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 3d6n_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRSLISSLDL TREEVEEILK YAKEFKEGKE ETIKASAVLF FSEPSTRTRL DATA SEQUENCE SFEKAARELG IETYLVSGSE SSTVKGESFF DTLKTFEGLG FDYVVFRVPF DATA SEQUENCE VFFPYKEIVK SLNLRLVNAG DGTHQHPSQG LIDFFTIKEH FGEVKDLRVL DATA SEQUENCE YVGDIKHSRV FRSGAPLLNM FGAKIGVCGP KTLIPRDVEV FKVDVFDDVD DATA SEQUENCE KGIDWADVVI WLRLQKERQK ENYIPSESSY FKQFGLTKER FEKVKLYMHP DATA SEQUENCE GPVNRNVDID HELVYTEKSL IQEQVKNGIP VRKAIYKFLW T VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 R N 1.307 121.806 120.500 -0.001 0.000 2.490 2 R HA 0.793 5.133 4.340 0.001 0.000 0.278 2 R C -0.680 175.695 176.300 0.126 0.000 1.069 2 R CA 0.451 56.574 56.100 0.038 0.000 1.080 2 R CB 0.946 31.218 30.300 -0.045 0.000 1.030 2 R HN 0.669 nan 8.270 nan 0.000 0.491 3 S N 2.600 118.408 115.700 0.180 0.000 2.599 3 S HA 0.583 5.053 4.470 0.001 0.000 0.294 3 S C -1.713 173.045 174.600 0.263 0.000 1.094 3 S CA -0.694 57.649 58.200 0.239 0.000 0.931 3 S CB 1.535 64.886 63.200 0.251 0.000 1.093 3 S HN 0.506 nan 8.310 nan 0.000 0.488 4 L N 3.338 124.708 121.223 0.245 0.000 2.401 4 L HA 0.518 4.859 4.340 0.001 0.000 0.263 4 L C -0.291 176.636 176.870 0.096 0.000 1.004 4 L CA -0.067 54.885 54.840 0.188 0.000 0.881 4 L CB 0.454 42.628 42.059 0.191 0.000 1.219 4 L HN 0.651 nan 8.230 nan 0.000 0.441 5 I N 0.864 121.457 120.570 0.039 0.000 3.039 5 I HA 0.275 4.445 4.170 0.001 0.000 0.270 5 I C 0.710 176.721 176.117 -0.177 0.000 1.150 5 I CA 0.504 61.739 61.300 -0.110 0.000 1.448 5 I CB -0.156 37.556 38.000 -0.480 0.000 1.197 5 I HN 0.585 nan 8.210 nan 0.000 0.450 6 S N -0.557 115.084 115.700 -0.098 0.000 2.540 6 S HA 0.369 4.839 4.470 0.001 0.000 0.275 6 S C 0.759 175.370 174.600 0.019 0.000 1.123 6 S CA -0.386 57.781 58.200 -0.055 0.000 0.907 6 S CB 1.789 65.024 63.200 0.058 0.000 1.081 6 S HN 0.059 nan 8.310 nan 0.000 0.476 7 S N 3.272 118.973 115.700 0.002 0.000 2.419 7 S HA -0.048 4.422 4.470 0.001 0.000 0.235 7 S C 1.651 176.278 174.600 0.044 0.000 1.019 7 S CA 1.123 59.331 58.200 0.014 0.000 0.982 7 S CB -0.448 62.754 63.200 0.004 0.000 0.789 7 S HN 0.709 nan 8.310 nan 0.000 0.490 8 L N 0.998 122.266 121.223 0.075 0.000 2.456 8 L HA -0.063 4.278 4.340 0.001 0.000 0.224 8 L C 1.282 178.216 176.870 0.107 0.000 1.148 8 L CA 0.684 55.579 54.840 0.093 0.000 0.825 8 L CB -0.389 41.742 42.059 0.120 0.000 0.937 8 L HN 0.154 nan 8.230 nan 0.000 0.450 9 D N -0.250 120.225 120.400 0.126 0.000 2.360 9 D HA 0.179 4.819 4.640 0.001 0.000 0.210 9 D C 0.708 177.075 176.300 0.112 0.000 1.047 9 D CA 0.273 54.358 54.000 0.142 0.000 0.854 9 D CB 0.435 41.354 40.800 0.197 0.000 0.936 9 D HN 0.225 nan 8.370 nan 0.000 0.514 10 L N 1.695 122.962 121.223 0.074 0.000 2.319 10 L HA 0.168 4.508 4.340 0.001 0.000 0.280 10 L C 1.134 178.026 176.870 0.037 0.000 1.099 10 L CA -0.301 54.566 54.840 0.046 0.000 0.828 10 L CB 1.052 43.100 42.059 -0.020 0.000 1.150 10 L HN -0.073 nan 8.230 nan 0.000 0.442 11 T N -0.508 114.076 114.554 0.050 0.000 2.816 11 T HA 0.272 4.622 4.350 0.001 0.000 0.282 11 T C 1.220 175.937 174.700 0.028 0.000 0.993 11 T CA -0.656 61.463 62.100 0.031 0.000 0.994 11 T CB 1.195 70.093 68.868 0.051 0.000 1.025 11 T HN 0.529 nan 8.240 nan 0.000 0.529 12 R N 0.423 120.921 120.500 -0.005 0.000 2.096 12 R HA -0.138 4.202 4.340 0.001 0.000 0.240 12 R C 2.424 178.818 176.300 0.157 0.000 1.139 12 R CA 2.046 58.177 56.100 0.052 0.000 0.952 12 R CB -0.413 29.835 30.300 -0.087 0.000 0.854 12 R HN 0.726 nan 8.270 nan 0.000 0.436 13 E N 0.521 120.773 120.200 0.088 0.000 2.085 13 E HA -0.189 4.161 4.350 0.001 0.000 0.194 13 E C 1.823 178.459 176.600 0.061 0.000 0.994 13 E CA 1.404 57.853 56.400 0.081 0.000 0.801 13 E CB -0.081 29.664 29.700 0.075 0.000 0.743 13 E HN 0.412 nan 8.360 nan 0.000 0.453 14 E N 0.050 120.289 120.200 0.065 0.000 2.077 14 E HA -0.144 4.207 4.350 0.001 0.000 0.193 14 E C 2.099 178.582 176.600 -0.194 0.000 0.989 14 E CA 1.250 57.657 56.400 0.012 0.000 0.800 14 E CB -0.035 29.708 29.700 0.071 0.000 0.746 14 E HN 0.072 nan 8.360 nan 0.000 0.452 15 V N 1.526 121.365 119.914 -0.124 0.000 2.343 15 V HA -0.263 3.858 4.120 0.001 0.000 0.247 15 V C 2.020 177.971 176.094 -0.239 0.000 1.051 15 V CA 1.933 64.108 62.300 -0.209 0.000 1.036 15 V CB -0.525 31.225 31.823 -0.122 0.000 0.654 15 V HN 0.229 nan 8.190 nan 0.000 0.451 16 E N 0.014 120.143 120.200 -0.118 0.000 2.085 16 E HA -0.298 4.052 4.350 0.001 0.000 0.194 16 E C 2.286 178.780 176.600 -0.178 0.000 0.994 16 E CA 1.699 58.026 56.400 -0.122 0.000 0.801 16 E CB -0.161 29.535 29.700 -0.006 0.000 0.743 16 E HN 0.769 nan 8.360 nan 0.000 0.453 17 E N 0.927 121.007 120.200 -0.199 0.000 2.072 17 E HA -0.184 4.166 4.350 0.001 0.000 0.191 17 E C 2.121 178.356 176.600 -0.610 0.000 0.985 17 E CA 0.848 57.029 56.400 -0.366 0.000 0.801 17 E CB -0.069 29.527 29.700 -0.174 0.000 0.750 17 E HN 0.233 nan 8.360 nan 0.000 0.452 18 I N 1.130 121.452 120.570 -0.413 0.000 2.163 18 I HA -0.297 3.874 4.170 0.001 0.000 0.243 18 I C 2.502 178.492 176.117 -0.211 0.000 1.085 18 I CA 1.055 62.173 61.300 -0.304 0.000 1.347 18 I CB -0.266 37.516 38.000 -0.365 0.000 1.044 18 I HN 0.225 nan 8.210 nan 0.000 0.408 19 L N 0.521 121.622 121.223 -0.203 0.000 2.141 19 L HA -0.190 4.150 4.340 0.001 0.000 0.209 19 L C 2.604 179.469 176.870 -0.009 0.000 1.094 19 L CA 1.110 55.905 54.840 -0.074 0.000 0.763 19 L CB -0.583 41.483 42.059 0.011 0.000 0.908 19 L HN 0.259 nan 8.230 nan 0.000 0.437 20 K N 0.028 120.369 120.400 -0.099 0.000 2.002 20 K HA -0.227 4.094 4.320 0.001 0.000 0.209 20 K C 2.297 178.909 176.600 0.020 0.000 1.048 20 K CA 1.733 57.986 56.287 -0.058 0.000 0.930 20 K CB -0.206 32.213 32.500 -0.136 0.000 0.714 20 K HN 0.062 nan 8.250 nan 0.000 0.438 21 Y N 0.554 120.844 120.300 -0.017 0.000 2.165 21 Y HA -0.168 4.383 4.550 0.001 0.000 0.286 21 Y C 2.483 178.359 175.900 -0.040 0.000 1.155 21 Y CA 0.779 58.834 58.100 -0.075 0.000 1.164 21 Y CB -1.285 37.216 38.460 0.069 0.000 0.978 21 Y HN 0.219 nan 8.280 nan 0.000 0.513 22 A N 0.044 122.939 122.820 0.125 0.000 1.908 22 A HA -0.249 4.072 4.320 0.001 0.000 0.218 22 A C 2.371 179.923 177.584 -0.053 0.000 1.181 22 A CA 2.042 54.033 52.037 -0.076 0.000 0.627 22 A CB -0.677 17.972 19.000 -0.584 0.000 0.818 22 A HN 0.440 nan 8.150 nan 0.000 0.445 23 K N -0.315 120.136 120.400 0.086 0.000 2.057 23 K HA -0.150 4.170 4.320 0.001 0.000 0.206 23 K C 1.932 178.609 176.600 0.129 0.000 1.050 23 K CA 1.454 57.890 56.287 0.248 0.000 0.935 23 K CB -0.156 32.515 32.500 0.285 0.000 0.715 23 K HN 0.640 nan 8.250 nan 0.000 0.439 24 E N -0.175 120.046 120.200 0.036 0.000 2.058 24 E HA -0.199 4.152 4.350 0.001 0.000 0.194 24 E C 1.909 178.467 176.600 -0.070 0.000 0.997 24 E CA 1.519 57.882 56.400 -0.061 0.000 0.801 24 E CB -0.213 29.383 29.700 -0.174 0.000 0.746 24 E HN 0.234 nan 8.360 nan 0.000 0.450 25 F N 1.419 121.402 119.950 0.056 0.000 2.126 25 F HA -0.166 4.362 4.527 0.001 0.000 0.299 25 F C 2.349 178.164 175.800 0.026 0.000 1.096 25 F CA 1.156 59.170 58.000 0.024 0.000 1.255 25 F CB -0.401 38.600 39.000 0.001 0.000 0.997 25 F HN -0.102 nan 8.300 nan 0.000 0.479 26 K N 0.538 121.066 120.400 0.212 0.000 2.097 26 K HA -0.185 4.136 4.320 0.001 0.000 0.206 26 K C 1.483 178.162 176.600 0.131 0.000 1.049 26 K CA 1.628 58.018 56.287 0.170 0.000 0.933 26 K CB -0.144 32.496 32.500 0.234 0.000 0.717 26 K HN 0.320 nan 8.250 nan 0.000 0.442 27 E N -1.264 119.002 120.200 0.111 0.000 2.502 27 E HA 0.023 4.373 4.350 0.001 0.000 0.194 27 E C 0.614 177.251 176.600 0.062 0.000 1.062 27 E CA 0.419 56.863 56.400 0.073 0.000 0.867 27 E CB 0.472 30.205 29.700 0.055 0.000 0.888 27 E HN 0.569 nan 8.360 nan 0.000 0.510 28 G N 2.094 110.946 108.800 0.086 0.000 2.154 28 G HA2 -0.237 3.724 3.960 0.001 0.000 0.186 28 G HA3 -0.237 3.724 3.960 0.001 0.000 0.186 28 G C 0.193 175.142 174.900 0.082 0.000 1.000 28 G CA -0.383 44.766 45.100 0.080 0.000 0.664 28 G HN 0.116 nan 8.290 nan 0.000 0.513 29 K N 1.082 121.523 120.400 0.070 0.000 2.489 29 K HA 0.247 4.567 4.320 0.001 0.000 0.278 29 K C -0.013 176.689 176.600 0.171 0.000 1.000 29 K CA 0.507 56.807 56.287 0.022 0.000 1.012 29 K CB 0.210 32.574 32.500 -0.226 0.000 0.903 29 K HN 0.505 nan 8.250 nan 0.000 0.485 30 E N 2.604 122.875 120.200 0.118 0.000 2.212 30 E HA 0.253 4.604 4.350 0.001 0.000 0.268 30 E C -1.058 175.628 176.600 0.143 0.000 0.902 30 E CA -0.693 55.794 56.400 0.145 0.000 0.779 30 E CB 2.077 31.821 29.700 0.073 0.000 1.172 30 E HN 0.561 nan 8.360 nan 0.000 0.409 31 E N 1.173 121.467 120.200 0.157 0.000 2.375 31 E HA 0.294 4.645 4.350 0.001 0.000 0.280 31 E C -1.625 174.995 176.600 0.034 0.000 0.972 31 E CA -0.556 55.913 56.400 0.115 0.000 0.782 31 E CB 1.919 31.741 29.700 0.203 0.000 1.229 31 E HN 0.331 nan 8.360 nan 0.000 0.439 32 T N 3.797 118.355 114.554 0.007 0.000 2.779 32 T HA 0.499 4.850 4.350 0.001 0.000 0.280 32 T C -0.341 174.308 174.700 -0.085 0.000 0.987 32 T CA -0.394 61.680 62.100 -0.044 0.000 0.966 32 T CB 0.315 69.171 68.868 -0.019 0.000 0.933 32 T HN 0.316 nan 8.240 nan 0.000 0.442 33 I N 3.322 123.762 120.570 -0.216 0.000 2.382 33 I HA 0.343 4.514 4.170 0.001 0.000 0.286 33 I C 0.390 176.264 176.117 -0.404 0.000 1.002 33 I CA -0.750 60.272 61.300 -0.463 0.000 1.135 33 I CB 1.526 39.097 38.000 -0.714 0.000 1.288 33 I HN 0.350 nan 8.210 nan 0.000 0.448 34 K N 6.956 127.208 120.400 -0.247 0.000 2.183 34 K HA 0.656 4.976 4.320 0.001 0.000 0.272 34 K C -0.880 175.658 176.600 -0.104 0.000 1.113 34 K CA -0.013 56.218 56.287 -0.094 0.000 0.949 34 K CB 0.421 32.950 32.500 0.048 0.000 1.365 34 K HN 0.784 nan 8.250 nan 0.000 0.420 35 A N 1.882 124.606 122.820 -0.159 0.000 2.609 35 A HA 0.545 4.865 4.320 0.001 0.000 0.291 35 A C -1.106 176.508 177.584 0.049 0.000 1.096 35 A CA -0.821 51.180 52.037 -0.059 0.000 0.684 35 A CB 1.437 20.284 19.000 -0.255 0.000 1.282 35 A HN 0.598 nan 8.150 nan 0.000 0.412 36 S N -0.169 115.632 115.700 0.170 0.000 2.578 36 S HA 0.905 5.375 4.470 0.001 0.000 0.301 36 S C -0.289 174.546 174.600 0.393 0.000 1.091 36 S CA -0.042 58.324 58.200 0.275 0.000 1.032 36 S CB 