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 1jis_1_A 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 0.000 176.642 176.600 0.071 0.000 0.988 1 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 1 K CB 0.000 32.433 32.500 -0.111 0.000 1.064 2 V N 5.042 124.973 119.914 0.029 0.000 2.350 2 V HA 0.425 4.538 4.120 -0.012 0.000 0.276 2 V C -0.263 175.878 176.094 0.079 0.000 1.028 2 V CA -0.563 61.815 62.300 0.130 0.000 0.860 2 V CB 0.368 32.256 31.823 0.108 0.000 0.990 2 V HN 0.536 nan 8.190 nan 0.000 0.453 3 F N 2.552 122.521 119.950 0.033 0.000 2.406 3 F HA 0.593 5.122 4.527 0.003 0.000 0.327 3 F C 1.255 176.971 175.800 -0.141 0.000 1.153 3 F CA 0.347 58.300 58.000 -0.079 0.000 1.218 3 F CB 0.800 39.694 39.000 -0.177 0.000 1.215 3 F HN 0.541 nan 8.300 nan 0.000 0.570 4 G N 1.225 110.033 108.800 0.012 0.000 2.476 4 G HA2 0.267 4.219 3.960 -0.012 0.000 0.286 4 G HA3 0.267 4.219 3.960 -0.012 0.000 0.286 4 G C 0.713 175.466 174.900 -0.245 0.000 1.177 4 G CA -0.603 44.465 45.100 -0.052 0.000 0.870 4 G HN 0.740 nan 8.290 nan 0.000 0.528 5 R N -0.078 120.283 120.500 -0.231 0.000 2.097 5 R HA -0.150 4.183 4.340 -0.012 0.000 0.236 5 R C 2.399 178.597 176.300 -0.170 0.000 1.135 5 R CA 2.334 58.256 56.100 -0.297 0.000 0.934 5 R CB -0.668 29.674 30.300 0.070 0.000 0.846 5 R HN 0.552 nan 8.270 nan 0.000 0.431 6 c N 0.470 119.038 118.600 -0.053 0.000 2.435 6 c HA -0.031 4.532 4.570 -0.012 0.000 0.279 6 c C 2.535 176.617 174.090 -0.014 0.000 1.321 6 c CA 0.747 57.066 56.329 -0.017 0.000 1.752 6 c CB -0.821 41.692 42.510 0.006 0.000 1.959 6 c HN 0.663 nan 8.230 nan 0.000 0.500 7 E N 0.722 120.921 120.200 -0.002 0.000 2.085 7 E HA -0.249 4.094 4.350 -0.012 0.000 0.194 7 E C 2.030 178.708 176.600 0.129 0.000 0.994 7 E CA 1.177 57.621 56.400 0.073 0.000 0.801 7 E CB -0.172 29.581 29.700 0.088 0.000 0.743 7 E HN 0.526 nan 8.360 nan 0.000 0.453 8 L N 0.694 121.929 121.223 0.019 0.000 2.072 8 L HA 0.024 4.356 4.340 -0.012 0.000 0.205 8 L C 2.274 179.041 176.870 -0.173 0.000 1.079 8 L CA 1.981 56.688 54.840 -0.221 0.000 0.752 8 L CB -0.666 41.084 42.059 -0.515 0.000 0.906 8 L HN 0.175 nan 8.230 nan 0.000 0.436 9 A N -0.235 122.521 122.820 -0.108 0.000 1.908 9 A HA -0.166 4.147 4.320 -0.012 0.000 0.218 9 A C 2.461 180.033 177.584 -0.020 0.000 1.181 9 A CA 1.994 54.008 52.037 -0.039 0.000 0.627 9 A CB -1.218 17.788 19.000 0.011 0.000 0.818 9 A HN 0.574 nan 8.150 nan 0.000 0.445 10 A N -0.287 122.530 122.820 -0.004 0.000 1.902 10 A HA 0.170 4.483 4.320 -0.012 0.000 0.217 10 A C 2.509 180.105 177.584 0.020 0.000 1.181 10 A CA 2.108 54.153 52.037 0.013 0.000 0.623 10 A CB -0.999 18.016 19.000 0.025 0.000 0.818 10 A HN 1.079 nan 8.150 nan 0.000 0.443 11 A N -0.629 122.209 122.820 0.031 0.000 1.898 11 A HA -0.088 4.225 4.320 -0.012 0.000 0.216 11 A C 2.258 179.884 177.584 0.069 0.000 1.181 11 A CA 1.762 53.845 52.037 0.077 0.000 0.620 11 A CB -0.510 18.524 19.000 0.057 0.000 0.819 11 A HN 0.531 nan 8.150 nan 0.000 0.442 12 M N -0.949 118.610 119.600 -0.069 0.000 2.132 12 M HA -0.114 4.359 4.480 -0.012 0.000 0.263 12 M C 2.271 178.521 176.300 -0.082 0.000 1.065 12 M CA 1.884 57.106 55.300 -0.130 0.000 1.122 12 M CB -0.274 32.213 32.600 -0.189 0.000 1.365 12 M HN 0.468 nan 8.290 nan 0.000 0.411 13 K N 0.386 120.762 120.400 -0.040 0.000 2.057 13 K HA -0.164 4.149 4.320 -0.012 0.000 0.207 13 K C 2.239 178.819 176.600 -0.033 0.000 1.049 13 K CA 1.199 57.471 56.287 -0.025 0.000 0.931 13 K CB -0.067 32.433 32.500 -0.000 0.000 0.714 13 K HN 0.121 nan 8.250 nan 0.000 0.440 14 R N 0.005 120.487 120.500 -0.031 0.000 2.120 14 R HA -0.111 4.221 4.340 -0.012 0.000 0.234 14 R C 0.888 177.075 176.300 -0.187 0.000 1.123 14 R CA 1.497 57.539 56.100 -0.096 0.000 0.975 14 R CB -0.165 30.070 30.300 -0.107 0.000 0.866 14 R HN 0.397 nan 8.270 nan 0.000 0.446 15 H N -1.451 117.545 119.070 -0.122 0.000 2.536 15 H HA 0.183 4.731 4.556 -0.014 0.000 0.276 15 H C 0.819 176.033 175.328 -0.191 0.000 1.019 15 H CA 0.673 56.628 56.048 -0.155 0.000 1.159 15 H CB 0.453 30.098 29.762 -0.194 0.000 1.373 15 H HN 0.492 nan 8.280 nan 0.000 0.584 16 G N 0.525 109.278 108.800 -0.077 0.000 2.176 16 G HA2 -0.286 3.667 3.960 -0.012 0.000 0.252 16 G HA3 -0.286 3.667 3.960 -0.012 0.000 0.252 16 G C 0.882 175.709 174.900 -0.123 0.000 1.024 16 G CA 0.454 45.511 45.100 -0.071 0.000 0.755 16 G HN 0.470 nan 8.290 nan 0.000 0.507 17 L N -0.363 120.715 121.223 -0.241 0.000 2.375 17 L HA 0.157 4.490 4.340 -0.012 0.000 0.215 17 L C 1.348 178.148 176.870 -0.118 0.000 1.108 17 L CA 0.302 54.873 54.840 -0.449 0.000 0.830 17 L CB -0.011 41.489 42.059 -0.930 0.000 0.959 17 L HN 0.281 nan 8.230 nan 0.000 0.457 18 D N 1.207 121.612 120.400 0.009 0.000 2.412 18 D HA -0.073 4.560 4.640 -0.012 0.000 0.257 18 D C 0.591 177.004 176.300 0.187 0.000 1.217 18 D CA 0.542 54.626 54.000 0.139 0.000 0.897 18 D CB 0.199 41.054 40.800 0.091 0.000 1.132 18 D HN 0.082 nan 8.370 nan 0.000 0.493 19 N N 2.198 121.059 118.700 0.268 0.000 2.878 19 N HA -0.306 4.427 4.740 -0.012 0.000 0.247 19 N C -0.632 175.016 175.510 0.231 0.000 1.021 19 N CA 0.360 53.537 53.050 0.212 0.000 0.873 19 N CB -1.819 36.737 38.487 0.115 0.000 1.128 19 N HN 0.547 nan 8.380 nan 0.000 0.571 20 Y N 2.864 123.300 120.300 0.228 0.000 2.650 20 Y HA 0.030 4.573 4.550 -0.011 0.000 0.331 20 Y C 1.298 177.390 175.900 0.320 0.000 1.165 20 Y CA 0.548 58.765 58.100 0.195 0.000 1.473 20 Y CB 0.383 38.892 38.460 0.081 0.000 1.224 20 Y HN 0.030 nan 8.280 nan 0.000 0.533 21 R N 3.867 124.185 120.500 -0.303 0.000 3.758 21 R HA -0.210 4.123 4.340 -0.012 0.000 0.299 21 R C 1.017 177.302 176.300 -0.026 0.000 1.182 21 R CA 1.001 57.032 56.100 -0.114 0.000 0.809 21 R CB -2.166 28.188 30.300 0.089 0.000 1.249 21 R HN 1.451 nan 8.270 nan 0.000 0.497 22 G N -1.513 107.260 108.800 -0.046 0.000 2.179 22 G HA2 -0.372 3.580 3.960 -0.012 0.000 0.260 22 G HA3 -0.372 3.580 3.960 -0.012 0.000 0.260 22 G C -0.224 174.536 174.900 -0.233 0.000 0.977 22 G CA 0.456 45.464 45.100 -0.154 0.000 0.641 22 G HN 0.358 nan 8.290 nan 0.000 0.533 23 Y N 2.481 122.848 120.300 0.111 0.000 2.404 23 Y HA 0.520 5.063 4.550 -0.012 0.000 0.344 23 Y C 1.271 177.285 175.900 0.192 0.000 0.970 23 Y CA -0.280 57.858 58.100 0.062 0.000 1.180 23 Y CB 1.016 39.371 38.460 -0.175 0.000 1.138 23 Y HN 0.385 nan 8.280 nan 0.000 0.510 24 S N 2.431 118.268 115.700 0.229 0.000 2.569 24 S HA -0.051 4.412 4.470 -0.012 0.000 0.274 24 S C 1.211 176.000 174.600 0.315 0.000 1.353 24 S CA -0.718 57.621 58.200 0.232 0.000 1.023 24 S CB 0.713 64.011 63.200 0.162 0.000 0.876 24 S HN 0.756 nan 8.310 nan 0.000 0.540 25 L N 3.071 124.472 121.223 0.296 0.000 2.081 25 L HA 0.043 4.376 4.340 -0.012 0.000 0.212 25 L C 2.475 179.512 176.870 0.277 0.000 1.080 25 L CA 2.474 57.503 54.840 0.315 0.000 0.754 25 L CB -1.588 40.584 42.059 0.188 0.000 0.893 25 L HN 1.023 nan 8.230 nan 0.000 0.433 26 G N -0.936 108.006 108.800 0.237 0.000 2.450 26 G HA2 -0.323 3.630 3.960 -0.012 0.000 0.220 26 G HA3 -0.323 3.630 3.960 -0.012 0.000 0.220 26 G C 1.510 176.538 174.900 0.213 0.000 1.130 26 G CA 0.858 46.117 45.100 0.265 0.000 0.760 26 G HN 0.482 nan 8.290 nan 0.000 0.557 27 N N 0.269 119.069 118.700 0.167 0.000 2.084 27 N HA -0.119 4.613 4.740 -0.012 0.000 0.190 27 N C 2.010 177.431 175.510 -0.149 0.000 1.030 27 N CA 1.333 54.434 53.050 0.084 0.000 0.849 27 N CB -0.329 38.158 38.487 0.001 0.000 1.012 27 N HN 0.594 nan 8.380 nan 0.000 0.423 28 W N 1.191 122.445 121.300 -0.077 0.000 2.388 28 W HA -0.039 4.614 4.660 -0.012 0.000 0.294 28 W C 2.333 178.722 176.519 -0.216 0.000 1.212 28 W CA 0.098 57.303 57.345 -0.234 0.000 1.271 28 W CB -0.694 28.631 29.460 -0.224 0.000 1.126 28 W HN -0.177 nan 8.180 nan 0.000 0.535 29 V N -0.576 119.382 119.914 0.073 0.000 2.453 29 V HA -0.301 3.811 4.120 -0.012 0.000 0.247 29 V C 2.150 178.079 176.094 -0.276 0.000 1.048 29 V CA 1.654 63.954 62.300 -0.000 0.000 1.049 29 V CB -1.078 30.803 31.823 0.097 0.000 0.672 29 V HN 0.422 nan 8.190 nan 0.000 0.457 30 c N 0.511 118.808 118.600 -0.504 0.000 2.446 30 c HA -0.068 4.494 4.570 -0.012 0.000 0.277 30 c C 3.088 176.877 174.090 -0.501 0.000 1.275 30 c CA 0.871 56.609 56.329 -0.984 0.000 1.727 30 c CB -1.143 41.011 42.510 -0.592 0.000 2.010 30 c HN 0.572 nan 8.230 nan 0.000 0.486 31 A N 0.384 123.077 122.820 -0.212 0.000 1.902 31 A HA 0.099 4.411 4.320 -0.012 0.000 0.217 31 A C 2.476 179.926 177.584 -0.223 0.000 1.181 31 A CA 2.236 54.185 52.037 -0.148 0.000 0.623 31 A CB -1.152 17.647 19.000 -0.335 0.000 0.818 31 A HN 0.834 nan 8.150 nan 0.000 0.443 32 A N 0.055 122.736 122.820 -0.232 0.000 1.902 32 A HA -0.154 4.159 4.320 -0.012 0.000 0.217 32 A C 2.061 179.437 177.584 -0.346 0.000 1.181 32 A CA 2.411 54.353 52.037 -0.158 0.000 0.623 32 A CB -0.452 18.560 19.000 0.020 0.000 0.818 32 A HN 0.492 nan 8.150 nan 0.000 0.443 33 K N -0.459 119.516 120.400 -0.708 0.000 2.020 33 K HA -0.149 4.163 4.320 -0.012 0.000 0.212 33 