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 2qm6_1_A DATA FIRST_RESID 32 DATA SEQUENCE IKNTKVGLAL SSHPLASEIG QKVLEEGGNA IDAAVAIGFA LAVVHPAAGN DATA SEQUENCE IGGGGFAVIH LANGENVALD FREKAPLKAT KNMFLDKQGN VVPKLSEDGY DATA SEQUENCE LAAGVPGTVA GMEAMLKKYG TKKLSQLIDP AIKLAENGYA ISQRQAETLK DATA SEQUENCE EARERFLKYS SSKKYFFKKG HLDYQEGDLF VQKDLAKTLN QIKTLGAKGF DATA SEQUENCE YQGQVAELIE KDMKKNGGII TKEDLASYNV KWRKPVVGSY RGYKIISMSP DATA SEQUENCE PSSGGTHLIQ ILNVMENADL SALGYGASKN IHIAAEAMRQ AYADRSVYMG DATA SEQUENCE DADFVSVPVD KLINKAYAKK IFDTIQPDTV TPSSQIKPGM GQ 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 32 I HA 0.000 nan 4.170 nan 0.000 0.288 32 I C 0.000 176.117 176.117 0.000 0.000 1.063 32 I CA 0.000 61.299 61.300 -0.001 0.000 1.566 32 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 33 K N 5.163 125.564 120.400 0.002 0.000 2.498 33 K HA 0.560 4.880 4.320 0.000 0.000 0.254 33 K C -1.850 174.754 176.600 0.006 0.000 0.933 33 K CA -0.675 55.614 56.287 0.004 0.000 0.806 33 K CB 2.645 35.146 32.500 0.003 0.000 1.301 33 K HN 0.677 nan 8.250 nan 0.000 0.432 34 N N 1.373 120.077 118.700 0.007 0.000 2.324 34 N HA 0.158 4.898 4.740 0.000 0.000 0.285 34 N C -0.693 174.822 175.510 0.010 0.000 1.076 34 N CA -0.236 52.819 53.050 0.009 0.000 0.864 34 N CB 2.160 40.653 38.487 0.011 0.000 1.632 34 N HN 0.715 nan 8.380 nan 0.000 0.478 35 T N -0.795 113.765 114.554 0.009 0.000 3.091 35 T HA 0.271 4.621 4.350 0.000 0.000 0.277 35 T C 0.952 175.659 174.700 0.011 0.000 0.996 35 T CA -0.035 62.071 62.100 0.010 0.000 0.897 35 T CB 0.525 69.398 68.868 0.008 0.000 1.109 35 T HN 0.521 nan 8.240 nan 0.000 0.534 36 K N 1.092 121.499 120.400 0.011 0.000 2.410 36 K HA 0.244 4.564 4.320 0.000 0.000 0.204 36 K C 1.555 178.163 176.600 0.014 0.000 1.268 36 K CA 0.987 57.281 56.287 0.012 0.000 0.896 36 K CB 0.797 33.304 32.500 0.011 0.000 1.401 36 K HN 0.192 nan 8.250 nan 0.000 0.479 37 V N -2.186 117.737 119.914 0.015 0.000 3.556 37 V HA 0.482 4.602 4.120 0.000 0.000 0.287 37 V C 0.526 176.632 176.094 0.020 0.000 1.422 37 V CA 0.366 62.676 62.300 0.017 0.000 1.038 37 V CB 0.004 31.837 31.823 0.017 0.000 0.850 37 V HN 0.503 nan 8.190 nan 0.000 0.437 38 G N 0.725 109.536 108.800 0.018 0.000 2.587 38 G HA2 -0.080 3.880 3.960 0.000 0.000 0.212 38 G HA3 -0.080 3.880 3.960 0.000 0.000 0.212 38 G C -1.062 173.849 174.900 0.019 0.000 1.327 38 G CA -0.204 44.908 45.100 0.020 0.000 0.898 38 G HN 0.593 nan 8.290 nan 0.000 0.551 39 L N -0.098 121.138 121.223 0.021 0.000 2.422 39 L HA 0.765 5.105 4.340 0.000 0.000 0.264 39 L C 0.206 177.090 176.870 0.024 0.000 0.984 39 L CA -0.588 54.264 54.840 0.020 0.000 0.819 39 L CB 2.350 44.419 42.059 0.016 0.000 1.330 39 L HN 1.524 nan 8.230 nan 0.000 0.410 40 A N 4.329 127.163 122.820 0.024 0.000 2.340 40 A HA 0.790 5.110 4.320 0.000 0.000 0.297 40 A C -1.143 176.456 177.584 0.026 0.000 1.195 40 A CA -0.328 51.726 52.037 0.028 0.000 0.769 40 A CB 0.711 19.729 19.000 0.030 0.000 1.163 40 A HN 0.593 nan 8.150 nan 0.000 0.472 41 L N 2.843 124.081 121.223 0.026 0.000 2.356 41 L HA 0.695 5.035 4.340 0.000 0.000 0.277 41 L C 0.351 177.238 176.870 0.028 0.000 0.996 41 L CA -0.411 54.443 54.840 0.023 0.000 0.822 41 L CB 2.053 44.122 42.059 0.017 0.000 1.256 41 L HN 0.846 nan 8.230 nan 0.000 0.413 42 S N 0.483 116.200 115.700 0.029 0.000 2.732 42 S HA 0.402 4.872 4.470 0.000 0.000 0.293 42 S C 0.330 174.945 174.600 0.024 0.000 1.159 42 S CA -0.596 57.628 58.200 0.039 0.000 0.847 42 S CB 1.880 65.112 63.200 0.053 0.000 1.169 42 S HN 0.382 nan 8.310 nan 0.000 0.501 43 S N 0.505 116.222 115.700 0.028 0.000 2.603 43 S HA 0.172 4.642 4.470 0.000 0.000 0.220 43 S C -0.017 174.524 174.600 -0.098 0.000 0.967 43 S CA 0.063 58.242 58.200 -0.035 0.000 0.920 43 S CB -0.579 62.604 63.200 -0.029 0.000 0.773 43 S HN 0.689 nan 8.310 nan 0.000 0.529 44 H N 1.192 120.192 119.070 -0.117 0.000 2.744 44 H HA 0.259 4.815 4.556 -0.000 0.000 0.339 44 H C -2.405 172.880 175.328 -0.071 0.000 1.004 44 H CA -1.941 54.031 56.048 -0.127 0.000 1.257 44 H CB 2.193 31.862 29.762 -0.155 0.000 1.552 44 H HN -0.098 nan 8.280 nan 0.000 0.522 45 P HA -0.136 nan 4.420 nan 0.000 0.218 45 P C 1.651 179.038 177.300 0.145 0.000 1.148 45 P CA 0.793 63.919 63.100 0.043 0.000 0.822 45 P CB 0.672 32.351 31.700 -0.035 0.000 0.784 46 L N -0.837 120.586 121.223 0.334 0.000 2.093 46 L HA -0.101 4.239 4.340 0.000 0.000 0.208 46 L C 2.711 179.602 176.870 0.035 0.000 1.085 46 L CA 1.498 56.413 54.840 0.126 0.000 0.755 46 L CB -1.069 40.996 42.059 0.011 0.000 0.904 46 L HN -0.050 nan 8.230 nan 0.000 0.435 47 A N -0.709 122.131 122.820 0.033 0.000 1.897 47 A HA -0.140 4.180 4.320 0.000 0.000 0.215 47 A C 2.494 180.096 177.584 0.030 0.000 1.181 47 A CA 1.738 53.776 52.037 0.002 0.000 0.620 47 A CB -0.479 18.518 19.000 -0.005 0.000 0.821 47 A HN 0.346 nan 8.150 nan 0.000 0.443 48 S N -0.442 115.287 115.700 0.048 0.000 2.368 48 S HA -0.200 4.270 4.470 0.000 0.000 0.225 48 S C 1.942 176.560 174.600 0.030 0.000 1.030 48 S CA 1.456 59.677 58.200 0.036 0.000 0.999 48 S CB -0.313 62.905 63.200 0.031 0.000 0.844 48 S HN 0.764 nan 8.310 nan 0.000 0.459 49 E N 0.963 121.182 120.200 0.032 0.000 2.085 49 E HA -0.171 4.179 4.350 0.000 0.000 0.194 49 E C 1.945 178.558 176.600 0.021 0.000 0.994 49 E CA 1.153 57.569 56.400 0.026 0.000 0.801 49 E CB -0.222 29.495 29.700 0.029 0.000 0.743 49 E HN 0.494 nan 8.360 nan 0.000 0.453 50 I N 0.632 121.213 120.570 0.019 0.000 2.179 50 I HA -0.199 3.971 4.170 0.000 0.000 0.242 50 I C 2.538 178.668 176.117 0.022 0.000 1.088 50 I CA 1.296 62.605 61.300 0.016 0.000 1.357 50 I CB -0.504 37.501 38.000 0.009 0.000 1.051 50 I HN 0.276 nan 8.210 nan 0.000 0.409 51 G N -0.364 108.451 108.800 0.025 0.000 2.418 51 G HA2 -0.322 3.638 3.960 0.000 0.000 0.217 51 G HA3 -0.322 3.638 3.960 0.000 0.000 0.217 51 G C 1.555 176.471 174.900 0.027 0.000 1.158 51 G CA 0.707 45.825 45.100 0.029 0.000 0.771 51 G HN 0.276 nan 8.290 nan 0.000 0.545 52 Q N 0.466 120.281 119.800 0.024 0.000 2.084 52 Q HA -0.011 4.329 4.340 0.000 0.000 0.202 52 Q C 2.384 178.396 176.000 0.020 0.000 0.978 52 Q CA 1.825 57.641 55.803 0.022 0.000 0.844 52 Q CB -0.287 28.462 28.738 0.019 0.000 0.898 52 Q HN 0.539 nan 8.270 nan 0.000 0.426 53 K N -1.011 119.400 120.400 0.019 0.000 2.097 53 K HA -0.112 4.208 4.320 0.000 0.000 0.206 53 K C 1.792 178.403 176.600 0.018 0.000 1.049 53 K CA 1.353 57.650 56.287 0.017 0.000 0.933 53 K CB -0.062 32.447 32.500 0.015 0.000 0.717 53 K HN 0.127 nan 8.250 nan 0.000 0.442 54 V N 1.705 121.632 119.914 0.021 0.000 2.332 54 V HA -0.271 3.849 4.120 0.000 0.000 0.248 54 V C 2.273 178.381 176.094 0.024 0.000 1.055 54 V CA 1.695 64.009 62.300 0.024 0.000 1.038 54 V CB -0.385 31.456 31.823 0.030 0.000 0.651 54 V HN 0.334 nan 8.190 nan 0.000 0.450 55 L N -0.386 120.851 121.223 0.025 0.000 2.046 55 L HA -0.207 4.133 4.340 0.000 0.000 0.208 55 L C 2.573 179.455 176.870 0.020 0.000 1.077 55 L CA 1.790 56.644 54.840 0.024 0.000 0.747 55 L CB -0.729 41.345 42.059 0.024 0.000 0.896 55 L HN 0.381 nan 8.230 nan 0.000 0.432 56 E N 0.137 120.348 120.200 0.018 0.000 2.153 56 E HA -0.220 4.130 4.350 0.000 0.000 0.194 56 E C 1.649 178.258 176.600 0.014 0.000 0.988 56 E CA 1.066 57.475 56.400 0.015 0.000 0.811 56 E CB -0.024 29.684 29.700 0.014 0.000 0.746 56 E HN 0.531 nan 8.360 nan 0.000 0.466 57 E N -0.694 119.514 120.200 0.015 0.000 2.476 57 E HA 0.052 4.402 4.350 0.000 0.000 0.191 57 E C 0.731 177.340 176.600 0.014 0.000 1.064 57 E CA 0.271 56.678 56.400 0.013 0.000 0.866 57 E CB 0.615 30.322 29.700 0.012 0.000 0.952 57 E HN 0.378 nan 8.360 nan 0.000 0.492 58 G N 1.070 109.880 108.800 0.016 0.000 2.159 58 G HA2 -0.216 3.744 3.960 0.000 0.000 0.227 58 G HA3 -0.216 3.744 3.960 0.000 0.000 0.227 58 G C 0.497 175.409 174.900 0.021 0.000 0.986 58 G CA -0.335 44.776 45.100 0.017 0.000 0.651 58 G HN 0.457 nan 8.290 nan 0.000 0.523 59 G N 0.180 108.995 108.800 0.023 0.000 2.569 59 G HA2 0.532 4.492 3.960 0.000 0.000 0.249 59 G HA3 0.532 4.492 3.960 0.000 0.000 0.249 59 G C 0.411 175.331 174.900 0.033 0.000 1.216 59 G CA 0.441 45.559 45.100 0.029 0.000 0.845 59 G HN 0.976 nan 8.290 nan 0.000 0.568 60 N N -0.629 118.095 118.700 0.039 0.000 2.448 60 N HA 0.430 5.170 4.740 0.000 0.000 0.274 60 N C 1.381 176.920 175.510 0.048 0.000 1.239 60 N CA 0.044 53.119 53.050 0.042 0.000 0.982 60 N CB 0.761 39.274 38.487 0.044 0.000 1.199 60 N HN 0.440 nan 8.380 nan 0.000 0.576 61 A N -0.174 122.675 122.820 0.048 0.000 1.940 61 A HA -0.098 4.222 4.320 0.000 0.000 0.219 61 A C 2.025 179.647 177.584 0.064 0.000 1.176 61 A CA 1.355 53.424 52.037 0.052 0.000 0.631 61 A CB -0.986 18.044 19.000 0.050 0.000 0.814 61 A HN 0.619 nan 8.150 nan 0.000 0.446 62 I N 0.463 121.080 120.570 0.078 0.000 2.202 62 I HA -0.190 3.980 4.170 0.000 0.000 0.242 62 I C 1.890 178.061 176.117 0.090 0.000 1.091 62 I CA 1.483 62.846 61.300 0.105 0.000 1.368 62 I CB -0.490 37.605 38.000 0.157 0.000 1.058 62 I HN 0.230 nan 8.210 nan 0.000 0.410 63 D N 0.999 121.446 120.400 0.079 0.000 2.106 63 D HA -0.244 4.396 4.640 0.000 0.000 0.191 63 D C 2.295 178.632 176.300 0.063 0.000 0.997 63 D CA 1.947 55.988 54.000 0.068 0.000 0.834 63 D CB -0.401 40.432 40.800 0.055 0.000 0.956 63 D HN 0.389 nan 8.370 nan 0.000 0.448 64 A N 1.098 123.951 122.820 0.055 0.000 1.902 64 A HA -0.037 4.283 4.320 0.000 0.000 0.217 64 A C 2.348 179.962 177.584 0.049 0.000 1.181 64 A CA 2.312 54.378 52.037 0.048 0.000 0.623 64 A CB -0.684 18.341 19.000 0.042 0.000 0.818 64 A HN 0.255 nan 8.150 nan 0.000 0.443 65 A N -0.637 122.214 122.820 0.052 0.000 1.933 65 A HA 0.020 4.340 4.320 0.000 0.000 0.218 65 A C 2.206 179.802 177.584 0.021 0.000 1.175 65 A CA 1.761 53.823 52.037 0.042 0.000 0.628 65 A CB -0.776 18.257 19.000 0.056 0.000 0.814 65 A HN 0.373 nan 8.150 nan 0.000 0.444 66 V N -0.310 119.629 119.914 0.041 0.000 2.379 66 V HA -0.192 3.928 4.120 0.000 0.000 0.245 66 V C 3.042 179.214 176.094 0.130 0.000 1.044 66 V CA 1.751 64.081 62.300 0.051 0.000 1.036 66 V CB -1.153 30.735 31.823 0.107 0.000 0.664 66 V HN 0.603 nan 8.190 nan 0.000 0.453 67 A N 0.016 122.907 122.820 0.119 0.000 1.902 67 A HA -0.192 4.128 4.320 0.000 0.000 0.217 67 A C 2.182 179.823 177.584 0.094 0.000 1.181 67 A CA 1.971 54.083 52.037 0.124 0.000 0.623 67 A CB -0.558 18.485 19.000 0.071 0.000 0.818 67 A HN 0.503 nan 8.150 nan 0.000 0.443 68 I N -0.382 120.217 120.570 0.049 0.000 2.226 68 I HA -0.198 3.972 4.170 0.000 0.000 0.245 68 I C 2.704 178.815 176.117 -0.010 0.000 1.100 68 I CA 1.093 62.407 61.300 0.023 0.000 1.374 68 I CB -0.600 37.414 38.000 0.023 0.000 1.057 68 I HN 0.403 nan 8.210 nan 0.000 0.413 69 G N 0.599 109.357 108.800 -0.070 0.000 2.440 69 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 69 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 69 G C 1.467 176.207 174.900 -0.267 0.000 1.154 69 G CA 0.667 45.643 45.100 -0.207 0.000 0.767 69 G HN 0.235 nan 8.290 nan 0.000 0.552 70 F N 1.494 121.404 119.950 -0.067 0.000 2.234 70 F HA 0.213 4.740 4.527 -0.000 0.000 0.296 70 F C 2.977 178.732 175.800 -0.075 0.000 1.089 70 F CA 0.629 58.583 58.000 -0.077 0.000 1.343 70 F CB -0.421 38.534 39.000 -0.075 0.000 1.040 70 F HN 0.229 nan 8.300 nan 0.000 0.498 71 A N 0.295 123.171 122.820 0.094 0.000 1.902 71 A HA -0.147 4.173 4.320 0.000 0.000 0.217 71 A C 2.204 179.748 177.584 -0.067 0.000 1.181 71 A CA 1.464 53.496 52.037 -0.008 0.000 0.623 71 A CB -1.143 17.840 19.000 -0.028 0.000 0.818 71 A HN 0.387 nan 8.150 nan 0.000 0.443 72 L N -0.778 120.422 121.223 -0.037 0.000 2.201 72 L HA -0.153 4.187 4.340 0.000 0.000 0.212 72 L C 2.933 179.798 176.870 -0.010 0.000 1.105 72 L CA 0.738 55.569 54.840 -0.015 0.000 0.775 72 L CB -0.463 41.620 42.059 0.040 0.000 0.913 72 L HN 0.438 nan 8.230 nan 0.000 0.440 73 A N -0.553 122.254 122.820 -0.022 0.000 2.070 73 A HA -0.092 4.228 4.320 0.000 0.000 0.220 73 A C 2.197 179.797 177.584 0.026 0.000 1.159 73 A CA 1.580 53.615 52.037 -0.005 0.000 