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 1nly_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 0.000 176.871 176.870 0.002 0.000 1.165 6 L CA 0.000 54.833 54.840 -0.011 0.000 0.813 6 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 7 S N 0.737 116.441 115.700 0.008 0.000 2.387 7 S HA -0.170 4.300 4.470 -0.001 0.000 0.230 7 S C 1.948 176.563 174.600 0.026 0.000 1.035 7 S CA 1.920 60.131 58.200 0.019 0.000 1.014 7 S CB -0.060 63.149 63.200 0.016 0.000 0.836 7 S HN 0.453 nan 8.310 nan 0.000 0.466 8 A N 0.660 123.492 122.820 0.019 0.000 1.902 8 A HA -0.120 4.199 4.320 -0.001 0.000 0.217 8 A C 1.961 179.566 177.584 0.034 0.000 1.181 8 A CA 1.891 53.941 52.037 0.023 0.000 0.623 8 A CB -0.552 18.457 19.000 0.015 0.000 0.818 8 A HN 0.561 nan 8.150 nan 0.000 0.443 9 E N 0.123 120.341 120.200 0.030 0.000 2.122 9 E HA -0.070 4.279 4.350 -0.001 0.000 0.190 9 E C 1.490 178.142 176.600 0.087 0.000 0.977 9 E CA 0.968 57.393 56.400 0.043 0.000 0.820 9 E CB -0.154 29.550 29.700 0.007 0.000 0.770 9 E HN 0.506 nan 8.360 nan 0.000 0.462 10 D N 0.905 121.348 120.400 0.071 0.000 2.149 10 D HA -0.153 4.487 4.640 -0.001 0.000 0.198 10 D C 1.556 177.955 176.300 0.165 0.000 0.990 10 D CA 1.104 55.181 54.000 0.129 0.000 0.839 10 D CB -0.066 40.780 40.800 0.077 0.000 0.948 10 D HN 0.143 nan 8.370 nan 0.000 0.460 11 K N 0.637 121.096 120.400 0.098 0.000 2.025 11 K HA -0.063 4.256 4.320 -0.001 0.000 0.207 11 K C 2.099 178.743 176.600 0.074 0.000 1.049 11 K CA 0.901 57.231 56.287 0.072 0.000 0.933 11 K CB 0.013 32.540 32.500 0.045 0.000 0.714 11 K HN 0.034 nan 8.250 nan 0.000 0.438 12 K N -0.030 120.421 120.400 0.085 0.000 2.209 12 K HA -0.129 4.190 4.320 -0.001 0.000 0.204 12 K C 1.850 178.519 176.600 0.114 0.000 1.048 12 K CA 1.011 57.344 56.287 0.078 0.000 0.940 12 K CB -0.104 32.440 32.500 0.073 0.000 0.729 12 K HN 0.084 nan 8.250 nan 0.000 0.451 13 F N 0.947 120.897 119.950 0.000 0.000 2.293 13 F HA 0.017 4.543 4.527 -0.001 0.000 0.297 13 F C 1.437 177.238 175.800 0.000 0.000 1.089 13 F CA 0.941 58.941 58.000 0.000 0.000 1.377 13 F CB 0.117 39.117 39.000 -0.001 0.000 1.051 13 F HN -0.147 nan 8.300 nan 0.000 0.511 14 L N -0.092 121.098 121.223 -0.054 0.000 2.270 14 L HA -0.050 4.289 4.340 -0.001 0.000 0.210 14 L C 2.306 179.102 176.870 -0.124 0.000 1.104 14 L CA 0.930 55.683 54.840 -0.145 0.000 0.804 14 L CB -0.773 41.283 42.059 -0.004 0.000 0.937 14 L HN 0.174 nan 8.230 nan 0.000 0.450 15 E N 0.675 120.835 120.200 -0.066 0.000 2.132 15 E HA -0.319 4.031 4.350 -0.001 0.000 0.218 15 E C 2.075 178.634 176.600 -0.069 0.000 1.058 15 E CA 2.738 59.110 56.400 -0.048 0.000 0.882 15 E CB -0.081 29.605 29.700 -0.024 0.000 0.774 15 E HN 0.258 nan 8.360 nan 0.000 0.467 16 V N 1.168 121.021 119.914 -0.103 0.000 2.261 16 V HA -0.234 3.885 4.120 -0.001 0.000 0.246 16 V C 2.466 178.504 176.094 -0.094 0.000 1.047 16 V CA 2.195 64.438 62.300 -0.095 0.000 1.015 16 V CB -0.591 31.163 31.823 -0.115 0.000 0.642 16 V HN 0.297 nan 8.190 nan 0.000 0.446 17 E N 0.116 120.237 120.200 -0.131 0.000 2.047 17 E HA -0.162 4.187 4.350 -0.001 0.000 0.191 17 E C 2.412 178.973 176.600 -0.066 0.000 0.987 17 E CA 1.069 57.407 56.400 -0.103 0.000 0.799 17 E CB -0.341 29.280 29.700 -0.131 0.000 0.752 17 E HN 0.541 nan 8.360 nan 0.000 0.449 18 R N 0.626 121.088 120.500 -0.062 0.000 2.096 18 R HA -0.148 4.191 4.340 -0.001 0.000 0.240 18 R C 2.399 178.684 176.300 -0.025 0.000 1.139 18 R CA 1.424 57.503 56.100 -0.034 0.000 0.952 18 R CB -0.523 29.761 30.300 -0.027 0.000 0.854 18 R HN 0.129 nan 8.270 nan 0.000 0.436 19 A N 1.605 124.407 122.820 -0.029 0.000 1.859 19 A HA -0.198 4.121 4.320 -0.001 0.000 0.217 19 A C 2.271 179.844 177.584 -0.018 0.000 1.198 19 A CA 1.485 53.509 52.037 -0.021 0.000 0.629 19 A CB -0.805 18.181 19.000 -0.023 0.000 0.830 19 A HN 0.191 nan 8.150 nan 0.000 0.446 20 L N -0.654 120.554 121.223 -0.024 0.000 1.971 20 L HA -0.276 4.063 4.340 -0.001 0.000 0.215 20 L C 2.727 179.593 176.870 -0.007 0.000 1.072 20 L CA 1.890 56.719 54.840 -0.019 0.000 0.758 20 L CB -0.665 41.376 42.059 -0.030 0.000 0.889 20 L HN 0.293 nan 8.230 nan 0.000 0.433 21 K N -0.065 120.332 120.400 -0.005 0.000 2.009 21 K HA -0.209 4.110 4.320 -0.001 0.000 0.210 21 K C 1.882 178.503 