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 1xjw_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTHDNKLQVE AIKRGTVIDH IPAQIGFKLL SLFKLTETDQ RITIGLNLPS DATA SEQUENCE GEMGRKDLIK IENTFLSEDQ VDQLALYAPQ ATVNRIDNYE VVGKSRPSLP DATA SEQUENCE ERIDNVLVCP NSNCISHAEP VSSSFAVRKR ANDIALKCKY CEKEFSHNVV DATA SEQUENCE LAN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.223 176.300 -0.128 0.000 1.140 1 M CA 0.000 55.266 55.300 -0.056 0.000 0.988 1 M CB 0.000 32.569 32.600 -0.052 0.000 1.302 2 T N 0.681 115.183 114.554 -0.086 0.000 2.276 2 T HA -0.140 4.210 4.350 -0.000 0.000 0.218 2 T C 0.550 174.995 174.700 -0.424 0.000 1.547 2 T CA 2.312 64.351 62.100 -0.101 0.000 1.225 2 T CB -0.251 68.671 68.868 0.090 0.000 0.864 2 T HN 0.581 nan 8.240 nan 0.000 0.391 3 H N -1.002 118.078 119.070 0.017 0.000 3.234 3 H HA 0.611 5.167 4.556 -0.000 0.000 0.280 3 H C -1.434 173.903 175.328 0.015 0.000 1.601 3 H CA -0.735 55.324 56.048 0.018 0.000 1.198 3 H CB 0.882 30.657 29.762 0.022 0.000 1.840 3 H HN 0.445 nan 8.280 nan 0.000 0.681 4 D N -0.419 120.085 120.400 0.174 0.000 2.819 4 D HA 0.404 5.044 4.640 -0.000 0.000 0.232 4 D C -1.305 175.037 176.300 0.069 0.000 1.160 4 D CA -0.530 53.523 54.000 0.088 0.000 0.858 4 D CB 1.371 42.206 40.800 0.060 0.000 1.610 4 D HN 0.655 nan 8.370 nan 0.000 0.481 5 N N 3.012 121.740 118.700 0.046 0.000 4.753 5 N HA -0.015 4.725 4.740 -0.000 0.000 0.129 5 N C -1.609 173.915 175.510 0.024 0.000 1.263 5 N CA -0.576 52.493 53.050 0.030 0.000 1.368 5 N CB -0.204 38.298 38.487 0.025 0.000 1.642 5 N HN 0.473 nan 8.380 nan 0.000 0.860 6 K N 0.653 121.065 120.400 0.020 0.000 6.865 6 K HA -0.154 4.166 4.320 -0.000 0.000 0.761 6 K C -0.524 176.087 176.600 0.019 0.000 2.274 6 K CA 0.192 56.489 56.287 0.016 0.000 1.700 6 K CB -0.568 31.940 32.500 0.013 0.000 1.937 6 K HN 0.492 nan 8.250 nan 0.000 0.307 7 L N 2.841 124.074 121.223 0.017 0.000 2.479 7 L HA 0.389 4.729 4.340 -0.000 0.000 0.270 7 L C -0.066 176.814 176.870 0.017 0.000 1.236 7 L CA 0.862 55.713 54.840 0.018 0.000 0.823 7 L CB 0.440 42.508 42.059 0.014 0.000 1.098 7 L HN 0.703 nan 8.230 nan 0.000 0.500 8 Q N 2.184 121.995 119.800 0.018 0.000 2.774 8 Q HA 0.226 4.566 4.340 -0.000 0.000 0.232 8 Q C -1.758 174.254 176.000 0.020 0.000 0.985 8 Q CA -0.718 55.095 55.803 0.017 0.000 1.058 8 Q CB -0.188 28.561 28.738 0.018 0.000 1.789 8 Q HN 0.352 nan 8.270 nan 0.000 0.487 9 V N 2.085 122.010 119.914 0.018 0.000 2.655 9 V HA 0.505 4.625 4.120 -0.000 0.000 0.300 9 V C 0.195 176.304 176.094 0.025 0.000 1.044 9 V CA 0.409 62.722 62.300 0.021 0.000 1.095 9 V CB 0.633 32.467 31.823 0.019 0.000 0.952 9 V HN 0.903 nan 8.190 nan 0.000 0.485 10 E N 2.578 122.797 120.200 0.031 0.000 2.611 10 E HA 0.574 4.924 4.350 -0.000 0.000 0.385 10 E C -0.889 175.736 176.600 0.042 0.000 1.045 10 E CA 0.313 56.732 56.400 0.032 0.000 0.712 10 E CB 0.561 30.279 29.700 0.030 0.000 1.519 10 E HN 1.085 nan 8.360 nan 0.000 0.389 11 A N 3.060 125.913 122.820 0.055 0.000 2.547 11 A HA 0.831 5.151 4.320 -0.000 0.000 0.297 11 A C -1.005 176.635 177.584 0.093 0.000 1.056 11 A CA -0.767 51.321 52.037 0.084 0.000 0.688 11 A CB 0.748 19.821 19.000 0.121 0.000 1.282 11 A HN 0.495 nan 8.150 nan 0.000 0.400 12 I N -0.664 119.930 120.570 0.040 0.000 2.892 12 I HA 0.575 4.745 4.170 -0.000 0.000 0.306 12 I C 0.689 176.603 176.117 -0.340 0.000 1.078 12 I CA -0.983 60.275 61.300 -0.070 0.000 1.032 12 I CB 2.062 40.006 38.000 -0.094 0.000 1.229 12 I HN 0.816 nan 8.210 nan 0.000 0.435 13 K N 3.149 123.202 120.400 -0.579 0.000 1.978 13 K HA 0.096 4.416 4.320 -0.000 0.000 0.221 13 K C 0.395 176.665 176.600 -0.551 0.000 1.036 13 K CA 1.037 56.696 56.287 -1.048 0.000 0.996 13 K CB 0.169 32.292 32.500 -0.628 0.000 0.755 13 K HN 0.692 nan 8.250 nan 0.000 0.445 14 R N -1.123 119.175 120.500 -0.335 0.000 2.828 14 R HA 0.555 4.895 4.340 -0.000 0.000 0.264 14 R C -0.334 175.788 176.300 -0.296 0.000 1.022 14 R CA -0.386 55.572 56.100 -0.236 0.000 1.021 14 R CB 1.883 32.083 30.300 -0.167 0.000 1.163 14 R HN 0.707 nan 8.270 nan 0.000 0.494 15 G N -0.132 108.437 108.800 -0.385 0.000 2.325 15 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.285 15 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.285 15 G C -1.285 173.473 174.900 -0.236 0.000 1.303 15 G CA -0.924 43.909 45.100 -0.445 0.000 0.970 15 G HN 0.495 nan 8.290 nan 0.000 0.490 16 T N -0.573 113.886 114.554 -0.158 0.000 2.908 16 T HA 0.656 5.006 4.350 -0.000 0.000 0.290 16 T C -0.668 174.008 174.700 -0.040 0.000 1.034 16 T CA -0.410 61.666 62.100 -0.041 0.000 1.010 16 T CB 2.065 70.929 68.868 -0.007 0.000 1.068 16 T HN 1.146 nan 8.240 nan 0.000 0.481 17 V N 3.316 123.219 119.914 -0.018 0.000 2.454 17 V HA 0.303 4.423 4.120 -0.000 0.000 0.267 17 V C -0.655 175.425 176.094 -0.023 0.000 0.993 17 V CA -0.798 61.487 62.300 -0.024 0.000 0.836 17 V CB 0.450 32.258 31.823 -0.026 0.000 1.055 17 V HN 0.747 nan 8.190 nan 0.000 0.452 18 I N 3.398 123.958 120.570 -0.017 0.000 2.587 18 I HA 0.282 4.452 4.170 -0.000 0.000 0.284 18 I C 0.261 176.359 176.117 -0.030 0.000 1.134 18 I CA 0.745 62.039 61.300 -0.011 0.000 1.410 18 I CB 0.136 38.138 38.000 0.004 0.000 1.392 18 I HN 0.560 nan 8.210 nan 0.000 0.545 19 D N 4.432 124.796 120.400 -0.060 0.000 2.457 19 D HA 0.431 5.071 4.640 -0.000 0.000 0.240 19 