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 1lcn_1_B 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 0.000 176.630 176.600 0.050 0.000 0.988 1 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 1 K CB 0.000 32.433 32.500 -0.112 0.000 1.064 2 V N 4.982 124.905 119.914 0.016 0.000 2.347 2 V HA 0.425 4.546 4.120 0.001 0.000 0.280 2 V C -0.286 175.842 176.094 0.056 0.000 1.021 2 V CA -0.572 61.794 62.300 0.111 0.000 0.847 2 V CB 0.429 32.312 31.823 0.100 0.000 0.990 2 V HN 0.557 nan 8.190 nan 0.000 0.444 3 F N 2.574 122.539 119.950 0.024 0.000 2.410 3 F HA 0.575 5.102 4.527 -0.000 0.000 0.334 3 F C 1.273 176.950 175.800 -0.205 0.000 1.134 3 F CA 0.485 58.424 58.000 -0.101 0.000 1.227 3 F CB 0.886 39.778 39.000 -0.180 0.000 1.194 3 F HN 0.544 nan 8.300 nan 0.000 0.571 4 G N 1.638 110.424 108.800 -0.023 0.000 2.476 4 G HA2 0.249 4.209 3.960 0.001 0.000 0.286 4 G HA3 0.249 4.209 3.960 0.001 0.000 0.286 4 G C 0.711 175.430 174.900 -0.302 0.000 1.177 4 G CA -0.600 44.438 45.100 -0.103 0.000 0.870 4 G HN 0.774 nan 8.290 nan 0.000 0.528 5 R N 0.179 120.497 120.500 -0.303 0.000 2.097 5 R HA -0.162 4.179 4.340 0.001 0.000 0.236 5 R C 2.235 178.441 176.300 -0.155 0.000 1.135 5 R CA 2.390 58.300 56.100 -0.316 0.000 0.934 5 R CB -0.634 29.702 30.300 0.059 0.000 0.846 5 R HN 0.532 nan 8.270 nan 0.000 0.431 6 c N 0.402 118.971 118.600 -0.051 0.000 2.464 6 c HA 0.022 4.592 4.570 0.001 0.000 0.278 6 c C 2.470 176.557 174.090 -0.005 0.000 1.375 6 c CA 0.477 56.801 56.329 -0.009 0.000 1.761 6 c CB -0.672 41.844 42.510 0.010 0.000 1.944 6 c HN 0.664 nan 8.230 nan 0.000 0.509 7 E N 0.889 121.090 120.200 0.001 0.000 2.077 7 E HA -0.236 4.114 4.350 0.001 0.000 0.193 7 E C 2.050 178.733 176.600 0.139 0.000 0.989 7 E CA 1.120 57.569 56.400 0.082 0.000 0.800 7 E CB -0.170 29.590 29.700 0.099 0.000 0.746 7 E HN 0.502 nan 8.360 nan 0.000 0.452 8 L N 0.828 122.068 121.223 0.030 0.000 2.093 8 L HA -0.016 4.325 4.340 0.001 0.000 0.208 8 L C 2.284 179.060 176.870 -0.157 0.000 1.085 8 L CA 2.026 56.722 54.840 -0.239 0.000 0.755 8 L CB -0.673 41.084 42.059 -0.504 0.000 0.904 8 L HN 0.194 nan 8.230 nan 0.000 0.435 9 A N -0.327 122.446 122.820 -0.079 0.000 1.883 9 A HA -0.161 4.159 4.320 0.001 0.000 0.217 9 A C 2.459 180.041 177.584 -0.004 0.000 1.186 9 A CA 1.991 54.020 52.037 -0.013 0.000 0.624 9 A CB -1.216 17.805 19.000 0.034 0.000 0.822 9 A HN 0.569 nan 8.150 nan 0.000 0.444 10 A N -0.299 122.526 122.820 0.008 0.000 1.902 10 A HA 0.180 4.501 4.320 0.001 0.000 0.217 10 A C 2.511 180.107 177.584 0.021 0.000 1.181 10 A CA 2.089 54.137 52.037 0.018 0.000 0.623 10 A CB -1.004 18.013 19.000 0.028 0.000 0.818 10 A HN 1.069 nan 8.150 nan 0.000 0.443 11 A N -0.523 122.318 122.820 0.035 0.000 1.902 11 A HA -0.106 4.214 4.320 0.001 0.000 0.217 11 A C 2.255 179.886 177.584 0.077 0.000 1.181 11 A CA 1.796 53.880 52.037 0.079 0.000 0.623 11 A CB -0.530 18.520 19.000 0.084 0.000 0.818 11 A HN 0.529 nan 8.150 nan 0.000 0.443 12 M N -0.982 118.585 119.600 -0.054 0.000 2.229 12 M HA -0.108 4.373 4.480 0.001 0.000 0.264 12 M C 2.243 178.493 176.300 -0.082 0.000 1.063 12 M CA 1.781 57.010 55.300 -0.119 0.000 1.114 12 M CB -0.242 32.249 32.600 -0.182 0.000 1.387 12 M HN 0.459 nan 8.290 nan 0.000 0.420 13 K N 0.558 120.935 120.400 -0.038 0.000 2.097 13 K HA -0.160 4.161 4.320 0.001 0.000 0.205 13 K C 2.098 178.674 176.600 -0.040 0.000 1.050 13 K CA 1.237 57.508 56.287 -0.027 0.000 0.938 13 K CB 0.021 32.521 32.500 -0.000 0.000 0.718 13 K HN 0.119 nan 8.250 nan 0.000 0.442 14 R N -0.383 120.091 120.500 -0.043 0.000 2.120 14 R HA -0.117 4.224 4.340 0.001 0.000 0.234 14 R C 1.057 177.225 176.300 -0.220 0.000 1.123 14 R CA 1.606 57.635 56.100 -0.118 0.000 0.975 14 R CB -0.078 30.146 30.300 -0.127 0.000 0.866 14 R HN 0.339 nan 8.270 nan 0.000 0.446 15 H N -1.575 117.423 119.070 -0.120 0.000 2.524 15 H HA 0.246 4.802 4.556 0.000 0.000 0.280 15 H C 0.621 175.832 175.328 -0.195 0.000 1.018 15 H CA 0.640 56.595 56.048 -0.155 0.000 1.165 15 H CB 0.875 30.522 29.762 -0.191 0.000 1.411 15 H HN 0.464 nan 8.280 nan 0.000 0.569 16 G N 0.658 109.407 108.800 -0.085 0.000 2.182 16 G HA2 -0.275 3.686 3.960 0.001 0.000 0.248 16 G HA3 -0.275 3.686 3.960 0.001 0.000 0.248 16 G C 0.797 175.608 174.900 -0.148 0.000 1.042 16 G CA 0.398 45.445 45.100 -0.089 0.000 0.775 16 G HN 0.464 nan 8.290 nan 0.000 0.501 17 L N -0.526 120.559 121.223 -0.230 0.000 2.416 17 L HA 0.173 4.513 4.340 