 L CA 0.424 55.304 54.840 0.067 0.000 0.834 83 L CB -0.387 41.724 42.059 0.088 0.000 0.944 83 L HN 0.333 nan 8.230 nan 0.000 0.451 84 L N -0.706 120.593 121.223 0.126 0.000 2.715 84 L HA 0.103 4.443 4.340 -0.001 0.000 0.238 84 L C 1.085 178.013 176.870 0.096 0.000 1.212 84 L CA -0.219 54.705 54.840 0.139 0.000 1.017 84 L CB -0.139 42.026 42.059 0.176 0.000 1.269 84 L HN 0.095 nan 8.230 nan 0.000 0.452 85 S N -1.253 114.494 115.700 0.078 0.000 2.707 85 S HA 0.236 4.706 4.470 -0.001 0.000 0.276 85 S C 1.283 175.931 174.600 0.081 0.000 1.179 85 S CA -0.454 57.784 58.200 0.064 0.000 0.992 85 S CB 1.653 64.881 63.200 0.046 0.000 1.030 85 S HN 0.180 nan 8.310 nan 0.000 0.554 86 S N 0.752 116.491 115.700 0.066 0.000 2.528 86 S HA 0.108 4.578 4.470 -0.001 0.000 0.219 86 S C -0.047 174.629 174.600 0.127 0.000 0.985 86 S CA 0.036 58.279 58.200 0.071 0.000 0.914 86 S CB -0.210 62.988 63.200 -0.003 0.000 0.776 86 S HN 0.782 nan 8.310 nan 0.000 0.526 87 D N 1.293 121.752 120.400 0.099 0.000 2.233 87 D HA 0.230 4.869 4.640 -0.001 0.000 0.240 87 D C 1.085 177.419 176.300 0.057 0.000 1.074 87 D CA -0.589 53.471 54.000 0.101 0.000 0.838 87 D CB 0.654 41.489 40.800 0.060 0.000 1.124 87 D HN 0.230 nan 8.370 nan 0.000 0.475 88 I N 0.703 121.289 120.570 0.027 0.000 3.291 88 I HA -0.040 4.130 4.170 -0.001 0.000 0.279 88 I C 1.221 177.176 176.117 -0.270 0.000 1.294 88 I CA 0.037 61.274 61.300 -0.105 0.000 1.428 88 I CB -0.456 37.444 38.000 -0.167 0.000 1.070 88 I HN 0.214 nan 8.210 nan 0.000 0.478 89 T N 2.356 116.690 114.554 -0.367 0.000 2.602 89 T HA -0.355 3.995 4.350 -0.001 0.000 0.264 89 T C 2.082 176.628 174.700 -0.258 0.000 1.085 89 T CA 2.657 64.485 62.100 -0.452 0.000 1.164 89 T CB -0.568 68.168 68.868 -0.220 0.000 0.860 89 T HN 0.671 nan 8.240 nan 0.000 0.442 90 A N 0.593 123.331 122.820 -0.137 0.000 1.930 90 A HA -0.044 4.276 4.320 -0.001 0.000 0.217 90 A C 2.628 180.168 177.584 -0.073 0.000 1.175 90 A CA 1.937 53.925 52.037 -0.081 0.000 0.627 90 A CB -0.795 18.183 19.000 -0.036 0.000 0.815 90 A HN 0.435 nan 8.150 nan 0.000 0.443 91 S N -0.760 114.893 115.700 -0.078 0.000 2.402 91 S HA -0.083 4.386 4.470 -0.001 0.000 0.229 91 S C 1.869 176.410 174.600 -0.099 0.000 1.021 91 S CA 1.297 59.470 58.200 -0.046 0.000 0.974 91 S CB -0.255 62.927 63.200 -0.029 0.000 0.800 91 S HN 0.349 nan 8.310 nan 0.000 0.484 92 V N 2.651 122.443 119.914 -0.203 0.000 2.323 92 V HA -0.107 4.013 4.120 -0.001 0.000 0.244 92 V C 2.063 178.007 176.094 -0.250 0.000 1.041 92 V CA 1.365 63.493 62.300 -0.286 0.000 1.025 92 V CB -0.669 30.910 31.823 -0.407 0.000 0.656 92 V HN 0.431 nan 8.190 nan 