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 1w7u_1_B DATA FIRST_RESID 3 DATA SEQUENCE KGEELFTGVV PILVELDGDV NGHKFSVSGE GEGDATYGKL TLKFICTTGK DATA SEQUENCE LPVPWPTLVT TFXXXVQCFS RYPDHMKRHD FFKSAMPEGY VQERTIFFKD DATA SEQUENCE DGNYKTRAEV KFEGDTLVNR IELKGIDFKE DGNILGHKLE YNYNSHNVYI DATA SEQUENCE MADKQKNGIK VNFKIRHNIE DGSVQLADHY QQNTPIGDGP VLLPDNHYLS DATA SEQUENCE TQSALSKDPN EKRDHMVLLE FVTAAGITH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.584 176.600 -0.026 0.000 0.988 3 K CA 0.000 56.265 56.287 -0.036 0.000 0.838 3 K CB 0.000 32.476 32.500 -0.041 0.000 1.064 4 G N 1.335 110.128 108.800 -0.013 0.000 2.432 4 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.219 4 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.219 4 G C 1.264 176.249 174.900 0.143 0.000 1.135 4 G CA 1.394 46.522 45.100 0.046 0.000 0.767 4 G HN 0.364 nan 8.290 nan 0.000 0.550 5 E N 0.852 121.099 120.200 0.077 0.000 2.108 5 E HA -0.286 4.064 4.350 -0.000 0.000 0.203 5 E C 2.462 179.147 176.600 0.140 0.000 1.022 5 E CA 1.739 58.198 56.400 0.098 0.000 0.823 5 E CB -0.125 29.580 29.700 0.008 0.000 0.744 5 E HN 0.810 nan 8.360 nan 0.000 0.456 6 E N 0.296 120.525 120.200 0.049 0.000 2.267 6 E HA -0.192 4.158 4.350 -0.000 0.000 0.197 6 E C 1.988 178.570 176.600 -0.030 0.000 0.998 6 E CA 1.005 57.410 56.400 0.007 0.000 0.830 6 E CB -0.374 29.306 29.700 -0.033 0.000 0.751 6 E HN 0.338 nan 8.360 nan 0.000 0.491 7 L N -0.469 120.707 121.223 -0.077 0.000 2.465 7 L HA 0.016 4.355 4.340 -0.000 0.000 0.224 7 L C 0.985 177.616 176.870 -0.397 0.000 1.145 7 L CA 0.568 55.205 54.840 -0.339 0.000 0.834 7 L CB -0.104 41.569 42.059 -0.643 0.000 0.944 7 L HN 0.129 nan 8.230 nan 0.000 0.451 8 F N -1.562 118.404 119.950 0.027 0.000 2.683 8 F HA 0.057 4.584 4.527 -0.000 0.000 0.306 8 F C 2.211 178.055 175.800 0.073 0.000 1.102 8 F CA 0.109 58.155 58.000 0.077 0.000 1.244 8 F CB -0.181 38.830 39.000 0.018 0.000 1.029 8 F HN -0.012 nan 8.300 nan 0.000 0.545 9 T N -2.475 112.168 114.554 0.150 0.000 2.915 9 T HA 0.125 4.475 4.350 -0.000 0.000 0.269 9 T C 1.297 176.057 174.700 0.099 0.000 1.071 9 T CA 0.992 63.151 62.100 0.099 0.000 1.132 9 T CB -0.311 68.587 68.868 0.051 0.000 0.878 9 T HN 0.217 nan 8.240 nan 0.000 0.479 10 G N 0.411 109.276 108.800 0.109 0.000 3.107 10 G HA2 0.565 4.524 3.960 -0.000 0.000 0.232 10 G HA3 0.565 4.524 3.960 -0.000 0.000 0.232 10 G C -0.999 174.000 174.900 0.165 0.000 1.339 10 G CA -0.770 44.402 45.100 0.120 0.000 1.033 10 G HN 0.229 nan 8.290 nan 0.000 0.567 11 V N 0.073 120.067 119.914 0.134 0.000 2.555 11 V HA 0.376 4.496 4.120 -0.000 0.000 0.286 11 V C -0.098 176.070 176.094 0.124 0.000 1.044 11 V CA -0.202 62.174 62.300 0.127 0.000 1.026 11 V CB 1.068 32.935 31.823 0.072 0.000 0.981 11 V HN 0.365 nan 8.190 nan 0.000 0.480 12 V N 7.309 127.321 119.914 0.164 0.000 2.444 12 V HA 0.396 4.516 4.120 -0.000 0.000 0.294 12 V C -2.333 173.809 176.094 0.080 0.000 1.022 12 V CA -1.899 60.511 62.300 0.183 0.000 0.850 12 V CB 2.037 34.084 31.823 0.373 0.000 0.992 12 V HN 0.740 nan 8.190 nan 0.000 0.426 13 P HA 0.404 nan 4.420 nan 0.000 0.271 13 P C -0.801 176.481 177.300 -0.029 0.000 1.218 13 P CA 0.038 63.127 63.100 -0.019 0.000 0.780 13 P CB 0.908 32.602 31.700 -0.010 0.000 0.901 14 I N 2.134 122.656 120.570 -0.081 0.000 2.608 14 I HA 0.378 4.548 4.170 -0.000 0.000 0.295 14 I C -0.637 175.433 176.117 -0.079 0.000 1.049 14 I CA -1.023 60.233 61.300 -0.073 0.000 1.063 14 I CB 1.894 39.822 38.000 -0.121 0.000 1.248 14 I HN 0.047 nan 8.210 nan 0.000 0.424 15 L N 6.298 127.492 121.223 -0.048 0.000 2.386 15 L HA 0.631 4.970 4.340 -0.000 0.000 0.271 15 L C -0.610 176.265 176.870 0.010 0.000 0.993 15 L CA -0.710 54.108 54.840 -0.037 0.000 0.819 15 L CB 2.068 44.113 42.059 -0.024 0.000 1.294 15 L HN 0.213 nan 8.230 nan 0.000 0.414 16 V N 3.243 123.176 119.914 0.031 0.000 2.588 16 V HA 0.642 4.762 4.120 -0.000 0.000 0.304 16 V C -0.652 175.521 176.094 0.131 0.000 1.042 16 V CA -0.735 61.644 62.300 0.131 0.000 0.877 16 V CB 2.047 34.037 31.823 0.279 0.000 0.996 16 V HN 0.625 nan 8.190 nan 0.000 0.425 17 E N 4.653 124.938 120.200 0.141 0.000 2.241 17 E HA 0.485 4.835 4.350 -0.000 0.000 0.263 17 E C -1.587 175.102 176.600 0.148 0.000 0.882 17 E CA -0.629 55.846 56.400 0.125 0.000 0.769 17 E CB 2.984 32.728 29.700 0.073 0.000 1.185 17 E HN 0.419 nan 8.360 nan 0.000 0.415 18 L N 2.846 124.172 121.223 0.172 0.000 2.356 18 L HA 0.531 4.871 4.340 -0.000 0.000 0.277 18 L C -1.210 175.660 176.870 0.000 0.000 0.996 18 L CA -0.378 54.542 54.840 0.133 0.000 0.822 18 L CB 1.685 43.925 42.059 0.302 0.000 1.256 18 L HN 0.341 nan 8.230 nan 0.000 0.413 19 D N 3.757 124.102 120.400 -0.091 0.000 2.303 19 D HA 0.681 5.321 4.640 -0.000 0.000 0.236 19 D C 0.003 176.079 176.300 -0.373 0.000 1.068 19 D CA 0.109 53.984 54.000 -0.208 0.000 0.830 19 D CB 2.250 42.975 40.800 -0.124 0.000 1.109 19 D HN 0.811 nan 8.370 nan 0.000 0.496 20 G N 0.802 109.151 108.800 -0.752 0.000 2.533 20 G HA2 0.507 4.466 3.960 -0.000 0.000 0.304 20 G HA3 0.507 4.466 3.960 -0.000 0.000 0.304 20 G C -1.352 173.107 174.900 -0.736 0.000 1.263 20 G CA -0.472 44.025 45.100 -1.005 0.000 0.964 20 G HN 0.289 nan 8.290 nan 0.000 0.479 21 D N 0.179 120.379 120.400 -0.334 0.000 2.613 21 D HA 0.354 4.994 4.640 -0.000 0.000 0.230 21 D C -1.321 175.016 176.300 0.063 0.000 1.365 21 D CA -0.241 53.718 54.000 -0.069 0.000 0.976 21 D CB 1.837 42.594 40.800 -0.070 0.000 1.415 21 D HN 0.193 nan 8.370 nan 0.000 0.589 22 V N 5.170 125.198 119.914 0.190 0.000 2.407 22 V HA 0.408 4.527 4.120 -0.000 0.000 0.291 22 V C 0.932 177.119 176.094 0.156 0.000 1.018 22 V CA -0.805 61.600 62.300 0.175 0.000 0.842 22 V CB 1.160 33.034 31.823 0.086 0.000 0.996 22 V HN 0.784 nan 8.190 nan 0.000 0.426 23 N N 4.016 122.805 118.700 0.147 0.000 2.710 23 N HA -0.268 4.472 4.740 -0.000 0.000 0.249 23 N C 1.204 176.616 175.510 -0.163 0.000 1.059 23 N CA 0.687 53.767 53.050 0.049 0.000 0.720 23 N CB -0.547 38.005 38.487 0.109 0.000 0.983 23 N HN 1.367 nan 8.380 nan 0.000 0.544 24 G N -0.834 107.904 108.800 -0.102 0.000 2.199 24 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.254 24 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.254 24 G C -0.139 174.672 174.900 -0.148 0.000 0.982 24 G CA 0.571 45.583 45.100 -0.146 0.000 0.632 24 G HN 0.736 nan 8.290 nan 0.000 0.529 25 H N 1.756 120.865 119.070 0.065 0.000 2.934 25 H HA 0.443 4.998 4.556 -0.000 0.000 0.273 25 H C 0.530 175.956 175.328 0.163 0.000 1.121 25 H CA -0.088 56.011 56.048 0.085 0.000 1.451 25 H CB 0.624 30.416 29.762 0.051 0.000 1.469 25 H HN 0.117 nan 8.280 nan 0.000 0.476 26 K N 4.418 124.944 120.400 0.211 0.000 2.205 26 K HA 0.269 4.589 4.320 -0.000 0.000 0.279 26 K C -0.714 176.026 176.600 0.234 0.000 1.027 26 K CA -0.377 55.986 56.287 0.126 0.000 0.932 26 K CB 1.029 33.551 32.500 0.038 0.000 1.032 26 K HN 0.460 nan 8.250 nan 0.000 0.466 27 F N -2.139 117.805 119.950 -0.010 0.000 2.668 27 F HA 0.554 5.081 4.527 -0.000 0.000 0.309 27 F C -0.954 174.846 175.800 0.000 0.000 1.117 27 F CA -1.012 56.980 58.000 -0.013 0.000 0.951 27 F CB 1.396 40.365 39.000 -0.051 0.000 1.323 27 F HN 0.198 nan 8.300 nan 0.000 0.451 28 S N 0.921 116.705 115.700 0.141 0.000 2.536 28 S HA 0.835 5.305 4.470 -0.000 0.000 0.287 28 S C -1.380 173.358 174.600 0.230 0.000 1.101 28 S CA -0.757 57.491 58.200 0.080 0.000 0.950 28 S CB 2.098 65.327 63.200 0.049 0.000 1.056 28 S HN 0.635 nan 8.310 nan 0.000 0.481 29 V N 1.965 122.027 119.914 0.247 0.000 2.656 29 V HA 0.632 4.751 4.120 -0.000 0.000 0.307 29 V C -0.383 175.844 176.094 0.222 0.000 1.051 29 V CA -0.583 61.903 62.300 0.309 0.000 0.893 29 V CB 2.170 34.268 31.823 0.458 0.000 0.999 29 V HN 0.864 nan 8.190 nan 0.000 0.426 30 S N 1.871 117.680 115.700 0.183 0.000 2.503 30 S HA 0.885 5.354 4.470 -0.000 0.000 