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 1ywh_1_C DATA FIRST_RESID 1 DATA SEQUENCE LRcMQcKTNG DcRVEEcALG QDLcRTTIVR LWEEGEELEL VEKScTHSEK DATA SEQUENCE TNRTLSYRTG LKITSLTEVV cGLDLcNQGN XXXXXXXXXX RYLEcIScGS DATA SEQUENCE SDMScERGRH QSLQcRSPEE QcLDVVTHWI QXXXXXXPKD DRHLRGcGYL DATA SEQUENCE PGcPGSNGFH NNDTFHFLKc cNTTKcNEGP ILELENLPQN GRQcYScKGQ DATA SEQUENCE STHGcSSEET FLIDcRGPMN QcLVATGTHE PKNQSYMVRG cATASMcQHA DATA SEQUENCE HLGDAFSMNH IDVSccTKSG cNHPD 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.861 176.870 -0.014 0.000 1.165 1 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 1 L CB 0.000 42.051 42.059 -0.014 0.000 0.961 2 R N 2.091 122.584 120.500 -0.013 0.000 2.514 2 R HA 0.775 5.115 4.340 0.000 0.000 0.301 2 R C -1.117 175.174 176.300 -0.015 0.000 0.962 2 R CA -0.348 55.743 56.100 -0.014 0.000 0.882 2 R CB 1.962 32.255 30.300 -0.011 0.000 1.143 2 R HN 0.500 nan 8.270 nan 0.000 0.452 3 c N 2.113 120.703 118.600 -0.017 0.000 2.971 3 c HA 0.523 5.094 4.570 0.000 0.000 0.310 3 c C -0.480 173.600 174.090 -0.016 0.000 1.285 3 c CA -1.098 55.221 56.329 -0.017 0.000 1.593 3 c CB 1.844 44.341 42.510 -0.021 0.000 2.076 3 c HN 0.651 nan 8.230 nan 0.000 0.472 4 M N 2.343 121.935 119.600 -0.014 0.000 2.200 4 M HA 0.269 4.750 4.480 0.000 0.000 0.355 4 M C -0.068 176.223 176.300 -0.015 0.000 1.283 4 M CA 0.486 55.778 55.300 -0.014 0.000 1.124 4 M CB -0.201 32.392 32.600 -0.012 0.000 1.625 4 M HN 0.744 nan 8.290 nan 0.000 0.463 5 Q N 2.944 122.735 119.800 -0.015 0.000 2.413 5 Q HA 0.418 4.758 4.340 0.000 0.000 0.258 5 Q C -1.790 174.202 176.000 -0.013 0.000 1.037 5 Q CA -0.313 55.480 55.803 -0.015 0.000 0.764 5 Q CB 0.925 29.653 28.738 -0.016 0.000 1.217 5 Q HN 0.817 nan 8.270 nan 0.000 0.490 6 c N 4.283 122.876 118.600 -0.013 0.000 2.379 6 c HA 0.503 5.074 4.570 0.000 0.000 0.323 6 c C -0.066 174.017 174.090 -0.012 0.000 1.262 6 c CA -0.886 55.436 56.329 -0.012 0.000 1.581 6 c CB 1.174 43.675 42.510 -0.013 0.000 2.221 6 c HN 0.827 nan 8.230 nan 0.000 0.497 7 K N 0.424 120.817 120.400 -0.011 0.000 2.120 7 K HA 0.224 4.544 4.320 0.000 0.000 0.245 7 K C 1.383 177.975 176.600 -0.014 0.000 1.024 7 K CA -0.115 56.165 56.287 -0.011 0.000 0.906 7 K CB 0.398 32.892 32.500 -0.010 0.000 1.051 7 K HN 0.755 nan 8.250 nan 0.000 0.491 8 T N -0.453 114.092 114.554 -0.014 0.000 3.051 8 T HA -0.094 4.256 4.350 0.000 0.000 0.269 8 T C 0.902 175.591 174.700 -0.020 0.000 1.127 8 T CA 1.637 63.726 62.100 -0.018 0.000 1.107 8 T CB -0.620 68.238 68.868 -0.017 0.000 0.898 8 T HN 0.723 nan 8.240 nan 0.000 0.517 9 N N -0.755 117.935 118.700 -0.017 0.000 2.280 9 N HA 0.307 5.048 4.740 0.000 0.000 0.192 9 N C 1.357 176.857 175.510 -0.016 0.000 1.109 9 N CA 0.198 53.238 53.050 -0.017 0.000 0.855 9 N CB 0.196 38.675 38.487 -0.014 0.000 0.974 9 N HN 0.356 nan 8.380 nan 0.000 0.482 10 G N 1.381 110.172 108.800 -0.016 0.000 2.136 10 G HA2 -0.282 3.678 3.960 0.000 0.000 0.242 10 G HA3 -0.282 3.678 3.960 0.000 0.000 0.242 10 G C -0.568 174.324 174.900 -0.013 0.000 0.989 10 G CA 0.206 45.297 45.100 -0.016 0.000 0.682 10 G HN 0.597 nan 8.290 nan 0.000 0.522 11 D N 0.617 121.010 120.400 -0.012 0.000 2.365 11 D HA 0.518 5.159 4.640 0.000 0.000 0.237 11 D C 0.504 176.797 176.300 -0.010 0.000 1.190 11 D CA -0.309 53.685 54.000 -0.010 0.000 0.867 11 D CB -0.104 40.690 40.800 -0.009 0.000 1.050 11 D HN 0.237 nan 8.370 nan 0.000 0.491 12 c N 4.379 122.973 118.600 -0.010 0.000 2.435 12 c HA 0.812 5.382 4.570 0.000 0.000 0.333 12 c C 0.051 174.136 174.090 -0.009 0.000 1.202 12 c CA -0.891 55.432 56.329 -0.010 0.000 1.830 12 c CB 1.004 43.508 42.510 -0.011 0.000 2.326 12 c HN 0.697 nan 8.230 nan 0.000 0.507 13 R N 0.814 121.308 120.500 -0.010 0.000 2.808 13 R HA 0.783 5.123 4.340 0.000 0.000 0.272 13 R C -1.756 174.537 176.300 -0.011 0.000 0.995 13 R CA -0.717 55.377 56.100 -0.010 0.000 0.917 13 R CB 0.628 30.922 30.300 -0.009 0.000 1.217 13 R HN 0.330 nan 8.270 nan 0.000 0.471 14 V N 1.487 121.395 119.914 -0.010 0.000 2.479 14 V HA 0.057 4.177 4.120 0.000 0.000 0.281 14 V C 0.346 176.433 176.094 -0.012 0.000 1.031 14 V CA 0.245 62.539 62.300 -0.011 0.000 1.038 14 V CB 0.727 32.544 31.823 -0.009 0.000 0.981 14 V HN 0.746 nan 8.190 nan 0.000 0.478 15 E N 4.251 124.442 120.200 -0.014 0.000 2.191 15 E HA 0.349 4.699 4.350 0.000 0.000 0.274 15 E C -0.589 176.001 176.600 -0.018 0.000 0.948 15 E CA -0.662 55.727 56.400 -0.017 0.000 0.802 15 E CB 1.207 30.895 29.700 -0.021 0.000 1.137 15 E HN 0.698 nan 8.360 nan 0.000 0.397 16 E N 3.134 123.324 120.200 -0.017 0.000 2.081 16 E HA 0.183 4.534 4.350 0.000 0.000 0.281 16 E C -0.727 175.859 176.600 -0.023 0.000 0.986 16 E CA -0.662 55.728 56.400 -0.018 0.000 0.796 16 E CB 0.843 30.535 29.700 -0.014 0.000 1.085 16 E HN 0.551 nan 8.360 nan 0.000 0.398 17 c N 3.355 121.938 118.600 -0.028 0.000 2.538 17 c HA 0.133 4.703 4.570 0.000 0.000 0.408 17 c C 1.245 175.316 174.090 -0.032 0.000 1.421 17 c CA -0.363 55.943 56.329 -0.039 0.000 1.642 17 c CB -1.140 41.346 42.510 -0.040 0.000 2.553 17 c HN 0.715 nan 8.230 nan 0.000 0.604 18 A N 4.613 127.410 122.820 -0.038 0.000 2.327 18 A HA 0.440 4.760 4.320 0.000 0.000 0.255 18 A C 0.429 177.999 177.584 -0.023 0.000 1.099 18 A CA -0.417 51.603 52.037 -0.027 0.000 0.801 18 A CB 0.094 19.079 19.000 -0.025 0.000 1.062 18 A HN 0.897 nan 8.150 nan 0.000 0.496 19 L N 0.588 121.804 121.223 -0.011 0.000 2.605 19 L HA 0.152 4.492 4.340 0.000 0.000 0.296 19 L C 1.547 178.418 176.870 0.001 0.000 1.255 19 L CA 2.559 57.398 54.840 -0.003 0.000 0.879 19 L CB -0.363 41.698 42.059 0.003 0.000 1.124 19 L HN 1.591 nan 8.230 nan 0.000 0.507 20 G N 3.598 112.402 108.800 0.007 0.000 2.212 20 G HA2 -0.303 3.657 3.960 0.000 0.000 0.266 20 G HA3 -0.303 3.657 3.960 0.000 0.000 0.266 20 G C 0.453 175.361 174.900 0.013 0.000 0.978 20 G CA 0.423 45.535 45.100 0.021 0.000 0.632 20 G HN 0.675 nan 8.290 nan 0.000 0.537 21 Q N 0.790 120.575 119.800 -0.024 0.000 2.569 21 Q HA 0.381 4.721 4.340 0.000 0.000 0.226 21 Q C -0.951 175.026 176.000 -0.038 0.000 1.136 21 Q CA -0.387 55.377 55.803 -0.064 0.000 0.947 21 Q CB 0.808 29.468 28.738 -0.130 0.000 1.218 21 Q HN 0.199 nan 8.270 nan 0.000 0.547 22 D N 2.792 123.184 120.400 -0.014 0.000 2.892 22 D HA 0.312 4.952 4.640 0.000 0.000 0.291 22 D C -0.598 175.700 176.300 -0.003 0.000 1.341 22 D CA 0.183 54.179 54.000 -0.007 0.000 0.844 22 D CB 0.489 41.289 40.800 0.001 0.000 1.093 22 D HN 0.368 nan 8.370 nan 0.000 0.480 23 L N -0.360 120.856 121.223 -0.011 0.000 2.466 23 L HA 0.459 4.799 4.340 0.000 0.000 0.258 23 L C -0.434 176.427 176.870 -0.015 0.000 0.973 23 L CA -0.842 53.995 54.840 -0.005 0.000 0.826 23 L CB 2.501 44.566 42.059 0.010 0.000 1.372 23 L HN -0.066 nan 8.230 nan 0.000 0.409 24 c N 1.189 119.783 118.600 -0.010 0.000 2.347 24 c HA 0.795 5.365 4.570 0.000 0.000 0.366 24 c C 0.116 174.203 174.090 -0.005 0.000 1.241 24 c CA -0.505 55.817 56.329 -0.012 0.000 2.360 24 c CB 1.289 43.793 42.510 -0.011 0.000 2.290 24 c HN 0.811 nan 8.230 nan 0.000 0.587 25 R N 0.262 120.758 120.500 -0.007 0.000 2.604 25 R HA 0.509 4.849 4.340 0.000 0.000 0.270 25 R C -2.049 174.249 176.300 -0.004 0.000 1.052 25 R CA -0.044 56.056 56.100 -0.000 0.000 0.902 25 R CB 1.747 32.051 30.300 0.006 0.000 1.233 25 R HN 0.777 nan 8.270 nan 0.000 0.455 26 T N 2.593 117.146 114.554 -0.003 0.000 2.881 26 T HA 0.370 4.721 4.350 0.000 0.000 0.291 26 T C -1.055 173.641 174.700 -0.006 0.000 0.990 26 T CA -0.306 61.790 62.100 -0.007 0.000 0.976 26 T CB 1.633 70.496 68.868 -0.009 0.000 0.970 26 T HN 0.501 nan 8.240 nan 0.000 0.438 27 T N 4.277 118.826 114.554 -0.007 0.000 2.786 27 T HA 0.614 4.964 4.350 0.000 0.000 0.283 27 T C -0.251 174.440 174.700 -0.014 0.000 0.992 27 T CA -0.430 61.666 62.100 -0.008 0.000 0.954 27 T CB 0.412 69.278 68.868 -0.004 0.000 0.934 27 T HN 0.427 nan 8.240 nan 0.000 0.440 28 I N 3.354 123.913 120.570 -0.018 0.000 2.418 28 I HA 0.460 4.630 4.170 0.000 0.000 0.287 28 I C -0.593 175.506 176.117 -0.030 0.000 1.008 28 I CA -1.020 60.264 61.300 -0.027 0.000 1.104 28 I CB 1.937 39.918 38.000 -0.031 0.000 1.264 28 I HN 0.269 nan 8.210 nan 0.000 0.438 29 V N 6.714 126.605 119.914 -0.037 0.000 2.417 29 V HA 0.494 4.614 4.120 0.000 0.000 0.291 29 V C -0.086 175.964 176.094 -0.073 0.000 1.024 29 V CA -0.713 61.562 62.300 -0.042 0.000 0.861 29 V CB 1.629 33.435 31.823 -0.028 0.000 0.985 29 V HN 0.646 nan 8.190 nan 0.000 0.436 30 R N 5.112 125.556 120.500 -0.092 0.000 2.337 30 R HA 0.637 4.977 4.340 0.000 0.000 0.319 30 R C -1.310 174.886 176.300 -0.173 0.000 0.954 30 R CA -0.674 55.331 56.100 -0.157 0.000 0.840 30 R CB 1.274 31.481 30.300 -0.154 0.000 1.164 30 R HN 0.412 nan 8.270 nan 0.000 0.472 31 L N 1.356 122.454 121.223 -0.208 0.000 2.335 31 L HA 0.521 4.861 4.340 0.000 0.000 0.268 31 L C -0.356 176.309 176.870 -0.341 0.000 1.016 31 L CA -1.020 53.736 54.840 -0.140 0.000 0.805 31 L CB 0.500 