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 2fzg_1_B DATA FIRST_RESID 2 DATA SEQUENCE THDNKLQVEA IKRGTVIDHI PAQIGFKLLS LFKLTETDQR ITIGLNLPSG DATA SEQUENCE EMGRKDLIKI ENTFLSEDQV DQLALYAPQA TVNRIDNYEV VGKSRPSLPE DATA SEQUENCE RIDNVLVcPN SNCISHAEPV SSSFAVRKRA NDIALKCKYc EKEFSHNVVL DATA SEQUENCE AN 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.467 174.700 -0.388 0.000 1.109 2 T CA 0.000 61.880 62.100 -0.367 0.000 1.349 2 T CB 0.000 68.733 68.868 -0.226 0.000 0.612 3 H N 0.098 119.158 119.070 -0.016 0.000 2.594 3 H HA 0.357 4.913 4.556 -0.000 0.000 0.279 3 H C 1.186 176.504 175.328 -0.016 0.000 1.042 3 H CA -0.176 55.862 56.048 -0.016 0.000 1.177 3 H CB 0.412 30.159 29.762 -0.025 0.000 1.524 3 H HN 0.429 nan 8.280 nan 0.000 0.537 4 D N 0.856 121.277 120.400 0.036 0.000 2.355 4 D HA -0.084 4.556 4.640 -0.000 0.000 0.218 4 D C -0.023 176.290 176.300 0.022 0.000 1.004 4 D CA 0.530 54.546 54.000 0.027 0.000 0.880 4 D CB 0.210 41.014 40.800 0.007 0.000 0.911 4 D HN 0.209 nan 8.370 nan 0.000 0.528 5 N N 0.205 118.916 118.700 0.018 0.000 2.703 5 N HA 0.094 4.833 4.740 -0.000 0.000 0.283 5 N C 0.192 175.712 175.510 0.017 0.000 1.851 5 N CA -0.248 52.811 53.050 0.015 0.000 0.826 5 N CB 1.020 39.511 38.487 0.008 0.000 1.239 5 N HN -0.139 nan 8.380 nan 0.000 0.495 6 K N -0.075 120.339 120.400 0.024 0.000 2.266 6 K HA 0.390 4.709 4.320 -0.000 0.000 0.209 6 K C -0.396 176.214 176.600 0.017 0.000 1.065 6 K CA 0.871 57.171 56.287 0.022 0.000 0.946 6 K CB 0.474 32.992 32.500 0.029 0.000 1.069 6 K HN 0.103 nan 8.250 nan 0.000 0.472 7 L N 2.262 123.496 121.223 0.018 0.000 2.386 7 L HA 0.433 4.773 4.340 -0.000 0.000 0.271 7 L C -0.879 176.000 176.870 0.016 0.000 0.993 7 L CA -0.424 54.425 54.840 0.014 0.000 0.819 7 L CB 1.665 43.731 42.059 0.012 0.000 1.294 7 L HN 0.330 nan 8.230 nan 0.000 0.414 8 Q N 1.662 121.470 119.800 0.014 0.000 2.307 8 Q HA 0.188 4.528 4.340 -0.000 0.000 0.261 8 Q C 0.120 176.129 176.000 0.015 0.000 1.051 8 Q CA -0.152 55.660 55.803 0.016 0.000 0.911 8 Q CB 1.039 29.787 28.738 0.016 0.000 1.227 8 Q HN 0.524 nan 8.270 nan 0.000 0.418 9 V N 4.504 124.428 119.914 0.016 0.000 3.633 9 V HA -0.024 4.096 4.120 -0.000 0.000 0.283 9 V C 0.311 176.413 176.094 0.013 0.000 1.305 9 V CA 0.758 63.065 62.300 0.012 0.000 1.153 9 V CB -1.746 30.083 31.823 0.010 0.000 0.950 9 V HN 1.018 nan 8.190 nan 0.000 0.432 10 E N 0.516 120.729 120.200 0.021 0.000 9.216 10 E HA -0.171 4.178 4.350 -0.000 0.000 0.459 10 E C -0.644 175.976 176.600 0.033 0.000 1.406 10 E CA 0.451 56.871 56.400 0.032 0.000 2.442 10 E CB -0.825 28.895 29.700 0.033 0.000 1.033 10 E HN 0.543 nan 8.360 nan 0.000 0.376 11 A N 1.538 124.395 122.820 0.061 0.000 2.355 11 A HA 0.672 4.992 4.320 -0.000 0.000 0.317 11 A C -0.132 177.472 177.584 0.033 0.000 1.094 11 A CA -0.273 51.798 52.037 0.056 0.000 0.764 11 A CB 0.552 19.617 19.000 0.108 0.000 1.230 11 A HN 0.782 nan 8.150 nan 0.000 0.448 12 I N -0.221 120.304 120.570 -0.074 0.000 2.783 12 I HA 0.551 4.720 4.170 -0.000 0.000 0.312 12 I C 0.969 176.801 176.117 -0.475 0.000 0.988 12 I CA -0.628 60.552 61.300 -0.200 0.000 1.182 12 I CB 0.659 38.563 38.000 -0.161 0.000 1.368 12 I HN 0.780 nan 8.210 nan 0.000 0.511 13 K N 1.456 121.446 120.400 -0.683 0.000 1.995 13 K HA 0.212 4.532 4.320 -0.000 0.000 0.217 13 K C 0.636 176.993 176.600 -0.405 0.000 1.030 13 K CA 0.597 56.321 56.287 -0.939 0.000 0.971 13 K CB 0.164 32.252 32.500 -0.687 0.000 0.775 13 K HN 0.626 nan 8.250 nan 0.000 0.446 14 R N -1.442 118.910 120.500 -0.246 0.000 2.856 14 R HA 0.449 4.788 4.340 -0.000 0.000 0.258 14 R C -0.513 175.614 176.300 -0.287 0.000 1.066 14 R CA 0.025 56.039 56.100 -0.143 0.000 1.045 14 R CB 1.927 32.245 30.300 0.031 0.000 1.178 14 R HN 0.717 nan 8.270 nan 0.000 0.499 15 G N -0.084 108.376 108.800 -0.565 0.000 2.280 15 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.277 15 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.277 15 G C -1.251 173.255 174.900 -0.658 0.000 1.288 15 G CA -0.738 43.895 45.100 -0.778 0.000 1.075 15 G HN 0.571 nan 8.290 nan 0.000 0.480 16 T N -0.957 113.350 114.554 -0.413 0.000 2.924 16 T HA 0.677 5.027 4.350 -0.000 0.000 0.291 16 T C -0.756 173.857 174.700 -0.144 0.000 1.045 16 T CA -0.459 61.502 62.100 -0.231 0.000 1.015 16 T CB 2.367 71.129 68.868 -0.177 0.000 1.103 16 T HN 1.239 nan 8.240 nan 0.000 0.496 17 V N 2.435 122.298 119.914 -0.085 0.000 2.454 17 V HA 0.300 4.420 4.120 -0.000 0.000 0.267 17 V C -0.316 175.759 176.094 -0.032 0.000 0.993 17 V CA -0.660 61.605 62.300 -0.058 0.000 0.836 17 V CB 0.369 32.163 31.823 -0.047 0.000 1.055 17 V HN 0.792 nan 8.190 nan 0.000 0.452 18 I N 3.478 124.028 120.570 -0.034 0.000 2.576 18 I HA 0.158 4.328 4.170 -0.000 0.000 0.288 18 I C 0.310 176.426 176.117 -0.002 0.000 1.126 18 I CA 0.656 61.947 61.300 -0.015 0.000 1.362 18 I CB 0.131 38.116 38.000 -0.026 0.000 1.419 18 I HN 0.537 nan 8.210 nan 0.000 0.533 19 D N 4.935 125.347 120.400 0.019 0.000 2.374 19 D HA 0.282 4.922 4.640 -0.000 0.000 0.239 19 D C 0.155 176.508 176.300 0.089 0.000 0.991 19 D CA -0.277 53.722 54.000 -0.001 0.000 0.960 19 D CB 0.782 41.562 40.800 -0.033 0.000 1.284 19 D HN 0.452 nan 8.370 nan 0.000 0.512 20 H N 0.308 119.400 119.070 0.038 0.000 2.819 20 H HA -0.140 4.416 4.556 -0.000 0.000 0.315 20 H C -0.550 174.797 175.328 0.031 0.000 1.242 20 H CA 0.544 56.615 56.048 0.037 0.000 1.157 20 H CB -1.502 28.282 29.762 0.037 0.000 1.451 20 H HN 0.366 nan 8.280 nan 0.000 0.430 21 I N 1.419 122.053 120.570 0.106 0.000 2.353 21 I HA 0.198 4.367 4.170 -0.000 0.000 0.293 21 I C -1.780 174.387 176.117 0.084 0.000 0.992 21 I CA -1.726 59.627 61.300 0.088 0.000 1.268 21 I CB 1.360 39.398 38.000 0.063 0.000 1.387 21 I HN -0.116 nan 8.210 nan 0.000 0.478 22 P HA 0.044 nan 4.420 nan 0.000 0.269 22 P C -0.483 176.855 177.300 0.065 0.000 1.215 22 P CA -0.264 62.880 63.100 0.074 0.000 0.780 22 P CB 0.537 32.282 31.700 0.074 0.000 0.898 23 A N 2.797 125.647 122.820 0.050 0.000 2.561 23 A HA -0.001 4.319 4.320 -0.000 0.000 0.234 23 A C 0.690 178.309 177.584 0.057 0.000 1.055 23 A CA 0.381 52.443 52.037 0.043 0.000 0.756 23 A CB -0.607 18.410 19.000 0.027 0.000 0.986 23 A HN 0.650 nan 8.150 nan 0.000 0.505 24 Q N -0.455 119.383 119.800 0.063 0.000 2.489 24 Q HA -0.175 4.165 4.340 -0.000 0.000 0.259 24 Q C 0.429 176.496 176.000 0.112 0.000 0.934 24 Q CA 1.388 57.241 55.803 0.083 0.000 1.131 24 Q CB -1.527 27.249 28.738 0.064 0.000 1.472 24 Q HN 0.815 nan 8.270 nan 0.000 0.560 25 I N -2.886 117.750 120.570 0.109 0.000 4.471 25 I HA 0.058 4.228 4.170 -0.000 0.000 0.326 25 I C 2.057 178.228 176.117 0.091 0.000 1.300 25 I CA 1.115 62.482 61.300 0.112 0.000 1.237 25 I CB -0.312 37.762 38.000 0.123 0.000 1.195 25 I HN 0.189 nan 8.210 nan 0.000 0.427 26 G N 1.415 110.273 108.800 0.096 0.000 2.446 26 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.217 26 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.217 26 G C 1.561 176.506 174.900 0.075 0.000 1.168 26 G CA 0.595 45.742 45.100 0.077 0.000 0.771 26 G HN 0.274 nan 8.290 nan 0.000 0.551 27 F N 1.573 121.525 119.950 0.002 0.000 2.134 27 F HA 0.040 4.567 4.527 -0.000 0.000 0.299 27 F C 2.640 178.426 175.800 -0.024 0.000 1.097 27 F CA 1.606 59.601 58.000 -0.008 0.000 1.264 27 F CB -0.089 38.905 39.000 -0.010 0.000 1.001 27 F HN -0.008 nan 8.300 nan 0.000 0.479 28 K N 0.278 120.591 120.400 -0.144 0.000 2.032 28 K HA -0.188 4.132 4.320 -0.000 0.000 0.209 28 K C 2.166 178.579 176.600 -0.311 0.000 1.048 28 K CA 1.941 58.079 56.287 -0.248 0.000 0.927 28 K CB -0.681 31.740 32.500 -0.131 0.000 0.712 28 K HN 0.354 nan 8.250 nan 0.000 0.441 29 L N 1.012 122.145 121.223 -0.149 0.000 2.042 29 L HA -0.210 4.129 4.340 -0.000 0.000 0.210 29 L C 2.443 179.308 176.870 -0.009 0.000 1.076 29 L CA 1.123 55.984 54.840 0.034 0.000 0.749 29 L CB -0.619 41.475 42.059 0.059 0.000 0.893 29 L HN 0.207 nan 8.230 nan 0.000 0.432 30 L N -1.005 120.123 121.223 -0.159 0.000 2.131 30 L HA -0.175 4.164 4.340 -0.000 0.000 0.210 30 L C 2.604 179.316 176.870 -0.264 0.000 1.092 30 L CA 0.983 55.712 54.840 -0.184 0.000 0.759 30 L CB -0.469 41.459 42.059 -0.218 0.000 0.903 30 L HN 0.244 nan 8.230 nan 0.000 0.435 31 S N 0.073 115.504 115.700 -0.447 0.000 2.315 31 S HA -0.018 4.451 4.470 -0.000 0.000 0.211 31 S C 1.941 176.344 174.600 -0.329 0.000 1.029 31 S CA 0.592 58.543 58.200 -0.415 0.000 0.956 31 S CB -0.383 62.494 63.200 -0.538 0.000 0.918 31 S HN 0.211 nan 8.310 nan 0.000 0.470 32 L N 0.271 121.229 121.223 -0.442 0.000 2.021 32 L HA -0.168 4.172 4.340 -0.000 0.000 0.215 32 L C 1.632 178.092 176.870 -0.683 0.000 1.074 32 L CA 1.627 56.082 54.840 -0.642 0.000 0.760 32 L CB -0.618 40.825 42.059 -1.026 0.000 0.889 32 L HN 0.287 nan 8.230 nan 0.000 0.433 33 F N -0.817 119.034 119.950 -0.166 0.000 2.660 33 F HA 0.131 4.658 4.527 -0.000 0.000 0.302 33 F C 0.770 176.516 175.800 -0.089 0.000 1.103 33 F CA -0.478 57.459 58.000 -0.104 0.000 1.340 33 F CB -0.237 38.708 39.000 -0.092 0.000 1.048 33 F HN -0.162 nan 8.300 nan 0.000 0.551 34 K N 0.443 120.837 120.400 -0.009 0.000 3.078 34 K HA -0.223 4.097 4.320 -0.000 0.000 0.261 34 K C 0.765 177.370 176.600 0.007 0.000 0.947 34 K CA 0.215 56.491 56.287 -0.017 0.000 0.702 34 K CB -1.898 30.596 32.500 -0.010 0.000 1.318 34 K HN 0.458 nan 8.250 nan 0.000 0.473 35 L N -0.743 120.486 121.223 0.009 0.000 2.362 35 L HA -0.137 4.203 4.340 -0.000 0.000 0.219 35 L C 2.200 179.063 176.870 -0.013 0.000 1.134 35 L CA 1.735 56.575 54.840 0.001 0.000 0.807 35 L CB -0.529 41.526 42.059 -0.006 0.000 0.927 35 L HN 0.565 nan 8.230 nan 0.000 0.447 36 T N -4.481 110.062 114.554 -0.018 0.000 3.107 36 T HA 0.015 4.364 4.350 -0.000 0.000 0.249 36 T C 0.816 175.511 174.700 -0.008 0.000 1.096 36 T CA -0.084 62.009 62.100 -0.012 0.000 1.012 36 T CB -0.149 68.714 68.868 -0.007 0.000 0.977 36 T HN 0.249 nan 8.240 nan 0.000 0.527 37 E N 1.829 122.024 120.200 -0.007 0.000 2.232 37 E HA 0.320 4.669 4.350 -0.000 0.000 0.296 37 E C -0.230 176.369 176.600 -0.002 0.000 1.372 37 E CA -0.299 56.099 56.400 -0.003 0.000 1.527 37 E CB 0.243 29.941 29.700 -0.002 0.000 1.424 37 E HN 0.349 nan 8.360 nan 0.000 0.485 38 T N -0.755 113.797 114.554 -0.004 0.000 2.816 38 T HA 0.164 4.514 4.350 -0.000 0.000 0.299 38 T C -0.592 174.104 174.700 -0.006 0.000 1.230 38 T CA -0.655 61.441 62.100 -0.006 0.000 1.007 38 T CB 1.515 70.376 68.868 -0.012 0.000 1.289 38 T HN -0.061 nan 8.240 nan 0.000 0.508 39 D N 0.746 121.142 120.400 -0.006 0.000 2.398 39 D HA 0.197 4.837 4.640 -0.000 0.000 0.210 39 D C 0.358 176.652 176.300 -0.011 0.000 1.094 39 D CA 0.162 54.159 54.000 -0.006 0.000 0.839 39 D CB 0.485 41.283 40.800 -0.003 0.000 0.963 39 D HN 0.359 nan 8.370 nan 0.000 0.506 40 Q N 0.627 120.417 119.800 -0.017 0.000 2.394 40 Q HA 0.122 4.462 4.340 -0.000 0.000 0.248 40 Q C 0.403 176.387 176.000 -0.028 0.000 0.992 40 Q CA -0.069 55.718 55.803 -0.026 0.000 0.888 40 Q CB 1.064 29.778 28.738 -0.040 0.000 1.257 40 Q HN 0.069 nan 8.270 nan 0.000 0.462 41 R N 1.920 122.401 120.500 -0.031 0.000 2.421 41 R HA 0.206 4.546 4.340 -0.000 0.000 0.305 41 R C -0.516 175.762 176.300 -0.036 0.000 1.039 41 R CA 0.255 56.338 56.100 -0.028 0.000 1.003 41 R CB -0.053 30.231 30.300 -0.027 0.000 0.959 41 R HN 0.455 nan 8.270 nan 0.000 0.427 42 I N 3.384 123.938 120.570 -0.027 0.000 2.530 42 I HA 0.358 4.528 4.170 -0.000 0.000 0.297 42 I C -0.285 175.822 176.117 -0.018 0.000 1.011 42 I CA -0.874 60.410 61.300 -0.028 0.000 1.107 42 I CB 2.361 40.349 38.000 -0.021 0.000 1.285 42 I HN 0.664 nan 8.210 nan 0.000 0.436 43 T N 3.295 117.837 114.554 -0.020 0.000 2.928 43 T HA 0.764 5.114 4.350 -0.000 0.000 0.296 43 T C -0.826 173.869 174.700 -0.007 0.000 1.000 43 T CA -0.555 61.539 62.100 -0.011 0.000 0.989 43 T CB 1.209 70.070 68.868 -0.012 0.000 1.005 43 T HN 0.285 nan 8.240 nan 0.000 0.442 44 I N 2.080 122.653 120.570 0.005 0.000 2.603 44 I HA 0.761 4.931 4.170 -0.000 0.000 0.300 44 I C 0.608 176.732 176.117 0.013 0.000 1.017 44 I CA -0.741 60.566 61.300 0.012 0.000 1.098 44 I CB 2.360 40.379 38.000 0.031 0.000 1.279 44 I HN 0.988 nan 8.210 nan 0.000 0.437 45 G N 5.745 114.552 108.800 0.011 0.000 2.683 45 G HA2 0.725 4.684 3.960 -0.000 0.000 0.299 45 G HA3 0.725 4.684 3.960 -0.000 0.000 0.299 45 G C -1.263 173.643 174.900 0.011 0.000 1.432 45 G CA -0.404 44.701 45.100 0.007 0.000 0.978 45 G HN 0.397 nan 8.290 nan 0.000 0.513 46 L N 1.668 122.898 121.223 0.011 0.000 2.341 46 L HA 0.425 4.765 4.340 -0.000 0.000 0.278 46 L C 0.406 177.276 176.870 0.000 0.000 1.005 46 L CA -0.859 53.989 54.840 0.014 0.000 0.818 46 L CB 1.868 43.943 42.059 0.027 0.000 1.259 46 L HN 0.836 nan 8.230 nan 0.000 0.418 47 N N 0.933 119.631 118.700 -0.003 0.000 2.829 47 N HA -0.167 4.573 4.740 -0.000 0.000 0.250 47 N C -0.353 175.139 175.510 -0.029 0.000 1.090 47 N CA 0.120 53.162 53.050 -0.013 0.000 0.781 47 N CB -1.236 37.244 38.487 -0.012 0.000 1.124 47 N HN 0.396 nan 8.380 nan 0.000 0.559 48 L N 0.900 122.102 121.223 -0.035 0.000 2.479 48 L HA 0.234 4.574 4.340 -0.000 0.000 0.270 48 L C -1.415 175.393 176.870 -0.103 0.000 1.236 48 L CA -1.051 53.756 54.840 -0.054 0.000 0.823 48 L CB -0.126 41.904 42.059 -0.048 0.000 1.098 48 L HN -0.046 nan 8.230 nan 0.000 0.500 49 P HA 0.156 nan 4.420 nan 0.000 0.281 49 P C -1.366 175.617 177.300 -0.529 0.000 1.249 49 P CA -0.409 62.554 63.100 -0.229 0.000 0.810 49 P CB 1.576 33.180 31.700 -0.160 0.000 1.008 50 S N -0.363 115.075 115.700 -0.437 0.000 2.575 50 S HA 0.517 4.987 4.470 -0.000 0.000 0.278 50 S C 1.076 175.582 174.600 -0.156 0.000 1.139 50 S CA -0.430 57.480 58.200 -0.483 0.000 0.954 50 S CB 1.280 64.392 63.200 -0.147 0.000 1.054 50 S HN 0.489 nan 8.310 nan 0.000 0.483 51 G N 1.360 110.189 108.800 0.048 0.000 2.422 51 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.218 51 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.218 51 G C 0.791 175.741 174.900 0.084 0.000 1.140 51 G CA 0.656 45.825 45.100 0.115 0.000 0.775 51 G HN 0.905 nan 8.290 nan 0.000 0.545 52 E N -0.269 119.995 120.200 0.107 0.000 2.419 52 E HA 0.273 4.623 4.350 -0.000 0.000 0.190 52 E C 1.357 177.989 176.600 0.054 0.000 1.040 52 E CA 0.039 56.484 56.400 0.075 0.000 0.900 52 E CB -0.130 29.617 29.700 0.079 0.000 1.054 52 E HN 0.660 nan 8.360 nan 0.000 0.462 53 M N -3.520 116.106 119.600 0.043 0.000 2.749 53 M HA 0.339 4.818 4.480 -0.000 0.000 0.479 53 M C 0.926 177.233 176.300 0.012 0.000 1.231 53 M CA 0.163 55.482 55.300 0.031 0.000 0.974 53 M CB 0.757 33.387 32.600 0.051 0.000 2.119 53 M HN 0.104 nan 8.290 nan 0.000 0.717 54 G N 2.692 111.489 108.800 -0.005 0.000 4.933 54 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.285 54 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.285 54 G C -0.009 174.859 174.900 -0.053 0.000 1.596 54 G CA 0.177 45.264 45.100 -0.023 0.000 1.081 54 G HN 0.464 nan 8.290 nan 0.000 0.710 55 R N 1.076 121.555 120.500 -0.036 0.000 2.875 55 R HA 0.741 5.081 4.340 -0.000 0.000 0.251 55 R C 0.065 176.347 176.300 -0.031 0.000 1.123 55 R CA -0.171 55.901 56.100 -0.048 0.000 1.064 55 R CB 1.808 32.092 30.300 -0.027 0.000 1.205 55 R HN 0.862 nan 8.270 nan 0.000 0.503 56 K N -0.228 120.150 120.400 -0.036 0.000 2.672 56 K HA 0.345 4.665 4.320 -0.000 0.000 0.295 56 K C -1.753 174.840 176.600 -0.011 0.000 1.042 56 K CA -0.922 55.358 56.287 -0.011 0.000 0.869 56 K CB 1.450 33.936 32.500 -0.023 0.000 1.541 56 K HN 0.265 nan 8.250 nan 0.000 0.396 57 D N -0.082 120.323 120.400 0.008 0.000 2.467 57 D HA 0.717 5.357 4.640 -0.000 0.000 0.245 57 D C -1.291 175.009 176.300 0.000 0.000 1.038 57 D CA -0.421 53.587 54.000 0.014 0.000 1.038 57 D CB 1.819 42.643 40.800 0.040 0.000 1.278 57 D HN 0.502 nan 8.370 nan 0.000 0.564 58 L N 0.498 121.722 121.223 0.002 0.000 2.705 58 L HA 0.379 4.718 4.340 -0.000 0.000 0.260 58 L C -2.131 174.735 176.870 -0.006 0.000 