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 1g6o_1_A DATA FIRST_RESID 6 DATA SEQUENCE LSAEDKKFLE VERALKEAAL NPLRHATEEL FGDFLKXENI TEICYNGNKV DATA SEQUENCE VWVLKNNGEW QPFDVRDRKA FSLSRLXHFA RCCASFKKKT IDNYENPILS DATA SEQUENCE SNLANGERVQ IVLSPVTVND ETISISIRIP SKTTYPHSFF EEQGFYNLLD DATA SEQUENCE NKEQAISAIK DGIAIGKNVI VCGGTGSGKT TYIKSIXEFI PKEERIISIE DATA SEQUENCE DTEEIVFKHH KNYTQLFFGG NITSADCLKS CLRXRPDRII LGELRSSEAY DATA SEQUENCE DFYNVLCSGH KGTLTTLHAG SSEEAFIRLA NXSSSNSAAR NIKFESLIEG DATA SEQUENCE FKDLIDXIVH INHHKQCDEF YIK 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.870 176.870 0.000 0.000 1.165 6 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 6 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 7 S N 0.819 116.522 115.700 0.004 0.000 2.356 7 S HA -0.135 4.335 4.470 -0.001 0.000 0.223 7 S C 2.017 176.631 174.600 0.023 0.000 1.032 7 S CA 1.902 60.110 58.200 0.013 0.000 1.005 7 S CB 0.066 63.273 63.200 0.010 0.000 0.867 7 S HN 0.439 nan 8.310 nan 0.000 0.449 8 A N 1.103 123.935 122.820 0.019 0.000 1.883 8 A HA -0.122 4.198 4.320 -0.001 0.000 0.217 8 A C 1.885 179.490 177.584 0.035 0.000 1.186 8 A CA 2.004 54.056 52.037 0.024 0.000 0.624 8 A CB -0.885 18.126 19.000 0.017 0.000 0.822 8 A HN 0.607 nan 8.150 nan 0.000 0.444 9 E N 0.417 120.636 120.200 0.032 0.000 2.204 9 E HA -0.125 4.224 4.350 -0.001 0.000 0.195 9 E C 1.293 177.939 176.600 0.077 0.000 0.990 9 E CA 1.240 57.666 56.400 0.044 0.000 0.821 9 E CB -0.168 29.544 29.700 0.020 0.000 0.750 9 E HN 0.570 nan 8.360 nan 0.000 0.477 10 D N 0.270 120.709 120.400 0.065 0.000 2.213 10 D HA -0.032 4.607 4.640 -0.001 0.000 0.205 10 D C 1.485 177.875 176.300 0.149 0.000 0.961 10 D CA 0.723 54.785 54.000 0.103 0.000 0.853 10 D CB 0.020 40.850 40.800 0.050 0.000 0.967 10 D HN 0.133 nan 8.370 nan 0.000 0.496 11 K N 0.780 121.234 120.400 0.091 0.000 2.057 11 K HA -0.063 4.256 4.320 -0.001 0.000 0.206 11 K C 1.983 178.625 176.600 0.070 0.000 1.050 11 K CA 0.846 57.175 56.287 0.071 0.000 0.935 11 K CB 0.081 32.607 32.500 0.043 0.000 0.715 11 K HN 0.040 nan 8.250 nan 0.000 0.439 12 K N 0.014 120.461 120.400 0.078 0.000 2.211 12 K HA -0.113 4.206 4.320 -0.001 0.000 0.203 12 K C 1.848 178.492 176.600 0.073 0.000 1.050 12 K CA 0.900 57.223 56.287 0.061 0.000 0.945 12 K CB -0.104 32.433 32.500 0.061 0.000 0.732 12 K HN 0.074 nan 8.250 nan 0.000 0.451 13 F N 1.129 121.080 119.950 0.002 0.000 2.259 13 F HA -0.040 4.486 4.527 -0.001 0.000 0.298 13 F C 1.398 177.200 175.800 0.003 0.000 1.088 13 F CA 1.131 59.132 58.000 0.002 0.000 1.358 13 F CB 0.151 39.151 39.000 0.001 0.000 1.040 13 F HN -0.142 nan 8.300 nan 0.000 0.505 14 L N -0.454 120.745 121.223 -0.040 0.000 2.529 14 L HA 0.046 4.385 4.340 -0.001 0.000 0.223 14 L C 2.160 178.974 176.870 -0.093 0.000 1.113 14 L CA 0.377 55.159 54.840 -0.096 0.000 0.861 14 L CB -0.712 41.375 42.059 0.046 0.000 1.012 14 L HN 0.133 nan 8.230 nan 0.000 0.461 15 E N 0.926 121.087 120.200 -0.065 0.000 2.095 15 E HA -0.282 4.067 4.350 -0.001 0.000 0.212 15 E C 2.115 178.679 176.600 -0.060 0.000 1.044 15 E CA 2.413 58.786 56.400 -0.046 0.000 0.857 15 E CB 0.020 29.701 29.700 -0.032 0.000 0.764 15 E HN 0.271 nan 8.360 nan 0.000 0.462 16 V N 0.519 120.377 119.914 -0.093 0.000 2.358 16 V HA -0.211 3.908 4.120 -0.001 0.000 0.246 16 V C 2.369 178.418 176.094 -0.075 0.000 1.047 16 V CA 2.162 64.413 62.300 -0.082 0.000 1.035 16 V CB -0.533 31.229 31.823 -0.102 0.000 0.658 16 V HN 0.279 nan 8.190 nan 0.000 0.452 17 E N 0.240 120.379 120.200 -0.102 0.000 2.107 17 E HA -0.136 4.213 4.350 -0.001 0.000 0.191 17 E C 2.357 178.935 176.600 -0.037 0.000 0.982 17 E CA 1.179 57.535 56.400 -0.074 0.000 0.809 17 E CB -0.172 29.470 29.700 -0.098 0.000 0.756 17 E HN 0.439 nan 8.360 nan 0.000 0.459 18 R N -0.204 120.275 120.500 -0.034 0.000 2.073 18 R HA -0.057 4.283 4.340 -0.001 0.000 0.234 18 R C 2.353 178.652 176.300 -0.002 0.000 1.134 18 R CA 1.186 57.281 56.100 -0.010 0.000 0.952 18 R CB -0.458 29.839 30.300 -0.006 0.000 0.850 18 R HN 0.205 nan 8.270 nan 0.000 0.433 19 A N 1.349 124.163 122.820 -0.010 0.000 1.908 19 A HA -0.166 4.153 4.320 -0.001 0.000 0.218 19 A C 2.190 179.777 177.584 0.004 0.000 1.181 19 A CA 1.326 53.361 52.037 -0.003 0.000 0.627 19 A CB -0.616 18.378 19.000 -0.010 0.000 0.818 19 A HN 0.197 nan 8.150 nan 0.000 0.445 20 L N -0.956 120.266 121.223 -0.002 0.000 2.093 20 L HA -0.175 4.165 4.340 -0.001 0.000 0.208 20 L C 2.512 179.397 176.870 0.025 0.000 1.085 20 L CA 1.203 56.047 54.840 0.005 0.000 0.755 20 L CB -0.406 41.648 42.059 -0.007 0.000 0.904 20 L HN 0.243 nan 8.230 nan 0.000 0.435 21 K N 0.134 120.552 120.400 0.029 0.000 2.031 21 K HA -0.173 4.146 4.320 -0.001 0.000 0.205 21 K C 1.884 178.523 176.600 0.066 0.000 1.049 21 K CA 1.121 57.446 56.287 0.063 0.000 0.939 21 K CB -0.366 32.171 32.500 0.062 0.000 0.717 21 K HN 0.312 nan 8.250 nan 0.000 0.438 22 E N 0.761 120.984 120.200 0.039 0.000 2.118 22 E HA -0.160 4.189 4.350 -0.001 0.000 0.195 22 E C 1.800 178.424 176.600 0.039 0.000 0.992 22 E CA 1.064 57.483 56.400 0.032 0.000 0.804 22 E CB 0.026 29.739 29.700 0.021 0.000 0.741 22 E HN 0.269 nan 8.360 nan 0.000 0.458 23 A N 0.758 123.601 122.820 0.039 0.000 1.969 23 A HA -0.045 4.275 4.320 -0.001 0.000 0.218 23 A C 2.264 179.879 177.584 0.053 0.000 1.169 23 A CA 1.620 53.681 52.037 0.041 0.000 0.635 23 A CB -0.436 18.582 19.000 0.031 0.000 0.810 23 A HN 0.388 nan 8.150 nan 0.000 0.445 24 A N -1.349 121.513 122.820 0.070 0.000 1.975 24 A HA 0.255 4.574 4.320 -0.001 0.000 0.215 24 A C 1.966 179.615 177.584 0.108 0.000 1.170 24 A CA 1.331 53.430 52.037 0.103 0.000 0.656 24 A CB -0.296 18.787 19.000 0.138 0.000 0.821 24 A HN 0.500 nan 8.150 nan 0.000 0.449 25 L N -0.330 120.936 121.223 0.072 0.000 2.354 25 L HA 0.138 4.478 4.340 -0.001 0.000 0.212 25 L C 1.586 178.414 176.870 -0.071 0.000 1.091 25 L CA 1.053 55.858 54.840 -0.059 0.000 0.828 25 L CB -0.482 41.540 42.059 -0.062 0.000 0.973 25 L HN 0.239 nan 8.230 nan 0.000 0.461 26 N N 0.221 118.925 118.700 0.006 0.000 2.223 26 N HA -0.096 4.644 4.740 -0.001 0.000 0.185 26 N C -0.902 174.704 175.510 0.160 0.000 1.016 26 N CA 1.475 54.559 53.050 0.056 0.000 0.863 26 N CB -1.140 37.417 38.487 0.117 0.000 0.983 26 N HN 0.313 nan 8.380 nan 0.000 0.429 27 P HA -0.077 nan 4.420 nan 0.000 0.217 27 P C 1.671 179.028 177.300 0.095 0.000 1.150 27 P CA 0.578 63.766 63.100 0.147 0.000 0.832 27 P CB 0.080 31.831 31.700 0.085 0.000 0.787 28 L N -0.605 120.604 121.223 -0.023 0.000 2.156 28 L HA -0.021 4.318 4.340 -0.001 0.000 0.208 28 L C 2.216 179.061 176.870 -0.041 0.000 1.095 28 L CA 1.644 56.432 54.840 -0.086 0.000 0.770 28 L CB -0.659 41.251 42.059 -0.248 0.000 0.914 28 L HN -0.217 nan 8.230 nan 0.000 0.439 29 R N -1.677 118.774 120.500 -0.081 0.000 2.092 29 R HA -0.125 4.214 4.340 -0.001 0.000 0.231 29 R C 2.127 178.356 176.300 -0.119 0.000 1.119 29 R CA 1.553 57.574 56.100 -0.133 0.000 0.970 29 R CB -0.441 29.724 30.300 -0.224 0.000 0.864 29 R HN 0.510 nan 8.270 nan 0.000 0.440 30 H N -0.143 118.938 119.070 0.018 0.000 2.333 30 H HA 0.042 4.597 4.556 -0.001 0.000 0.302 30 H C 2.071 177.431 175.328 0.053 0.000 1.075 30 H CA 1.460 57.527 56.048 0.031 0.000 1.348 30 H CB -0.049 29.738 29.762 0.041 0.000 1.393 30 H HN 0.250 nan 8.280 nan 0.000 0.509 31 A N 0.078 123.033 122.820 0.226 0.000 1.933 31 A HA -0.192 4.127 4.320 -0.001 0.000 0.218 31 A C 2.303 179.980 177.584 0.155 0.000 1.175 31 A CA 2.070 54.236 52.037 0.216 0.000 0.628 31 A CB -0.907 18.254 19.000 0.268 0.000 0.814 31 A HN 0.418 nan 8.150 nan 0.000 0.444 32 T N -0.672 114.010 114.554 0.213 0.000 2.777 32 T HA -0.127 4.222 4.350 -0.001 0.000 0.266 32 T C 1.873 176.622 174.700 0.081 0.000 1.040 32 T CA 1.616 63.842 62.100 0.211 0.000 1.141 32 T CB -0.154 68.845 68.868 0.219 0.000 0.868 32 T HN 0.737 nan 8.240 nan 0.000 0.444 33 E N 1.005 121.224 120.200 0.033 0.000 2.072 33 E HA -0.150 4.199 4.350 -0.001 0.000 0.190 33 E C 2.240 178.814 176.600 -0.044 0.000 0.982 33 E CA 1.072 57.470 56.400 -0.003 0.000 0.803 33 E CB -0.069 29.617 29.700 -0.023 0.000 0.755 33 E HN 0.582 nan 8.360 nan 0.000 0.453 34 E N 0.002 120.171 120.200 -0.052 0.000 2.049 34 E HA -0.256 4.094 4.350 -0.001 0.000 0.198 34 E C 1.925 178.392 176.600 -0.222 0.000 1.007 34 E CA 1.583 57.921 56.400 -0.102 0.000 0.809 34 E CB -0.038 29.616 29.700 -0.077 0.000 0.749 34 E HN 0.274 nan 8.360 nan 0.000 0.450 35 L N -1.016 119.955 121.223 -0.421 0.000 2.102 35 L HA 0.004 4.343 4.340 -0.001 0.000 0.202 35 L C 1.692 178.199 176.870 -0.606 0.000 1.076 35 L CA 1.255 55.594 54.840 -0.835 0.000 0.761 35 L CB -0.088 40.967 42.059 -1.673 0.000 0.921 35 L HN 0.158 nan 8.230 nan 0.000 0.444 36 F N -1.608 118.327 119.950 -0.026 0.000 2.683 36 F HA 0.328 4.854 4.527 -0.001 0.000 0.306 36 F C 2.025 177.864 175.800 0.065 0.000 1.102 36 F CA 0.057 58.161 58.000 0.172 0.000 1.244 36 F CB -0.533 38.522 39.000 0.091 0.000 1.029 36 F HN -0.038 nan 8.300 nan 0.000 0.545 37 G N 0.626 109.468 108.800 0.071 0.000 2.476 37 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.218 37 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.218 37 G C 1.365 176.209 174.900 -0.094 0.000 1.164 37 G CA 1.430 46.525 45.100 -0.009 0.000 0.768 37 G HN 0.184 nan 8.290 nan 0.000 0.560 38 D N 0.440 120.677 120.400 -0.272 0.000 2.144 38 D HA -0.068 4.571 4.640 -0.001 0.000 0.199 38 D C 2.231 178.257 176.300 -0.456 0.000 0.984 38 D CA 0.735 54.461 54.000 -0.456 0.000 0.834 38 D CB -0.384 39.957 40.800 -0.764 0.000 0.955 38 D HN 0.471 nan 8.370 nan 0.000 0.465 39 F N 0.223 120.139 119.950 -0.058 0.000 2.234 39 F HA 0.074 4.601 4.527 -0.001 0.000 0.296 39 F C 2.291 178.074 175.800 -0.029 0.000 1.089 39 F CA 0.251 58.206 58.000 -0.074 0.000 1.343 39 F CB -0.346 38.656 39.000 0.003 0.000 1.040 39 F HN -0.128 nan 8.300 nan 0.000 0.498 40 L N -0.260 121.059 121.223 0.161 0.000 2.465 40 L HA -0.061 4.278 4.340 -0.001 0.000 0.224 40 L C 1.034 177.921 176.870 0.028 0.000 1.145 40 L CA 0.794 55.685 54.840 0.085 0.000 0.834 40 L CB -0.514 41.593 42.059 0.079 0.000 0.944 40 L HN 0.050 nan 8.230 nan 0.000 0.451 44 N N 0.658 119.377 118.700 0.032 0.000 2.735 44 N HA -0.187 4.552 4.740 -0.001 0.000 0.248 44 N C -0.257 175.266 175.510 0.020 0.000 1.083 44 N CA 1.535 54.606 53.050 0.035 0.000 0.703 44 N CB -1.636 36.875 38.487 0.039 0.000 1.005 44 N HN 0.530 nan 8.380 nan 0.000 0.550 45 I N -4.702 115.879 120.570 0.018 0.000 2.676 45 I HA 0.561 4.730 4.170 -0.001 0.000 0.309 45 I C 1.228 177.336 176.117 -0.014 0.000 0.990 45 I CA -0.629 60.673 61.300 0.003 0.000 1.168 45 I CB 2.098 40.117 38.000 0.032 0.000 1.343 45 I HN -0.128 nan 8.210 nan 0.000 0.482 46 T N 0.673 115.196 114.554 -0.051 0.000 2.986 46 T HA 0.266 4.615 4.350 -0.001 0.000 0.264 46 T C -0.234 