0.656 73 A CB -0.368 18.631 19.000 -0.001 0.000 0.800 73 A HN 0.246 nan 8.150 nan 0.000 0.453 74 V N -0.777 119.131 119.914 -0.011 0.000 2.521 74 V HA -0.078 4.042 4.120 0.000 0.000 0.239 74 V C 2.376 178.431 176.094 -0.065 0.000 1.053 74 V CA 1.445 63.736 62.300 -0.015 0.000 1.073 74 V CB -0.059 31.724 31.823 -0.066 0.000 0.746 74 V HN 0.503 nan 8.190 nan 0.000 0.476 75 V N -2.231 117.474 119.914 -0.349 0.000 3.608 75 V HA 0.189 4.309 4.120 0.000 0.000 0.269 75 V C 1.099 177.052 176.094 -0.234 0.000 1.245 75 V CA 1.114 62.910 62.300 -0.840 0.000 1.138 75 V CB -0.535 30.489 31.823 -1.331 0.000 0.841 75 V HN 0.639 nan 8.190 nan 0.000 0.451 76 H N 1.382 120.395 119.070 -0.095 0.000 2.616 76 H HA 0.453 5.009 4.556 0.000 0.000 0.229 76 H C -2.248 173.129 175.328 0.083 0.000 1.418 76 H CA -2.286 53.794 56.048 0.054 0.000 1.248 76 H CB 1.132 30.922 29.762 0.046 0.000 1.822 76 H HN 0.229 nan 8.280 nan 0.000 0.522 77 P HA -0.053 nan 4.420 nan 0.000 0.228 77 P C 1.269 178.555 177.300 -0.024 0.000 1.151 77 P CA 0.985 64.164 63.100 0.131 0.000 0.770 77 P CB 0.196 32.118 31.700 0.370 0.000 0.786 78 A N -0.199 122.583 122.820 -0.063 0.000 2.070 78 A HA 0.100 4.420 4.320 0.000 0.000 0.220 78 A C 2.061 179.502 177.584 -0.239 0.000 1.159 78 A CA 2.119 54.078 52.037 -0.131 0.000 0.656 78 A CB -0.720 18.252 19.000 -0.048 0.000 0.800 78 A HN 0.323 nan 8.150 nan 0.000 0.453 79 A N -1.877 120.692 122.820 -0.418 0.000 1.703 79 A HA 0.532 4.852 4.320 0.000 0.000 0.211 79 A C 1.446 178.866 177.584 -0.272 0.000 1.773 79 A CA 0.724 52.527 52.037 -0.391 0.000 1.186 79 A CB -0.877 17.780 19.000 -0.572 0.000 1.117 79 A HN 1.053 nan 8.150 nan 0.000 0.501 80 G N 0.899 109.519 108.800 -0.300 0.000 2.484 80 G HA2 0.399 4.359 3.960 0.000 0.000 0.235 80 G HA3 0.399 4.359 3.960 0.000 0.000 0.235 80 G C -0.342 174.505 174.900 -0.089 0.000 1.282 80 G CA 0.705 45.738 45.100 -0.110 0.000 0.857 80 G HN 1.267 nan 8.290 nan 0.000 0.571 81 N N -1.194 117.455 118.700 -0.086 0.000 3.043 81 N HA 0.254 4.994 4.740 0.000 0.000 0.243 81 N C 0.021 175.456 175.510 -0.125 0.000 1.347 81 N CA -0.631 52.370 53.050 -0.081 0.000 0.896 81 N CB 0.966 39.400 38.487 -0.089 0.000 1.501 81 N HN 0.544 nan 8.380 nan 0.000 0.504 82 I N -3.849 116.659 120.570 -0.104 0.000 4.082 82 I HA 0.528 4.698 4.170 0.000 0.000 0.337 82 I C 0.893 176.891 176.117 -0.200 0.000 1.352 82 I CA -0.256 60.920 61.300 -0.206 0.000 1.097 82 I CB 0.592 38.495 38.000 -0.162 0.000 1.048 82 I HN 0.639 nan 8.210 nan 0.000 0.393 83 G N 1.172 109.931 108.800 -0.068 0.000 3.189 83 G HA2 0.548 4.508 3.960 0.000 0.000 0.225 83 G HA3 0.548 4.508 3.960 0.000 0.000 0.225 83 G C 0.456 175.328 174.900 -0.048 0.000 1.159 83 G CA 0.422 45.520 45.100 -0.003 0.000 0.763 83 G HN 0.525 nan 8.290 nan 0.000 0.549 84 G N -0.986 107.757 108.800 -0.095 0.000 3.302 84 G HA2 0.705 4.665 3.960 0.000 0.000 0.170 84 G HA3 0.705 4.665 3.960 0.000 0.000 0.170 84 G C -0.168 174.663 174.900 -0.116 0.000 1.119 84 G CA -0.096 44.945 45.100 -0.099 0.000 0.826 84 G HN 0.751 nan 8.290 nan 0.000 0.646 85 G N -2.984 105.736 108.800 -0.133 0.000 2.548 85 G HA2 0.732 4.692 3.960 0.000 0.000 0.301 85 G HA3 0.732 4.692 3.960 0.000 0.000 0.301 85 G C -0.479 174.151 174.900 -0.451 0.000 1.349 85 G CA 0.407 45.397 45.100 -0.183 0.000 0.792 85 G HN 1.881 nan 8.290 nan 0.000 0.481 86 G N -1.902 106.206 108.800 -1.154 0.000 2.356 86 G HA2 0.594 4.554 3.960 0.000 0.000 0.281 86 G HA3 0.594 4.554 3.960 0.000 0.000 0.281 86 G C -2.105 171.371 174.900 -2.374 0.000 1.246 86 G CA -0.553 43.647 45.100 -1.501 0.000 0.889 86 G HN 0.906 nan 8.290 nan 0.000 0.486 87 F N 0.212 119.578 119.950 -0.974 0.000 2.588 87 F HA 0.825 5.352 4.527 -0.000 0.000 0.310 87 F C 0.356 176.096 175.800 -0.099 0.000 1.082 87 F CA -0.494 57.197 58.000 -0.515 0.000 0.929 87 F CB 2.617 41.464 39.000 -0.255 0.000 1.254 87 F HN 0.817 nan 8.300 nan 0.000 0.455 88 A N 1.709 124.708 122.820 0.298 0.000 2.356 88 A HA 0.818 5.138 4.320 0.000 0.000 0.310 88 A C -1.627 176.082 177.584 0.210 0.000 1.075 88 A CA -0.738 51.462 52.037 0.271 0.000 0.746 88 A CB 1.301 20.488 19.000 0.312 0.000 1.221 88 A HN 0.538 nan 8.150 nan 0.000 0.443 89 V N 3.723 123.731 119.914 0.157 0.000 2.398 89 V HA 0.495 4.615 4.120 0.000 0.000 0.286 89 V C -0.406 175.764 176.094 0.127 0.000 1.026 89 V CA -0.135 62.242 62.300 0.128 0.000 0.868 89 V CB 1.191 33.060 31.823 0.077 0.000 0.982 89 V HN 0.732 nan 8.190 nan 0.000 0.443 90 I N 4.100 124.745 120.570 0.125 0.000 2.499 90 I HA 0.399 4.569 4.170 0.000 0.000 0.288 90 I C -0.844 175.304 176.117 0.052 0.000 1.048 90 I CA -0.656 60.692 61.300 0.080 0.000 1.062 90 I CB 1.976 40.004 38.000 0.046 0.000 1.238 90 I HN 0.689 nan 8.210 nan 0.000 0.426 91 H N 6.488 125.538 119.070 -0.034 0.000 2.541 91 H HA 0.595 5.151 4.556 0.000 0.000 0.316 91 H C -1.273 174.005 175.328 -0.083 0.000 1.043 91 H CA -0.323 55.696 56.048 -0.048 0.000 1.232 91 H CB 0.976 30.728 29.762 -0.017 0.000 1.406 91 H HN 0.451 nan 8.280 nan 0.000 0.469 92 L N 4.523 125.414 121.223 -0.553 0.000 2.399 92 L HA 0.330 4.670 4.340 0.000 0.000 0.266 92 L C 1.569 178.184 176.870 -0.425 0.000 1.114 92 L CA -0.177 54.408 54.840 -0.425 0.000 0.804 92 L CB 1.147 42.965 42.059 -0.402 0.000 1.146 92 L HN 0.874 nan 8.230 nan 0.000 0.451 93 A N 2.040 124.745 122.820 -0.191 0.000 1.997 93 A HA -0.231 4.089 4.320 0.000 0.000 0.221 93 A C 1.718 179.241 177.584 -0.102 0.000 1.172 93 A CA 2.198 54.180 52.037 -0.092 0.000 0.645 93 A CB -0.774 18.203 19.000 -0.038 0.000 0.813 93 A HN 0.955 nan 8.150 nan 0.000 0.454 94 N N -1.277 117.343 118.700 -0.134 0.000 2.461 94 N HA 0.225 4.965 4.740 0.000 0.000 0.188 94 N C 1.022 176.466 175.510 -0.110 0.000 1.134 94 N CA 1.449 54.443 53.050 -0.094 0.000 0.878 94 N CB -0.254 38.191 38.487 -0.071 0.000 0.972 94 N HN 0.884 nan 8.380 nan 0.000 0.456 95 G N -0.546 108.123 108.800 -0.217 0.000 2.213 95 G HA2 -0.251 3.709 3.960 0.000 0.000 0.226 95 G HA3 -0.251 3.709 3.960 0.000 0.000 0.226 95 G C -0.375 174.411 174.900 -0.190 0.000 0.992 95 G CA -0.050 44.949 45.100 -0.168 0.000 0.632 95 G HN 0.470 nan 8.290 nan 0.000 0.511 96 E N 1.080 121.148 120.200 -0.220 0.000 2.398 96 E HA 0.350 4.700 4.350 0.000 0.000 0.263 96 E C -0.300 176.198 176.600 -0.170 0.000 1.046 96 E CA -0.106 56.205 56.400 -0.149 0.000 0.908 96 E CB 0.394 30.013 29.700 -0.134 0.000 0.963 96 E HN 0.317 nan 8.360 nan 0.000 0.431 97 N N 1.717 120.390 118.700 -0.044 0.000 2.354 97 N HA 0.318 5.058 4.740 0.000 0.000 0.287 97 N C -0.949 174.582 175.510 0.035 0.000 1.016 97 N CA -0.347 52.715 53.050 0.018 0.000 0.871 97 N CB 1.998 40.542 38.487 0.094 0.000 1.299 97 N HN 0.261 nan 8.380 nan 0.000 0.482 98 V N -1.320 118.628 119.914 0.057 0.000 3.040 98 V HA 1.014 5.134 4.120 0.000 0.000 0.312 98 V C -0.772 175.459 176.094 0.228 0.000 1.115 98 V CA -1.019 61.375 62.300 0.157 0.000 0.998 98 V CB 1.679 33.615 31.823 0.187 0.000 1.042 98 V HN 0.665 nan 8.190 nan 0.000 0.433 99 A N 2.905 125.899 122.820 0.290 0.000 2.371 99 A HA 0.891 5.211 4.320 0.000 0.000 0.311 99 A C -1.275 176.469 177.584 0.267 0.000 1.068 99 A CA -0.638 51.542 52.037 0.237 0.000 0.744 99 A CB 1.615 20.689 19.000 0.123 0.000 1.239 99 A HN 1.572 nan 8.150 nan 0.000 0.435 100 L N 1.962 123.276 121.223 0.152 0.000 2.305 100 L HA 0.562 4.902 4.340 0.000 0.000 0.284 100 L C -0.822 176.104 176.870 0.094 0.000 1.013 100 L CA -0.213 54.557 54.840 -0.116 0.000 0.819 100 L CB 1.536 43.383 42.059 -0.355 0.000 1.227 100 L HN 0.671 nan 8.230 nan 0.000 0.417 101 D N 4.650 125.077 120.400 0.046 0.000 2.396 101 D HA 0.184 4.824 4.640 0.000 0.000 0.225 101 D C -0.450 175.875 176.300 0.042 0.000 1.121 101 D CA -0.311 53.772 54.000 0.138 0.000 0.853 101 D CB 0.259 41.165 40.800 0.177 0.000 1.043 101 D HN 0.369 nan 8.370 nan 0.000 0.500 102 F N 2.148 121.993 119.950 -0.175 0.000 2.908 102 F HA 0.481 5.008 4.527 -0.000 0.000 0.328 102 F C 0.239 175.924 175.800 -0.192 0.000 1.211 102 F CA -1.350 56.584 58.000 -0.110 0.000 1.291 102 F CB -0.217 38.697 39.000 -0.143 0.000 0.962 102 F HN 0.013 nan 8.300 nan 0.000 0.505 103 R N 1.932 122.227 120.500 -0.342 0.000 2.594 103 R HA 0.227 4.567 4.340 0.000 0.000 0.272 103 R C -0.141 176.173 176.300 0.023 0.000 1.074 103 R CA -0.072 55.820 56.100 -0.345 0.000 1.105 103 R CB 0.344 30.468 30.300 -0.294 0.000 1.008 103 R HN 0.433 nan 8.270 nan 0.000 0.472 104 E N 2.133 122.320 120.200 -0.023 0.000 2.418 104 E HA 0.067 4.417 4.350 0.000 0.000 0.261 104 E C -0.487 176.209 176.600 0.159 0.000 1.070 104 E CA 0.602 57.054 56.400 0.086 0.000 0.931 104 E CB 0.472 30.180 29.700 0.013 0.000 0.954 104 E HN 0.375 nan 8.360 nan 0.000 0.439 105 K N 0.897 121.436 120.400 0.232 0.000 2.207 105 K HA 0.567 4.887 4.320 0.000 0.000 0.255 105 K C -0.719 175.941 176.600 0.100 0.000 0.941 105 K CA -0.954 55.425 56.287 0.152 0.000 0.825 105 K CB 1.856 34.461 32.500 0.176 0.000 1.119 105 K HN 0.569 nan 8.250 nan 0.000 0.430 106 A N 3.958 126.801 122.820 0.037 0.000 2.546 106 A HA 0.160 4.480 4.320 0.000 0.000 0.243 106 A C -2.125 175.488 177.584 0.047 0.000 1.063 106 A CA -0.738 51.316 52.037 0.028 0.000 0.757 106 A CB -0.667 18.316 19.000 -0.029 0.000 0.991 106 A HN 0.403 nan 8.150 nan 0.000 0.503 107 P HA 0.078 nan 4.420 nan 0.000 0.270 107 P C 0.941 178.267 177.300 0.042 0.000 1.227 107 P CA -0.328 62.809 63.100 0.062 0.000 0.788 107 P CB 0.364 32.097 31.700 0.056 0.000 0.926 108 L N 0.648 121.901 121.223 0.050 0.000 2.129 108 L HA -0.206 4.134 4.340 0.000 0.000 0.212 108 L C 1.861 178.745 176.870 0.023 0.000 1.087 108 L CA 1.806 56.671 54.840 0.041 0.000 0.757 108 L CB -0.579 41.507 42.059 0.045 0.000 0.896 108 L HN 0.417 nan 8.230 nan 0.000 0.434 109 K N -0.137 120.272 120.400 0.014 0.000 2.444 109 K HA 0.190 4.510 4.320 0.000 0.000 0.193 109 K C 0.783 177.365 176.600 -0.029 0.000 1.024 109 K CA -0.055 56.230 56.287 -0.005 0.000 1.077 109 K CB 0.167 32.664 32.500 -0.004 0.000 0.833 109 K HN 0.204 nan 8.250 nan 0.000 0.517 110 A N 1.989 124.791 122.820 -0.030 0.000 2.483 110 A HA 0.152 4.472 4.320 0.000 0.000 0.238 110 A C 0.462 178.007 177.584 -0.066 0.000 1.070 110 A CA 0.227 52.225 52.037 -0.065 0.000 0.770 110 A CB 0.078 19.052 19.000 -0.044 0.000 1.008 110 A HN 0.284 nan 8.150 nan 0.000 0.497 111 T N -0.945 113.550 114.554 -0.099 0.000 2.896 111 T HA 0.442 4.792 4.350 0.000 0.000 0.297 111 T C 0.788 175.444 174.700 -0.073 0.000 1.108 111 T CA -0.389 61.668 62.100 -0.072 0.000 1.004 111 T CB 1.552 70.381 68.868 -0.065 0.000 1.159 111 T HN 0.677 nan 8.240 nan 0.000 0.499 112 K N 0.745 121.123 120.400 -0.038 0.000 2.059 112 K HA -0.182 4.138 4.320 0.000 0.000 0.212 112 K C 0.855 177.449 176.600 -0.010 0.000 1.050 112 K CA 2.018 58.296 56.287 -0.016 0.000 0.927 112 K CB -0.214 32.284 32.500 -0.003 0.000 0.714 112 K HN 0.550 nan 8.250 nan 0.000 0.447 113 N N 0.768 119.451 118.700 -0.028 0.000 2.279 113 N HA 0.040 4.780 4.740 0.000 0.000 0.226 113 N C 0.986 176.457 175.510 -0.066 0.000 1.126 113 N CA 0.214 53.254 53.050 -0.016 0.000 0.846 113 N CB 0.331 38.814 38.487 -0.006 0.000 1.050 113 N HN 0.469 nan 8.380 nan 0.000 0.502 114 M N -2.188 117.305 119.600 -0.179 0.000 2.358 114 M HA 0.031 4.511 4.480 0.000 0.000 0.264 114 M C 0.096 176.133 176.300 -0.438 0.000 1.064 114 M CA 1.529 56.613 55.300 -0.360 0.000 1.093 114 M CB -0.429 31.844 32.600 -0.545 0.000 1.401 114 M HN -0.138 nan 8.290 nan 0.000 0.440 115 F N 1.491 121.446 119.950 0.009 0.000 2.641 115 F HA 0.498 5.025 4.527 0.000 0.000 0.302 115 F C 0.186 175.992 175.800 0.010 0.000 1.098 115 F CA -0.468 57.539 58.000 0.011 0.000 1.318 115 F CB -0.049 38.957 39.000 0.009 0.000 1.035 115 F HN 0.014 nan 8.300 nan 0.000 0.551 116 L N -0.026 121.266 121.223 0.115 0.000 2.334 116 L HA 0.426 4.766 4.340 0.000 0.000 0.270 116 L C -0.036 176.863 176.870 0.048 0.000 1.018 116 L CA -1.296 53.591 54.840 0.079 0.000 0.811 116 L CB 1.120 43.213 42.059 0.056 0.000 1.271 116 L HN -0.014 nan 8.230 nan 0.000 0.443 117 D N 