1.787 65.130 63.200 0.238 0.000 1.064 36 S HN 2.286 nan 8.310 nan 0.000 0.508 37 A N 1.222 124.263 122.820 0.368 0.000 2.422 37 A HA 0.755 5.075 4.320 0.001 0.000 0.302 37 A C -0.882 176.714 177.584 0.020 0.000 1.041 37 A CA -0.835 51.347 52.037 0.243 0.000 0.708 37 A CB 1.683 20.744 19.000 0.101 0.000 1.257 37 A HN 1.335 nan 8.150 nan 0.000 0.414 38 V N 3.528 123.198 119.914 -0.406 0.000 2.427 38 V HA 0.593 4.714 4.120 0.001 0.000 0.286 38 V C -1.266 174.671 176.094 -0.262 0.000 1.034 38 V CA -0.656 61.219 62.300 -0.709 0.000 0.893 38 V CB 1.108 31.816 31.823 -1.859 0.000 0.982 38 V HN 0.725 nan 8.190 nan 0.000 0.452 39 L N 7.973 129.166 121.223 -0.050 0.000 2.264 39 L HA 0.458 4.798 4.340 0.001 0.000 0.287 39 L C -0.535 176.533 176.870 0.331 0.000 1.039 39 L CA 0.089 55.057 54.840 0.214 0.000 0.829 39 L CB 0.711 42.906 42.059 0.227 0.000 1.211 39 L HN 0.685 nan 8.230 nan 0.000 0.427 40 F N 4.941 124.958 119.950 0.112 0.000 2.307 40 F HA 0.448 4.975 4.527 0.001 0.000 0.369 40 F C -0.782 175.041 175.800 0.038 0.000 1.076 40 F CA -0.867 57.211 58.000 0.130 0.000 1.149 40 F CB 0.309 39.435 39.000 0.210 0.000 1.410 40 F HN 0.225 nan 8.300 nan 0.000 0.481 41 F N 4.193 123.960 119.950 -0.305 0.000 2.344 41 F HA 0.229 4.757 4.527 0.001 0.000 0.344 41 F C 1.515 177.087 175.800 -0.380 0.000 1.140 41 F CA -0.135 57.699 58.000 -0.278 0.000 1.256 41 F CB 0.806 39.727 39.000 -0.131 0.000 1.573 41 F HN 0.463 nan 8.300 nan 0.000 0.547 42 S N 0.809 116.170 115.700 -0.565 0.000 2.382 42 S HA -0.128 4.342 4.470 0.001 0.000 0.228 42 S C 0.891 175.381 174.600 -0.184 0.000 1.027 42 S CA 0.981 58.903 58.200 -0.463 0.000 0.991 42 S CB -0.095 62.789 63.200 -0.526 0.000 0.823 42 S HN 0.585 nan 8.310 nan 0.000 0.469 43 E N 1.651 121.754 120.200 -0.162 0.000 2.146 43 E HA 0.322 4.673 4.350 0.001 0.000 0.282 43 E C -2.763 173.859 176.600 0.037 0.000 0.989 43 E CA -2.783 53.580 56.400 -0.063 0.000 0.799 43 E CB 1.244 30.889 29.700 -0.092 0.000 1.088 43 E HN 0.212 nan 8.360 nan 0.000 0.397 44 P HA 0.133 nan 4.420 nan 0.000 0.282 44 P C -1.232 176.145 177.300 0.128 0.000 1.249 44 P CA -0.506 62.660 63.100 0.109 0.000 0.806 44 P CB 1.290 33.018 31.700 0.047 0.000 0.984 45 S N 0.925 116.717 115.700 0.152 0.000 2.357 45 S HA 0.175 4.646 4.470 0.001 0.000 0.209 45 S C 0.869 175.482 174.600 0.022 0.000 0.981 45 S CA -0.405 57.870 58.200 0.124 0.000 1.106 45 S CB -0.493 62.838 63.200 0.218 0.000 1.266 45 S HN 0.274 nan 8.310 nan 0.000 0.410 46 T N 4.257 118.801 114.554 -0.017 0.000 2.624 46 T HA -0.174 4.176 4.350 0.001 0.000 0.268 46 T C 1.937 176.605 174.700 -0.052 0.000 1.041 46 T CA 1.870 63.932 62.100 -0.063 0.000 1.159 46 T CB -0.189 68.661 68.868 -0.030 0.000 0.863 46 T HN 0.638 nan 8.240 nan 0.000 0.434 47 R N 0.330 120.834 120.500 0.007 0.000 2.083 47 R HA -0.075 4.265 4.340 0.001 0.000 0.237 47 R C 2.793 179.116 176.300 0.038 0.000 1.137 47 R CA 1.791 57.906 56.100 0.025 0.000 0.951 47 R CB -0.743 29.591 30.300 0.057 0.000 0.851 47 R HN 0.335 nan 8.270 nan 0.000 0.434 48 T N 0.767 115.382 114.554 0.101 0.000 2.812 48 T HA -0.098 4.253 4.350 0.001 0.000 0.264 48 T C 1.804 176.612 174.700 0.181 0.000 1.042 48 T CA 0.830 63.059 62.100 0.214 0.000 1.140 48 T CB -0.123 68.995 68.868 0.416 0.000 0.870 48 T HN 0.171 nan 8.240 nan 0.000 0.445 49 R N 1.223 121.608 120.500 -0.192 0.000 2.081 49 R HA 0.024 4.364 4.340 0.001 0.000 0.235 49 R C 2.321 178.502 176.300 -0.200 0.000 1.131 49 R CA 1.290 56.999 56.100 -0.652 0.000 0.960 49 R CB -0.877 28.677 30.300 -1.242 0.000 0.856 49 R HN 0.404 nan 8.270 nan 0.000 0.436 50 L N 0.440 121.582 121.223 -0.133 0.000 2.131 50 L HA -0.142 4.198 4.340 0.001 0.000 0.210 50 L C 2.731 179.582 176.870 -0.031 0.000 1.092 50 L CA 1.498 56.294 54.840 -0.072 0.000 0.759 50 L CB -0.433 41.591 42.059 -0.059 0.000 0.903 50 L HN 0.240 nan 8.230 nan 0.000 0.435 51 S N -0.389 115.297 115.700 -0.023 0.000 2.357 51 S HA -0.119 4.352 4.470 0.001 0.000 0.221 51 S C 1.944 176.509 174.600 -0.059 0.000 1.031 51 S CA 1.022 59.182 58.200 -0.066 0.000 0.982 51 S CB -0.274 62.859 63.200 -0.112 0.000 0.853 51 S HN 0.305 nan 8.310 nan 0.000 0.458 52 F N 1.745 121.713 119.950 0.030 0.000 2.171 52 F HA -0.024 4.504 4.527 0.001 0.000 0.300 52 F C 2.596 178.466 175.800 0.116 0.000 1.090 52 F CA 1.640 59.705 58.000 0.109 0.000 1.293 52 F CB -0.192 38.906 39.000 0.163 0.000 1.013 52 F HN 0.350 nan 8.300 nan 0.000 0.486 53 E N 0.532 120.847 120.200 0.192 0.000 2.046 53 E HA -0.244 4.106 4.350 0.001 0.000 0.190 53 E C 2.213 178.813 176.600 0.000 0.000 0.982 53 E CA 1.124 57.562 56.400 0.063 0.000 0.800 53 E CB -0.042 29.649 29.700 -0.016 0.000 0.756 53 E HN 0.281 nan 8.360 nan 0.000 0.449 54 K N 0.058 120.451 120.400 -0.012 0.000 2.103 54 K HA -0.066 4.254 4.320 0.001 0.000 0.204 54 K C 2.011 178.573 176.600 -0.064 0.000 1.052 54 K CA 0.981 57.240 56.287 -0.047 0.000 0.945 54 K CB -0.132 32.340 32.500 -0.047 0.000 0.722 54 K HN 0.145 nan 8.250 nan 0.000 0.443 55 A N 1.173 123.971 122.820 -0.036 0.000 1.892 55 A HA -0.205 4.116 4.320 0.001 0.000 0.218 55 A C 2.348 179.859 177.584 -0.121 0.000 1.188 55 A CA 2.207 54.216 52.037 -0.047 0.000 0.631 55 A CB -1.022 18.012 19.000 0.057 0.000 0.822 55 A HN 0.485 nan 8.150 nan 0.000 0.447 56 A N -0.530 122.198 122.820 -0.153 0.000 1.873 56 A HA -0.123 4.198 4.320 0.001 0.000 0.215 56 A C 2.240 179.615 177.584 -0.348 0.000 1.186 56 A CA 1.482 53.193 52.037 -0.544 0.000 0.616 56 A CB -0.449 18.206 19.000 -0.575 0.000 0.823 56 A HN 0.550 nan 8.150 nan 0.000 0.442 57 R N -0.205 120.171 120.500 -0.205 0.000 2.096 57 R HA -0.101 4.239 4.340 0.001 0.000 0.235 57 R C 1.864 178.077 176.300 -0.146 0.000 1.127 57 R CA 1.485 57.490 56.100 -0.157 0.000 0.968 57 R CB -0.270 29.963 30.300 -0.112 0.000 0.861 57 R HN 0.650 nan 8.270 nan 0.000 0.440 58 E N 0.433 120.546 120.200 -0.145 0.000 2.418 58 E HA -0.089 4.261 4.350 0.001 0.000 0.197 58 E C 1.303 177.815 176.600 -0.146 0.000 1.026 58 E CA 0.571 56.896 56.400 -0.125 0.000 0.862 58 E CB 0.157 29.789 29.700 -0.112 0.000 0.799 58 E HN 0.333 nan 8.360 nan 0.000 0.518 59 L N -0.721 120.376 121.223 -0.210 0.000 2.607 59 L HA 0.209 4.549 4.340 0.001 0.000 0.228 59 L C 1.302 178.054 176.870 -0.197 0.000 1.123 59 L CA 0.248 54.959 54.840 -0.215 0.000 0.890 59 L CB 0.324 42.195 42.059 -0.312 0.000 1.103 59 L HN 0.237 nan 8.230 nan 0.000 0.468 60 G N 0.852 109.547 108.800 -0.175 0.000 2.157 60 G HA2 -0.269 3.691 3.960 0.001 0.000 0.248 60 G HA3 -0.269 3.691 3.960 0.001 0.000 0.248 60 G C 0.248 175.048 174.900 -0.165 0.000 0.979 60 G CA -0.292 44.724 45.100 -0.140 0.000 0.650 60 G HN 0.269 nan 8.290 nan 0.000 0.529 61 I N 1.578 122.004 120.570 -0.240 0.000 2.496 61 I HA 0.200 4.370 4.170 0.001 0.000 0.285 61 I C 0.463 176.499 176.117 -0.135 0.000 1.080 61 I CA -0.437 60.721 61.300 -0.238 0.000 1.404 61 I CB 0.719 38.457 38.000 -0.436 0.000 1.403 61 I HN 0.035 nan 8.210 nan 0.000 0.539 62 E N 5.415 125.597 120.200 -0.029 0.000 2.290 62 E HA 0.167 4.518 4.350 0.001 0.000 0.277 62 E C -0.135 176.541 176.600 0.127 0.000 1.035 62 E CA -0.098 56.321 56.400 0.032 0.000 0.873 62 E CB 1.065 30.846 29.700 0.135 0.000 1.029 62 E HN 0.598 nan 8.360 nan 0.000 0.419 63 T N 0.641 115.191 114.554 -0.007 0.000 2.888 63 T HA 0.635 4.986 4.350 0.001 0.000 0.284 63 T C -0.516 174.153 174.700 -0.051 0.000 1.017 63 T CA -0.694 61.437 62.100 0.052 0.000 1.022 63 T CB 0.714 69.564 68.868 -0.031 0.000 1.013 63 T HN 0.299 nan 8.240 nan 0.000 0.465 64 Y N 0.794 121.084 120.300 -0.017 0.000 2.477 64 Y HA 0.655 5.205 4.550 0.001 0.000 0.347 64 Y C -0.710 175.148 175.900 -0.071 0.000 0.981 64 Y CA -1.413 56.677 58.100 -0.017 0.000 1.033 64 Y CB 2.244 40.713 38.460 0.015 0.000 1.245 64 Y HN 0.730 nan 8.280 nan 0.000 0.455 65 L N 3.697 124.982 121.223 0.103 0.000 2.362 65 L HA 0.818 5.158 4.340 0.001 0.000 0.275 65 L C -1.664 175.275 176.870 0.115 0.000 0.998 65 L CA -0.693 54.191 54.840 0.074 0.000 0.820 65 L CB 1.643 43.712 42.059 0.017 0.000 1.270 65 L HN 0.414 nan 8.230 nan 0.000 0.415 66 V N 4.075 124.087 119.914 0.164 0.000 2.350 66 V HA 0.656 4.777 4.120 0.001 0.000 0.285 66 V C -0.192 175.995 176.094 0.156 0.000 1.014 66 V CA -0.316 62.120 62.300 0.226 0.000 0.831 66 V CB 1.213 33.308 31.823 0.454 0.000 1.000 66 V HN 0.834 nan 8.190 nan 0.000 0.433 67 S N 3.076 118.836 115.700 0.100 0.000 2.557 67 S HA 0.681 5.152 4.470 0.001 0.000 0.291 67 S C 0.777 175.398 174.600 0.034 0.000 1.116 67 S CA 0.517 58.752 58.200 0.057 0.000 0.992 67 S CB 1.456 64.676 63.200 0.034 0.000 1.028 67 S HN 1.727 nan 8.310 nan 0.000 0.484 68 G N 2.443 111.247 108.800 0.008 0.000 2.179 68 G HA2 -0.298 3.663 3.960 0.001 0.000 0.260 68 G HA3 -0.298 3.663 3.960 0.001 0.000 0.260 68 G C 0.578 175.469 174.900 -0.015 0.000 0.977 68 G CA 0.920 46.021 45.100 0.002 0.000 0.641 68 G HN 2.025 nan 8.290 nan 0.000 0.533 69 S N -0.597 115.069 115.700 -0.056 0.000 3.084 69 S HA -0.244 4.226 4.470 0.001 0.000 0.277 69 S C 0.638 175.325 174.600 0.144 0.000 1.295 69 S CA 2.127 60.339 58.200 0.019 0.000 1.170 69 S CB -1.528 61.697 63.200 0.042 0.000 1.412 69 S HN 2.090 nan 8.310 nan 0.000 0.669 70 E N -0.413 119.844 120.200 0.096 0.000 2.393 70 E HA -0.175 4.175 4.350 0.001 0.000 0.169 70 E C 0.261 176.912 176.600 0.085 0.000 1.591 70 E CA 0.918 57.373 56.400 0.093 0.000 0.661 70 E CB -2.456 27.313 29.700 0.116 0.000 1.097 70 E HN 1.362 nan 8.360 nan 0.000 0.356 71 S N -1.741 113.997 115.700 0.063 0.000 3.696 71 S HA -0.230 4.240 4.470 0.001 0.000 0.302 71 S C 0.838 175.477 174.600 0.065 0.000 1.182 71 S CA 0.796 59.030 58.200 0.056 0.000 0.857 71 S CB -1.482 61.750 63.200 0.053 0.000 0.960 71 S HN 0.909 nan 8.310 nan 0.000 0.559 72 S N 0.082 115.823 115.700 0.068 0.000 3.276 72 S HA -0.338 4.132 4.470 0.001 0.000 0.600 72 S C 0.872 175.537 174.600 0.109 0.000 2.832 72 S CA 1.369 59.619 58.200 0.083 0.000 4.020 72 S CB -1.714 61.521 63.200 0.059 0.000 0.685 72 S HN 1.889 nan 8.310 nan 0.000 1.252 73 T N -0.132 114.483 114.554 0.102 0.000 3.318 73 T HA -0.125 4.225 4.350 0.001 0.000 0.413 73 T C -0.017 174.726 174.700 0.072 0.000 0.771 73 T CA 