42.533 42.059 -0.043 0.000 1.311 31 L HN 0.578 nan 8.230 nan 0.000 0.456 32 W N 0.582 121.866 121.300 -0.026 0.000 2.336 32 W HA 0.501 5.161 4.660 0.001 0.000 0.315 32 W C -0.145 176.374 176.519 -0.001 0.000 1.016 32 W CA -0.261 57.076 57.345 -0.014 0.000 1.318 32 W CB 1.057 30.507 29.460 -0.016 0.000 1.247 32 W HN 0.354 nan 8.180 nan 0.000 0.414 33 E N 2.997 123.277 120.200 0.134 0.000 2.158 33 E HA 0.283 4.633 4.350 0.000 0.000 0.271 33 E C 0.202 176.870 176.600 0.113 0.000 0.911 33 E CA -0.332 56.129 56.400 0.101 0.000 0.767 33 E CB 1.751 31.473 29.700 0.037 0.000 1.120 33 E HN 0.570 nan 8.360 nan 0.000 0.405 34 E N 1.397 121.661 120.200 0.107 0.000 3.679 34 E HA -0.338 4.013 4.350 0.000 0.000 0.309 34 E C 0.960 177.637 176.600 0.128 0.000 1.318 34 E CA 1.332 57.788 56.400 0.093 0.000 1.822 34 E CB -1.169 28.572 29.700 0.068 0.000 1.689 34 E HN 0.658 nan 8.360 nan 0.000 0.355 35 G N 0.414 109.303 108.800 0.149 0.000 2.797 35 G HA2 0.215 4.175 3.960 0.000 0.000 0.209 35 G HA3 0.215 4.175 3.960 0.000 0.000 0.209 35 G C -0.113 174.983 174.900 0.326 0.000 1.080 35 G CA -0.073 45.151 45.100 0.207 0.000 0.897 35 G HN 0.090 nan 8.290 nan 0.000 0.641 36 E N 1.005 121.316 120.200 0.186 0.000 2.383 36 E HA 0.336 4.686 4.350 0.000 0.000 0.264 36 E C -0.155 176.360 176.600 -0.142 0.000 1.050 36 E CA -0.174 56.263 56.400 0.062 0.000 0.896 36 E CB 1.101 30.798 29.700 -0.005 0.000 0.982 36 E HN 0.290 nan 8.360 nan 0.000 0.424 37 E N 3.238 123.140 120.200 -0.497 0.000 2.089 37 E HA 0.146 4.496 4.350 0.000 0.000 0.284 37 E C -0.502 175.785 176.600 -0.521 0.000 1.023 37 E CA -0.288 55.495 56.400 -1.028 0.000 0.819 37 E CB 0.495 29.448 29.700 -1.245 0.000 1.076 37 E HN 0.413 nan 8.360 nan 0.000 0.396 38 L N 3.713 124.673 121.223 -0.438 0.000 2.600 38 L HA 0.377 4.717 4.340 0.000 0.000 0.221 38 L C 0.012 176.733 176.870 -0.247 0.000 1.197 38 L CA 0.163 54.850 54.840 -0.255 0.000 0.838 38 L CB 0.667 42.625 42.059 -0.168 0.000 1.474 38 L HN 0.660 nan 8.230 nan 0.000 0.514 39 E N 0.530 120.634 120.200 -0.159 0.000 2.647 39 E HA 0.274 4.624 4.350 0.000 0.000 0.320 39 E C -2.059 174.491 176.600 -0.084 0.000 0.951 39 E CA -0.625 55.699 56.400 -0.126 0.000 0.809 39 E CB 0.917 30.546 29.700 -0.118 0.000 1.295 39 E HN 0.146 nan 8.360 nan 0.000 0.407 40 L N 4.040 125.223 121.223 -0.068 0.000 2.341 40 L HA 0.574 4.914 4.340 0.000 0.000 0.278 40 L C -0.679 176.168 176.870 -0.039 0.000 1.005 40 L CA -1.032 53.780 54.840 -0.047 0.000 0.818 40 L CB 1.599 43.636 42.059 -0.036 0.000 1.259 40 L HN 0.413 nan 8.230 nan 0.000 0.418 41 V N 2.891 122.786 119.914 -0.033 0.000 2.409 41 V HA 0.502 4.623 4.120 0.000 0.000 0.291 41 V C -0.147 175.934 176.094 -0.020 0.000 1.020 41 V CA -0.748 61.536 62.300 -0.027 0.000 0.848 41 V CB 2.053 33.859 31.823 -0.028 0.000 0.990 41 V HN 0.748 nan 8.190 nan 0.000 0.430 42 E N 3.959 124.149 120.200 -0.016 0.000 2.210 42 E HA 0.597 4.947 4.350 0.000 0.000 0.266 42 E C -1.184 175.410 176.600 -0.011 0.000 0.883 42 E CA -0.774 55.619 56.400 -0.013 0.000 0.761 42 E CB 1.732 31.426 29.700 -0.009 0.000 1.156 42 E HN 0.632 nan 8.360 nan 0.000 0.412 43 K N 1.676 122.069 120.400 -0.012 0.000 2.375 43 K HA 0.587 4.907 4.320 0.000 0.000 0.249 43 K C -1.113 175.479 176.600 -0.013 0.000 0.942 43 K CA -0.778 55.502 56.287 -0.012 0.000 0.806 43 K CB 2.086 34.578 32.500 -0.013 0.000 1.227 43 K HN 0.609 nan 8.250 nan 0.000 0.430 44 S N -0.055 115.635 115.700 -0.016 0.000 2.656 44 S HA 0.251 4.721 4.470 0.000 0.000 0.265 44 S C -0.825 173.755 174.600 -0.033 0.000 1.110 44 S CA -0.989 57.197 58.200 -0.024 0.000 0.821 44 S CB 0.250 63.435 63.200 -0.024 0.000 1.099 44 S HN 0.652 nan 8.310 nan 0.000 0.471 45 c N 1.625 120.196 118.600 -0.049 0.000 2.676 45 c HA 0.797 5.367 4.570 0.000 0.000 0.416 45 c C 0.971 174.992 174.090 -0.115 0.000 1.299 45 c CA 0.348 56.634 56.329 -0.071 0.000 2.048 45 c CB 0.167 42.629 42.510 -0.079 0.000 2.713 45 c HN 0.905 nan 8.230 nan 0.000 0.624 46 T N 0.438 114.915 114.554 -0.127 0.000 2.843 46 T HA 0.417 4.768 4.350 0.000 0.000 0.302 46 T C -0.901 173.694 174.700 -0.175 0.000 1.232 46 T CA -0.620 61.378 62.100 -0.170 0.000 1.009 46 T CB 0.581 69.449 68.868 -0.001 0.000 1.254 46 T HN 0.763 nan 8.240 nan 0.000 0.504 47 H N 0.864 119.939 119.070 0.008 0.000 2.852 47 H HA 0.248 4.804 4.556 0.000 0.000 0.362 47 H C 1.477 176.811 175.328 0.010 0.000 1.122 47 H CA 0.137 56.191 56.048 0.009 0.000 1.419 47 H CB 0.461 30.231 29.762 0.012 0.000 1.401 47 H HN 0.429 nan 8.280 nan 0.000 0.609 48 S N 0.768 116.537 115.700 0.115 0.000 2.481 48 S HA -0.110 4.360 4.470 0.000 0.000 0.231 48 S C 1.361 176.000 174.600 0.066 0.000 0.996 48 S CA 0.831 59.070 58.200 0.066 0.000 0.942 48 S CB -0.051 63.176 63.200 0.046 0.000 0.768 48 S HN 0.636 nan 8.310 nan 0.000 0.520 49 E N 0.753 121.002 120.200 0.081 0.000 2.299 49 E HA 0.062 4.412 4.350 0.000 0.000 0.193 49 E C 0.449 177.085 176.600 0.061 0.000 0.998 49 E CA 0.293 56.729 56.400 0.059 0.000 0.851 49 E CB 0.204 29.930 29.700 0.043 0.000 0.795 49 E HN 0.341 nan 8.360 nan 0.000 0.492 50 K N 1.650 122.096 120.400 0.076 0.000 2.397 50 K HA 0.030 4.350 4.320 0.000 0.000 0.265 50 K C 0.417 177.043 176.600 0.042 0.000 0.982 50 K CA 0.716 57.040 56.287 0.062 0.000 0.931 50 K CB 0.803 33.354 32.500 0.086 0.000 0.943 50 K HN 0.098 nan 8.250 nan 0.000 0.501 51 T N -1.382 113.185 114.554 0.022 0.000 2.778 51 T HA 0.273 4.623 4.350 0.000 0.000 0.293 51 T C -0.371 174.345 174.700 0.027 0.000 1.144 51 T CA -1.139 60.978 62.100 0.029 0.000 1.010 51 T CB 0.809 69.697 68.868 0.033 0.000 1.325 51 T HN 0.332 nan 8.240 nan 0.000 0.515 52 N N 2.281 121.021 118.700 0.065 0.000 2.458 52 N HA 0.317 5.057 4.740 0.000 0.000 0.258 52 N C 0.162 175.734 175.510 0.103 0.000 1.219 52 N CA -0.188 52.911 53.050 0.082 0.000 0.902 52 N CB 0.204 38.749 38.487 0.096 0.000 1.076 52 N HN 0.725 nan 8.380 nan 0.000 0.455 53 R N -0.596 119.935 120.500 0.052 0.000 2.764 53 R HA 0.748 5.088 4.340 0.000 0.000 0.270 53 R C -1.196 175.125 176.300 0.035 0.000 1.014 53 R CA -0.726 55.382 56.100 0.014 0.000 0.904 53 R CB 1.460 31.676 30.300 -0.140 0.000 1.236 53 R HN 0.422 nan 8.270 nan 0.000 0.466 54 T N 0.768 115.344 114.554 0.037 0.000 2.957 54 T HA 0.490 4.841 4.350 0.000 0.000 0.336 54 T C -1.950 172.774 174.700 0.040 0.000 1.462 54 T CA -0.663 61.462 62.100 0.041 0.000 1.073 54 T CB 1.464 70.366 68.868 0.056 0.000 1.319 54 T HN 0.505 nan 8.240 nan 0.000 0.485 55 L N 2.696 123.944 121.223 0.041 0.000 2.455 55 L HA 0.793 5.133 4.340 0.000 0.000 0.264 55 L C -1.070 175.841 176.870 0.070 0.000 0.968 55 L CA -0.470 54.415 54.840 0.076 0.000 0.827 55 L CB 2.225 44.349 42.059 0.107 0.000 1.317 55 L HN 0.726 nan 8.230 nan 0.000 0.407 56 S N 2.545 118.303 115.700 0.098 0.000 2.541 56 S HA 0.812 5.282 4.470 0.000 0.000 0.280 56 S C -1.774 172.927 174.600 0.169 0.000 1.112 56 S CA -0.460 57.765 58.200 0.041 0.000 0.925 56 S CB 1.985 65.187 63.200 0.002 0.000 1.067 56 S HN 0.550 nan 8.310 nan 0.000 0.479 57 Y N -0.676 119.648 120.300 0.039 0.000 2.624 57 Y HA 0.622 5.172 4.550 0.000 0.000 0.334 57 Y C -0.723 175.200 175.900 0.038 0.000 1.155 57 Y CA -1.372 56.750 58.100 0.036 0.000 1.046 57 Y CB 0.755 39.237 38.460 0.037 0.000 1.316 57 Y HN 0.446 nan 8.280 nan 0.000 0.457 58 R N 0.731 121.346 120.500 0.191 0.000 2.491 58 R HA 0.282 4.623 4.340 0.000 0.000 0.283 58 R C 0.196 176.562 176.300 0.109 0.000 1.072 58 R CA 0.864 57.014 56.100 0.082 0.000 1.048 58 R CB 1.122 31.463 30.300 0.069 0.000 0.983 58 R HN 1.031 nan 8.270 nan 0.000 0.450 59 T N -0.215 114.329 114.554 -0.016 0.000 3.130 59 T HA 0.231 4.581 4.350 0.000 0.000 0.288 59 T C 0.608 175.236 174.700 -0.119 0.000 0.936 59 T CA 0.492 62.584 62.100 -0.013 0.000 0.897 59 T CB 0.495 69.381 68.868 0.031 0.000 1.178 59 T HN 0.734 nan 8.240 nan 0.000 0.543 60 G N -0.800 107.892 108.800 -0.180 0.000 4.470 60 G HA2 0.440 4.401 3.960 0.000 0.000 0.220 60 G HA3 0.440 4.401 3.960 0.000 0.000 0.220 60 G C 0.821 175.581 174.900 -0.234 0.000 0.780 60 G CA 0.712 45.688 45.100 -0.208 0.000 0.977 60 G HN 1.443 nan 8.290 nan 0.000 0.749 61 L N -1.136 119.960 121.223 -0.212 0.000 2.614 61 L HA -0.096 4.244 4.340 0.000 0.000 0.457 61 L C 0.905 177.620 176.870 -0.258 0.000 0.720 61 L CA 2.252 56.984 54.840 -0.178 0.000 2.903 61 L CB -2.036 nan 42.059 nan 0.000 0.873 61 L HN 0.526 nan 8.230 nan 0.000 0.686 62 K N 0.728 120.810 120.400 -0.530 0.000 2.350 62 K HA 0.735 5.055 4.320 0.000 0.000 0.279 62 K C -0.307 176.050 176.600 -0.406 0.000 1.027 62 K CA 0.187 55.947 56.287 -0.880 0.000 0.969 62 K CB 1.414 32.533 32.500 -2.302 0.000 0.954 62 K HN 0.593 nan 8.250 nan 0.000 0.474 63 I N 1.928 122.513 120.570 0.025 0.000 2.406 63 I HA 0.110 4.280 4.170 0.000 0.000 0.290 63 I C -0.136 176.075 176.117 0.157 0.000 0.999 63 I CA -0.487 60.843 61.300 0.051 0.000 1.124 63 I CB 2.133 40.154 38.000 0.036 0.000 1.289 63 I HN 0.537 nan 8.210 