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 1jto_1_M 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 0.000 176.608 176.600 0.014 0.000 0.988 1 K CA 0.000 56.261 56.287 -0.043 0.000 0.838 1 K CB 0.000 32.413 32.500 -0.145 0.000 1.064 2 V N 4.744 124.645 119.914 -0.021 0.000 2.326 2 V HA 0.430 4.551 4.120 0.000 0.000 0.281 2 V C -0.360 175.762 176.094 0.048 0.000 1.015 2 V CA -0.677 61.678 62.300 0.092 0.000 0.823 2 V CB 0.557 32.433 31.823 0.088 0.000 1.009 2 V HN 0.565 nan 8.190 nan 0.000 0.436 3 F N 2.346 122.317 119.950 0.035 0.000 2.440 3 F HA 0.585 5.113 4.527 0.001 0.000 0.323 3 F C 1.325 177.053 175.800 -0.121 0.000 1.192 3 F CA 0.631 58.587 58.000 -0.073 0.000 1.252 3 F CB 0.635 39.528 39.000 -0.178 0.000 1.214 3 F HN 0.520 nan 8.300 nan 0.000 0.578 4 G N 0.510 109.342 108.800 0.053 0.000 2.462 4 G HA2 0.323 4.283 3.960 0.000 0.000 0.319 4 G HA3 0.323 4.283 3.960 0.000 0.000 0.319 4 G C 0.551 175.312 174.900 -0.231 0.000 1.171 4 G CA -0.654 44.428 45.100 -0.031 0.000 0.920 4 G HN 0.694 nan 8.290 nan 0.000 0.499 5 R N -0.170 120.196 120.500 -0.223 0.000 2.113 5 R HA -0.150 4.191 4.340 0.000 0.000 0.231 5 R C 2.454 178.652 176.300 -0.171 0.000 1.129 5 R CA 2.363 58.289 56.100 -0.291 0.000 0.915 5 R CB -0.836 29.508 30.300 0.073 0.000 0.837 5 R HN 0.545 nan 8.270 nan 0.000 0.430 6 c N 0.811 119.382 118.600 -0.049 0.000 2.413 6 c HA -0.083 4.487 4.570 0.000 0.000 0.277 6 c C 2.577 176.656 174.090 -0.019 0.000 1.265 6 c CA 0.954 57.272 56.329 -0.018 0.000 1.752 6 c CB -1.012 41.499 42.510 0.003 0.000 1.998 6 c HN 0.668 nan 8.230 nan 0.000 0.489 7 E N 0.507 120.706 120.200 -0.001 0.000 2.023 7 E HA -0.262 4.089 4.350 0.000 0.000 0.196 7 E C 2.051 178.700 176.600 0.080 0.000 1.003 7 E CA 1.344 57.793 56.400 0.082 0.000 0.809 7 E CB -0.267 29.524 29.700 0.152 0.000 0.755 7 E HN 0.466 nan 8.360 nan 0.000 0.449 8 L N 0.911 122.107 121.223 -0.045 0.000 2.079 8 L HA -0.150 4.190 4.340 0.000 0.000 0.210 8 L C 2.220 178.945 176.870 -0.241 0.000 1.081 8 L CA 2.203 56.808 54.840 -0.391 0.000 0.752 8 L CB -0.795 40.871 42.059 -0.656 0.000 0.896 8 L HN 0.219 nan 8.230 nan 0.000 0.433 9 A N -0.673 122.067 122.820 -0.134 0.000 1.877 9 A HA -0.092 4.228 4.320 0.000 0.000 0.216 9 A C 2.447 180.010 177.584 -0.036 0.000 1.186 9 A CA 1.784 53.788 52.037 -0.054 0.000 0.620 9 A CB -1.130 17.872 19.000 0.003 0.000 0.822 9 A HN 0.545 nan 8.150 nan 0.000 0.443 10 A N -0.312 122.497 122.820 -0.018 0.000 1.969 10 A HA 0.207 4.528 4.320 0.000 0.000 0.218 10 A C 2.452 180.036 177.584 0.000 0.000 1.169 10 A CA 1.938 53.973 52.037 -0.002 0.000 0.635 10 A CB -0.856 18.152 19.000 0.013 0.000 0.810 10 A HN 0.979 nan 8.150 nan 0.000 0.445 11 A N -0.386 122.434 122.820 -0.000 0.000 1.873 11 A HA -0.076 4.244 4.320 0.000 0.000 0.215 11 A C 2.231 179.834 177.584 0.032 0.000 1.186 11 A CA 1.676 53.738 52.037 0.041 0.000 0.616 11 A CB -0.532 18.475 19.000 0.012 0.000 0.823 11 A HN 0.501 nan 8.150 nan 0.000 0.442 12 M N -0.832 118.714 119.600 -0.091 0.000 2.213 12 M HA -0.146 4.335 4.480 0.000 0.000 0.263 12 M C 2.211 178.451 176.300 -0.101 0.000 1.062 12 M CA 1.841 57.056 55.300 -0.142 0.000 1.105 12 M CB -0.301 32.183 32.600 -0.194 0.000 1.385 12 M HN 0.496 nan 8.290 nan 0.000 0.417 13 K N 0.779 121.146 120.400 -0.056 0.000 2.001 13 K HA -0.121 4.199 4.320 0.000 0.000 0.208 13 K C 1.983 178.549 176.600 -0.057 0.000 1.048 13 K CA 1.307 57.566 56.287 -0.046 0.000 0.932 13 K CB 0.025 32.513 32.500 -0.019 0.000 0.715 13 K HN 0.198 nan 8.250 nan 0.000 0.437 14 R N -0.538 119.929 120.500 -0.056 0.000 2.139 14 R HA -0.154 4.186 4.340 0.000 0.000 0.243 14 R C 1.450 177.608 176.300 -0.237 0.000 1.145 14 R CA 1.653 57.675 56.100 -0.130 0.000 0.976 14 R CB -0.369 29.845 30.300 -0.144 0.000 0.866 14 R HN 0.406 nan 8.270 nan 0.000 0.449 15 H N -1.112 117.880 119.070 -0.129 0.000 2.524 15 H HA 0.184 4.740 4.556 0.000 0.000 0.280 15 H C 0.848 176.052 175.328 -0.205 0.000 1.018 15 H CA 0.553 56.503 56.048 -0.163 0.000 1.165 15 H CB 0.613 30.258 29.762 -0.196 0.000 1.411 15 H HN 0.424 nan 8.280 nan 0.000 0.569 16 G N 0.629 109.367 108.800 -0.104 0.000 2.198 16 G HA2 -0.288 3.672 3.960 0.000 0.000 0.257 16 G HA3 -0.288 3.672 3.960 0.000 0.000 0.257 16 G C 0.833 175.621 174.900 -0.186 0.000 1.042 16 G CA 0.461 45.496 45.100 -0.109 0.000 0.791 16 G HN 0.468 nan 8.290 nan 0.000 0.502 17 L N -0.471 120.574 121.223 -0.296 0.000 2.375 17 L HA 0.170 4.510 4.340 0.000 