176.600 0.035 0.000 1.049 21 K CA 1.200 57.501 56.287 0.024 0.000 0.929 21 K CB -0.694 31.819 32.500 0.021 0.000 0.714 21 K HN 0.239 nan 8.250 nan 0.000 0.440 22 E N 0.692 120.898 120.200 0.010 0.000 2.515 22 E HA -0.052 4.297 4.350 -0.001 0.000 0.201 22 E C 0.864 177.453 176.600 -0.017 0.000 1.071 22 E CA 0.245 56.642 56.400 -0.005 0.000 0.880 22 E CB 0.078 29.773 29.700 -0.009 0.000 0.828 22 E HN 0.272 nan 8.360 nan 0.000 0.540 23 A N -0.680 122.136 122.820 -0.008 0.000 2.348 23 A HA 0.436 4.755 4.320 -0.001 0.000 0.224 23 A C 1.643 179.220 177.584 -0.012 0.000 1.227 23 A CA 0.634 52.663 52.037 -0.013 0.000 0.885 23 A CB 0.435 19.431 19.000 -0.007 0.000 0.933 23 A HN 0.196 nan 8.150 nan 0.000 0.506 24 A N -1.580 121.242 122.820 0.004 0.000 2.340 24 A HA 0.428 4.747 4.320 -0.001 0.000 0.213 24 A C 1.381 178.965 177.584 -0.000 0.000 1.299 24 A CA 0.439 52.489 52.037 0.022 0.000 0.994 24 A CB -0.067 18.979 19.000 0.078 0.000 1.132 24 A HN 0.407 nan 8.150 nan 0.000 0.519 25 L N 0.150 121.362 121.223 -0.019 0.000 2.477 25 L HA 0.257 4.597 4.340 -0.001 0.000 0.220 25 L C 1.509 178.270 176.870 -0.181 0.000 1.106 25 L CA 1.371 56.138 54.840 -0.122 0.000 0.851 25 L CB -0.578 41.450 42.059 -0.053 0.000 0.994 25 L HN 0.504 nan 8.230 nan 0.000 0.462 26 N N -0.505 118.092 118.700 -0.172 0.000 2.173 26 N HA -0.071 4.668 4.740 -0.001 0.000 0.184 26 N C -0.959 174.282 175.510 -0.448 0.000 1.025 26 N CA 0.870 53.740 53.050 -0.301 0.000 0.852 26 N CB -0.252 38.084 38.487 -0.252 0.000 0.998 26 N HN 0.202 nan 8.380 nan 0.000 0.427 27 P HA -0.140 nan 4.420 nan 0.000 0.216 27 P C 1.355 178.564 177.300 -0.153 0.000 1.150 27 P CA 0.821 63.816 63.100 -0.175 0.000 0.843 27 P CB 0.073 31.728 31.700 -0.076 0.000 0.787 28 L N -0.938 120.174 121.223 -0.185 0.000 2.156 28 L HA -0.004 4.335 4.340 -0.001 0.000 0.208 28 L C 2.284 179.100 176.870 -0.089 0.000 1.095 28 L CA 1.595 56.339 54.840 -0.161 0.000 0.770 28 L CB -0.627 41.256 42.059 -0.293 0.000 0.914 28 L HN -0.233 nan 8.230 nan 0.000 0.439 29 R N -1.459 118.954 120.500 -0.144 0.000 2.075 29 R HA -0.127 4.212 4.340 -0.001 0.000 0.232 29 R C 2.194 178.545 176.300 0.086 0.000 1.126 29 R CA 1.846 57.912 56.100 -0.057 0.000 0.963 29 R CB -0.522 29.731 30.300 -0.078 0.000 0.858 29 R HN 0.589 nan 8.270 nan 0.000 0.435 30 H N -0.526 118.551 119.070 0.012 0.000 2.357 30 H HA -0.014 4.541 4.556 -0.001 0.000 0.301 30 H C 2.170 177.520 175.328 0.036 0.000 1.082 30 H CA 0.619 56.679 56.048 0.021 0.000 1.342 30 H CB 0.034 29.818 29.762 0.036 0.000 1.389 30 H HN 0.291 nan 8.280 nan 0.000 0.511 31 A N 0.766 123.710 122.820 0.207 0.000 1.877 31 A HA -0.201 4.118 4.320 -0.001 0.000 0.216 31 A C 2.413 180.060 177.584 0.104 0.000 1.186 31 A CA 2.123 54.277 52.037 0.194 0.000 0.620 31 A CB -1.035 18.131 19.000 0.276 0.000 0.822 31 A HN 0.345 nan 8.150 nan 0.000 0.443 32 T N -0.402 114.256 114.554 0.172 0.000 2.595 32 T HA -0.192 4.157 4.350 -0.001 0.000 0.264 32 T C 1.920 176.640 174.700 0.034 0.000 1.058 32 T CA 1.878 64.047 62.100 0.116 0.000 1.166 32 T CB -0.376 68.579 68.868 0.146 0.000 0.863 32 T HN 0.617 nan 8.240 nan 0.000 0.415 33 E N 1.323 121.547 120.200 0.040 0.000 2.065 33 E HA -0.218 4.132 4.350 -0.001 0.000 0.201 33 E C 2.140 178.705 176.600 -0.057 0.000 1.016 33 E CA 2.020 58.421 56.400 0.002 0.000 0.818 33 E CB -0.376 29.340 29.700 0.027 0.000 0.749 33 E HN 0.649 nan 8.360 nan 0.000 0.453 34 E N -0.977 119.189 120.200 -0.057 0.000 2.058 34 E HA -0.217 4.132 4.350 -0.001 0.000 0.194 34 E C 1.719 178.186 176.600 -0.222 0.000 0.997 34 E CA 1.441 57.773 56.400 -0.113 0.000 0.801 34 E CB -0.041 29.614 29.700 -0.075 0.000 0.746 34 E HN 0.239 nan 8.360 nan 0.000 0.450 35 L N -0.784 120.222 121.223 -0.361 0.000 2.121 35 L HA 0.019 4.359 4.340 -0.001 0.000 0.200 35 L C 1.773 178.319 176.870 -0.541 0.000 1.132 35 L CA 1.251 55.653 54.840 -0.730 0.000 0.782 35 L CB -0.765 40.468 42.059 -1.376 0.000 0.940 35 L HN 0.116 nan 8.230 nan 0.000 0.458 36 F N 0.112 119.982 119.950 -0.133 0.000 2.676 36 F HA 0.253 4.780 4.527 -0.001 0.000 0.300 36 F C 1.982 177.758 175.800 -0.040 0.000 1.160 36 F CA 0.185 58.245 58.000 0.100 0.000 1.401 36 F CB -1.367 37.686 39.000 0.089 0.000 1.037 36 F HN 0.068 nan 8.300 nan 0.000 0.522 