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_B 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 0.000 174.505 174.600 -0.158 0.000 1.055 2 S CA 0.000 58.148 58.200 -0.087 0.000 1.107 2 S CB 0.000 63.162 63.200 -0.063 0.000 0.593 3 N N 2.884 121.421 118.700 -0.272 0.000 2.262 3 N HA 0.275 5.018 4.740 0.005 0.000 0.295 3 N C 0.525 175.754 175.510 -0.468 0.000 1.161 3 N CA -0.643 52.094 53.050 -0.523 0.000 0.767 3 N CB 1.882 39.656 38.487 -1.189 0.000 1.499 3 N HN 0.877 nan 8.380 nan 0.000 0.476 4 E N 0.816 120.776 120.200 -0.400 0.000 2.204 4 E HA -0.207 4.146 4.350 0.005 0.000 0.195 4 E C 0.561 177.104 176.600 -0.095 0.000 0.990 4 E CA 1.482 57.779 56.400 -0.172 0.000 0.821 4 E CB -0.085 29.567 29.700 -0.080 0.000 0.750 4 E HN 0.731 nan 8.360 nan 0.000 0.477 5 Y N -1.559 118.762 120.300 0.034 0.000 2.466 5 Y HA 0.268 4.821 4.550 0.005 0.000 0.272 5 Y C 1.214 177.183 175.900 0.115 0.000 1.169 5 Y CA -0.241 57.898 58.100 0.064 0.000 1.285 5 Y CB 0.034 38.511 38.460 0.029 0.000 1.078 5 Y HN -0.129 nan 8.280 nan 0.000 0.523 6 D N 1.689 122.129 120.400 0.067 0.000 2.104 6 D HA -0.220 4.423 4.640 0.005 0.000 0.194 6 D C 1.890 178.276 176.300 0.144 0.000 0.994 6 D CA 1.666 55.735 54.000 0.114 0.000 0.830 6 D CB -0.140 40.658 40.800 -0.004 0.000 0.959 6 D HN 0.596 nan 8.370 nan 0.000 0.452 7 E N -0.650 119.624 120.200 0.123 0.000 2.072 7 E HA -0.185 4.168 4.350 0.005 0.000 0.191 7 E C 2.084 178.792 176.600 0.178 0.000 0.985 7 E CA 0.430 56.900 56.400 0.117 0.000 0.801 7 E CB -0.114 29.640 29.700 0.091 0.000 0.750 7 E HN 0.327 nan 8.360 nan 0.000 0.452 8 Y N 1.546 121.928 120.300 0.137 0.000 2.053 8 Y HA -0.270 4.282 4.550 0.004 0.000 0.277 8 Y C 2.123 178.176 175.900 0.255 0.000 1.159 8 Y CA 2.165 60.377 58.100 0.187 0.000 1.125 8 Y CB -0.334 38.173 38.460 0.079 0.000 0.969 8 Y HN 0.007 nan 8.280 nan 0.000 0.492 9 I N 0.132 120.873 120.570 0.284 0.000 2.264 9 I HA -0.355 3.818 4.170 0.005 0.000 0.248 9 I C 2.621 178.781 176.117 0.071 0.000 1.111 9 I CA 1.259 62.657 61.300 0.162 0.000 1.382 9 I CB -0.869 37.266 38.000 0.225 0.000 1.060 9 I HN 0.396 nan 8.210 nan 0.000 0.418 10 A N 0.538 123.401 122.820 0.073 0.000 2.019 10 A HA -0.166 4.156 4.320 0.005 0.000 0.219 10 A C 1.924 179.485 177.584 -0.038 0.000 1.164 10 A CA 1.503 53.553 52.037 0.022 0.000 0.644 10 A CB -0.511 18.506 19.000 0.029 0.000 0.805 10 A HN 0.459 nan 8.150 nan 0.000 0.449 11 N N -0.892 117.766 118.700 -0.070 0.000 2.336 11 N HA 0.013 4.756 4.740 0.005 0.000 0.189 11 N C -0.657 174.526 175.510 -0.545 0.000 1.113 11 N CA 0.339 53.246 53.050 -0.238 0.000 0.858 11 N CB 0.127 38.476 38.487 -0.230 0.000 0.970 11 N HN 0.605 nan 8.380 nan 0.000 0.471 12 H N -0.916 118.001 119.070 -0.255 0.000 2.380 12 H HA 0.143 4.702 4.556 0.004 0.000 0.231 12 H C 0.969 176.213 175.328 -0.140 0.000 1.415 12 H CA -0.266 55.625 56.048 -0.261 0.000 1.433 12 H CB 0.496 29.962 29.762 -0.493 0.000 1.544 12 H HN 0.028 nan 8.280 nan 0.000 0.503 13 T N -2.895 111.626 114.554 -0.056 0.000 3.067 13 T HA -0.009 4.344 4.350 0.005 0.000 0.261 13 T C 0.730 175.425 174.700 -0.009 0.000 1.110 13 T CA -0.116 61.971 62.100 -0.021 0.000 1.113 13 T CB 0.181 69.030 68.868 -0.030 0.000 0.917 13 T HN 0.195 nan 8.240 nan 0.000 0.499 14 D N 3.404 123.796 120.400 -0.012 0.000 2.382 14 D HA 0.324 4.966 4.640 0.005 0.000 0.240 14 D C -2.209 174.098 176.300 0.011 0.000 1.146 14 D CA -1.488 52.510 54.000 -0.004 0.000 0.897 14 D CB 0.318 41.114 40.800 -0.007 0.000 1.197 14 D HN 0.213 nan 8.370 nan 0.000 0.432 15 P HA 0.064 nan 4.420 nan 0.000 0.269 15 P C -0.592 176.714 177.300 0.010 0.000 1.209 15 P CA -0.362 62.742 63.100 0.007 0.000 0.776 15 P CB 0.467 32.166 31.700 -0.002 0.000 0.876 16 V N 3.322 123.244 119.914 0.013 0.000 2.530 16 V HA 0.138 4.261 4.120 0.005 0.000 0.282 16 V C 0.718 176.808 176.094 -0.007 0.000 1.048 16 V CA 0.011 62.317 62.300 0.009 0.000 0.997 16 V CB 0.105 31.935 31.823 0.012 0.000 0.987 16 V HN 0.452 nan 8.190 nan 0.000 0.477 17 K N 3.158 123.547 120.400 -0.018 0.000 2.164 17 K HA 0.766 5.089 4.320 0.005 0.000 0.258 17 K C -0.218 176.356 176.600 -0.043 0.000 0.951 17 K CA -0.478 55.789 56.287 -0.033 0.000 0.844 17 K CB 2.003 34.475 32.500 -0.047 0.000 1.099 17 K HN 0.782 nan 8.250 nan 0.000 0.435 18 A N 2.968 125.762 122.820 -0.042 0.000 2.327 18 A HA 0.311 4.634 4.320 0.005 0.000 0.283 18 A C -0.146 177.391 177.584 -0.079 0.000 1.127 18 A CA -0.647 51.364 52.037 -0.044 0.000 0.810 18 A CB 0.192 19.180 19.000 -0.021 0.000 1.066 18 A HN 0.886 nan 8.150 nan 0.000 0.492 19 I N 2.039 122.546 120.570 -0.104 0.000 2.618 19 I HA 0.070 4.243 4.170 0.005 0.000 0.284 19 I C -0.179 175.871 176.117 -0.111 0.000 1.146 19 I CA 0.022 61.194 61.300 -0.213 0.000 1.425 19 I CB 0.382 38.208 38.000 -0.291 0.000 1.383 19 I HN 0.686 nan 8.210 nan 0.000 0.562 20 N N 7.046 125.660 118.700 -0.143 0.000 2.524 20 N HA 0.181 4.924 4.740 0.005 0.000 0.261 20 N C -0.600 174.962 175.510 0.086 0.000 0.998 20 N CA -0.517 52.541 53.050 0.014 0.000 0.915 20 N CB 0.633 39.127 38.487 0.010 0.000 1.187 20 N HN 0.590 nan 8.380 nan 0.000 0.507 21 W N 2.009 123.345 121.300 0.060 0.000 3.256 21 W HA 0.217 4.880 4.660 0.005 0.000 0.269 21 W C 1.547 178.047 176.519 -0.032 0.000 1.310 21 W CA -0.311 57.050 57.345 0.028 0.000 1.673 21 W CB -0.024 29.402 29.460 -0.056 0.000 1.115 21 W HN 0.575 nan 8.180 nan 0.000 0.686 22 N N -0.038 118.753 118.700 0.152 0.000 2.467 22 N HA -0.025 4.718 4.740 0.005 0.000 0.184 22 N C -0.529 174.999 175.510 0.030 0.000 1.106 22 N CA 0.584 53.681 53.050 0.079 0.000 0.892 22 N CB 0.267 38.791 38.487 0.060 0.000 0.969 22 N HN -0.221 nan 8.380 nan 0.000 0.454 23 V N 2.022 121.942 119.914 0.010 0.000 2.443 23 V HA 0.386 4.509 4.120 0.005 0.000 0.293 23 V C -0.832 175.192 176.094 -0.117 0.000 1.021 23 V CA -0.754 61.531 62.300 -0.025 0.000 0.848 23 V CB 1.807 33.630 31.823 0.001 0.000 0.998 23 V HN -0.030 nan 8.190 nan 0.000 0.424 24 I N 6.683 127.150 120.570 -0.170 0.000 2.464 24 I HA 0.340 4.513 4.170 0.005 0.000 0.277 24 I C -1.465 174.562 176.117 -0.150 0.000 1.040 24 I CA -1.833 59.265 61.300 -0.337 0.000 1.153 24 I CB 1.448 39.266 38.000 -0.303 0.000 1.274 24 I HN 0.428 nan 8.210 nan 0.000 0.469 25 P HA -0.087 nan 4.420 nan 0.000 0.218 25 P C 0.159 177.459 177.300 -0.001 0.000 1.148 25 P CA 1.319 64.409 63.100 -0.018 0.000 0.822 25 P CB 0.360 32.068 31.700 0.014 0.000 0.784 26 D N -1.054 119.344 120.400 -0.003 0.000 2.421 26 D HA 0.011 4.654 4.640 0.005 0.000 0.254 26 D C 0.915 177.240 176.300 0.042 0.000 1.238 26 D CA -0.341 53.694 54.000 0.058 0.000 0.919 26 D CB 0.979 41.856 40.800 0.129 0.000 1.152 26 D HN 0.150 nan 8.370 nan 0.000 0.552 27 E N 2.842 123.063 120.200 0.036 0.000 2.219 27 E HA -0.293 4.060 4.350 0.005 0.000 0.198 27 E C 1.121 177.760 176.600 0.065 0.000 0.998 27 E CA 0.969 57.389 56.400 0.034 0.000 0.818 27 E CB 0.202 29.922 29.700 0.033 0.000 0.741 27 E HN 0.076 nan 8.360 nan 0.000 0.477 28 K N 1.139 121.586 120.400 0.078 0.000 2.209 28 K HA -0.141 4.182 4.320 0.005 0.000 0.204 28 K C 1.452 178.159 176.600 0.178 0.000 1.048 28 K CA 1.714 58.050 56.287 0.082 0.000 0.940 28 K CB -0.074 32.375 32.500 -0.085 0.000 0.729 28 K HN 0.195 nan 8.250 nan 0.000 0.451 29 D N 0.100 120.628 120.400 0.212 0.000 2.117 29 D HA -0.171 4.471 4.640 0.005 0.000 0.197 29 D C 1.740 178.174 176.300 0.224 0.000 0.987 29 D CA 0.992 55.128 54.000 0.227 0.000 0.829 29 D CB -0.179 40.728 40.800 0.178 0.000 0.961 29 D HN 0.166 nan 8.370 nan 0.000 0.460 30 L N 1.302 122.649 121.223 0.207 0.000 2.072 30 L HA -0.097 4.246 4.340 0.005 0.000 0.205 30 L C 1.922 178.936 176.870 0.241 0.000 1.079 30 L CA 1.619 56.638 54.840 0.297 0.000 0.752 30 L CB -0.413 41.771 42.059 0.208 0.000 0.906 30 L HN -0.062 nan 8.230 nan 0.000 0.436 31 E N -0.969 119.323 120.200 0.152 0.000 2.058 31 E HA -0.216 4.137 4.350 0.005 0.000 0.194 31 E C 2.135 178.799 176.600 0.106 0.000 0.997 31 E CA 1.676 58.145 56.400 0.114 0.000 0.801 31 E CB -0.270 29.481 29.700 0.085 0.000 0.746 31 E HN 0.403 nan 8.360 nan 0.000 0.450 32 V N 1.135 121.096 119.914 0.079 0.000 2.379 32 V HA -0.205 3.918 4.120 0.005 0.000 0.245 32 V C 1.961 178.079 176.094 0.040 0.000 1.044 32 V CA 1.382 63.673 62.300 -0.015 0.000 1.036 32 V CB -0.663 30.968 31.823 -0.319 0.000 0.664 32 V HN 0.533 nan 8.190 nan 0.000 0.453 33 W N 1.563 122.841 121.300 -0.036 0.000 2.317 33 W HA -0.253 4.409 4.660 0.004 0.000 0.318 33 W C 2.079 178.603 176.519 0.007 0.000 1.227 33 W CA 2.409 59.769 57.345 0.024 0.000 1.269 33 W CB -0.394 29.147 29.460 0.135 0.000 1.155 33 W HN 0.341 nan 8.180 nan 0.000 0.484 34 D N -0.307 120.205 120.400 0.187 0.000 2.117 34 D HA -0.204 4.439 4.640 0.005 0.000 0.197 34 D C 2.220 178.499 176.300 -0.035 0.000 0.987 34 D CA 1.784 55.819 54.000 0.058 0.000 0.829 34 D CB -0.536 40.333 40.800 0.114 0.000 0.961 34 D HN 0.228 nan 8.370 nan 0.000 0.460 35 R N 0.334 120.834 120.500 -0.001 0.000 2.070 35 R HA -0.056 4.287 4.340 0.005 0.000 0.233 35 R C 2.476 178.763 176.300 -0.021 0.000 1.137 35 R CA 0.884 56.983 56.100 -0.002 0.000 0.945 35 R CB -0.321 29.993 30.300 0.023 0.000 0.845 35 R HN 0.152 nan 8.270 nan 0.000 0.430 36 L N 0.282 121.479 121.223 -0.044 0.000 2.046 36 L HA -0.147 4.196 4.340 0.005 0.000 0.208 36 L C 2.691 179.509 176.870 -0.087 0.000 1.077 36 L CA 1.913 56.735 54.840 -0.029 0.000 0.747 36 L CB -0.767 41.281 42.059 -0.017 0.000 0.896 36 L HN 0.486 nan 8.230 nan 0.000 0.432 37 T N -3.392 110.986 114.554 -0.293 0.000 2.904 37 T HA -0.073 4.280 4.350 0.005 0.000 0.267 37 T C 1.885 176.520 174.700 -0.108 0.000 1.059 37 T CA 0.925 62.832 62.100 -0.321 0.000 1.137 37 T CB -0.762 67.683 68.868 -0.706 0.000 0.879 37 T HN 0.377 nan 8.240 nan 0.000 0.467 38 G N 1.175 109.925 108.800 -0.083 0.000 2.509 38 G HA2 -0.081 3.882 3.960 0.005 0.000 0.218 38 G HA3 -0.081 3.882 3.960 0.005 0.000 0.218 38 G C 1.329 176.266 174.900 0.061 0.000 1.124 38 G CA 0.237 45.334 45.100 -0.006 0.000 0.776 38 G HN 0.649 nan 8.290 nan 0.000 0.547 39 N N -0.490 118.260 118.700 0.083 0.000 2.268 39 N HA 0.168 4.911 4.740 0.005 0.000 0.204 39 N C -0.159 175.509 175.510 0.264 0.000 1.124 39 N CA -0.703 52.430 53.050 0.139 0.000 0.838 39 N CB 0.207 38.761 38.487 0.111 0.000 0.994 39 N HN 0.273 nan 8.380 nan 0.000 0.489 