0.001 0.000 0.216 17 L C 1.300 178.124 176.870 -0.076 0.000 1.098 17 L CA 0.166 54.764 54.840 -0.403 0.000 0.840 17 L CB 0.051 41.588 42.059 -0.870 0.000 0.981 17 L HN 0.268 nan 8.230 nan 0.000 0.462 18 D N 1.264 121.684 120.400 0.033 0.000 2.412 18 D HA -0.061 4.579 4.640 0.001 0.000 0.257 18 D C 0.498 176.915 176.300 0.195 0.000 1.217 18 D CA 0.508 54.598 54.000 0.151 0.000 0.897 18 D CB 0.190 41.049 40.800 0.099 0.000 1.132 18 D HN 0.040 nan 8.370 nan 0.000 0.493 19 N N 2.286 121.150 118.700 0.272 0.000 2.800 19 N HA -0.304 4.437 4.740 0.001 0.000 0.250 19 N C -0.766 174.885 175.510 0.236 0.000 1.078 19 N CA 0.373 53.555 53.050 0.219 0.000 0.804 19 N CB -1.924 36.635 38.487 0.120 0.000 1.135 19 N HN 0.536 nan 8.380 nan 0.000 0.565 20 Y N 2.409 122.847 120.300 0.229 0.000 2.465 20 Y HA 0.114 4.664 4.550 0.001 0.000 0.331 20 Y C 1.262 177.345 175.900 0.305 0.000 1.102 20 Y CA 0.294 58.508 58.100 0.190 0.000 1.358 20 Y CB 0.472 38.988 38.460 0.093 0.000 1.213 20 Y HN 0.061 nan 8.280 nan 0.000 0.525 21 R N 3.782 124.080 120.500 -0.336 0.000 3.758 21 R HA -0.209 4.131 4.340 0.001 0.000 0.299 21 R C 1.001 177.280 176.300 -0.034 0.000 1.182 21 R CA 1.004 57.014 56.100 -0.150 0.000 0.809 21 R CB -2.284 28.024 30.300 0.012 0.000 1.249 21 R HN 1.491 nan 8.270 nan 0.000 0.497 22 G N -1.496 107.276 108.800 -0.047 0.000 2.159 22 G HA2 -0.371 3.589 3.960 0.001 0.000 0.256 22 G HA3 -0.371 3.589 3.960 0.001 0.000 0.256 22 G C -0.241 174.526 174.900 -0.222 0.000 0.977 22 G CA 0.448 45.459 45.100 -0.149 0.000 0.652 22 G HN 0.361 nan 8.290 nan 0.000 0.531 23 Y N 2.448 122.813 120.300 0.108 0.000 2.404 23 Y HA 0.522 5.072 4.550 0.000 0.000 0.344 23 Y C 1.256 177.278 175.900 0.204 0.000 0.970 23 Y CA -0.270 57.872 58.100 0.070 0.000 1.180 23 Y CB 1.069 39.459 38.460 -0.117 0.000 1.138 23 Y HN 0.381 nan 8.280 nan 0.000 0.510 24 S N 2.346 118.188 115.700 0.237 0.000 2.576 24 S HA -0.037 4.434 4.470 0.001 0.000 0.272 24 S C 1.198 175.999 174.600 0.334 0.000 1.352 24 S CA -0.727 57.619 58.200 0.243 0.000 1.021 24 S CB 0.743 64.042 63.200 0.165 0.000 0.887 24 S HN 0.763 nan 8.310 nan 0.000 0.542 25 L N 2.820 124.236 121.223 0.322 0.000 2.081 25 L HA 0.045 4.385 4.340 0.001 0.000 0.212 25 L C 2.434 179.486 176.870 0.303 0.000 1.080 25 L CA 2.451 57.499 54.840 0.347 0.000 0.754 25 L CB -1.494 40.689 42.059 0.206 0.000 0.893 25 L HN 1.010 nan 8.230 nan 0.000 0.433 26 G N -1.010 107.941 108.800 0.252 0.000 2.450 26 G HA2 -0.307 3.653 3.960 0.001 0.000 0.220 26 G HA3 -0.307 3.653 3.960 0.001 0.000 0.220 26 G C 1.504 176.529 174.900 0.208 0.000 1.130 26 G CA 0.789 46.055 45.100 0.277 0.000 0.760 26 G HN 0.464 nan 8.290 nan 0.000 0.557 27 N N 0.269 119.057 118.700 0.146 0.000 2.084 27 N HA -0.114 4.626 4.740 0.001 0.000 0.190 27 N C 1.988 177.389 175.510 -0.183 0.000 1.030 27 N CA 1.241 54.316 53.050 0.042 0.000 0.849 27 N CB -0.311 38.118 38.487 -0.097 0.000 1.012 27 N HN 0.600 nan 8.380 nan 0.000 0.423 28 W N 1.072 122.329 121.300 -0.072 0.000 2.388 28 W HA -0.027 4.635 4.660 0.003 0.000 0.294 28 W C 2.335 178.743 176.519 -0.186 0.000 1.212 28 W CA 0.054 57.268 57.345 -0.218 0.000 1.271 28 W CB -0.687 28.652 29.460 -0.201 0.000 1.126 28 W HN -0.185 nan 8.180 nan 0.000 0.535 29 V N -0.503 119.482 119.914 0.118 0.000 2.358 29 V HA -0.313 3.808 4.120 0.001 0.000 0.246 29 V C 2.163 178.146 176.094 -0.185 0.000 1.047 29 V CA 1.694 64.042 62.300 0.080 0.000 1.035 29 V CB -1.135 30.802 31.823 0.190 0.000 0.658 29 V HN 0.413 nan 8.190 nan 0.000 0.452 30 c N 0.419 118.760 118.600 -0.431 0.000 2.429 30 c HA -0.096 4.475 4.570 0.001 0.000 0.277 30 c C 3.091 176.933 174.090 -0.414 0.000 1.262 30 c CA 0.858 56.650 56.329 -0.894 0.000 1.733 30 c CB -1.190 40.932 42.510 -0.647 0.000 2.010 30 c HN 0.582 nan 8.230 nan 0.000 0.483 31 A N 0.424 123.144 122.820 -0.167 0.000 1.883 31 A HA 0.055 4.375 4.320 0.001 0.000 0.217 31 A C 2.486 179.945 177.584 -0.209 0.000 1.186 31 A CA 2.350 54.315 52.037 -0.120 0.000 0.624 31 A CB -1.240 17.547 19.000 -0.354 0.000 0.822 31 A HN 0.848 nan 8.150 nan 0.000 0.444 32 A N -0.740 121.944 122.820 -0.227 0.000 1.933 32 A HA -0.146 4.174 4.320 0.001 0.000 0.218 32 A C 2.160 179.472 177.584 -0.452 0.000 1.175 32 A CA 1.961 53.885 52.037 -0.188 0.000 0.628 32 A CB -0.393 18.616 19.000 0.016 0.000 0.814 32 A HN 0.341 nan 8.150 nan 0.000 0.444 33 K N -0.619 119.281 120.400 -0.833 0.000 2.009 33 K HA -0.118 4.203 4.320 0.001 0.000 0.210 33 K