0.301 30 S C 0.124 174.764 174.600 0.067 0.000 1.087 30 S CA -0.438 57.827 58.200 0.108 0.000 1.042 30 S CB 1.892 65.129 63.200 0.062 0.000 1.043 30 S HN 1.152 nan 8.310 nan 0.000 0.489 31 G N 1.270 110.057 108.800 -0.021 0.000 2.612 31 G HA2 0.735 4.695 3.960 -0.000 0.000 0.298 31 G HA3 0.735 4.695 3.960 -0.000 0.000 0.298 31 G C -1.672 173.049 174.900 -0.299 0.000 1.336 31 G CA -0.847 44.056 45.100 -0.329 0.000 0.953 31 G HN 0.621 nan 8.290 nan 0.000 0.482 32 E N -0.615 119.341 120.200 -0.406 0.000 2.412 32 E HA 0.838 5.188 4.350 -0.000 0.000 0.279 32 E C 0.088 176.503 176.600 -0.308 0.000 0.984 32 E CA -0.321 55.917 56.400 -0.271 0.000 0.788 32 E CB 1.603 31.199 29.700 -0.174 0.000 1.277 32 E HN 1.522 nan 8.360 nan 0.000 0.455 33 G N 0.317 108.979 108.800 -0.230 0.000 2.513 33 G HA2 0.444 4.404 3.960 -0.000 0.000 0.182 33 G HA3 0.444 4.404 3.960 -0.000 0.000 0.182 33 G C -1.586 173.199 174.900 -0.192 0.000 1.190 33 G CA -0.091 44.878 45.100 -0.218 0.000 0.987 33 G HN 1.009 nan 8.290 nan 0.000 0.479 34 E N -1.258 118.806 120.200 -0.226 0.000 2.407 34 E HA 0.602 4.952 4.350 -0.000 0.000 0.279 34 E C -0.570 175.805 176.600 -0.375 0.000 1.012 34 E CA -0.731 55.527 56.400 -0.236 0.000 0.800 34 E CB 1.621 31.239 29.700 -0.137 0.000 1.276 34 E HN 1.403 nan 8.360 nan 0.000 0.452 35 G N 0.290 108.785 108.800 -0.509 0.000 2.563 35 G HA2 0.501 4.461 3.960 -0.000 0.000 0.302 35 G HA3 0.501 4.461 3.960 -0.000 0.000 0.302 35 G C -1.581 173.261 174.900 -0.097 0.000 1.301 35 G CA -0.471 44.196 45.100 -0.721 0.000 0.965 35 G HN 0.414 nan 8.290 nan 0.000 0.480 36 D N 0.893 121.360 120.400 0.111 0.000 2.363 36 D HA 0.439 5.079 4.640 -0.000 0.000 0.258 36 D C 1.150 177.658 176.300 0.347 0.000 1.259 36 D CA -0.095 54.080 54.000 0.291 0.000 0.921 36 D CB 1.243 42.220 40.800 0.296 0.000 1.201 36 D HN 0.387 nan 8.370 nan 0.000 0.524 37 A N 1.760 124.846 122.820 0.443 0.000 2.070 37 A HA -0.116 4.204 4.320 -0.000 0.000 0.220 37 A C 1.996 179.651 177.584 0.119 0.000 1.159 37 A CA 1.437 53.657 52.037 0.305 0.000 0.656 37 A CB -0.271 18.875 19.000 0.244 0.000 0.800 37 A HN 0.493 nan 8.150 nan 0.000 0.453 38 T N -1.076 113.484 114.554 0.010 0.000 2.759 38 T HA -0.182 4.167 4.350 -0.000 0.000 0.269 38 T C 1.115 175.519 174.700 -0.493 0.000 1.042 38 T CA 1.932 63.852 62.100 -0.300 0.000 1.140 38 T CB -0.419 68.158 68.868 -0.485 0.000 0.864 38 T HN 0.727 nan 8.240 nan 0.000 0.455 39 Y N -0.225 120.164 120.300 0.148 0.000 2.467 39 Y HA 0.445 4.995 4.550 -0.000 0.000 0.250 39 Y C 1.700 177.733 175.900 0.221 0.000 1.155 39 Y CA -0.434 57.771 58.100 0.174 0.000 1.249 39 Y CB 0.152 38.728 38.460 0.194 0.000 1.146 39 Y HN 0.222 nan 8.280 nan 0.000 0.524 40 G N 1.650 110.605 108.800 0.259 0.000 2.273 40 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.280 40 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.280 40 G C -0.009 175.012 174.900 0.200 0.000 1.047 40 G CA 0.433 45.671 45.100 0.230 0.000 0.869 40 G HN 0.370 nan 8.290 nan 0.000 0.502 41 K N -0.340 120.137 120.400 0.129 0.000 2.324 41 K HA 0.775 5.095 4.320 -0.000 0.000 0.253 41 K C -0.387 176.102 176.600 -0.185 0.000 0.932 41 K CA -1.025 55.167 56.287 -0.157 0.000 0.799 41 K CB 1.035 33.437 32.500 -0.163 0.000 1.154 41 K HN 0.144 nan 8.250 nan 0.000 0.425 42 L N 2.836 123.888 121.223 -0.285 0.000 2.386 42 L HA 0.488 4.828 4.340 -0.000 0.000 0.271 42 L C -0.684 176.028 176.870 -0.262 0.000 0.993 42 L CA -0.865 53.809 54.840 -0.277 0.000 0.819 42 L CB 2.418 44.355 42.059 -0.202 0.000 1.294 42 L HN 0.798 nan 8.230 nan 0.000 0.414 43 T N 1.287 115.694 114.554 -0.246 0.000 2.840 43 T HA 0.792 5.142 4.350 -0.000 0.000 0.287 43 T C -0.747 173.815 174.700 -0.229 0.000 0.991 43 T CA -0.654 61.321 62.100 -0.209 0.000 0.964 43 T CB 1.356 70.114 68.868 -0.183 0.000 0.954 43 T HN 0.347 nan 8.240 nan 0.000 0.438 44 L N 1.922 123.001 121.223 -0.240 0.000 2.445 44 L HA 0.661 5.001 4.340 -0.000 0.000 0.262 44 L C -0.627 175.958 176.870 -0.475 0.000 0.974 44 L CA -0.989 53.603 54.840 -0.412 0.000 0.822 44 L CB 2.883 44.667 42.059 -0.458 0.000 1.339 44 L HN 0.645 nan 8.230 nan 0.000 0.409 45 K N 2.021 122.048 120.400 -0.622 0.000 2.397 45 K HA 0.674 4.994 4.320 -0.000 0.000 0.253 45 K C -1.841 174.333 176.600 -0.710 0.000 0.932 45 K CA -0.437 55.564 56.287 -0.477 0.000 0.795 45 K CB 1.472 33.822 32.500 -0.251 0.000 1.159 45 K HN 0.301 nan 8.250 nan 0.000 0.424 46 F N 4.375 124.194 119.950 -0.219 0.000 2.495 46 F HA 0.500 5.027 4.527 -0.000 0.000 0.327 46 F C -0.126 175.610 175.800 -0.107 0.000 1.103 46 F CA -1.016 56.844 58.000 -0.234 0.000 0.949 46 F CB 1.379 40.139 39.000 -0.399 0.000 1.142 46 F HN 0.171 nan 8.300 nan 0.000 0.457 47 I N 2.204 122.913 120.570 0.230 0.000 2.465 47 I HA 0.158 4.328 4.170 -0.000 0.000 0.291 47 I C -0.487 175.878 176.117 0.413 0.000 1.014 47 I CA -0.964 60.506 61.300 0.283 0.000 1.093 47 I CB 1.454 39.536 38.000 0.135 0.000 1.267 47 I HN 0.597 nan 8.210 nan 0.000 0.431 48 C N 6.257 125.868 119.300 0.519 0.000 2.540 48 C HA 0.234 4.693 4.460 -0.000 0.000 0.377 48 C C 1.856 176.984 174.990 0.230 0.000 1.274 48 C CA -0.003 59.231 59.018 0.360 0.000 1.718 48 C CB -1.002 26.904 27.740 0.278 0.000 2.391 48 C HN 0.962 nan 8.230 nan 0.000 0.565 49 T N 0.684 115.350 114.554 0.186 0.000 3.129 49 T HA -0.044 4.306 4.350 -0.000 0.000 0.251 49 T C 1.161 175.923 174.700 0.104 0.000 1.117 49 T CA 1.114 63.289 62.100 0.125 0.000 1.034 49 T CB -0.357 68.571 68.868 0.100 0.000 0.968 49 T HN 0.831 nan 8.240 nan 0.000 0.526 50 T N -2.318 112.308 114.554 0.121 0.000 3.054 50 T HA 0.626 4.976 4.350 -0.000 0.000 0.255 50 T C 1.268 176.018 174.700 0.083 0.000 1.035 50 T CA 0.109 62.268 62.100 0.099 0.000 0.941 50 T CB 0.257 69.198 68.868 0.122 0.000 1.026 50 T HN 0.810 nan 8.240 nan 0.000 0.533 51 G N 1.643 110.494 108.800 0.085 0.000 2.348 51 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.199 51 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.199 51 G C -1.458 173.475 174.900 0.055 0.000 1.235 51 G CA -0.967 44.170 45.100 0.062 0.000 1.264 51 G HN 0.336 nan 8.290 nan 0.000 0.543 52 K N 0.572 120.978 120.400 0.010 0.000 2.298 52 K HA 0.478 4.798 4.320 -0.000 0.000 0.280 52 K C -0.027 176.508 176.600 -0.108 0.000 1.032 52 K CA -0.568 55.699 56.287 -0.032 0.000 0.958 52 K CB 1.596 34.055 32.500 -0.069 0.000 0.978 52 K HN 0.501 nan 8.250 nan 0.000 0.472 53 L N 6.430 127.538 121.223 -0.192 0.000 2.410 53 L HA 0.116 4.456 4.340 -0.000 0.000 0.273 53 L C -1.492 175.137 176.870 -0.402 0.000 1.144 53 L CA -0.904 53.658 54.840 -0.463 0.000 0.863 53 L CB 0.689 42.261 42.059 -0.812 0.000 1.140 53 L HN 0.457 nan 8.230 nan 0.000 0.463 54 P HA 0.021 nan 4.420 nan 0.000 0.249 54 P C -0.420 176.590 177.300 -0.484 0.000 1.229 54 P CA 0.435 63.301 63.100 -0.389 0.000 0.788 54 P CB 0.042 31.495 31.700 -0.412 0.000 1.072 55 V N -5.254 114.288 119.914 -0.620 0.000 3.102 55 V HA 0.730 4.850 4.120 -0.000 0.000 0.312 55 V C -3.194 172.606 176.094 -0.490 0.000 1.135 55 V CA -3.357 58.548 62.300 -0.658 0.000 1.022 55 V CB 1.470 32.955 31.823 -0.563 0.000 1.056 55 V HN -0.354 nan 8.190 nan 0.000 0.436 56 P HA 0.231 nan 4.420 nan 0.000 0.271 56 P C -0.146 177.125 177.300 -0.049 0.000 1.216 56 P CA 0.148 63.191 63.100 -0.094 0.000 0.776 56 P CB 0.426 32.091 31.700 -0.059 0.000 0.881 57 W N 4.105 125.476 121.300 0.119 0.000 2.321 57 W HA -0.159 4.501 4.660 -0.000 0.000 0.306 57 W C -0.659 175.948 176.519 0.146 0.000 1.217 57 W CA 1.541 58.986 57.345 0.166 0.000 1.257 57 W CB -2.430 27.208 29.460 0.296 0.000 1.145 57 W HN 0.546 nan 8.180 nan 0.000 0.509 58 P HA -0.199 nan 4.420 nan 0.000 0.218 58 P C 1.617 179.129 177.300 0.354 0.000 1.148 58 P CA 2.817 66.144 63.100 0.380 0.000 0.822 58 P CB -0.593 31.317 31.700 0.350 0.000 0.784 59 T N -3.326 111.290 114.554 0.102 0.000 2.977 59 