0.921 58 L CA -0.449 54.386 54.840 -0.010 0.000 0.948 58 L CB 1.301 43.347 42.059 -0.022 0.000 1.427 58 L HN 0.223 nan 8.230 nan 0.000 0.432 59 I N 3.532 124.094 120.570 -0.013 0.000 2.493 59 I HA 0.493 4.663 4.170 -0.000 0.000 0.298 59 I C -0.445 175.649 176.117 -0.038 0.000 0.998 59 I CA -0.643 60.645 61.300 -0.020 0.000 1.137 59 I CB 1.763 39.749 38.000 -0.022 0.000 1.310 59 I HN 0.645 nan 8.210 nan 0.000 0.445 60 K N 5.935 126.309 120.400 -0.043 0.000 2.626 60 K HA 0.489 4.809 4.320 -0.000 0.000 0.223 60 K C -1.057 175.498 176.600 -0.076 0.000 0.992 60 K CA -0.615 55.633 56.287 -0.064 0.000 1.024 60 K CB 1.762 34.228 32.500 -0.057 0.000 1.225 60 K HN 0.363 nan 8.250 nan 0.000 0.498 61 I N 2.190 122.702 120.570 -0.098 0.000 2.325 61 I HA 0.199 4.369 4.170 -0.000 0.000 0.291 61 I C 0.556 176.584 176.117 -0.148 0.000 1.019 61 I CA -0.361 60.877 61.300 -0.103 0.000 1.302 61 I CB 0.908 38.847 38.000 -0.101 0.000 1.401 61 I HN 0.525 nan 8.210 nan 0.000 0.485 62 E N 6.509 126.633 120.200 -0.127 0.000 2.289 62 E HA 0.124 4.474 4.350 -0.000 0.000 0.278 62 E C -0.252 176.248 176.600 -0.168 0.000 1.032 62 E CA -0.268 56.042 56.400 -0.149 0.000 0.854 62 E CB 0.397 30.035 29.700 -0.104 0.000 1.046 62 E HN 0.416 nan 8.360 nan 0.000 0.409 63 N N 2.747 121.305 118.700 -0.238 0.000 2.650 63 N HA -0.171 4.569 4.740 -0.000 0.000 0.272 63 N C -1.344 174.046 175.510 -0.199 0.000 1.058 63 N CA 1.104 54.020 53.050 -0.223 0.000 0.765 63 N CB -0.708 37.731 38.487 -0.080 0.000 0.902 63 N HN 0.371 nan 8.380 nan 0.000 0.551 64 T N 1.139 115.459 114.554 -0.390 0.000 3.435 64 T HA 0.456 4.806 4.350 -0.000 0.000 0.344 64 T C -0.729 173.734 174.700 -0.396 0.000 1.211 64 T CA -0.532 61.440 62.100 -0.214 0.000 1.104 64 T CB 0.844 69.635 68.868 -0.129 0.000 1.196 64 T HN 0.121 nan 8.240 nan 0.000 0.471 65 F N 1.833 121.768 119.950 -0.025 0.000 2.523 65 F HA 0.729 5.256 4.527 -0.000 0.000 0.329 65 F C -0.032 175.751 175.800 -0.029 0.000 1.061 65 F CA -1.328 56.656 58.000 -0.027 0.000 0.967 65 F CB 1.201 40.187 39.000 -0.023 0.000 1.218 65 F HN 0.211 nan 8.300 nan 0.000 0.480 66 L N 1.803 123.120 121.223 0.157 0.000 2.313 66 L HA 0.436 4.776 4.340 -0.000 0.000 0.283 66 L C 0.208 177.115 176.870 0.062 0.000 1.013 66 L CA -0.810 54.068 54.840 0.064 0.000 0.816 66 L CB 1.681 43.740 42.059 0.001 0.000 1.236 66 L HN 0.789 nan 8.230 nan 0.000 0.419 67 S N 1.228 116.951 115.700 0.038 0.000 2.658 67 S HA 0.026 4.496 4.470 -0.000 0.000 0.249 67 S C 0.950 175.557 174.600 0.012 0.000 1.363 67 S CA -0.341 57.873 58.200 0.023 0.000 0.964 67 S CB 1.030 64.240 63.200 0.016 0.000 0.973 67 S HN 0.654 nan 8.310 nan 0.000 0.588 68 E N 0.857 121.061 120.200 0.007 0.000 2.072 68 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 68 E C 1.622 178.222 176.600 0.001 0.000 0.985 68 E CA 1.308 57.711 56.400 0.004 0.000 0.801 68 E CB -0.452 29.250 29.700 0.002 0.000 0.750 68 E HN 0.653 nan 8.360 nan 0.000 0.452 69 D N 0.453 120.855 120.400 0.004 0.000 2.097 69 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 69 D C 2.035 178.332 176.300 -0.005 0.000 0.984 69 D CA 0.743 54.747 54.000 0.007 0.000 0.826 69 D CB -0.243 40.567 40.800 0.017 0.000 0.973 69 D HN 0.234 nan 8.370 nan 0.000 0.460 70 Q N 0.388 120.180 119.800 -0.014 0.000 2.112 70 Q HA -0.137 4.202 4.340 -0.000 0.000 0.206 70 Q C 2.353 178.294 176.000 -0.097 0.000 0.987 70 Q CA 1.072 56.844 55.803 -0.052 0.000 0.858 70 Q CB 0.045 28.758 28.738 -0.042 0.000 0.905 70 Q HN 0.148 nan 8.270 nan 0.000 0.420 71 V N 0.732 120.610 119.914 -0.059 0.000 2.667 71 V HA -0.199 3.920 4.120 -0.000 0.000 0.252 71 V C 1.028 177.092 176.094 -0.050 0.000 1.065 71 V CA 1.779 64.042 62.300 -0.061 0.000 1.083 71 V CB -0.360 31.448 31.823 -0.026 0.000 0.692 71 V HN 0.294 nan 8.190 nan 0.000 0.468 72 D N -0.669 119.713 120.400 -0.029 0.000 2.269 72 D HA -0.097 4.543 4.640 -0.000 0.000 0.208 72 D C 2.200 178.501 176.300 0.001 0.000 0.963 72 D CA 0.437 54.431 54.000 -0.010 0.000 0.864 72 D CB -0.139 40.662 40.800 0.003 0.000 0.936 72 D HN 0.250 nan 8.370 nan 0.000 0.505 73 Q N -0.178 119.611 119.800 -0.018 0.000 2.500 73 Q HA 0.022 4.362 4.340 -0.000 0.000 0.213 73 Q C 1.623 177.636 176.000 0.021 0.000 0.974 73 Q CA 0.473 56.290 55.803 0.024 0.000 0.918 73 Q CB 0.157 28.872 28.738 -0.038 0.000 0.980 73 Q HN 0.434 nan 8.270 nan 0.000 0.505 74 L N -1.354 119.841 121.223 -0.047 0.000 2.554 74 L HA 0.176 4.516 4.340 -0.000 0.000 0.225 74 L C 2.093 179.030 176.870 0.112 0.000 1.104 74 L CA 0.349 55.207 54.840 0.031 0.000 0.866 74 L CB -0.351 41.669 42.059 -0.064 0.000 1.047 74 L HN -0.028 nan 8.230 nan 0.000 0.468 75 A N 0.557 123.404 122.820 0.045 0.000 1.978 75 A HA -0.185 4.134 4.320 -0.000 0.000 0.220 75 A C 2.224 179.777 177.584 -0.051 0.000 1.170 75 A CA 1.310 53.348 52.037 0.002 0.000 0.636 75 A CB -0.424 18.566 19.000 -0.016 0.000 0.810 75 A HN 0.314 nan 8.150 nan 0.000 0.448 76 L N -1.846 119.314 121.223 -0.106 0.000 2.217 76 L HA -0.078 4.262 4.340 -0.000 0.000 0.211 76 L C 1.886 178.487 176.870 -0.449 0.000 1.107 76 L CA 1.812 56.447 54.840 -0.342 0.000 0.783 76 L CB -0.760 41.010 42.059 -0.482 0.000 0.919 76 L HN 0.592 nan 8.230 nan 0.000 0.442 77 Y N -0.859 119.471 120.300 0.050 0.000 2.464 77 Y HA 0.311 4.861 4.550 -0.000 0.000 0.288 77 