0.000 0.215 17 L C 1.365 178.123 176.870 -0.186 0.000 1.108 17 L CA 0.230 54.744 54.840 -0.544 0.000 0.830 17 L CB 0.050 41.489 42.059 -1.034 0.000 0.959 17 L HN 0.256 nan 8.230 nan 0.000 0.457 18 D N 1.446 121.824 120.400 -0.038 0.000 2.368 18 D HA -0.085 4.555 4.640 0.000 0.000 0.268 18 D C 0.406 176.807 176.300 0.168 0.000 1.298 18 D CA 0.556 54.620 54.000 0.106 0.000 0.938 18 D CB 0.012 40.853 40.800 0.068 0.000 1.101 18 D HN 0.080 nan 8.370 nan 0.000 0.509 19 N N 2.361 121.222 118.700 0.270 0.000 2.850 19 N HA -0.296 4.445 4.740 0.000 0.000 0.249 19 N C -0.696 174.967 175.510 0.256 0.000 1.060 19 N CA 0.301 53.492 53.050 0.236 0.000 0.825 19 N CB -1.892 36.675 38.487 0.133 0.000 1.132 19 N HN 0.558 nan 8.380 nan 0.000 0.564 20 Y N 2.635 123.064 120.300 0.216 0.000 2.544 20 Y HA 0.101 4.651 4.550 0.001 0.000 0.330 20 Y C 1.227 177.321 175.900 0.324 0.000 1.136 20 Y CA 0.401 58.613 58.100 0.187 0.000 1.417 20 Y CB 0.481 38.990 38.460 0.081 0.000 1.229 20 Y HN 0.072 nan 8.280 nan 0.000 0.532 21 R N 3.946 124.285 120.500 -0.268 0.000 3.641 21 R HA -0.213 4.128 4.340 0.000 0.000 0.286 21 R C 1.072 177.337 176.300 -0.057 0.000 1.153 21 R CA 0.986 57.002 56.100 -0.140 0.000 0.775 21 R CB -2.316 27.999 30.300 0.025 0.000 1.215 21 R HN 1.500 nan 8.270 nan 0.000 0.474 22 G N -1.442 107.337 108.800 -0.036 0.000 2.212 22 G HA2 -0.397 3.563 3.960 0.000 0.000 0.266 22 G HA3 -0.397 3.563 3.960 0.000 0.000 0.266 22 G C -0.064 174.765 174.900 -0.118 0.000 0.978 22 G CA 0.599 45.634 45.100 -0.108 0.000 0.632 22 G HN 0.396 nan 8.290 nan 0.000 0.537 23 Y N 2.801 123.198 120.300 0.162 0.000 2.539 23 Y HA 0.463 5.013 4.550 0.000 0.000 0.352 23 Y C 1.414 177.490 175.900 0.295 0.000 1.004 23 Y CA -0.129 58.074 58.100 0.171 0.000 1.278 23 Y CB 0.661 39.159 38.460 0.063 0.000 1.136 23 Y HN 0.379 nan 8.280 nan 0.000 0.528 24 S N 2.728 118.616 115.700 0.313 0.000 2.568 24 S HA -0.034 4.437 4.470 0.000 0.000 0.282 24 S C 1.250 176.085 174.600 0.391 0.000 1.338 24 S CA -0.824 57.550 58.200 0.290 0.000 1.045 24 S CB 0.791 64.109 63.200 0.198 0.000 0.873 24 S HN 0.772 nan 8.310 nan 0.000 0.516 25 L N 3.461 124.892 121.223 0.346 0.000 2.064 25 L HA -0.050 4.290 4.340 0.000 0.000 0.216 25 L C 2.460 179.546 176.870 0.360 0.000 1.077 25 L CA 2.610 57.667 54.840 0.363 0.000 0.766 25 L CB -1.531 40.643 42.059 0.192 0.000 0.890 25 L HN 1.016 nan 8.230 nan 0.000 0.435 26 G N -0.923 108.048 108.800 0.286 0.000 2.475 26 G HA2 -0.351 3.609 3.960 0.000 0.000 0.220 26 G HA3 -0.351 3.609 3.960 0.000 0.000 0.220 26 G C 1.487 176.558 174.900 0.285 0.000 1.125 26 G CA 0.980 46.261 45.100 0.301 0.000 0.755 26 G HN 0.540 nan 8.290 nan 0.000 0.565 27 N N 0.219 119.065 118.700 0.244 0.000 2.104 27 N HA -0.129 4.612 4.740 0.000 0.000 0.190 27 N C 1.994 177.440 175.510 -0.107 0.000 1.024 27 N CA 1.502 54.630 53.050 0.129 0.000 0.853 27 N CB -0.285 38.218 38.487 0.026 0.000 1.008 27 N HN 0.599 nan 8.380 nan 0.000 0.424 28 W N 1.224 122.504 121.300 -0.033 0.000 2.409 28 W HA 0.006 4.666 4.660 0.000 0.000 0.299 28 W C 2.403 178.818 176.519 -0.173 0.000 1.203 28 W CA -0.029 57.197 57.345 -0.198 0.000 1.298 28 W CB -1.001 28.335 29.460 -0.208 0.000 1.127 28 W HN -0.211 nan 8.180 nan 0.000 0.528 29 V N -0.021 119.983 119.914 0.150 0.000 2.332 29 V HA -0.364 3.756 4.120 0.000 0.000 0.248 29 V C 2.263 178.301 176.094 -0.095 0.000 1.055 29 V CA 1.835 64.188 62.300 0.088 0.000 1.038 29 V CB -1.433 30.495 31.823 0.177 0.000 0.651 29 V HN 0.449 nan 8.190 nan 0.000 0.450 30 c N 0.282 118.750 118.600 -0.219 0.000 2.413 30 c HA -0.123 4.447 4.570 0.000 0.000 0.276 30 c C 3.092 176.998 174.090 -0.306 0.000 1.248 30 c CA 0.924 56.900 56.329 -0.588 0.000 1.742 30 c CB -1.240 41.138 42.510 -0.220 0.000 2.017 30 c HN 0.596 nan 8.230 nan 0.000 0.481 31 A N 0.512 123.249 122.820 -0.138 0.000 1.858 31 A HA 0.071 4.391 4.320 0.000 0.000 0.216 31 A C 2.525 179.958 177.584 -0.252 0.000 1.190 31 A CA 2.456 54.394 52.037 -0.165 0.000 0.617 31 A CB -1.407 17.325 19.000 -0.447 0.000 0.827 31 A HN 0.882 nan 8.150 nan 0.000 0.443 32 A N 0.103 122.770 122.820 -0.255 0.000 1.917 32 A HA -0.253 4.068 4.320 0.000 0.000 0.219 32 A C 2.062 179.446 177.584 -0.334 0.000 1.182 32 A CA 2.761 54.687 52.037 -0.186 0.000 0.633 32 A CB -0.520 18.468 19.000 -0.020 0.000 0.819 32 A HN 0.544 nan 8.150 nan 0.000 0.448 33 K N -0.488 119.547 120.400 -0.609 0.000 2.020 33 K HA -0.153 4.167 4.320 0.000 0.000 0.212 33 K