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 3lwf_1_A DATA FIRST_RESID -3 DATA SEQUENCE YFQGXKITTK GRYGLTITLE LAKRIGDGPI SLRSIAQDKN LSEHYLEQLI DATA SEQUENCE GPLRNAGIVK SIRGAHGGYV LNGDPEKITA GDIIRTLEGP IVLVESXEDE DATA SEQUENCE EAAQRELWTR XRNAVRDVLD QTTLSDLLKH STDSELTDGY XFYI 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 -3 Y HA 0.000 nan 4.550 nan 0.000 0.201 -3 Y C 0.000 175.890 175.900 -0.016 0.000 1.272 -3 Y CA 0.000 58.135 58.100 0.057 0.000 1.940 -3 Y CB 0.000 38.456 38.460 -0.006 0.000 1.050 -2 F N 2.374 122.307 119.950 -0.029 0.000 2.440 -2 F HA 0.708 5.235 4.527 0.000 0.000 0.328 -2 F C 0.441 176.232 175.800 -0.016 0.000 1.070 -2 F CA -1.121 56.864 58.000 -0.025 0.000 1.011 -2 F CB 1.925 40.903 39.000 -0.037 0.000 1.226 -2 F HN 0.609 nan 8.300 nan 0.000 0.491 -1 Q N 0.789 120.682 119.800 0.156 0.000 2.221 -1 Q HA 0.572 4.913 4.340 0.001 0.000 0.242 -1 Q C 0.356 176.414 176.000 0.098 0.000 0.940 -1 Q CA 0.000 55.858 55.803 0.092 0.000 0.896 -1 Q CB 1.555 30.327 28.738 0.056 0.000 1.226 -1 Q HN 0.920 nan 8.270 nan 0.000 0.463 3 I N 3.848 124.365 120.570 -0.088 0.000 2.354 3 I HA 0.197 4.367 4.170 0.001 0.000 0.286 3 I C 0.857 176.881 176.117 -0.155 0.000 1.007 3 I CA -0.659 60.577 61.300 -0.107 0.000 1.167 3 I CB 1.653 39.593 38.000 -0.101 0.000 1.320 3 I HN 0.525 nan 8.210 nan 0.000 0.458 4 T N 0.309 114.768 114.554 -0.159 0.000 2.867 4 T HA 0.128 4.479 4.350 0.001 0.000 0.286 4 T C 1.467 176.002 174.700 -0.275 0.000 1.022 4 T CA 0.131 62.104 62.100 -0.211 0.000 0.933 4 T CB 1.076 69.852 68.868 -0.152 0.000 1.280 4 T HN 0.677 nan 8.240 nan 0.000 0.566 5 T N -1.838 112.499 114.554 -0.361 0.000 2.977 5 T HA -0.030 4.321 4.350 0.001 0.000 0.271 5 T C 1.600 176.068 174.700 -0.387 0.000 1.105 5 T CA 0.812 62.546 62.100 -0.611 0.000 1.116 5 T CB -0.472 67.886 68.868 -0.851 0.000 0.878 5 T HN 0.660 nan 8.240 nan 0.000 0.509 6 K N 1.068 121.372 120.400 -0.160 0.000 2.001 6 K HA 0.063 4.383 4.320 0.001 0.000 0.208 6 K C 2.775 179.312 176.600 -0.105 0.000 1.048 6 K CA 1.314 57.538 56.287 -0.106 0.000 0.932 6 K CB -0.746 31.708 32.500 -0.077 0.000 0.715 6 K HN 0.454 nan 8.250 nan 0.000 0.437 7 G N 1.398 110.135 108.800 -0.105 0.000 2.402 7 G HA2 -0.241 3.719 3.960 0.001 0.000 0.216 7 G HA3 -0.241 3.719 3.960 0.001 0.000 0.216 7 G C 1.512 176.376 174.900 -0.059 0.000 1.162 7 G CA 0.543 45.595 45.100 -0.079 0.000 0.777 7 G HN 0.189 nan 8.290 nan 0.000 0.539 8 R N -0.909 119.538 120.500 -0.089 0.000 2.066 8 R HA -0.035 4.305 4.340 0.001 0.000 0.232 8 R C 2.378 178.761 176.300 0.140 0.000 1.131 8 R CA 1.304 57.389 56.100 -0.023 0.000 0.955 8 R CB -0.434 29.815 30.300 -0.085 0.000 0.851 8 R HN 0.360 nan 8.270 nan 0.000 0.432 9 Y N 0.205 120.486 120.300 -0.032 0.000 2.373 9 Y HA 0.034 4.585 4.550 0.001 0.000 0.293 9 Y C 2.481 178.341 175.900 -0.067 0.000 1.129 9 Y CA 0.652 58.735 58.100 -0.028 0.000 1.226 9 Y CB -1.163 37.307 38.460 0.017 0.000 1.000 9 Y HN 0.161 nan 8.280 nan 0.000 0.549 10 G N 0.058 108.898 108.800 0.068 0.000 2.440 10 G HA2 -0.228 3.732 3.960 0.001 0.000 0.218 10 G HA3 -0.228 3.732 3.960 0.001 0.000 0.218 10 G C 1.883 176.780 174.900 -0.006 0.000 1.154 10 G CA 0.765 45.857 45.100 -0.013 0.000 0.767 10 G HN 0.363 nan 8.290 nan 0.000 0.552 11 L N 0.231 121.460 121.223 0.010 0.000 2.046 11 L HA -0.096 4.244 4.340 0.001 0.000 0.208 11 L C 3.236 180.115 176.870 0.014 0.000 1.077 11 L CA 1.613 56.457 54.840 0.007 0.000 0.747 11 L CB -0.627 41.435 42.059 0.005 0.000 0.896 11 L HN 0.209 nan 8.230 nan 0.000 0.432 12 T N 0.169 114.744 114.554 0.036 0.000 2.720 12 T HA -0.211 4.139 4.350 0.001 0.000 0.268 12 T C 1.845 176.538 174.700 -0.012 0.000 1.037 12 T CA 1.509 63.616 62.100 0.012 0.000 1.144 12 T CB -0.202 68.664 68.868 -0.003 0.000 0.864 12 T HN 0.193 nan 8.240 nan 0.000 0.444 13 I N 1.468 122.026 120.570 -0.021 0.000 2.142 13 I HA -0.197 3.973 4.170 0.001 0.000 0.240 13 I C 2.971 179.071 176.117 -0.029 0.000 1.078 13 I CA 1.697 62.971 61.300 -0.043 0.000 1.343 13 I CB -0.651 37.300 38.000 -0.081 0.000 1.046 13 I HN 0.406 nan 8.210 nan 0.000 0.405 14 T N -0.464 114.075 114.554 -0.024 0.000 2.867 14 T HA -0.086 4.264 4.350 0.001 0.000 0.268 14 T C 1.866 176.566 174.700 -0.000 0.000 1.057 14 T CA 0.865 62.957 62.100 -0.013 0.000 1.136 14 T CB -0.688 68.171 68.868 -0.016 0.000 0.874 14 T HN 0.236 nan 8.240 nan 0.000 0.466 15 L N 0.526 121.751 121.223 0.003 0.000 2.046 15 L HA -0.035 4.306 4.340 0.001 0.000 0.208 15 L C 3.210 180.088 176.870 0.014 0.000 1.077 15 L CA 1.325 56.172 54.840 0.012 0.000 0.747 15 L CB -0.506 