0.037 120.462 120.400 0.043 0.000 2.440 117 D HA 0.113 4.753 4.640 0.000 0.000 0.269 117 D C 0.585 176.896 176.300 0.019 0.000 1.249 117 D CA -0.429 53.589 54.000 0.030 0.000 1.055 117 D CB 0.635 41.453 40.800 0.030 0.000 1.104 117 D HN 0.330 nan 8.370 nan 0.000 0.561 118 K N -1.244 119.164 120.400 0.015 0.000 2.209 118 K HA -0.140 4.180 4.320 0.000 0.000 0.204 118 K C 1.718 178.325 176.600 0.011 0.000 1.048 118 K CA 1.198 57.491 56.287 0.010 0.000 0.940 118 K CB -0.097 32.408 32.500 0.009 0.000 0.729 118 K HN 0.443 nan 8.250 nan 0.000 0.451 119 Q N -0.723 119.085 119.800 0.013 0.000 2.360 119 Q HA 0.071 4.411 4.340 0.000 0.000 0.202 119 Q C 0.530 176.539 176.000 0.014 0.000 0.915 119 Q CA 0.326 56.136 55.803 0.012 0.000 0.943 119 Q CB 0.970 29.715 28.738 0.012 0.000 1.064 119 Q HN 0.496 nan 8.270 nan 0.000 0.511 120 G N 1.465 110.276 108.800 0.018 0.000 2.132 120 G HA2 -0.189 3.771 3.960 0.000 0.000 0.234 120 G HA3 -0.189 3.771 3.960 0.000 0.000 0.234 120 G C -0.280 174.635 174.900 0.026 0.000 0.989 120 G CA -0.255 44.858 45.100 0.020 0.000 0.676 120 G HN 0.222 nan 8.290 nan 0.000 0.522 121 N N -0.219 118.497 118.700 0.028 0.000 2.456 121 N HA 0.502 5.242 4.740 0.000 0.000 0.296 121 N C 0.522 176.058 175.510 0.042 0.000 1.102 121 N CA -0.478 52.590 53.050 0.030 0.000 0.924 121 N CB 1.971 40.472 38.487 0.023 0.000 1.186 121 N HN 0.048 nan 8.380 nan 0.000 0.492 122 V N 1.594 121.534 119.914 0.043 0.000 2.617 122 V HA -0.044 4.076 4.120 0.000 0.000 0.304 122 V C 0.439 176.566 176.094 0.056 0.000 1.040 122 V CA -0.092 62.243 62.300 0.057 0.000 1.149 122 V CB 0.408 32.252 31.823 0.035 0.000 0.914 122 V HN 0.286 nan 8.190 nan 0.000 0.487 123 V N 8.696 128.660 119.914 0.083 0.000 2.405 123 V HA 0.164 4.284 4.120 0.000 0.000 0.264 123 V C -1.914 174.216 176.094 0.061 0.000 1.048 123 V CA -1.482 60.864 62.300 0.077 0.000 0.966 123 V CB 0.670 32.557 31.823 0.107 0.000 1.015 123 V HN 0.814 nan 8.190 nan 0.000 0.477 124 P HA 0.083 nan 4.420 nan 0.000 0.262 124 P C 0.505 177.818 177.300 0.022 0.000 1.182 124 P CA 0.173 63.284 63.100 0.019 0.000 0.761 124 P CB 0.164 31.873 31.700 0.015 0.000 0.795 125 K N 0.148 120.547 120.400 -0.002 0.000 3.529 125 K HA -0.234 4.086 4.320 0.000 0.000 0.313 125 K C 0.972 177.578 176.600 0.009 0.000 1.316 125 K CA 0.475 56.759 56.287 -0.004 0.000 0.988 125 K CB -1.713 30.799 32.500 0.019 0.000 1.252 125 K HN 0.256 nan 8.250 nan 0.000 0.438 126 L N 1.233 122.477 121.223 0.036 0.000 2.141 126 L HA -0.078 4.262 4.340 0.000 0.000 0.209 126 L C 2.074 178.940 176.870 -0.007 0.000 1.094 126 L CA 2.431 57.347 54.840 0.128 0.000 0.763 126 L CB -0.251 41.979 42.059 0.286 0.000 0.908 126 L HN 0.366 nan 8.230 nan 0.000 0.437 127 S N -2.684 112.769 115.700 -0.411 0.000 2.593 127 S HA 0.051 4.521 4.470 0.000 0.000 0.217 127 S C 1.391 175.770 174.600 -0.368 0.000 0.966 127 S CA 0.452 58.129 58.200 -0.872 0.000 0.914 127 S CB -0.148 62.344 63.200 -1.181 0.000 0.776 127 S HN 0.627 nan 8.310 nan 0.000 0.523 128 E N 0.409 120.499 120.200 -0.184 0.000 2.354 128 E HA 0.183 4.533 4.350 0.000 0.000 0.203 128 E C -0.729 175.838 176.600 -0.055 0.000 0.841 128 E CA 0.066 56.398 56.400 -0.113 0.000 1.046 128 E CB 0.278 29.924 29.700 -0.089 0.000 1.040 128 E HN 0.368 nan 8.360 nan 0.000 0.504 129 D N 0.233 120.636 120.400 0.005 0.000 2.391 129 D HA 0.498 5.138 4.640 0.000 0.000 0.245 129 D C 0.198 176.571 176.300 0.122 0.000 1.069 129 D CA 0.421 54.472 54.000 0.086 0.000 0.831 129 D CB 1.708 42.606 40.800 0.165 0.000 1.204 129 D HN 0.255 nan 8.370 nan 0.000 0.503 130 G N 0.800 109.566 108.800 -0.056 0.000 2.549 130 G HA2 -0.254 3.706 3.960 0.000 0.000 0.404 130 G HA3 -0.254 3.706 3.960 0.000 0.000 0.404 130 G C 0.012 174.845 174.900 -0.111 0.000 1.292 130 G CA -0.696 44.303 45.100 -0.169 0.000 0.935 130 G HN 0.361 nan 8.290 nan 0.000 0.512 131 Y N -0.450 119.791 120.300 -0.098 0.000 2.373 131 Y HA 0.172 4.723 4.550 0.000 0.000 0.293 131 Y C 2.860 178.776 175.900 0.027 0.000 1.129 131 Y CA 1.461 59.533 58.100 -0.047 0.000 1.226 131 Y CB -0.153 38.294 38.460 -0.022 0.000 1.000 131 Y HN 0.389 nan 8.280 nan 0.000 0.549 132 L N -0.316 121.046 121.223 0.233 0.000 2.376 132 L HA 0.064 4.404 4.340 0.000 0.000 0.219 132 L C 2.126 179.179 176.870 0.305 0.000 1.133 132 L CA 1.123 56.099 54.840 0.227 0.000 0.816 132 L CB -0.603 41.592 42.059 0.227 0.000 0.933 132 L HN 0.115 nan 8.230 nan 0.000 0.449 133 A N -0.743 122.198 122.820 0.202 0.000 2.206 133 A HA 0.427 4.747 4.320 0.000 0.000 0.211 133 A C 1.300 178.930 177.584 0.077 0.000 1.158 133 A CA 0.531 52.637 52.037 0.114 0.000 0.761 133 A CB -0.740 18.247 19.000 -0.021 0.000 0.801 133 A HN 0.359 nan 8.150 nan 0.000 0.473 134 A N 0.136 123.001 122.820 0.075 0.000 2.328 134 A HA 0.578 4.898 4.320 0.000 0.000 0.284 134 A C 0.751 178.378 177.584 0.072 0.000 1.160 134 A CA 0.133 52.193 52.037 0.038 0.000 0.818 134 A CB 0.108 19.112 19.000 0.006 0.000 1.087 134 A HN 0.643 nan 8.150 nan 0.000 0.504 135 G N 0.188 109.020 108.800 0.052 0.000 2.528 135 G HA2 0.471 4.431 3.960 0.000 0.000 0.289 135 G HA3 0.471 4.431 3.960 0.000 0.000 0.289 135 G C -0.226 174.719 174.900 0.075 0.000 1.192 135 G CA -0.524 44.617 45.100 0.068 0.000 0.921 135 G HN 0.802 nan 8.290 nan 0.000 0.512 136 V N 2.451 122.436 119.914 0.117 0.000 2.485 136 V HA 0.096 4.216 4.120 0.000 0.000 0.287 136 V C -1.728 174.397 176.094 0.052 0.000 1.022 136 V CA -0.780 61.610 62.300 0.150 0.000 1.067 136 V CB 0.862 32.844 31.823 0.266 0.000 0.967 136 V HN 0.489 nan 8.190 nan 0.000 0.479 137 P HA 0.152 nan 4.420 nan 0.000 0.268 137 P C 0.797 177.861 177.300 -0.393 0.000 1.204 137 P CA 0.333 63.378 63.100 -0.093 0.000 0.768 137 P CB 0.852 32.571 31.700 0.032 0.000 0.842 138 G N 1.385 109.919 108.800 -0.442 0.000 2.944 138 G HA2 -0.053 3.907 3.960 0.000 0.000 0.220 138 G HA3 -0.053 3.907 3.960 0.000 0.000 0.220 138 G C 1.194 176.004 174.900 -0.149 0.000 1.100 138 G CA 0.176 44.924 45.100 -0.588 0.000 0.780 138 G HN 0.343 nan 8.290 nan 0.000 0.539 139 T N 1.433 115.907 114.554 -0.133 0.000 2.635 139 T HA -0.176 4.174 4.350 0.000 0.000 0.267 139 T C 2.555 176.982 174.700 -0.455 0.000 1.040 139 T CA 1.696 63.657 62.100 -0.232 0.000 1.156 139 T CB -0.248 68.477 68.868 -0.239 0.000 0.863 139 T HN 0.046 nan 8.240 nan 0.000 0.430 140 V N 1.562 121.210 119.914 -0.442 0.000 2.343 140 V HA -0.155 3.965 4.120 0.000 0.000 0.247 140 V C 2.861 178.924 176.094 -0.052 0.000 1.051 140 V CA 1.623 63.746 62.300 -0.294 0.000 1.036 140 V CB -1.236 30.293 31.823 -0.490 0.000 0.654 140 V HN 0.543 nan 8.190 nan 0.000 0.451 141 A N 0.617 123.495 122.820 0.097 0.000 1.908 141 A HA -0.124 4.196 4.320 0.000 0.000 0.218 141 A C 2.427 179.952 177.584 -0.099 0.000 1.181 141 A CA 2.068 54.139 52.037 0.058 0.000 0.627 141 A CB -1.261 17.765 19.000 0.043 0.000 0.818 141 A HN 0.527 nan 8.150 nan 0.000 0.445 142 G N -0.869 107.746 108.800 -0.308 0.000 2.421 142 G HA2 -0.207 3.753 3.960 0.000 0.000 0.216 142 G HA3 -0.207 3.753 3.960 0.000 0.000 0.216 142 G C 1.521 176.065 174.900 -0.592 0.000 1.171 142 G CA 1.312 46.005 45.100 -0.677 0.000 0.775 142 G HN 0.335 nan 8.290 nan 0.000 0.543 143 M N 0.556 119.812 119.600 -0.574 0.000 2.108 143 M HA -0.035 4.445 4.480 0.000 0.000 0.261 143 M C 2.263 178.521 176.300 -0.070 0.000 1.066 143 M CA 1.317 56.414 55.300 -0.338 0.000 1.107 143 M CB -1.177 31.166 32.600 -0.429 0.000 1.356 143 M HN 0.467 nan 8.290 nan 0.000 0.406 144 E N 0.048 120.245 120.200 -0.005 0.000 2.106 144 E HA -0.119 4.231 4.350 0.000 0.000 0.192 144 E C 1.995 178.637 176.600 0.070 0.000 0.984 144 E CA 1.170 57.611 56.400 0.068 0.000 0.806 144 E CB 0.114 29.869 29.700 0.092 0.000 0.750 144 E HN 0.417 nan 8.360 nan 0.000 0.458 145 A N 1.875 124.725 122.820 0.049 0.000 1.877 145 A HA -0.225 4.095 4.320 0.000 0.000 0.216 145 A C 2.315 180.094 177.584 0.325 0.000 1.186 145 A CA 2.161 54.294 52.037 0.161 0.000 0.620 145 A CB -0.774 18.261 19.000 0.059 0.000 0.822 145 A HN 0.557 nan 8.150 nan 0.000 0.443 146 M N -1.565 118.187 119.600 0.254 0.000 2.200 146 M HA 0.025 4.505 4.480 0.000 0.000 0.265 146 M C 2.005 178.462 176.300 0.261 0.000 1.066 146 M CA 1.873 57.429 55.300 0.427 0.000 1.127 146 M CB -0.494 32.321 32.600 0.359 0.000 1.379 146 M HN 0.221 nan 8.290 nan 0.000 0.420 147 L N 1.161 122.476 121.223 0.153 0.000 2.017 147 L HA -0.104 4.236 4.340 0.000 0.000 0.208 147 L C 2.374 179.289 176.870 0.075 0.000 1.073 147 L CA 1.970 56.877 54.840 0.112 0.000 0.745 147 L CB -0.619 41.496 42.059 0.093 0.000 0.894 147 L HN 0.294 nan 8.230 nan 0.000 0.432 148 K N -0.691 119.746 120.400 0.062 0.000 2.097 148 K HA -0.218 4.102 4.320 0.000 0.000 0.206 148 K C 2.219 178.776 176.600 -0.071 0.000 1.049 148 K CA 1.623 57.917 56.287 0.012 0.000 0.933 148 K CB -0.102 32.414 32.500 0.027 0.000 0.717 148 K HN 0.274 nan 8.250 nan 0.000 0.442 149 K N -0.465 119.846 120.400 -0.149 0.000 2.076 149 K HA -0.087 4.233 4.320 0.000 0.000 0.204 149 K C 0.856 177.096 176.600 -0.600 0.000 1.051 149 K CA 1.215 57.186 56.287 -0.528 0.000 0.949 149 K CB 0.254 32.182 32.500 -0.954 0.000 0.726 149 K HN 0.085 nan 8.250 nan 0.000 0.443 150 Y N -1.240 119.058 120.300 -0.003 0.000 2.499 150 Y HA 0.337 4.887 4.550 0.000 0.000 0.253 150 Y C 0.832 176.743 175.900 0.018 0.000 1.105 150 Y CA -0.410 57.685 58.100 -0.008 0.000 1.240 150 Y CB 0.601 39.062 38.460 0.001 0.000 1.289 150 Y HN -0.009 nan 8.280 nan 0.000 0.534 151 G N 0.037 108.925 108.800 0.147 0.000 2.588 151 G HA2 0.400 4.360 3.960 0.000 0.000 0.281 151 G HA3 0.400 4.360 3.960 0.000 0.000 0.281 151 G C 0.818 175.758 174.900 0.067 0.000 1.236 151 G CA 0.370 45.533 45.100 0.105 0.000 0.969 151 G HN 0.182 nan 8.290 nan 0.000 0.504 152 T N -3.596 110.990 114.554 0.053 0.000 3.009 152 T HA 0.321 4.671 4.350 0.000 0.000 0.267 152 T C 0.601 175.318 174.700 0.028 0.000 0.942 152 T CA -0.019 62.103 62.100 0.036 0.000 0.883 152 T CB 0.232 69.120 68.868 0.034 0.000 1.192 152 T HN 0.364 nan 8.240 nan 0.000 0.524 153 K N 1.233 121.652 120.400 0.032 0.000 2.185 153 K HA 0.612 4.932 4.320 0.000 0.000 0.240 153 K C -0.701 175.912 176.600 0.022 0.000 0.983 153 K CA -0.886 55.415 56.287 0.024 0.000 0.873 153 K CB 1.615 34.130 32.500 0.025 0.000 1.118 153 K HN 0.058 nan 8.250 nan 0.000 0.441 154 K N 1.456 121.863 120.400 0.012 0.000 2.218 154 K HA 0.052 4.372 4.320 0.000 0.000 0.276 154 K C 0.996 177.595 176.600 -0.001 0.000 1.022 154 K CA -0.303 55.987 56.287 0.005 0.000 0.946 154 K CB 0.764 33.262 32.500 -0.004 0.000 1.000 154 K HN 0.372 nan 8.250 nan 0.000 0.468 155 L N 2.602 123.824 121.223 -0.003 0.000 2.043 155 L HA -0.263 4.077 4.340 0.000 0.000 0.212 155 L C 2.282 179.105 176.870 -0.077 0.000 1.075 155 L CA 1.960 56.784 54.840 -0.026 0.000 0.752 155 L CB -0.682 41.362 42.059 -0.024 0.000 0.891 155 L HN 0.814 nan 8.230 nan 0.000 0.432 156 S N -1.372 114.290 115.700 -0.064 0.000 2.387 156 S HA -0.292 4.178 4.470 0.000 0.000 0.230 156 S C 1.956 176.515 174.600 -0.069 0.000 1.035 156 S CA 1.860 60.016 58.200 -0.075 0.000 1.014 156 S CB -0.193 62.978 63.200 -0.049 0.000 0.836 156 S HN 0.670 nan 8.310 nan 0.000 0.466 157 Q N 0.495 120.269 119.800 -0.044 0.000 2.123 157 Q HA 0.281 4.621 4.340 0.000 0.000 0.196 157 Q C 2.153 178.134 176.000 -0.031 0.000 0.958 157 Q CA 0.953 56.737 55.803 -0.032 0.000 0.841 157 Q CB -0.306 28.422 28.738 -0.015 0.000 0.915 157 Q HN 0.510 nan 8.270 nan 0.000 0.455 158 L N -0.270 120.939 121.223 -0.024 0.000 2.275 158 L HA -0.051 4.289 4.340 0.000 0.000 0.215 158 L C 2.011 178.866 176.870 -0.026 0.000 1.119 158 L CA 0.777 55.617 54.840 0.000 0.000 0.790 158 L CB -0.164 41.920 42.059 0.041 0.000 0.919 158 L HN 0.238 nan 8.230 nan 0.000 0.443 159 I N -0.765 119.731 120.570 -0.123 0.000 3.419 159 I HA -0.141 4.029 4.170 0.000 0.000 0.286 159 I C 1.656 177.684 176.117 -0.148 0.000 1.268 159 I CA 0.417 61.575 61.300 -0.237 0.000 1.414 159 I CB 0.022 37.705 38.000 -0.529 0.000 1.074 159 I HN 0.180 nan 8.210 nan 0.000 0.457 160 D