C 1.270 177.297 176.600 -0.955 0.000 1.050 33 K CA 2.173 57.672 56.287 -1.313 0.000 0.929 33 K CB -0.750 30.720 32.500 -1.717 0.000 0.714 33 K HN 0.382 nan 8.250 nan 0.000 0.443 34 F N 0.928 120.608 119.950 -0.449 0.000 2.710 34 F HA 0.152 4.679 4.527 0.001 0.000 0.298 34 F C 1.993 177.689 175.800 -0.173 0.000 1.137 34 F CA 0.472 58.309 58.000 -0.271 0.000 1.444 34 F CB 0.132 39.008 39.000 -0.207 0.000 1.111 34 F HN 0.102 nan 8.300 nan 0.000 0.580 35 E N -0.522 119.655 120.200 -0.038 0.000 2.190 35 E HA -0.011 4.340 4.350 0.000 0.000 0.191 35 E C 1.741 178.330 176.600 -0.019 0.000 0.978 35 E CA 1.322 57.727 56.400 0.008 0.000 0.839 35 E CB 0.041 29.744 29.700 0.005 0.000 0.787 35 E HN 0.411 nan 8.360 nan 0.000 0.473 36 S N -1.177 114.467 115.700 -0.093 0.000 2.700 36 S HA 0.100 4.570 4.470 0.000 0.000 0.272 36 S C 0.469 175.000 174.600 -0.116 0.000 1.052 36 S CA -0.164 57.999 58.200 -0.062 0.000 1.317 36 S CB 0.339 63.536 63.200 -0.005 0.000 1.212 36 S HN 0.009 nan 8.310 nan 0.000 0.675 37 N N 0.973 119.497 118.700 -0.292 0.000 2.776 37 N HA -0.182 4.559 4.740 0.000 0.000 0.249 37 N C -0.562 174.789 175.510 -0.265 0.000 1.111 37 N CA 0.974 53.770 53.050 -0.424 0.000 0.711 37 N CB -2.030 36.337 38.487 -0.200 0.000 1.065 37 N HN 0.621 nan 8.380 nan 0.000 0.556 38 F N -2.981 116.934 119.950 -0.057 0.000 2.988 38 F HA -0.241 4.286 4.527 0.000 0.000 0.287 38 F C 0.801 176.664 175.800 0.106 0.000 0.781 38 F CA 0.429 58.438 58.000 0.016 0.000 1.221 38 F CB -2.072 36.964 39.000 0.060 0.000 1.392 38 F HN 0.267 nan 8.300 nan 0.000 0.425 39 N N 1.011 119.827 118.700 0.193 0.000 2.422 39 N HA 0.274 5.014 4.740 0.000 0.000 0.266 39 N C 1.221 176.823 175.510 0.153 0.000 1.007 39 N CA 0.737 53.881 53.050 0.156 0.000 0.941 39 N CB 1.358 39.894 38.487 0.082 0.000 1.115 39 N HN 0.241 nan 8.380 nan 0.000 0.492 40 T N 0.781 115.442 114.554 0.179 0.000 3.055 40 T HA -0.045 4.305 4.350 0.000 0.000 0.265 40 T C 1.257 176.028 174.700 0.120 0.000 1.111 40 T CA 0.889 63.086 62.100 0.162 0.000 1.118 40 T CB 0.146 69.129 68.868 0.191 0.000 0.909 40 T HN 0.398 nan 8.240 nan 0.000 0.501 41 Q N 0.991 120.849 119.800 0.098 0.000 2.424 41 Q HA 0.528 4.868 4.340 0.000 0.000 0.204 41 Q C 0.945 176.985 176.000 0.067 0.000 0.933 41 Q CA 0.135 55.986 55.803 0.081 0.000 0.929 41 Q CB -0.190 28.584 28.738 0.060 0.000 1.037 41 Q HN 0.731 nan 8.270 nan 0.000 0.511 42 A N 0.834 123.691 122.820 0.061 0.000 2.567 42 A HA 0.284 4.604 4.320 0.000 0.000 0.240 42 A C 0.126 177.716 177.584 0.009 0.000 1.053 42 A CA 0.843 52.900 52.037 0.033 0.000 0.755 42 A CB -0.203 18.817 19.000 0.033 0.000 0.978 42 A HN 0.312 nan 8.150 nan 0.000 0.507 43 T N 0.014 114.541 114.554 -0.045 0.000 2.952 43 T HA 0.592 4.942 4.350 0.000 0.000 0.305 43 T C -0.946 173.673 174.700 -0.135 0.000 1.064 43 T CA -0.857 61.146 62.100 -0.162 0.000 1.008 43 T CB 1.481 70.216 68.868 -0.220 0.000 1.078 43 T HN 0.611 nan 8.240 nan 0.000 0.459 44 N N 1.217 119.818 118.700 -0.165 0.000 2.504 44 N HA 0.346 5.087 4.740 0.000 0.000 0.280 44 N C -0.781 174.668 175.510 -0.102 0.000 1.052 44 N CA -0.646 52.349 53.050 -0.091 0.000 0.887 44 N CB 1.328 39.794 38.487 -0.035 0.000 1.323 44 N HN 0.537 nan 8.380 nan 0.000 0.509 45 R N 2.313 122.765 120.500 -0.080 0.000 2.401 45 R HA 0.272 4.612 4.340 0.000 0.000 0.299 45 R C -0.188 176.101 176.300 -0.019 0.000 1.064 45 R CA -0.328 55.739 56.100 -0.055 0.000 1.000 45 R CB 0.321 30.599 30.300 -0.038 0.000 0.973 45 R HN 0.571 nan 8.270 nan 0.000 0.438 46 N N 0.473 119.173 118.700 -0.001 0.000 2.478 46 N HA 0.094 4.834 4.740 0.000 0.000 0.275 46 N C 1.004 176.525 175.510 0.018 0.000 1.221 46 N CA -0.312 52.748 53.050 0.017 0.000 0.979 46 N CB 1.093 39.602 38.487 0.038 0.000 1.202 46 N HN 0.505 nan 8.380 nan 0.000 0.564 47 T N -3.257 111.309 114.554 0.021 0.000 3.088 47 T HA -0.092 4.258 4.350 0.000 0.000 0.259 47 T C 0.772 175.484 174.700 0.020 0.000 1.122 47 T CA 0.509 62.619 62.100 0.018 0.000 1.095 47 T CB -0.179 68.699 68.868 0.017 0.000 0.930 47 T HN 0.578 nan 8.240 nan 0.000 0.508 48 D N 0.783 121.199 120.400 0.028 0.000 2.339 48 D HA 0.215 4.855 4.640 0.000 0.000 0.217 48 D C 1.664 177.975 176.300 0.019 0.000 1.050 48 D CA 0.590 54.606 54.000 0.027 0.000 0.856 48 D CB -0.451 40.374 40.800 0.042 0.000 0.922 48 D HN 0.526 nan 8.370 nan 0.000 0.518 49 G N 0.438 109.250 108.800 0.021 0.000 2.284 49 G HA2 -0.303 3.657 3.960 0.000 0.000 0.230 49 G HA3 -0.303 3.657 3.960 