41.564 42.059 0.019 0.000 0.896 15 L HN 0.191 nan 8.230 nan 0.000 0.432 16 E N 0.240 120.444 120.200 0.007 0.000 2.106 16 E HA -0.153 4.198 4.350 0.001 0.000 0.192 16 E C 2.354 178.963 176.600 0.016 0.000 0.984 16 E CA 1.055 57.461 56.400 0.010 0.000 0.806 16 E CB -0.206 29.494 29.700 0.001 0.000 0.750 16 E HN 0.496 nan 8.360 nan 0.000 0.458 17 L N 0.342 121.574 121.223 0.016 0.000 2.093 17 L HA -0.126 4.214 4.340 0.001 0.000 0.208 17 L C 2.510 179.393 176.870 0.022 0.000 1.085 17 L CA 1.041 55.896 54.840 0.026 0.000 0.755 17 L CB -0.532 41.546 42.059 0.032 0.000 0.904 17 L HN 0.047 nan 8.230 nan 0.000 0.435 18 A N 0.291 123.122 122.820 0.017 0.000 1.898 18 A HA -0.191 4.130 4.320 0.001 0.000 0.216 18 A C 2.316 179.909 177.584 0.016 0.000 1.181 18 A CA 1.450 53.496 52.037 0.015 0.000 0.620 18 A CB -0.299 18.709 19.000 0.013 0.000 0.819 18 A HN 0.297 nan 8.150 nan 0.000 0.442 19 K N -0.775 119.636 120.400 0.018 0.000 2.147 19 K HA -0.089 4.232 4.320 0.001 0.000 0.205 19 K C 1.419 178.029 176.600 0.017 0.000 1.049 19 K CA 1.377 57.674 56.287 0.018 0.000 0.936 19 K CB -0.091 32.422 32.500 0.021 0.000 0.722 19 K HN 0.330 nan 8.250 nan 0.000 0.446 20 R N 0.432 120.943 120.500 0.018 0.000 2.507 20 R HA 0.256 4.596 4.340 0.001 0.000 0.298 20 R C -0.165 176.146 176.300 0.018 0.000 0.999 20 R CA -0.269 55.842 56.100 0.019 0.000 1.082 20 R CB 0.275 30.588 30.300 0.022 0.000 1.246 20 R HN 0.061 nan 8.270 nan 0.000 0.553 21 I N 0.848 121.428 120.570 0.016 0.000 2.826 21 I HA -0.146 4.024 4.170 0.001 0.000 0.295 21 I C 1.358 177.481 176.117 0.011 0.000 1.213 21 I CA 1.436 62.745 61.300 0.014 0.000 1.436 21 I CB 0.597 38.603 38.000 0.011 0.000 1.348 21 I HN 0.592 nan 8.210 nan 0.000 0.570 22 G N 4.282 113.087 108.800 0.009 0.000 2.195 22 G HA2 -0.230 3.731 3.960 0.001 0.000 0.246 22 G HA3 -0.230 3.731 3.960 0.001 0.000 0.246 22 G C 0.442 175.345 174.900 0.005 0.000 0.984 22 G CA 0.072 45.175 45.100 0.005 0.000 0.633 22 G HN 0.659 nan 8.290 nan 0.000 0.525 23 D N 1.430 121.836 120.400 0.009 0.000 2.342 23 D HA 0.449 5.089 4.640 0.001 0.000 0.221 23 D C 1.599 177.905 176.300 0.010 0.000 1.101 23 D CA 1.415 55.421 54.000 0.009 0.000 0.837 23 D CB 0.034 40.842 40.800 0.014 0.000 0.938 23 D HN 1.486 nan 8.370 nan 0.000 0.508 24 G N 1.664 110.469 108.800 0.008 0.000 2.741 24 G HA2 -0.216 3.744 3.960 0.001 0.000 0.222 24 G HA3 -0.216 3.744 3.960 0.001 0.000 0.222 24 G C -2.608 172.302 174.900 0.017 0.000 1.364 24 G CA -1.168 43.936 45.100 0.008 0.000 0.866 24 G HN 0.033 nan 8.290 nan 0.000 0.555 25 P HA 0.430 nan 4.420 nan 0.000 0.268 25 P C -0.022 177.300 177.300 0.037 0.000 1.205 25 P CA -0.177 62.933 63.100 0.016 0.000 0.771 25 P CB 0.471 32.163 31.700 -0.012 0.000 0.858 26 I N 1.664 122.271 120.570 0.062 0.000 2.404 26 I HA 0.193 4.364 4.170 0.001 0.000 0.293 26 I C 0.789 176.973 176.117 0.111 0.000 0.992 26 I CA -0.757 60.587 61.300 0.075 0.000 1.149 26 I CB 1.136 39.179 38.000 0.073 0.000 1.315 26 I HN 0.331 nan 8.210 nan 0.000 0.446 27 S N 6.063 121.814 115.700 0.086 0.000 2.584 27 S HA 0.410 4.880 4.470 0.001 0.000 0.273 27 S C 1.134 175.800 174.600 0.111 0.000 1.311 27 S CA -0.658 57.606 58.200 0.105 0.000 1.034 27 S CB 1.313 64.548 63.200 0.059 0.000 0.939 27 S HN 0.545 nan 8.310 nan 0.000 0.513 28 L N 1.474 122.784 121.223 0.145 0.000 2.131 28 L HA -0.088 4.253 4.340 0.001 0.000 0.210 28 L C 2.985 179.880 176.870 0.042 0.000 1.092 28 L CA 1.423 56.305 54.840 0.071 0.000 0.759 28 L CB -0.542 41.554 42.059 0.062 0.000 0.903 28 L HN 0.862 nan 8.230 nan 0.000 0.435 29 R N 0.541 121.071 120.500 0.049 0.000 2.083 29 R HA -0.200 4.140 4.340 0.001 0.000 0.237 29 R C 2.585 178.896 176.300 0.019 0.000 1.137 29 R CA 2.059 58.177 56.100 0.030 0.000 0.951 29 R CB -0.192 30.124 30.300 0.027 0.000 0.851 29 R HN 0.451 nan 8.270 nan 0.000 0.434 30 S N 0.488 116.202 115.700 0.023 0.000 2.355 30 S HA -0.130 4.340 4.470 0.001 0.000 0.222 30 S C 2.140 176.743 174.600 0.005 0.000 1.031 30 S CA 1.300 59.510 58.200 0.016 0.000 0.993 30 S CB -0.561 62.653 63.200 0.023 0.000 0.859 30 S HN 0.402 nan 8.310 nan 0.000 0.453 31 I N 2.678 123.250 120.570 0.004 0.000 2.163 31 I HA -0.173 3.997 4.170 0.001 0.000 0.243 31 I C 3.162 179.257 176.117 -0.037 0.000 1.085 31 I CA 1.196 62.486 61.300 -0.017 0.000 1.347 31 I CB -0.888 37.098 38.000 -0.024 0.000 1.044 31 I HN 0.436 nan 8.210 nan 0.000 0.408 32 A N 0.363 123.164 122.820 -0.030 0.000 1.873 32 A HA -0.336 3.984 4.320 0.001 0.000 0.218 32 A C 2.352 179.917 177.584 -0.032 0.000 1.193 32 A CA 2.310 54.324 52.037 -0.037 0.000 0.629 32 