Y C 1.302 177.229 175.900 0.045 0.000 1.133 77 Y CA 0.407 58.545 58.100 0.063 0.000 1.223 77 Y CB 0.036 38.569 38.460 0.121 0.000 1.187 77 Y HN 0.086 nan 8.280 nan 0.000 0.539 78 A N 1.284 124.212 122.820 0.180 0.000 3.030 78 A HA 0.387 4.707 4.320 -0.000 0.000 0.335 78 A C -2.169 175.448 177.584 0.055 0.000 1.089 78 A CA -1.197 50.904 52.037 0.106 0.000 0.807 78 A CB 0.214 19.278 19.000 0.107 0.000 1.099 78 A HN 0.005 nan 8.150 nan 0.000 0.474 79 P HA -0.132 nan 4.420 nan 0.000 0.214 79 P C 0.338 177.636 177.300 -0.002 0.000 1.162 79 P CA 1.134 64.232 63.100 -0.004 0.000 0.874 79 P CB 0.220 31.902 31.700 -0.031 0.000 0.784 80 Q N 0.336 120.134 119.800 -0.003 0.000 2.639 80 Q HA 0.393 4.733 4.340 -0.000 0.000 0.301 80 Q C 0.278 176.276 176.000 -0.004 0.000 1.029 80 Q CA -0.121 55.669 55.803 -0.021 0.000 0.936 80 Q CB -0.504 28.214 28.738 -0.034 0.000 1.354 80 Q HN 0.190 nan 8.270 nan 0.000 0.417 81 A N 0.156 122.993 122.820 0.029 0.000 2.330 81 A HA 0.772 5.092 4.320 -0.000 0.000 0.329 81 A C -0.250 177.374 177.584 0.066 0.000 1.135 81 A CA -0.436 51.649 52.037 0.080 0.000 0.817 81 A CB 1.251 20.298 19.000 0.078 0.000 1.269 81 A HN 0.155 nan 8.150 nan 0.000 0.469 82 T N 1.072 115.695 114.554 0.115 0.000 2.812 82 T HA 0.538 4.887 4.350 -0.000 0.000 0.282 82 T C -0.308 174.431 174.700 0.065 0.000 0.990 82 T CA -0.345 61.808 62.100 0.088 0.000 0.960 82 T CB 1.216 70.165 68.868 0.136 0.000 0.948 82 T HN 0.484 nan 8.240 nan 0.000 0.438 83 V N 3.445 123.381 119.914 0.037 0.000 2.837 83 V HA 0.540 4.659 4.120 -0.000 0.000 0.310 83 V C -0.170 175.941 176.094 0.028 0.000 1.059 83 V CA -0.970 61.342 62.300 0.019 0.000 1.004 83 V CB 1.545 33.372 31.823 0.007 0.000 1.045 83 V HN 0.868 nan 8.190 nan 0.000 0.465 84 N N 1.191 119.902 118.700 0.019 0.000 2.480 84 N HA 0.394 5.134 4.740 -0.000 0.000 0.289 84 N C -0.428 175.105 175.510 0.039 0.000 1.073 84 N CA -0.603 52.464 53.050 0.029 0.000 0.885 84 N CB 1.776 40.273 38.487 0.018 0.000 1.421 84 N HN 0.577 nan 8.380 nan 0.000 0.503 85 R N 3.313 123.870 120.500 0.096 0.000 4.680 85 R HA 0.209 4.549 4.340 -0.000 0.000 0.222 85 R C -0.181 176.261 176.300 0.236 0.000 1.803 85 R CA -0.450 55.783 56.100 0.222 0.000 1.560 85 R CB -0.391 30.062 30.300 0.255 0.000 1.412 85 R HN 0.499 nan 8.270 nan 0.000 0.815 86 I N 1.629 122.255 120.570 0.094 0.000 2.906 86 I HA -0.148 4.022 4.170 -0.000 0.000 0.301 86 I C -0.051 176.140 176.117 0.123 0.000 1.221 86 I CA 0.985 62.318 61.300 0.055 0.000 1.435 86 I CB -0.152 37.819 38.000 -0.049 0.000 1.345 86 I HN 0.351 nan 8.210 nan 0.000 0.558 87 D N 5.892 126.356 120.400 0.107 0.000 2.492 87 D HA 0.269 4.909 4.640 -0.000 0.000 0.248 87 D C -0.332 176.007 176.300 0.065 0.000 1.101 87 D CA -0.446 53.623 54.000 0.115 0.000 0.840 87 D CB 0.635 41.494 40.800 0.099 0.000 1.209 87 D HN 0.367 nan 8.370 nan 0.000 0.524 88 N N 3.270 121.991 118.700 0.035 0.000 2.726 88 N HA -0.272 4.467 4.740 -0.000 0.000 0.287 88 N C -0.360 175.261 175.510 0.186 0.000 1.052 88 N CA 0.853 53.943 53.050 0.067 0.000 0.805 88 N CB -0.770 37.803 38.487 0.144 0.000 0.944 88 N HN 0.669 nan 8.380 nan 0.000 0.574 89 Y N -3.342 116.972 120.300 0.023 0.000 4.893 89 Y HA -0.325 4.225 4.550 -0.000 0.000 0.257 89 Y C 0.557 176.467 175.900 0.017 0.000 0.958 89 Y CA 1.447 59.556 58.100 0.014 0.000 1.897 89 Y CB -0.889 37.577 38.460 0.010 0.000 1.352 89 Y HN 0.341 nan 8.280 nan 0.000 0.499 90 E N 0.943 121.219 120.200 0.128 0.000 2.109 90 E HA 0.385 4.735 4.350 -0.000 0.000 0.278 90 E C -0.225 176.412 176.600 0.062 0.000 0.954 90 E CA -0.546 55.907 56.400 0.089 0.000 0.779 90 E CB 1.562 31.309 29.700 0.080 0.000 1.093 90 E HN -0.024 nan 8.360 nan 0.000 0.401 91 V N 4.503 124.448 119.914 0.051 0.000 2.416 91 V HA -0.050 4.070 4.120 -0.000 0.000 0.260 91 V C 0.677 176.799 176.094 0.047 0.000 1.018 91 V CA 0.138 62.464 62.300 0.043 0.000 1.120 91 V CB -0.405 31.439 31.823 0.035 0.000 1.081 91 V HN 0.405 nan 8.190 nan 0.000 0.474 92 V N 2.722 122.670 119.914 0.057 0.000 2.205 92 V HA 0.924 5.043 4.120 -0.000 0.000 0.263 92 V C 0.451 176.575 176.094 0.051 0.000 1.138 92 V CA 0.090 62.420 62.300 0.050 0.000 1.059 92 V CB 0.332 32.184 31.823 0.049 0.000 1.232 92 V HN 1.072 nan 8.190 nan 0.000 0.469 93 G N 2.678 111.504 108.800 0.043 0.000 2.648 93 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.317 93 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.317 93 G C -0.688 174.237 174.900 0.041 0.000 1.216 93 G CA -0.982 44.142 45.100 0.039 0.000 1.210 93 G HN 0.466 nan 8.290 nan 0.000 0.583 94 K N 2.639 123.058 120.400 0.032 0.000 2.265 94 K HA 0.344 4.664 4.320 -0.000 0.000 0.242 94 K C 1.113 177.728 176.600 0.026 0.000 1.137 94 K CA -0.200 56.106 56.287 0.032 0.000 1.082 94 K CB 0.482 33.000 32.500 0.031 0.000 1.731 94 K HN 0.612 nan 8.250 nan 0.000 0.392 95 S N 1.645 117.362 115.700 0.027 0.000 2.632 95 S HA 0.322 4.792 4.470 -0.000 0.000 0.254 95 S C 0.288 174.897 174.600 0.015 0.000 1.291 95 S CA -0.501 57.711 58.200 0.019 0.000 0.974 95 S CB 0.876 64.089 63.200 0.021 0.000 1.016 95 S HN 0.536 nan 8.310 nan 0.000 0.579 96 R N -0.046 120.459 120.500 0.008 0.000 2.907 96 R HA 0.233 4.573 4.340 -0.000 0.000 0.246 96 R C -3.412 172.887 176.300 -0.002 0.000 1.082 96 R CA -1.279 54.824 56.100 0.004 0.000 