0.000 0.451 93 N N -0.364 118.218 118.700 -0.197 0.000 2.166 93 N HA -0.188 4.552 4.740 -0.001 0.000 0.186 93 N C 1.870 177.330 175.510 -0.083 0.000 1.019 93 N CA 1.764 54.730 53.050 -0.139 0.000 0.856 93 N CB -0.799 37.631 38.487 -0.096 0.000 0.993 93 N HN 0.579 nan 8.380 nan 0.000 0.426 94 c N 1.000 119.571 118.600 -0.048 0.000 2.476 94 c HA 0.178 4.748 4.570 -0.001 0.000 0.278 94 c C 2.803 176.872 174.090 -0.035 0.000 1.274 94 c CA 0.967 57.295 56.329 -0.001 0.000 1.713 94 c CB -1.180 41.355 42.510 0.042 0.000 2.039 94 c HN 0.459 nan 8.230 nan 0.000 0.484 95 A N 0.480 123.296 122.820 -0.007 0.000 1.940 95 A HA -0.202 4.118 4.320 -0.001 0.000 0.219 95 A C 2.186 179.807 177.584 0.062 0.000 1.176 95 A CA 1.928 54.041 52.037 0.126 0.000 0.631 95 A CB -0.623 18.491 19.000 0.189 0.000 0.814 95 A HN 0.784 nan 8.150 nan 0.000 0.446 96 K N -0.663 119.664 120.400 -0.122 0.000 2.211 96 K HA -0.129 4.191 4.320 -0.001 0.000 0.203 96 K C 2.056 178.705 176.600 0.082 0.000 1.050 96 K CA 1.476 57.666 56.287 -0.162 0.000 0.945 96 K CB -0.055 32.173 32.500 -0.454 0.000 0.732 96 K HN 0.481 nan 8.250 nan 0.000 0.451 97 K N 1.401 121.815 120.400 0.023 0.000 2.076 97 K HA -0.011 4.309 4.320 -0.001 0.000 0.204 97 K C 1.786 178.387 176.600 0.001 0.000 1.051 97 K CA 0.795 57.116 56.287 0.058 0.000 0.949 97 K CB 0.057 32.604 32.500 0.078 0.000 0.726 97 K HN -0.015 nan 8.250 nan 0.000 0.443 98 I N 0.676 121.132 120.570 -0.191 0.000 2.226 98 I HA -0.157 4.013 4.170 -0.001 0.000 0.245 98 I C 0.343 176.357 176.117 -0.172 0.000 1.100 98 I CA 0.571 61.580 61.300 -0.485 0.000 1.374 98 I CB 0.050 37.509 38.000 -0.902 0.000 1.057 98 I HN -0.136 nan 8.210 nan 0.000 0.413 99 V N 2.365 122.314 119.914 0.058 0.000 2.287 99 V HA 0.011 4.131 4.120 -0.001 0.000 0.246 99 V C 1.381 177.581 176.094 0.177 0.000 1.165 99 V CA 0.482 62.886 62.300 0.174 0.000 1.088 99 V CB 0.102 32.170 31.823 0.408 0.000 1.242 99 V HN 0.417 nan 8.190 nan 0.000 0.497 100 S N 1.534 117.286 115.700 0.087 0.000 2.527 100 S HA 0.052 4.522 4.470 -0.001 0.000 0.222 100 S C 0.440 175.058 174.600 0.030 0.000 0.985 100 S CA 0.383 58.625 58.200 0.070 0.000 0.921 100 S CB -0.100 63.139 63.200 0.065 0.000 0.772 100 S HN 0.847 nan 8.310 nan 0.000 0.529 101 D N -1.672 118.749 120.400 0.034 0.000 2.768 101 D HA 0.398 5.038 4.640 -0.001 0.000 0.327 101 D C 0.801 177.126 176.300 0.041 0.000 1.302 101 D CA -0.256 53.748 54.000 0.007 0.000 0.897 101 D CB 0.342 41.144 40.800 0.004 0.000 1.420 101 D HN -0.051 nan 8.370 nan 0.000 0.494 102 G N -1.063 107.722 108.800 -0.026 0.000 2.708 102 G HA2 -0.100 3.860 3.960 -0.001 0.000 0.210 