A CB -0.952 18.044 19.000 -0.008 0.000 0.826 32 A HN 0.557 nan 8.150 nan 0.000 0.447 33 Q N -0.736 119.056 119.800 -0.015 0.000 2.061 33 Q HA -0.286 4.054 4.340 0.001 0.000 0.204 33 Q C 1.829 177.819 176.000 -0.017 0.000 0.984 33 Q CA 2.178 57.974 55.803 -0.011 0.000 0.846 33 Q CB -0.309 28.427 28.738 -0.003 0.000 0.902 33 Q HN 0.627 nan 8.270 nan 0.000 0.421 34 D N -0.160 120.229 120.400 -0.017 0.000 2.123 34 D HA -0.153 4.487 4.640 0.001 0.000 0.196 34 D C 1.023 177.306 176.300 -0.028 0.000 0.992 34 D CA 1.174 55.164 54.000 -0.017 0.000 0.833 34 D CB 0.183 40.975 40.800 -0.012 0.000 0.954 34 D HN 0.063 nan 8.370 nan 0.000 0.455 35 K N 0.320 120.690 120.400 -0.050 0.000 2.372 35 K HA 0.134 4.454 4.320 0.001 0.000 0.200 35 K C -0.004 176.546 176.600 -0.084 0.000 1.022 35 K CA -0.193 56.051 56.287 -0.073 0.000 1.125 35 K CB -0.007 32.424 32.500 -0.115 0.000 0.855 35 K HN 0.136 nan 8.250 nan 0.000 0.524 36 N N 1.319 119.984 118.700 -0.059 0.000 2.725 36 N HA -0.214 4.527 4.740 0.001 0.000 0.251 36 N C -0.675 174.791 175.510 -0.074 0.000 1.031 36 N CA 0.760 53.781 53.050 -0.049 0.000 0.720 36 N CB -1.422 37.047 38.487 -0.031 0.000 0.930 36 N HN 0.267 nan 8.380 nan 0.000 0.543 37 L N -0.534 120.628 121.223 -0.101 0.000 2.313 37 L HA 0.435 4.775 4.340 0.001 0.000 0.268 37 L C 0.966 177.820 176.870 -0.027 0.000 1.010 37 L CA -0.826 53.937 54.840 -0.127 0.000 0.814 37 L CB 1.759 43.645 42.059 -0.287 0.000 1.304 37 L HN 0.041 nan 8.230 nan 0.000 0.441 38 S N 0.201 115.927 115.700 0.043 0.000 2.455 38 S HA 0.011 4.481 4.470 0.001 0.000 0.278 38 S C 0.924 175.599 174.600 0.126 0.000 1.216 38 S CA -0.281 57.981 58.200 0.104 0.000 1.055 38 S CB 0.547 63.841 63.200 0.156 0.000 0.939 38 S HN 0.745 nan 8.310 nan 0.000 0.494 39 E N 3.395 123.653 120.200 0.097 0.000 2.077 39 E HA -0.253 4.098 4.350 0.001 0.000 0.193 39 E C 1.405 178.094 176.600 0.148 0.000 0.989 39 E CA 1.370 57.824 56.400 0.090 0.000 0.800 39 E CB -0.232 29.510 29.700 0.071 0.000 0.746 39 E HN 0.952 nan 8.360 nan 0.000 0.452 40 H N -0.678 118.432 119.070 0.066 0.000 2.387 40 H HA -0.187 4.370 4.556 0.001 0.000 0.299 40 H C 1.707 177.101 175.328 0.111 0.000 1.099 40 H CA 1.941 58.033 56.048 0.072 0.000 1.315 40 H CB -0.453 29.351 29.762 0.070 0.000 1.380 40 H HN 0.296 nan 8.280 nan 0.000 0.513 41 Y N 0.538 120.848 120.300 0.017 0.000 2.181 41 Y HA -0.145 4.405 4.550 0.000 0.000 0.288 41 Y C 2.284 178.174 175.900 -0.016 0.000 1.146 41 Y CA 1.464 59.547 58.100 -0.028 0.000 1.164 41 Y CB -0.485 38.004 38.460 0.049 0.000 0.982 41 Y HN 0.195 nan 8.280 nan 0.000 0.515 42 L N -0.309 120.885 121.223 -0.048 0.000 2.131 42 L HA -0.205 4.135 4.340 0.001 0.000 0.210 42 L C 2.208 178.969 176.870 -0.182 0.000 1.092 42 L CA 1.608 56.357 54.840 -0.151 0.000 0.759 42 L CB -0.574 41.438 42.059 -0.079 0.000 0.903 42 L HN 0.229 nan 8.230 nan 0.000 0.435 43 E N -0.343 119.796 120.200 -0.102 0.000 2.204 43 E HA -0.204 4.146 4.350 0.001 0.000 0.195 43 E C 2.169 178.690 176.600 -0.133 0.000 0.990 43 E CA 0.712 57.067 56.400 -0.076 0.000 0.821 43 E CB 0.117 29.838 29.700 0.035 0.000 0.750 43 E HN 0.460 nan 8.360 nan 0.000 0.477 44 Q N -0.213 119.463 119.800 -0.206 0.000 2.311 44 Q HA -0.011 4.329 4.340 0.001 0.000 0.203 44 Q C 2.081 177.931 176.000 -0.250 0.000 0.954 44 Q CA 0.700 56.370 55.803 -0.222 0.000 0.885 44 Q CB 0.145 28.733 28.738 -0.249 0.000 0.963 44 Q HN 0.378 nan 8.270 nan 0.000 0.471 45 L N -0.608 120.425 121.223 -0.317 0.000 2.375 45 L HA 0.036 4.377 4.340 0.001 0.000 0.215 45 L C 1.980 178.724 176.870 -0.210 0.000 1.108 45 L CA 0.053 54.728 54.840 -0.275 0.000 0.830 45 L CB -0.130 41.744 42.059 -0.309 0.000 0.959 45 L HN 0.088 nan 8.230 nan 0.000 0.457 46 I N 0.538 120.967 120.570 -0.234 0.000 2.546 46 I HA -0.060 4.110 4.170 0.001 0.000 0.255 46 I C 2.235 178.248 176.117 -0.173 0.000 1.163 46 I CA 0.879 62.008 61.300 -0.285 0.000 1.457 46 I CB -0.315 37.373 38.000 -0.520 0.000 1.092 46 I HN 0.079 nan 8.210 nan 0.000 0.434 47 G N 1.113 109.844 108.800 -0.115 0.000 2.453 47 G HA2 -0.171 3.790 3.960 0.001 0.000 0.215 47 G HA3 -0.171 3.790 3.960 0.001 0.000 0.215 47 G C -0.466 174.405 174.900 -0.047 0.000 1.201 47 G CA 0.840 45.909 45.100 -0.052 0.000 0.784 47 G HN 0.293 nan 8.290 nan 0.000 0.545 48 P HA -0.020 nan 4.420 nan 0.000 0.217 48 P C 2.062 179.333 177.300 -0.047 0.000 1.150 48 P CA 0.661 63.729 63.100 -0.052 0.000 0.832 48 P CB -0.101 31.561 31.700 -0.064 0.000 0.787 49 L N -1.061 120.123 121.223 -0.066 0.000 2.046 49 L HA -0.156 4.184 4.340 0.001 0.000 0.208 49 L C 2.815 179.670 176.870 -0.025 0.000 1.077 49 L CA 1.480 56.287 54.840 -0.055 0.000 0.747 49 L CB -0.611 41.397 42.059 -0.086 0.000 0.896 49 L HN -0.080 nan 8.230 nan 0.000 0.432 50 R N 0.322 120.814 120.500 -0.013 0.000 2.066 50 R HA -0.134 4.207 4.340 0.001 0.000 0.232 50 R C 2.069 178.383 176.300 0.023 0.000 1.131 50 R CA 1.532 57.654 56.100 0.037 0.000 0.955 50 R CB -0.084 30.270 30.300 0.090 0.000 0.851 50 R HN 0.361 nan 8.270 nan 0.000 0.432 51 N N 0.577 119.282 118.700 0.008 0.000 2.289 51 N HA -0.124 4.617 4.740 0.001 0.000 0.184 51 N C 1.189 176.699 175.510 0.000 0.000 1.016 51 N CA 1.366 54.418 53.050 0.004 0.000 0.872 51 N CB -0.139 38.346 38.487 -0.003 0.000 0.973 51 N HN 0.292 nan 8.380 nan 0.000 0.433 52 A N -0.452 122.365 122.820 -0.005 0.000 2.251 52 A HA 0.434 4.755 4.320 0.001 0.000 0.209 52 A C 1.486 179.069 177.584 -0.001 0.000 1.187 52 A CA 0.728 52.761 52.037 -0.007 0.000 0.823 52 A CB -0.272 18.720 19.000 -0.014 0.000 0.846 52 A HN 0.293 nan 8.150 nan 0.000 0.486 53 G N -0.751 108.052 108.800 0.006 0.000 2.143 53 G HA2 -0.271 3.690 3.960 0.001 0.000 0.249 53 G HA3 -0.271 3.690 3.960 0.001 0.000 0.249 53 G C 0.762 175.669 174.900 0.012 0.000 0.981 53 G CA 0.497 45.603 45.100 0.011 0.000 0.665 53 G HN 0.444 nan 8.290 nan 0.000 0.528 54 I N -0.016 120.558 120.570 0.007 0.000 2.500 54 I HA 0.145 4.315 4.170 0.001 0.000 0.252 54 I C 1.516 177.643 176.117 0.017 0.000 1.142 54 I CA 1.477 62.779 61.300 0.004 0.000 1.451 54 I CB 0.097 38.091 38.000 -0.009 0.000 1.093 54 I HN 0.358 nan 8.210 nan 0.000 0.430 55 V N -2.516 117.417 119.914 0.032 0.000 3.074 55 V HA 0.566 4.686 4.120 0.001 0.000 0.314 55 V C -0.782 175.377 176.094 0.109 0.000 1.117 55 V CA -0.922 61.423 62.300 0.074 0.000 1.014 55 V CB 2.164 34.032 31.823 0.075 0.000 1.057 55 V HN -0.067 nan 8.190 nan 0.000 0.438 56 K N 1.612 122.094 120.400 0.136 0.000 2.371 56 K HA 0.649 4.969 4.320 0.001 0.000 0.251 56 K C -0.543 176.108 176.600 0.085 0.000 0.934 56 K CA -0.367 55.981 56.287 0.102 0.000 0.798 56 K CB 2.311 34.835 32.500 0.040 0.000 1.204 56 K HN 1.077 nan 8.250 nan 0.000 0.427 57 S N 1.537 117.221 115.700 -0.027 0.000 2.578 57 S HA 0.615 5.085 4.470 0.001 0.000 0.283 57 S C -0.199 174.262 174.600 -0.231 0.000 1.195 57 S CA -0.775 57.210 58.200 -0.359 0.000 1.050 57 S CB 0.693 63.688 63.200 -0.342 0.000 1.012 57 S HN 0.355 nan 8.310 nan 0.000 0.511 58 I N 2.372 122.770 120.570 -0.286 0.000 2.418 58 I HA 0.426 4.596 4.170 0.001 0.000 0.287 58 I C 0.407 176.427 176.117 -0.162 0.000 1.008 58 I CA -0.724 60.480 61.300 -0.158 0.000 1.104 58 I CB 1.955 39.891 38.000 -0.106 0.000 1.264 58 I HN 0.836 nan 8.210 nan 0.000 0.438 59 R N 4.458 124.895 120.500 -0.105 0.000 2.583 59 R HA 0.897 5.237 4.340 0.001 0.000 0.268 59 R C 0.264 176.531 176.300 -0.055 0.000 1.101 59 R CA -0.328 55.722 56.100 -0.084 0.000 1.180 59 R CB 0.516 30.782 30.300 -0.057 0.000 1.128 59 R HN 0.866 nan 8.270 nan 0.000 0.568 60 G N -0.922 107.849 108.800 -0.048 0.000 2.655 60 G HA2 -0.014 3.946 3.960 0.001 0.000 0.680 60 G HA3 -0.014 3.946 3.960 0.001 0.000 0.680 60 G C 0.434 175.299 174.900 -0.059 0.000 1.302 60 G CA -0.081 44.996 45.100 -0.038 0.000 0.872 60 G HN 0.847 nan 8.290 nan 0.000 0.540 61 A N -1.140 121.625 122.820 -0.092 0.000 1.940 61 A HA -0.006 4.314 4.320 0.001 0.000 0.219 61 A C 1.583 178.979 177.584 -0.313 0.000 1.176 61 A CA 2.299 54.210 52.037 -0.210 0.000 0.631 61 A CB -0.451 18.381 19.000 -0.280 0.000 0.814 61 A HN 0.891 nan 8.150 nan 0.000 0.446 62 H N -0.624 118.432 119.070 -0.023 0.000 2.537 62 H HA 0.264 4.820 4.556 0.001 0.000 0.295 62 H C 1.233 176.540 175.328 -0.035 0.000 1.054 62 H CA 0.267 56.301 56.048 -0.022 0.000 1.156 62 H CB -0.351 29.400 29.762 -0.018 0.000 1.468 62 H HN 0.470 nan 8.280 nan 0.000 0.551 63 G N -0.517 108.290 108.800 0.012 0.000 2.531 63 G HA2 0.498 4.458 3.960 0.001 0.000 0.253 63 G HA3 0.498 4.458 3.960 0.001 0.000 0.253 63 G C 0.358 175.216 174.900 -0.071 0.000 1.439 63 G CA 0.181 45.255 45.100 -0.043 0.000 1.056 63 G HN 0.521 nan 8.290 nan 0.000 0.555 64 G N -2.425 106.263 108.800 -0.185 0.000 2.247 64 G HA2 0.283 4.243 3.960 0.001 0.000 0.229 64 G HA3 0.283 4.243 3.960 0.001 0.000 0.229 64 G C -1.709 172.907 174.900 -0.472 0.000 1.345 64 G CA -0.627 44.354 45.100 -0.199 0.000 1.100 64 G HN 0.748 nan 8.290 nan 0.000 0.473 65 Y N -0.542 119.761 120.300 0.005 0.000 2.536 65 Y HA 0.687 5.237 4.550 0.001 0.000 0.347 65 Y C 0.486 176.387 175.900 0.002 0.000 1.000 65 Y CA -0.349 57.752 58.100 0.001 0.000 1.051 65 Y CB 2.517 40.975 38.460 -0.004 0.000 1.259 65 Y HN 0.911 nan 