K C 1.289 177.340 176.600 -0.915 0.000 1.050 33 K CA 2.097 57.543 56.287 -1.401 0.000 0.929 33 K CB -0.698 30.715 32.500 -1.811 0.000 0.714 33 K HN 0.359 nan 8.250 nan 0.000 0.443 34 F N 1.075 120.790 119.950 -0.392 0.000 2.615 34 F HA 0.133 4.654 4.527 -0.010 0.000 0.297 34 F C 2.063 177.785 175.800 -0.130 0.000 1.124 34 F CA 0.544 58.413 58.000 -0.219 0.000 1.451 34 F CB -0.059 38.845 39.000 -0.160 0.000 1.103 34 F HN 0.107 nan 8.300 nan 0.000 0.569 35 E N -0.356 119.852 120.200 0.013 0.000 2.122 35 E HA -0.038 4.305 4.350 -0.012 0.000 0.190 35 E C 1.874 178.483 176.600 0.015 0.000 0.977 35 E CA 1.508 57.939 56.400 0.051 0.000 0.820 35 E CB -0.145 29.594 29.700 0.065 0.000 0.770 35 E HN 0.403 nan 8.360 nan 0.000 0.462 36 S N -0.873 114.796 115.700 -0.050 0.000 2.817 36 S HA 0.094 4.556 4.470 -0.012 0.000 0.262 36 S C 0.390 174.947 174.600 -0.073 0.000 1.051 36 S CA 0.164 58.346 58.200 -0.029 0.000 1.185 36 S CB 0.189 63.397 63.200 0.013 0.000 1.152 36 S HN 0.083 nan 8.310 nan 0.000 0.653 37 N N 1.168 119.733 118.700 -0.225 0.000 2.758 37 N HA -0.215 4.517 4.740 -0.012 0.000 0.248 37 N C -0.423 174.983 175.510 -0.173 0.000 1.076 37 N CA 0.851 53.700 53.050 -0.335 0.000 0.696 37 N CB -2.415 35.989 38.487 -0.138 0.000 0.979 37 N HN 0.550 nan 8.380 nan 0.000 0.550 38 F N -3.868 116.056 119.950 -0.043 0.000 3.006 38 F HA -0.284 4.235 4.527 -0.012 0.000 0.289 38 F C 0.811 176.669 175.800 0.097 0.000 0.772 38 F CA 0.839 58.844 58.000 0.008 0.000 1.162 38 F CB -2.085 36.947 39.000 0.054 0.000 1.382 38 F HN 0.463 nan 8.300 nan 0.000 0.406 39 N N 0.797 119.622 118.700 0.208 0.000 2.437 39 N HA 0.291 5.024 4.740 -0.012 0.000 0.259 39 N C 1.159 176.758 175.510 0.149 0.000 0.983 39 N CA 0.540 53.694 53.050 0.172 0.000 0.937 39 N CB 1.231 39.781 38.487 0.104 0.000 1.122 39 N HN 0.192 nan 8.380 nan 0.000 0.499 40 T N 0.707 115.370 114.554 0.181 0.000 2.962 40 T HA -0.113 4.230 4.350 -0.012 0.000 0.270 40 T C 0.940 175.708 174.700 0.115 0.000 1.088 40 T CA 1.165 63.353 62.100 0.146 0.000 1.127 40 T CB -0.080 68.896 68.868 0.179 0.000 0.883 40 T HN 0.582 nan 8.240 nan 0.000 0.493 41 Q N 0.819 120.680 119.800 0.101 0.000 2.320 41 Q HA 0.463 4.796 4.340 -0.012 0.000 0.201 41 Q C 0.745 176.787 176.000 0.070 0.000 0.910 41 Q CA -0.241 55.614 55.803 0.087 0.000 0.946 41 Q CB 0.179 28.959 28.738 0.070 0.000 1.062 41 Q HN 0.691 nan 8.270 nan 0.000 0.503 42 A N 1.802 124.660 122.820 0.063 0.000 2.477 42 A HA 0.311 4.624 4.320 -0.012 0.000 0.246 42 A C 0.389 177.971 177.584 -0.003 0.000 1.078 42 A CA 0.243 52.299 52.037 0.031 0.000 0.770 42 A CB 0.186 19.205 19.000 0.032 0.000 1.011 42 A HN 0.226 nan 8.150 nan 0.000 0.494 43 T N 0.121 114.640 114.554 -0.058 0.000 2.916 43 T HA 0.691 5.034 4.350 -0.012 0.000 0.305 43 T C -0.926 173.687 174.700 -0.145 0.000 1.119 43 T CA -0.958 61.031 62.100 -0.184 0.000 1.008 43 T CB 1.344 70.071 68.868 -0.236 0.000 1.129 43 T HN 0.623 nan 8.240 nan 0.000 0.480 44 N N 0.269 118.858 118.700 -0.184 0.000 2.425 44 N HA 0.474 5.207 4.740 -0.012 0.000 0.289 44 N C -1.248 174.193 175.510 -0.115 0.000 1.074 44 N CA -0.793 52.194 53.050 -0.104 0.000 0.905 44 N CB 2.454 40.913 38.487 -0.047 0.000 1.586 44 N HN 0.646 nan 8.380 nan 0.000 0.490 45 R N 1.410 121.862 120.500 -0.080 0.000 2.404 45 R HA 0.415 4.748 4.340 -0.012 0.000 0.291 45 R C -0.762 175.523 176.300 -0.025 0.000 1.025 45 R CA -0.330 55.735 56.100 -0.058 0.000 0.991 45 R CB 0.538 30.811 30.300 -0.044 0.000 1.053 45 R HN 0.617 nan 8.270 nan 0.000 0.479 46 N N -0.376 118.316 118.700 -0.012 0.000 2.477 46 N HA 0.133 4.866 4.740 -0.012 0.000 0.284 46 N C 0.685 176.195 175.510 -0.000 0.000 1.182 46 N CA -0.447 52.605 53.050 0.003 0.000 0.949 46 N CB 1.518 40.016 38.487 0.019 0.000 1.204 46 N HN 0.670 nan 8.380 nan 0.000 0.526 47 T N -2.712 111.844 114.554 0.004 0.000 2.803 47 T HA -0.214 4.128 4.350 -0.012 0.000 0.269 47 T C 1.074 175.772 174.700 -0.004 0.000 1.052 47 T CA 1.349 63.449 62.100 0.001 0.000 1.136 47 T CB -0.386 68.485 68.868 0.005 0.000 0.864 47 T HN 0.701 nan 8.240 nan 0.000 0.467 48 D N 1.249 121.647 120.400 -0.004 0.000 2.352 48 D HA 0.190 4.823 4.640 -0.012 0.000 0.232 48 D C 1.660 177.942 176.300 -0.031 0.000 1.055 48 D CA 0.639 54.629 54.000 -0.017 0.000 0.891 48 D CB -0.812 39.977 40.800 -0.018 0.000 0.897 48 D HN 0.641 nan 8.370 nan 0.000 0.529 49 G N 0.072 108.859 108.800 -0.021 0.000 2.225 49 G HA2 -0.304 3.648 3.960 -0.012 0.000 0.254 49 G HA3 -0.304 3.648 