0.000 0.000 0.230 49 G C 0.551 175.470 174.900 0.032 0.000 1.021 49 G CA 0.414 45.526 45.100 0.019 0.000 0.619 49 G HN 0.792 nan 8.290 nan 0.000 0.510 50 S N -0.222 115.505 115.700 0.044 0.000 2.641 50 S HA 0.718 5.188 4.470 0.000 0.000 0.261 50 S C 0.002 174.645 174.600 0.072 0.000 1.257 50 S CA 0.880 59.125 58.200 0.075 0.000 0.983 50 S CB 1.861 65.117 63.200 0.093 0.000 0.990 50 S HN 0.860 nan 8.310 nan 0.000 0.572 51 T N 0.886 115.509 114.554 0.115 0.000 2.916 51 T HA 0.442 4.793 4.350 0.000 0.000 0.305 51 T C -1.854 172.849 174.700 0.005 0.000 1.119 51 T CA -0.718 61.361 62.100 -0.034 0.000 1.008 51 T CB 1.518 70.230 68.868 -0.259 0.000 1.129 51 T HN 0.615 nan 8.240 nan 0.000 0.480 52 D N 1.859 122.201 120.400 -0.096 0.000 2.280 52 D HA 0.408 5.048 4.640 0.000 0.000 0.236 52 D C -0.818 175.427 176.300 -0.092 0.000 1.082 52 D CA -0.032 54.000 54.000 0.054 0.000 0.834 52 D CB 0.926 41.778 40.800 0.085 0.000 1.100 52 D HN 0.360 nan 8.370 nan 0.000 0.486 53 Y N 0.542 120.909 120.300 0.112 0.000 2.457 53 Y HA 0.531 5.081 4.550 0.000 0.000 0.333 53 Y C 1.349 177.305 175.900 0.093 0.000 1.119 53 Y CA -0.482 57.673 58.100 0.092 0.000 1.143 53 Y CB 1.672 40.183 38.460 0.085 0.000 1.230 53 Y HN 0.613 nan 8.280 nan 0.000 0.469 54 G N 1.323 110.259 108.800 0.226 0.000 2.750 54 G HA2 -0.311 3.650 3.960 0.000 0.000 0.228 54 G HA3 -0.311 3.650 3.960 0.000 0.000 0.228 54 G C 0.535 175.502 174.900 0.111 0.000 1.367 54 G CA 0.001 45.195 45.100 0.158 0.000 0.871 54 G HN 0.806 nan 8.290 nan 0.000 0.560 55 I N -0.384 120.237 120.570 0.086 0.000 2.315 55 I HA -0.037 4.133 4.170 0.000 0.000 0.251 55 I C 2.078 178.201 176.117 0.010 0.000 1.125 55 I CA 2.065 63.393 61.300 0.047 0.000 1.392 55 I CB -0.112 37.890 38.000 0.004 0.000 1.065 55 I HN 0.405 nan 8.210 nan 0.000 0.424 56 L N 0.198 121.447 121.223 0.044 0.000 2.959 56 L HA 0.234 4.574 4.340 0.000 0.000 0.259 56 L C 0.112 177.159 176.870 0.295 0.000 1.185 56 L CA -0.161 54.713 54.840 0.056 0.000 0.998 56 L CB 0.109 42.165 42.059 -0.005 0.000 1.337 56 L HN 0.118 nan 8.230 nan 0.000 0.555 57 Q N 1.066 120.997 119.800 0.218 0.000 2.439 57 Q HA -0.193 4.148 4.340 0.000 0.000 0.325 57 Q C -0.027 176.142 176.000 0.282 0.000 1.372 57 Q CA 0.958 56.900 55.803 0.233 0.000 0.909 57 Q CB -1.685 27.171 28.738 0.196 0.000 1.167 57 Q HN 0.513 nan 8.270 nan 0.000 0.418 58 I N 1.020 121.763 120.570 0.289 0.000 2.618 58 I HA -0.001 4.169 4.170 0.000 0.000 0.284 58 I C 1.397 177.745 176.117 0.384 0.000 1.146 58 I CA 0.110 61.577 61.300 0.278 0.000 1.425 58 I CB 0.347 38.476 38.000 0.215 0.000 1.383 58 I HN 0.162 nan 8.210 nan 0.000 0.562 59 N N 4.171 123.151 118.700 0.466 0.000 2.497 59 N HA -0.041 4.699 4.740 0.000 0.000 0.268 59 N C 1.022 176.766 175.510 0.390 0.000 1.171 59 N CA 0.026 53.330 53.050 0.424 0.000 0.948 59 N CB 1.115 39.853 38.487 0.418 0.000 1.069 59 N HN 0.718 nan 8.380 nan 0.000 0.460 60 S N 3.359 119.260 115.700 0.333 0.000 2.603 60 S HA -0.038 4.432 4.470 0.000 0.000 0.229 60 S C 1.520 176.167 174.600 0.079 0.000 0.972 60 S CA 0.366 58.703 58.200 0.229 0.000 0.935 60 S CB 0.063 63.462 63.200 0.331 0.000 0.769 60 S HN 0.719 nan 8.310 nan 0.000 0.536 61 R N -1.199 119.324 120.500 0.039 0.000 2.225 61 R HA 0.218 4.558 4.340 0.000 0.000 0.194 61 R C 1.025 177.045 176.300 -0.467 0.000 0.957 61 R CA 0.443 56.420 56.100 -0.204 0.000 1.042 61 R CB 0.048 30.209 30.300 -0.232 0.000 1.004 61 R HN 0.548 nan 8.270 nan 0.000 0.509 62 W N -1.430 119.712 121.300 -0.263 0.000 2.798 62 W HA 0.222 4.882 4.660 0.000 0.000 0.260 62 W C 1.152 177.236 176.519 -0.725 0.000 1.165 62 W CA -0.275 56.701 57.345 -0.615 0.000 1.501 62 W CB -0.206 28.662 29.460 -0.987 0.000 1.023 62 W HN 0.010 nan 8.180 nan 0.000 0.615 63 W N -0.383 121.041 121.300 0.207 0.000 2.735 63 W HA 0.236 4.897 4.660 0.001 0.000 0.264 63 W C 0.853 177.403 176.519 0.051 0.000 1.233 63 W CA 0.185 57.597 57.345 0.111 0.000 1.408 63 W CB -0.499 29.015 29.460 0.091 0.000 1.038 63 W HN -0.310 nan 8.180 nan 0.000 0.603 64 c N -0.648 118.076 118.600 0.207 0.000 3.044 64 c HA 0.596 5.167 4.570 0.000 0.000 0.315 64 c C -0.468 173.622 174.090 0.001 0.000 1.320 64 c CA -1.179 55.197 56.329 0.078 0.000 1.582 64 c CB 1.288 43.817 42.510 0.032 0.000 2.039 64 c HN 0.258 nan 8.230 nan 0.000 0.466 65 N N 1.208 119.883 118.700 -0.042 0.000 2.479 65 N HA 0.230 4.970 4.740 0.000 0.000 0.261 65 N C -0.378 175.079 175.510 -0.087 0.000 0.979 65 N CA -0.034 52.983 