1.003 96 R CB 1.498 31.799 30.300 0.000 0.000 1.261 96 R HN 0.386 nan 8.270 nan 0.000 0.474 97 P HA 0.011 nan 4.420 nan 0.000 0.261 97 P C -1.003 176.292 177.300 -0.009 0.000 1.203 97 P CA 0.458 63.554 63.100 -0.007 0.000 0.767 97 P CB 0.830 32.529 31.700 -0.002 0.000 0.785 98 S N 3.464 119.159 115.700 -0.009 0.000 2.472 98 S HA 0.404 4.874 4.470 -0.000 0.000 0.303 98 S C -0.408 174.186 174.600 -0.009 0.000 1.099 98 S CA -0.778 57.416 58.200 -0.010 0.000 1.077 98 S CB 0.261 63.458 63.200 -0.006 0.000 1.031 98 S HN 0.239 nan 8.310 nan 0.000 0.487 99 L N 6.465 127.679 121.223 -0.015 0.000 2.601 99 L HA 0.258 4.597 4.340 -0.000 0.000 0.277 99 L C -2.063 174.808 176.870 0.001 0.000 1.219 99 L CA -0.414 54.418 54.840 -0.015 0.000 0.915 99 L CB -0.081 41.963 42.059 -0.025 0.000 1.160 99 L HN 0.506 nan 8.230 nan 0.000 0.494 100 P HA 0.191 nan 4.420 nan 0.000 0.277 100 P C -0.160 177.158 177.300 0.030 0.000 1.271 100 P CA -0.522 62.594 63.100 0.026 0.000 0.795 100 P CB 0.487 32.214 31.700 0.044 0.000 1.101 101 E N -0.407 119.812 120.200 0.032 0.000 2.170 101 E HA 0.001 4.351 4.350 -0.000 0.000 0.191 101 E C 0.560 177.190 176.600 0.050 0.000 0.981 101 E CA 0.411 56.831 56.400 0.032 0.000 0.830 101 E CB 0.113 29.826 29.700 0.022 0.000 0.775 101 E HN 0.160 nan 8.360 nan 0.000 0.470 102 R N 0.479 121.015 120.500 0.060 0.000 2.686 102 R HA 0.406 4.746 4.340 -0.000 0.000 0.286 102 R C -1.459 174.911 176.300 0.117 0.000 0.969 102 R CA -0.606 55.545 56.100 0.085 0.000 0.898 102 R CB 1.412 31.748 30.300 0.060 0.000 1.183 102 R HN 0.047 nan 8.270 nan 0.000 0.456 103 I N 3.393 124.066 120.570 0.172 0.000 2.420 103 I HA 0.310 4.479 4.170 -0.000 0.000 0.282 103 I C -0.818 175.450 176.117 0.252 0.000 1.019 103 I CA -0.671 60.753 61.300 0.206 0.000 1.130 103 I CB 1.360 39.482 38.000 0.204 0.000 1.262 103 I HN 0.609 nan 8.210 nan 0.000 0.454 104 D N 4.059 124.582 120.400 0.205 0.000 2.272 104 D HA 0.446 5.086 4.640 -0.000 0.000 0.247 104 D C 0.725 177.130 176.300 0.176 0.000 0.990 104 D CA -0.041 54.071 54.000 0.187 0.000 0.931 104 D CB 1.134 42.012 40.800 0.130 0.000 1.195 104 D HN 0.527 nan 8.370 nan 0.000 0.477 105 N N -0.971 117.824 118.700 0.157 0.000 2.626 105 N HA -0.299 4.441 4.740 -0.000 0.000 0.225 105 N C 1.117 176.667 175.510 0.067 0.000 0.854 105 N CA 1.643 54.758 53.050 0.108 0.000 1.911 105 N CB -0.812 37.722 38.487 0.078 0.000 0.892 105 N HN 0.282 nan 8.380 nan 0.000 0.558 106 V N -1.742 118.200 119.914 0.046 0.000 3.354 106 V HA 0.327 4.447 4.120 -0.000 0.000 0.258 106 V C 0.825 176.924 176.094 0.008 0.000 1.159 106 V CA 0.503 62.766 62.300 -0.061 0.000 1.125 106 V CB -0.231 31.415 31.823 -0.295 0.000 0.774 106 V HN 0.227 nan 8.190 nan 0.000 0.464 107 L N 0.784 122.062 121.223 0.092 0.000 2.416 107 L HA 0.603 4.943 4.340 -0.000 0.000 0.262 107 L C -0.462 176.504 176.870 0.161 0.000 1.093 107 L CA -0.682 54.177 54.840 0.032 0.000 0.801 107 L CB 1.631 43.557 42.059 -0.221 0.000 1.191 107 L HN -0.038 nan 8.230 nan 0.000 0.459 108 V N 0.287 120.258 119.914 0.094 0.000 2.531 108 V HA 0.154 4.274 4.120 -0.000 0.000 0.301 108 V C -0.300 175.952 176.094 0.264 0.000 1.034 108 V CA -0.799 61.625 62.300 0.206 0.000 0.865 108 V CB 1.804 33.694 31.823 0.112 0.000 0.995 108 V HN 0.900 nan 8.190 nan 0.000 0.424 109 c N 8.143 127.019 118.600 0.460 0.000 2.663 109 c HA 0.249 4.819 4.570 -0.000 0.000 0.398 109 c C -0.426 173.785 174.090 0.201 0.000 1.356 109 c CA -0.919 55.660 56.329 0.417 0.000 1.629 109 c CB 0.057 42.736 42.510 0.281 0.000 2.402 109 c HN 0.830 nan 8.230 nan 0.000 0.598 110 P HA -0.109 nan 4.420 nan 0.000 0.221 110 P C 0.142 177.342 177.300 -0.166 0.000 1.145 110 P CA 1.045 63.921 63.100 -0.373 0.000 0.795 110 P CB -0.205 31.021 31.700 -0.790 0.000 0.775 111 N N 0.023 118.711 118.700 -0.020 0.000 2.406 111 N HA -0.017 4.723 4.740 -0.000 0.000 0.265 111 N C 1.019 176.716 175.510 0.312 0.000 1.203 111 N CA 0.289 53.465 53.050 0.210 0.000 0.945 111 N CB 0.032 38.742 38.487 0.373 0.000 1.165 111 N HN -0.072 nan 8.380 nan 0.000 0.485 112 S N 2.636 118.434 115.700 0.163 0.000 2.469 112 S HA -0.158 4.312 4.470 -0.000 0.000 0.238 112 S C 1.298 176.011 174.600 0.188 0.000 0.998 112 S CA 0.878 59.138 58.200 0.100 0.000 0.957 112 S CB -0.202 63.000 63.200 0.005 0.000 0.764 112 S HN 0.646 nan 8.310 nan 0.000 0.514 113 N N 0.290 119.096 118.700 0.176 0.000 2.280 113 N HA 0.140 4.880 4.740 -0.000 0.000 0.192 113 N C 0.051 175.634 175.510 0.123 0.000 1.109 113 N CA -0.220 52.910 53.050 0.133 0.000 0.855 113 N CB 0.124 38.666 38.487 0.093 0.000 0.974 113 N HN 0.529 nan 8.380 nan 0.000 0.482 114 C N 0.424 119.808 119.300 0.139 0.000 2.648 114 C HA 0.132 4.592 4.460 -0.000 0.000 0.419 114 C C 2.243 177.173 174.990 -0.101 0.000 1.352 114 C CA -0.690 58.319 59.018 -0.015 0.000 1.816 114 C CB -1.163 26.488 27.740 -0.148 0.000 2.598 114 C HN 0.507 nan 8.230 nan 0.000 0.598 115 I N 4.923 125.439 120.570 -0.090 0.000 2.530 115 I HA -0.124 4.046 4.170 -0.000 0.000 0.257 115 I C 2.494 178.462 176.117 -0.247 0.000 1.179 115 I CA 2.329 63.556 61.300 -0.123 0.000 1.440 115 I CB -0.107 37.829 38.000 -0.106 0.000 1.087 115 I HN 0.923 nan 8.210 nan 0.000 0.440 116 S N -0.698 114.763 115.700 -0.397 0.000 2.419 116 S HA -0.234 4.236 4.470 -0.000 0.000 0.233 