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 3mjo_1_A DATA FIRST_RESID 2 DATA SEQUENCE SNEYDEYIAN HTDPVKAINW NVIPDEKDLE VWDRLTGNFW LPEKIPVSND DATA SEQUENCE IQSWNKMTPQ EQLATMRVFT GLTLLDTIQG TVGAISLLPD AETMHEEAVY DATA SEQUENCE TNIAFMESVH AKSYSNIFMT LASTPQINEA FRWSEENENL QRKAKIIMSY DATA SEQUENCE YNGDDPLKKK VASTLLESFL FYSGFYLPMY LSSRAKLTNT ADIIRLIIRD DATA SEQUENCE ESVHGYYIGY KYQQGVKKLS EAEQEEYKAY TFDLMYDLYE NEIEYTEDIY DATA SEQUENCE DDLGWTEDVK RFLRYNANKA LNNLGYEGLF PTDETKVSPA ILSSLS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.507 174.600 -0.155 0.000 1.055 2 S CA 0.000 58.229 58.200 0.049 0.000 1.107 2 S CB 0.000 63.240 63.200 0.067 0.000 0.593 3 N N 1.549 120.044 118.700 -0.340 0.000 2.517 3 N HA 0.126 4.863 4.740 -0.006 0.000 0.202 3 N C 1.290 176.488 175.510 -0.521 0.000 1.042 3 N CA 0.196 53.063 53.050 -0.305 0.000 0.952 3 N CB 0.168 38.552 38.487 -0.173 0.000 1.211 3 N HN 0.181 nan 8.380 nan 0.000 0.458 4 E N 0.417 120.245 120.200 -0.620 0.000 2.271 4 E HA -0.229 4.118 4.350 -0.006 0.000 0.209 4 E C -0.188 176.224 176.600 -0.313 0.000 1.046 4 E CA 1.513 57.646 56.400 -0.445 0.000 0.840 4 E CB -0.097 29.386 29.700 -0.362 0.000 0.738 4 E HN 0.567 nan 8.360 nan 0.000 0.470 5 Y N -1.969 118.352 120.300 0.034 0.000 2.557 5 Y HA 0.408 4.954 4.550 -0.006 0.000 0.352 5 Y C 0.339 176.311 175.900 0.119 0.000 0.918 5 Y CA -1.003 57.146 58.100 0.082 0.000 1.232 5 Y CB 0.028 38.504 38.460 0.027 0.000 1.235 5 Y HN -0.214 nan 8.280 nan 0.000 0.596 6 D N 0.630 121.143 120.400 0.190 0.000 2.423 6 D HA -0.083 4.553 4.640 -0.006 0.000 0.212 6 D C 1.593 177.978 176.300 0.142 0.000 1.060 6 D CA 0.513 54.615 54.000 0.171 0.000 0.872 6 D CB 0.584 41.440 40.800 0.094 0.000 1.012 6 D HN 0.706 nan 8.370 nan 0.000 0.503 7 E N 0.099 120.380 120.200 0.135 0.000 2.072 7 E HA -0.197 4.150 4.350 -0.006 0.000 0.190 7 E C 1.991 178.688 176.600 0.162 0.000 0.982 7 E CA 0.538 57.007 56.400 0.115 0.000 0.803 7 E CB -0.106 29.649 29.700 0.093 0.000 0.755 7 E HN 0.180 nan 8.360 nan 0.000 0.453 8 Y N 1.457 121.842 120.300 0.141 0.000 2.114 8 Y HA -0.254 4.293 4.550 -0.005 0.000 0.282 8 Y C 1.931 177.985 175.900 0.257 0.000 1.165 8 Y CA 2.161 60.382 58.100 0.202 0.000 1.148 8 Y CB -0.176 38.364 38.460 0.133 0.000 0.972 8 Y HN 0.078 nan 8.280 nan 0.000 0.504 9 I N -0.156 120.534 120.570 0.200 0.000 2.315 9 I HA -0.292 3.874 4.170 -0.006 0.000 0.248 9 I C 2.557 178.679 176.117 0.008 0.000 1.117 9 I CA 1.200 62.555 61.300 0.092 0.000 1.404 9 I CB -0.828 37.261 38.000 0.149 0.000 1.071 9 I HN 0.357 nan 8.210 nan 0.000 0.419 10 A N 0.631 123.460 122.820 0.016 0.000 2.067 10 A HA -0.176 4.141 4.320 -0.006 0.000 0.219 10 A C 1.892 179.419 177.584 -0.094 0.000 1.158 10 A CA 1.615 53.637 52.037 -0.024 0.000 0.661 10 A CB -0.827 18.172 19.000 -0.002 0.000 0.801 10 A HN 0.475 nan 8.150 nan 0.000 0.452 11 N N -1.420 117.197 118.700 -0.138 0.000 2.463 11 N HA -0.004 4.732 4.740 -0.006 0.000 0.181 11 N C -0.409 174.672 175.510 -0.715 0.000 1.078 11 N CA 0.386 53.238 53.050 -0.331 0.000 0.902 11 N CB 0.065 38.382 38.487 -0.283 0.000 0.970 11 N HN 0.602 nan 8.380 nan 0.000 0.451 12 H N -1.757 117.130 119.070 -0.305 0.000 2.379 12 H HA 0.138 4.692 4.556 -0.004 0.000 0.229 12 H C 0.606 175.834 175.328 -0.166 0.000 1.423 12 H CA -0.341 55.524 56.048 -0.305 0.000 1.375 12 H CB 0.409 29.812 29.762 -0.599 0.000 1.592 12 H HN 0.086 nan 8.280 nan 0.000 0.507 13 T N -3.166 111.342 114.554 -0.076 0.000 3.043 13 T HA -0.020 4.327 4.350 -0.006 0.000 0.263 13 T C 0.804 175.494 174.700 -0.018 0.000 1.094 13 T CA -0.086 61.993 62.100 -0.035 0.000 1.127 13 T CB 0.189 69.032 68.868 -0.043 0.000 0.905 13 T HN 0.175 nan 8.240 nan 0.000 0.490 14 D N 3.615 124.002 120.400 -0.022 0.000 2.400 14 D HA 0.263 4.899 4.640 -0.006 0.000 0.238 14 D C -2.179 174.123 176.300 0.004 0.000 1.157 14 D CA -1.365 52.628 54.000 -0.011 0.000 0.889 14 D CB 0.443 41.235 40.800 -0.014 0.000 1.199 14 D HN 0.234 nan 8.370 nan 0.000 0.436 15 P HA 0.020 nan 4.420 nan 0.000 0.269 15 P C -0.520 176.784 177.300 0.007 0.000 1.209 15 P CA -0.305 62.797 63.100 0.004 0.000 0.776 15 P CB 0.404 32.101 31.700 -0.004 0.000 0.876 16 V N 3.528 123.449 119.914 0.011 0.000 2.572 16 V HA 0.086 4.202 4.120 -0.006 0.000 0.291 16 V C 0.849 176.937 176.094 -0.009 0.000 1.039 16 V CA 0.180 62.485 62.300 0.007 0.000 1.055 16 V CB -0.204 31.625 31.823 0.011 0.000 0.969 16 V HN 0.450 nan 8.190 nan 0.000 0.482 17 K N 3.077 123.465 120.400 -0.021 0.000 2.156 17 K HA 0.769 5.086 4.320 -0.006 0.000 0.254 17 K C -0.219 176.354 176.600 -0.046 0.000 0.950 17 K CA -0.513 55.752 56.287 -0.036 0.000 0.849 17 K CB 2.022 34.490 32.500 -0.053 0.000 1.100 17 K HN 0.787 nan 8.250 nan 0.000 0.434 18 A N 2.856 125.648 122.820 -0.046 0.000 2.309 18 A HA 0.337 4.654 4.320 -0.006 0.000 0.298 18 A C -0.203 177.329 177.584 -0.086 0.000 1.165 18 A CA -0.670 51.338 52.037 -0.049 0.000 0.821 18 A CB 0.235 19.220 19.000 -0.025 0.000 1.102 18 A HN 0.878 nan 8.150 nan 0.000 0.500 19 I N 1.986 122.488 120.570 -0.113 0.000 2.588 19 I HA 0.093 4.259 4.170 -0.006 0.000 0.283 19 I C -0.176 175.858 176.117 -0.139 0.000 1.119 19 I CA -0.006 61.154 61.300 -0.234 0.000 1.419 19 I CB 0.441 38.246 38.000 -0.324 0.000 1.394 19 I HN 0.689 nan 8.210 nan 0.000 0.562 20 N N 6.911 125.501 118.700 -0.184 0.000 2.524 20 N HA 0.187 4.924 4.740 -0.006 0.000 0.261 20 N C -0.618 174.929 175.510 0.062 0.000 0.998 20 N CA -0.543 52.500 53.050 -0.012 0.000 0.915 20 N CB 0.640 39.125 38.487 -0.003 0.000 1.187 20 N HN 0.597 nan 8.380 nan 0.000 0.507 21 W N 1.999 123.338 121.300 0.064 0.000 3.180 21 W HA 0.215 4.873 4.660 -0.004 0.000 0.254 21 W C 1.590 178.097 176.519 -0.021 0.000 1.318 21 W CA -0.336 57.034 57.345 0.041 0.000 1.608 21 W CB -0.022 29.411 29.460 -0.046 0.000 1.124 21 W HN 0.567 nan 8.180 nan 0.000 0.694 22 N N 0.033 118.831 118.700 0.163 0.000 2.494 22 N HA -0.044 4.692 4.740 -0.006 0.000 0.182 22 N C -0.430 175.103 175.510 0.039 0.000 1.076 22 N CA 0.676 53.777 53.050 0.085 0.000 0.908 22 N CB 0.229 38.754 38.487 0.062 0.000 0.967 22 N HN -0.210 nan 8.380 nan 0.000 0.449 23 V N 1.980 121.908 119.914 0.023 0.000 2.443 23 V HA 0.378 4.494 4.120 -0.006 0.000 0.293 23 V C -0.807 175.232 176.094 -0.092 0.000 1.021 23 V CA -0.741 61.550 62.300 -0.014 0.000 0.848 23 V CB 1.866 33.692 31.823 0.006 0.000 0.998 23 V HN -0.035 nan 8.190 nan 0.000 0.424 24 I N 6.805 127.285 120.570 -0.151 0.000 2.464 24 I HA 0.334 4.501 4.170 -0.006 0.000 0.277 24 I C -1.449 174.584 176.117 -0.141 0.000 1.040 24 I CA -1.765 59.346 61.300 -0.314 0.000 1.153 24 I CB 1.448 39.283 38.000 -0.274 0.000 1.274 24 I HN 0.442 nan 8.210 nan 0.000 0.469 25 P HA -0.077 nan 4.420 nan 0.000 0.218 25 P C 0.171 177.471 177.300 0.001 0.000 1.149 25 P CA 1.276 64.366 63.100 -0.017 0.000 0.817 25 P CB 0.367 32.075 31.700 0.013 0.000 0.785 26 D N -0.740 119.660 120.400 0.000 0.000 2.473 26 D HA 0.002 4.639 4.640 -0.006 0.000 0.253 26 D C 0.960 177.284 176.300 0.039 0.000 1.233 26 D CA -0.317 53.717 54.000 0.058 0.000 0.908 26 D CB 1.018 41.897 40.800 0.131 0.000 1.170 26 D HN 0.139 nan 8.370 nan 0.000 0.558 27 E N 3.185 123.406 120.200 0.034 0.000 2.267 27 E HA -0.243 4.104 4.350 -0.006 0.000 0.197 27 E C 1.201 177.837 176.600 0.060 0.000 0.998 27 E CA 0.751 57.169 56.400 0.031 0.000 0.830 27 E CB 0.117 29.835 29.700 0.030 0.000 0.751 27 E HN 0.349 nan 8.360 nan 0.000 0.491 28 K N 0.983 121.423 120.400 0.067 0.000 2.147 28 K HA -0.166 4.151 4.320 -0.006 0.000 0.205 28 K C 1.497 178.193 176.600 0.160 0.000 1.049 28 K CA 1.698 58.027 56.287 0.069 0.000 0.936 28 K CB 0.081 32.520 32.500 -0.103 0.000 0.722 28 K HN 0.060 nan 8.250 nan 0.000 0.446 29 D N 0.875 121.395 120.400 0.201 0.000 2.117 29 D HA -0.183 4.453 4.640 -0.006 0.000 0.197 29 D C 1.841 178.272 176.300 0.218 0.000 0.987 29 D CA 0.895 55.025 54.000 0.217 0.000 0.829 29 D CB -0.149 40.759 40.800 0.181 0.000 0.961 29 D HN 0.185 nan 8.370 nan 0.000 0.460 30 L N 1.335 122.679 121.223 0.201 0.000 2.072 30 L HA -0.087 4.250 4.340 -0.006 0.000 0.205 30 L C 1.924 178.937 176.870 0.238 0.000 1.079 30 L CA 1.605 56.624 54.840 0.299 0.000 0.752 30 L CB -0.463 41.719 42.059 0.207 0.000 0.906 30 L HN -0.066 nan 8.230 nan 0.000 0.436 31 E N -1.029 119.259 120.200 0.146 0.000 2.085 31 E HA -0.203 4.144 4.350 -0.006 0.000 0.194 31 E C 2.137 178.796 176.600 0.098 0.000 0.994 31 E CA 1.598 58.062 56.400 0.108 0.000 0.801 31 E CB -0.224 29.523 29.700 0.079 0.000 0.743 31 E HN 0.392 nan 8.360 nan 0.000 0.453 32 V N 1.177 121.131 119.914 0.067 0.000 2.379 32 V HA -0.200 3.916 4.120 -0.006 0.000 0.245 32 V C 1.947 178.060 176.094 0.032 0.000 1.044 32 V CA 1.317 63.602 62.300 -0.025 0.000 1.036 32 V CB -0.641 30.982 31.823 -0.333 0.000 0.664 32 V HN 0.533 nan 8.190 nan 0.000 0.453 33 W N 1.594 122.871 121.300 -0.038 0.000 2.317 33 W HA -0.257 4.400 4.660 -0.006 0.000 0.318 33 W C 2.070 178.592 176.519 0.005 0.000 1.227 33 W CA 2.428 59.787 57.345 0.024 0.000 1.269 33 W CB -0.423 29.119 29.460 0.137 0.000 1.155 33 W HN 0.337 nan 8.180 nan 0.000 0.484 34 D N -0.030 120.468 120.400 0.163 0.000 2.117 34 D HA -0.207 4.429 4.640 -0.006 0.000 0.197 34 D C 2.087 178.359 176.300 -0.047 0.000 0.987 34 D CA 2.006 56.029 54.000 0.037 0.000 0.829 34 D CB -0.464 40.400 40.800 0.105 0.000 0.961 34 D HN 0.088 nan 8.370 nan 0.000 0.460 35 R N 0.687 121.182 120.500 -0.009 0.000 2.080 35 R HA -0.045 4.291 4.340 -0.006 0.000 0.236 35 R C 2.383 178.667 176.300 -0.027 0.000 1.137 35 R CA 1.103 57.198 56.100 -0.008 0.000 0.943 35 R CB -0.756 29.554 30.300 0.017 0.000 0.846 35 R HN 0.169 nan 8.270 nan 0.000 0.431 36 L N -0.002 121.190 121.223 -0.052 0.000 2.046 36 L HA -0.134 4.203 4.340 -0.006 0.000 0.208 36 L C 2.449 179.265 176.870 -0.089 0.000 1.077 36 L CA 1.913 56.735 54.840 -0.030 0.000 0.747 36 L CB -0.856 41.192 42.059 -0.018 0.000 0.896 36 L HN 0.499 nan 8.230 nan 0.000 0.432 37 T N -3.565 110.816 114.554 -0.289 0.000 2.904 37 T HA -0.051 4.296 4.350 -0.006 0.000 0.267 37 T C 1.902 176.539 174.700 -0.104 0.000 1.059 37 T CA 0.844 62.756 62.100 -0.314 0.000 1.137 37 T CB -0.683 67.762 68.868 -0.704 0.000 0.879 37 T HN 0.368 nan 8.240 nan 0.000 0.467 38 G N 1.459 110.209 108.800 -0.083 0.000 2.471 38 G HA2 -0.117 3.840 3.960 -0.006 0.000 0.219 38 G HA3 -0.117 3.840 3.960 -0.006 0.000 0.219 38 G C 1.442 176.380 174.900 0.064 