40 F N 3.178 123.176 119.950 0.080 0.000 2.629 40 F HA -0.042 4.487 4.527 0.005 0.000 0.377 40 F C 0.124 176.033 175.800 0.181 0.000 1.101 40 F CA -0.025 58.016 58.000 0.068 0.000 1.301 40 F CB 0.307 39.318 39.000 0.019 0.000 1.062 40 F HN 0.083 nan 8.300 nan 0.000 0.583 41 W N 6.213 126.978 121.300 -0.892 0.000 3.066 41 W HA 0.663 5.326 4.660 0.006 0.000 0.330 41 W C -2.651 173.371 176.519 -0.828 0.000 1.253 41 W CA -1.528 55.395 57.345 -0.704 0.000 1.187 41 W CB 0.667 29.927 29.460 -0.333 0.000 1.434 41 W HN 0.539 nan 8.180 nan 0.000 0.572 42 L N 2.117 123.135 121.223 -0.341 0.000 2.388 42 L HA 0.387 4.730 4.340 0.005 0.000 0.264 42 L C -1.288 175.632 176.870 0.083 0.000 0.998 42 L CA -2.130 52.510 54.840 -0.333 0.000 0.817 42 L CB 3.100 45.028 42.059 -0.219 0.000 1.338 42 L HN 0.089 nan 8.230 nan 0.000 0.414 43 P HA -0.119 nan 4.420 nan 0.000 0.222 43 P C 0.676 178.014 177.300 0.064 0.000 1.147 43 P CA 1.022 64.229 63.100 0.177 0.000 0.790 43 P CB 0.398 32.136 31.700 0.064 0.000 0.780 44 E N 0.640 120.856 120.200 0.027 0.000 2.409 44 E HA -0.159 4.194 4.350 0.005 0.000 0.198 44 E C 1.798 178.409 176.600 0.019 0.000 1.024 44 E CA 0.922 57.331 56.400 0.015 0.000 0.861 44 E CB -0.643 29.064 29.700 0.012 0.000 0.788 44 E HN 0.471 nan 8.360 nan 0.000 0.521 45 K N 0.081 120.501 120.400 0.034 0.000 2.486 45 K HA 0.006 4.329 4.320 0.005 0.000 0.194 45 K C 0.162 176.758 176.600 -0.007 0.000 1.033 45 K CA 0.473 56.771 56.287 0.019 0.000 1.004 45 K CB 0.385 32.904 32.500 0.032 0.000 0.798 45 K HN -0.062 nan 8.250 nan 0.000 0.495 46 I N 3.159 123.720 120.570 -0.015 0.000 2.377 46 I HA 0.232 4.405 4.170 0.005 0.000 0.293 46 I C -2.373 173.727 176.117 -0.029 0.000 0.987 46 I CA -2.935 58.339 61.300 -0.043 0.000 1.185 46 I CB 1.322 39.273 38.000 -0.082 0.000 1.341 46 I HN 0.008 nan 8.210 nan 0.000 0.455 47 P HA 0.160 nan 4.420 nan 0.000 0.232 47 P C 0.897 178.190 177.300 -0.012 0.000 1.814 47 P CA -0.162 62.930 63.100 -0.015 0.000 1.085 47 P CB 0.533 32.226 31.700 -0.011 0.000 1.901 48 V N 1.961 121.866 119.914 -0.015 0.000 2.688 48 V HA -0.238 3.885 4.120 0.005 0.000 0.256 48 V C 2.580 178.674 176.094 0.001 0.000 1.084 48 V CA 2.513 64.807 62.300 -0.010 0.000 1.103 48 V CB -1.294 30.516 31.823 -0.022 0.000 0.688 48 V HN 0.487 nan 8.190 nan 0.000 0.480 49 S N 0.154 115.855 115.700 0.002 0.000 2.442 49 S HA -0.221 4.252 4.470 0.005 0.000 0.236 49 S C 1.508 176.121 174.600 0.022 0.000 1.007 49 S CA 1.672 59.878 58.200 0.010 0.000 0.965 49 S CB -0.948 62.258 63.200 0.010 0.000 0.773 49 S HN 0.759 nan 8.310 nan 0.000 0.504 50 N N 1.206 119.917 118.700 0.019 0.000 2.571 50 N HA -0.002 4.741 4.740 0.005 0.000 0.189 50 N C 0.133 175.669 175.510 0.043 0.000 1.154 50 N CA 0.655 53.721 53.050 0.026 0.000 0.907 50 N CB -0.011 38.484 38.487 0.013 0.000 0.977 50 N HN 0.388 nan 8.380 nan 0.000 0.449 51 D N 0.233 120.666 120.400 0.055 0.000 2.349 51 D HA 0.123 4.766 4.640 0.005 0.000 0.214 51 D C 1.628 178.014 176.300 0.142 0.000 1.063 51 D CA -0.017 54.040 54.000 0.096 0.000 0.847 51 D CB 0.329 41.191 40.800 0.104 0.000 0.933 51 D HN 0.288 nan 8.370 nan 0.000 0.513 52 I N 0.636 121.272 120.570 0.110 0.000 2.226 52 I HA -0.301 3.872 4.170 0.005 0.000 0.245 52 I C 2.516 178.741 176.117 0.180 0.000 1.100 52 I CA 1.127 62.516 61.300 0.148 0.000 1.374 52 I CB -0.050 38.006 38.000 0.094 0.000 1.057 52 I HN 0.023 nan 8.210 nan 0.000 0.413 53 Q N 0.882 120.754 119.800 0.120 0.000 2.030 53 Q HA -0.256 4.087 4.340 0.005 0.000 0.204 53 Q C 2.329 178.396 176.000 0.111 0.000 0.986 53 Q CA 2.798 58.660 55.803 0.098 0.000 0.843 53 Q CB -0.055 28.722 28.738 0.064 0.000 0.904 53 Q HN 0.585 nan 8.270 nan 0.000 0.420 54 S N -0.400 115.376 115.700 0.127 0.000 2.406 54 S HA -0.149 4.323 4.470 0.005 0.000 0.228 54 S C 1.719 176.421 174.600 0.169 0.000 1.020 54 S CA 0.613 58.885 58.200 0.120 0.000 0.965 54 S CB -1.025 62.243 63.200 0.113 0.000 0.798 54 S HN 0.669 nan 8.310 nan 0.000 0.488 55 W N 2.971 124.299 121.300 0.046 0.000 2.338 55 W HA -0.130 4.533 4.660 0.005 0.000 0.304 55 W C 1.217 177.755 176.519 0.031 0.000 1.212 55 W CA 1.497 58.871 57.345 0.048 0.000 1.264 55 W CB -0.567 28.930 29.460 0.062 0.000 1.142 55 W HN 0.316 nan 8.180 nan 0.000 0.512 56 N N 0.792 119.572 118.700 0.134 0.000 2.381 56 N HA -0.122 4.621 4.740 0.005 0.000 0.182 56 N C 1.380 176.839 175.510 -0.085 0.000 1.025 56 N CA 1.290 54.340 53.050 0.001 0.000 0.888 56 N CB -0.386 38.160 38.487 0.100 0.000 0.965 56 N HN 0.304 nan 8.380 nan 0.000 0.438 57 K N -0.414 119.953 120.400 -0.054 0.000 2.379 57 K HA 0.206 4.529 4.320 0.005 0.000 0.194 57 K C 0.440 176.980 176.600 -0.101 0.000 1.031 57 K CA -0.060 56.192 56.287 -0.058 0.000 1.037 57 K CB 0.285 32.778 32.500 -0.013 0.000 0.824 57 K HN 0.115 nan 8.250 nan 0.000 0.516 58 M N 1.553 121.049 119.600 -0.175 0.000 2.245 58 M HA -0.021 4.462 4.480 0.005 0.000 0.330 58 M C 0.735 176.884 176.300 -0.252 0.000 1.098 58 M CA 0.128 55.302 55.300 -0.210 0.000 1.172 58 M CB 0.700 33.114 32.600 -0.311 0.000 1.467 58 M HN 0.108 nan 8.290 nan 0.000 0.454 59 T N -0.454 113.989 114.554 -0.185 0.000 2.813 59 T HA 0.205 4.558 4.350 0.005 0.000 0.297 59 T C -2.062 172.493 174.700 -0.242 0.000 1.036 59 T CA -1.532 60.461 62.100 -0.178 0.000 1.044 59 T CB 0.475 69.267 68.868 -0.127 0.000 0.993 59 T HN 0.406 nan 8.240 nan 0.000 0.535 60 P HA -0.129 nan 4.420 nan 0.000 0.216 60 P C 1.578 178.732 177.300 -0.243 0.000 1.153 60 P CA 1.233 64.200 63.100 -0.222 0.000 0.858 60 P CB -0.015 31.585 31.700 -0.166 0.000 0.789 61 Q N -0.333 119.330 119.800 -0.229 0.000 2.124 61 Q HA -0.163 4.180 4.340 0.005 0.000 0.202 61 Q C 2.109 177.917 176.000 -0.321 0.000 0.977 61 Q CA 1.472 57.112 55.803 -0.271 0.000 0.850 61 Q CB -0.769 27.817 28.738 -0.253 0.000 0.901 61 Q HN 0.420 nan 8.270 nan 0.000 0.429 62 E N 0.230 120.263 120.200 -0.280 0.000 2.072 62 E HA -0.193 4.160 4.350 0.005 0.000 0.191 62 E C 2.077 178.510 176.600 -0.278 0.000 0.985 62 E CA 0.991 57.239 56.400 -0.252 0.000 0.801 62 E CB 0.000 29.625 29.700 -0.126 0.000 0.750 62 E HN 0.424 nan 8.360 nan 0.000 0.452 63 Q N 0.171 119.745 119.800 -0.376 0.000 2.123 63 Q HA -0.135 4.208 4.340 0.005 0.000 0.199 63 Q C 2.280 178.147 176.000 -0.220 0.000 0.966 63 Q CA 0.667 56.200 55.803 -0.450 0.000 0.845 63 Q CB -0.045 28.260 28.738 -0.722 0.000 0.907 63 Q HN 0.181 nan 8.270 nan 0.000 0.439 64 L N 0.800 121.856 121.223 -0.278 0.000 2.017 64 L HA -0.126 4.217 4.340 0.005 0.000 0.208 64 L C 2.188 178.822 176.870 -0.393 0.000 1.073 64 L CA 2.036 56.688 54.840 -0.313 0.000 0.745 64 L CB -0.749 41.111 42.059 -0.331 0.000 0.894 64 L HN 0.116 nan 8.230 nan 0.000 0.432 65 A N -1.719 120.850 122.820 -0.417 0.000 1.933 65 A HA -0.206 4.117 4.320 0.005 0.000 0.218 65 A C 2.257 179.604 177.584 -0.394 0.000 1.175 65 A CA 2.282 54.022 52.037 -0.495 0.000 0.628 65 A CB -1.184 17.478 19.000 -0.563 0.000 0.814 65 A HN 0.517 nan 8.150 nan 0.000 0.444 66 T N 0.165 114.552 114.554 -0.278 0.000 2.708 66 T HA -0.143 4.210 4.350 0.005 0.000 0.266 66 T C 1.983 176.522 174.700 -0.268 0.000 1.037 66 T CA 1.663 63.570 62.100 -0.322 0.000 1.146 66 T CB -0.262 68.584 68.868 -0.038 0.000 0.865 66 T HN 0.307 nan 8.240 nan 0.000 0.435 67 M N 0.988 120.510 119.600 -0.131 0.000 2.117 67 M HA 0.001 4.484 4.480 0.005 0.000 0.262 67 M C 2.277 178.465 176.300 -0.186 0.000 1.065 67 M CA 1.535 56.742 55.300 -0.155 0.000 1.114 67 M CB -0.998 31.430 32.600 -0.287 0.000 1.361 67 M HN 0.218 nan 8.290 nan 0.000 0.408 68 R N -0.636 119.614 120.500 -0.417 0.000 2.062 68 R HA -0.011 4.332 4.340 0.005 0.000 0.226 68 R C 2.341 178.537 176.300 -0.174 0.000 1.125 68 R CA 0.889 56.614 56.100 -0.624 0.000 0.966 68 R CB -0.480 29.058 30.300 -1.269 0.000 0.861 68 R HN 0.167 nan 8.270 nan 0.000 0.433 69 V N 0.912 120.715 119.914 -0.185 0.000 2.287 69 V HA -0.254 3.868 4.120 0.005 0.000 0.248 69 V C 2.080 178.259 176.094 0.142 0.000 1.053 69 V CA 1.731 64.034 62.300 0.005 0.000 1.027 69 V CB -0.495 31.316 31.823 -0.021 0.000 0.646 69 V HN 0.172 nan 8.190 nan 0.000 0.447 70 F N 0.668 120.610 119.950 -0.013 0.000 2.259 70 F HA -0.082 4.448 4.527 0.005 0.000 0.298 70 F C 2.590 178.246 175.800 -0.240 0.000 1.088 70 F CA 1.430 59.311 58.000 -0.199 0.000 1.358 70 F CB -1.706 37.347 39.000 0.089 0.000 1.040 70 F HN 0.166 nan 8.300 nan 0.000 0.505 71 T N -0.606 114.082 114.554 0.224 0.000 2.821 71 T HA -0.070 4.283 4.350 0.005 0.000 0.267 71 T C 2.379 177.086 174.700 0.013 0.000 1.046 71 T CA 1.257 63.378 62.100 0.036 0.000 1.139 71 T CB -0.804 68.029 68.868 -0.060 0.000 0.871 71 T HN 0.367 nan 8.240 nan 0.000 0.454 72 G N 1.559 110.434 108.800 0.125 0.000 2.418 72 G HA2 -0.130 3.833 3.960 0.005 0.000 0.217 72 G HA3 -0.130 3.833 3.960 0.005 0.000 0.217 72 G C 1.470 176.299 174.900 -0.118 0.000 1.158 72 G CA 0.461 45.597 45.100 0.060 0.000 0.771 72 G HN 0.436 nan 8.290 nan 0.000 0.545 73 L N 0.411 121.461 121.223 -0.289 0.000 2.046 73 L HA -0.087 4.256 4.340 0.005 0.000 0.208 73 L C 3.193 179.941 176.870 -0.203 0.000 1.077 73 L CA 1.545 56.055 54.840 -0.550 0.000 0.747 73 L CB -0.929 40.546 42.059 -0.973 0.000 0.896 73 L HN 0.166 nan 8.230 nan 0.000 0.432 74 T N 0.475 114.873 114.554 -0.261 0.000 2.720 74 T HA -0.225 4.128 4.350 0.005 0.000 0.268 74 T C 1.838 176.634 174.700 0.160 0.000 1.037 74 T CA 1.563 63.707 62.100 0.072 0.000 1.144 74 T CB -0.317 68.615 68.868 0.107 0.000 0.864 74 T HN 0.135 nan 8.240 nan 0.000 0.444 75 L N 1.054 122.330 121.223 0.088 0.000 2.012 75 L HA -0.009 4.334 4.340 0.005 0.000 0.210 75 L C 2.188 179.141 176.870 0.138 0.000 1.073 75 L CA 1.634 56.537 54.840 0.106 0.000 0.748 75 L CB -0.806 41.276 42.059 0.039 0.000 0.891 75 L HN 0.260 nan 8.230 nan 0.000 0.431 76 L N -0.742 120.564 121.223 0.139 0.000 2.042 76 L HA -0.215 4.128 4.340 0.005 0.000 0.210 76 L C 2.038 179.098 176.870 0.317 0.000 1.076 76 L CA 1.490 56.467 54.840 0.228 0.000 0.749 76 L CB -0.763 41.456 42.059 0.268 0.000 0.893 76 L HN 0.284 nan 8.230 nan 0.000 0.432 77 D N -1.128 119.513 120.400 0.402 0.000 2.323 77 D HA -0.078 4.565 4.640 0.005 0.000 0.209 77 D C 2.122 178.551 176.300 0.216 0.000 0.973 77 D CA 0.719 54.918 54.000 0.331 0.000 0.874 77 D CB 0.148 41.194 40.800 0.410 0.000 0.930 77 D HN 0.189 nan 8.370 nan 0.000 0.521 78 T N 0.588 