53.050 -0.055 0.000 0.930 65 N CB 1.313 39.773 38.487 -0.044 0.000 1.172 65 N HN 0.923 nan 8.380 nan 0.000 0.499 66 D N 2.828 123.181 120.400 -0.078 0.000 2.340 66 D HA 0.136 4.776 4.640 0.000 0.000 0.217 66 D C 1.236 177.527 176.300 -0.016 0.000 1.081 66 D CA 0.325 54.276 54.000 -0.082 0.000 0.842 66 D CB -0.237 40.546 40.800 -0.029 0.000 0.934 66 D HN 0.791 nan 8.370 nan 0.000 0.511 67 G N 1.417 110.206 108.800 -0.019 0.000 2.270 67 G HA2 -0.452 3.509 3.960 0.000 0.000 0.268 67 G HA3 -0.452 3.509 3.960 0.000 0.000 0.268 67 G C 1.374 176.275 174.900 0.002 0.000 0.982 67 G CA 0.631 45.725 45.100 -0.011 0.000 0.628 67 G HN 0.481 nan 8.290 nan 0.000 0.544 68 R N -0.046 120.467 120.500 0.021 0.000 2.254 68 R HA 0.189 4.529 4.340 0.000 0.000 0.195 68 R C 0.322 176.631 176.300 0.016 0.000 0.957 68 R CA 1.009 57.126 56.100 0.028 0.000 1.024 68 R CB 0.270 30.605 30.300 0.057 0.000 0.952 68 R HN 0.359 nan 8.270 nan 0.000 0.484 69 T N 2.922 117.482 114.554 0.009 0.000 2.743 69 T HA 0.321 4.672 4.350 0.000 0.000 0.292 69 T C -2.411 172.262 174.700 -0.046 0.000 0.972 69 T CA -1.546 60.545 62.100 -0.013 0.000 0.967 69 T CB 1.801 70.664 68.868 -0.008 0.000 0.926 69 T HN -0.131 nan 8.240 nan 0.000 0.459 70 P HA 0.397 nan 4.420 nan 0.000 0.275 70 P C 0.940 178.177 177.300 -0.105 0.000 1.227 70 P CA 0.196 63.256 63.100 -0.067 0.000 0.781 70 P CB 0.549 32.218 31.700 -0.053 0.000 0.906 71 G N 1.435 110.166 108.800 -0.116 0.000 2.198 71 G HA2 -0.247 3.713 3.960 0.000 0.000 0.260 71 G HA3 -0.247 3.713 3.960 0.000 0.000 0.260 71 G C 0.373 175.131 174.900 -0.237 0.000 1.025 71 G CA 0.249 45.252 45.100 -0.161 0.000 0.769 71 G HN 0.750 nan 8.290 nan 0.000 0.507 72 S N -0.402 115.175 115.700 -0.206 0.000 2.531 72 S HA 0.463 4.933 4.470 0.000 0.000 0.279 72 S C 1.943 176.390 174.600 -0.256 0.000 1.305 72 S CA -0.143 57.905 58.200 -0.253 0.000 1.058 72 S CB 0.607 63.714 63.200 -0.154 0.000 0.899 72 S HN 0.343 nan 8.310 nan 0.000 0.493 73 R N 3.733 124.020 120.500 -0.356 0.000 2.148 73 R HA 0.020 4.361 4.340 0.000 0.000 0.223 73 R C 0.891 177.102 176.300 -0.148 0.000 1.088 73 R CA 0.792 56.733 56.100 -0.264 0.000 0.985 73 R CB -1.764 28.346 30.300 -0.316 0.000 0.880 73 R HN 0.975 nan 8.270 nan 0.000 0.451 74 N N 0.964 119.589 118.700 -0.125 0.000 2.714 74 N HA -0.185 4.556 4.740 0.000 0.000 0.252 74 N C 0.293 175.821 175.510 0.029 0.000 1.014 74 N CA -0.150 52.885 53.050 -0.025 0.000 0.735 74 N CB -0.626 37.845 38.487 -0.026 0.000 0.924 74 N HN 0.202 nan 8.380 nan 0.000 0.540 75 L N -1.206 120.037 121.223 0.032 0.000 2.349 75 L HA -0.193 4.148 4.340 0.000 0.000 0.220 75 L C 2.049 179.068 176.870 0.249 0.000 1.130 75 L CA 0.962 55.877 54.840 0.124 0.000 0.791 75 L CB -0.204 41.893 42.059 0.063 0.000 0.918 75 L HN 0.569 nan 8.230 nan 0.000 0.444 76 c N -0.728 118.045 118.600 0.289 0.000 2.799 76 c HA 0.149 4.719 4.570 0.000 0.000 0.267 76 c C 1.244 175.406 174.090 0.120 0.000 1.257 76 c CA -0.514 55.947 56.329 0.222 0.000 1.702 76 c CB -1.398 41.254 42.510 0.236 0.000 1.934 76 c HN 0.755 nan 8.230 nan 0.000 0.594 77 N N 1.318 120.075 118.700 0.095 0.000 2.642 77 N HA -0.198 4.543 4.740 0.000 0.000 0.269 77 N C -0.624 174.907 175.510 0.035 0.000 1.073 77 N CA 1.211 54.291 53.050 0.050 0.000 0.748 77 N CB -1.299 37.213 38.487 0.042 0.000 0.894 77 N HN 0.752 nan 8.380 nan 0.000 0.548 78 I N -3.231 117.356 120.570 0.028 0.000 3.066 78 I HA 0.698 4.868 4.170 0.000 0.000 0.307 78 I C -2.824 173.283 176.117 -0.017 0.000 1.366 78 I CA -2.135 59.170 61.300 0.008 0.000 0.972 78 I CB 2.533 40.541 38.000 0.013 0.000 1.307 78 I HN -0.139 nan 8.210 nan 0.000 0.470 79 P HA 0.251 nan 4.420 nan 0.000 0.292 79 P C 0.414 177.640 177.300 -0.123 0.000 1.287 79 P CA -0.299 62.758 63.100 -0.071 0.000 0.800 79 P CB 1.667 33.334 31.700 -0.055 0.000 0.945 80 c N 1.877 120.339 118.600 -0.231 0.000 2.403 80 c HA -0.150 4.420 4.570 0.000 0.000 0.282 80 c C 2.903 176.780 174.090 -0.355 0.000 1.297 80 c CA 1.863 57.934 56.329 -0.431 0.000 1.785 80 c CB -1.979 39.903 42.510 -1.048 0.000 1.963 80 c HN 0.706 nan 8.230 nan 0.000 0.507 81 S N 1.929 117.493 115.700 -0.227 0.000 2.419 81 S HA -0.153 4.317 4.470 0.000 0.000 0.235 81 S C 1.910 176.490 174.600 -0.033 0.000 1.019 81 S CA 1.392 59.539 58.200 -0.089 0.000 0.982 81 S CB -0.511 62.661 63.200 -0.047 0.000 0.789 81 S HN 0.687 nan 8.310 nan 0.000 0.490 82 A N 1.884 124.678 122.820 -0.043 0.000 2.015 82 A HA 0.214 4.534 4.320 