nan 0.000 0.441 64 T N 4.165 118.654 114.554 -0.107 0.000 2.832 64 T HA 0.339 4.689 4.350 0.000 0.000 0.296 64 T C -0.182 174.335 174.700 -0.304 0.000 0.968 64 T CA -0.227 61.735 62.100 -0.230 0.000 1.107 64 T CB 0.957 69.496 68.868 -0.548 0.000 0.916 64 T HN 0.491 nan 8.240 nan 0.000 0.517 65 S N 2.412 118.021 115.700 -0.152 0.000 2.541 65 S HA 0.716 5.186 4.470 0.000 0.000 0.280 65 S C -1.571 172.996 174.600 -0.057 0.000 1.112 65 S CA -0.827 57.317 58.200 -0.093 0.000 0.925 65 S CB 0.591 63.760 63.200 -0.051 0.000 1.067 65 S HN 0.391 nan 8.310 nan 0.000 0.479 66 L N 2.926 124.135 121.223 -0.023 0.000 2.386 66 L HA 0.652 4.992 4.340 0.000 0.000 0.271 66 L C -0.410 176.458 176.870 -0.004 0.000 0.993 66 L CA -0.463 54.374 54.840 -0.005 0.000 0.819 66 L CB 1.153 43.225 42.059 0.021 0.000 1.294 66 L HN 0.633 nan 8.230 nan 0.000 0.414 67 T N 1.567 116.117 114.554 -0.008 0.000 3.187 67 T HA 0.257 4.608 4.350 0.000 0.000 0.328 67 T C -0.335 174.363 174.700 -0.003 0.000 0.951 67 T CA -0.483 61.615 62.100 -0.005 0.000 1.049 67 T CB 1.301 70.163 68.868 -0.011 0.000 1.015 67 T HN 0.417 nan 8.240 nan 0.000 0.461 68 E N 2.737 122.938 120.200 0.002 0.000 2.081 68 E HA 0.459 4.809 4.350 0.000 0.000 0.281 68 E C 0.068 176.673 176.600 0.009 0.000 0.986 68 E CA -0.520 55.882 56.400 0.003 0.000 0.796 68 E CB 1.344 31.044 29.700 -0.000 0.000 1.085 68 E HN 0.524 nan 8.360 nan 0.000 0.398 69 V N 1.092 121.009 119.914 0.006 0.000 2.881 69 V HA 0.760 4.880 4.120 0.000 0.000 0.316 69 V C -0.429 175.670 176.094 0.008 0.000 1.070 69 V CA -0.567 61.738 62.300 0.008 0.000 0.976 69 V CB 2.025 33.848 31.823 0.001 0.000 1.038 69 V HN 0.329 nan 8.190 nan 0.000 0.446 70 V N 2.593 122.514 119.914 0.011 0.000 2.971 70 V HA 0.842 4.962 4.120 0.000 0.000 0.309 70 V C -0.559 175.541 176.094 0.010 0.000 1.130 70 V CA 0.269 62.576 62.300 0.012 0.000 0.964 70 V CB 2.034 33.870 31.823 0.021 0.000 1.029 70 V HN 1.702 nan 8.190 nan 0.000 0.427 71 c N 1.249 119.853 118.600 0.007 0.000 3.283 71 c HA 0.769 5.339 4.570 0.000 0.000 0.359 71 c C 0.419 174.510 174.090 0.002 0.000 1.160 71 c CA -0.083 56.248 56.329 0.004 0.000 1.232 71 c CB 1.090 43.600 42.510 0.000 0.000 1.571 71 c HN 1.252 nan 8.230 nan 0.000 0.522 72 G N 1.342 110.143 108.800 0.002 0.000 3.993 72 G HA2 0.498 4.458 3.960 0.000 0.000 0.294 72 G HA3 0.498 4.458 3.960 0.000 0.000 0.294 72 G C -0.580 174.320 174.900 -0.001 0.000 1.043 72 G CA 0.062 45.163 45.100 0.001 0.000 0.839 72 G HN 0.579 nan 8.290 nan 0.000 0.516 73 L N 0.561 121.783 121.223 -0.002 0.000 2.331 73 L HA 0.410 4.750 4.340 0.000 0.000 0.275 73 L C -0.002 176.865 176.870 -0.005 0.000 1.022 73 L CA -1.486 53.352 54.840 -0.003 0.000 0.812 73 L CB 1.563 43.621 42.059 -0.003 0.000 1.257 73 L HN 0.221 nan 8.230 nan 0.000 0.435 74 D N 3.025 123.422 120.400 -0.005 0.000 3.061 74 D HA -0.109 4.531 4.640 0.000 0.000 0.226 74 D C 0.846 177.142 176.300 -0.007 0.000 1.168 74 D CA 0.755 54.751 54.000 -0.006 0.000 0.822 74 D CB 0.146 40.943 40.800 -0.006 0.000 1.152 74 D HN 0.527 nan 8.370 nan 0.000 0.555 75 L N 2.166 123.384 121.223 -0.008 0.000 4.179 75 L HA -0.398 3.942 4.340 0.000 0.000 0.418 75 L C 1.910 178.775 176.870 -0.008 0.000 1.168 75 L CA 0.450 55.285 54.840 -0.009 0.000 0.972 75 L CB -2.545 39.509 42.059 -0.008 0.000 2.005 75 L HN 0.769 nan 8.230 nan 0.000 0.935 76 c N -3.485 115.110 118.600 -0.007 0.000 2.443 76 c HA -0.083 4.488 4.570 0.000 0.000 0.290 76 c C 1.915 176.001 174.090 -0.007 0.000 1.476 76 c CA 0.810 57.136 56.329 -0.006 0.000 1.772 76 c CB -1.565 40.942 42.510 -0.005 0.000 1.714 76 c HN 0.679 nan 8.230 nan 0.000 0.562 77 N N 0.484 119.179 118.700 -0.008 0.000 2.573 77 N HA -0.067 4.673 4.740 0.000 0.000 0.187 77 N C 0.424 175.928 175.510 -0.010 0.000 1.107 77 N CA 0.247 53.292 53.050 -0.009 0.000 0.918 77 N CB -0.010 38.470 38.487 -0.011 0.000 0.966 77 N HN 0.732 nan 8.380 nan 0.000 0.448 78 Q N -0.777 119.017 119.800 -0.009 0.000 2.288 78 Q HA 0.284 4.625 4.340 0.000 0.000 0.258 78 Q C 0.441 176.435 176.000 -0.010 0.000 0.957 78 Q CA -0.039 55.759 55.803 -0.010 0.000 0.919 78 Q CB 1.548 30.281 28.738 -0.009 0.000 1.185 78 Q HN 0.283 nan 8.270 nan 0.000 0.408 79 G N 2.653 111.447 108.800 -0.011 0.000 4.260 79 G HA2 0.021 3.981 3.960 0.000 0.000 0.204 79 G HA3 0.021 3.981 3.960 0.000 0.000 0.204 79 G C -0.175 174.717 174.900 -0.014 0.000 0.952 79 G CA -0.237 44.855 45.100 -0.012 0.000 0.815 79 G HN 0.511 nan 8.290 nan 0.000 0.465 92 Y N 2.010 122.307 120.300 -0.004 0.000 2.594 92 Y HA 0.415 4.965 4.550 0.001 0.000 0.338 92 Y C -0.809 175.094 175.900 0.006 0.000 1.019 92 Y CA -0.884 57.218 58.100 0.002 0.000 1.306 92 Y CB 1.626 40.089 38.460 0.003 0.000 1.094 92 Y HN 0.403 nan 8.280 nan 0.000 0.534 93 L N 3.410 124.673 121.223 0.066 0.000 2.334 93 L HA 0.425 4.765 4.340 0.000 0.000 0.277 93 L C -0.037 176.864 176.870 0.051 0.000 1.075 93 L CA -0.207 54.666 54.840 0.055 0.000 0.804 93 L CB 1.206 43.283 42.059 0.030 0.000 1.174 93 L HN 0.516 nan 8.230 nan 0.000 0.438 94 E N 3.926 124.160 120.200 0.057 0.000 2.227 94 E HA 0.404 4.755 4.350 0.000 0.000 0.282 94 E C -1.464 175.163 176.600 0.046 0.000 1.015 94 E CA -0.484 55.949 56.400 0.055 0.000 0.823 94 E CB 0.859 30.591 29.700 0.055 0.000 1.081 94 E HN 0.783 nan 8.360 nan 0.000 0.396 95 c N 3.915 122.543 118.600 0.048 0.000 3.080 95 c HA 0.485 5.055 4.570 0.000 0.000 0.307 95 c C -0.483 173.642 174.090 0.058 0.000 1.311 95 c CA -1.009 55.351 56.329 0.050 0.000 1.533 95 c CB 0.986 43.526 42.510 0.050 0.000 1.970 95 c HN 0.648 nan 8.230 nan 0.000 0.467 96 I N 2.124 122.732 120.570 0.063 0.000 2.575 96 I HA 0.382 4.552 4.170 0.000 0.000 0.285 96 I C 0.518 176.678 176.117 0.071 0.000 1.085 96 I CA 0.795 62.138 61.300 0.071 0.000 1.403 96 I CB 0.947 38.996 38.000 0.081 0.000 1.409 96 I HN 0.672 nan 8.210 nan 0.000 0.557 97 S N 5.785 121.529 115.700 0.073 0.000 2.647 97 S HA 0.762 5.232 4.470 0.000 0.000 0.300 97 S C -0.639 174.002 174.600 0.069 0.000 1.129 97 S CA -0.384 57.867 58.200 0.086 0.000 1.029 97 S CB 0.455 63.720 63.200 0.108 0.000 1.007 97 S HN 0.876 nan 8.310 nan 0.000 0.484 98 c N 1.069 119.699 118.600 0.049 0.000 3.295 98 c HA 0.941 5.511 4.570 0.000 0.000 0.341 98 c C 1.033 175.113 174.090 -0.017 0.000 1.418 98 c CA 0.033 56.377 56.329 0.026 0.000 1.240 98 c CB 0.465 42.983 42.510 0.013 0.000 1.562 98 c HN 1.822 nan 8.230 nan 0.000 0.457 99 G N 0.862 109.654 108.800 -0.013 0.000 2.163 99 G HA2 0.055 4.015 3.960 0.000 0.000 0.213 99 G HA3 0.055 4.015 3.960 0.000 0.000 0.213 99 G C 0.009 174.870 174.900 -0.066 0.000 0.991 99 G CA 0.735 45.815 45.100 -0.034 0.000 0.653 99 G HN 2.329 nan 8.290 nan 0.000 0.518 100 S N -0.163 115.528 115.700 -0.014 0.000 2.600 100 S HA 0.631 5.101 4.470 0.000 0.000 0.265 100 S C 1.675 176.319 174.600 0.072 0.000 1.325 100 S CA 1.014 59.257 58.200 0.071 0.000 1.002 100 S CB 1.672 65.010 63.200 0.231 0.000 0.921 100 S HN 1.412 nan 8.310 nan 0.000 0.554 101 S N 1.081 116.840 115.700 0.098 0.000 2.457 101 S HA -0.291 4.179 4.470 0.000 0.000 0.269 101 S C 0.947 175.582 174.600 0.058 0.000 1.139 101 S CA 2.526 60.773 58.200 0.078 0.000 1.176 101 S CB -0.939 62.316 63.200 0.091 0.000 1.088 101 S HN 0.874 nan 8.310 nan 0.000 0.443 102 D N -1.103 119.330 120.400 0.055 0.000 2.455 102 D HA 0.272 4.912 4.640 0.000 0.000 0.228 102 D C 0.268 176.584 176.300 0.026 0.000 1.070 102 D CA 0.122 54.144 54.000 0.036 0.000 0.881 102 D CB 0.066 40.883 40.800 0.029 0.000 1.087 102 D HN 0.364 nan 8.370 nan 0.000 0.498 103 M N 1.242 120.861 119.600 0.031 0.000 2.094 103 M HA 0.302 4.782 4.480 0.000 0.000 0.348 103 M C -0.308 176.002 176.300 0.018 0.000 1.267 103 M CA -0.452 54.860 55.300 0.020 0.000 1.125 103 M CB 0.975 33.589 32.600 0.023 0.000 1.527 103 M HN -0.279 nan 8.290 nan 0.000 0.447 104 S N 2.929 118.632 115.700 0.006 0.000 2.584 104 S HA 0.234 4.705 4.470 0.000 0.000 0.273 104 S C 0.990 175.584 174.600 -0.011 0.000 1.311 104 S CA -0.711 57.492 58.200 0.005 0.000 1.034 104 S CB 0.715 63.917 63.200 0.004 0.000 0.939 104 S HN 0.939 nan 8.310 nan 0.000 0.513 105 c N 2.986 121.584 118.600 -0.003 0.000 2.472 105 c HA 0.045 4.615 4.570 0.000 0.000 0.278 105 c C 2.263 176.317 174.090 -0.060 0.000 1.447 105 c CA 0.736 57.053 56.329 -0.020 0.000 1.773 105 c CB -1.771 40.747 42.510 0.013 0.000 1.793 105 c HN 0.997 nan 8.230 nan 0.000 0.544 106 E N 0.652 120.819 120.200 -0.055 0.000 2.190 106 E HA -0.112 4.239 4.350 0.000 0.000 0.191 106 E C 2.146 178.704 176.600 -0.071 0.000 0.978 106 E CA 0.232 56.589 56.400 -0.071 0.000 0.839 106 E CB -0.221 29.449 29.700 -0.050 0.000 0.787 106 E HN 0.604 nan 8.360 nan 0.000 0.473 107 R N 0.967 121.431 120.500 -0.061 0.000 2.082 107 R HA 0.026 4.367 4.340 0.000 0.000 0.218 107 R C 1.122 177.356 176.300 -0.110 0.000 1.171 107 R CA 1.651 57.712 56.100 -0.065 0.000 0.914 107 R CB -0.381 29.893 30.300 -0.042 0.000 0.806 107 R HN 0.178 nan 8.270 