115.267 114.554 0.209 0.000 2.708 78 T HA -0.088 4.265 4.350 0.005 0.000 0.266 78 T C 2.153 176.935 174.700 0.136 0.000 1.037 78 T CA 0.674 62.870 62.100 0.159 0.000 1.146 78 T CB -0.103 68.864 68.868 0.166 0.000 0.865 78 T HN 0.165 nan 8.240 nan 0.000 0.435 79 I N 0.821 121.486 120.570 0.158 0.000 2.226 79 I HA -0.193 3.980 4.170 0.005 0.000 0.245 79 I C 2.801 179.006 176.117 0.146 0.000 1.100 79 I CA 1.247 62.646 61.300 0.165 0.000 1.374 79 I CB -0.313 37.813 38.000 0.210 0.000 1.057 79 I HN 0.180 nan 8.210 nan 0.000 0.413 80 Q N 0.950 120.845 119.800 0.159 0.000 2.167 80 Q HA -0.104 4.239 4.340 0.005 0.000 0.202 80 Q C 2.055 178.057 176.000 0.004 0.000 0.970 80 Q CA 1.915 57.774 55.803 0.094 0.000 0.855 80 Q CB -0.399 28.426 28.738 0.146 0.000 0.911 80 Q HN 0.478 nan 8.270 nan 0.000 0.438 81 G N -1.304 107.513 108.800 0.028 0.000 2.426 81 G HA2 -0.150 3.813 3.960 0.005 0.000 0.214 81 G HA3 -0.150 3.813 3.960 0.005 0.000 0.214 81 G C 1.374 176.278 174.900 0.007 0.000 1.156 81 G CA 1.057 46.157 45.100 -0.000 0.000 0.802 81 G HN 0.520 nan 8.290 nan 0.000 0.534 82 T N -2.709 111.860 114.554 0.025 0.000 3.044 82 T HA 0.293 4.646 4.350 0.005 0.000 0.250 82 T C 1.640 176.344 174.700 0.006 0.000 1.081 82 T CA 0.876 62.992 62.100 0.027 0.000 1.040 82 T CB 0.705 69.603 68.868 0.049 0.000 0.962 82 T HN 0.020 nan 8.240 nan 0.000 0.506 83 V N 0.078 119.979 119.914 -0.021 0.000 3.141 83 V HA 0.409 4.531 4.120 0.005 0.000 0.225 83 V C 2.714 178.639 176.094 -0.283 0.000 1.352 83 V CA 0.582 62.849 62.300 -0.056 0.000 1.316 83 V CB -0.424 31.437 31.823 0.064 0.000 1.126 83 V HN 0.466 nan 8.190 nan 0.000 0.493 84 G N 0.516 109.049 108.800 -0.444 0.000 2.464 84 G HA2 -0.109 3.854 3.960 0.005 0.000 0.214 84 G HA3 -0.109 3.854 3.960 0.005 0.000 0.214 84 G C 1.724 176.220 174.900 -0.672 0.000 1.218 84 G CA 1.264 45.674 45.100 -1.149 0.000 0.794 84 G HN 0.559 nan 8.290 nan 0.000 0.542 85 A N 0.682 123.290 122.820 -0.353 0.000 1.940 85 A HA 0.022 4.345 4.320 0.005 0.000 0.219 85 A C 2.406 179.831 177.584 -0.266 0.000 1.176 85 A CA 1.333 53.202 52.037 -0.280 0.000 0.631 85 A CB -0.403 18.528 19.000 -0.115 0.000 0.814 85 A HN 0.396 nan 8.150 nan 0.000 0.446 86 I N 0.757 121.222 120.570 -0.176 0.000 2.264 86 I HA -0.254 3.919 4.170 0.005 0.000 0.248 86 I C 2.749 178.786 176.117 -0.134 0.000 1.111 86 I CA 1.670 62.910 61.300 -0.100 0.000 1.382 86 I CB -0.340 37.627 38.000 -0.056 0.000 1.060 86 I HN 0.544 nan 8.210 nan 0.000 0.418 87 S N 0.971 116.541 115.700 -0.216 0.000 2.481 87 S HA -0.018 4.455 4.470 0.005 0.000 0.231 87 S C 1.819 176.324 174.600 -0.159 0.000 0.996 87 S CA 0.542 58.652 58.200 -0.151 0.000 0.942 87 S CB -0.495 62.620 63.200 -0.142 0.000 0.768 87 S HN 0.458 nan 8.310 nan 0.000 0.520 88 L N 0.650 121.688 121.223 -0.310 0.000 2.418 88 L HA 0.130 4.473 4.340 0.005 0.000 0.218 88 L C 2.279 179.018 176.870 -0.219 0.000 1.125 88 L CA 0.175 54.779 54.840 -0.394 0.000 0.835 88 L CB -0.514 40.976 42.059 -0.949 0.000 0.953 88 L HN 0.290 nan 8.230 nan 0.000 0.454 89 L N 0.548 121.718 121.223 -0.088 0.000 2.017 89 L HA -0.128 4.215 4.340 0.005 0.000 0.208 89 L C 0.086 177.015 176.870 0.100 0.000 1.073 89 L CA 2.047 56.971 54.840 0.140 0.000 0.745 89 L CB -2.377 39.753 42.059 0.118 0.000 0.894 89 L HN 0.240 nan 8.230 nan 0.000 0.432 90 P HA -0.103 nan 4.420 nan 0.000 0.225 90 P C 0.623 177.950 177.300 0.046 0.000 1.148 90 P CA 1.150 64.277 63.100 0.046 0.000 0.779 90 P CB 0.012 31.733 31.700 0.035 0.000 0.780 91 D N -1.271 119.159 120.400 0.050 0.000 2.369 91 D HA 0.144 4.787 4.640 0.005 0.000 0.211 91 D C 0.777 177.117 176.300 0.066 0.000 1.077 91 D CA -0.007 54.019 54.000 0.043 0.000 0.842 91 D CB -0.155 40.662 40.800 0.029 0.000 0.947 91 D HN 0.057 nan 8.370 nan 0.000 0.509 92 A N 1.237 124.128 122.820 0.118 0.000 2.531 92 A HA -0.024 4.299 4.320 0.005 0.000 0.236 92 A C 1.411 179.022 177.584 0.045 0.000 1.062 92 A CA 0.062 52.181 52.037 0.136 0.000 0.760 92 A CB 0.693 19.790 19.000 0.162 0.000 0.995 92 A HN -0.155 nan 8.150 nan 0.000 0.501 93 E N 0.313 120.526 120.200 0.022 0.000 2.150 93 E HA -0.040 4.313 4.350 0.005 0.000 0.193 93 E C 1.040 177.633 176.600 -0.012 0.000 0.985 93 E CA 1.705 58.101 56.400 -0.008 0.000 0.814 93 E CB -0.140 29.545 29.700 -0.025 0.000 0.752 93 E HN 0.899 nan 8.360 nan 0.000 0.466 94 T N -3.786 110.761 114.554 -0.012 0.000 2.906 94 T HA 0.440 4.793 4.350 0.005 0.000 0.295 94 T C 1.030 175.639 174.700 -0.152 0.000 1.075 94 T CA -0.691 61.383 62.100 -0.044 0.000 1.005 94 T CB 1.270 70.178 68.868 0.066 0.000 1.136 94 T HN -0.199 nan 8.240 nan 0.000 0.498 95 M N 0.268 119.658 119.600 -0.350 0.000 2.296 95 M HA -0.014 4.469 4.480 0.005 0.000 0.265 95 M C 1.707 177.636 176.300 -0.618 0.000 1.064 95 M CA 1.516 56.532 55.300 -0.473 0.000 1.109 95 M CB -0.643 31.623 32.600 -0.557 0.000 1.396 95 M HN 0.791 nan 8.290 nan 0.000 0.430 96 H N -0.361 118.446 119.070 -0.438 0.000 2.389 96 H HA -0.097 4.463 4.556 0.005 0.000 0.299 96 H C 2.000 177.194 175.328 -0.223 0.000 1.081 96 H CA 1.433 57.118 56.048 -0.605 0.000 1.345 96 H CB -0.237 29.052 29.762 -0.789 0.000 1.393 96 H HN 0.462 nan 8.280 nan 0.000 0.520 97 E N 1.446 121.622 120.200 -0.041 0.000 2.077 97 E HA -0.228 4.125 4.350 0.005 0.000 0.193 97 E C 1.607 178.047 176.600 -0.267 0.000 0.989 97 E CA 1.229 57.578 56.400 -0.085 0.000 0.800 97 E CB 0.080 29.751 29.700 -0.049 0.000 0.746 97 E HN 0.628 nan 8.360 nan 0.000 0.452 98 E N 0.219 120.356 120.200 -0.105 0.000 2.085 98 E HA -0.213 4.140 4.350 0.005 0.000 0.194 98 E C 2.081 178.731 176.600 0.083 0.000 0.994 98 E CA 0.991 57.415 56.400 0.040 0.000 0.801 98 E CB -0.178 29.541 29.700 0.032 0.000 0.743 98 E HN 0.375 nan 8.360 nan 0.000 0.453 99 A N 1.030 123.883 122.820 0.055 0.000 1.902 99 A HA -0.156 4.167 4.320 0.005 0.000 0.217 99 A C 2.534 180.367 177.584 0.415 0.000 1.181 99 A CA 1.255 53.422 52.037 0.216 0.000 0.623 99 A CB -0.730 18.366 19.000 0.159 0.000 0.818 99 A HN 0.121 nan 8.150 nan 0.000 0.443 100 V N -1.084 119.024 119.914 0.323 0.000 2.332 100 V HA -0.301 3.822 4.120 0.005 0.000 0.248 100 V C 2.419 178.624 176.094 0.185 0.000 1.055 100 V CA 2.051 64.513 62.300 0.270 0.000 1.038 100 V CB -1.152 30.673 31.823 0.004 0.000 0.651 100 V HN 0.653 nan 8.190 nan 0.000 0.450 101 Y N 1.442 121.876 120.300 0.224 0.000 2.274 101 Y HA -0.213 4.340 4.550 0.005 0.000 0.290 101 Y C 2.930 178.895 175.900 0.109 0.000 1.145 101 Y CA 1.420 59.601 58.100 0.134 0.000 1.203 101 Y CB -1.666 36.858 38.460 0.106 0.000 0.984 101 Y HN 0.520 nan 8.280 nan 0.000 0.533 102 T N -2.018 112.711 114.554 0.291 0.000 2.867 102 T HA -0.204 4.149 4.350 0.005 0.000 0.268 102 T C 1.876 176.706 174.700 0.217 0.000 1.057 102 T CA 1.360 63.594 62.100 0.224 0.000 1.136 102 T CB -0.560 68.433 68.868 0.209 0.000 0.874 102 T HN 0.434 nan 8.240 nan 0.000 0.466 103 N N 1.420 120.255 118.700 0.226 0.000 2.142 103 N HA -0.067 4.676 4.740 0.005 0.000 0.186 103 N C 2.023 177.608 175.510 0.124 0.000 1.023 103 N CA 1.397 54.540 53.050 0.155 0.000 0.852 103 N CB -0.273 38.210 38.487 -0.007 0.000 0.998 103 N HN 0.505 nan 8.380 nan 0.000 0.424 104 I N 1.409 122.023 120.570 0.073 0.000 2.179 104 I HA -0.235 3.938 4.170 0.005 0.000 0.242 104 I C 2.637 178.712 176.117 -0.070 0.000 1.088 104 I CA 1.124 62.367 61.300 -0.095 0.000 1.357 104 I CB -0.440 37.434 38.000 -0.209 0.000 1.051 104 I HN 0.150 nan 8.210 nan 0.000 0.409 105 A N 0.923 123.757 122.820 0.024 0.000 1.883 105 A HA -0.289 4.034 4.320 0.005 0.000 0.217 105 A C 2.246 179.853 177.584 0.037 0.000 1.186 105 A CA 1.824 53.874 52.037 0.022 0.000 0.624 105 A CB -1.038 18.000 19.000 0.062 0.000 0.822 105 A HN 0.490 nan 8.150 nan 0.000 0.444 106 F N 0.129 120.053 119.950 -0.043 0.000 2.102 106 F HA -0.163 4.367 4.527 0.004 0.000 0.298 106 F C 2.111 177.836 175.800 -0.125 0.000 1.105 106 F CA 1.925 59.891 58.000 -0.057 0.000 1.239 106 F CB -0.295 38.687 39.000 -0.029 0.000 0.991 106 F HN 0.102 nan 8.300 nan 0.000 0.474 107 M N 0.404 119.693 119.600 -0.519 0.000 2.296 107 M HA -0.111 4.372 4.480 0.005 0.000 0.265 107 M C 1.949 177.730 176.300 -0.865 0.000 1.064 107 M CA 1.126 55.956 55.300 -0.784 0.000 1.109 107 M CB -1.210 31.138 32.600 -0.421 0.000 1.396 107 M HN 0.184 nan 8.290 nan 0.000 0.430 108 E N -0.049 119.843 120.200 -0.513 0.000 2.110 108 E HA -0.083 4.270 4.350 0.005 0.000 0.193 108 E C 2.148 178.611 176.600 -0.227 0.000 0.988 108 E CA 1.041 57.220 56.400 -0.368 0.000 0.804 108 E CB -0.359 29.273 29.700 -0.113 0.000 0.745 108 E HN 0.403 nan 8.360 nan 0.000 0.458 109 S N 0.721 116.285 115.700 -0.227 0.000 2.382 109 S HA -0.098 4.375 4.470 0.005 0.000 0.228 109 S C 2.282 176.751 174.600 -0.218 0.000 1.027 109 S CA 0.925 59.044 58.200 -0.134 0.000 0.991 109 S CB -0.174 62.995 63.200 -0.051 0.000 0.823 109 S HN 0.059 nan 8.310 nan 0.000 0.469 110 V N 1.777 121.395 119.914 -0.494 0.000 2.343 110 V HA -0.237 3.886 4.120 0.005 0.000 0.247 110 V C 2.016 177.928 176.094 -0.304 0.000 1.051 110 V CA 1.810 63.782 62.300 -0.546 0.000 1.036 110 V CB -0.913 30.320 31.823 -0.984 0.000 0.654 110 V HN 0.619 nan 8.190 nan 0.000 0.451 111 H N 0.034 118.938 119.070 -0.277 0.000 2.319 111 H HA -0.142 4.417 4.556 0.005 0.000 0.299 111 H C 2.380 177.719 175.328 0.018 0.000 1.092 111 H CA 1.130 57.137 56.048 -0.068 0.000 1.302 111 H CB -0.121 29.684 29.762 0.071 0.000 1.373 111 H HN 0.479 nan 8.280 nan 0.000 0.497 112 A N 1.386 124.355 122.820 0.248 0.000 1.908 112 A HA -0.229 4.094 4.320 0.005 0.000 0.218 112 A C 2.209 179.912 177.584 0.198 0.000 1.181 112 A CA 1.819 54.046 52.037 0.317 0.000 0.627 112 A CB -0.482 18.659 19.000 0.235 0.000 0.818 112 A HN 0.335 nan 8.150 nan 0.000 0.445 113 K N -0.152 120.281 120.400 0.055 0.000 2.097 113 K HA -0.117 4.206 4.320 0.005 0.000 0.206 113 K C 2.168 178.737 176.600 -0.051 0.000 1.049 113 K CA 1.506 57.798 56.287 0.009 0.000 0.933 113 K CB -0.193 32.282 32.500 -0.042 0.000 0.717 113 K HN 0.422 nan 8.250 nan 0.000 0.442 114 S N 0.121 115.737 115.700 -0.140 0.000 2.383 114 S HA -0.164 4.309 4.470 0.005 0.000 0.229 114 S C 1.610 175.985 174.600 -0.376 0.000 1.030 114 S CA 1.399 59.457 58.200 -0.237 0.000 1.002 114 S CB -0.396 62.646 63.200 -0.263 0.000 0.829 114 S HN 0.354 nan 8.310 nan 0.000 0.467 115 Y N 1.671 121.848 120.300 -0.204 0.000 2.242 115 Y HA -0.042 4.510 4.550 0.005 0.000 0.291 115 Y C 2.876 178.419 175.900 -0.595 0.000 1.137 115 Y CA 0.778 58.581 58.100 -0.495 0.000 1.181 115 Y CB -0.788 37.388 38.460 -0.474 0.000 0.989 115 Y HN 0.154 nan 8.280 nan 0.000 0.527 116 S N -0.025 115.617 115.700 -0.097 0.000 2.383 116 S HA -0.164 4.309 4.470 0.005 0.000 0.227 116 S C 1.752 176.363 174.600 0.019 0.000 1.026 116 S CA 1.202 59.426 58.200 0.040 0.000 0.981 116 S CB -0.371 62.910 63.200 0.135 0.000 0.818 116 S HN 0.493 nan 8.310 nan 0.000 0.472 117 N N 1.633 120.309 118.700 -0.040 0.000 2.104 117 N HA 0.007 4.750 4.740 0.005 0.000 0.190 117 N C 1.531 177.024 175.510 -0.028 0.000 1.024 117 N CA 1.075 54.108 53.050 -0.027 0.000 0.853 117 N CB -0.386 38.074 38.487 -0.045 0.000 1.008 117 N HN 0.370 nan 8.380 nan 0.000 0.424 118 I N -0.195 120.324 120.570 -0.084 0.000 2.142 118 I HA -0.265 3.908 4.170 0.005 0.000 0.240 118 I C 1.504 177.661 176.117 0.067 0.000 1.078 118 I CA 0.925 62.201 61.300 -0.040 0.000 1.343 118 I CB -0.284 37.678 38.000 -0.064 0.000 1.046 118 I HN 0.021 nan 8.210 nan 0.000 0.405 119 F N 0.679 120.650 119.950 0.034 0.000 2.095 119 F HA -0.210 4.320 4.527 0.004 0.000 0.298 119 F C 2.569 178.347 175.800 -0.036 0.000 1.104 119 F CA 1.365 59.366 58.000 0.001 0.000 1.232 119 F CB -1.172 37.912 39.000 0.140 0.000 0.987 119 F HN 0.039 nan 8.300 nan 0.000 0.475 120 M N -0.915 118.807 119.600 0.203 0.000 2.296 120 M HA -0.153 4.330 4.480 0.005 0.000 0.265 120 M C 1.851 178.176 176.300 0.041 0.000 1.064 120 M CA 1.605 56.969 55.300 0.108 0.000 1.109 120 M CB -0.697 31.957 32.600 0.090 0.000 1.396 120 M HN 0.045 nan 8.290 nan 0.000 0.430 121 T N 0.447 115.007 114.554 0.010 0.000 2.896 121 T HA 0.062 4.415 4.350 0.005 0.000 0.263 121 T C 1.757 176.408 174.700 -0.082 0.000 1.050 121 T CA 0.917 63.002 62.100 -0.025 0.000 1.140 121 T CB 0.082 68.932 68.868 -0.030 0.000 0.877 121 T HN 0.321 nan 8.240 nan 0.000 0.457 122 L N -0.453 120.651 121.223 -0.198 0.000 2.445 122 L HA 0.468 4.811 4.340 0.005 0.000 0.207 122 L C 1.311 177.897 176.870 -0.473 0.000 1.053 122 L CA -0.136 54.415 54.840 -0.482 0.000 0.841 122 L CB -0.182 41.284 42.059 -0.987 0.000 1.074 122 L HN 0.102 nan 8.230 nan 0.000 0.479 123 A N 0.365 122.999 122.820 -0.311 0.000 2.252 123 A HA 0.527 4.850 4.320 0.005 0.000 0.305 123 A C 0.305 177.921 177.584 0.053 0.000 1.097 123 A CA -0.170 51.825 52.037 -0.069 0.000 0.849 123 A CB 0.684 19.622 19.000 -0.103 0.000 1.142 123 A HN 0.238 nan 8.150 nan 0.000 0.499 124 S N -0.468 115.299 115.700 0.111 0.000 2.652 124 S HA 0.302 4.775 4.470 0.005 0.000 0.270 124 S C 0.932 175.562 174.600 0.051 0.000 1.243 124 S CA 0.337 58.586 58.200 0.080 0.000 0.999 124 S CB 0.818 64.071 63.200 0.088 0.000 0.973 124 S HN 0.623 nan 8.310 nan 0.000 0.544 125 T N 2.756 117.338 114.554 0.046 0.000 2.708 125 T HA 0.008 4.360 4.350 0.005 0.000 0.266 125 T C -0.985 173.738 174.700 0.038 0.000 1.037 125 T CA 1.748 63.872 62.100 0.041 0.000 1.146 125 T CB -1.509 67.380 68.868 0.036 0.000 0.865 125 T HN 0.603 nan 8.240 nan 0.000 0.435 126 P HA -0.047 nan 4.420 nan 0.000 0.217 126 P C 1.631 178.943 177.300 0.020 0.000 1.150 126 P CA 1.071 64.188 63.100 0.027 0.000 0.832 126 P CB -0.057 31.655 31.700 0.020 0.000 0.787 127 Q N -0.809 118.998 119.800 0.011 0.000 2.084 127 Q HA -0.140 4.203 4.340 0.005 0.000 0.202 127 Q C 2.151 178.113 176.000 -0.063 0.000 0.978 127 Q CA 1.269 57.058 55.803 -0.024 0.000 0.844 127 Q CB -0.543 28.198 28.738 0.005 0.000 0.898 127 Q HN 0.286 nan 8.270 nan 0.000 0.426 128 I N 0.695 121.244 120.570 -0.035 0.000 2.202 128 I HA -0.281 3.892 4.170 0.005 0.000 0.242 128 I C 2.386 178.617 176.117 0.191 0.000 1.091 128 I CA 0.893 62.202 61.300 0.015 0.000 1.368 128 I CB -0.499 37.558 38.000 0.094 0.000 1.058 128 I HN 0.326 nan 8.210 nan 0.000 0.410 129 N N 1.084 119.864 118.700 0.133 0.000 2.104 129 N HA -0.235 4.508 4.740 0.005 0.000 0.190 129 N C 1.758 177.369 175.510 0.169 0.000 1.024 129 N CA 1.599 54.742 53.050 0.155 0.000 0.853 129 N CB 0.052 38.590 38.487 0.084 0.000 1.008 129 N HN 0.416 nan 8.380 nan 0.000 0.424 130 E N 0.252 120.512 120.200 0.099 0.000 2.085 130 E HA -0.144 4.209 4.350 0.005 0.000 0.194 130 E C 1.998 178.675 176.600 0.128 0.000 0.994 130 E CA 1.228 57.679 56.400 0.086 0.000 0.801 130 E CB -0.114 29.595 29.700 0.016 0.000 0.743 130 E HN 0.449 nan 8.360 nan 0.000 0.453 131 A N 0.402 123.267 122.820 0.074 0.000 1.898 131 A HA -0.135 4.188 4.320 0.005 0.000 0.216 131 A C 1.876 179.565 177.584 0.175 0.000 1.181 131 A CA 1.002 53.067 52.037 0.047 0.000 0.620 131 A CB -0.669 18.212 19.000 -0.198 0.000 0.819 131 A HN 0.175 nan 8.150 nan 0.000 0.442 132 F N 0.044 120.097 119.950 0.172 0.000 2.146 132 F HA -0.126 4.404 4.527 0.005 0.000 0.298 132 F C 2.635 178.525 175.800 0.150 0.000 1.096 132 F CA 1.409 59.516 58.000 0.179 0.000 1.275 132 F CB -0.096 38.990 39.000 0.143 0.000 1.008 132 F HN 0.061 nan 8.300 nan 0.000 0.480 133 R N -0.738 119.940 120.500 0.297 0.000 2.096 133 R HA -0.217 4.125 4.340 0.005 0.000 0.235 133 R C 2.014 178.415 176.300 0.168 0.000 1.127 133 R CA 1.455 57.669 56.100 0.190 0.000 0.968 133 R CB -1.596 28.793 30.300 0.147 0.000 0.861 133 R HN 0.497 nan 8.270 nan 0.000 0.440 134 W N 2.401 123.715 121.300 0.025 0.000 2.338 134 W HA -0.255 4.408 4.660 0.006 0.000 0.304 134 W C 2.261 178.781 176.519 0.000 0.000 1.212 134 W CA 2.305 59.647 57.345 -0.005 0.000 1.264 134 W CB -0.350 29.086 29.460 -0.040 0.000 1.142 134 W HN 0.168 nan 8.180 nan 0.000 0.512 135 S N -0.097 115.558 115.700 -0.075 0.000 2.423 135 S HA -0.209 4.264 4.470 0.005 0.000 0.231 135 S C 1.492 175.904 174.600 -0.313 0.000 1.014 135 S CA 1.518 59.467 58.200 -0.418 0.000 0.965 135 S CB -0.652 62.505 63.200 -0.071 0.000 0.785 135 S HN 0.551 nan 8.310 nan 0.000 0.495 136 E N 1.071 121.194 120.200 -0.129 0.000 2.358 136 E HA -0.012 4.340 4.350 0.005 0.000 0.195 136 E C 1.610 178.134 176.600 -0.128 0.000 1.010 136 E CA 1.019 57.371 56.400 -0.080 0.000 0.856 136 E CB 0.024 29.733 29.700 0.014 0.000 0.795 136 E HN 0.756 nan 8.360 nan 0.000 0.504 137 E N 0.167 120.251 120.200 -0.194 0.000 2.511 137 E HA 0.053 4.406 4.350 0.005 0.000 0.209 137 E C 0.195 176.642 176.600 -0.255 0.000 0.986 137 E CA -0.255 56.045 56.400 -0.167 0.000 0.974 137 E CB 0.366 30.008 29.700 -0.096 0.000 1.030 137 E HN 0.040 nan 8.360 nan 0.000 0.490 138 N N 2.618 121.036 118.700 -0.470 0.000 2.452 138 N HA -0.067 4.676 4.740 0.005 0.000 0.266 138 N C 1.084 176.441 175.510 -0.254 0.000 1.175 138 N CA 0.155 52.919 53.050 -0.476 0.000 0.945 138 N CB 0.923 38.850 38.487 -0.934 0.000 1.063 138 N HN 0.110 nan 8.380 nan 0.000 0.472 139 E N 4.639 124.758 120.200 -0.135 0.000 2.106 139 E HA -0.200 4.153 4.350 0.005 0.000 0.192 139 E C 0.441 176.997 176.600 -0.073 0.000 0.984 139 E CA 1.262 57.611 56.400 -0.086 0.000 0.806 139 E CB -0.416 29.256 29.700 -0.046 0.000 0.750 139 E HN 0.576 nan 8.360 nan 0.000 0.458 140 N N 0.679 119.358 118.700 -0.035 0.000 2.216 140 N HA -0.083 4.660 4.740 0.005 0.000 0.183 140 N C 1.993 177.422 175.510 -0.136 0.000 1.017 140 N CA 0.947 53.983 53.050 -0.023 0.000 0.861 140 N CB -0.188 38.366 38.487 0.111 0.000 0.986 140 N HN 0.168 nan 8.380 nan 0.000 0.428 141 L N 1.861 122.976 121.223 -0.181 0.000 2.072 141 L HA -0.041 4.301 4.340 0.005 0.000 0.205 141 L C 2.141 178.891 176.870 -0.200 0.000 1.079 141 L CA 1.529 56.197 54.840 -0.288 0.000 0.752 141 L CB -0.509 41.361 42.059 -0.315 0.000 0.906 141 L HN -0.010 nan 8.230 nan 0.000 0.436 142 Q N -0.309 119.388 119.800 -0.170 0.000 2.170 142 Q HA -0.226 4.117 4.340 0.005 0.000 0.203 142 Q C 2.379 178.328 176.000 -0.085 0.000 0.976 142 Q CA 1.566 57.299 55.803 -0.116 0.000 0.858 142 Q CB -0.333 28.341 28.738 -0.108 0.000 0.907 142 Q HN 0.556 nan 8.270 nan 0.000 0.433 143 R N 1.448 121.897 120.500 -0.084 0.000 2.066 143 R HA -0.126 4.217 4.340 0.005 0.000 0.232 143 R C 2.333 178.601 176.300 -0.052 0.000 1.131 143 R CA 1.671 57.737 56.100 -0.057 0.000 0.955 143 R CB -0.022 30.252 30.300 -0.043 0.000 0.851 143 R HN 0.214 nan 8.270 nan 0.000 0.432 144 K N -0.259 120.095 120.400 -0.077 0.000 2.097 144 K HA -0.036 4.287 4.320 0.005 0.000 0.206 144 K C 1.951 178.527 176.600 -0.039 0.000 1.049 144 K CA 1.451 57.704 56.287 -0.056 0.000 0.933 144 K CB -0.293 32.147 32.500 -0.099 0.000 0.717 144 K HN 0.167 nan 8.250 nan 0.000 0.442 145 A N 2.124 124.912 122.820 -0.054 0.000 1.877 145 A HA -0.134 4.189 4.320 0.005 0.000 0.216 145 A C 2.013 179.585 177.584 -0.020 0.000 1.186 145 A CA 1.694 53.718 52.037 -0.022 0.000 0.620 145 A CB -0.379 18.606 19.000 -0.024 0.000 0.822 145 A HN 0.362 nan 8.150 nan 0.000 0.443 146 K N -0.644 119.736 120.400 -0.034 0.000 2.155 146 K HA 0.064 4.387 4.320 0.005 0.000 0.203 146 K C 1.774 178.335 176.600 -0.066 0.000 1.052 146 K CA 1.026 57.288 56.287 -0.041 0.000 0.948 146 K CB -0.283 32.193 32.500 -0.041 0.000 0.728 146 K HN 0.521 nan 8.250 nan 0.000 0.448 147 I N 1.247 121.788 120.570 -0.048 0.000 2.179 147 I HA -0.304 3.869 4.170 0.005 0.000 0.242 147 I C 2.102 178.196 176.117 -0.039 0.000 1.088 147 I CA 1.008 62.283 61.300 -0.043 0.000 1.357 147 I CB -0.228 37.793 38.000 0.034 0.000 1.051 147 I HN 0.099 nan 8.210 nan 0.000 0.409 148 I N 0.265 120.821 120.570 -0.023 0.000 2.226 148 I HA -0.296 3.877 4.170 0.005 0.000 0.245 148 I C 2.556 178.476 176.117 -0.328 0.000 1.100 148 I CA 1.958 63.188 61.300 -0.116 0.000 1.374 148 I CB -0.949 36.974 38.000 -0.130 0.000 1.057 148 I HN 0.298 nan 8.210 nan 0.000 0.413 149 M N 0.544 120.038 119.600 -0.176 0.000 2.296 149 M HA -0.161 4.322 4.480 0.005 0.000 0.265 149 M C 2.436 178.688 176.300 -0.080 0.000 1.064 149 M CA 1.774 57.031 55.300 -0.070 0.000 1.109 149 M CB -0.406 32.220 32.600 0.044 0.000 1.396 149 M HN 0.346 nan 8.290 nan 0.000 0.430 150 S N 0.002 115.592 115.700 -0.182 0.000 2.400 150 S HA -0.185 4.288 4.470 0.005 0.000 0.232 150 S C 1.669 176.087 174.600 -0.303 0.000 1.025 150 S CA 1.149 59.192 58.200 -0.262 0.000 0.993 150 S CB -0.746 62.217 63.200 -0.395 0.000 0.808 150 S HN 0.483 nan 8.310 nan 0.000 0.478 151 Y N 0.354 120.623 120.300 -0.051 0.000 2.220 151 Y HA 0.113 4.666 4.550 0.006 0.000 0.291 151 Y C 2.401 178.352 175.900 0.086 0.000 1.129 151 Y CA 0.661 58.759 58.100 -0.002 