0.000 0.000 0.219 82 A C 2.136 179.723 177.584 0.005 0.000 1.163 82 A CA 1.116 53.145 52.037 -0.013 0.000 0.646 82 A CB -0.737 18.253 19.000 -0.017 0.000 0.806 82 A HN 0.595 nan 8.150 nan 0.000 0.448 83 L N -0.909 120.319 121.223 0.009 0.000 2.610 83 L HA 0.089 4.429 4.340 0.000 0.000 0.232 83 L C 1.298 178.224 176.870 0.093 0.000 1.149 83 L CA 0.179 55.051 54.840 0.052 0.000 0.872 83 L CB -0.250 41.858 42.059 0.082 0.000 0.992 83 L HN 0.305 nan 8.230 nan 0.000 0.447 84 L N -0.735 120.542 121.223 0.091 0.000 2.667 84 L HA 0.142 4.482 4.340 0.000 0.000 0.232 84 L C 1.277 178.196 176.870 0.081 0.000 1.138 84 L CA -0.252 54.654 54.840 0.109 0.000 0.921 84 L CB 0.132 42.269 42.059 0.130 0.000 1.180 84 L HN 0.235 nan 8.230 nan 0.000 0.487 85 S N -1.261 114.477 115.700 0.063 0.000 2.632 85 S HA 0.094 4.564 4.470 0.000 0.000 0.267 85 S C 1.298 175.943 174.600 0.074 0.000 1.276 85 S CA -0.084 58.148 58.200 0.054 0.000 0.998 85 S CB 1.466 64.688 63.200 0.037 0.000 0.953 85 S HN 0.251 nan 8.310 nan 0.000 0.547 86 S N -0.774 114.960 115.700 0.057 0.000 2.607 86 S HA 0.032 4.503 4.470 0.000 0.000 0.224 86 S C 0.252 174.922 174.600 0.117 0.000 0.969 86 S CA 0.079 58.317 58.200 0.063 0.000 0.927 86 S CB -0.480 62.709 63.200 -0.019 0.000 0.772 86 S HN 0.821 nan 8.310 nan 0.000 0.533 87 D N 1.991 122.444 120.400 0.089 0.000 2.329 87 D HA 0.201 4.841 4.640 0.000 0.000 0.232 87 D C 1.034 177.355 176.300 0.034 0.000 1.088 87 D CA -0.563 53.487 54.000 0.085 0.000 0.835 87 D CB 1.160 41.992 40.800 0.054 0.000 1.078 87 D HN 0.415 nan 8.370 nan 0.000 0.495 88 I N 1.346 121.913 120.570 -0.005 0.000 3.444 88 I HA -0.057 4.114 4.170 0.000 0.000 0.287 88 I C 1.162 177.096 176.117 -0.305 0.000 1.302 88 I CA -0.017 61.195 61.300 -0.147 0.000 1.368 88 I CB -0.190 37.669 38.000 -0.235 0.000 1.048 88 I HN 0.097 nan 8.210 nan 0.000 0.487 89 T N 1.928 116.295 114.554 -0.312 0.000 2.635 89 T HA -0.232 4.118 4.350 0.000 0.000 0.267 89 T C 2.165 176.751 174.700 -0.191 0.000 1.040 89 T CA 2.103 64.000 62.100 -0.338 0.000 1.156 89 T CB -0.344 68.485 68.868 -0.063 0.000 0.863 89 T HN 0.659 nan 8.240 nan 0.000 0.430 90 A N 1.231 123.989 122.820 -0.103 0.000 1.902 90 A HA -0.110 4.211 4.320 0.000 0.000 0.217 90 A C 2.645 180.188 177.584 -0.069 0.000 1.181 90 A CA 2.059 54.059 52.037 -0.061 0.000 0.623 90 A CB -0.907 18.077 19.000 -0.027 0.000 0.818 90 A HN 0.447 nan 8.150 nan 0.000 0.443 91 S N -0.501 115.151 115.700 -0.080 0.000 2.356 91 S HA -0.121 4.349 4.470 0.000 0.000 0.223 91 S C 1.932 176.462 174.600 -0.116 0.000 1.032 91 S CA 1.389 59.552 58.200 -0.062 0.000 1.005 91 S CB -0.493 62.675 63.200 -0.054 0.000 0.867 91 S HN 0.354 nan 8.310 nan 0.000 0.449 92 V N 3.319 123.103 119.914 -0.217 0.000 2.255 92 V HA -0.222 3.898 4.120 0.000 0.000 0.247 92 V C 2.173 178.119 176.094 -0.247 0.000 1.051 92 V CA 1.727 63.850 62.300 -0.296 0.000 1.018 92 V CB -0.877 30.696 31.823 -0.416 0.000 0.641 92 V HN 0.442 nan 8.190 nan 0.000 0.445 93 N N -0.370 118.221 118.700 -0.180 0.000 2.069 93 N HA -0.212 4.529 4.740 0.000 0.000 0.191 93 N C 1.922 177.372 175.510 -0.099 0.000 1.031 93 N CA 1.913 54.886 53.050 -0.129 0.000 0.852 93 N CB -0.978 37.467 38.487 -0.070 0.000 1.018 93 N HN 0.587 nan 8.380 nan 0.000 0.423 94 c N 1.308 119.867 118.600 -0.069 0.000 2.429 94 c HA 0.100 4.670 4.570 0.000 0.000 0.277 94 c C 2.856 176.883 174.090 -0.104 0.000 1.262 94 c CA 0.992 57.292 56.329 -0.049 0.000 1.733 94 c CB -1.268 41.234 42.510 -0.012 0.000 2.010 94 c HN 0.477 nan 8.230 nan 0.000 0.483 95 A N 0.429 123.215 122.820 -0.057 0.000 1.948 95 A HA -0.224 4.096 4.320 0.000 0.000 0.220 95 A C 2.210 179.833 177.584 0.064 0.000 1.177 95 A CA 2.013 54.108 52.037 0.097 0.000 0.636 95 A CB -0.587 18.471 19.000 0.096 0.000 0.815 95 A HN 0.794 nan 8.150 nan 0.000 0.449 96 K N -0.735 119.593 120.400 -0.121 0.000 2.217 96 K HA -0.112 4.209 4.320 0.000 0.000 0.202 96 K C 2.083 178.710 176.600 0.044 0.000 1.051 96 K CA 1.365 57.568 56.287 -0.141 0.000 0.952 96 K CB -0.053 32.181 32.500 -0.442 0.000 0.736 96 K HN 0.385 nan 8.250 nan 0.000 0.453 97 K N 1.933 122.324 120.400 -0.015 0.000 2.062 97 K HA -0.030 4.290 4.320 0.000 0.000 0.205 97 K C 1.742 178.322 176.600 -0.034 0.000 1.051 97 K CA 1.088 57.394 56.287 0.032 0.000 0.941 97 K CB -0.206 32.329 32.500 0.059 0.000 0.719 97 K HN 0.017 nan 8.250 nan 0.000 0.440 98 I N 0.139 120.529 120.570 -0.300 0.000 2.208 98 I HA -0.260 3.910 4.170 0.000 0.000 