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 2i25_1_L 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 0.000 176.610 176.600 0.017 0.000 0.988 1 K CA 0.000 56.267 56.287 -0.034 0.000 0.838 1 K CB 0.000 32.424 32.500 -0.126 0.000 1.064 2 V N 4.896 124.809 119.914 -0.002 0.000 2.370 2 V HA 0.434 4.554 4.120 -0.000 0.000 0.279 2 V C -0.232 175.890 176.094 0.047 0.000 1.029 2 V CA -0.574 61.781 62.300 0.092 0.000 0.870 2 V CB 0.554 32.430 31.823 0.089 0.000 0.984 2 V HN 0.558 nan 8.190 nan 0.000 0.451 3 F N 2.542 122.529 119.950 0.062 0.000 2.389 3 F HA 0.564 5.091 4.527 -0.000 0.000 0.337 3 F C 1.316 177.074 175.800 -0.070 0.000 1.112 3 F CA 0.451 58.427 58.000 -0.040 0.000 1.192 3 F CB 0.940 39.853 39.000 -0.146 0.000 1.185 3 F HN 0.579 nan 8.300 nan 0.000 0.552 4 G N 2.127 110.974 108.800 0.079 0.000 2.527 4 G HA2 0.151 4.111 3.960 -0.000 0.000 0.248 4 G HA3 0.151 4.111 3.960 -0.000 0.000 0.248 4 G C 0.811 175.592 174.900 -0.199 0.000 1.231 4 G CA -0.526 44.579 45.100 0.008 0.000 0.838 4 G HN 0.819 nan 8.290 nan 0.000 0.570 5 R N 0.314 120.693 120.500 -0.201 0.000 2.080 5 R HA -0.123 4.217 4.340 -0.000 0.000 0.236 5 R C 2.330 178.530 176.300 -0.167 0.000 1.137 5 R CA 2.134 58.043 56.100 -0.318 0.000 0.943 5 R CB -0.669 29.708 30.300 0.128 0.000 0.846 5 R HN 0.539 nan 8.270 nan 0.000 0.431 6 c N 0.738 119.314 118.600 -0.039 0.000 2.440 6 c HA -0.018 4.552 4.570 -0.000 0.000 0.278 6 c C 2.561 176.646 174.090 -0.009 0.000 1.295 6 c CA 0.737 57.062 56.329 -0.007 0.000 1.738 6 c CB -0.752 41.768 42.510 0.016 0.000 1.987 6 c HN 0.661 nan 8.230 nan 0.000 0.492 7 E N 0.642 120.849 120.200 0.012 0.000 2.058 7 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 7 E C 2.045 178.709 176.600 0.107 0.000 0.997 7 E CA 1.279 57.733 56.400 0.090 0.000 0.801 7 E CB -0.205 29.577 29.700 0.137 0.000 0.746 7 E HN 0.496 nan 8.360 nan 0.000 0.450 8 L N 0.881 122.088 121.223 -0.027 0.000 2.056 8 L HA -0.060 4.280 4.340 -0.000 0.000 0.207 8 L C 2.276 178.999 176.870 -0.244 0.000 1.078 8 L CA 2.117 56.742 54.840 -0.359 0.000 0.749 8 L CB -0.830 40.832 42.059 -0.662 0.000 0.901 8 L HN 0.182 nan 8.230 nan 0.000 0.433 9 A N -0.198 122.536 122.820 -0.143 0.000 1.873 9 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 9 A C 2.494 180.059 177.584 -0.032 0.000 1.193 9 A CA 2.295 54.301 52.037 -0.051 0.000 0.629 9 A CB -1.362 17.643 19.000 0.008 0.000 0.826 9 A HN 0.591 nan 8.150 nan 0.000 0.447 10 A N -0.327 122.485 122.820 -0.014 0.000 1.917 10 A HA 0.074 4.394 4.320 -0.000 0.000 0.219 10 A C 2.529 180.115 177.584 0.003 0.000 1.182 10 A CA 2.535 54.574 52.037 0.004 0.000 0.633 10 A CB -1.084 17.929 19.000 0.022 0.000 0.819 10 A HN 1.161 nan 8.150 nan 0.000 0.448 11 A N -0.834 121.988 122.820 0.004 0.000 1.898 11 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 11 A C 2.272 179.898 177.584 0.069 0.000 1.181 11 A CA 1.737 53.806 52.037 0.053 0.000 0.620 11 A CB -0.516 18.502 19.000 0.029 0.000 0.819 11 A HN 0.525 nan 8.150 nan 0.000 0.442 12 M N -0.847 118.706 119.600 -0.077 0.000 2.117 12 M HA -0.149 4.331 4.480 -0.000 0.000 0.262 12 M C 2.288 178.535 176.300 -0.087 0.000 1.065 12 M CA 1.817 57.039 55.300 -0.130 0.000 1.114 12 M CB -0.289 32.196 32.600 -0.192 0.000 1.361 12 M HN 0.415 nan 8.290 nan 0.000 0.408 13 K N 0.422 120.794 120.400 -0.047 0.000 2.057 13 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 13 K C 2.033 178.606 176.600 -0.044 0.000 1.049 13 K CA 1.408 57.676 56.287 -0.031 0.000 0.931 13 K CB 0.007 32.504 32.500 -0.006 0.000 0.714 13 K HN 0.273 nan 8.250 nan 0.000 0.440 14 R N -0.715 119.754 120.500 -0.052 0.000 2.120 14 R HA -0.122 4.218 4.340 -0.000 0.000 0.234 14 R C 1.679 177.859 176.300 -0.201 0.000 1.123 14 R CA 1.447 57.475 56.100 -0.119 0.000 0.975 14 R CB -0.242 29.971 30.300 -0.146 0.000 0.866 14 R HN 0.376 nan 8.270 nan 0.000 0.446 15 H N -1.295 117.698 119.070 -0.128 0.000 2.547 15 H HA 0.132 4.688 4.556 -0.000 0.000 0.266 15 H C 0.936 176.143 175.328 -0.201 0.000 0.988 15 H CA 0.670 56.618 56.048 -0.166 0.000 1.147 15 H CB 0.622 30.255 29.762 -0.215 0.000 1.365 15 H HN 0.461 nan 8.280 nan 0.000 0.589 16 G N 0.322 109.073 108.800 -0.081 0.000 2.132 16 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.228 16 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.228 16 G C 0.833 175.668 174.900 -0.109 0.000 1.000 16 G CA 0.317 45.376 45.100 -0.068 0.000 0.693 16 G HN 0.424 nan 8.290 nan 0.000 0.515 17 L N -0.081 120.995 121.223 -0.244 0.000 2.509 17 L HA 0.187 4.527 