3.960 -0.012 0.000 0.254 49 G C 0.478 175.367 174.900 -0.017 0.000 0.988 49 G CA 0.511 45.598 45.100 -0.022 0.000 0.625 49 G HN 0.839 nan 8.290 nan 0.000 0.527 50 S N -0.399 115.289 115.700 -0.021 0.000 2.645 50 S HA 0.762 5.224 4.470 -0.012 0.000 0.266 50 S C -0.023 174.593 174.600 0.026 0.000 1.258 50 S CA 0.691 58.891 58.200 0.000 0.000 0.990 50 S CB 2.073 65.259 63.200 -0.024 0.000 0.967 50 S HN 0.736 nan 8.310 nan 0.000 0.556 51 T N 1.256 115.858 114.554 0.081 0.000 2.909 51 T HA 0.483 4.825 4.350 -0.012 0.000 0.299 51 T C -1.647 173.046 174.700 -0.013 0.000 1.073 51 T CA -0.739 61.339 62.100 -0.037 0.000 0.999 51 T CB 1.466 70.241 68.868 -0.155 0.000 1.098 51 T HN 0.635 nan 8.240 nan 0.000 0.477 52 D N 1.375 121.681 120.400 -0.156 0.000 2.168 52 D HA 0.467 5.099 4.640 -0.012 0.000 0.246 52 D C -0.968 175.212 176.300 -0.200 0.000 1.050 52 D CA -0.048 53.950 54.000 -0.003 0.000 0.857 52 D CB 1.218 42.045 40.800 0.045 0.000 1.169 52 D HN 0.399 nan 8.370 nan 0.000 0.453 53 Y N 0.022 120.380 120.300 0.098 0.000 2.462 53 Y HA 0.524 5.066 4.550 -0.014 0.000 0.346 53 Y C 1.034 176.982 175.900 0.080 0.000 0.976 53 Y CA -0.558 57.590 58.100 0.080 0.000 1.044 53 Y CB 2.183 40.687 38.460 0.073 0.000 1.230 53 Y HN 0.649 nan 8.280 nan 0.000 0.455 54 G N 1.126 110.048 108.800 0.203 0.000 2.760 54 G HA2 -0.233 3.720 3.960 -0.012 0.000 0.246 54 G HA3 -0.233 3.720 3.960 -0.012 0.000 0.246 54 G C 0.374 175.331 174.900 0.095 0.000 1.359 54 G CA -0.198 44.985 45.100 0.138 0.000 0.861 54 G HN 0.868 nan 8.290 nan 0.000 0.541 55 I N -1.675 118.930 120.570 0.057 0.000 2.335 55 I HA 0.053 4.216 4.170 -0.012 0.000 0.251 55 I C 2.225 178.346 176.117 0.006 0.000 1.129 55 I CA 1.731 63.044 61.300 0.023 0.000 1.402 55 I CB -0.568 37.406 38.000 -0.044 0.000 1.069 55 I HN 0.378 nan 8.210 nan 0.000 0.424 56 L N 0.509 121.753 121.223 0.035 0.000 2.769 56 L HA 0.247 4.580 4.340 -0.012 0.000 0.240 56 L C 0.130 177.178 176.870 0.298 0.000 1.163 56 L CA -0.127 54.754 54.840 0.068 0.000 0.962 56 L CB -0.233 41.836 42.059 0.017 0.000 1.258 56 L HN 0.240 nan 8.230 nan 0.000 0.513 57 Q N 1.277 121.207 119.800 0.216 0.000 2.437 57 Q HA -0.186 4.146 4.340 -0.012 0.000 0.354 57 Q C -0.207 175.958 176.000 0.276 0.000 1.402 57 Q CA 0.980 56.918 55.803 0.226 0.000 1.020 57 Q CB -1.558 27.298 28.738 0.196 0.000 1.220 57 Q HN 0.499 nan 8.270 nan 0.000 0.368 58 I N 1.208 121.946 120.570 0.280 0.000 2.471 58 I HA 0.059 4.222 4.170 -0.012 0.000 0.286 58 I C 1.305 177.631 176.117 0.349 0.000 1.079 58 I CA -0.025 61.430 61.300 0.257 0.000 1.398 58 I CB 0.552 38.674 38.000 0.203 0.000 1.403 58 I HN 0.199 nan 8.210 nan 0.000 0.530 59 N N 3.976 122.911 118.700 0.392 0.000 2.520 59 N HA -0.001 4.732 4.740 -0.012 0.000 0.273 59 N C 0.996 176.724 175.510 0.364 0.000 1.155 59 N CA -0.040 53.243 53.050 0.388 0.000 0.967 59 N CB 1.267 39.983 38.487 0.383 0.000 1.092 59 N HN 0.711 nan 8.380 nan 0.000 0.457 60 S N 3.298 119.155 115.700 0.262 0.000 2.522 60 S HA -0.072 4.391 4.470 -0.012 0.000 0.227 60 S C 1.716 176.282 174.600 -0.056 0.000 0.986 60 S CA 0.257 58.536 58.200 0.132 0.000 0.929 60 S CB 0.012 63.322 63.200 0.183 0.000 0.769 60 S HN 0.715 nan 8.310 nan 0.000 0.529 61 R N -0.117 120.273 120.500 -0.184 0.000 2.115 61 R HA -0.014 4.319 4.340 -0.012 0.000 0.230 61 R C 0.999 176.827 176.300 -0.787 0.000 1.111 61 R CA 1.747 57.491 56.100 -0.592 0.000 0.976 61 R CB -0.072 29.691 30.300 -0.896 0.000 0.870 61 R HN 0.657 nan 8.270 nan 0.000 0.445 62 W N -3.017 118.102 121.300 -0.301 0.000 2.974 62 W HA 0.298 4.950 4.660 -0.013 0.000 0.250 62 W C 1.073 177.146 176.519 -0.743 0.000 1.074 62 W CA -0.825 56.134 57.345 -0.644 0.000 1.410 62 W CB -0.345 28.480 29.460 -1.057 0.000 0.846 62 W HN -0.029 nan 8.180 nan 0.000 0.680 63 W N 0.821 122.241 121.300 0.201 0.000 2.762 63 W HA 0.283 4.936 4.660 -0.012 0.000 0.265 63 W C 0.862 177.409 176.519 0.046 0.000 1.263 63 W CA 0.310 57.721 57.345 0.111 0.000 1.411 63 W CB -0.222 29.298 29.460 0.100 0.000 1.065 63 W HN -0.259 nan 8.180 nan 0.000 0.609 64 c N -0.773 117.932 118.600 0.175 0.000 3.171 64 c HA 0.665 5.227 4.570 -0.012 0.000 0.308 64 c C -0.689 173.385 174.090 -0.027 0.000 1.334 64 c CA -1.380 54.981 56.329 0.053 0.000 1.473 64 c CB 1.023 43.534 42.510 0.002 0.000 1.866 64 c HN 0.160 nan 8.230 nan 0.000 0.465 65 N N 0.852 119.515 118.700 -0.062 0.000 2.424 65 N HA 0.486 5.218 4.740 -0.012 0.000 0.271 65 N C -0.008 175.437 175.510 -0.110 0.000 0.985 