T HA -0.071 4.279 4.350 -0.000 0.000 0.271 59 T C 1.451 176.356 174.700 0.342 0.000 1.105 59 T CA 0.971 63.193 62.100 0.203 0.000 1.116 59 T CB -1.026 67.895 68.868 0.089 0.000 0.878 59 T HN 0.090 nan 8.240 nan 0.000 0.509 60 L N 0.190 121.489 121.223 0.128 0.000 2.640 60 L HA 0.277 4.617 4.340 -0.000 0.000 0.230 60 L C 2.419 179.117 176.870 -0.286 0.000 1.123 60 L CA -0.183 54.530 54.840 -0.213 0.000 0.900 60 L CB -0.008 41.689 42.059 -0.604 0.000 1.146 60 L HN 0.103 nan 8.230 nan 0.000 0.484 61 V N 0.643 120.598 119.914 0.069 0.000 2.287 61 V HA -0.321 3.798 4.120 -0.000 0.000 0.248 61 V C 2.781 178.911 176.094 0.060 0.000 1.053 61 V CA 2.781 65.109 62.300 0.045 0.000 1.027 61 V CB -0.857 30.884 31.823 -0.137 0.000 0.646 61 V HN 0.683 nan 8.190 nan 0.000 0.447 62 T N -3.332 111.333 114.554 0.185 0.000 2.915 62 T HA -0.183 4.167 4.350 -0.000 0.000 0.269 62 T C 1.732 176.550 174.700 0.197 0.000 1.071 62 T CA 1.868 64.114 62.100 0.244 0.000 1.132 62 T CB -0.587 68.559 68.868 0.465 0.000 0.878 62 T HN 0.466 nan 8.240 nan 0.000 0.479 63 T N 1.395 115.992 114.554 0.071 0.000 2.812 63 T HA 0.199 4.549 4.350 -0.000 0.000 0.264 63 T C 0.508 175.233 174.700 0.042 0.000 1.042 63 T CA 0.447 62.545 62.100 -0.003 0.000 1.140 63 T CB -0.384 68.378 68.868 -0.177 0.000 0.870 63 T HN 0.281 nan 8.240 nan 0.000 0.445 69 Q N 0.432 120.185 119.800 -0.079 0.000 2.500 69 Q HA -0.068 4.271 4.340 -0.000 0.000 0.213 69 Q C 2.078 177.730 176.000 -0.580 0.000 0.974 69 Q CA 1.659 57.155 55.803 -0.512 0.000 0.918 69 Q CB -0.008 28.048 28.738 -1.137 0.000 0.980 69 Q HN 1.126 nan 8.270 nan 0.000 0.505 70 C N -1.396 117.739 119.300 -0.276 0.000 2.430 70 C HA -0.027 4.433 4.460 -0.000 0.000 0.288 70 C C 1.598 176.145 174.990 -0.739 0.000 1.448 70 C CA -0.210 58.558 59.018 -0.418 0.000 1.784 70 C CB -1.358 26.136 27.740 -0.409 0.000 1.776 70 C HN 0.260 nan 8.230 nan 0.000 0.547 71 F N 1.850 121.714 119.950 -0.143 0.000 2.765 71 F HA 0.230 4.756 4.527 -0.000 0.000 0.302 71 F C 1.564 177.353 175.800 -0.017 0.000 1.111 71 F CA -0.085 57.890 58.000 -0.043 0.000 1.359 71 F CB -0.491 38.538 39.000 0.048 0.000 1.097 71 F HN 0.013 nan 8.300 nan 0.000 0.577 72 S N 1.063 116.808 115.700 0.075 0.000 2.558 72 S HA 0.037 4.506 4.470 -0.000 0.000 0.288 72 S C 0.577 175.261 174.600 0.140 0.000 1.318 72 S CA -0.482 57.774 58.200 0.094 0.000 1.056 72 S CB 0.419 63.676 63.200 0.096 0.000 0.853 72 S HN 0.268 nan 8.310 nan 0.000 0.505 73 R N 2.165 122.715 120.500 0.083 0.000 2.248 73 R HA 0.146 4.486 4.340 -0.000 0.000 0.328 73 R C -1.551 174.741 176.300 -0.013 0.000 1.067 73 R CA -0.128 56.011 56.100 0.065 0.000 0.924 73 R CB 0.132 30.458 30.300 0.044 0.000 1.013 73 R HN 0.567 nan 8.270 nan 0.000 0.454 74 Y N 6.624 126.888 120.300 -0.059 0.000 2.385 74 Y HA 0.299 4.848 4.550 -0.000 0.000 0.341 74 Y C -1.762 174.055 175.900 -0.137 0.000 0.965 74 Y CA -2.385 55.652 58.100 -0.104 0.000 1.180 74 Y CB 1.294 39.699 38.460 -0.092 0.000 1.139 74 Y HN 0.605 nan 8.280 nan 0.000 0.502 75 P HA -0.026 nan 4.420 nan 0.000 0.269 75 P C 0.378 177.597 177.300 -0.136 0.000 1.217 75 P CA 0.064 63.087 63.100 -0.129 0.000 0.783 75 P CB 0.984 32.572 31.700 -0.187 0.000 0.898 76 D N 0.160 120.542 120.400 -0.030 0.000 2.190 76 D HA -0.200 4.440 4.640 -0.000 0.000 0.200 76 D C 1.567 177.873 176.300 0.009 0.000 0.992 76 D CA 1.471 55.472 54.000 0.003 0.000 0.854 76 D CB -0.533 40.290 40.800 0.038 0.000 0.936 76 D HN 0.645 nan 8.370 nan 0.000 0.462 77 H N -0.815 118.257 119.070 0.004 0.000 2.559 77 H HA 0.106 4.662 4.556 -0.000 0.000 0.273 77 H C 1.234 176.571 175.328 0.015 0.000 1.000 77 H CA 0.404 56.451 56.048 -0.002 0.000 1.195 77 H CB -0.182 29.570 29.762 -0.017 0.000 1.368 77 H HN 0.172 nan 8.280 nan 0.000 0.592 78 M N 0.386 119.831 119.600 -0.258 0.000 2.412 78 M HA 0.152 4.632 4.480 -0.000 0.000 0.315 78 M C 1.335 177.686 176.300 0.086 0.000 1.092 78 M CA -0.104 55.155 55.300 -0.068 0.000 0.974 78 M CB 0.715 33.156 32.600 -0.265 0.000 1.437 78 M HN 0.022 nan 8.290 nan 0.000 0.524 79 K N 0.700 121.094 120.400 -0.010 0.000 2.209 79 K HA -0.052 4.268 4.320 -0.000 0.000 0.204 79 K C 1.644 178.144 176.600 -0.166 0.000 1.048 79 K CA 1.044 57.291 56.287 -0.067 0.000 0.940 79 K CB 0.103 32.568 32.500 -0.057 0.000 0.729 79 K HN 0.295 nan 8.250 nan 0.000 0.451 80 R N -0.262 120.107 120.500 -0.217 0.000 2.328 80 R HA -0.068 4.271 4.340 -0.000 0.000 0.207 80 R C 0.601 176.556 176.300 -0.575 0.000 1.056 80 R CA 0.817 56.686 56.100 -0.384 0.000 1.016 80 R CB -0.031 30.013 30.300 -0.425 0.000 0.872 80 R HN 0.343 nan 8.270 nan 0.000 0.471 81 H N -1.510 117.460 119.070 -0.167 0.000 2.542 81 H HA 0.102 4.658 4.556 -0.000 0.000 0.283 81 H C -0.470 174.677 175.328 -0.302 0.000 1.059 81 H CA -0.270 55.673 56.048 -0.175 0.000 1.162 81 H CB 0.383 30.001 29.762 -0.240 0.000 1.539 81 H HN -0.057 nan 8.280 nan 0.000 0.543 82 D N 0.525 120.623 120.400 -0.502 0.000 2.500 82 D HA -0.051 4.589 4.640 -0.000 0.000 0.219 82 D C 0.870 176.945 176.300 -0.375 0.000 1.137 82 D CA -0.464 53.026 54.000 -0.850 0.000 0.946 82 D CB -0.322 39.840 40.800 -1.063 0.000 1.022 82 D HN 0.191 nan 8.370 nan 0.000 0.518 83 F N 3.339 123.032 119.950 -0.428 0.000 2.095 83 F HA -0.203 4.323 4.527 -0.000 0.000 0.298 83 F C 1.196 176.779 175.800 -0.362 0.000 1.104 83 F CA 1.558 59.303 58.000 -0.426 0.000 1.232 83 F CB -0.229 38.409 39.000 -0.603 0.000 0.987 83 F HN 0.235 nan 8.300 nan 0.000 0.475 84 F N 0.992 120.843 119.950 -0.165 0.000 2.102 84 F HA -0.148 4.379 4.527 -0.000 0.000 0.298 84 F C 2.381 178.064 175.800 -0.195 0.000 1.105 84 F CA 1.817 59.705 58.000 -0.186 0.000 1.239 84 F CB -1.009 37.965 39.000 -0.044 0.000 0.991 84 F HN -0.121 nan 8.300 nan 0.000 0.474 85 K N 0.134 120.468 120.400 -0.109 0.000 2.155 85 K HA -0.098 4.222 4.320 -0.000 0.000 0.203 85 K C 2.254 178.808 176.600 -0.077 0.000 1.052 85 K CA 1.379 57.574 56.287 -0.154 0.000 0.948 85 K CB -0.420 31.910 32.500 -0.284 0.000 0.728 85 K HN 0.307 nan 8.250 nan 0.000 0.448 86 S N 0.978 116.554 115.700 -0.206 0.000 2.442 86 S HA -0.099 4.371 4.470 -0.000 0.000 0.236 86 S C 2.032 176.517 174.600 -0.191 0.000 1.007 86 S CA 0.995 59.076 58.200 -0.198 0.000 0.965 86 S CB -0.145 62.907 63.200 -0.246 0.000 0.773 86 S HN 0.270 nan 8.310 nan 0.000 0.504 87 A N 0.742 123.408 122.820 -0.257 0.000 2.251 87 A HA 0.442 4.762 4.320 -0.000 0.000 0.209 87 A C 0.873 178.473 177.584 0.026 0.000 1.187 87 A CA 0.013 51.954 52.037 -0.160 0.000 0.823 87 A CB -0.272 18.591 19.000 -0.230 0.000 0.846 87 A HN 0.474 nan 8.150 nan 0.000 0.486 88 M N -0.046 119.609 119.600 0.092 0.000 2.342 88 M HA 0.272 4.752 4.480 -0.000 0.000 0.332 88 M C -1.756 174.588 176.300 0.073 0.000 1.166 88 M CA -2.627 52.787 55.300 0.191 0.000 1.086 88 M CB 0.519 33.374 32.600 0.425 0.000 1.541 88 M HN -0.062 nan 8.290 nan 0.000 0.462 89 P HA 0.029 nan 4.420 nan 0.000 0.235 89 P C 0.455 177.851 177.300 0.160 0.000 1.177 89 P CA 0.873 64.048 63.100 0.125 0.000 0.785 89 P CB 0.291 31.949 31.700 -0.070 0.000 0.885 90 E N 0.376 120.627 120.200 0.084 0.000 2.153 90 E HA 0.141 4.491 4.350 -0.000 0.000 0.194 90 E C 1.381 178.021 176.600 0.067 0.000 0.988 90 E CA 1.278 57.718 56.400 0.066 0.000 0.811 90 E CB -0.744 28.982 29.700 0.045 0.000 0.746 90 E HN 0.331 nan 8.360 nan 0.000 0.466 91 G N -0.634 108.210 108.800 0.074 0.000 2.610 91 G HA2 -0.059 3.900 3.960 -0.000 0.000 0.304 91 G HA3 -0.059 3.900 3.960 -0.000 0.000 0.304 91 G C -1.147 173.809 174.900 0.093 0.000 1.309 91 G CA -0.551 44.556 45.100 0.011 0.000 0.906 91 G HN 0.282 nan 8.290 nan 0.000 0.521 92 Y N -3.087 117.289 120.300 0.127 0.000 2.588 92 Y HA 0.771 5.321 4.550 -0.000 0.000 0.343 92 Y C -0.159 175.845 175.900 0.173 0.000 1.065 92 Y CA -1.619 56.587 58.100 0.177 0.000 1.038 92 Y CB 1.127 39.762 38.460 0.292 0.000 1.297 92 Y HN 0.728 