0.531 62.679 62.100 0.080 0.000 2.056 73 T CB -1.664 67.238 68.868 0.057 0.000 1.684 73 T HN 0.807 nan 8.240 nan 0.000 0.610 74 V N 2.405 122.369 119.914 0.083 0.000 2.397 74 V HA 0.070 4.190 4.120 0.001 0.000 0.262 74 V C 1.148 177.265 176.094 0.038 0.000 1.047 74 V CA -0.134 62.200 62.300 0.057 0.000 1.003 74 V CB 0.344 32.197 31.823 0.050 0.000 1.037 74 V HN 0.474 nan 8.190 nan 0.000 0.480 75 K N 3.867 124.285 120.400 0.030 0.000 2.412 75 K HA 0.356 4.677 4.320 0.001 0.000 0.281 75 K C 1.337 177.945 176.600 0.013 0.000 1.027 75 K CA 0.770 57.070 56.287 0.020 0.000 0.989 75 K CB 0.633 33.144 32.500 0.018 0.000 0.935 75 K HN 0.992 nan 8.250 nan 0.000 0.475 76 G N 2.245 111.049 108.800 0.008 0.000 2.253 76 G HA2 -0.307 3.653 3.960 0.001 0.000 0.251 76 G HA3 -0.307 3.653 3.960 0.001 0.000 0.251 76 G C 0.051 174.952 174.900 0.002 0.000 0.998 76 G CA 0.093 45.196 45.100 0.004 0.000 0.621 76 G HN 0.631 nan 8.290 nan 0.000 0.524 77 E N 1.639 121.841 120.200 0.004 0.000 2.146 77 E HA 0.535 4.885 4.350 0.001 0.000 0.282 77 E C 0.875 177.480 176.600 0.008 0.000 0.989 77 E CA 0.166 56.564 56.400 -0.003 0.000 0.799 77 E CB 0.635 30.325 29.700 -0.017 0.000 1.088 77 E HN 0.477 nan 8.360 nan 0.000 0.397 78 S N 3.576 119.283 115.700 0.013 0.000 2.645 78 S HA 0.087 4.557 4.470 0.001 0.000 0.266 78 S C 0.920 175.562 174.600 0.069 0.000 1.258 78 S CA -0.723 57.503 58.200 0.043 0.000 0.990 78 S CB 0.631 63.875 63.200 0.073 0.000 0.967 78 S HN 0.605 nan 8.310 nan 0.000 0.556 79 F N 1.170 121.073 119.950 -0.077 0.000 2.126 79 F HA -0.076 4.452 4.527 0.001 0.000 0.299 79 F C 1.771 177.478 175.800 -0.156 0.000 1.096 79 F CA 0.943 58.885 58.000 -0.097 0.000 1.255 79 F CB -0.941 38.044 39.000 -0.027 0.000 0.997 79 F HN 0.725 nan 8.300 nan 0.000 0.479 80 F N 1.459 121.266 119.950 -0.238 0.000 2.091 80 F HA -0.262 4.265 4.527 0.001 0.000 0.299 80 F C 2.276 177.889 175.800 -0.312 0.000 1.103 80 F CA 2.323 60.140 58.000 -0.304 0.000 1.228 80 F CB -0.803 38.116 39.000 -0.134 0.000 0.984 80 F HN -0.055 nan 8.300 nan 0.000 0.477 81 D N -0.591 119.668 120.400 -0.235 0.000 2.144 81 D HA -0.149 4.492 4.640 0.001 0.000 0.199 81 D C 2.328 178.332 176.300 -0.493 0.000 0.984 81 D CA 1.886 55.694 54.000 -0.321 0.000 0.834 81 D CB -0.705 40.016 40.800 -0.132 0.000 0.955 81 D HN 0.297 nan 8.370 nan 0.000 0.465 82 T N 1.062 115.289 114.554 -0.545 0.000 2.708 82 T HA -0.071 4.280 4.350 0.001 0.000 0.266 82 T C 2.202 176.166 174.700 -1.227 0.000 1.037 82 T CA 0.586 62.170 62.100 -0.860 0.000 1.146 82 T CB -0.261 68.131 68.868 -0.795 0.000 0.865 82 T HN 0.126 nan 8.240 nan 0.000 0.435 83 L N 0.438 121.044 121.223 -1.029 0.000 2.046 83 L HA -0.086 4.255 4.340 0.001 0.000 0.208 83 L C 2.650 179.157 176.870 -0.605 0.000 1.077 83 L CA 1.172 55.529 54.840 -0.804 0.000 0.747 83 L CB -0.435 41.155 42.059 -0.782 0.000 0.896 83 L HN 0.152 nan 8.230 nan 0.000 0.432 84 K N -0.013 119.939 120.400 -0.746 0.000 2.148 84 K HA -0.111 4.209 4.320 0.001 0.000 0.204 84 K C 1.963 178.347 176.600 -0.361 0.000 1.050 84 K CA 1.528 57.459 56.287 -0.593 0.000 0.942 84 K CB -0.325 31.694 32.500 -0.801 0.000 0.724 84 K HN 0.128 nan 8.250 nan 0.000 0.446 85 T N 0.620 114.924 114.554 -0.417 0.000 2.746 85 T HA -0.082 4.269 4.350 0.001 0.000 0.267 85 T C 1.302 175.962 174.700 -0.066 0.000 1.039 85 T CA 1.334 63.272 62.100 -0.270 0.000 1.142 85 T CB -0.325 68.336 68.868 -0.346 0.000 0.866 85 T HN 0.065 nan 8.240 nan 0.000 0.444 86 F N 1.663 121.551 119.950 -0.103 0.000 2.126 86 F HA -0.010 4.517 4.527 0.001 0.000 0.299 86 F C 2.476 178.326 175.800 0.085 0.000 1.096 86 F CA 0.436 58.479 58.000 0.072 0.000 1.255 86 F CB -0.994 37.980 39.000 -0.045 0.000 0.997 86 F HN 0.273 nan 8.300 nan 0.000 0.479 87 E N 0.248 120.523 120.200 0.125 0.000 2.077 87 E HA -0.155 4.195 4.350 0.001 0.000 0.193 87 E C 2.578 179.180 176.600 0.004 0.000 0.989 87 E CA 1.231 57.657 56.400 0.043 0.000 0.800 87 E CB -0.608 29.065 29.700 -0.046 0.000 0.746 87 E HN 0.379 nan 8.360 nan 0.000 0.452 88 G N 1.023 109.808 108.800 -0.026 0.000 2.432 88 G HA2 -0.196 3.765 3.960 0.001 0.000 0.219 88 G HA3 -0.196 3.765 3.960 0.001 0.000 0.219 88 G C 1.509 176.380 174.900 -0.049 0.000 1.135 88 G CA 0.430 45.505 45.100 -0.042 0.000 0.767 88 G HN 0.227 nan 8.290 nan 0.000 0.550 89 L N 0.227 121.433 121.223 -0.028 0.000 2.552 89 L HA 0.231 4.572 4.340 0.001 0.000 0.227 89 L C 2.015 178.679 176.870 -0.344 0.000 1.146 89 L CA 0.464 55.215 54.840 -0.149 0.000 0.858 89 L CB -0.037 41.987 42.059 -0.058 0.000 0.969 89 L HN 0.368 nan 8.230 nan 0.000 0.451 90 G N -0.503 108.179 108.800 -0.197 0.000 2.132 90 G HA2 -0.286 3.675 3.960 0.001 0.000 0.234 90 G HA3 -0.286 3.675 3.960 0.001 0.000 0.234 90 G C 0.087 174.843 174.900 -0.240 0.000 0.989 90 G CA -0.524 44.455 45.100 -0.201 0.000 0.676 90 G HN 0.131 nan 8.290 nan 0.000 0.522 91 F N 1.173 121.096 119.950 -0.044 0.000 2.518 91 F HA 0.311 4.838 4.527 0.001 0.000 0.359 91 F C 1.589 177.400 175.800 0.019 0.000 1.118 91 F CA 0.164 58.138 58.000 -0.043 0.000 1.287 91 F CB 0.614 39.554 39.000 -0.099 0.000 1.132 91 F HN 0.023 nan 8.300 nan 0.000 0.587 92 D N 1.121 121.674 120.400 0.255 0.000 2.216 92 D HA -0.089 4.552 4.640 0.001 0.000 0.208 92 D C -0.264 176.062 176.300 0.043 0.000 0.960 92 D CA 1.386 55.472 54.000 0.144 0.000 0.861 92 D CB 0.141 41.067 40.800 0.209 0.000 0.985 92 D HN 0.342 nan 8.370 nan 0.000 0.493 93 Y N -0.071 120.372 120.300 0.239 0.000 2.446 93 Y HA 0.406 4.956 4.550 0.001 0.000 0.345 93 Y C -0.191 175.779 175.900 0.116 0.000 0.984 93 Y CA -0.939 57.290 58.100 0.215 0.000 1.058 93 Y CB 2.372 40.989 38.460 0.261 0.000 1.220 93 Y HN -0.401 nan 8.280 nan 0.000 0.455 94 V N 3.912 124.000 119.914 0.290 0.000 2.376 94 V HA 0.326 4.447 4.120 0.001 0.000 0.287 94 V C -0.774 175.462 176.094 0.236 0.000 1.015 94 V CA -0.910 61.490 62.300 0.168 0.000 0.834 94 V CB 1.352 33.299 31.823 0.206 0.000 1.001 94 V HN 0.527 nan 8.190 nan 0.000 0.428 95 V N 6.848 126.818 119.914 0.093 0.000 2.348 95 V HA 0.481 4.601 4.120 0.001 0.000 0.270 95 V C -0.259 175.742 176.094 -0.155 0.000 1.037 95 V CA -0.320 61.888 62.300 -0.155 0.000 0.872 95 V CB 0.403 32.025 31.823 -0.335 0.000 1.002 95 V HN 0.746 nan 8.190 nan 0.000 0.464 96 F N 3.088 122.881 119.950 -0.262 0.000 2.532 96 F HA 0.892 5.419 4.527 0.001 0.000 0.321 96 F C -0.419 175.050 175.800 -0.551 0.000 1.089 96 F CA -1.471 56.393 58.000 -0.228 0.000 0.926 96 F CB 1.510 40.628 39.000 0.197 0.000 1.168 96 F HN 0.372 nan 8.300 nan 0.000 0.459 97 R N 3.375 123.495 120.500 -0.633 0.000 2.451 97 R HA 0.752 5.093 4.340 0.001 0.000 0.307 97 R C -1.937 174.119 176.300 -0.407 0.000 0.965 97 R CA -0.731 54.992 56.100 -0.628 0.000 0.865 97 R CB 1.820 31.583 30.300 -0.895 0.000 1.174 97 R HN 0.923 nan 8.270 nan 0.000 0.455 98 V N 2.079 121.773 119.914 -0.367 0.000 2.962 98 V HA 0.704 4.825 4.120 0.001 0.000 0.313 98 V C -2.388 173.449 176.094 -0.429 0.000 1.099 98 V CA -1.978 60.013 62.300 -0.514 0.000 0.971 98 V CB 2.131 33.315 31.823 -1.065 0.000 1.028 98 V HN 0.758 nan 8.190 nan 0.000 0.430 99 P HA 0.175 nan 4.420 nan 0.000 0.253 99 P C -0.108 177.205 177.300 0.021 0.000 1.260 99 P CA 0.328 63.383 63.100 -0.076 0.000 0.800 99 P CB -0.363 31.352 31.700 0.026 0.000 1.162 100 F N -2.039 117.906 119.950 -0.008 0.000 2.575 100 F HA 0.636 5.163 4.527 0.001 0.000 0.330 100 F C -0.309 175.553 175.800 0.104 0.000 1.056 100 F CA -2.039 55.982 58.000 0.036 0.000 0.964 100 F CB 0.356 39.359 39.000 0.005 0.000 1.258 100 F HN -0.470 nan 8.300 nan 0.000 0.484 101 V N 2.806 122.945 119.914 0.376 0.000 2.427 101 V HA 0.033 4.153 4.120 0.001 0.000 0.268 101 V C -0.469 175.969 176.094 0.573 0.000 1.046 101 V CA -0.201 62.315 62.300 0.361 0.000 0.970 101 V CB 0.345 32.307 31.823 0.233 0.000 1.001 101 V HN 0.636 nan 8.190 nan 0.000 0.476 102 F N 8.313 128.499 119.950 0.393 0.000 2.451 102 F HA 0.607 5.134 4.527 0.001 0.000 0.356 102 F C -0.756 175.367 175.800 0.538 0.000 1.178 102 F CA -1.844 56.439 58.000 0.471 0.000 1.210 102 F CB -0.154 39.083 39.000 0.395 0.000 1.504 102 F HN 0.365 nan 8.300 nan 0.000 0.598 103 F N 6.869 126.999 119.950 0.300 0.000 2.639 103 F HA 0.491 5.018 4.527 0.001 0.000 0.320 103 F C -2.494 173.347 175.800 0.069 0.000 1.128 103 F CA -1.501 56.549 58.000 0.085 0.000 1.037 103 F CB 0.846 39.800 39.000 -0.077 0.000 1.288 103 F HN 0.260 nan 8.300 nan 0.000 0.463 104 P HA 0.216 nan 4.420 nan 0.000 0.274 104 P C -0.712 176.204 177.300 -0.641 0.000 1.237 104 P CA 0.041 62.337 63.100 -1.341 0.000 0.793 104 P CB 0.782 31.882 31.700 -1.000 0.000 0.977 105 Y N -1.590 118.310 120.300 -0.668 0.000 2.512 105 Y HA 0.385 4.936 4.550 0.001 0.000 0.268 105 Y C 1.887 177.604 175.900 -0.305 0.000 1.102 105 Y CA -0.211 57.465 58.100 -0.707 0.000 1.261 105 Y CB -0.446 37.280 38.460 -1.223 0.000 1.250 105 Y HN 0.034 nan 8.280 nan 0.000 0.506 106 K N 1.425 121.464 120.400 -0.600 0.000 2.015 106 K HA -0.221 4.100 4.320 0.001 0.000 0.216 106 K C 1.612 178.163 176.600 -0.082 0.000 1.052 106 K CA 2.469 58.603 56.287 -0.255 0.000 0.937 106 K CB -0.152 32.162 32.500 -0.310 0.000 0.719 106 K HN 0.539 nan 8.250 nan 0.000 0.446 107 E N 0.291 120.414 120.200 -0.127 0.000 2.150 107 E HA -0.151 4.199 4.350 0.001 0.000 0.193 107 E C 2.106 178.706 176.600 0.000 0.000 0.985 107 E CA 0.800 57.160 56.400 -0.066 0.000 0.814 107 E CB -0.062 29.576 29.700 -0.104 0.000 0.752 107 E HN 0.310 nan 8.360 nan 0.000 0.466 108 I N 0.572 121.169 120.570 0.045 0.000 2.252 108 I HA -0.242 3.928 4.170 0.001 0.000 0.245 108 I C 2.300 178.569 176.117 0.253 0.000 1.102 108 I CA 0.721 62.127 61.300 0.177 0.000 1.385 108 I CB -0.025 38.184 38.000 0.349 0.000 1.064 108 I HN -0.023 nan 8.210 nan 0.000 0.414 109 V N 0.766 120.829 119.914 0.249 0.000 2.343 109 V HA -0.312 3.808 4.120 0.001 0.000 0.247 109 V C 2.446 178.640 176.094 0.168 0.000 1.051 109 V CA 1.863 64.314 62.300 0.252 0.000 1.036 109 V CB -0.622 31.381 31.823 0.299 0.000 0.654 109 V HN 0.394 nan 8.190 nan 0.000 0.451 110 K N 0.682 121.155 120.400 0.121 0.000 2.209 110 K HA -0.156 4.164 4.320 0.001 0.000 0.204 110 K C 2.078 178.727 176.600 0.082 0.000 