65 N CA -0.084 52.922 53.050 -0.072 0.000 0.921 65 N CB 1.053 39.509 38.487 -0.051 0.000 1.149 65 N HN 0.856 nan 8.380 nan 0.000 0.492 66 D N 2.259 122.604 120.400 -0.091 0.000 2.469 66 D HA 0.189 4.822 4.640 -0.012 0.000 0.215 66 D C 1.066 177.353 176.300 -0.022 0.000 1.154 66 D CA 0.142 54.093 54.000 -0.081 0.000 0.832 66 D CB -0.400 40.372 40.800 -0.046 0.000 1.008 66 D HN 0.705 nan 8.370 nan 0.000 0.506 67 G N 2.223 111.006 108.800 -0.028 0.000 2.196 67 G HA2 -0.399 3.554 3.960 -0.012 0.000 0.268 67 G HA3 -0.399 3.554 3.960 -0.012 0.000 0.268 67 G C 0.907 175.801 174.900 -0.011 0.000 0.975 67 G CA 0.668 45.757 45.100 -0.019 0.000 0.648 67 G HN 0.664 nan 8.290 nan 0.000 0.538 68 R N -1.040 119.459 120.500 -0.001 0.000 2.616 68 R HA 0.412 4.744 4.340 -0.012 0.000 0.427 68 R C -0.387 175.907 176.300 -0.010 0.000 1.030 68 R CA 0.265 56.365 56.100 0.001 0.000 1.133 68 R CB 0.087 30.399 30.300 0.020 0.000 1.444 68 R HN 0.150 nan 8.270 nan 0.000 0.578 69 T N 2.832 117.368 114.554 -0.030 0.000 3.060 69 T HA 0.345 4.687 4.350 -0.012 0.000 0.367 69 T C -2.619 172.028 174.700 -0.089 0.000 1.229 69 T CA -1.507 60.557 62.100 -0.060 0.000 1.104 69 T CB 1.614 70.441 68.868 -0.070 0.000 1.083 69 T HN 0.018 nan 8.240 nan 0.000 0.524 70 P HA 0.194 nan 4.420 nan 0.000 0.264 70 P C 1.109 178.338 177.300 -0.118 0.000 1.183 70 P CA 0.835 63.885 63.100 -0.084 0.000 0.763 70 P CB 0.304 31.964 31.700 -0.066 0.000 0.807 71 G N 1.846 110.581 108.800 -0.108 0.000 2.258 71 G HA2 -0.239 3.713 3.960 -0.012 0.000 0.274 71 G HA3 -0.239 3.713 3.960 -0.012 0.000 0.274 71 G C 0.310 175.095 174.900 -0.191 0.000 1.021 71 G CA 0.403 45.427 45.100 -0.127 0.000 0.798 71 G HN 0.782 nan 8.290 nan 0.000 0.507 72 S N -1.139 114.445 115.700 -0.194 0.000 2.646 72 S HA 0.809 5.271 4.470 -0.012 0.000 0.276 72 S C 0.430 174.917 174.600 -0.188 0.000 1.222 72 S CA -0.700 57.342 58.200 -0.264 0.000 1.014 72 S CB 1.894 64.954 63.200 -0.233 0.000 0.991 72 S HN 0.579 nan 8.310 nan 0.000 0.533 73 R N 0.815 121.194 120.500 -0.203 0.000 2.674 73 R HA 0.481 4.813 4.340 -0.012 0.000 0.266 73 R C -0.493 175.747 176.300 -0.101 0.000 1.016 73 R CA -0.783 55.247 56.100 -0.117 0.000 1.062 73 R CB 0.399 30.650 30.300 -0.082 0.000 1.142 73 R HN 0.710 nan 8.270 nan 0.000 0.517 74 N N 1.594 120.261 118.700 -0.055 0.000 2.757 74 N HA 0.139 4.871 4.740 -0.012 0.000 0.296 74 N C 0.289 175.813 175.510 0.023 0.000 1.874 74 N CA -0.060 52.982 53.050 -0.013 0.000 0.885 74 N CB 0.293 38.773 38.487 -0.013 0.000 1.242 74 N HN 0.615 nan 8.380 nan 0.000 0.488 75 L N -0.721 120.510 121.223 0.012 0.000 2.127 75 L HA -0.165 4.167 4.340 -0.012 0.000 0.211 75 L C 1.434 178.424 176.870 0.199 0.000 1.089 75 L CA 1.023 55.909 54.840 0.077 0.000 0.757 75 L CB -0.212 41.824 42.059 -0.039 0.000 0.899 75 L HN 0.458 nan 8.230 nan 0.000 0.434 76 c N -0.685 118.066 118.600 0.252 0.000 2.626 76 c HA 0.105 4.668 4.570 -0.012 0.000 0.266 76 c C 1.342 175.495 174.090 0.105 0.000 1.317 76 c CA -0.576 55.873 56.329 0.200 0.000 1.716 76 c CB -1.422 41.218 42.510 0.216 0.000 1.819 76 c HN 0.628 nan 8.230 nan 0.000 0.578 77 N N 1.542 120.291 118.700 0.081 0.000 2.714 77 N HA -0.189 4.544 4.740 -0.012 0.000 0.253 77 N C -0.658 174.869 175.510 0.028 0.000 1.024 77 N CA 1.323 54.399 53.050 0.042 0.000 0.726 77 N CB -1.117 37.393 38.487 0.037 0.000 0.908 77 N HN 0.785 nan 8.380 nan 0.000 0.542 78 I N -3.491 117.093 120.570 0.023 0.000 2.918 78 I HA 0.661 4.824 4.170 -0.012 0.000 0.301 78 I C -2.797 173.304 176.117 -0.026 0.000 1.312 78 I CA -2.035 59.266 61.300 0.001 0.000 1.007 78 I CB 2.652 40.656 38.000 0.006 0.000 1.281 78 I HN -0.225 nan 8.210 nan 0.000 0.440 79 P HA 0.171 nan 4.420 nan 0.000 0.279 79 P C 0.431 177.649 177.300 -0.137 0.000 1.239 79 P CA -0.211 62.840 63.100 -0.082 0.000 0.789 79 P CB 1.523 33.187 31.700 -0.062 0.000 0.933 80 c N 1.606 120.049 118.600 -0.263 0.000 2.411 80 c HA -0.129 4.434 4.570 -0.012 0.000 0.279 80 c C 2.968 176.840 174.090 -0.364 0.000 1.288 80 c CA 1.756 57.793 56.329 -0.486 0.000 1.764 80 c CB -1.918 39.869 42.510 -1.205 0.000 1.974 80 c HN 0.717 nan 8.230 nan 0.000 0.498 81 S N 1.953 117.518 115.700 -0.225 0.000 2.419 81 S HA -0.128 4.334 4.470 -0.012 0.000 0.235 81 S C 1.886 176.471 174.600 -0.025 0.000 1.019 81 S CA 1.348 59.506 58.200 -0.070 0.000 0.982 81 S CB -0.494 62.687 63.200 -0.031 0.000 0.789 81 S HN 0.662 nan 8.310 nan 0.000 0.490 82 A N 1.617 124.411 122.820 -0.042 0.000 2.067 82 A HA 