N 1.686 122.028 120.400 -0.097 0.000 2.104 160 D HA -0.154 4.486 4.640 0.000 0.000 0.194 160 D C -0.567 175.702 176.300 -0.051 0.000 0.994 160 D CA 1.528 55.486 54.000 -0.070 0.000 0.830 160 D CB -1.574 39.196 40.800 -0.049 0.000 0.959 160 D HN 0.294 nan 8.370 nan 0.000 0.452 161 P HA -0.090 nan 4.420 nan 0.000 0.216 161 P C 1.191 178.472 177.300 -0.031 0.000 1.150 161 P CA 1.865 64.950 63.100 -0.024 0.000 0.837 161 P CB -0.050 31.643 31.700 -0.012 0.000 0.786 162 A N -0.598 122.203 122.820 -0.031 0.000 1.877 162 A HA -0.176 4.144 4.320 0.000 0.000 0.216 162 A C 2.218 179.774 177.584 -0.047 0.000 1.186 162 A CA 1.462 53.482 52.037 -0.029 0.000 0.620 162 A CB -1.619 17.391 19.000 0.018 0.000 0.822 162 A HN 0.104 nan 8.150 nan 0.000 0.443 163 I N -0.469 120.062 120.570 -0.065 0.000 2.208 163 I HA -0.289 3.881 4.170 0.000 0.000 0.245 163 I C 2.546 178.633 176.117 -0.051 0.000 1.097 163 I CA 1.935 63.194 61.300 -0.068 0.000 1.363 163 I CB -0.252 37.700 38.000 -0.081 0.000 1.051 163 I HN 0.393 nan 8.210 nan 0.000 0.413 164 K N 1.352 121.728 120.400 -0.040 0.000 2.057 164 K HA -0.175 4.145 4.320 0.000 0.000 0.207 164 K C 2.153 178.745 176.600 -0.014 0.000 1.049 164 K CA 1.402 57.674 56.287 -0.025 0.000 0.931 164 K CB -0.070 32.419 32.500 -0.018 0.000 0.714 164 K HN 0.249 nan 8.250 nan 0.000 0.440 165 L N 0.216 121.430 121.223 -0.014 0.000 2.093 165 L HA -0.118 4.222 4.340 0.000 0.000 0.208 165 L C 2.544 179.432 176.870 0.030 0.000 1.085 165 L CA 1.117 55.968 54.840 0.018 0.000 0.755 165 L CB -0.379 41.659 42.059 -0.035 0.000 0.904 165 L HN 0.284 nan 8.230 nan 0.000 0.435 166 A N -0.271 122.532 122.820 -0.029 0.000 1.897 166 A HA -0.171 4.149 4.320 0.000 0.000 0.215 166 A C 2.182 179.705 177.584 -0.101 0.000 1.181 166 A CA 1.334 53.322 52.037 -0.082 0.000 0.620 166 A CB -0.312 18.629 19.000 -0.098 0.000 0.821 166 A HN 0.399 nan 8.150 nan 0.000 0.443 167 E N -0.159 119.999 120.200 -0.069 0.000 2.047 167 E HA -0.136 4.214 4.350 0.000 0.000 0.191 167 E C 1.423 177.993 176.600 -0.051 0.000 0.987 167 E CA 1.224 57.587 56.400 -0.062 0.000 0.799 167 E CB -0.122 29.550 29.700 -0.046 0.000 0.752 167 E HN 0.522 nan 8.360 nan 0.000 0.449 168 N N -0.458 118.225 118.700 -0.029 0.000 2.405 168 N HA 0.074 4.814 4.740 0.000 0.000 0.175 168 N C 0.521 176.028 175.510 -0.005 0.000 1.051 168 N CA 0.988 54.031 53.050 -0.011 0.000 0.899 168 N CB 1.063 39.553 38.487 0.004 0.000 1.000 168 N HN 0.179 nan 8.380 nan 0.000 0.451 169 G N 0.414 109.213 108.800 -0.002 0.000 2.662 169 G HA2 -0.071 3.889 3.960 0.000 0.000 0.686 169 G HA3 -0.071 3.889 3.960 0.000 0.000 0.686 169 G C -1.292 173.683 174.900 0.124 0.000 1.271 169 G CA -0.372 44.721 45.100 -0.011 0.000 0.816 169 G HN 0.316 nan 8.290 nan 0.000 0.608 170 Y N -2.293 118.023 120.300 0.025 0.000 2.625 170 Y HA 0.861 5.411 4.550 0.000 0.000 0.338 170 Y C 0.136 176.102 175.900 0.109 0.000 1.123 170 Y CA -1.204 56.934 58.100 0.062 0.000 1.046 170 Y CB 0.953 39.443 38.460 0.050 0.000 1.299 170 Y HN 1.856 nan 8.280 nan 0.000 0.464 171 A N 3.102 126.036 122.820 0.190 0.000 2.404 171 A HA 0.466 4.786 4.320 0.000 0.000 0.273 171 A C -0.183 177.494 177.584 0.155 0.000 1.144 171 A CA -0.524 51.583 52.037 0.116 0.000 0.806 171 A CB -0.430 18.654 19.000 0.140 0.000 1.080 171 A HN 0.577 nan 8.150 nan 0.000 0.509 172 I N 3.230 123.817 120.570 0.027 0.000 2.741 172 I HA -0.028 4.142 4.170 0.000 0.000 0.288 172 I C 1.383 177.570 176.117 0.117 0.000 1.192 172 I CA 0.768 62.104 61.300 0.060 0.000 1.426 172 I CB -0.348 37.648 38.000 -0.007 0.000 1.367 172 I HN 0.817 nan 8.210 nan 0.000 0.563 173 S N 5.573 121.361 115.700 0.147 0.000 2.645 173 S HA 0.118 4.588 4.470 0.000 0.000 0.266 173 S C 0.955 175.594 174.600 0.067 0.000 1.258 173 S CA -0.416 57.840 58.200 0.092 0.000 0.990 173 S CB 1.482 64.716 63.200 0.058 0.000 0.967 173 S HN 0.690 nan 8.310 nan 0.000 0.556 174 Q N 0.341 120.167 119.800 0.043 0.000 2.061 174 Q HA -0.232 4.108 4.340 0.000 0.000 0.204 174 Q C 2.243 178.268 176.000 0.041 0.000 0.984 174 Q CA 1.738 57.564 55.803 0.038 0.000 0.846 174 Q CB -0.204 28.549 28.738 0.024 0.000 0.902 174 Q HN 0.757 nan 8.270 nan 0.000 0.421 175 R N 0.446 120.965 120.500 0.032 0.000 2.075 175 R HA -0.110 4.230 4.340 0.000 0.000 0.232 175 R C 2.112 178.448 176.300 0.060 0.000 1.126 175 R CA 2.067 58.188 56.100 0.035 0.000 0.963 175 R CB -0.357 29.954 30.300 0.017 0.000 0.858 175 R HN 0.419 nan 8.270 nan 0.000 0.435 176 Q N -0.553 119.294 119.800 0.079 0.000 2.096 176 Q HA -0.123 4.217 4.340 0.000 0.000 0.204 176 Q C 2.073 178.126 176.000 0.089 0.000 0.982 176 Q CA 1.822 57.688 55.803 0.105 0.000 0.850 176 Q CB -0.264 28.559 28.738 0.141 0.000 0.901 176 Q HN 0.475 nan 8.270 nan 0.000 0.422 177 A N 1.278 124.147 122.820 0.082 0.000 1.908 177 A HA -0.265 4.055 4.320 0.000 0.000 0.218 177 A C 1.824 179.460 177.584 0.087 0.000 1.181 177 A CA 1.721 53.813 52.037 0.091 0.000 0.627 177 A CB -0.455 18.595 19.000 0.083 0.000 0.818 177 A HN 0.370 nan 8.150 nan 0.000 0.445 178 E N -0.755 119.486 120.200 0.068 0.000 2.051 178 E HA -0.159 4.191 4.350 0.000 0.000 0.192 178 E C 2.316 178.948 176.600 0.054 0.000 0.991 178 E CA 1.822 58.255 56.400 0.055 0.000 0.799 178 E CB -0.347 29.377 29.700 0.040 0.000 0.748 178 E HN 0.862 nan 8.360 nan 0.000 0.449 179 T N -0.320 114.269 114.554 0.057 0.000 2.857 179 T HA -0.058 4.292 4.350 0.000 0.000 0.266 179 T C 2.045 176.771 174.700 0.043 0.000 1.048 179 T CA 0.519 62.643 62.100 0.040 0.000 1.139 179 T CB -0.365 68.533 68.868 0.051 0.000 0.874 179 T HN 0.020 nan 8.240 nan 0.000 0.455 180 L N 0.808 122.092 121.223 0.102 0.000 2.017 180 L HA -0.057 4.283 4.340 0.000 0.000 0.208 180 L C 3.021 180.005 176.870 0.189 0.000 1.073 180 L CA 1.803 56.759 54.840 0.194 0.000 0.745 180 L CB -0.538 41.653 42.059 0.219 0.000 0.894 180 L HN 0.282 nan 8.230 nan 0.000 0.432 181 K N 0.435 120.923 120.400 0.147 0.000 2.063 181 K HA -0.226 4.094 4.320 0.000 0.000 0.208 181 K C 1.923 178.567 176.600 0.073 0.000 1.048 181 K CA 1.674 58.040 56.287 0.131 0.000 0.928 181 K CB 0.001 32.558 32.500 0.094 0.000 0.713 181 K HN 0.328 nan 8.250 nan 0.000 0.442 182 E N -0.496 119.718 120.200 0.024 0.000 2.150 182 E HA -0.147 4.203 4.350 0.000 0.000 0.193 182 E C 1.592 178.139 176.600 -0.088 0.000 0.985 182 E CA 0.943 57.330 56.400 -0.023 0.000 0.814 182 E CB -0.003 29.680 29.700 -0.029 0.000 0.752 182 E HN 0.429 nan 8.360 nan 0.000 0.466 183 A N 1.128 123.844 122.820 -0.173 0.000 2.251 183 A HA -0.008 4.312 4.320 0.000 0.000 0.209 183 A C 1.861 179.192 177.584 -0.422 0.000 1.187 183 A CA 0.114 51.879 52.037 -0.454 0.000 0.823 183 A CB -0.259 18.202 19.000 -0.899 0.000 0.846 183 A HN 0.061 nan 8.150 nan 0.000 0.486 184 R N 0.393 120.877 120.500 -0.026 0.000 2.094 184 R HA -0.236 4.104 4.340 0.000 0.000 0.239 184 R C 1.502 177.943 176.300 0.236 0.000 1.137 184 R CA 2.241 58.519 56.100 0.297 0.000 0.943 184 R CB -0.219 30.261 30.300 0.301 0.000 0.850 184 R HN 0.418 nan 8.270 nan 0.000 0.433 185 E N -0.283 119.963 120.200 0.076 0.000 2.268 185 E HA -0.100 4.250 4.350 0.000 0.000 0.195 185 E C 2.071 178.683 176.600 0.020 0.000 0.995 185 E CA 1.014 57.443 56.400 0.049 0.000 0.836 185 E CB 0.069 29.774 29.700 0.009 0.000 0.763 185 E HN 0.369 nan 8.360 nan 0.000 0.491 186 R N -0.636 119.840 120.500 -0.040 0.000 2.062 186 R HA -0.018 4.322 4.340 0.000 0.000 0.226 186 R C 1.820 178.186 176.300 0.109 0.000 1.125 186 R CA 1.016 57.098 56.100 -0.030 0.000 0.966 186 R CB -0.337 29.879 30.300 -0.140 0.000 0.861 186 R HN 0.154 nan 8.270 nan 0.000 0.433 187 F N 1.424 121.445 119.950 0.119 0.000 2.161 187 F HA -0.150 4.377 4.527 -0.000 0.000 0.300 187 F C 2.112 178.020 175.800 0.179 0.000 1.089 187 F CA 0.966 59.046 58.000 0.134 0.000 1.282 187 F CB -0.690 38.273 39.000 -0.062 0.000 1.010 187 F HN -0.033 nan 8.300 nan 0.000 0.485 188 L N -0.397 121.050 121.223 0.374 0.000 2.353 188 L HA -0.200 4.140 4.340 0.000 0.000 0.220 188 L C 2.060 178.906 176.870 -0.039 0.000 1.133 188 L CA 1.073 56.031 54.840 0.197 0.000 0.798 188 L CB -0.506 41.620 42.059 0.111 0.000 0.922 188 L HN 0.119 nan 8.230 nan 0.000 0.445 189 K N -0.857 119.406 120.400 -0.227 0.000 2.366 189 K HA -0.030 4.290 4.320 0.000 0.000 0.198 189 K C -0.627 175.532 176.600 -0.736 0.000 1.044 189 K CA 0.591 56.517 56.287 -0.603 0.000 0.973 189 K CB 0.211 32.111 32.500 -1.001 0.000 0.767 189 K HN 0.128 nan 8.250 nan 0.000 0.475 190 Y N -0.161 120.231 120.300 0.153 0.000 2.326 190 Y HA 0.076 4.626 4.550 0.000 0.000 0.329 190 Y C 1.234 177.216 175.900 0.137 0.000 0.973 190 Y CA -1.273 56.934 58.100 0.179 0.000 1.162 190 Y CB 1.607 40.202 38.460 0.225 0.000 1.147 190 Y HN -0.071 nan 8.280 nan 0.000 0.456 191 S N 0.507 116.336 115.700 0.216 0.000 2.387 191 S HA -0.262 4.208 4.470 0.000 0.000 0.230 191 S C 1.995 176.657 174.600 0.103 0.000 1.035 191 S CA 1.841 60.115 58.200 0.123 0.000 1.014 191 S CB -0.662 62.593 63.200 0.093 0.000 0.836 191 S HN 0.740 nan 8.310 nan 0.000 0.466 192 S N 2.020 117.819 115.700 0.165 0.000 2.356 192 S HA -0.091 4.379 4.470 0.000 0.000 0.223 192 S C 2.056 176.685 174.600 0.049 0.000 1.032 192 S CA 1.378 59.621 58.200 0.072 0.000 1.005 192 S CB -1.196 62.151 63.200 0.244 0.000 0.867 192 S HN 0.546 nan 8.310 nan 0.000 0.449 193 S N 2.080 117.926 115.700 0.243 0.000 2.402 193 S HA 0.046 4.516 4.470 0.000 0.000 0.229 193 S C 1.823 176.465 174.600 0.070 0.000 1.021 193 S CA 1.047 59.410 58.200 0.272 0.000 0.974 193 S CB -0.263 63.143 63.200 0.343 0.000 0.800 193 S HN 0.590 nan 8.310 nan 0.000 0.484 194 K N 1.471 121.950 120.400 0.131 0.000 2.097 194 K HA -0.072 4.248 4.320 0.000 0.000 0.206 194 K C 2.146 178.890 176.600 0.240 0.000 1.049 194 K CA 1.053 57.500 56.287 0.267 0.000 0.933 194 K CB -0.080 32.491 32.500 0.119 0.000 0.717 194 K HN 0.229 nan 8.250 nan 0.000 0.442 195 K N 0.029 120.437 120.400 0.013 0.000 2.057 195 K HA -0.147 4.173 4.320 0.000 0.000 0.206 195 K C 1.521 178.030 176.600 -0.152 0.000 1.050 195 K CA 1.383 57.590 56.287 -0.133 0.000 0.935 195 K CB 0.040 32.295 32.500 -0.408 0.000 0.715 195 K HN 0.089 nan 8.250 nan 0.000 0.439 196 Y N -1.288 118.971 120.300 -0.068 0.000 2.436 196 Y HA 0.089 4.639 4.550 0.000 0.000 0.288 196 Y C 1.176 176.786 175.900 -0.482 0.000 1.112 196 Y CA 0.455 58.353 58.100 -0.336 0.000 1.220 196 Y CB 0.210 38.330 38.460 -0.567 0.000 1.073 196 Y HN -0.020 nan 8.280 nan 0.000 0.552 197 F N -2.162 117.738 119.950 -0.082 0.000 2.682 197 F HA 0.289 4.816 4.527 -0.000 0.000 0.308 197 F C -0.461 175.156 175.800 -0.305 0.000 1.093 197 F CA -0.549 57.218 58.000 -0.388 0.000 1.244 197 F CB 0.130 38.403 39.000 -1.212 0.000 1.052 197 F HN -0.277 nan 8.300 nan 0.000 0.573 198 F N 0.238 120.346 119.950 0.263 0.000 2.579 198 F HA 0.490 5.017 4.527 0.000 0.000 0.324 198 F C 0.451 176.240 175.800 -0.017 0.000 1.058 198 F CA -1.923 56.164 58.000 0.144 0.000 0.944 198 F CB 1.043 40.133 39.000 0.150 0.000 1.245 198 F HN -0.369 nan 8.300 nan 0.000 0.477 199 K N 0.321 120.648 120.400 -0.122 0.000 2.102 199 K HA 0.202 4.522 4.320 0.000 0.000 0.244 199 K C -0.101 176.465 176.600 -0.056 0.000 1.021 199 K CA -0.957 55.207 56.287 -0.204 0.000 0.913 199 K CB 0.618 32.885 32.500 -0.387 0.000 1.062 199 K HN 0.480 nan 8.250 nan 0.000 0.485 200 K N 0.485 120.842 120.400 -0.071 0.000 2.530 200 K HA -0.157 4.163 4.320 0.000 0.000 0.280 200 K C 0.545 177.049 176.600 -0.161 0.000 1.004 200 K CA 1.362 57.593 56.287 -0.094 0.000 1.071 200 K CB -0.195 32.259 32.500 -0.077 0.000 0.876 200 K HN 0.831 nan 8.250 nan 0.000 0.487 201 G N 3.840 112.467 108.800 -0.288 0.000 2.141 201 G HA2 -0.287 3.673 3.960 0.000 0.000 0.242 201 G HA3 -0.287 3.673 3.960 0.000 0.000 0.242 201 G C -0.083 174.566 174.900 -0.418 0.000 0.982 201 G CA 0.467 45.338 45.100 -0.381 0.000 0.662 201 G HN 1.145 nan 8.290 nan 0.000 0.527 202 H N -1.950 117.046 119.070 -0.122 0.000 2.886 202 H HA -0.137 4.419 4.556 -0.000 0.000 0.294 202 H C 0.753 175.719 175.328 -0.604 0.000 1.246 202 H CA 