102 G HA3 -0.100 3.860 3.960 -0.001 0.000 0.210 102 G C 0.395 175.278 174.900 -0.027 0.000 1.141 102 G CA 0.109 45.142 45.100 -0.112 0.000 0.788 102 G HN 0.445 nan 8.290 nan 0.000 0.531 103 N N -0.367 118.389 118.700 0.093 0.000 2.160 103 N HA 0.038 4.778 4.740 -0.001 0.000 0.226 103 N C 1.910 177.480 175.510 0.099 0.000 1.256 103 N CA 0.435 53.562 53.050 0.129 0.000 0.890 103 N CB 0.961 39.491 38.487 0.071 0.000 1.116 103 N HN 0.228 nan 8.380 nan 0.000 0.517 104 G N 0.472 109.329 108.800 0.094 0.000 2.598 104 G HA2 -0.101 3.858 3.960 -0.001 0.000 0.215 104 G HA3 -0.101 3.858 3.960 -0.001 0.000 0.215 104 G C 1.392 176.194 174.900 -0.163 0.000 1.131 104 G CA 0.105 45.192 45.100 -0.021 0.000 0.785 104 G HN 0.184 nan 8.290 nan 0.000 0.539 105 M N 0.699 120.053 119.600 -0.410 0.000 2.632 105 M HA 0.015 4.495 4.480 -0.001 0.000 0.256 105 M C 1.630 177.764 176.300 -0.277 0.000 1.080 105 M CA 0.325 55.197 55.300 -0.714 0.000 1.084 105 M CB -0.147 31.176 32.600 -2.130 0.000 1.439 105 M HN 0.083 nan 8.290 nan 0.000 0.509 106 N N 0.996 119.638 118.700 -0.098 0.000 2.519 106 N HA -0.056 4.684 4.740 -0.001 0.000 0.186 106 N C 1.499 176.989 175.510 -0.034 0.000 1.062 106 N CA 0.905 54.015 53.050 0.100 0.000 0.910 106 N CB -0.128 38.417 38.487 0.096 0.000 0.958 106 N HN 0.331 nan 8.380 nan 0.000 0.445 107 A N -0.439 122.242 122.820 -0.233 0.000 2.121 107 A HA -0.082 4.237 4.320 -0.001 0.000 0.218 107 A C 0.431 177.664 177.584 -0.585 0.000 1.154 107 A CA 0.454 52.191 52.037 -0.500 0.000 0.679 107 A CB -0.139 18.336 19.000 -0.875 0.000 0.795 107 A HN 0.242 nan 8.150 nan 0.000 0.458 108 W N -0.305 120.957 121.300 -0.063 0.000 2.329 108 W HA 0.404 5.064 4.660 -0.000 0.000 0.312 108 W C 0.507 177.063 176.519 0.062 0.000 1.054 108 W CA -0.900 56.443 57.345 -0.004 0.000 1.245 108 W CB 1.343 30.793 29.460 -0.017 0.000 1.255 108 W HN -0.075 nan 8.180 nan 0.000 0.436 109 V N 3.581 123.600 119.914 0.175 0.000 2.407 109 V HA -0.304 3.816 4.120 -0.001 0.000 0.248 109 V C 2.265 178.409 176.094 0.083 0.000 1.055 109 V CA 2.592 64.957 62.300 0.108 0.000 1.049 109 V CB -0.936 30.919 31.823 0.054 0.000 0.662 109 V HN 0.702 nan 8.190 nan 0.000 0.455 110 A N -0.862 122.026 122.820 0.114 0.000 1.933 110 A HA -0.282 4.038 4.320 -0.001 0.000 0.218 110 A C 1.943 179.471 177.584 -0.093 0.000 1.175 110 A CA 1.971 54.004 52.037 -0.006 0.000 0.628 110 A CB -0.834 18.220 19.000 0.091 0.000 0.814 110 A HN 0.746 nan 8.150 nan 0.000 0.444 111 W N 0.510 121.771 121.300 -0.065 0.000 2.378 111 W HA -0.149 4.511 4.660 -0.001 0.000 0.313 111 W C 2.424 178.876 176.519 -0.110 0.000 1.197 111 W CA 1.992 