nan 8.280 nan 0.000 0.467 93 V N 2.667 122.815 119.914 0.391 0.000 2.465 93 V HA 0.353 4.473 4.120 -0.000 0.000 0.279 93 V C -0.480 175.847 176.094 0.388 0.000 1.045 93 V CA -0.465 62.007 62.300 0.287 0.000 0.938 93 V CB 1.247 33.184 31.823 0.190 0.000 0.986 93 V HN 0.841 nan 8.190 nan 0.000 0.467 94 Q N 3.753 123.760 119.800 0.345 0.000 2.341 94 Q HA 0.487 4.827 4.340 -0.000 0.000 0.268 94 Q C -0.930 175.190 176.000 0.201 0.000 1.013 94 Q CA -0.481 55.513 55.803 0.319 0.000 0.798 94 Q CB 1.528 30.512 28.738 0.410 0.000 1.253 94 Q HN 0.806 nan 8.270 nan 0.000 0.457 95 E N 3.331 123.624 120.200 0.155 0.000 2.199 95 E HA 0.548 4.897 4.350 -0.000 0.000 0.269 95 E C -1.015 175.641 176.600 0.093 0.000 0.899 95 E CA -0.773 55.691 56.400 0.107 0.000 0.772 95 E CB 1.963 31.713 29.700 0.083 0.000 1.155 95 E HN 0.439 nan 8.360 nan 0.000 0.408 96 R N 1.148 121.684 120.500 0.061 0.000 2.771 96 R HA 0.509 4.849 4.340 -0.000 0.000 0.274 96 R C -1.014 175.259 176.300 -0.044 0.000 0.987 96 R CA -0.864 55.249 56.100 0.022 0.000 0.908 96 R CB 2.336 32.638 30.300 0.003 0.000 1.213 96 R HN 0.393 nan 8.270 nan 0.000 0.468 97 T N 2.528 117.028 114.554 -0.090 0.000 2.797 97 T HA 0.507 4.856 4.350 -0.000 0.000 0.279 97 T C 0.025 174.481 174.700 -0.407 0.000 0.991 97 T CA -0.490 61.437 62.100 -0.289 0.000 0.979 97 T CB 0.947 69.569 68.868 -0.410 0.000 0.943 97 T HN 0.316 nan 8.240 nan 0.000 0.444 98 I N 3.603 123.855 120.570 -0.531 0.000 2.382 98 I HA 0.367 4.537 4.170 -0.000 0.000 0.285 98 I C -0.928 174.783 176.117 -0.677 0.000 1.007 98 I CA -0.726 60.175 61.300 -0.664 0.000 1.142 98 I CB 0.871 38.423 38.000 -0.747 0.000 1.289 98 I HN 0.535 nan 8.210 nan 0.000 0.453 99 F N 6.128 125.887 119.950 -0.318 0.000 2.371 99 F HA 0.373 4.900 4.527 -0.001 0.000 0.363 99 F C -0.024 175.588 175.800 -0.312 0.000 1.122 99 F CA -0.428 57.440 58.000 -0.220 0.000 1.129 99 F CB 0.360 39.307 39.000 -0.087 0.000 1.173 99 F HN 0.229 nan 8.300 nan 0.000 0.489 100 F N 3.332 123.291 119.950 0.015 0.000 2.438 100 F HA 0.204 4.731 4.527 -0.001 0.000 0.360 100 F C 0.856 176.676 175.800 0.032 0.000 1.118 100 F CA -0.747 57.270 58.000 0.028 0.000 1.164 100 F CB 0.511 39.526 39.000 0.025 0.000 1.131 100 F HN 0.353 nan 8.300 nan 0.000 0.527 101 K N 4.152 124.652 120.400 0.167 0.000 2.530 101 K HA -0.127 4.193 4.320 -0.000 0.000 0.280 101 K C 0.245 176.901 176.600 0.094 0.000 1.004 101 K CA 0.544 56.891 56.287 0.101 0.000 1.071 101 K CB 0.173 32.717 32.500 0.074 0.000 0.876 101 K HN 0.723 nan 8.250 nan 0.000 0.487 102 D N 1.827 122.257 120.400 0.050 0.000 2.911 102 D HA -0.223 4.416 4.640 -0.000 0.000 0.227 102 D C -0.313 176.004 176.300 0.028 0.000 1.164 102 D CA 1.320 55.339 54.000 0.031 0.000 0.782 102 D CB -0.428 40.392 40.800 0.033 0.000 1.094 102 D HN 0.669 nan 8.370 nan 0.000 0.425 103 D N -2.072 118.339 120.400 0.020 0.000 3.103 103 D HA 0.507 5.147 4.640 -0.000 0.000 0.337 103 D C 0.585 176.745 176.300 -0.234 0.000 1.356 103 D CA 0.227 54.199 54.000 -0.048 0.000 0.951 103 D CB 0.634 41.465 40.800 0.053 0.000 1.438 103 D HN 0.007 nan 8.370 nan 0.000 0.562 104 G N -0.726 107.618 108.800 -0.759 0.000 2.535 104 G HA2 0.484 4.444 3.960 -0.000 0.000 0.282 104 G HA3 0.484 4.444 3.960 -0.000 0.000 0.282 104 G C -0.423 173.959 174.900 -0.864 0.000 1.350 104 G CA -0.240 44.085 45.100 -1.292 0.000 1.039 104 G HN 0.647 nan 8.290 nan 0.000 0.509 105 N N -2.799 115.527 118.700 -0.623 0.000 2.262 105 N HA 0.487 5.227 4.740 -0.000 0.000 0.295 105 N C -1.748 173.904 175.510 0.237 0.000 1.161 105 N CA -0.840 52.119 53.050 -0.152 0.000 0.767 105 N CB 1.612 39.913 38.487 -0.310 0.000 1.499 105 N HN 0.326 nan 8.380 nan 0.000 0.476 106 Y N 0.071 120.487 120.300 0.194 0.000 2.387 106 Y HA 0.512 5.062 4.550 -0.001 0.000 0.330 106 Y C 0.051 175.910 175.900 -0.068 0.000 1.133 106 Y CA -1.014 57.166 58.100 0.133 0.000 1.152 106 Y CB 1.483 40.038 38.460 0.158 0.000 1.215 106 Y HN 0.428 nan 8.280 nan 0.000 0.466 107 K N 1.594 122.069 120.400 0.124 0.000 2.426 107 K HA 0.555 4.875 4.320 -0.000 0.000 0.254 107 K C -0.802 175.810 176.600 0.020 0.000 0.936 107 K CA -0.691 55.604 56.287 0.013 0.000 0.801 107 K CB 1.931 34.422 32.500 -0.013 0.000 1.139 107 K HN 0.773 nan 8.250 nan 0.000 0.424 108 T N -0.112 114.451 114.554 0.015 0.000 2.893 108 T HA 0.554 4.904 4.350 -0.000 0.000 0.291 108 T C -0.716 174.005 174.700 0.036 0.000 1.028 108 T CA -1.023 61.087 62.100 0.017 0.000 0.995 108 T CB 1.971 70.854 68.868 0.026 0.000 1.051 108 T HN 0.602 nan 8.240 nan 0.000 0.470 109 R N 1.186 121.708 120.500 0.038 0.000 2.574 109 R HA 0.730 5.070 4.340 -0.000 0.000 0.288 109 R C -1.733 174.607 176.300 0.067 0.000 1.004 109 R CA -0.696 55.439 56.100 0.059 0.000 0.895 109 R CB 1.647 31.974 30.300 0.045 0.000 1.191 109 R HN 1.021 nan 8.270 nan 0.000 0.444 110 A N 3.634 126.514 122.820 0.099 0.000 2.449 110 A HA 0.489 4.809 4.320 -0.000 0.000 0.302 110 A C -1.272 176.374 177.584 0.103 0.000 1.048 110 A CA -0.787 51.312 52.037 0.103 0.000 0.708 110 A CB 1.802 20.882 19.000 0.133 0.000 1.274 110 A HN 0.783 nan 8.150 nan 0.000 0.410 111 E N 0.891 121.129 120.200 0.063 0.000 2.151 111 E HA 0.507 4.856 4.350 -0.000 0.000 0.275 111 E C -1.310 175.268 176.600 -0.036 0.000 0.936 111 E CA -0.673 55.743 56.400 0.026 0.000 0.777 111 E CB 2.236 31.950 29.700 0.023 0.000 1.108 111 E HN 0.327 nan 8.360 nan 0.000 0.401 112 V N 4.661 124.470 119.914 -0.175 0.000 2.376 112 V HA 0.370 4.489 4.120 -0.000 0.000 0.287 112 V C -0.187 175.709 176.094 -0.330 0.000 1.015 112 V CA -0.523 61.598 62.300 -0.298 0.000 0.834 112 V CB 0.872 32.369 31.823 -0.543 0.000 1.001 112 V HN 0.670 nan 8.190 nan 0.000 0.428 113 K N 3.290 123.581 120.400 -0.182 0.000 2.578 113 K HA 0.593 4.912 4.320 -0.000 0.000 0.287 113 K C -1.504 175.032 176.600 -0.106 0.000 1.010 113 K CA -0.937 55.296 56.287 -0.089 0.000 0.889 113 K CB 1.551 34.043 32.500 -0.014 0.000 1.514 113 K HN 0.183 nan 8.250 nan 0.000 0.424 114 F N 1.589 121.526 119.950 -0.021 0.000 2.443 114 F HA 0.202 4.729 4.527 -0.000 0.000 0.353 114 F C 0.129 175.920 175.800 -0.015 0.000 1.101 114 F CA 0.330 58.316 58.000 -0.022 0.000 1.226 114 F CB 1.144 40.115 39.000 -0.048 0.000 1.140 114 F HN 0.392 nan 8.300 nan 0.000 0.557 115 E N 2.614 122.889 120.200 0.124 0.000 2.207 115 E HA 0.437 4.786 4.350 -0.000 0.000 0.250 115 E C 0.587 177.248 176.600 0.102 0.000 0.890 115 E CA -0.255 56.196 56.400 0.086 0.000 0.749 115 E CB 1.298 31.020 29.700 0.036 0.000 1.193 115 E HN 0.852 nan 8.360 nan 0.000 0.423 116 G N 3.947 112.807 108.800 0.099 0.000 2.591 116 G HA2 -0.347 3.612 3.960 -0.000 0.000 0.298 116 G HA3 -0.347 3.612 3.960 -0.000 0.000 0.298 116 G C 0.347 175.334 174.900 0.145 0.000 1.195 116 G CA 0.299 45.449 45.100 0.082 0.000 0.989 116 G HN 0.617 nan 8.290 nan 0.000 0.551 117 D N 1.312 121.789 120.400 0.129 0.000 2.340 117 D HA 0.229 4.868 4.640 -0.000 0.000 0.217 117 D C 0.771 177.234 176.300 0.271 0.000 1.081 117 D CA 0.900 55.007 54.000 0.178 0.000 0.842 117 D CB 0.215 41.058 40.800 0.073 0.000 0.934 117 D HN 0.299 nan 8.370 nan 0.000 0.511 118 T N 1.708 116.372 114.554 0.182 0.000 2.795 118 T HA 0.208 4.558 4.350 -0.000 0.000 0.282 118 T C 0.005 174.599 174.700 -0.176 0.000 0.980 118 T CA -0.590 61.531 62.100 0.035 0.000 1.012 118 T CB 2.012 70.885 68.868 0.009 0.000 0.936 118 T HN -0.073 nan 8.240 nan 0.000 0.457 119 L N 5.517 126.517 121.223 -0.371 0.000 2.281 119 L HA 0.485 4.825 4.340 -0.000 0.000 0.285 119 L C -0.936 175.821 176.870 -0.187 0.000 1.074 119 L CA -0.137 54.373 54.840 -0.550 0.000 0.817 119 L CB 0.376 42.195 42.059 -0.401 0.000 1.168 119 L HN 0.389 nan 8.230 nan 0.000 0.434 120 V N 5.971 125.791 119.914 -0.156 0.000 2.448 120 V HA 0.367 4.487 4.120 -0.000 0.000 0.295 120 V C 0.171 176.249 176.094 -0.026 0.000 1.025 120 V CA -0.809 61.458 62.300 -0.054 0.000 0.859 120 V CB 1.797 33.599 31.823 -0.034 0.000 0.988 120 V HN 0.796 nan 8.190 nan 0.000 0.431 121 N N 4.558 123.279 118.700 0.035 0.000 2.558 121 N HA 0.422 5.162 4.740 -0.000 0.000 0.242 121 N C -0.609 174.958 175.510 0.095 0.000 0.979 121 N CA -0.698 52.397 53.050 0.075 0.000 0.931 121 N CB 0.757 39.333 38.487 0.147 0.000 1.122 121 N HN 0.604 nan 8.380 nan 0.000 0.508 122 R N 3.666 124.207 120.500 0.068 0.000 2.295 122 R HA 0.476 4.816 4.340 -0.000 0.000 0.324 122 R C -0.720 175.624 176.300 0.073 0.000 0.968 122 R CA -0.455 55.687 56.100 0.069 0.000 0.837 122 R CB 1.389 31.715 30.300 0.043 0.000 1.133 122 R HN 0.470 nan 8.270 nan 0.000 0.450 123 I N 1.332 121.950 120.570 0.081 0.000 2.569 123 I HA 0.283 4.453 4.170 -0.000 0.000 0.296 123 I C -0.093 176.033 176.117 0.015 0.000 1.028 123 I CA -0.664 60.673 61.300 0.063 0.000 1.082 123 I CB 2.275 40.328 38.000 0.089 0.000 1.264 123 I HN 0.384 nan 8.210 nan 0.000 0.429 124 E N 5.603 125.800 120.200 -0.005 0.000 2.171 124 E HA 0.604 4.954 4.350 -0.000 0.000 0.271 124 E C -1.298 175.262 176.600 -0.066 0.000 0.916 124 E CA -0.758 55.614 56.400 -0.047 0.000 0.774 124 E CB 2.856 32.538 29.700 -0.031 0.000 1.128 124 E HN 0.393 nan 8.360 nan 0.000 0.403 125 L N 3.189 124.333 121.223 -0.131 0.000 2.381 125 L HA 0.514 4.854 4.340 -0.000 0.000 0.274 125 L C -1.340 175.444 176.870 -0.142 0.000 0.988 125 L CA -0.786 53.963 54.840 -0.151 0.000 0.824 125 L CB 1.161 43.072 42.059 -0.246 0.000 1.263 125 L HN 0.240 nan 8.230 nan 0.000 0.410 126 K N 3.400 123.766 120.400 -0.056 0.000 2.413 126 K HA 0.726 5.046 4.320 -0.000 0.000 0.257 126 K C -0.700 175.972 176.600 0.120 0.000 0.946 126 K CA -0.340 55.950 56.287 0.005 0.000 0.823 126 K CB 1.951 34.458 32.500 0.012 0.000 1.109 126 K HN 0.637 nan 8.250 nan 0.000 0.427 127 G N 4.658 113.578 108.800 0.200 0.000 2.416 127 G HA2 0.687 4.647 3.960 -0.000 0.000 0.324 127 G HA3 0.687 4.647 3.960 -0.000 0.000 0.324 127 G C -0.756 174.396 174.900 0.421 0.000 1.194 127 G CA -0.778 44.627 45.100 0.508 0.000 0.922 127 G HN 0.724 nan 8.290 nan 0.000 0.467 128 I N -1.362 119.429 120.570 0.368 0.000 2.969 128 I HA 0.633 4.803 4.170 -0.000 0.000 0.307 128 I C -0.573 175.541 176.117 -0.005 0.000 1.149 128 I CA -1.041 60.364 61.300 0.175 0.000 1.008 128 I CB 2.681 40.724 38.000 0.072 0.000 1.232 128 I HN 0.450 nan 8.210 nan 0.000 0.435 129 D N 1.562 121.970 120.400 0.012 0.000 2.870 129 D HA -0.196 4.444 4.640 -0.000 0.000 0.228 129 D C -0.654 175.549 176.300 -0.162 0.000 1.147 129 D CA 1.123 55.079 54.000 -0.073 0.000 0.757 129 D CB -1.198 39.540 40.800 -0.104 0.000 1.091 129 D HN 0.427 nan 8.370 nan 0.000 0.429 130 F N 0.860 120.821 119.950 0.018 0.000 2.389 130 F HA 0.231 4.758 4.527 -0.000 0.000 0.337 130 F C 1.646 177.442 175.800 -0.008 0.000 1.112 130 F CA -0.147 57.846 58.000 -0.011 0.000 1.192 130 F CB 0.730 39.709 39.000 -0.035 0.000 1.185 130 F HN -0.403 nan 8.300 nan 0.000 0.552 131 K N 2.301 122.794 120.400 0.155 0.000 2.322 131 K HA 0.057 4.376 4.320 -0.000 0.000 0.283 131 K C 0.796 177.448 176.600 0.086 0.000 1.042 131 K CA -0.431 55.909 56.287 0.088 0.000 0.958 131 K CB 0.845 33.377 32.500 0.054 0.000 0.984 131 K HN 0.551 nan 8.250 nan 0.000 0.473 132 E N 1.803 122.044 120.200 0.067 0.000 2.268 132 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 132 E C 0.619 177.236 176.600 0.028 0.000 0.995 132 E CA 1.193 57.626 56.400 0.055 0.000 0.836 132 E CB 0.147 29.881 29.700 0.057 0.000 0.763 132 E HN 0.658 nan 8.360 nan 0.000 0.491 133 D N -0.989 119.427 120.400 0.027 0.000 2.395 133 D HA 0.071 4.711 4.640 -0.000 0.000 0.213 133 D C 0.959 177.267 176.300 0.013 0.000 1.110 133 D CA -0.102 53.909 54.000 0.018 0.000 0.835 133 D CB 0.156 40.968 40.800 0.020 0.000 0.965 133 D HN -0.090 nan 8.370 nan 0.000 0.505 134 G N 0.782 109.590 108.800 0.014 0.000 2.563 134 G HA2 0.053 4.013 3.960 -0.000 0.000 0.283 134 G HA3 0.053 4.013 3.960 -0.000 0.000 0.283 134 G C 0.680 175.569 174.900 -0.018 0.000 1.309 134 G CA -0.569 44.540 45.100 0.014 0.000 1.022 134 G HN 0.050 nan 8.290 nan 0.000 0.501 135 N N -1.118 117.571 118.700 -0.019 0.000 2.223 135 N HA -0.115 4.625 4.740 -0.000 0.000 0.185 135 N C 1.941 177.362 175.510 -0.148 0.000 1.016 135 N CA 0.673 53.694 53.050 -0.047 0.000 0.863 135 N CB -0.037 38.445 38.487 -0.008 0.000 0.983 135 N HN 0.359 nan 8.380 nan 0.000 0.429 136 I N 0.461 120.901 120.570 -0.216 0.000 2.260 136 I HA -0.111 4.059 4.170 -0.000 0.000 0.237 136 I C 1.907 177.732 176.117 -0.488 0.000 1.075 136 I CA 0.834 61.880 61.300 -0.424 0.000 1.376 136 I CB -0.304 37.319 38.000 -0.629 0.000 1.107 136 I HN 0.049 nan 8.210 nan 0.000 0.420 137 L N 0.169 121.178 121.223 -0.356 0.000 2.201 137 L HA -0.048 4.292 4.340 -0.000 0.000 0.212 137 L C 2.245 178.979 176.870 -0.228 0.000 1.105 137 L CA 1.167 55.811 54.840 -0.327 0.000 0.775 137 L CB -0.969 41.006 42.059 -0.139 0.000 0.913 137 L HN 0.404 nan 8.230 nan 0.000 0.440 138 G N -2.625 106.094 108.800 -0.134 0.000 2.848 138 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.208 138 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.208 138 G C 0.367 175.290 174.900 0.040 0.000 1.152 138 G CA -0.209 44.876 45.100 -0.026 0.000 0.789 138 G HN 0.553 nan 8.290 nan 0.000 0.531 139 H N -0.536 118.480 119.070 -0.091 0.000 2.748 139 H HA -0.112 4.443 4.556 -0.000 0.000 0.322 139 H C 0.704 176.011 175.328 -0.035 0.000 1.208 139 H CA 1.327 57.329 56.048 -0.077 0.000 1.151 139 H CB -1.204 28.511 29.762 -0.078 0.000 1.505 139 H HN 0.511 nan 8.280 nan 0.000 0.429 140 K N 0.547 120.970 120.400 0.038 0.000 2.373 140 K HA 0.277 4.597 4.320 -0.000 0.000 0.202 140 K C 0.822 177.453 176.600 0.052 0.000 1.025 140 K CA -0.123 56.192 56.287 0.046 0.000 1.115 140 K CB 1.144 33.661 32.500 0.029 0.000 0.858 140 K HN 0.149 nan 8.250 nan 0.000 0.525 141 L N 2.245 123.497 121.223 0.049 0.000 2.349 141 L HA 0.196 4.536 4.340 -0.000 0.000 0.275 141 L C 0.491 177.437 176.870 0.127 0.000 1.115 141 L CA -0.172 54.711 54.840 0.073 0.000 0.820 141 L CB 0.621 42.694 42.059 0.024 0.000 1.135 141 L HN 0.159 nan 8.230 nan 0.000 0.445 142 E N 1.334 121.616 120.200 0.137 0.000 2.404 142 E HA -0.048 4.302 4.350 -0.000 0.000 0.261 142 E C -0.927 175.815 176.600 0.238 0.000 1.074 142 E CA -0.103 56.397 56.400 0.168 0.000 0.917 142 E CB 0.647 30.427 29.700 0.133 0.000 0.965 142 E HN 0.330 nan 8.360 nan 0.000 0.433 143 Y N 4.238 124.609 120.300 0.119 0.000 2.667 143 Y HA 0.094 4.644 4.550 -0.000 0.000 0.340 143 Y C -0.759 175.228 175.900 0.145 0.000 1.303 143 Y CA -0.261 57.922 58.100 0.139 0.000 1.769 143 Y CB -0.823 37.697 38.460 0.100 0.000 1.804 143 Y HN 0.490 nan 8.280 nan 0.000 0.451 144 N N 0.711 119.454 118.700 0.071 0.000 3.277 144 N HA 0.401 5.141 4.740 -0.000 0.000 0.278 144 N C -2.348 173.286 175.510 0.206 0.000 1.544 144 N CA -1.026 52.072 53.050 0.079 0.000 0.869 144 N CB 1.341 39.887 38.487 0.099 0.000 1.584 144 N HN 0.097 nan 8.380 nan 0.000 0.564 145 Y N -0.745 119.577 120.300 0.036 0.000 2.480 145 Y HA 0.441 4.990 4.550 -0.000 0.000 0.329 145 Y C -1.291 174.635 175.900 0.044 0.000 1.127 145 Y CA -0.744 57.404 58.100 0.081 0.000 1.037 145 Y CB 1.699 40.206 38.460 0.079 0.000 1.320 145 Y HN 0.581 nan 8.280 nan 0.000 0.446 146 N N 1.330 119.984 118.700 -0.076 0.000 2.434 146 N HA 0.237 4.977 4.740 -0.000 0.000 0.266 146 N C -0.798 174.573 175.510 -0.232 0.000 1.223 146 N CA -0.365 52.578 53.050 -0.179 0.000 0.972 146 N CB 1.750 40.026 38.487 -0.351 0.000 1.207 146 N HN 0.488 nan 8.380 nan 0.000 0.525 147 S N -0.538 114.979 115.700 -0.305 0.000 2.537 147 S HA 0.294 4.763 4.470 -0.000 0.000 0.275 147 S C -0.998 173.302 174.600 -0.500 0.000 1.272 147 S CA -0.294 57.768 58.200 -0.230 0.000 1.050 147 S CB -0.036 63.101 63.200 -0.105 0.000 0.961 147 S HN 0.467 nan 8.310 nan 0.000 