0.000 1.161 151 Y CB -0.980 37.472 38.460 -0.014 0.000 0.997 151 Y HN 0.199 nan 8.280 nan 0.000 0.522 152 Y N -0.056 120.348 120.300 0.174 0.000 2.256 152 Y HA -0.212 4.341 4.550 0.004 0.000 0.288 152 Y C 1.605 177.543 175.900 0.063 0.000 1.155 152 Y CA 0.967 59.127 58.100 0.100 0.000 1.203 152 Y CB -1.254 37.252 38.460 0.076 0.000 0.980 152 Y HN 0.246 nan 8.280 nan 0.000 0.530 153 N N -0.575 118.239 118.700 0.189 0.000 2.336 153 N HA 0.143 4.886 4.740 0.005 0.000 0.189 153 N C 1.045 176.601 175.510 0.076 0.000 1.113 153 N CA 0.155 53.270 53.050 0.108 0.000 0.858 153 N CB 0.204 38.733 38.487 0.070 0.000 0.970 153 N HN 0.195 nan 8.380 nan 0.000 0.471 154 G N 0.488 109.343 108.800 0.092 0.000 2.532 154 G HA2 0.101 4.064 3.960 0.005 0.000 0.291 154 G HA3 0.101 4.064 3.960 0.005 0.000 0.291 154 G C -0.059 174.893 174.900 0.086 0.000 1.349 154 G CA -0.312 44.834 45.100 0.076 0.000 1.038 154 G HN 0.266 nan 8.290 nan 0.000 0.518 155 D N -1.920 118.524 120.400 0.074 0.000 2.462 155 D HA 0.087 4.730 4.640 0.005 0.000 0.221 155 D C -0.341 176.001 176.300 0.070 0.000 1.173 155 D CA -0.353 53.685 54.000 0.064 0.000 0.831 155 D CB 0.569 41.396 40.800 0.045 0.000 1.001 155 D HN 0.123 nan 8.370 nan 0.000 0.499 156 D N 1.255 121.711 120.400 0.092 0.000 2.427 156 D HA 0.163 4.806 4.640 0.005 0.000 0.226 156 D C -1.579 174.778 176.300 0.095 0.000 1.076 156 D CA -2.085 51.971 54.000 0.093 0.000 0.849 156 D CB 2.328 43.187 40.800 0.098 0.000 1.052 156 D HN -0.125 nan 8.370 nan 0.000 0.515 157 P HA -0.092 nan 4.420 nan 0.000 0.217 157 P C 1.833 179.165 177.300 0.053 0.000 1.150 157 P CA 0.651 63.782 63.100 0.052 0.000 0.832 157 P CB 0.600 32.312 31.700 0.020 0.000 0.787 158 L N -0.570 120.663 121.223 0.016 0.000 2.093 158 L HA -0.096 4.247 4.340 0.005 0.000 0.208 158 L C 2.534 179.481 176.870 0.129 0.000 1.085 158 L CA 1.468 56.327 54.840 0.031 0.000 0.755 158 L CB -0.742 41.129 42.059 -0.314 0.000 0.904 158 L HN -0.058 nan 8.230 nan 0.000 0.435 159 K N 0.265 120.724 120.400 0.099 0.000 2.148 159 K HA -0.157 4.166 4.320 0.005 0.000 0.204 159 K C 2.058 178.705 176.600 0.078 0.000 1.050 159 K CA 1.087 57.389 56.287 0.026 0.000 0.942 159 K CB -0.025 32.380 32.500 -0.159 0.000 0.724 159 K HN 0.287 nan 8.250 nan 0.000 0.446 160 K N 1.032 121.527 120.400 0.157 0.000 2.097 160 K HA -0.141 4.182 4.320 0.005 0.000 0.206 160 K C 1.904 178.633 176.600 0.215 0.000 1.049 160 K CA 1.310 57.751 56.287 0.256 0.000 0.933 160 K CB -0.005 32.645 32.500 0.249 0.000 0.717 160 K HN 0.098 nan 8.250 nan 0.000 0.442 161 K N 0.553 121.026 120.400 0.122 0.000 2.155 161 K HA -0.051 4.272 4.320 0.005 0.000 0.203 161 K C 2.071 178.663 176.600 -0.013 0.000 1.052 161 K CA 0.801 57.138 56.287 0.082 0.000 0.948 161 K CB 0.023 32.591 32.500 0.114 0.000 0.728 161 K HN -0.073 nan 8.250 nan 0.000 0.448 162 V N 1.580 121.428 119.914 -0.110 0.000 2.295 162 V HA -0.263 3.860 4.120 0.005 0.000 0.246 162 V C 2.390 178.443 176.094 -0.070 0.000 1.049 162 V CA 2.100 64.274 62.300 -0.209 0.000 1.024 162 V CB -0.698 31.049 31.823 -0.126 0.000 0.648 162 V HN 0.344 nan 8.190 nan 0.000 0.447 163 A N -0.615 122.187 122.820 -0.031 0.000 1.883 163 A HA -0.276 4.047 4.320 0.005 0.000 0.217 163 A C 2.571 180.217 177.584 0.104 0.000 1.186 163 A CA 2.452 54.478 52.037 -0.017 0.000 0.624 163 A CB -0.944 18.010 19.000 -0.076 0.000 0.822 163 A HN 0.484 nan 8.150 nan 0.000 0.444 164 S N -1.117 114.730 115.700 0.244 0.000 2.359 164 S HA -0.158 4.315 4.470 0.005 0.000 0.224 164 S C 2.052 176.786 174.600 0.222 0.000 1.035 164 S CA 2.288 60.680 58.200 0.320 0.000 1.018 164 S CB -0.595 62.769 63.200 0.274 0.000 0.876 164 S HN 0.640 nan 8.310 nan 0.000 0.448 165 T N 2.573 117.215 114.554 0.145 0.000 2.821 165 T HA 0.108 4.461 4.350 0.005 0.000 0.267 165 T C 1.720 176.515 174.700 0.159 0.000 1.046 165 T CA 1.084 63.268 62.100 0.140 0.000 1.139 165 T CB -0.244 68.657 68.868 0.055 0.000 0.871 165 T HN 0.311 nan 8.240 nan 0.000 0.454 166 L N 0.423 121.723 121.223 0.127 0.000 2.109 166 L HA 0.054 4.397 4.340 0.005 0.000 0.207 166 L C 2.429 179.457 176.870 0.264 0.000 1.086 166 L CA 0.829 55.777 54.840 0.180 0.000 0.760 166 L CB -0.562 41.559 42.059 0.103 0.000 0.910 166 L HN 0.252 nan 8.230 nan 0.000 0.437 167 L N -0.033 121.328 121.223 0.230 0.000 1.994 167 L HA -0.237 4.106 4.340 0.005 0.000 0.208 167 L C 2.525 179.579 176.870 0.307 0.000 1.071 167 L CA 1.684 56.676 54.840 0.253 0.000 0.745 167 L CB -0.097 42.119 42.059 0.262 0.000 0.892 167 L HN 0.230 nan 8.230 nan 0.000 0.431 168 E N -0.710 119.678 120.200 0.314 0.000 2.028 168 E HA -0.155 4.198 4.350 0.005 0.000 0.191 168 E C 2.110 178.969 176.600 0.432 0.000 0.988 168 E CA 1.529 58.146 56.400 0.362 0.000 0.799 168 E CB -0.025 29.884 29.700 0.348 0.000 0.755 168 E HN 0.451 nan 8.360 nan 0.000 0.447 169 S N -0.282 115.619 115.700 0.336 0.000 2.470 169 S HA -0.002 4.471 4.470 0.005 0.000 0.225 169 S C 1.180 175.928 174.600 0.248 0.000 1.006 169 S CA 0.344 58.685 58.200 0.235 0.000 0.934 169 S CB 0.093 63.369 63.200 0.125 0.000 0.778 169 S HN 0.215 nan 8.310 nan 0.000 0.517 170 F N 1.361 121.391 119.950 0.135 0.000 2.539 170 F HA 0.391 4.921 4.527 0.005 0.000 0.277 170 F C 1.475 177.341 175.800 0.110 0.000 0.925 170 F CA 0.250 58.306 58.000 0.092 0.000 1.193 170 F CB -0.549 38.497 39.000 0.077 0.000 1.128 170 F HN -0.026 nan 8.300 nan 0.000 0.740 171 L N -0.689 120.491 121.223 -0.072 0.000 2.005 171 L HA -0.158 4.185 4.340 0.005 0.000 0.207 171 L C 2.418 179.188 176.870 -0.166 0.000 1.072 171 L CA 1.742 56.428 54.840 -0.257 0.000 0.744 171 L CB -0.876 41.156 42.059 -0.045 0.000 0.895 171 L HN 0.190 nan 8.230 nan 0.000 0.433 172 F N -0.719 119.171 119.950 -0.100 0.000 2.113 172 F HA -0.260 4.270 4.527 0.004 0.000 0.297 172 F C 2.482 177.966 175.800 -0.526 0.000 1.103 172 F CA 1.395 59.269 58.000 -0.210 0.000 1.248 172 F CB -0.207 38.767 39.000 -0.044 0.000 0.999 172 F HN -0.102 nan 8.300 nan 0.000 0.475 173 Y N 0.014 120.246 120.300 -0.113 0.000 2.207 173 Y HA -0.269 4.284 4.550 0.005 0.000 0.287 173 Y C 2.701 178.465 175.900 -0.227 0.000 1.156 173 Y CA 1.904 59.910 58.100 -0.158 0.000 1.182 173 Y CB -0.707 37.824 38.460 0.118 0.000 0.979 173 Y HN -0.046 nan 8.280 nan 0.000 0.521 174 S N -0.851 114.747 115.700 -0.170 0.000 2.442 174 S HA -0.140 4.333 4.470 0.005 0.000 0.236 174 S C 2.182 176.860 174.600 0.130 0.000 1.007 174 S CA 0.949 59.064 58.200 -0.141 0.000 0.965 174 S CB -0.649 62.353 63.200 -0.329 0.000 0.773 174 S HN 0.648 nan 8.310 nan 0.000 0.504 175 G N -0.040 108.694 108.800 -0.110 0.000 2.598 175 G HA2 -0.043 3.920 3.960 0.005 0.000 0.215 175 G HA3 -0.043 3.920 3.960 0.005 0.000 0.215 175 G C 0.720 175.753 174.900 0.221 0.000 1.131 175 G CA 0.063 45.159 45.100 -0.007 0.000 0.785 175 G HN 0.468 nan 8.290 nan 0.000 0.539 176 F N -0.627 119.552 119.950 0.381 0.000 2.748 176 F HA 0.172 4.702 4.527 0.005 0.000 0.299 176 F C 1.972 177.973 175.800 0.335 0.000 1.154 176 F CA -1.156 57.049 58.000 0.341 0.000 1.446 176 F CB -0.701 38.452 39.000 0.254 0.000 1.112 176 F HN 0.241 nan 8.300 nan 0.000 0.584 177 Y N 0.736 121.308 120.300 0.454 0.000 2.081 177 Y HA -0.291 4.262 4.550 0.005 0.000 0.280 177 Y C 2.444 178.455 175.900 0.185 0.000 1.163 177 Y CA 1.962 60.144 58.100 0.137 0.000 1.135 177 Y CB -0.499 38.013 38.460 0.087 0.000 0.970 177 Y HN 0.117 nan 8.280 nan 0.000 0.498 178 L N 0.735 122.291 121.223 0.555 0.000 2.017 178 L HA -0.101 4.242 4.340 0.005 0.000 0.208 178 L C -0.721 176.357 176.870 0.347 0.000 1.073 178 L CA 1.563 56.739 54.840 0.560 0.000 0.745 178 L CB -1.437 40.983 42.059 0.601 0.000 0.894 178 L HN 0.119 nan 8.230 nan 0.000 0.432 179 P HA -0.173 nan 4.420 nan 0.000 0.218 179 P C 1.706 179.085 177.300 0.130 0.000 1.149 179 P CA 1.564 64.860 63.100 0.327 0.000 0.817 179 P CB -0.157 31.816 31.700 0.455 0.000 0.785 180 M N -1.922 117.702 119.600 0.041 0.000 2.200 180 M HA -0.099 4.384 4.480 0.005 0.000 0.265 180 M C 2.342 178.503 176.300 -0.232 0.000 1.066 180 M CA 1.273 56.500 55.300 -0.121 0.000 1.127 180 M CB -1.745 30.742 32.600 -0.188 0.000 1.379 180 M HN -0.077 nan 8.290 nan 0.000 0.420 181 Y N 1.386 121.407 120.300 -0.465 0.000 2.097 181 Y HA -0.218 4.335 4.550 0.005 0.000 0.282 181 Y C 2.202 177.899 175.900 -0.338 0.000 1.152 181 Y CA 1.850 59.596 58.100 -0.591 0.000 1.136 181 Y CB -0.353 37.527 38.460 -0.967 0.000 0.975 181 Y HN 0.071 nan 8.280 nan 0.000 0.498 182 L N -1.156 120.079 121.223 0.019 0.000 2.046 182 L HA -0.232 4.111 4.340 0.005 0.000 0.208 182 L C 2.797 179.639 176.870 -0.046 0.000 1.077 182 L CA 1.604 56.482 54.840 0.062 0.000 0.747 182 L CB -0.857 41.330 42.059 0.213 0.000 0.896 182 L HN 0.203 nan 8.230 nan 0.000 0.432 183 S N -0.274 115.398 115.700 -0.046 0.000 2.383 183 S HA -0.191 4.282 4.470 0.005 0.000 0.229 183 S C 2.175 176.693 174.600 -0.136 0.000 1.030 183 S CA 1.599 59.758 58.200 -0.069 0.000 1.002 183 S CB -0.231 62.931 63.200 -0.063 0.000 0.829 183 S HN 0.602 nan 8.310 nan 0.000 0.467 184 S N -0.164 115.401 115.700 -0.225 0.000 2.515 184 S HA 0.122 4.595 4.470 0.005 0.000 0.231 184 S C 1.408 175.844 174.600 -0.272 0.000 0.987 184 S CA 0.305 58.347 58.200 -0.264 0.000 0.936 184 S CB -0.214 62.774 63.200 -0.353 0.000 0.766 184 S HN 0.418 nan 8.310 nan 0.000 0.528 185 R N 0.633 120.972 120.500 -0.268 0.000 2.507 185 R HA 0.589 4.932 4.340 0.005 0.000 0.298 185 R C 0.934 177.175 176.300 -0.099 0.000 0.999 185 R CA 0.530 56.509 56.100 -0.203 0.000 1.082 185 R CB 0.030 30.194 30.300 -0.228 0.000 1.246 185 R HN 0.444 nan 8.270 nan 0.000 0.553 186 A N -0.025 122.744 122.820 -0.085 0.000 2.887 186 A HA -0.276 4.047 4.320 0.005 0.000 0.257 186 A C -0.292 177.290 177.584 -0.004 0.000 1.372 186 A CA 1.274 53.286 52.037 -0.043 0.000 0.879 186 A CB -1.717 17.260 19.000 -0.039 0.000 1.082 186 A HN 0.278 nan 8.150 nan 0.000 0.703 187 K N -0.835 119.573 120.400 0.013 0.000 2.259 187 K HA 0.758 5.081 4.320 0.005 0.000 0.252 187 K C 0.639 177.300 176.600 0.101 0.000 0.936 187 K CA -0.578 55.750 56.287 0.069 0.000 0.810 187 K CB 1.212 33.769 32.500 0.095 0.000 1.143 187 K HN 0.653 nan 8.250 nan 0.000 0.427 188 L N 1.903 123.211 121.223 0.142 0.000 3.739 188 L HA -0.300 4.043 4.340 0.005 0.000 0.442 188 L C 1.354 178.282 176.870 0.097 0.000 1.241 188 L CA 0.703 55.641 