37 G N 0.414 109.186 108.800 -0.047 0.000 2.459 37 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.217 37 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.217 37 G C 1.533 176.332 174.900 -0.168 0.000 1.183 37 G CA 1.119 46.170 45.100 -0.082 0.000 0.776 37 G HN 0.207 nan 8.290 nan 0.000 0.552 38 D N 0.749 120.917 120.400 -0.387 0.000 2.087 38 D HA -0.112 4.527 4.640 -0.001 0.000 0.192 38 D C 2.353 178.415 176.300 -0.398 0.000 0.993 38 D CA 0.923 54.625 54.000 -0.497 0.000 0.828 38 D CB -0.571 39.730 40.800 -0.832 0.000 0.968 38 D HN 0.442 nan 8.370 nan 0.000 0.448 39 F N 0.748 120.643 119.950 -0.092 0.000 2.126 39 F HA -0.115 4.411 4.527 -0.001 0.000 0.299 39 F C 2.538 178.327 175.800 -0.018 0.000 1.096 39 F CA 0.325 58.272 58.000 -0.087 0.000 1.255 39 F CB -0.544 38.454 39.000 -0.004 0.000 0.997 39 F HN -0.089 nan 8.300 nan 0.000 0.479 40 L N -0.155 121.168 121.223 0.167 0.000 2.191 40 L HA -0.148 4.191 4.340 -0.001 0.000 0.212 40 L C 1.253 178.150 176.870 0.045 0.000 1.103 40 L CA 1.044 55.947 54.840 0.104 0.000 0.769 40 L CB -0.661 41.450 42.059 0.086 0.000 0.908 40 L HN 0.081 nan 8.230 nan 0.000 0.438 44 N N 0.526 119.253 118.700 0.046 0.000 2.721 44 N HA -0.211 4.529 4.740 -0.001 0.000 0.249 44 N C -0.141 175.391 175.510 0.036 0.000 1.072 44 N CA 1.795 54.875 53.050 0.050 0.000 0.710 44 N CB -1.950 36.570 38.487 0.055 0.000 0.993 44 N HN 0.480 nan 8.380 nan 0.000 0.547 45 I N -5.227 115.365 120.570 0.036 0.000 2.822 45 I HA 0.566 4.735 4.170 -0.001 0.000 0.312 45 I C 1.188 177.310 176.117 0.008 0.000 1.011 45 I CA -0.707 60.607 61.300 0.023 0.000 1.105 45 I CB 2.101 40.134 38.000 0.054 0.000 1.291 45 I HN -0.124 nan 8.210 nan 0.000 0.474 46 T N 0.653 115.191 114.554 -0.027 0.000 2.969 46 T HA 0.248 4.597 4.350 -0.001 0.000 0.258 46 T C -0.148 174.548 174.700 -0.006 0.000 0.962 46 T CA 0.236 62.323 62.100 -0.022 0.000 0.903 46 T CB 0.043 68.880 68.868 -0.051 0.000 1.177 46 T HN 0.805 nan 8.240 nan 0.000 0.511 47 E N 0.057 120.252 120.200 -0.009 0.000 2.390 47 E HA 0.570 4.919 4.350 -0.001 0.000 0.280 47 E C -1.993 174.688 176.600 0.135 0.000 0.992 47 E CA -0.579 55.860 56.400 0.065 0.000 0.790 47 E CB 1.457 31.211 29.700 0.090 0.000 1.248 47 E HN 0.220 nan 8.360 nan 0.000 0.447 48 I N 2.859 123.532 120.570 0.172 0.000 2.468 48 I HA 0.441 4.610 4.170 -0.001 0.000 0.284 48 I C -0.930 175.335 176.117 0.247 0.000 1.038 48 I CA -0.728 60.695 61.300 0.206 0.000 1.083 48 I CB 1.382 39.466 38.000 0.140 0.000 1.223 48 I HN 0.493 nan 8.210 nan 0.000 0.443 49 C N 4.909 124.433 119.300 0.373 0.000 2.562 49 C HA 0.616 5.076 4.460 -0.001 0.000 0.332 49 C C -0.762 174.493 174.990 0.441 0.000 1.201 49 C CA -0.705 58.516 59.018 0.338 0.000 1.803 49 C CB 1.802 29.700 27.740 0.263 0.000 2.328 49 C HN 0.637 nan 8.230 nan 0.000 0.500 50 Y N 1.308 121.768 120.300 0.267 0.000 2.354 50 Y HA 0.361 4.910 4.550 -0.001 0.000 0.330 50 Y C 0.118 176.151 175.900 0.222 0.000 1.011 50 Y CA -0.578 57.711 58.100 0.316 0.000 1.099 50 Y CB 0.909 39.641 38.460 0.453 0.000 1.179 50 Y HN 0.795 nan 8.280 nan 0.000 0.442 51 N N 3.828 122.283 118.700 -0.408 0.000 2.376 51 N HA 0.226 4.965 4.740 -0.001 0.000 0.249 51 N C 0.810 176.064 175.510 -0.427 0.000 1.140 51 N CA 0.181 53.048 53.050 -0.306 0.000 0.870 51 N CB 0.693 39.054 38.487 -0.210 0.000 1.124 51 N HN 0.995 nan 8.380 nan 0.000 0.505 52 G N 1.810 110.108 108.800 -0.837 0.000 2.422 52 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.301 52 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.301 52 G C 0.150 174.944 174.900 -0.176 0.000 0.981 52 G CA 0.512 45.416 45.100 -0.326 0.000 0.994 52 G HN 0.659 nan 8.290 nan 0.000 0.514 53 N N -0.273 118.246 118.700 -0.302 0.000 2.451 53 N HA 0.143 4.882 4.740 -0.001 0.000 0.271 53 N C 1.024 176.533 175.510 -0.003 0.000 1.410 53 N CA -0.248 52.755 53.050 -0.079 0.000 0.884 53 N CB -0.193 38.255 38.487 -0.064 0.000 1.332 53 N HN 0.113 nan 8.380 nan 0.000 0.498 54 K N -0.772 119.695 120.400 0.112 0.000 3.349 54 K HA -0.124 4.195 4.320 -0.001 0.000 0.310 54 K C -0.931 175.709 176.600 0.066 0.000 1.267 54 K CA 0.515 56.901 56.287 0.165 0.000 0.920 54 K CB -1.982 30.566 32.500 0.081 0.000 1.240 54 K HN 0.133 nan 8.250 nan 0.000 0.453 55 V N 1.054 121.001 