0.245 98 I C 1.969 177.945 176.117 -0.236 0.000 1.097 98 I CA 1.016 61.943 61.300 -0.622 0.000 1.363 98 I CB -0.138 37.200 38.000 -1.104 0.000 1.051 98 I HN -0.026 nan 8.210 nan 0.000 0.413 99 V N -0.052 119.847 119.914 -0.025 0.000 2.667 99 V HA -0.122 3.999 4.120 0.000 0.000 0.252 99 V C 1.248 177.419 176.094 0.129 0.000 1.065 99 V CA 0.814 63.169 62.300 0.091 0.000 1.083 99 V CB -0.383 31.643 31.823 0.338 0.000 0.692 99 V HN 0.277 nan 8.190 nan 0.000 0.468 100 S N -0.026 115.768 115.700 0.156 0.000 2.579 100 S HA 0.149 4.619 4.470 0.000 0.000 0.275 100 S C 0.803 175.461 174.600 0.097 0.000 1.345 100 S CA 0.002 58.285 58.200 0.138 0.000 1.031 100 S CB 0.701 63.998 63.200 0.162 0.000 0.892 100 S HN 0.627 nan 8.310 nan 0.000 0.529 101 D N 0.566 121.012 120.400 0.077 0.000 3.328 101 D HA -0.165 4.476 4.640 0.000 0.000 0.215 101 D C 0.799 177.128 176.300 0.048 0.000 1.170 101 D CA 1.777 55.814 54.000 0.062 0.000 2.173 101 D CB -1.351 39.493 40.800 0.073 0.000 1.262 101 D HN 0.790 nan 8.370 nan 0.000 0.512 102 G N -0.384 108.445 108.800 0.048 0.000 4.449 102 G HA2 0.002 3.963 3.960 0.000 0.000 0.195 102 G HA3 0.002 3.963 3.960 0.000 0.000 0.195 102 G C 0.632 175.550 174.900 0.030 0.000 0.806 102 G CA 0.659 45.782 45.100 0.038 0.000 0.774 102 G HN 0.184 nan 8.290 nan 0.000 0.508 103 N N 1.007 119.722 118.700 0.024 0.000 2.135 103 N HA 0.296 5.036 4.740 0.000 0.000 0.186 103 N C 1.581 177.071 175.510 -0.032 0.000 1.027 103 N CA 2.131 55.172 53.050 -0.014 0.000 0.849 103 N CB -0.084 38.381 38.487 -0.036 0.000 1.002 103 N HN 0.998 nan 8.380 nan 0.000 0.425 104 G N -0.110 108.682 108.800 -0.013 0.000 2.804 104 G HA2 -0.293 3.668 3.960 0.000 0.000 0.230 104 G HA3 -0.293 3.668 3.960 0.000 0.000 0.230 104 G C 0.404 175.115 174.900 -0.315 0.000 1.386 104 G CA 0.146 45.228 45.100 -0.031 0.000 0.875 104 G HN 0.237 nan 8.290 nan 0.000 0.557 105 M N 1.017 120.173 119.600 -0.741 0.000 2.659 105 M HA 0.030 4.510 4.480 0.000 0.000 0.243 105 M C 1.944 177.941 176.300 -0.506 0.000 1.111 105 M CA 0.315 54.984 55.300 -1.052 0.000 1.070 105 M CB -0.331 30.788 32.600 -2.470 0.000 1.525 105 M HN 0.521 nan 8.290 nan 0.000 0.517 106 N N 0.845 119.453 118.700 -0.154 0.000 2.550 106 N HA -0.041 4.699 4.740 0.000 0.000 0.186 106 N C 1.609 177.131 175.510 0.020 0.000 1.110 106 N CA 0.781 53.923 53.050 0.153 0.000 0.912 106 N CB 0.100 38.680 38.487 0.155 0.000 0.968 106 N HN 0.349 nan 8.380 nan 0.000 0.448 107 A N 0.471 123.188 122.820 -0.173 0.000 2.019 107 A HA -0.114 4.206 4.320 0.000 0.000 0.219 107 A C 0.700 178.062 177.584 -0.371 0.000 1.164 107 A CA 0.616 52.435 52.037 -0.364 0.000 0.644 107 A CB -0.204 18.377 19.000 -0.699 0.000 0.805 107 A HN 0.299 nan 8.150 nan 0.000 0.449 108 W N 0.348 121.608 121.300 -0.066 0.000 2.311 108 W HA 0.390 5.050 4.660 0.001 0.000 0.317 108 W C 0.659 177.237 176.519 0.099 0.000 1.065 108 W CA -0.904 56.444 57.345 0.005 0.000 1.364 108 W CB 0.961 30.406 29.460 -0.025 0.000 1.233 108 W HN -0.003 nan 8.180 nan 0.000 0.409 109 V N 3.828 123.869 119.914 0.211 0.000 2.332 109 V HA -0.344 3.776 4.120 0.000 0.000 0.248 109 V C 2.357 178.530 176.094 0.132 0.000 1.055 109 V CA 2.681 65.066 62.300 0.141 0.000 1.038 109 V CB -1.050 30.817 31.823 0.072 0.000 0.651 109 V HN 0.684 nan 8.190 nan 0.000 0.450 110 A N -0.986 121.928 122.820 0.156 0.000 1.978 110 A HA -0.297 4.023 4.320 0.000 0.000 0.220 110 A C 1.945 179.561 177.584 0.054 0.000 1.170 110 A CA 2.071 54.151 52.037 0.073 0.000 0.636 110 A CB -0.882 18.189 19.000 0.119 0.000 0.810 110 A HN 0.780 nan 8.150 nan 0.000 0.448 111 W N 0.529 121.834 121.300 0.007 0.000 2.379 111 W HA -0.136 4.525 4.660 0.000 0.000 0.307 111 W C 2.363 178.852 176.519 -0.050 0.000 1.200 111 W CA 1.794 59.112 57.345 -0.045 0.000 1.297 111 W CB -0.208 29.227 29.460 -0.042 0.000 1.140 111 W HN 0.280 nan 8.180 nan 0.000 0.507 112 R N 0.387 120.929 120.500 0.070 0.000 2.096 112 R HA -0.183 4.157 4.340 0.000 0.000 0.235 112 R C 1.676 177.814 176.300 -0.269 0.000 1.127 112 R CA 1.854 57.861 56.100 -0.156 0.000 0.968 112 R CB -0.654 29.697 30.300 0.084 0.000 0.861 112 R HN 0.232 nan 8.270 nan 0.000 0.440 113 N N -0.073 118.508 118.700 -0.198 0.000 2.333 113 N HA -0.040 4.700 4.740 0.000 0.000 0.178 113 N C 1.045 176.361 175.510 -0.323 0.000 1.018 113 N CA 0.812 53.729 53.050 -0.222 0.000 0.882 113 N CB 0.197 38.585 38.487 -0.164 0.000 0.984 113 N HN 0.197 nan 8.380 nan 0.000 0.434 114 R N -0.990 119.247 