4.340 -0.000 0.000 0.222 17 L C 1.213 178.027 176.870 -0.094 0.000 1.123 17 L CA 0.153 54.709 54.840 -0.473 0.000 0.856 17 L CB 0.074 41.512 42.059 -1.035 0.000 0.985 17 L HN 0.234 nan 8.230 nan 0.000 0.456 18 D N 1.295 121.713 120.400 0.030 0.000 2.363 18 D HA -0.047 4.593 4.640 -0.000 0.000 0.263 18 D C 0.492 176.907 176.300 0.191 0.000 1.258 18 D CA 0.474 54.564 54.000 0.151 0.000 0.907 18 D CB 0.166 41.025 40.800 0.099 0.000 1.107 18 D HN 0.055 nan 8.370 nan 0.000 0.495 19 N N 2.334 121.200 118.700 0.276 0.000 2.850 19 N HA -0.300 4.440 4.740 -0.000 0.000 0.249 19 N C -0.685 174.963 175.510 0.230 0.000 1.060 19 N CA 0.339 53.518 53.050 0.215 0.000 0.825 19 N CB -1.964 36.588 38.487 0.108 0.000 1.132 19 N HN 0.544 nan 8.380 nan 0.000 0.564 20 Y N 1.673 122.125 120.300 0.252 0.000 2.544 20 Y HA 0.168 4.718 4.550 -0.000 0.000 0.330 20 Y C 1.531 177.638 175.900 0.345 0.000 1.136 20 Y CA 0.660 58.889 58.100 0.216 0.000 1.417 20 Y CB 0.361 38.870 38.460 0.081 0.000 1.229 20 Y HN 0.179 nan 8.280 nan 0.000 0.532 21 R N 3.937 124.287 120.500 -0.249 0.000 3.741 21 R HA -0.227 4.113 4.340 -0.000 0.000 0.292 21 R C 0.770 177.026 176.300 -0.073 0.000 1.176 21 R CA 1.265 57.327 56.100 -0.064 0.000 0.794 21 R CB -1.647 28.787 30.300 0.223 0.000 1.213 21 R HN 1.493 nan 8.270 nan 0.000 0.494 22 G N -3.044 105.700 108.800 -0.093 0.000 2.157 22 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.248 22 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.248 22 G C -0.335 174.407 174.900 -0.263 0.000 0.979 22 G CA 0.255 45.222 45.100 -0.222 0.000 0.650 22 G HN 0.353 nan 8.290 nan 0.000 0.529 23 Y N 2.293 122.670 120.300 0.128 0.000 2.369 23 Y HA 0.557 5.107 4.550 -0.000 0.000 0.337 23 Y C 1.114 177.147 175.900 0.223 0.000 0.961 23 Y CA -0.403 57.734 58.100 0.062 0.000 1.186 23 Y CB 1.262 39.577 38.460 -0.242 0.000 1.139 23 Y HN 0.381 nan 8.280 nan 0.000 0.494 24 S N 2.379 118.239 115.700 0.267 0.000 2.576 24 S HA -0.010 4.460 4.470 -0.000 0.000 0.272 24 S C 1.210 176.018 174.600 0.346 0.000 1.352 24 S CA -0.711 57.645 58.200 0.260 0.000 1.021 24 S CB 0.755 64.062 63.200 0.179 0.000 0.887 24 S HN 0.764 nan 8.310 nan 0.000 0.542 25 L N 2.816 124.233 121.223 0.323 0.000 2.043 25 L HA 0.043 4.383 4.340 -0.000 0.000 0.212 25 L C 2.429 179.496 176.870 0.328 0.000 1.075 25 L CA 2.551 57.604 54.840 0.355 0.000 0.752 25 L CB -1.559 40.620 42.059 0.200 0.000 0.891 25 L HN 1.000 nan 8.230 nan 0.000 0.432 26 G N -0.898 108.060 108.800 0.263 0.000 2.462 26 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.220 26 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.220 26 G C 1.462 176.495 174.900 0.223 0.000 1.121 26 G CA 0.793 46.058 45.100 0.276 0.000 0.758 26 G HN 0.510 nan 8.290 nan 0.000 0.559 27 N N 0.265 119.069 118.700 0.173 0.000 2.104 27 N HA -0.133 4.607 4.740 -0.000 0.000 0.190 27 N C 1.945 177.377 175.510 -0.130 0.000 1.024 27 N CA 1.365 54.456 53.050 0.067 0.000 0.853 27 N CB -0.286 38.140 38.487 -0.102 0.000 1.008 27 N HN 0.619 nan 8.380 nan 0.000 0.424 28 W N 1.012 122.288 121.300 -0.041 0.000 2.443 28 W HA 0.024 4.684 4.660 0.000 0.000 0.296 28 W C 2.382 178.802 176.519 -0.165 0.000 1.202 28 W CA -0.089 57.143 57.345 -0.187 0.000 1.312 28 W CB -0.752 28.594 29.460 -0.190 0.000 1.120 28 W HN -0.211 nan 8.180 nan 0.000 0.536 29 V N -0.102 119.896 119.914 0.140 0.000 2.295 29 V HA -0.362 3.758 4.120 -0.000 0.000 0.246 29 V C 2.203 178.248 176.094 -0.082 0.000 1.049 29 V CA 1.851 64.195 62.300 0.072 0.000 1.024 29 V CB -1.291 30.614 31.823 0.138 0.000 0.648 29 V HN 0.444 nan 8.190 nan 0.000 0.447 30 c N 0.334 118.764 118.600 -0.283 0.000 2.429 30 c HA -0.089 4.481 4.570 -0.000 0.000 0.277 30 c C 3.097 177.009 174.090 -0.297 0.000 1.262 30 c CA 0.786 56.702 56.329 -0.690 0.000 1.733 30 c CB -1.264 40.935 42.510 -0.519 0.000 2.010 30 c HN 0.589 nan 8.230 nan 0.000 0.483 31 A N 0.552 123.303 122.820 -0.115 0.000 1.883 31 A HA 0.019 4.339 4.320 -0.000 0.000 0.217 31 A C 2.505 179.995 177.584 -0.157 0.000 1.186 31 A CA 2.511 54.491 52.037 -0.096 0.000 0.624 31 A CB -1.270 17.554 19.000 -0.293 0.000 0.822 31 A HN 0.889 nan 8.150 nan 0.000 0.444 32 A N -0.272 122.457 122.820 -0.151 0.000 1.902 32 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 32 A C 2.059 179.491 177.584 -0.253 0.000 1.181 32 A CA 2.416 54.401 52.037 -0.087 0.000 0.623 32 A CB -0.430 18.615 19.000 0.076 0.000 0.818 32 A HN 0.483 nan 8.150 nan 0.000 0.443 33 K N -0.542 119.536 120.400 -0.538 0.000 2.032 33 K HA -0.126 4.194 4.320 -0.000 