119.914 0.056 0.000 2.588 55 V HA 0.402 4.522 4.120 -0.001 0.000 0.304 55 V C 0.158 176.241 176.094 -0.018 0.000 1.042 55 V CA -0.981 61.275 62.300 -0.074 0.000 0.877 55 V CB 2.494 34.221 31.823 -0.160 0.000 0.996 55 V HN -0.064 nan 8.190 nan 0.000 0.425 56 V N 3.732 123.565 119.914 -0.136 0.000 2.370 56 V HA 0.401 4.520 4.120 -0.001 0.000 0.279 56 V C -0.916 175.067 176.094 -0.184 0.000 1.029 56 V CA -0.532 61.726 62.300 -0.071 0.000 0.870 56 V CB 1.342 32.889 31.823 -0.461 0.000 0.984 56 V HN 0.887 nan 8.190 nan 0.000 0.451 57 W N 3.966 125.332 121.300 0.109 0.000 2.349 57 W HA 0.652 5.311 4.660 -0.001 0.000 0.309 57 W C -0.398 176.360 176.519 0.399 0.000 1.083 57 W CA -0.525 56.952 57.345 0.221 0.000 1.224 57 W CB 1.502 30.987 29.460 0.042 0.000 1.256 57 W HN 0.269 nan 8.180 nan 0.000 0.461 58 V N 5.480 125.770 119.914 0.628 0.000 2.495 58 V HA 0.368 4.487 4.120 -0.001 0.000 0.298 58 V C -0.679 175.581 176.094 0.277 0.000 1.031 58 V CA -1.142 61.416 62.300 0.429 0.000 0.871 58 V CB 1.535 33.551 31.823 0.321 0.000 0.988 58 V HN 0.297 nan 8.190 nan 0.000 0.432 59 L N 5.825 126.950 121.223 -0.163 0.000 2.275 59 L HA 0.556 4.895 4.340 -0.001 0.000 0.288 59 L C -0.068 176.633 176.870 -0.282 0.000 1.046 59 L CA 0.144 54.572 54.840 -0.687 0.000 0.805 59 L CB 0.858 42.144 42.059 -1.288 0.000 1.193 59 L HN 0.573 nan 8.230 nan 0.000 0.426 60 K N 3.426 123.702 120.400 -0.207 0.000 2.095 60 K HA 0.355 4.675 4.320 -0.001 0.000 0.252 60 K C 0.974 177.513 176.600 -0.101 0.000 0.977 60 K CA -0.389 55.847 56.287 -0.085 0.000 0.900 60 K CB 1.097 33.588 32.500 -0.014 0.000 1.060 60 K HN 0.660 nan 8.250 nan 0.000 0.449 61 N N 1.333 120.004 118.700 -0.047 0.000 2.184 61 N HA -0.233 4.506 4.740 -0.001 0.000 0.190 61 N C 0.972 176.453 175.510 -0.048 0.000 1.011 61 N CA 1.178 54.204 53.050 -0.040 0.000 0.867 61 N CB -0.142 38.343 38.487 -0.003 0.000 0.993 61 N HN 0.559 nan 8.380 nan 0.000 0.433 62 N N 0.714 119.393 118.700 -0.035 0.000 2.575 62 N HA -0.039 4.701 4.740 -0.001 0.000 0.192 62 N C 0.936 176.418 175.510 -0.047 0.000 1.200 62 N CA 1.068 54.105 53.050 -0.023 0.000 0.897 62 N CB -0.091 38.397 38.487 0.002 0.000 0.990 62 N HN 0.262 nan 8.380 nan 0.000 0.449 63 G N 0.068 108.807 108.800 -0.101 0.000 2.153 63 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.252 63 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.252 63 G C -0.386 174.424 174.900 -0.150 0.000 0.994 63 G CA 0.392 45.404 45.100 -0.147 0.000 0.698 63 G HN 0.661 nan 8.290 nan 0.000 0.521 64 E N -0.595 119.532 120.200 -0.122 0.000 2.191 64 E HA 0.472 4.822 4.350 -0.001 0.000 0.278 64 E C -0.504 176.065 176.600 -0.051 0.000 0.972 64 E CA -1.230 55.148 56.400 -0.038 0.000 0.804 64 E CB 0.731 30.447 29.700 0.026 0.000 1.110 64 E HN 0.277 nan 8.360 nan 0.000 0.394 65 W N 3.086 124.456 121.300 0.116 0.000 2.338 65 W HA 0.236 4.896 4.660 -0.001 0.000 0.307 65 W C 0.159 176.794 176.519 0.195 0.000 1.167 65 W CA -0.431 57.032 57.345 0.198 0.000 1.208 65 W CB 1.245 30.848 29.460 0.238 0.000 1.228 65 W HN 0.399 nan 8.180 nan 0.000 0.499 66 Q N 5.985 126.038 119.800 0.423 0.000 2.327 66 Q HA 0.342 4.681 4.340 -0.001 0.000 0.270 66 Q C -2.311 173.586 176.000 -0.172 0.000 1.022 66 Q CA -2.152 53.697 55.803 0.077 0.000 0.773 66 Q CB 2.326 31.092 28.738 0.047 0.000 1.251 66 Q HN 0.093 nan 8.270 nan 0.000 0.457 67 P HA 0.337 nan 4.420 nan 0.000 0.286 67 P C -1.223 175.475 177.300 -1.004 0.000 1.261 67 P CA -0.290 62.114 63.100 -1.159 0.000 0.821 67 P CB 0.955 31.688 31.700 -1.612 0.000 1.013 68 F N 0.215 119.863 119.950 -0.505 0.000 2.569 68 F HA 0.268 4.794 4.527 -0.001 0.000 0.312 68 F C 0.445 176.090 175.800 -0.257 0.000 1.109 68 F CA -0.581 57.268 58.000 -0.252 0.000 0.919 68 F CB 1.795 40.748 39.000 -0.078 0.000 1.211 68 F HN 0.180 nan 8.300 nan 0.000 0.446 69 D N 2.118 122.504 120.400 -0.023 0.000 2.277 69 D HA 0.360 4.999 4.640 -0.001 0.000 0.249 69 D C 0.144 176.409 176.300 -0.059 0.000 1.134 69 D CA 0.148 54.108 54.000 -0.067 0.000 0.863 69 D CB 1.773 42.536 40.800 -0.062 0.000 1.143 69 D HN 0.409 nan 8.370 nan 0.000 0.458 70 V N 1.806 121.637 119.914 -0.139 0.000 3.111 70 V HA 0.319 4.439 4.120 -0.001 0.000 0.343 70 V C 1.786 177.800 176.094 -0.132 0.000 1.417 70 V CA -0.520 