174.439 174.700 -0.044 0.000 0.964 46 T CA 0.195 62.266 62.100 -0.048 0.000 0.895 46 T CB 0.023 68.848 68.868 -0.072 0.000 1.163 46 T HN 0.813 nan 8.240 nan 0.000 0.517 47 E N 0.107 120.274 120.200 -0.055 0.000 2.380 47 E HA 0.561 4.911 4.350 -0.001 0.000 0.281 47 E C -2.012 174.626 176.600 0.064 0.000 0.999 47 E CA -0.550 55.852 56.400 0.002 0.000 0.800 47 E CB 1.354 31.058 29.700 0.007 0.000 1.228 47 E HN 0.258 nan 8.360 nan 0.000 0.436 48 I N 2.627 123.250 120.570 0.090 0.000 2.499 48 I HA 0.550 4.719 4.170 -0.001 0.000 0.288 48 I C -0.990 175.210 176.117 0.139 0.000 1.048 48 I CA -0.841 60.519 61.300 0.100 0.000 1.062 48 I CB 1.799 39.770 38.000 -0.048 0.000 1.238 48 I HN 0.491 nan 8.210 nan 0.000 0.426 49 C N 4.867 124.327 119.300 0.267 0.000 2.547 49 C HA 0.510 4.970 4.460 -0.001 0.000 0.313 49 C C -0.884 174.306 174.990 0.332 0.000 1.191 49 C CA -0.766 58.407 59.018 0.259 0.000 1.474 49 C CB 1.693 29.566 27.740 0.222 0.000 2.081 49 C HN 0.637 nan 8.230 nan 0.000 0.476 50 Y N 2.059 122.482 120.300 0.204 0.000 2.331 50 Y HA 0.377 4.926 4.550 -0.001 0.000 0.334 50 Y C 0.599 176.609 175.900 0.183 0.000 0.960 50 Y CA -0.447 57.796 58.100 0.238 0.000 1.130 50 Y CB 0.906 39.588 38.460 0.369 0.000 1.164 50 Y HN 0.774 nan 8.280 nan 0.000 0.458 51 N N 3.634 122.106 118.700 -0.380 0.000 2.268 51 N HA 0.180 4.919 4.740 -0.001 0.000 0.204 51 N C 0.771 176.019 175.510 -0.438 0.000 1.124 51 N CA 0.364 53.229 53.050 -0.307 0.000 0.838 51 N CB 0.412 38.778 38.487 -0.202 0.000 0.994 51 N HN 1.032 nan 8.380 nan 0.000 0.489 52 G N 1.876 110.094 108.800 -0.970 0.000 2.176 52 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.252 52 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.252 52 G C 0.126 174.873 174.900 -0.255 0.000 1.024 52 G CA 0.118 44.946 45.100 -0.453 0.000 0.755 52 G HN 0.464 nan 8.290 nan 0.000 0.507 53 N N 0.105 118.587 118.700 -0.363 0.000 2.588 53 N HA 0.289 5.028 4.740 -0.001 0.000 0.298 53 N C 1.095 176.605 175.510 0.000 0.000 1.718 53 N CA -0.160 52.839 53.050 -0.086 0.000 0.888 53 N CB -0.011 38.437 38.487 -0.065 0.000 1.389 53 N HN 0.149 nan 8.380 nan 0.000 0.491 54 K N -1.085 119.403 120.400 0.148 0.000 3.209 54 K HA -0.121 4.198 4.320 -0.001 0.000 0.289 54 K C -1.007 175.638 176.600 0.075 0.000 1.191 54 K CA 0.536 56.937 56.287 0.190 0.000 0.851 54 K CB -2.248 30.309 32.500 0.095 0.000 1.242 54 K HN 0.191 nan 8.250 nan 0.000 0.480 55 V N 0.574 120.527 119.914 0.065 0.000 2.686 55 V HA 0.405 4.524 4.120 -0.001 0.000 0.306 55 V C 0.024 176.090 176.094 -0.048 0.000 1.065 55 V CA -1.011 61.234 62.300 -0.090 0.000 0.894 55 V CB 2.635 34.356 31.823 -0.170 0.000 1.004 55 V HN -0.063 nan 8.190 nan 0.000 0.424 56 V N 3.521 123.335 119.914 -0.167 0.000 2.398 56 V HA 0.464 4.583 4.120 -0.001 0.000 0.286 56 V C -1.010 174.989 176.094 -0.159 0.000 1.026 56 V CA -0.532 61.698 62.300 -0.118 0.000 0.868 56 V CB 1.611 33.104 31.823 -0.551 0.000 0.982 56 V HN 0.888 nan 8.190 nan 0.000 0.443 57 W N 3.640 124.990 121.300 0.083 0.000 2.429 57 W HA 0.693 5.352 4.660 -0.001 0.000 0.314 57 W C -0.455 176.295 176.519 0.385 0.000 1.062 57 W CA -0.552 56.926 57.345 0.222 0.000 1.211 57 W CB 1.656 31.137 29.460 0.035 0.000 1.305 57 W HN 0.275 nan 8.180 nan 0.000 0.476 58 V N 4.938 125.242 119.914 0.649 0.000 2.581 58 V HA 0.422 4.541 4.120 -0.001 0.000 0.303 58 V C -0.814 175.467 176.094 0.312 0.000 1.041 58 V CA -1.176 61.387 62.300 0.438 0.000 0.907 58 V CB 1.689 33.726 31.823 0.358 0.000 0.994 58 V HN 0.298 nan 8.190 nan 0.000 0.442 59 L N 5.394 126.533 121.223 -0.140 0.000 2.280 59 L HA 0.525 4.864 4.340 -0.001 0.000 0.287 59 L C 0.079 176.779 176.870 -0.283 0.000 1.023 59 L CA -0.007 54.455 54.840 -0.630 0.000 0.819 59 L CB 0.762 42.056 42.059 -1.275 0.000 1.212 59 L HN 0.572 nan 8.230 nan 0.000 0.420 60 K N 3.401 123.687 120.400 -0.190 0.000 2.168 60 K HA 0.224 4.543 4.320 -0.001 0.000 0.258 60 K C 0.625 177.153 176.600 -0.120 0.000 1.010 60 K CA -0.578 55.656 56.287 -0.088 0.000 0.929 60 K CB 0.550 33.034 32.500 -0.027 0.000 0.998 60 K HN 0.514 nan 8.250 nan 0.000 0.479 61 N N 1.773 120.434 118.700 -0.064 0.000 2.443 61 N HA -0.147 4.592 4.740 -0.001 0.000 0.184 61 N C 0.860 176.330 175.510 -0.065 0.000 1.037 61 N CA 0.885 53.900 53.050 -0.058 0.000 0.896 61 N CB -0.306 38.169 38.487 -0.021 0.000 0.959 61 N HN 0.563 nan 8.380 nan 0.000 0.442 62 N N 0.126 118.792 118.700 -0.057 0.000 2.434 62 N HA 0.025 4.764 4.740 -0.001 0.000 0.196 62 N C 0.990 176.453 175.510 -0.079 0.000 1.183 62 N CA 0.739 53.759 53.050 -0.051 0.000 0.849 62 N CB -0.426 38.048 38.487 -0.021 0.000 0.992 62 N HN 0.159 nan 8.380 nan 0.000 0.460 63 G N -0.453 108.273 108.800 -0.123 0.000 2.168 63 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.263 63 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.263 63 G C -0.320 174.492 174.900 -0.145 0.000 0.977 63 G CA 0.438 45.442 45.100 -0.160 0.000 0.659 63 G HN 0.650 nan 8.290 nan 0.000 0.533 64 E N -0.654 119.480 120.200 -0.109 0.000 2.216 64 E HA 0.489 4.838 4.350 -0.001 0.000 0.279 64 E C -0.572 176.026 176.600 -0.004 0.000 0.997 64 E CA -1.206 55.187 56.400 -0.011 0.000 0.817 64 E CB 0.656 30.376 29.700 0.034 0.000 1.096 64 E HN 0.278 nan 8.360 nan 0.000 0.393 65 W N 3.088 124.455 121.300 0.111 0.000 2.335 65 W HA 0.228 4.887 4.660 -0.001 0.000 0.307 65 W C 0.050 176.706 176.519 0.230 0.000 1.117 65 W CA -0.469 57.000 57.345 0.207 0.000 1.228 65 W CB 1.251 30.860 29.460 0.248 0.000 1.240 65 W HN 0.375 nan 8.180 nan 0.000 0.468 66 Q N 6.596 126.659 119.800 0.439 0.000 2.368 66 Q HA 0.298 4.638 4.340 -0.001 0.000 0.263 66 Q C -2.282 173.638 176.000 -0.134 0.000 1.009 66 Q CA -2.146 53.730 55.803 0.121 0.000 0.818 66 Q CB 1.789 30.590 28.738 0.105 0.000 1.239 66 Q HN 0.118 nan 8.270 nan 0.000 0.464 67 P HA 0.232 nan 4.420 nan 0.000 0.278 67 P C -1.172 175.555 177.300 -0.955 0.000 1.238 67 P CA -0.146 62.317 63.100 -1.062 0.000 0.794 67 P CB 0.681 31.405 31.700 -1.627 0.000 0.955 68 F N 0.302 119.996 119.950 -0.427 0.000 2.539 68 F HA 0.227 4.753 4.527 -0.001 0.000 0.318 68 F C 0.553 176.229 175.800 -0.207 0.000 1.135 68 F CA -0.668 57.224 58.000 -0.180 0.000 0.915 68 F CB 1.671 40.709 39.000 0.065 0.000 1.176 68 F HN 0.217 nan 8.300 nan 0.000 0.440 69 D N 2.835 123.232 120.400 -0.006 0.000 2.317 69 D HA 0.238 4.877 4.640 -0.001 0.000 0.252 69 D C 0.159 176.450 176.300 -0.015 0.000 1.174 69 D CA 0.143 54.118 54.000 -0.042 0.000 0.866 69 D CB 1.706 42.478 40.800 -0.046 0.000 1.127 69 D HN 0.460 nan 8.370 nan 0.000 0.467 70 V N 2.320 122.182 119.914 -0.086 0.000 2.915 70 V HA 0.316 4.435 4.120 -0.001 0.000 0.364 70 V C 1.671 177.729 176.094 -0.060 0.000 1.354 70 V CA -0.586 61.629 62.300 -0.141 0.000 1.213 70 V CB 0.135 31.626 31.823 -0.554 0.000 1.268 70 V HN 0.489 nan 8.190 nan 0.000 0.557 71 R N 0.582 121.074 120.500 -0.014 0.000 2.115 71 R HA -0.047 4.293 4.340 -0.001 0.000 0.230 71 R C 0.966 177.284 176.300 0.031 0.000 1.111 71 R CA 1.792 57.904 56.100 0.019 0.000 0.976 71 R CB 0.186 30.493 30.300 0.012 0.000 0.870 71 R HN 0.565 nan 8.270 nan 0.000 0.445 72 D N 0.301 120.715 120.400 0.023 0.000 2.395 72 D HA 0.059 4.699 4.640 -0.001 0.000 0.226 72 D C -0.345 175.977 176.300 0.036 0.000 1.146 72 D CA 0.277 54.293 54.000 0.026 0.000 0.830 72 D CB 0.293 41.102 40.800 0.015 0.000 0.958 72 D HN 0.136 nan 8.370 nan 0.000 0.501 73 R N 0.720 121.258 120.500 0.063 0.000 2.393 73 R HA 0.265 4.604 4.340 -0.001 0.000 0.310 73 R C 1.115 177.471 176.300 0.093 0.000 0.968 73 R CA -0.475 55.679 56.100 0.090 0.000 0.867 73 R CB 2.129 32.531 30.300 0.170 0.000 1.124 73 R HN -0.144 nan 8.270 nan 0.000 0.450 74 K N 2.161 122.585 120.400 0.041 0.000 2.432 74 K HA -0.005 4.314 4.320 -0.001 0.000 0.196 74 K C 1.361 177.942 176.600 -0.032 0.000 1.038 74 K CA 0.876 57.170 56.287 0.011 0.000 0.986 74 K CB 0.207 32.701 32.500 -0.009 0.000 0.782 74 K HN 0.687 nan 8.250 nan 0.000 0.485 75 A N 0.262 123.044 122.820 -0.064 0.000 2.066 75 A HA -0.030 4.290 4.320 -0.001 0.000 0.218 75 A C 0.842 178.133 177.584 -0.489 0.000 1.157 75 A CA 0.709 52.587 52.037 -0.264 0.000 0.670 75 A CB -0.237 18.564 19.000 -0.333 0.000 0.804 75 A HN 0.289 nan 8.150 nan 0.000 0.453 76 F N 0.285 120.126 119.950 -0.181 0.000 2.916 76 F HA 0.324 4.851 4.527 -0.001 0.000 0.294 76 F C 0.991 176.742 175.800 -0.081 0.000 1.189 76 F CA -0.156 57.712 58.000 -0.220 0.000 1.369 76 F CB 0.189 39.019 39.000 -0.283 0.000 0.961 76 F HN 0.027 nan 8.300 nan 0.000 0.508 77 S N 0.218 115.924 115.700 0.010 0.000 2.585 77 S HA 0.359 4.828 4.470 -0.001 0.000 0.277 77 S C 1.508 176.129 174.600 0.035 0.000 1.241 77 S CA -0.613 57.609 58.200 0.037 0.000 1.041 77 S CB 0.828 64.035 63.200 0.010 0.000 0.987 77 S HN 0.404 nan 8.310 nan 0.000 0.512 78 L N 3.374 124.636 121.223 0.064 0.000 2.081 78 L HA -0.160 4.179 4.340 -0.001 0.000 0.212 78 L C 2.657 179.563 176.870 0.060 0.000 1.080 78 L CA 1.745 56.629 54.840 0.074 0.000 0.754 78 L CB -0.827 41.276 42.059 0.075 0.000 0.893 78 L HN 0.809 nan 8.230 nan 0.000 0.433 79 S N -0.873 114.853 115.700 0.043 0.000 2.406 79 S HA -0.077 4.392 4.470 -0.001 0.000 0.228 79 S C 2.048 176.681 174.600 0.056 0.000 1.020 79 S CA 0.329 58.556 58.200 0.045 0.000 0.965 79 S CB -0.221 62.993 63.200 0.023 0.000 0.798 79 S HN 0.345 nan 8.310 nan 0.000 0.488 80 R N 0.976 121.488 120.500 0.021 0.000 2.090 80 R HA 0.299 4.638 4.340 -0.001 0.000 0.228 80 R C 1.232 177.556 176.300 0.040 0.000 1.110 80 R CA 0.181 56.289 56.100 0.014 0.000 0.973 80 R CB -0.975 29.273 30.300 -0.086 0.000 0.869 80 R HN 0.421 nan 8.270 nan 0.000 0.440 84 F N 2.621 122.492 119.950 -0.132 0.000 2.120 84 F HA -0.059 4.467 4.527 -0.001 0.000 0.300 84 F C 2.308 178.061 175.800 -0.078 0.000 1.095 84 F CA 2.772 60.688 58.000 -0.140 0.000 1.249 84 F CB -0.835 38.125 39.000 -0.066 0.000 0.995 84 F HN 0.337 nan 8.300 nan 0.000 0.480 85 A N 0.525 123.257 122.820 -0.147 0.000 1.858 85 A HA -0.192 4.128 4.320 -0.001 0.000 0.216 85 A C 2.333 179.795 177.584 -0.204 0.000 1.190 85 A CA 1.813 53.740 52.037 -0.183 0.000 0.617 85 A CB -0.821 18.195 19.000 0.025 0.000 0.827 85 A HN 0.455 nan 8.150 nan 0.000 0.443 86 R N -1.181 119.240 120.500 -0.131 0.000 2.105 86 R HA -0.153 4.186 4.340 -0.001 0.000 0.239 86 R C 2.155 178.361 176.300 -0.156 0.000 1.135 86 R CA 1.550 57.588 56.100 -0.103 0.000 0.967 86 R CB -0.730 29.543 30.300 -0.044 0.000 0.861 86 R HN 0.614 nan 8.270 nan 0.000 0.442 87 C N -0.863 118.272 119.300 -0.276 0.000 2.435 87 C HA -0.082 4.377 4.460 -0.001 0.000 0.279 87 C C 2.781 177.643 174.990 -0.214 0.000 1.321 87 C CA 0.109 58.973 59.018 -0.257 0.000 1.752 87 C CB -0.714 26.815 27.740 -0.352 0.000 1.959 87 C HN 0.650 nan 8.230 nan 0.000 0.500 88 C N 0.325 119.426 119.300 -0.331 0.000 2.476 88 C HA 0.038 