8.280 nan 0.000 0.468 66 V N 0.370 120.372 119.914 0.146 0.000 2.962 66 V HA 0.624 4.744 4.120 0.001 0.000 0.313 66 V C -1.082 175.062 176.094 0.084 0.000 1.099 66 V CA -1.282 61.070 62.300 0.086 0.000 0.971 66 V CB 1.859 33.707 31.823 0.042 0.000 1.028 66 V HN 0.639 nan 8.190 nan 0.000 0.430 67 L N 2.805 124.060 121.223 0.054 0.000 2.453 67 L HA 0.401 4.741 4.340 0.001 0.000 0.272 67 L C 0.682 177.572 176.870 0.033 0.000 1.182 67 L CA 0.687 55.550 54.840 0.039 0.000 0.858 67 L CB 0.296 42.370 42.059 0.025 0.000 1.120 67 L HN 0.957 nan 8.230 nan 0.000 0.474 68 N N 2.962 121.680 118.700 0.030 0.000 2.714 68 N HA 0.498 5.239 4.740 0.001 0.000 0.298 68 N C -0.405 175.114 175.510 0.015 0.000 1.298 68 N CA 0.509 53.573 53.050 0.023 0.000 1.007 68 N CB 0.067 38.569 38.487 0.027 0.000 1.318 68 N HN 0.798 nan 8.380 nan 0.000 0.516 69 G N -0.636 108.172 108.800 0.012 0.000 2.320 69 G HA2 0.052 4.012 3.960 0.001 0.000 0.296 69 G HA3 0.052 4.012 3.960 0.001 0.000 0.296 69 G C -1.995 172.910 174.900 0.007 0.000 1.306 69 G CA -0.871 44.233 45.100 0.008 0.000 0.836 69 G HN 0.151 nan 8.290 nan 0.000 0.517 70 D N 0.559 120.962 120.400 0.005 0.000 2.312 70 D HA 0.425 5.066 4.640 0.001 0.000 0.252 70 D C -0.930 175.372 176.300 0.003 0.000 1.150 70 D CA -2.068 51.934 54.000 0.004 0.000 0.870 70 D CB 1.984 42.785 40.800 0.002 0.000 1.153 70 D HN -0.013 nan 8.370 nan 0.000 0.457 71 P HA -0.110 nan 4.420 nan 0.000 0.223 71 P C 0.622 177.923 177.300 0.002 0.000 1.144 71 P CA 0.849 63.951 63.100 0.004 0.000 0.783 71 P CB 0.404 32.107 31.700 0.005 0.000 0.771 72 E N -0.147 120.053 120.200 0.001 0.000 2.435 72 E HA -0.030 4.320 4.350 0.001 0.000 0.195 72 E C 1.416 178.016 176.600 -0.000 0.000 1.029 72 E CA 0.697 57.097 56.400 -0.000 0.000 0.865 72 E CB 0.056 29.755 29.700 -0.001 0.000 0.833 72 E HN 0.467 nan 8.360 nan 0.000 0.510 73 K N -0.030 120.370 120.400 0.000 0.000 2.399 73 K HA 0.247 4.568 4.320 0.001 0.000 0.196 73 K C 0.795 177.395 176.600 -0.001 0.000 1.117 73 K CA -0.065 56.222 56.287 -0.000 0.000 0.965 73 K CB 1.000 33.501 32.500 0.000 0.000 0.983 73 K HN -0.024 nan 8.250 nan 0.000 0.531 74 I N 3.218 123.788 120.570 -0.000 0.000 2.471 74 I HA -0.027 4.143 4.170 0.001 0.000 0.286 74 I C 0.739 176.854 176.117 -0.003 0.000 1.079 74 I CA -0.111 61.188 61.300 -0.002 0.000 1.398 74 I CB 0.951 38.950 38.000 -0.001 0.000 1.403 74 I HN 0.131 nan 8.210 nan 0.000 0.530 75 T N 2.431 116.982 114.554 -0.006 0.000 2.944 75 T HA 0.528 4.878 4.350 0.001 0.000 0.284 75 T C 1.046 175.740 174.700 -0.011 0.000 1.010 75 T CA -0.331 61.765 62.100 -0.007 0.000 1.025 75 T CB 1.878 70.741 68.868 -0.007 0.000 1.079 75 T HN 0.598 nan 8.240 nan 0.000 0.516 76 A N 1.231 124.044 122.820 -0.013 0.000 1.933 76 A HA 0.164 4.485 4.320 0.001 0.000 0.218 76 A C 2.415 179.986 177.584 -0.022 0.000 1.175 76 A CA 1.846 53.872 52.037 -0.019 0.000 0.628 76 A CB -1.698 17.288 19.000 -0.022 0.000 0.814 76 A HN 1.127 nan 8.150 nan 0.000 0.444 77 G N 0.013 108.801 108.800 -0.019 0.000 2.446 77 G HA2 -0.295 3.665 3.960 0.001 0.000 0.217 77 G HA3 -0.295 3.665 3.960 0.001 0.000 0.217 77 G C 1.165 176.053 174.900 -0.020 0.000 1.168 77 G CA 1.233 46.321 45.100 -0.020 0.000 0.771 77 G HN 0.457 nan 8.290 nan 0.000 0.551 78 D N 0.690 121.080 120.400 -0.017 0.000 2.126 78 D HA -0.153 4.487 4.640 0.001 0.000 0.190 78 D C 2.519 178.805 176.300 -0.023 0.000 1.001 78 D CA 1.021 55.010 54.000 -0.017 0.000 0.841 78 D CB -0.168 40.624 40.800 -0.013 0.000 0.949 78 D HN 0.206 nan 8.370 nan 0.000 0.446 79 I N 0.907 121.463 120.570 -0.024 0.000 2.193 79 I HA -0.169 4.002 4.170 0.001 0.000 0.240 79 I C 2.489 178.584 176.117 -0.037 0.000 1.084 79 I CA 0.544 61.826 61.300 -0.030 0.000 1.365 79 I CB -1.063 36.920 38.000 -0.028 0.000 1.064 79 I HN 0.020 nan 8.210 nan 0.000 0.410 80 I N 0.873 121.421 120.570 -0.037 0.000 2.179 80 I HA -0.231 3.940 4.170 0.001 0.000 0.242 80 I C 2.597 178.688 176.117 -0.042 0.000 1.088 80 I CA 1.396 62.670 61.300 -0.043 0.000 1.357 80 I CB -1.065 36.909 38.000 -0.044 0.000 1.051 80 I HN 0.299 nan 8.210 nan 0.000 0.409 81 R N -0.166 120.313 120.500 -0.035 0.000 2.189 81 R HA -0.053 4.287 4.340 0.001 0.000 0.218 81 R C 2.091 178.371 176.300 -0.034 0.000 1.074 81 R CA 1.185 57.265 56.100 -0.033 0.000 0.991 81 R CB -0.386 29.899 30.300 -0.026 0.000 0.883 81 R HN 0.367 nan 8.270 nan 0.000 0.457 82 T N 1.232 115.764 114.554 -0.035 0.000 2.821 82 T HA -0.009 4.341 4.350 0.001 0.000 0.267 82 T C 1.792 176.463 174.700 -0.047 0.000 1.046 82 T CA 0.913 62.990 62.100 -0.038 0.000 1.139 82 T CB 0.092 68.938 