0.000 1.125 38 G CA 0.194 45.291 45.100 -0.006 0.000 0.775 38 G HN 0.473 nan 8.290 nan 0.000 0.548 39 N N -0.144 118.607 118.700 0.085 0.000 2.314 39 N HA 0.107 4.844 4.740 -0.006 0.000 0.200 39 N C 0.090 175.764 175.510 0.273 0.000 1.135 39 N CA -0.656 52.480 53.050 0.143 0.000 0.835 39 N CB -0.118 38.436 38.487 0.111 0.000 0.989 39 N HN 0.327 nan 8.380 nan 0.000 0.478 40 F N 2.706 122.710 119.950 0.090 0.000 2.642 40 F HA 0.061 4.584 4.527 -0.006 0.000 0.371 40 F C 0.326 176.240 175.800 0.190 0.000 1.120 40 F CA -0.108 57.937 58.000 0.075 0.000 1.331 40 F CB 0.394 39.405 39.000 0.019 0.000 1.044 40 F HN 0.052 nan 8.300 nan 0.000 0.594 41 W N 6.024 126.818 121.300 -0.843 0.000 3.066 41 W HA 0.653 5.310 4.660 -0.006 0.000 0.330 41 W C -2.657 173.391 176.519 -0.786 0.000 1.253 41 W CA -1.508 55.457 57.345 -0.634 0.000 1.187 41 W CB 0.644 29.922 29.460 -0.303 0.000 1.434 41 W HN 0.539 nan 8.180 nan 0.000 0.572 42 L N 2.084 123.119 121.223 -0.314 0.000 2.370 42 L HA 0.390 4.726 4.340 -0.006 0.000 0.266 42 L C -1.239 175.698 176.870 0.111 0.000 1.002 42 L CA -2.157 52.494 54.840 -0.315 0.000 0.818 42 L CB 3.029 44.965 42.059 -0.205 0.000 1.325 42 L HN 0.087 nan 8.230 nan 0.000 0.418 43 P HA -0.132 nan 4.420 nan 0.000 0.222 43 P C 0.623 177.970 177.300 0.079 0.000 1.147 43 P CA 1.060 64.278 63.100 0.197 0.000 0.790 43 P CB 0.370 32.118 31.700 0.080 0.000 0.780 44 E N 0.221 120.444 120.200 0.039 0.000 2.472 44 E HA -0.102 4.245 4.350 -0.006 0.000 0.200 44 E C 1.735 178.354 176.600 0.032 0.000 1.046 44 E CA 0.770 57.186 56.400 0.027 0.000 0.871 44 E CB -0.596 29.117 29.700 0.022 0.000 0.806 44 E HN 0.359 nan 8.360 nan 0.000 0.533 45 K N -0.123 120.307 120.400 0.050 0.000 2.288 45 K HA 0.007 4.323 4.320 -0.006 0.000 0.201 45 K C 0.157 176.762 176.600 0.008 0.000 1.048 45 K CA 0.460 56.770 56.287 0.038 0.000 0.956 45 K CB 0.365 32.902 32.500 0.062 0.000 0.746 45 K HN 0.067 nan 8.250 nan 0.000 0.461 46 I N 2.427 122.996 120.570 -0.002 0.000 2.359 46 I HA 0.137 4.304 4.170 -0.006 0.000 0.294 46 I C -2.292 173.814 176.117 -0.018 0.000 0.987 46 I CA -3.230 58.051 61.300 -0.032 0.000 1.225 46 I CB 1.081 39.039 38.000 -0.070 0.000 1.366 46 I HN -0.146 nan 8.210 nan 0.000 0.466 47 P HA 0.115 nan 4.420 nan 0.000 0.237 47 P C 0.967 178.265 177.300 -0.004 0.000 1.788 47 P CA -0.080 63.017 63.100 -0.006 0.000 1.061 47 P CB 0.142 31.839 31.700 -0.005 0.000 1.967 48 V N 1.421 121.332 119.914 -0.005 0.000 2.594 48 V HA -0.236 3.881 4.120 -0.006 0.000 0.253 48 V C 2.582 178.682 176.094 0.011 0.000 1.069 48 V CA 2.353 64.654 62.300 0.001 0.000 1.082 48 V CB -1.560 30.259 31.823 -0.006 0.000 0.680 48 V HN 0.452 nan 8.190 nan 0.000 0.469 49 S N 0.928 116.634 115.700 0.009 0.000 2.469 49 S HA -0.203 4.263 4.470 -0.006 0.000 0.238 49 S C 1.628 176.243 174.600 0.026 0.000 0.998 49 S CA 1.435 59.644 58.200 0.015 0.000 0.957 49 S CB -0.701 62.507 63.200 0.014 0.000 0.764 49 S HN 0.594 nan 8.310 nan 0.000 0.514 50 N N 2.118 120.832 118.700 0.024 0.000 2.520 50 N HA -0.006 4.730 4.740 -0.006 0.000 0.185 50 N C 0.488 176.026 175.510 0.047 0.000 1.068 50 N CA 0.963 54.030 53.050 0.029 0.000 0.911 50 N CB -0.412 38.086 38.487 0.018 0.000 0.961 50 N HN 0.463 nan 8.380 nan 0.000 0.446 51 D N -0.149 120.287 120.400 0.060 0.000 2.340 51 D HA 0.145 4.781 4.640 -0.006 0.000 0.220 51 D C 1.792 178.177 176.300 0.142 0.000 1.039 51 D CA -0.070 53.989 54.000 0.100 0.000 0.866 51 D CB 0.176 41.044 40.800 0.114 0.000 0.913 51 D HN 0.284 nan 8.370 nan 0.000 0.523 52 I N 0.476 121.112 120.570 0.109 0.000 2.208 52 I HA -0.278 3.889 4.170 -0.006 0.000 0.245 52 I C 2.489 178.712 176.117 0.175 0.000 1.097 52 I CA 1.111 62.494 61.300 0.139 0.000 1.363 52 I CB -0.080 37.972 38.000 0.087 0.000 1.051 52 I HN 0.035 nan 8.210 nan 0.000 0.413 53 Q N 0.195 120.067 119.800 0.120 0.000 2.119 53 Q HA -0.220 4.117 4.340 -0.006 0.000 0.201 53 Q C 2.357 178.424 176.000 0.111 0.000 0.972 53 Q CA 1.979 57.843 55.803 0.102 0.000 0.847 53 Q CB -0.022 28.755 28.738 0.065 0.000 0.903 53 Q HN 0.401 nan 8.270 nan 0.000 0.433 54 S N 0.181 115.956 115.700 0.125 0.000 2.368 54 S HA -0.153 4.313 4.470 -0.006 0.000 0.225 54 S C 1.508 176.202 174.600 0.158 0.000 1.030 54 S CA 1.136 59.408 58.200 0.120 0.000 0.999 54 S CB -0.605 62.666 63.200 0.120 0.000 0.844 54 S HN 0.678 nan 8.310 nan 0.000 0.459 55 W N 2.227 123.552 121.300 0.043 0.000 2.335 55 W HA -0.149 4.507 4.660 -0.006 0.000 0.311 55 W C 1.442 177.978 176.519 0.028 0.000 1.213 55 W CA 1.608 58.980 57.345 0.044 0.000 1.274 55 W CB -0.909 28.586 29.460 0.058 0.000 1.148 55 W HN 0.355 nan 8.180 nan 0.000 0.498 56 N N 0.875 119.669 118.700 0.156 0.000 2.364 56 N HA -0.140 4.597 4.740 -0.006 0.000 0.183 56 N C 1.337 176.808 175.510 -0.065 0.000 1.022 56 N CA 1.422 54.492 53.050 0.034 0.000 0.883 56 N CB -0.448 38.105 38.487 0.110 0.000 0.965 56 N HN 0.257 nan 8.380 nan 0.000 0.438 57 K N -0.554 119.817 120.400 -0.048 0.000 2.393 57 K HA 0.218 4.535 4.320 -0.006 0.000 0.193 57 K C 0.405 176.942 176.600 -0.106 0.000 1.026 57 K CA -0.048 56.205 56.287 -0.057 0.000 1.064 57 K CB 0.299 32.790 32.500 -0.015 0.000 0.833 57 K HN 0.119 nan 8.250 nan 0.000 0.521 58 M N 1.432 120.916 119.600 -0.193 0.000 2.240 58 M HA 0.002 4.479 4.480 -0.006 0.000 0.333 58 M C 0.608 176.753 176.300 -0.259 0.000 1.110 58 M CA 0.021 55.180 55.300 -0.234 0.000 1.173 58 M CB 0.839 33.215 32.600 -0.373 0.000 1.458 58 M HN 0.131 nan 8.290 nan 0.000 0.458 59 T N -0.486 113.950 114.554 -0.196 0.000 2.813 59 T HA 0.194 4.541 4.350 -0.006 0.000 0.297 59 T C -2.109 172.441 174.700 -0.250 0.000 1.036 59 T CA -1.504 60.485 62.100 -0.185 0.000 1.044 59 T CB 0.349 69.134 68.868 -0.137 0.000 0.993 59 T HN 0.414 nan 8.240 nan 0.000 0.535 60 P HA -0.117 nan 4.420 nan 0.000 0.216 60 P C 1.512 178.666 177.300 -0.244 0.000 1.150 60 P CA 1.166 64.133 63.100 -0.221 0.000 0.843 60 P CB 0.006 31.609 31.700 -0.162 0.000 0.787 61 Q N -0.602 119.059 119.800 -0.232 0.000 2.123 61 Q HA -0.124 4.213 4.340 -0.006 0.000 0.199 61 Q C 2.057 177.862 176.000 -0.324 0.000 0.966 61 Q CA 1.259 56.900 55.803 -0.272 0.000 0.845 61 Q CB -0.617 27.967 28.738 -0.257 0.000 0.907 61 Q HN 0.387 nan 8.270 nan 0.000 0.439 62 E N 0.412 120.438 120.200 -0.290 0.000 2.106 62 E HA -0.194 4.153 4.350 -0.006 0.000 0.192 62 E C 2.060 178.473 176.600 -0.311 0.000 0.984 62 E CA 0.916 57.153 56.400 -0.273 0.000 0.806 62 E CB 0.019 29.628 29.700 -0.151 0.000 0.750 62 E HN 0.405 nan 8.360 nan 0.000 0.458 63 Q N 0.233 119.784 119.800 -0.414 0.000 2.079 63 Q HA -0.157 4.179 4.340 -0.006 0.000 0.200 63 Q C 2.318 178.176 176.000 -0.236 0.000 0.974 63 Q CA 0.806 56.311 55.803 -0.497 0.000 0.840 63 Q CB -0.091 28.238 28.738 -0.682 0.000 0.898 63 Q HN 0.189 nan 8.270 nan 0.000 0.430 64 L N 0.779 121.832 121.223 -0.283 0.000 2.017 64 L HA -0.146 4.191 4.340 -0.006 0.000 0.208 64 L C 2.194 178.828 176.870 -0.393 0.000 1.073 64 L CA 2.102 56.754 54.840 -0.313 0.000 0.745 64 L CB -0.777 41.087 42.059 -0.326 0.000 0.894 64 L HN 0.124 nan 8.230 nan 0.000 0.432 65 A N -1.702 120.868 122.820 -0.417 0.000 1.908 65 A HA -0.219 4.098 4.320 -0.006 0.000 0.218 65 A C 2.264 179.615 177.584 -0.388 0.000 1.181 65 A CA 2.340 54.086 52.037 -0.486 0.000 0.627 65 A CB -1.222 17.448 19.000 -0.550 0.000 0.818 65 A HN 0.526 nan 8.150 nan 0.000 0.445 66 T N 0.210 114.595 114.554 -0.281 0.000 2.708 66 T HA -0.152 4.194 4.350 -0.006 0.000 0.266 66 T C 1.994 176.532 174.700 -0.270 0.000 1.037 66 T CA 1.705 63.614 62.100 -0.319 0.000 1.146 66 T CB -0.271 68.571 68.868 -0.043 0.000 0.865 66 T HN 0.325 nan 8.240 nan 0.000 0.435 67 M N 0.996 120.516 119.600 -0.132 0.000 2.117 67 M HA -0.008 4.468 4.480 -0.006 0.000 0.262 67 M C 2.294 178.466 176.300 -0.214 0.000 1.065 67 M CA 1.549 56.747 55.300 -0.171 0.000 1.114 67 M CB -1.032 31.383 32.600 -0.309 0.000 1.361 67 M HN 0.221 nan 8.290 nan 0.000 0.408 68 R N -0.493 119.740 120.500 -0.445 0.000 2.062 68 R HA -0.029 4.307 4.340 -0.006 0.000 0.229 68 R C 2.357 178.529 176.300 -0.213 0.000 1.128 68 R CA 0.995 56.687 56.100 -0.681 0.000 0.960 68 R CB -0.525 29.012 30.300 -1.272 0.000 0.855 68 R HN 0.177 nan 8.270 nan 0.000 0.432 69 V N 0.848 120.650 119.914 -0.186 0.000 2.287 69 V HA -0.245 3.871 4.120 -0.006 0.000 0.248 69 V C 2.092 178.276 176.094 0.150 0.000 1.053 69 V CA 1.700 64.010 62.300 0.017 0.000 1.027 69 V CB -0.502 31.325 31.823 0.007 0.000 0.646 69 V HN 0.168 nan 8.190 nan 0.000 0.447 70 F N 0.740 120.686 119.950 -0.007 0.000 2.234 70 F HA -0.093 4.431 4.527 -0.006 0.000 0.299 70 F C 2.594 178.246 175.800 -0.247 0.000 1.087 70 F CA 1.452 59.334 58.000 -0.196 0.000 1.340 70 F CB -1.740 37.305 39.000 0.075 0.000 1.031 70 F HN 0.169 nan 8.300 nan 0.000 0.500 71 T N -0.640 114.045 114.554 0.218 0.000 2.821 71 T HA -0.070 4.276 4.350 -0.006 0.000 0.267 71 T C 2.372 177.086 174.700 0.024 0.000 1.046 71 T CA 1.310 63.437 62.100 0.045 0.000 1.139 71 T CB -0.812 68.027 68.868 -0.048 0.000 0.871 71 T HN 0.366 nan 8.240 nan 0.000 0.454 72 G N 1.405 110.292 108.800 0.145 0.000 2.422 72 G HA2 -0.097 3.859 3.960 -0.006 0.000 0.218 72 G HA3 -0.097 3.859 3.960 -0.006 0.000 0.218 72 G C 1.479 176.307 174.900 -0.119 0.000 1.146 72 G CA 0.342 45.487 45.100 0.076 0.000 0.769 72 G HN 0.429 nan 8.290 nan 0.000 0.547 73 L N 0.524 121.568 121.223 -0.298 0.000 2.083 73 L HA -0.092 4.244 4.340 -0.006 0.000 0.209 73 L C 3.167 179.899 176.870 -0.229 0.000 1.083 73 L CA 1.512 56.004 54.840 -0.581 0.000 0.752 73 L CB -0.900 40.575 42.059 -0.973 0.000 0.899 73 L HN 0.172 nan 8.230 nan 0.000 0.433 74 T N 0.472 114.872 114.554 -0.258 0.000 2.720 74 T HA -0.222 4.124 4.350 -0.006 0.000 0.268 74 T C 1.843 176.640 174.700 0.162 0.000 1.037 74 T CA 1.503 63.647 62.100 0.073 0.000 1.144 74 T CB -0.311 68.631 68.868 0.123 0.000 0.864 74 T HN 0.132 nan 8.240 nan 0.000 0.444 75 L N 1.042 122.321 121.223 0.092 0.000 2.012 75 L HA -0.001 4.335 4.340 -0.006 0.000 0.210 75 L C 2.175 179.129 176.870 0.140 0.000 1.073 75 L CA 1.624 56.531 54.840 0.110 0.000 0.748 75 L CB -0.809 41.278 42.059 0.047 0.000 0.891 75 L HN 0.263 nan 8.230 nan 0.000 0.431 76 L N -0.809 120.495 121.223 0.135 0.000 2.046 76 L HA -0.197 4.140 4.340 -0.006 0.000 0.208 76 L C 2.004 179.074 176.870 0.333 0.000 1.077 76 L CA 1.368 56.344 54.840 0.227 0.000 0.747 76 L CB -0.707 41.498 42.059 0.242 0.000 0.896 76 L HN 