D C -0.134 176.095 176.300 -0.119 0.000 1.041 19 D CA -0.234 53.663 54.000 -0.173 0.000 0.861 19 D CB 0.701 41.301 40.800 -0.333 0.000 1.394 19 D HN 0.529 nan 8.370 nan 0.000 0.473 20 H N 1.083 120.179 119.070 0.044 0.000 2.999 20 H HA -0.138 4.418 4.556 -0.000 0.000 0.262 20 H C -0.257 175.099 175.328 0.046 0.000 1.240 20 H CA 0.325 56.397 56.048 0.041 0.000 1.115 20 H CB -2.100 27.686 29.762 0.039 0.000 1.274 20 H HN 0.456 nan 8.280 nan 0.000 0.358 21 I N 2.442 123.093 120.570 0.136 0.000 2.598 21 I HA 0.047 4.217 4.170 -0.000 0.000 0.284 21 I C -1.528 174.655 176.117 0.111 0.000 1.140 21 I CA -1.196 60.175 61.300 0.117 0.000 1.420 21 I CB 0.618 38.675 38.000 0.096 0.000 1.387 21 I HN -0.145 nan 8.210 nan 0.000 0.553 22 P HA 0.013 nan 4.420 nan 0.000 0.271 22 P C -0.475 176.875 177.300 0.084 0.000 1.233 22 P CA -0.247 62.906 63.100 0.089 0.000 0.789 22 P CB 0.500 32.251 31.700 0.086 0.000 0.951 23 A N 1.903 124.763 122.820 0.067 0.000 2.507 23 A HA 0.105 4.425 4.320 -0.000 0.000 0.235 23 A C 0.904 178.531 177.584 0.071 0.000 1.070 23 A CA 0.459 52.532 52.037 0.059 0.000 0.768 23 A CB -0.864 18.161 19.000 0.041 0.000 1.011 23 A HN 0.575 nan 8.150 nan 0.000 0.502 24 Q N -0.557 119.284 119.800 0.068 0.000 2.461 24 Q HA -0.193 4.147 4.340 -0.000 0.000 0.264 24 Q C 0.021 176.096 176.000 0.126 0.000 1.085 24 Q CA 1.800 57.654 55.803 0.084 0.000 1.006 24 Q CB -1.434 27.342 28.738 0.063 0.000 1.437 24 Q HN 0.668 nan 8.270 nan 0.000 0.514 25 I N -3.261 117.386 120.570 0.129 0.000 3.812 25 I HA 0.209 4.379 4.170 -0.000 0.000 0.292 25 I C 2.080 178.273 176.117 0.126 0.000 1.206 25 I CA 1.114 62.498 61.300 0.141 0.000 1.370 25 I CB -1.274 36.815 38.000 0.148 0.000 1.328 25 I HN 0.284 nan 8.210 nan 0.000 0.453 26 G N 1.095 109.971 108.800 0.126 0.000 2.475 26 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.220 26 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.220 26 G C 1.633 176.618 174.900 0.141 0.000 1.125 26 G CA 0.704 45.874 45.100 0.116 0.000 0.755 26 G HN 0.267 nan 8.290 nan 0.000 0.565 27 F N 1.393 121.346 119.950 0.004 0.000 2.128 27 F HA 0.142 4.669 4.527 -0.000 0.000 0.295 27 F C 2.658 178.435 175.800 -0.037 0.000 1.100 27 F CA 1.339 59.333 58.000 -0.011 0.000 1.260 27 F CB -0.179 38.817 39.000 -0.008 0.000 1.009 27 F HN 0.054 nan 8.300 nan 0.000 0.476 28 K N 0.294 120.686 120.400 -0.012 0.000 2.009 28 K HA -0.174 4.146 4.320 -0.000 0.000 0.210 28 K C 2.094 178.517 176.600 -0.295 0.000 1.049 28 K CA 2.020 58.203 56.287 -0.174 0.000 0.929 28 K CB -0.655 31.806 32.500 -0.066 0.000 0.714 28 K HN 0.308 nan 8.250 nan 0.000 0.440 29 L N 1.092 122.210 121.223 -0.176 0.000 2.127 29 L HA -0.202 4.138 4.340 -0.000 0.000 0.211 29 L C 2.391 179.219 176.870 -0.071 0.000 1.089 29 L CA 1.023 55.807 54.840 -0.093 0.000 0.757 29 L CB -0.593 41.521 42.059 0.090 0.000 0.899 29 L HN 0.211 nan 8.230 nan 0.000 0.434 30 L N -0.457 120.693 121.223 -0.121 0.000 2.093 30 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 30 L C 2.856 179.598 176.870 -0.214 0.000 1.085 30 L CA 1.555 56.317 54.840 -0.130 0.000 0.755 30 L CB -0.415 41.559 42.059 -0.143 0.000 0.904 30 L HN 0.416 nan 8.230 nan 0.000 0.435 31 S N -0.370 115.118 115.700 -0.354 0.000 2.341 31 S HA -0.096 4.374 4.470 -0.000 0.000 0.216 31 S C 1.858 176.269 174.600 -0.314 0.000 1.034 31 S CA 0.284 58.272 58.200 -0.353 0.000 0.964 31 S CB -0.716 62.209 63.200 -0.457 0.000 0.882 31 S HN 0.073 nan 8.310 nan 0.000 0.469 32 L N 1.222 122.178 121.223 -0.445 0.000 1.941 32 L HA -0.039 4.301 4.340 -0.000 0.000 0.224 32 L C 2.089 178.661 176.870 -0.497 0.000 1.081 32 L CA 1.831 56.315 54.840 -0.594 0.000 0.784 32 L CB -1.323 40.092 42.059 -1.072 0.000 0.894 32 L HN 0.319 nan 8.230 nan 0.000 0.436 33 F N 0.179 120.046 119.950 -0.137 0.000 2.772 33 F HA 0.035 4.562 4.527 -0.000 0.000 0.302 33 F C 1.061 176.817 175.800 -0.074 0.000 1.225 33 F CA -0.267 57.680 58.000 -0.089 0.000 1.429 33 F CB -1.516 37.435 39.000 -0.082 0.000 1.104 33 F HN 0.066 nan 8.300 nan 0.000 0.550 34 K N 0.179 120.576 120.400 -0.004 0.000 3.100 34 K HA -0.240 4.080 4.320 -0.000 0.000 0.261 34 K C 0.616 177.224 176.600 0.014 0.000 0.920 34 K CA 0.220 56.498 56.287 -0.016 0.000 0.683 34 K CB -1.805 30.690 32.500 -0.008 0.000 1.349 34 K HN 0.458 nan 8.250 nan 0.000 0.473 35 L N -0.501 120.740 121.223 0.030 0.000 2.675 35 L HA -0.079 4.261 4.340 -0.000 0.000 0.238 35 L C 2.114 178.983 176.870 -0.002 0.000 1.155 35 L CA 0.977 55.833 54.840 0.027 0.000 0.881 35 L CB -0.201 41.886 42.059 0.047 0.000 1.008 35 L HN 0.337 nan 8.230 nan 0.000 0.443 36 T N -1.629 112.915 114.554 -0.017 0.000 2.969 36 T HA 0.062 4.412 4.350 -0.000 0.000 0.250 36 T C 0.851 175.541 174.700 -0.017 0.000 1.021 36 T CA -0.153 61.936 62.100 -0.020 0.000 1.003 36 T CB 0.185 69.034 68.868 -0.031 0.000 1.040 36 T HN 0.266 nan 8.240 nan 0.000 0.492 37 E N 2.538 122.728 120.200 -0.017 0.000 2.053 37 E HA 0.230 4.580 4.350 -0.000 0.000 0.297 37 E C -0.359 176.235 176.600 -0.009 0.000 1.173 37 E CA -0.053 56.339 56.400 -0.013 0.000 1.219 37 E CB 0.135 29.828 29.700 -0.012 0.000 1.103 37 E HN 0.176 nan 8.360 nan 0.000 0.476 38 T N -0.102 114.445 114.554 -0.012 0.000 2.802 38 T HA 0.071 4.421 4.350 -0.000 0.000 0.311 38 T C -0.352 174.339 174.700 -0.015 0.000 1.405 38 T CA -0.728 