0.000 0.209 33 K C 1.212 177.279 176.600 -0.889 0.000 1.048 33 K CA 2.001 57.534 56.287 -1.256 0.000 0.927 33 K CB -0.623 30.906 32.500 -1.619 0.000 0.712 33 K HN 0.391 nan 8.250 nan 0.000 0.441 34 F N 0.691 120.426 119.950 -0.357 0.000 2.698 34 F HA 0.182 4.709 4.527 0.000 0.000 0.295 34 F C 2.039 177.764 175.800 -0.126 0.000 1.124 34 F CA 0.301 58.170 58.000 -0.217 0.000 1.426 34 F CB 0.163 39.054 39.000 -0.183 0.000 1.120 34 F HN 0.042 nan 8.300 nan 0.000 0.583 35 E N -0.167 120.038 120.200 0.007 0.000 2.051 35 E HA -0.071 4.279 4.350 -0.000 0.000 0.189 35 E C 2.025 178.624 176.600 -0.002 0.000 0.979 35 E CA 1.673 58.098 56.400 0.040 0.000 0.803 35 E CB -0.315 29.419 29.700 0.058 0.000 0.761 35 E HN 0.358 nan 8.360 nan 0.000 0.451 36 S N -0.636 115.024 115.700 -0.067 0.000 2.733 36 S HA 0.092 4.562 4.470 -0.000 0.000 0.247 36 S C 0.461 174.996 174.600 -0.109 0.000 1.043 36 S CA 0.138 58.310 58.200 -0.047 0.000 1.066 36 S CB 0.205 63.411 63.200 0.011 0.000 1.045 36 S HN 0.068 nan 8.310 nan 0.000 0.586 37 N N 1.272 119.802 118.700 -0.283 0.000 2.727 37 N HA -0.224 4.516 4.740 -0.000 0.000 0.249 37 N C -0.496 174.858 175.510 -0.261 0.000 1.048 37 N CA 0.866 53.664 53.050 -0.421 0.000 0.714 37 N CB -2.362 35.993 38.487 -0.221 0.000 0.959 37 N HN 0.543 nan 8.380 nan 0.000 0.544 38 F N -3.839 116.082 119.950 -0.049 0.000 3.006 38 F HA -0.284 4.243 4.527 -0.000 0.000 0.289 38 F C 0.843 176.704 175.800 0.102 0.000 0.772 38 F CA 0.759 58.771 58.000 0.021 0.000 1.162 38 F CB -2.152 36.889 39.000 0.069 0.000 1.382 38 F HN 0.439 nan 8.300 nan 0.000 0.406 39 N N 0.949 119.766 118.700 0.194 0.000 2.439 39 N HA 0.268 5.008 4.740 -0.000 0.000 0.249 39 N C 1.172 176.772 175.510 0.150 0.000 1.003 39 N CA 0.594 53.736 53.050 0.154 0.000 0.942 39 N CB 1.107 39.643 38.487 0.082 0.000 1.115 39 N HN 0.217 nan 8.380 nan 0.000 0.505 40 T N 0.818 115.482 114.554 0.183 0.000 3.007 40 T HA -0.115 4.235 4.350 -0.000 0.000 0.270 40 T C 0.909 175.679 174.700 0.117 0.000 1.107 40 T CA 1.194 63.390 62.100 0.161 0.000 1.118 40 T CB -0.088 68.897 68.868 0.196 0.000 0.889 40 T HN 0.594 nan 8.240 nan 0.000 0.506 41 Q N 0.630 120.488 119.800 0.097 0.000 2.280 41 Q HA 0.504 4.844 4.340 -0.000 0.000 0.201 41 Q C 0.698 176.741 176.000 0.072 0.000 0.890 41 Q CA -0.323 55.530 55.803 0.084 0.000 0.947 41 Q CB 0.372 29.148 28.738 0.064 0.000 1.081 41 Q HN 0.671 nan 8.270 nan 0.000 0.502 42 A N 1.862 124.722 122.820 0.066 0.000 2.548 42 A HA 0.220 4.540 4.320 -0.000 0.000 0.247 42 A C 0.427 178.021 177.584 0.017 0.000 1.067 42 A CA 0.494 52.554 52.037 0.038 0.000 0.757 42 A CB -0.038 18.984 19.000 0.036 0.000 0.996 42 A HN 0.238 nan 8.150 nan 0.000 0.504 43 T N 0.143 114.676 114.554 -0.035 0.000 2.909 43 T HA 0.638 4.988 4.350 -0.000 0.000 0.299 43 T C -0.957 173.665 174.700 -0.130 0.000 1.073 43 T CA -0.925 61.085 62.100 -0.150 0.000 0.999 43 T CB 1.650 70.399 68.868 -0.198 0.000 1.098 43 T HN 0.647 nan 8.240 nan 0.000 0.477 44 N N 0.896 119.493 118.700 -0.171 0.000 2.397 44 N HA 0.360 5.100 4.740 -0.000 0.000 0.291 44 N C -1.085 174.349 175.510 -0.126 0.000 1.065 44 N CA -0.674 52.313 53.050 -0.105 0.000 0.884 44 N CB 1.893 40.349 38.487 -0.053 0.000 1.551 44 N HN 0.614 nan 8.380 nan 0.000 0.487 45 R N 2.348 122.792 120.500 -0.094 0.000 2.410 45 R HA 0.411 4.751 4.340 -0.000 0.000 0.288 45 R C -0.507 175.762 176.300 -0.051 0.000 1.051 45 R CA -0.455 55.596 56.100 -0.081 0.000 1.021 45 R CB 0.652 30.916 30.300 -0.059 0.000 1.032 45 R HN 0.630 nan 8.270 nan 0.000 0.481 46 N N -0.868 117.804 118.700 -0.047 0.000 2.362 46 N HA 0.135 4.875 4.740 -0.000 0.000 0.299 46 N C 0.819 176.312 175.510 -0.028 0.000 1.170 46 N CA -0.598 52.434 53.050 -0.030 0.000 0.825 46 N CB 1.664 40.135 38.487 -0.027 0.000 1.299 46 N HN 0.503 nan 8.380 nan 0.000 0.502 47 T N -2.987 111.555 114.554 -0.020 0.000 2.929 47 T HA -0.191 4.159 4.350 -0.000 0.000 0.271 47 T C 0.951 175.636 174.700 -0.026 0.000 1.085 47 T CA 1.166 63.255 62.100 -0.018 0.000 1.125 47 T CB -0.376 68.486 68.868 -0.011 0.000 0.874 47 T HN 0.688 nan 8.240 nan 0.000 0.494 48 D N 0.909 121.288 120.400 -0.035 0.000 2.328 48 D HA 0.229 4.869 4.640 -0.000 0.000 0.226 48 D C 1.615 177.877 176.300 -0.063 0.000 1.066 48 D CA 0.475 54.445 54.000 -0.049 0.000 0.861 48 D CB -0.701 40.061 40.800 -0.062 0.000 0.912 48 D HN 0.579 nan 8.370 nan 0.000 0.521 49 G N 0.138 108.907 108.800 -0.051 0.000 2.195 49 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.246 49 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.246 