59.269 57.345 -0.115 0.000 1.304 111 W CB -0.238 29.156 29.460 -0.111 0.000 1.148 111 W HN 0.255 nan 8.180 nan 0.000 0.494 112 R N 0.345 120.861 120.500 0.026 0.000 2.105 112 R HA -0.183 4.157 4.340 -0.001 0.000 0.239 112 R C 1.392 177.508 176.300 -0.307 0.000 1.135 112 R CA 2.098 58.097 56.100 -0.168 0.000 0.967 112 R CB -0.702 29.676 30.300 0.129 0.000 0.861 112 R HN 0.399 nan 8.270 nan 0.000 0.442 113 N N -1.047 117.507 118.700 -0.243 0.000 2.388 113 N HA 0.058 4.798 4.740 -0.001 0.000 0.176 113 N C 1.138 176.437 175.510 -0.352 0.000 1.062 113 N CA 0.153 53.054 53.050 -0.247 0.000 0.895 113 N CB 0.451 38.841 38.487 -0.163 0.000 1.018 113 N HN 0.098 nan 8.380 nan 0.000 0.456 114 R N -0.956 119.245 120.500 -0.499 0.000 2.419 114 R HA 0.312 4.652 4.340 -0.001 0.000 0.235 114 R C 0.672 176.638 176.300 -0.557 0.000 0.899 114 R CA 0.185 55.881 56.100 -0.674 0.000 1.048 114 R CB 0.438 29.922 30.300 -1.360 0.000 1.182 114 R HN 0.241 nan 8.270 nan 0.000 0.544 115 c N 0.427 118.679 118.600 -0.581 0.000 2.378 115 c HA 0.172 4.741 4.570 -0.001 0.000 0.389 115 c C 1.086 174.822 174.090 -0.591 0.000 1.394 115 c CA -0.427 55.602 56.329 -0.499 0.000 2.275 115 c CB 0.045 42.253 42.510 -0.504 0.000 2.567 115 c HN 0.250 nan 8.230 nan 0.000 0.556 116 K N 1.208 120.976 120.400 -1.053 0.000 2.466 116 K HA 0.301 4.621 4.320 -0.001 0.000 0.278 116 K C 1.083 177.466 176.600 -0.362 0.000 1.048 116 K CA 1.282 57.078 56.287 -0.819 0.000 1.088 116 K CB -0.234 31.618 32.500 -1.080 0.000 0.884 116 K HN 0.694 nan 8.250 nan 0.000 0.478 117 G N 2.392 111.080 108.800 -0.186 0.000 2.194 117 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.236 117 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.236 117 G C 0.135 174.997 174.900 -0.064 0.000 0.987 117 G CA 0.428 45.467 45.100 -0.102 0.000 0.635 117 G HN 0.850 nan 8.290 nan 0.000 0.520 118 T N -2.170 112.347 114.554 -0.060 0.000 2.949 118 T HA 0.570 4.920 4.350 -0.001 0.000 0.287 118 T C -0.289 174.435 174.700 0.040 0.000 1.034 118 T CA 0.245 62.341 62.100 -0.006 0.000 1.018 118 T CB 2.170 71.049 68.868 0.018 0.000 1.135 118 T HN 0.044 nan 8.240 nan 0.000 0.532 119 D N 1.375 121.806 120.400 0.051 0.000 2.600 119 D HA 0.121 4.760 4.640 -0.001 0.000 0.226 119 D C 1.687 178.062 176.300 0.124 0.000 1.119 119 D CA -0.307 53.732 54.000 0.065 0.000 1.051 119 D CB -0.442 40.373 40.800 0.025 0.000 1.106 119 D HN 0.523 nan 8.370 nan 0.000 0.491 120 V N 1.132 121.162 119.914 0.193 0.000 2.594 120 V HA -0.248 3.872 4.120 -0.001 0.000 0.253 120 V C 2.096 178.393 176.094 0.340 0.000 1.069 120 V CA 1.544 64.056 62.300 0.354 0.000 1.082 