nan 0.000 0.453 108 G N 0.489 109.213 108.800 -0.126 0.000 4.828 108 G HA2 0.147 4.108 3.960 0.000 0.000 0.294 108 G HA3 0.147 4.108 3.960 0.000 0.000 0.294 108 G C -0.580 174.167 174.900 -0.254 0.000 1.288 108 G CA -0.656 44.325 45.100 -0.199 0.000 0.987 108 G HN 0.426 nan 8.290 nan 0.000 0.587 109 R N 0.099 120.433 120.500 -0.277 0.000 4.219 109 R HA 0.058 4.398 4.340 0.000 0.000 0.203 109 R C -0.004 176.252 176.300 -0.074 0.000 2.173 109 R CA 0.227 56.234 56.100 -0.156 0.000 1.776 109 R CB -0.530 29.717 30.300 -0.089 0.000 1.150 109 R HN 0.229 nan 8.270 nan 0.000 0.637 110 H N -0.029 119.046 119.070 0.009 0.000 2.528 110 H HA 0.189 4.746 4.556 0.000 0.000 0.282 110 H C -0.236 175.100 175.328 0.015 0.000 1.097 110 H CA -0.468 55.587 56.048 0.011 0.000 1.121 110 H CB 0.277 30.043 29.762 0.007 0.000 1.590 110 H HN 0.364 nan 8.280 nan 0.000 0.553 111 Q N 1.739 121.595 119.800 0.094 0.000 2.295 111 Q HA 0.263 4.604 4.340 0.000 0.000 0.259 111 Q C 0.315 176.356 176.000 0.068 0.000 0.976 111 Q CA -0.198 55.644 55.803 0.065 0.000 0.923 111 Q CB 1.538 30.298 28.738 0.037 0.000 1.185 111 Q HN 0.323 nan 8.270 nan 0.000 0.410 112 S N 2.897 118.635 115.700 0.063 0.000 2.704 112 S HA 0.819 5.289 4.470 0.000 0.000 0.305 112 S C -0.916 173.718 174.600 0.055 0.000 1.107 112 S CA -0.829 57.407 58.200 0.061 0.000 0.993 112 S CB 1.596 64.830 63.200 0.057 0.000 1.110 112 S HN 0.476 nan 8.310 nan 0.000 0.534 113 L N 0.186 121.443 121.223 0.056 0.000 2.465 113 L HA 0.539 4.880 4.340 0.000 0.000 0.257 113 L C -1.498 175.402 176.870 0.050 0.000 0.988 113 L CA -0.300 54.571 54.840 0.051 0.000 0.827 113 L CB 2.169 44.259 42.059 0.051 0.000 1.397 113 L HN 0.869 nan 8.230 nan 0.000 0.410 114 Q N 2.745 122.577 119.800 0.054 0.000 2.340 114 Q HA 0.403 4.743 4.340 0.000 0.000 0.259 114 Q C -0.973 174.969 176.000 -0.096 0.000 0.964 114 Q CA -0.768 55.066 55.803 0.051 0.000 0.900 114 Q CB 1.350 30.224 28.738 0.226 0.000 1.228 114 Q HN 0.720 nan 8.270 nan 0.000 0.449 115 c N 2.661 121.191 118.600 -0.116 0.000 2.633 115 c HA 0.043 4.613 4.570 0.000 0.000 0.415 115 c C 1.590 175.426 174.090 -0.423 0.000 1.393 115 c CA -0.224 55.997 56.329 -0.179 0.000 1.700 115 c CB -0.544 41.909 42.510 -0.096 0.000 2.541 115 c HN 0.848 nan 8.230 nan 0.000 0.603 116 R N 1.490 121.761 120.500 -0.381 0.000 2.323 116 R HA 0.022 4.363 4.340 0.000 0.000 0.198 116 R C 0.660 176.741 176.300 -0.364 0.000 0.988 116 R CA 0.339 56.133 56.100 -0.510 0.000 1.041 116 R CB -0.073 30.077 30.300 -0.250 0.000 0.926 116 R HN 0.896 nan 8.270 nan 0.000 0.476 117 S N -2.150 113.396 115.700 -0.256 0.000 2.540 117 S HA 0.388 4.858 4.470 0.000 0.000 0.275 117 S C -2.328 172.199 174.600 -0.122 0.000 1.123 117 S CA -1.501 56.608 58.200 -0.151 0.000 0.907 117 S CB 2.530 65.662 63.200 -0.114 0.000 1.081 117 S HN -0.225 nan 8.310 nan 0.000 0.476 118 P HA -0.109 nan 4.420 nan 0.000 0.218 118 P C 0.832 178.074 177.300 -0.096 0.000 1.148 118 P CA 1.358 64.421 63.100 -0.060 0.000 0.822 118 P CB 0.068 31.743 31.700 -0.042 0.000 0.784 119 E N 0.022 120.125 120.200 -0.162 0.000 2.204 119 E HA -0.091 4.260 4.350 0.000 0.000 0.195 119 E C 0.769 177.247 176.600 -0.202 0.000 0.990 119 E CA 0.626 56.853 56.400 -0.287 0.000 0.821 119 E CB -0.509 28.892 29.700 -0.498 0.000 0.750 119 E HN 0.514 nan 8.360 nan 0.000 0.477 120 E N 0.512 120.656 120.200 -0.093 0.000 2.392 120 E HA 0.114 4.464 4.350 0.000 0.000 0.259 120 E C 0.166 176.791 176.600 0.042 0.000 1.108 120 E CA 0.102 56.508 56.400 0.010 0.000 0.916 120 E CB 0.653 30.348 29.700 -0.008 0.000 0.989 120 E HN 0.105 nan 8.360 nan 0.000 0.432 121 Q N 0.003 119.851 119.800 0.079 0.000 3.156 121 Q HA 0.466 4.807 4.340 0.000 0.000 0.301 121 Q C -1.116 174.914 176.000 0.050 0.000 1.026 121 Q CA -0.925 54.916 55.803 0.064 0.000 0.827 121 Q CB 1.551 30.338 28.738 0.081 0.000 1.490 121 Q HN 0.485 nan 8.270 nan 0.000 0.492 122 c N 1.762 120.390 118.600 0.046 0.000 2.273 122 c HA 0.557 5.127 4.570 0.000 0.000 0.328 122 c C -0.148 173.968 174.090 0.043 0.000 1.275 122 c CA -0.656 55.701 56.329 0.046 0.000 1.704 122 c CB -0.835 41.703 42.510 0.047 0.000 2.326 122 c HN 0.469 nan 8.230 nan 0.000 0.517 123 L N 2.970 124.219 121.223 0.043 0.000 2.322 123 L HA 0.526 4.866 4.340 0.000 0.000 0.279 123 L C -0.406 176.489 176.870 0.042 0.000 1.036 123 L CA 0.159 55.018 54.840 0.031 0.000 0.807 123 L CB 1.365 43.439 42.059 0.026 0.000 1.226 123 L HN 0.588 nan 8.230 nan 0.000 0.433 124 D N 2.274 122.701 120.400 0.045 0.000 2.476 124 D HA 0.292 4.932 4.640 0.000 0.000 0.251 124 D C -1.420 174.917 176.300 0.061 0.000 1.291 124 D CA -0.127 53.918 54.000 0.074 0.000 0.939 124 D CB 2.044 42.922 40.800 0.129 0.000 1.221 124 D HN 0.134 nan 8.370 nan 0.000 0.567 125 V N 5.003 124.927 119.914 0.018 0.000 2.384 125 V HA 0.756 4.876 4.120 0.000 0.000 0.287 125 V C -0.838 175.224 176.094 -0.053 0.000 1.020 125 V CA -0.460 61.821 62.300 -0.031 0.000 0.850 125 V CB 1.327 33.105 31.823 -0.074 0.000 0.987 125 V HN 0.357 nan 8.190 nan 0.000 0.436 126 V N 4.252 124.117 119.914 -0.083 0.000 2.680 126 V HA 0.864 4.984 4.120 0.000 0.000 0.309 126 V C -0.386 175.524 176.094 -0.307 0.000 1.052 126 V CA 0.005 62.161 62.300 -0.239 0.000 0.908 126 V CB 2.231 33.955 31.823 -0.165 0.000 1.001 126 V HN 0.897 nan 8.190 nan 0.000 0.431 127 T N 5.221 119.565 114.554 -0.350 0.000 2.881 127 T HA 0.499 4.849 4.350 0.000 0.000 0.291 127 T C -1.265 173.246 174.700 -0.316 0.000 0.990 127 T CA -0.197 61.699 62.100 -0.340 0.000 0.976 127 T CB 0.357 69.085 68.868 -0.233 0.000 0.970 127 T HN 1.028 nan 8.240 nan 0.000 0.438 128 H N 2.731 121.556 119.070 -0.407 0.000 2.667 128 H HA 0.290 4.846 4.556 0.001 0.000 0.353 128 H C -1.271 173.948 175.328 -0.181 0.000 1.072 128 H CA -0.643 55.344 56.048 -0.102 0.000 1.214 128 H CB 1.215 31.076 29.762 0.165 0.000 1.600 128 H HN 0.529 nan 8.280 nan 0.000 0.527 129 W N 6.124 127.147 121.300 -0.461 0.000 2.351 129 W HA 0.269 4.929 4.660 0.001 0.000 0.311 129 W C -0.108 176.083 176.519 -0.546 0.000 1.168 129 W CA -0.719 56.420 57.345 -0.343 0.000 1.200 129 W CB 0.901 30.269 29.460 -0.154 0.000 1.221 129 W HN 0.480 nan 8.180 nan 0.000 0.519 130 I N 3.913 124.464 120.570 -0.032 0.000 2.293 130 I HA 0.081 4.252 4.170 0.000 0.000 0.299 130 I C 0.332 176.504 176.117 0.091 0.000 1.153 130 I CA 0.819 62.146 61.300 0.044 0.000 1.302 130 I CB -0.242 37.835 38.000 0.129 0.000 1.460 130 I HN 0.398 nan 8.210 nan 0.000 0.552 139 K N 0.683 121.026 120.400 -0.095 0.000 2.546 139 K HA 0.113 4.433 4.320 0.000 0.000 0.198 139 K C 0.683 177.309 176.600 0.044 0.000 1.028 139 K CA 0.495 56.793 56.287 0.019 0.000 1.150 139 K CB -0.330 32.185 32.500 0.024 0.000 0.876 139 K HN 0.540 nan 8.250 nan 0.000 0.508 140 D N 0.781 121.156 120.400 -0.042 0.000 2.826 140 D HA -0.052 4.588 4.640 0.000 0.000 0.247 140 D C -0.937 175.572 176.300 0.349 0.000 1.238 140 D CA 0.166 54.189 54.000 0.038 0.000 0.894 140 D CB -0.430 40.249 40.800 -0.201 0.000 1.100 140 D HN 0.150 nan 8.370 nan 0.000 0.453 141 D N 0.439 121.025 120.400 0.310 0.000 2.402 141 D HA 0.083 4.723 4.640 0.000 0.000 0.235 141 D C -0.111 176.317 176.300 0.214 0.000 1.226 141 D CA -0.284 53.926 54.000 0.351 0.000 0.918 141 D CB 0.268 41.285 40.800 0.362 0.000 1.043 141 D HN 0.073 nan 8.370 nan 0.000 0.506 142 R N 2.773 123.330 120.500 0.095 0.000 2.254 142 R HA 0.358 4.699 4.340 0.000 0.000 0.318 142 R C -0.944 175.222 176.300 -0.225 0.000 1.031 142 R CA -0.496 55.603 56.100 -0.001 0.000 0.905 142 R CB 0.403 30.709 30.300 0.009 0.000 1.050 142 R HN 0.474 nan 8.270 nan 0.000 0.456 143 H N 3.834 122.920 119.070 0.027 0.000 2.953 143 H HA 0.287 4.843 4.556 0.001 0.000 0.290 143 H C -1.295 174.011 175.328 -0.037 0.000 1.113 143 H CA -0.510 55.542 56.048 0.006 0.000 1.454 143 H CB 1.304 31.079 29.762 0.023 0.000 1.525 143 H HN 0.316 nan 8.280 nan 0.000 0.505 144 L N 3.193 124.422 121.223 0.010 0.000 2.322 144 L HA 0.584 4.924 4.340 0.000 0.000 0.281 144 L C -0.741 176.108 176.870 -0.036 0.000 1.014 144 L CA -0.356 54.434 54.840 -0.083 0.000 0.815 144 L CB 0.966 42.898 42.059 -0.212 0.000 1.247 144 L HN 0.519 nan 8.230 nan 0.000 0.421 145 R N 3.235 123.716 120.500 -0.031 0.000 2.621 145 R HA 0.891 5.231 4.340 0.000 0.000 0.292 145 R C -0.555 175.769 176.300 0.039 0.000 0.969 145 R CA -0.572 55.539 56.100 0.018 0.000 0.887 145 R CB 2.064 32.391 30.300 0.044 0.000 1.180 145 R HN 0.859 nan 8.270 nan 0.000 0.450 146 G N 0.669 109.510 108.800 0.069 0.000 2.428 146 G HA2 0.270 4.230 3.960 0.000 0.000 0.305 146 G HA3 0.270 4.230 3.960 0.000 0.000 0.305 146 G C -1.023 173.931 174.900 0.090 0.000 1.260 146 G CA -0.580 44.589 45.100 0.116 0.000 0.853 146 G HN 0.617 nan 8.290 nan 0.000 0.480 147 c N -0.682 117.972 118.600 0.091 0.000 2.470 147 c HA 1.001 5.571 4.570 0.000 0.000 0.350 147 c C 1.070 175.201 174.090 0.068 0.000 1.341 147 c CA 1.068 57.433 56.329 0.060 0.000 2.440 147 c CB 0.553 