C 1.456 177.442 176.600 -1.023 0.000 1.049 33 K CA 1.652 57.065 56.287 -1.457 0.000 0.929 33 K CB -0.507 30.959 32.500 -1.724 0.000 0.714 33 K HN 0.476 nan 8.250 nan 0.000 0.440 34 F N 1.270 120.981 119.950 -0.398 0.000 2.664 34 F HA 0.065 4.593 4.527 0.001 0.000 0.296 34 F C 2.271 177.992 175.800 -0.131 0.000 1.125 34 F CA 0.429 58.296 58.000 -0.222 0.000 1.444 34 F CB 0.025 38.921 39.000 -0.173 0.000 1.114 34 F HN 0.022 nan 8.300 nan 0.000 0.576 35 E N -0.235 119.962 120.200 -0.006 0.000 2.122 35 E HA -0.057 4.293 4.350 0.001 0.000 0.190 35 E C 1.877 178.479 176.600 0.005 0.000 0.977 35 E CA 1.577 58.002 56.400 0.042 0.000 0.820 35 E CB -0.191 29.546 29.700 0.062 0.000 0.770 35 E HN 0.404 nan 8.360 nan 0.000 0.462 36 S N -0.953 114.706 115.700 -0.068 0.000 2.817 36 S HA 0.102 4.573 4.470 0.001 0.000 0.262 36 S C 0.407 174.953 174.600 -0.089 0.000 1.051 36 S CA 0.113 58.288 58.200 -0.042 0.000 1.185 36 S CB 0.258 63.462 63.200 0.006 0.000 1.152 36 S HN 0.053 nan 8.310 nan 0.000 0.653 37 N N 1.111 119.660 118.700 -0.252 0.000 2.754 37 N HA -0.209 4.531 4.740 0.001 0.000 0.248 37 N C -0.460 174.951 175.510 -0.164 0.000 1.093 37 N CA 0.870 53.720 53.050 -0.334 0.000 0.699 37 N CB -2.419 35.985 38.487 -0.138 0.000 1.016 37 N HN 0.587 nan 8.380 nan 0.000 0.552 38 F N -3.564 116.361 119.950 -0.041 0.000 3.034 38 F HA -0.272 4.255 4.527 0.001 0.000 0.286 38 F C 0.763 176.626 175.800 0.104 0.000 0.804 38 F CA 0.792 58.804 58.000 0.021 0.000 1.161 38 F CB -2.074 36.967 39.000 0.067 0.000 1.317 38 F HN 0.432 nan 8.300 nan 0.000 0.453 39 N N 0.695 119.518 118.700 0.205 0.000 2.437 39 N HA 0.323 5.063 4.740 0.001 0.000 0.259 39 N C 1.105 176.706 175.510 0.153 0.000 0.983 39 N CA 0.468 53.620 53.050 0.170 0.000 0.937 39 N CB 1.202 39.751 38.487 0.103 0.000 1.122 39 N HN 0.177 nan 8.380 nan 0.000 0.499 40 T N 0.494 115.160 114.554 0.186 0.000 3.007 40 T HA -0.092 4.258 4.350 0.001 0.000 0.270 40 T C 0.889 175.661 174.700 0.120 0.000 1.107 40 T CA 1.081 63.276 62.100 0.158 0.000 1.118 40 T CB -0.019 68.966 68.868 0.195 0.000 0.889 40 T HN 0.495 nan 8.240 nan 0.000 0.506 41 Q N 0.719 120.582 119.800 0.104 0.000 2.319 41 Q HA 0.436 4.777 4.340 0.001 0.000 0.202 41 Q C 0.865 176.911 176.000 0.077 0.000 0.896 41 Q CA 0.018 55.875 55.803 0.090 0.000 0.942 41 Q CB 0.261 29.042 28.738 0.071 0.000 1.083 41 Q HN 0.714 nan 8.270 nan 0.000 0.510 42 A N 2.156 125.019 122.820 0.073 0.000 2.546 42 A HA 0.271 4.592 4.320 0.001 0.000 0.243 42 A C 0.455 178.055 177.584 0.026 0.000 1.063 42 A CA 0.430 52.495 52.037 0.046 0.000 0.757 42 A CB 0.017 19.043 19.000 0.044 0.000 0.991 42 A HN 0.232 nan 8.150 nan 0.000 0.503 43 T N 0.269 114.810 114.554 -0.021 0.000 2.912 43 T HA 0.609 4.959 4.350 0.001 0.000 0.299 43 T C -0.939 173.697 174.700 -0.108 0.000 1.052 43 T CA -0.909 61.121 62.100 -0.116 0.000 0.996 43 T CB 1.600 70.377 68.868 -0.152 0.000 1.070 43 T HN 0.697 nan 8.240 nan 0.000 0.465 44 N N 1.626 120.235 118.700 -0.152 0.000 2.533 44 N HA 0.202 4.942 4.740 0.001 0.000 0.289 44 N C -1.021 174.424 175.510 -0.108 0.000 1.103 44 N CA -0.559 52.435 53.050 -0.092 0.000 0.877 44 N CB 1.781 40.244 38.487 -0.040 0.000 1.419 44 N HN 0.506 nan 8.380 nan 0.000 0.517 45 R N 2.655 123.104 120.500 -0.084 0.000 2.248 45 R HA 0.190 4.531 4.340 0.001 0.000 0.328 45 R C -0.250 176.030 176.300 -0.033 0.000 1.067 45 R CA -0.108 55.953 56.100 -0.066 0.000 0.924 45 R CB 0.402 30.672 30.300 -0.050 0.000 1.013 45 R HN 0.615 nan 8.270 nan 0.000 0.454 46 N N -0.532 118.153 118.700 -0.024 0.000 2.405 46 N HA 0.053 4.794 4.740 0.001 0.000 0.269 46 N C 1.344 176.851 175.510 -0.006 0.000 1.249 46 N CA -0.231 52.815 53.050 -0.007 0.000 0.974 46 N CB 0.765 39.255 38.487 0.006 0.000 1.204 46 N HN 0.461 nan 8.380 nan 0.000 0.565 47 T N -3.043 111.510 114.554 -0.001 0.000 2.978 47 T HA -0.113 4.237 4.350 0.001 0.000 0.262 47 T C 0.910 175.608 174.700 -0.004 0.000 1.063 47 T CA 0.689 62.788 62.100 -0.002 0.000 1.140 47 T CB -0.262 68.606 68.868 0.001 0.000 0.886 47 T HN 0.644 nan 8.240 nan 0.000 0.470 48 D N 1.881 122.279 120.400 -0.003 0.000 2.400 48 D HA 0.199 4.839 4.640 0.001 0.000 0.243 48 D C 1.302 177.593 176.300 -0.016 0.000 1.184 48 D CA 0.243 54.237 54.000 -0.009 0.000 0.853 48 D CB -1.093 39.704 40.800 -0.005 0.000 0.944 48 D HN 0.632 nan 8.370 nan 0.000 0.501 49 G N 0.128 108.920 108.800 -0.013 0.000 2.225 49 G HA2 -0.212 3.748 3.960 0.001 0.000 0.264 49 G HA3 -0.212 3.748 