54.840 0.163 0.000 0.819 188 L CB -2.108 40.101 42.059 0.249 0.000 1.679 188 L HN 1.003 nan 8.230 nan 0.000 0.889 189 T N -5.181 109.405 114.554 0.052 0.000 2.904 189 T HA -0.100 4.253 4.350 0.005 0.000 0.267 189 T C 1.503 176.199 174.700 -0.007 0.000 1.059 189 T CA 1.271 63.377 62.100 0.009 0.000 1.137 189 T CB -0.010 68.853 68.868 -0.008 0.000 0.879 189 T HN 0.519 nan 8.240 nan 0.000 0.467 190 N N 1.134 119.836 118.700 0.003 0.000 2.207 190 N HA -0.044 4.699 4.740 0.005 0.000 0.182 190 N C 2.053 177.542 175.510 -0.034 0.000 1.020 190 N CA 1.596 54.632 53.050 -0.023 0.000 0.858 190 N CB -0.686 37.793 38.487 -0.013 0.000 0.991 190 N HN 0.415 nan 8.380 nan 0.000 0.427 191 T N 1.658 116.219 114.554 0.011 0.000 2.699 191 T HA -0.146 4.207 4.350 0.005 0.000 0.268 191 T C 1.996 176.685 174.700 -0.017 0.000 1.036 191 T CA 1.459 63.569 62.100 0.018 0.000 1.147 191 T CB -0.286 68.673 68.868 0.152 0.000 0.862 191 T HN 0.351 nan 8.240 nan 0.000 0.446 192 A N 1.584 124.405 122.820 0.003 0.000 1.972 192 A HA -0.139 4.184 4.320 0.005 0.000 0.219 192 A C 2.085 179.584 177.584 -0.142 0.000 1.169 192 A CA 1.619 53.632 52.037 -0.041 0.000 0.635 192 A CB -0.477 18.502 19.000 -0.034 0.000 0.810 192 A HN 0.351 nan 8.150 nan 0.000 0.446 193 D N -0.009 120.301 120.400 -0.150 0.000 2.144 193 D HA -0.078 4.565 4.640 0.005 0.000 0.200 193 D C 1.823 177.923 176.300 -0.334 0.000 0.978 193 D CA 0.890 54.759 54.000 -0.219 0.000 0.833 193 D CB -0.276 40.420 40.800 -0.174 0.000 0.961 193 D HN 0.529 nan 8.370 nan 0.000 0.470 194 I N 0.903 121.282 120.570 -0.318 0.000 2.226 194 I HA -0.232 3.941 4.170 0.005 0.000 0.245 194 I C 2.081 177.877 176.117 -0.534 0.000 1.100 194 I CA 0.540 61.562 61.300 -0.464 0.000 1.374 194 I CB -0.071 37.741 38.000 -0.314 0.000 1.057 194 I HN -0.014 nan 8.210 nan 0.000 0.413 195 I N 0.737 121.087 120.570 -0.367 0.000 2.286 195 I HA -0.251 3.922 4.170 0.005 0.000 0.248 195 I C 2.557 178.363 176.117 -0.518 0.000 1.115 195 I CA 1.578 62.664 61.300 -0.357 0.000 1.392 195 I CB -1.317 36.582 38.000 -0.169 0.000 1.065 195 I HN 0.271 nan 8.210 nan 0.000 0.418 196 R N 0.276 120.506 120.500 -0.450 0.000 2.115 196 R HA -0.076 4.267 4.340 0.005 0.000 0.230 196 R C 2.349 178.339 176.300 -0.517 0.000 1.111 196 R CA 0.894 56.728 56.100 -0.443 0.000 0.976 196 R CB -0.226 29.877 30.300 -0.327 0.000 0.870 196 R HN 0.331 nan 8.270 nan 0.000 0.445 197 L N 0.229 121.028 121.223 -0.707 0.000 2.093 197 L HA -0.138 4.205 4.340 0.005 0.000 0.208 197 L C 2.267 178.720 176.870 -0.694 0.000 1.085 197 L CA 1.130 55.388 54.840 -0.969 0.000 0.755 197 L CB -0.291 40.591 42.059 -1.962 0.000 0.904 197 L HN 0.158 nan 8.230 nan 0.000 0.435 198 I N -0.120 120.069 120.570 -0.634 0.000 2.179 198 I HA -0.313 3.860 4.170 0.005 0.000 0.242 198 I C 2.408 178.270 176.117 -0.425 0.000 1.088 198 I CA 1.536 62.522 61.300 -0.523 0.000 1.357 198 I CB -0.232 37.494 38.000 -0.457 0.000 1.051 198 I HN 0.168 nan 8.210 nan 0.000 0.409 199 I N 0.425 120.653 120.570 -0.571 0.000 2.264 199 I HA -0.316 3.857 4.170 0.005 0.000 0.248 199 I C 2.763 178.746 176.117 -0.223 0.000 1.111 199 I CA 1.318 62.304 61.300 -0.523 0.000 1.382 199 I CB -0.427 37.168 38.000 -0.675 0.000 1.060 199 I HN 0.192 nan 8.210 nan 0.000 0.418 200 R N 0.830 121.192 120.500 -0.230 0.000 2.120 200 R HA -0.186 4.157 4.340 0.005 0.000 0.234 200 R C 1.683 177.942 176.300 -0.067 0.000 1.123 200 R CA 1.741 57.767 56.100 -0.123 0.000 0.975 200 R CB -0.083 30.124 30.300 -0.154 0.000 0.866 200 R HN 0.342 nan 8.270 nan 0.000 0.446 201 D N -0.009 120.343 120.400 -0.081 0.000 2.120 201 D HA -0.143 4.500 4.640 0.005 0.000 0.202 201 D C 1.715 177.761 176.300 -0.423 0.000 0.972 201 D CA 1.045 54.944 54.000 -0.168 0.000 0.837 201 D CB -0.228 40.600 40.800 0.046 0.000 0.989 201 D HN 0.201 nan 8.370 nan 0.000 0.469 202 E N 0.786 120.859 120.200 -0.212 0.000 2.110 202 E HA -0.136 4.217 4.350 0.005 0.000 0.193 202 E C 1.955 178.709 176.600 0.257 0.000 0.988 202 E CA 0.909 57.310 56.400 0.001 0.000 0.804 202 E CB -0.251 29.546 29.700 0.162 0.000 0.745 202 E HN -0.010 nan 8.360 nan 0.000 0.458 203 S N -1.192 114.671 115.700 0.273 0.000 2.370 203 S HA -0.147 4.326 4.470 0.005 0.000 0.226 203 S C 1.879 176.642 174.600 0.272 0.000 1.033 203 S CA 1.428 59.822 58.200 0.323 0.000 1.011 203 S CB -0.264 63.081 63.200 0.241 0.000 0.852 203 S HN 0.208 nan 8.310 nan 0.000 0.457 204 V N 1.341 121.378 119.914 0.205 0.000 2.407 204 V HA -0.095 4.028 4.120 0.005 0.000 0.245 204 V C 2.031 178.406 176.094 0.468 0.000 1.041 204 V CA 1.909 64.388 62.300 0.299 0.000 1.040 204 V CB -0.952 30.992 31.823 0.202 0.000 0.671 204 V HN 0.626 nan 8.190 nan 0.000 0.455 205 H N 0.269 119.527 119.070 0.313 0.000 2.290 205 H HA -0.140 4.419 4.556 0.005 0.000 0.298 205 H C 2.406 177.939 175.328 0.342 0.000 1.087 205 H CA 1.124 57.367 56.048 0.326 0.000 1.291 205 H CB -0.343 29.578 29.762 0.266 0.000 1.369 205 H HN 0.503 nan 8.280 nan 0.000 0.492 206 G N -0.015 109.058 108.800 0.456 0.000 2.408 206 G HA2 -0.318 3.645 3.960 0.005 0.000 0.217 206 G HA3 -0.318 3.645 3.960 0.005 0.000 0.217 206 G C 1.552 176.647 174.900 0.324 0.000 1.150 206 G CA 0.829 46.134 45.100 0.342 0.000 0.776 206 G HN 0.484 nan 8.290 nan 0.000 0.542 207 Y N 0.084 120.538 120.300 0.256 0.000 2.181 207 Y HA -0.142 4.411 4.550 0.005 0.000 0.288 207 Y C 2.375 178.458 175.900 0.305 0.000 1.146 207 Y CA 1.536 59.774 58.100 0.231 0.000 1.164 207 Y CB -0.453 38.124 38.460 0.194 0.000 0.982 207 Y HN 0.219 nan 8.280 nan 0.000 0.515 208 Y N 0.355 120.666 120.300 0.019 0.000 2.184 208 Y HA -0.116 4.437 4.550 0.005 0.000 0.290 208 Y C 2.125 178.082 175.900 0.095 0.000 1.129 208 Y CA 1.840 59.904 58.100 -0.061 0.000 1.144 208 Y CB -0.565 37.999 38.460 0.174 0.000 0.995 208 Y HN 0.163 nan 8.280 nan 0.000 0.513 209 I N -0.193 120.474 120.570 0.163 0.000 2.394 209 I HA -0.185 3.987 4.170 0.005 0.000 0.251 209 I C 2.580 178.720 176.117 0.038 0.000 1.136 209 I CA 1.279 62.628 61.300 0.082 0.000 1.425 209 I CB -0.838 37.282 38.000 0.200 0.000 1.079 209 I HN 0.350 nan 8.210 nan 0.000 0.425 210 G N 0.196 109.032 108.800 0.059 0.000 2.422 210 G HA2 -0.328 3.635 3.960 0.005 0.000 0.218 210 G HA3 -0.328 3.635 3.960 0.005 0.000 0.218 210 G C 1.616 176.528 174.900 0.020 0.000 1.146 210 G CA 0.680 45.812 45.100 0.052 0.000 0.769 210 G HN 0.423 nan 8.290 nan 0.000 0.547 211 Y N 1.623 121.786 120.300 -0.227 0.000 2.145 211 Y HA -0.055 4.498 4.550 0.005 0.000 0.286 211 Y C 2.643 178.416 175.900 -0.213 0.000 1.145 211 Y CA 1.980 59.917 58.100 -0.273 0.000 1.148 211 Y CB 0.006 38.178 38.460 -0.479 0.000 0.981 211 Y HN -0.019 nan 8.280 nan 0.000 0.507 212 K N -0.305 119.880 120.400 -0.358 0.000 2.097 212 K HA -0.228 4.095 4.320 0.005 0.000 0.206 212 K C 2.024 178.471 176.600 -0.254 0.000 1.049 212 K CA 1.707 57.760 56.287 -0.391 0.000 0.933 212 K CB -1.126 31.221 32.500 -0.256 0.000 0.717 212 K HN 0.530 nan 8.250 nan 0.000 0.442 213 Y N 2.563 122.719 120.300 -0.239 0.000 2.128 213 Y HA -0.253 4.299 4.550 0.005 0.000 0.284 213 Y C 2.303 178.051 175.900 -0.253 0.000 1.154 213 Y CA 1.733 59.707 58.100 -0.209 0.000 1.149 213 Y CB -0.280 38.093 38.460 -0.146 0.000 0.976 213 Y HN 0.129 nan 8.280 nan 0.000 0.505 214 Q N -0.104 119.509 119.800 -0.311 0.000 2.096 214 Q HA -0.322 4.020 4.340 0.005 0.000 0.204 214 Q C 2.383 178.125 176.000 -0.429 0.000 0.982 214 Q CA 2.088 57.652 55.803 -0.399 0.000 0.850 214 Q CB -0.334 28.270 28.738 -0.224 0.000 0.901 214 Q HN 0.711 nan 8.270 nan 0.000 0.422 215 Q N -0.055 119.463 119.800 -0.469 0.000 2.119 215 Q HA -0.132 4.211 4.340 0.005 0.000 0.201 215 Q C 1.956 177.754 176.000 -0.337 0.000 0.972 215 Q CA 1.517 57.071 55.803 -0.414 0.000 0.847 215 Q CB -0.213 28.197 28.738 -0.546 0.000 0.903 215 Q HN 0.379 nan 8.270 nan 0.000 0.433 216 G N 0.419 108.996 108.800 -0.372 0.000 2.394 216 G HA2 -0.186 3.777 3.960 0.005 0.000 0.215 216 G HA3 -0.186 3.777 3.960 0.005 0.000 0.215 216 G C 1.361 176.034 174.900 -0.378 0.000 1.165 216 G CA 0.633 45.536 45.100 -0.328 0.000 0.784 216 G HN 0.300 nan 8.290 nan 0.000 0.535 217 V N 0.268 119.849 119.914 -0.556 0.000 2.667 217 V HA 0.063 4.186 4.120 0.005 0.000 0.252 217 V C 2.490 178.415 176.094 -0.282 0.000 1.065 217 V CA 1.463 63.459 62.300 -0.507 0.000 1.083 217 V CB -0.231 31.124 31.823 -0.780 0.000 0.692 217 V HN 0.210 nan 8.190 nan 0.000 0.468 218 K N -0.125 120.119 120.400 -0.260 0.000 2.439 218 K HA -0.068 4.255 4.320 0.005 0.000 0.197 218 K C 1.776 178.302 176.600 -0.123 0.000 1.041 218 K CA 0.655 56.846 56.287 -0.160 0.000 0.970 218 K CB -0.044 32.365 32.500 -0.152 0.000 0.773 218 K HN 0.471 nan 8.250 nan 0.000 0.479 219 K N 0.372 120.686 120.400 -0.142 0.000 2.486 219 K HA 0.088 4.411 4.320 0.005 0.000 0.194 219 K C 0.777 177.332 176.600 -0.075 0.000 1.033 219 K CA 0.224 56.451 56.287 -0.101 0.000 1.004 219 K CB 0.192 32.625 32.500 -0.111 0.000 0.798 219 K HN 0.039 nan 8.250 nan 0.000 0.495 220 L N 0.728 121.906 121.223 -0.075 0.000 2.431 220 L HA 0.160 4.503 4.340 0.005 0.000 0.260 220 L C 0.869 177.729 176.870 -0.017 0.000 1.098 220 L CA -0.802 54.018 54.840 -0.033 0.000 0.800 220 L CB 1.097 43.152 42.059 -0.006 0.000 1.210 220 L HN 0.048 nan 8.230 nan 0.000 0.465 221 S N -0.694 115.005 115.700 -0.001 0.000 2.580 221 S HA -0.028 4.445 4.470 0.005 0.000 0.266 221 S C 0.760 175.363 174.600 0.004 0.000 1.354 221 S CA -0.282 57.918 58.200 -0.001 0.000 1.008 221 S CB 1.155 64.356 63.200 0.001 0.000 0.898 221 S HN 0.664 nan 8.310 nan 0.000 0.555 222 E N 1.551 121.750 120.200 -0.001 0.000 2.106 222 E HA -0.021 4.332 4.350 0.005 0.000 0.192 222 E C 2.154 178.755 176.600 0.002 0.000 0.984 222 E CA 1.631 58.031 56.400 0.001 0.000 0.806 222 E CB -0.846 28.853 29.700 -0.003 0.000 0.750 222 E HN 0.804 nan 8.360 nan 0.000 0.458 223 A N 0.658 123.476 122.820 -0.003 0.000 1.902 223 A HA -0.209 4.114 4.320 0.005 0.000 0.217 223 A C 2.088 179.670 177.584 -0.004 0.000 1.181 223 A CA 1.667 53.698 52.037 -0.010 0.000 0.623 223 A CB -0.503 18.489 19.000 -0.014 0.000 0.818 223 A HN 0.274 nan 8.150 nan 0.000 0.443 224 E N -0.494 119.716 120.200 0.017 0.000 2.106 224 E HA -0.200 4.153 4.350 0.005 0.000 0.192 224 E C 2.282 178.961 176.600 0.131 0.000 0.984 224 E CA 1.175 57.606 56.400 0.052 0.000 0.806 224 E CB -0.161 29.590 