61.643 62.300 -0.229 0.000 1.142 70 V CB 0.031 31.439 31.823 -0.692 0.000 1.114 70 V HN 0.417 nan 8.190 nan 0.000 0.520 71 R N 1.172 121.637 120.500 -0.059 0.000 2.117 71 R HA -0.089 4.250 4.340 -0.001 0.000 0.243 71 R C 0.263 176.567 176.300 0.005 0.000 1.143 71 R CA 1.893 57.987 56.100 -0.010 0.000 0.968 71 R CB 0.092 30.388 30.300 -0.007 0.000 0.863 71 R HN 0.627 nan 8.270 nan 0.000 0.444 72 D N 0.570 120.966 120.400 -0.007 0.000 2.736 72 D HA 0.174 4.813 4.640 -0.001 0.000 0.293 72 D C -0.497 175.808 176.300 0.009 0.000 1.241 72 D CA 0.082 54.085 54.000 0.005 0.000 0.965 72 D CB 0.537 41.336 40.800 -0.002 0.000 0.992 72 D HN 0.039 nan 8.370 nan 0.000 0.510 73 R N 0.792 121.314 120.500 0.037 0.000 2.548 73 R HA 0.132 4.471 4.340 -0.001 0.000 0.280 73 R C 0.788 177.151 176.300 0.106 0.000 1.061 73 R CA -0.680 55.461 56.100 0.069 0.000 0.915 73 R CB 2.510 32.873 30.300 0.105 0.000 1.210 73 R HN -0.049 nan 8.270 nan 0.000 0.442 74 K N 2.349 122.784 120.400 0.059 0.000 2.057 74 K HA 0.001 4.321 4.320 -0.001 0.000 0.206 74 K C 1.584 178.194 176.600 0.015 0.000 1.050 74 K CA 2.010 58.318 56.287 0.034 0.000 0.935 74 K CB -0.075 32.426 32.500 0.001 0.000 0.715 74 K HN 0.665 nan 8.250 nan 0.000 0.439 75 A N -0.338 122.475 122.820 -0.011 0.000 2.194 75 A HA -0.073 4.246 4.320 -0.001 0.000 0.220 75 A C 0.553 177.864 177.584 -0.456 0.000 1.162 75 A CA 1.001 52.913 52.037 -0.209 0.000 0.674 75 A CB -0.647 18.193 19.000 -0.267 0.000 0.789 75 A HN 0.336 nan 8.150 nan 0.000 0.470 76 F N 0.201 120.068 119.950 -0.138 0.000 2.798 76 F HA 0.309 4.835 4.527 -0.001 0.000 0.333 76 F C 0.336 176.118 175.800 -0.031 0.000 1.324 76 F CA -0.309 57.607 58.000 -0.140 0.000 1.183 76 F CB 0.507 39.411 39.000 -0.160 0.000 1.132 76 F HN -0.100 nan 8.300 nan 0.000 0.521 77 S N 0.690 116.421 115.700 0.051 0.000 2.509 77 S HA 0.388 4.857 4.470 -0.001 0.000 0.297 77 S C 1.411 176.051 174.600 0.065 0.000 1.118 77 S CA -0.710 57.531 58.200 0.068 0.000 1.074 77 S CB 1.703 64.925 63.200 0.038 0.000 1.038 77 S HN 0.369 nan 8.310 nan 0.000 0.498 78 L N 1.901 123.177 121.223 0.087 0.000 2.103 78 L HA -0.253 4.086 4.340 -0.001 0.000 0.215 78 L C 2.702 179.618 176.870 0.077 0.000 1.080 78 L CA 1.809 56.704 54.840 0.092 0.000 0.764 78 L CB -0.851 41.258 42.059 0.084 0.000 0.890 78 L HN 0.827 nan 8.230 nan 0.000 0.435 79 S N -0.684 115.052 115.700 0.059 0.000 2.345 79 S HA -0.127 4.342 4.470 -0.001 0.000 0.219 79 S C 2.104 176.747 174.600 0.070 0.000 1.031 79 S CA 0.303 58.538 58.200 0.059 0.000 0.984 79 S CB -0.333 62.888 63.200 0.035 0.000 0.874 79 S HN 0.272 nan 8.310 nan 0.000 0.451 80 R N 1.311 121.832 120.500 0.035 0.000 2.139 80 R HA 0.165 4.505 4.340 -0.001 0.000 0.243 80 R C 1.217 177.544 176.300 0.044 0.000 1.145 80 R CA 0.447 56.560 56.100 0.022 0.000 0.976 80 R CB -1.294 28.974 30.300 -0.054 0.000 0.866 80 R HN 0.478 nan 8.270 nan 0.000 0.449 84 F N 2.329 122.240 119.950 -0.066 0.000 2.146 84 F HA 0.197 4.723 4.527 -0.001 0.000 0.298 84 F C 2.228 177.983 175.800 -0.075 0.000 1.096 84 F CA 2.140 60.075 58.000 -0.107 0.000 1.275 84 F CB -0.781 38.214 39.000 -0.010 0.000 1.008 84 F HN 0.269 nan 8.300 nan 0.000 0.480 85 A N 1.388 124.079 122.820 -0.215 0.000 1.851 85 A HA -0.228 4.091 4.320 -0.001 0.000 0.216 85 A C 2.353 179.769 177.584 -0.280 0.000 1.195 85 A CA 2.111 53.975 52.037 -0.287 0.000 0.622 85 A CB -0.938 18.042 19.000 -0.032 0.000 0.831 85 A HN 0.488 nan 8.150 nan 0.000 0.444 86 R N -1.086 119.316 120.500 -0.164 0.000 2.105 86 R HA -0.176 4.164 4.340 -0.001 0.000 0.239 86 R C 2.194 178.383 176.300 -0.185 0.000 1.135 86 R CA 1.498 57.521 56.100 -0.127 0.000 0.967 86 R CB -0.976 29.285 30.300 -0.065 0.000 0.861 86 R HN 0.609 nan 8.270 nan 0.000 0.442 87 C N -0.219 118.903 119.300 -0.297 0.000 2.411 87 C HA -0.144 4.316 4.460 -0.001 0.000 0.279 87 C C 2.901 177.753 174.990 -0.231 0.000 1.288 87 C CA 0.261 59.109 59.018 -0.284 0.000 1.764 87 C CB -0.858 26.665 27.740 -0.361 0.000 1.974 87 C HN 0.643 nan 8.230 nan 0.000 0.498 88 C N 0.205 119.297 119.300 -0.347 0.000 2.476 88 C HA 0.047 4.507 4.460 -0.001 0.000 0.278 88 C C 3.046 177.999 174.990 -0.062 0.000 1.274 88 C CA 1.036 59.909 59.018 -0.242 0.000 1.713 88 C CB -1.443 26.049 27.740 -0.414 0.000 2.039 