43.081 42.510 0.030 0.000 2.295 147 c HN 1.870 nan 8.230 nan 0.000 0.645 148 G N -0.558 108.279 108.800 0.061 0.000 2.339 148 G HA2 0.400 4.360 3.960 0.000 0.000 0.302 148 G HA3 0.400 4.360 3.960 0.000 0.000 0.302 148 G C -2.103 172.872 174.900 0.124 0.000 1.425 148 G CA -0.560 44.583 45.100 0.072 0.000 0.899 148 G HN 0.770 nan 8.290 nan 0.000 0.619 149 Y N 0.556 120.824 120.300 -0.053 0.000 2.386 149 Y HA 0.724 5.274 4.550 0.000 0.000 0.334 149 Y C -1.367 174.458 175.900 -0.125 0.000 1.002 149 Y CA -1.228 56.827 58.100 -0.075 0.000 1.068 149 Y CB 1.435 39.854 38.460 -0.067 0.000 1.203 149 Y HN 0.570 nan 8.280 nan 0.000 0.443 150 L N 7.789 128.572 121.223 -0.732 0.000 2.422 150 L HA 0.544 4.884 4.340 0.000 0.000 0.264 150 L C -2.499 173.801 176.870 -0.950 0.000 0.984 150 L CA -2.272 52.079 54.840 -0.814 0.000 0.819 150 L CB 2.053 43.771 42.059 -0.568 0.000 1.330 150 L HN 0.572 nan 8.230 nan 0.000 0.410 151 P HA 0.227 nan 4.420 nan 0.000 0.269 151 P C 0.644 177.681 177.300 -0.439 0.000 1.209 151 P CA 0.476 63.262 63.100 -0.523 0.000 0.776 151 P CB 0.981 32.505 31.700 -0.292 0.000 0.876 152 G N 0.572 109.244 108.800 -0.214 0.000 2.157 152 G HA2 -0.202 3.758 3.960 0.000 0.000 0.248 152 G HA3 -0.202 3.758 3.960 0.000 0.000 0.248 152 G C 0.053 174.890 174.900 -0.105 0.000 0.979 152 G CA -0.198 44.834 45.100 -0.114 0.000 0.650 152 G HN 0.701 nan 8.290 nan 0.000 0.529 153 c N 2.498 121.019 118.600 -0.132 0.000 2.370 153 c HA 0.733 5.303 4.570 0.000 0.000 0.354 153 c C -0.896 173.200 174.090 0.010 0.000 1.218 153 c CA -1.124 55.164 56.329 -0.069 0.000 2.154 153 c CB 1.198 43.651 42.510 -0.095 0.000 2.391 153 c HN 0.507 nan 8.230 nan 0.000 0.540 154 P HA 0.598 nan 4.420 nan 0.000 0.276 154 P C -0.322 176.974 177.300 -0.006 0.000 1.252 154 P CA 0.275 63.380 63.100 0.008 0.000 0.802 154 P CB 1.088 32.804 31.700 0.025 0.000 1.035 155 G N -0.645 108.142 108.800 -0.021 0.000 2.451 155 G HA2 0.428 4.388 3.960 0.000 0.000 0.292 155 G HA3 0.428 4.388 3.960 0.000 0.000 0.292 155 G C -1.756 173.107 174.900 -0.061 0.000 1.427 155 G CA -0.499 44.585 45.100 -0.027 0.000 0.792 155 G HN 0.398 nan 8.290 nan 0.000 0.498 156 S N 0.091 115.755 115.700 -0.060 0.000 2.449 156 S HA 0.635 5.106 4.470 0.000 0.000 0.310 156 S C -0.527 173.914 174.600 -0.266 0.000 1.096 156 S CA -0.652 57.447 58.200 -0.169 0.000 1.095 156 S CB 1.140 64.400 63.200 0.100 0.000 1.007 156 S HN 0.536 nan 8.310 nan 0.000 0.474 157 N N 1.024 119.386 118.700 -0.563 0.000 2.346 157 N HA 0.766 5.506 4.740 0.000 0.000 0.289 157 N C -0.260 174.972 175.510 -0.463 0.000 1.027 157 N CA -0.617 52.206 53.050 -0.378 0.000 0.864 157 N CB 2.054 40.366 38.487 -0.292 0.000 1.370 157 N HN 0.707 nan 8.380 nan 0.000 0.481 158 G N 0.253 109.002 108.800 -0.086 0.000 2.660 158 G HA2 0.653 4.613 3.960 0.000 0.000 0.290 158 G HA3 0.653 4.613 3.960 0.000 0.000 0.290 158 G C -2.179 172.915 174.900 0.324 0.000 1.432 158 G CA -0.583 44.606 45.100 0.147 0.000 0.807 158 G HN 0.381 nan 8.290 nan 0.000 0.485 159 F N 1.543 121.625 119.950 0.221 0.000 2.591 159 F HA 0.761 5.289 4.527 0.001 0.000 0.309 159 F C -1.117 174.952 175.800 0.448 0.000 1.098 159 F CA -0.760 57.414 58.000 0.290 0.000 0.937 159 F CB 2.188 41.327 39.000 0.232 0.000 1.250 159 F HN 0.837 nan 8.300 nan 0.000 0.447 160 H N 3.138 121.704 119.070 -0.842 0.000 3.038 160 H HA 0.533 5.089 4.556 0.000 0.000 0.362 160 H C -1.821 172.951 175.328 -0.926 0.000 1.167 160 H CA -0.870 54.744 56.048 -0.722 0.000 1.197 160 H CB 1.455 31.149 29.762 -0.112 0.000 1.840 160 H HN 0.745 nan 8.280 nan 0.000 0.540 161 N N 1.437 119.774 118.700 -0.604 0.000 3.427 161 N HA 0.136 4.877 4.740 0.000 0.000 0.364 161 N C 0.255 175.734 175.510 -0.051 0.000 1.538 161 N CA -0.660 52.204 53.050 -0.310 0.000 0.662 161 N CB 0.042 38.474 38.487 -0.092 0.000 1.881 161 N HN 0.452 nan 8.380 nan 0.000 0.634 162 N N -1.182 117.545 118.700 0.044 0.000 2.354 162 N HA 0.035 4.775 4.740 0.000 0.000 0.179 162 N C 0.076 175.676 175.510 0.149 0.000 1.021 162 N CA 1.050 54.188 53.050 0.146 0.000 0.887 162 N CB 0.032 38.689 38.487 0.283 0.000 0.974 162 N HN 0.423 nan 8.380 nan 0.000 0.437 163 D N -1.501 118.989 120.400 0.151 0.000 2.369 163 D HA 0.026 4.666 4.640 0.000 0.000 0.231 163 D C 0.262 176.653 176.300 0.152 0.000 0.967 163 D CA 0.892 55.007 54.000 0.191 0.000 0.905 163 D CB 0.203 41.142 40.800 0.233 0.000 1.044 163 D HN 0.286 nan 8.370 nan 0.000 0.487 164 T N -1.775 112.846 114.554 0.112 0.000 2.887 164 T HA 0.564 4.914 4.350 0.000 0.000 0.288 164 T C -0.890 173.790 174.700 -0.034 0.000 1.021 164 T CA -0.909 61.116 62.100 -0.124 0.000 1.000 164 T CB 2.136 70.874 68.868 -0.217 0.000 1.034 164 T HN -0.002 nan 8.240 nan 0.000 0.467 165 F N 3.023 122.749 119.950 -0.373 0.000 2.496 165 F HA 0.476 5.003 4.527 0.000 0.000 0.341 165 F C -0.740 174.857 175.800 -0.338 0.000 1.134 165 F CA -0.805 57.071 58.000 -0.207 0.000 0.968 165 F CB 0.935 39.910 39.000 -0.042 0.000 1.205 165 F HN 0.665 nan 8.300 nan 0.000 0.436 166 H N 6.774 125.651 119.070 -0.322 0.000 2.466 166 H HA 0.397 4.953 4.556 0.000 0.000 0.338 166 H C -1.497 173.554 175.328 -0.461 0.000 1.091 166 H CA -0.631 55.148 56.048 -0.447 0.000 1.207 166 H CB 2.054 31.626 29.762 -0.317 0.000 1.466 166 H HN 0.691 nan 8.280 nan 0.000 0.493 167 F N 2.787 122.412 119.950 -0.541 0.000 2.569 167 F HA 0.414 4.941 4.527 0.000 0.000 0.312 167 F C -1.482 174.194 175.800 -0.205 0.000 1.109 167 F CA -0.818 56.961 58.000 -0.370 0.000 0.919 167 F CB 1.599 40.330 39.000 -0.448 0.000 1.211 167 F HN 0.377 nan 8.300 nan 0.000 0.446 168 L N 6.957 127.780 121.223 -0.668 0.000 2.485 168 L HA 0.419 4.759 4.340 0.000 0.000 0.260 168 L C -1.019 175.549 176.870 -0.504 0.000 0.998 168 L CA -0.394 54.195 54.840 -0.417 0.000 0.883 168 L CB 0.778 42.671 42.059 -0.277 0.000 1.196 168 L HN 0.628 nan 8.230 nan 0.000 0.443 169 K N 3.432 123.668 120.400 -0.273 0.000 2.087 169 K HA 0.643 4.963 4.320 0.000 0.000 0.255 169 K C -1.480 175.096 176.600 -0.040 0.000 0.988 169 K CA -0.412 55.811 56.287 -0.105 0.000 0.915 169 K CB 1.733 34.360 32.500 0.212 0.000 1.043 169 K HN 0.627 nan 8.250 nan 0.000 0.457 170 c N 3.809 122.400 118.600 -0.016 0.000 3.050 170 c HA 0.535 5.105 4.570 0.000 0.000 0.416 170 c C -1.607 172.491 174.090 0.014 0.000 0.994 170 c CA -0.586 55.738 56.329 -0.009 0.000 1.222 170 c CB -0.964 41.517 42.510 -0.048 0.000 1.612 170 c HN 0.970 nan 8.230 nan 0.000 0.550 171 c N 5.265 123.883 118.600 0.031 0.000 3.082 171 c HA 0.668 5.238 4.570 0.000 0.000 0.324 171 c C -0.006 174.108 174.090 0.041 0.000 1.210 171 c CA -0.458 55.894 56.329 0.037 0.000 1.366 171 c CB 1.598 44.133 42.510 0.042 0.000 1.756 171 c HN 0.899 nan 8.230 nan 0.000 0.485 172 N N 0.580 119.304 118.700 0.040 0.000 2.558 172 N HA 0.186 4.926 4.740 0.000 0.000 0.281 172 N C -0.257 175.272 175.510 0.033 0.000 1.219 172 N CA 0.022 53.095 53.050 0.038 0.000 0.942 172 N CB 0.262 38.772 38.487 0.039 0.000 1.241 172 N HN 0.968 nan 8.380 nan 0.000 0.511 173 T N -3.336 111.238 114.554 0.033 0.000 2.907 173 T HA 0.293 4.643 4.350 0.000 0.000 0.292 173 T C -0.059 174.659 174.700 0.030 0.000 1.043 173 T CA -0.581 61.536 62.100 0.029 0.000 1.003 173 T CB 1.276 70.160 68.868 0.026 0.000 1.084 173 T HN 0.006 nan 8.240 nan 0.000 0.483 174 T N 3.292 117.863 114.554 0.028 0.000 2.656 174 T HA 0.049 4.399 4.350 0.000 0.000 0.263 174 T C 0.670 175.386 174.700 0.027 0.000 1.017 174 T CA 0.592 62.709 62.100 0.028 0.000 1.216 174 T CB -0.587 68.295 68.868 0.024 0.000 0.989 174 T HN 0.837 nan 8.240 nan 0.000 0.507 175 K N -0.041 120.379 120.400 0.032 0.000 3.274 175 K HA -0.242 4.078 4.320 0.000 0.000 0.300 175 K C 1.573 178.194 176.600 0.035 0.000 1.230 175 K CA 0.814 57.121 56.287 0.034 0.000 0.884 175 K CB -2.524 29.991 32.500 0.024 0.000 1.242 175 K HN 0.977 nan 8.250 nan 0.000 0.467 176 c N 0.400 119.022 118.600 0.036 0.000 2.460 176 c HA -0.008 4.562 4.570 0.000 0.000 0.291 176 c C 1.514 175.633 174.090 0.049 0.000 1.493 176 c CA 0.473 56.825 56.329 0.039 0.000 1.748 176 c CB -1.097 41.436 42.510 0.039 0.000 1.656 176 c HN 0.555 nan 8.230 nan 0.000 0.576 177 N N 0.335 119.067 118.700 0.054 0.000 2.251 177 N HA 0.089 4.830 4.740 0.000 0.000 0.217 177 N C -0.177 175.372 175.510 0.065 0.000 1.124 177 N CA -0.168 52.921 53.050 0.064 0.000 0.843 177 N CB -0.743 37.784 38.487 0.066 0.000 1.024 177 N HN 0.661 nan 8.380 nan 0.000 0.501 178 E N 0.074 120.308 120.200 0.057 0.000 2.436 178 E HA 0.416 4.767 4.350 0.000 0.000 0.262 178 E C 0.468 177.102 176.600 0.057 0.000 1.063 178 E CA 0.970 57.406 56.400 0.061 0.000 0.944 178 E CB 0.343 30.060 29.700 0.028 0.000 0.950 178 E HN 0.520 nan 8.360 nan 0.000 0.444 179 G N 1.772 110.613 108.800 0.069 0.000 2.347 179 G HA2 -0.050 3.910 3.960 0.000 0.000 0.477 179 G HA3 -0.050 3.910 3.960 0.000 0.000 0.477 179 G C -2.814 172.109 174.900 0.038 0.000 1.349 179 G CA -1.075 44.054 45.100 0.047 0.000 1.000 