29.700 0.085 0.000 0.750 224 E HN 0.741 nan 8.360 nan 0.000 0.458 225 Q N 0.328 120.188 119.800 0.100 0.000 2.124 225 Q HA -0.205 4.138 4.340 0.005 0.000 0.202 225 Q C 1.945 177.998 176.000 0.090 0.000 0.977 225 Q CA 1.234 57.110 55.803 0.122 0.000 0.850 225 Q CB -0.046 28.726 28.738 0.057 0.000 0.901 225 Q HN 0.143 nan 8.270 nan 0.000 0.429 226 E N 0.845 121.053 120.200 0.013 0.000 2.208 226 E HA -0.151 4.202 4.350 0.005 0.000 0.193 226 E C 1.493 178.045 176.600 -0.079 0.000 0.988 226 E CA 0.748 57.113 56.400 -0.059 0.000 0.828 226 E CB 0.232 29.893 29.700 -0.064 0.000 0.763 226 E HN 0.305 nan 8.360 nan 0.000 0.478 227 E N -0.812 119.353 120.200 -0.059 0.000 2.077 227 E HA -0.206 4.147 4.350 0.005 0.000 0.193 227 E C 1.622 178.151 176.600 -0.119 0.000 0.989 227 E CA 1.091 57.420 56.400 -0.119 0.000 0.800 227 E CB -0.151 29.442 29.700 -0.179 0.000 0.746 227 E HN 0.384 nan 8.360 nan 0.000 0.452 228 Y N 1.060 121.376 120.300 0.027 0.000 2.242 228 Y HA -0.168 4.385 4.550 0.004 0.000 0.291 228 Y C 2.362 178.324 175.900 0.103 0.000 1.137 228 Y CA 1.265 59.449 58.100 0.140 0.000 1.181 228 Y CB -0.046 38.535 38.460 0.202 0.000 0.989 228 Y HN -0.095 nan 8.280 nan 0.000 0.527 229 K N 0.016 120.411 120.400 -0.009 0.000 2.057 229 K HA -0.137 4.186 4.320 0.005 0.000 0.206 229 K C 2.286 178.475 176.600 -0.685 0.000 1.050 229 K CA 1.033 56.946 56.287 -0.624 0.000 0.935 229 K CB -0.234 31.731 32.500 -0.891 0.000 0.715 229 K HN 0.231 nan 8.250 nan 0.000 0.439 230 A N 0.581 123.181 122.820 -0.367 0.000 1.902 230 A HA -0.210 4.113 4.320 0.005 0.000 0.217 230 A C 2.054 179.579 177.584 -0.098 0.000 1.181 230 A CA 1.542 53.438 52.037 -0.235 0.000 0.623 230 A CB -0.981 17.944 19.000 -0.126 0.000 0.818 230 A HN 0.622 nan 8.150 nan 0.000 0.443 231 Y N 1.182 121.403 120.300 -0.132 0.000 2.114 231 Y HA -0.251 4.302 4.550 0.005 0.000 0.282 231 Y C 2.505 178.383 175.900 -0.036 0.000 1.165 231 Y CA 2.560 60.618 58.100 -0.070 0.000 1.148 231 Y CB -0.744 37.670 38.460 -0.077 0.000 0.972 231 Y HN 0.277 nan 8.280 nan 0.000 0.504 232 T N 1.132 115.529 114.554 -0.263 0.000 2.746 232 T HA -0.172 4.181 4.350 0.005 0.000 0.267 232 T C 1.716 176.365 174.700 -0.085 0.000 1.039 232 T CA 1.761 63.689 62.100 -0.286 0.000 1.142 232 T CB -0.688 68.198 68.868 0.030 0.000 0.866 232 T HN 0.451 nan 8.240 nan 0.000 0.444 233 F N 1.351 121.160 119.950 -0.235 0.000 2.186 233 F HA -0.105 4.424 4.527 0.005 0.000 0.299 233 F C 2.402 178.108 175.800 -0.156 0.000 1.090 233 F CA 0.276 58.157 58.000 -0.200 0.000 1.307 233 F CB -0.174 38.699 39.000 -0.213 0.000 1.019 233 F HN 0.118 nan 8.300 nan 0.000 0.489 234 D N 0.556 120.972 120.400 0.026 0.000 2.117 234 D HA -0.157 4.486 4.640 0.005 0.000 0.198 234 D C 2.036 178.322 176.300 -0.022 0.000 0.982 234 D CA 0.830 54.835 54.000 0.008 0.000 0.828 234 D CB -0.554 40.245 40.800 -0.001 0.000 0.967 234 D HN 0.159 nan 8.370 nan 0.000 0.464 235 L N 0.149 121.266 121.223 -0.177 0.000 2.056 235 L HA -0.074 4.269 4.340 0.005 0.000 0.207 235 L C 2.139 178.959 176.870 -0.085 0.000 1.078 235 L CA 1.438 56.177 54.840 -0.169 0.000 0.749 235 L CB -0.576 41.214 42.059 -0.448 0.000 0.901 235 L HN -0.051 nan 8.230 nan 0.000 0.433 236 M N -1.508 118.031 119.600 -0.103 0.000 2.080 236 M HA -0.275 4.208 4.480 0.005 0.000 0.260 236 M C 2.164 178.425 176.300 -0.064 0.000 1.068 236 M CA 1.929 57.157 55.300 -0.119 0.000 1.109 236 M CB -0.790 31.724 32.600 -0.143 0.000 1.342 236 M HN 0.381 nan 8.290 nan 0.000 0.405 237 Y N 0.603 120.846 120.300 -0.095 0.000 2.242 237 Y HA -0.191 4.362 4.550 0.005 0.000 0.291 237 Y C 1.813 177.770 175.900 0.096 0.000 1.137 237 Y CA 1.957 60.056 58.100 -0.003 0.000 1.181 237 Y CB -0.343 38.089 38.460 -0.048 0.000 0.989 237 Y HN 0.330 nan 8.280 nan 0.000 0.527 238 D N -0.031 120.442 120.400 0.121 0.000 2.104 238 D HA -0.210 4.433 4.640 0.005 0.000 0.194 238 D C 2.241 178.568 176.300 0.046 0.000 0.994 238 D CA 1.653 55.701 54.000 0.080 0.000 0.830 238 D CB -0.482 40.365 40.800 0.079 0.000 0.959 238 D HN 0.342 nan 8.370 nan 0.000 0.452 239 L N -0.472 120.786 121.223 0.059 0.000 2.093 239 L HA -0.169 4.174 4.340 0.005 0.000 0.208 239 L C 2.359 179.355 176.870 0.210 0.000 1.085 239 L CA 0.745 55.665 54.840 0.132 0.000 0.755 239 L CB -0.392 41.777 42.059 0.184 0.000 0.904 239 L HN 0.090 nan 8.230 nan 0.000 0.435 240 Y N 1.226 121.481 120.300 -0.075 0.000 2.145 240 Y HA -0.273 4.280 4.550 0.005 0.000 0.286 240 Y C 2.446 178.307 175.900 -0.066 0.000 1.145 240 Y CA 1.730 59.797 58.100 -0.055 0.000 1.148 240 Y CB -0.173 38.107 38.460 -0.300 0.000 0.981 240 Y HN 0.172 nan 8.280 nan 0.000 0.507 241 E N -0.270 119.775 120.200 -0.257 0.000 2.085 241 E HA -0.275 4.078 4.350 0.005 0.000 0.194 241 E C 1.970 178.480 176.600 -0.150 0.000 0.994 241 E CA 1.371 57.611 56.400 -0.267 0.000 0.801 241 E CB -0.336 29.294 29.700 -0.118 0.000 0.743 241 E HN 0.511 nan 8.360 nan 0.000 0.453 242 N N 0.824 119.490 118.700 -0.056 0.000 2.166 242 N HA -0.203 4.540 4.740 0.005 0.000 0.186 242 N C 1.725 177.236 175.510 0.002 0.000 1.019 242 N CA 1.265 54.306 53.050 -0.015 0.000 0.856 242 N CB 0.063 38.553 38.487 0.005 0.000 0.993 242 N HN -0.020 nan 8.380 nan 0.000 0.426 243 E N -0.013 120.194 120.200 0.011 0.000 2.150 243 E HA -0.034 4.319 4.350 0.005 0.000 0.193 243 E C 1.741 178.344 176.600 0.005 0.000 0.985 243 E CA 0.636 57.065 56.400 0.048 0.000 0.814 243 E CB -0.190 29.580 29.700 0.118 0.000 0.752 243 E HN 0.360 nan 8.360 nan 0.000 0.466 244 I N 0.930 121.393 120.570 -0.178 0.000 2.163 244 I HA -0.246 3.927 4.170 0.005 0.000 0.243 244 I C 2.387 178.470 176.117 -0.056 0.000 1.085 244 I CA 1.629 62.813 61.300 -0.194 0.000 1.347 244 I CB -0.983 36.804 38.000 -0.356 0.000 1.044 244 I HN 0.356 nan 8.210 nan 0.000 0.408 245 E N 0.204 120.389 120.200 -0.025 0.000 2.072 245 E HA -0.283 4.070 4.350 0.005 0.000 0.191 245 E C 2.397 179.038 176.600 0.069 0.000 0.985 245 E CA 1.090 57.499 56.400 0.015 0.000 0.801 245 E CB -0.280 29.431 29.700 0.020 0.000 0.750 245 E HN 0.433 nan 8.360 nan 0.000 0.452 246 Y N 1.327 121.612 120.300 -0.026 0.000 2.181 246 Y HA -0.199 4.355 4.550 0.005 0.000 0.288 246 Y C 2.298 178.209 175.900 0.018 0.000 1.146 246 Y CA 2.161 60.262 58.100 0.001 0.000 1.164 246 Y CB -0.519 37.941 38.460 -0.001 0.000 0.982 246 Y HN 0.022 nan 8.280 nan 0.000 0.515 247 T N 0.222 114.840 114.554 0.107 0.000 2.708 247 T HA -0.178 4.175 4.350 0.005 0.000 0.266 247 T C 1.613 176.355 174.700 0.070 0.000 1.037 247 T CA 1.788 63.970 62.100 0.136 0.000 1.146 247 T CB -0.225 68.717 68.868 0.124 0.000 0.865 247 T HN 0.446 nan 8.240 nan 0.000 0.435 248 E N 0.891 121.093 120.200 0.003 0.000 2.085 248 E HA -0.162 4.191 4.350 0.005 0.000 0.194 248 E C 2.056 178.607 176.600 -0.081 0.000 0.994 248 E CA 1.269 57.654 56.400 -0.026 0.000 0.801 248 E CB -0.115 29.567 29.700 -0.029 0.000 0.743 248 E HN 0.391 nan 8.360 nan 0.000 0.453 249 D N 0.347 120.680 120.400 -0.110 0.000 2.144 249 D HA -0.119 4.523 4.640 0.005 0.000 0.200 249 D C 1.855 177.985 176.300 -0.284 0.000 0.978 249 D CA 0.750 54.657 54.000 -0.155 0.000 0.833 249 D CB -0.021 40.718 40.800 -0.101 0.000 0.961 249 D HN 0.126 nan 8.370 nan 0.000 0.470 250 I N -0.465 119.841 120.570 -0.441 0.000 2.353 250 I HA -0.197 3.976 4.170 0.005 0.000 0.248 250 I C 1.392 177.073 176.117 -0.726 0.000 1.119 250 I CA 1.219 62.087 61.300 -0.721 0.000 1.417 250 I CB -0.584 36.747 38.000 -1.116 0.000 1.078 250 I HN 0.057 nan 8.210 nan 0.000 0.421 251 Y N -0.104 120.007 120.300 -0.315 0.000 2.445 251 Y HA 0.118 4.671 4.550 0.005 0.000 0.247 251 Y C 1.913 177.626 175.900 -0.312 0.000 1.129 251 Y CA -0.451 57.435 58.100 -0.358 0.000 1.251 251 Y CB -0.137 38.171 38.460 -0.254 0.000 1.176 251 Y HN 0.059 nan 8.280 nan 0.000 0.522 252 D N 0.673 121.008 120.400 -0.108 0.000 2.123 252 D HA -0.173 4.470 4.640 0.005 0.000 0.196 252 D C 1.379 177.594 176.300 -0.141 0.000 0.992 252 D CA 1.586 55.527 54.000 -0.097 0.000 0.833 252 D CB -0.037 40.712 40.800 -0.085 0.000 0.954 252 D HN 0.292 nan 8.370 nan 0.000 0.455 253 D N -0.136 120.145 120.400 -0.198 0.000 2.144 253 D HA -0.051 4.592 4.640 0.005 0.000 0.200 253 D C 2.235 178.395 176.300 -0.234 0.000 0.978 253 D CA 0.305 54.187 54.000 -0.196 0.000 0.833 253 D CB -0.187 40.483 40.800 -0.217 0.000 0.961 253 D HN 0.232 nan 8.370 nan 0.000 0.470 254 L N -0.495 120.500 121.223 -0.380 0.000 2.275 254 L HA 0.031 4.374 4.340 0.005 0.000 0.215 254 L C 1.641 178.331 176.870 -0.301 0.000 1.119 254 L CA 0.887 55.412 54.840 -0.524 0.000 0.790 254 L CB -0.222 41.069 42.059 -1.280 0.000 0.919 254 L HN 0.188 nan 8.230 nan 0.000 0.443 255 G N -2.016 106.682 108.800 -0.169 0.000 2.141 255 G HA2 -0.232 3.731 3.960 0.005 0.000 0.242 255 G HA3 -0.232 3.731 3.960 0.005 0.000 0.242 255 G C 0.191 175.197 174.900 0.177 0.000 0.982 255 G CA 0.059 45.172 45.100 0.021 0.000 0.662 255 G HN 0.303 nan 8.290 nan 0.000 0.527 256 W N 0.761 121.983 121.300 -0.129 0.000 3.256 256 W HA 0.288 4.951 4.660 0.005 0.000 0.269 256 W C 1.909 178.223 176.519 -0.341 0.000 1.310 256 W CA 0.589 57.779 57.345 -0.259 0.000 1.673 256 W CB -1.251 27.968 29.460 -0.402 0.000 1.115 256 W HN 0.219 nan 8.180 nan 0.000 0.686 257 T N 0.667 115.206 114.554 -0.025 0.000 2.720 257 T HA -0.198 4.155 4.350 0.005 0.000 0.268 257 T C 1.630 176.257 174.700 -0.121 0.000 1.037 257 T CA 1.794 63.837 62.100 -0.096 0.000 1.144 257 T CB 0.046 68.898 68.868 -0.026 0.000 0.864 257 T HN -0.003 nan 8.240 nan 0.000 0.444 258 E N 0.968 121.133 120.200 -0.060 0.000 2.077 258 E HA -0.108 4.245 4.350 0.005 0.000 0.193 258 E C 2.077 178.642 176.600 -0.058 0.000 0.989 258 E CA 1.007 57.383 56.400 -0.040 0.000 0.800 258 E CB -0.499 29.198 29.700 -0.005 0.000 0.746 258 E HN 0.453 nan 8.360 nan 0.000 0.452 259 D N -0.021 120.328 120.400 -0.086 0.000 2.149 259 D HA -0.089 4.554 4.640 0.005 0.000 0.201 259 D C 1.909 178.094 176.300 -0.192 0.000 0.972 259 D CA 0.518 54.478 54.000 -0.067 0.000 0.835 259 D CB 0.219 41.031 40.800 0.021 0.000 0.966 259 D HN -0.063 nan 8.370 nan 0.000 0.476 260 V N 0.528 120.123 119.914 -0.531 0.000 2.407 260 V HA -0.200 3.923 4.120 0.005 0.000 0.248 260 V C 2.323 178.337 176.094 -0.133 0.000 1.055 260 V CA 1.529 63.467 62.300 -0.603 0.000 1.049 260 V CB -0.390 30.846 31.823 -0.979 0.000 0.662 260 V