0.401 56.230 56.048 -0.365 0.000 1.142 202 H CB -1.746 27.768 29.762 -0.413 0.000 1.358 202 H HN 0.615 nan 8.280 nan 0.000 0.406 203 L N 1.068 122.173 121.223 -0.197 0.000 2.350 203 L HA 0.230 4.570 4.340 0.000 0.000 0.275 203 L C 0.768 177.641 176.870 0.005 0.000 1.099 203 L CA -0.586 54.165 54.840 -0.148 0.000 0.808 203 L CB 0.623 42.610 42.059 -0.119 0.000 1.149 203 L HN 0.154 nan 8.230 nan 0.000 0.442 204 D N 1.271 121.714 120.400 0.072 0.000 2.455 204 D HA 0.061 4.701 4.640 0.000 0.000 0.241 204 D C -0.295 176.069 176.300 0.107 0.000 1.138 204 D CA 0.313 54.462 54.000 0.249 0.000 0.877 204 D CB 0.490 41.407 40.800 0.195 0.000 1.187 204 D HN 0.153 nan 8.370 nan 0.000 0.451 205 Y N 1.474 121.863 120.300 0.149 0.000 2.597 205 Y HA -0.003 4.547 4.550 0.000 0.000 0.336 205 Y C 1.353 177.279 175.900 0.044 0.000 1.216 205 Y CA 0.423 58.552 58.100 0.048 0.000 1.463 205 Y CB 0.553 38.971 38.460 -0.070 0.000 1.303 205 Y HN 0.085 nan 8.280 nan 0.000 0.576 206 Q N 1.601 121.514 119.800 0.188 0.000 2.297 206 Q HA 0.184 4.524 4.340 0.000 0.000 0.269 206 Q C -0.649 175.421 176.000 0.117 0.000 1.051 206 Q CA -1.092 54.784 55.803 0.122 0.000 0.869 206 Q CB 1.671 30.455 28.738 0.076 0.000 1.346 206 Q HN 0.674 nan 8.270 nan 0.000 0.457 207 E N -0.277 119.974 120.200 0.086 0.000 2.558 207 E HA 0.066 4.416 4.350 0.000 0.000 0.255 207 E C 0.501 177.145 176.600 0.073 0.000 0.968 207 E CA 1.219 57.663 56.400 0.074 0.000 0.939 207 E CB -0.058 29.677 29.700 0.058 0.000 0.921 207 E HN 0.813 nan 8.360 nan 0.000 0.477 208 G N 4.033 112.878 108.800 0.076 0.000 2.217 208 G HA2 -0.235 3.725 3.960 0.000 0.000 0.246 208 G HA3 -0.235 3.725 3.960 0.000 0.000 0.246 208 G C -0.109 174.839 174.900 0.081 0.000 0.990 208 G CA 0.128 45.272 45.100 0.072 0.000 0.627 208 G HN 0.654 nan 8.290 nan 0.000 0.522 209 D N 0.178 120.643 120.400 0.107 0.000 2.400 209 D HA 0.394 5.034 4.640 0.000 0.000 0.238 209 D C 0.538 176.905 176.300 0.113 0.000 1.157 209 D CA -0.162 53.928 54.000 0.149 0.000 0.889 209 D CB 1.168 42.144 40.800 0.294 0.000 1.199 209 D HN 0.262 nan 8.370 nan 0.000 0.436 210 L N 2.951 124.245 121.223 0.119 0.000 2.278 210 L HA 0.264 4.604 4.340 0.000 0.000 0.287 210 L C -1.030 175.888 176.870 0.080 0.000 1.072 210 L CA -0.359 54.514 54.840 0.055 0.000 0.819 210 L CB 0.210 42.300 42.059 0.052 0.000 1.176 210 L HN 0.146 nan 8.230 nan 0.000 0.435 211 F N 6.376 126.103 119.950 -0.370 0.000 2.361 211 F HA 0.561 5.087 4.527 -0.000 0.000 0.364 211 F C -0.729 174.849 175.800 -0.369 0.000 1.120 211 F CA -0.788 56.891 58.000 -0.535 0.000 1.102 211 F CB 0.973 39.413 39.000 -0.933 0.000 1.183 211 F HN 0.153 nan 8.300 nan 0.000 0.476 212 V N 6.375 126.024 119.914 -0.443 0.000 2.513 212 V HA 0.399 4.519 4.120 0.000 0.000 0.299 212 V C -0.615 175.136 176.094 -0.572 0.000 1.035 212 V CA -0.642 61.424 62.300 -0.390 0.000 0.889 212 V CB 1.816 33.550 31.823 -0.149 0.000 0.988 212 V HN 0.636 nan 8.190 nan 0.000 0.440 213 Q N 3.483 122.993 119.800 -0.484 0.000 3.064 213 Q HA 0.315 4.655 4.340 0.000 0.000 0.258 213 Q C 0.389 176.235 176.000 -0.257 0.000 0.972 213 Q CA -0.591 54.934 55.803 -0.462 0.000 0.761 213 Q CB 1.270 29.667 28.738 -0.567 0.000 1.281 213 Q HN 0.513 nan 8.270 nan 0.000 0.455 214 K N 0.542 120.844 120.400 -0.163 0.000 2.057 214 K HA -0.126 4.194 4.320 0.000 0.000 0.207 214 K C 0.818 177.366 176.600 -0.086 0.000 1.049 214 K CA 1.298 57.528 56.287 -0.095 0.000 0.931 214 K CB 0.246 32.718 32.500 -0.046 0.000 0.714 214 K HN 0.417 nan 8.250 nan 0.000 0.440 215 D N 0.876 121.227 120.400 -0.082 0.000 2.144 215 D HA -0.115 4.525 4.640 0.000 0.000 0.200 215 D C 1.870 178.075 176.300 -0.159 0.000 0.978 215 D CA 0.430 54.381 54.000 -0.082 0.000 0.833 215 D CB -0.180 40.618 40.800 -0.003 0.000 0.961 215 D HN -0.019 nan 8.370 nan 0.000 0.470 216 L N 0.883 121.958 121.223 -0.248 0.000 2.046 216 L HA -0.083 4.257 4.340 0.000 0.000 0.208 216 L C 2.054 178.853 176.870 -0.118 0.000 1.077 216 L CA 1.676 56.399 54.840 -0.195 0.000 0.747 216 L CB -0.776 41.149 42.059 -0.223 0.000 0.896 216 L HN -0.021 nan 8.230 nan 0.000 0.432 217 A N -0.749 122.001 122.820 -0.118 0.000 1.933 217 A HA -0.234 4.086 4.320 0.000 0.000 0.218 217 A C 2.326 179.867 177.584 -0.070 0.000 1.175 217 A CA 1.881 53.865 52.037 -0.088 0.000 0.628 217 A CB -0.496 18.454 19.000 -0.084 0.000 0.814 217 A HN 0.507 nan 8.150 nan 0.000 0.444 218 K N -0.885 119.477 120.400 -0.064 0.000 2.032 218 K HA -0.126 4.194 4.320 0.000 0.000 0.209 218 K C 2.129 178.704 176.600 -0.042 0.000 1.048 218 K CA 1.884 58.143 56.287 -0.047 0.000 0.927 218 K CB -0.455 32.023 32.500 -0.036 0.000 0.712 218 K HN 0.492 nan 8.250 nan 0.000 0.441 219 T N 1.945 116.473 114.554 -0.043 0.000 2.708 219 T HA -0.088 4.262 4.350 0.000 0.000 0.266 219 T C 1.875 176.571 174.700 -0.008 0.000 1.037 219 T CA 1.027 63.119 62.100 -0.014 0.000 1.146 219 T CB -0.175 68.695 68.868 0.004 0.000 0.865 219 T HN 0.107 nan 8.240 nan 0.000 0.435 220 L N 1.145 122.345 121.223 -0.038 0.000 2.083 220 L HA -0.093 4.247 4.340 0.000 0.000 0.209 220 L C 2.633 179.436 176.870 -0.113 0.000 1.083 220 L CA 0.895 55.683 54.840 -0.087 0.000 0.752 220 L CB -0.569 41.429 42.059 -0.103 0.000 0.899 220 L HN 0.240 nan 8.230 nan 0.000 0.433 221 N N -0.363 118.289 118.700 -0.081 0.000 2.244 221 N HA -0.167 4.573 4.740 0.000 0.000 0.183 221 N C 1.872 177.347 175.510 -0.058 0.000 1.016 221 N CA 0.985 53.991 53.050 -0.073 0.000 0.866 221 N CB -0.030 38.423 38.487 -0.056 0.000 0.980 221 N HN 0.441 nan 8.380 nan 0.000 0.430 222 Q N 0.536 120.313 119.800 -0.039 0.000 2.124 222 Q HA -0.043 4.297 4.340 0.000 0.000 0.202 222 Q C 2.215 178.205 176.000 -0.016 0.000 0.977 222 Q CA 0.812 56.603 55.803 -0.020 0.000 0.850 222 Q CB -0.113 28.621 28.738 -0.007 0.000 0.901 222 Q HN 0.473 nan 8.270 nan 0.000 0.429 223 I N 0.839 121.391 120.570 -0.030 0.000 2.315 223 I HA -0.250 3.920 4.170 0.000 0.000 0.248 223 I C 2.592 178.648 176.117 -0.101 0.000 1.117 223 I CA 0.946 62.219 61.300 -0.045 0.000 1.404 223 I CB -0.248 37.703 38.000 -0.081 0.000 1.071 223 I HN 0.143 nan 8.210 nan 0.000 0.419 224 K N 0.720 121.036 120.400 -0.140 0.000 2.032 224 K HA -0.201 4.119 4.320 0.000 0.000 0.209 224 K C 1.970 178.526 176.600 -0.073 0.000 1.048 224 K CA 2.124 58.332 56.287 -0.132 0.000 0.927 224 K CB -0.077 32.346 32.500 -0.127 0.000 0.712 224 K HN 0.234 nan 8.250 nan 0.000 0.441 225 T N 0.654 115.178 114.554 -0.050 0.000 2.937 225 T HA 0.049 4.399 4.350 0.000 0.000 0.260 225 T C 1.491 176.184 174.700 -0.012 0.000 1.051 225 T CA 0.876 62.959 62.100 -0.029 0.000 1.141 225 T CB 0.157 69.012 68.868 -0.023 0.000 0.879 225 T HN 0.171 nan 8.240 nan 0.000 0.459 226 L N -0.228 120.994 121.223 -0.003 0.000 2.858 226 L HA 0.398 4.738 4.340 0.000 0.000 0.251 226 L C 1.447 178.339 176.870 0.038 0.000 1.149 226 L CA -0.190 54.661 54.840 0.019 0.000 0.955 226 L CB -0.076 42.000 42.059 0.028 0.000 1.289 226 L HN 0.433 nan 8.230 nan 0.000 0.542 227 G N 0.909 109.725 108.800 0.027 0.000 2.562 227 G HA2 -0.342 3.618 3.960 0.000 0.000 0.250 227 G HA3 -0.342 3.618 3.960 0.000 0.000 0.250 227 G C 0.803 175.768 174.900 0.108 0.000 1.269 227 G CA 0.142 45.273 45.100 0.052 0.000 0.919 227 G HN 0.201 nan 8.290 nan 0.000 0.574 228 A N -0.527 122.389 122.820 0.161 0.000 2.019 228 A HA 0.029 4.349 4.320 0.000 0.000 0.219 228 A C 2.206 180.008 177.584 0.362 0.000 1.164 228 A CA 2.379 54.588 52.037 0.287 0.000 0.644 228 A CB -0.444 18.744 19.000 0.314 0.000 0.805 228 A HN 0.720 nan 8.150 nan 0.000 0.449 229 K N -0.664 119.879 120.400 0.238 0.000 2.281 229 K HA -0.117 4.203 4.320 0.000 0.000 0.203 229 K C 1.831 178.526 176.600 0.159 0.000 1.046 229 K CA 0.844 57.255 56.287 0.206 0.000 0.938 229 K CB -0.332 32.243 32.500 0.125 0.000 0.737 229 K HN 0.501 nan 8.250 nan 0.000 0.458 230 G N -0.064 108.817 108.800 0.135 0.000 2.534 230 G HA2 -0.197 3.763 3.960 0.000 0.000 0.217 230 G HA3 -0.197 3.763 3.960 0.000 0.000 0.217 230 G C 1.120 176.074 174.900 0.089 0.000 1.128 230 G CA 0.115 45.265 45.100 0.083 0.000 0.784 230 G HN 0.256 nan 8.290 nan 0.000 0.542 231 F N -0.814 119.096 119.950 -0.066 0.000 2.419 231 F HA 0.322 4.849 4.527 0.000 0.000 0.283 231 F C 1.896 177.530 175.800 -0.278 0.000 1.044 231 F CA 0.127 57.988 58.000 -0.232 0.000 1.376 231 F CB 0.442 39.195 39.000 -0.412 0.000 1.131 231 F HN 0.080 nan 8.300 nan 0.000 0.585 232 Y N 0.701 121.134 120.300 0.221 0.000 2.511 232 Y HA 0.240 4.790 4.550 -0.000 0.000 0.279 232 Y C 0.545 176.472 175.900 0.045 0.000 1.157 232 Y CA 0.197 58.382 58.100 0.142 0.000 1.300 232 Y CB -0.171 38.424 38.460 0.225 0.000 1.052 232 Y HN 0.085 nan 8.280 nan 0.000 0.529 233 Q N -1.835 118.041 119.800 0.128 0.000 2.683 233 Q HA 0.538 4.878 4.340 0.000 0.000 0.302 233 Q C 0.425 176.435 176.000 0.017 0.000 1.042 233 Q CA -0.541 55.307 55.803 0.075 0.000 0.773 233 Q CB 2.274 31.069 28.738 0.095 0.000 1.508 233 Q HN 0.215 nan 8.270 nan 0.000 0.459 234 G N 0.872 109.681 108.800 0.013 0.000 2.552 234 G HA2 -0.416 3.544 3.960 0.000 0.000 0.265 234 G HA3 -0.416 3.544 3.960 0.000 0.000 0.265 234 G C 0.535 175.421 174.900 -0.024 0.000 1.234 234 G CA 0.903 46.002 45.100 -0.001 0.000 0.944 234 G HN 0.673 nan 8.290 nan 0.000 0.568 235 Q N -0.515 119.268 119.800 -0.027 0.000 2.084 235 Q HA 0.027 4.367 4.340 0.000 0.000 0.202 235 Q C 2.734 178.695 176.000 -0.065 0.000 0.978 235 Q CA 3.209 58.991 55.803 -0.035 0.000 0.844 235 Q CB -0.380 28.343 28.738 -0.025 0.000 0.898 235 Q HN 0.842 nan 8.270 nan 0.000 0.426 236 V N 0.761 120.615 119.914 -0.100 0.000 2.358 236 V HA -0.224 3.896 4.120 0.000 0.000 0.246 236 V C 2.323 178.275 176.094 -0.236 0.000 1.047 236 V CA 1.673 63.863 62.300 -0.183 0.000 1.035 236 V CB -1.256 30.417 31.823 -0.250 0.000 0.658 236 V HN 0.543 nan 8.190 nan 0.000 0.452 237 A N 0.245 122.947 122.820 -0.197 0.000 1.933 237 A HA -0.258 4.062 4.320 0.000 0.000 0.218 237 A C 2.198 179.727 177.584 -0.090 0.000 1.175 237 A CA 2.043 53.985 52.037 -0.158 0.000 0.628 237 A CB -0.476 18.482 19.000 -0.070 0.000 0.814 237 A HN 0.604 nan 8.150 nan 0.000 0.444 238 E N 0.394 120.557 120.200 -0.062 0.000 2.051 238 E HA -0.156 4.194 4.350 0.000 0.000 0.192 238 E C 1.787 178.367 176.600 -0.034 0.000 0.991 238 E CA 1.480 57.859 56.400 -0.035 0.000 0.799 238 E CB -0.474 29.212 29.700 -0.023 0.000 0.748 238 E HN 0.587 nan 8.360 nan 0.000 0.449 239 L N 0.078 121.273 121.223 -0.047 0.000 2.046 239 L HA -0.151 4.189 4.340 0.000 0.000 0.208 239 L C 2.591 179.450 176.870 -0.018 0.000 1.077 239 L CA 1.192 56.017 54.840 -0.026 0.000 0.747 239 L CB -0.454 41.588 42.059 -0.028 0.000 0.896 239 L HN 0.226 nan 8.230 nan 0.000 0.432 240 I N -0.252 120.278 120.570 -0.066 0.000 2.142 240 I HA -0.308 3.862 4.170 0.000 0.000 0.240 240 I C 2.679 178.799 176.117 0.005 0.000 1.078 240 I CA 1.539 62.812 61.300 -0.045 0.000 1.343 240 I CB -0.326 37.589 38.000 -0.141 0.000 1.046 240 I HN 0.324 nan 8.210 nan 0.000 0.405 241 E N 1.240 121.433 120.200 -0.011 0.000 2.058 241 E HA -0.287 4.063 4.350 0.000 0.000 0.194 241 E C 2.077 178.681 176.600 0.007 0.000 0.997 241 E CA 1.558 57.962 56.400 0.007 0.000 0.801 241 E CB 0.140 29.842 29.700 0.002 0.000 0.746 241 E HN 0.197 nan 8.360 nan 0.000 0.450 242 K N 0.678 121.079 120.400 0.002 0.000 2.103 242 K HA -0.087 4.233 4.320 0.000 0.000 0.204 242 K C 1.699 178.292 176.600 -0.011 0.000 1.052 242 K CA 1.374 57.658 56.287 -0.004 0.000 0.945 242 K CB -0.237 32.261 32.500 -0.003 0.000 0.722 242 K HN 0.130 nan 8.250 nan 0.000 0.443 243 D N -0.487 119.922 120.400 0.015 0.000 2.149 243 D HA -0.080 4.560 4.640 0.000 0.000 0.201 243 D C 1.666 177.911 176.300 -0.092 0.000 0.972 243 D CA 0.868 54.874 54.000 0.011 0.000 0.835 243 D CB 0.170 41.058 40.800 0.147 0.000 0.966 243 D HN -0.009 nan 8.370 nan 0.000 0.476 244 M N 0.282 119.894 119.600 0.020 0.000 2.065 244 M HA -0.164 4.316 4.480 0.000 0.000 0.259 244 M C 2.218 178.465 176.300 -0.089 0.000 1.069 244 M CA 1.324 56.632 55.300 0.014 0.000 1.110 244 M CB -0.845 31.807 32.600 0.087 0.000 1.328 244 M HN 0.060 nan 8.290 nan 0.000 0.405 245 K N 0.433 120.801 120.400 -0.055 0.000 2.057 245 K HA -0.206 4.114 4.320 0.000 0.000 0.207 245 K C 2.095 178.644 176.600 -0.085 0.000 1.049 245 K CA 1.545 57.801 56.287 -0.052 0.000 0.931 245 K CB -0.124 32.359 32.500 -0.028 0.000 0.714 245 K HN 0.155 nan 8.250 nan 0.000 0.440 246 K N 0.057 120.389 120.400 -0.113 0.000 2.147 246 K HA -0.100 4.220 4.320 0.000 0.000 0.205 246 K C 0.666 177.162 176.600 -0.174 0.000 1.049 246 K CA 1.256 57.472 56.287 -0.119 0.000 0.936 246 K CB 0.119 32.554 32.500 -0.108 0.000 0.722 246 K HN 0.209 nan 8.250 nan 0.000 0.446 247 N N -0.701 117.807 118.700 -0.321 0.000 2.235 247 N HA 0.070 4.810 4.740 0.000 0.000 0.231 247 N C 0.074 175.444 175.510 -0.233 0.000 1.177 247 N CA 0.716 53.510 53.050 -0.426 0.000 0.874 247 N CB 1.554 39.324 38.487 -1.195 0.000 1.097 247 N HN 0.373 nan 8.380 nan 0.000 0.518 248 G N 0.310 109.040 108.800 -0.117 0.000 2.148 248 G HA2 -0.226 3.734 3.960 0.000 0.000 0.254 248 G HA3 -0.226 3.734 3.960 0.000 0.000 0.254 248 G C 0.487 175.403 174.900 0.026 0.000 0.981 248 G CA 0.142 45.230 45.100 -0.020 0.000 0.670 248 G HN 0.530 nan 8.290 nan 0.000 0.528 249 G N -0.569 108.244 108.800 0.023 0.000 2.547 249 G HA2 0.709 4.669 3.960 0.000 0.000 0.291 249 G HA3 0.709 4.669 3.960 0.000 0.000 0.291 249 G C 1.009 175.942 174.900 0.055 0.000 1.211 249 G CA -0.297 44.864 45.100 0.102 0.000 0.950 249 G HN 1.164 nan 8.290 nan 0.000 0.504 250 I N -2.526 118.083 120.570 0.065 0.000 4.338 250 I HA 0.442 4.612 4.170 0.000 0.000 0.329 250 I C 0.077 176.223 176.117 0.049 0.000 1.378 250 I CA -0.372 60.952 61.300 0.039 0.000 1.170 250 I CB 0.247 38.257 38.000 0.016 0.000 1.206 250 I HN 0.102 nan 8.210 nan 0.000 0.432 251 I N 3.806 124.418 120.570 0.070 0.000 2.556 251 I HA 0.134 4.304 4.170 0.000 0.000 0.284 251 I C 0.765 176.917 176.117 0.058 0.000 1.114 251 I CA 0.412 61.756 61.300 0.073 0.000 1.418 251 I CB 0.953 39.005 38.000 0.086 0.000 1.394 251 I HN 0.367 nan 8.210 nan 0.000 0.552 252 T N 1.656 116.245 114.554 0.058 0.000 2.910 252 T HA 0.375 4.725 4.350 0.000 0.000 0.287 252 T C 0.772 175.505 174.700 0.054 0.000 1.050 252 T CA -0.991 61.136 62.100 0.046 0.000 1.011 252 T CB 1.812 70.704 68.868 0.040 0.000 1.195 252 T HN 0.487 nan 8.240 nan 0.000 0.540 253 K N 0.106 120.531 120.400 0.041 0.000 2.103 253 K HA -0.160 4.160 4.320 0.000 0.000 0.207 253 K C 2.155 178.798 176.600 0.071 0.000 1.048 253 K CA 1.696 58.013 56.287 0.050 0.000 0.930 253 K CB -0.110 32.410 32.500 0.034 0.000 0.716 253 K HN 0.778 nan 8.250 nan 0.000 0.444 254 E N 0.987 121.223 120.200 0.061 0.000 2.077 254 E HA -0.213 4.137 4.350 0.000 0.000 0.193 254 E C 1.392 178.043 176.600 0.085 0.000 0.989 254 E CA 1.220 57.658 56.400 0.064 0.000 0.800 254 E CB 0.148 29.877 29.700 0.048 0.000 0.746 254 E HN 0.228 nan 8.360 nan 0.000 0.452 255 D N 0.550 121.008 120.400 0.097 0.000 2.104 255 D HA -0.182 4.458 4.640 0.000 0.000 0.194 255 D C 2.178 178.595 176.300 0.194 0.000 0.994 255 D CA 1.022 55.101 54.000 0.132 0.000 0.830 255 D CB -0.173 40.705 40.800 0.130 0.000 0.959 255 D HN 0.273 nan 8.370 nan 0.000 0.452 256 L N 0.734 122.084 121.223 0.211 0.000 2.056 256 L HA -0.117 4.223 4.340 0.000 0.000 0.207 256 L C 2.579 179.636 176.870 0.313 0.000 1.078 256 L CA 1.045 56.096 54.840 0.352 0.000 0.749 256 L CB -0.359 41.864 42.059 0.273 0.000 0.901 256 L HN -0.044 nan 8.230 nan 0.000 0.433 257 A N -0.316 122.617 122.820 0.187 0.000 2.067 257 A HA -0.141 4.179 4.320 0.000 0.000 0.219 257 A C 2.336 179.963 177.584 0.072 0.000 1.158 257 A CA 1.635 53.748 52.037 0.127 0.000 0.661 257 A CB -0.427 18.628 19.000 0.092 0.000 0.801 257 A HN 0.505 nan 8.150 nan 0.000 0.452 258 S N -2.349 113.398 115.700 0.078 0.000 2.556 258 S HA 0.150 4.620 4.470 0.000 0.000 0.216 258 S C 0.340 174.927 174.600 -0.023 0.000 0.970 258 S CA -0.524 57.691 58.200 0.026 0.000 0.912 258 S CB -0.624 62.596 63.200 0.033 0.000 0.790 258 S HN 0.419 nan 8.310 nan 0.000 0.504 259 Y N 4.944 125.207 120.300 -0.062 0.000 2.632 259 Y HA 0.284 4.834 4.550 -0.000 0.000 0.329 259 Y C -0.111 175.684 175.900 -0.174 0.000 1.174 259 Y CA -0.131 57.900 58.100 -0.114 0.000 1.469 259 Y CB 0.312 38.671 38.460 -0.168 0.000 1.242 259 Y HN 0.450 nan 8.280 nan 0.000 0.540 260 N N 5.662 123.700 118.700 -1.103 0.000 2.295 260 N HA 0.382 5.122 4.740 0.000 0.000 0.293 260 N C -1.062 174.038 175.510 -0.683 0.000 1.040 260 N CA -0.668 52.008 53.050 -0.623 0.000 0.840 260 N CB 1.406 39.699 38.487 -0.324 0.000 1.468 260 N HN 0.491 nan 8.380 nan 0.000 0.478 261 V N -0.453 119.304 119.914 -0.261 0.000 3.133 261 V HA 0.525 4.645 4.120 0.000 0.000 0.305 261 V C 0.038 176.031 176.094 -0.167 0.000 1.084 261 V CA -0.284 61.932 62.300 -0.139 0.000 1.089 261 V CB 0.273 32.015 31.823 -0.135 0.000 1.073 261 V HN 0.633 nan 8.190 nan 0.000 0.477 262 K N 2.433 122.739 120.400 -0.157 0.000 2.471 262 K HA 0.380 4.700 4.320 0.000 0.000 0.252 262 K C -1.704 174.821 176.600 -0.125 0.000 0.938 262 K CA -0.214 56.023 56.287 -0.083 0.000 0.796 262 K CB 1.934 34.429 32.500 -0.007 0.000 1.161 262 K HN 0.815 nan 8.250 nan 0.000 0.425 263 W N 3.742 125.090 121.300 0.080 0.000 2.388 263 W HA 0.235 4.895 4.660 -0.000 0.000 0.308 263 W C 0.496 177.061 176.519 0.077 0.000 1.263 263 W CA -0.390 57.013 57.345 0.097 0.000 1.286 263 W CB 0.607 30.119 29.460 0.087 0.000 1.294 263 W HN 0.246 nan 8.180 nan 0.000 0.493 264 R N 2.350 123.017 120.500 0.278 0.000 2.854 264 R HA 0.438 4.778 4.340 0.000 0.000 0.271 264 R C -0.346 176.050 176.300 0.160 0.000 0.996 264 R CA -1.420 54.783 56.100 0.171 0.000 0.961 264 R CB 1.829 32.190 30.300 0.102 0.000 1.182 264 R HN 0.280 nan 8.270 nan 0.000 0.479 265 K N 2.759 123.221 120.400 0.103 0.000 2.368 265 K HA 0.150 4.470 4.320 0.000 0.000 0.282 265 K C -2.038 174.592 176.600 0.051 0.000 1.035 265 K CA -1.300 55.033 56.287 0.076 0.000 0.973 265 K CB 0.326 32.855 32.500 0.048 0.000 0.957 265 K HN 0.293 nan 8.250 nan 0.000 0.474 266 P HA -0.015 nan 4.420 nan 0.000 0.272 266 P C -0.385 176.911 177.300 -0.005 0.000 1.240 266 P CA -0.468 62.642 63.100 0.017 0.000 0.791 266 P CB 0.641 32.360 31.700 0.032 0.000 0.978 267 V N 1.758 121.651 119.914 -0.034 0.000 2.583 267 V HA 0.251 4.371 4.120 0.000 0.000 0.287 267 V C -0.458 175.623 176.094 -0.021 0.000 1.051 267 V CA -0.194 62.083 62.300 -0.039 0.000 1.010 267 V CB 0.976 32.755 31.823 -0.073 0.000 0.988 267 V HN 0.216 nan 8.190 nan 0.000 0.478 268 V N 6.242 126.150 119.914 -0.010 0.000 2.656 268 V HA 0.933 5.053 4.120 0.000 0.000 0.307 268 V C 0.481 176.580 176.094 0.009 0.000 1.051 268 V CA 0.301 62.604 62.300 0.006 0.000 0.893 268 V CB 1.396 33.229 31.823 0.017 0.000 0.999 268 V HN 1.154 nan 8.190 nan 0.000 0.426 269 G N 2.180 110.993 108.800 0.021 0.000 2.921 269 G HA2 0.828 4.788 3.960 0.000 0.000 0.291 269 G HA3 0.828 4.788 3.960 0.000 0.000 0.291 269 G C -0.920 174.016 174.900 0.060 0.000 1.370 269 G CA -0.127 44.994 45.100 0.034 0.000 0.847 269 G HN 1.007 nan 8.290 nan 0.000 0.532 270 S N -1.730 114.020 115.700 0.084 0.000 2.569 270 S HA 0.723 5.193 4.470 0.000 0.000 0.280 270 S C -1.832 172.894 174.600 0.210 0.000 1.111 270 S CA -0.753 57.519 58.200 0.120 0.000 0.887 270 S CB 2.228 65.471 63.200 0.071 0.000 1.095 270 S HN 1.203 nan 8.310 nan 0.000 0.476 271 Y N 1.951 122.294 120.300 0.072 0.000 2.301 271 Y HA 0.445 4.995 4.550 0.000 0.000 0.325 271 Y C 0.152 176.136 175.900 0.141 0.000 1.103 271 Y CA -0.600 57.544 58.100 0.073 0.000 1.182 271 Y CB 1.069 39.560 38.460 0.051 0.000 1.139 271 Y HN 0.992 nan 8.280 nan 0.000 0.443 272 R N 3.963 124.332 120.500 -0.219 0.000 3.405 272 R HA -0.236 4.104 4.340 0.000 0.000 0.258 272 R C 0.958 177.245 176.300 -0.021 0.000 1.030 272 R CA 1.200 57.190 56.100 -0.183 0.000 0.691 272 R CB -1.860 28.246 30.300 -0.324 0.000 1.093 272 R HN 1.495 nan 8.270 nan 0.000 0.448 273 G N -1.903 106.869 108.800 -0.045 0.000 2.175 273 G HA2 -0.347 3.613 3.960 0.000 0.000 0.244 273 G HA3 -0.347 3.613 3.960 0.000 0.000 0.244 273 G C -0.181 174.556 174.900 -0.271 0.000 0.982 273 G CA 0.297 45.297 45.100 -0.167 0.000 0.641 273 G HN 0.389 nan 8.290 nan 0.000 0.527 274 Y N 0.330 120.635 120.300 0.008 0.000 2.387 274 Y HA 0.630 5.180 4.550 -0.000 0.000 0.336 274 Y C 0.623 176.545 175.900 0.038 0.000 1.067 274 Y CA -0.821 57.295 58.100 0.027 0.000 1.114 274 Y CB 1.446 39.939 38.460 0.056 0.000 1.208 274 Y HN 0.061 nan 8.280 nan 0.000 0.458 275 K N 3.831 124.327 120.400 0.160 0.000 2.227 275 K HA 0.418 4.738 4.320 0.000 0.000 0.280 275 K C -1.293 175.363 176.600 0.094 0.000 1.041 275 K CA -0.462 55.883 56.287 0.097 0.000 0.905 275 K CB 0.465 32.995 32.500 0.050 0.000 1.068 275 K HN 0.549 nan 8.250 nan 0.000 0.470 276 I N 6.220 126.835 120.570 0.075 0.000 2.321 276 I HA 0.284 4.454 4.170 0.000 0.000 0.291 276 I C -0.174 175.957 176.117 0.024 0.000 0.998 276 I CA -0.821 60.504 61.300 0.042 0.000 1.227 276 I CB 1.035 39.053 38.000 0.029 0.000 1.368 276 I HN 0.494 nan 8.210 nan 0.000 0.466 277 I N 4.909 125.489 120.570 0.017 0.000 2.382 277 I HA 0.466 4.636 4.170 0.000 0.000 0.286 277 I C 0.297 176.415 176.117 0.002 0.000 1.002 277 I CA -0.124 61.187 61.300 0.018 0.000 1.135 277 I CB 1.349 39.373 38.000 0.041 0.000 1.288 277 I HN 0.556 nan 8.210 nan 0.000 0.448 278 S N 5.514 121.204 115.700 -0.017 0.000 2.776 278 S HA 0.650 5.120 4.470 0.000 0.000 0.292 278 S C -0.853 173.701 174.600 -0.077 0.000 1.187 278 S CA -0.577 57.597 58.200 -0.043 0.000 0.834 278 S CB 1.743 64.909 63.200 -0.058 0.000 1.199 278 S HN 0.478 nan 8.310 nan 0.000 0.514 279 M N 3.029 122.547 119.600 -0.136 0.000 2.185 279 M HA 0.442 4.922 4.480 0.000 0.000 0.357 279 M C 0.049 176.193 176.300 -0.261 0.000 1.260 279 M CA 0.021 55.179 55.300 -0.238 0.000 1.124 279 M CB 0.616 32.955 32.600 -0.435 0.000 1.600 279 M HN 0.636 nan 8.290 nan 0.000 0.467 280 S N 4.929 120.496 115.700 -0.222 0.000 2.686 280 S HA 0.721 5.191 4.470 0.000 0.000 0.270 280 S C -2.639 171.831 174.600 -0.217 0.000 1.194 280 S CA -1.357 56.736 58.200 -0.177 0.000 0.990 280 S CB -0.108 63.035 63.200 -0.094 0.000 1.029 280 S HN 0.573 nan 8.310 nan 0.000 0.560 281 P HA 0.110 nan 4.420 nan 0.000 0.263 281 P C -1.906 175.366 177.300 -0.045 0.000 1.175 281 P CA -0.777 62.269 63.100 -0.090 0.000 0.761 281 P CB -0.045 31.635 31.700 -0.034 0.000 0.794 282 P HA 0.030 nan 4.420 nan 0.000 0.255 282 P C 0.058 177.350 177.300 -0.013 0.000 1.301 282 P CA 0.501 63.633 63.100 0.053 0.000 0.817 282 P CB 0.396 32.194 31.700 0.164 0.000 1.259 283 S N 0.400 115.928 115.700 -0.286 0.000 2.585 283 S HA 0.287 4.757 4.470 0.000 0.000 0.277 283 S C 1.403 175.879 174.600 -0.207 0.000 1.241 283 S CA -0.266 57.745 58.200 -0.314 0.000 1.041 283 S CB 0.671 63.473 63.200 -0.664 0.000 0.987 283 S HN 0.143 nan 8.310 nan 0.000 0.512 284 S N 3.197 118.823 115.700 -0.124 0.000 2.558 284 S HA 0.134 4.604 4.470 0.000 0.000 0.217 284 S C 1.810 176.307 174.600 -0.172 0.000 0.975 284 S CA 0.381 58.498 58.200 -0.138 0.000 0.912 284 S CB -0.412 62.811 63.200 0.038 0.000 0.776 284 S HN 0.815 nan 8.310 nan 0.000 0.526 285 G N 2.158 110.873 108.800 -0.142 0.000 2.480 285 G HA2 0.018 3.978 3.960 0.000 0.000 0.216 285 G HA3 0.018 3.978 3.960 0.000 0.000 0.216 285 G C 1.420 176.246 174.900 -0.124 0.000 1.200 285 G CA 0.638 45.676 45.100 -0.103 0.000 0.782 285 G HN 0.615 nan 8.290 nan 0.000 0.554 286 G N -0.094 108.608 108.800 -0.164 0.000 2.418 286 G HA2 -0.121 3.839 3.960 0.000 0.000 0.217 286 G HA3 -0.121 3.839 3.960 0.000 0.000 0.217 286 G C 1.860 176.673 174.900 -0.146 0.000 1.158 286 G CA 1.779 46.797 45.100 -0.136 0.000 0.771 286 G HN 0.398 nan 8.290 nan 0.000 0.545 287 T N 0.396 114.814 114.554 -0.225 0.000 2.674 287 T HA -0.097 4.253 4.350 0.000 0.000 0.265 287 T C 2.133 176.684 174.700 -0.247 0.000 1.039 287 T CA 1.363 63.301 62.100 -0.271 0.000 1.150 287 T CB -0.338 68.286 68.868 -0.407 0.000 0.864 287 T HN 0.356 nan 8.240 nan 0.000 0.427 