4.498 4.460 -0.001 0.000 0.278 88 C C 3.079 178.037 174.990 -0.054 0.000 1.274 88 C CA 1.202 60.077 59.018 -0.238 0.000 1.713 88 C CB -1.351 26.149 27.740 -0.400 0.000 2.039 88 C HN 0.688 nan 8.230 nan 0.000 0.484 89 A N -0.203 122.571 122.820 -0.075 0.000 1.858 89 A HA -0.196 4.123 4.320 -0.001 0.000 0.216 89 A C 2.328 179.912 177.584 0.000 0.000 1.190 89 A CA 2.296 54.318 52.037 -0.025 0.000 0.617 89 A CB -1.248 17.736 19.000 -0.026 0.000 0.827 89 A HN 0.521 nan 8.150 nan 0.000 0.443 90 S N -1.279 114.422 115.700 0.002 0.000 2.365 90 S HA -0.230 4.239 4.470 -0.001 0.000 0.225 90 S C 1.799 176.437 174.600 0.064 0.000 1.039 90 S CA 1.924 60.136 58.200 0.021 0.000 1.033 90 S CB -0.615 62.596 63.200 0.017 0.000 0.887 90 S HN 0.632 nan 8.310 nan 0.000 0.447 91 F N 2.102 122.010 119.950 -0.070 0.000 2.154 91 F HA -0.017 4.510 4.527 -0.001 0.000 0.301 91 F C 1.660 177.433 175.800 -0.044 0.000 1.087 91 F CA 1.447 59.413 58.000 -0.058 0.000 1.274 91 F CB -0.130 38.827 39.000 -0.073 0.000 1.009 91 F HN 0.122 nan 8.300 nan 0.000 0.485 92 K N 1.047 121.354 120.400 -0.156 0.000 2.493 92 K HA 0.100 4.420 4.320 -0.001 0.000 0.207 92 K C -0.033 176.488 176.600 -0.131 0.000 1.033 92 K CA -0.032 56.108 56.287 -0.244 0.000 1.161 92 K CB -0.290 32.131 32.500 -0.132 0.000 0.873 92 K HN 0.326 nan 8.250 nan 0.000 0.491 93 K N 1.117 121.461 120.400 -0.094 0.000 3.148 93 K HA -0.234 4.086 4.320 -0.001 0.000 0.267 93 K C -0.314 176.266 176.600 -0.032 0.000 0.996 93 K CA 0.961 57.216 56.287 -0.053 0.000 0.737 93 K CB -1.026 31.437 32.500 -0.062 0.000 1.308 93 K HN 0.225 nan 8.250 nan 0.000 0.470 94 K N -0.355 120.032 120.400 -0.021 0.000 2.279 94 K HA 0.549 4.868 4.320 -0.001 0.000 0.238 94 K C -0.080 176.519 176.600 -0.002 0.000 1.084 94 K CA -0.814 55.467 56.287 -0.009 0.000 0.885 94 K CB 1.980 34.476 32.500 -0.007 0.000 1.319 94 K HN 0.062 nan 8.250 nan 0.000 0.494 95 T N 0.112 114.670 114.554 0.006 0.000 2.906 95 T HA 0.618 4.967 4.350 -0.001 0.000 0.295 95 T C -1.575 173.138 174.700 0.021 0.000 1.061 95 T CA -0.742 61.366 62.100 0.014 0.000 1.000 95 T CB 0.880 69.760 68.868 0.020 0.000 1.103 95 T HN 0.507 nan 8.240 nan 0.000 0.486 96 I N 3.803 124.388 120.570 0.026 0.000 2.534 96 I HA 0.555 4.724 4.170 -0.001 0.000 0.288 96 I C -1.744 174.406 176.117 0.056 0.000 1.077 96 I CA -0.453 60.868 61.300 0.035 0.000 1.051 96 I CB 1.604 39.616 38.000 0.020 0.000 1.234 96 I HN 0.950 nan 8.210 nan 0.000 0.425 97 D N 3.366 123.810 120.400 0.074 0.000 2.759 97 D HA 0.249 4.888 4.640 -0.001 0.000 0.321 97 D C -1.031 175.317 176.300 0.080 0.000 1.267 97 D CA -0.676 53.392 54.000 0.112 0.000 0.933 97 D CB 0.681 41.588 40.800 0.178 0.000 1.431 97 D HN 0.396 nan 8.370 nan 0.000 0.504 98 N N -1.113 117.621 118.700 0.058 0.000 2.346 98 N HA 0.242 4.981 4.740 -0.001 0.000 0.225 98 N C -0.663 174.522 175.510 -0.542 0.000 1.144 98 N CA 0.016 52.937 53.050 -0.214 0.000 0.837 98 N CB 0.154 38.455 38.487 -0.310 0.000 1.069 98 N HN 0.259 nan 8.380 nan 0.000 0.487 99 Y N -0.144 120.167 120.300 0.018 0.000 2.811 99 Y HA 0.278 4.828 4.550 -0.001 0.000 0.117 99 Y C 1.398 177.307 175.900 0.014 0.000 0.894 99 Y CA -0.568 57.541 58.100 0.015 0.000 1.862 99 Y CB 0.195 38.663 38.460 0.014 0.000 1.207 99 Y HN -0.116 nan 8.280 nan 0.000 0.259 100 E N 0.890 121.215 120.200 0.208 0.000 2.502 100 E HA 0.080 4.429 4.350 -0.001 0.000 0.194 100 E C -0.539 176.107 176.600 0.076 0.000 1.062 100 E CA 0.484 56.950 56.400 0.109 0.000 0.867 100 E CB -0.136 29.616 29.700 0.086 0.000 0.888 100 E HN 0.429 nan 8.360 nan 0.000 0.510 101 N N 0.850 119.598 118.700 0.081 0.000 2.646 101 N HA 0.092 4.831 4.740 -0.001 0.000 0.296 101 N C -2.193 173.344 175.510 0.045 0.000 1.886 101 N CA -0.729 52.354 53.050 0.056 0.000 0.855 101 N CB 1.406 39.925 38.487 0.054 0.000 1.336 101 N HN 0.056 nan 8.380 nan 0.000 0.496 102 P HA 0.115 nan 4.420 nan 0.000 0.236 102 P C 0.294 177.611 177.300 0.028 0.000 1.177 102 P CA 0.476 63.588 63.100 0.020 0.000 0.773 102 P CB 0.952 32.650 31.700 -0.003 0.000 0.878 103 I N 0.827 121.415 120.570 0.029 0.000 2.378 103 I HA 0.372 4.542 4.170 -0.001 0.000 0.291 103 I C -0.322 175.815 176.117 0.033 0.000 0.992 103 I CA -1.142 60.177 61.300 0.032 0.000 1.154 103 I CB 2.062 40.079 38.000 0.028 0.000 1.315 103 I HN -0.198 nan 8.210 nan 0.000 0.448 104 L N 5.375 126.620 121.223 0.037 0.000 2.431 104 L HA 0.588 4.928 4.340 -0.001 0.000 0.266 104 L C -1.007 175.884 176.870 0.035 0.000 0.978 104 L CA 0.164 55.023 54.840 0.031 0.000 0.822 104 L CB 2.301 44.374 42.059 0.022 0.000 1.310 104 L HN 0.470 nan 8.230 nan 0.000 0.409 105 S N 2.630 118.350 115.700 0.032 0.000 2.478 105 S HA 0.877 5.346 4.470 -0.001 0.000 0.312 105 S C -0.673 173.946 174.600 0.031 0.000 1.094 105 S CA -0.424 57.798 58.200 0.037 0.000 1.081 105 S CB 1.580 64.805 63.200 0.041 0.000 1.007 105 S HN 0.814 nan 8.310 nan 0.000 0.475 106 S N 2.407 118.129 115.700 0.038 0.000 2.873 106 S HA 0.650 5.120 4.470 -0.001 0.000 0.303 106 S C -1.873 172.768 174.600 0.068 0.000 1.222 106 S CA -0.758 57.470 58.200 0.048 0.000 0.923 106 S CB 0.794 64.020 63.200 0.042 0.000 1.286 106 S HN 0.734 nan 8.310 nan 0.000 0.571 107 N N -0.063 118.710 118.700 0.122 0.000 2.494 107 N HA 0.576 5.315 4.740 -0.001 0.000 0.270 107 N C -1.237 174.343 175.510 0.117 0.000 1.285 107 N CA -0.743 52.381 53.050 0.123 0.000 0.812 107 N CB 1.026 39.602 38.487 0.148 0.000 1.557 107 N HN 0.418 nan 8.380 nan 0.000 0.487 108 L N 0.404 121.654 121.223 0.045 0.000 2.543 108 L HA 0.424 4.764 4.340 -0.001 0.000 0.231 108 L C 1.629 178.410 176.870 -0.150 0.000 1.194 108 L CA -0.434 54.384 54.840 -0.037 0.000 0.823 108 L CB 0.203 42.274 42.059 0.021 0.000 1.374 108 L HN 0.781 nan 8.230 nan 0.000 0.507 109 A N 0.084 122.751 122.820 -0.256 0.000 1.933 109 A HA -0.146 4.173 4.320 -0.001 0.000 0.218 109 A C 1.499 179.016 177.584 -0.112 0.000 1.175 109 A CA 1.558 53.414 52.037 -0.303 0.000 0.628 109 A CB -0.487 18.358 19.000 -0.259 0.000 0.814 109 A HN 0.802 nan 8.150 nan 0.000 0.444 110 N N -1.088 117.570 118.700 -0.070 0.000 2.314 110 N HA 0.224 4.963 4.740 -0.001 0.000 0.200 110 N C 1.103 176.590 175.510 -0.038 0.000 1.135 110 N CA 1.045 54.067 53.050 -0.047 0.000 0.835 110 N CB 0.728 39.190 38.487 -0.042 0.000 0.989 110 N HN 0.645 nan 8.380 nan 0.000 0.478 111 G N 0.832 109.624 108.800 -0.014 0.000 2.284 111 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.216 111 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.216 111 G C -0.089 174.808 174.900 -0.006 0.000 1.009 111 G CA -0.204 44.885 45.100 -0.019 0.000 0.625 111 G HN 0.426 nan 8.290 nan 0.000 0.501 112 E N 2.318 122.516 120.200 -0.004 0.000 2.502 112 E HA 0.148 4.497 4.350 -0.001 0.000 0.261 112 E C 0.275 176.886 176.600 0.018 0.000 0.974 112 E CA 0.161 56.563 56.400 0.003 0.000 0.936 112 E CB 0.600 30.299 29.700 -0.002 0.000 0.926 112 E HN 0.623 nan 8.360 nan 0.000 0.459 113 R N 1.411 121.923 120.500 0.020 0.000 2.490 113 R HA 0.379 4.718 4.340 -0.001 0.000 0.280 113 R C -0.317 176.006 176.300 0.038 0.000 1.077 113 R CA -0.415 55.705 56.100 0.032 0.000 1.065 113 R CB 0.946 31.267 30.300 0.034 0.000 1.003 113 R HN 0.341 nan 8.270 nan 0.000 0.470 114 V N 2.230 122.174 119.914 0.050 0.000 2.735 114 V HA 0.257 4.376 4.120 -0.001 0.000 0.310 114 V C -0.804 175.330 176.094 0.067 0.000 1.061 114 V CA -0.853 61.485 62.300 0.063 0.000 0.913 114 V CB 1.997 33.873 31.823 0.088 0.000 1.005 114 V HN 0.620 nan 8.190 nan 0.000 0.428 115 Q N 3.257 123.105 119.800 0.081 0.000 2.290 115 Q HA 0.682 5.021 4.340 -0.001 0.000 0.269 115 Q C -1.620 174.442 176.000 0.103 0.000 1.016 115 Q CA -0.068 55.781 55.803 0.078 0.000 0.754 115 Q CB 1.614 30.393 28.738 0.068 0.000 1.247 115 Q HN 0.721 nan 8.270 nan 0.000 0.451 116 I N 3.698 124.325 120.570 0.097 0.000 2.433 116 I HA 0.628 4.797 4.170 -0.001 0.000 0.292 116 I C -0.765 175.404 176.117 0.088 0.000 1.001 116 I CA -1.236 60.136 61.300 0.120 0.000 1.119 116 I CB 2.026 40.102 38.000 0.126 0.000 1.289 116 I HN 0.300 nan 8.210 nan 0.000 0.438 117 V N 6.602 126.571 119.914 0.092 0.000 2.656 117 V HA 0.560 4.679 4.120 -0.001 0.000 0.307 117 V C -0.090 176.044 176.094 0.066 0.000 1.051 117 V CA -0.562 61.775 62.300 0.063 0.000 0.893 117 V CB 2.084 33.933 31.823 0.044 0.000 0.999 117 V HN 0.524 nan 8.190 nan 0.000 0.426 118 L N 1.299 122.549 121.223 0.044 0.000 2.235 118 L HA 0.627 4.967 4.340 -0.001 0.000 0.260 118 L C 0.424 177.298 176.870 0.006 0.000 1.025 118 L CA -0.741 54.121 54.840 0.037 0.000 0.836 118 L CB 1.996 44.075 42.059 0.034 0.000 1.395 118 L HN 0.642 nan 8.230 nan 0.000 0.443 119 S N 1.148 116.845 115.700 -0.005 0.000 2.564 119 S HA 0.194 4.664 4.470 -0.001 0.000 0.278 119 S C -1.540 173.014 174.600 -0.077 0.000 1.333 119 S CA -1.085 57.096 58.200 -0.033 0.000 1.048 119 S CB 0.757 63.940 63.200 -0.028 0.000 0.900 119 S HN 0.455 nan 8.310 nan 0.000 0.505 120 P HA 0.025 nan 4.420 nan 0.000 0.245 120 P C 1.183 178.460 177.300 -0.038 0.000 1.212 120 P CA 0.354 63.415 63.100 -0.065 0.000 0.774 120 P CB 0.052 31.704 31.700 -0.081 0.000 0.999 121 V N 0.477 120.374 119.914 -0.028 0.000 2.453 121 V HA -0.083 4.036 4.120 -0.001 0.000 0.247 121 V C 1.800 177.886 176.094 -0.013 0.000 1.048 121 V CA 2.013 64.303 62.300 -0.016 0.000 1.049 121 V CB -1.568 30.251 31.823 -0.007 0.000 0.672 121 V HN 0.320 nan 8.190 nan 0.000 0.457 122 T N -2.578 111.971 114.554 -0.009 0.000 2.788 122 T HA 0.242 4.591 4.350 -0.001 0.000 0.287 122 T C 1.186 175.877 174.700 -0.016 0.000 1.007 122 T CA 0.257 62.351 62.100 -0.009 0.000 1.005 122 T CB 1.617 70.488 68.868 0.005 0.000 1.012 122 T HN -0.079 nan 8.240 nan 0.000 0.530 123 V N 1.247 121.149 119.914 -0.020 0.000 2.380 123 V HA -0.067 4.053 4.120 -0.001 0.000 0.251 123 V C 0.765 176.850 176.094 -0.016 0.000 1.063 123 V CA 2.615 64.902 62.300 -0.022 0.000 1.055 123 V CB -1.368 30.439 31.823 -0.027 0.000 0.657 123 V HN 1.192 nan 8.190 nan 0.000 0.455 124 N N -2.998 115.696 118.700 -0.010 0.000 3.308 124 N HA 0.160 4.899 4.740 -0.001 0.000 0.276 124 N C 0.223 175.735 175.510 0.003 0.000 1.533 124 N CA 0.058 53.104 53.050 -0.006 0.000 0.878 124 N CB 0.352 38.837 38.487 -0.003 0.000 1.566 124 N HN -0.147 nan 8.380 nan 0.000 0.546 125 D N -0.723 119.679 120.400 0.004 0.000 2.170 125 D HA -0.204 4.435 4.640 -0.001 0.000 0.193 125 D C 0.281 176.598 176.300 0.029 0.000 1.004 125 D CA 1.883 55.890 54.000 0.011 0.000 0.860 125 D CB 0.146 40.953 40.800 0.011 0.000 0.931 125 D HN 0.676 nan 8.370 nan 0.000 0.448 126 E N -1.278 118.943 120.200 0.036 0.000 2.451 126 E HA 0.136 4.485 4.350 -0.001 0.000 0.194 126 E C -0.416 176.228 176.600 0.074 0.000 1.027 126 E CA 0.004 56.438 56.400 0.057 0.000 0.914 126 E CB 0.841 30.573 29.700 0.053 0.000 1.054 126 E HN 0.042 nan 8.360 nan 0.000 