1.048 110 K CA 1.556 57.892 56.287 0.081 0.000 0.940 110 K CB -0.168 32.359 32.500 0.044 0.000 0.729 110 K HN 0.616 nan 8.250 nan 0.000 0.451 111 S N -0.231 115.535 115.700 0.111 0.000 2.603 111 S HA 0.119 4.589 4.470 0.001 0.000 0.220 111 S C 0.374 175.061 174.600 0.144 0.000 0.967 111 S CA -0.362 57.913 58.200 0.126 0.000 0.920 111 S CB -0.098 63.188 63.200 0.144 0.000 0.773 111 S HN 0.118 nan 8.310 nan 0.000 0.529 112 L N 1.904 123.198 121.223 0.119 0.000 2.365 112 L HA 0.480 4.820 4.340 0.001 0.000 0.273 112 L C -0.233 176.665 176.870 0.047 0.000 1.000 112 L CA -0.777 54.104 54.840 0.068 0.000 0.819 112 L CB 1.626 43.716 42.059 0.052 0.000 1.284 112 L HN -0.007 nan 8.230 nan 0.000 0.418 113 N N 4.129 122.842 118.700 0.021 0.000 3.245 113 N HA 0.449 5.189 4.740 0.001 0.000 0.296 113 N C -1.439 174.084 175.510 0.021 0.000 1.254 113 N CA 0.185 53.243 53.050 0.014 0.000 1.190 113 N CB -0.241 38.246 38.487 0.000 0.000 1.460 113 N HN 0.432 nan 8.380 nan 0.000 0.538 114 L N 0.877 122.123 121.223 0.038 0.000 2.466 114 L HA 0.483 4.823 4.340 0.001 0.000 0.258 114 L C -0.258 176.651 176.870 0.065 0.000 0.973 114 L CA -0.969 53.907 54.840 0.059 0.000 0.826 114 L CB 2.421 44.532 42.059 0.087 0.000 1.372 114 L HN 0.085 nan 8.230 nan 0.000 0.409 115 R N 2.742 123.263 120.500 0.035 0.000 2.204 115 R HA 0.529 4.869 4.340 0.001 0.000 0.341 115 R C -1.097 175.354 176.300 0.252 0.000 1.035 115 R CA -0.368 55.782 56.100 0.083 0.000 0.887 115 R CB 0.493 30.712 30.300 -0.134 0.000 1.114 115 R HN 0.389 nan 8.270 nan 0.000 0.473 116 L N 3.643 125.039 121.223 0.288 0.000 2.276 116 L HA 0.407 4.747 4.340 0.001 0.000 0.286 116 L C -0.345 176.730 176.870 0.342 0.000 1.061 116 L CA -0.898 54.177 54.840 0.392 0.000 0.807 116 L CB 1.507 43.852 42.059 0.478 0.000 1.177 116 L HN 0.288 nan 8.230 nan 0.000 0.429 117 V N 2.550 122.591 119.914 0.211 0.000 2.376 117 V HA 0.213 4.334 4.120 0.001 0.000 0.287 117 V C -0.015 175.757 176.094 -0.536 0.000 1.015 117 V CA -0.800 61.471 62.300 -0.049 0.000 0.834 117 V CB 1.575 33.345 31.823 -0.088 0.000 1.001 117 V HN 0.660 nan 8.190 nan 0.000 0.428 118 N N 3.905 122.244 118.700 -0.602 0.000 2.405 118 N HA 0.277 5.017 4.740 0.001 0.000 0.260 118 N C 0.641 175.760 175.510 -0.650 0.000 1.152 118 N CA 0.243 52.656 53.050 -1.062 0.000 0.948 118 N CB 1.703 39.911 38.487 -0.465 0.000 1.111 118 N HN 0.797 nan 8.380 nan 0.000 0.485 119 A N 2.457 124.772 122.820 -0.842 0.000 2.379 119 A HA 0.513 4.833 4.320 0.001 0.000 0.236 119 A C 0.666 177.805 177.584 -0.742 0.000 1.272 119 A CA 0.291 51.995 52.037 -0.555 0.000 0.886 119 A CB -0.621 17.973 19.000 -0.677 0.000 0.962 119 A HN 0.861 nan 8.150 nan 0.000 0.504 120 G N 0.854 109.269 108.800 -0.642 0.000 2.621 120 G HA2 0.340 4.300 3.960 0.001 0.000 0.355 120 G HA3 0.340 4.300 3.960 0.001 0.000 0.355 120 G C -1.588 173.139 174.900 -0.288 0.000 1.509 120 G CA -0.246 44.555 45.100 -0.498 0.000 1.000 120 G HN 0.459 nan 8.290 nan 0.000 0.646 121 D N 1.980 122.307 120.400 -0.123 0.000 2.420 121 D HA 0.560 5.201 4.640 0.001 0.000 0.255 121 D C 1.176 177.491 176.300 0.026 0.000 1.185 121 D CA 0.478 54.447 54.000 -0.053 0.000 0.904 121 D CB 0.780 41.680 40.800 0.167 0.000 1.102 121 D HN 1.814 nan 8.370 nan 0.000 0.534 122 G N 3.041 111.820 108.800 -0.036 0.000 2.660 122 G HA2 -0.370 3.590 3.960 0.001 0.000 0.321 122 G HA3 -0.370 3.590 3.960 0.001 0.000 0.321 122 G C 0.725 175.680 174.900 0.091 0.000 1.246 122 G CA 0.842 45.971 45.100 0.049 0.000 1.000 122 G HN 0.569 nan 8.290 nan 0.000 0.550 123 T N 0.115 114.754 114.554 0.142 0.000 3.092 123 T HA 0.284 4.634 4.350 0.001 0.000 0.258 123 T C 1.270 176.078 174.700 0.181 0.000 1.031 123 T CA 1.045 63.230 62.100 0.142 0.000 0.925 123 T CB -0.091 68.857 68.868 0.133 0.000 1.036 123 T HN 0.590 nan 8.240 nan 0.000 0.544 124 H N 0.346 119.467 119.070 0.085 0.000 2.276 124 H HA 0.295 4.851 4.556 0.001 0.000 0.324 124 H C 0.154 175.541 175.328 0.098 0.000 1.093 124 H CA 0.326 56.434 56.048 0.100 0.000 1.539 124 H CB 0.613 30.458 29.762 0.138 0.000 1.479 124 H HN 0.118 nan 8.280 nan 0.000 0.582 125 Q N -0.108 119.573 119.800 -0.198 0.000 2.421 125 Q HA 0.175 4.516 4.340 0.001 0.000 0.280 125 Q C -1.497 174.475 176.000 -0.046 0.000 1.085 125 Q CA -0.532 55.129 55.803 -0.237 0.000 0.807 125 Q CB 2.447 30.896 28.738 -0.481 0.000 1.405 125 Q HN 0.671 nan 8.270 nan 0.000 0.419 126 H N 1.617 120.627 119.070 -0.100 0.000 2.600 126 H HA 0.201 4.758 4.556 0.001 0.000 0.224 126 H C -1.869 173.440 175.328 -0.032 0.000 1.413 126 H CA -1.887 54.129 56.048 -0.054 0.000 1.401 126 H CB 1.063 30.822 29.762 -0.005 0.000 1.772 126 H HN 0.263 nan 8.280 nan 0.000 0.528 127 P HA -0.214 nan 4.420 nan 0.000 0.215 127 P C 1.779 179.098 177.300 0.032 0.000 1.153 127 P CA 1.740 64.866 63.100 0.043 0.000 0.853 127 P CB 0.186 31.895 31.700 0.015 0.000 0.788 128 S N -0.919 114.844 115.700 0.105 0.000 2.399 128 S HA -0.213 4.257 4.470 0.001 0.000 0.231 128 S C 2.225 176.755 174.600 -0.118 0.000 1.022 128 S CA 1.170 59.374 58.200 0.007 0.000 0.983 128 S CB -1.117 62.104 63.200 0.036 0.000 0.803 128 S HN 0.019 nan 8.310 nan 0.000 0.480 129 Q N 1.899 121.514 119.800 -0.307 0.000 2.123 129 Q HA 0.164 4.505 4.340 0.001 0.000 0.199 129 Q C 2.148 178.068 176.000 -0.133 0.000 0.966 129 Q CA 1.724 57.296 55.803 -0.386 0.000 0.845 129 Q CB -1.299 26.939 28.738 -0.833 0.000 0.907 129 Q HN 0.604 nan 8.270 nan 0.000 0.439 130 G N 0.554 109.308 108.800 -0.078 0.000 2.491 130 G HA2 -0.263 3.697 3.960 0.001 0.000 0.218 130 G HA3 -0.263 3.697 3.960 0.001 0.000 0.218 130 G C 1.334 176.283 174.900 0.082 0.000 1.180 130 G CA 1.096 46.211 45.100 0.025 0.000 0.774 130 G HN 0.393 nan 8.290 nan 0.000 0.562 131 L N 0.042 121.280 121.223 0.025 0.000 2.046 131 L HA -0.002 4.338 4.340 0.001 0.000 0.208 131 L C 2.874 179.815 176.870 0.118 0.000 1.077 131 L CA 0.639 55.500 54.840 0.034 0.000 0.747 131 L CB -0.307 41.709 42.059 -0.071 0.000 0.896 131 L HN 0.206 nan 8.230 nan 0.000 0.432 132 I N -0.246 120.355 120.570 0.051 0.000 2.179 132 I HA -0.305 3.865 4.170 0.001 0.000 0.242 132 I C 2.082 178.301 176.117 0.170 0.000 1.088 132 I CA 1.263 62.620 61.300 0.094 0.000 1.357 132 I CB -0.389 37.609 38.000 -0.002 0.000 1.051 132 I HN 0.276 nan 8.210 nan 0.000 0.409 133 D N 0.504 120.979 120.400 0.125 0.000 2.117 133 D HA -0.215 4.425 4.640 0.001 0.000 0.197 133 D C 1.947 178.336 176.300 0.149 0.000 0.987 133 D CA 1.291 55.358 54.000 0.112 0.000 0.829 133 D CB -0.447 40.410 40.800 0.095 0.000 0.961 133 D HN 0.280 nan 8.370 nan 0.000 0.460 134 F N 0.307 120.297 119.950 0.066 0.000 2.102 134 F HA -0.223 4.304 4.527 0.001 0.000 0.298 134 F C 2.179 178.022 175.800 0.073 0.000 1.105 134 F CA 1.125 59.159 58.000 0.057 0.000 1.239 134 F CB -0.233 38.793 39.000 0.043 0.000 0.991 134 F HN -0.116 nan 8.300 nan 0.000 0.474 135 F N 1.025 121.157 119.950 0.305 0.000 2.126 135 F HA -0.212 4.316 4.527 0.001 0.000 0.299 135 F C 2.369 178.216 175.800 0.078 0.000 1.096 135 F CA 2.263 60.371 58.000 0.181 0.000 1.255 135 F CB -1.016 38.047 39.000 0.105 0.000 0.997 135 F HN -0.105 nan 8.300 nan 0.000 0.479 136 T N 1.182 115.786 114.554 0.084 0.000 2.746 136 T HA -0.168 4.182 4.350 0.001 0.000 0.267 136 T C 2.133 176.781 174.700 -0.087 0.000 1.039 136 T CA 1.909 63.983 62.100 -0.043 0.000 1.142 136 T CB -0.432 68.459 68.868 0.038 0.000 0.866 136 T HN 0.265 nan 8.240 nan 0.000 0.444 137 I N 0.665 121.204 120.570 -0.052 0.000 2.252 137 I HA -0.134 4.037 4.170 0.001 0.000 0.245 137 I C 2.650 178.786 176.117 0.032 0.000 1.102 137 I CA 1.217 62.529 61.300 0.019 0.000 1.385 137 I CB -0.255 37.694 38.000 -0.085 0.000 1.064 137 I HN 0.143 nan 8.210 nan 0.000 0.414 138 K N 0.746 121.054 120.400 -0.153 0.000 2.097 138 K HA -0.189 4.132 4.320 0.001 0.000 0.205 138 K C 1.996 178.495 176.600 -0.167 0.000 1.050 138 K CA 1.238 57.430 56.287 -0.157 0.000 0.938 138 K CB 0.063 32.478 32.500 -0.142 0.000 0.718 138 K HN 0.197 nan 8.250 nan 0.000 0.442 139 E N -0.081 119.928 120.200 -0.318 0.000 2.118 139 E HA -0.224 4.127 4.350 0.001 0.000 0.195 139 E C 1.929 178.415 176.600 -0.191 0.000 0.992 139 E CA 1.326 57.525 56.400 -0.335 0.000 0.804 139 E CB -0.253 29.158 29.700 -0.481 0.000 0.741 139 E HN 0.484 nan 8.360 nan 0.000 0.458 140 H N -1.017 117.899 119.070 -0.256 0.000 2.333 140 H HA -0.028 4.529 4.556 0.001 0.000 0.302 140 H C 1.364 176.448 175.328 -0.406 0.000 1.075 140 H CA 1.470 57.298 56.048 -0.367 0.000 1.348 140 H CB -0.048 29.404 29.762 -0.517 0.000 1.393 140 H HN 0.032 nan 8.280 nan 0.000 0.509 141 F N -1.357 118.517 119.950 -0.127 0.000 2.731 141 F HA 0.263 4.790 4.527 0.001 0.000 0.298 141 F C 2.113 177.824 175.800 -0.149 0.000 1.106 141 F CA 0.648 58.557 58.000 -0.152 0.000 1.329 141 F CB 0.807 39.752 39.000 -0.093 0.000 1.100 141 F HN 0.442 nan 8.300 nan 0.000 0.592 142 G N 0.357 109.162 108.800 0.009 0.000 2.527 142 G HA2 -0.272 3.689 3.960 0.001 0.000 0.218 142 G HA3 -0.272 3.689 3.960 0.001 0.000 0.218 142 G C 0.011 174.901 174.900 -0.017 0.000 1.177 142 G CA 0.313 45.398 45.100 -0.025 0.000 0.695 142 G HN 0.409 nan 8.290 nan 0.000 0.517 143 E N -0.313 119.885 120.200 -0.004 0.000 2.383 143 E HA 0.668 5.019 4.350 0.001 0.000 0.275 143 E C 0.583 177.124 176.600 -0.099 0.000 0.918 143 E CA -0.324 56.057 56.400 -0.032 0.000 0.764 143 E CB 1.432 31.127 29.700 -0.009 0.000 1.252 143 E HN 1.204 nan 8.360 nan 0.000 0.449 144 V N -1.252 118.569 119.914 -0.155 0.000 3.471 144 V HA 0.255 4.375 4.120 0.001 0.000 0.258 144 V C 0.830 176.832 176.094 -0.153 0.000 1.192 144 V CA 0.255 62.400 62.300 -0.259 0.000 1.116 144 V CB -0.435 31.089 31.823 -0.500 0.000 0.792 144 V HN 0.616 nan 8.190 nan 0.000 0.459 145 K N 1.637 122.011 120.400 -0.043 0.000 2.504 145 K HA -0.102 4.218 4.320 0.001 0.000 0.278 145 K C 0.489 177.042 176.600 -0.078 0.000 1.025 145 K CA 1.318 57.599 56.287 -0.010 0.000 1.093 145 K CB -0.132 32.386 32.500 0.030 0.000 0.873 145 K HN 0.598 nan 8.250 nan 0.000 0.483 146 D N 1.020 121.377 120.400 -0.070 0.000 2.792 146 D HA -0.225 4.416 4.640 0.001 0.000 0.192 146 D C -0.001 176.183 176.300 -0.195 0.000 1.007 146 D CA 