HN 0.200 nan 8.190 nan 0.000 0.455 261 K N -0.169 120.172 120.400 -0.098 0.000 2.097 261 K HA -0.110 4.213 4.320 0.005 0.000 0.205 261 K C 2.397 179.029 176.600 0.054 0.000 1.050 261 K CA 1.126 57.411 56.287 -0.002 0.000 0.938 261 K CB -0.216 32.275 32.500 -0.015 0.000 0.718 261 K HN 0.397 nan 8.250 nan 0.000 0.442 262 R N -0.021 120.514 120.500 0.059 0.000 2.091 262 R HA -0.132 4.211 4.340 0.005 0.000 0.238 262 R C 2.164 178.601 176.300 0.227 0.000 1.136 262 R CA 1.491 57.653 56.100 0.104 0.000 0.959 262 R CB -0.367 29.991 30.300 0.097 0.000 0.856 262 R HN 0.226 nan 8.270 nan 0.000 0.437 263 F N 1.402 121.394 119.950 0.070 0.000 2.171 263 F HA -0.179 4.351 4.527 0.005 0.000 0.300 263 F C 1.993 177.930 175.800 0.229 0.000 1.090 263 F CA 0.930 59.024 58.000 0.156 0.000 1.293 263 F CB 0.068 39.168 39.000 0.166 0.000 1.013 263 F HN -0.050 nan 8.300 nan 0.000 0.486 264 L N -0.019 121.321 121.223 0.196 0.000 2.042 264 L HA -0.253 4.090 4.340 0.005 0.000 0.210 264 L C 2.539 179.579 176.870 0.284 0.000 1.076 264 L CA 1.527 56.518 54.840 0.252 0.000 0.749 264 L CB -0.733 41.526 42.059 0.333 0.000 0.893 264 L HN 0.107 nan 8.230 nan 0.000 0.432 265 R N -1.298 119.225 120.500 0.038 0.000 2.090 265 R HA -0.176 4.167 4.340 0.005 0.000 0.228 265 R C 2.292 178.614 176.300 0.038 0.000 1.110 265 R CA 1.309 57.222 56.100 -0.312 0.000 0.973 265 R CB -0.485 29.401 30.300 -0.690 0.000 0.869 265 R HN 0.253 nan 8.270 nan 0.000 0.440 266 Y N 2.330 122.652 120.300 0.038 0.000 2.081 266 Y HA -0.290 4.263 4.550 0.005 0.000 0.280 266 Y C 1.864 177.804 175.900 0.066 0.000 1.163 266 Y CA 1.801 59.956 58.100 0.093 0.000 1.135 266 Y CB -0.155 38.419 38.460 0.190 0.000 0.970 266 Y HN 0.030 nan 8.280 nan 0.000 0.498 267 N N 0.212 119.026 118.700 0.189 0.000 2.270 267 N HA -0.106 4.637 4.740 0.005 0.000 0.181 267 N C 1.926 177.554 175.510 0.197 0.000 1.016 267 N CA 1.161 54.280 53.050 0.115 0.000 0.870 267 N CB -0.678 37.832 38.487 0.038 0.000 0.979 267 N HN 0.524 nan 8.380 nan 0.000 0.431 268 A N 1.559 124.527 122.820 0.246 0.000 1.902 268 A HA -0.145 4.178 4.320 0.005 0.000 0.217 268 A C 2.059 179.647 177.584 0.007 0.000 1.181 268 A CA 1.438 53.485 52.037 0.017 0.000 0.623 268 A CB -0.490 18.483 19.000 -0.045 0.000 0.818 268 A HN 0.203 nan 8.150 nan 0.000 0.443 269 N N 0.024 118.744 118.700 0.033 0.000 2.120 269 N HA -0.102 4.641 4.740 0.005 0.000 0.188 269 N C 1.610 177.082 175.510 -0.063 0.000 1.024 269 N CA 1.216 54.251 53.050 -0.025 0.000 0.852 269 N CB -0.218 38.249 38.487 -0.034 0.000 1.003 269 N HN 0.329 nan 8.380 nan 0.000 0.424 270 K N 0.971 121.297 120.400 -0.124 0.000 2.057 270 K HA 0.060 4.383 4.320 0.005 0.000 0.207 270 K C 1.921 178.502 176.600 -0.032 0.000 1.049 270 K CA 0.887 57.102 56.287 -0.121 0.000 0.931 270 K CB -0.536 31.841 32.500 -0.204 0.000 0.714 270 K HN 0.156 nan 8.250 nan 0.000 0.440 271 A N 1.509 124.333 122.820 0.007 0.000 1.902 271 A HA -0.118 4.205 4.320 0.005 0.000 0.217 271 A C 2.358 179.973 177.584 0.052 0.000 1.181 271 A CA 1.222 53.291 52.037 0.053 0.000 0.623 271 A CB -0.665 18.398 19.000 0.105 0.000 0.818 271 A HN 0.182 nan 8.150 nan 0.000 0.443 272 L N -0.412 120.844 121.223 0.056 0.000 2.046 272 L HA -0.237 4.106 4.340 0.005 0.000 0.208 272 L C 2.327 179.267 176.870 0.116 0.000 1.077 272 L CA 1.724 56.648 54.840 0.140 0.000 0.747 272 L CB -0.733 41.409 42.059 0.139 0.000 0.896 272 L HN 0.517 nan 8.230 nan 0.000 0.432 273 N N -0.149 118.591 118.700 0.066 0.000 2.166 273 N HA -0.182 4.561 4.740 0.005 0.000 0.186 273 N C 1.464 177.005 175.510 0.051 0.000 1.019 273 N CA 0.974 54.058 53.050 0.056 0.000 0.856 273 N CB -0.132 38.374 38.487 0.033 0.000 0.993 273 N HN 0.315 nan 8.380 nan 0.000 0.426 274 N N 0.875 119.610 118.700 0.059 0.000 2.364 274 N HA -0.049 4.694 4.740 0.005 0.000 0.183 274 N C 1.147 176.677 175.510 0.034 0.000 1.022 274 N CA 0.659 53.761 53.050 0.087 0.000 0.883 274 N CB -0.024 38.530 38.487 0.111 0.000 0.965 274 N HN 0.317 nan 8.380 nan 0.000 0.438 275 L N -1.012 120.190 121.223 -0.036 0.000 2.592 275 L HA 0.218 4.561 4.340 0.005 0.000 0.227 275 L C 1.069 177.714 176.870 -0.374 0.000 1.127 275 L CA 0.121 54.878 54.840 -0.139 0.000 0.884 275 L CB -0.010 41.913 42.059 -0.227 0.000 1.065 275 L HN 0.157 nan 8.230 nan 0.000 0.457 276 G N -1.138 107.516 108.800 -0.242 0.000 2.141 276 G HA2 -0.277 3.686 3.960 0.005 0.000 0.231 276 G HA3 -0.277 3.686 3.960 0.005 0.000 0.231 276 G C -0.278 174.529 174.900 -0.155 0.000 0.984 276 G CA -0.419 44.554 45.100 -0.211 0.000 0.660 276 G HN 0.175 nan 8.290 nan 0.000 0.525 277 Y N 0.999 121.383 120.300 0.141 0.000 2.487 277 Y HA 0.600 5.152 4.550 0.005 0.000 0.337 277 Y C 0.710 176.693 175.900 0.139 0.000 1.076 277 Y CA -1.900 56.304 58.100 0.174 0.000 1.115 277 Y CB 0.901 39.541 38.460 0.300 0.000 1.235 277 Y HN 0.298 nan 8.280 nan 0.000 0.468 278 E N 0.860 121.246 120.200 0.310 0.000 2.409 278 E HA 0.283 4.636 4.350 0.005 0.000 0.257 278 E C 0.163 176.796 176.600 0.055 0.000 1.150 278 E CA -0.273 56.215 56.400 0.146 0.000 0.942 278 E CB 0.603 30.366 29.700 0.106 0.000 0.979 278 E HN 0.738 nan 8.360 nan 0.000 0.447 279 G N 0.329 109.109 108.800 -0.033 0.000 2.507 279 G HA2 0.322 4.285 3.960 0.005 0.000 0.271 279 G HA3 0.322 4.285 3.960 0.005 0.000 0.271 279 G C 0.619 175.330 174.900 -0.316 0.000 1.189 279 G CA -0.673 44.350 45.100 -0.127 0.000 0.859 279 G HN 0.528 nan 8.290 nan 0.000 0.542 280 L N -0.491 120.421 121.223 -0.518 0.000 2.418 280 L HA 0.253 4.596 4.340 0.005 0.000 0.218 280 L C -0.096 176.226 176.870 -0.913 0.000 1.125 280 L CA 0.303 54.635 54.840 -0.847 0.000 0.835 280 L CB -0.117 41.260 42.059 -1.136 0.000 0.953 280 L HN 0.263 nan 8.230 nan 0.000 0.454 281 F N -0.452 119.385 119.950 -0.189 0.000 2.495 281 F HA 0.445 4.975 4.527 0.005 0.000 0.327 281 F C -2.023 173.734 175.800 -0.072 0.000 1.103 281 F CA -3.194 54.732 58.000 -0.123 0.000 0.949 281 F CB 0.364 39.295 39.000 -0.116 0.000 1.142 281 F HN -0.295 nan 8.300 nan 0.000 0.457 282 P HA 0.074 nan 4.420 nan 0.000 0.267 282 P C 0.704 178.068 177.300 0.106 0.000 1.200 282 P CA 0.143 63.291 63.100 0.081 0.000 0.772 282 P CB 0.551 32.293 31.700 0.071 0.000 0.855 283 T N 0.269 114.871 114.554 0.080 0.000 2.833 283 T HA -0.157 4.196 4.350 0.005 0.000 0.269 283 T C 1.071 175.832 174.700 0.102 0.000 1.054 283 T CA 1.878 64.032 62.100 0.091 0.000 1.135 283 T CB -0.721 68.191 68.868 0.072 0.000 0.869 283 T HN 0.644 nan 8.240 nan 0.000 0.466 284 D N 1.322 121.773 120.400 0.085 0.000 2.363 284 D HA -0.069 4.574 4.640 0.005 0.000 0.226 284 D C 1.220 177.570 176.300 0.083 0.000 1.020 284 D CA 0.469 54.517 54.000 0.080 0.000 0.892 284 D CB -0.387 40.450 40.800 0.063 0.000 0.900 284 D HN 0.393 nan 8.370 nan 0.000 0.531 285 E N -0.515 119.741 120.200 0.094 0.000 2.465 285 E HA 0.032 4.385 4.350 0.005 0.000 0.191 285 E C 0.538 177.180 176.600 0.069 0.000 1.053 285 E CA 0.405 56.851 56.400 0.077 0.000 0.869 285 E CB 0.308 30.061 29.700 0.088 0.000 0.977 285 E HN 0.412 nan 8.360 nan 0.000 0.483 286 T N -2.071 112.556 114.554 0.123 0.000 3.228 286 T HA 0.208 4.561 4.350 0.005 0.000 0.278 286 T C 0.419 175.256 174.700 0.230 0.000 1.014 286 T CA -0.574 61.647 62.100 0.200 0.000 0.904 286 T CB -0.013 69.022 68.868 0.278 0.000 1.110 286 T HN -0.143 nan 8.240 nan 0.000 0.541 287 K N 2.087 122.572 120.400 0.141 0.000 2.278 287 K HA 0.353 4.676 4.320 0.005 0.000 0.237 287 K C 0.072 176.715 176.600 0.072 0.000 1.229 287 K CA -0.301 56.049 56.287 0.104 0.000 1.155 287 K CB 0.463 33.007 32.500 0.075 0.000 1.590 287 K HN 0.266 nan 8.250 nan 0.000 0.290 288 V N 2.385 122.337 119.914 0.064 0.000 2.843 288 V HA -0.039 4.084 4.120 0.005 0.000 0.305 288 V C 0.416 176.489 176.094 -0.034 0.000 1.065 288 V CA -0.134 62.184 62.300 0.029 0.000 1.116 288 V CB 1.039 32.873 31.823 0.019 0.000 0.968 288 V HN 0.812 nan 8.190 nan 0.000 0.487 289 S N 6.117 121.798 115.700 -0.031 0.000 2.558 289 S HA 0.150 4.623 4.470 0.005 0.000 0.288 289 S C -1.671 172.860 174.600 -0.116 0.000 1.318 289 S CA -0.353 57.810 58.200 -0.062 0.000 1.056 289 S CB 0.521 63.690 63.200 -0.052 0.000 0.853 289 S HN 0.738 nan 8.310 nan 0.000 0.505 290 P HA -0.129 nan 4.420 nan 0.000 0.216 290 P C 1.651 178.872 177.300 -0.130 0.000 1.150 290 P CA 1.925 64.967 63.100 -0.096 0.000 0.843 290 P CB -0.242 31.417 31.700 -0.069 0.000 0.787 291 A N -0.460 122.265 122.820 -0.159 0.000 1.940 291 A HA -0.199 4.124 4.320 0.005 0.000 0.219 291 A C 2.165 179.608 177.584 -0.235 0.000 1.176 291 A CA 1.478 53.398 52.037 -0.194 0.000 0.631 291 A CB -1.478 17.379 19.000 -0.238 0.000 0.814 291 A HN 0.053 nan 8.150 nan 0.000 0.446 292 I N -0.110 120.284 120.570 -0.293 0.000 2.179 292 I HA -0.221 3.952 4.170 0.005 0.000 0.242 292 I C 2.515 178.463 176.117 -0.281 0.000 1.088 292 I CA 1.279 62.342 61.300 -0.395 0.000 1.357 292 I CB -1.233 36.420 38.000 -0.579 0.000 1.051 292 I HN 0.314 nan 8.210 nan 0.000 0.409 293 L N 0.585 121.674 121.223 -0.225 0.000 2.056 293 L HA -0.196 4.147 4.340 0.005 0.000 0.207 293 L C 2.766 179.589 176.870 -0.078 0.000 1.078 293 L CA 1.785 56.548 54.840 -0.128 0.000 0.749 293 L CB -0.646 41.338 42.059 -0.124 0.000 0.901 293 L HN 0.356 nan 8.230 nan 0.000 0.433 294 S N -1.687 113.955 115.700 -0.097 0.000 2.423 294 S HA -0.126 4.347 4.470 0.005 0.000 0.231 294 S C 2.005 176.550 174.600 -0.092 0.000 1.014 294 S CA 1.240 59.393 58.200 -0.077 0.000 0.965 294 S CB -0.163 62.990 63.200 -0.079 0.000 0.785 294 S HN 0.263 nan 8.310 nan 0.000 0.495 295 S N 1.393 117.017 115.700 -0.127 0.000 2.481 295 S HA 0.253 4.726 4.470 0.005 0.000 0.231 295 S C 1.548 176.078 174.600 -0.117 0.000 0.996 295 S CA 0.550 58.669 58.200 -0.134 0.000 0.942 295 S CB -0.482 62.612 63.200 -0.177 0.000 0.768 295 S HN 0.512 nan 8.310 nan 0.000 0.520 296 L N 1.285 122.457 121.223 -0.085 0.000 2.353 296 L HA -0.011 4.331 4.340 0.005 0.000 0.220 296 L C 0.947 177.768 176.870 -0.082 0.000 1.133 296 L CA 0.507 55.310 54.840 -0.062 0.000 0.798 296 L CB -0.437 41.656 42.059 0.057 0.000 0.922 296 L HN 0.398 nan 8.230 nan 0.000 0.445 297 S N 0.000 115.657 115.700 -0.071 0.000 2.498 297 S HA 0.000 4.473 4.470 0.005 0.000 0.327 297 S CA 0.000 58.156 58.200 -0.073 0.000 1.107 297 S CB 0.000 63.169 63.200 -0.052 0.000 0.593 297 S HN 0.000 nan 8.310 nan 0.000 0.517