3.960 0.001 0.000 0.264 49 G C 0.139 175.033 174.900 -0.010 0.000 1.060 49 G CA 0.481 45.573 45.100 -0.014 0.000 0.833 49 G HN 0.932 nan 8.290 nan 0.000 0.498 50 S N -1.654 114.044 115.700 -0.002 0.000 2.697 50 S HA 0.927 5.397 4.470 0.001 0.000 0.289 50 S C -0.497 174.106 174.600 0.006 0.000 1.149 50 S CA 0.131 58.341 58.200 0.017 0.000 0.850 50 S CB 2.924 66.137 63.200 0.022 0.000 1.151 50 S HN 0.851 nan 8.310 nan 0.000 0.491 51 T N 1.445 116.012 114.554 0.021 0.000 2.933 51 T HA 0.497 4.847 4.350 0.001 0.000 0.305 51 T C -2.015 172.603 174.700 -0.137 0.000 1.092 51 T CA -0.739 61.274 62.100 -0.144 0.000 1.008 51 T CB 1.513 70.158 68.868 -0.371 0.000 1.102 51 T HN 0.638 nan 8.240 nan 0.000 0.469 52 D N 1.877 122.168 120.400 -0.181 0.000 2.232 52 D HA 0.371 5.012 4.640 0.001 0.000 0.242 52 D C -0.874 175.334 176.300 -0.154 0.000 1.093 52 D CA -0.013 53.970 54.000 -0.029 0.000 0.845 52 D CB 1.193 42.009 40.800 0.027 0.000 1.124 52 D HN 0.418 nan 8.370 nan 0.000 0.467 53 Y N 0.408 120.763 120.300 0.091 0.000 2.393 53 Y HA 0.490 5.041 4.550 0.002 0.000 0.341 53 Y C 1.208 177.154 175.900 0.077 0.000 0.988 53 Y CA -0.301 57.846 58.100 0.077 0.000 1.078 53 Y CB 2.073 40.576 38.460 0.073 0.000 1.203 53 Y HN 0.648 nan 8.280 nan 0.000 0.453 54 G N 1.898 110.830 108.800 0.219 0.000 2.693 54 G HA2 -0.304 3.657 3.960 0.001 0.000 0.226 54 G HA3 -0.304 3.657 3.960 0.001 0.000 0.226 54 G C 0.610 175.573 174.900 0.106 0.000 1.354 54 G CA -0.031 45.159 45.100 0.150 0.000 0.873 54 G HN 0.840 nan 8.290 nan 0.000 0.562 55 I N -0.208 120.408 120.570 0.076 0.000 2.454 55 I HA 0.035 4.206 4.170 0.001 0.000 0.254 55 I C 1.957 178.084 176.117 0.017 0.000 1.156 55 I CA 1.430 62.755 61.300 0.041 0.000 1.433 55 I CB -0.127 37.871 38.000 -0.003 0.000 1.082 55 I HN 0.362 nan 8.210 nan 0.000 0.432 56 L N 0.293 121.547 121.223 0.051 0.000 2.857 56 L HA 0.190 4.530 4.340 0.001 0.000 0.249 56 L C 0.041 177.082 176.870 0.285 0.000 1.172 56 L CA -0.173 54.718 54.840 0.085 0.000 0.980 56 L CB 0.242 42.327 42.059 0.043 0.000 1.299 56 L HN 0.161 nan 8.230 nan 0.000 0.535 57 Q N 1.268 121.191 119.800 0.205 0.000 2.431 57 Q HA -0.189 4.152 4.340 0.001 0.000 0.344 57 Q C -0.190 175.953 176.000 0.238 0.000 1.384 57 Q CA 1.019 56.945 55.803 0.204 0.000 0.984 57 Q CB -1.563 27.280 28.738 0.175 0.000 1.204 57 Q HN 0.508 nan 8.270 nan 0.000 0.392 58 I N 1.176 121.893 120.570 0.246 0.000 2.416 58 I HA 0.031 4.202 4.170 0.001 0.000 0.288 58 I C 1.071 177.370 176.117 0.303 0.000 1.051 58 I CA -0.255 61.169 61.300 0.207 0.000 1.375 58 I CB 0.589 38.684 38.000 0.158 0.000 1.407 58 I HN 0.167 nan 8.210 nan 0.000 0.516 59 N N 3.378 122.279 118.700 0.334 0.000 2.513 59 N HA -0.012 4.728 4.740 0.001 0.000 0.268 59 N C 1.144 176.900 175.510 0.410 0.000 1.180 59 N CA 0.085 53.355 53.050 0.366 0.000 0.948 59 N CB 0.951 39.633 38.487 0.325 0.000 1.083 59 N HN 0.604 nan 8.380 nan 0.000 0.455 60 S N 3.168 119.059 115.700 0.318 0.000 2.481 60 S HA -0.031 4.439 4.470 0.001 0.000 0.231 60 S C 1.645 176.283 174.600 0.063 0.000 0.996 60 S CA 0.398 58.737 58.200 0.231 0.000 0.942 60 S CB -0.082 63.299 63.200 0.301 0.000 0.768 60 S HN 0.586 nan 8.310 nan 0.000 0.520 61 R N -0.281 120.220 120.500 0.002 0.000 2.081 61 R HA -0.020 4.320 4.340 0.001 0.000 0.235 61 R C 1.445 177.461 176.300 -0.472 0.000 1.131 61 R CA 2.059 58.012 56.100 -0.246 0.000 0.960 61 R CB -0.174 29.960 30.300 -0.276 0.000 0.856 61 R HN 0.606 nan 8.270 nan 0.000 0.436 62 W N -2.663 118.440 121.300 -0.328 0.000 2.904 62 W HA 0.133 4.793 4.660 -0.000 0.000 0.265 62 W C 1.221 177.291 176.519 -0.747 0.000 1.138 62 W CA -0.740 56.201 57.345 -0.674 0.000 1.455 62 W CB -0.022 28.758 29.460 -1.133 0.000 0.924 62 W HN 0.041 nan 8.180 nan 0.000 0.619 63 W N -0.077 121.349 121.300 0.211 0.000 2.762 63 W HA 0.208 4.868 4.660 -0.001 0.000 0.265 63 W C 0.929 177.484 176.519 0.061 0.000 1.263 63 W CA 0.178 57.596 57.345 0.123 0.000 1.411 63 W CB -0.419 29.101 29.460 0.099 0.000 1.065 63 W HN -0.306 nan 8.180 nan 0.000 0.609 64 c N -1.411 117.303 118.600 0.191 0.000 3.236 64 c HA 0.524 5.094 4.570 0.001 0.000 0.312 64 c C -0.468 173.625 174.090 0.005 0.000 1.374 64 c CA -1.381 54.994 56.329 0.076 0.000 1.455 64 c CB 1.043 43.564 42.510 0.019 0.000 1.834 64 c HN 0.271 nan 8.230 nan 0.000 0.460 65 N N 0.969 119.652 118.700 -0.029 0.000 2.437 65 N HA 0.292 5.033 4.740 0.001 0.000 0.259 65 N C -0.527 174.944 175.510 -0.064 0.000 0.983 65 N