179 G HN 0.434 nan 8.290 nan 0.000 0.605 180 P HA 0.359 nan 4.420 nan 0.000 0.271 180 P C 0.409 177.684 177.300 -0.043 0.000 1.238 180 P CA -0.204 62.884 63.100 -0.019 0.000 0.794 180 P CB 0.386 32.066 31.700 -0.032 0.000 0.959 181 I N 0.811 121.325 120.570 -0.094 0.000 2.668 181 I HA -0.079 4.092 4.170 0.000 0.000 0.285 181 I C 1.227 177.290 176.117 -0.090 0.000 1.168 181 I CA 0.024 61.230 61.300 -0.158 0.000 1.424 181 I CB -0.218 37.592 38.000 -0.316 0.000 1.377 181 I HN 0.180 nan 8.210 nan 0.000 0.560 182 L N 8.092 129.308 121.223 -0.012 0.000 2.500 182 L HA 0.163 4.503 4.340 0.000 0.000 0.272 182 L C -0.015 176.865 176.870 0.017 0.000 1.149 182 L CA 0.733 55.564 54.840 -0.016 0.000 0.897 182 L CB -0.180 41.868 42.059 -0.017 0.000 1.178 182 L HN 0.689 nan 8.230 nan 0.000 0.473 183 E N 4.521 124.652 120.200 -0.116 0.000 2.199 183 E HA 0.062 4.413 4.350 0.000 0.000 0.265 183 E C 0.509 176.867 176.600 -0.403 0.000 0.882 183 E CA -0.660 55.609 56.400 -0.219 0.000 0.759 183 E CB 2.492 32.063 29.700 -0.215 0.000 1.148 183 E HN 0.517 nan 8.360 nan 0.000 0.412 184 L N 4.289 125.069 121.223 -0.738 0.000 1.997 184 L HA -0.276 4.065 4.340 0.000 0.000 0.216 184 L C 2.161 178.716 176.870 -0.526 0.000 1.074 184 L CA 2.103 56.356 54.840 -0.977 0.000 0.763 184 L CB -0.342 40.970 42.059 -1.246 0.000 0.890 184 L HN 0.613 nan 8.230 nan 0.000 0.434 185 E N 0.277 120.258 120.200 -0.365 0.000 2.331 185 E HA -0.241 4.110 4.350 0.000 0.000 0.199 185 E C 0.606 177.091 176.600 -0.190 0.000 1.008 185 E CA 1.307 57.572 56.400 -0.226 0.000 0.843 185 E CB -1.224 28.385 29.700 -0.152 0.000 0.761 185 E HN 0.895 nan 8.360 nan 0.000 0.507 186 N N 0.442 119.016 118.700 -0.209 0.000 2.635 186 N HA 0.262 5.003 4.740 0.000 0.000 0.307 186 N C -0.726 174.683 175.510 -0.168 0.000 1.433 186 N CA -0.243 52.711 53.050 -0.160 0.000 0.973 186 N CB 0.205 38.617 38.487 -0.125 0.000 1.304 186 N HN -0.010 nan 8.380 nan 0.000 0.507 187 L N 0.176 121.279 121.223 -0.199 0.000 2.362 187 L HA 0.651 4.991 4.340 0.000 0.000 0.271 187 L C -2.164 174.624 176.870 -0.136 0.000 1.002 187 L CA -2.479 52.252 54.840 -0.183 0.000 0.818 187 L CB 2.464 44.367 42.059 -0.260 0.000 1.298 187 L HN 0.115 nan 8.230 nan 0.000 0.420 188 P HA 0.025 nan 4.420 nan 0.000 0.268 188 P C -1.087 176.179 177.300 -0.058 0.000 1.205 188 P CA -0.238 62.825 63.100 -0.063 0.000 0.771 188 P CB 0.584 32.260 31.700 -0.040 0.000 0.858 189 Q N 1.962 121.736 119.800 -0.043 0.000 2.361 189 Q HA -0.033 4.307 4.340 0.000 0.000 0.276 189 Q C 1.100 177.096 176.000 -0.008 0.000 1.022 189 Q CA 0.305 56.095 55.803 -0.022 0.000 0.898 189 Q CB 0.297 29.025 28.738 -0.016 0.000 1.246 189 Q HN 0.491 nan 8.270 nan 0.000 0.410 190 N N 0.678 119.383 118.700 0.008 0.000 2.205 190 N HA 0.128 4.868 4.740 0.000 0.000 0.201 190 N C 0.790 176.309 175.510 0.015 0.000 1.128 190 N CA 0.490 53.549 53.050 0.016 0.000 0.867 190 N CB 1.024 39.530 38.487 0.032 0.000 0.996 190 N HN 0.764 nan 8.380 nan 0.000 0.503 191 G N 0.041 108.847 108.800 0.010 0.000 2.195 191 G HA2 -0.327 3.633 3.960 0.000 0.000 0.246 191 G HA3 -0.327 3.633 3.960 0.000 0.000 0.246 191 G C 0.053 174.956 174.900 0.006 0.000 0.984 191 G CA 0.054 45.158 45.100 0.006 0.000 0.633 191 G HN 0.608 nan 8.290 nan 0.000 0.525 192 R N 1.010 121.518 120.500 0.013 0.000 2.390 192 R HA 0.530 4.871 4.340 0.000 0.000 0.291 192 R C -0.051 176.243 176.300 -0.011 0.000 1.070 192 R CA -0.187 55.918 56.100 0.008 0.000 1.014 192 R CB 0.398 30.712 30.300 0.023 0.000 1.007 192 R HN 0.183 nan 8.270 nan 0.000 0.466 193 Q N 3.336 123.116 119.800 -0.033 0.000 2.290 193 Q HA 0.340 4.680 4.340 0.000 0.000 0.259 193 Q C -1.037 174.899 176.000 -0.106 0.000 0.941 193 Q CA -0.380 55.377 55.803 -0.078 0.000 0.912 193 Q CB 2.071 30.751 28.738 -0.097 0.000 1.244 193 Q HN 0.644 nan 8.270 nan 0.000 0.441 194 c N 2.082 120.600 118.600 -0.137 0.000 2.797 194 c HA 0.438 5.008 4.570 0.000 0.000 0.306 194 c C -0.544 173.439 174.090 -0.177 0.000 1.207 194 c CA -0.944 55.309 56.329 -0.127 0.000 1.507 194 c CB 0.968 43.434 42.510 -0.074 0.000 2.028 194 c HN 0.764 nan 8.230 nan 0.000 0.475 195 Y N 1.484 121.763 120.300 -0.034 0.000 2.425 195 Y HA 0.319 4.870 4.550 0.001 0.000 0.331 195 Y C 1.023 176.835 175.900 -0.147 0.000 1.157 195 Y CA 0.798 58.855 58.100 -0.070 0.000 1.372 195 Y CB 0.773 39.180 38.460 -0.088 0.000 1.253 195 Y HN 0.634 nan 8.280 nan 0.000 0.536 196 S N 4.094 119.752 115.700 -0.071 0.000 2.498 196 S HA 0.757 5.227 4.470 0.000 0.000 0.317 196 S C -0.814 173.524 174.600 -0.437 0.000 1.090 196 S CA -0.501 57.564 58.200 -0.225 0.000 1.089 196 S CB -0.157 62.925 63.200 -0.197 0.000 0.997 196 S HN 0.871 nan 8.310 nan 0.000 0.470 197 c N 3.159 121.603 118.600 -0.260 0.000 3.321 197 c HA 0.838 5.408 4.570 0.000 0.000 0.329 197 c C -1.586 172.430 174.090 -0.122 0.000 1.394 197 c CA -0.919 55.252 56.329 -0.262 0.000 1.291 197 c CB 0.960 43.307 42.510 -0.272 0.000 1.606 197 c HN 0.986 nan 8.230 nan 0.000 0.463 198 K N 1.389 121.721 120.400 -0.114 0.000 2.535 198 K HA 0.607 4.928 4.320 0.000 0.000 0.250 198 K C 0.170 176.614 176.600 -0.260 0.000 0.948 198 K CA 0.746 56.979 56.287 -0.090 0.000 0.796 198 K CB 1.520 34.068 32.500 0.081 0.000 1.216 198 K HN 2.546 nan 8.250 nan 0.000 0.432 199 G N 2.305 110.712 108.800 -0.654 0.000 2.418 199 G HA2 -0.209 3.751 3.960 0.000 0.000 0.206 199 G HA3 -0.209 3.751 3.960 0.000 0.000 0.206 199 G C -1.468 172.971 174.900 -0.769 0.000 1.202 199 G CA -0.778 43.544 45.100 -1.296 0.000 1.061 199 G HN 0.573 nan 8.290 nan 0.000 0.563 200 Q N 0.281 119.848 119.800 -0.389 0.000 2.398 200 Q HA 0.368 4.709 4.340 0.000 0.000 0.329 200 Q C 1.435 177.375 176.000 -0.099 0.000 1.079 200 Q CA 1.003 56.752 55.803 -0.091 0.000 1.041 200 Q CB 0.810 29.619 28.738 0.117 0.000 1.084 200 Q HN 0.854 nan 8.270 nan 0.000 0.386 201 S N 1.729 117.382 115.700 -0.079 0.000 2.507 201 S HA -0.097 4.374 4.470 0.000 0.000 0.235 201 S C 1.127 175.675 174.600 -0.086 0.000 0.988 201 S CA 1.235 59.383 58.200 -0.086 0.000 0.944 201 S CB 0.039 63.202 63.200 -0.062 0.000 0.762 201 S HN 0.825 nan 8.310 nan 0.000 0.526 202 T N -2.560 111.932 114.554 -0.103 0.000 2.990 202 T HA 0.276 4.627 4.350 0.000 0.000 0.250 202 T C 1.297 175.741 174.700 -0.427 0.000 1.041 202 T CA -0.018 61.928 62.100 -0.256 0.000 1.010 202 T CB -0.114 68.567 68.868 -0.312 0.000 1.003 202 T HN 0.450 nan 8.240 nan 0.000 0.499 203 H N 0.064 119.116 119.070 -0.030 0.000 2.545 203 H HA 0.383 4.939 4.556 0.000 0.000 0.251 203 H C 2.351 177.661 175.328 -0.031 0.000 0.934 203 H CA 0.799 56.836 56.048 -0.020 0.000 1.116 203 H CB 0.339 30.096 29.762 -0.007 0.000 1.439 203 H HN 0.460 nan 8.280 nan 0.000 0.445 204 G N -0.901 107.924 108.800 0.041 0.000 2.762 204 G HA2 0.008 3.968 3.960 0.000 0.000 0.209 204 G HA3 0.008 3.968 3.960 0.000 0.000 0.209 204 G C 1.197 176.044 174.900 -0.089 0.000 1.134 204 G CA 0.428 45.511 45.100 -0.028 0.000 0.781 204 G HN 0.345 nan 8.290 nan 0.000 0.528 205 c N -0.077 118.454 118.600 -0.114 0.000 3.757 205 c HA 0.481 5.051 4.570 0.000 0.000 0.358 205 c C 1.451 175.482 174.090 -0.097 0.000 1.484 205 c CA -0.641 55.599 56.329 -0.148 0.000 1.862 205 c CB -0.256 42.131 42.510 -0.205 0.000 2.654 205 c HN 0.340 nan 8.230 nan 0.000 0.699 206 S N 1.393 117.055 115.700 -0.064 0.000 2.558 206 S HA 0.012 4.482 4.470 0.000 0.000 0.293 206 S C 0.437 175.049 174.600 0.020 0.000 1.292 206 S CA 0.397 58.580 58.200 -0.029 0.000 1.063 206 S CB 0.389 63.546 63.200 -0.072 0.000 0.831 206 S HN 0.504 nan 8.310 nan 0.000 0.499 207 S N 2.796 118.537 115.700 0.069 0.000 2.780 207 S HA 0.092 4.562 4.470 0.000 0.000 0.339 207 S C 0.671 175.287 174.600 0.027 0.000 1.183 207 S CA 0.838 59.081 58.200 0.072 0.000 1.358 207 S CB -0.617 62.500 63.200 -0.139 0.000 1.167 207 S HN 0.893 nan 8.310 nan 0.000 0.556 208 E N 2.562 122.801 120.200 0.066 0.000 1.232 208 E HA -0.053 4.297 4.350 0.000 0.000 0.212 208 E C 0.529 177.193 176.600 0.106 0.000 1.047 208 E CA 0.224 56.664 56.400 0.066 0.000 1.026 208 E CB -0.534 29.186 29.700 0.034 0.000 4.760 208 E HN 0.468 nan 8.360 nan 0.000 0.657 209 E N 0.336 120.585 120.200 0.083 0.000 2.473 209 E HA 0.212 4.563 4.350 0.000 0.000 0.204 209 E C -0.192 176.396 176.600 -0.020 0.000 0.994 209 E CA 0.469 56.924 56.400 0.092 0.000 0.945 209 E CB 0.978 30.702 29.700 0.040 0.000 0.990 209 E HN 0.131 nan 8.360 nan 0.000 0.493 210 T N 3.099 117.640 114.554 -0.022 0.000 2.794 210 T HA 0.416 4.766 4.350 0.000 0.000 0.296 210 T C -0.173 174.591 174.700 0.106 0.000 0.949 210 T CA -0.326 61.700 62.100 -0.124 0.000 1.101 210 T CB -0.142 68.677 68.868 -0.082 0.000 0.905 210 T HN 0.011 nan 8.240 nan 0.000 0.516 211 F N 0.623 120.713 119.950 0.233 0.000 2.588 211 F HA 0.678 5.205 4.527 0.000 0.000 0.310 211 F C -0.839 175.025 175.800 0.106 0.000 1.082 211 F CA -2.039 56.091 58.000 0.216 0.000 0.929 211 F CB 0.626 39.689 39.000 0.105 0.000 1.254 211 F HN 