68.868 -0.038 0.000 0.871 82 T HN 0.152 nan 8.240 nan 0.000 0.454 83 L N -0.391 120.799 121.223 -0.054 0.000 2.470 83 L HA 0.227 4.567 4.340 0.001 0.000 0.219 83 L C 0.878 177.710 176.870 -0.063 0.000 1.071 83 L CA 0.360 55.160 54.840 -0.067 0.000 0.850 83 L CB 0.227 42.239 42.059 -0.078 0.000 1.040 83 L HN 0.099 nan 8.230 nan 0.000 0.475 84 E N 0.628 120.794 120.200 -0.057 0.000 2.248 84 E HA 0.304 4.655 4.350 0.001 0.000 0.272 84 E C -0.010 176.563 176.600 -0.045 0.000 1.008 84 E CA -0.191 56.176 56.400 -0.054 0.000 0.856 84 E CB 1.569 31.235 29.700 -0.057 0.000 1.120 84 E HN 0.081 nan 8.360 nan 0.000 0.397 85 G N 1.945 110.719 108.800 -0.042 0.000 2.712 85 G HA2 0.165 4.126 3.960 0.001 0.000 0.258 85 G HA3 0.165 4.126 3.960 0.001 0.000 0.258 85 G C -2.195 172.684 174.900 -0.034 0.000 1.241 85 G CA -0.797 44.282 45.100 -0.035 0.000 0.923 85 G HN 0.278 nan 8.290 nan 0.000 0.548 86 P HA 0.084 nan 4.420 nan 0.000 0.261 86 P C -0.392 176.888 177.300 -0.033 0.000 1.183 86 P CA 0.468 63.551 63.100 -0.028 0.000 0.761 86 P CB 0.372 32.058 31.700 -0.023 0.000 0.785 87 I N 3.461 124.011 120.570 -0.034 0.000 2.321 87 I HA 0.151 4.322 4.170 0.001 0.000 0.291 87 I C -0.019 176.075 176.117 -0.038 0.000 0.998 87 I CA -0.825 60.452 61.300 -0.039 0.000 1.227 87 I CB 1.356 39.331 38.000 -0.042 0.000 1.368 87 I HN 0.003 nan 8.210 nan 0.000 0.466 88 V N 7.230 127.117 119.914 -0.044 0.000 2.432 88 V HA 0.045 4.165 4.120 0.001 0.000 0.271 88 V C 0.815 176.871 176.094 -0.064 0.000 1.046 88 V CA -0.286 61.982 62.300 -0.054 0.000 0.945 88 V CB 1.427 33.214 31.823 -0.060 0.000 0.992 88 V HN 0.633 nan 8.190 nan 0.000 0.471 89 L N 6.447 127.631 121.223 -0.065 0.000 2.095 89 L HA 0.301 4.642 4.340 0.001 0.000 0.204 89 L C 0.546 177.337 176.870 -0.132 0.000 1.080 89 L CA 1.788 56.586 54.840 -0.071 0.000 0.759 89 L CB 0.450 42.485 42.059 -0.040 0.000 0.914 89 L HN 0.474 nan 8.230 nan 0.000 0.439 90 V N -0.493 119.308 119.914 -0.189 0.000 3.000 90 V HA 0.340 4.460 4.120 0.001 0.000 0.300 90 V C -1.316 174.579 176.094 -0.331 0.000 1.251 90 V CA -0.809 61.277 62.300 -0.357 0.000 0.972 90 V CB 2.042 33.496 31.823 -0.615 0.000 1.065 90 V HN 0.297 nan 8.190 nan 0.000 0.431 91 E N 3.090 123.086 120.200 -0.340 0.000 2.179 91 E HA 0.641 4.991 4.350 0.001 0.000 0.275 91 E C -0.558 175.879 176.600 -0.272 0.000 0.945 91 E CA -0.241 56.020 56.400 -0.231 0.000 0.792 91 E CB 1.963 31.581 29.700 -0.138 0.000 1.125 91 E HN 0.766 nan 8.360 nan 0.000 0.397 95 D N 0.980 121.407 120.400 0.044 0.000 2.355 95 D HA 0.091 4.731 4.640 0.001 0.000 0.218 95 D C 0.593 176.919 176.300 0.043 0.000 1.004 95 D CA 0.443 54.465 54.000 0.038 0.000 0.880 95 D CB -0.163 40.657 40.800 0.033 0.000 0.911 95 D HN 0.636 nan 8.370 nan 0.000 0.528 96 E N 0.394 120.633 120.200 0.064 0.000 2.415 96 E HA 0.151 4.502 4.350 0.001 0.000 0.262 96 E C -0.090 176.533 176.600 0.038 0.000 1.038 96 E CA 0.280 56.721 56.400 0.067 0.000 0.921 96 E CB 0.791 30.570 29.700 0.133 0.000 0.950 96 E HN 0.272 nan 8.360 nan 0.000 0.438 97 E N 0.059 120.264 120.200 0.009 0.000 2.285 97 E HA 0.342 4.692 4.350 0.001 0.000 0.254 97 E C 0.568 177.151 176.600 -0.028 0.000 1.011 97 E CA -0.369 56.028 56.400 -0.007 0.000 0.873 97 E CB 1.015 30.707 29.700 -0.013 0.000 1.229 97 E HN 0.546 nan 8.360 nan 0.000 0.422 98 A N 0.789 123.593 122.820 -0.027 0.000 1.940 98 A HA -0.235 4.086 4.320 0.001 0.000 0.219 98 A C 2.107 179.645 177.584 -0.076 0.000 1.176 98 A CA 2.288 54.303 52.037 -0.037 0.000 0.631 98 A CB -1.057 17.929 19.000 -0.025 0.000 0.814 98 A HN 0.609 nan 8.150 nan 0.000 0.446 99 A N -0.754 122.016 122.820 -0.084 0.000 1.908 99 A HA -0.238 4.082 4.320 0.001 0.000 0.218 99 A C 2.120 179.583 177.584 -0.202 0.000 1.181 99 A CA 1.850 53.818 52.037 -0.115 0.000 0.627 99 A CB -0.561 18.385 19.000 -0.091 0.000 0.818 99 A HN 0.658 nan 8.150 nan 0.000 0.445 100 Q N -0.823 118.834 119.800 -0.238 0.000 2.079 100 Q HA -0.071 4.269 4.340 0.001 0.000 0.200 100 Q C 2.303 177.893 176.000 -0.684 0.000 0.974 100 Q CA 1.272 56.797 55.803 -0.463 0.000 0.840 100 Q CB -0.162 28.386 28.738 -0.316 0.000 0.898 100 Q HN 0.581 nan 8.270 nan 0.000 0.430 101 R N 0.480 120.785 120.500 -0.324 0.000 2.127 101 R HA -0.187 4.153 4.340 0.001 0.000 0.238 101 R C 2.084 178.299 176.300 -0.142 0.000 1.134 101 R CA 1.365 57.368 56.100 -0.161 0.000 0.975 101 R CB -0.100 30.207 30.300 0.013 0.000 0.865 101 R HN 0.242 nan 8.270 nan 0.000 0.447 102 E N 1.160 121.259 120.200 -0.168 0.000 2.110 102 E HA -0.181 4.170 4.350 0.001 0.000 0.193 102 E C 1.744 178.268 176.600 -0.127 0.000 