288 H N 0.452 119.462 119.070 -0.101 0.000 2.428 288 H HA 0.125 4.681 4.556 -0.000 0.000 0.296 288 H C 2.257 177.523 175.328 -0.103 0.000 1.062 288 H CA 0.684 56.659 56.048 -0.121 0.000 1.350 288 H CB -0.621 29.002 29.762 -0.233 0.000 1.403 288 H HN 0.206 nan 8.280 nan 0.000 0.533 289 L N 0.970 122.188 121.223 -0.008 0.000 2.012 289 L HA -0.126 4.214 4.340 0.000 0.000 0.210 289 L C 2.206 179.042 176.870 -0.056 0.000 1.073 289 L CA 1.471 56.288 54.840 -0.038 0.000 0.748 289 L CB -0.740 41.286 42.059 -0.055 0.000 0.891 289 L HN 0.078 nan 8.230 nan 0.000 0.431 290 I N -0.742 119.798 120.570 -0.050 0.000 2.252 290 I HA -0.292 3.878 4.170 0.000 0.000 0.245 290 I C 2.654 178.765 176.117 -0.009 0.000 1.102 290 I CA 1.570 62.848 61.300 -0.037 0.000 1.385 290 I CB -0.386 37.597 38.000 -0.028 0.000 1.064 290 I HN 0.519 nan 8.210 nan 0.000 0.414 291 Q N 1.397 121.206 119.800 0.015 0.000 2.061 291 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 291 Q C 2.356 178.373 176.000 0.028 0.000 0.984 291 Q CA 1.968 57.803 55.803 0.054 0.000 0.846 291 Q CB -0.082 28.731 28.738 0.126 0.000 0.902 291 Q HN 0.498 nan 8.270 nan 0.000 0.421 292 I N 0.594 121.173 120.570 0.014 0.000 2.179 292 I HA -0.312 3.858 4.170 0.000 0.000 0.242 292 I C 2.301 178.396 176.117 -0.036 0.000 1.088 292 I CA 0.945 62.243 61.300 -0.003 0.000 1.357 292 I CB -0.220 37.781 38.000 0.001 0.000 1.051 292 I HN 0.265 nan 8.210 nan 0.000 0.409 293 L N 0.411 121.570 121.223 -0.106 0.000 2.083 293 L HA -0.215 4.125 4.340 0.000 0.000 0.209 293 L C 2.292 179.177 176.870 0.025 0.000 1.083 293 L CA 1.094 55.795 54.840 -0.232 0.000 0.752 293 L CB -0.702 41.059 42.059 -0.497 0.000 0.899 293 L HN 0.325 nan 8.230 nan 0.000 0.433 294 N N -0.279 118.449 118.700 0.047 0.000 2.104 294 N HA -0.152 4.588 4.740 0.000 0.000 0.190 294 N C 1.860 177.400 175.510 0.051 0.000 1.024 294 N CA 1.270 54.368 53.050 0.081 0.000 0.853 294 N CB -0.453 38.065 38.487 0.052 0.000 1.008 294 N HN 0.105 nan 8.380 nan 0.000 0.424 295 V N 1.465 121.401 119.914 0.037 0.000 2.295 295 V HA -0.194 3.926 4.120 0.000 0.000 0.246 295 V C 2.281 178.412 176.094 0.062 0.000 1.049 295 V CA 1.427 63.759 62.300 0.054 0.000 1.024 295 V CB -0.477 31.383 31.823 0.062 0.000 0.648 295 V HN 0.258 nan 8.190 nan 0.000 0.447 296 M N -0.434 119.221 119.600 0.093 0.000 2.202 296 M HA -0.228 4.252 4.480 0.000 0.000 0.262 296 M C 2.175 178.544 176.300 0.116 0.000 1.063 296 M CA 1.735 57.112 55.300 0.128 0.000 1.097 296 M CB -0.513 32.170 32.600 0.139 0.000 1.382 296 M HN 0.369 nan 8.290 nan 0.000 0.413 297 E N 0.547 120.846 120.200 0.165 0.000 2.267 297 E HA -0.188 4.162 4.350 0.000 0.000 0.197 297 E C 1.346 177.833 176.600 -0.188 0.000 0.998 297 E CA 0.817 57.227 56.400 0.018 0.000 0.830 297 E CB 0.035 29.762 29.700 0.045 0.000 0.751 297 E HN 0.540 nan 8.360 nan 0.000 0.491 298 N N -0.003 118.475 118.700 -0.371 0.000 2.512 298 N HA -0.032 4.708 4.740 0.000 0.000 0.183 298 N C -0.021 175.068 175.510 -0.702 0.000 1.073 298 N CA 0.526 53.146 53.050 -0.716 0.000 0.911 298 N CB 0.373 38.015 38.487 -1.409 0.000 0.964 298 N HN 0.039 nan 8.380 nan 0.000 0.447 299 A N 0.602 123.192 122.820 -0.382 0.000 2.320 299 A HA 0.251 4.571 4.320 0.000 0.000 0.334 299 A C -0.529 177.024 177.584 -0.052 0.000 1.147 299 A CA -0.562 51.419 52.037 -0.092 0.000 0.820 299 A CB 1.077 20.142 19.000 0.109 0.000 1.218 299 A HN -0.050 nan 8.150 nan 0.000 0.482 300 D N 2.442 122.833 120.400 -0.014 0.000 2.483 300 D HA 0.269 4.909 4.640 0.000 0.000 0.220 300 D C 0.908 177.220 176.300 0.021 0.000 1.173 300 D CA -0.098 53.895 54.000 -0.011 0.000 0.964 300 D CB -0.221 40.573 40.800 -0.009 0.000 1.046 300 D HN 0.427 nan 8.370 nan 0.000 0.517 301 L N 1.906 123.149 121.223 0.033 0.000 2.083 301 L HA -0.167 4.173 4.340 0.000 0.000 0.209 301 L C 2.499 179.398 176.870 0.049 0.000 1.083 301 L CA 1.152 56.025 54.840 0.056 0.000 0.752 301 L CB -0.648 41.462 42.059 0.085 0.000 0.899 301 L HN 0.372 nan 8.230 nan 0.000 0.433 302 S N 0.514 116.237 115.700 0.038 0.000 2.419 302 S HA -0.231 4.239 4.470 0.000 0.000 0.235 302 S C 2.174 176.794 174.600 0.034 0.000 1.019 302 S CA 0.966 59.189 58.200 0.038 0.000 0.982 302 S CB -0.403 62.812 63.200 0.025 0.000 0.789 302 S HN 0.374 nan 8.310 nan 0.000 0.490 303 A N 1.897 124.734 122.820 0.027 0.000 1.883 303 A HA 0.082 4.402 4.320 0.000 0.000 0.217 303 A C 2.350 179.951 177.584 0.028 0.000 1.186 303 A CA 1.688 53.740 52.037 0.025 0.000 0.624 303 A CB -0.755 18.259 19.000 0.023 0.000 0.822 303 A HN 0.591 nan 8.150 nan 0.000 0.444 304 L N -1.962 119.280 121.223 0.032 0.000 2.416 304 L HA 0.307 4.647 4.340 0.000 0.000 0.216 304 L C 1.328 178.218 176.870 0.033 0.000 1.098 304 L CA 0.336 55.193 54.840 0.028 0.000 0.840 304 L CB -0.567 41.507 42.059 0.024 0.000 0.981 304 L HN 0.701 nan 8.230 nan 0.000 0.462 305 G N -0.389 108.439 108.800 0.046 0.000 2.796 305 G HA2 -0.347 3.613 3.960 0.000 0.000 0.571 305 G HA3 -0.347 3.613 3.960 0.000 0.000 0.571 305 G C -0.668 174.280 174.900 0.079 0.000 1.370 305 G CA -0.325 44.820 45.100 0.074 0.000 0.856 305 G HN 0.113 nan 8.290 nan 0.000 0.538 306 Y N 1.289 121.602 120.300 0.021 0.000 2.712 306 Y HA 0.337 4.887 4.550 -0.000 0.000 0.333 306 Y C 1.660 177.572 175.900 0.019 0.000 1.225 306 Y CA 1.804 59.916 58.100 0.020 0.000 1.499 306 Y CB 0.521 38.990 38.460 0.014 0.000 1.288 306 Y HN 2.529 nan 8.280 nan 0.000 0.575 307 G N 3.202 111.430 108.800 -0.954 0.000 2.162 307 G HA2 -0.235 3.725 3.960 0.000 0.000 0.260 307 G HA3 -0.235 3.725 3.960 0.000 0.000 0.260 307 G C 0.152 174.879 174.900 -0.289 0.000 0.976 307 G CA 0.040 44.681 45.100 -0.765 0.000 0.655 307 G HN 1.349 nan 8.290 nan 0.000 0.533 308 A N 0.565 123.279 122.820 -0.177 0.000 2.450 308 A HA 0.691 5.011 4.320 0.000 0.000 0.255 308 A C 1.780 179.326 177.584 -0.062 0.000 1.096 308 A CA 1.170 53.159 52.037 -0.080 0.000 0.778 308 A CB 0.381 19.361 19.000 -0.034 0.000 1.031 308 A HN 1.699 nan 8.150 nan 0.000 0.494 309 S N 2.646 118.320 115.700 -0.043 0.000 2.400 309 S HA -0.188 4.282 4.470 0.000 0.000 0.232 309 S C 1.557 176.169 174.600 0.020 0.000 1.025 309 S CA 1.468 59.653 58.200 -0.025 0.000 0.993 309 S CB -0.246 62.933 63.200 -0.035 0.000 0.808 309 S HN 0.721 nan 8.310 nan 0.000 0.478 310 K N 1.477 121.893 120.400 0.026 0.000 2.097 310 K HA 0.034 4.354 4.320 0.000 0.000 0.205 310 K C 1.734 178.392 176.600 0.096 0.000 1.050 310 K CA 1.154 57.487 56.287 0.076 0.000 0.938 310 K CB -0.511 32.023 32.500 0.056 0.000 0.718 310 K HN 0.403 nan 8.250 nan 0.000 0.442 311 N N 1.144 119.873 118.700 0.050 0.000 2.171 311 N HA -0.033 4.707 4.740 0.000 0.000 0.184 311 N C 1.978 177.509 175.510 0.034 0.000 1.021 311 N CA 0.762 53.838 53.050 0.043 0.000 0.854 311 N CB -0.236 38.260 38.487 0.014 0.000 0.994 311 N HN 0.144 nan 8.380 nan 0.000 0.426 312 I N 0.329 120.906 120.570 0.013 0.000 2.226 312 I HA -0.291 3.879 4.170 0.000 0.000 0.245 312 I C 2.330 178.485 176.117 0.064 0.000 1.100 312 I CA 1.152 62.458 61.300 0.010 0.000 1.374 312 I CB -0.281 37.706 38.000 -0.022 0.000 1.057 312 I HN 0.186 nan 8.210 nan 0.000 0.413 313 H N 1.423 120.481 119.070 -0.019 0.000 2.319 313 H HA -0.170 4.386 4.556 -0.000 0.000 0.299 313 H C 2.083 177.410 175.328 -0.001 0.000 1.092 313 H CA 2.003 58.041 56.048 -0.016 0.000 1.302 313 H CB -0.279 29.469 29.762 -0.023 0.000 1.373 313 H HN 0.240 nan 8.280 nan 0.000 0.497 314 I N 0.177 120.680 120.570 -0.112 0.000 2.179 314 I HA -0.279 3.891 4.170 0.000 0.000 0.242 314 I C 2.797 178.883 176.117 -0.051 0.000 1.088 314 I CA 1.203 62.432 61.300 -0.119 0.000 1.357 314 I CB -0.571 37.469 38.000 0.068 0.000 1.051 314 I HN 0.424 nan 8.210 nan 0.000 0.409 315 A N 0.702 123.520 122.820 -0.003 0.000 1.877 315 A HA -0.181 4.139 4.320 0.000 0.000 0.216 315 A C 2.538 180.121 177.584 -0.001 0.000 1.186 315 A CA 2.005 54.048 52.037 0.009 0.000 0.620 315 A CB -0.958 18.052 19.000 0.017 0.000 0.822 315 A HN 0.437 nan 8.150 nan 0.000 0.443 316 A N -0.645 122.170 122.820 -0.008 0.000 1.930 316 A HA -0.119 4.201 4.320 0.000 0.000 0.217 316 A C 1.924 179.497 177.584 -0.017 0.000 1.175 316 A CA 1.684 53.721 52.037 0.000 0.000 0.627 316 A CB -0.388 18.626 19.000 0.024 0.000 0.815 316 A HN 0.440 nan 8.150 nan 0.000 0.443 317 E N 0.074 120.226 120.200 -0.080 0.000 2.106 317 E HA -0.088 4.262 4.350 0.000 0.000 0.192 317 E C 2.310 178.880 176.600 -0.051 0.000 0.984 317 E CA 1.165 57.508 56.400 -0.095 0.000 0.806 317 E CB -0.639 28.925 29.700 -0.227 0.000 0.750 317 E HN 0.573 nan 8.360 nan 0.000 0.458 318 A N 1.032 123.831 122.820 -0.036 0.000 1.877 318 A HA -0.169 4.151 4.320 0.000 0.000 0.216 318 A C 2.313 179.915 177.584 0.029 0.000 1.186 318 A CA 1.666 53.700 52.037 -0.004 0.000 0.620 318 A CB -0.526 18.482 19.000 0.014 0.000 0.822 318 A HN 0.172 nan 8.150 nan 0.000 0.443 319 M N -1.300 118.335 119.600 0.058 0.000 2.080 319 M HA -0.186 4.294 4.480 0.000 0.000 0.260 319 M C 2.415 178.829 176.300 0.192 0.000 1.068 319 M CA 2.029 57.422 55.300 0.155 0.000 1.109 319 M CB -0.365 32.319 32.600 0.139 0.000 1.342 319 M HN 0.474 nan 8.290 nan 0.000 0.405 320 R N 0.254 120.804 120.500 0.085 0.000 2.083 320 R HA -0.252 4.088 4.340 0.000 0.000 0.237 320 R C 2.254 178.600 176.300 0.076 0.000 1.137 320 R CA 2.191 58.329 56.100 0.064 0.000 0.951 320 R CB -0.251 30.060 30.300 0.019 0.000 0.851 320 R HN 0.275 nan 8.270 nan 0.000 0.434 321 Q N 0.151 119.979 119.800 0.046 0.000 2.084 321 Q HA -0.078 4.262 4.340 0.000 0.000 0.202 321 Q C 1.821 177.852 176.000 0.052 0.000 0.978 321 Q CA 2.168 57.999 55.803 0.046 0.000 0.844 321 Q CB -0.314 28.427 28.738 0.005 0.000 0.898 321 Q HN 0.441 nan 8.270 nan 0.000 0.426 322 A N -0.802 122.026 122.820 0.014 0.000 1.908 322 A HA -0.188 4.132 4.320 0.000 0.000 0.218 322 A C 1.851 179.195 177.584 -0.400 0.000 1.181 322 A CA 1.603 53.553 52.037 -0.144 0.000 0.627 322 A CB -0.966 17.930 19.000 -0.172 0.000 0.818 322 A HN 0.564 nan 8.150 nan 0.000 0.445 323 Y N -0.357 119.814 120.300 -0.216 0.000 2.314 323 Y HA 0.045 4.595 4.550 -0.000 0.000 0.293 323 Y C 2.846 178.679 175.900 -0.112 0.000 1.129 323 Y CA 0.688 58.667 58.100 -0.200 0.000 1.201 323 Y CB -0.341 38.048 38.460 -0.119 0.000 0.999 323 Y HN 0.335 nan 8.280 nan 0.000 0.541 324 A N 0.262 123.131 122.820 0.083 0.000 1.877 324 A HA -0.207 4.113 4.320 0.000 0.000 0.216 324 A C 1.859 179.478 177.584 0.059 0.000 1.186 324 A CA 2.115 54.188 52.037 0.061 0.000 0.620 324 A CB -0.719 18.322 19.000 0.068 0.000 0.822 324 A HN 0.332 nan 8.150 nan 0.000 0.443 325 D N -0.772 119.689 120.400 0.103 0.000 2.123 325 D HA -0.168 4.472 4.640 0.000 0.000 0.196 325 D C 2.038 178.468 176.300 0.217 0.000 0.992 325 D CA 1.323 55.480 54.000 0.262 0.000 0.833 325 D CB -0.403 40.604 40.800 0.345 0.000 0.954 325 D HN 0.508 nan 8.370 nan 0.000 0.455 326 R N 0.787 121.294 120.500 0.011 0.000 2.103 326 R HA -0.160 4.180 4.340 0.000 0.000 0.242 326 R C 2.146 178.486 176.300 0.067 0.000 1.142 326 R CA 1.832 57.977 56.100 0.075 0.000 0.960 326 R CB -0.154 30.036 30.300 -0.182 0.000 0.858 326 R HN 0.244 nan 8.270 nan 0.000 0.439 327 S N -1.028 114.682 115.700 0.016 0.000 2.474 327 S HA -0.042 4.428 4.470 0.000 0.000 0.235 327 S C 1.706 176.268 174.600 -0.063 0.000 0.997 327 S CA 1.135 59.332 58.200 -0.005 0.000 0.949 327 S CB 0.312 63.511 63.200 -0.002 0.000 0.766 327 S HN 0.188 nan 8.310 nan 0.000 0.517 328 V N -0.815 119.007 119.914 -0.153 0.000 3.013 328 V HA 0.242 4.362 4.120 0.000 0.000 0.238 328 V C 1.439 177.325 176.094 -0.348 0.000 1.161 328 V CA 0.521 62.613 62.300 -0.347 0.000 1.170 328 V CB -0.462 30.971 31.823 -0.650 0.000 0.917 328 V HN 0.470 nan 8.190 nan 0.000 0.478 329 Y N -1.550 118.776 120.300 0.043 0.000 2.478 329 Y HA 0.386 4.936 4.550 0.000 0.000 0.261 329 Y C 1.070 176.989 175.900 0.032 0.000 1.127 329 Y CA -0.089 58.030 58.100 0.032 0.000 1.288 329 Y CB 0.283 38.759 38.460 0.027 0.000 1.084 329 Y HN 0.094 nan 8.280 nan 0.000 0.530 330 M N 0.357 120.052 119.600 0.157 0.000 2.238 330 M HA 