0.272 nan 8.230 nan 0.000 0.432 77 D N -1.139 119.512 120.400 0.418 0.000 2.323 77 D HA -0.075 4.562 4.640 -0.006 0.000 0.209 77 D C 2.125 178.561 176.300 0.225 0.000 0.973 77 D CA 0.721 54.930 54.000 0.349 0.000 0.874 77 D CB 0.178 41.241 40.800 0.438 0.000 0.930 77 D HN 0.177 nan 8.370 nan 0.000 0.521 78 T N 0.635 115.319 114.554 0.216 0.000 2.746 78 T HA -0.078 4.269 4.350 -0.006 0.000 0.267 78 T C 2.159 176.944 174.700 0.142 0.000 1.039 78 T CA 0.628 62.827 62.100 0.164 0.000 1.142 78 T CB -0.052 68.918 68.868 0.170 0.000 0.866 78 T HN 0.175 nan 8.240 nan 0.000 0.444 79 I N 0.810 121.479 120.570 0.164 0.000 2.179 79 I HA -0.202 3.965 4.170 -0.006 0.000 0.242 79 I C 2.829 179.040 176.117 0.158 0.000 1.088 79 I CA 1.279 62.684 61.300 0.175 0.000 1.357 79 I CB -0.345 37.786 38.000 0.217 0.000 1.051 79 I HN 0.179 nan 8.210 nan 0.000 0.409 80 Q N 1.058 120.963 119.800 0.174 0.000 2.119 80 Q HA -0.117 4.220 4.340 -0.006 0.000 0.201 80 Q C 2.060 178.069 176.000 0.014 0.000 0.972 80 Q CA 2.010 57.878 55.803 0.109 0.000 0.847 80 Q CB -0.519 28.315 28.738 0.160 0.000 0.903 80 Q HN 0.487 nan 8.270 nan 0.000 0.433 81 G N -1.439 107.383 108.800 0.036 0.000 2.430 81 G HA2 -0.149 3.808 3.960 -0.006 0.000 0.216 81 G HA3 -0.149 3.808 3.960 -0.006 0.000 0.216 81 G C 1.333 176.240 174.900 0.012 0.000 1.146 81 G CA 1.139 46.243 45.100 0.006 0.000 0.793 81 G HN 0.525 nan 8.290 nan 0.000 0.537 82 T N -3.034 111.537 114.554 0.028 0.000 3.001 82 T HA 0.314 4.661 4.350 -0.006 0.000 0.251 82 T C 1.641 176.345 174.700 0.008 0.000 1.040 82 T CA 0.793 62.910 62.100 0.028 0.000 0.985 82 T CB 0.731 69.630 68.868 0.051 0.000 1.011 82 T HN 0.003 nan 8.240 nan 0.000 0.509 83 V N 0.276 120.179 119.914 -0.018 0.000 3.103 83 V HA 0.411 4.528 4.120 -0.006 0.000 0.229 83 V C 2.754 178.673 176.094 -0.290 0.000 1.304 83 V CA 0.662 62.928 62.300 -0.058 0.000 1.298 83 V CB -0.516 31.346 31.823 0.065 0.000 1.093 83 V HN 0.468 nan 8.190 nan 0.000 0.489 84 G N 0.530 109.057 108.800 -0.455 0.000 2.464 84 G HA2 -0.141 3.815 3.960 -0.006 0.000 0.214 84 G HA3 -0.141 3.815 3.960 -0.006 0.000 0.214 84 G C 1.738 176.246 174.900 -0.654 0.000 1.218 84 G CA 1.299 45.733 45.100 -1.110 0.000 0.794 84 G HN 0.566 nan 8.290 nan 0.000 0.542 85 A N 0.608 123.224 122.820 -0.340 0.000 1.940 85 A HA 0.005 4.321 4.320 -0.006 0.000 0.219 85 A C 2.418 179.838 177.584 -0.273 0.000 1.176 85 A CA 1.394 53.266 52.037 -0.275 0.000 0.631 85 A CB -0.410 18.524 19.000 -0.110 0.000 0.814 85 A HN 0.400 nan 8.150 nan 0.000 0.446 86 I N 0.644 121.105 120.570 -0.182 0.000 2.361 86 I HA -0.246 3.920 4.170 -0.006 0.000 0.251 86 I C 2.782 178.816 176.117 -0.139 0.000 1.133 86 I CA 1.561 62.797 61.300 -0.107 0.000 1.413 86 I CB -0.230 37.736 38.000 -0.058 0.000 1.073 86 I HN 0.543 nan 8.210 nan 0.000 0.424 87 S N 0.992 116.562 115.700 -0.217 0.000 2.447 87 S HA -0.051 4.416 4.470 -0.006 0.000 0.233 87 S C 1.838 176.339 174.600 -0.164 0.000 1.006 87 S CA 0.668 58.773 58.200 -0.159 0.000 0.957 87 S CB -0.514 62.587 63.200 -0.165 0.000 0.773 87 S HN 0.461 nan 8.310 nan 0.000 0.507 88 L N 0.624 121.658 121.223 -0.316 0.000 2.418 88 L HA 0.124 4.460 4.340 -0.006 0.000 0.218 88 L C 2.314 179.049 176.870 -0.226 0.000 1.125 88 L CA 0.186 54.790 54.840 -0.394 0.000 0.835 88 L CB -0.517 40.978 42.059 -0.940 0.000 0.953 88 L HN 0.292 nan 8.230 nan 0.000 0.454 89 L N 0.585 121.743 121.223 -0.108 0.000 2.012 89 L HA -0.132 4.205 4.340 -0.006 0.000 0.210 89 L C 0.066 176.995 176.870 0.098 0.000 1.073 89 L CA 2.058 56.974 54.840 0.127 0.000 0.748 89 L CB -2.391 39.737 42.059 0.115 0.000 0.891 89 L HN 0.253 nan 8.230 nan 0.000 0.431 90 P HA -0.089 nan 4.420 nan 0.000 0.225 90 P C 0.610 177.937 177.300 0.045 0.000 1.148 90 P CA 1.086 64.214 63.100 0.046 0.000 0.779 90 P CB 0.002 31.724 31.700 0.036 0.000 0.780 91 D N -1.038 119.390 120.400 0.047 0.000 2.340 91 D HA 0.147 4.784 4.640 -0.006 0.000 0.217 91 D C 0.767 177.105 176.300 0.064 0.000 1.081 91 D CA 0.003 54.028 54.000 0.042 0.000 0.842 91 D CB -0.084 40.732 40.800 0.027 0.000 0.934 91 D HN 0.067 nan 8.370 nan 0.000 0.511 92 A N 1.143 124.031 122.820 0.113 0.000 2.498 92 A HA 0.019 4.336 4.320 -0.006 0.000 0.239 92 A C 1.340 178.953 177.584 0.049 0.000 1.068 92 A CA 0.022 52.141 52.037 0.137 0.000 0.766 92 A CB 0.706 19.809 19.000 0.171 0.000 1.003 92 A HN -0.121 nan 8.150 nan 0.000 0.497 93 E N 0.303 120.519 120.200 0.026 0.000 2.285 93 E HA -0.015 4.332 4.350 -0.006 0.000 0.194 93 E C 0.817 177.413 176.600 -0.007 0.000 0.997 93 E CA 1.469 57.867 56.400 -0.004 0.000 0.845 93 E CB -0.020 29.668 29.700 -0.020 0.000 0.782 93 E HN 0.873 nan 8.360 nan 0.000 0.491 94 T N -3.623 110.928 114.554 -0.004 0.000 2.906 94 T HA 0.435 4.782 4.350 -0.006 0.000 0.295 94 T C 1.030 175.649 174.700 -0.136 0.000 1.075 94 T CA -0.698 61.381 62.100 -0.035 0.000 1.005 94 T CB 1.410 70.321 68.868 0.072 0.000 1.136 94 T HN -0.230 nan 8.240 nan 0.000 0.498 95 M N 0.272 119.682 119.600 -0.318 0.000 2.296 95 M HA -0.028 4.448 4.480 -0.006 0.000 0.265 95 M C 1.754 177.702 176.300 -0.586 0.000 1.064 95 M CA 1.598 56.632 55.300 -0.442 0.000 1.109 95 M CB -0.641 31.631 32.600 -0.547 0.000 1.396 95 M HN 0.798 nan 8.290 nan 0.000 0.430 96 H N -0.440 118.369 119.070 -0.435 0.000 2.389 96 H HA -0.108 4.445 4.556 -0.006 0.000 0.299 96 H C 2.003 177.204 175.328 -0.211 0.000 1.081 96 H CA 1.470 57.162 56.048 -0.593 0.000 1.345 96 H CB -0.222 29.087 29.762 -0.755 0.000 1.393 96 H HN 0.469 nan 8.280 nan 0.000 0.520 97 E N 1.419 121.600 120.200 -0.032 0.000 2.077 97 E HA -0.219 4.128 4.350 -0.006 0.000 0.193 97 E C 1.602 178.058 176.600 -0.239 0.000 0.989 97 E CA 1.177 57.536 56.400 -0.069 0.000 0.800 97 E CB 0.094 29.775 29.700 -0.032 0.000 0.746 97 E HN 0.626 nan 8.360 nan 0.000 0.452 98 E N 0.337 120.492 120.200 -0.076 0.000 2.085 98 E HA -0.220 4.127 4.350 -0.006 0.000 0.194 98 E C 2.093 178.748 176.600 0.091 0.000 0.994 98 E CA 1.035 57.473 56.400 0.063 0.000 0.801 98 E CB -0.201 29.525 29.700 0.043 0.000 0.743 98 E HN 0.376 nan 8.360 nan 0.000 0.453 99 A N 1.043 123.898 122.820 0.057 0.000 1.908 99 A HA -0.167 4.150 4.320 -0.006 0.000 0.218 99 A C 2.536 180.367 177.584 0.412 0.000 1.181 99 A CA 1.313 53.476 52.037 0.210 0.000 0.627 99 A CB -0.749 18.337 19.000 0.143 0.000 0.818 99 A HN 0.127 nan 8.150 nan 0.000 0.445 100 V N -1.155 118.949 119.914 0.317 0.000 2.332 100 V HA -0.293 3.823 4.120 -0.006 0.000 0.248 100 V C 2.408 178.617 176.094 0.192 0.000 1.055 100 V CA 2.053 64.519 62.300 0.276 0.000 1.038 100 V CB -1.117 30.713 31.823 0.012 0.000 0.651 100 V HN 0.666 nan 8.190 nan 0.000 0.450 101 Y N 1.343 121.783 120.300 0.233 0.000 2.333 101 Y HA -0.198 4.349 4.550 -0.005 0.000 0.290 101 Y C 2.887 178.857 175.900 0.117 0.000 1.144 101 Y CA 1.347 59.532 58.100 0.142 0.000 1.228 101 Y CB -1.648 36.880 38.460 0.112 0.000 0.985 101 Y HN 0.517 nan 8.280 nan 0.000 0.542 102 T N -2.085 112.649 114.554 0.300 0.000 2.821 102 T HA -0.205 4.142 4.350 -0.006 0.000 0.267 102 T C 1.891 176.729 174.700 0.229 0.000 1.046 102 T CA 1.341 63.581 62.100 0.233 0.000 1.139 102 T CB -0.573 68.424 68.868 0.215 0.000 0.871 102 T HN 0.437 nan 8.240 nan 0.000 0.454 103 N N 1.487 120.333 118.700 0.244 0.000 2.084 103 N HA -0.081 4.656 4.740 -0.006 0.000 0.190 103 N C 2.037 177.627 175.510 0.133 0.000 1.030 103 N CA 1.518 54.674 53.050 0.176 0.000 0.849 103 N CB -0.293 38.205 38.487 0.018 0.000 1.012 103 N HN 0.511 nan 8.380 nan 0.000 0.423 104 I N 1.390 122.003 120.570 0.073 0.000 2.226 104 I HA -0.242 3.925 4.170 -0.006 0.000 0.245 104 I C 2.638 178.709 176.117 -0.077 0.000 1.100 104 I CA 1.110 62.344 61.300 -0.109 0.000 1.374 104 I CB -0.449 37.416 38.000 -0.225 0.000 1.057 104 I HN 0.161 nan 8.210 nan 0.000 0.413 105 A N 1.026 123.862 122.820 0.026 0.000 1.883 105 A HA -0.289 4.028 4.320 -0.006 0.000 0.217 105 A C 2.250 179.857 177.584 0.039 0.000 1.186 105 A CA 1.808 53.860 52.037 0.026 0.000 0.624 105 A CB -1.064 17.977 19.000 0.068 0.000 0.822 105 A HN 0.471 nan 8.150 nan 0.000 0.444 106 F N 0.199 120.125 119.950 -0.040 0.000 2.095 106 F HA -0.195 4.328 4.527 -0.006 0.000 0.298 106 F C 2.140 177.859 175.800 -0.136 0.000 1.104 106 F CA 2.063 60.029 58.000 -0.057 0.000 1.232 106 F CB -0.323 38.664 39.000 -0.021 0.000 0.987 106 F HN 0.113 nan 8.300 nan 0.000 0.475 107 M N 0.353 119.655 119.600 -0.496 0.000 2.296 107 M HA -0.108 4.368 4.480 -0.006 0.000 0.265 107 M C 1.933 177.709 176.300 -0.873 0.000 1.064 107 M CA 1.098 55.922 55.300 -0.795 0.000 1.109 107 M CB -1.207 31.146 32.600 -0.412 0.000 1.396 107 M HN 0.174 nan 8.290 nan 0.000 0.430 108 E N -0.060 119.827 120.200 -0.522 0.000 2.153 108 E HA -0.082 4.265 4.350 -0.006 0.000 0.194 108 E C 2.131 178.594 176.600 -0.227 0.000 0.988 108 E CA 1.027 57.202 56.400 -0.376 0.000 0.811 108 E CB -0.375 29.256 29.700 -0.114 0.000 0.746 108 E HN 0.401 nan 8.360 nan 0.000 0.466 109 S N 0.620 116.184 115.700 -0.227 0.000 2.383 109 S HA -0.086 4.381 4.470 -0.006 0.000 0.227 109 S C 2.261 176.726 174.600 -0.226 0.000 1.026 109 S CA 0.808 58.927 58.200 -0.135 0.000 0.981 109 S CB -0.129 63.041 63.200 -0.049 0.000 0.818 109 S HN 0.057 nan 8.310 nan 0.000 0.472 110 V N 1.866 121.474 119.914 -0.510 0.000 2.295 110 V HA -0.235 3.882 4.120 -0.006 0.000 0.246 110 V C 2.022 177.933 176.094 -0.305 0.000 1.049 110 V CA 1.802 63.758 62.300 -0.572 0.000 1.024 110 V CB -0.917 30.285 31.823 -1.036 0.000 0.648 110 V HN 0.620 nan 8.190 nan 0.000 0.447 111 H N 0.066 118.970 119.070 -0.277 0.000 2.319 111 H HA -0.157 4.395 4.556 -0.006 0.000 0.299 111 H C 2.368 177.706 175.328 0.016 0.000 1.092 111 H CA 1.157 57.164 56.048 -0.068 0.000 1.302 111 H CB -0.118 29.684 29.762 0.066 0.000 1.373 111 H HN 0.483 nan 8.280 nan 0.000 0.497 112 A N 1.374 124.340 122.820 0.243 0.000 1.902 112 A HA -0.213 4.104 4.320 -0.006 0.000 0.217 112 A C 2.211 179.911 177.584 0.194 0.000 1.181 112 A CA 1.757 53.982 52.037 0.314 0.000 0.623 112 A CB -0.460 18.682 19.000 0.237 0.000 0.818 112 A HN 0.331 nan 8.150 nan 0.000 0.443 113 K N -0.141 120.292 120.400 0.054 0.000 2.147 113 K HA -0.100 4.217 4.320 -0.006 0.000 0.205 113 K C 2.110 178.684 176.600 -0.043 0.000 1.049 113 K CA 1.428 57.722 56.287 0.013 0.000 0.936 113 K CB -0.170 32.306 32.500 -0.039 0.000 0.722 113 K HN 0.412 nan 8.250 nan 0.000 0.446 114 S N 0.105 115.728 115.700 -0.127 0.000 2.370 