0.258 nan 8.300 nan 0.000 0.455 212 L N 3.611 124.937 121.223 0.172 0.000 2.456 212 L HA 0.449 4.789 4.340 0.000 0.000 0.272 212 L C 0.093 176.993 176.870 0.051 0.000 1.189 212 L CA -0.254 54.513 54.840 -0.122 0.000 0.846 212 L CB 0.538 42.447 42.059 -0.251 0.000 1.111 212 L HN 0.757 nan 8.230 nan 0.000 0.475 213 I N -1.901 118.658 120.570 -0.018 0.000 2.969 213 I HA 0.461 4.631 4.170 0.000 0.000 0.307 213 I C -1.107 174.994 176.117 -0.027 0.000 1.149 213 I CA -1.011 60.297 61.300 0.014 0.000 1.008 213 I CB 2.289 40.313 38.000 0.039 0.000 1.232 213 I HN 0.323 nan 8.210 nan 0.000 0.435 214 D N 3.290 123.692 120.400 0.003 0.000 2.312 214 D HA 0.243 4.883 4.640 0.000 0.000 0.252 214 D C -0.531 175.812 176.300 0.071 0.000 1.150 214 D CA -0.033 53.975 54.000 0.014 0.000 0.870 214 D CB 1.648 42.454 40.800 0.009 0.000 1.153 214 D HN 0.517 nan 8.370 nan 0.000 0.457 215 c N 2.953 121.596 118.600 0.070 0.000 2.601 215 c HA 0.304 4.875 4.570 0.000 0.000 0.409 215 c C 0.994 175.169 174.090 0.141 0.000 1.293 215 c CA -0.630 55.806 56.329 0.178 0.000 2.101 215 c CB -0.059 42.520 42.510 0.114 0.000 2.639 215 c HN 0.416 nan 8.230 nan 0.000 0.592 216 R N 1.539 122.115 120.500 0.127 0.000 2.778 216 R HA 0.619 4.959 4.340 0.000 0.000 0.277 216 R C 0.768 177.031 176.300 -0.062 0.000 0.977 216 R CA 0.250 56.297 56.100 -0.089 0.000 0.950 216 R CB 1.249 31.351 30.300 -0.329 0.000 1.165 216 R HN 1.056 nan 8.270 nan 0.000 0.474 217 G N 2.718 111.486 108.800 -0.054 0.000 2.594 217 G HA2 -0.292 3.668 3.960 0.000 0.000 0.297 217 G HA3 -0.292 3.668 3.960 0.000 0.000 0.297 217 G C -1.344 173.597 174.900 0.068 0.000 1.273 217 G CA 0.060 45.157 45.100 -0.005 0.000 0.974 217 G HN 0.546 nan 8.290 nan 0.000 0.552 218 P HA 0.031 nan 4.420 nan 0.000 0.230 218 P C 1.091 178.484 177.300 0.156 0.000 1.158 218 P CA 1.042 64.231 63.100 0.149 0.000 0.769 218 P CB 0.030 31.853 31.700 0.204 0.000 0.807 219 M N 2.049 121.761 119.600 0.186 0.000 3.442 219 M HA 0.034 4.515 4.480 0.000 0.000 0.232 219 M C 0.937 177.334 176.300 0.161 0.000 1.508 219 M CA 0.080 55.507 55.300 0.211 0.000 1.647 219 M CB -0.801 31.992 32.600 0.322 0.000 1.126 219 M HN -0.116 nan 8.290 nan 0.000 0.557 220 N N 0.100 118.871 118.700 0.118 0.000 2.251 220 N HA 0.052 4.792 4.740 0.000 0.000 0.217 220 N C -0.436 175.117 175.510 0.072 0.000 1.124 220 N CA -0.036 53.065 53.050 0.085 0.000 0.843 220 N CB 0.385 38.912 38.487 0.067 0.000 1.024 220 N HN 0.485 nan 8.380 nan 0.000 0.501 221 Q N -0.520 119.331 119.800 0.085 0.000 2.458 221 Q HA 0.483 4.824 4.340 0.000 0.000 0.282 221 Q C -1.088 174.959 176.000 0.078 0.000 1.106 221 Q CA -0.865 54.983 55.803 0.074 0.000 0.814 221 Q CB 2.220 31.003 28.738 0.075 0.000 1.425 221 Q HN 0.088 nan 8.270 nan 0.000 0.437 222 c N 1.685 120.327 118.600 0.069 0.000 2.319 222 c HA 0.658 5.229 4.570 0.000 0.000 0.335 222 c C -0.285 173.860 174.090 0.092 0.000 1.274 222 c CA -0.529 55.844 56.329 0.073 0.000 1.806 222 c CB -0.136 42.414 42.510 0.067 0.000 2.329 222 c HN 0.629 nan 8.230 nan 0.000 0.524 223 L N 4.198 125.496 121.223 0.125 0.000 2.362 223 L HA 0.835 5.175 4.340 0.000 0.000 0.275 223 L C -0.772 176.138 176.870 0.067 0.000 0.998 223 L CA -0.215 54.702 54.840 0.129 0.000 0.820 223 L CB 1.417 43.630 42.059 0.256 0.000 1.270 223 L HN 0.525 nan 8.230 nan 0.000 0.415 224 V N 5.171 125.081 119.914 -0.007 0.000 2.448 224 V HA 0.909 5.030 4.120 0.000 0.000 0.295 224 V C -0.499 175.512 176.094 -0.139 0.000 1.025 224 V CA 0.066 62.320 62.300 -0.077 0.000 0.859 224 V CB 1.546 33.322 31.823 -0.079 0.000 0.988 224 V HN 0.918 nan 8.190 nan 0.000 0.431 225 A N 4.626 127.302 122.820 -0.240 0.000 2.343 225 A HA 0.870 5.190 4.320 0.000 0.000 0.308 225 A C -0.196 177.227 177.584 -0.269 0.000 1.092 225 A CA -0.478 51.356 52.037 -0.339 0.000 0.751 225 A CB 1.711 20.272 19.000 -0.731 0.000 1.203 225 A HN 0.848 nan 8.150 nan 0.000 0.452 226 T N 0.698 115.148 114.554 -0.175 0.000 2.912 226 T HA 0.909 5.259 4.350 0.000 0.000 0.288 226 T C 0.357 175.022 174.700 -0.058 0.000 1.030 226 T CA -0.021 62.020 62.100 -0.098 0.000 1.020 226 T CB 2.009 70.838 68.868 -0.065 0.000 1.056 226 T HN 1.623 nan 8.240 nan 0.000 0.480 227 G N 0.652 109.458 108.800 0.010 0.000 2.428 227 G HA2 0.634 4.595 3.960 0.000 0.000 0.305 227 G HA3 0.634 4.595 3.960 0.000 0.000 0.305 227 G C -1.149 173.801 174.900 0.083 0.000 1.260 227 G CA -0.363 44.758 45.100 0.033 0.000 0.853 227 G HN 0.965 nan 8.290 nan 0.000 0.480 228 T N -2.729 111.848 114.554 0.038 0.000 2.906 228 T HA 0.790 5.140 4.350 0.000 0.000 0.295 228 T C -0.704 173.929 174.700 -0.112 0.000 1.075 228 T CA -0.600 61.535 62.100 0.058 0.000 1.005 228 T CB 2.358 71.289 68.868 0.104 0.000 1.136 228 T HN 0.652 nan 8.240 nan 0.000 0.498 229 H N -0.688 118.384 119.070 0.003 0.000 2.858 229 H HA 0.696 5.252 4.556 0.000 0.000 0.318 229 H C -0.182 175.141 175.328 -0.009 0.000 1.419 229 H CA -0.806 55.210 56.048 -0.054 0.000 1.373 229 H CB 1.274 30.951 29.762 -0.141 0.000 1.915 229 H HN 0.577 nan 8.280 nan 0.000 0.704 230 E N 0.381 120.665 120.200 0.141 0.000 2.263 230 E HA 0.199 4.549 4.350 0.000 0.000 0.264 230 E C -1.590 175.047 176.600 0.063 0.000 0.923 230 E CA -1.645 54.802 56.400 0.078 0.000 0.802 230 E CB 1.345 31.074 29.700 0.049 0.000 1.228 230 E HN 0.492 nan 8.360 nan 0.000 0.417 231 P HA -0.007 nan 4.420 nan 0.000 0.211 231 P C -0.072 177.253 177.300 0.041 0.000 1.191 231 P CA 0.861 63.982 63.100 0.035 0.000 0.909 231 P CB 0.254 31.968 31.700 0.024 0.000 0.770 232 K N 0.077 120.502 120.400 0.041 0.000 2.138 232 K HA 0.118 4.439 4.320 0.000 0.000 0.251 232 K C 0.611 177.244 176.600 0.055 0.000 1.015 232 K CA -0.154 56.158 56.287 0.041 0.000 0.917 232 K CB -0.281 32.240 32.500 0.035 0.000 1.021 232 K HN -0.166 nan 8.250 nan 0.000 0.485 233 N N 2.122 120.850 118.700 0.047 0.000 2.938 233 N HA -0.083 4.657 4.740 0.000 0.000 0.286 233 N C -0.856 174.691 175.510 0.063 0.000 1.316 233 N CA 0.002 53.084 53.050 0.054 0.000 1.063 233 N CB -0.256 38.247 38.487 0.026 0.000 1.388 233 N HN 0.368 nan 8.380 nan 0.000 0.545 234 Q N -1.143 118.708 119.800 0.085 0.000 2.299 234 Q HA 0.280 4.620 4.340 0.000 0.000 0.246 234 Q C -0.400 175.683 176.000 0.138 0.000 0.935 234 Q CA -0.500 55.362 55.803 0.099 0.000 0.887 234 Q CB 0.825 29.624 28.738 0.102 0.000 1.223 234 Q HN 0.035 nan 8.270 nan 0.000 0.439 235 S N 1.504 117.276 115.700 0.120 0.000 2.562 235 S HA 0.205 4.675 4.470 0.000 0.000 0.281 235 S C -1.200 173.534 174.600 0.223 0.000 1.333 235 S CA -0.183 58.093 58.200 0.126 0.000 1.052 235 S CB 0.019 63.257 63.200 0.063 0.000 0.884 235 S HN 0.535 nan 8.310 nan 0.000 0.506 236 Y N 2.546 122.882 120.300 0.060 0.000 2.479 236 Y HA 0.559 5.110 4.550 0.000 0.000 0.338 236 Y C -0.535 175.367 175.900 0.004 0.000 1.055 236 Y CA -0.993 57.154 58.100 0.078 0.000 1.023 236 Y CB 1.173 39.767 38.460 0.224 0.000 1.287 236 Y HN 0.766 nan 8.280 nan 0.000 0.447 237 M N 3.793 123.247 119.600 -0.243 0.000 2.704 237 M HA 0.935 5.415 4.480 0.000 0.000 0.284 237 M C -2.249 173.897 176.300 -0.256 0.000 1.275 237 M CA -1.030 54.157 55.300 -0.189 0.000 0.811 237 M CB 2.400 34.899 32.600 -0.168 0.000 1.741 237 M HN 0.317 nan 8.290 nan 0.000 0.458 238 V N 0.620 120.397 119.914 -0.228 0.000 2.932 238 V HA 0.664 4.784 4.120 0.000 0.000 0.307 238 V C -1.251 174.764 176.094 -0.132 0.000 1.147 238 V CA -0.540 61.650 62.300 -0.184 0.000 0.951 238 V CB 2.747 34.419 31.823 -0.252 0.000 1.031 238 V HN 0.899 nan 8.190 nan 0.000 0.426 239 R N 2.152 122.642 120.500 -0.017 0.000 2.628 239 R HA 0.847 5.187 4.340 0.000 0.000 0.288 239 R C -0.172 176.226 176.300 0.162 0.000 0.980 239 R CA -0.308 55.812 56.100 0.033 0.000 0.891 239 R CB 2.335 32.576 30.300 -0.099 0.000 1.188 239 R HN 1.004 nan 8.270 nan 0.000 0.450 240 G N 0.716 109.647 108.800 0.218 0.000 2.427 240 G HA2 0.255 4.215 3.960 0.000 0.000 0.306 240 G HA3 0.255 4.215 3.960 0.000 0.000 0.306 240 G C -1.199 173.655 174.900 -0.078 0.000 1.280 240 G CA -0.643 44.430 45.100 -0.045 0.000 0.837 240 G HN 0.615 nan 8.290 nan 0.000 0.482 241 c N 0.271 118.640 118.600 -0.385 0.000 2.539 241 c HA 0.890 5.460 4.570 0.000 0.000 0.392 241 c C 0.946 175.051 174.090 0.024 0.000 1.269 241 c CA 0.794 57.009 56.329 -0.189 0.000 2.250 241 c CB 0.078 42.419 42.510 -0.282 0.000 2.584 241 c HN 1.328 nan 8.230 nan 0.000 0.589 242 A N 1.370 124.298 122.820 0.180 0.000 2.610 242 A HA 0.739 5.060 4.320 0.000 0.000 0.291 242 A C -0.515 177.189 177.584 0.200 0.000 1.086 242 A CA -0.283 51.924 52.037 0.283 0.000 0.677 242 A CB 0.963 20.181 19.000 0.363 0.000 1.278 242 A HN 0.759 nan 8.150 nan 0.000 0.414 243 T N -0.195 114.470 114.554 0.185 0.000 2.899 243 T HA 0.506 4.857 4.350 0.000 0.000 0.284 243 T C 1.484 176.244 174.700 0.099 0.000 1.004 243 T CA 0.465 62.640 62.100 0.124 0.000 1.043 243 T CB 0.992 69.917 68.868 0.095 0.000 1.013 243 T HN 1.618 nan 8.240 nan 0.000 0.518 244 A N 2.256 125.120 