61.364 62.100 -0.014 0.000 1.016 38 T CB 1.545 70.401 68.868 -0.019 0.000 1.352 38 T HN 0.073 nan 8.240 nan 0.000 0.498 39 D N 0.979 121.369 120.400 -0.017 0.000 2.348 39 D HA 0.043 4.683 4.640 -0.000 0.000 0.211 39 D C 0.534 176.821 176.300 -0.022 0.000 0.998 39 D CA 0.408 54.398 54.000 -0.016 0.000 0.873 39 D CB 0.430 41.221 40.800 -0.014 0.000 0.925 39 D HN 0.384 nan 8.370 nan 0.000 0.524 40 Q N 0.851 120.633 119.800 -0.031 0.000 2.421 40 Q HA 0.093 4.433 4.340 -0.000 0.000 0.255 40 Q C 0.441 176.419 176.000 -0.036 0.000 1.013 40 Q CA 0.084 55.862 55.803 -0.042 0.000 0.895 40 Q CB 0.813 29.515 28.738 -0.060 0.000 1.271 40 Q HN 0.098 nan 8.270 nan 0.000 0.460 41 R N 1.814 122.290 120.500 -0.040 0.000 2.370 41 R HA 0.307 4.647 4.340 -0.000 0.000 0.309 41 R C -0.514 175.765 176.300 -0.034 0.000 1.059 41 R CA 0.125 56.206 56.100 -0.031 0.000 0.981 41 R CB 0.042 30.323 30.300 -0.031 0.000 0.972 41 R HN 0.505 nan 8.270 nan 0.000 0.437 42 I N 3.115 123.673 120.570 -0.021 0.000 2.646 42 I HA 0.307 4.477 4.170 -0.000 0.000 0.299 42 I C -0.342 175.772 176.117 -0.005 0.000 1.036 42 I CA -0.904 60.386 61.300 -0.016 0.000 1.074 42 I CB 2.542 40.536 38.000 -0.010 0.000 1.258 42 I HN 0.667 nan 8.210 nan 0.000 0.430 43 T N 2.503 117.055 114.554 -0.002 0.000 3.077 43 T HA 0.564 4.914 4.350 -0.000 0.000 0.359 43 T C -0.668 174.040 174.700 0.012 0.000 1.108 43 T CA -0.526 61.577 62.100 0.006 0.000 1.170 43 T CB 0.009 68.879 68.868 0.003 0.000 1.045 43 T HN 0.171 nan 8.240 nan 0.000 0.505 44 I N 2.668 123.251 120.570 0.022 0.000 2.416 44 I HA 0.561 4.731 4.170 -0.000 0.000 0.288 44 I C 1.056 177.190 176.117 0.029 0.000 1.051 44 I CA 0.017 61.336 61.300 0.032 0.000 1.375 44 I CB 0.969 39.001 38.000 0.053 0.000 1.407 44 I HN 0.823 nan 8.210 nan 0.000 0.516 45 G N 7.161 115.977 108.800 0.027 0.000 2.437 45 G HA2 0.684 4.644 3.960 -0.000 0.000 0.315 45 G HA3 0.684 4.644 3.960 -0.000 0.000 0.315 45 G C -0.779 174.137 174.900 0.027 0.000 1.210 45 G CA -0.521 44.593 45.100 0.022 0.000 0.943 45 G HN 0.434 nan 8.290 nan 0.000 0.471 46 L N 2.080 123.316 121.223 0.023 0.000 2.325 46 L HA 0.367 4.707 4.340 -0.000 0.000 0.278 46 L C 0.780 177.659 176.870 0.015 0.000 1.023 46 L CA -0.768 54.086 54.840 0.024 0.000 0.811 46 L CB 1.775 43.844 42.059 0.017 0.000 1.249 46 L HN 0.733 nan 8.230 nan 0.000 0.431 47 N N -0.302 118.409 118.700 0.019 0.000 2.946 47 N HA -0.240 4.500 4.740 -0.000 0.000 0.223 47 N C 0.106 175.621 175.510 0.008 0.000 0.850 47 N CA 1.358 54.416 53.050 0.013 0.000 1.057 47 N CB -1.453 37.036 38.487 0.004 0.000 1.020 47 N HN 0.630 nan 8.380 nan 0.000 0.616 48 L N -0.177 121.050 121.223 0.006 0.000 2.667 48 L HA 0.181 4.521 4.340 -0.000 0.000 0.278 48 L C -1.734 175.129 176.870 -0.012 0.000 1.217 48 L CA -1.002 53.834 54.840 -0.006 0.000 0.935 48 L CB -0.384 41.671 42.059 -0.005 0.000 1.193 48 L HN -0.021 nan 8.230 nan 0.000 0.493 49 P HA 0.012 nan 4.420 nan 0.000 0.269 49 P C -0.343 176.920 177.300 -0.062 0.000 1.217 49 P CA -0.209 62.870 63.100 -0.034 0.000 0.783 49 P CB 0.976 32.654 31.700 -0.038 0.000 0.898 50 S N 0.298 115.975 115.700 -0.038 0.000 2.645 50 S HA 0.412 4.882 4.470 -0.000 0.000 0.168 50 S C 0.573 175.165 174.600 -0.013 0.000 0.988 50 S CA 0.029 58.209 58.200 -0.033 0.000 1.132 50 S CB -0.125 63.113 63.200 0.063 0.000 1.691 50 S HN 0.991 nan 8.310 nan 0.000 0.457 51 G N 3.011 111.798 108.800 -0.022 0.000 2.660 51 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.321 51 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.321 51 G C 0.683 175.574 174.900 -0.015 0.000 1.246 51 G CA 1.253 46.346 45.100 -0.011 0.000 1.000 51 G HN 0.551 nan 8.290 nan 0.000 0.550 52 E N -0.423 119.764 120.200 -0.021 0.000 2.097 52 E HA -0.068 4.282 4.350 -0.000 0.000 0.196 52 E C 2.127 178.707 176.600 -0.033 0.000 1.000 52 E CA 1.672 58.056 56.400 -0.028 0.000 0.804 52 E CB -0.120 29.557 29.700 -0.039 0.000 0.740 52 E HN 0.408 nan 8.360 nan 0.000 0.454 53 M N 1.672 121.243 119.600 -0.048 0.000 3.759 53 M HA 0.213 4.693 4.480 -0.000 0.000 0.190 53 M C 1.049 177.350 176.300 0.001 0.000 1.478 53 M CA -0.121 55.158 55.300 -0.034 0.000 1.691 53 M CB -0.603 31.958 32.600 -0.064 0.000 1.113 53 M HN 0.169 nan 8.290 nan 0.000 0.542 54 G N 1.286 110.083 108.800 -0.004 0.000 2.875 54 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.227 54 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.227 54 G C 1.019 175.922 174.900 0.006 0.000 1.259 54 G CA 0.549 45.648 45.100 -0.001 0.000 0.780 54 G HN 0.591 nan 8.290 nan 0.000 0.685 55 R N 1.104 121.612 120.500 0.013 0.000 3.785 55 R HA 0.282 4.622 4.340 -0.000 0.000 0.255 55 R C 0.183 176.504 176.300 0.034 0.000 1.485 55 R CA -0.413 55.698 56.100 0.018 0.000 1.555 55 R CB -0.072 30.237 30.300 0.014 0.000 1.362 55 R HN 0.460 nan 8.270 nan 0.000 0.702 56 K N -0.104 120.325 120.400 0.049 0.000 2.136 56 K HA 0.217 4.537 4.320 -0.000 0.000 0.237 56 K C -0.452 176.187 176.600 0.065 0.000 1.048 56 K CA -0.364 55.971 56.287 0.080 0.000 0.880 56 K CB 0.653 33.242 32.500 0.148 0.000 1.105 56 K HN -0.039 nan 8.250 nan 0.000 0.507 57 D N -0.708 119.737 120.400 0.074 0.000 2.527 57 D HA 0.508 5.148 4.640 -0.000 0.000 0.233 57 D C -1.625 174.702 176.300 0.045 0.000 1.063 57 D CA -0.564 53.471 54.000 0.059 0.000 0.880 57 D CB 1.705 42.547 