116 S C 2.064 176.494 174.600 -0.284 0.000 1.016 116 S CA 1.045 58.956 58.200 -0.481 0.000 0.974 116 S CB -0.768 62.146 63.200 -0.477 0.000 0.786 116 S HN 0.553 nan 8.310 nan 0.000 0.492 117 H N 2.412 121.440 119.070 -0.071 0.000 2.253 117 H HA 0.115 4.671 4.556 -0.000 0.000 0.296 117 H C 2.039 177.340 175.328 -0.045 0.000 1.074 117 H CA 1.624 57.648 56.048 -0.041 0.000 1.263 117 H CB -0.964 28.786 29.762 -0.020 0.000 1.363 117 H HN 0.620 nan 8.280 nan 0.000 0.489 118 A N 1.617 124.485 122.820 0.080 0.000 2.640 118 A HA 0.117 4.437 4.320 -0.000 0.000 0.282 118 A C 0.058 177.636 177.584 -0.011 0.000 1.357 118 A CA -0.179 51.875 52.037 0.029 0.000 0.946 118 A CB 0.114 19.127 19.000 0.023 0.000 1.065 118 A HN 0.141 nan 8.150 nan 0.000 0.541 119 E N 0.715 120.889 120.200 -0.044 0.000 2.227 119 E HA 0.314 4.664 4.350 -0.000 0.000 0.268 119 E C -2.484 174.072 176.600 -0.073 0.000 0.907 119 E CA -2.096 54.260 56.400 -0.074 0.000 0.786 119 E CB 1.476 31.096 29.700 -0.133 0.000 1.191 119 E HN 0.072 nan 8.360 nan 0.000 0.411 120 P HA 0.032 nan 4.420 nan 0.000 0.238 120 P C -0.074 177.201 177.300 -0.042 0.000 1.714 120 P CA 0.142 63.220 63.100 -0.037 0.000 0.908 120 P CB -0.365 31.321 31.700 -0.022 0.000 1.893 121 V N -3.503 116.366 119.914 -0.075 0.000 3.046 121 V HA 0.659 4.779 4.120 -0.000 0.000 0.316 121 V C -0.007 176.080 176.094 -0.012 0.000 1.104 121 V CA -1.056 61.209 62.300 -0.059 0.000 1.006 121 V CB 1.821 33.528 31.823 -0.194 0.000 1.058 121 V HN -0.045 nan 8.190 nan 0.000 0.440 122 S N 1.968 117.706 115.700 0.064 0.000 2.480 122 S HA 0.544 5.014 4.470 -0.000 0.000 0.286 122 S C 0.341 175.034 174.600 0.154 0.000 1.180 122 S CA -0.240 58.015 58.200 0.091 0.000 1.075 122 S CB 1.144 64.398 63.200 0.090 0.000 0.996 122 S HN 1.336 nan 8.310 nan 0.000 0.487 123 S N 2.629 118.418 115.700 0.149 0.000 2.569 123 S HA 0.418 4.888 4.470 -0.000 0.000 0.274 123 S C 0.078 174.774 174.600 0.159 0.000 1.353 123 S CA -0.529 57.786 58.200 0.191 0.000 1.023 123 S CB 0.810 64.201 63.200 0.317 0.000 0.876 123 S HN 0.552 nan 8.310 nan 0.000 0.540 124 S N 1.011 116.696 115.700 -0.025 0.000 2.592 124 S HA 0.643 5.113 4.470 -0.000 0.000 0.275 124 S C -1.832 172.580 174.600 -0.312 0.000 1.169 124 S CA -0.749 57.421 58.200 -0.049 0.000 0.958 124 S CB 0.131 63.272 63.200 -0.098 0.000 1.095 124 S HN 0.569 nan 8.310 nan 0.000 0.471 125 F N 2.267 122.251 119.950 0.057 0.000 2.551 125 F HA 0.757 5.284 4.527 -0.000 0.000 0.316 125 F C 0.410 176.233 175.800 0.038 0.000 1.089 125 F CA -0.713 57.322 58.000 0.059 0.000 0.915 125 F CB 2.035 41.090 39.000 0.092 0.000 1.186 125 F HN 0.670 nan 8.300 nan 0.000 0.456 126 A N 2.611 125.536 122.820 0.174 0.000 2.289 126 A HA 0.719 5.039 4.320 -0.000 0.000 0.298 126 A C -0.769 176.891 177.584 0.127 0.000 1.208 126 A CA -0.547 51.552 52.037 0.104 0.000 0.845 126 A CB 0.369 19.394 19.000 0.041 0.000 1.125 126 A HN 0.548 nan 8.150 nan 0.000 0.517 127 V N 3.256 123.227 119.914 0.095 0.000 2.617 127 V HA 0.798 4.918 4.120 -0.000 0.000 0.298 127 V C 0.304 176.426 176.094 0.046 0.000 1.048 127 V CA -0.425 61.919 62.300 0.074 0.000 0.964 127 V CB 1.251 33.108 31.823 0.056 0.000 1.004 127 V HN 1.121 nan 8.190 nan 0.000 0.466 128 R N 1.912 122.435 120.500 0.039 0.000 2.633 128 R HA 0.471 4.811 4.340 -0.000 0.000 0.255 128 R C -1.705 174.608 176.300 0.022 0.000 1.106 128 R CA -0.995 55.120 56.100 0.025 0.000 0.959 128 R CB 1.273 31.588 30.300 0.024 0.000 1.259 128 R HN 0.551 nan 8.270 nan 0.000 0.453 129 K N 2.364 122.771 120.400 0.012 0.000 2.249 129 K HA 0.415 4.735 4.320 -0.000 0.000 0.280 129 K C -0.690 175.919 176.600 0.015 0.000 1.033 129 K CA -0.673 55.620 56.287 0.010 0.000 0.946 129 K CB 0.984 33.484 32.500 -0.000 0.000 1.005 129 K HN 0.742 nan 8.250 nan 0.000 0.469 130 R N 0.765 121.278 120.500 0.022 0.000 2.523 130 R HA 0.503 4.843 4.340 -0.000 0.000 0.278 130 R C -0.446 175.868 176.300 0.024 0.000 1.150 130 R CA -0.277 55.835 56.100 0.020 0.000 0.987 130 R CB 0.553 30.865 30.300 0.020 0.000 1.232 130 R HN 0.584 nan 8.270 nan 0.000 0.424 131 A N 2.142 124.972 122.820 0.017 0.000 3.420 131 A HA -0.352 3.968 4.320 -0.000 0.000 0.269 131 A C 0.670 178.267 177.584 0.022 0.000 1.122 131 A CA 1.399 53.447 52.037 0.018 0.000 1.023 131 A CB -1.961 17.050 19.000 0.020 0.000 1.099 131 A HN 1.552 nan 8.150 nan 0.000 0.860 132 N N -1.242 117.472 118.700 0.023 0.000 2.471 132 N HA -0.176 4.564 4.740 -0.000 0.000 0.286 132 N C -0.182 175.356 175.510 0.046 0.000 1.327 132 N CA 1.755 54.819 53.050 0.022 0.000 0.657 132 N CB -0.849 37.644 38.487 0.010 0.000 0.901 132 N HN 1.345 nan 8.380 nan 0.000 0.531 133 D N 2.917 123.361 120.400 0.074 0.000 2.601 133 D HA 0.021 4.661 4.640 -0.000 0.000 0.350 133 D C 0.076 176.528 176.300 0.253 0.000 1.386 133 D CA 0.168 54.271 54.000 0.173 0.000 0.929 133 D CB -0.382 40.498 40.800 0.132 0.000 1.456 133 D HN 0.375 nan 8.370 nan 0.000 0.430 134 I N 1.039 121.671 120.570 0.104 0.000 8.399 134 I HA -0.186 3.983 4.170 -0.000 0.000 0.126 134 I C 0.082 176.274 176.117 0.125 0.000 1.785 134 I CA 0.753 62.102 61.300 0.082 0.000 2.148 134 I CB -0.977 37.027 38.000 0.006 0.000 3.696 134 I HN 0.336 nan 8.210 nan 0.000 0.202 135 A N 7.844 130.715 122.820 0.085 0.000 2.274 135 A HA 0.836 5.156 4.320 -0.000 0.000 