0.496 148 H N 2.046 121.108 119.070 -0.015 0.000 2.928 148 H HA 0.431 4.987 4.556 -0.000 0.000 0.371 148 H C -0.722 174.550 175.328 -0.093 0.000 1.186 148 H CA -0.820 55.194 56.048 -0.056 0.000 1.134 148 H CB 1.257 30.968 29.762 -0.085 0.000 1.824 148 H HN 0.643 nan 8.280 nan 0.000 0.554 149 N N 0.305 119.022 118.700 0.027 0.000 2.400 149 N HA 0.446 5.186 4.740 -0.000 0.000 0.288 149 N C -1.340 174.034 175.510 -0.226 0.000 1.024 149 N CA -0.630 52.330 53.050 -0.151 0.000 0.894 149 N CB 2.112 40.377 38.487 -0.370 0.000 1.173 149 N HN 0.075 nan 8.380 nan 0.000 0.487 150 V N 3.329 123.048 119.914 -0.325 0.000 2.334 150 V HA 0.249 4.369 4.120 -0.000 0.000 0.281 150 V C -0.955 175.018 176.094 -0.202 0.000 1.016 150 V CA -0.585 61.547 62.300 -0.279 0.000 0.832 150 V CB -0.085 31.485 31.823 -0.421 0.000 0.999 150 V HN 0.590 nan 8.190 nan 0.000 0.439 151 Y N 5.207 125.568 120.300 0.103 0.000 2.327 151 Y HA 0.591 5.141 4.550 -0.000 0.000 0.336 151 Y C 0.330 176.245 175.900 0.026 0.000 1.035 151 Y CA -0.386 57.753 58.100 0.064 0.000 1.165 151 Y CB 1.169 39.657 38.460 0.047 0.000 1.181 151 Y HN 0.444 nan 8.280 nan 0.000 0.494 152 I N 5.056 125.640 120.570 0.023 0.000 2.433 152 I HA 0.471 4.641 4.170 -0.000 0.000 0.292 152 I C -0.505 175.598 176.117 -0.023 0.000 1.001 152 I CA -0.592 60.668 61.300 -0.067 0.000 1.119 152 I CB 1.481 39.297 38.000 -0.306 0.000 1.289 152 I HN 0.530 nan 8.210 nan 0.000 0.438 153 M N 4.149 123.753 119.600 0.007 0.000 2.644 153 M HA 0.629 5.108 4.480 -0.000 0.000 0.304 153 M C -0.324 175.968 176.300 -0.013 0.000 1.215 153 M CA -0.730 54.588 55.300 0.029 0.000 0.871 153 M CB 2.262 34.886 32.600 0.040 0.000 1.740 153 M HN 0.598 nan 8.290 nan 0.000 0.464 154 A N 0.771 123.598 122.820 0.011 0.000 2.407 154 A HA 0.302 4.622 4.320 -0.000 0.000 0.248 154 A C -0.606 176.959 177.584 -0.033 0.000 1.082 154 A CA -0.009 52.013 52.037 -0.025 0.000 0.785 154 A CB 0.083 19.096 19.000 0.021 0.000 1.020 154 A HN 0.772 nan 8.150 nan 0.000 0.489 155 D N 1.346 121.707 120.400 -0.065 0.000 2.434 155 D HA 0.189 4.829 4.640 -0.000 0.000 0.275 155 D C 0.862 177.146 176.300 -0.027 0.000 1.172 155 D CA -0.275 53.700 54.000 -0.041 0.000 0.916 155 D CB 0.685 41.450 40.800 -0.059 0.000 1.041 155 D HN 0.611 nan 8.370 nan 0.000 0.501 156 K N 1.188 121.584 120.400 -0.005 0.000 2.103 156 K HA -0.126 4.193 4.320 -0.000 0.000 0.207 156 K C 1.466 178.072 176.600 0.011 0.000 1.048 156 K CA 1.205 57.496 56.287 0.007 0.000 0.930 156 K CB 0.393 32.903 32.500 0.016 0.000 0.716 156 K HN 0.328 nan 8.250 nan 0.000 0.444 157 Q N -0.007 119.798 119.800 0.008 0.000 2.378 157 Q HA -0.077 4.262 4.340 -0.000 0.000 0.205 157 Q C 1.027 177.036 176.000 0.015 0.000 0.954 157 Q CA 1.017 56.827 55.803 0.012 0.000 0.901 157 Q CB 0.286 29.030 28.738 0.011 0.000 0.981 157 Q HN 0.271 nan 8.270 nan 0.000 0.483 158 K N 0.600 121.006 120.400 0.010 0.000 2.374 158 K HA 0.043 4.362 4.320 -0.000 0.000 0.196 158 K C 0.065 176.683 176.600 0.030 0.000 1.023 158 K CA -0.233 56.064 56.287 0.017 0.000 1.103 158 K CB 0.260 32.765 32.500 0.008 0.000 0.848 158 K HN 0.002 nan 8.250 nan 0.000 0.528 159 N N 0.877 119.594 118.700 0.029 0.000 2.716 159 N HA -0.185 4.554 4.740 -0.000 0.000 0.250 159 N C -0.503 175.053 175.510 0.077 0.000 1.033 159 N CA 1.024 54.108 53.050 0.056 0.000 0.727 159 N CB -0.927 37.606 38.487 0.076 0.000 0.950 159 N HN 0.483 nan 8.380 nan 0.000 0.541 160 G N -1.178 107.590 108.800 -0.052 0.000 3.085 160 G HA2 0.742 4.702 3.960 -0.000 0.000 0.264 160 G HA3 0.742 4.702 3.960 -0.000 0.000 0.264 160 G C -0.530 174.082 174.900 -0.480 0.000 1.206 160 G CA -0.251 44.658 45.100 -0.317 0.000 0.809 160 G HN 0.473 nan 8.290 nan 0.000 0.592 161 I N -2.574 117.605 120.570 -0.651 0.000 2.934 161 I HA 0.781 4.951 4.170 -0.000 0.000 0.306 161 I C -1.121 174.854 176.117 -0.237 0.000 1.110 161 I CA -1.165 59.867 61.300 -0.446 0.000 1.019 161 I CB 2.598 40.230 38.000 -0.614 0.000 1.227 161 I HN 0.202 nan 8.210 nan 0.000 0.434 162 K N 2.851 123.181 120.400 -0.117 0.000 2.207 162 K HA 0.786 5.106 4.320 -0.000 0.000 0.255 162 K C -1.444 175.166 176.600 0.016 0.000 0.941 162 K CA -0.809 55.463 56.287 -0.026 0.000 0.825 162 K CB 2.676 35.182 32.500 0.010 0.000 1.119 162 K HN 0.480 nan 8.250 nan 0.000 0.430 163 V N 2.480 122.437 119.914 0.070 0.000 2.709 163 V HA 0.414 4.534 4.120 -0.000 0.000 0.308 163 V C -0.727 175.440 176.094 0.121 0.000 1.062 163 V CA -1.003 61.384 62.300 0.145 0.000 0.901 163 V CB 1.903 33.864 31.823 0.230 0.000 1.003 163 V HN 0.844 nan 8.190 nan 0.000 0.425 164 N N 3.444 122.243 118.700 0.164 0.000 2.264 164 N HA 0.743 5.483 4.740 -0.000 0.000 0.288 164 N C -1.675 173.957 175.510 0.203 0.000 1.094 164 N CA -0.211 52.822 53.050 -0.028 0.000 0.817 164 N CB 3.089 41.500 38.487 -0.128 0.000 1.604 164 N HN 0.633 nan 8.380 nan 0.000 0.473 165 F N -0.236 119.657 119.950 -0.094 0.000 2.807 165 F HA 0.487 5.013 4.527 -0.000 0.000 0.316 165 F C -1.710 174.004 175.800 -0.144 0.000 1.162 165 F CA -1.035 56.928 58.000 -0.062 0.000 0.910 165 F CB 1.203 40.173 39.000 -0.050 0.000 1.314 165 F HN 0.261 nan 8.300 nan 0.000 0.454 166 K N 2.471 122.909 120.400 0.063 0.000 2.604 166 K HA 0.512 4.832 4.320 -0.000 0.000 0.247 166 K C -1.547 175.005 176.600 -0.081 0.000 0.956 166 K CA -0.604 55.652 56.287 -0.053 0.000 0.896 166 K CB 1.112 33.596 32.500 -0.026 0.000 1.131 166 K HN 0.655 nan 8.250 nan 0.000 0.440 167 I N 4.045 124.465 120.570 -0.251 0.000 2.529 167 I HA 0.193 4.362 4.170 -0.000 0.000 0.284 167 I C 0.356 176.297 176.117 -0.294 0.000 1.082 167 I CA -0.207 60.780 61.300 -0.521 0.000 1.406 167 I CB 1.014 38.629 38.000 -0.641 0.000 1.405 167 I HN 0.530 nan 8.210 nan 0.000 0.548 168 R N 5.689 126.125 120.500 -0.107 0.000 2.239 168 R HA 0.343 4.683 4.340 -0.000 0.000 0.332 168 R C -0.694 175.492 176.300 -0.190 0.000 0.988 168 R CA -0.598 55.464 56.100 -0.063 0.000 0.859 168 R CB 0.917 31.238 30.300 0.034 0.000 1.148 168 R HN 0.480 nan 8.270 nan 0.000 0.482 169 H N 2.321 121.399 119.070 0.014 0.000 2.556 169 H HA 0.193 4.748 4.556 -0.000 0.000 0.310 169 H C -0.205 175.141 175.328 0.030 0.000 1.057 169 H CA -0.768 55.282 56.048 0.003 0.000 1.264 169 H CB 1.029 30.836 29.762 0.075 0.000 1.404 169 H HN 0.358 nan 8.280 nan 0.000 0.462 170 N N 3.255 122.033 118.700 0.129 0.000 2.483 170 N HA 0.030 4.770 4.740 -0.000 0.000 0.264 170 N C 0.392 175.966 175.510 0.107 0.000 1.197 170 N CA -0.170 52.937 53.050 0.095 0.000 0.927 170 N CB 0.972 39.500 38.487 0.068 0.000 1.065 170 N HN 0.421 nan 8.380 nan 0.000 0.461 171 I N 1.359 121.981 120.570 0.086 0.000 2.566 171 I HA 0.054 4.224 4.170 -0.000 0.000 0.303 171 I C 1.954 178.110 176.117 0.064 0.000 0.983 171 I CA -0.567 60.778 61.300 0.075 0.000 1.235 171 I CB 0.968 39.007 38.000 0.065 0.000 1.386 171 I HN 0.650 nan 8.210 nan 0.000 0.494 172 E N 2.319 122.556 120.200 0.061 0.000 2.333 172 E HA -0.233 4.116 4.350 -0.000 0.000 0.198 172 E C 0.302 176.928 176.600 0.044 0.000 1.007 172 E CA 1.269 57.702 56.400 0.055 0.000 0.845 172 E CB -0.078 29.654 29.700 0.053 0.000 0.766 172 E HN 0.701 nan 8.360 nan 0.000 0.507 173 D N -0.491 119.933 120.400 0.040 0.000 2.349 173 D HA 0.105 4.745 4.640 -0.000 0.000 0.214 173 D C 1.327 177.646 176.300 0.032 0.000 1.063 173 D CA 0.533 54.553 54.000 0.033 0.000 0.847 173 D CB 0.547 41.365 40.800 0.030 0.000 0.933 173 D HN 0.330 nan 8.370 nan 0.000 0.513 174 G N 0.098 108.919 108.800 0.036 0.000 2.195 174 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.224 174 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.224 174 G C 0.503 175.422 174.900 0.032 0.000 0.990 174 G CA 0.342 45.461 45.100 0.032 0.000 0.639 174 G HN 0.782 nan 8.290 nan 0.000 0.514 175 S N -0.971 114.751 115.700 0.036 0.000 2.671 175 S HA 0.805 5.275 4.470 -0.000 0.000 0.272 175 S C 0.002 174.631 