120.500 -0.439 0.000 2.487 114 R HA 0.333 4.674 4.340 0.000 0.000 0.272 114 R C 1.072 177.131 176.300 -0.402 0.000 0.928 114 R CA 0.016 55.771 56.100 -0.576 0.000 1.077 114 R CB -0.176 29.341 30.300 -1.305 0.000 1.265 114 R HN 0.202 nan 8.270 nan 0.000 0.537 115 c N 0.414 118.746 118.600 -0.447 0.000 2.374 115 c HA 0.256 4.826 4.570 0.000 0.000 0.412 115 c C 1.170 174.939 174.090 -0.536 0.000 1.421 115 c CA -0.441 55.661 56.329 -0.380 0.000 2.484 115 c CB 0.275 42.560 42.510 -0.375 0.000 2.598 115 c HN 0.248 nan 8.230 nan 0.000 0.584 116 K N 1.233 120.982 120.400 -1.085 0.000 2.530 116 K HA 0.247 4.567 4.320 0.000 0.000 0.280 116 K C 1.186 177.552 176.600 -0.391 0.000 1.004 116 K CA 1.385 57.126 56.287 -0.911 0.000 1.071 116 K CB -0.140 31.653 32.500 -1.178 0.000 0.876 116 K HN 0.751 nan 8.250 nan 0.000 0.487 117 G N 2.356 111.034 108.800 -0.204 0.000 2.234 117 G HA2 -0.322 3.639 3.960 0.000 0.000 0.260 117 G HA3 -0.322 3.639 3.960 0.000 0.000 0.260 117 G C 0.291 175.150 174.900 -0.068 0.000 0.987 117 G CA 0.827 45.861 45.100 -0.110 0.000 0.625 117 G HN 0.885 nan 8.290 nan 0.000 0.532 118 T N -2.206 112.308 114.554 -0.066 0.000 2.893 118 T HA 0.542 4.892 4.350 0.000 0.000 0.279 118 T C 0.048 174.773 174.700 0.042 0.000 0.991 118 T CA 0.387 62.483 62.100 -0.006 0.000 0.950 118 T CB 1.805 70.685 68.868 0.019 0.000 1.223 118 T HN 0.105 nan 8.240 nan 0.000 0.585 119 D N 0.897 121.333 120.400 0.059 0.000 2.608 119 D HA 0.132 4.772 4.640 0.000 0.000 0.224 119 D C 1.630 178.010 176.300 0.134 0.000 1.123 119 D CA -0.183 53.858 54.000 0.068 0.000 1.030 119 D CB -0.587 40.229 40.800 0.027 0.000 1.093 119 D HN 0.528 nan 8.370 nan 0.000 0.497 120 V N 1.089 121.116 119.914 0.189 0.000 2.688 120 V HA -0.237 3.883 4.120 0.000 0.000 0.256 120 V C 1.961 178.244 176.094 0.314 0.000 1.084 120 V CA 1.639 64.133 62.300 0.323 0.000 1.103 120 V CB -0.829 31.161 31.823 0.278 0.000 0.688 120 V HN 0.371 nan 8.190 nan 0.000 0.480 121 Q N 1.605 121.517 119.800 0.186 0.000 2.437 121 Q HA 0.108 4.448 4.340 0.000 0.000 0.210 121 Q C 1.999 178.053 176.000 0.090 0.000 0.972 121 Q CA 1.653 57.542 55.803 0.143 0.000 0.903 121 Q CB -0.681 28.114 28.738 0.095 0.000 0.967 121 Q HN 0.730 nan 8.270 nan 0.000 0.486 122 A N -0.640 122.196 122.820 0.027 0.000 2.015 122 A HA -0.112 4.208 4.320 0.000 0.000 0.219 122 A C 1.371 178.797 177.584 -0.263 0.000 1.163 122 A CA 0.994 52.938 52.037 -0.155 0.000 0.646 122 A CB -0.942 17.893 19.000 -0.275 0.000 0.806 122 A HN 0.655 nan 8.150 nan 0.000 0.448 123 W N -0.053 121.295 121.300 0.081 0.000 2.800 123 W HA 0.144 4.805 4.660 0.000 0.000 0.249 123 W C 1.558 178.115 176.519 0.064 0.000 1.294 123 W CA 0.796 58.193 57.345 0.088 0.000 1.402 123 W CB -0.038 29.494 29.460 0.121 0.000 1.126 123 W HN 0.490 nan 8.180 nan 0.000 0.652 124 I N -2.435 118.246 120.570 0.185 0.000 4.225 124 I HA 0.355 4.525 4.170 0.000 0.000 0.327 124 I C 0.777 176.930 176.117 0.060 0.000 1.422 124 I CA -0.602 60.772 61.300 0.123 0.000 1.150 124 I CB -0.248 37.830 38.000 0.131 0.000 1.192 124 I HN -0.324 nan 8.210 nan 0.000 0.440 125 R N 2.222 122.738 120.500 0.026 0.000 2.370 125 R HA 0.392 4.732 4.340 0.000 0.000 0.309 125 R C 1.076 177.371 176.300 -0.009 0.000 1.059 125 R CA 1.361 57.462 56.100 0.001 0.000 0.981 125 R CB 0.414 30.700 30.300 -0.024 0.000 0.972 125 R HN 0.583 nan 8.270 nan 0.000 0.437 126 G N 2.870 111.670 108.800 -0.001 0.000 2.195 126 G HA2 -0.254 3.706 3.960 0.000 0.000 0.224 126 G HA3 -0.254 3.706 3.960 0.000 0.000 0.224 126 G C -0.130 174.772 174.900 0.004 0.000 0.990 126 G CA -0.081 45.017 45.100 -0.004 0.000 0.639 126 G HN 0.647 nan 8.290 nan 0.000 0.514 127 c N 2.351 120.958 118.600 0.012 0.000 2.289 127 c HA 0.452 5.022 4.570 0.000 0.000 0.340 127 c C 2.004 176.103 174.090 0.015 0.000 1.152 127 c CA -0.297 56.041 56.329 0.015 0.000 1.650 127 c CB -0.323 42.201 42.510 0.024 0.000 2.203 127 c HN 0.587 nan 8.230 nan 0.000 0.511 128 R N 1.856 122.362 120.500 0.010 0.000 2.174 128 R HA -0.151 4.190 4.340 0.000 0.000 0.253 128 R C 1.015 177.322 176.300 0.012 0.000 1.165 128 R CA 0.766 56.872 56.100 0.009 0.000 0.984 128 R CB -0.560 29.744 30.300 0.006 0.000 0.873 128 R HN 0.722 nan 8.270 nan 0.000 0.456 129 L N 0.000 121.231 121.223 0.013 0.000 2.949 129 L HA 0.000 4.340 4.340 0.000 0.000 0.249 129 L CA 0.000 54.848 54.840 0.013 0.000 0.813 129 L CB 0.000 42.071 42.059 0.020 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502