0.569 5.049 4.480 0.000 0.000 0.350 330 M C 0.354 176.697 176.300 0.073 0.000 1.138 330 M CA -0.031 55.337 55.300 0.113 0.000 1.040 330 M CB 1.123 33.804 32.600 0.135 0.000 1.639 330 M HN 0.315 nan 8.290 nan 0.000 0.451 331 G N 1.636 110.473 108.800 0.062 0.000 2.489 331 G HA2 0.167 4.127 3.960 0.000 0.000 0.305 331 G HA3 0.167 4.127 3.960 0.000 0.000 0.305 331 G C -1.751 173.189 174.900 0.067 0.000 1.311 331 G CA -0.617 44.517 45.100 0.057 0.000 0.813 331 G HN 0.485 nan 8.290 nan 0.000 0.480 332 D N 0.751 121.201 120.400 0.083 0.000 2.363 332 D HA 0.399 5.039 4.640 0.000 0.000 0.263 332 D C 1.501 177.908 176.300 0.177 0.000 1.258 332 D CA 0.517 54.598 54.000 0.135 0.000 0.907 332 D CB 1.260 42.153 40.800 0.156 0.000 1.107 332 D HN 0.615 nan 8.370 nan 0.000 0.495 333 A N 4.189 127.079 122.820 0.116 0.000 2.178 333 A HA -0.153 4.167 4.320 0.000 0.000 0.218 333 A C 1.546 179.177 177.584 0.079 0.000 1.157 333 A CA 0.784 52.872 52.037 0.084 0.000 0.689 333 A CB -0.008 19.015 19.000 0.039 0.000 0.787 333 A HN 0.524 nan 8.150 nan 0.000 0.465 334 D N -1.524 118.949 120.400 0.122 0.000 2.312 334 D HA 0.003 4.643 4.640 0.000 0.000 0.211 334 D C 0.815 176.996 176.300 -0.198 0.000 0.964 334 D CA 0.935 54.926 54.000 -0.015 0.000 0.877 334 D CB -0.104 40.691 40.800 -0.008 0.000 0.924 334 D HN 0.570 nan 8.370 nan 0.000 0.515 335 F N -0.553 119.405 119.950 0.013 0.000 2.667 335 F HA 0.106 4.633 4.527 -0.000 0.000 0.288 335 F C 0.800 176.610 175.800 0.016 0.000 1.086 335 F CA -0.228 57.781 58.000 0.014 0.000 1.297 335 F CB 0.697 39.708 39.000 0.018 0.000 1.059 335 F HN -0.261 nan 8.300 nan 0.000 0.624 336 V N -2.634 117.398 119.914 0.197 0.000 3.040 336 V HA 0.625 4.745 4.120 0.000 0.000 0.312 336 V C -0.169 175.973 176.094 0.080 0.000 1.115 336 V CA -1.076 61.297 62.300 0.121 0.000 0.998 336 V CB 1.505 33.397 31.823 0.116 0.000 1.042 336 V HN -0.087 nan 8.190 nan 0.000 0.433 337 S N 1.879 117.618 115.700 0.065 0.000 2.448 337 S HA 0.547 5.017 4.470 0.000 0.000 0.279 337 S C -0.234 174.403 174.600 0.061 0.000 1.195 337 S CA -0.328 57.901 58.200 0.048 0.000 1.051 337 S CB 0.679 63.903 63.200 0.040 0.000 0.948 337 S HN 0.747 nan 8.310 nan 0.000 0.493 338 V N 6.833 126.771 119.914 0.039 0.000 2.357 338 V HA 0.326 4.446 4.120 0.000 0.000 0.284 338 V C -1.851 174.231 176.094 -0.020 0.000 1.018 338 V CA -1.720 60.600 62.300 0.034 0.000 0.841 338 V CB 1.440 33.276 31.823 0.022 0.000 0.991 338 V HN 0.660 nan 8.190 nan 0.000 0.437 339 P HA 0.149 nan 4.420 nan 0.000 0.218 339 P C 1.054 178.267 177.300 -0.145 0.000 1.793 339 P CA 0.001 63.018 63.100 -0.137 0.000 0.941 339 P CB 0.682 32.222 31.700 -0.267 0.000 1.919 340 V N 0.688 120.541 119.914 -0.101 0.000 2.282 340 V HA -0.252 3.868 4.120 0.000 0.000 0.249 340 V C 2.056 178.093 176.094 -0.094 0.000 1.057 340 V CA 2.159 64.397 62.300 -0.103 0.000 1.032 340 V CB -0.748 31.024 31.823 -0.085 0.000 0.645 340 V HN 0.267 nan 8.190 nan 0.000 0.447 341 D N -0.226 120.126 120.400 -0.081 0.000 2.144 341 D HA -0.136 4.504 4.640 0.000 0.000 0.199 341 D C 2.254 178.508 176.300 -0.077 0.000 0.984 341 D CA 1.135 55.097 54.000 -0.064 0.000 0.834 341 D CB -0.174 40.596 40.800 -0.051 0.000 0.955 341 D HN 0.458 nan 8.370 nan 0.000 0.465 342 K N 0.124 120.446 120.400 -0.130 0.000 2.057 342 K HA 0.017 4.337 4.320 0.000 0.000 0.206 342 K C 2.251 178.732 176.600 -0.199 0.000 1.050 342 K CA 0.451 56.623 56.287 -0.192 0.000 0.935 342 K CB -0.029 32.295 32.500 -0.293 0.000 0.715 342 K HN 0.106 nan 8.250 nan 0.000 0.439 343 L N 1.035 122.156 121.223 -0.170 0.000 2.201 343 L HA -0.076 4.264 4.340 0.000 0.000 0.212 343 L C 2.134 179.064 176.870 0.101 0.000 1.105 343 L CA 0.842 55.658 54.840 -0.040 0.000 0.775 343 L CB -0.285 41.738 42.059 -0.058 0.000 0.913 343 L HN 0.281 nan 8.230 nan 0.000 0.440 344 I N -4.192 116.394 120.570 0.026 0.000 3.883 344 I HA 0.132 4.302 4.170 0.000 0.000 0.326 344 I C 0.773 176.923 176.117 0.055 0.000 1.283 344 I CA -0.304 61.019 61.300 0.038 0.000 1.161 344 I CB -0.230 37.767 38.000 -0.006 0.000 1.012 344 I HN 0.064 nan 8.210 nan 0.000 0.421 345 N N 3.134 121.876 118.700 0.069 0.000 2.468 345 N HA 0.007 4.747 4.740 0.000 0.000 0.265 345 N C 0.661 176.231 175.510 0.100 0.000 1.199 345 N CA 0.503 53.594 53.050 0.069 0.000 0.928 345 N CB 1.036 39.555 38.487 0.053 0.000 1.059 345 N HN 0.298 nan 8.380 nan 0.000 0.467 346 K N 2.641 123.079 120.400 0.063 0.000 2.209 346 K HA -0.092 4.228 4.320 0.000 0.000 0.204 346 K C 1.569 178.201 176.600 0.055 0.000 1.048 346 K CA 1.248 57.565 56.287 0.050 0.000 0.940 346 K CB 0.032 32.549 32.500 0.028 0.000 0.729 346 K HN 0.630 nan 8.250 nan 0.000 0.451 347 A N 0.729 123.590 122.820 0.070 0.000 1.898 347 A HA -0.202 4.118 4.320 0.000 0.000 0.216 347 A C 2.010 179.666 177.584 0.120 0.000 1.181 347 A CA 1.164 53.246 52.037 0.075 0.000 0.620 347 A CB -0.655 18.385 19.000 0.066 0.000 0.819 347 A HN 0.386 nan 8.150 nan 0.000 0.442 348 Y N 0.829 121.135 120.300 0.009 0.000 2.145 348 Y HA -0.108 4.442 4.550 0.000 0.000 0.286 348 Y C 2.637 178.556 175.900 0.033 0.000 1.145 348 Y CA 1.064 59.171 58.100 0.013 0.000 1.148 348 Y CB -0.753 37.703 38.460 -0.006 0.000 0.981 348 Y HN 0.299 nan 8.280 nan 0.000 0.507 349 A N 0.152 122.936 122.820 -0.060 0.000 1.933 349 A HA -0.218 4.102 4.320 0.000 0.000 0.218 349 A C 2.198 179.758 177.584 -0.040 0.000 1.175 349 A CA 2.021 53.990 52.037 -0.112 0.000 0.628 349 A CB -0.700 18.291 19.000 -0.015 0.000 0.814 349 A HN 0.400 nan 8.150 nan 0.000 0.444 350 K N 0.418 120.821 120.400 0.006 0.000 2.097 350 K HA -0.099 4.221 4.320 0.000 0.000 0.206 350 K C 1.844 178.491 176.600 0.079 0.000 1.049 350 K CA 1.954 58.276 56.287 0.059 0.000 0.933 350 K CB -0.299 32.225 32.500 0.040 0.000 0.717 350 K HN 0.483 nan 8.250 nan 0.000 0.442 351 K N 0.044 120.454 120.400 0.017 0.000 2.057 351 K HA -0.079 4.241 4.320 0.000 0.000 0.207 351 K C 2.123 178.695 176.600 -0.046 0.000 1.049 351 K CA 1.786 58.075 56.287 0.004 0.000 0.931 351 K CB -0.263 32.255 32.500 0.031 0.000 0.714 351 K HN 0.164 nan 8.250 nan 0.000 0.440 352 I N 0.236 120.719 120.570 -0.145 0.000 2.142 352 I HA -0.291 3.879 4.170 0.000 0.000 0.240 352 I C 2.254 178.343 176.117 -0.047 0.000 1.078 352 I CA 1.193 62.406 61.300 -0.145 0.000 1.343 352 I CB -0.326 37.532 38.000 -0.236 0.000 1.046 352 I HN 0.065 nan 8.210 nan 0.000 0.405 353 F N 2.220 122.104 119.950 -0.110 0.000 2.120 353 F HA -0.297 4.230 4.527 0.000 0.000 0.300 353 F C 2.058 177.825 175.800 -0.056 0.000 1.095 353 F CA 1.900 59.854 58.000 -0.076 0.000 1.249 353 F CB -0.355 38.613 39.000 -0.053 0.000 0.995 353 F HN 0.106 nan 8.300 nan 0.000 0.480 354 D N -0.643 119.747 120.400 -0.016 0.000 2.310 354 D HA -0.118 4.522 4.640 0.000 0.000 0.212 354 D C 2.359 178.575 176.300 -0.140 0.000 0.965 354 D CA 1.636 55.591 54.000 -0.076 0.000 0.879 354 D CB -0.594 40.229 40.800 0.038 0.000 0.921 354 D HN 0.463 nan 8.370 nan 0.000 0.510 355 T N -1.765 112.710 114.554 -0.133 0.000 3.088 355 T HA 0.063 4.413 4.350 0.000 0.000 0.259 355 T C 1.086 175.696 174.700 -0.150 0.000 1.122 355 T CA -0.135 61.900 62.100 -0.110 0.000 1.095 355 T CB -0.195 68.631 68.868 -0.070 0.000 0.930 355 T HN 0.016 nan 8.240 nan 0.000 0.508 356 I N 2.971 123.382 120.570 -0.265 0.000 2.436 356 I HA 0.187 4.357 4.170 0.000 0.000 0.289 356 I C 0.053 176.051 176.117 -0.199 0.000 1.083 356 I CA -0.633 60.499 61.300 -0.280 0.000 1.372 356 I CB 0.614 38.341 38.000 -0.454 0.000 1.408 356 I HN 0.133 nan 8.210 nan 0.000 0.516 357 Q N 8.121 127.897 119.800 -0.041 0.000 2.288 357 Q HA 0.222 4.562 4.340 0.000 0.000 0.254 357 Q C -1.555 174.505 176.000 0.100 0.000 0.932 357 Q CA -2.057 53.753 55.803 0.012 0.000 0.902 357 Q CB 0.785 29.536 28.738 0.021 0.000 1.203 357 Q HN 0.330 nan 8.270 nan 0.000 0.415 358 P HA -0.204 nan 4.420 nan 0.000 0.217 358 P C -0.120 177.181 177.300 0.002 0.000 1.158 358 P CA 1.821 64.943 63.100 0.036 0.000 0.887 358 P CB 0.313 32.013 31.700 0.001 0.000 0.792 359 D N -4.511 115.848 120.400 -0.069 0.000 2.785 359 D HA 0.204 4.844 4.640 0.000 0.000 0.324 359 D C -0.309 175.877 176.300 -0.190 0.000 1.523 359 D CA -0.321 53.568 54.000 -0.184 0.000 0.789 359 D CB -0.379 40.354 40.800 -0.113 0.000 1.171 359 D HN -0.099 nan 8.370 nan 0.000 0.447 360 T N -0.441 114.023 114.554 -0.151 0.000 2.894 360 T HA 0.551 4.901 4.350 0.000 0.000 0.309 360 T C -0.838 173.874 174.700 0.021 0.000 1.208 360 T CA -0.576 61.471 62.100 -0.089 0.000 1.016 360 T CB 1.626 70.469 68.868 -0.041 0.000 1.192 360 T HN 0.154 nan 8.240 nan 0.000 0.491 361 V N 1.346 121.280 119.914 0.035 0.000 2.997 361 V HA 0.775 4.895 4.120 0.000 0.000 0.311 361 V C 0.145 176.272 176.094 0.055 0.000 1.066 361 V CA -0.483 61.885 62.300 0.113 0.000 1.039 361 V CB 1.280 33.145 31.823 0.070 0.000 1.081 361 V HN 0.886 nan 8.190 nan 0.000 0.467 362 T N 4.175 118.755 114.554 0.043 0.000 2.738 362 T HA 0.438 4.788 4.350 0.000 0.000 0.298 362 T C -2.494 172.214 174.700 0.014 0.000 0.962 362 T CA -0.694 61.415 62.100 0.016 0.000 0.972 362 T CB 0.869 69.739 68.868 0.003 0.000 0.928 362 T HN 0.708 nan 8.240 nan 0.000 0.474 363 P HA 0.127 nan 4.420 nan 0.000 0.267 363 P C 0.684 177.987 177.300 0.005 0.000 1.200 363 P CA 0.010 63.112 63.100 0.004 0.000 0.772 363 P CB 0.518 32.218 31.700 0.001 0.000 0.855 364 S N 1.224 116.925 115.700 0.001 0.000 2.400 364 S HA -0.162 4.308 4.470 0.000 0.000 0.232 364 S C 1.879 176.482 174.600 0.005 0.000 1.025 364 S CA 1.791 59.993 58.200 0.003 0.000 0.993 364 S CB -0.841 62.356 63.200 -0.005 0.000 0.808 364 S HN 0.706 nan 8.310 nan 0.000 0.478 365 S N 1.010 116.711 115.700 0.002 0.000 2.442 365 S HA -0.075 4.395 4.470 0.000 0.000 0.236 365 S C 1.472 176.075 174.600 0.006 0.000 1.007 365 S CA 0.706 58.907 58.200 0.003 0.000 0.965 365 S CB -0.213 62.987 63.200 -0.000 0.000 0.773 365 S HN 0.371 nan 8.310 nan 0.000 0.504 366 Q N 0.191 119.995 119.800 0.008 0.000 2.282 366 Q HA 0.389 4.729 4.340 0.000 0.000 0.206 366 Q C 0.114 176.124 176.000 0.017 0.000 0.878 366 Q CA -0.109 55.700 55.803 0.011 0.000 0.944 366 Q CB 0.196 28.939 28.738 0.008 0.000 1.100 366 Q HN 0.503 nan 8.270 nan 0.000 0.509 367 I N 1.947 122.529 120.570 0.020 0.000 2.588 367 I HA 0.046 4.216 4.170 0.000 0.000 0.283 367 I C 0.397 176.538 176.117 0.039 0.000 1.119 367 I CA 0.220 61.538 61.300 0.030 0.000 1.419 367 I CB 0.399 38.419 38.000 0.032 0.000 1.394 367 I HN -0.209 nan 8.210 nan 0.000 0.562 368 K N 7.391 127.824 120.400 0.056 0.000 2.339 368 K HA 0.391 4.711 4.320 0.000 0.000 0.264 368 K C -2.442 174.224 176.600 0.110 0.000 0.986 368 K CA -1.649 54.679 56.287 0.068 0.000 0.866 368 K CB 1.416 33.958 32.500 0.069 0.000 1.103 368 K HN 0.244 nan 8.250 nan 0.000 0.441 369 P HA -0.086 nan 4.420 nan 0.000 0.262 369 P C 0.731 178.219 177.300 0.314 0.000 1.182 369 P CA 0.986 64.193 63.100 0.179 0.000 0.761 369 P CB 0.589 32.307 31.700 0.030 0.000 0.795 370 G N 3.613 112.666 108.800 0.422 0.000 2.212 370 G HA2 -0.402 3.558 3.960 0.000 0.000 0.266 370 G HA3 -0.402 3.558 3.960 0.000 0.000 0.266 370 G C 0.844 175.908 174.900 0.274 0.000 0.978 370 G CA 0.433 45.710 45.100 0.296 0.000 0.632 370 G HN 0.557 nan 8.290 nan 0.000 0.537 371 M N -2.023 117.726 119.600 0.250 0.000 2.813 371 M HA -0.238 4.242 4.480 0.000 0.000 0.158 371 M C 1.214 177.597 176.300 0.137 0.000 0.678 371 M CA 1.874 57.283 55.300 0.183 0.000 0.585 371 M CB -1.796 30.928 32.600 0.206 0.000 2.137 371 M HN 2.421 nan 8.290 nan 0.000 0.323 372 G N 1.619 110.495 108.800 0.128 0.000 2.721 372 G HA2 -0.065 3.895 3.960 0.000 0.000 0.462 372 G HA3 -0.065 3.895 3.960 0.000 0.000 0.462 372 G C -0.910 174.026 174.900 0.059 0.000 1.062 372 G CA 0.106 45.257 45.100 0.085 0.000 1.233 372 G HN 0.517 nan 8.290 nan 0.000 0.545 373 Q N 0.000 119.804 119.800 0.007 0.000 2.315 373 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 373 Q CA 0.000 55.734 55.803 -0.115 0.000 1.022 373 Q CB 0.000 28.558 28.738 -0.300 0.000 1.108 373 Q HN 0.000 nan 8.270 nan 0.000 0.481