49 G C 0.475 175.343 174.900 -0.054 0.000 0.984 49 G CA 0.441 45.512 45.100 -0.049 0.000 0.633 49 G HN 0.820 nan 8.290 nan 0.000 0.525 50 S N -0.462 115.195 115.700 -0.073 0.000 2.645 50 S HA 0.772 5.242 4.470 -0.000 0.000 0.266 50 S C -0.029 174.542 174.600 -0.048 0.000 1.258 50 S CA 0.691 58.850 58.200 -0.068 0.000 0.990 50 S CB 2.097 65.225 63.200 -0.120 0.000 0.967 50 S HN 0.752 nan 8.310 nan 0.000 0.556 51 T N 1.130 115.667 114.554 -0.027 0.000 2.912 51 T HA 0.461 4.811 4.350 -0.000 0.000 0.299 51 T C -1.768 172.834 174.700 -0.162 0.000 1.052 51 T CA -0.680 61.320 62.100 -0.165 0.000 0.996 51 T CB 1.511 70.183 68.868 -0.326 0.000 1.070 51 T HN 0.615 nan 8.240 nan 0.000 0.465 52 D N 1.556 121.829 120.400 -0.211 0.000 2.232 52 D HA 0.438 5.078 4.640 -0.000 0.000 0.242 52 D C -0.990 175.189 176.300 -0.201 0.000 1.093 52 D CA 0.107 54.066 54.000 -0.068 0.000 0.845 52 D CB 0.696 41.504 40.800 0.014 0.000 1.124 52 D HN 0.387 nan 8.370 nan 0.000 0.467 53 Y N 0.779 121.136 120.300 0.096 0.000 2.376 53 Y HA 0.543 5.093 4.550 -0.000 0.000 0.340 53 Y C 1.116 177.067 175.900 0.084 0.000 0.965 53 Y CA -0.414 57.734 58.100 0.080 0.000 1.078 53 Y CB 2.086 40.590 38.460 0.073 0.000 1.193 53 Y HN 0.622 nan 8.280 nan 0.000 0.452 54 G N 1.879 110.801 108.800 0.204 0.000 2.660 54 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.215 54 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.215 54 G C 0.415 175.380 174.900 0.108 0.000 1.345 54 G CA -0.137 45.053 45.100 0.149 0.000 0.877 54 G HN 0.822 nan 8.290 nan 0.000 0.549 55 I N -0.264 120.353 120.570 0.079 0.000 2.493 55 I HA 0.135 4.305 4.170 -0.000 0.000 0.254 55 I C 1.899 178.027 176.117 0.018 0.000 1.160 55 I CA 1.293 62.624 61.300 0.051 0.000 1.445 55 I CB -0.124 37.885 38.000 0.015 0.000 1.086 55 I HN 0.363 nan 8.210 nan 0.000 0.433 56 L N 0.557 121.802 121.223 0.037 0.000 2.910 56 L HA 0.216 4.556 4.340 -0.000 0.000 0.252 56 L C 0.040 177.070 176.870 0.268 0.000 1.195 56 L CA -0.162 54.704 54.840 0.044 0.000 1.003 56 L CB 0.183 42.216 42.059 -0.043 0.000 1.328 56 L HN 0.168 nan 8.230 nan 0.000 0.540 57 Q N 1.105 121.028 119.800 0.205 0.000 2.443 57 Q HA -0.187 4.153 4.340 -0.000 0.000 0.337 57 Q C -0.210 175.959 176.000 0.282 0.000 1.401 57 Q CA 0.981 56.914 55.803 0.217 0.000 0.943 57 Q CB -1.564 27.284 28.738 0.183 0.000 1.177 57 Q HN 0.503 nan 8.270 nan 0.000 0.394 58 I N 1.149 121.896 120.570 0.295 0.000 2.441 58 I HA 0.082 4.252 4.170 -0.000 0.000 0.287 58 I C 1.235 177.575 176.117 0.371 0.000 1.049 58 I CA -0.067 61.416 61.300 0.304 0.000 1.381 58 I CB 0.642 38.789 38.000 0.245 0.000 1.409 58 I HN 0.163 nan 8.210 nan 0.000 0.523 59 N N 3.952 122.917 118.700 0.442 0.000 2.514 59 N HA 0.026 4.766 4.740 -0.000 0.000 0.277 59 N C 0.860 176.526 175.510 0.260 0.000 1.126 59 N CA -0.081 53.166 53.050 0.329 0.000 0.978 59 N CB 1.336 39.987 38.487 0.274 0.000 1.106 59 N HN 0.694 nan 8.380 nan 0.000 0.461 60 S N 3.163 118.950 115.700 0.146 0.000 2.562 60 S HA -0.004 4.466 4.470 -0.000 0.000 0.221 60 S C 1.632 176.136 174.600 -0.161 0.000 0.975 60 S CA 0.072 58.318 58.200 0.076 0.000 0.918 60 S CB 0.076 63.392 63.200 0.194 0.000 0.772 60 S HN 0.672 nan 8.310 nan 0.000 0.531 61 R N -0.246 120.010 120.500 -0.406 0.000 2.148 61 R HA 0.047 4.387 4.340 -0.000 0.000 0.223 61 R C 1.089 176.791 176.300 -0.997 0.000 1.088 61 R CA 1.552 57.158 56.100 -0.823 0.000 0.985 61 R CB -0.039 29.483 30.300 -1.296 0.000 0.880 61 R HN 0.668 nan 8.270 nan 0.000 0.451 62 W N -2.841 118.239 121.300 -0.368 0.000 3.178 62 W HA 0.203 4.863 4.660 -0.000 0.000 0.241 62 W C 1.175 177.243 176.519 -0.750 0.000 1.122 62 W CA -0.761 56.103 57.345 -0.802 0.000 1.595 62 W CB -0.095 28.461 29.460 -1.507 0.000 0.918 62 W HN -0.014 nan 8.180 nan 0.000 0.700 63 W N -0.042 121.362 121.300 0.173 0.000 2.871 63 W HA 0.266 4.926 4.660 -0.000 0.000 0.267 63 W C 0.682 177.236 176.519 0.059 0.000 1.180 63 W CA -0.061 57.358 57.345 0.124 0.000 1.463 63 W CB 0.115 29.649 29.460 0.124 0.000 0.966 63 W HN -0.298 nan 8.180 nan 0.000 0.605 64 c N -1.011 117.699 118.600 0.184 0.000 3.241 64 c HA 0.548 5.118 4.570 -0.000 0.000 0.312 64 c C -0.664 173.425 174.090 -0.002 0.000 1.350 64 c CA -1.199 55.175 56.329 0.075 0.000 1.415 64 c CB 1.202 43.734 42.510 0.037 0.000 1.770 64 c HN 0.151 nan 8.230 nan 0.000 0.466 65 N N 1.384 120.061 118.700 -0.039 0.000 2.437 65 N HA 0.316 5.056 4.740 -0.000 0.000 0.259 65 N C -0.376 175.082 175.510 -0.086 0.000 0.983 65 N CA 0.106 53.125 53.050 -0.052 