CA -0.076 52.950 53.050 -0.040 0.000 0.937 65 N CB 0.948 39.416 38.487 -0.032 0.000 1.122 65 N HN 0.891 nan 8.380 nan 0.000 0.499 66 D N 3.075 123.449 120.400 -0.043 0.000 2.463 66 D HA 0.194 4.835 4.640 0.001 0.000 0.224 66 D C 1.108 177.405 176.300 -0.006 0.000 1.174 66 D CA -0.091 53.890 54.000 -0.032 0.000 0.829 66 D CB -0.067 40.755 40.800 0.037 0.000 0.993 66 D HN 0.829 nan 8.370 nan 0.000 0.497 67 G N 0.815 109.604 108.800 -0.018 0.000 2.217 67 G HA2 -0.391 3.570 3.960 0.001 0.000 0.246 67 G HA3 -0.391 3.570 3.960 0.001 0.000 0.246 67 G C 1.371 176.262 174.900 -0.014 0.000 0.990 67 G CA 0.225 45.317 45.100 -0.013 0.000 0.627 67 G HN 0.406 nan 8.290 nan 0.000 0.522 68 R N 0.287 120.777 120.500 -0.017 0.000 2.140 68 R HA 0.257 4.597 4.340 0.001 0.000 0.213 68 R C 1.485 177.763 176.300 -0.037 0.000 1.059 68 R CA 1.723 57.809 56.100 -0.024 0.000 1.000 68 R CB 0.211 30.497 30.300 -0.023 0.000 0.910 68 R HN 0.601 nan 8.270 nan 0.000 0.455 69 T N -1.255 113.271 114.554 -0.047 0.000 3.734 69 T HA 0.331 4.681 4.350 0.001 0.000 0.238 69 T C -2.744 171.925 174.700 -0.052 0.000 1.205 69 T CA -1.718 60.348 62.100 -0.057 0.000 1.606 69 T CB 1.040 69.857 68.868 -0.084 0.000 0.832 69 T HN -0.142 nan 8.240 nan 0.000 0.655 70 P HA 0.369 nan 4.420 nan 0.000 0.268 70 P C 1.089 178.371 177.300 -0.030 0.000 1.204 70 P CA 0.852 63.933 63.100 -0.031 0.000 0.768 70 P CB 0.608 32.294 31.700 -0.023 0.000 0.842 71 G N 0.868 109.652 108.800 -0.026 0.000 2.141 71 G HA2 -0.187 3.774 3.960 0.001 0.000 0.242 71 G HA3 -0.187 3.774 3.960 0.001 0.000 0.242 71 G C 0.098 174.980 174.900 -0.030 0.000 0.982 71 G CA 0.208 45.294 45.100 -0.022 0.000 0.662 71 G HN 0.863 nan 8.290 nan 0.000 0.527 72 S N -0.876 114.797 115.700 -0.045 0.000 2.547 72 S HA 0.757 5.227 4.470 0.001 0.000 0.281 72 S C 1.151 175.701 174.600 -0.082 0.000 1.118 72 S CA 0.656 58.816 58.200 -0.067 0.000 0.947 72 S CB 1.161 64.305 63.200 -0.093 0.000 1.053 72 S HN 0.884 nan 8.310 nan 0.000 0.482 73 R N 3.004 123.458 120.500 -0.077 0.000 3.896 73 R HA -0.314 4.026 4.340 0.001 0.000 0.391 73 R C 0.125 176.410 176.300 -0.025 0.000 0.244 73 R CA 1.571 57.633 56.100 -0.063 0.000 1.261 73 R CB -1.420 28.744 30.300 -0.226 0.000 0.966 73 R HN 1.005 nan 8.270 nan 0.000 0.576 74 N N 1.113 119.791 118.700 -0.037 0.000 2.688 74 N HA -0.210 4.530 4.740 0.001 0.000 0.258 74 N C 0.462 176.007 175.510 0.058 0.000 1.016 74 N CA 0.389 53.448 53.050 0.015 0.000 0.747 74 N CB -0.465 38.024 38.487 0.003 0.000 0.895 74 N HN 0.378 nan 8.380 nan 0.000 0.543 75 L N -0.736 120.530 121.223 0.071 0.000 2.265 75 L HA -0.178 4.163 4.340 0.001 0.000 0.215 75 L C 2.112 179.114 176.870 0.219 0.000 1.117 75 L CA 1.062 55.979 54.840 0.128 0.000 0.782 75 L CB -0.168 41.922 42.059 0.051 0.000 0.914 75 L HN 0.581 nan 8.230 nan 0.000 0.441 76 c N -0.663 118.092 118.600 0.258 0.000 2.696 76 c HA 0.141 4.711 4.570 0.001 0.000 0.264 76 c C 1.281 175.435 174.090 0.107 0.000 1.288 76 c CA -0.443 56.005 56.329 0.198 0.000 1.717 76 c CB -1.510 41.127 42.510 0.212 0.000 1.893 76 c HN 0.722 nan 8.230 nan 0.000 0.577 77 N N 1.053 119.806 118.700 0.088 0.000 2.708 77 N HA -0.188 4.553 4.740 0.001 0.000 0.255 77 N C -0.638 174.891 175.510 0.032 0.000 1.046 77 N CA 1.098 54.178 53.050 0.049 0.000 0.715 77 N CB -1.278 37.235 38.487 0.043 0.000 0.895 77 N HN 0.759 nan 8.380 nan 0.000 0.545 78 I N -4.048 116.538 120.570 0.027 0.000 2.918 78 I HA 0.681 4.852 4.170 0.001 0.000 0.301 78 I C -2.742 173.363 176.117 -0.020 0.000 1.312 78 I CA -2.181 59.121 61.300 0.004 0.000 1.007 78 I CB 2.581 40.584 38.000 0.004 0.000 1.281 78 I HN -0.215 nan 8.210 nan 0.000 0.440 79 P HA 0.177 nan 4.420 nan 0.000 0.275 79 P C 0.462 177.680 177.300 -0.137 0.000 1.228 79 P CA -0.210 62.846 63.100 -0.075 0.000 0.786 79 P CB 1.453 33.118 31.700 -0.059 0.000 0.927 80 c N 1.458 119.910 118.600 -0.247 0.000 2.410 80 c HA -0.121 4.449 4.570 0.001 0.000 0.281 80 c C 2.932 176.733 174.090 -0.482 0.000 1.318 80 c CA 1.765 57.786 56.329 -0.513 0.000 1.776 80 c CB -1.918 39.967 42.510 -1.041 0.000 1.942 80 c HN 0.715 nan 8.230 nan 0.000 0.508 81 S N 1.718 117.254 115.700 -0.273 0.000 2.419 81 S HA -0.086 4.384 4.470 0.001 0.000 0.233 81 S C 1.891 176.454 174.600 -0.062 0.000 1.016 81 S CA 1.272 59.400 58.200 -0.121 0.000 0.974 81 S CB -0.439 62.727 63.200 -0.057 0.000 0.786 81 S HN 0.642 nan 8.310 nan 0.000 0.492 82 A N 1.694 124.472 122.820 -0.070 0.000 2.067 82 A HA 0.256 