122.820 0.072 0.000 1.972 244 A HA -0.038 4.282 4.320 0.000 0.000 0.219 244 A C 2.548 180.152 177.584 0.033 0.000 1.169 244 A CA 2.278 54.344 52.037 0.050 0.000 0.635 244 A CB -1.198 17.823 19.000 0.036 0.000 0.810 244 A HN 1.056 nan 8.150 nan 0.000 0.446 245 S N -0.554 115.175 115.700 0.049 0.000 2.400 245 S HA -0.208 4.262 4.470 0.000 0.000 0.232 245 S C 1.853 176.482 174.600 0.048 0.000 1.025 245 S CA 1.633 59.881 58.200 0.081 0.000 0.993 245 S CB -0.559 62.735 63.200 0.157 0.000 0.808 245 S HN 0.366 nan 8.310 nan 0.000 0.478 246 M N 1.077 120.698 119.600 0.035 0.000 2.255 246 M HA -0.095 4.385 4.480 0.000 0.000 0.259 246 M C 1.890 178.202 176.300 0.020 0.000 1.071 246 M CA 0.882 56.198 55.300 0.027 0.000 1.074 246 M CB -1.846 30.822 32.600 0.113 0.000 1.384 246 M HN 0.538 nan 8.290 nan 0.000 0.415 247 c N -1.234 117.370 118.600 0.005 0.000 3.038 247 c HA 0.123 4.693 4.570 0.000 0.000 0.279 247 c C 2.182 176.226 174.090 -0.078 0.000 1.276 247 c CA -0.306 56.012 56.329 -0.019 0.000 1.697 247 c CB -0.617 41.891 42.510 -0.002 0.000 2.032 247 c HN 0.560 nan 8.230 nan 0.000 0.636 248 Q N -0.325 119.387 119.800 -0.147 0.000 2.378 248 Q HA 0.128 4.468 4.340 0.000 0.000 0.216 248 Q C -0.108 175.608 176.000 -0.474 0.000 0.892 248 Q CA 0.733 56.341 55.803 -0.326 0.000 0.931 248 Q CB 0.432 28.902 28.738 -0.446 0.000 1.086 248 Q HN 0.697 nan 8.270 nan 0.000 0.528 249 H N -0.916 118.126 119.070 -0.045 0.000 2.658 249 H HA 0.353 4.909 4.556 0.000 0.000 0.337 249 H C 0.176 175.458 175.328 -0.076 0.000 1.009 249 H CA -0.223 55.807 56.048 -0.030 0.000 1.231 249 H CB 1.877 31.611 29.762 -0.046 0.000 1.508 249 H HN 0.103 nan 8.280 nan 0.000 0.517 250 A N 3.285 126.162 122.820 0.094 0.000 1.940 250 A HA -0.229 4.091 4.320 0.000 0.000 0.219 250 A C 2.049 179.636 177.584 0.006 0.000 1.176 250 A CA 1.795 53.842 52.037 0.016 0.000 0.631 250 A CB -0.778 18.212 19.000 -0.017 0.000 0.814 250 A HN 0.877 nan 8.150 nan 0.000 0.446 251 H N -1.323 117.725 119.070 -0.037 0.000 2.423 251 H HA -0.035 4.521 4.556 0.000 0.000 0.297 251 H C 1.672 176.929 175.328 -0.117 0.000 1.075 251 H CA 1.487 57.485 56.048 -0.083 0.000 1.342 251 H CB -0.559 29.142 29.762 -0.102 0.000 1.395 251 H HN 0.310 nan 8.280 nan 0.000 0.530 252 L N 1.501 122.313 121.223 -0.685 0.000 2.072 252 L HA 0.083 4.424 4.340 0.000 0.000 0.205 252 L C 3.011 179.666 176.870 -0.358 0.000 1.079 252 L CA 1.702 56.223 54.840 -0.532 0.000 0.752 252 L CB -1.270 40.514 42.059 -0.459 0.000 0.906 252 L HN 0.515 nan 8.230 nan 0.000 0.436 253 G N -1.229 107.446 108.800 -0.208 0.000 2.498 253 G HA2 -0.221 3.739 3.960 0.000 0.000 0.219 253 G HA3 -0.221 3.739 3.960 0.000 0.000 0.219 253 G C 1.176 176.006 174.900 -0.117 0.000 1.119 253 G CA 0.493 45.544 45.100 -0.081 0.000 0.766 253 G HN 0.331 nan 8.290 nan 0.000 0.552 254 D N 0.922 121.217 120.400 -0.175 0.000 2.350 254 D HA 0.009 4.649 4.640 0.000 0.000 0.216 254 D C 2.640 178.775 176.300 -0.274 0.000 0.968 254 D CA 0.783 54.687 54.000 -0.159 0.000 0.894 254 D CB -0.091 40.643 40.800 -0.111 0.000 0.909 254 D HN 0.329 nan 8.370 nan 0.000 0.520 255 A N 0.347 122.861 122.820 -0.509 0.000 2.024 255 A HA -0.137 4.183 4.320 0.000 0.000 0.220 255 A C 0.893 177.956 177.584 -0.868 0.000 1.164 255 A CA 0.575 52.099 52.037 -0.856 0.000 0.643 255 A CB -0.600 17.639 19.000 -1.269 0.000 0.806 255 A HN 0.117 nan 8.150 nan 0.000 0.451 256 F N 0.468 120.209 119.950 -0.347 0.000 2.399 256 F HA 0.228 4.755 4.527 0.000 0.000 0.342 256 F C 1.354 177.095 175.800 -0.100 0.000 1.106 256 F CA 0.120 58.012 58.000 -0.181 0.000 1.196 256 F CB 1.076 39.978 39.000 -0.163 0.000 1.163 256 F HN 0.085 nan 8.300 nan 0.000 0.547 257 S N 3.883 119.711 115.700 0.214 0.000 2.994 257 S HA 0.368 4.838 4.470 0.000 0.000 0.247 257 S C -0.333 174.218 174.600 -0.081 0.000 1.323 257 S CA -0.590 57.677 58.200 0.112 0.000 1.246 257 S CB -1.015 62.322 63.200 0.227 0.000 0.994 257 S HN 0.621 nan 8.310 nan 0.000 0.484 258 M N -0.928 118.593 119.600 -0.131 0.000 2.520 258 M HA 0.571 5.051 4.480 0.000 0.000 0.283 258 M C -1.439 174.745 176.300 -0.193 0.000 1.237 258 M CA -0.790 54.310 55.300 -0.333 0.000 0.885 258 M CB 1.268 33.688 32.600 -0.300 0.000 1.727 258 M HN -0.069 nan 8.290 nan 0.000 0.468 259 N N -0.436 118.130 118.700 -0.224 0.000 2.482 259 N HA 0.483 5.223 4.740 0.000 0.000 0.279 259 N C -1.303 174.123 175.510 -0.141 0.000 1.182 259 N CA -0.332 52.579 53.050 -0.232 0.000 0.969 259 N CB 0.469 38.759 38.487 -0.329 0.000 1.201 259 N HN 0.903 nan 8.380 nan 0.000 0.523 260 H N -0.704 118.337 119.070 -0.048 0.000 2.765 260 H HA -0.142 4.414 4.556 0.000 0.000 0.332 260 H C -0.846 174.454 175.328 -0.046 0.000 1.180 260 H CA -0.066 55.959 56.048 -0.038 0.000 1.142 260 H CB -1.447 28.298 29.762 -0.029 0.000 1.576 260 H HN 0.364 nan 8.280 nan 0.000 0.420 261 I N 2.684 123.264 120.570 0.016 0.000 2.471 261 I HA 0.057 4.228 4.170 0.000 0.000 0.286 261 I C 0.331 176.437 176.117 -0.017 0.000 1.079 261 I CA 0.050 61.340 61.300 -0.018 0.000 1.398 261 I CB 0.486 38.478 38.000 -0.013 0.000 1.403 261 I HN 0.322 nan 8.210 nan 0.000 0.530 262 D N 7.224 127.601 120.400 -0.039 0.000 2.481 262 D HA 0.387 5.027 4.640 0.000 0.000 0.246 262 D C -0.597 175.659 176.300 -0.073 0.000 1.109 262 D CA -0.506 53.467 54.000 -0.044 0.000 0.845 262 D CB 1.619 42.399 40.800 -0.032 0.000 1.160 262 D HN 0.191 nan 8.370 nan 0.000 0.534 263 V N 0.090 119.969 119.914 -0.059 0.000 2.483 263 V HA 0.818 4.938 4.120 0.000 0.000 0.295 263 V C 0.043 176.113 176.094 -0.039 0.000 1.035 263 V CA -0.648 61.614 62.300 -0.063 0.000 0.896 263 V CB 1.434 33.243 31.823 -0.022 0.000 0.986 263 V HN 0.554 nan 8.190 nan 0.000 0.447 264 S N 2.112 117.791 115.700 -0.034 0.000 2.536 264 S HA 0.718 5.188 4.470 0.000 0.000 0.287 264 S C -0.657 173.948 174.600 0.008 0.000 1.101 264 S CA -0.449 57.742 58.200 -0.015 0.000 0.950 264 S CB 1.704 64.892 63.200 -0.019 0.000 1.056 264 S HN 0.968 nan 8.310 nan 0.000 0.481 265 c N 2.134 120.743 118.600 0.016 0.000 2.667 265 c HA 0.936 5.506 4.570 0.000 0.000 0.323 265 c C -0.145 173.963 174.090 0.030 0.000 1.214 265 c CA -0.729 55.620 56.329 0.034 0.000 1.721 265 c CB 0.428 42.960 42.510 0.038 0.000 2.275 265 c HN 1.092 nan 8.230 nan 0.000 0.491 266 c N 0.268 118.892 118.600 0.040 0.000 3.090 266 c HA 0.663 5.233 4.570 0.000 0.000 0.347 266 c C 0.971 175.086 174.090 0.042 0.000 1.147 266 c CA -0.182 56.170 56.329 0.038 0.000 1.305 266 c CB 0.461 42.995 42.510 0.041 0.000 1.692 266 c HN 0.972 nan 8.230 nan 0.000 0.506 267 T N -0.674 113.902 114.554 0.036 0.000 2.894 267 T HA 0.054 4.404 4.350 0.000 0.000 0.258 267 T C 0.706 175.426 174.700 0.034 0.000 1.043 267 T CA 0.734 62.855 62.100 0.035 0.000 1.141 267 T CB -0.254 68.631 68.868 0.029 0.000 0.873 267 T HN 0.940 nan 8.240 nan 0.000 0.449 268 K N 2.309 122.730 120.400 0.034 0.000 2.202 268 K HA 0.386 4.706 4.320 0.000 0.000 0.264 268 K C -0.246 176.375 176.600 0.035 0.000 1.010 268 K CA -0.291 56.015 56.287 0.032 0.000 0.940 268 K CB 0.432 32.952 32.500 0.033 0.000 0.983 268 K HN 0.047 nan 8.250 nan 0.000 0.475 269 S N 0.282 115.997 115.700 0.025 0.000 2.560 269 S HA 0.298 4.768 4.470 0.000 0.000 0.284 269 S C 1.060 175.675 174.600 0.024 0.000 1.327 269 S CA 0.777 58.983 58.200 0.011 0.000 1.055 269 S CB -0.032 63.165 63.200 -0.006 0.000 0.868 269 S HN 0.858 nan 8.310 nan 0.000 0.506 270 G N 1.148 109.950 108.800 0.002 0.000 2.203 270 G HA2 -0.333 3.628 3.960 0.000 0.000 0.263 270 G HA3 -0.333 3.628 3.960 0.000 0.000 0.263 270 G C 0.903 175.951 174.900 0.247 0.000 1.012 270 G CA 0.502 45.635 45.100 0.056 0.000 0.749 270 G HN 1.154 nan 8.290 nan 0.000 0.512 271 c N -0.762 117.933 118.600 0.158 0.000 2.481 271 c HA 0.255 4.825 4.570 0.000 0.000 0.275 271 c C 1.415 175.595 174.090 0.150 0.000 1.419 271 c CA 0.018 56.430 56.329 0.137 0.000 1.773 271 c CB -1.459 41.101 42.510 0.083 0.000 1.862 271 c HN 0.798 nan 8.230 nan 0.000 0.530 272 N N 0.034 118.849 118.700 0.191 0.000 3.034 272 N HA 0.253 4.993 4.740 0.000 0.000 0.265 272 N C 0.128 175.683 175.510 0.076 0.000 1.166 272 N CA -0.308 52.814 53.050 0.121 0.000 1.081 272 N CB 0.094 38.631 38.487 0.083 0.000 1.378 272 N HN 0.585 nan 8.380 nan 0.000 0.520 273 H N 1.223 120.271 119.070 -0.037 0.000 5.308 273 H HA 0.362 4.918 4.556 0.000 0.000 0.126 273 H C -2.232 173.030 175.328 -0.111 0.000 1.315 273 H CA -0.288 55.657 56.048 -0.172 0.000 0.198 273 H CB -0.168 29.354 29.762 -0.400 0.000 1.678 273 H HN 0.367 nan 8.280 nan 0.000 0.191 274 P HA 0.262 nan 4.420 nan 0.000 0.251 274 P C -1.158 176.163 177.300 0.034 0.000 1.718 274 P CA 0.301 63.448 63.100 0.078 0.000 1.119 274 P CB 0.454 32.129 31.700 -0.041 0.000 1.762 275 D N 0.000 120.420 120.400 0.033 0.000 6.856 275 D HA 0.000 4.640 4.640 0.000 0.000 0.175 275 D CA 0.000 54.011 54.000 0.018 0.000 0.868 275 D CB 0.000 40.815 40.800 0.025 0.000 0.688 275 D HN 0.000 nan 8.370 nan 0.000 0.683