0.000 0.937 65 N CB 1.419 39.885 38.487 -0.036 0.000 1.122 65 N HN 0.946 nan 8.380 nan 0.000 0.499 66 D N 1.999 122.361 120.400 -0.062 0.000 2.431 66 D HA 0.164 4.804 4.640 -0.000 0.000 0.213 66 D C 1.076 177.371 176.300 -0.008 0.000 1.130 66 D CA 0.126 54.097 54.000 -0.048 0.000 0.834 66 D CB -0.194 40.626 40.800 0.033 0.000 0.985 66 D HN 0.687 nan 8.370 nan 0.000 0.504 67 G N 2.003 110.792 108.800 -0.018 0.000 2.168 67 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.263 67 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.263 67 G C 0.960 175.855 174.900 -0.008 0.000 0.977 67 G CA 0.644 45.736 45.100 -0.014 0.000 0.659 67 G HN 0.653 nan 8.290 nan 0.000 0.533 68 R N -1.274 119.224 120.500 -0.003 0.000 2.538 68 R HA 0.319 4.659 4.340 -0.000 0.000 0.372 68 R C -0.208 176.082 176.300 -0.016 0.000 0.950 68 R CA 0.291 56.390 56.100 -0.003 0.000 1.168 68 R CB 0.129 30.437 30.300 0.014 0.000 1.542 68 R HN 0.187 nan 8.270 nan 0.000 0.536 69 T N 3.801 118.336 114.554 -0.031 0.000 2.743 69 T HA 0.367 4.717 4.350 -0.000 0.000 0.292 69 T C -2.546 172.101 174.700 -0.087 0.000 0.972 69 T CA -1.515 60.547 62.100 -0.062 0.000 0.967 69 T CB 1.791 70.612 68.868 -0.078 0.000 0.926 69 T HN -0.003 nan 8.240 nan 0.000 0.459 70 P HA 0.238 nan 4.420 nan 0.000 0.266 70 P C 0.937 178.164 177.300 -0.122 0.000 1.195 70 P CA 0.438 63.486 63.100 -0.086 0.000 0.768 70 P CB 0.325 31.982 31.700 -0.071 0.000 0.838 71 G N 1.721 110.462 108.800 -0.099 0.000 2.305 71 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.287 71 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.287 71 G C 0.218 175.016 174.900 -0.171 0.000 1.036 71 G CA 0.343 45.379 45.100 -0.108 0.000 0.887 71 G HN 0.768 nan 8.290 nan 0.000 0.505 72 S N -1.127 114.475 115.700 -0.164 0.000 2.617 72 S HA 0.856 5.326 4.470 -0.000 0.000 0.283 72 S C 0.408 174.931 174.600 -0.129 0.000 1.189 72 S CA -0.819 57.250 58.200 -0.218 0.000 1.036 72 S CB 2.185 65.266 63.200 -0.198 0.000 1.014 72 S HN 0.606 nan 8.310 nan 0.000 0.522 73 R N 0.742 121.168 120.500 -0.124 0.000 2.797 73 R HA 0.526 4.866 4.340 -0.000 0.000 0.251 73 R C -0.663 175.602 176.300 -0.058 0.000 1.107 73 R CA -0.930 55.140 56.100 -0.050 0.000 1.084 73 R CB 0.432 30.739 30.300 0.013 0.000 1.205 73 R HN 0.703 nan 8.270 nan 0.000 0.515 74 N N 1.081 119.770 118.700 -0.018 0.000 2.687 74 N HA 0.141 4.881 4.740 -0.000 0.000 0.275 74 N C 0.082 175.629 175.510 0.061 0.000 1.789 74 N CA -0.024 53.037 53.050 0.018 0.000 0.806 74 N CB 0.332 38.825 38.487 0.010 0.000 1.256 74 N HN 0.593 nan 8.380 nan 0.000 0.500 75 L N -0.694 120.573 121.223 0.073 0.000 2.275 75 L HA -0.039 4.301 4.340 -0.000 0.000 0.215 75 L C 1.420 178.430 176.870 0.234 0.000 1.119 75 L CA 0.861 55.781 54.840 0.133 0.000 0.790 75 L CB -0.098 42.006 42.059 0.075 0.000 0.919 75 L HN 0.429 nan 8.230 nan 0.000 0.443 76 c N -0.122 118.650 118.600 0.287 0.000 2.626 76 c HA 0.129 4.699 4.570 -0.000 0.000 0.266 76 c C 0.928 175.090 174.090 0.122 0.000 1.317 76 c CA -0.468 55.991 56.329 0.215 0.000 1.716 76 c CB -1.595 41.051 42.510 0.227 0.000 1.819 76 c HN 0.648 nan 8.230 nan 0.000 0.578 77 N N 0.864 119.624 118.700 0.100 0.000 2.738 77 N HA -0.181 4.559 4.740 -0.000 0.000 0.249 77 N C -0.667 174.869 175.510 0.043 0.000 1.047 77 N CA 1.209 54.294 53.050 0.058 0.000 0.707 77 N CB -1.410 37.107 38.487 0.051 0.000 0.937 77 N HN 0.792 nan 8.380 nan 0.000 0.545 78 I N -4.670 115.926 120.570 0.042 0.000 2.865 78 I HA 0.758 4.928 4.170 -0.000 0.000 0.302 78 I C -2.607 173.504 176.117 -0.011 0.000 1.140 78 I CA -2.564 58.746 61.300 0.016 0.000 1.021 78 I CB 2.790 40.802 38.000 0.020 0.000 1.233 78 I HN -0.281 nan 8.210 nan 0.000 0.427 79 P HA 0.138 nan 4.420 nan 0.000 0.275 79 P C 0.417 177.637 177.300 -0.134 0.000 1.227 79 P CA -0.190 62.866 63.100 -0.073 0.000 0.781 79 P CB 1.258 32.923 31.700 -0.058 0.000 0.906 80 c N 1.578 120.023 118.600 -0.257 0.000 2.419 80 c HA -0.131 4.439 4.570 -0.000 0.000 0.281 80 c C 2.972 176.814 174.090 -0.413 0.000 1.336 80 c CA 1.651 57.671 56.329 -0.515 0.000 1.770 80 c CB -1.890 39.890 42.510 -1.217 0.000 1.929 80 c HN 0.715 nan 8.230 nan 0.000 0.509 81 S N 2.311 117.862 115.700 -0.247 0.000 2.402 81 S HA -0.211 4.259 4.470 -0.000 0.000 0.233 81 S C 1.934 176.503 174.600 -0.052 0.000 1.030 81 S CA 1.532 59.671 58.200 -0.101 0.000 1.003 81 S CB -0.623 62.545 63.200 -0.053 0.000 0.813 81 S HN 0.682 nan 8.310 nan 0.000 0.477 82 A N 1.433 124.219 122.820 -0.057 0.000 2.125 82 A HA 0.219 4.539 4.320 -0.000 0.000 0.219 82 