4.577 4.320 0.001 0.000 0.219 82 A C 2.109 179.682 177.584 -0.019 0.000 1.158 82 A CA 0.929 52.946 52.037 -0.033 0.000 0.661 82 A CB -0.699 18.282 19.000 -0.032 0.000 0.801 82 A HN 0.582 nan 8.150 nan 0.000 0.452 83 L N -0.856 120.350 121.223 -0.027 0.000 2.610 83 L HA 0.078 4.418 4.340 0.001 0.000 0.232 83 L C 1.324 178.238 176.870 0.073 0.000 1.149 83 L CA 0.240 55.093 54.840 0.023 0.000 0.872 83 L CB -0.168 41.920 42.059 0.047 0.000 0.992 83 L HN 0.331 nan 8.230 nan 0.000 0.447 84 L N -1.501 119.764 121.223 0.070 0.000 2.667 84 L HA 0.157 4.498 4.340 0.001 0.000 0.232 84 L C 1.174 178.089 176.870 0.074 0.000 1.138 84 L CA -0.158 54.742 54.840 0.101 0.000 0.921 84 L CB 0.347 42.482 42.059 0.127 0.000 1.180 84 L HN 0.066 nan 8.230 nan 0.000 0.487 85 S N -0.868 114.864 115.700 0.053 0.000 2.592 85 S HA 0.098 4.568 4.470 0.001 0.000 0.271 85 S C 1.424 176.068 174.600 0.073 0.000 1.326 85 S CA -0.352 57.877 58.200 0.049 0.000 1.024 85 S CB 1.405 64.622 63.200 0.028 0.000 0.921 85 S HN 0.205 nan 8.310 nan 0.000 0.527 86 S N 1.688 117.428 115.700 0.068 0.000 2.447 86 S HA -0.038 4.432 4.470 0.001 0.000 0.233 86 S C 0.395 175.075 174.600 0.133 0.000 1.006 86 S CA 0.552 58.806 58.200 0.090 0.000 0.957 86 S CB -0.303 62.911 63.200 0.024 0.000 0.773 86 S HN 0.831 nan 8.310 nan 0.000 0.507 87 D N 1.653 122.102 120.400 0.082 0.000 2.316 87 D HA 0.129 4.769 4.640 0.001 0.000 0.245 87 D C 0.976 177.284 176.300 0.015 0.000 1.171 87 D CA -0.462 53.578 54.000 0.066 0.000 0.856 87 D CB 0.405 41.230 40.800 0.041 0.000 1.090 87 D HN 0.332 nan 8.370 nan 0.000 0.476 88 I N 0.816 121.362 120.570 -0.039 0.000 3.564 88 I HA 0.001 4.172 4.170 0.001 0.000 0.294 88 I C 1.176 177.092 176.117 -0.334 0.000 1.289 88 I CA -0.165 61.025 61.300 -0.183 0.000 1.325 88 I CB -0.251 37.577 38.000 -0.287 0.000 1.039 88 I HN 0.117 nan 8.210 nan 0.000 0.474 89 T N 1.987 116.347 114.554 -0.324 0.000 2.624 89 T HA -0.251 4.099 4.350 0.001 0.000 0.268 89 T C 2.165 176.751 174.700 -0.191 0.000 1.041 89 T CA 2.233 64.146 62.100 -0.312 0.000 1.159 89 T CB -0.330 68.506 68.868 -0.054 0.000 0.863 89 T HN 0.653 nan 8.240 nan 0.000 0.434 90 A N 1.155 123.907 122.820 -0.112 0.000 1.877 90 A HA -0.104 4.216 4.320 0.001 0.000 0.216 90 A C 2.651 180.182 177.584 -0.087 0.000 1.186 90 A CA 2.072 54.065 52.037 -0.074 0.000 0.620 90 A CB -0.955 18.021 19.000 -0.040 0.000 0.822 90 A HN 0.443 nan 8.150 nan 0.000 0.443 91 S N -0.581 115.058 115.700 -0.102 0.000 2.368 91 S HA -0.129 4.341 4.470 0.001 0.000 0.225 91 S C 1.899 176.404 174.600 -0.158 0.000 1.030 91 S CA 1.453 59.598 58.200 -0.092 0.000 0.999 91 S CB -0.422 62.727 63.200 -0.085 0.000 0.844 91 S HN 0.340 nan 8.310 nan 0.000 0.459 92 V N 2.463 122.222 119.914 -0.259 0.000 2.358 92 V HA -0.187 3.933 4.120 0.001 0.000 0.246 92 V C 1.820 177.730 176.094 -0.306 0.000 1.047 92 V CA 1.726 63.815 62.300 -0.352 0.000 1.035 92 V CB -0.885 30.670 31.823 -0.448 0.000 0.658 92 V HN 0.505 nan 8.190 nan 0.000 0.452 93 N N -1.053 117.516 118.700 -0.218 0.000 2.244 93 N HA -0.196 4.545 4.740 0.001 0.000 0.183 93 N C 1.872 177.310 175.510 -0.120 0.000 1.016 93 N CA 1.411 54.361 53.050 -0.166 0.000 0.866 93 N CB -0.260 38.169 38.487 -0.096 0.000 0.980 93 N HN 0.498 nan 8.380 nan 0.000 0.430 94 c N 0.745 119.291 118.600 -0.090 0.000 2.466 94 c HA 0.160 4.730 4.570 0.001 0.000 0.278 94 c C 2.847 176.871 174.090 -0.109 0.000 1.288 94 c CA 0.754 57.050 56.329 -0.054 0.000 1.722 94 c CB -1.104 41.400 42.510 -0.011 0.000 2.017 94 c HN 0.472 nan 8.230 nan 0.000 0.488 95 A N 0.266 123.039 122.820 -0.079 0.000 1.972 95 A HA -0.179 4.142 4.320 0.001 0.000 0.219 95 A C 2.188 179.796 177.584 0.039 0.000 1.169 95 A CA 1.725 53.805 52.037 0.070 0.000 0.635 95 A CB -0.567 18.449 19.000 0.027 0.000 0.810 95 A HN 0.760 nan 8.150 nan 0.000 0.446 96 K N -0.250 120.058 120.400 -0.153 0.000 2.147 96 K HA -0.124 4.196 4.320 0.001 0.000 0.205 96 K C 1.975 178.632 176.600 0.096 0.000 1.049 96 K CA 1.551 57.752 56.287 -0.143 0.000 0.936 96 K CB -0.114 32.105 32.500 -0.467 0.000 0.722 96 K HN 0.449 nan 8.250 nan 0.000 0.446 97 K N 0.521 120.927 120.400 0.010 0.000 2.116 97 K HA 0.007 4.327 4.320 0.001 0.000 0.203 97 K C 2.095 178.661 176.600 -0.056 0.000 1.052 97 K CA 0.845 57.159 56.287 0.045 0.000 0.952 97 K CB 0.006 32.561 32.500 0.092 0.000 0.729 97 K HN 0.085 nan 8.250 nan 0.000 0.446 98 I N 0.639 121.011 120.570 -0.331 0.000 2.179 98 I HA -0.244 3.926 4.170 0.001 