0.934 54.873 54.000 -0.102 0.000 1.020 146 D CB -0.996 39.751 40.800 -0.089 0.000 1.089 146 D HN 0.446 nan 8.370 nan 0.000 0.438 147 L N 0.709 121.774 121.223 -0.263 0.000 2.461 147 L HA 0.136 4.476 4.340 0.001 0.000 0.272 147 L C 1.164 177.818 176.870 -0.360 0.000 1.197 147 L CA 0.479 55.075 54.840 -0.406 0.000 0.836 147 L CB 0.376 42.112 42.059 -0.538 0.000 1.105 147 L HN -0.195 nan 8.230 nan 0.000 0.477 148 R N 2.397 122.579 120.500 -0.529 0.000 2.215 148 R HA 0.403 4.743 4.340 0.001 0.000 0.337 148 R C -1.167 174.835 176.300 -0.496 0.000 1.010 148 R CA -0.493 55.128 56.100 -0.798 0.000 0.871 148 R CB 1.243 30.534 30.300 -1.682 0.000 1.134 148 R HN 0.308 nan 8.270 nan 0.000 0.477 149 V N 5.371 125.236 119.914 -0.081 0.000 2.347 149 V HA 0.245 4.366 4.120 0.001 0.000 0.280 149 V C -0.468 175.800 176.094 0.291 0.000 1.021 149 V CA -0.840 61.476 62.300 0.026 0.000 0.847 149 V CB 1.430 33.243 31.823 -0.017 0.000 0.990 149 V HN 0.487 nan 8.190 nan 0.000 0.444 150 L N 6.457 127.789 121.223 0.181 0.000 2.282 150 L HA 0.578 4.918 4.340 0.001 0.000 0.288 150 L C -1.017 175.797 176.870 -0.094 0.000 1.033 150 L CA 0.001 54.936 54.840 0.159 0.000 0.807 150 L CB 0.886 42.977 42.059 0.052 0.000 1.209 150 L HN 0.524 nan 8.230 nan 0.000 0.423 151 Y N 4.015 124.297 120.300 -0.030 0.000 2.330 151 Y HA 0.595 5.146 4.550 0.001 0.000 0.336 151 Y C -0.166 175.607 175.900 -0.212 0.000 1.036 151 Y CA -0.506 57.533 58.100 -0.103 0.000 1.125 151 Y CB 1.848 40.314 38.460 0.010 0.000 1.194 151 Y HN 0.285 nan 8.280 nan 0.000 0.469 152 V N 3.442 123.269 119.914 -0.146 0.000 2.444 152 V HA 0.878 4.998 4.120 0.001 0.000 0.294 152 V C 0.292 176.371 176.094 -0.026 0.000 1.022 152 V CA 0.149 62.343 62.300 -0.177 0.000 0.850 152 V CB 0.846 32.409 31.823 -0.433 0.000 0.992 152 V HN 1.064 nan 8.190 nan 0.000 0.426 153 G N 4.494 113.250 108.800 -0.073 0.000 2.217 153 G HA2 -0.062 3.898 3.960 0.001 0.000 0.126 153 G HA3 -0.062 3.898 3.960 0.001 0.000 0.126 153 G C -0.845 173.998 174.900 -0.095 0.000 1.293 153 G CA -0.142 44.971 45.100 0.021 0.000 1.219 153 G HN 0.617 nan 8.290 nan 0.000 0.477 154 D N 2.025 122.391 120.400 -0.057 0.000 2.551 154 D HA 0.318 4.958 4.640 0.001 0.000 0.223 154 D C 1.941 178.156 176.300 -0.140 0.000 1.144 154 D CA -0.534 53.409 54.000 -0.095 0.000 1.025 154 D CB -0.328 40.434 40.800 -0.063 0.000 1.085 154 D HN 0.278 nan 8.370 nan 0.000 0.506 155 I N 2.081 122.492 120.570 -0.265 0.000 2.179 155 I HA -0.223 3.947 4.170 0.001 0.000 0.242 155 I C 2.256 178.174 176.117 -0.332 0.000 1.088 155 I CA 0.899 61.924 61.300 -0.457 0.000 1.357 155 I CB -0.767 36.830 38.000 -0.671 0.000 1.051 155 I HN 0.410 nan 8.210 nan 0.000 0.409 156 K N 0.515 120.747 120.400 -0.281 0.000 2.089 156 K HA -0.238 4.083 4.320 0.001 0.000 0.210 156 K C 1.483 177.858 176.600 -0.375 0.000 1.048 156 K CA 1.907 58.002 56.287 -0.320 0.000 0.926 156 K CB -0.141 32.113 32.500 -0.410 0.000 0.714 156 K HN 0.438 nan 8.250 nan 0.000 0.448 157 H N -1.289 117.709 119.070 -0.120 0.000 2.520 157 H HA 0.197 4.753 4.556 0.001 0.000 0.284 157 H C -0.585 174.730 175.328 -0.021 0.000 1.037 157 H CA -0.150 55.862 56.048 -0.060 0.000 1.168 157 H CB 0.904 30.614 29.762 -0.086 0.000 1.497 157 H HN -0.069 nan 8.280 nan 0.000 0.547 158 S N 1.247 116.969 115.700 0.036 0.000 2.434 158 S HA 0.115 4.586 4.470 0.001 0.000 0.318 158 S C 1.387 176.040 174.600 0.087 0.000 1.062 158 S CA -0.843 57.393 58.200 0.059 0.000 1.116 158 S CB 0.230 63.439 63.200 0.014 0.000 0.977 158 S HN 0.611 nan 8.310 nan 0.000 0.480 159 R N 3.446 124.007 120.500 0.101 0.000 2.148 159 R HA 0.029 4.370 4.340 0.001 0.000 0.223 159 R C 1.356 177.708 176.300 0.086 0.000 1.088 159 R CA 0.911 57.067 56.100 0.093 0.000 0.985 159 R CB -0.641 29.718 30.300 0.099 0.000 0.880 159 R HN 0.488 nan 8.270 nan 0.000 0.451 160 V N 1.353 121.334 119.914 0.111 0.000 2.358 160 V HA -0.219 3.901 4.120 0.001 0.000 0.246 160 V C 2.121 178.230 176.094 0.024 0.000 1.047 160 V CA 1.878 64.225 62.300 0.079 0.000 1.035 160 V CB -0.691 31.195 31.823 0.106 0.000 0.658 160 V HN 0.293 nan 8.190 nan 0.000 0.452 161 F N 1.456 121.285 119.950 -0.202 0.000 2.134 161 F HA -0.157 4.370 4.527 0.001 0.000 0.299 161 F C 2.538 178.035 175.800 -0.505 0.000 1.097 161 F CA 1.686 59.337 58.000 -0.581 0.000 1.264 161 F CB -0.287 38.279 39.000 -0.724 0.000 1.001 161 F HN -0.050 nan 8.300 nan 0.000 0.479 162 R N -0.340 119.941 120.500 -0.365 0.000 2.148 162 R HA -0.081 4.260 4.340 0.001 0.000 0.227 162 R C 2.275 178.458 176.300 -0.194 0.000 1.103 162 R CA 1.307 57.206 56.100 -0.336 0.000 0.983 162 R CB -0.433 29.872 30.300 0.009 0.000 0.874 162 R HN 0.261 nan 8.270 nan 0.000 0.451 163 S N -0.599 115.015 115.700 -0.145 0.000 2.439 163 S HA 0.017 4.488 4.470 0.001 0.000 0.224 163 S C 1.807 176.368 174.600 -0.065 0.000 1.029 163 S CA 0.926 59.083 58.200 -0.072 0.000 0.946 163 S CB 0.384 63.571 63.200 -0.021 0.000 0.797 163 S HN 0.568 nan 8.310 nan 0.000 0.504 164 G N 1.215 109.958 108.800 -0.096 0.000 2.411 164 G HA2 0.173 4.133 3.960 0.001 0.000 0.213 164 G HA3 0.173 4.133 3.960 0.001 0.000 0.213 164 G C 1.548 176.452 174.900 0.005 0.000 1.166 164 G CA 0.647 45.771 45.100 0.040 0.000 0.802 164 G HN 0.501 nan 8.290 nan 0.000 0.533 165 A N 1.943 124.566 122.820 -0.329 0.000 1.865 165 A HA -0.012 4.308 4.320 0.001 0.000 0.217 165 A C 0.829 178.383 177.584 -0.049 0.000 1.191 165 A CA 2.203 54.039 52.037 -0.336 0.000 0.623 165 A CB -1.271 17.044 19.000 -1.143 0.000 0.826 165 A HN 0.387 nan 8.150 nan 0.000 0.444 166 P HA -0.117 nan 4.420 nan 0.000 0.218 166 P C 1.522 178.887 177.300 0.108 0.000 1.149 166 P CA 0.915 64.060 63.100 0.075 0.000 0.817 166 P CB -0.245 31.502 31.700 0.077 0.000 0.785 167 L N -1.277 120.028 121.223 0.137 0.000 2.017 167 L HA -0.154 4.186 4.340 0.001 0.000 0.208 167 L C 2.731 179.905 176.870 0.507 0.000 1.073 167 L CA 1.368 56.350 54.840 0.237 0.000 0.745 167 L CB -1.207 40.950 42.059 0.164 0.000 0.894 167 L HN -0.101 nan 8.230 nan 0.000 0.432 168 L N -0.349 121.151 121.223 0.461 0.000 2.046 168 L HA -0.194 4.147 4.340 0.001 0.000 0.208 168 L C 2.458 179.503 176.870 0.292 0.000 1.077 168 L CA 0.955 56.031 54.840 0.394 0.000 0.747 168 L CB -0.663 41.521 42.059 0.208 0.000 0.896 168 L HN 0.333 nan 8.230 nan 0.000 0.432 169 N N -0.015 118.807 118.700 0.204 0.000 2.104 169 N HA -0.238 4.503 4.740 0.001 0.000 0.190 169 N C 1.867 177.432 175.510 0.091 0.000 1.024 169 N CA 1.511 54.642 53.050 0.135 0.000 0.853 169 N CB -0.250 38.299 38.487 0.104 0.000 1.008 169 N HN 0.321 nan 8.380 nan 0.000 0.424 170 M N -0.773 118.869 119.600 0.070 0.000 2.213 170 M HA -0.094 4.386 4.480 0.001 0.000 0.263 170 M C 0.282 176.391 176.300 -0.317 0.000 1.062 170 M CA 1.488 56.705 55.300 -0.138 0.000 1.105 170 M CB 0.031 32.517 32.600 -0.190 0.000 1.385 170 M HN -0.036 nan 8.290 nan 0.000 0.417 171 F N -0.427 119.620 119.950 0.162 0.000 2.647 171 F HA 0.373 4.900 4.527 0.001 0.000 0.300 171 F C 1.359 177.219 175.800 0.100 0.000 1.106 171 F CA 0.436 58.537 58.000 0.168 0.000 1.313 171 F CB 0.327 39.534 39.000 0.344 0.000 1.007 171 F HN 0.328 nan 8.300 nan 0.000 0.536 172 G N 0.275 109.167 108.800 0.152 0.000 2.157 172 G HA2 -0.133 3.827 3.960 0.001 0.000 0.239 172 G HA3 -0.133 3.827 3.960 0.001 0.000 0.239 172 G C 0.431 175.369 174.900 0.063 0.000 0.982 172 G CA -0.142 45.010 45.100 0.086 0.000 0.650 172 G HN 0.634 nan 8.290 nan 0.000 0.527 173 A N -0.514 122.351 122.820 0.075 0.000 2.313 173 A HA 0.746 5.067 4.320 0.001 0.000 0.261 173 A C 0.424 178.052 177.584 0.072 0.000 1.090 173 A CA 0.750 52.799 52.037 0.019 0.000 0.807 173 A CB 0.673 19.665 19.000 -0.013 0.000 1.055 173 A HN 0.858 nan 8.150 nan 0.000 0.492 174 K N 1.044 121.489 120.400 0.076 0.000 2.307 174 K HA 0.488 4.809 4.320 0.001 0.000 0.263 174 K C -1.020 175.789 176.600 0.348 0.000 0.973 174 K CA -0.356 56.053 56.287 0.204 0.000 0.846 174 K CB 0.557 33.195 32.500 0.230 0.000 1.100 174 K HN 0.423 nan 8.250 nan 0.000 0.438 175 I N 3.270 124.060 120.570 0.366 0.000 2.396 175 I HA 0.463 4.634 4.170 0.001 0.000 0.292 175 I C 0.798 177.175 176.117 0.433 0.000 0.999 175 I CA -0.525 61.035 61.300 0.433 0.000 1.310 175 I CB 0.877 39.087 38.000 0.351 0.000 1.404 175 I HN 0.762 nan 8.210 nan 0.000 0.496 176 G N 4.697 113.757 108.800 0.434 0.000 2.481 176 G HA2 0.718 4.679 3.960 0.001 0.000 0.315 176 G HA3 0.718 4.679 3.960 0.001 0.000 0.315 176 G C -0.975 174.051 174.900 0.209 0.000 1.231 176 G CA -0.520 44.662 45.100 0.136 0.000 0.968 176 G HN 0.555 nan 8.290 nan 0.000 0.482 177 V N -2.327 117.647 119.914 0.098 0.000 2.914 177 V HA 0.865 4.985 4.120 0.001 0.000 0.314 177 V C -0.637 175.482 176.094 0.042 0.000 1.084 177 V CA -1.242 61.063 62.300 0.009 0.000 0.963 177 V CB 1.234 32.949 31.823 -0.180 0.000 1.025 177 V HN 1.162 nan 8.190 nan 0.000 0.432 178 C N 2.848 122.134 119.300 -0.024 0.000 2.811 178 C HA 1.023 5.483 4.460 0.001 0.000 0.352 178 C C 0.173 175.076 174.990 -0.143 0.000 1.098 178 C CA 0.849 59.874 59.018 0.013 0.000 1.295 178 C CB 0.520 28.305 27.740 0.074 0.000 1.758 178 C HN 1.999 nan 8.230 nan 0.000 0.488 179 G N 4.675 113.316 108.800 -0.265 0.000 2.430 179 G HA2 0.581 4.541 3.960 0.001 0.000 0.300 179 G HA3 0.581 4.541 3.960 0.001 0.000 0.300 179 G C -3.505 170.913 174.900 -0.803 0.000 1.330 179 G CA -0.656 43.961 45.100 -0.807 0.000 0.813 179 G HN 0.479 nan 8.290 nan 0.000 0.487 180 P HA 0.123 nan 4.420 nan 0.000 0.262 180 P C 0.676 177.951 177.300 -0.042 0.000 1.182 180 P CA 0.095 63.106 63.100 -0.149 0.000 0.761 180 P CB 0.984 32.694 31.700 0.016 0.000 0.795 181 K N 2.272 122.713 120.400 0.068 0.000 2.152 181 K HA -0.149 4.171 4.320 0.001 0.000 0.206 181 K C 1.468 178.095 176.600 0.044 0.000 1.048 181 K CA 1.893 58.206 56.287 0.043 0.000 0.933 181 K CB -0.368 32.172 32.500 0.068 0.000 0.721 181 K HN 0.567 nan 8.250 nan 0.000 0.447 182 T N -1.042 113.573 114.554 0.100 0.000 2.977 182 T HA -0.105 4.246 4.350 0.001 0.000 0.271 182 T C 1.438 176.191 174.700 0.090 0.000 1.105 182 T CA 0.876 63.081 62.100 0.175 0.000 1.116 182 T CB -0.060 69.011 68.868 0.338 0.000 0.878 182 T HN 0.197 nan 8.240 nan 0.000 