0.309 135 A C -0.313 177.335 177.584 0.107 0.000 1.226 135 A CA -0.561 51.528 52.037 0.087 0.000 0.853 135 A CB 0.654 19.684 19.000 0.050 0.000 1.146 135 A HN 0.613 nan 8.150 nan 0.000 0.518 136 L N 2.540 123.856 121.223 0.156 0.000 2.287 136 L HA 0.466 4.805 4.340 -0.000 0.000 0.287 136 L C 0.255 177.340 176.870 0.359 0.000 1.022 136 L CA -0.384 54.594 54.840 0.231 0.000 0.814 136 L CB 1.584 43.721 42.059 0.130 0.000 1.217 136 L HN 0.785 nan 8.230 nan 0.000 0.420 137 K N 3.632 124.226 120.400 0.324 0.000 2.339 137 K HA 0.306 4.625 4.320 -0.000 0.000 0.264 137 K C -0.732 175.935 176.600 0.112 0.000 0.986 137 K CA -0.565 55.842 56.287 0.200 0.000 0.866 137 K CB 1.462 33.992 32.500 0.050 0.000 1.103 137 K HN 0.642 nan 8.250 nan 0.000 0.441 138 C N 5.471 124.781 119.300 0.016 0.000 2.648 138 C HA 0.074 4.534 4.460 -0.000 0.000 0.419 138 C C 1.873 176.673 174.990 -0.318 0.000 1.352 138 C CA -0.067 58.693 59.018 -0.430 0.000 1.816 138 C CB -0.278 27.320 27.740 -0.237 0.000 2.598 138 C HN 1.172 nan 8.230 nan 0.000 0.598 139 K N 3.581 123.710 120.400 -0.452 0.000 2.032 139 K HA -0.176 4.144 4.320 -0.000 0.000 0.209 139 K C 0.992 177.299 176.600 -0.488 0.000 1.048 139 K CA 2.229 58.239 56.287 -0.462 0.000 0.927 139 K CB -0.235 31.895 32.500 -0.616 0.000 0.712 139 K HN 0.883 nan 8.250 nan 0.000 0.441 140 Y N 0.886 121.081 120.300 -0.176 0.000 2.134 140 Y HA -0.180 4.370 4.550 -0.000 0.000 0.283 140 Y C 2.892 178.740 175.900 -0.087 0.000 1.108 140 Y CA 1.033 59.061 58.100 -0.121 0.000 1.096 140 Y CB -1.031 37.349 38.460 -0.133 0.000 1.005 140 Y HN 0.255 nan 8.280 nan 0.000 0.487 141 c N -0.237 118.418 118.600 0.090 0.000 2.385 141 c HA -0.250 4.320 4.570 -0.000 0.000 0.275 141 c C 1.462 175.563 174.090 0.018 0.000 1.207 141 c CA 0.997 57.371 56.329 0.075 0.000 1.760 141 c CB -1.384 41.223 42.510 0.162 0.000 2.051 141 c HN 0.714 nan 8.230 nan 0.000 0.467 142 E N -0.812 119.371 120.200 -0.029 0.000 3.413 142 E HA -0.166 4.184 4.350 -0.000 0.000 0.300 142 E C -0.457 176.095 176.600 -0.080 0.000 0.891 142 E CA 0.605 56.969 56.400 -0.060 0.000 1.050 142 E CB -0.639 29.031 29.700 -0.051 0.000 1.534 142 E HN 0.671 nan 8.360 nan 0.000 0.436 143 K N 0.983 121.326 120.400 -0.095 0.000 2.098 143 K HA 0.385 4.704 4.320 -0.000 0.000 0.261 143 K C -0.062 176.246 176.600 -0.487 0.000 0.987 143 K CA -0.257 55.857 56.287 -0.289 0.000 0.916 143 K CB 1.419 33.738 32.500 -0.303 0.000 1.039 143 K HN 0.126 nan 8.250 nan 0.000 0.455 144 E N 2.006 121.838 120.200 -0.615 0.000 2.176 144 E HA 0.427 4.777 4.350 -0.000 0.000 0.267 144 E C -1.310 174.928 176.600 -0.603 0.000 0.893 144 E CA -0.482 55.655 56.400 -0.438 0.000 0.761 144 E CB 0.665 30.261 29.700 -0.174 0.000 1.133 144 E HN 0.275 nan 8.360 nan 0.000 0.409 145 F N 1.088 121.091 119.950 0.089 0.000 2.631 145 F HA 0.404 4.931 4.527 0.000 0.000 0.328 145 F C 0.472 176.284 175.800 0.020 0.000 1.067 145 F CA -1.225 56.802 58.000 0.046 0.000 0.969 145 F CB 1.337 40.361 39.000 0.041 0.000 1.332 145 F HN 0.295 nan 8.300 nan 0.000 0.490 146 S N -0.533 115.283 115.700 0.193 0.000 2.576 146 S HA 0.080 4.550 4.470 -0.000 0.000 0.276 146 S C 1.138 175.744 174.600 0.010 0.000 1.339 146 S CA -0.127 58.111 58.200 0.065 0.000 1.039 146 S CB 0.137 63.323 63.200 -0.024 0.000 0.902 146 S HN 0.824 nan 8.310 nan 0.000 0.516 147 H N 3.429 122.503 119.070 0.007 0.000 2.489 147 H HA 0.032 4.588 4.556 -0.000 0.000 0.295 147 H C 1.357 176.649 175.328 -0.060 0.000 1.082 147 H CA 1.971 57.987 56.048 -0.053 0.000 1.295 147 H CB -0.253 29.464 29.762 -0.074 0.000 1.380 147 H HN 0.561 nan 8.280 nan 0.000 0.548 148 N N 0.273 118.546 118.700 -0.711 0.000 2.446 148 N HA -0.030 4.709 4.740 -0.000 0.000 0.179 148 N C 1.413 176.799 175.510 -0.207 0.000 1.054 148 N CA 0.992 53.757 53.050 -0.475 0.000 0.905 148 N CB 0.494 38.706 38.487 -0.457 0.000 0.973 148 N HN 0.369 nan 8.380 nan 0.000 0.448 149 V N 0.024 119.847 119.914 -0.151 0.000 2.575 149 V HA -0.021 4.099 4.120 -0.000 0.000 0.242 149 V C 2.378 178.374 176.094 -0.162 0.000 1.045 149 V CA 0.596 62.827 62.300 -0.114 0.000 1.065 149 V CB -0.237 31.557 31.823 -0.049 0.000 0.717 149 V HN -0.055 nan 8.190 nan 0.000 0.467 150 V N 0.275 120.088 119.914 -0.168 0.000 2.295 150 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 150 V C 2.319 178.315 176.094 -0.163 0.000 1.049 150 V CA 1.940 64.100 62.300 -0.232 0.000 1.024 150 V CB -0.526 31.122 31.823 -0.292 0.000 0.648 150 V HN 0.425 nan 8.190 nan 0.000 0.447 151 L N -0.188 120.969 121.223 -0.109 0.000 2.217 151 L HA -0.049 4.291 4.340 -0.000 0.000 0.211 151 L C 2.739 179.591 176.870 -0.030 0.000 1.107 151 L CA 0.932 55.747 54.840 -0.042 0.000 0.783 151 L CB -0.810 41.254 42.059 0.008 0.000 0.919 151 L HN 0.366 nan 8.230 nan 0.000 0.442 152 A N 0.576 123.361 122.820 -0.060 0.000 1.896 152 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 152 A C 1.000 178.566 177.584 -0.031 0.000 1.206 152 A CA 2.073 54.083 52.037 -0.045 0.000 0.647 152 A CB -0.649 18.314 19.000 -0.062 0.000 0.828 152 A HN 0.505 nan 8.150 nan 0.000 0.455 153 N N 0.000 118.672 118.700 -0.047 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.027 53.050 -0.038 0.000 0.885 153 N CB 0.000 38.455 38.487 -0.054 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667