A C 2.091 179.670 177.584 -0.007 0.000 1.156 82 A CA 1.066 53.089 52.037 -0.023 0.000 0.671 82 A CB -0.687 18.300 19.000 -0.021 0.000 0.794 82 A HN 0.601 nan 8.150 nan 0.000 0.459 83 L N -1.049 120.168 121.223 -0.009 0.000 2.591 83 L HA 0.172 4.512 4.340 -0.000 0.000 0.228 83 L C 1.073 177.991 176.870 0.080 0.000 1.133 83 L CA 0.079 54.942 54.840 0.038 0.000 0.880 83 L CB -0.028 42.072 42.059 0.068 0.000 1.033 83 L HN 0.301 nan 8.230 nan 0.000 0.450 84 L N -1.137 120.130 121.223 0.074 0.000 2.818 84 L HA 0.180 4.520 4.340 -0.000 0.000 0.243 84 L C 1.124 178.037 176.870 0.073 0.000 1.185 84 L CA -0.134 54.764 54.840 0.098 0.000 0.988 84 L CB 0.396 42.524 42.059 0.115 0.000 1.292 84 L HN 0.090 nan 8.230 nan 0.000 0.519 85 S N -0.391 115.343 115.700 0.058 0.000 2.593 85 S HA 0.055 4.525 4.470 -0.000 0.000 0.269 85 S C 1.513 176.157 174.600 0.073 0.000 1.334 85 S CA 0.161 58.392 58.200 0.052 0.000 1.015 85 S CB 1.311 64.534 63.200 0.038 0.000 0.912 85 S HN 0.382 nan 8.310 nan 0.000 0.541 86 S N 1.508 117.243 115.700 0.058 0.000 2.436 86 S HA -0.017 4.453 4.470 -0.000 0.000 0.228 86 S C 0.545 175.213 174.600 0.112 0.000 1.014 86 S CA 0.379 58.614 58.200 0.059 0.000 0.950 86 S CB -0.382 62.816 63.200 -0.004 0.000 0.784 86 S HN 0.818 nan 8.310 nan 0.000 0.504 87 D N 1.993 122.449 120.400 0.092 0.000 2.312 87 D HA 0.109 4.749 4.640 -0.000 0.000 0.252 87 D C 1.193 177.534 176.300 0.068 0.000 1.150 87 D CA -0.312 53.753 54.000 0.109 0.000 0.870 87 D CB 0.987 41.833 40.800 0.076 0.000 1.153 87 D HN 0.507 nan 8.370 nan 0.000 0.457 88 I N 1.127 121.706 120.570 0.015 0.000 3.564 88 I HA -0.051 4.119 4.170 -0.000 0.000 0.294 88 I C 1.323 177.252 176.117 -0.314 0.000 1.289 88 I CA -0.187 61.008 61.300 -0.173 0.000 1.325 88 I CB -0.170 37.633 38.000 -0.330 0.000 1.039 88 I HN 0.132 nan 8.210 nan 0.000 0.474 89 T N 2.059 116.486 114.554 -0.210 0.000 2.624 89 T HA -0.258 4.092 4.350 -0.000 0.000 0.268 89 T C 2.164 176.788 174.700 -0.126 0.000 1.041 89 T CA 2.253 64.267 62.100 -0.144 0.000 1.159 89 T CB -0.339 68.572 68.868 0.072 0.000 0.863 89 T HN 0.657 nan 8.240 nan 0.000 0.434 90 A N 1.129 123.905 122.820 -0.073 0.000 1.877 90 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 90 A C 2.652 180.194 177.584 -0.069 0.000 1.186 90 A CA 2.102 54.109 52.037 -0.050 0.000 0.620 90 A CB -0.943 18.045 19.000 -0.021 0.000 0.822 90 A HN 0.447 nan 8.150 nan 0.000 0.443 91 S N -0.613 115.035 115.700 -0.087 0.000 2.368 91 S HA -0.117 4.353 4.470 -0.000 0.000 0.225 91 S C 1.903 176.415 174.600 -0.147 0.000 1.030 91 S CA 1.372 59.525 58.200 -0.079 0.000 0.999 91 S CB -0.411 62.744 63.200 -0.075 0.000 0.844 91 S HN 0.337 nan 8.310 nan 0.000 0.459 92 V N 2.916 122.678 119.914 -0.255 0.000 2.343 92 V HA -0.162 3.958 4.120 -0.000 0.000 0.247 92 V C 2.133 178.056 176.094 -0.285 0.000 1.051 92 V CA 1.533 63.626 62.300 -0.346 0.000 1.036 92 V CB -0.720 30.818 31.823 -0.475 0.000 0.654 92 V HN 0.430 nan 8.190 nan 0.000 0.451 93 N N -0.746 117.838 118.700 -0.193 0.000 2.166 93 N HA -0.171 4.569 4.740 -0.000 0.000 0.186 93 N C 1.821 177.268 175.510 -0.105 0.000 1.019 93 N CA 1.726 54.693 53.050 -0.137 0.000 0.856 93 N CB -0.746 37.698 38.487 -0.071 0.000 0.993 93 N HN 0.527 nan 8.380 nan 0.000 0.426 94 c N 0.859 119.411 118.600 -0.081 0.000 2.466 94 c HA 0.168 4.738 4.570 -0.000 0.000 0.278 94 c C 2.791 176.813 174.090 -0.113 0.000 1.288 94 c CA 0.810 57.098 56.329 -0.069 0.000 1.722 94 c CB -1.187 41.313 42.510 -0.017 0.000 2.017 94 c HN 0.472 nan 8.230 nan 0.000 0.488 95 A N 0.520 123.311 122.820 -0.050 0.000 1.917 95 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 95 A C 2.173 179.799 177.584 0.069 0.000 1.182 95 A CA 2.094 54.208 52.037 0.127 0.000 0.633 95 A CB -0.636 18.362 19.000 -0.003 0.000 0.819 95 A HN 0.761 nan 8.150 nan 0.000 0.448 96 K N -0.643 119.654 120.400 -0.172 0.000 2.103 96 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 96 K C 2.206 178.835 176.600 0.048 0.000 1.048 96 K CA 1.711 57.878 56.287 -0.200 0.000 0.930 96 K CB -0.134 32.078 32.500 -0.480 0.000 0.716 96 K HN 0.533 nan 8.250 nan 0.000 0.444 97 K N 1.255 121.641 120.400 -0.024 0.000 2.025 97 K HA -0.075 4.245 4.320 -0.000 0.000 0.207 97 K C 1.986 178.522 176.600 -0.106 0.000 1.049 97 K CA 1.044 57.326 56.287 -0.009 0.000 0.933 97 K CB -0.013 32.492 32.500 0.009 0.000 0.714 97 K HN 0.015 nan 8.250 nan 0.000 0.438 98 I N 0.348 120.700 120.570 -0.363 0.000 2.208 98 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 98 I C 2.225 178.201 176.117 -0.235 0.000 1.097 98 I CA 0.944 61.862 61.300 -0.635 0.000 1.363 98 I CB -0.219 37.159 38.000 -1.036 0.000 1.051 98 I HN 0.065 nan 8.210 nan 0.000 0.413 99 V N -0.107 119.842 119.914 0.059 0.000 2.970 99 V HA -0.155 3.965 4.120 -0.000 0.000 0.260 99 V C 1.903 178.100 176.094 0.172 0.000 1.100 99 V CA 1.883 64.300 62.300 0.195 0.000 1.122 99 V CB -0.080 32.035 31.823 0.487 0.000 0.721 99 V HN 0.374 nan 8.190 nan 0.000 0.483 100 S N -0.753 115.038 115.700 0.151 0.000 2.577 100 S HA 0.053 4.523 4.470 -0.000 0.000 0.219 100 S C 1.197 175.845 174.600 0.080 0.000 0.962 100 S CA 0.362 58.639 58.200 0.128 0.000 0.921 100 S CB 0.121 63.414 63.200 0.156 0.000 0.789 100 S HN 0.661 nan 8.310 nan 0.000 0.497 101 D N 1.115 121.549 120.400 0.057 0.000 2.340 101 D HA 0.190 4.830 4.640 -0.000 0.000 0.220 101 D C 1.413 177.734 176.300 0.034 0.000 1.039 101 D CA 0.862 54.906 54.000 0.072 0.000 0.866 101 D CB -0.025 40.860 40.800 0.142 0.000 0.913 101 D HN 0.446 nan 8.370 nan 0.000 0.523 102 G N 0.161 108.975 108.800 0.024 0.000 2.318 102 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.172 102 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.172 102 G C 0.846 175.752 174.900 0.009 0.000 1.002 102 G CA 0.021 45.129 45.100 0.013 0.000 0.697 102 G HN 0.246 nan 8.290 nan 0.000 0.483 103 N N 0.668 119.368 118.700 -0.001 0.000 2.170 103 N HA 0.443 5.183 4.740 -0.000 0.000 0.222 103 N C 1.442 176.955 175.510 0.005 0.000 1.218 103 N CA 1.678 54.728 53.050 -0.001 0.000 0.889 103 N CB 0.532 39.003 38.487 -0.028 0.000 1.083 103 N HN 1.407 nan 8.380 nan 0.000 0.520 104 G N 1.314 110.132 108.800 0.029 0.000 2.574 104 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.282 104 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.282 104 G C 0.791 175.560 174.900 -0.220 0.000 1.257 104 G CA 0.386 45.511 45.100 0.043 0.000 0.956 104 G HN 0.268 nan 8.290 nan 0.000 0.560 105 M N 1.400 120.569 119.600 -0.719 0.000 2.618 105 M HA 0.039 4.519 4.480 -0.000 0.000 0.240 105 M C 1.991 178.074 176.300 -0.363 0.000 1.123 105 M CA 0.394 55.113 55.300 -0.967 0.000 1.060 105 M CB -0.339 30.747 32.600 -2.524 0.000 1.535 105 M HN 0.486 nan 8.290 nan 0.000 0.507 106 N N 1.139 119.781 118.700 -0.097 0.000 2.519 106 N HA -0.087 4.653 4.740 -0.000 0.000 0.186 106 N C 1.606 177.156 175.510 0.066 0.000 1.062 106 N CA 1.018 54.181 53.050 0.188 0.000 0.910 106 N CB -0.020 38.575 38.487 0.180 0.000 0.958 106 N HN 0.356 nan 8.380 nan 0.000 0.445 107 A N 0.326 123.087 122.820 -0.098 0.000 2.024 107 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 107 A C 0.679 178.034 177.584 -0.382 0.000 1.164 107 A CA 0.629 52.474 52.037 -0.320 0.000 0.643 107 A CB -0.187 18.412 19.000 -0.668 0.000 0.806 107 A HN 0.289 nan 8.150 nan 0.000 0.451 108 W N -0.185 121.113 121.300 -0.003 0.000 2.314 108 W HA 0.389 5.048 4.660 -0.000 0.000 0.310 108 W C 0.726 177.312 176.519 0.111 0.000 1.075 108 W CA -0.948 56.427 57.345 0.050 0.000 1.253 108 W CB 1.211 30.680 29.460 0.016 0.000 1.238 108 W HN -0.050 nan 8.180 nan 0.000 0.440 109 V N 3.869 123.929 119.914 0.243 0.000 2.324 109 V HA -0.353 3.767 4.120 -0.000 0.000 0.250 109 V C 2.273 178.463 176.094 0.160 0.000 1.060 109 V CA 2.845 65.246 62.300 0.168 0.000 1.042 109 V CB -0.981 30.910 31.823 0.113 0.000 0.650 109 V HN 0.725 nan 8.190 nan 0.000 0.450 110 A N -1.495 121.442 122.820 0.194 0.000 1.969 110 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 110 A C 1.922 179.564 177.584 0.096 0.000 1.169 110 A CA 1.742 53.853 52.037 0.124 0.000 0.635 110 A CB -0.787 18.313 19.000 0.166 0.000 0.810 110 A HN 0.750 nan 8.150 nan 0.000 0.445 111 W N 0.601 121.915 121.300 0.023 0.000 2.379 111 W HA -0.144 4.516 4.660 -0.000 0.000 0.307 111 W C 2.408 178.901 176.519 -0.044 0.000 1.200 111 W CA 1.910 59.225 57.345 -0.050 0.000 1.297 111 W CB -0.197 29.212 29.460 -0.086 0.000 1.140 111 W HN 0.298 nan 8.180 nan 0.000 0.507 112 R N 0.230 120.822 120.500 0.154 0.000 2.091 112 R HA -0.209 4.131 4.340 -0.000 0.000 0.238 112 R C 1.783 177.967 176.300 -0.194 0.000 1.136 112 R CA 2.123 58.207 56.100 -0.026 0.000 0.959 112 R CB -0.573 29.807 30.300 0.133 0.000 0.856 112 R HN 0.138 nan 8.270 nan 0.000 0.437 113 N N -0.458 118.156 118.700 -0.144 0.000 2.395 113 N HA -0.011 4.729 4.740 -0.000 0.000 0.175 113 N C 0.937 176.281 175.510 -0.277 0.000 1.029 113 N CA 0.823 53.771 53.050 -0.170 0.000 0.897 113 N CB 0.335 38.755 38.487 -0.112 0.000 0.991 113 N HN 0.186 nan 8.380 nan 0.000 0.441 114 R N -1.451 118.826 120.500 -0.370 