0.509 183 L N 0.289 121.485 121.223 -0.045 0.000 2.857 183 L HA 0.415 4.755 4.340 0.001 0.000 0.249 183 L C -0.365 176.399 176.870 -0.178 0.000 1.172 183 L CA -0.398 54.335 54.840 -0.178 0.000 0.980 183 L CB 0.437 42.376 42.059 -0.200 0.000 1.299 183 L HN 0.204 nan 8.230 nan 0.000 0.535 184 I N 1.329 121.822 120.570 -0.129 0.000 2.330 184 I HA 0.361 4.531 4.170 0.001 0.000 0.289 184 I C -2.173 173.888 176.117 -0.094 0.000 1.001 184 I CA -2.621 58.594 61.300 -0.141 0.000 1.193 184 I CB 0.887 38.821 38.000 -0.111 0.000 1.345 184 I HN -0.218 nan 8.210 nan 0.000 0.461 185 P HA 0.207 nan 4.420 nan 0.000 0.266 185 P C 0.875 178.167 177.300 -0.014 0.000 1.195 185 P CA -0.149 62.929 63.100 -0.037 0.000 0.768 185 P CB 0.735 32.442 31.700 0.012 0.000 0.838 186 R N 1.446 121.942 120.500 -0.007 0.000 2.127 186 R HA -0.110 4.231 4.340 0.001 0.000 0.238 186 R C 0.246 176.545 176.300 -0.001 0.000 1.134 186 R CA 1.254 57.351 56.100 -0.004 0.000 0.975 186 R CB -0.102 30.197 30.300 -0.002 0.000 0.865 186 R HN 0.531 nan 8.270 nan 0.000 0.447 187 D N -0.093 120.312 120.400 0.007 0.000 2.738 187 D HA 0.012 4.652 4.640 0.001 0.000 0.246 187 D C 0.779 177.104 176.300 0.041 0.000 1.270 187 D CA 0.048 54.051 54.000 0.006 0.000 0.833 187 D CB 0.914 41.705 40.800 -0.016 0.000 1.040 187 D HN -0.061 nan 8.370 nan 0.000 0.487 188 V N 1.430 121.392 119.914 0.081 0.000 2.867 188 V HA -0.184 3.937 4.120 0.001 0.000 0.260 188 V C 2.323 178.543 176.094 0.210 0.000 1.099 188 V CA 1.613 64.035 62.300 0.204 0.000 1.122 188 V CB -0.196 31.685 31.823 0.096 0.000 0.708 188 V HN 0.312 nan 8.190 nan 0.000 0.490 189 E N 0.899 121.148 120.200 0.082 0.000 2.273 189 E HA -0.209 4.141 4.350 0.001 0.000 0.198 189 E C 2.019 178.623 176.600 0.006 0.000 1.002 189 E CA 2.124 58.552 56.400 0.046 0.000 0.828 189 E CB -0.762 28.941 29.700 0.004 0.000 0.747 189 E HN 0.669 nan 8.360 nan 0.000 0.491 190 V N -1.474 118.395 119.914 -0.075 0.000 2.546 190 V HA -0.212 3.909 4.120 0.001 0.000 0.254 190 V C 1.914 177.792 176.094 -0.360 0.000 1.076 190 V CA 1.703 63.845 62.300 -0.264 0.000 1.087 190 V CB -1.250 30.314 31.823 -0.431 0.000 0.674 190 V HN 0.120 nan 8.190 nan 0.000 0.470 191 F N 0.733 120.712 119.950 0.047 0.000 2.727 191 F HA 0.456 4.984 4.527 0.001 0.000 0.302 191 F C 1.160 176.991 175.800 0.052 0.000 1.097 191 F CA -0.439 57.587 58.000 0.042 0.000 1.330 191 F CB -0.377 38.686 39.000 0.105 0.000 1.084 191 F HN 0.116 nan 8.300 nan 0.000 0.578 192 K N 0.322 120.827 120.400 0.175 0.000 3.353 192 K HA -0.120 4.201 4.320 0.001 0.000 0.272 192 K C -0.841 175.846 176.600 0.146 0.000 1.071 192 K CA -0.062 56.296 56.287 0.119 0.000 0.789 192 K CB -1.673 30.879 32.500 0.087 0.000 1.325 192 K HN 0.099 nan 8.250 nan 0.000 0.464 193 V N 0.864 120.863 119.914 0.141 0.000 2.667 193 V HA 0.298 4.418 4.120 0.001 0.000 0.308 193 V C 0.036 176.129 176.094 -0.001 0.000 1.048 193 V CA -0.831 61.548 62.300 0.132 0.000 0.928 193 V CB 1.937 33.879 31.823 0.198 0.000 1.004 193 V HN 0.259 nan 8.190 nan 0.000 0.444 194 D N 2.317 122.662 120.400 -0.092 0.000 2.264 194 D HA 0.435 5.075 4.640 0.001 0.000 0.249 194 D C -0.603 175.425 176.300 -0.455 0.000 1.070 194 D CA 0.080 53.859 54.000 -0.369 0.000 0.912 194 D CB 1.963 42.360 40.800 -0.671 0.000 1.193 194 D HN 0.204 nan 8.370 nan 0.000 0.427 195 V N 2.799 122.378 119.914 -0.558 0.000 2.409 195 V HA 0.376 4.497 4.120 0.001 0.000 0.291 195 V C -0.539 175.202 176.094 -0.589 0.000 1.020 195 V CA -0.747 61.323 62.300 -0.383 0.000 0.848 195 V CB 0.796 32.493 31.823 -0.209 0.000 0.990 195 V HN 0.316 nan 8.190 nan 0.000 0.430 196 F N 2.199 122.040 119.950 -0.181 0.000 2.458 196 F HA 0.458 4.986 4.527 0.001 0.000 0.336 196 F C 1.217 176.983 175.800 -0.057 0.000 1.114 196 F CA -0.631 57.284 58.000 -0.142 0.000 0.987 196 F CB 1.562 40.459 39.000 -0.172 0.000 1.130 196 F HN 0.435 nan 8.300 nan 0.000 0.458 197 D N 0.127 120.591 120.400 0.108 0.000 2.183 197 D HA -0.108 4.533 4.640 0.001 0.000 0.203 197 D C 0.184 176.567 176.300 0.138 0.000 0.969 197 D CA 1.455 55.520 54.000 0.108 0.000 0.842 197 D CB 0.100 40.933 40.800 0.055 0.000 0.957 197 D HN 0.396 nan 8.370 nan 0.000 0.484 198 D N -0.063 120.412 120.400 0.126 0.000 2.391 198 D HA 0.054 4.694 4.640 0.001 0.000 0.245 198 D C 0.846 177.171 176.300 0.042 0.000 1.069 198 D CA -0.599 53.430 54.000 0.048 0.000 0.831 198 D CB 2.257 43.071 40.800 0.023 0.000 1.204 198 D HN -0.264 nan 8.370 nan 0.000 0.503 199 V N 3.912 123.825 119.914 -0.001 0.000 2.626 199 V HA -0.145 3.976 4.120 0.001 0.000 0.252 199 V C 1.252 177.315 176.094 -0.052 0.000 1.067 199 V CA 1.682 63.983 62.300 0.001 0.000 1.081 199 V CB -0.128 31.741 31.823 0.077 0.000 0.686 199 V HN 0.561 nan 8.190 nan 0.000 0.468 200 D N -0.168 120.202 120.400 -0.049 0.000 2.117 200 D HA -0.149 4.492 4.640 0.001 0.000 0.197 200 D C 2.180 178.447 176.300 -0.054 0.000 0.987 200 D CA 1.074 55.049 54.000 -0.042 0.000 0.829 200 D CB -0.176 40.601 40.800 -0.038 0.000 0.961 200 D HN 0.372 nan 8.370 nan 0.000 0.460 201 K N 0.648 121.021 120.400 -0.046 0.000 2.097 201 K HA -0.045 4.275 4.320 0.001 0.000 0.205 201 K C 2.199 178.630 176.600 -0.281 0.000 1.050 201 K CA 0.909 57.175 56.287 -0.035 0.000 0.938 201 K CB -0.721 31.844 32.500 0.109 0.000 0.718 201 K HN 0.184 nan 8.250 nan 0.000 0.442 202 G N 1.517 109.999 108.800 -0.531 0.000 2.418 202 G HA2 -0.206 3.754 3.960 0.001 0.000 0.217 202 G HA3 -0.206 3.754 3.960 0.001 0.000 0.217 202 G C 1.694 176.343 174.900 -0.417 0.000 1.158 202 G CA 0.508 44.988 45.100 -1.033 0.000 0.771 202 G HN 0.191 nan 8.290 nan 0.000 0.545 203 I N 0.981 121.432 120.570 -0.200 0.000 2.286 203 I HA -0.128 4.042 4.170 0.001 0.000 0.248 203 I C 2.200 178.301 176.117 -0.026 0.000 1.115 203 I CA 1.085 62.345 61.300 -0.066 0.000 1.392 203 I CB -0.123 37.883 38.000 0.009 0.000 1.065 203 I HN 0.041 nan 8.210 nan 0.000 0.418 204 D N -0.206 120.179 120.400 -0.024 0.000 2.144 204 D HA -0.238 4.403 4.640 0.001 0.000 0.199 204 D C 1.735 178.073 176.300 0.063 0.000 0.984 204 D CA 1.168 55.178 54.000 0.017 0.000 0.834 204 D CB -0.263 40.555 40.800 0.030 0.000 0.955 204 D HN 0.520 nan 8.370 nan 0.000 0.465 205 W N 1.874 123.072 121.300 -0.170 0.000 2.418 205 W HA 0.163 4.823 4.660 0.001 0.000 0.292 205 W C 0.611 177.065 176.519 -0.108 0.000 1.213 205 W CA 0.838 58.115 57.345 -0.113 0.000 1.283 205 W CB 0.120 29.501 29.460 -0.132 0.000 1.119 205 W HN -0.180 nan 8.180 nan 0.000 0.542 206 A N 1.611 124.460 122.820 0.048 0.000 2.401 206 A HA 0.081 4.402 4.320 0.001 0.000 0.259 206 A C 0.918 178.390 177.584 -0.187 0.000 1.103 206 A CA 0.269 52.227 52.037 -0.130 0.000 0.789 206 A CB 0.224 19.252 19.000 0.046 0.000 1.035 206 A HN 0.352 nan 8.150 nan 0.000 0.491 207 D N 0.349 120.584 120.400 -0.275 0.000 2.194 207 D HA 0.036 4.676 4.640 0.001 0.000 0.204 207 D C 0.249 176.557 176.300 0.013 0.000 0.964 207 D CA 1.545 55.458 54.000 -0.145 0.000 0.846 207 D CB 0.405 41.000 40.800 -0.342 0.000 0.962 207 D HN 0.293 nan 8.370 nan 0.000 0.490 208 V N 0.648 120.533 119.914 -0.048 0.000 2.891 208 V HA 0.299 4.420 4.120 0.001 0.000 0.304 208 V C -1.506 174.550 176.094 -0.064 0.000 1.171 208 V CA -0.672 61.630 62.300 0.004 0.000 0.943 208 V CB 2.402 34.258 31.823 0.054 0.000 1.037 208 V HN -0.243 nan 8.190 nan 0.000 0.427 209 V N 7.481 127.372 119.914 -0.039 0.000 2.459 209 V HA 0.579 4.700 4.120 0.001 0.000 0.295 209 V C -0.195 175.739 176.094 -0.266 0.000 1.029 209 V CA -0.454 61.706 62.300 -0.234 0.000 0.874 209 V CB 1.759 33.377 31.823 -0.342 0.000 0.985 209 V HN 0.718 nan 8.190 nan 0.000 0.438 210 I N 3.912 124.214 120.570 -0.447 0.000 2.371 210 I HA 0.314 4.485 4.170 0.001 0.000 0.282 210 I C -0.855 175.072 176.117 -0.317 0.000 1.031 210 I CA -0.258 60.849 61.300 -0.321 0.000 1.180 210 I CB 0.897 38.566 38.000 -0.552 0.000 1.336 210 I HN 0.605 nan 8.210 nan 0.000 0.467 211 W N 7.124 128.437 121.300 0.022 0.000 2.304 211 W HA 0.414 5.074 4.660 0.001 0.000 0.313 211 W C -0.257 176.141 176.519 -0.203 0.000 1.323 211 W CA -0.377 56.984 57.345 0.027 0.000 1.223 211 W CB -0.037 29.533 29.460 0.184 0.000 1.237 211 W HN 0.247 nan 8.180 nan 0.000 0.535 212 L N 3.769 125.017 121.223 0.042 0.000 2.325 212 L HA 0.429 4.770 4.340 0.001 0.000 0.279 212 L C 1.020 177.870 176.870 -0.033 0.000 1.054 212 L CA -1.255 53.555 54.840 -0.051 0.000 0.804 212 L CB 0.913 42.999 42.059 0.045 0.000 1.200 212 L HN 0.383 nan 8.230 nan 0.000 0.436 213 R N 2.359 122.817 120.500 -0.071 0.000 2.458 213 R HA 0.124 4.464 4.340 0.001 0.000 0.303 213 R C -0.694 175.631 176.300 0.041 0.000 1.013 213 R CA -0.502 55.654 56.100 0.094 0.000 1.026 213 R CB 0.379 30.769 30.300 0.150 0.000 0.948 213 R HN 0.419 nan 8.270 nan 0.000 0.417 214 L N 4.931 126.161 121.223 0.011 0.000 2.281 214 L HA 0.141 4.481 4.340 0.001 0.000 0.285 214 L C -0.435 176.366 176.870 -0.115 0.000 1.074 214 L CA 0.308 55.047 54.840 -0.169 0.000 0.817 214 L CB 1.277 43.015 42.059 -0.534 0.000 1.168 214 L HN 0.606 nan 8.230 nan 0.000 0.434 215 Q N 4.361 124.095 119.800 -0.111 0.000 2.288 215 Q HA 0.064 4.404 4.340 0.001 0.000 0.258 215 Q C 0.718 176.670 176.000 -0.081 0.000 0.957 215 Q CA -0.212 55.545 55.803 -0.077 0.000 0.919 215 Q CB 1.501 30.194 28.738 -0.076 0.000 1.185 215 Q HN 0.614 nan 8.270 nan 0.000 0.408 216 K N 2.642 123.011 120.400 -0.052 0.000 2.127 216 K HA -0.292 4.029 4.320 0.001 0.000 0.208 216 K C 0.936 177.524 176.600 -0.020 0.000 1.047 216 K CA 1.943 58.209 56.287 -0.036 0.000 0.927 216 K CB 0.250 32.738 32.500 -0.020 0.000 0.716 216 K HN 0.549 nan 8.250 nan 0.000 0.450 217 E N 0.178 120.366 120.200 -0.020 0.000 2.197 217 E HA -0.249 4.101 4.350 0.001 0.000 0.205 217 E C 1.858 178.471 176.600 0.023 0.000 1.029 217 E CA 1.489 57.885 56.400 -0.007 0.000 0.828 217 E CB -0.089 29.598 29.700 -0.021 0.000 0.737 217 E HN 0.217 nan 8.360 nan 0.000 0.464 218 R N 0.441 120.953 120.500 0.021 0.000 2.152 218 R HA -0.106 4.235 4.340 0.001 0.000 0.232 218 R C 2.159 178.546 176.300 0.145 0.000 1.117 218 R CA 0.994 57.177 56.100 0.139 0.000 0.981 218 R CB -0.498 29.823 30.300 0.036 0.000 0.870 218 R HN 0.396 nan 8.270 nan 0.000 0.451 