40.800 0.070 0.000 1.457 57 D HN 0.385 nan 8.370 nan 0.000 0.475 58 L N 2.643 123.886 121.223 0.032 0.000 2.445 58 L HA 0.582 4.922 4.340 -0.000 0.000 0.262 58 L C -1.801 175.080 176.870 0.019 0.000 0.974 58 L CA -0.506 54.342 54.840 0.013 0.000 0.822 58 L CB 1.836 43.894 42.059 -0.001 0.000 1.339 58 L HN 0.297 nan 8.230 nan 0.000 0.409 59 I N 3.786 124.362 120.570 0.010 0.000 2.569 59 I HA 0.416 4.586 4.170 -0.000 0.000 0.290 59 I C -0.953 175.161 176.117 -0.006 0.000 1.088 59 I CA -0.675 60.632 61.300 0.011 0.000 1.047 59 I CB 2.103 40.114 38.000 0.019 0.000 1.237 59 I HN 0.624 nan 8.210 nan 0.000 0.421 60 K N 7.180 127.573 120.400 -0.011 0.000 2.535 60 K HA 0.633 4.953 4.320 -0.000 0.000 0.253 60 K C -0.984 175.593 176.600 -0.037 0.000 0.953 60 K CA -0.433 55.838 56.287 -0.026 0.000 0.863 60 K CB 2.430 34.916 32.500 -0.024 0.000 1.111 60 K HN 0.454 nan 8.250 nan 0.000 0.431 61 I N 1.809 122.346 120.570 -0.055 0.000 2.339 61 I HA 0.223 4.393 4.170 -0.000 0.000 0.290 61 I C 0.219 176.266 176.117 -0.115 0.000 0.994 61 I CA -0.705 60.552 61.300 -0.071 0.000 1.191 61 I CB 1.315 39.275 38.000 -0.065 0.000 1.343 61 I HN 0.552 nan 8.210 nan 0.000 0.458 62 E N 5.353 125.484 120.200 -0.114 0.000 2.313 62 E HA 0.142 4.492 4.350 -0.000 0.000 0.276 62 E C 0.064 176.547 176.600 -0.196 0.000 1.031 62 E CA -0.072 56.237 56.400 -0.152 0.000 0.857 62 E CB 0.539 30.171 29.700 -0.113 0.000 1.040 62 E HN 0.681 nan 8.360 nan 0.000 0.408 63 N N 0.860 119.387 118.700 -0.289 0.000 2.955 63 N HA -0.166 4.574 4.740 -0.000 0.000 0.230 63 N C -0.991 174.261 175.510 -0.429 0.000 0.891 63 N CA 1.688 54.534 53.050 -0.340 0.000 1.002 63 N CB -1.135 37.239 38.487 -0.187 0.000 1.063 63 N HN 0.387 nan 8.380 nan 0.000 0.601 64 T N 0.728 115.058 114.554 -0.372 0.000 2.806 64 T HA 0.537 4.887 4.350 -0.000 0.000 0.290 64 T C -0.329 174.168 174.700 -0.339 0.000 0.966 64 T CA -0.066 61.872 62.100 -0.270 0.000 1.060 64 T CB 0.585 69.374 68.868 -0.133 0.000 0.927 64 T HN 0.028 nan 8.240 nan 0.000 0.485 65 F N 2.557 122.488 119.950 -0.032 0.000 2.493 65 F HA 0.504 5.031 4.527 -0.000 0.000 0.329 65 F C 0.363 176.141 175.800 -0.038 0.000 1.126 65 F CA -1.328 56.652 58.000 -0.034 0.000 0.937 65 F CB 0.886 39.867 39.000 -0.031 0.000 1.146 65 F HN 0.326 nan 8.300 nan 0.000 0.442 66 L N 1.568 122.894 121.223 0.170 0.000 2.682 66 L HA 0.619 4.958 4.340 -0.000 0.000 0.209 66 L C 0.273 177.166 176.870 0.037 0.000 1.195 66 L CA -0.548 54.325 54.840 0.055 0.000 0.869 66 L CB 0.823 42.883 42.059 0.001 0.000 1.599 66 L HN 0.699 nan 8.230 nan 0.000 0.518 67 S N -2.491 113.203 115.700 -0.009 0.000 2.579 67 S HA 0.281 4.751 4.470 -0.000 0.000 0.272 67 S C -0.001 174.579 174.600 -0.033 0.000 1.141 67 S CA -0.844 57.344 58.200 -0.021 0.000 0.843 67 S CB 1.778 64.968 63.200 -0.017 0.000 1.122 67 S HN 0.514 nan 8.310 nan 0.000 0.468 68 E N 1.110 121.291 120.200 -0.030 0.000 2.233 68 E HA -0.164 4.186 4.350 -0.000 0.000 0.199 68 E C 0.703 177.285 176.600 -0.030 0.000 1.004 68 E CA 2.078 58.461 56.400 -0.028 0.000 0.819 68 E CB -0.314 29.372 29.700 -0.024 0.000 0.738 68 E HN 0.702 nan 8.360 nan 0.000 0.478 69 D N 0.225 120.607 120.400 -0.029 0.000 2.075 69 D HA -0.142 4.498 4.640 -0.000 0.000 0.196 69 D C 1.939 178.206 176.300 -0.055 0.000 0.985 69 D CA 1.157 55.141 54.000 -0.027 0.000 0.834 69 D CB -0.234 40.556 40.800 -0.016 0.000 0.987 69 D HN 0.188 nan 8.370 nan 0.000 0.452 70 Q N 0.324 120.076 119.800 -0.081 0.000 1.993 70 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 70 Q C 2.454 178.327 176.000 -0.213 0.000 0.984 70 Q CA 1.131 56.834 55.803 -0.167 0.000 0.837 70 Q CB -0.397 28.251 28.738 -0.150 0.000 0.902 70 Q HN 0.147 nan 8.270 nan 0.000 0.423 71 V N 1.708 121.541 119.914 -0.134 0.000 2.278 71 V HA -0.318 3.802 4.120 -0.000 0.000 0.251 71 V C 1.627 177.666 176.094 -0.091 0.000 1.062 71 V CA 2.348 64.583 62.300 -0.108 0.000 1.038 71 V CB -0.694 31.098 31.823 -0.053 0.000 0.646 71 V HN 0.352 nan 8.190 nan 0.000 0.447 72 D N -0.755 119.608 120.400 -0.063 0.000 2.149 72 D HA -0.184 4.456 4.640 -0.000 0.000 0.198 72 D C 2.345 178.634 176.300 -0.019 0.000 0.990 72 D CA 1.062 55.045 54.000 -0.029 0.000 0.839 72 D CB -0.188 40.603 40.800 -0.015 0.000 0.948 72 D HN 0.498 nan 8.370 nan 0.000 0.460 73 Q N -0.520 119.244 119.800 -0.061 0.000 2.443 73 Q HA -0.085 4.255 4.340 -0.000 0.000 0.213 73 Q C 1.829 177.869 176.000 0.067 0.000 0.982 73 Q CA 0.429 56.230 55.803 -0.003 0.000 0.894 73 Q CB 0.076 28.767 28.738 -0.078 0.000 0.947 73 Q HN 0.426 nan 8.270 nan 0.000 0.480 74 L N -0.730 120.472 121.223 -0.036 0.000 2.341 74 L HA 0.016 4.356 4.340 -0.000 0.000 0.214 74 L C 2.186 179.161 176.870 0.174 0.000 1.115 74 L CA 0.251 55.146 54.840 0.091 0.000 0.820 74 L CB -0.324 41.728 42.059 -0.011 0.000 0.944 74 L HN 0.103 nan 8.230 nan 0.000 0.452 75 A N -0.094 122.784 122.820 0.097 0.000 2.234 75 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 75 A C 2.170 179.788 177.584 0.058 0.000 1.167 75 A CA 1.126 53.203 52.037 0.066 0.000 0.698 75 A CB -0.475 18.541 19.000 0.027 0.000 0.779 75 A HN 0.432 nan 8.150 nan 0.000 0.475 76 L N -2.744 118.569 121.223 0.150 0.000 2.446 76 L HA 0.073 4.413 4.340 -0.000 0.000 0.219 76 L C 1.668 178.470 176.870 -0.113 0.000 1.116 76 L CA 0.729 55.584 54.840 0.027 0.000 0.844 76 L