114 S HA -0.149 4.318 4.470 -0.006 0.000 0.226 114 S C 1.558 175.952 174.600 -0.343 0.000 1.033 114 S CA 1.315 59.383 58.200 -0.220 0.000 1.011 114 S CB -0.380 62.671 63.200 -0.249 0.000 0.852 114 S HN 0.359 nan 8.310 nan 0.000 0.457 115 Y N 1.773 121.960 120.300 -0.188 0.000 2.224 115 Y HA -0.064 4.483 4.550 -0.006 0.000 0.289 115 Y C 2.888 178.451 175.900 -0.562 0.000 1.146 115 Y CA 0.811 58.633 58.100 -0.465 0.000 1.182 115 Y CB -0.831 37.364 38.460 -0.442 0.000 0.983 115 Y HN 0.155 nan 8.280 nan 0.000 0.524 116 S N 0.000 115.656 115.700 -0.075 0.000 2.383 116 S HA -0.173 4.294 4.470 -0.006 0.000 0.227 116 S C 1.769 176.390 174.600 0.035 0.000 1.026 116 S CA 1.274 59.508 58.200 0.057 0.000 0.981 116 S CB -0.367 62.916 63.200 0.138 0.000 0.818 116 S HN 0.497 nan 8.310 nan 0.000 0.472 117 N N 1.540 120.225 118.700 -0.025 0.000 2.120 117 N HA 0.028 4.765 4.740 -0.006 0.000 0.188 117 N C 1.541 177.044 175.510 -0.011 0.000 1.024 117 N CA 1.000 54.042 53.050 -0.013 0.000 0.852 117 N CB -0.385 38.083 38.487 -0.031 0.000 1.003 117 N HN 0.363 nan 8.380 nan 0.000 0.424 118 I N -0.187 120.348 120.570 -0.059 0.000 2.179 118 I HA -0.254 3.913 4.170 -0.006 0.000 0.242 118 I C 1.517 177.686 176.117 0.087 0.000 1.088 118 I CA 0.909 62.203 61.300 -0.010 0.000 1.357 118 I CB -0.229 37.766 38.000 -0.009 0.000 1.051 118 I HN 0.013 nan 8.210 nan 0.000 0.409 119 F N 0.559 120.533 119.950 0.040 0.000 2.102 119 F HA -0.187 4.336 4.527 -0.006 0.000 0.298 119 F C 2.529 178.298 175.800 -0.051 0.000 1.105 119 F CA 1.344 59.338 58.000 -0.010 0.000 1.239 119 F CB -1.126 37.952 39.000 0.130 0.000 0.991 119 F HN 0.038 nan 8.300 nan 0.000 0.474 120 M N -0.989 118.731 119.600 0.199 0.000 2.296 120 M HA -0.143 4.333 4.480 -0.006 0.000 0.265 120 M C 1.857 178.175 176.300 0.031 0.000 1.064 120 M CA 1.548 56.908 55.300 0.100 0.000 1.109 120 M CB -0.655 31.997 32.600 0.087 0.000 1.396 120 M HN 0.021 nan 8.290 nan 0.000 0.430 121 T N 0.454 115.012 114.554 0.006 0.000 2.851 121 T HA 0.070 4.417 4.350 -0.006 0.000 0.262 121 T C 1.766 176.410 174.700 -0.093 0.000 1.043 121 T CA 0.930 63.013 62.100 -0.029 0.000 1.140 121 T CB 0.059 68.913 68.868 -0.024 0.000 0.872 121 T HN 0.309 nan 8.240 nan 0.000 0.446 122 L N -0.278 120.815 121.223 -0.217 0.000 2.388 122 L HA 0.447 4.783 4.340 -0.006 0.000 0.209 122 L C 1.333 177.805 176.870 -0.663 0.000 1.061 122 L CA -0.120 54.406 54.840 -0.524 0.000 0.834 122 L CB -0.210 41.308 42.059 -0.902 0.000 1.029 122 L HN 0.117 nan 8.230 nan 0.000 0.473 123 A N 0.299 122.843 122.820 -0.460 0.000 2.252 123 A HA 0.525 4.842 4.320 -0.006 0.000 0.305 123 A C 0.296 177.868 177.584 -0.020 0.000 1.097 123 A CA -0.231 51.674 52.037 -0.220 0.000 0.849 123 A CB 0.670 19.541 19.000 -0.215 0.000 1.142 123 A HN 0.234 nan 8.150 nan 0.000 0.499 124 S N -0.719 115.020 115.700 0.064 0.000 2.632 124 S HA 0.301 4.767 4.470 -0.006 0.000 0.271 124 S C 1.137 175.756 174.600 0.032 0.000 1.260 124 S CA 0.348 58.581 58.200 0.054 0.000 1.010 124 S CB 1.041 64.285 63.200 0.073 0.000 0.965 124 S HN 1.216 nan 8.310 nan 0.000 0.534 125 T N 0.876 115.450 114.554 0.033 0.000 2.788 125 T HA 0.019 4.366 4.350 -0.006 0.000 0.268 125 T C -0.958 173.761 174.700 0.032 0.000 1.044 125 T CA 1.405 63.525 62.100 0.033 0.000 1.139 125 T CB -1.593 67.293 68.868 0.030 0.000 0.867 125 T HN 0.565 nan 8.240 nan 0.000 0.454 126 P HA 0.012 nan 4.420 nan 0.000 0.217 126 P C 1.791 179.100 177.300 0.015 0.000 1.151 126 P CA 1.008 64.122 63.100 0.024 0.000 0.828 126 P CB -0.130 31.582 31.700 0.019 0.000 0.788 127 Q N -0.689 119.113 119.800 0.003 0.000 2.096 127 Q HA -0.148 4.189 4.340 -0.006 0.000 0.204 127 Q C 2.101 178.053 176.000 -0.080 0.000 0.982 127 Q CA 1.301 57.083 55.803 -0.035 0.000 0.850 127 Q CB -0.544 28.189 28.738 -0.008 0.000 0.901 127 Q HN 0.278 nan 8.270 nan 0.000 0.422 128 I N 0.361 120.901 120.570 -0.051 0.000 2.202 128 I HA -0.267 3.900 4.170 -0.006 0.000 0.242 128 I C 2.133 178.363 176.117 0.188 0.000 1.091 128 I CA 1.100 62.404 61.300 0.006 0.000 1.368 128 I CB -0.355 37.700 38.000 0.090 0.000 1.058 128 I HN 0.245 nan 8.210 nan 0.000 0.410 129 N N 1.105 119.885 118.700 0.133 0.000 2.104 129 N HA -0.224 4.513 4.740 -0.006 0.000 0.190 129 N C 1.742 177.350 175.510 0.164 0.000 1.024 129 N CA 1.559 54.703 53.050 0.157 0.000 0.853 129 N CB -0.007 38.531 38.487 0.085 0.000 1.008 129 N HN 0.279 nan 8.380 nan 0.000 0.424 130 E N -0.420 119.835 120.200 0.091 0.000 2.085 130 E HA -0.185 4.162 4.350 -0.006 0.000 0.194 130 E C 1.907 178.574 176.600 0.110 0.000 0.994 130 E CA 1.285 57.730 56.400 0.076 0.000 0.801 130 E CB -0.203 29.502 29.700 0.008 0.000 0.743 130 E HN 0.524 nan 8.360 nan 0.000 0.453 131 A N 0.344 123.193 122.820 0.050 0.000 1.898 131 A HA -0.124 4.193 4.320 -0.006 0.000 0.216 131 A C 1.881 179.543 177.584 0.130 0.000 1.181 131 A CA 0.974 53.013 52.037 0.004 0.000 0.620 131 A CB -0.647 18.210 19.000 -0.238 0.000 0.819 131 A HN 0.176 nan 8.150 nan 0.000 0.442 132 F N 0.053 120.102 119.950 0.165 0.000 2.146 132 F HA -0.118 4.406 4.527 -0.006 0.000 0.298 132 F C 2.613 178.506 175.800 0.155 0.000 1.096 132 F CA 1.318 59.425 58.000 0.180 0.000 1.275 132 F CB -0.079 39.006 39.000 0.141 0.000 1.008 132 F HN 0.057 nan 8.300 nan 0.000 0.480 133 R N -0.642 120.032 120.500 0.291 0.000 2.096 133 R HA -0.221 4.115 4.340 -0.006 0.000 0.235 133 R C 2.000 178.402 176.300 0.170 0.000 1.127 133 R CA 1.458 57.673 56.100 0.191 0.000 0.968 133 R CB -1.657 28.732 30.300 0.148 0.000 0.861 133 R HN 0.513 nan 8.270 nan 0.000 0.440 134 W N 2.404 123.713 121.300 0.017 0.000 2.338 134 W HA -0.251 4.406 4.660 -0.005 0.000 0.304 134 W C 2.215 178.731 176.519 -0.005 0.000 1.212 134 W CA 2.248 59.586 57.345 -0.012 0.000 1.264 134 W CB -0.318 29.114 29.460 -0.046 0.000 1.142 134 W HN 0.175 nan 8.180 nan 0.000 0.512 135 S N -0.061 115.632 115.700 -0.012 0.000 2.423 135 S HA -0.206 4.261 4.470 -0.006 0.000 0.231 135 S C 1.489 175.916 174.600 -0.287 0.000 1.014 135 S CA 1.501 59.485 58.200 -0.360 0.000 0.965 135 S CB -0.643 62.537 63.200 -0.034 0.000 0.785 135 S HN 0.555 nan 8.310 nan 0.000 0.495 136 E N 1.441 121.573 120.200 -0.113 0.000 2.274 136 E HA -0.092 4.255 4.350 -0.006 0.000 0.194 136 E C 1.937 178.464 176.600 -0.122 0.000 0.996 136 E CA 1.277 57.636 56.400 -0.068 0.000 0.840 136 E CB -0.010 29.702 29.700 0.020 0.000 0.772 136 E HN 0.939 nan 8.360 nan 0.000 0.491 137 E N 0.224 120.311 120.200 -0.188 0.000 2.473 137 E HA 0.047 4.394 4.350 -0.006 0.000 0.204 137 E C 0.524 176.967 176.600 -0.262 0.000 0.994 137 E CA -0.258 56.040 56.400 -0.171 0.000 0.945 137 E CB 0.063 29.703 29.700 -0.098 0.000 0.990 137 E HN -0.028 nan 8.360 nan 0.000 0.493 138 N N 2.043 120.451 118.700 -0.488 0.000 2.452 138 N HA -0.055 4.682 4.740 -0.006 0.000 0.266 138 N C 0.534 175.887 175.510 -0.262 0.000 1.175 138 N CA 0.166 52.918 53.050 -0.497 0.000 0.945 138 N CB 0.887 38.792 38.487 -0.970 0.000 1.063 138 N HN 0.096 nan 8.380 nan 0.000 0.472 139 E N 3.743 123.856 120.200 -0.145 0.000 2.106 139 E HA -0.147 4.199 4.350 -0.006 0.000 0.192 139 E C 0.936 177.492 176.600 -0.074 0.000 0.984 139 E CA 1.305 57.650 56.400 -0.091 0.000 0.806 139 E CB -0.146 29.523 29.700 -0.051 0.000 0.750 139 E HN 0.702 nan 8.360 nan 0.000 0.458 140 N N 0.655 119.334 118.700 -0.036 0.000 2.216 140 N HA -0.106 4.630 4.740 -0.006 0.000 0.183 140 N C 1.776 177.209 175.510 -0.128 0.000 1.017 140 N CA 0.372 53.408 53.050 -0.023 0.000 0.861 140 N CB -0.052 38.498 38.487 0.104 0.000 0.986 140 N HN -0.010 nan 8.380 nan 0.000 0.428 141 L N 0.987 122.109 121.223 -0.168 0.000 2.072 141 L HA -0.055 4.281 4.340 -0.006 0.000 0.205 141 L C 1.937 178.693 176.870 -0.191 0.000 1.079 141 L CA 1.613 56.292 54.840 -0.269 0.000 0.752 141 L CB -0.432 41.455 42.059 -0.287 0.000 0.906 141 L HN 0.125 nan 8.230 nan 0.000 0.436 142 Q N -0.370 119.331 119.800 -0.166 0.000 2.124 142 Q HA -0.234 4.103 4.340 -0.006 0.000 0.202 142 Q C 2.404 178.355 176.000 -0.082 0.000 0.977 142 Q CA 1.644 57.380 55.803 -0.112 0.000 0.850 142 Q CB -0.348 28.328 28.738 -0.105 0.000 0.901 142 Q HN 0.530 nan 8.270 nan 0.000 0.429 143 R N 1.508 121.961 120.500 -0.080 0.000 2.066 143 R HA -0.144 4.193 4.340 -0.006 0.000 0.232 143 R C 2.361 178.631 176.300 -0.050 0.000 1.131 143 R CA 1.856 57.924 56.100 -0.054 0.000 0.955 143 R CB -0.040 30.235 30.300 -0.041 0.000 0.851 143 R HN 0.246 nan 8.270 nan 0.000 0.432 144 K N -0.374 119.981 120.400 -0.075 0.000 2.097 144 K HA -0.025 4.292 4.320 -0.006 0.000 0.206 144 K C 1.992 178.567 176.600 -0.041 0.000 1.049 144 K CA 1.439 57.692 56.287 -0.057 0.000 0.933 144 K CB -0.332 32.107 32.500 -0.103 0.000 0.717 144 K HN 0.171 nan 8.250 nan 0.000 0.442 145 A N 2.118 124.905 122.820 -0.054 0.000 1.883 145 A HA -0.163 4.153 4.320 -0.006 0.000 0.217 145 A C 2.026 179.599 177.584 -0.017 0.000 1.186 145 A CA 1.856 53.881 52.037 -0.021 0.000 0.624 145 A CB -0.428 18.559 19.000 -0.021 0.000 0.822 145 A HN 0.386 nan 8.150 nan 0.000 0.444 146 K N -0.678 119.704 120.400 -0.030 0.000 2.155 146 K HA 0.058 4.375 4.320 -0.006 0.000 0.203 146 K C 1.794 178.360 176.600 -0.057 0.000 1.052 146 K CA 1.130 57.395 56.287 -0.036 0.000 0.948 146 K CB -0.290 32.188 32.500 -0.036 0.000 0.728 146 K HN 0.525 nan 8.250 nan 0.000 0.448 147 I N 1.194 121.740 120.570 -0.039 0.000 2.179 147 I HA -0.292 3.875 4.170 -0.006 0.000 0.242 147 I C 2.093 178.201 176.117 -0.014 0.000 1.088 147 I CA 0.965 62.249 61.300 -0.026 0.000 1.357 147 I CB -0.209 37.816 38.000 0.043 0.000 1.051 147 I HN 0.106 nan 8.210 nan 0.000 0.409 148 I N 0.307 120.866 120.570 -0.019 0.000 2.226 148 I HA -0.280 3.887 4.170 -0.006 0.000 0.245 148 I C 2.557 178.476 176.117 -0.330 0.000 1.100 148 I CA 1.872 63.098 61.300 -0.124 0.000 1.374 148 I CB -0.921 36.988 38.000 -0.151 0.000 1.057 148 I HN 0.289 nan 8.210 nan 0.000 0.413 149 M N 0.594 120.093 119.600 -0.168 0.000 2.279 149 M HA -0.175 4.301 4.480 -0.006 0.000 0.264 149 M C 2.437 178.695 176.300 -0.070 0.000 1.062 149 M CA 1.848 57.112 55.300 -0.060 0.000 1.099 149 M CB -0.474 32.152 32.600 0.043 0.000 1.394 149 M HN 0.349 nan 8.290 nan 0.000 0.426 150 S N -0.000 115.595 115.700 -0.175 0.000 2.382 150 S HA -0.176 4.290 4.470 -0.006 0.000 0.228 150 S C 1.699 176.116 174.600 -0.305 0.000 1.027 150 S CA 1.106 59.146 58.200 -0.268 0.000 0.991 150 S CB -0.725 62.227 63.200 -0.414 0.000 0.823 150 