0.988 102 E CA 0.804 57.139 56.400 -0.107 0.000 0.804 102 E CB -0.153 29.489 29.700 -0.097 0.000 0.745 102 E HN 0.149 nan 8.360 nan 0.000 0.458 103 L N -0.509 120.543 121.223 -0.286 0.000 2.093 103 L HA -0.024 4.316 4.340 0.001 0.000 0.208 103 L C 1.844 178.712 176.870 -0.004 0.000 1.085 103 L CA 1.771 56.462 54.840 -0.248 0.000 0.755 103 L CB -0.588 41.171 42.059 -0.500 0.000 0.904 103 L HN 0.330 nan 8.230 nan 0.000 0.435 104 W N -0.981 120.324 121.300 0.009 0.000 2.409 104 W HA -0.136 4.525 4.660 0.000 0.000 0.299 104 W C 2.337 178.860 176.519 0.007 0.000 1.203 104 W CA 0.611 57.961 57.345 0.009 0.000 1.298 104 W CB -0.718 28.747 29.460 0.008 0.000 1.127 104 W HN 0.005 nan 8.180 nan 0.000 0.528 105 T N 0.607 115.282 114.554 0.201 0.000 2.665 105 T HA -0.173 4.177 4.350 0.001 0.000 0.268 105 T C 1.118 175.871 174.700 0.087 0.000 1.035 105 T CA 1.021 63.188 62.100 0.112 0.000 1.151 105 T CB -0.324 68.580 68.868 0.061 0.000 0.862 105 T HN 0.017 nan 8.240 nan 0.000 0.438 109 N N 1.943 120.671 118.700 0.046 0.000 2.104 109 N HA -0.090 4.651 4.740 0.001 0.000 0.190 109 N C 1.599 177.125 175.510 0.028 0.000 1.024 109 N CA 2.061 55.130 53.050 0.032 0.000 0.853 109 N CB -0.308 38.197 38.487 0.031 0.000 1.008 109 N HN 0.420 nan 8.380 nan 0.000 0.424 110 A N 0.426 123.266 122.820 0.034 0.000 1.873 110 A HA -0.049 4.271 4.320 0.001 0.000 0.215 110 A C 2.496 180.094 177.584 0.022 0.000 1.186 110 A CA 1.319 53.373 52.037 0.030 0.000 0.616 110 A CB -0.703 18.320 19.000 0.038 0.000 0.823 110 A HN 0.112 nan 8.150 nan 0.000 0.442 111 V N -0.008 119.919 119.914 0.022 0.000 2.379 111 V HA -0.192 3.928 4.120 0.001 0.000 0.245 111 V C 2.618 178.713 176.094 0.002 0.000 1.044 111 V CA 2.065 64.371 62.300 0.010 0.000 1.036 111 V CB -0.805 31.023 31.823 0.007 0.000 0.664 111 V HN 0.693 nan 8.190 nan 0.000 0.453 112 R N 0.348 120.852 120.500 0.006 0.000 2.105 112 R HA -0.213 4.128 4.340 0.001 0.000 0.239 112 R C 1.920 178.221 176.300 0.001 0.000 1.135 112 R CA 2.191 58.292 56.100 0.002 0.000 0.967 112 R CB -0.351 29.953 30.300 0.007 0.000 0.861 112 R HN 0.479 nan 8.270 nan 0.000 0.442 113 D N -0.215 120.189 120.400 0.006 0.000 2.144 113 D HA -0.111 4.529 4.640 0.001 0.000 0.200 113 D C 1.939 178.241 176.300 0.002 0.000 0.978 113 D CA 1.094 55.097 54.000 0.005 0.000 0.833 113 D CB -0.119 40.687 40.800 0.009 0.000 0.961 113 D HN 0.102 nan 8.370 nan 0.000 0.470 114 V N 1.073 120.988 119.914 0.001 0.000 2.295 114 V HA -0.218 3.903 4.120 0.001 0.000 0.246 114 V C 2.646 178.734 176.094 -0.010 0.000 1.049 114 V CA 1.144 63.442 62.300 -0.004 0.000 1.024 114 V CB -0.424 31.395 31.823 -0.007 0.000 0.648 114 V HN 0.219 nan 8.190 nan 0.000 0.447 115 L N -0.238 120.978 121.223 -0.013 0.000 2.046 115 L HA -0.192 4.148 4.340 0.001 0.000 0.208 115 L C 2.197 179.060 176.870 -0.012 0.000 1.077 115 L CA 1.618 56.448 54.840 -0.017 0.000 0.747 115 L CB -0.566 41.482 42.059 -0.019 0.000 0.896 115 L HN 0.372 nan 8.230 nan 0.000 0.432 116 D N -0.953 119.443 120.400 -0.007 0.000 2.323 116 D HA -0.095 4.545 4.640 0.001 0.000 0.209 116 D C 1.785 178.083 176.300 -0.003 0.000 0.973 116 D CA 0.811 54.808 54.000 -0.005 0.000 0.874 116 D CB 0.232 41.031 40.800 -0.003 0.000 0.930 116 D HN 0.423 nan 8.370 nan 0.000 0.521 117 Q N -0.715 119.083 119.800 -0.002 0.000 2.189 117 Q HA 0.144 4.485 4.340 0.001 0.000 0.223 117 Q C -0.228 175.772 176.000 -0.001 0.000 0.828 117 Q CA 0.156 55.959 55.803 -0.000 0.000 0.967 117 Q CB 1.324 30.063 28.738 0.002 0.000 1.139 117 Q HN -0.055 nan 8.270 nan 0.000 0.497 118 T N 1.889 116.441 114.554 -0.003 0.000 2.767 118 T HA 0.300 4.650 4.350 0.001 0.000 0.288 118 T C 0.195 174.893 174.700 -0.002 0.000 0.963 118 T CA -0.369 61.730 62.100 -0.002 0.000 1.019 118 T CB 1.197 70.062 68.868 -0.005 0.000 0.923 118 T HN 0.187 nan 8.240 nan 0.000 0.468 119 T N 0.923 115.477 114.554 -0.000 0.000 2.936 119 T HA 0.505 4.855 4.350 0.001 0.000 0.282 119 T C 1.624 176.325 174.700 0.003 0.000 1.003 119 T CA -1.063 61.037 62.100 0.000 0.000 1.005 119 T CB 0.712 69.580 68.868 0.000 0.000 1.097 119 T HN 0.365 nan 8.240 nan 0.000 0.532 120 L N 0.606 121.831 121.223 0.003 0.000 2.079 120 L HA -0.128 4.212 4.340 0.001 0.000 0.210 120 L C 3.055 179.931 176.870 0.009 0.000 1.081 120 L CA 1.341 56.185 54.840 0.007 0.000 0.752 120 L CB -0.807 41.256 42.059 0.006 0.000 0.896 120 L HN 0.753 nan 8.230 nan 0.000 0.433 121 S N -0.375 115.328 115.700 0.004 0.000 2.368 121 S HA -0.186 4.285 4.470 0.001 0.000 0.225 121 S C 1.527 176.125 174.600 -0.003 0.000 1.030 121 S CA 1.358 59.558 58.200 -0.001 