174.600 0.049 0.000 1.174 175 S CA -0.052 58.170 58.200 0.038 0.000 1.004 175 S CB 2.342 65.565 63.200 0.038 0.000 1.077 175 S HN 1.103 nan 8.310 nan 0.000 0.553 176 V N 1.524 121.470 119.914 0.053 0.000 2.709 176 V HA 0.516 4.636 4.120 -0.000 0.000 0.308 176 V C -0.875 175.273 176.094 0.090 0.000 1.062 176 V CA -0.633 61.707 62.300 0.068 0.000 0.901 176 V CB 1.721 33.572 31.823 0.047 0.000 1.003 176 V HN 0.951 nan 8.190 nan 0.000 0.425 177 Q N 4.025 123.907 119.800 0.137 0.000 2.314 177 Q HA 0.629 4.969 4.340 -0.000 0.000 0.259 177 Q C -1.433 174.693 176.000 0.210 0.000 0.951 177 Q CA -0.098 55.815 55.803 0.183 0.000 0.909 177 Q CB 1.384 30.256 28.738 0.223 0.000 1.236 177 Q HN 0.696 nan 8.270 nan 0.000 0.444 178 L N 2.647 123.963 121.223 0.156 0.000 2.334 178 L HA 0.832 5.172 4.340 -0.000 0.000 0.277 178 L C -0.309 176.616 176.870 0.092 0.000 1.075 178 L CA -0.977 53.919 54.840 0.094 0.000 0.804 178 L CB 1.602 43.691 42.059 0.050 0.000 1.174 178 L HN 0.797 nan 8.230 nan 0.000 0.438 179 A N 1.659 124.474 122.820 -0.009 0.000 2.545 179 A HA 0.336 4.656 4.320 -0.000 0.000 0.300 179 A C -1.023 176.523 177.584 -0.064 0.000 1.252 179 A CA -0.545 51.367 52.037 -0.209 0.000 0.753 179 A CB 0.505 19.353 19.000 -0.253 0.000 1.144 179 A HN 0.617 nan 8.150 nan 0.000 0.457 180 D N 1.690 122.053 120.400 -0.062 0.000 2.325 180 D HA 0.304 4.944 4.640 -0.000 0.000 0.251 180 D C -0.496 175.749 176.300 -0.092 0.000 1.196 180 D CA 0.488 54.472 54.000 -0.026 0.000 0.866 180 D CB 0.255 41.113 40.800 0.097 0.000 1.101 180 D HN 0.529 nan 8.370 nan 0.000 0.476 181 H N 2.996 121.711 119.070 -0.592 0.000 2.552 181 H HA 0.276 4.832 4.556 -0.000 0.000 0.311 181 H C -0.703 174.190 175.328 -0.726 0.000 1.071 181 H CA -0.157 55.474 56.048 -0.694 0.000 1.307 181 H CB 0.327 29.267 29.762 -1.370 0.000 1.416 181 H HN 0.318 nan 8.280 nan 0.000 0.464 182 Y N 1.880 122.104 120.300 -0.125 0.000 2.328 182 Y HA 0.290 4.840 4.550 -0.000 0.000 0.333 182 Y C 0.203 176.085 175.900 -0.029 0.000 0.958 182 Y CA -0.568 57.512 58.100 -0.034 0.000 1.167 182 Y CB 1.399 39.894 38.460 0.057 0.000 1.151 182 Y HN 0.556 nan 8.280 nan 0.000 0.470 183 Q N 3.103 122.963 119.800 0.099 0.000 2.397 183 Q HA 0.587 4.926 4.340 -0.000 0.000 0.275 183 Q C -1.760 174.299 176.000 0.099 0.000 1.090 183 Q CA -0.867 55.002 55.803 0.109 0.000 0.809 183 Q CB 2.245 31.075 28.738 0.154 0.000 1.362 183 Q HN 0.747 nan 8.270 nan 0.000 0.431 184 Q N 2.072 121.925 119.800 0.088 0.000 2.315 184 Q HA 0.495 4.834 4.340 -0.000 0.000 0.273 184 Q C -1.491 174.537 176.000 0.046 0.000 1.053 184 Q CA -0.703 55.124 55.803 0.040 0.000 0.817 184 Q CB 2.475 31.238 28.738 0.043 0.000 1.326 184 Q HN 0.612 nan 8.270 nan 0.000 0.423 185 N N 1.348 120.017 118.700 -0.052 0.000 2.258 185 N HA 0.523 5.263 4.740 -0.000 0.000 0.299 185 N C -1.318 174.161 175.510 -0.052 0.000 1.047 185 N CA -0.350 52.688 53.050 -0.020 0.000 0.814 185 N CB 2.349 40.734 38.487 -0.170 0.000 1.413 185 N HN 0.572 nan 8.380 nan 0.000 0.478 186 T N -1.639 113.025 114.554 0.184 0.000 2.909 186 T HA 0.494 4.844 4.350 -0.000 0.000 0.299 186 T C -3.085 171.841 174.700 0.377 0.000 1.073 186 T CA -1.963 60.277 62.100 0.235 0.000 0.999 186 T CB 2.333 71.286 68.868 0.141 0.000 1.098 186 T HN 0.156 nan 8.240 nan 0.000 0.477 187 P HA 0.326 nan 4.420 nan 0.000 0.271 187 P C 0.524 177.932 177.300 0.181 0.000 1.218 187 P CA -0.475 62.780 63.100 0.258 0.000 0.780 187 P CB 0.977 32.774 31.700 0.162 0.000 0.901 188 I N 0.544 121.204 120.570 0.150 0.000 2.400 188 I HA 0.018 4.188 4.170 -0.000 0.000 0.248 188 I C 1.681 177.843 176.117 0.076 0.000 1.109 188 I CA 0.941 62.303 61.300 0.104 0.000 1.425 188 I CB -0.500 37.551 38.000 0.085 0.000 1.094 188 I HN 0.428 nan 8.210 nan 0.000 0.425 189 G N -0.133 108.707 108.800 0.066 0.000 2.543 189 G HA2 0.074 4.034 3.960 -0.000 0.000 0.290 189 G HA3 0.074 4.034 3.960 -0.000 0.000 0.290 189 G C -0.068 174.857 174.900 0.043 0.000 1.310 189 G CA -0.216 44.911 45.100 0.046 0.000 1.025 189 G HN 0.076 nan 8.290 nan 0.000 0.502 190 D N -0.578 119.840 120.400 0.030 0.000 2.360 190 D HA 0.117 4.757 4.640 -0.000 0.000 0.210 190 D C 1.594 177.905 176.300 0.019 0.000 1.047 190 D CA 0.208 54.224 54.000 0.026 0.000 0.854 190 D CB 0.212 41.024 40.800 0.021 0.000 0.936 190 D HN 0.397 nan 8.370 nan 0.000 0.514 191 G N 2.156 110.963 108.800 0.013 0.000 2.636 191 G HA2 0.304 4.264 3.960 -0.000 0.000 0.246 191 G HA3 0.304 4.264 3.960 -0.000 0.000 0.246 191 G C -2.056 172.843 174.900 -0.002 0.000 1.216 191 G CA -0.682 44.419 45.100 0.001 0.000 0.854 191 G HN -0.033 nan 8.290 nan 0.000 0.572 192 P HA 0.329 nan 4.420 nan 0.000 0.275 192 P C -0.163 177.118 177.300 -0.032 0.000 1.228 192 P CA -0.193 62.900 63.100 -0.011 0.000 0.786 192 P CB 1.400 33.090 31.700 -0.016 0.000 0.927 193 V N 0.007 119.908 119.914 -0.022 0.000 3.126 193 V HA 0.550 4.670 4.120 -0.000 0.000 0.314 193 V C -0.409 175.672 176.094 -0.021 0.000 1.138 193 V CA -1.312 60.950 62.300 -0.063 0.000 1.034 193 V CB 1.698 33.476 31.823 -0.074 0.000 1.075 193 V HN 0.279 nan 8.190 nan 0.000 0.442 194 L N 2.532 123.727 121.223 -0.047 0.000 2.260 194 L HA 0.482 4.822 4.340 -0.000 0.000 0.289 194 L C -0.487 176.427 176.870 0.074 0.000 1.057 194 L CA -0.271 54.549 54.840 -0.034 0.000 0.811 194 L CB 1.035 43.023 42.059 -0.119 0.000 1.184 194 L HN 0.488 nan 8.230 nan 0.000 0.429 195 L N 6.314 127.573 121.223 0.059 0.000 2.264 195 L HA 0.452 4.792 4.340 -0.000 0.000 0.289 195 L C -1.896 175.027 176.870 0.087 0.000 1.044 195 L CA -1.718 53.169 54.840 0.078 0.000 0.807 195 L CB 1.185 43.277 42.059 0.055 0.000 1.192 195 L HN 0.397 nan 8.230 nan 0.000 0.425 196 P HA 0.244 nan 4.420 nan 0.000 0.282 196 P C -1.063 176.435 177.300 0.331 0.000 1.259 196 P CA -0.658 62.628 63.100 0.309 0.000 0.826 196 P CB 1.268 33.205 31.700 0.395 0.000 1.064 197 D N 0.642 121.318 120.400 0.459 0.000 2.357 197 D HA 0.101 4.741 4.640 -0.000 0.000 0.242 197 D C 0.314 176.784 176.300 0.283 0.000 1.153 197 D CA 0.175 54.344 54.000 0.282 0.000 0.918 197 D CB 0.051 41.017 40.800 0.277 0.000 1.181 197 D HN 0.243 nan 8.370 nan 0.000 0.435 198 N N 1.836 120.668 118.700 0.220 0.000 2.356 198 N HA 0.021 4.761 4.740 -0.000 0.000 0.252 198 N C 0.189 175.878 175.510 0.297 0.000 1.241 198 N CA 0.624 53.806 53.050 0.220 0.000 0.861 198 N CB 0.148 38.734 38.487 0.164 0.000 1.075 198 N HN 0.492 nan 8.380 nan 0.000 0.461 199 H N -0.795 118.354 119.070 0.132 0.000 2.883 199 H HA 0.388 4.944 4.556 -0.000 0.000 0.277 199 H C -1.327 174.088 175.328 0.144 0.000 1.451 199 H CA -0.869 55.235 56.048 0.092 0.000 1.157 199 H CB 0.662 30.390 29.762 -0.057 0.000 1.851 199 H HN 0.533 nan 8.280 nan 0.000 0.566 200 Y N -0.319 119.910 120.300 -0.118 0.000 2.609 200 Y HA 0.713 5.263 4.550 -0.000 0.000 0.342 200 Y C -1.654 174.113 175.900 -0.221 0.000 1.058 200 Y CA -1.447 56.443 58.100 -0.349 0.000 1.055 200 Y CB 1.646 39.698 38.460 -0.679 0.000 1.292 200 Y HN 0.499 nan 8.280 nan 0.000 0.476 201 L N 2.617 123.752 121.223 -0.146 0.000 2.322 201 L HA 0.546 4.885 4.340 -0.000 0.000 0.281 201 L C -0.092 176.744 176.870 -0.057 0.000 1.014 201 L CA -0.996 53.748 54.840 -0.160 0.000 0.815 201 L CB 1.959 43.937 42.059 -0.135 0.000 1.247 201 L HN 0.799 nan 8.230 nan 0.000 0.421 202 S N 1.810 117.486 115.700 -0.040 0.000 2.457 202 S HA 0.580 5.050 4.470 -0.000 0.000 0.289 202 S C -0.131 174.469 174.600 0.001 0.000 1.163 202 S CA -0.482 57.734 58.200 0.026 0.000 1.078 202 S CB 0.659 63.889 63.200 0.051 0.000 0.987 202 S HN 0.692 nan 8.310 nan 0.000 0.482 203 T N 2.823 117.386 114.554 0.014 0.000 2.863 203 T HA 0.652 5.001 4.350 -0.000 0.000 0.285 203 T C -1.009 173.744 174.700 0.089 0.000 1.009 203 T CA -0.868 61.258 62.100 0.043 0.000 0.989 203 T CB 1.453 70.328 68.868 0.012 0.000 1.004 203 T HN 0.658 nan 8.240 nan 0.000 0.455 