S HN 0.470 nan 8.310 nan 0.000 0.469 151 Y N 0.424 120.696 120.300 -0.046 0.000 2.220 151 Y HA 0.111 4.654 4.550 -0.011 0.000 0.291 151 Y C 2.442 178.402 175.900 0.101 0.000 1.129 151 Y CA 0.660 58.763 58.100 0.005 0.000 1.161 151 Y CB -0.984 37.471 38.460 -0.009 0.000 0.997 151 Y HN 0.195 nan 8.280 nan 0.000 0.522 152 Y N 0.088 120.493 120.300 0.176 0.000 2.256 152 Y HA -0.218 4.327 4.550 -0.008 0.000 0.288 152 Y C 1.877 177.816 175.900 0.065 0.000 1.155 152 Y CA 0.808 58.969 58.100 0.102 0.000 1.203 152 Y CB -0.838 37.669 38.460 0.079 0.000 0.980 152 Y HN 0.241 nan 8.280 nan 0.000 0.530 153 N N -0.166 118.654 118.700 0.199 0.000 2.336 153 N HA 0.057 4.794 4.740 -0.006 0.000 0.189 153 N C 1.075 176.631 175.510 0.076 0.000 1.113 153 N CA 0.539 53.656 53.050 0.111 0.000 0.858 153 N CB 0.313 38.843 38.487 0.072 0.000 0.970 153 N HN 0.269 nan 8.380 nan 0.000 0.471 154 G N 0.825 109.680 108.800 0.091 0.000 2.531 154 G HA2 0.121 4.078 3.960 -0.006 0.000 0.281 154 G HA3 0.121 4.078 3.960 -0.006 0.000 0.281 154 G C 0.199 175.152 174.900 0.087 0.000 1.382 154 G CA -0.204 44.941 45.100 0.074 0.000 1.045 154 G HN 0.172 nan 8.290 nan 0.000 0.533 155 D N -1.691 118.755 120.400 0.076 0.000 2.462 155 D HA 0.078 4.715 4.640 -0.006 0.000 0.221 155 D C -0.390 175.954 176.300 0.072 0.000 1.173 155 D CA -0.287 53.752 54.000 0.065 0.000 0.831 155 D CB 0.563 41.390 40.800 0.045 0.000 1.001 155 D HN 0.138 nan 8.370 nan 0.000 0.499 156 D N 1.213 121.672 120.400 0.098 0.000 2.460 156 D HA 0.194 4.830 4.640 -0.006 0.000 0.232 156 D C -1.715 174.649 176.300 0.106 0.000 1.079 156 D CA -2.058 52.003 54.000 0.101 0.000 0.864 156 D CB 2.341 43.204 40.800 0.105 0.000 1.048 156 D HN -0.174 nan 8.370 nan 0.000 0.523 157 P HA -0.089 nan 4.420 nan 0.000 0.216 157 P C 1.800 179.143 177.300 0.070 0.000 1.150 157 P CA 0.738 63.875 63.100 0.061 0.000 0.837 157 P CB 0.481 32.195 31.700 0.023 0.000 0.786 158 L N -0.764 120.484 121.223 0.043 0.000 2.093 158 L HA -0.124 4.212 4.340 -0.006 0.000 0.208 158 L C 2.344 179.326 176.870 0.187 0.000 1.085 158 L CA 1.509 56.389 54.840 0.066 0.000 0.755 158 L CB -0.684 41.206 42.059 -0.282 0.000 0.904 158 L HN -0.027 nan 8.230 nan 0.000 0.435 159 K N 0.242 120.732 120.400 0.150 0.000 2.148 159 K HA -0.152 4.165 4.320 -0.006 0.000 0.204 159 K C 2.059 178.730 176.600 0.118 0.000 1.050 159 K CA 1.045 57.373 56.287 0.069 0.000 0.942 159 K CB -0.023 32.409 32.500 -0.114 0.000 0.724 159 K HN 0.278 nan 8.250 nan 0.000 0.446 160 K N 1.100 121.613 120.400 0.188 0.000 2.103 160 K HA -0.150 4.166 4.320 -0.006 0.000 0.207 160 K C 1.935 178.680 176.600 0.241 0.000 1.048 160 K CA 1.370 57.827 56.287 0.284 0.000 0.930 160 K CB -0.011 32.648 32.500 0.265 0.000 0.716 160 K HN 0.103 nan 8.250 nan 0.000 0.444 161 K N 0.533 121.024 120.400 0.150 0.000 2.103 161 K HA -0.049 4.268 4.320 -0.006 0.000 0.204 161 K C 2.107 178.714 176.600 0.013 0.000 1.052 161 K CA 0.852 57.205 56.287 0.109 0.000 0.945 161 K CB -0.023 32.563 32.500 0.144 0.000 0.722 161 K HN -0.077 nan 8.250 nan 0.000 0.443 162 V N 1.742 121.608 119.914 -0.080 0.000 2.287 162 V HA -0.293 3.824 4.120 -0.006 0.000 0.248 162 V C 2.417 178.480 176.094 -0.052 0.000 1.053 162 V CA 2.166 64.357 62.300 -0.182 0.000 1.027 162 V CB -0.767 30.997 31.823 -0.097 0.000 0.646 162 V HN 0.358 nan 8.190 nan 0.000 0.447 163 A N -0.664 122.152 122.820 -0.006 0.000 1.883 163 A HA -0.270 4.047 4.320 -0.006 0.000 0.217 163 A C 2.572 180.218 177.584 0.103 0.000 1.186 163 A CA 2.439 54.471 52.037 -0.008 0.000 0.624 163 A CB -0.895 18.061 19.000 -0.073 0.000 0.822 163 A HN 0.494 nan 8.150 nan 0.000 0.444 164 S N -1.096 114.748 115.700 0.240 0.000 2.356 164 S HA -0.145 4.322 4.470 -0.006 0.000 0.223 164 S C 2.044 176.779 174.600 0.225 0.000 1.032 164 S CA 2.231 60.625 58.200 0.323 0.000 1.005 164 S CB -0.591 62.780 63.200 0.285 0.000 0.867 164 S HN 0.630 nan 8.310 nan 0.000 0.449 165 T N 2.645 117.289 114.554 0.150 0.000 2.821 165 T HA 0.103 4.450 4.350 -0.006 0.000 0.267 165 T C 1.719 176.513 174.700 0.157 0.000 1.046 165 T CA 1.146 63.331 62.100 0.142 0.000 1.139 165 T CB -0.269 68.634 68.868 0.058 0.000 0.871 165 T HN 0.321 nan 8.240 nan 0.000 0.454 166 L N 0.472 121.770 121.223 0.126 0.000 2.109 166 L HA 0.068 4.405 4.340 -0.006 0.000 0.207 166 L C 2.432 179.457 176.870 0.257 0.000 1.086 166 L CA 0.773 55.719 54.840 0.178 0.000 0.760 166 L CB -0.571 41.549 42.059 0.102 0.000 0.910 166 L HN 0.239 nan 8.230 nan 0.000 0.437 167 L N -0.181 121.176 121.223 0.224 0.000 2.017 167 L HA -0.224 4.113 4.340 -0.006 0.000 0.208 167 L C 2.559 179.610 176.870 0.301 0.000 1.073 167 L CA 1.658 56.646 54.840 0.247 0.000 0.745 167 L CB -0.103 42.112 42.059 0.260 0.000 0.894 167 L HN 0.248 nan 8.230 nan 0.000 0.432 168 E N -0.678 119.707 120.200 0.309 0.000 2.028 168 E HA -0.133 4.213 4.350 -0.006 0.000 0.190 168 E C 2.137 178.982 176.600 0.408 0.000 0.984 168 E CA 1.438 58.049 56.400 0.352 0.000 0.800 168 E CB -0.032 29.870 29.700 0.338 0.000 0.758 168 E HN 0.454 nan 8.360 nan 0.000 0.448 169 S N -0.085 115.809 115.700 0.323 0.000 2.470 169 S HA -0.011 4.455 4.470 -0.006 0.000 0.225 169 S C 1.214 175.958 174.600 0.242 0.000 1.006 169 S CA 0.428 58.770 58.200 0.237 0.000 0.934 169 S CB 0.075 63.354 63.200 0.133 0.000 0.778 169 S HN 0.214 nan 8.310 nan 0.000 0.517 170 F N 1.277 121.302 119.950 0.126 0.000 2.539 170 F HA 0.391 4.915 4.527 -0.005 0.000 0.277 170 F C 1.464 177.321 175.800 0.096 0.000 0.925 170 F CA 0.215 58.264 58.000 0.081 0.000 1.193 170 F CB -0.541 38.499 39.000 0.067 0.000 1.128 170 F HN -0.028 nan 8.300 nan 0.000 0.740 171 L N -0.650 120.504 121.223 -0.115 0.000 2.005 171 L HA -0.163 4.174 4.340 -0.006 0.000 0.207 171 L C 2.411 179.161 176.870 -0.199 0.000 1.072 171 L CA 1.764 56.434 54.840 -0.284 0.000 0.744 171 L CB -0.853 41.174 42.059 -0.053 0.000 0.895 171 L HN 0.198 nan 8.230 nan 0.000 0.433 172 F N -0.771 119.106 119.950 -0.121 0.000 2.113 172 F HA -0.253 4.270 4.527 -0.006 0.000 0.297 172 F C 2.488 177.977 175.800 -0.520 0.000 1.103 172 F CA 1.370 59.235 58.000 -0.225 0.000 1.248 172 F CB -0.202 38.756 39.000 -0.070 0.000 0.999 172 F HN -0.113 nan 8.300 nan 0.000 0.475 173 Y N 0.020 120.227 120.300 -0.154 0.000 2.256 173 Y HA -0.271 4.275 4.550 -0.006 0.000 0.288 173 Y C 2.661 178.463 175.900 -0.164 0.000 1.155 173 Y CA 1.862 59.854 58.100 -0.180 0.000 1.203 173 Y CB -0.512 38.007 38.460 0.099 0.000 0.980 173 Y HN -0.033 nan 8.280 nan 0.000 0.530 174 S N -0.862 114.764 115.700 -0.124 0.000 2.423 174 S HA -0.136 4.330 4.470 -0.006 0.000 0.231 174 S C 2.190 176.917 174.600 0.212 0.000 1.014 174 S CA 0.942 59.105 58.200 -0.062 0.000 0.965 174 S CB -0.653 62.378 63.200 -0.280 0.000 0.785 174 S HN 0.649 nan 8.310 nan 0.000 0.495 175 G N 0.223 108.999 108.800 -0.040 0.000 2.598 175 G HA2 -0.076 3.880 3.960 -0.006 0.000 0.215 175 G HA3 -0.076 3.880 3.960 -0.006 0.000 0.215 175 G C 0.746 175.815 174.900 0.282 0.000 1.131 175 G CA 0.136 45.269 45.100 0.054 0.000 0.785 175 G HN 0.458 nan 8.290 nan 0.000 0.539 176 F N -0.574 119.611 119.950 0.391 0.000 2.699 176 F HA 0.147 4.671 4.527 -0.005 0.000 0.298 176 F C 1.992 177.985 175.800 0.323 0.000 1.154 176 F CA -1.078 57.127 58.000 0.342 0.000 1.457 176 F CB -0.745 38.406 39.000 0.253 0.000 1.106 176 F HN 0.260 nan 8.300 nan 0.000 0.585 177 Y N 0.693 121.257 120.300 0.441 0.000 2.097 177 Y HA -0.277 4.269 4.550 -0.006 0.000 0.282 177 Y C 2.430 178.433 175.900 0.171 0.000 1.152 177 Y CA 1.894 60.053 58.100 0.098 0.000 1.136 177 Y CB -0.542 37.940 38.460 0.037 0.000 0.975 177 Y HN 0.109 nan 8.280 nan 0.000 0.498 178 L N 0.831 122.394 121.223 0.567 0.000 1.994 178 L HA -0.117 4.220 4.340 -0.006 0.000 0.208 178 L C -0.688 176.392 176.870 0.350 0.000 1.071 178 L CA 1.755 56.938 54.840 0.572 0.000 0.745 178 L CB -1.461 40.958 42.059 0.600 0.000 0.892 178 L HN 0.126 nan 8.230 nan 0.000 0.431 179 P HA -0.170 nan 4.420 nan 0.000 0.218 179 P C 1.745 179.118 177.300 0.121 0.000 1.149 179 P CA 1.567 64.861 63.100 0.323 0.000 0.817 179 P CB -0.183 31.794 31.700 0.461 0.000 0.785 180 M N -1.836 117.779 119.600 0.024 0.000 2.175 180 M HA -0.123 4.354 4.480 -0.006 0.000 0.264 180 M C 2.361 178.512 176.300 -0.248 0.000 1.063 180 M CA 1.402 56.618 55.300 -0.141 0.000 1.119 180 M CB -1.692 30.784 32.600 -0.206 0.000 1.377 180 M HN -0.056 nan 8.290 nan 0.000 0.415 181 Y N 1.389 121.395 120.300 -0.490 0.000 2.114 181 Y HA -0.203 4.343 4.550 -0.006 0.000 0.284 181 Y C 2.225 177.907 175.900 -0.363 0.000 1.143 181 Y CA 1.734 59.462 58.100 -0.620 0.000 1.135 181 Y CB -0.312 37.543 38.460 -1.009 0.000 0.980 181 Y HN 0.051 nan 8.280 nan 0.000 0.499 182 L N -0.896 120.344 121.223 0.028 0.000 2.042 182 L HA -0.273 4.064 4.340 -0.006 0.000 0.210 182 L C 2.814 179.657 176.870 -0.046 0.000 1.076 182 L CA 1.719 56.601 54.840 0.070 0.000 0.749 182 L CB -0.875 41.305 42.059 0.203 0.000 0.893 182 L HN 0.241 nan 8.230 nan 0.000 0.432 183 S N -0.357 115.310 115.700 -0.056 0.000 2.382 183 S HA -0.185 4.282 4.470 -0.006 0.000 0.228 183 S C 2.217 176.731 174.600 -0.145 0.000 1.027 183 S CA 1.547 59.701 58.200 -0.077 0.000 0.991 183 S CB -0.224 62.934 63.200 -0.071 0.000 0.823 183 S HN 0.612 nan 8.310 nan 0.000 0.469 184 S N 0.133 115.691 115.700 -0.235 0.000 2.474 184 S HA 0.069 4.536 4.470 -0.006 0.000 0.235 184 S C 1.502 175.928 174.600 -0.289 0.000 0.997 184 S CA 0.518 58.547 58.200 -0.285 0.000 0.949 184 S CB -0.275 62.688 63.200 -0.395 0.000 0.766 184 S HN 0.390 nan 8.310 nan 0.000 0.517 185 R N 0.805 121.133 120.500 -0.286 0.000 2.427 185 R HA 0.591 4.928 4.340 -0.006 0.000 0.262 185 R C 1.007 177.242 176.300 -0.108 0.000 0.943 185 R CA 0.362 56.333 56.100 -0.215 0.000 1.081 185 R CB -0.369 29.791 30.300 -0.232 0.000 1.166 185 R HN 0.493 nan 8.270 nan 0.000 0.534 186 A N 0.022 122.786 122.820 -0.093 0.000 2.887 186 A HA -0.278 4.039 4.320 -0.006 0.000 0.257 186 A C -0.239 177.338 177.584 -0.012 0.000 1.372 186 A CA 1.245 53.252 52.037 -0.050 0.000 0.879 186 A CB -1.751 17.222 19.000 -0.044 0.000 1.082 186 A HN 0.273 nan 8.150 nan 0.000 0.703 187 K N -0.582 119.821 120.400 0.005 0.000 2.207 187 K HA 0.717 5.033 4.320 -0.006 0.000 0.255 187 K C 0.694 177.348 176.600 0.090 0.000 0.941 187 K CA -0.579 55.742 56.287 0.057 0.000 0.825 187 K CB 1.017 33.564 32.500 0.078 0.000 1.119 187 K HN 0.633 nan 8.250 nan 0.000 0.430 188 L