219 Q N 1.457 121.294 119.800 0.063 0.000 2.016 219 Q HA -0.125 4.216 4.340 0.001 0.000 0.200 219 Q C 1.596 177.614 176.000 0.030 0.000 0.978 219 Q CA 1.451 57.287 55.803 0.055 0.000 0.833 219 Q CB 0.124 28.885 28.738 0.039 0.000 0.895 219 Q HN 0.377 nan 8.270 nan 0.000 0.427 220 K N 0.160 120.570 120.400 0.016 0.000 2.147 220 K HA -0.146 4.175 4.320 0.001 0.000 0.205 220 K C 1.600 178.183 176.600 -0.029 0.000 1.049 220 K CA 1.361 57.647 56.287 -0.002 0.000 0.936 220 K CB -0.128 32.373 32.500 0.002 0.000 0.722 220 K HN 0.280 nan 8.250 nan 0.000 0.446 221 E N 0.732 120.911 120.200 -0.035 0.000 2.511 221 E HA -0.014 4.336 4.350 0.001 0.000 0.196 221 E C -0.170 176.235 176.600 -0.326 0.000 1.066 221 E CA -0.185 56.123 56.400 -0.152 0.000 0.871 221 E CB 0.012 29.667 29.700 -0.075 0.000 0.863 221 E HN 0.239 nan 8.360 nan 0.000 0.520 222 N N -1.300 117.305 118.700 -0.158 0.000 2.850 222 N HA -0.206 4.534 4.740 0.001 0.000 0.249 222 N C -0.150 175.297 175.510 -0.106 0.000 1.060 222 N CA 0.735 53.710 53.050 -0.125 0.000 0.825 222 N CB -1.483 36.925 38.487 -0.132 0.000 1.132 222 N HN 0.309 nan 8.380 nan 0.000 0.564 223 Y N 0.524 120.852 120.300 0.046 0.000 2.395 223 Y HA 0.234 4.785 4.550 0.001 0.000 0.293 223 Y C 1.687 177.641 175.900 0.089 0.000 1.123 223 Y CA 0.947 59.084 58.100 0.062 0.000 1.227 223 Y CB 0.315 38.807 38.460 0.053 0.000 1.012 223 Y HN 0.357 nan 8.280 nan 0.000 0.552 224 I N -3.355 117.360 120.570 0.242 0.000 2.865 224 I HA 0.403 4.574 4.170 0.001 0.000 0.302 224 I C -2.212 173.999 176.117 0.157 0.000 1.140 224 I CA -2.435 59.001 61.300 0.226 0.000 1.021 224 I CB 2.718 40.879 38.000 0.269 0.000 1.233 224 I HN -0.374 nan 8.210 nan 0.000 0.427 225 P HA 0.010 nan 4.420 nan 0.000 0.221 225 P C 0.186 177.546 177.300 0.101 0.000 1.155 225 P CA 0.874 64.038 63.100 0.108 0.000 0.812 225 P CB 0.240 32.001 31.700 0.101 0.000 0.801 226 S N -2.537 113.243 115.700 0.133 0.000 2.578 226 S HA 0.248 4.719 4.470 0.001 0.000 0.272 226 S C 0.604 175.305 174.600 0.168 0.000 1.145 226 S CA -0.801 57.469 58.200 0.117 0.000 0.835 226 S CB 1.191 64.448 63.200 0.095 0.000 1.104 226 S HN -0.151 nan 8.310 nan 0.000 0.458 227 E N 1.166 121.442 120.200 0.126 0.000 2.077 227 E HA -0.133 4.217 4.350 0.001 0.000 0.193 227 E C 2.014 178.758 176.600 0.241 0.000 0.989 227 E CA 1.669 58.158 56.400 0.148 0.000 0.800 227 E CB -0.157 29.576 29.700 0.056 0.000 0.746 227 E HN 0.778 nan 8.360 nan 0.000 0.452 228 S N 0.127 115.934 115.700 0.178 0.000 2.428 228 S HA -0.093 4.377 4.470 0.001 0.000 0.230 228 S C 2.096 176.847 174.600 0.252 0.000 1.014 228 S CA 1.146 59.470 58.200 0.208 0.000 0.957 228 S CB 0.115 63.389 63.200 0.123 0.000 0.784 228 S HN 0.081 nan 8.310 nan 0.000 0.499 229 S N 0.365 116.190 115.700 0.209 0.000 2.387 229 S HA -0.085 4.386 4.470 0.001 0.000 0.226 229 S C 1.622 176.352 174.600 0.217 0.000 1.026 229 S CA 0.811 59.114 58.200 0.172 0.000 0.972 229 S CB -0.776 62.508 63.200 0.141 0.000 0.814 229 S HN 0.685 nan 8.310 nan 0.000 0.477 230 Y N 0.984 121.410 120.300 0.209 0.000 2.165 230 Y HA -0.190 4.361 4.550 0.001 0.000 0.286 230 Y C 1.923 178.017 175.900 0.324 0.000 1.155 230 Y CA 2.193 60.483 58.100 0.316 0.000 1.164 230 Y CB -0.667 37.970 38.460 0.295 0.000 0.978 230 Y HN 0.401 nan 8.280 nan 0.000 0.513 231 F N 1.258 121.386 119.950 0.297 0.000 2.095 231 F HA -0.207 4.320 4.527 0.001 0.000 0.298 231 F C 2.143 177.942 175.800 -0.002 0.000 1.104 231 F CA 2.200 60.289 58.000 0.149 0.000 1.232 231 F CB -0.564 38.515 39.000 0.132 0.000 0.987 231 F HN -0.047 nan 8.300 nan 0.000 0.475 232 K N -0.336 120.032 120.400 -0.054 0.000 2.057 232 K HA -0.242 4.079 4.320 0.001 0.000 0.207 232 K C 2.232 178.652 176.600 -0.300 0.000 1.049 232 K CA 1.808 57.965 56.287 -0.216 0.000 0.931 232 K CB -0.346 32.111 32.500 -0.072 0.000 0.714 232 K HN 0.430 nan 8.250 nan 0.000 0.440 233 Q N -1.044 118.551 119.800 -0.342 0.000 2.163 233 Q HA -0.051 4.290 4.340 0.001 0.000 0.198 233 Q C 0.710 176.169 176.000 -0.901 0.000 0.954 233 Q CA 1.245 56.652 55.803 -0.659 0.000 0.851 233 Q CB 0.357 28.590 28.738 -0.843 0.000 0.928 233 Q HN 0.233 nan 8.270 nan 0.000 0.459 234 F N -1.816 117.955 119.950 -0.297 0.000 2.876 234 F HA 0.353 4.880 4.527 0.001 0.000 0.344 234 F C 0.946 176.756 175.800 0.018 0.000 1.029 234 F CA -0.016 57.841 58.000 -0.238 0.000 1.154 234 F CB 0.234 38.874 39.000 -0.599 0.000 1.040 234 F HN -0.033 nan 8.300 nan 0.000 0.576 235 G N 0.843 109.635 108.800 -0.014 0.000 2.599 235 G HA2 0.368 4.328 3.960 0.001 0.000 0.264 235 G HA3 0.368 4.328 3.960 0.001 0.000 0.264 235 G C -0.876 173.721 174.900 -0.505 0.000 1.200 235 G CA -0.443 44.629 45.100 -0.047 0.000 0.896 235 G HN 0.042 nan 8.290 nan 0.000 0.536 236 L N 2.023 122.637 121.223 -1.016 0.000 2.385 236 L HA 0.330 4.670 4.340 0.001 0.000 0.285 236 L C 1.204 177.790 176.870 -0.474 0.000 1.125 236 L CA -0.355 53.886 54.840 -0.998 0.000 0.890 236 L CB -0.604 40.555 42.059 -1.500 0.000 1.251 236 L HN 0.631 nan 8.230 nan 0.000 0.445 237 T N 0.364 114.647 114.554 -0.452 0.000 2.847 237 T HA 0.299 4.650 4.350 0.001 0.000 0.279 237 T C 1.168 175.790 174.700 -0.130 0.000 0.984 237 T CA -0.570 61.325 62.100 -0.343 0.000 0.988 237 T CB 0.976 69.571 68.868 -0.455 0.000 1.040 237 T HN 0.550 nan 8.240 nan 0.000 0.528 238 K N 0.287 120.652 120.400 -0.058 0.000 2.103 238 K HA -0.129 4.192 4.320 0.001 0.000 0.207 238 K C 2.231 178.854 176.600 0.039 0.000 1.048 238 K CA 1.765 58.040 56.287 -0.021 0.000 0.930 238 K CB -0.150 32.332 32.500 -0.030 0.000 0.716 238 K HN 0.671 nan 8.250 nan 0.000 0.444 239 E N 0.264 120.459 120.200 -0.008 0.000 2.106 239 E HA -0.126 4.225 4.350 0.001 0.000 0.192 239 E C 1.835 178.440 176.600 0.008 0.000 0.984 239 E CA 1.063 57.463 56.400 -0.001 0.000 0.806 239 E CB -0.008 29.672 29.700 -0.035 0.000 0.750 239 E HN 0.176 nan 8.360 nan 0.000 0.458 240 R N -0.489 119.998 120.500 -0.022 0.000 2.148 240 R HA -0.022 4.318 4.340 0.001 0.000 0.223 240 R C 1.958 178.278 176.300 0.034 0.000 1.088 240 R CA 0.707 56.801 56.100 -0.009 0.000 0.985 240 R CB -0.308 29.969 30.300 -0.038 0.000 0.880 240 R HN 0.161 nan 8.270 nan 0.000 0.451 241 F N 2.579 122.475 119.950 -0.089 0.000 2.154 241 F HA -0.239 4.288 4.527 0.001 0.000 0.301 241 F C 1.891 177.694 175.800 0.005 0.000 1.087 241 F CA 1.586 59.553 58.000 -0.055 0.000 1.274 241 F CB 0.087 39.049 39.000 -0.062 0.000 1.009 241 F HN -0.076 nan 8.300 nan 0.000 0.485 242 E N 0.452 120.655 120.200 0.005 0.000 2.153 242 E HA -0.174 4.176 4.350 0.001 0.000 0.194 242 E C 1.997 178.525 176.600 -0.120 0.000 0.988 242 E CA 1.142 57.498 56.400 -0.074 0.000 0.811 242 E CB -0.406 29.308 29.700 0.023 0.000 0.746 242 E HN 0.482 nan 8.360 nan 0.000 0.466 243 K N 0.436 120.788 120.400 -0.079 0.000 2.284 243 K HA 0.110 4.431 4.320 0.001 0.000 0.198 243 K C 0.940 177.507 176.600 -0.054 0.000 1.048 243 K CA -0.064 56.190 56.287 -0.055 0.000 0.987 243 K CB 0.148 32.635 32.500 -0.021 0.000 0.800 243 K HN -0.003 nan 8.250 nan 0.000 0.486 244 V N 3.101 122.980 119.914 -0.059 0.000 2.585 244 V HA -0.063 4.057 4.120 0.001 0.000 0.296 244 V C 1.120 177.200 176.094 -0.023 0.000 1.035 244 V CA 0.416 62.726 62.300 0.015 0.000 1.084 244 V CB 0.649 32.540 31.823 0.113 0.000 0.953 244 V HN 0.236 nan 8.190 nan 0.000 0.483 245 K N 4.710 125.123 120.400 0.021 0.000 2.044 245 K HA 0.164 4.485 4.320 0.001 0.000 0.204 245 K C -0.238 176.369 176.600 0.012 0.000 1.049 245 K CA 0.867 57.157 56.287 0.005 0.000 0.945 245 K CB 0.086 32.601 32.500 0.025 0.000 0.724 245 K HN 0.445 nan 8.250 nan 0.000 0.440 246 L N -0.526 120.746 121.223 0.081 0.000 2.672 246 L HA 0.261 4.601 4.340 0.001 0.000 0.256 246 L C -2.066 174.894 176.870 0.151 0.000 0.946 246 L CA -0.875 53.956 54.840 -0.015 0.000 0.889 246 L CB 1.543 43.524 42.059 -0.130 0.000 1.441 246 L HN 0.221 nan 8.230 nan 0.000 0.418 247 Y N 1.589 121.921 120.300 0.054 0.000 2.609 247 Y HA 0.896 5.447 4.550 0.001 0.000 0.336 247 Y C -1.185 174.795 175.900 0.134 0.000 1.129 247 Y CA -1.290 56.908 58.100 0.164 0.000 1.040 247 Y CB 1.613 40.337 38.460 0.441 0.000 1.310 247 Y HN 0.555 nan 8.280 nan 0.000 0.460 248 M N 1.951 121.762 119.600 0.351 0.000 2.719 248 M HA 0.472 4.953 4.480 0.001 0.000 0.291 248 M C -1.733 174.815 176.300 0.413 0.000 1.264 248 M CA -0.803 54.643 55.300 0.244 0.000 0.811 248 M CB 2.670 35.314 32.600 0.074 0.000 1.756 248 M HN 0.883 nan 8.290 nan 0.000 0.464 249 H N 0.861 120.050 119.070 0.198 0.000 3.288 249 H HA 0.203 4.759 4.556 0.001 0.000 0.337 249 H C -2.663 172.743 175.328 0.130 0.000 1.363 249 H CA -1.198 54.976 56.048 0.209 0.000 1.641 249 H CB 1.339 31.236 29.762 0.225 0.000 2.077 249 H HN 0.255 nan 8.280 nan 0.000 0.522 250 P HA -0.193 nan 4.420 nan 0.000 0.212 250 P C 0.987 178.414 177.300 0.213 0.000 1.128 250 P CA 2.157 65.334 63.100 0.127 0.000 0.961 250 P CB 0.008 31.744 31.700 0.060 0.000 0.782 251 G N -0.705 108.242 108.800 0.245 0.000 2.504 251 G HA2 0.370 4.330 3.960 0.001 0.000 0.257 251 G HA3 0.370 4.330 3.960 0.001 0.000 0.257 251 G C -2.402 172.668 174.900 0.282 0.000 1.451 251 G CA -0.817 44.428 45.100 0.243 0.000 1.059 251 G HN 0.147 nan 8.290 nan 0.000 0.550 252 P HA 0.201 nan 4.420 nan 0.000 0.271 252 P C -0.143 177.178 177.300 0.035 0.000 1.216 252 P CA -0.235 62.918 63.100 0.088 0.000 0.776 252 P CB 1.210 32.951 31.700 0.068 0.000 0.881 253 V N 3.681 123.466 119.914 -0.214 0.000 2.637 253 V HA 0.022 4.143 4.120 0.001 0.000 0.296 253 V C 1.176 177.195 176.094 -0.126 0.000 1.046 253 V CA 0.152 62.187 62.300 -0.442 0.000 1.066 253 V CB -0.072 31.451 31.823 -0.502 0.000 0.968 253 V HN 0.586 nan 8.190 nan 0.000 0.483 254 N N 5.018 123.701 118.700 -0.028 0.000 2.645 254 N HA 0.183 4.924 4.740 0.001 0.000 0.233 254 N C 0.074 175.554 175.510 -0.050 0.000 1.058 254 N CA -0.260 52.787 53.050 -0.005 0.000 0.942 254 N CB 0.095 38.610 38.487 0.045 0.000 1.210 254 N HN 0.552 nan 8.380 nan 0.000 0.512 255 R N 2.391 122.838 120.500 -0.088 0.000 2.570 255 R HA 0.045 4.385 4.340 0.001 0.000 0.277 255 R C 0.488 176.656 176.300 -0.219 0.000 1.039 255 R CA -0.100 55.925 56.100 -0.124 0.000 1.065 255 R CB 0.177 30.431 