88 C HN 0.699 nan 8.230 nan 0.000 0.484 89 A N 1.783 124.548 122.820 -0.092 0.000 1.834 89 A HA -0.215 4.104 4.320 -0.001 0.000 0.216 89 A C 2.333 179.909 177.584 -0.014 0.000 1.203 89 A CA 3.027 55.039 52.037 -0.043 0.000 0.621 89 A CB -1.405 17.569 19.000 -0.044 0.000 0.841 89 A HN 0.713 nan 8.150 nan 0.000 0.446 90 S N -0.780 114.911 115.700 -0.015 0.000 2.400 90 S HA -0.299 4.170 4.470 -0.001 0.000 0.234 90 S C 1.796 176.420 174.600 0.039 0.000 1.049 90 S CA 1.977 60.178 58.200 0.002 0.000 1.039 90 S CB -0.957 62.240 63.200 -0.004 0.000 0.856 90 S HN 0.676 nan 8.310 nan 0.000 0.465 91 F N 2.877 122.771 119.950 -0.094 0.000 2.065 91 F HA 0.010 4.536 4.527 -0.001 0.000 0.298 91 F C 1.922 177.682 175.800 -0.067 0.000 1.112 91 F CA 1.579 59.528 58.000 -0.085 0.000 1.212 91 F CB -0.347 38.593 39.000 -0.100 0.000 0.975 91 F HN 0.053 nan 8.300 nan 0.000 0.476 92 K N 1.257 121.543 120.400 -0.191 0.000 2.504 92 K HA 0.035 4.354 4.320 -0.001 0.000 0.199 92 K C -0.147 176.357 176.600 -0.160 0.000 1.028 92 K CA 0.068 56.181 56.287 -0.291 0.000 1.164 92 K CB -0.511 31.899 32.500 -0.150 0.000 0.877 92 K HN 0.375 nan 8.250 nan 0.000 0.508 93 K N 1.265 121.595 120.400 -0.118 0.000 3.653 93 K HA -0.226 4.093 4.320 -0.001 0.000 0.275 93 K C -0.628 175.944 176.600 -0.047 0.000 0.962 93 K CA 0.957 57.201 56.287 -0.072 0.000 0.773 93 K CB -0.775 31.677 32.500 -0.080 0.000 1.463 93 K HN 0.219 nan 8.250 nan 0.000 0.450 94 K N -0.534 119.845 120.400 -0.034 0.000 2.469 94 K HA 0.494 4.813 4.320 -0.001 0.000 0.268 94 K C -0.444 176.148 176.600 -0.014 0.000 1.027 94 K CA -0.926 55.348 56.287 -0.021 0.000 0.893 94 K CB 2.129 34.617 32.500 -0.020 0.000 1.460 94 K HN 0.060 nan 8.250 nan 0.000 0.449 95 T N 0.402 114.953 114.554 -0.005 0.000 2.887 95 T HA 0.648 4.997 4.350 -0.001 0.000 0.288 95 T C -1.422 173.282 174.700 0.007 0.000 1.021 95 T CA -0.750 61.351 62.100 0.003 0.000 1.000 95 T CB 0.771 69.647 68.868 0.013 0.000 1.034 95 T HN 0.523 nan 8.240 nan 0.000 0.467 96 I N 5.009 125.584 120.570 0.008 0.000 2.478 96 I HA 0.514 4.683 4.170 -0.001 0.000 0.287 96 I C -1.301 174.835 176.117 0.031 0.000 1.042 96 I CA -0.439 60.867 61.300 0.012 0.000 1.067 96 I CB 1.129 39.123 38.000 -0.009 0.000 1.233 96 I HN 0.862 nan 8.210 nan 0.000 0.431 97 D N 3.666 124.091 120.400 0.043 0.000 2.812 97 D HA 0.197 4.837 4.640 -0.001 0.000 0.318 97 D C -0.884 175.414 176.300 -0.004 0.000 1.234 97 D CA -0.703 53.334 54.000 0.062 0.000 0.989 97 D CB 1.055 41.948 40.800 0.154 0.000 1.442 97 D HN 0.496 nan 8.370 nan 0.000 0.537 98 N N -1.378 117.256 118.700 -0.110 0.000 2.295 98 N HA 0.181 4.921 4.740 -0.001 0.000 0.221 98 N C -0.381 174.738 175.510 -0.652 0.000 1.129 98 N CA 0.057 52.893 53.050 -0.356 0.000 0.836 98 N CB 0.273 38.495 38.487 -0.443 0.000 1.040 98 N HN 0.278 nan 8.380 nan 0.000 0.494 99 Y N 0.069 120.378 120.300 0.015 0.000 3.034 99 Y HA 0.270 4.819 4.550 -0.001 0.000 0.139 99 Y C 1.765 177.671 175.900 0.010 0.000 0.876 99 Y CA -0.499 57.608 58.100 0.012 0.000 1.866 99 Y CB 0.070 38.536 38.460 0.010 0.000 1.273 99 Y HN -0.141 nan 8.280 nan 0.000 0.317 100 E N 0.655 120.979 120.200 0.207 0.000 2.216 100 E HA 0.007 4.356 4.350 -0.001 0.000 0.192 100 E C -0.363 176.276 176.600 0.066 0.000 0.988 100 E CA 0.783 57.246 56.400 0.105 0.000 0.834 100 E CB -0.201 29.549 29.700 0.083 0.000 0.772 100 E HN 0.437 nan 8.360 nan 0.000 0.479 101 N N 1.705 120.445 118.700 0.067 0.000 2.990 101 N HA 0.123 4.863 4.740 -0.001 0.000 0.288 101 N C -2.078 173.447 175.510 0.025 0.000 1.624 101 N CA -0.955 52.119 53.050 0.039 0.000 0.961 101 N CB 1.564 40.073 38.487 0.037 0.000 1.259 101 N HN 0.074 nan 8.380 nan 0.000 0.489 102 P HA 0.072 nan 4.420 nan 0.000 0.222 102 P C 0.602 177.905 177.300 0.006 0.000 1.157 102 P CA 0.494 63.591 63.100 -0.005 0.000 0.816 102 P CB 1.113 32.800 31.700 -0.022 0.000 0.813 103 I N 0.526 121.102 120.570 0.010 0.000 2.499 103 I HA 0.313 4.483 4.170 -0.001 0.000 0.296 103 I C 0.189 176.314 176.117 0.013 0.000 0.992 103 I CA -0.891 60.417 61.300 0.014 0.000 1.297 103 I CB 1.276 39.283 38.000 0.013 0.000 1.410 103 I HN -0.146 nan 8.210 nan 0.000 0.507 104 L N 4.149 125.380 121.223 0.015 0.000 2.465 104 L HA 0.618 4.957 4.340 -0.001 0.000 0.257 104 L C -1.245 175.632 176.870 0.012 0.000 0.988 104 L CA 0.091 54.936 54.840 0.008 0.000 0.827 104 L CB 2.445 44.501 42.059 -0.005 0.000 1.397 104 L HN 0.529 nan 8.230 nan 0.000 0.410 105 S N 1.784 117.489 115.700 0.009 0.000 2.619 105 S HA 0.855 5.324 4.470 -0.001 0.000 0.280 105 S C -0.997 173.609 174.600 0.011 0.000 1.150 105 S CA -0.353 57.857 58.200 0.016 0.000 0.978 105 S CB 1.627 64.841 63.200 0.023 0.000 1.041 105 S HN 0.896 nan 8.310 nan 0.000 0.485 106 S N 2.731 118.442 115.700 0.017 0.000 3.003 106 S HA 0.692 5.161 4.470 -0.001 0.000 0.313 106 S C -1.776 172.861 174.600 0.062 0.000 1.230 106 S CA -0.622 57.598 58.200 0.033 0.000 0.977 106 S CB 0.676 63.893 63.200 0.029 0.000 1.340 106 S HN 0.718 nan 8.310 nan 0.000 0.608 107 N N -0.542 118.240 118.700 0.137 0.000 2.774 107 N HA 0.638 5.377 4.740 -0.001 0.000 0.264 107 N C -1.513 174.068 175.510 0.118 0.000 1.415 107 N CA -0.766 52.373 53.050 0.148 0.000 0.815 107 N CB 0.915 39.520 38.487 0.197 0.000 1.514 107 N HN 0.473 nan 8.380 nan 0.000 0.523 108 L N 0.318 121.556 121.223 0.025 0.000 2.416 108 L HA 0.570 4.909 4.340 -0.001 0.000 0.263 108 L C 1.486 178.200 176.870 -0.261 0.000 1.065 108 L CA -0.785 53.989 54.840 -0.109 0.000 0.798 108 L CB 0.662 42.710 42.059 -0.018 0.000 1.267 108 L HN 0.776 nan 8.230 nan 0.000 0.467 109 A N 0.321 122.927 122.820 -0.357 0.000 1.958 109 A HA -0.242 4.078 4.320 -0.001 0.000 0.221 109 A C 1.729 179.229 177.584 -0.141 0.000 1.178 109 A CA 2.382 54.204 52.037 -0.358 0.000 0.642 109 A CB -0.852 18.009 19.000 -0.232 0.000 0.816 109 A HN 0.913 nan 8.150 nan 0.000 0.453 110 N N -2.427 116.227 118.700 -0.077 0.000 2.353 110 N HA 0.234 4.973 4.740 -0.001 0.000 0.185 110 N C 0.966 176.464 175.510 -0.020 0.000 1.098 110 N CA 0.547 53.575 53.050 -0.035 0.000 0.872 110 N CB 0.299 38.771 38.487 -0.024 0.000 0.970 110 N HN 0.601 nan 8.380 nan 0.000 0.467 111 G N 0.804 109.604 108.800 0.000 0.000 2.229 111 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.189 111 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.189 111 G C -0.361 174.548 174.900 0.014 0.000 1.000 111 G CA -0.544 44.560 45.100 0.006 0.000 0.663 111 G HN 0.250 nan 8.290 nan 0.000 0.493 112 E N 1.551 121.761 120.200 0.016 0.000 2.360 112 E HA 0.496 4.846 4.350 -0.001 0.000 0.269 112 E C 0.851 177.469 176.600 0.030 0.000 1.022 112 E CA -0.153 56.260 56.400 0.022 0.000 0.887 112 E CB 0.426 30.137 29.700 0.018 0.000 0.990 112 E HN 0.410 nan 8.360 nan 0.000 0.426 113 R N 1.473 121.992 120.500 0.032 0.000 2.537 113 R HA 0.227 4.567 4.340 -0.001 0.000 0.280 113 R C -0.635 175.686 176.300 0.033 0.000 1.058 113 R CA -0.141 55.981 56.100 0.036 0.000 1.057 113 R CB 0.381 30.704 30.300 0.039 0.000 0.973 113 R HN 0.220 nan 8.270 nan 0.000 0.438 114 V N 2.773 122.707 119.914 0.033 0.000 2.656 114 V HA 0.181 4.300 4.120 -0.001 0.000 0.307 114 V C -0.609 175.505 176.094 0.033 0.000 1.051 114 V CA -0.833 61.484 62.300 0.030 0.000 0.893 114 V CB 1.871 33.710 31.823 0.027 0.000 0.999 114 V HN 0.599 nan 8.190 nan 0.000 0.426 115 Q N 3.923 123.749 119.800 0.045 0.000 2.339 115 Q HA 0.642 4.981 4.340 -0.001 0.000 0.268 115 Q C -1.356 174.684 176.000 0.066 0.000 1.027 115 Q CA 0.003 55.835 55.803 0.049 0.000 0.759 115 Q CB 1.380 30.149 28.738 0.052 0.000 1.244 115 Q HN 0.729 nan 8.270 nan 0.000 0.464 116 I N 3.784 124.388 120.570 0.056 0.000 2.433 116 I HA 0.565 4.734 4.170 -0.001 0.000 0.292 116 I C -0.763 175.391 176.117 0.062 0.000 1.001 116 I CA -1.178 60.169 61.300 0.078 0.000 1.119 116 I CB 1.925 39.960 38.000 0.058 0.000 1.289 116 I HN 0.273 nan 8.210 nan 0.000 0.438 117 V N 7.003 126.963 119.914 0.076 0.000 2.656 117 V HA 0.559 4.678 4.120 -0.001 0.000 0.307 117 V C -0.139 175.988 176.094 0.056 0.000 1.051 117 V CA -0.513 61.818 62.300 0.051 0.000 0.893 117 V CB 2.233 34.079 31.823 0.039 0.000 0.999 117 V HN 0.514 nan 8.190 nan 0.000 0.426 118 L N 1.422 122.663 121.223 0.031 0.000 2.257 118 L HA 0.614 4.953 4.340 -0.001 0.000 0.257 118 L C 0.343 177.209 176.870 -0.006 0.000 1.033 118 L CA -0.735 54.119 54.840 0.023 0.000 0.835 118 L CB 2.139 44.208 42.059 0.015 0.000 1.398 118 L HN 0.615 nan 8.230 nan 0.000 0.429 119 S N 1.088 116.777 115.700 -0.018 0.000 2.579 119 S HA 0.178 4.647 4.470 -0.001 