0.461 127 T N 1.746 116.335 114.554 0.059 0.000 2.788 127 T HA 0.450 4.799 4.350 -0.001 0.000 0.296 127 T C -0.168 174.584 174.700 0.087 0.000 1.009 127 T CA -0.379 61.757 62.100 0.059 0.000 0.949 127 T CB 0.912 69.788 68.868 0.014 0.000 0.946 127 T HN 0.028 nan 8.240 nan 0.000 0.453 128 I N 2.427 123.091 120.570 0.157 0.000 2.406 128 I HA 0.432 4.601 4.170 -0.001 0.000 0.290 128 I C 0.236 176.494 176.117 0.235 0.000 0.999 128 I CA -0.668 60.752 61.300 0.199 0.000 1.124 128 I CB 1.885 40.036 38.000 0.252 0.000 1.289 128 I HN 0.484 nan 8.210 nan 0.000 0.441 129 S N 7.492 123.298 115.700 0.176 0.000 2.437 129 S HA 0.740 5.209 4.470 -0.001 0.000 0.305 129 S C -0.750 173.987 174.600 0.228 0.000 1.109 129 S CA -0.427 57.871 58.200 0.163 0.000 1.099 129 S CB 0.473 63.714 63.200 0.068 0.000 1.004 129 S HN 0.444 nan 8.310 nan 0.000 0.475 130 I N 3.725 124.473 120.570 0.296 0.000 2.619 130 I HA 0.433 4.602 4.170 -0.001 0.000 0.292 130 I C -0.859 175.380 176.117 0.204 0.000 1.100 130 I CA -0.634 60.842 61.300 0.292 0.000 1.043 130 I CB 2.598 40.861 38.000 0.438 0.000 1.239 130 I HN 0.690 nan 8.210 nan 0.000 0.420 131 S N 6.240 122.017 115.700 0.128 0.000 2.677 131 S HA 0.684 5.153 4.470 -0.001 0.000 0.283 131 S C -0.861 173.761 174.600 0.037 0.000 1.159 131 S CA -0.698 57.553 58.200 0.084 0.000 1.001 131 S CB 1.326 64.588 63.200 0.103 0.000 1.032 131 S HN 0.434 nan 8.310 nan 0.000 0.487 132 I N 2.418 122.973 120.570 -0.026 0.000 2.377 132 I HA 0.553 4.722 4.170 -0.001 0.000 0.293 132 I C 0.099 176.214 176.117 -0.005 0.000 0.987 132 I CA -0.840 60.433 61.300 -0.046 0.000 1.185 132 I CB 1.699 39.594 38.000 -0.174 0.000 1.341 132 I HN 0.559 nan 8.210 nan 0.000 0.455 133 R N 5.667 126.175 120.500 0.012 0.000 2.294 133 R HA 0.537 4.876 4.340 -0.001 0.000 0.319 133 R C -1.308 174.998 176.300 0.009 0.000 0.984 133 R CA -0.391 55.721 56.100 0.021 0.000 0.861 133 R CB 0.737 31.059 30.300 0.037 0.000 1.104 133 R HN 0.459 nan 8.270 nan 0.000 0.451 134 I N 7.919 128.493 120.570 0.006 0.000 2.312 134 I HA 0.283 4.452 4.170 -0.001 0.000 0.291 134 I C -1.691 174.432 176.117 0.010 0.000 1.031 134 I CA -2.377 58.925 61.300 0.004 0.000 1.293 134 I CB 0.993 38.995 38.000 0.004 0.000 1.403 134 I HN 0.651 nan 8.210 nan 0.000 0.484 135 P HA -0.006 nan 4.420 nan 0.000 0.269 135 P C -0.210 177.098 177.300 0.014 0.000 1.217 135 P CA -0.378 62.729 63.100 0.012 0.000 0.783 135 P CB 0.576 32.279 31.700 0.006 0.000 0.898 136 S N 0.741 116.454 115.700 0.021 0.000 2.443 136 S HA 0.069 4.538 4.470 -0.001 0.000 0.284 136 S C 0.970 175.571 174.600 0.002 0.000 1.206 136 S CA -0.455 57.760 58.200 0.026 0.000 1.074 136 S CB -0.604 62.619 63.200 0.040 0.000 0.963 136 S HN 0.471 nan 8.310 nan 0.000 0.501 137 K N 2.642 123.034 120.400 -0.013 0.000 2.413 137 K HA 0.229 4.548 4.320 -0.001 0.000 0.204 137 K C -0.289 176.260 176.600 -0.086 0.000 1.041 137 K CA -0.474 55.789 56.287 -0.039 0.000 1.082 137 K CB 0.463 32.944 32.500 -0.032 0.000 0.871 137 K HN 0.443 nan 8.250 nan 0.000 0.535 138 T N 1.203 115.685 114.554 -0.120 0.000 2.863 138 T HA 0.296 4.646 4.350 -0.001 0.000 0.285 138 T C -0.886 173.624 174.700 -0.317 0.000 1.009 138 T CA -0.480 61.454 62.100 -0.276 0.000 0.989 138 T CB 2.071 70.680 68.868 -0.431 0.000 1.004 138 T HN -0.049 nan 8.240 nan 0.000 0.455 139 T N 3.119 117.448 114.554 -0.376 0.000 2.788 139 T HA 0.457 4.806 4.350 -0.001 0.000 0.296 139 T C -1.016 173.475 174.700 -0.348 0.000 1.009 139 T CA -0.428 61.523 62.100 -0.249 0.000 0.949 139 T CB 0.018 68.795 68.868 -0.152 0.000 0.946 139 T HN 0.393 nan 8.240 nan 0.000 0.453 140 Y N 4.417 124.719 120.300 0.004 0.000 2.320 140 Y HA 0.394 4.943 4.550 -0.001 0.000 0.334 140 Y C -1.799 174.208 175.900 0.178 0.000 1.055 140 Y CA -2.617 55.461 58.100 -0.037 0.000 1.143 140 Y CB 0.910 39.277 38.460 -0.155 0.000 1.193 140 Y HN 0.416 nan 8.280 nan 0.000 0.477 141 P HA -0.053 nan 4.420 nan 0.000 0.272 141 P C 0.557 178.129 177.300 0.454 0.000 1.223 141 P CA 0.118 63.394 63.100 0.293 0.000 0.784 141 P CB 1.046 32.881 31.700 0.224 0.000 0.923 142 H N 2.572 121.808 119.070 0.278 0.000 2.353 142 H HA -0.164 4.391 4.556 -0.001 0.000 0.298 142 H C 1.753 177.355 175.328 0.457 0.000 1.103 142 H CA 2.787 59.042 56.048 0.346 0.000 1.293 142 H CB -0.289 29.659 29.762 0.310 0.000 1.372 142 H HN 0.499 nan 8.280 nan 0.000 0.501 143 S N 0.106 116.056 115.700 0.417 0.000 2.392 143 S HA -0.244 4.226 4.470 -0.001 0.000 0.232 143 S C 2.176 176.940 174.600 0.274 0.000 1.041 143 S CA 1.535 59.928 58.200 0.322 0.000 1.026 143 S CB -1.311 62.054 63.200 0.276 0.000 0.845 143 S HN 0.470 nan 8.310 nan 0.000 0.465 144 F N 1.636 121.691 119.950 0.176 0.000 2.134 144 F HA 0.044 4.570 4.527 -0.001 0.000 0.299 144 F C 1.788 177.588 175.800 -0.000 0.000 1.097 144 F CA 1.085 59.134 58.000 0.081 0.000 1.264 144 F CB -0.518 38.528 39.000 0.077 0.000 1.001 144 F HN 0.164 nan 8.300 nan 0.000 0.479 145 F N 1.049 121.007 119.950 0.014 0.000 2.134 145 F HA -0.171 4.355 4.527 -0.001 0.000 0.299 145 F C 2.456 178.214 175.800 -0.069 0.000 1.097 145 F CA 1.933 59.855 58.000 -0.131 0.000 1.264 145 F CB -0.936 37.894 39.000 -0.283 0.000 1.001 145 F HN 0.013 nan 8.300 nan 0.000 0.479 146 E N 0.008 120.310 120.200 0.170 0.000 2.058 146 E HA -0.239 4.110 4.350 -0.001 0.000 0.194 146 E C 2.099 178.747 176.600 0.080 0.000 0.997 146 E CA 1.633 58.165 56.400 0.221 0.000 0.801 146 E CB -0.267 29.564 29.700 0.218 0.000 0.746 146 E HN 0.513 nan 8.360 nan 0.000 0.450 147 E N 0.418 120.602 120.200 -0.027 0.000 2.110 147 E HA -0.175 4.174 4.350 -0.001 0.000 0.193 147 E C 1.914 178.393 176.600 -0.201 0.000 0.988 147 E CA 0.670 57.007 56.400 -0.106 0.000 0.804 147 E CB 0.069 29.689 29.700 -0.134 0.000 0.745 147 E HN 0.174 nan 8.360 nan 0.000 0.458 148 Q N -0.450 119.136 119.800 -0.356 0.000 2.482 148 Q HA 0.019 4.358 4.340 -0.001 0.000 0.209 148 Q C 0.845 176.761 176.000 -0.140 0.000 0.961 148 Q CA 0.797 56.390 55.803 -0.351 0.000 0.945 148 Q CB 0.679 29.074 28.738 -0.573 0.000 1.012 148 Q HN 0.406 nan 8.270 nan 0.000 0.515 149 G N 1.342 110.115 108.800 -0.044 0.000 2.256 149 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.272 149 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.272 149 G C 0.256 175.178 174.900 0.035 0.000 1.076 149 G CA 0.306 45.418 45.100 0.020 0.000 0.882 149 G HN 0.430 nan 8.290 nan 0.000 0.497 150 F N -0.029 119.871 119.950 -0.083 0.000 2.216 150 F HA 0.039 4.565 4.527 -0.001 0.000 0.300 150 F C 2.028 177.648 175.800 -0.300 0.000 1.085 150 F CA 1.892 59.763 58.000 -0.216 0.000 1.326 150 F CB 0.034 38.878 39.000 -0.261 0.000 1.027 150 F HN 0.350 nan 8.300 nan 0.000 0.497 151 Y N -0.941 119.341 120.300 -0.029 0.000 2.458 151 Y HA 0.159 4.708 4.550 -0.001 0.000 0.256 151 Y C 1.702 177.543 175.900 -0.098 0.000 1.159 151 Y CA -0.231 57.802 58.100 -0.112 0.000 1.261 151 Y CB -0.830 37.626 38.460 -0.007 0.000 1.119 151 Y HN -0.037 nan 8.280 nan 0.000 0.524 152 N N 0.624 119.348 118.700 0.039 0.000 2.289 152 N HA -0.105 4.634 4.740 -0.001 0.000 0.184 152 N C 1.246 176.743 175.510 -0.021 0.000 1.016 152 N CA 1.118 54.174 53.050 0.010 0.000 0.872 152 N CB -0.187 38.297 38.487 -0.005 0.000 0.973 152 N HN 0.416 nan 8.380 nan 0.000 0.433 153 L N 0.493 121.683 121.223 -0.056 0.000 2.645 153 L HA 0.156 4.496 4.340 -0.001 0.000 0.235 153 L C 0.300 177.153 176.870 -0.030 0.000 1.150 153 L CA 0.110 54.917 54.840 -0.055 0.000 0.911 153 L CB -0.343 41.664 42.059 -0.087 0.000 1.077 153 L HN -0.007 nan 8.230 nan 0.000 0.438 154 L N -0.132 121.086 121.223 -0.008 0.000 2.344 154 L HA 0.219 4.558 4.340 -0.001 0.000 0.272 154 L C 0.855 177.728 176.870 0.005 0.000 1.035 154 L CA -0.661 54.186 54.840 0.012 0.000 0.807 154 L CB 1.522 43.602 42.059 0.034 0.000 1.237 154 L HN 0.044 nan 8.230 nan 0.000 0.442 155 D N -0.379 120.026 120.400 0.009 0.000 2.213 155 D HA -0.119 4.521 4.640 -0.001 0.000 0.205 155 D C 0.523 176.817 176.300 -0.010 0.000 0.961 155 D CA 0.617 54.618 54.000 0.002 0.000 0.853 155 D CB -0.232 40.574 40.800 0.009 0.000 0.967 155 D HN 0.634 nan 8.370 nan 0.000 0.496 156 N N 0.125 118.815 118.700 -0.017 0.000 3.040 156 N HA 0.143 4.882 4.740 -0.001 0.000 0.305 156 N C 0.873 176.327 175.510 -0.094 0.000 1.611 156 N CA -0.568 52.455 53.050 -0.046 0.000 1.049 156 N CB 1.228 39.693 38.487 -0.037 0.000 1.342 156 N HN -0.033 nan 8.380 nan 0.000 0.497 157 K N 1.747 122.101 120.400 -0.075 0.000 2.009 157 K HA -0.194 4.125 4.320 -0.001 0.000 0.210 157 K C 1.321 177.805 176.600 -0.193 0.000 1.049 157 K CA 1.494 57.721 56.287 -0.101 0.000 0.929 157 K CB 0.071 32.549 32.500 -0.036 0.000 0.714 157 K HN 0.353 nan 8.250 nan 0.000 0.440 158 E N 0.046 120.160 120.200 -0.143 0.000 2.338 158 E HA -0.185 4.164 4.350 -0.001 0.000 0.197 158 E C 2.044 178.534 176.600 -0.184 0.000 1.007 158 E CA 0.683 56.988 56.400 -0.157 0.000 0.849 158 E CB 0.169 29.809 29.700 -0.099 0.000 0.774 158 E HN 0.440 nan 8.360 nan 0.000 0.506 159 Q N 0.093 119.786 119.800 -0.180 0.000 2.163 159 Q HA -0.049 4.291 4.340 -0.001 0.000 0.198 159 Q C 2.061 177.888 176.000 -0.288 0.000 0.954 159 Q CA 0.896 56.596 55.803 -0.171 0.000 0.851 159 Q CB 0.054 28.727 28.738 -0.107 0.000 0.928 159 Q HN 0.213 nan 8.270 nan 0.000 0.459 160 A N 1.148 123.693 122.820 -0.458 0.000 1.873 160 A HA -0.133 4.186 4.320 -0.001 0.000 0.215 160 A C 1.954 179.077 177.584 -0.769 0.000 1.186 160 A CA 1.183 52.646 52.037 -0.956 0.000 0.616 160 A CB -0.686 17.752 19.000 -0.937 0.000 0.823 160 A HN 0.456 nan 8.150 nan 0.000 0.442 161 I N -0.010 120.160 120.570 -0.667 0.000 2.454 161 I HA -0.194 3.976 4.170 -0.001 0.000 0.254 161 I C 2.207 178.107 176.117 -0.361 0.000 1.156 161 I CA 1.307 62.263 61.300 -0.574 0.000 1.433 161 I CB -0.141 37.551 38.000 -0.514 0.000 1.082 161 I HN 0.211 nan 8.210 nan 0.000 0.432 162 S N 0.243 115.770 115.700 -0.289 0.000 2.458 162 S HA 0.145 4.614 4.470 -0.001 0.000 0.223 162 S C 2.166 176.676 174.600 -0.150 0.000 1.019 162 S CA 0.740 58.812 58.200 -0.213 0.000 0.937 162 S CB 0.177 63.282 63.200 -0.159 0.000 0.788 162 S HN 0.488 nan 8.310 nan 0.000 0.511 163 A N 1.398 124.154 122.820 -0.107 0.000 1.897 163 A HA 0.040 4.360 4.320 -0.001 0.000 0.215 163 A C 2.017 179.672 177.584 0.118 0.000 1.181 163 A CA 0.913 52.978 52.037 0.047 0.000 0.620 163 A CB -0.578 18.545 19.000 0.205 0.000 0.821 163 A HN 0.403 nan 8.150 nan 0.000 0.443 164 I N 0.060 120.722 120.570 0.155 0.000 2.113 164 I HA -0.227 3.942 4.170 -0.001 0.000 0.238 164 I C 2.269 178.360 176.117 -0.042 0.000 1.070 164 I CA 1.872 63.295 61.300 0.205 0.000 1.332 164 I CB -0.314 37.883 38.000 0.328 0.000 1.044 164 I HN 0.254 nan 8.210 nan 0.000 0.402 165 K N 0.066 120.273 120.400 -0.321 0.000 2.009 165 K HA -0.203 4.116 4.320 -0.001 0.000 0.210 165 K C 1.793 178.220 176.600 -0.289 0.000 1.049 165 K CA 2.000 57.897 56.287 -0.650 0.000 0.929 165 K CB -0.357 31.571 32.500 -0.953 0.000 0.714 165 K HN 0.360 nan 8.250 nan 0.000 0.440 166 D N -0.367 119.924 120.400 -0.182 0.000 2.162 166 D HA -0.049 4.591 4.640 -0.001 0.000 0.203 166 D C 1.917 178.203 176.300 -0.023 0.000 0.967 166 D CA 1.017 54.965 54.000 -0.086 0.000 0.840 166 D CB -0.420 40.335 40.800 -0.075 0.000 0.972 166 D HN 0.318 nan 8.370 nan 0.000 0.482 167 G N 0.860 109.661 108.800 0.003 0.000 2.421 167 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.216 167 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.216 167 G C 1.700 176.630 174.900 0.050 0.000 1.171 167 G CA 0.255 45.380 45.100 0.040 0.000 0.775 167 G HN 0.263 nan 8.290 nan 0.000 0.543 168 I N 1.338 121.946 120.570 0.064 0.000 2.493 168 I HA -0.104 4.065 4.170 -0.001 0.000 0.254 168 I C 3.175 179.341 176.117 0.082 0.000 1.160 168 I CA 0.650 61.999 61.300 0.083 0.000 1.445 168 I CB -0.045 38.024 38.000 0.116 0.000 1.086 168 I HN 0.257 nan 8.210 nan 0.000 0.433 169 A N 0.941 123.805 122.820 0.074 0.000 1.930 169 A HA -0.148 4.171 4.320 -0.001 0.000 0.217 169 A C 2.085 179.697 177.584 0.047 0.000 1.175 169 A CA 1.260 53.339 52.037 0.070 0.000 0.627 169 A CB -0.390 18.639 19.000 0.048 0.000 0.815 169 A HN 0.303 nan 8.150 nan 0.000 0.443 170 I N -1.006 119.584 120.570 0.034 0.000 3.059 170 I HA 0.079 4.248 4.170 -0.001 0.000 0.270 170 I C 1.489 177.621 176.117 0.025 0.000 1.238 170 I CA 1.266 62.581 61.300 0.023 0.000 1.478 170 I CB -1.537 36.473 38.000 0.016 0.000 1.097 170 I HN 0.520 nan 8.210 nan 0.000 0.455 171 G N 2.437 111.259 108.800 0.037 0.000 2.600 171 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.251 171 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.251 171 G C -0.005 174.919 174.900 0.041 0.000 1.142 171 G CA -0.423 44.699 45.100 0.037 0.000 0.994 171 G HN 0.350 nan 8.290 nan 0.000 0.511 172 K N 0.182 120.614 120.400 0.053 0.000 2.118 172 K HA 0.382 4.701 4.320 -0.001 0.000 0.254 172 K C 0.007 176.655 176.600 0.081 0.000 0.961 172 K CA -1.054 55.268 56.287 0.059 0.000 0.876 172 K CB 0.926 33.459 32.500 0.056 0.000 1.077 172 K HN 0.168 nan 8.250 nan 0.000 0.440 173 N N 1.944 120.701 118.700 0.095 0.000 2.402 173 N HA 0.070 4.810 4.740 -0.001 0.000 0.259 173 N C -0.698 174.897 175.510 0.141 0.000 1.167 173 N CA 0.061 53.191 53.050 0.132 0.000 0.949 173 N CB 0.555 39.126 38.487 0.141 0.000 1.212 173 N HN 0.186 nan 8.380 nan 0.000 0.493 174 V N 3.514 123.504 119.914 0.126 0.000 2.532 174 V HA 0.497 4.617 4.120 -0.001 0.000 0.295 174 V C 0.607 176.763 176.094 0.104 0.000 1.041 174 V CA -0.686 61.675 62.300 0.103 0.000 0.926 174 V CB 1.869 33.746 31.823 0.090 0.000 0.992 174 V HN 0.418 nan 8.190 nan 0.000 0.457 175 I N 3.721 124.336 120.570 0.074 0.000 2.498 175 I HA 0.469 4.638 4.170 -0.001 0.000 0.290 175 I C -0.941 175.195 176.117 0.031 0.000 1.032 175 I CA -0.767 60.556 61.300 0.038 0.000 1.073 175 I CB 2.312 40.313 38.000 0.003 0.000 1.251 175 I HN 0.276 nan 8.210 nan 0.000 0.426 176 V N 5.471 125.406 119.914 0.035 0.000 2.417 176 V HA 0.457 4.576 4.120 -0.001 0.000 0.291 176 V C -0.006 176.083 176.094 -0.009 0.000 1.024 176 V CA -0.497 61.841 62.300 0.063 0.000 0.861 176 V CB 1.342 33.257 31.823 0.154 0.000 0.985 176 V HN 0.972 nan 8.190 nan 0.000 0.436 177 C N 2.257 121.539 119.300 -0.030 0.000 3.044 177 C HA 1.118 5.578 4.460 -0.001 0.000 0.315 177 C C 0.311 175.203 174.990 -0.162 0.000 1.320 177 C CA -0.110 58.874 59.018 -0.056 0.000 1.582 177 C CB 1.176 28.910 27.740 -0.009 0.000 2.039 177 C HN 1.578 nan 8.230 nan 0.000 0.466 178 G N -0.397 108.333 108.800 -0.118 0.000 2.359 178 G HA2 0.550 4.509 3.960 -0.001 0.000 0.293 178 G HA3 0.550 4.509 3.960 -0.001 0.000 0.293 178 G C -0.420 174.513 174.900 0.056 0.000 1.300 178 G CA 0.016 44.977 45.100 -0.231 0.000 0.888 178 G HN 1.786 nan 8.290 nan 0.000 0.541 179 G N -0.998 107.848 108.800 0.077 0.000 2.580 179 G HA2 0.568 4.528 3.960 -0.001 0.000 0.278 179 G HA3 0.568 4.528 3.960 -0.001 0.000 0.278 179 G C 0.444 175.495 174.900 0.252 0.000 1.212 179 G CA 0.584 45.813 45.100 0.216 0.000 0.939 179 G HN 1.063 nan 8.290 nan 0.000 0.513 180 T N -0.055 114.652 114.554 0.255 0.000 2.934 180 T HA 0.358 4.708 4.350 -0.001 0.000 0.306 180 T C 1.569 176.352 174.700 0.139 0.000 1.042 180 T CA 1.387 63.644 62.100 0.263 0.000 1.145 180 T CB 0.713 69.682 68.868 0.168 0.000 0.982 180 T HN 1.815 nan 8.240 nan 0.000 0.544 181 G N 2.056 110.919 108.800 0.105 0.000 2.168 181 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.257 181 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.257 181 G C 1.041 175.974 174.900 0.056 0.000 0.997 181 G CA 0.672 45.806 45.100 0.057 0.000 0.708 181 G HN 1.004 nan 8.290 nan 0.000 0.520 182 S N -1.305 114.439 115.700 0.073 0.000 2.496 182 S HA 0.414 4.883 4.470 -0.001 0.000 0.224 182 S C 2.056 176.703 174.600 0.078 0.000 0.996 182 S CA 1.282 59.519 58.200 0.062 0.000 0.927 182 S CB 0.374 63.590 63.200 0.026 0.000 0.774 182 S HN 2.292 nan 8.310 nan 0.000 0.524 183 G N 1.328 110.181 108.800 0.089 0.000 2.159 183 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.170 183 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.170 183 G C 0.683 175.674 174.900 0.153 0.000 1.007 183 G CA 0.123 45.308 45.100 0.142 0.000 0.672 183 G HN 0.445 nan 8.290 nan 0.000 0.507 184 K N -0.012 120.443 120.400 0.092 0.000 2.020 184 K HA -0.104 4.216 4.320 -0.001 0.000 0.212 184 K C 2.483 179.141 176.600 0.096 0.000 1.050 184 K CA 1.980 58.319 56.287 0.087 0.000 0.929 184 K CB -0.425 32.080 32.500 0.010 0.000 0.714 184 K HN 0.323 nan 8.250 nan 0.000 0.443 185 T N 0.919 115.509 114.554 0.059 0.000 2.746 185 T HA -0.106 4.243 4.350 -0.001 0.000 0.267 185 T C 1.983 176.720 174.700 0.061 0.000 1.039 185 T CA 1.778 63.900 62.100 0.037 0.000 1.142 185 T CB -0.393 68.490 68.868 0.025 0.000 0.866 185 T HN 0.292 nan 8.240 nan 0.000 0.444 186 T N 0.896 115.531 114.554 0.134 0.000 2.833 186 T HA -0.080 4.269 4.350 -0.001 0.000 0.269 186 T C 1.575 176.394 174.700 0.198 0.000 1.054 186 T CA 0.949 63.183 62.100 0.224 0.000 1.135 186 T CB -0.367 68.723 68.868 0.370 0.000 0.869 186 T HN 0.429 nan 8.240 nan 0.000 0.466 187 Y N 2.567 122.832 120.300 -0.059 0.000 2.153 187 Y HA 0.006 4.556 4.550 -0.001 0.000 0.289 187 Y C 2.147 177.900 175.900 -0.245 0.000 1.127 187 Y CA 0.721 58.583 58.100 -0.397 0.000 1.131 187 Y CB -0.622 37.623 38.460 -0.359 0.000 0.995 187 Y HN 0.297 nan 8.280 nan 0.000 0.505 188 I N -1.088 119.383 120.570 -0.165 0.000 2.248 188 I HA -0.303 3.867 4.170 -0.001 0.000 0.248 188 I C 2.043 178.022 176.117 -0.230 0.000 1.107 188 I CA 1.878 63.048 61.300 -0.215 0.000 1.373 188 I CB -0.569 37.378 38.000 -0.089 0.000 1.055 188 I HN 0.085 nan 8.210 nan 0.000 0.418 189 K N 1.679 121.978 120.400 -0.169 0.000 2.063 189 K HA -0.154 4.165 4.320 -0.001 0.000 0.208 189 K C 2.477 178.981 176.600 -0.160 0.000 1.048 189 K CA 2.115 58.306 56.287 -0.160 0.000 0.928 189 K CB -0.305 32.138 32.500 -0.094 0.000 0.713 189 K HN 0.647 nan 8.250 nan 0.000 0.442 190 S N 1.371 116.967 115.700 -0.174 0.000 2.402 190 S HA -0.085 4.384 4.470 -0.001 0.000 0.229 190 S C 1.302 175.768 174.600 -0.224 0.000 1.021 190 S CA 0.448 58.569 58.200 -0.131 0.000 0.974 190 S CB -0.841 62.285 63.200 -0.123 0.000 0.800 190 S HN 0.368 nan 8.310 nan 0.000 0.484 194 F N 1.830 121.706 119.950 -0.124 0.000 2.773 194 F HA 0.334 4.861 4.527 -0.001 0.000 0.304 194 F C 0.845 176.631 175.800 -0.023 0.000 1.129 194 F CA 0.184 58.129 58.000 -0.091 0.000 1.378 194 F CB 0.284 39.216 39.000 -0.114 0.000 1.095 194 F HN -0.152 nan 8.300 nan 0.000 0.565 195 I N 2.346 122.974 120.570 0.096 0.000 2.395 195 I HA 0.210 4.379 4.170 -0.001 0.000 0.289 195 I C -2.158 174.086 176.117 0.212 0.000 1.023 195 I CA -2.156 59.241 61.300 0.161 0.000 1.350 195 I CB 0.808 38.895 38.000 0.145 0.000 1.409 195 I HN -0.252 nan 8.210 nan 0.000 0.507 196 P HA -0.015 nan 4.420 nan 0.000 0.265 196 P C 0.178 177.549 177.300 0.119 0.000 1.193 196 P CA -0.193 62.967 63.100 0.100 0.000 0.765 196 P CB 0.412 32.160 31.700 0.079 0.000 0.823 197 K N 1.987 122.362 120.400 -0.041 0.000 2.519 197 K HA -0.138 4.182 4.320 -0.001 0.000 0.196 197 K C 0.502 177.121 176.600 0.030 0.000 1.041 197 K CA 1.491 57.676 56.287 -0.169 0.000 0.954 197 K CB -0.197 32.190 32.500 -0.188 0.000 0.774 197 K HN 0.311 nan 8.250 nan 0.000 0.480 198 E N 1.188 121.434 120.200 0.077 0.000 2.479 198 E HA 0.048 4.397 4.350 -0.001 0.000 0.193 198 E C -0.378 176.296 176.600 0.124 0.000 1.049 198 E CA 0.069 56.520 56.400 0.085 0.000 0.870 198 E CB 0.324 30.055 29.700 0.051 0.000 0.944 198 E HN 0.279 nan 8.360 nan 0.000 0.492 199 E N 1.328 121.640 120.200 0.187 0.000 2.360 199 E HA 0.062 4.411 4.350 -0.001 0.000 0.269 199 E C -0.047 176.656 176.600 0.173 0.000 1.022 199 E CA -0.096 56.401 56.400 0.162 0.000 0.887 199 E CB 0.903 30.699 29.700 0.160 0.000 0.990 199 E HN 0.071 nan 8.360 nan 0.000 0.426 200 R N 3.291 123.858 120.500 0.112 0.000 2.265 200 R HA 0.340 4.679 4.340 -0.001 0.000 0.314 200 R C -0.430 175.933 176.300 0.105 0.000 1.053 200 R CA -0.230 55.933 56.100 0.105 0.000 0.931 200 R CB 0.303 30.642 30.300 0.066 0.000 1.024 200 R HN 0.444 nan 8.270 nan 0.000 0.457 201 I N 6.082 126.733 120.570 0.135 0.000 2.474 201 I HA 0.369 4.538 4.170 -0.001 0.000 0.294 201 I C -0.297 175.923 176.117 0.172 0.000 1.005 201 I CA -0.888 60.500 61.300 0.147 0.000 1.113 201 I CB 2.020 40.129 38.000 0.183 0.000 1.289 201 I HN 0.545 nan 8.210 nan 0.000 0.436 202 I N 4.948 125.602 120.570 0.141 0.000 2.468 202 I HA 0.245 4.414 4.170 -0.001 0.000 0.285 202 I C -0.178 176.001 176.117 0.104 0.000 1.039 202 I CA -0.329 61.037 61.300 0.111 0.000 1.074 202 I CB 2.002 40.040 38.000 0.063 0.000 1.228 202 I HN 0.573 nan 8.210 nan 0.000 0.436 203 S N 6.634 122.404 115.700 0.116 0.000 2.608 203 S HA 0.778 5.247 4.470 -0.001 0.000 0.291 203 S C -0.575 173.996 174.600 -0.048 0.000 1.146 203 S CA -0.719 57.510 58.200 0.048 0.000 1.043 203 S CB 2.052 65.301 63.200 0.082 0.000 1.037 203 S HN 0.470 nan 8.310 nan 0.000 0.520 204 I N 1.806 122.361 120.570 -0.025 0.000 2.420 204 I HA 0.429 4.598 4.170 -0.001 0.000 0.282 204 I C -0.260 175.914 176.117 0.095 0.000 1.019 204 I CA -0.230 61.081 61.300 0.020 0.000 1.130 204 I CB 1.276 39.316 38.000 0.068 0.000 1.262 204 I HN 0.733 nan 8.210 nan 0.000 0.454 205 E N 3.391 123.590 120.200 -0.002 0.000 2.378 205 E HA 0.258 4.607 4.350 -0.001 0.000 0.265 205 E C -0.369 176.159 176.600 -0.119 0.000 0.932 205 E CA -0.689 55.753 56.400 0.070 0.000 0.795 205 E CB 2.311 32.062 29.700 0.085 0.000 1.296 205 E HN 0.419 nan 8.360 nan 0.000 0.438 206 D N -0.397 119.822 120.400 -0.302 0.000 2.394 206 D HA 0.053 4.692 4.640 -0.001 0.000 0.226 206 D C -0.393 175.782 176.300 -0.208 0.000 0.990 206 D CA 0.857 54.423 54.000 -0.723 0.000 0.902 206 D CB 0.718 41.180 40.800 -0.564 0.000 1.038 206 D HN 0.252 nan 8.370 nan 0.000 0.499 207 T N 0.319 114.861 114.554 -0.020 0.000 2.928 207 T HA 0.181 4.530 4.350 -0.001 0.000 0.296 207 T C -0.943 173.833 174.700 0.127 0.000 1.000 207 T CA -0.690 61.404 62.100 -0.010 0.000 0.989 207 T CB 2.253 71.106 68.868 -0.024 0.000 1.005 207 T HN -0.001 nan 8.240 nan 0.000 0.442 208 E N 2.376 122.614 120.200 0.063 0.000 2.498 208 E HA -0.009 4.340 4.350 -0.001 0.000 0.252 208 E C 0.359 177.030 176.600 0.119 0.000 1.025 208 E CA 0.780 57.311 56.400 0.218 0.000 0.938 208 E CB 0.399 30.115 29.700 0.026 0.000 0.947 208 E HN 0.708 nan 8.360 nan 0.000 0.478 209 E N 3.530 123.805 120.200 0.126 0.000 2.583 209 E HA 0.151 4.500 4.350 -0.001 0.000 0.204 209 E C 0.031 176.631 176.600 0.000 0.000 0.860 209 E CA -0.282 56.145 56.400 0.044 0.000 1.473 209 E CB 0.307 30.026 29.700 0.031 0.000 1.469 209 E HN 0.496 nan 8.360 nan 0.000 0.788 210 I N 2.812 123.374 120.570 -0.014 0.000 2.556 210 I HA 0.053 4.223 4.170 -0.001 0.000 0.284 210 I C -0.155 175.852 176.117 -0.183 0.000 1.114 210 I CA -0.164 61.039 61.300 -0.160 0.000 1.418 210 I CB 0.781 38.631 38.000 -0.250 0.000 1.394 210 I HN -0.175 nan 8.210 nan 0.000 0.552 211 V N 6.907 126.650 119.914 -0.284 0.000 2.769 211 V HA 0.411 4.531 4.120 -0.001 0.000 0.312 211 V C -0.635 175.189 176.094 -0.450 0.000 1.058 211 V CA -0.620 61.563 62.300 -0.195 0.000 0.952 211 V CB 1.938 33.691 31.823 -0.117 0.000 1.019 211 V HN 0.345 nan 8.190 nan 0.000 0.445 212 F N 2.308 122.090 119.950 -0.281 0.000 2.430 212 F HA 0.509 5.035 4.527 -0.001 0.000 0.362 212 F C 0.885 176.546 175.800 -0.232 0.000 1.103 212 F CA -0.649 57.148 58.000 -0.338 0.000 1.045 212 F CB 1.295 39.816 39.000 -0.799 0.000 1.276 212 F HN 0.388 nan 8.300 nan 0.000 0.444 213 K N 0.957 121.245 120.400 -0.186 0.000 2.355 213 K HA 0.178 4.497 4.320 -0.001 0.000 0.198 213 K C 0.399 176.715 176.600 -0.473 0.000 1.039 213 K CA 0.233 56.312 56.287 -0.348 0.000 1.075 213 K CB 0.497 32.682 32.500 -0.525 0.000 0.870 213 K HN 0.585 nan 8.250 nan 0.000 0.540 214 H N -0.595 118.495 119.070 0.033 0.000 3.078 214 H HA 0.220 4.775 4.556 -0.001 0.000 0.263 214 H C -0.487 174.594 175.328 -0.412 0.000 1.177 214 H CA -0.076 55.876 56.048 -0.161 0.000 1.128 214 H CB 0.549 30.170 29.762 -0.236 0.000 1.623 214 H HN 0.098 nan 8.280 nan 0.000 0.592 215 H N -0.353 118.810 119.070 0.154 0.000 2.771 215 H HA 0.317 4.872 4.556 -0.001 0.000 0.361 215 H C 0.473 175.951 175.328 0.251 0.000 1.108 215 H CA -0.549 55.618 56.048 0.199 0.000 1.201 215 H CB 2.255 32.169 29.762 0.254 0.000 1.681 215 H HN -0.103 nan 8.280 nan 0.000 0.534 216 K N 0.748 121.333 120.400 0.309 0.000 2.370 216 K HA 0.091 4.410 4.320 -0.001 0.000 0.194 216 K C 0.268 176.966 176.600 0.165 0.000 1.070 216 K CA 0.034 56.467 56.287 0.242 0.000 0.998 216 K CB 0.669 33.235 32.500 0.111 0.000 0.911 216 K HN 0.254 nan 8.250 nan 0.000 0.533 217 N N 1.275 120.093 118.700 0.196 0.000 2.699 217 N HA 0.085 4.824 4.740 -0.001 0.000 0.232 217 N C -1.562 174.017 175.510 0.116 0.000 1.027 217 N CA -0.301 52.789 53.050 0.067 0.000 0.920 217 N CB 0.203 38.734 38.487 0.072 0.000 1.148 217 N HN 0.063 nan 8.380 nan 0.000 0.509 218 Y N -0.972 119.233 120.300 -0.158 0.000 2.705 218 Y HA 0.685 5.234 4.550 -0.001 0.000 0.332 218 Y C -1.272 174.458 175.900 -0.282 0.000 1.221 218 Y CA -0.958 56.981 58.100 -0.268 0.000 1.059 218 Y CB 0.978 39.052 38.460 -0.644 0.000 1.298 218 Y HN 0.028 nan 8.280 nan 0.000 0.459 219 T N 1.714 116.212 114.554 -0.093 0.000 3.032 219 T HA 0.335 4.685 4.350 -0.001 0.000 0.312 219 T C -1.388 173.314 174.700 0.004 0.000 1.078 219 T CA -0.894 61.142 62.100 -0.107 0.000 1.028 219 T CB 1.792 70.614 68.868 -0.077 0.000 1.091 219 T HN 0.656 nan 8.240 nan 0.000 0.457 220 Q N 2.093 121.899 119.800 0.010 0.000 2.241 220 Q HA 0.701 5.040 4.340 -0.001 0.000 0.254 220 Q C -0.869 175.001 176.000 -0.217 0.000 0.917 220 Q CA -0.643 55.110 55.803 -0.083 0.000 0.919 220 Q CB 1.803 30.550 28.738 0.014 0.000 1.237 220 Q HN 0.468 nan 8.270 nan 0.000 0.434 221 L N 2.963 123.946 121.223 -0.400 0.000 2.365 221 L HA 0.599 4.938 4.340 -0.001 0.000 0.273 221 L C -1.138 175.444 176.870 -0.480 0.000 1.000 221 L CA -0.619 54.069 54.840 -0.253 0.000 0.819 221 L CB 1.067 43.084 42.059 -0.071 0.000 1.284 221 L HN 0.576 nan 8.230 nan 0.000 0.418 222 F N 2.415 122.426 119.950 0.102 0.000 2.551 222 F HA 0.566 5.093 4.527 -0.001 0.000 0.316 222 F C -0.071 175.789 175.800 0.100 0.000 1.089 222 F CA -0.758 57.269 58.000 0.046 0.000 0.915 222 F CB 1.920 40.906 39.000 -0.023 0.000 1.186 222 F HN 0.229 nan 8.300 nan 0.000 0.456 223 F N 0.105 120.179 119.950 0.206 0.000 2.594 223 F HA 1.039 5.566 4.527 -0.001 0.000 0.335 223 F C -0.117 175.741 175.800 0.097 0.000 1.058 223 F CA -1.642 56.428 58.000 0.117 0.000 0.981 223 F CB 1.630 40.673 39.000 0.073 0.000 1.289 223 F HN 0.715 nan 8.300 nan 0.000 0.490 224 G N -0.688 108.263 108.800 0.253 0.000 2.368 224 G HA2 0.533 4.492 3.960 -0.001 0.000 0.303 224 G HA3 0.533 4.492 3.960 -0.001 0.000 0.303 224 G C -0.318 174.636 174.900 0.089 0.000 1.590 224 G CA 0.033 45.204 45.100 0.117 0.000 0.938 224 G HN 2.059 nan 8.290 nan 0.000 0.675 225 G N 1.102 109.935 108.800 0.055 0.000 2.596 225 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.304 225 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.304 225 G C 1.168 176.097 174.900 0.048 0.000 1.189 225 G CA 0.963 46.079 45.100 0.026 0.000 0.986 225 G HN 1.338 nan 8.290 nan 0.000 0.548 226 N N 0.874 119.596 118.700 0.036 0.000 2.463 226 N HA 0.057 4.796 4.740 -0.001 0.000 0.181 226 N C 0.648 176.192 175.510 0.057 0.000 1.078 226 N CA 0.701 53.775 53.050 0.040 0.000 0.902 226 N CB 0.299 38.801 38.487 0.024 0.000 0.970 226 N HN 0.382 nan 8.380 nan 0.000 0.451 227 I N 2.560 123.180 120.570 0.082 0.000 2.297 227 I HA 0.062 4.231 4.170 -0.001 0.000 0.291 227 I C 1.089 177.294 176.117 0.147 0.000 1.033 227 I CA -0.160 61.203 61.300 0.104 0.000 1.253 227 I CB 0.251 38.325 38.000 0.124 0.000 1.396 227 I HN -0.079 nan 8.210 nan 0.000 0.476 228 T N 1.623 116.223 114.554 0.077 0.000 2.788 228 T HA 0.145 4.494 4.350 -0.001 0.000 0.280 228 T C 1.305 175.932 174.700 -0.122 0.000 0.984 228 T CA -0.408 61.696 62.100 0.008 0.000 0.972 228 T CB 1.445 70.295 68.868 -0.029 0.000 1.039 228 T HN 0.476 nan 8.240 nan 0.000 0.530 229 S N -0.066 115.356 115.700 -0.462 0.000 2.383 229 S HA -0.042 4.427 4.470 -0.001 0.000 0.227 229 S C 2.310 176.737 174.600 -0.289 0.000 1.026 229 S CA 1.088 58.840 58.200 -0.747 0.000 0.981 229 S CB -1.190 61.386 63.200 -1.040 0.000 0.818 229 S HN 0.861 nan 8.310 nan 0.000 0.472 230 A N 1.524 124.239 122.820 -0.175 0.000 1.933 230 A HA -0.106 4.213 4.320 -0.001 0.000 0.218 230 A C 1.878 179.439 177.584 -0.039 0.000 1.175 230 A CA 1.759 53.752 52.037 -0.073 0.000 0.628 230 A CB -0.752 18.229 19.000 -0.032 0.000 0.814 230 A HN 0.544 nan 8.150 nan 0.000 0.444 231 D N -0.060 120.324 120.400 -0.028 0.000 2.092 231 D HA -0.152 4.487 4.640 -0.001 0.000 0.193 231 D C 2.138 178.444 176.300 0.011 0.000 0.994 231 D CA 1.723 55.725 54.000 0.005 0.000 0.828 231 D CB -0.640 40.176 40.800 0.027 0.000 0.963 231 D HN 0.475 nan 8.370 nan 0.000 0.450 232 C N 0.666 119.976 119.300 0.017 0.000 2.413 232 C HA -0.119 4.340 4.460 -0.001 0.000 0.276 232 C C 2.739 177.733 174.990 0.008 0.000 1.236 232 C CA 0.009 59.047 59.018 0.033 0.000 1.735 232 C CB -1.109 26.676 27.740 0.076 0.000 2.031 232 C HN 0.312 nan 8.230 nan 0.000 0.474 233 L N 1.720 122.935 121.223 -0.013 0.000 2.012 233 L HA -0.153 4.186 4.340 -0.001 0.000 0.210 233 L C 2.517 179.376 176.870 -0.018 0.000 1.073 233 L CA 2.045 56.876 54.840 -0.014 0.000 0.748 233 L CB -0.824 41.227 42.059 -0.013 0.000 0.891 233 L HN 0.338 nan 8.230 nan 0.000 0.431 234 K N -1.537 118.855 120.400 -0.014 0.000 2.097 234 K HA -0.177 4.142 4.320 -0.001 0.000 0.206 234 K C 2.327 178.923 176.600 -0.007 0.000 1.049 234 K CA 1.480 57.759 56.287 -0.013 0.000 0.933 234 K CB -0.214 32.283 32.500 -0.004 0.000 0.717 234 K HN 0.397 nan 8.250 nan 0.000 0.442 235 S N -0.013 115.688 115.700 0.002 0.000 2.371 235 S HA -0.153 4.316 4.470 -0.001 0.000 0.224 235 S C 2.166 176.768 174.600 0.004 0.000 1.029 235 S CA 1.170 59.375 58.200 0.007 0.000 0.978 235 S CB -0.581 62.629 63.200 0.017 0.000 0.833 235 S HN 0.612 nan 8.310 nan 0.000 0.466 236 C N 1.467 120.767 119.300 0.001 0.000 2.413 236 C HA 0.024 4.483 4.460 -0.001 0.000 0.277 236 C C 2.321 177.310 174.990 -0.003 0.000 1.265 236 C CA 0.812 59.830 59.018 0.000 0.000 1.752 236 C CB -1.726 26.011 27.740 -0.004 0.000 1.998 236 C HN 0.673 nan 8.230 nan 0.000 0.489 237 L N 0.180 121.392 121.223 -0.018 0.000 2.551 237 L HA 0.074 4.413 4.340 -0.001 0.000 0.228 237 L C 1.545 178.418 176.870 0.004 0.000 1.153 237 L CA 0.512 55.341 54.840 -0.018 0.000 0.851 237 L CB -0.514 41.517 42.059 -0.045 0.000 0.959 237 L HN 0.347 nan 8.230 nan 0.000 0.451 241 P HA 0.322 nan 4.420 nan 0.000 0.279 241 P C -0.627 176.735 177.300 0.104 0.000 1.252 241 P CA -0.206 62.958 63.100 0.106 0.000 0.811 241 P CB 1.553 33.330 31.700 0.129 0.000 1.035 242 D N 0.291 120.738 120.400 0.078 0.000 2.338 242 D HA 0.060 4.699 4.640 -0.001 0.000 0.224 242 D C 0.429 176.768 176.300 0.064 0.000 0.967 242 D CA 1.021 55.044 54.000 0.037 0.000 0.896 242 D CB 0.483 41.308 40.800 0.042 0.000 1.028 242 D HN 0.254 nan 8.370 nan 0.000 0.493 243 R N 0.303 120.864 120.500 0.101 0.000 2.807 243 R HA 0.580 4.919 4.340 -0.001 0.000 0.276 243 R C -0.457 175.923 176.300 0.133 0.000 0.979 243 R CA -0.646 55.523 56.100 0.116 0.000 0.928 243 R CB 1.984 32.316 30.300 0.054 0.000 1.191 243 R HN -0.059 nan 8.270 nan 0.000 0.471 244 I N 3.284 123.938 120.570 0.140 0.000 2.410 244 I HA 0.419 4.588 4.170 -0.001 0.000 0.286 244 I C -0.071 176.093 176.117 0.078 0.000 1.009 244 I CA -0.555 60.805 61.300 0.100 0.000 1.111 244 I CB 1.699 39.740 38.000 0.069 0.000 1.262 244 I HN 0.320 nan 8.210 nan 0.000 0.443 245 I N 7.111 127.709 120.570 0.047 0.000 2.337 245 I HA 0.205 4.375 4.170 -0.001 0.000 0.285 245 I C -0.529 175.592 176.117 0.007 0.000 1.041 245 I CA -0.669 60.639 61.300 0.012 0.000 1.199 245 I CB 1.462 39.439 38.000 -0.039 0.000 1.370 245 I HN 0.355 nan 8.210 nan 0.000 0.470 246 L N 6.837 128.060 121.223 -0.000 0.000 2.282 246 L HA 0.409 4.749 4.340 -0.001 0.000 0.287 246 L C 1.357 178.205 176.870 -0.036 0.000 1.075 246 L CA 0.341 55.166 54.840 -0.024 0.000 0.839 246 L CB 0.954 42.962 42.059 -0.085 0.000 1.219 246 L HN 0.686 nan 8.230 nan 0.000 0.434 247 G N 4.029 112.836 108.800 0.013 0.000 2.703 247 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.222 247 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.222 