30.300 -0.077 0.000 0.964 255 R HN 0.540 nan 8.270 nan 0.000 0.428 256 N N 0.149 118.617 118.700 -0.387 0.000 2.713 256 N HA -0.181 4.559 4.740 0.001 0.000 0.251 256 N C 0.108 175.077 175.510 -0.902 0.000 1.117 256 N CA 1.156 53.624 53.050 -0.970 0.000 0.770 256 N CB -1.045 37.039 38.487 -0.672 0.000 1.137 256 N HN 0.365 nan 8.380 nan 0.000 0.566 257 V N -0.914 118.837 119.914 -0.271 0.000 3.134 257 V HA 0.078 4.198 4.120 0.001 0.000 0.222 257 V C 1.515 177.908 176.094 0.498 0.000 1.247 257 V CA 0.947 63.336 62.300 0.149 0.000 1.281 257 V CB -0.048 31.814 31.823 0.067 0.000 1.169 257 V HN -0.025 nan 8.190 nan 0.000 0.512 258 D N 0.437 121.046 120.400 0.348 0.000 2.110 258 D HA 0.162 4.803 4.640 0.001 0.000 0.202 258 D C 0.507 176.905 176.300 0.164 0.000 0.975 258 D CA 1.385 55.636 54.000 0.418 0.000 0.839 258 D CB 0.585 41.658 40.800 0.455 0.000 0.996 258 D HN 0.311 nan 8.370 nan 0.000 0.464 259 I N 0.235 120.829 120.570 0.040 0.000 2.656 259 I HA 0.097 4.268 4.170 0.001 0.000 0.292 259 I C -0.666 175.429 176.117 -0.036 0.000 1.144 259 I CA -1.029 60.179 61.300 -0.154 0.000 1.038 259 I CB 2.899 40.727 38.000 -0.287 0.000 1.244 259 I HN -0.270 nan 8.210 nan 0.000 0.420 260 D N 4.021 124.451 120.400 0.050 0.000 2.472 260 D HA -0.075 4.566 4.640 0.001 0.000 0.237 260 D C 1.715 177.933 176.300 -0.136 0.000 1.141 260 D CA 0.280 54.297 54.000 0.028 0.000 0.875 260 D CB 0.728 41.569 40.800 0.069 0.000 1.192 260 D HN 0.619 nan 8.370 nan 0.000 0.450 261 H N 2.996 121.981 119.070 -0.142 0.000 2.426 261 H HA -0.138 4.419 4.556 0.001 0.000 0.298 261 H C 0.814 176.087 175.328 -0.090 0.000 1.107 261 H CA 1.529 57.505 56.048 -0.121 0.000 1.298 261 H CB 0.040 29.737 29.762 -0.108 0.000 1.377 261 H HN 0.625 nan 8.280 nan 0.000 0.519 262 E N 0.483 120.097 120.200 -0.977 0.000 2.482 262 E HA 0.091 4.442 4.350 0.001 0.000 0.196 262 E C 1.314 177.699 176.600 -0.358 0.000 1.047 262 E CA 0.050 56.072 56.400 -0.630 0.000 0.869 262 E CB 0.295 29.629 29.700 -0.609 0.000 0.836 262 E HN 0.517 nan 8.360 nan 0.000 0.520 263 L N -0.016 121.021 121.223 -0.309 0.000 2.857 263 L HA 0.114 4.455 4.340 0.001 0.000 0.249 263 L C 1.486 178.306 176.870 -0.083 0.000 1.172 263 L CA -0.172 54.527 54.840 -0.236 0.000 0.980 263 L CB 0.689 42.573 42.059 -0.292 0.000 1.299 263 L HN -0.016 nan 8.230 nan 0.000 0.535 264 V N -1.079 118.708 119.914 -0.212 0.000 2.407 264 V HA -0.153 3.967 4.120 0.001 0.000 0.245 264 V C 0.263 176.013 176.094 -0.572 0.000 1.041 264 V CA 1.217 63.264 62.300 -0.422 0.000 1.040 264 V CB -0.402 31.014 31.823 -0.679 0.000 0.671 264 V HN 0.295 nan 8.190 nan 0.000 0.455 265 Y N 1.082 121.390 120.300 0.013 0.000 2.555 265 Y HA 0.586 5.136 4.550 0.001 0.000 0.326 265 Y C 0.347 176.246 175.900 -0.001 0.000 0.984 265 Y CA -0.747 57.352 58.100 -0.002 0.000 1.298 265 Y CB 1.007 39.456 38.460 -0.018 0.000 1.094 265 Y HN 0.148 nan 8.280 nan 0.000 0.500 266 T N -2.644 111.973 114.554 0.106 0.000 2.841 266 T HA 0.356 4.707 4.350 0.001 0.000 0.296 266 T C 0.564 175.314 174.700 0.084 0.000 1.166 266 T CA -0.948 61.224 62.100 0.121 0.000 1.007 266 T CB 1.677 70.692 68.868 0.244 0.000 1.253 266 T HN 0.459 nan 8.240 nan 0.000 0.511 267 E N -0.044 120.219 120.200 0.106 0.000 2.333 267 E HA -0.050 4.301 4.350 0.001 0.000 0.198 267 E C 1.361 177.952 176.600 -0.015 0.000 1.007 267 E CA 0.809 57.236 56.400 0.046 0.000 0.845 267 E CB -0.062 29.673 29.700 0.059 0.000 0.766 267 E HN 0.532 nan 8.360 nan 0.000 0.507 268 K N 0.230 120.636 120.400 0.011 0.000 2.404 268 K HA 0.101 4.422 4.320 0.001 0.000 0.194 268 K C 0.469 176.713 176.600 -0.593 0.000 1.023 268 K CA -0.108 56.075 56.287 -0.173 0.000 1.094 268 K CB 0.692 33.171 32.500 -0.035 0.000 0.841 268 K HN -0.148 nan 8.250 nan 0.000 0.523 269 S N 0.986 116.345 115.700 -0.568 0.000 2.457 269 S HA 0.294 4.764 4.470 0.001 0.000 0.289 269 S C 0.455 174.828 174.600 -0.379 0.000 1.163 269 S CA -0.683 57.051 58.200 -0.775 0.000 1.078 269 S CB 0.546 63.492 63.200 -0.423 0.000 0.987 269 S HN 0.196 nan 8.310 nan 0.000 0.482 270 L N 5.931 126.953 121.223 -0.335 0.000 2.741 270 L HA 0.302 4.643 4.340 0.001 0.000 0.237 270 L C 1.375 178.205 176.870 -0.066 0.000 1.178 270 L CA 0.008 54.742 54.840 -0.177 0.000 0.973 270 L CB -0.196 41.746 42.059 -0.195 0.000 1.255 270 L HN 0.714 nan 8.230 nan 0.000 0.498 271 I N -0.085 120.455 120.570 -0.049 0.000 2.179 271 I HA -0.305 3.866 4.170 0.001 0.000 0.242 271 I C 2.587 178.736 176.117 0.054 0.000 1.088 271 I CA 1.305 62.621 61.300 0.027 0.000 1.357 271 I CB -0.000 37.996 38.000 -0.007 0.000 1.051 271 I HN 0.346 nan 8.210 nan 0.000 0.409 272 Q N 0.838 120.685 119.800 0.078 0.000 2.167 272 Q HA -0.187 4.153 4.340 0.001 0.000 0.202 272 Q C 2.023 178.065 176.000 0.071 0.000 0.970 272 Q CA 1.389 57.267 55.803 0.125 0.000 0.855 272 Q CB -0.017 28.838 28.738 0.195 0.000 0.911 272 Q HN 0.325 nan 8.270 nan 0.000 0.438 273 E N 0.258 120.482 120.200 0.040 0.000 2.077 273 E HA -0.213 4.138 4.350 0.001 0.000 0.193 273 E C 1.938 178.574 176.600 0.059 0.000 0.989 273 E CA 1.295 57.717 56.400 0.036 0.000 0.800 273 E CB -0.121 29.579 29.700 0.001 0.000 0.746 273 E HN 0.597 nan 8.360 nan 0.000 0.452 274 Q N 0.225 120.058 119.800 0.055 0.000 2.135 274 Q HA -0.115 4.226 4.340 0.001 0.000 0.204 274 Q C 2.366 178.401 176.000 0.060 0.000 0.981 274 Q CA 1.338 57.182 55.803 0.068 0.000 0.856 274 Q CB -0.102 28.676 28.738 0.066 0.000 0.902 274 Q HN 0.100 nan 8.270 nan 0.000 0.425 275 V N 1.185 121.135 119.914 0.060 0.000 2.295 275 V HA -0.276 3.845 4.120 0.001 0.000 0.246 275 V C 1.996 178.110 176.094 0.034 0.000 1.049 275 V CA 1.901 64.230 62.300 0.047 0.000 1.024 275 V CB -0.435 31.425 31.823 0.062 0.000 0.648 275 V HN 0.293 nan 8.190 nan 0.000 0.447 276 K N 0.396 120.824 120.400 0.047 0.000 2.103 276 K HA -0.170 4.151 4.320 0.001 0.000 0.207 276 K C 1.835 178.471 176.600 0.061 0.000 1.048 276 K CA 1.686 58.002 56.287 0.048 0.000 0.930 276 K CB -0.270 32.264 32.500 0.056 0.000 0.716 276 K HN 0.408 nan 8.250 nan 0.000 0.444 277 N N 0.061 118.818 118.700 0.095 0.000 2.463 277 N HA -0.035 4.706 4.740 0.001 0.000 0.181 277 N C 1.636 177.147 175.510 0.002 0.000 1.078 277 N CA 0.749 53.879 53.050 0.132 0.000 0.902 277 N CB -0.065 38.624 38.487 0.337 0.000 0.970 277 N HN 0.287 nan 8.380 nan 0.000 0.451 278 G N 1.386 110.167 108.800 -0.030 0.000 2.421 278 G HA2 -0.180 3.781 3.960 0.001 0.000 0.216 278 G HA3 -0.180 3.781 3.960 0.001 0.000 0.216 278 G C 1.609 176.401 174.900 -0.181 0.000 1.171 278 G CA 0.363 45.392 45.100 -0.119 0.000 0.775 278 G HN 0.249 nan 8.290 nan 0.000 0.543 279 I N 1.747 122.239 120.570 -0.129 0.000 2.113 279 I HA -0.112 4.058 4.170 0.001 0.000 0.238 279 I C 0.037 176.060 176.117 -0.156 0.000 1.070 279 I CA 1.191 62.407 61.300 -0.140 0.000 1.332 279 I CB -0.817 37.129 38.000 -0.091 0.000 1.044 279 I HN 0.165 nan 8.210 nan 0.000 0.402 280 P HA -0.119 nan 4.420 nan 0.000 0.216 280 P C 1.938 179.150 177.300 -0.148 0.000 1.150 280 P CA 1.390 64.442 63.100 -0.081 0.000 0.837 280 P CB -0.109 31.580 31.700 -0.019 0.000 0.786 281 V N 0.279 120.040 119.914 -0.256 0.000 2.358 281 V HA -0.171 3.949 4.120 0.001 0.000 0.246 281 V C 2.682 178.651 176.094 -0.208 0.000 1.047 281 V CA 1.783 63.923 62.300 -0.268 0.000 1.035 281 V CB -1.089 30.565 31.823 -0.282 0.000 0.658 281 V HN 0.049 nan 8.190 nan 0.000 0.452 282 R N -0.116 120.216 120.500 -0.279 0.000 2.115 282 R HA -0.062 4.278 4.340 0.001 0.000 0.226 282 R C 2.378 178.551 176.300 -0.212 0.000 1.100 282 R CA 0.946 56.830 56.100 -0.360 0.000 0.980 282 R CB -0.242 29.668 30.300 -0.649 0.000 0.875 282 R HN 0.478 nan 8.270 nan 0.000 0.445 283 K N 0.480 120.779 120.400 -0.169 0.000 2.063 283 K HA -0.129 4.191 4.320 0.001 0.000 0.208 283 K C 2.157 178.718 176.600 -0.065 0.000 1.048 283 K CA 1.537 57.662 56.287 -0.270 0.000 0.928 283 K CB -0.189 31.722 32.500 -0.983 0.000 0.713 283 K HN 0.149 nan 8.250 nan 0.000 0.442 284 A N 1.408 124.313 122.820 0.142 0.000 1.933 284 A HA -0.157 4.164 4.320 0.001 0.000 0.218 284 A C 2.102 179.905 177.584 0.365 0.000 1.175 284 A CA 1.315 53.615 52.037 0.438 0.000 0.628 284 A CB -0.567 18.626 19.000 0.322 0.000 0.814 284 A HN 0.188 nan 8.150 nan 0.000 0.444 285 I N -2.001 118.658 120.570 0.147 0.000 2.202 285 I HA -0.259 3.912 4.170 0.001 0.000 0.242 285 I C 2.361 178.638 176.117 0.267 0.000 1.091 285 I CA 1.340 62.737 61.300 0.162 0.000 1.368 285 I CB -0.511 37.478 38.000 -0.018 0.000 1.058 285 I HN 0.360 nan 8.210 nan 0.000 0.410 286 Y N 1.147 121.554 120.300 0.178 0.000 2.165 286 Y HA -0.309 4.241 4.550 0.001 0.000 0.286 286 Y C 2.642 178.723 175.900 0.301 0.000 1.155 286 Y CA 1.690 59.848 58.100 0.096 0.000 1.164 286 Y CB -0.673 37.661 38.460 -0.211 0.000 0.978 286 Y HN 0.115 nan 8.280 nan 0.000 0.513 287 K N -0.357 120.308 120.400 0.442 0.000 2.025 287 K HA -0.223 4.097 4.320 0.001 0.000 0.207 287 K C 2.143 179.026 176.600 0.471 0.000 1.049 287 K CA 1.483 58.006 56.287 0.392 0.000 0.933 287 K CB -0.648 32.009 32.500 0.262 0.000 0.714 287 K HN 0.212 nan 8.250 nan 0.000 0.438 288 F N 1.883 122.084 119.950 0.418 0.000 2.115 288 F HA -0.206 4.322 4.527 0.001 0.000 0.300 288 F C 1.528 177.538 175.800 0.350 0.000 1.092 288 F CA 1.605 59.857 58.000 0.421 0.000 1.245 288 F CB -0.073 39.133 39.000 0.343 0.000 0.995 288 F HN 0.015 nan 8.300 nan 0.000 0.481 289 L N -1.054 120.403 121.223 0.389 0.000 2.554 289 L HA -0.113 4.228 4.340 0.001 0.000 0.226 289 L C 1.003 178.072 176.870 0.332 0.000 1.137 289 L CA -0.038 54.969 54.840 0.278 0.000 0.863 289 L CB -0.570 41.785 42.059 0.494 0.000 0.985 289 L HN 0.343 nan 8.230 nan 0.000 0.451 290 W N 3.539 124.957 121.300 0.198 0.000 1.395 290 W HA 0.121 4.781 4.660 0.000 0.000 0.451 290 W C 0.019 176.566 176.519 0.046 0.000 0.619 290 W CA -0.142 57.289 57.345 0.144 0.000 2.212 290 W CB 0.112 29.706 29.460 0.225 0.000 1.537 290 W HN 0.076 nan 8.180 nan 0.000 0.275 291 T N 0.000 114.462 114.554 -0.154 0.000 3.816 291 T HA 0.000 4.350 4.350 0.001 0.000 0.228 291 T CA 0.000 61.967 62.100 -0.222 0.000 1.349 291 T CB 0.000 68.784 68.868 -0.140 0.000 0.612 291 T HN 0.000 nan 8.240 nan 0.000 0.658