0.247 4.560 4.320 -0.012 0.000 0.219 82 A C 2.088 179.672 177.584 0.000 0.000 1.158 82 A CA 0.924 52.952 52.037 -0.015 0.000 0.661 82 A CB -0.696 18.292 19.000 -0.020 0.000 0.801 82 A HN 0.584 nan 8.150 nan 0.000 0.452 83 L N -0.742 120.483 121.223 0.003 0.000 2.610 83 L HA 0.074 4.406 4.340 -0.012 0.000 0.232 83 L C 1.293 178.211 176.870 0.080 0.000 1.149 83 L CA 0.191 55.056 54.840 0.042 0.000 0.872 83 L CB -0.159 41.945 42.059 0.074 0.000 0.992 83 L HN 0.360 nan 8.230 nan 0.000 0.447 84 L N -1.848 119.425 121.223 0.083 0.000 2.640 84 L HA 0.155 4.488 4.340 -0.012 0.000 0.230 84 L C 1.327 178.245 176.870 0.079 0.000 1.123 84 L CA -0.177 54.724 54.840 0.102 0.000 0.900 84 L CB 0.220 42.353 42.059 0.123 0.000 1.146 84 L HN 0.064 nan 8.230 nan 0.000 0.484 85 S N 0.128 115.863 115.700 0.058 0.000 2.573 85 S HA -0.018 4.445 4.470 -0.012 0.000 0.277 85 S C 1.544 176.192 174.600 0.080 0.000 1.346 85 S CA 0.204 58.436 58.200 0.054 0.000 1.034 85 S CB 1.014 64.234 63.200 0.034 0.000 0.879 85 S HN 0.398 nan 8.310 nan 0.000 0.528 86 S N 1.658 117.404 115.700 0.076 0.000 2.481 86 S HA -0.021 4.441 4.470 -0.012 0.000 0.231 86 S C 0.432 175.122 174.600 0.150 0.000 0.996 86 S CA 0.328 58.592 58.200 0.106 0.000 0.942 86 S CB -0.251 62.965 63.200 0.027 0.000 0.768 86 S HN 0.778 nan 8.310 nan 0.000 0.520 87 D N 2.119 122.572 120.400 0.089 0.000 2.347 87 D HA 0.178 4.810 4.640 -0.012 0.000 0.235 87 D C 1.095 177.399 176.300 0.007 0.000 1.149 87 D CA -0.601 53.441 54.000 0.070 0.000 0.850 87 D CB 0.827 41.655 40.800 0.046 0.000 1.061 87 D HN 0.470 nan 8.370 nan 0.000 0.487 88 I N 0.986 121.518 120.570 -0.064 0.000 3.444 88 I HA -0.051 4.112 4.170 -0.012 0.000 0.287 88 I C 1.282 177.195 176.117 -0.341 0.000 1.302 88 I CA -0.114 61.058 61.300 -0.213 0.000 1.368 88 I CB -0.263 37.529 38.000 -0.346 0.000 1.048 88 I HN 0.087 nan 8.210 nan 0.000 0.487 89 T N 2.137 116.500 114.554 -0.318 0.000 2.620 89 T HA -0.295 4.047 4.350 -0.012 0.000 0.267 89 T C 2.161 176.761 174.700 -0.166 0.000 1.044 89 T CA 2.355 64.297 62.100 -0.264 0.000 1.161 89 T CB -0.407 68.460 68.868 -0.002 0.000 0.862 89 T HN 0.663 nan 8.240 nan 0.000 0.438 90 A N 1.087 123.848 122.820 -0.099 0.000 1.908 90 A HA -0.116 4.197 4.320 -0.012 0.000 0.218 90 A C 2.650 180.184 177.584 -0.083 0.000 1.181 90 A CA 2.117 54.115 52.037 -0.066 0.000 0.627 90 A CB -0.930 18.051 19.000 -0.032 0.000 0.818 90 A HN 0.450 nan 8.150 nan 0.000 0.445 91 S N -0.588 115.049 115.700 -0.104 0.000 2.368 91 S HA -0.124 4.339 4.470 -0.012 0.000 0.225 91 S C 1.923 176.426 174.600 -0.162 0.000 1.030 91 S CA 1.411 59.552 58.200 -0.097 0.000 0.999 91 S CB -0.443 62.697 63.200 -0.099 0.000 0.844 91 S HN 0.354 nan 8.310 nan 0.000 0.459 92 V N 2.953 122.711 119.914 -0.259 0.000 2.261 92 V HA -0.185 3.928 4.120 -0.012 0.000 0.246 92 V C 2.134 178.049 176.094 -0.299 0.000 1.047 92 V CA 1.669 63.760 62.300 -0.349 0.000 1.015 92 V CB -0.838 30.734 31.823 -0.419 0.000 0.642 92 V HN 0.413 nan 8.190 nan 0.000 0.446 93 N N -0.555 118.021 118.700 -0.206 0.000 2.104 93 N HA -0.193 4.539 4.740 -0.012 0.000 0.190 93 N C 1.833 177.269 175.510 -0.124 0.000 1.024 93 N CA 1.809 54.766 53.050 -0.154 0.000 0.853 93 N CB -0.916 37.522 38.487 -0.082 0.000 1.008 93 N HN 0.570 nan 8.380 nan 0.000 0.424 94 c N 0.769 119.313 118.600 -0.094 0.000 2.466 94 c HA 0.192 4.755 4.570 -0.012 0.000 0.278 94 c C 2.735 176.741 174.090 -0.140 0.000 1.288 94 c CA 0.858 57.147 56.329 -0.066 0.000 1.722 94 c CB -1.216 41.287 42.510 -0.012 0.000 2.017 94 c HN 0.469 nan 8.230 nan 0.000 0.488 95 A N 0.276 123.031 122.820 -0.108 0.000 1.972 95 A HA -0.179 4.134 4.320 -0.012 0.000 0.219 95 A C 2.194 179.761 177.584 -0.028 0.000 1.169 95 A CA 1.732 53.783 52.037 0.023 0.000 0.635 95 A CB -0.561 18.431 19.000 -0.014 0.000 0.810 95 A HN 0.762 nan 8.150 nan 0.000 0.446 96 K N -0.155 120.112 120.400 -0.221 0.000 2.147 96 K HA -0.123 4.190 4.320 -0.012 0.000 0.205 96 K C 1.970 178.585 176.600 0.025 0.000 1.049 96 K CA 1.509 57.650 56.287 -0.243 0.000 0.936 96 K CB -0.123 32.054 32.500 -0.537 0.000 0.722 96 K HN 0.465 nan 8.250 nan 0.000 0.446 97 K N 0.631 121.005 120.400 -0.043 0.000 2.062 97 K HA -0.037 4.275 4.320 -0.012 0.000 0.205 97 K C 2.135 178.664 176.600 -0.118 0.000 1.051 97 K CA 1.024 57.312 56.287 0.002 0.000 0.941 97 K CB -0.102 32.430 32.500 0.053 0.000 0.719 97 K HN 0.091 nan 8.250 nan 0.000 0.440 98 I N 0.786 121.091 120.570 -0.441 0.000 2.179 98 I HA -0.252 3.911 