N 2.240 123.540 121.223 0.128 0.000 3.739 188 L HA -0.291 4.045 4.340 -0.006 0.000 0.442 188 L C 1.294 178.223 176.870 0.097 0.000 1.241 188 L CA 0.619 55.553 54.840 0.156 0.000 0.819 188 L CB -2.057 40.147 42.059 0.242 0.000 1.679 188 L HN 0.955 nan 8.230 nan 0.000 0.889 189 T N -5.287 109.298 114.554 0.051 0.000 2.904 189 T HA -0.121 4.226 4.350 -0.006 0.000 0.267 189 T C 1.326 176.023 174.700 -0.005 0.000 1.059 189 T CA 1.419 63.524 62.100 0.009 0.000 1.137 189 T CB -0.087 68.774 68.868 -0.012 0.000 0.879 189 T HN 0.548 nan 8.240 nan 0.000 0.467 190 N N 1.074 119.779 118.700 0.007 0.000 2.171 190 N HA -0.014 4.723 4.740 -0.006 0.000 0.184 190 N C 1.977 177.472 175.510 -0.024 0.000 1.021 190 N CA 1.469 54.510 53.050 -0.016 0.000 0.854 190 N CB -0.542 37.943 38.487 -0.004 0.000 0.994 190 N HN 0.292 nan 8.380 nan 0.000 0.426 191 T N 0.395 114.964 114.554 0.025 0.000 2.699 191 T HA -0.171 4.176 4.350 -0.006 0.000 0.268 191 T C 1.987 176.684 174.700 -0.006 0.000 1.036 191 T CA 1.368 63.491 62.100 0.039 0.000 1.147 191 T CB -0.454 68.520 68.868 0.176 0.000 0.862 191 T HN 0.366 nan 8.240 nan 0.000 0.446 192 A N 1.640 124.467 122.820 0.013 0.000 2.019 192 A HA -0.149 4.168 4.320 -0.006 0.000 0.219 192 A C 2.046 179.545 177.584 -0.142 0.000 1.164 192 A CA 1.627 53.639 52.037 -0.042 0.000 0.644 192 A CB -0.488 18.494 19.000 -0.031 0.000 0.805 192 A HN 0.365 nan 8.150 nan 0.000 0.449 193 D N -0.041 120.270 120.400 -0.148 0.000 2.178 193 D HA -0.073 4.564 4.640 -0.006 0.000 0.202 193 D C 1.823 177.922 176.300 -0.335 0.000 0.974 193 D CA 0.860 54.729 54.000 -0.219 0.000 0.841 193 D CB -0.264 40.433 40.800 -0.172 0.000 0.953 193 D HN 0.538 nan 8.370 nan 0.000 0.478 194 I N 0.930 121.311 120.570 -0.316 0.000 2.179 194 I HA -0.238 3.929 4.170 -0.006 0.000 0.242 194 I C 2.110 177.908 176.117 -0.531 0.000 1.088 194 I CA 0.601 61.628 61.300 -0.454 0.000 1.357 194 I CB -0.076 37.746 38.000 -0.297 0.000 1.051 194 I HN -0.023 nan 8.210 nan 0.000 0.409 195 I N 0.665 121.015 120.570 -0.367 0.000 2.286 195 I HA -0.241 3.926 4.170 -0.006 0.000 0.248 195 I C 2.573 178.374 176.117 -0.526 0.000 1.115 195 I CA 1.516 62.593 61.300 -0.372 0.000 1.392 195 I CB -1.339 36.551 38.000 -0.184 0.000 1.065 195 I HN 0.280 nan 8.210 nan 0.000 0.418 196 R N 0.351 120.576 120.500 -0.457 0.000 2.120 196 R HA -0.096 4.241 4.340 -0.006 0.000 0.234 196 R C 2.327 178.311 176.300 -0.527 0.000 1.123 196 R CA 0.973 56.801 56.100 -0.453 0.000 0.975 196 R CB -0.305 29.795 30.300 -0.333 0.000 0.866 196 R HN 0.358 nan 8.270 nan 0.000 0.446 197 L N 0.300 121.094 121.223 -0.716 0.000 2.093 197 L HA -0.139 4.198 4.340 -0.006 0.000 0.208 197 L C 2.321 178.766 176.870 -0.708 0.000 1.085 197 L CA 1.094 55.350 54.840 -0.973 0.000 0.755 197 L CB -0.330 40.562 42.059 -1.945 0.000 0.904 197 L HN 0.132 nan 8.230 nan 0.000 0.435 198 I N -0.162 120.014 120.570 -0.656 0.000 2.226 198 I HA -0.307 3.860 4.170 -0.006 0.000 0.245 198 I C 2.394 178.253 176.117 -0.430 0.000 1.100 198 I CA 1.502 62.490 61.300 -0.520 0.000 1.374 198 I CB -0.229 37.492 38.000 -0.464 0.000 1.057 198 I HN 0.162 nan 8.210 nan 0.000 0.413 199 I N 0.403 120.618 120.570 -0.591 0.000 2.286 199 I HA -0.299 3.868 4.170 -0.006 0.000 0.248 199 I C 2.769 178.748 176.117 -0.230 0.000 1.115 199 I CA 1.234 62.209 61.300 -0.540 0.000 1.392 199 I CB -0.394 37.174 38.000 -0.720 0.000 1.065 199 I HN 0.184 nan 8.210 nan 0.000 0.418 200 R N 0.862 121.221 120.500 -0.236 0.000 2.127 200 R HA -0.199 4.138 4.340 -0.006 0.000 0.238 200 R C 1.678 177.936 176.300 -0.070 0.000 1.134 200 R CA 1.867 57.891 56.100 -0.126 0.000 0.975 200 R CB -0.093 30.110 30.300 -0.163 0.000 0.865 200 R HN 0.352 nan 8.270 nan 0.000 0.447 201 D N -0.151 120.197 120.400 -0.088 0.000 2.120 201 D HA -0.133 4.504 4.640 -0.006 0.000 0.202 201 D C 1.726 177.773 176.300 -0.420 0.000 0.972 201 D CA 0.968 54.867 54.000 -0.169 0.000 0.837 201 D CB -0.251 40.569 40.800 0.034 0.000 0.989 201 D HN 0.186 nan 8.370 nan 0.000 0.469 202 E N 0.861 120.935 120.200 -0.210 0.000 2.160 202 E HA -0.141 4.205 4.350 -0.006 0.000 0.195 202 E C 1.953 178.697 176.600 0.240 0.000 0.991 202 E CA 0.892 57.285 56.400 -0.012 0.000 0.810 202 E CB -0.236 29.563 29.700 0.165 0.000 0.742 202 E HN 0.003 nan 8.360 nan 0.000 0.466 203 S N -1.184 114.677 115.700 0.267 0.000 2.359 203 S HA -0.141 4.326 4.470 -0.006 0.000 0.224 203 S C 1.921 176.682 174.600 0.268 0.000 1.035 203 S CA 1.429 59.826 58.200 0.329 0.000 1.018 203 S CB -0.305 63.045 63.200 0.249 0.000 0.876 203 S HN 0.200 nan 8.310 nan 0.000 0.448 204 V N 1.677 121.708 119.914 0.195 0.000 2.358 204 V HA -0.141 3.976 4.120 -0.006 0.000 0.246 204 V C 2.087 178.454 176.094 0.455 0.000 1.047 204 V CA 2.124 64.599 62.300 0.292 0.000 1.035 204 V CB -1.101 30.838 31.823 0.193 0.000 0.658 204 V HN 0.638 nan 8.190 nan 0.000 0.452 205 H N 0.235 119.491 119.070 0.310 0.000 2.319 205 H HA -0.140 4.413 4.556 -0.005 0.000 0.299 205 H C 2.401 177.936 175.328 0.346 0.000 1.092 205 H CA 1.102 57.346 56.048 0.327 0.000 1.302 205 H CB -0.309 29.615 29.762 0.270 0.000 1.373 205 H HN 0.512 nan 8.280 nan 0.000 0.497 206 G N -0.093 108.979 108.800 0.453 0.000 2.403 206 G HA2 -0.300 3.657 3.960 -0.006 0.000 0.216 206 G HA3 -0.300 3.657 3.960 -0.006 0.000 0.216 206 G C 1.513 176.607 174.900 0.323 0.000 1.154 206 G CA 0.651 45.959 45.100 0.345 0.000 0.784 206 G HN 0.448 nan 8.290 nan 0.000 0.538 207 Y N 0.332 120.784 120.300 0.254 0.000 2.128 207 Y HA -0.207 4.340 4.550 -0.004 0.000 0.284 207 Y C 2.380 178.468 175.900 0.313 0.000 1.154 207 Y CA 1.717 59.958 58.100 0.234 0.000 1.149 207 Y CB -0.521 38.058 38.460 0.198 0.000 0.976 207 Y HN 0.234 nan 8.280 nan 0.000 0.505 208 Y N 0.179 120.491 120.300 0.019 0.000 2.184 208 Y HA -0.106 4.442 4.550 -0.004 0.000 0.290 208 Y C 2.186 178.147 175.900 0.102 0.000 1.129 208 Y CA 1.811 59.874 58.100 -0.061 0.000 1.144 208 Y CB -0.592 37.966 38.460 0.163 0.000 0.995 208 Y HN 0.158 nan 8.280 nan 0.000 0.513 209 I N -0.097 120.581 120.570 0.179 0.000 2.315 209 I HA -0.207 3.959 4.170 -0.006 0.000 0.248 209 I C 2.606 178.752 176.117 0.048 0.000 1.117 209 I CA 1.322 62.678 61.300 0.094 0.000 1.404 209 I CB -0.896 37.232 38.000 0.213 0.000 1.071 209 I HN 0.363 nan 8.210 nan 0.000 0.419 210 G N 0.235 109.077 108.800 0.070 0.000 2.422 210 G HA2 -0.342 3.614 3.960 -0.006 0.000 0.218 210 G HA3 -0.342 3.614 3.960 -0.006 0.000 0.218 210 G C 1.612 176.528 174.900 0.026 0.000 1.146 210 G CA 0.822 45.956 45.100 0.057 0.000 0.769 210 G HN 0.407 nan 8.290 nan 0.000 0.547 211 Y N 1.754 121.929 120.300 -0.209 0.000 2.097 211 Y HA -0.125 4.423 4.550 -0.003 0.000 0.282 211 Y C 2.689 178.469 175.900 -0.200 0.000 1.152 211 Y CA 2.177 60.122 58.100 -0.259 0.000 1.136 211 Y CB -0.050 38.133 38.460 -0.462 0.000 0.975 211 Y HN 0.001 nan 8.280 nan 0.000 0.498 212 K N -0.429 119.759 120.400 -0.353 0.000 2.097 212 K HA -0.239 4.077 4.320 -0.006 0.000 0.206 212 K C 2.036 178.484 176.600 -0.254 0.000 1.049 212 K CA 1.760 57.816 56.287 -0.386 0.000 0.933 212 K CB -1.129 31.226 32.500 -0.243 0.000 0.717 212 K HN 0.540 nan 8.250 nan 0.000 0.442 213 Y N 2.491 122.649 120.300 -0.236 0.000 2.145 213 Y HA -0.240 4.305 4.550 -0.008 0.000 0.286 213 Y C 2.325 178.072 175.900 -0.256 0.000 1.145 213 Y CA 1.704 59.680 58.100 -0.206 0.000 1.148 213 Y CB -0.222 38.154 38.460 -0.140 0.000 0.981 213 Y HN 0.124 nan 8.280 nan 0.000 0.507 214 Q N -0.381 119.257 119.800 -0.269 0.000 2.096 214 Q HA -0.245 4.091 4.340 -0.006 0.000 0.204 214 Q C 2.195 177.947 176.000 -0.414 0.000 0.982 214 Q CA 1.690 57.276 55.803 -0.361 0.000 0.850 214 Q CB -0.172 28.443 28.738 -0.204 0.000 0.901 214 Q HN 0.583 nan 8.270 nan 0.000 0.422 215 Q N -0.581 118.938 119.800 -0.467 0.000 2.124 215 Q HA -0.111 4.226 4.340 -0.006 0.000 0.202 215 Q C 2.153 177.949 176.000 -0.340 0.000 0.977 215 Q CA 1.586 57.142 55.803 -0.413 0.000 0.850 215 Q CB -0.464 27.961 28.738 -0.523 0.000 0.901 215 Q HN 0.488 nan 8.270 nan 0.000 0.429 216 G N 0.289 108.861 108.800 -0.379 0.000 2.394 216 G HA2 -0.159 3.797 3.960 -0.006 0.000 0.215 216 G HA3 -0.159 3.797 3.960 -0.006 0.000 0.215 216 G C 1.524 176.181 174.900 -0.405 0.000 1.165 216 G CA 0.595 45.487 45.100 -0.346 0.000 0.784 216 G HN 0.289 nan 8.290 nan 0.000 0.535 217 V N 0.248 119.814 119.914 -0.580 0.000 2.809 217 V HA 0.039 4.155 4.120 -0.006 0.000 0.256 217 V C 2.630 178.548 176.094 -0.293 0.000 1.080 217 V CA 1.529 63.517 62.300 -0.519 0.000 1.102 217 V CB -0.240 31.114 31.823 -0.782 0.000 0.705 217 V HN 0.302 nan 8.190 nan 0.000 0.475 218 K N -0.168 120.072 120.400 -0.267 0.000 2.280 218 K HA -0.153 4.164 4.320 -0.006 0.000 0.202 218 K C 1.744 178.265 176.600 -0.131 0.000 1.047 218 K CA 1.079 57.267 56.287 -0.166 0.000 0.942 218 K CB -0.073 32.333 32.500 -0.156 0.000 0.739 218 K HN 0.447 nan 8.250 nan 0.000 0.457 219 K N 0.358 120.667 120.400 -0.152 0.000 2.487 219 K HA 0.101 4.418 4.320 -0.006 0.000 0.192 219 K C 0.392 176.942 176.600 -0.084 0.000 1.027 219 K CA 0.190 56.411 56.287 -0.110 0.000 1.054 219 K CB 0.201 32.631 32.500 -0.116 0.000 0.824 219 K HN 0.042 nan 8.250 nan 0.000 0.510 220 L N 0.675 121.846 121.223 -0.086 0.000 2.358 220 L HA 0.239 4.575 4.340 -0.006 0.000 0.268 220 L C 0.741 177.596 176.870 -0.026 0.000 1.032 220 L CA -0.942 53.870 54.840 -0.047 0.000 0.805 220 L CB 1.448 43.485 42.059 -0.036 0.000 1.253 220 L HN 0.038 nan 8.230 nan 0.000 0.452 221 S N -0.644 115.052 115.700 -0.006 0.000 2.596 221 S HA 0.028 4.495 4.470 -0.006 0.000 0.260 221 S C 0.787 175.389 174.600 0.003 0.000 1.336 221 S CA -0.418 57.780 58.200 -0.004 0.000 0.993 221 S CB 1.135 64.334 63.200 -0.000 0.000 0.923 221 S HN 0.607 nan 8.310 nan 0.000 0.567 222 E N 1.233 121.434 120.200 0.000 0.000 2.085 222 E HA -0.075 4.272 4.350 -0.006 0.000 0.194 222 E C 2.265 178.869 176.600 0.007 0.000 0.994 222 E CA 1.809 58.212 56.400 0.004 0.000 0.801 222 E CB -1.101 28.598 29.700 -0.001 0.000 0.743 222 E HN 0.773 nan 8.360 nan 0.000 0.453 223 A N 0.771 123.593 122.820 0.003 0.000 1.877 223 A HA -0.228 4.088 4.320 -0.006 0.000 0.216 223 A C 2.061 179.650 177.584 0.009 0.000 1.186 223 A CA 1.863 53.899 52.037 -0.001 0.000 0.620 223 A CB -0.577 18.419 19.000 -0.006 0.000 0.822 223 A HN 0.299 nan 8.150 nan 0.000 0.443 224 E N -0.378 119.840 120.200 0.030 0.000 2.106 224 E HA -0.214 4.133 4.350 -0.006 0.000 0.192 224 E