CB 0.126 42.279 42.059 0.156 0.000 0.970 76 L HN 0.534 nan 8.230 nan 0.000 0.457 77 Y N -1.786 118.576 120.300 0.104 0.000 2.784 77 Y HA 0.409 4.959 4.550 0.000 0.000 0.267 77 Y C 1.005 176.960 175.900 0.091 0.000 1.117 77 Y CA -0.072 58.097 58.100 0.116 0.000 1.231 77 Y CB 0.241 38.783 38.460 0.137 0.000 1.441 77 Y HN -0.106 nan 8.280 nan 0.000 0.469 78 A N 2.026 125.003 122.820 0.262 0.000 2.938 78 A HA 0.398 4.718 4.320 -0.000 0.000 0.344 78 A C -2.045 175.607 177.584 0.114 0.000 1.142 78 A CA -1.252 50.883 52.037 0.163 0.000 0.841 78 A CB 0.036 19.132 19.000 0.160 0.000 1.083 78 A HN 0.049 nan 8.150 nan 0.000 0.479 79 P HA -0.236 nan 4.420 nan 0.000 0.215 79 P C 1.242 178.568 177.300 0.044 0.000 1.157 79 P CA 1.443 64.570 63.100 0.045 0.000 0.863 79 P CB 0.223 31.931 31.700 0.013 0.000 0.787 80 Q N 0.994 120.822 119.800 0.047 0.000 2.172 80 Q HA 0.010 4.350 4.340 -0.000 0.000 0.200 80 Q C 1.187 177.232 176.000 0.076 0.000 0.964 80 Q CA 0.792 56.622 55.803 0.044 0.000 0.855 80 Q CB -1.907 26.847 28.738 0.026 0.000 0.918 80 Q HN 0.137 nan 8.270 nan 0.000 0.444 81 A N 1.384 124.266 122.820 0.103 0.000 2.639 81 A HA 0.149 4.469 4.320 -0.000 0.000 0.229 81 A C 0.177 177.831 177.584 0.117 0.000 1.062 81 A CA 1.113 53.233 52.037 0.139 0.000 0.761 81 A CB -0.141 18.927 19.000 0.113 0.000 0.988 81 A HN 0.405 nan 8.150 nan 0.000 0.510 82 T N 1.382 116.014 114.554 0.131 0.000 2.812 82 T HA 0.508 4.858 4.350 -0.000 0.000 0.282 82 T C -0.724 173.997 174.700 0.036 0.000 0.990 82 T CA -0.551 61.602 62.100 0.089 0.000 0.960 82 T CB 0.536 69.484 68.868 0.134 0.000 0.948 82 T HN 0.694 nan 8.240 nan 0.000 0.438 83 V N 6.696 126.625 119.914 0.026 0.000 2.383 83 V HA 0.402 4.522 4.120 -0.000 0.000 0.275 83 V C 0.320 176.425 176.094 0.017 0.000 1.036 83 V CA -0.746 61.562 62.300 0.013 0.000 0.889 83 V CB 0.806 32.634 31.823 0.008 0.000 0.985 83 V HN 0.889 nan 8.190 nan 0.000 0.459 84 N N 4.440 123.148 118.700 0.012 0.000 2.408 84 N HA 0.414 5.154 4.740 -0.000 0.000 0.280 84 N C -0.520 175.014 175.510 0.039 0.000 1.002 84 N CA -0.952 52.109 53.050 0.019 0.000 0.907 84 N CB 1.450 39.941 38.487 0.005 0.000 1.161 84 N HN 0.371 nan 8.380 nan 0.000 0.488 85 R N 2.521 123.054 120.500 0.055 0.000 2.248 85 R HA 0.269 4.609 4.340 -0.000 0.000 0.337 85 R C -0.824 175.534 176.300 0.097 0.000 1.106 85 R CA -0.569 55.594 56.100 0.105 0.000 0.959 85 R CB -0.268 30.079 30.300 0.078 0.000 1.075 85 R HN 0.520 nan 8.270 nan 0.000 0.480 86 I N 2.600 123.223 120.570 0.089 0.000 2.306 86 I HA 0.110 4.280 4.170 -0.000 0.000 0.288 86 I C 0.266 176.413 176.117 0.050 0.000 1.036 86 I CA -0.244 61.082 61.300 0.043 0.000 1.221 86 I CB 0.991 38.984 38.000 -0.012 0.000 1.385 86 I HN 0.203 nan 8.210 nan 0.000 0.472 87 D N 6.996 127.436 120.400 0.067 0.000 2.425 87 D HA 0.190 4.830 4.640 -0.000 0.000 0.240 87 D C 0.137 176.441 176.300 0.006 0.000 1.080 87 D CA -0.310 53.733 54.000 0.071 0.000 0.836 87 D CB 0.777 41.654 40.800 0.128 0.000 1.125 87 D HN 0.636 nan 8.370 nan 0.000 0.525 88 N N 4.712 123.356 118.700 -0.094 0.000 2.746 88 N HA -0.308 4.432 4.740 -0.000 0.000 0.250 88 N C -0.312 175.228 175.510 0.050 0.000 1.055 88 N CA 0.667 53.666 53.050 -0.083 0.000 0.699 88 N CB -0.888 37.648 38.487 0.081 0.000 0.919 88 N HN 0.589 nan 8.380 nan 0.000 0.548 89 Y N -3.705 116.603 120.300 0.013 0.000 3.300 89 Y HA -0.384 4.166 4.550 -0.000 0.000 0.453 89 Y C 0.812 176.718 175.900 0.010 0.000 1.180 89 Y CA 1.890 59.994 58.100 0.007 0.000 2.522 89 Y CB -1.452 37.010 38.460 0.003 0.000 0.854 89 Y HN 0.563 nan 8.280 nan 0.000 0.511 90 E N 1.636 121.923 120.200 0.144 0.000 2.316 90 E HA 0.375 4.725 4.350 -0.000 0.000 0.275 90 E C -0.255 176.379 176.600 0.057 0.000 1.029 90 E CA -0.012 56.441 56.400 0.090 0.000 0.871 90 E CB 1.242 30.990 29.700 0.079 0.000 1.022 90 E HN 0.138 nan 8.360 nan 0.000 0.418 91 V N 7.492 127.433 119.914 0.045 0.000 2.157 91 V HA 0.002 4.122 4.120 -0.000 0.000 0.241 91 V C 1.098 177.211 176.094 0.032 0.000 1.349 91 V CA 0.622 62.943 62.300 0.035 0.000 1.319 91 V CB -0.385 31.453 31.823 0.026 0.000 1.421 91 V HN 0.701 nan 8.190 nan 0.000 0.501 92 V N 3.830 123.766 119.914 0.036 0.000 2.720 92 V HA 0.293 4.413 4.120 -0.000 0.000 0.256 92 V C 1.036 177.137 176.094 0.012 0.000 1.082 92 V CA 1.449 63.764 62.300 0.024 0.000 1.101 92 V CB -1.211 30.626 31.823 0.023 0.000 0.693 92 V HN 0.830 nan 8.190 nan 0.000 0.479 93 G N -0.749 108.062 108.800 0.018 0.000 2.690 93 G HA2 0.633 4.593 3.960 -0.000 0.000 0.291 93 G HA3 0.633 4.593 3.960 -0.000 0.000 0.291 93 G C -1.421 173.489 174.900 0.017 0.000 1.403 93 G CA -0.795 44.310 45.100 0.008 0.000 0.864 93 G HN 0.277 nan 8.290 nan 0.000 0.480 94 K N 0.422 120.829 120.400 0.012 0.000 2.729 94 K HA 0.462 4.782 4.320 -0.000 0.000 0.269 94 K C -0.348 176.261 176.600 0.016 0.000 1.065 94 K CA -0.450 55.848 56.287 0.018 0.000 1.000 94 K CB 1.048 33.561 32.500 0.022 0.000 1.283 94 K HN 0.807 nan 8.250 nan 0.000 0.491 95 S N 2.886 118.595 115.700 0.015 0.000 2.776 95 S HA 0.662 5.132 4.470 -0.000 0.000 0.306 95 S C -0.544 174.068 174.600 0.020 0.000 1.114 95 S CA -0.909 57.298 58.200 0.012 0.000 0.973 95 S CB 1.858 65.060 63.200 0.003 0.000 1.250 95 S HN 0.647 nan 8.310 nan 0.000 0.549 96 R N 0.933 121.442 120.500 0.016 0.000 2.508 96 R HA 0.394 4.734 4.340 -0.000 0.000 0.283 96 R C -3.075 173.234 176.300 0.015 0.000 1.120 96 R CA -1.657 54.457 56.100 0.024 0.000 0.958 96 R CB 1.736 32.053 30.300 0.029 0.000 1.215 96 R HN 0.595 nan 8.270 nan 0.000 0.427 97 P HA -0.038 nan 4.420 nan 0.000 0.258 97 P C -0.862 176.445 177.300 0.010 0.000 1.187 97 P CA 0.346 63.451 63.100 0.009 0.000 0.767 97 P CB 0.786 32.497 31.700 0.018 0.000 0.770 98 S N 3.613 119.315 115.700 0.004 0.000 2.651 98 S HA 0.398 4.868 4.470 -0.000 0.000 0.291 98 S C 0.042 174.644 174.600 0.003 0.000 1.141 98 S CA -1.161 57.040 58.200 0.002 0.000 1.027 98 S CB 1.034 64.234 63.200 -0.000 0.000 1.043 98 S HN 0.306 nan 8.310 nan 0.000 0.530 99 L N 3.690 124.912 121.223 -0.001 0.000 2.534 99 L HA 0.314 4.654 4.340 -0.000 0.000 0.271 99 L C -1.907 174.968 176.870 0.008 0.000 1.178 99 L CA -1.175 53.664 54.840 -0.000 0.000 0.907 99 L CB -0.343 41.709 42.059 -0.011 0.000 1.164 99 L HN 0.570 nan 8.230 nan 0.000 0.482 100 P HA 0.162 nan 4.420 nan 0.000 0.278 100 P C -0.475 176.844 177.300 0.031 0.000 1.258 100 P CA -0.429 62.686 63.100 0.025 0.000 0.811 100 P CB 0.653 32.375 31.700 0.037 0.000 1.063 101 E N 0.864 121.082 120.200 0.029 0.000 2.442 101 E HA 0.033 4.383 4.350 -0.000 0.000 0.195 101 E C 0.179 176.809 176.600 0.049 0.000 1.030 101 E CA 0.008 56.427 56.400 0.031 0.000 0.869 101 E CB -0.043 29.667 29.700 0.017 0.000 0.857 101 E HN 0.445 nan 8.360 nan 0.000 0.505 102 R N 0.680 121.218 120.500 0.064 0.000 2.563 102 R HA 0.409 4.749 4.340 -0.000 0.000 0.262 102 R C -1.326 175.046 176.300 0.121 0.000 1.128 102 R CA -0.721 55.434 56.100 0.092 0.000 0.969 102 R CB 0.861 31.194 30.300 0.055 0.000 1.251 102 R HN -0.106 nan 8.270 nan 0.000 0.442 103 I N 2.403 123.085 120.570 0.186 0.000 2.359 103 I HA 0.388 4.558 4.170 -0.000 0.000 0.294 103 I C -0.443 175.816 176.117 0.236 0.000 0.987 103 I CA -0.377 61.052 61.300 0.215 0.000 1.225 103 I CB 1.580 39.728 38.000 0.247 0.000 1.366 103 I HN 0.644 nan 8.210 nan 0.000 0.466 104 D N 4.455 124.967 120.400 0.187 0.000 2.457 104 D HA 0.337 4.977 4.640 -0.000 0.000 0.240 104 D C 0.499 176.895 176.300 0.160 0.000 1.041 104 D CA -0.366 53.730 54.000 0.160 0.000 0.861 104 D CB 1.585 42.446 40.800 0.101 0.000 1.394 104 D HN 0.472 nan 8.370 nan 0.000 0.473 105 N N -0.837 117.952 118.700 0.148 0.000 2.932 105 N HA -0.229 4.511 4.740 -0.000 0.000 0.227 105 N C 1.084 176.665 175.510 0.119 0.000 0.854 105 N CA 1.466 54.590 53.050 0.123 0.000 1.064 105 N CB -0.826 37.718 38.487 0.095 0.000 1.029 105 N HN 0.233 nan 8.380 nan 0.000 0.619 106 V N 0.278 120.276 119.914 0.140 0.000 2.283 106 V HA 0.053 4.173 4.120 -0.000 0.000 0.239 106 V C 1.401 177.536 176.094 0.069 0.000 1.035 106 V CA 1.364 63.711 62.300 0.079 0.000 1.018 106 V CB -0.311 31.558 31.823 0.077 0.000 0.658 106 V HN 0.197 nan 8.190 nan 0.000 0.459 107 L N -0.113 121.180 121.223 0.118 0.000 2.479 107 L HA 0.438 4.778 4.340 -0.000 0.000 0.249 107 L C -0.504 176.482 176.870 0.193 0.000 1.178 107 L CA -0.284 54.593 54.840 0.063 0.000 0.811 107 L CB 0.519 42.479 42.059 -0.164 0.000 1.187 107 L HN -0.033 nan 8.230 nan 0.000 0.480 108 V N -0.167 119.827 119.914 0.134 0.000 2.531 108 V HA 0.134 4.254 4.120 -0.000 0.000 0.301 108 V C -0.231 176.035 176.094 0.286 0.000 1.034 108 V CA -0.784 61.659 62.300 0.238 0.000 0.865 108 V CB 1.818 33.739 31.823 0.165 0.000 0.995 108 V HN 0.923 nan 8.190 nan 0.000 0.424 109 C N 8.936 128.511 119.300 0.458 0.000 2.592 109 C HA 0.160 4.620 4.460 -0.000 0.000 0.408 109 C C 0.119 175.194 174.990 0.142 0.000 1.436 109 C CA -0.594 58.657 59.018 0.388 0.000 1.595 109 C CB 0.201 28.082 27.740 0.234 0.000 2.487 109 C HN 0.842 nan 8.230 nan 0.000 0.610 110 P HA -0.119 nan 4.420 nan 0.000 0.222 110 P C 0.178 177.403 177.300 -0.126 0.000 1.147 110 P CA 0.915 63.822 63.100 -0.322 0.000 0.790 110 P CB -0.201 31.090 31.700 -0.681 0.000 0.780 111 N N 1.154 119.856 118.700 0.004 0.000 2.416 111 N HA -0.004 4.736 4.740 -0.000 0.000 0.265 111 N C 1.186 176.853 175.510 0.262 0.000 1.195 111 N CA 0.291 53.449 53.050 0.181 0.000 0.943 111 N CB 0.440 39.107 38.487 0.300 0.000 1.115 111 N HN -0.052 nan 8.380 nan 0.000 0.481 112 S N 2.903 118.675 115.700 0.120 0.000 2.423 112 S HA -0.138 4.332 4.470 -0.000 0.000 0.231 112 S C 1.248 175.943 174.600 0.159 0.000 1.014 112 S CA 0.720 58.944 58.200 0.039 0.000 0.965 112 S CB -0.259 62.912 63.200 -0.049 0.000 0.785 112 S HN 0.650 nan 8.310 nan 0.000 0.495 113 N N 0.644 119.430 118.700 0.143 0.000 2.362 113 N HA 0.124 4.864 4.740 -0.000 0.000 0.211 113 N C -0.366 175.219 175.510 0.124 0.000 1.170 113 N CA -0.193 52.927 53.050 0.116 0.000 0.828 113 N CB -0.311 38.224 38.487 0.080 0.000 1.034 113 N HN 0.525 nan 8.380 nan 0.000 0.475 114 C N 0.159 119.566 119.300 0.179 0.000 2.514 114 C HA 0.265 4.725 4.460 -0.000 0.000 0.392 114 C C 2.142 177.103 174.990 -0.048 0.000 1.294 114 C CA -0.883 58.164 59.018 0.049 0.000 1.957 114 C CB -1.086 26.637 27.740 -0.028 0.000 2.541 114 C HN 0.527 nan 8.230 nan 0.000 0.569 115 I N 4.885 125.399 120.570 -0.092 0.000 2.423 115 I HA -0.141 4.029 4.170 -0.000 0.000 0.254 115 I C 2.503 178.455 176.117 -0.276 0.000 1.151 115 I CA 2.395 63.600 61.300 -0.157 0.000 1.421 115 I CB -0.040 37.850 38.000 -0.184 0.000 1.079 115 I HN 0.900 nan 8.210 nan 0.000 0.431 116 S N -1.176 114.282 