4.170 -0.012 0.000 0.242 98 I C 2.368 178.320 176.117 -0.274 0.000 1.088 98 I CA 0.985 61.829 61.300 -0.760 0.000 1.357 98 I CB -0.293 37.040 38.000 -1.112 0.000 1.051 98 I HN -0.033 nan 8.210 nan 0.000 0.409 99 V N -0.043 119.876 119.914 0.009 0.000 2.913 99 V HA -0.176 3.936 4.120 -0.012 0.000 0.260 99 V C 2.031 178.209 176.094 0.141 0.000 1.098 99 V CA 1.954 64.340 62.300 0.143 0.000 1.121 99 V CB -0.125 31.948 31.823 0.417 0.000 0.714 99 V HN 0.371 nan 8.190 nan 0.000 0.487 100 S N -0.642 115.142 115.700 0.139 0.000 2.575 100 S HA -0.004 4.459 4.470 -0.012 0.000 0.215 100 S C 1.346 175.997 174.600 0.085 0.000 0.966 100 S CA 0.554 58.829 58.200 0.126 0.000 0.911 100 S CB -0.028 63.263 63.200 0.152 0.000 0.780 100 S HN 0.702 nan 8.310 nan 0.000 0.514 101 D N 1.159 121.599 120.400 0.066 0.000 2.350 101 D HA 0.054 4.686 4.640 -0.012 0.000 0.216 101 D C 1.531 177.853 176.300 0.037 0.000 0.968 101 D CA 1.302 55.348 54.000 0.076 0.000 0.894 101 D CB -0.086 40.785 40.800 0.118 0.000 0.909 101 D HN 0.474 nan 8.370 nan 0.000 0.520 102 G N -0.534 108.284 108.800 0.030 0.000 2.617 102 G HA2 -0.222 3.731 3.960 -0.012 0.000 0.197 102 G HA3 -0.222 3.731 3.960 -0.012 0.000 0.197 102 G C 0.977 175.889 174.900 0.021 0.000 1.017 102 G CA 0.032 45.145 45.100 0.022 0.000 0.713 102 G HN 0.233 nan 8.290 nan 0.000 0.481 103 N N 2.036 120.737 118.700 0.002 0.000 2.270 103 N HA 0.357 5.089 4.740 -0.012 0.000 0.198 103 N C 1.584 177.105 175.510 0.018 0.000 1.117 103 N CA 1.443 54.498 53.050 0.008 0.000 0.845 103 N CB 0.794 39.268 38.487 -0.022 0.000 0.980 103 N HN 1.289 nan 8.380 nan 0.000 0.486 104 G N 1.939 110.753 108.800 0.023 0.000 2.582 104 G HA2 -0.352 3.601 3.960 -0.012 0.000 0.288 104 G HA3 -0.352 3.601 3.960 -0.012 0.000 0.288 104 G C 0.768 175.532 174.900 -0.228 0.000 1.247 104 G CA 0.311 45.419 45.100 0.013 0.000 0.972 104 G HN 0.253 nan 8.290 nan 0.000 0.557 105 M N 1.530 120.734 119.600 -0.660 0.000 2.659 105 M HA 0.037 4.509 4.480 -0.012 0.000 0.243 105 M C 1.973 178.096 176.300 -0.296 0.000 1.111 105 M CA 0.442 55.220 55.300 -0.871 0.000 1.070 105 M CB -0.346 30.804 32.600 -2.416 0.000 1.525 105 M HN 0.470 nan 8.290 nan 0.000 0.517 106 N N 0.988 119.672 118.700 -0.026 0.000 2.519 106 N HA -0.065 4.667 4.740 -0.012 0.000 0.186 106 N C 1.542 177.102 175.510 0.084 0.000 1.062 106 N CA 0.929 54.120 53.050 0.234 0.000 0.910 106 N CB 0.017 38.624 38.487 0.200 0.000 0.958 106 N HN 0.344 nan 8.380 nan 0.000 0.445 107 A N -0.047 122.710 122.820 -0.105 0.000 2.121 107 A HA -0.086 4.226 4.320 -0.012 0.000 0.218 107 A C 0.551 177.913 177.584 -0.371 0.000 1.154 107 A CA 0.423 52.267 52.037 -0.320 0.000 0.679 107 A CB -0.134 18.482 19.000 -0.640 0.000 0.795 107 A HN 0.266 nan 8.150 nan 0.000 0.458 108 W N -0.000 121.289 121.300 -0.017 0.000 2.294 108 W HA 0.385 5.038 4.660 -0.012 0.000 0.314 108 W C 0.562 177.151 176.519 0.117 0.000 1.044 108 W CA -0.890 56.476 57.345 0.035 0.000 1.284 108 W CB 1.242 30.698 29.460 -0.008 0.000 1.231 108 W HN -0.047 nan 8.180 nan 0.000 0.419 109 V N 3.641 123.697 119.914 0.237 0.000 2.392 109 V HA -0.325 3.788 4.120 -0.012 0.000 0.249 109 V C 2.230 178.421 176.094 0.161 0.000 1.059 109 V CA 2.669 65.070 62.300 0.168 0.000 1.051 109 V CB -0.942 30.943 31.823 0.104 0.000 0.658 109 V HN 0.688 nan 8.190 nan 0.000 0.455 110 A N -1.219 121.717 122.820 0.193 0.000 1.968 110 A HA -0.233 4.079 4.320 -0.012 0.000 0.217 110 A C 1.922 179.587 177.584 0.135 0.000 1.169 110 A CA 1.534 53.647 52.037 0.126 0.000 0.638 110 A CB -0.741 18.355 19.000 0.161 0.000 0.812 110 A HN 0.744 nan 8.150 nan 0.000 0.446 111 W N 0.719 122.053 121.300 0.057 0.000 2.379 111 W HA -0.142 4.510 4.660 -0.013 0.000 0.307 111 W C 2.351 178.874 176.519 0.008 0.000 1.200 111 W CA 1.862 59.209 57.345 0.003 0.000 1.297 111 W CB -0.189 29.241 29.460 -0.049 0.000 1.140 111 W HN 0.283 nan 8.180 nan 0.000 0.507 112 R N 0.289 120.880 120.500 0.152 0.000 2.081 112 R HA -0.181 4.152 4.340 -0.012 0.000 0.235 112 R C 1.749 177.934 176.300 -0.192 0.000 1.131 112 R CA 2.026 58.085 56.100 -0.068 0.000 0.960 112 R CB -0.557 29.837 30.300 0.158 0.000 0.856 112 R HN 0.155 nan 8.270 nan 0.000 0.436 113 N N -0.138 118.494 118.700 -0.114 0.000 2.415 113 N HA -0.014 4.718 4.740 -0.012 0.000 0.176 113 N C 0.877 176.264 175.510 -0.205 0.000 1.042 113 N CA 0.830 53.797 53.050 -0.138 0.000 0.902 113 N CB 0.326 38.758 38.487 -0.092 0.000 0.986 113 N HN 0.308 nan 8.380 nan 0.000 0.447 114 R N -1.507 118.843 120.500 -0.251 0.000 2.521 114 R HA 0.333 4.666 4.340 -0.012 0.000 0.289 114 R C 0.862 177.040 176.300 -0.204 0.000 0.936 114 R CA 0.019 55.927 56.100 -0.319 0.000 1.089 114 R CB 0.515 30.437 30.300 -0.631 0.000 1.348 114 R HN 0.112 nan 8.270 nan 0.000 0.536 115 c N 0.420 118.842 118.600 -0.298 0.000 2.553 115 c HA 0.189 4.751 4.570 -0.012 0.000 0.447 115 c C 0.985 174.767 174.090 -0.513 0.000 1.351 115 c CA -0.463 55.691 56.329 -0.293 0.000 2.354 115 c CB 0.151 42.469 42.510 -0.320 0.000 2.905 115 c HN 0.259 nan 8.230 nan 0.000 0.554 116 K N 1.388 121.181 120.400 -1.011 0.000 2.491 116 K HA 0.276 4.589 4.320 -0.012 0.000 0.279 116 K C 1.116 177.490 176.600 -0.377 0.000 1.026 116 K CA 1.300 57.030 56.287 -0.929 0.000 1.070 116 K CB -0.222 31.644 32.500 -1.057 0.000 0.887 116 K HN 0.678 nan 8.250 nan 0.000 0.481 117 G N 2.581 111.258 108.800 -0.204 0.000 2.155 117 G HA2 -0.291 3.662 3.960 -0.012 0.000 0.257 117 G HA3 -0.291 3.662 3.960 -0.012 0.000 0.257 117 G C 0.115 174.980 174.900 -0.058 0.000 0.983 117 G CA 0.752 45.795 45.100 -0.095 0.000 0.676 117 G HN 0.846 nan 8.290 nan 0.000 0.528 118 T N -2.825 111.702 114.554 -0.044 0.000 2.938 118 T HA 0.565 4.907 4.350 -0.012 0.000 0.285 118 T C -0.181 174.553 174.700 0.056 0.000 1.028 118 T CA 0.126 62.233 62.100 0.012 0.000 1.005 118 T CB 2.145 71.040 68.868 0.045 0.000 1.157 118 T HN 0.122 nan 8.240 nan 0.000 0.550 119 D N 1.315 121.752 120.400 0.061 0.000 2.498 119 D HA 0.132 4.765 4.640 -0.012 0.000 0.229 119 D C 1.584 177.958 176.300 0.123 0.000 1.188 119 D CA -0.408 53.631 54.000 0.065 0.000 1.028 119 D CB -0.246 40.568 40.800 0.023 0.000 1.087 119 D HN 0.526 nan 8.370 nan 0.000 0.510 120 V N 1.247 121.278 119.914 0.195 0.000 2.913 120 V HA -0.221 3.892 4.120 -0.012 0.000 0.260 120 V C 1.793 178.071 176.094 0.307 0.000 1.098 120 V CA 1.146 63.657 62.300 0.353 0.000 1.121 120 V CB -0.845 31.167 31.823 0.316 0.000 0.714 120 V HN 0.385 nan 8.190 nan 0.000 0.487 121 Q N 1.205 121.108 119.800 0.171 0.000 2.234 121 Q HA -0.073 4.260 4.340 -0.012 0.000 0.206 121 Q C 2.465 178.517 176.000 0.088 0.000 0.980 121 Q CA 1.694 57.575 55.803 0.130 0.000 0.869 121 Q CB -0.502 28.284 28.738 0.079 0.000 0.912 121 Q HN 0.784 nan 8.270 nan 0.000 0.436 122 A N 0.271 123.097 122.820 0.009 0.000 2.024 122 A HA -0.186 4.126 4.320 -0.012 0.000 0.220 122 A C 1.323 178.794 177.584 -0.189 0.000 1.164 122 A CA 1.083 53.034 52.037 -0.142 0.000 0.643 122 A CB -0.924 17.907 19.000 -0.282 0.000 0.806 122 A HN 0.554 nan 8.150 nan 0.000 0.451 123 W N 0.008 121.347 121.300 0.066 0.000 2.611 123 W HA 0.076 4.728 4.660 -0.014 0.000 0.251 123 W C 1.621 178.174 176.519 0.057 0.000 1.265 123 W CA 0.885 58.273 57.345 0.072 0.000 1.295 123 W CB -0.136 29.378 29.460 0.091 0.000 1.129 123 W HN 0.521 nan 8.180 nan 0.000 0.630 124 I N -0.823 119.870 120.570 0.205 0.000 4.154 124 I HA 0.315 4.478 4.170 -0.012 0.000 0.334 124 I C 1.017 177.177 176.117 0.072 0.000 1.371 124 I CA -0.655 60.727 61.300 0.136 0.000 1.110 124 I CB -0.512 37.567 38.000 0.131 0.000 1.085 124 I HN -0.249 nan 8.210 nan 0.000 0.398 125 R N 1.728 122.253 120.500 0.042 0.000 2.623 125 R HA 0.410 4.743 4.340 -0.012 0.000 0.271 125 R C 1.005 177.312 176.300 0.012 0.000 1.043 125 R CA 0.677 56.786 56.100 0.014 0.000 1.083 125 R CB 0.140 30.430 30.300 -0.017 0.000 0.974 125 R HN 0.341 nan 8.270 nan 0.000 0.436 126 G N 1.287 110.093 108.800 0.010 0.000 2.212 126 G HA2 -0.329 3.624 3.960 -0.012 0.000 0.266 126 G HA3 -0.329 3.624 3.960 -0.012 0.000 0.266 126 G C 0.029 174.938 174.900 0.015 0.000 0.978 126 G CA 0.251 45.356 45.100 0.009 0.000 0.632 126 G HN 0.739 nan 8.290 nan 0.000 0.537 127 c N 0.609 119.222 118.600 0.023 0.000 2.452 127 c HA 0.610 5.172 4.570 -0.012 0.000 0.379 127 c C 1.202 175.304 174.090 0.020 0.000 1.275 127 c CA -0.657 55.686 56.329 0.024 0.000 2.056 127 c CB 0.835 43.365 42.510 0.033 0.000 2.506 127 c HN 0.547 nan 8.230 nan 0.000 0.560 128 R N 2.511 123.021 120.500 0.016 0.000 2.419 128 R HA 0.460 4.792 4.340 -0.012 0.000 0.305 128 R C -0.763 175.546 176.300 0.015 0.000 1.242 128 R CA -0.150 55.958 56.100 0.013 0.000 1.105 128 R CB -0.318 29.988 30.300 0.009 0.000 1.116 128 R HN 0.568 nan 8.270 nan 0.000 0.523 129 L N 0.000 121.234 121.223 0.018 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 129 L CA 0.000 54.851 54.840 0.019 0.000 0.813 129 L CB 0.000 42.075 42.059 0.027 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502