C 2.284 178.976 176.600 0.154 0.000 0.984 224 E CA 1.262 57.708 56.400 0.076 0.000 0.806 224 E CB -0.206 29.555 29.700 0.103 0.000 0.750 224 E HN 0.727 nan 8.360 nan 0.000 0.458 225 Q N 0.460 120.322 119.800 0.104 0.000 2.084 225 Q HA -0.167 4.170 4.340 -0.006 0.000 0.202 225 Q C 2.050 178.106 176.000 0.092 0.000 0.978 225 Q CA 0.830 56.705 55.803 0.119 0.000 0.844 225 Q CB 0.040 28.812 28.738 0.056 0.000 0.898 225 Q HN 0.163 nan 8.270 nan 0.000 0.426 226 E N 1.053 121.266 120.200 0.023 0.000 2.153 226 E HA -0.172 4.175 4.350 -0.006 0.000 0.194 226 E C 1.736 178.303 176.600 -0.055 0.000 0.988 226 E CA 0.963 57.340 56.400 -0.039 0.000 0.811 226 E CB 0.038 29.711 29.700 -0.044 0.000 0.746 226 E HN 0.435 nan 8.360 nan 0.000 0.466 227 E N -0.484 119.695 120.200 -0.036 0.000 2.077 227 E HA -0.180 4.166 4.350 -0.006 0.000 0.193 227 E C 1.948 178.482 176.600 -0.110 0.000 0.989 227 E CA 0.865 57.204 56.400 -0.101 0.000 0.800 227 E CB -0.202 29.402 29.700 -0.160 0.000 0.746 227 E HN 0.329 nan 8.360 nan 0.000 0.452 228 Y N 1.072 121.392 120.300 0.034 0.000 2.293 228 Y HA -0.144 4.399 4.550 -0.010 0.000 0.291 228 Y C 2.404 178.371 175.900 0.111 0.000 1.137 228 Y CA 1.209 59.398 58.100 0.147 0.000 1.202 228 Y CB -0.011 38.573 38.460 0.208 0.000 0.990 228 Y HN -0.099 nan 8.280 nan 0.000 0.537 229 K N 0.122 120.528 120.400 0.009 0.000 2.057 229 K HA -0.142 4.175 4.320 -0.006 0.000 0.206 229 K C 2.273 178.488 176.600 -0.641 0.000 1.050 229 K CA 1.066 56.999 56.287 -0.590 0.000 0.935 229 K CB -0.237 31.766 32.500 -0.829 0.000 0.715 229 K HN 0.232 nan 8.250 nan 0.000 0.439 230 A N 0.494 123.119 122.820 -0.324 0.000 1.902 230 A HA -0.200 4.117 4.320 -0.006 0.000 0.217 230 A C 2.043 179.573 177.584 -0.090 0.000 1.181 230 A CA 1.474 53.386 52.037 -0.207 0.000 0.623 230 A CB -0.942 17.994 19.000 -0.107 0.000 0.818 230 A HN 0.622 nan 8.150 nan 0.000 0.443 231 Y N 1.177 121.394 120.300 -0.138 0.000 2.114 231 Y HA -0.253 4.300 4.550 0.005 0.000 0.282 231 Y C 2.514 178.383 175.900 -0.052 0.000 1.165 231 Y CA 2.550 60.599 58.100 -0.085 0.000 1.148 231 Y CB -0.706 37.688 38.460 -0.109 0.000 0.972 231 Y HN 0.279 nan 8.280 nan 0.000 0.504 232 T N 1.115 115.498 114.554 -0.284 0.000 2.708 232 T HA -0.151 4.196 4.350 -0.006 0.000 0.266 232 T C 1.530 176.166 174.700 -0.106 0.000 1.037 232 T CA 1.542 63.455 62.100 -0.312 0.000 1.146 232 T CB -0.511 68.353 68.868 -0.008 0.000 0.865 232 T HN 0.271 nan 8.240 nan 0.000 0.435 233 F N 1.708 121.512 119.950 -0.244 0.000 2.171 233 F HA 0.002 4.527 4.527 -0.002 0.000 0.300 233 F C 2.325 178.028 175.800 -0.161 0.000 1.090 233 F CA 0.590 58.465 58.000 -0.207 0.000 1.293 233 F CB -1.211 37.660 39.000 -0.215 0.000 1.013 233 F HN 0.258 nan 8.300 nan 0.000 0.486 234 D N 0.054 120.471 120.400 0.028 0.000 2.117 234 D HA -0.185 4.452 4.640 -0.006 0.000 0.197 234 D C 2.192 178.477 176.300 -0.026 0.000 0.987 234 D CA 0.790 54.793 54.000 0.005 0.000 0.829 234 D CB -0.108 40.688 40.800 -0.006 0.000 0.961 234 D HN 0.112 nan 8.370 nan 0.000 0.460 235 L N -0.105 121.014 121.223 -0.174 0.000 2.056 235 L HA 0.026 4.363 4.340 -0.006 0.000 0.207 235 L C 2.197 179.009 176.870 -0.097 0.000 1.078 235 L CA 1.610 56.345 54.840 -0.176 0.000 0.749 235 L CB -0.871 40.916 42.059 -0.453 0.000 0.901 235 L HN 0.181 nan 8.230 nan 0.000 0.433 236 M N -1.434 118.098 119.600 -0.113 0.000 2.080 236 M HA -0.280 4.197 4.480 -0.006 0.000 0.260 236 M C 2.192 178.447 176.300 -0.074 0.000 1.068 236 M CA 1.949 57.172 55.300 -0.128 0.000 1.109 236 M CB -0.874 31.645 32.600 -0.136 0.000 1.342 236 M HN 0.367 nan 8.290 nan 0.000 0.405 237 Y N 0.314 120.552 120.300 -0.104 0.000 2.293 237 Y HA -0.208 4.338 4.550 -0.007 0.000 0.291 237 Y C 2.114 178.067 175.900 0.088 0.000 1.137 237 Y CA 2.140 60.234 58.100 -0.010 0.000 1.202 237 Y CB -0.426 37.997 38.460 -0.061 0.000 0.990 237 Y HN 0.407 nan 8.280 nan 0.000 0.537 238 D N -0.038 120.435 120.400 0.122 0.000 2.104 238 D HA -0.200 4.437 4.640 -0.006 0.000 0.194 238 D C 2.151 178.476 176.300 0.041 0.000 0.994 238 D CA 1.582 55.630 54.000 0.079 0.000 0.830 238 D CB -0.328 40.517 40.800 0.075 0.000 0.959 238 D HN 0.402 nan 8.370 nan 0.000 0.452 239 L N -0.471 120.780 121.223 0.046 0.000 2.083 239 L HA -0.187 4.150 4.340 -0.006 0.000 0.209 239 L C 2.434 179.407 176.870 0.172 0.000 1.083 239 L CA 1.004 55.910 54.840 0.109 0.000 0.752 239 L CB -0.567 41.585 42.059 0.156 0.000 0.899 239 L HN 0.161 nan 8.230 nan 0.000 0.433 240 Y N 1.186 121.431 120.300 -0.092 0.000 2.145 240 Y HA -0.271 4.276 4.550 -0.006 0.000 0.286 240 Y C 2.477 178.326 175.900 -0.085 0.000 1.145 240 Y CA 1.753 59.799 58.100 -0.090 0.000 1.148 240 Y CB -0.173 38.080 38.460 -0.345 0.000 0.981 240 Y HN 0.172 nan 8.280 nan 0.000 0.507 241 E N -0.309 119.744 120.200 -0.245 0.000 2.077 241 E HA -0.261 4.086 4.350 -0.006 0.000 0.193 241 E C 1.973 178.485 176.600 -0.147 0.000 0.989 241 E CA 1.288 57.535 56.400 -0.255 0.000 0.800 241 E CB -0.334 29.308 29.700 -0.096 0.000 0.746 241 E HN 0.509 nan 8.360 nan 0.000 0.452 242 N N 0.922 119.588 118.700 -0.056 0.000 2.166 242 N HA -0.214 4.522 4.740 -0.006 0.000 0.186 242 N C 1.728 177.239 175.510 0.001 0.000 1.019 242 N CA 1.328 54.369 53.050 -0.015 0.000 0.856 242 N CB 0.065 38.553 38.487 0.002 0.000 0.993 242 N HN -0.006 nan 8.380 nan 0.000 0.426 243 E N -0.211 119.993 120.200 0.006 0.000 2.208 243 E HA -0.015 4.332 4.350 -0.006 0.000 0.193 243 E C 1.705 178.309 176.600 0.006 0.000 0.988 243 E CA 0.559 56.987 56.400 0.046 0.000 0.828 243 E CB -0.155 29.615 29.700 0.118 0.000 0.763 243 E HN 0.338 nan 8.360 nan 0.000 0.478 244 I N 1.041 121.507 120.570 -0.173 0.000 2.179 244 I HA -0.236 3.931 4.170 -0.006 0.000 0.242 244 I C 2.355 178.441 176.117 -0.051 0.000 1.088 244 I CA 1.574 62.762 61.300 -0.186 0.000 1.357 244 I CB -1.013 36.782 38.000 -0.341 0.000 1.051 244 I HN 0.351 nan 8.210 nan 0.000 0.409 245 E N 0.140 120.326 120.200 -0.024 0.000 2.051 245 E HA -0.292 4.055 4.350 -0.006 0.000 0.192 245 E C 2.408 179.050 176.600 0.070 0.000 0.991 245 E CA 1.223 57.633 56.400 0.016 0.000 0.799 245 E CB -0.310 29.402 29.700 0.020 0.000 0.748 245 E HN 0.411 nan 8.360 nan 0.000 0.449 246 Y N 1.308 121.592 120.300 -0.026 0.000 2.165 246 Y HA -0.251 4.297 4.550 -0.004 0.000 0.286 246 Y C 2.348 178.256 175.900 0.013 0.000 1.155 246 Y CA 2.246 60.345 58.100 -0.002 0.000 1.164 246 Y CB -0.554 37.903 38.460 -0.004 0.000 0.978 246 Y HN 0.042 nan 8.280 nan 0.000 0.513 247 T N 0.127 114.752 114.554 0.119 0.000 2.777 247 T HA -0.173 4.174 4.350 -0.006 0.000 0.266 247 T C 1.628 176.375 174.700 0.077 0.000 1.040 247 T CA 1.687 63.871 62.100 0.141 0.000 1.141 247 T CB -0.224 68.730 68.868 0.143 0.000 0.868 247 T HN 0.449 nan 8.240 nan 0.000 0.444 248 E N 0.903 121.110 120.200 0.012 0.000 2.058 248 E HA -0.177 4.170 4.350 -0.006 0.000 0.194 248 E C 2.054 178.609 176.600 -0.076 0.000 0.997 248 E CA 1.352 57.740 56.400 -0.021 0.000 0.801 248 E CB -0.133 29.553 29.700 -0.024 0.000 0.746 248 E HN 0.387 nan 8.360 nan 0.000 0.450 249 D N 0.264 120.599 120.400 -0.108 0.000 2.144 249 D HA -0.117 4.519 4.640 -0.006 0.000 0.199 249 D C 1.851 177.986 176.300 -0.274 0.000 0.984 249 D CA 0.736 54.645 54.000 -0.152 0.000 0.834 249 D CB -0.012 40.725 40.800 -0.105 0.000 0.955 249 D HN 0.134 nan 8.370 nan 0.000 0.465 250 I N -0.545 119.769 120.570 -0.427 0.000 2.333 250 I HA -0.190 3.977 4.170 -0.006 0.000 0.246 250 I C 1.336 177.031 176.117 -0.704 0.000 1.106 250 I CA 1.155 62.038 61.300 -0.696 0.000 1.411 250 I CB -0.469 36.890 38.000 -1.067 0.000 1.082 250 I HN 0.051 nan 8.210 nan 0.000 0.420 251 Y N -0.032 120.087 120.300 -0.301 0.000 2.445 251 Y HA 0.110 4.656 4.550 -0.006 0.000 0.247 251 Y C 1.899 177.616 175.900 -0.306 0.000 1.129 251 Y CA -0.428 57.465 58.100 -0.345 0.000 1.251 251 Y CB -0.141 38.178 38.460 -0.235 0.000 1.176 251 Y HN 0.060 nan 8.280 nan 0.000 0.522 252 D N 0.634 120.970 120.400 -0.107 0.000 2.117 252 D HA -0.172 4.464 4.640 -0.006 0.000 0.197 252 D C 1.452 177.668 176.300 -0.140 0.000 0.987 252 D CA 1.587 55.529 54.000 -0.096 0.000 0.829 252 D CB -0.062 40.688 40.800 -0.083 0.000 0.961 252 D HN 0.267 nan 8.370 nan 0.000 0.460 253 D N -0.038 120.244 120.400 -0.196 0.000 2.117 253 D HA -0.086 4.551 4.640 -0.006 0.000 0.197 253 D C 2.265 178.424 176.300 -0.235 0.000 0.987 253 D CA 0.414 54.295 54.000 -0.198 0.000 0.829 253 D CB -0.254 40.412 40.800 -0.224 0.000 0.961 253 D HN 0.233 nan 8.370 nan 0.000 0.460 254 L N -0.502 120.491 121.223 -0.382 0.000 2.201 254 L HA 0.014 4.351 4.340 -0.006 0.000 0.212 254 L C 1.552 178.236 176.870 -0.309 0.000 1.105 254 L CA 0.907 55.422 54.840 -0.542 0.000 0.775 254 L CB -0.259 41.020 42.059 -1.300 0.000 0.913 254 L HN 0.201 nan 8.230 nan 0.000 0.440 255 G N -2.011 106.680 108.800 -0.181 0.000 2.132 255 G HA2 -0.226 3.731 3.960 -0.006 0.000 0.228 255 G HA3 -0.226 3.731 3.960 -0.006 0.000 0.228 255 G C 0.087 175.107 174.900 0.200 0.000 1.000 255 G CA 0.020 45.134 45.100 0.023 0.000 0.693 255 G HN 0.304 nan 8.290 nan 0.000 0.515 256 W N 0.239 121.465 121.300 -0.123 0.000 3.278 256 W HA 0.284 4.940 4.660 -0.006 0.000 0.308 256 W C 1.910 178.232 176.519 -0.329 0.000 1.253 256 W CA 0.535 57.732 57.345 -0.246 0.000 1.759 256 W CB -1.099 28.132 29.460 -0.382 0.000 1.093 256 W HN 0.214 nan 8.180 nan 0.000 0.648 257 T N 0.819 115.370 114.554 -0.005 0.000 2.665 257 T HA -0.222 4.125 4.350 -0.006 0.000 0.268 257 T C 1.610 176.247 174.700 -0.105 0.000 1.035 257 T CA 1.956 64.009 62.100 -0.078 0.000 1.151 257 T CB -0.023 68.838 68.868 -0.012 0.000 0.862 257 T HN 0.045 nan 8.240 nan 0.000 0.438 258 E N 0.988 121.161 120.200 -0.046 0.000 2.077 258 E HA -0.141 4.206 4.350 -0.006 0.000 0.193 258 E C 2.098 178.668 176.600 -0.050 0.000 0.989 258 E CA 1.178 57.560 56.400 -0.031 0.000 0.800 258 E CB -0.507 29.195 29.700 0.003 0.000 0.746 258 E HN 0.476 nan 8.360 nan 0.000 0.452 259 D N 0.143 120.499 120.400 -0.073 0.000 2.183 259 D HA -0.088 4.548 4.640 -0.006 0.000 0.203 259 D C 1.943 178.130 176.300 -0.187 0.000 0.969 259 D CA 0.460 54.427 54.000 -0.055 0.000 0.842 259 D CB 0.225 41.050 40.800 0.042 0.000 0.957 259 D HN -0.067 nan 8.370 nan 0.000 0.484 260 V N 0.570 120.166 119.914 -0.530 0.000 2.343 260 V HA -0.215 3.902 4.120 -0.006 0.000 0.247 260 V C 2.322 178.335 176.094 -0.136 0.000 1.051 260 V CA 1.590 63.514 62.300 -0.626 0.000 1.036 260 