0.000 2.521 114 R HA 0.343 4.683 4.340 -0.000 0.000 0.289 114 R C 0.798 176.822 176.300 -0.460 0.000 0.936 114 R CA 0.097 55.874 56.100 -0.539 0.000 1.089 114 R CB 0.090 29.765 30.300 -1.040 0.000 1.348 114 R HN 0.194 nan 8.270 nan 0.000 0.536 115 c N 0.434 118.726 118.600 -0.514 0.000 2.553 115 c HA 0.242 4.812 4.570 -0.000 0.000 0.447 115 c C 1.178 174.837 174.090 -0.718 0.000 1.351 115 c CA -0.434 55.574 56.329 -0.535 0.000 2.354 115 c CB 0.396 42.537 42.510 -0.616 0.000 2.905 115 c HN 0.229 nan 8.230 nan 0.000 0.554 116 K N 1.371 121.020 120.400 -1.252 0.000 2.484 116 K HA 0.322 4.642 4.320 -0.000 0.000 0.280 116 K C 1.094 177.434 176.600 -0.434 0.000 1.013 116 K CA 1.273 56.944 56.287 -1.027 0.000 1.029 116 K CB -0.150 31.640 32.500 -1.183 0.000 0.902 116 K HN 0.658 nan 8.250 nan 0.000 0.481 117 G N 2.491 111.151 108.800 -0.234 0.000 2.148 117 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.254 117 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.254 117 G C 0.073 174.918 174.900 -0.091 0.000 0.981 117 G CA 0.741 45.768 45.100 -0.122 0.000 0.670 117 G HN 0.890 nan 8.290 nan 0.000 0.528 118 T N -2.826 111.676 114.554 -0.088 0.000 2.940 118 T HA 0.565 4.915 4.350 -0.000 0.000 0.288 118 T C -0.278 174.445 174.700 0.038 0.000 1.045 118 T CA 0.085 62.171 62.100 -0.022 0.000 1.018 118 T CB 2.216 71.079 68.868 -0.009 0.000 1.151 118 T HN 0.042 nan 8.240 nan 0.000 0.529 119 D N 1.697 122.133 120.400 0.060 0.000 2.541 119 D HA 0.081 4.721 4.640 -0.000 0.000 0.231 119 D C 1.658 178.052 176.300 0.156 0.000 1.163 119 D CA -0.375 53.673 54.000 0.080 0.000 1.077 119 D CB -0.347 40.478 40.800 0.041 0.000 1.110 119 D HN 0.526 nan 8.370 nan 0.000 0.499 120 V N 0.996 121.035 119.914 0.207 0.000 2.913 120 V HA -0.184 3.936 4.120 -0.000 0.000 0.260 120 V C 1.836 178.134 176.094 0.339 0.000 1.098 120 V CA 0.954 63.470 62.300 0.360 0.000 1.121 120 V CB -0.631 31.364 31.823 0.288 0.000 0.714 120 V HN 0.184 nan 8.190 nan 0.000 0.487 121 Q N 1.419 121.339 119.800 0.200 0.000 2.291 121 Q HA 0.085 4.425 4.340 -0.000 0.000 0.206 121 Q C 2.346 178.416 176.000 0.116 0.000 0.976 121 Q CA 1.801 57.697 55.803 0.154 0.000 0.875 121 Q CB -0.863 27.935 28.738 0.101 0.000 0.927 121 Q HN 0.776 nan 8.270 nan 0.000 0.450 122 A N -0.844 122.011 122.820 0.059 0.000 1.972 122 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 122 A C 1.416 178.904 177.584 -0.159 0.000 1.169 122 A CA 1.003 52.980 52.037 -0.100 0.000 0.635 122 A CB -0.921 17.946 19.000 -0.221 0.000 0.810 122 A HN 0.571 nan 8.150 nan 0.000 0.446 123 W N 0.127 121.481 121.300 0.089 0.000 2.611 123 W HA 0.067 4.727 4.660 -0.000 0.000 0.251 123 W C 1.605 178.171 176.519 0.079 0.000 1.265 123 W CA 0.884 58.291 57.345 0.102 0.000 1.295 123 W CB -0.126 29.416 29.460 0.136 0.000 1.129 123 W HN 0.523 nan 8.180 nan 0.000 0.630 124 I N -2.292 118.405 120.570 0.212 0.000 4.081 124 I HA 0.331 4.501 4.170 -0.000 0.000 0.333 124 I C 0.968 177.128 176.117 0.070 0.000 1.413 124 I CA -0.612 60.770 61.300 0.138 0.000 1.110 124 I CB -0.305 37.776 38.000 0.136 0.000 1.082 124 I HN -0.320 nan 8.210 nan 0.000 0.402 125 R N 2.243 122.764 120.500 0.035 0.000 2.522 125 R HA 0.272 4.612 4.340 -0.000 0.000 0.284 125 R C 1.221 177.524 176.300 0.004 0.000 1.032 125 R CA 1.537 57.639 56.100 0.004 0.000 1.049 125 R CB 0.301 30.580 30.300 -0.035 0.000 0.956 125 R HN 0.620 nan 8.270 nan 0.000 0.422 126 G N 2.685 111.490 108.800 0.008 0.000 2.175 126 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.244 126 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.244 126 G C -0.058 174.851 174.900 0.015 0.000 0.982 126 G CA 0.024 45.128 45.100 0.007 0.000 0.641 126 G HN 0.661 nan 8.290 nan 0.000 0.527 127 c N 1.300 119.914 118.600 0.024 0.000 2.435 127 c HA 0.613 5.183 4.570 -0.000 0.000 0.375 127 c C 1.188 175.291 174.090 0.022 0.000 1.281 127 c CA -0.725 55.619 56.329 0.026 0.000 1.963 127 c CB 0.589 43.121 42.510 0.037 0.000 2.490 127 c HN 0.496 nan 8.230 nan 0.000 0.557 128 R N 3.251 123.761 120.500 0.018 0.000 2.309 128 R HA 0.490 4.830 4.340 -0.000 0.000 0.331 128 R C -0.646 175.664 176.300 0.016 0.000 1.116 128 R CA 0.234 56.343 56.100 0.015 0.000 0.970 128 R CB -0.049 30.258 30.300 0.011 0.000 1.024 128 R HN 0.712 nan 8.270 nan 0.000 0.472 129 L N 0.000 121.234 121.223 0.018 0.000 2.949 129 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 129 L CA 0.000 54.851 54.840 0.018 0.000 0.813 129 L CB 0.000 42.075 42.059 0.028 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502