204 Q N 1.163 121.038 119.800 0.125 0.000 2.315 204 Q HA 0.631 4.971 4.340 -0.000 0.000 0.273 204 Q C -1.418 174.666 176.000 0.140 0.000 1.053 204 Q CA -0.981 54.910 55.803 0.147 0.000 0.817 204 Q CB 2.803 31.637 28.738 0.160 0.000 1.326 204 Q HN 0.776 nan 8.270 nan 0.000 0.423 205 S N 0.806 116.578 115.700 0.121 0.000 2.547 205 S HA 0.799 5.269 4.470 -0.000 0.000 0.281 205 S C -1.357 173.266 174.600 0.039 0.000 1.118 205 S CA -0.743 57.466 58.200 0.014 0.000 0.947 205 S CB 1.842 64.928 63.200 -0.190 0.000 1.053 205 S HN 0.653 nan 8.310 nan 0.000 0.482 206 A N 3.334 126.153 122.820 -0.002 0.000 2.335 206 A HA 0.779 5.099 4.320 -0.000 0.000 0.304 206 A C -0.936 176.618 177.584 -0.049 0.000 1.118 206 A CA -0.627 51.413 52.037 0.005 0.000 0.757 206 A CB 0.527 19.547 19.000 0.033 0.000 1.188 206 A HN 0.772 nan 8.150 nan 0.000 0.460 207 L N 2.499 123.665 121.223 -0.095 0.000 2.317 207 L HA 0.758 5.098 4.340 -0.000 0.000 0.281 207 L C 0.445 177.286 176.870 -0.048 0.000 1.024 207 L CA -0.400 54.320 54.840 -0.200 0.000 0.810 207 L CB 1.782 43.480 42.059 -0.602 0.000 1.240 207 L HN 0.915 nan 8.230 nan 0.000 0.427 208 S N 1.564 117.319 115.700 0.092 0.000 2.752 208 S HA 0.685 5.155 4.470 -0.000 0.000 0.284 208 S C -1.312 173.389 174.600 0.168 0.000 1.189 208 S CA -1.153 57.164 58.200 0.194 0.000 0.835 208 S CB 2.543 65.795 63.200 0.086 0.000 1.192 208 S HN 0.365 nan 8.310 nan 0.000 0.506 209 K N 0.907 121.365 120.400 0.096 0.000 2.318 209 K HA 0.496 4.816 4.320 -0.000 0.000 0.249 209 K C -1.629 175.079 176.600 0.181 0.000 0.942 209 K CA -0.543 55.788 56.287 0.074 0.000 0.808 209 K CB 1.751 34.240 32.500 -0.018 0.000 1.189 209 K HN 0.783 nan 8.250 nan 0.000 0.428 210 D N 3.406 124.030 120.400 0.374 0.000 2.316 210 D HA 0.132 4.771 4.640 -0.000 0.000 0.245 210 D C -1.466 174.852 176.300 0.030 0.000 1.171 210 D CA -1.987 52.068 54.000 0.091 0.000 0.856 210 D CB 1.203 41.959 40.800 -0.074 0.000 1.090 210 D HN 0.092 nan 8.370 nan 0.000 0.476 211 P HA -0.047 nan 4.420 nan 0.000 0.226 211 P C 0.139 177.421 177.300 -0.030 0.000 1.153 211 P CA 0.810 63.911 63.100 0.001 0.000 0.777 211 P CB 0.358 32.058 31.700 -0.000 0.000 0.794 212 N N -0.840 117.825 118.700 -0.059 0.000 2.282 212 N HA 0.003 4.743 4.740 -0.000 0.000 0.185 212 N C 0.418 175.857 175.510 -0.119 0.000 1.099 212 N CA -0.144 52.862 53.050 -0.074 0.000 0.878 212 N CB -0.034 38.414 38.487 -0.065 0.000 0.993 212 N HN 0.030 nan 8.380 nan 0.000 0.481 213 E N 1.703 121.778 120.200 -0.209 0.000 2.299 213 E HA 0.062 4.412 4.350 -0.000 0.000 0.272 213 E C 0.316 176.778 176.600 -0.230 0.000 1.043 213 E CA 0.343 56.545 56.400 -0.331 0.000 0.895 213 E CB 0.620 29.853 29.700 -0.778 0.000 1.011 213 E HN 0.077 nan 8.360 nan 0.000 0.432 214 K N 3.217 123.538 120.400 -0.131 0.000 2.211 214 K HA 0.101 4.421 4.320 -0.000 0.000 0.201 214 K C 0.323 176.920 176.600 -0.004 0.000 1.052 214 K CA 0.277 56.534 56.287 -0.050 0.000 0.973 214 K CB 0.214 32.694 32.500 -0.033 0.000 0.766 214 K HN 0.313 nan 8.250 nan 0.000 0.466 215 R N 1.611 122.103 120.500 -0.013 0.000 2.707 215 R HA 0.027 4.367 4.340 -0.000 0.000 0.270 215 R C -0.153 176.267 176.300 0.200 0.000 1.083 215 R CA -0.329 55.814 56.100 0.071 0.000 1.182 215 R CB 0.219 30.558 30.300 0.066 0.000 1.084 215 R HN -0.043 nan 8.270 nan 0.000 0.528 216 D N 1.660 122.211 120.400 0.251 0.000 2.417 216 D HA 0.018 4.658 4.640 -0.000 0.000 0.250 216 D C -0.548 176.063 176.300 0.518 0.000 1.166 216 D CA 0.635 54.864 54.000 0.381 0.000 0.881 216 D CB 0.345 41.350 40.800 0.342 0.000 1.164 216 D HN 0.554 nan 8.370 nan 0.000 0.467 217 H N 1.502 120.617 119.070 0.074 0.000 2.932 217 H HA 0.481 5.037 4.556 -0.000 0.000 0.307 217 H C -1.708 173.013 175.328 -1.011 0.000 1.391 217 H CA -1.125 54.696 56.048 -0.379 0.000 1.130 217 H CB 0.650 30.305 29.762 -0.177 0.000 1.836 217 H HN 0.441 nan 8.280 nan 0.000 0.522 218 M N 2.100 121.057 119.600 -1.072 0.000 2.322 218 M HA 0.470 4.949 4.480 -0.000 0.000 0.286 218 M C -2.036 174.161 176.300 -0.172 0.000 1.111 218 M CA -0.759 54.118 55.300 -0.705 0.000 0.941 218 M CB 2.114 34.261 32.600 -0.755 0.000 1.671 218 M HN 0.381 nan 8.290 nan 0.000 0.470 219 V N 5.130 125.003 119.914 -0.068 0.000 2.427 219 V HA 0.612 4.731 4.120 -0.000 0.000 0.286 219 V C -0.897 175.197 176.094 -0.001 0.000 1.034 219 V CA -0.691 61.598 62.300 -0.018 0.000 0.893 219 V CB 1.485 33.310 31.823 0.004 0.000 0.982 219 V HN 0.770 nan 8.190 nan 0.000 0.452 220 L N 6.163 127.388 121.223 0.003 0.000 2.410 220 L HA 0.743 5.083 4.340 -0.000 0.000 0.270 220 L C -1.412 175.427 176.870 -0.052 0.000 0.983 220 L CA -0.398 54.451 54.840 0.015 0.000 0.822 220 L CB 1.745 43.907 42.059 0.172 0.000 1.285 220 L HN 0.543 nan 8.230 nan 0.000 0.409 221 L N 3.815 124.992 121.223 -0.077 0.000 2.362 221 L HA 0.712 5.052 4.340 -0.000 0.000 0.275 221 L C -0.874 175.904 176.870 -0.154 0.000 0.998 221 L CA -0.032 54.721 54.840 -0.144 0.000 0.820 221 L CB 1.895 43.874 42.059 -0.133 0.000 1.270 221 L HN 0.708 nan 8.230 nan 0.000 0.415 222 E N 4.102 124.162 120.200 -0.233 0.000 2.266 222 E HA 0.642 4.992 4.350 -0.000 0.000 0.268 222 E C -1.582 174.840 176.600 -0.296 0.000 0.879 222 E CA -0.434 55.868 56.400 -0.164 0.000 0.762 222 E CB 2.504 32.153 29.700 -0.085 0.000 1.199 222 E HN 0.396 nan 8.360 nan 0.000 0.422 223 F N 0.432 120.386 119.950 0.007 0.000 2.507 223 F HA 0.674 5.201 4.527 -0.000 0.000 0.325 223 F C -0.351 175.452 175.800 0.005 0.000 1.116 223 F CA -0.849 57.162 58.000 0.019 0.000 0.930 223 F CB 2.161 41.173 39.000 0.020 0.000 1.146 223 F HN 0.257 nan 8.300 nan 0.000 0.447 224 V N 2.233 122.262 119.914 0.191 0.000 2.623 224 V HA 0.632 4.752 4.120 -0.000 0.000 0.304 224 V C -0.718 175.398 176.094 0.036 0.000 1.054 224 V CA -0.640 61.703 62.300 0.072 0.000 0.882 224 V CB 2.171 34.004 31.823 0.017 0.000 1.002 224 V HN 0.782 nan 8.190 nan 0.000 0.424 225 T N 3.394 117.925 114.554 -0.039 0.000 2.921 225 T HA 0.720 5.070 4.350 -0.000 0.000 0.297 225 T C -0.002 174.546 174.700 -0.254 0.000 1.013 225 T CA -0.287 61.744 62.100 -0.116 0.000 0.990 225 T CB 1.840 70.664 68.868 -0.074 0.000 1.023 225 T HN 0.991 nan 8.240 nan 0.000 0.447 226 A N 2.258 124.818 122.820 -0.434 0.000 2.351 226 A HA 0.905 5.225 4.320 -0.000 0.000 0.257 226 A C 0.243 177.528 177.584 -0.498 0.000 1.087 226 A CA -0.300 51.377 52.037 -0.599 0.000 0.798 226 A CB 0.179 18.430 19.000 -1.248 0.000 1.033 226 A HN 1.272 nan 8.150 nan 0.000 0.488 227 A N -0.492 121.966 122.820 -0.604 0.000 2.599 227 A HA 0.779 5.099 4.320 -0.000 0.000 0.290 227 A C 0.470 177.690 177.584 -0.605 0.000 1.101 227 A CA 0.037 51.716 52.037 -0.597 0.000 0.674 227 A CB 0.416 19.010 19.000 -0.676 0.000 1.277 227 A HN 2.628 nan 8.150 nan 0.000 0.419 228 G N -1.132 107.522 108.800 -0.244 0.000 2.211 228 G HA2 -0.072 3.887 3.960 -0.000 0.000 0.201 228 G HA3 -0.072 3.887 3.960 -0.000 0.000 0.201 228 G C -0.124 174.822 174.900 0.078 0.000 0.997 228 G CA 0.155 45.269 45.100 0.024 0.000 0.652 228 G HN 1.018 nan 8.290 nan 0.000 0.500 229 I N 1.756 122.331 120.570 0.008 0.000 2.436 229 I HA 0.519 4.689 4.170 -0.000 0.000 0.289 229 I C 1.095 177.262 176.117 0.084 0.000 1.010 229 I CA 0.025 61.325 61.300 -0.001 0.000 1.098 229 I CB 2.222 40.044 38.000 -0.296 0.000 1.266 229 I HN 0.186 nan 8.210 nan 0.000 0.434 230 T N 0.152 114.767 114.554 0.102 0.000 3.111 230 T HA 0.182 4.532 4.350 -0.000 0.000 0.284 230 T C 0.431 175.169 174.700 0.064 0.000 0.983 230 T CA -0.297 61.830 62.100 0.045 0.000 0.900 230 T CB -0.286 68.583 68.868 0.001 0.000 1.132 230 T HN 0.602 nan 8.240 nan 0.000 0.531 231 H N 0.000 119.102 119.070 0.053 0.000 2.539 231 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 231 H CA 0.000 56.083 56.048 0.058 0.000 1.023 231 H CB 0.000 29.792 29.762 0.049 0.000 1.292 231 H HN 0.000 nan 8.280 nan 0.000 0.496