115.700 -0.404 0.000 2.440 116 S HA -0.251 4.219 4.470 -0.000 0.000 0.238 116 S C 1.849 176.262 174.600 -0.312 0.000 1.010 116 S CA 1.496 59.425 58.200 -0.451 0.000 0.972 116 S CB -1.097 61.877 63.200 -0.376 0.000 0.774 116 S HN 0.680 nan 8.310 nan 0.000 0.501 117 H N 0.852 119.884 119.070 -0.063 0.000 2.482 117 H HA 0.410 4.966 4.556 -0.000 0.000 0.286 117 H C 2.396 177.699 175.328 -0.042 0.000 1.017 117 H CA 0.892 56.919 56.048 -0.033 0.000 1.322 117 H CB -0.063 29.689 29.762 -0.016 0.000 1.426 117 H HN 0.573 nan 8.280 nan 0.000 0.546 118 A N 0.608 123.450 122.820 0.037 0.000 1.887 118 A HA 0.015 4.335 4.320 -0.000 0.000 0.212 118 A C 1.034 178.599 177.584 -0.031 0.000 1.198 118 A CA 0.287 52.327 52.037 0.005 0.000 0.628 118 A CB 0.311 19.309 19.000 -0.003 0.000 0.847 118 A HN 0.120 nan 8.150 nan 0.000 0.449 119 E N 0.493 120.646 120.200 -0.078 0.000 2.371 119 E HA 0.249 4.599 4.350 -0.000 0.000 0.257 119 E C -2.281 174.273 176.600 -0.076 0.000 1.134 119 E CA -1.973 54.376 56.400 -0.086 0.000 0.919 119 E CB -0.052 29.570 29.700 -0.131 0.000 1.025 119 E HN 0.215 nan 8.360 nan 0.000 0.438 120 P HA 0.073 nan 4.420 nan 0.000 0.220 120 P C -0.433 176.849 177.300 -0.031 0.000 1.806 120 P CA -0.000 63.081 63.100 -0.032 0.000 0.976 120 P CB -0.238 31.452 31.700 -0.018 0.000 1.952 121 V N -1.957 117.927 119.914 -0.051 0.000 3.074 121 V HA 0.664 4.784 4.120 -0.000 0.000 0.314 121 V C -0.043 176.066 176.094 0.025 0.000 1.117 121 V CA -1.037 61.254 62.300 -0.014 0.000 1.014 121 V CB 1.862 33.653 31.823 -0.053 0.000 1.057 121 V HN 0.063 nan 8.190 nan 0.000 0.438 122 S N 2.109 117.858 115.700 0.081 0.000 2.525 122 S HA 0.543 5.013 4.470 -0.000 0.000 0.278 122 S C 0.455 175.140 174.600 0.141 0.000 1.234 122 S CA -0.167 58.088 58.200 0.092 0.000 1.058 122 S CB 1.156 64.404 63.200 0.080 0.000 0.983 122 S HN 1.342 nan 8.310 nan 0.000 0.495 123 S N 2.143 117.919 115.700 0.126 0.000 2.587 123 S HA 0.531 5.001 4.470 -0.000 0.000 0.260 123 S C 0.120 174.750 174.600 0.051 0.000 1.353 123 S CA -0.570 57.698 58.200 0.113 0.000 0.995 123 S CB 0.761 64.084 63.200 0.206 0.000 0.912 123 S HN 0.714 nan 8.310 nan 0.000 0.568 124 S N 0.211 115.803 115.700 -0.179 0.000 2.583 124 S HA 0.576 5.046 4.470 -0.000 0.000 0.294 124 S C -2.057 172.286 174.600 -0.428 0.000 1.121 124 S CA -0.829 57.286 58.200 -0.142 0.000 0.910 124 S CB 0.062 63.168 63.200 -0.156 0.000 1.102 124 S HN 0.578 nan 8.310 nan 0.000 0.451 125 F N 2.351 122.327 119.950 0.044 0.000 2.556 125 F HA 0.768 5.295 4.527 -0.000 0.000 0.314 125 F C 0.476 176.297 175.800 0.035 0.000 1.106 125 F CA -0.635 57.398 58.000 0.055 0.000 0.911 125 F CB 2.041 41.105 39.000 0.106 0.000 1.190 125 F HN 0.738 nan 8.300 nan 0.000 0.448 126 A N 2.511 125.432 122.820 0.168 0.000 2.366 126 A HA 0.670 4.990 4.320 -0.000 0.000 0.272 126 A C -0.589 177.071 177.584 0.126 0.000 1.135 126 A CA -0.506 51.590 52.037 0.098 0.000 0.804 126 A CB 0.236 19.259 19.000 0.039 0.000 1.064 126 A HN 0.565 nan 8.150 nan 0.000 0.499 127 V N 3.139 123.111 119.914 0.095 0.000 2.567 127 V HA 0.633 4.753 4.120 -0.000 0.000 0.289 127 V C 0.503 176.622 176.094 0.042 0.000 1.049 127 V CA -0.455 61.891 62.300 0.076 0.000 0.969 127 V CB 1.182 33.041 31.823 0.060 0.000 0.995 127 V HN 0.967 nan 8.190 nan 0.000 0.471 128 R N 2.910 123.428 120.500 0.031 0.000 2.535 128 R HA 0.341 4.681 4.340 -0.000 0.000 0.274 128 R C -0.845 175.457 176.300 0.004 0.000 1.090 128 R CA -0.792 55.317 56.100 0.015 0.000 0.930 128 R CB 1.519 31.828 30.300 0.016 0.000 1.223 128 R HN 0.728 nan 8.270 nan 0.000 0.441 129 K N 4.797 125.193 120.400 -0.006 0.000 2.127 129 K HA 0.077 4.397 4.320 -0.000 0.000 0.261 129 K C 0.956 177.553 176.600 -0.004 0.000 1.129 129 K CA -0.098 56.181 56.287 -0.013 0.000 0.993 129 K CB 0.394 32.883 32.500 -0.018 0.000 1.410 129 K HN 0.567 nan 8.250 nan 0.000 0.380 130 R N 2.310 122.812 120.500 0.003 0.000 2.221 130 R HA -0.204 4.136 4.340 -0.000 0.000 0.215 130 R C 0.903 177.206 176.300 0.004 0.000 1.092 130 R CA 2.472 58.576 56.100 0.006 0.000 0.858 130 R CB -0.037 30.272 30.300 0.015 0.000 0.791 130 R HN 0.657 nan 8.270 nan 0.000 0.442 131 A N -1.241 121.584 122.820 0.008 0.000 1.758 131 A HA 0.155 4.474 4.320 -0.000 0.000 0.172 131 A C 1.442 179.030 177.584 0.008 0.000 1.924 131 A CA 0.239 52.280 52.037 0.006 0.000 1.449 131 A CB -0.282 18.722 19.000 0.007 0.000 1.075 131 A HN 0.459 nan 8.150 nan 0.000 0.777 132 N N 1.327 120.035 118.700 0.014 0.000 2.207 132 N HA 0.031 4.771 4.740 -0.000 0.000 0.182 132 N C 0.208 175.733 175.510 0.025 0.000 1.020 132 N CA 1.418 54.478 53.050 0.017 0.000 0.858 132 N CB 0.020 38.519 38.487 0.020 0.000 0.991 132 N HN 0.743 nan 8.380 nan 0.000 0.427 133 D N -0.254 120.171 120.400 0.042 0.000 2.621 133 D HA 0.266 4.906 4.640 -0.000 0.000 0.255 133 D C -0.423 175.905 176.300 0.046 0.000 1.122 133 D CA -0.678 53.367 54.000 0.076 0.000 1.096 133 D CB 1.135 42.033 40.800 0.163 0.000 1.282 133 D HN -0.110 nan 8.370 nan 0.000 0.619 134 I N 0.420 121.015 120.570 0.042 0.000 2.331 134 I HA 0.413 4.583 4.170 -0.000 0.000 0.292 134 I C 0.295 176.465 176.117 0.088 0.000 0.998 134 I CA -0.765 60.526 61.300 -0.014 0.000 1.267 134 I CB 1.401 39.284 38.000 -0.196 0.000 1.386 134 I HN 0.425 nan 8.210 nan 0.000 0.476 135 A N 7.973 130.828 122.820 0.059 