247 G C 0.407 175.301 174.900 -0.011 0.000 1.183 247 G CA 1.230 46.343 45.100 0.022 0.000 0.775 247 G HN 0.686 nan 8.290 nan 0.000 0.615 248 E N -1.576 118.617 120.200 -0.012 0.000 2.537 248 E HA 0.321 4.671 4.350 -0.001 0.000 0.301 248 E C -1.359 175.185 176.600 -0.094 0.000 0.990 248 E CA -0.933 55.423 56.400 -0.073 0.000 0.828 248 E CB 0.652 30.318 29.700 -0.056 0.000 1.243 248 E HN -0.029 nan 8.360 nan 0.000 0.414 249 L N 4.089 125.210 121.223 -0.170 0.000 2.397 249 L HA 0.413 4.753 4.340 -0.001 0.000 0.271 249 L C 1.141 177.959 176.870 -0.086 0.000 1.148 249 L CA 0.685 55.420 54.840 -0.176 0.000 0.825 249 L CB 0.874 42.778 42.059 -0.259 0.000 1.117 249 L HN 0.819 nan 8.230 nan 0.000 0.456 250 R N 0.658 121.124 120.500 -0.058 0.000 3.372 250 R HA 0.152 4.491 4.340 -0.001 0.000 0.150 250 R C 0.688 176.989 176.300 0.002 0.000 0.739 250 R CA 0.705 56.801 56.100 -0.006 0.000 1.041 250 R CB 0.445 30.758 30.300 0.022 0.000 1.530 250 R HN 0.795 nan 8.270 nan 0.000 0.534 251 S N -0.843 114.855 115.700 -0.003 0.000 3.881 251 S HA 0.182 4.651 4.470 -0.001 0.000 0.189 251 S C 1.335 175.955 174.600 0.034 0.000 1.135 251 S CA -0.167 58.042 58.200 0.016 0.000 1.435 251 S CB 0.165 63.375 63.200 0.017 0.000 1.506 251 S HN -0.011 nan 8.310 nan 0.000 0.814 252 S N 2.145 117.866 115.700 0.035 0.000 2.440 252 S HA -0.067 4.403 4.470 -0.001 0.000 0.238 252 S C 1.520 176.176 174.600 0.094 0.000 1.010 252 S CA 1.661 59.903 58.200 0.069 0.000 0.972 252 S CB -0.683 62.547 63.200 0.049 0.000 0.774 252 S HN 0.653 nan 8.310 nan 0.000 0.501 253 E N 1.893 122.114 120.200 0.034 0.000 2.265 253 E HA -0.011 4.339 4.350 -0.001 0.000 0.196 253 E C 2.150 178.830 176.600 0.134 0.000 0.996 253 E CA 0.832 57.252 56.400 0.033 0.000 0.832 253 E CB -0.400 29.257 29.700 -0.071 0.000 0.756 253 E HN 0.507 nan 8.360 nan 0.000 0.491 254 A N 0.904 123.809 122.820 0.142 0.000 1.859 254 A HA -0.288 4.031 4.320 -0.001 0.000 0.217 254 A C 2.126 179.961 177.584 0.418 0.000 1.198 254 A CA 1.830 54.010 52.037 0.238 0.000 0.629 254 A CB -1.076 18.013 19.000 0.147 0.000 0.830 254 A HN 0.414 nan 8.150 nan 0.000 0.446 255 Y N 1.287 121.722 120.300 0.224 0.000 2.165 255 Y HA -0.213 4.336 4.550 -0.001 0.000 0.286 255 Y C 2.013 178.060 175.900 0.244 0.000 1.155 255 Y CA 1.910 60.157 58.100 0.245 0.000 1.164 255 Y CB -0.304 38.242 38.460 0.145 0.000 0.978 255 Y HN 0.420 nan 8.280 nan 0.000 0.513 256 D N -0.735 119.721 120.400 0.093 0.000 2.178 256 D HA -0.211 4.428 4.640 -0.001 0.000 0.201 256 D C 2.055 178.358 176.300 0.005 0.000 0.980 256 D CA 1.278 55.261 54.000 -0.028 0.000 0.842 256 D CB -0.652 40.172 40.800 0.040 0.000 0.948 256 D HN 0.396 nan 8.370 nan 0.000 0.472 257 F N 1.281 121.232 119.950 0.003 0.000 2.134 257 F HA -0.263 4.264 4.527 -0.001 0.000 0.299 257 F C 2.245 178.079 175.800 0.056 0.000 1.097 257 F CA 0.959 58.983 58.000 0.041 0.000 1.264 257 F CB -0.634 38.437 39.000 0.118 0.000 1.001 257 F HN -0.108 nan 8.300 nan 0.000 0.479 258 Y N 1.941 122.161 120.300 -0.135 0.000 2.053 258 Y HA -0.326 4.224 4.550 -0.001 0.000 0.277 258 Y C 2.387 177.999 175.900 -0.479 0.000 1.159 258 Y CA 2.370 60.229 58.100 -0.402 0.000 1.125 258 Y CB -1.205 37.049 38.460 -0.343 0.000 0.969 258 Y HN 0.112 nan 8.280 nan 0.000 0.492 259 N N -0.149 118.209 118.700 -0.570 0.000 2.205 259 N HA -0.159 4.581 4.740 -0.001 0.000 0.186 259 N C 1.943 177.192 175.510 -0.434 0.000 1.015 259 N CA 1.632 54.335 53.050 -0.577 0.000 0.862 259 N CB -0.443 37.779 38.487 -0.441 0.000 0.986 259 N HN 0.338 nan 8.380 nan 0.000 0.429 260 V N 1.352 121.036 119.914 -0.383 0.000 2.626 260 V HA -0.117 4.002 4.120 -0.001 0.000 0.252 260 V C 2.245 178.141 176.094 -0.330 0.000 1.067 260 V CA 0.939 63.038 62.300 -0.336 0.000 1.081 260 V CB -0.234 31.394 31.823 -0.326 0.000 0.686 260 V HN 0.238 nan 8.190 nan 0.000 0.468 261 L N -1.055 119.900 121.223 -0.446 0.000 2.162 261 L HA -0.043 4.296 4.340 -0.001 0.000 0.205 261 L C 2.440 179.126 176.870 -0.306 0.000 1.086 261 L CA 1.460 56.090 54.840 -0.349 0.000 0.778 261 L CB -1.379 40.441 42.059 -0.398 0.000 0.928 261 L HN 0.407 nan 8.230 nan 0.000 0.446 262 C N 0.182 119.210 119.300 -0.453 0.000 2.432 262 C HA -0.074 4.385 4.460 -0.001 0.000 0.282 262 C C 2.603 177.439 174.990 -0.256 0.000 1.388 262 C CA 0.978 59.745 59.018 -0.418 0.000 1.777 262 C CB -1.002 26.354 27.740 -0.640 0.000 1.882 262 C HN 0.639 nan 8.230 nan 0.000 0.520 263 S N -0.009 115.567 115.700 -0.206 0.000 2.710 263 S HA 0.342 4.812 4.470 -0.001 0.000 0.224 263 S C 1.303 175.860 174.600 -0.070 0.000 0.948 263 S CA 0.667 58.794 58.200 -0.121 0.000 0.949 263 S CB -0.556 62.589 63.200 -0.092 0.000 0.778 263 S HN 0.969 nan 8.310 nan 0.000 0.498 264 G N 1.807 110.556 108.800 -0.087 0.000 2.249 264 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.273 264 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.273 264 G C -0.013 174.876 174.900 -0.019 0.000 1.036 264 G CA 0.382 45.448 45.100 -0.056 0.000 0.824 264 G HN 0.794 nan 8.290 nan 0.000 0.504 265 H N 0.205 119.217 119.070 -0.098 0.000 2.790 265 H HA 0.386 4.942 4.556 -0.001 0.000 0.358 265 H C 0.966 176.268 175.328 -0.044 0.000 1.103 265 H CA 0.368 56.374 56.048 -0.070 0.000 1.426 265 H CB 0.915 30.628 29.762 -0.082 0.000 1.424 265 H HN 0.207 nan 8.280 nan 0.000 0.599 266 K N 1.939 122.054 120.400 -0.476 0.000 2.414 266 K HA 0.091 4.411 4.320 -0.001 0.000 0.272 266 K C 0.224 176.859 176.600 0.058 0.000 0.993 266 K CA 0.465 56.639 56.287 -0.188 0.000 0.964 266 K CB 0.042 32.391 32.500 -0.251 0.000 0.925 266 K HN 0.837 nan 8.250 nan 0.000 0.487 267 G N 3.209 112.041 108.800 0.054 0.000 2.900 267 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.335 267 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.335 267 G C -0.494 174.488 174.900 0.138 0.000 0.194 267 G CA 0.653 45.809 45.100 0.092 0.000 1.227 267 G HN 0.525 nan 8.290 nan 0.000 0.354 268 T N 4.079 118.729 114.554 0.159 0.000 2.823 268 T HA 0.548 4.897 4.350 -0.001 0.000 0.279 268 T C 0.094 174.897 174.700 0.172 0.000 0.998 268 T CA -0.657 61.559 62.100 0.193 0.000 0.994 268 T CB 1.470 70.504 68.868 0.277 0.000 0.960 268 T HN 0.281 nan 8.240 nan 0.000 0.448 269 L N 2.706 124.001 121.223 0.121 0.000 2.329 269 L HA 0.742 5.082 4.340 -0.001 0.000 0.279 269 L C 0.224 177.113 176.870 0.033 0.000 1.014 269 L CA -0.314 54.566 54.840 0.067 0.000 0.814 269 L CB 1.715 43.782 42.059 0.012 0.000 1.257 269 L HN 0.715 nan 8.230 nan 0.000 0.424 270 T N 1.052 115.605 114.554 -0.002 0.000 2.885 270 T HA 0.533 4.883 4.350 -0.001 0.000 0.322 270 T C -0.598 174.048 174.700 -0.091 0.000 1.387 270 T CA -0.288 61.754 62.100 -0.096 0.000 1.041 270 T CB 1.710 70.410 68.868 -0.279 0.000 1.287 270 T HN 0.778 nan 8.240 nan 0.000 0.491 271 T N 1.442 115.927 114.554 -0.115 0.000 2.945 271 T HA 0.868 5.217 4.350 -0.001 0.000 0.286 271 T C -0.733 173.871 174.700 -0.160 0.000 1.025 271 T CA -0.787 61.248 62.100 -0.108 0.000 1.039 271 T CB 1.544 70.357 68.868 -0.092 0.000 1.068 271 T HN 0.823 nan 8.240 nan 0.000 0.497 272 L N 0.418 121.545 121.223 -0.160 0.000 2.612 272 L HA 0.488 4.828 4.340 -0.001 0.000 0.256 272 L C -1.554 175.251 176.870 -0.109 0.000 0.949 272 L CA -0.655 54.090 54.840 -0.159 0.000 0.867 272 L CB 1.761 43.741 42.059 -0.132 0.000 1.417 272 L HN 0.938 nan 8.230 nan 0.000 0.414 273 H N 3.346 122.398 119.070 -0.030 0.000 2.864 273 H HA 0.760 5.315 4.556 -0.001 0.000 0.281 273 H C -0.317 175.008 175.328 -0.005 0.000 1.093 273 H CA 0.442 56.485 56.048 -0.008 0.000 1.453 273 H CB 0.955 30.721 29.762 0.006 0.000 1.462 273 H HN 0.829 nan 8.280 nan 0.000 0.480 274 A N 2.305 125.212 122.820 0.145 0.000 2.566 274 A HA 0.459 4.778 4.320 -0.001 0.000 0.297 274 A C 1.157 178.846 177.584 0.175 0.000 1.059 274 A CA -0.201 51.898 52.037 0.103 0.000 0.691 274 A CB 0.906 19.925 19.000 0.032 0.000 1.282 274 A HN 0.777 nan 8.150 nan 0.000 0.401 275 G N 0.325 109.197 108.800 0.120 0.000 2.448 275 G HA2 0.360 4.319 3.960 -0.001 0.000 0.218 275 G HA3 0.360 4.319 3.960 -0.001 0.000 0.218 275 G C 0.638 175.441 174.900 -0.162 0.000 1.135 275 G CA 1.492 46.662 45.100 0.118 0.000 0.784 275 G HN 2.054 nan 8.290 nan 0.000 0.543 276 S N -2.643 112.967 115.700 -0.150 0.000 2.636 276 S HA 0.457 4.926 4.470 -0.001 0.000 0.266 276 S C 0.697 175.204 174.600 -0.155 0.000 1.147 276 S CA 0.515 58.529 58.200 -0.311 0.000 0.815 276 S CB 0.886 63.921 63.200 -0.275 0.000 1.119 276 S HN 0.152 nan 8.310 nan 0.000 0.470 277 S N 0.647 116.245 115.700 -0.170 0.000 2.389 277 S HA -0.263 4.207 4.470 -0.001 0.000 0.229 277 S C 1.684 176.140 174.600 -0.241 0.000 1.048 277 S CA 2.557 60.606 58.200 -0.251 0.000 1.117 277 S CB -0.962 62.088 63.200 -0.250 0.000 1.020 277 S HN 0.850 nan 8.310 nan 0.000 0.430 278 E N 0.848 120.997 120.200 -0.085 0.000 2.153 278 E HA -0.109 4.240 4.350 -0.001 0.000 0.194 278 E C 1.962 178.582 176.600 0.033 0.000 0.988 278 E CA 1.609 58.038 56.400 0.049 0.000 0.811 278 E CB -0.361 29.364 29.700 0.042 0.000 0.746 278 E HN 0.729 nan 8.360 nan 0.000 0.466 279 E N -0.598 119.587 120.200 -0.025 0.000 2.204 279 E HA -0.113 4.236 4.350 -0.001 0.000 0.194 279 E C 1.837 178.419 176.600 -0.029 0.000 0.989 279 E CA 0.658 57.053 56.400 -0.009 0.000 0.824 279 E CB -0.065 29.625 29.700 -0.016 0.000 0.756 279 E HN 0.369 nan 8.360 nan 0.000 0.477 280 A N 0.842 123.600 122.820 -0.104 0.000 1.840 280 A HA -0.122 4.197 4.320 -0.001 0.000 0.214 280 A C 1.878 179.348 177.584 -0.190 0.000 1.198 280 A CA 0.891 52.815 52.037 -0.189 0.000 0.608 280 A CB -0.905 17.902 19.000 -0.321 0.000 0.839 280 A HN 0.210 nan 8.150 nan 0.000 0.443 281 F N 0.071 119.947 119.950 -0.124 0.000 2.192 281 F HA -0.195 4.331 4.527 -0.001 0.000 0.301 281 F C 2.102 177.824 175.800 -0.130 0.000 1.079 281 F CA 1.175 59.100 58.000 -0.125 0.000 1.303 281 F CB -0.229 38.727 39.000 -0.073 0.000 1.024 281 F HN 0.162 nan 8.300 nan 0.000 0.494 282 I N -0.808 119.834 120.570 0.120 0.000 2.406 282 I HA -0.179 3.991 4.170 -0.001 0.000 0.249 282 I C 2.404 178.548 176.117 0.045 0.000 1.122 282 I CA 0.670 62.043 61.300 0.122 0.000 1.431 282 I CB -0.251 37.843 38.000 0.157 0.000 1.087 282 I HN -0.047 nan 8.210 nan 0.000 0.424 283 R N 1.461 121.949 120.500 -0.020 0.000 2.115 283 R HA -0.036 4.304 4.340 -0.001 0.000 0.226 283 R C 2.057 178.266 176.300 -0.151 0.000 1.100 283 R CA 1.341 57.412 56.100 -0.048 0.000 0.980 283 R CB -0.458 29.814 30.300 -0.046 0.000 0.875 283 R HN 0.271 nan 8.270 nan 0.000 0.445 284 L N -0.419 120.624 121.223 -0.300 0.000 2.141 284 L HA -0.036 4.304 4.340 -0.001 0.000 0.209 284 L C 2.357 178.902 176.870 -0.542 0.000 1.094 284 L CA 1.234 55.716 54.840 -0.597 0.000 0.763 284 L CB -0.497 40.845 42.059 -1.195 0.000 0.908 284 L HN 0.304 nan 8.230 nan 0.000 0.437 285 A N -0.411 