0.000 0.242 98 I C 2.293 178.270 176.117 -0.232 0.000 1.088 98 I CA 0.992 61.910 61.300 -0.637 0.000 1.357 98 I CB -0.243 37.153 38.000 -1.007 0.000 1.051 98 I HN -0.035 nan 8.210 nan 0.000 0.409 99 V N -0.053 119.884 119.914 0.038 0.000 3.078 99 V HA -0.163 3.957 4.120 0.001 0.000 0.265 99 V C 1.979 178.150 176.094 0.129 0.000 1.122 99 V CA 1.851 64.235 62.300 0.140 0.000 1.141 99 V CB -0.100 31.956 31.823 0.388 0.000 0.735 99 V HN 0.356 nan 8.190 nan 0.000 0.498 100 S N -0.819 114.958 115.700 0.128 0.000 2.556 100 S HA 0.023 4.493 4.470 0.001 0.000 0.216 100 S C 1.323 175.967 174.600 0.074 0.000 0.970 100 S CA 0.461 58.728 58.200 0.113 0.000 0.912 100 S CB 0.067 63.354 63.200 0.145 0.000 0.790 100 S HN 0.699 nan 8.310 nan 0.000 0.504 101 D N 1.286 121.721 120.400 0.058 0.000 2.371 101 D HA 0.101 4.741 4.640 0.001 0.000 0.221 101 D C 1.388 177.700 176.300 0.021 0.000 0.986 101 D CA 1.025 55.064 54.000 0.065 0.000 0.899 101 D CB -0.169 40.720 40.800 0.148 0.000 0.902 101 D HN 0.455 nan 8.370 nan 0.000 0.530 102 G N 0.149 108.958 108.800 0.015 0.000 2.205 102 G HA2 -0.245 3.716 3.960 0.001 0.000 0.180 102 G HA3 -0.245 3.716 3.960 0.001 0.000 0.180 102 G C 0.660 175.561 174.900 0.002 0.000 1.004 102 G CA 0.104 45.207 45.100 0.006 0.000 0.670 102 G HN 0.424 nan 8.290 nan 0.000 0.496 103 N N 0.011 118.704 118.700 -0.011 0.000 2.240 103 N HA 0.383 5.123 4.740 0.001 0.000 0.240 103 N C 1.455 176.955 175.510 -0.016 0.000 1.277 103 N CA 0.900 53.944 53.050 -0.011 0.000 0.873 103 N CB 0.576 39.041 38.487 -0.036 0.000 1.222 103 N HN 1.104 nan 8.380 nan 0.000 0.507 104 G N 1.893 110.693 108.800 -0.000 0.000 2.594 104 G HA2 -0.356 3.604 3.960 0.001 0.000 0.297 104 G HA3 -0.356 3.604 3.960 0.001 0.000 0.297 104 G C 0.549 175.280 174.900 -0.282 0.000 1.273 104 G CA 0.412 45.496 45.100 -0.027 0.000 0.974 104 G HN 0.279 nan 8.290 nan 0.000 0.552 105 M N 1.585 120.775 119.600 -0.683 0.000 2.618 105 M HA 0.077 4.557 4.480 0.001 0.000 0.240 105 M C 1.895 177.961 176.300 -0.389 0.000 1.123 105 M CA 0.235 55.023 55.300 -0.854 0.000 1.060 105 M CB -0.239 31.069 32.600 -2.152 0.000 1.535 105 M HN 0.457 nan 8.290 nan 0.000 0.507 106 N N 0.998 119.630 118.700 -0.113 0.000 2.520 106 N HA -0.054 4.686 4.740 0.001 0.000 0.185 106 N C 1.575 177.114 175.510 0.047 0.000 1.068 106 N CA 0.889 54.036 53.050 0.162 0.000 0.911 106 N CB 0.067 38.649 38.487 0.158 0.000 0.961 106 N HN 0.349 nan 8.380 nan 0.000 0.446 107 A N 0.102 122.833 122.820 -0.147 0.000 2.067 107 A HA -0.091 4.229 4.320 0.001 0.000 0.219 107 A C 0.597 177.949 177.584 -0.386 0.000 1.158 107 A CA 0.441 52.268 52.037 -0.351 0.000 0.661 107 A CB -0.164 18.421 19.000 -0.692 0.000 0.801 107 A HN 0.274 nan 8.150 nan 0.000 0.452 108 W N -0.075 121.204 121.300 -0.036 0.000 2.283 108 W HA 0.348 5.008 4.660 -0.000 0.000 0.317 108 W C 1.109 177.696 176.519 0.114 0.000 1.042 108 W CA -0.830 56.528 57.345 0.022 0.000 1.348 108 W CB 1.048 30.493 29.460 -0.026 0.000 1.216 108 W HN 0.043 nan 8.180 nan 0.000 0.404 109 V N 4.936 124.982 119.914 0.221 0.000 2.332 109 V HA -0.314 3.806 4.120 0.001 0.000 0.248 109 V C 2.015 178.199 176.094 0.151 0.000 1.055 109 V CA 3.059 65.454 62.300 0.157 0.000 1.038 109 V CB -0.341 31.537 31.823 0.093 0.000 0.651 109 V HN 0.578 nan 8.190 nan 0.000 0.450 110 A N -1.269 121.659 122.820 0.180 0.000 1.972 110 A HA -0.254 4.067 4.320 0.001 0.000 0.219 110 A C 1.935 179.583 177.584 0.107 0.000 1.169 110 A CA 1.861 53.971 52.037 0.122 0.000 0.635 110 A CB -1.041 18.061 19.000 0.169 0.000 0.810 110 A HN 0.890 nan 8.150 nan 0.000 0.446 111 W N 0.630 121.951 121.300 0.035 0.000 2.381 111 W HA -0.111 4.550 4.660 0.002 0.000 0.301 111 W C 2.317 178.818 176.519 -0.030 0.000 1.205 111 W CA 1.693 59.025 57.345 -0.023 0.000 1.285 111 W CB -0.118 29.316 29.460 -0.044 0.000 1.133 111 W HN 0.194 nan 8.180 nan 0.000 0.521 112 R N 0.076 120.657 120.500 0.136 0.000 2.091 112 R HA -0.183 4.158 4.340 0.001 0.000 0.238 112 R C 1.754 177.917 176.300 -0.229 0.000 1.136 112 R CA 2.044 58.101 56.100 -0.071 0.000 0.959 112 R CB -0.824 29.542 30.300 0.110 0.000 0.856 112 R HN 0.449 nan 8.270 nan 0.000 0.437 113 N N -0.484 118.114 118.700 -0.170 0.000 2.333 113 N HA -0.017 4.723 4.740 0.001 0.000 0.178 113 N C 1.304 176.633 175.510 -0.302 0.000 1.018 113 N CA 0.394 53.325 53.050 -0.198 0.000 0.882 113 N CB 0.263 38.665 38.487 -0.142 0.000 0.984 113 N HN 0.020 nan 8.380 nan 0.000 0.434 114 R N -0.588 