0.000 0.999 121 S CB -0.315 62.883 63.200 -0.004 0.000 0.844 121 S HN 0.451 nan 8.310 nan 0.000 0.459 122 D N 1.608 122.008 120.400 0.001 0.000 2.123 122 D HA -0.078 4.562 4.640 0.001 0.000 0.196 122 D C 1.885 178.195 176.300 0.018 0.000 0.992 122 D CA 0.894 54.897 54.000 0.004 0.000 0.833 122 D CB -0.367 40.438 40.800 0.007 0.000 0.954 122 D HN 0.324 nan 8.370 nan 0.000 0.455 123 L N 0.110 121.350 121.223 0.028 0.000 2.044 123 L HA -0.083 4.257 4.340 0.001 0.000 0.205 123 L C 2.600 179.530 176.870 0.099 0.000 1.075 123 L CA 0.517 55.393 54.840 0.060 0.000 0.747 123 L CB -0.390 41.695 42.059 0.043 0.000 0.903 123 L HN 0.027 nan 8.230 nan 0.000 0.435 124 L N -0.131 121.128 121.223 0.060 0.000 2.127 124 L HA -0.234 4.106 4.340 0.001 0.000 0.211 124 L C 2.563 179.396 176.870 -0.062 0.000 1.089 124 L CA 1.392 56.269 54.840 0.061 0.000 0.757 124 L CB -0.455 41.619 42.059 0.025 0.000 0.899 124 L HN 0.249 nan 8.230 nan 0.000 0.434 125 K N -0.620 119.708 120.400 -0.120 0.000 2.155 125 K HA -0.115 4.206 4.320 0.001 0.000 0.203 125 K C 0.234 176.526 176.600 -0.514 0.000 1.052 125 K CA 0.749 56.873 56.287 -0.272 0.000 0.948 125 K CB -0.352 32.070 32.500 -0.129 0.000 0.728 125 K HN 0.491 nan 8.250 nan 0.000 0.448 126 H N -0.039 119.041 119.070 0.017 0.000 2.284 126 H HA -0.148 4.408 4.556 0.001 0.000 0.322 126 H C 0.336 175.680 175.328 0.027 0.000 0.973 126 H CA 0.545 56.606 56.048 0.023 0.000 1.076 126 H CB -2.420 27.359 29.762 0.029 0.000 1.596 126 H HN 0.188 nan 8.280 nan 0.000 0.361 127 S N -1.277 114.457 115.700 0.057 0.000 2.556 127 S HA 0.125 4.596 4.470 0.001 0.000 0.216 127 S C 0.518 175.160 174.600 0.070 0.000 0.970 127 S CA 0.063 58.291 58.200 0.046 0.000 0.912 127 S CB 0.488 63.686 63.200 -0.004 0.000 0.790 127 S HN 0.573 nan 8.310 nan 0.000 0.504 128 T N 3.369 117.974 114.554 0.085 0.000 2.856 128 T HA 0.303 4.653 4.350 0.001 0.000 0.292 128 T C -0.765 173.991 174.700 0.092 0.000 0.980 128 T CA -0.407 61.739 62.100 0.078 0.000 1.091 128 T CB 0.788 69.700 68.868 0.074 0.000 0.936 128 T HN 0.165 nan 8.240 nan 0.000 0.503 129 D N 2.026 122.472 120.400 0.077 0.000 2.434 129 D HA 0.091 4.731 4.640 0.001 0.000 0.252 129 D C 1.376 177.731 176.300 0.092 0.000 1.185 129 D CA 0.177 54.222 54.000 0.074 0.000 0.886 129 D CB 0.818 41.650 40.800 0.053 0.000 1.148 129 D HN 0.545 nan 8.370 nan 0.000 0.483 130 S N 2.794 118.556 115.700 0.103 0.000 2.402 130 S HA -0.207 4.264 4.470 0.001 0.000 0.229 130 S C 0.859 175.502 174.600 0.072 0.000 1.021 130 S CA 0.881 59.171 58.200 0.150 0.000 0.974 130 S CB -0.312 62.983 63.200 0.158 0.000 0.800 130 S HN 0.680 nan 8.310 nan 0.000 0.484 131 E N -0.965 119.250 120.200 0.025 0.000 3.673 131 E HA -0.175 4.175 4.350 0.001 0.000 0.309 131 E C -1.031 175.531 176.600 -0.064 0.000 0.819 131 E CA 0.613 57.009 56.400 -0.006 0.000 1.111 131 E CB -1.947 27.764 29.700 0.017 0.000 1.561 131 E HN 0.411 nan 8.360 nan 0.000 0.450 132 L N 2.049 123.196 121.223 -0.126 0.000 2.454 132 L HA 0.057 4.397 4.340 0.001 0.000 0.284 132 L C 1.922 178.721 176.870 -0.119 0.000 1.139 132 L CA 1.405 56.131 54.840 -0.190 0.000 0.911 132 L CB 0.401 42.268 42.059 -0.319 0.000 1.262 132 L HN 0.217 nan 8.230 nan 0.000 0.453 133 T N -1.082 113.421 114.554 -0.085 0.000 2.803 133 T HA -0.077 4.273 4.350 0.001 0.000 0.269 133 T C 0.455 175.100 174.700 -0.091 0.000 1.052 133 T CA 1.265 63.325 62.100 -0.067 0.000 1.136 133 T CB -0.209 68.630 68.868 -0.047 0.000 0.864 133 T HN 0.672 nan 8.240 nan 0.000 0.467 134 D N -1.306 119.017 120.400 -0.128 0.000 2.792 134 D HA 0.421 5.061 4.640 0.001 0.000 0.335 134 D C 0.440 176.582 176.300 -0.264 0.000 1.353 134 D CA -0.177 53.715 54.000 -0.180 0.000 0.839 134 D CB 0.852 41.573 40.800 -0.131 0.000 1.396 134 D HN 0.590 nan 8.370 nan 0.000 0.479 135 G N -0.993 107.570 108.800 -0.396 0.000 2.692 135 G HA2 -0.111 3.850 3.960 0.001 0.000 0.248 135 G HA3 -0.111 3.850 3.960 0.001 0.000 0.248 135 G C -1.330 173.195 174.900 -0.625 0.000 1.340 135 G CA 0.348 45.145 45.100 -0.506 0.000 0.896 135 G HN 0.587 nan 8.290 nan 0.000 0.570 139 Y N 3.832 124.184 120.300 0.086 0.000 2.299 139 Y HA 0.626 5.176 4.550 0.000 0.000 0.326 139 Y C 0.919 176.870 175.900 0.085 0.000 1.164 139 Y CA -1.114 57.029 58.100 0.071 0.000 1.234 139 Y CB 0.786 39.260 38.460 0.022 0.000 1.219 139 Y HN 0.498 nan 8.280 nan 0.000 0.497 140 I N 0.000 120.715 120.570 0.241 0.000 2.984 140 I HA 0.000 4.170 4.170 0.001 0.000 0.288 140 I CA 0.000 61.400 61.300 0.167 0.000 1.566 140 I CB 0.000 38.081 38.000 0.136 0.000 1.214 140 I HN 0.000 nan 8.210 nan 0.000 0.494