122.158 122.820 -0.417 0.000 1.897 285 A HA -0.083 4.236 4.320 -0.001 0.000 0.215 285 A C 1.278 178.636 177.584 -0.377 0.000 1.181 285 A CA 0.564 52.325 52.037 -0.459 0.000 0.620 285 A CB -0.558 17.909 19.000 -0.888 0.000 0.821 285 A HN 0.423 nan 8.150 nan 0.000 0.443 289 S N 1.737 117.419 115.700 -0.031 0.000 2.496 289 S HA 0.003 4.473 4.470 -0.001 0.000 0.224 289 S C 1.803 176.385 174.600 -0.030 0.000 0.996 289 S CA 1.104 59.276 58.200 -0.047 0.000 0.927 289 S CB 0.041 63.256 63.200 0.025 0.000 0.774 289 S HN 0.750 nan 8.310 nan 0.000 0.524 290 S N 1.989 117.689 115.700 -0.000 0.000 2.515 290 S HA -0.000 4.469 4.470 -0.001 0.000 0.231 290 S C 0.571 175.169 174.600 -0.003 0.000 0.987 290 S CA 0.060 58.264 58.200 0.007 0.000 0.936 290 S CB -0.410 62.804 63.200 0.023 0.000 0.766 290 S HN 0.437 nan 8.310 nan 0.000 0.528 291 N N 1.196 119.882 118.700 -0.022 0.000 2.425 291 N HA 0.256 4.996 4.740 -0.001 0.000 0.268 291 N C 0.601 176.047 175.510 -0.107 0.000 0.991 291 N CA 0.135 53.172 53.050 -0.021 0.000 0.931 291 N CB 1.628 40.158 38.487 0.071 0.000 1.130 291 N HN 0.135 nan 8.380 nan 0.000 0.493 292 S N 3.529 119.197 115.700 -0.053 0.000 2.427 292 S HA -0.284 4.186 4.470 -0.001 0.000 0.261 292 S C 1.498 176.030 174.600 -0.112 0.000 1.091 292 S CA 2.166 60.331 58.200 -0.058 0.000 1.251 292 S CB -0.658 62.534 63.200 -0.013 0.000 1.160 292 S HN 0.837 nan 8.310 nan 0.000 0.436 293 A N 0.169 122.930 122.820 -0.098 0.000 2.142 293 A HA 0.434 4.753 4.320 -0.001 0.000 0.208 293 A C 1.408 178.745 177.584 -0.411 0.000 1.344 293 A CA 1.004 52.981 52.037 -0.100 0.000 1.045 293 A CB -0.849 18.235 19.000 0.140 0.000 0.784 293 A HN 0.587 nan 8.150 nan 0.000 0.509 294 A N -1.764 120.769 122.820 -0.478 0.000 2.427 294 A HA 0.451 4.771 4.320 -0.001 0.000 0.225 294 A C 2.049 179.501 177.584 -0.220 0.000 1.257 294 A CA 1.114 52.825 52.037 -0.545 0.000 0.985 294 A CB -0.338 18.227 19.000 -0.725 0.000 1.136 294 A HN 0.696 nan 8.150 nan 0.000 0.538 295 R N 0.204 120.617 120.500 -0.145 0.000 2.133 295 R HA -0.285 4.054 4.340 -0.001 0.000 0.245 295 R C 1.791 178.068 176.300 -0.039 0.000 1.137 295 R CA 2.924 58.983 56.100 -0.068 0.000 0.947 295 R CB -2.373 27.899 30.300 -0.045 0.000 0.865 295 R HN 1.112 nan 8.270 nan 0.000 0.437 296 N N 0.625 119.306 118.700 -0.032 0.000 2.501 296 N HA 0.382 5.121 4.740 -0.001 0.000 0.195 296 N C 0.454 175.967 175.510 0.005 0.000 1.213 296 N CA 0.914 53.961 53.050 -0.005 0.000 0.864 296 N CB -0.329 38.160 38.487 0.005 0.000 0.999 296 N HN 0.664 nan 8.380 nan 0.000 0.454 297 I N 0.277 120.841 120.570 -0.009 0.000 2.404 297 I HA 0.413 4.582 4.170 -0.001 0.000 0.293 297 I C 0.660 176.788 176.117 0.018 0.000 0.992 297 I CA -1.088 60.219 61.300 0.011 0.000 1.149 297 I CB 1.785 39.792 38.000 0.011 0.000 1.315 297 I HN 0.293 nan 8.210 nan 0.000 0.446 298 K N 4.585 125.008 120.400 0.039 0.000 2.326 298 K HA 0.115 4.434 4.320 -0.001 0.000 0.275 298 K C 0.355 177.010 176.600 0.092 0.000 1.018 298 K CA -0.115 56.217 56.287 0.074 0.000 0.962 298 K CB 0.107 32.649 32.500 0.069 0.000 0.953 298 K HN 0.643 nan 8.250 nan 0.000 0.475 299 F N 2.082 122.032 119.950 0.000 0.000 2.095 299 F HA -0.175 4.351 4.527 -0.001 0.000 0.298 299 F C 2.833 178.642 175.800 0.014 0.000 1.104 299 F CA 3.162 61.165 58.000 0.006 0.000 1.232 299 F CB -0.085 38.917 39.000 0.003 0.000 0.987 299 F HN 0.800 nan 8.300 nan 0.000 0.475 300 E N -0.087 120.270 120.200 0.261 0.000 2.204 300 E HA -0.132 4.217 4.350 -0.001 0.000 0.194 300 E C 2.129 178.767 176.600 0.063 0.000 0.989 300 E CA 1.415 57.910 56.400 0.159 0.000 0.824 300 E CB -1.511 28.262 29.700 0.121 0.000 0.756 300 E HN 0.655 nan 8.360 nan 0.000 0.477 301 S N 0.188 115.915 115.700 0.044 0.000 2.387 301 S HA 0.160 4.629 4.470 -0.001 0.000 0.226 301 S C 2.235 176.819 174.600 -0.027 0.000 1.026 301 S CA 1.287 59.500 58.200 0.022 0.000 0.972 301 S CB -0.220 63.002 63.200 0.036 0.000 0.814 301 S HN 0.403 nan 8.310 nan 0.000 0.477 302 L N 0.563 121.724 121.223 -0.103 0.000 2.068 302 L HA 0.029 4.368 4.340 -0.001 0.000 0.204 302 L C 2.306 179.158 176.870 -0.031 0.000 1.076 302 L CA 0.733 55.441 54.840 -0.221 0.000 0.753 302 L CB -0.408 41.492 42.059 -0.265 0.000 0.910 302 L HN 0.358 nan 8.230 nan 0.000 0.439 303 I N -0.286 120.261 120.570 -0.037 0.000 2.286 303 I HA -0.244 3.925 4.170 -0.001 0.000 0.248 303 I C 2.325 178.459 176.117 0.028 0.000 1.115 303 I CA 1.318 62.647 61.300 0.049 0.000 1.392 303 I CB -0.320 37.699 38.000 0.031 0.000 1.065 303 I HN 0.332 nan 8.210 nan 0.000 0.418 304 E N 0.796 120.996 120.200 0.000 0.000 2.274 304 E HA -0.100 4.249 4.350 -0.001 0.000 0.194 304 E C 2.227 178.828 176.600 0.002 0.000 0.996 304 E CA 0.884 57.270 56.400 -0.024 0.000 0.840 304 E CB -0.079 29.618 29.700 -0.005 0.000 0.772 304 E HN 0.584 nan 8.360 nan 0.000 0.491 305 G N 0.906 109.723 108.800 0.028 0.000 2.424 305 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.214 305 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.214 305 G C 1.246 176.185 174.900 0.066 0.000 1.202 305 G CA 0.268 45.406 45.100 0.064 0.000 0.793 305 G HN 0.130 nan 8.290 nan 0.000 0.534 306 F N 1.334 121.388 119.950 0.172 0.000 2.091 306 F HA -0.051 4.476 4.527 -0.001 0.000 0.299 306 F C 2.737 178.706 175.800 0.282 0.000 1.103 306 F CA 1.651 59.816 58.000 0.275 0.000 1.228 306 F CB -0.139 39.075 39.000 0.357 0.000 0.984 306 F HN 0.015 nan 8.300 nan 0.000 0.477 307 K N -0.488 119.965 120.400 0.089 0.000 2.286 307 K HA -0.226 4.093 4.320 -0.001 0.000 0.203 307 K C 1.533 178.144 176.600 0.019 0.000 1.045 307 K CA 1.430 57.497 56.287 -0.367 0.000 0.935 307 K CB -0.244 31.835 32.500 -0.702 0.000 0.737 307 K HN 0.290 nan 8.250 nan 0.000 0.460 308 D N 0.082 120.521 120.400 0.065 0.000 2.338 308 D HA 0.029 4.669 4.640 -0.001 0.000 0.208 308 D C 1.571 177.923 176.300 0.086 0.000 0.997 308 D CA 0.437 54.473 54.000 0.060 0.000 0.880 308 D CB 0.474 41.287 40.800 0.021 0.000 0.980 308 D HN 0.114 nan 8.370 nan 0.000 0.509 309 L N 0.375 121.669 121.223 0.118 0.000 2.408 309 L HA 0.150 4.489 4.340 -0.001 0.000 0.215 309 L C 0.697 177.672 176.870 0.176 0.000 1.081 309 L CA 0.076 54.972 54.840 0.093 0.000 0.840 309 L CB 0.517 42.577 42.059 0.001 0.000 1.002 309 L HN -0.088 nan 8.230 nan 0.000 0.468 310 I N 1.299 122.064 120.570 0.325 0.000 2.379 310 I HA 0.070 4.240 4.170 -0.001 0.000 0.290 310 I C 0.194 176.499 176.117 0.314 0.000 1.063 310 I CA 0.042 61.556 61.300 0.356 0.000 1.351 310 I CB 0.120 38.404 38.000 0.474 0.000 1.410 310 I HN 0.079 nan 8.210 nan 0.000 0.505 314 V N 4.369 124.249 119.914 -0.057 0.000 2.407 314 V HA 0.413 4.533 4.120 -0.001 0.000 0.291 314 V C -0.368 175.762 176.094 0.061 0.000 1.018 314 V CA -0.495 61.810 62.300 0.010 0.000 0.842 314 V CB 1.618 33.529 31.823 0.147 0.000 0.996 314 V HN 0.658 nan 8.190 nan 0.000 0.426 315 H N 5.820 124.878 119.070 -0.020 0.000 2.472 315 H HA 0.683 5.239 4.556 -0.001 0.000 0.338 315 H C -1.331 173.960 175.328 -0.061 0.000 1.133 315 H CA -0.677 55.348 56.048 -0.039 0.000 1.216 315 H CB 1.901 31.634 29.762 -0.048 0.000 1.497 315 H HN 0.566 nan 8.280 nan 0.000 0.500 316 I N 4.201 124.396 120.570 -0.626 0.000 2.498 316 I HA 0.136 4.305 4.170 -0.001 0.000 0.290 316 I C -0.011 175.856 176.117 -0.417 0.000 1.032 316 I CA -1.079 60.007 61.300 -0.356 0.000 1.073 316 I CB 1.855 39.770 38.000 -0.141 0.000 1.251 316 I HN 0.620 nan 8.210 nan 0.000 0.426 317 N N 3.411 122.006 118.700 -0.175 0.000 2.366 317 N HA 0.136 4.875 4.740 -0.001 0.000 0.277 317 N C 0.632 176.056 175.510 -0.144 0.000 1.275 317 N CA -0.278 52.672 53.050 -0.166 0.000 0.964 317 N CB 0.238 38.712 38.487 -0.023 0.000 1.167 317 N HN 0.434 nan 8.380 nan 0.000 0.568 318 H N -1.580 117.544 119.070 0.090 0.000 2.563 318 H HA 0.007 4.562 4.556 -0.001 0.000 0.272 318 H C 0.178 175.422 175.328 -0.139 0.000 1.005 318 H CA 0.767 56.807 56.048 -0.013 0.000 1.171 318 H CB -0.252 29.488 29.762 -0.037 0.000 1.351 318 H HN 0.578 nan 8.280 nan 0.000 0.602 319 H N 0.657 119.766 119.070 0.066 0.000 2.542 319 H HA 0.118 4.673 4.556 -0.001 0.000 0.283 319 H C 0.183 175.516 175.328 0.009 0.000 1.059 319 H CA -0.182 55.884 56.048 0.031 0.000 1.162 319 H CB 0.658 30.427 29.762 0.011 0.000 1.539 319 H HN 0.172 nan 8.280 nan 0.000 0.543 320 K N 1.378 121.833 120.400 0.093 0.000 3.162 320 K HA -0.194 4.125 4.320 -0.001 0.000 0.268 320 K C -0.468 176.208 176.600 0.128 0.000 1.062 320 K CA 0.422 56.775 56.287 0.109 0.000 0.769 320 K CB -1.157 31.393 32.500 0.083 0.000 1.274 320 K HN 0.514 nan 8.250 nan 0.000 0.478 321 Q N -0.262 119.520 119.800 -0.030 0.000 2.359 321 Q HA 0.309 4.648 4.340 -0.001 0.000 0.274 321 Q C -0.816 174.880 176.000 -0.507 0.000 1.074 321 Q CA -0.842 54.772 55.803 -0.315 0.000 0.810 321 Q CB 2.831 31.452 28.738 -0.194 0.000 1.342 321 Q HN 0.358 nan 8.270 nan 0.000 0.427 322 C N 2.799 121.478 119.300 -1.034 0.000 2.629 322 C HA 0.162 4.621 4.460 -0.001 0.000 0.410 322 C C 0.634 175.462 174.990 -0.271 0.000 1.339 322 C CA 0.102 58.726 59.018 -0.656 0.000 1.810 322 C CB -0.552 26.682 27.740 -0.843 0.000 2.549 322 C HN 0.895 nan 8.230 nan 0.000 0.589 323 D N 3.159 123.512 120.400 -0.078 0.000 2.535 323 D HA 0.145 4.784 4.640 -0.001 0.000 0.229 323 D C -0.112 176.212 176.300 0.040 0.000 1.238 323 D CA 0.182 54.173 54.000 -0.015 0.000 0.824 323 D CB -0.050 40.750 40.800 -0.001 0.000 1.045 323 D HN 0.809 nan 8.370 nan 0.000 0.500 324 E N -0.199 120.057 120.200 0.093 0.000 2.677 324 E HA 0.204 4.553 4.350 -0.001 0.000 0.330 324 E C -2.044 174.687 176.600 0.219 0.000 0.933 324 E CA -0.580 55.898 56.400 0.130 0.000 0.797 324 E CB 0.732 30.466 29.700 0.055 0.000 1.326 324 E HN -0.033 nan 8.360 nan 0.000 0.404 325 F N 6.444 126.461 119.950 0.112 0.000 2.449 325 F HA 0.325 4.851 4.527 -0.001 0.000 0.344 325 F C -1.157 174.746 175.800 0.171 0.000 1.180 325 F CA -0.609 57.480 58.000 0.148 0.000 1.209 325 F CB 0.396 39.480 39.000 0.141 0.000 1.440 325 F HN 0.520 nan 8.300 nan 0.000 0.526 326 Y N 5.352 125.612 120.300 -0.066 0.000 2.511 326 Y HA 0.495 5.045 4.550 -0.001 0.000 0.332 326 Y C -0.770 175.098 175.900 -0.053 0.000 1.177 326 Y CA -0.254 57.840 58.100 -0.008 0.000 1.422 326 Y CB 0.372 38.833 38.460 0.002 0.000 1.271 326 Y HN 0.347 nan 8.280 nan 0.000 0.550 327 I N 5.607 125.804 120.570 -0.621 0.000 2.686 327 I HA 0.548 4.717 4.170 -0.001 0.000 0.295 327 I C -0.289 175.420 176.117 -0.680 0.000 1.114 327 I CA -1.003 59.981 61.300 -0.526 0.000 1.038 327 I CB 1.702 39.645 38.000 -0.095 0.000 1.238 327 I HN 0.664 nan 8.210 nan 0.000 0.420 328 K N 0.000 120.126 120.400 -0.456 0.000 2.780 328 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 328 K CA 0.000 56.149 56.287 -0.230 0.000 0.838 328 K CB 0.000 32.468 32.500 -0.053 0.000 1.064 328 K HN 0.000 nan 8.250 nan 0.000 0.543