120 V CB -0.846 31.160 31.823 0.305 0.000 0.680 120 V HN 0.468 nan 8.190 nan 0.000 0.469 121 Q N 0.831 120.751 119.800 0.200 0.000 2.197 121 Q HA -0.225 4.114 4.340 -0.001 0.000 0.207 121 Q C 2.268 178.335 176.000 0.112 0.000 0.984 121 Q CA 2.065 57.961 55.803 0.155 0.000 0.869 121 Q CB -0.433 28.365 28.738 0.101 0.000 0.906 121 Q HN 0.780 nan 8.270 nan 0.000 0.426 122 A N -0.182 122.662 122.820 0.039 0.000 2.032 122 A HA -0.205 4.114 4.320 -0.001 0.000 0.221 122 A C 1.393 178.873 177.584 -0.174 0.000 1.165 122 A CA 1.360 53.336 52.037 -0.101 0.000 0.645 122 A CB -1.094 17.786 19.000 -0.201 0.000 0.807 122 A HN 0.664 nan 8.150 nan 0.000 0.453 123 W N -0.347 121.000 121.300 0.078 0.000 2.519 123 W HA 0.046 4.706 4.660 0.001 0.000 0.266 123 W C 1.596 178.157 176.519 0.070 0.000 1.253 123 W CA 1.015 58.415 57.345 0.091 0.000 1.274 123 W CB -0.064 29.471 29.460 0.125 0.000 1.114 123 W HN 0.542 nan 8.180 nan 0.000 0.596 124 I N -3.091 117.616 120.570 0.227 0.000 4.227 124 I HA 0.269 4.438 4.170 -0.001 0.000 0.334 124 I C 0.589 176.756 176.117 0.082 0.000 1.341 124 I CA -0.715 60.675 61.300 0.150 0.000 1.123 124 I CB -0.463 37.626 38.000 0.148 0.000 1.097 124 I HN -0.352 nan 8.210 nan 0.000 0.399 125 R N 2.408 122.941 120.500 0.056 0.000 2.484 125 R HA 0.388 4.728 4.340 -0.001 0.000 0.293 125 R C 1.182 177.492 176.300 0.018 0.000 1.023 125 R CA 0.877 56.994 56.100 0.028 0.000 1.037 125 R CB 0.070 30.375 30.300 0.007 0.000 0.951 125 R HN 0.616 nan 8.270 nan 0.000 0.418 126 G N 1.809 110.620 108.800 0.018 0.000 2.175 126 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.244 126 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.244 126 G C 0.202 175.114 174.900 0.020 0.000 0.982 126 G CA -0.187 44.922 45.100 0.014 0.000 0.641 126 G HN 0.623 nan 8.290 nan 0.000 0.527 127 c N 0.562 119.179 118.600 0.029 0.000 2.466 127 c HA 0.592 5.162 4.570 -0.001 0.000 0.379 127 c C 1.431 175.534 174.090 0.022 0.000 1.251 127 c CA -0.641 55.705 56.329 0.029 0.000 2.263 127 c CB 0.819 43.353 42.510 0.040 0.000 2.511 127 c HN 0.505 nan 8.230 nan 0.000 0.573 128 R N 2.143 122.653 120.500 0.016 0.000 2.606 128 R HA 0.358 4.698 4.340 -0.001 0.000 0.276 128 R C -0.605 175.702 176.300 0.010 0.000 1.416 128 R CA 0.408 56.514 56.100 0.011 0.000 1.064 128 R CB -0.631 29.674 30.300 0.007 0.000 1.117 128 R HN 0.618 nan 8.270 nan 0.000 0.543 129 L N 0.000 121.231 121.223 0.014 0.000 2.949 129 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 129 L CA 0.000 54.849 54.840 0.015 0.000 0.813 129 L CB 0.000 42.068 42.059 0.015 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502