V CB -0.401 30.855 31.823 -0.945 0.000 0.654 260 V HN 0.205 nan 8.190 nan 0.000 0.451 261 K N -0.181 120.161 120.400 -0.098 0.000 2.097 261 K HA -0.128 4.189 4.320 -0.006 0.000 0.206 261 K C 2.384 179.018 176.600 0.057 0.000 1.049 261 K CA 1.199 57.487 56.287 0.002 0.000 0.933 261 K CB -0.228 32.267 32.500 -0.008 0.000 0.717 261 K HN 0.406 nan 8.250 nan 0.000 0.442 262 R N -0.190 120.347 120.500 0.061 0.000 2.096 262 R HA -0.120 4.217 4.340 -0.006 0.000 0.235 262 R C 2.169 178.601 176.300 0.220 0.000 1.127 262 R CA 1.217 57.379 56.100 0.103 0.000 0.968 262 R CB -0.314 30.043 30.300 0.096 0.000 0.861 262 R HN 0.151 nan 8.270 nan 0.000 0.440 263 F N 1.669 121.658 119.950 0.065 0.000 2.186 263 F HA -0.075 4.449 4.527 -0.004 0.000 0.299 263 F C 1.864 177.800 175.800 0.227 0.000 1.090 263 F CA 1.039 59.131 58.000 0.153 0.000 1.307 263 F CB -0.283 38.814 39.000 0.163 0.000 1.019 263 F HN -0.094 nan 8.300 nan 0.000 0.489 264 L N -0.285 121.051 121.223 0.188 0.000 2.012 264 L HA -0.256 4.081 4.340 -0.006 0.000 0.210 264 L C 2.632 179.664 176.870 0.269 0.000 1.073 264 L CA 1.679 56.668 54.840 0.248 0.000 0.748 264 L CB -0.717 41.543 42.059 0.335 0.000 0.891 264 L HN 0.050 nan 8.230 nan 0.000 0.431 265 R N -1.292 119.214 120.500 0.010 0.000 2.090 265 R HA -0.180 4.157 4.340 -0.006 0.000 0.228 265 R C 2.280 178.585 176.300 0.008 0.000 1.110 265 R CA 1.328 57.214 56.100 -0.356 0.000 0.973 265 R CB -0.468 29.385 30.300 -0.746 0.000 0.869 265 R HN 0.284 nan 8.270 nan 0.000 0.440 266 Y N 2.283 122.589 120.300 0.009 0.000 2.097 266 Y HA -0.255 4.292 4.550 -0.005 0.000 0.282 266 Y C 1.846 177.767 175.900 0.035 0.000 1.152 266 Y CA 1.717 59.855 58.100 0.064 0.000 1.136 266 Y CB -0.146 38.408 38.460 0.156 0.000 0.975 266 Y HN 0.012 nan 8.280 nan 0.000 0.498 267 N N 0.413 119.202 118.700 0.148 0.000 2.244 267 N HA -0.123 4.614 4.740 -0.006 0.000 0.183 267 N C 1.929 177.547 175.510 0.180 0.000 1.016 267 N CA 1.186 54.277 53.050 0.070 0.000 0.866 267 N CB -0.677 37.806 38.487 -0.007 0.000 0.980 267 N HN 0.537 nan 8.380 nan 0.000 0.430 268 A N 1.525 124.489 122.820 0.241 0.000 1.877 268 A HA -0.143 4.173 4.320 -0.006 0.000 0.216 268 A C 2.077 179.668 177.584 0.013 0.000 1.186 268 A CA 1.456 53.507 52.037 0.022 0.000 0.620 268 A CB -0.497 18.475 19.000 -0.046 0.000 0.822 268 A HN 0.201 nan 8.150 nan 0.000 0.443 269 N N -0.359 118.360 118.700 0.031 0.000 2.188 269 N HA -0.131 4.606 4.740 -0.006 0.000 0.184 269 N C 1.644 177.117 175.510 -0.061 0.000 1.018 269 N CA 1.661 54.702 53.050 -0.015 0.000 0.858 269 N CB -0.294 38.179 38.487 -0.022 0.000 0.989 269 N HN 0.628 nan 8.380 nan 0.000 0.426 270 K N 0.803 121.122 120.400 -0.135 0.000 2.057 270 K HA 0.075 4.392 4.320 -0.006 0.000 0.206 270 K C 1.810 178.388 176.600 -0.038 0.000 1.050 270 K CA 1.187 57.392 56.287 -0.137 0.000 0.935 270 K CB -0.269 32.080 32.500 -0.252 0.000 0.715 270 K HN 0.091 nan 8.250 nan 0.000 0.439 271 A N 0.884 123.706 122.820 0.003 0.000 1.902 271 A HA -0.113 4.204 4.320 -0.006 0.000 0.217 271 A C 2.138 179.754 177.584 0.053 0.000 1.181 271 A CA 1.564 53.633 52.037 0.053 0.000 0.623 271 A CB -0.734 18.330 19.000 0.106 0.000 0.818 271 A HN 0.330 nan 8.150 nan 0.000 0.443 272 L N -0.208 121.054 121.223 0.063 0.000 2.083 272 L HA -0.208 4.129 4.340 -0.006 0.000 0.209 272 L C 2.265 179.208 176.870 0.122 0.000 1.083 272 L CA 1.165 56.095 54.840 0.150 0.000 0.752 272 L CB -0.687 41.484 42.059 0.186 0.000 0.899 272 L HN 0.360 nan 8.230 nan 0.000 0.433 273 N N 0.181 118.924 118.700 0.072 0.000 2.120 273 N HA -0.169 4.568 4.740 -0.006 0.000 0.188 273 N C 1.584 177.125 175.510 0.053 0.000 1.024 273 N CA 1.141 54.227 53.050 0.060 0.000 0.852 273 N CB -0.567 37.941 38.487 0.035 0.000 1.003 273 N HN 0.298 nan 8.380 nan 0.000 0.424 274 N N 0.722 119.458 118.700 0.060 0.000 2.289 274 N HA -0.054 4.683 4.740 -0.006 0.000 0.184 274 N C 1.308 176.837 175.510 0.033 0.000 1.016 274 N CA 0.464 53.566 53.050 0.086 0.000 0.872 274 N CB -0.144 38.407 38.487 0.108 0.000 0.973 274 N HN 0.330 nan 8.380 nan 0.000 0.433 275 L N -1.045 120.155 121.223 -0.038 0.000 2.592 275 L HA 0.231 4.568 4.340 -0.006 0.000 0.227 275 L C 1.106 177.764 176.870 -0.355 0.000 1.127 275 L CA 0.138 54.890 54.840 -0.146 0.000 0.884 275 L CB -0.011 41.890 42.059 -0.264 0.000 1.065 275 L HN 0.175 nan 8.230 nan 0.000 0.457 276 G N -1.243 107.418 108.800 -0.232 0.000 2.141 276 G HA2 -0.273 3.684 3.960 -0.006 0.000 0.231 276 G HA3 -0.273 3.684 3.960 -0.006 0.000 0.231 276 G C -0.262 174.543 174.900 -0.158 0.000 0.984 276 G CA -0.451 44.514 45.100 -0.225 0.000 0.660 276 G HN 0.173 nan 8.290 nan 0.000 0.525 277 Y N 1.055 121.432 120.300 0.128 0.000 2.509 277 Y HA 0.605 5.150 4.550 -0.008 0.000 0.341 277 Y C 0.676 176.661 175.900 0.142 0.000 1.038 277 Y CA -1.848 56.346 58.100 0.157 0.000 1.089 277 Y CB 0.937 39.549 38.460 0.254 0.000 1.241 277 Y HN 0.288 nan 8.280 nan 0.000 0.468 278 E N 0.874 121.270 120.200 0.325 0.000 2.410 278 E HA 0.286 4.633 4.350 -0.006 0.000 0.255 278 E C 0.156 176.813 176.600 0.094 0.000 1.194 278 E CA -0.276 56.224 56.400 0.167 0.000 0.955 278 E CB 0.598 30.369 29.700 0.119 0.000 0.988 278 E HN 0.738 nan 8.360 nan 0.000 0.461 279 G N 0.205 108.998 108.800 -0.011 0.000 2.507 279 G HA2 0.273 4.230 3.960 -0.006 0.000 0.271 279 G HA3 0.273 4.230 3.960 -0.006 0.000 0.271 279 G C 0.277 174.994 174.900 -0.304 0.000 1.189 279 G CA -0.644 44.393 45.100 -0.105 0.000 0.859 279 G HN 0.380 nan 8.290 nan 0.000 0.542 280 L N -0.234 120.689 121.223 -0.501 0.000 2.418 280 L HA 0.391 4.728 4.340 -0.006 0.000 0.218 280 L C 0.098 176.426 176.870 -0.902 0.000 1.125 280 L CA 0.270 54.604 54.840 -0.843 0.000 0.835 280 L CB -0.745 40.641 42.059 -1.122 0.000 0.953 280 L HN 0.346 nan 8.230 nan 0.000 0.454 281 F N -0.261 119.575 119.950 -0.190 0.000 2.508 281 F HA 0.496 5.020 4.527 -0.005 0.000 0.325 281 F C -1.828 173.928 175.800 -0.073 0.000 1.090 281 F CA -2.988 54.937 58.000 -0.124 0.000 0.945 281 F CB 0.280 39.211 39.000 -0.115 0.000 1.156 281 F HN -0.212 nan 8.300 nan 0.000 0.463 282 P HA 0.060 nan 4.420 nan 0.000 0.267 282 P C 0.687 178.052 177.300 0.108 0.000 1.200 282 P CA 0.142 63.290 63.100 0.081 0.000 0.772 282 P CB 0.536 32.277 31.700 0.068 0.000 0.855 283 T N 0.364 114.967 114.554 0.082 0.000 2.849 283 T HA -0.161 4.186 4.350 -0.006 0.000 0.270 283 T C 1.109 175.871 174.700 0.103 0.000 1.066 283 T CA 1.870 64.026 62.100 0.093 0.000 1.130 283 T CB -0.693 68.220 68.868 0.075 0.000 0.864 283 T HN 0.646 nan 8.240 nan 0.000 0.481 284 D N 1.347 121.799 120.400 0.086 0.000 2.378 284 D HA -0.081 4.556 4.640 -0.006 0.000 0.227 284 D C 1.292 177.643 176.300 0.084 0.000 1.012 284 D CA 0.546 54.594 54.000 0.080 0.000 0.905 284 D CB -0.354 40.483 40.800 0.063 0.000 0.895 284 D HN 0.396 nan 8.370 nan 0.000 0.532 285 E N -0.512 119.746 120.200 0.096 0.000 2.465 285 E HA 0.024 4.371 4.350 -0.006 0.000 0.191 285 E C 0.643 177.284 176.600 0.068 0.000 1.053 285 E CA 0.477 56.925 56.400 0.080 0.000 0.869 285 E CB 0.297 30.055 29.700 0.097 0.000 0.977 285 E HN 0.424 nan 8.360 nan 0.000 0.483 286 T N -2.146 112.479 114.554 0.118 0.000 3.182 286 T HA 0.186 4.533 4.350 -0.006 0.000 0.277 286 T C 0.493 175.322 174.700 0.215 0.000 1.013 286 T CA -0.562 61.651 62.100 0.190 0.000 0.900 286 T CB -0.006 69.025 68.868 0.271 0.000 1.098 286 T HN -0.137 nan 8.240 nan 0.000 0.543 287 K N 2.291 122.772 120.400 0.134 0.000 2.449 287 K HA 0.310 4.627 4.320 -0.006 0.000 0.237 287 K C 0.290 176.931 176.600 0.068 0.000 1.265 287 K CA -0.275 56.070 56.287 0.098 0.000 1.193 287 K CB 0.207 32.750 32.500 0.071 0.000 1.515 287 K HN 0.310 nan 8.250 nan 0.000 0.259 288 V N 2.213 122.166 119.914 0.066 0.000 2.872 288 V HA -0.065 4.051 4.120 -0.006 0.000 0.307 288 V C 0.471 176.551 176.094 -0.023 0.000 1.072 288 V CA -0.098 62.226 62.300 0.040 0.000 1.148 288 V CB 0.859 32.718 31.823 0.061 0.000 0.954 288 V HN 0.774 nan 8.190 nan 0.000 0.490 289 S N 5.912 121.600 115.700 -0.020 0.000 2.552 289 S HA 0.164 4.631 4.470 -0.006 0.000 0.289 289 S C -1.567 172.973 174.600 -0.100 0.000 1.304 289 S CA -0.277 57.893 58.200 -0.050 0.000 1.063 289 S CB 0.575 63.748 63.200 -0.044 0.000 0.848 289 S HN 0.760 nan 8.310 nan 0.000 0.499 290 P HA -0.216 nan 4.420 nan 0.000 0.218 290 P C 1.715 178.940 177.300 -0.126 0.000 1.154 290 P CA 2.177 65.224 63.100 -0.088 0.000 0.872 290 P CB -0.230 31.432 31.700 -0.064 0.000 0.790 291 A N -0.598 122.129 122.820 -0.154 0.000 1.892 291 A HA -0.227 4.089 4.320 -0.006 0.000 0.218 291 A C 2.161 179.601 177.584 -0.240 0.000 1.188 291 A CA 1.761 53.679 52.037 -0.198 0.000 0.631 291 A CB -1.523 17.328 19.000 -0.247 0.000 0.822 291 A HN 0.068 nan 8.150 nan 0.000 0.447 292 I N -0.235 120.161 120.570 -0.290 0.000 2.202 292 I HA -0.205 3.961 4.170 -0.006 0.000 0.242 292 I C 2.531 178.484 176.117 -0.273 0.000 1.091 292 I CA 1.136 62.209 61.300 -0.379 0.000 1.368 292 I CB -1.285 36.385 38.000 -0.550 0.000 1.058 292 I HN 0.307 nan 8.210 nan 0.000 0.410 293 L N 0.806 121.900 121.223 -0.215 0.000 2.079 293 L HA -0.242 4.095 4.340 -0.006 0.000 0.210 293 L C 2.795 179.618 176.870 -0.079 0.000 1.081 293 L CA 2.029 56.791 54.840 -0.130 0.000 0.752 293 L CB -0.535 41.451 42.059 -0.122 0.000 0.896 293 L HN 0.396 nan 8.230 nan 0.000 0.433 294 S N -1.220 114.420 115.700 -0.100 0.000 2.395 294 S HA -0.131 4.335 4.470 -0.006 0.000 0.225 294 S C 2.091 176.637 174.600 -0.090 0.000 1.027 294 S CA 0.826 58.980 58.200 -0.077 0.000 0.965 294 S CB -0.387 62.766 63.200 -0.078 0.000 0.812 294 S HN 0.500 nan 8.310 nan 0.000 0.482 295 S N 1.315 116.938 115.700 -0.129 0.000 2.481 295 S HA 0.059 4.526 4.470 -0.006 0.000 0.231 295 S C 1.519 176.045 174.600 -0.123 0.000 0.996 295 S CA 0.487 58.607 58.200 -0.134 0.000 0.942 295 S CB -0.676 62.422 63.200 -0.171 0.000 0.768 295 S HN 0.374 nan 8.310 nan 0.000 0.520 296 L N 2.400 123.563 121.223 -0.100 0.000 1.890 296 L HA 0.139 4.476 4.340 -0.006 0.000 0.219 296 L C 1.332 178.172 176.870 -0.049 0.000 1.104 296 L CA 2.061 56.866 54.840 -0.057 0.000 0.792 296 L CB -1.256 40.831 42.059 0.047 0.000 0.887 296 L HN 0.728 nan 8.230 nan 0.000 0.432 297 S N 0.000 115.709 115.700 0.015 0.000 2.498 297 S HA 0.000 4.467 4.470 -0.006 0.000 0.327 297 S CA 0.000 58.208 58.200 0.013 0.000 1.107 297 S CB 0.000 63.186 63.200 -0.024 0.000 0.593 297 S HN 0.000 nan 8.310 nan 0.000 0.517