119.670 120.500 -0.403 0.000 2.446 114 R HA 0.314 4.655 4.340 0.001 0.000 0.254 114 R C 0.717 176.764 176.300 -0.422 0.000 0.918 114 R CA 0.235 55.998 56.100 -0.561 0.000 1.069 114 R CB -0.018 29.562 30.300 -1.200 0.000 1.194 114 R HN 0.288 nan 8.270 nan 0.000 0.534 115 c N 0.336 118.643 118.600 -0.488 0.000 2.735 115 c HA 0.248 4.818 4.570 0.001 0.000 0.444 115 c C 1.163 174.874 174.090 -0.632 0.000 1.331 115 c CA -0.536 55.509 56.329 -0.474 0.000 2.225 115 c CB 0.498 42.677 42.510 -0.552 0.000 2.917 115 c HN 0.230 nan 8.230 nan 0.000 0.567 116 K N 1.381 121.132 120.400 -1.081 0.000 2.472 116 K HA 0.313 4.633 4.320 0.001 0.000 0.280 116 K C 1.137 177.517 176.600 -0.366 0.000 1.028 116 K CA 1.324 57.086 56.287 -0.875 0.000 1.045 116 K CB -0.094 31.829 32.500 -0.961 0.000 0.902 116 K HN 0.662 nan 8.250 nan 0.000 0.478 117 G N 2.461 111.146 108.800 -0.192 0.000 2.199 117 G HA2 -0.288 3.672 3.960 0.001 0.000 0.254 117 G HA3 -0.288 3.672 3.960 0.001 0.000 0.254 117 G C 0.199 175.064 174.900 -0.058 0.000 0.982 117 G CA 0.605 45.647 45.100 -0.096 0.000 0.632 117 G HN 0.852 nan 8.290 nan 0.000 0.529 118 T N -2.152 112.370 114.554 -0.053 0.000 2.923 118 T HA 0.567 4.917 4.350 0.001 0.000 0.281 118 T C -0.305 174.428 174.700 0.056 0.000 0.995 118 T CA 0.196 62.300 62.100 0.007 0.000 0.985 118 T CB 2.146 71.038 68.868 0.039 0.000 1.114 118 T HN 0.043 nan 8.240 nan 0.000 0.548 119 D N 1.394 121.835 120.400 0.067 0.000 2.517 119 D HA 0.138 4.779 4.640 0.001 0.000 0.220 119 D C 1.614 177.999 176.300 0.141 0.000 1.158 119 D CA -0.632 53.415 54.000 0.078 0.000 0.992 119 D CB -0.060 40.764 40.800 0.039 0.000 1.058 119 D HN 0.509 nan 8.370 nan 0.000 0.516 120 V N 1.349 121.389 119.914 0.210 0.000 3.026 120 V HA -0.208 3.912 4.120 0.001 0.000 0.265 120 V C 1.766 178.059 176.094 0.331 0.000 1.121 120 V CA 1.118 63.642 62.300 0.372 0.000 1.142 120 V CB -0.789 31.229 31.823 0.325 0.000 0.730 120 V HN 0.376 nan 8.190 nan 0.000 0.503 121 Q N 0.852 120.764 119.800 0.186 0.000 2.291 121 Q HA -0.049 4.291 4.340 0.001 0.000 0.206 121 Q C 2.444 178.501 176.000 0.095 0.000 0.976 121 Q CA 1.528 57.414 55.803 0.139 0.000 0.875 121 Q CB -0.364 28.427 28.738 0.087 0.000 0.927 121 Q HN 0.806 nan 8.270 nan 0.000 0.450 122 A N -0.012 122.823 122.820 0.025 0.000 2.019 122 A HA -0.172 4.149 4.320 0.001 0.000 0.219 122 A C 1.268 178.728 177.584 -0.205 0.000 1.164 122 A CA 0.879 52.836 52.037 -0.133 0.000 0.644 122 A CB -0.830 18.017 19.000 -0.255 0.000 0.805 122 A HN 0.523 nan 8.150 nan 0.000 0.449 123 W N -1.528 119.821 121.300 0.083 0.000 2.699 123 W HA 0.114 4.775 4.660 0.001 0.000 0.249 123 W C 1.295 177.861 176.519 0.080 0.000 1.280 123 W CA 0.173 57.576 57.345 0.097 0.000 1.345 123 W CB -0.052 29.484 29.460 0.126 0.000 1.128 123 W HN 0.230 nan 8.180 nan 0.000 0.642 124 I N -0.329 120.367 120.570 0.209 0.000 4.018 124 I HA 0.093 4.263 4.170 0.001 0.000 0.337 124 I C 1.228 177.389 176.117 0.073 0.000 1.327 124 I CA -0.439 60.946 61.300 0.143 0.000 1.100 124 I CB -0.358 37.729 38.000 0.145 0.000 1.025 124 I HN -0.276 nan 8.210 nan 0.000 0.396 125 R N 0.594 121.115 120.500 0.036 0.000 2.484 125 R HA 0.293 4.633 4.340 0.001 0.000 0.293 125 R C 1.237 177.541 176.300 0.006 0.000 1.023 125 R CA 1.185 57.288 56.100 0.005 0.000 1.037 125 R CB -0.047 30.232 30.300 -0.035 0.000 0.951 125 R HN 0.412 nan 8.270 nan 0.000 0.418 126 G N 2.552 111.358 108.800 0.009 0.000 2.176 126 G HA2 -0.335 3.625 3.960 0.001 0.000 0.253 126 G HA3 -0.335 3.625 3.960 0.001 0.000 0.253 126 G C 0.847 175.755 174.900 0.015 0.000 0.979 126 G CA 0.225 45.330 45.100 0.008 0.000 0.641 126 G HN 0.697 nan 8.290 nan 0.000 0.530 127 c N 0.404 119.019 118.600 0.024 0.000 2.467 127 c HA 0.250 4.821 4.570 0.001 0.000 0.279 127 c C 1.595 175.698 174.090 0.022 0.000 1.347 127 c CA 0.407 56.752 56.329 0.026 0.000 1.748 127 c CB -0.515 42.018 42.510 0.039 0.000 1.977 127 c HN 0.680 nan 8.230 nan 0.000 0.501 128 R N 0.524 121.038 120.500 0.023 0.000 3.127 128 R HA -0.151 4.189 4.340 0.001 0.000 0.247 128 R C -0.478 175.834 176.300 0.019 0.000 0.896 128 R CA 0.429 56.540 56.100 0.019 0.000 0.624 128 R CB -2.396 27.912 30.300 0.013 0.000 1.154 128 R HN 0.582 nan 8.270 nan 0.000 0.474 129 L N 0.000 121.238 121.223 0.024 0.000 2.949 129 L HA 0.000 4.340 4.340 0.001 0.000 0.249 129 L CA 0.000 54.853 54.840 0.022 0.000 0.813 129 L CB 0.000 42.076 42.059 0.028 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502