0.000 2.309 135 A HA 0.746 5.066 4.320 -0.000 0.000 0.298 135 A C -0.570 177.069 177.584 0.092 0.000 1.165 135 A CA -0.435 51.645 52.037 0.072 0.000 0.821 135 A CB 0.568 19.588 19.000 0.033 0.000 1.102 135 A HN 0.705 nan 8.150 nan 0.000 0.500 136 L N 1.963 123.267 121.223 0.135 0.000 2.333 136 L HA 0.514 4.854 4.340 -0.000 0.000 0.280 136 L C 0.025 177.068 176.870 0.289 0.000 1.004 136 L CA -0.505 54.462 54.840 0.211 0.000 0.820 136 L CB 1.923 44.066 42.059 0.139 0.000 1.247 136 L HN 0.810 nan 8.230 nan 0.000 0.416 137 K N 2.904 123.482 120.400 0.297 0.000 2.394 137 K HA 0.318 4.638 4.320 -0.000 0.000 0.260 137 K C -0.791 175.917 176.600 0.179 0.000 0.967 137 K CA -0.515 55.878 56.287 0.177 0.000 0.855 137 K CB 1.605 34.127 32.500 0.036 0.000 1.101 137 K HN 0.643 nan 8.250 nan 0.000 0.433 138 C N 5.227 124.610 119.300 0.140 0.000 2.648 138 C HA 0.065 4.525 4.460 -0.000 0.000 0.419 138 C C 1.847 176.697 174.990 -0.233 0.000 1.352 138 C CA 0.012 58.885 59.018 -0.242 0.000 1.816 138 C CB -0.278 27.451 27.740 -0.018 0.000 2.598 138 C HN 1.130 nan 8.230 nan 0.000 0.598 139 K N 3.376 123.530 120.400 -0.409 0.000 2.097 139 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 139 K C 0.849 177.193 176.600 -0.427 0.000 1.049 139 K CA 2.026 58.054 56.287 -0.432 0.000 0.933 139 K CB -0.138 31.993 32.500 -0.616 0.000 0.717 139 K HN 0.875 nan 8.250 nan 0.000 0.442 140 Y N 0.609 120.823 120.300 -0.143 0.000 2.201 140 Y HA -0.161 4.389 4.550 -0.000 0.000 0.274 140 Y C 2.844 178.711 175.900 -0.056 0.000 1.085 140 Y CA 1.088 59.132 58.100 -0.094 0.000 1.079 140 Y CB -1.108 37.286 38.460 -0.110 0.000 1.017 140 Y HN 0.336 nan 8.280 nan 0.000 0.480 141 C N 0.252 119.641 119.300 0.149 0.000 2.422 141 C HA -0.032 4.428 4.460 -0.000 0.000 0.286 141 C C 1.100 176.124 174.990 0.058 0.000 1.412 141 C CA 0.508 59.588 59.018 0.103 0.000 1.786 141 C CB -1.508 26.315 27.740 0.138 0.000 1.835 141 C HN 0.736 nan 8.230 nan 0.000 0.533 142 E N -0.700 119.513 120.200 0.021 0.000 3.496 142 E HA -0.175 4.175 4.350 -0.000 0.000 0.300 142 E C -0.413 176.153 176.600 -0.056 0.000 0.877 142 E CA 0.818 57.203 56.400 -0.024 0.000 1.050 142 E CB -0.938 28.749 29.700 -0.023 0.000 1.532 142 E HN 0.727 nan 8.360 nan 0.000 0.447 143 K N 1.448 121.812 120.400 -0.060 0.000 2.118 143 K HA 0.257 4.577 4.320 -0.000 0.000 0.264 143 K C 0.452 176.691 176.600 -0.600 0.000 1.000 143 K CA 0.029 56.164 56.287 -0.254 0.000 0.929 143 K CB 0.918 33.338 32.500 -0.132 0.000 1.021 143 K HN 0.254 nan 8.250 nan 0.000 0.463 144 E N 1.352 121.098 120.200 -0.758 0.000 2.227 144 E HA 0.618 4.968 4.350 -0.000 0.000 0.268 144 E C -1.089 174.916 176.600 -0.993 0.000 0.907 144 E CA -0.783 55.192 56.400 -0.708 0.000 0.786 144 E CB 1.077 30.629 29.700 -0.247 0.000 1.191 144 E HN 0.252 nan 8.360 nan 0.000 0.411 145 F N 0.112 120.112 119.950 0.082 0.000 2.599 145 F HA 0.337 4.864 4.527 0.000 0.000 0.311 145 F C 0.094 175.906 175.800 0.021 0.000 1.076 145 F CA -1.301 56.724 58.000 0.042 0.000 0.937 145 F CB 1.982 41.002 39.000 0.033 0.000 1.282 145 F HN 0.542 nan 8.300 nan 0.000 0.460 146 S N -0.963 114.844 115.700 0.178 0.000 2.549 146 S HA -0.005 4.465 4.470 -0.000 0.000 0.286 146 S C 0.873 175.510 174.600 0.061 0.000 1.314 146 S CA 0.090 58.347 58.200 0.096 0.000 1.062 146 S CB 0.012 63.236 63.200 0.040 0.000 0.865 146 S HN 0.937 nan 8.310 nan 0.000 0.498 147 H N 2.453 121.520 119.070 -0.005 0.000 2.554 147 H HA -0.065 4.491 4.556 -0.000 0.000 0.290 147 H C 1.053 176.322 175.328 -0.099 0.000 1.058 147 H CA 1.946 57.955 56.048 -0.065 0.000 1.224 147 H CB -0.501 29.205 29.762 -0.093 0.000 1.359 147 H HN 0.677 nan 8.280 nan 0.000 0.589 148 N N -0.212 118.135 118.700 -0.589 0.000 2.368 148 N HA -0.060 4.680 4.740 -0.000 0.000 0.176 148 N C 1.829 177.193 175.510 -0.244 0.000 1.021 148 N CA 0.882 53.625 53.050 -0.513 0.000 0.888 148 N CB 0.083 38.346 38.487 -0.374 0.000 0.995 148 N HN 0.304 nan 8.380 nan 0.000 0.437 149 V N 0.546 120.372 119.914 -0.147 0.000 2.719 149 V HA 0.105 4.225 4.120 -0.000 0.000 0.252 149 V C 0.324 176.329 176.094 -0.149 0.000 1.065 149 V CA 0.392 62.628 62.300 -0.107 0.000 1.086 149 V CB -0.076 31.721 31.823 -0.043 0.000 0.700 149 V HN -0.058 nan 8.190 nan 0.000 0.467 150 V N 2.199 122.009 119.914 -0.173 0.000 2.599 150 V HA 0.109 4.229 4.120 -0.000 0.000 0.300 150 V C 0.438 176.429 176.094 -0.171 0.000 1.034 150 V CA 0.249 62.408 62.300 -0.235 0.000 1.115 150 V CB 0.890 32.527 31.823 -0.311 0.000 0.934 150 V HN 0.343 nan 8.190 nan 0.000 0.485 151 L N 4.408 125.545 121.223 -0.143 0.000 2.492 151 L HA 0.966 5.306 4.340 -0.000 0.000 0.263 151 L C 0.315 177.150 176.870 -0.057 0.000 1.062 151 L CA 0.517 55.310 54.840 -0.079 0.000 0.817 151 L CB 1.656 43.678 42.059 -0.062 0.000 1.441 151 L HN 0.850 nan 8.230 nan 0.000 0.493 152 A N -0.126 122.674 122.820 -0.033 0.000 3.136 152 A HA 0.764 5.084 4.320 -0.000 0.000 0.299 152 A C -1.637 175.927 177.584 -0.034 0.000 1.197 152 A CA -0.182 51.840 52.037 -0.026 0.000 0.640 152 A CB 1.165 20.138 19.000 -0.046 0.000 1.440 152 A HN 0.791 nan 8.150 nan 0.000 0.614 153 N N 0.000 118.666 118.700 -0.056 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.012 53.050 -0.063 0.000 0.885 153 N CB 0.000 38.475 38.487 -0.021 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667