0.000 0.275 119 S C -1.607 172.941 174.600 -0.086 0.000 1.345 119 S CA -0.949 57.226 58.200 -0.041 0.000 1.031 119 S CB 0.719 63.896 63.200 -0.039 0.000 0.892 119 S HN 0.485 nan 8.310 nan 0.000 0.529 120 P HA 0.056 nan 4.420 nan 0.000 0.245 120 P C 1.015 178.295 177.300 -0.033 0.000 1.212 120 P CA 0.302 63.368 63.100 -0.056 0.000 0.774 120 P CB 0.033 31.698 31.700 -0.059 0.000 0.999 121 V N 0.195 120.092 119.914 -0.028 0.000 2.591 121 V HA -0.059 4.061 4.120 -0.001 0.000 0.249 121 V C 1.702 177.788 176.094 -0.013 0.000 1.053 121 V CA 1.901 64.191 62.300 -0.016 0.000 1.068 121 V CB -1.368 30.449 31.823 -0.010 0.000 0.689 121 V HN 0.329 nan 8.190 nan 0.000 0.462 122 T N -3.014 111.534 114.554 -0.010 0.000 2.874 122 T HA 0.340 4.689 4.350 -0.001 0.000 0.281 122 T C 1.148 175.840 174.700 -0.013 0.000 0.994 122 T CA 0.167 62.262 62.100 -0.008 0.000 1.015 122 T CB 1.882 70.754 68.868 0.006 0.000 1.028 122 T HN -0.120 nan 8.240 nan 0.000 0.523 123 V N 1.485 121.389 119.914 -0.017 0.000 2.370 123 V HA -0.136 3.983 4.120 -0.001 0.000 0.252 123 V C 0.783 176.870 176.094 -0.012 0.000 1.068 123 V CA 2.706 64.995 62.300 -0.018 0.000 1.061 123 V CB -1.351 30.458 31.823 -0.023 0.000 0.656 123 V HN 1.161 nan 8.190 nan 0.000 0.455 124 N N -1.739 116.957 118.700 -0.006 0.000 3.204 124 N HA 0.216 4.956 4.740 -0.001 0.000 0.285 124 N C -0.092 175.421 175.510 0.004 0.000 1.536 124 N CA -0.051 52.998 53.050 -0.002 0.000 0.832 124 N CB 0.260 38.748 38.487 0.003 0.000 1.645 124 N HN 0.018 nan 8.380 nan 0.000 0.586 125 D N -1.315 119.089 120.400 0.006 0.000 2.363 125 D HA -0.050 4.589 4.640 -0.001 0.000 0.226 125 D C -0.118 176.201 176.300 0.032 0.000 1.020 125 D CA 0.739 54.745 54.000 0.010 0.000 0.892 125 D CB -0.117 40.686 40.800 0.006 0.000 0.900 125 D HN 0.743 nan 8.370 nan 0.000 0.531 126 E N -0.659 119.564 120.200 0.040 0.000 2.583 126 E HA 0.100 4.450 4.350 -0.001 0.000 0.213 126 E C -0.287 176.363 176.600 0.082 0.000 0.989 126 E CA -0.064 56.374 56.400 0.063 0.000 0.991 126 E CB 0.814 30.547 29.700 0.057 0.000 1.040 126 E HN 0.033 nan 8.360 nan 0.000 0.481 127 T N 1.785 116.376 114.554 0.063 0.000 2.756 127 T HA 0.456 4.805 4.350 -0.001 0.000 0.290 127 T C -0.185 174.573 174.700 0.097 0.000 0.985 127 T CA -0.231 61.907 62.100 0.063 0.000 0.955 127 T CB 0.862 69.741 68.868 0.019 0.000 0.930 127 T HN 0.013 nan 8.240 nan 0.000 0.451 128 I N 2.845 123.519 120.570 0.172 0.000 2.437 128 I HA 0.268 4.437 4.170 -0.001 0.000 0.279 128 I C 0.286 176.578 176.117 0.292 0.000 1.028 128 I CA -0.510 60.925 61.300 0.224 0.000 1.142 128 I CB 1.533 39.699 38.000 0.276 0.000 1.266 128 I HN 0.485 nan 8.210 nan 0.000 0.461 129 S N 7.469 123.281 115.700 0.188 0.000 2.465 129 S HA 0.620 5.090 4.470 -0.001 0.000 0.279 129 S C -0.471 174.266 174.600 0.229 0.000 1.201 129 S CA -0.251 58.056 58.200 0.178 0.000 1.053 129 S CB 0.198 63.444 63.200 0.077 0.000 0.953 129 S HN 0.434 nan 8.310 nan 0.000 0.488 130 I N 3.740 124.500 120.570 0.317 0.000 2.569 130 I HA 0.394 4.564 4.170 -0.001 0.000 0.296 130 I C -0.508 175.727 176.117 0.196 0.000 1.028 130 I CA -0.506 60.956 61.300 0.270 0.000 1.082 130 I CB 2.451 40.667 38.000 0.361 0.000 1.264 130 I HN 0.502 nan 8.210 nan 0.000 0.429 131 S N 6.470 122.237 115.700 0.113 0.000 2.721 131 S HA 0.552 5.022 4.470 -0.001 0.000 0.264 131 S C -0.522 174.109 174.600 0.052 0.000 1.161 131 S CA -0.444 57.817 58.200 0.101 0.000 1.113 131 S CB 0.788 64.050 63.200 0.104 0.000 1.079 131 S HN 0.321 nan 8.310 nan 0.000 0.479 132 I N 2.610 123.190 120.570 0.016 0.000 2.385 132 I HA 0.490 4.660 4.170 -0.001 0.000 0.294 132 I C 0.298 176.440 176.117 0.042 0.000 0.988 132 I CA -0.801 60.496 61.300 -0.006 0.000 1.265 132 I CB 1.248 39.192 38.000 -0.092 0.000 1.388 132 I HN 0.355 nan 8.210 nan 0.000 0.480 133 R N 6.818 127.343 120.500 0.043 0.000 2.229 133 R HA 0.418 4.757 4.340 -0.001 0.000 0.332 133 R C -0.955 175.370 176.300 0.042 0.000 0.989 133 R CA -0.418 55.713 56.100 0.052 0.000 0.842 133 R CB 0.514 30.849 30.300 0.057 0.000 1.119 133 R HN 0.468 nan 8.270 nan 0.000 0.456 134 I N 8.125 128.720 120.570 0.041 0.000 2.379 134 I HA 0.206 4.375 4.170 -0.001 0.000 0.290 134 I C -1.529 174.611 176.117 0.038 0.000 1.063 134 I CA -2.220 59.102 61.300 0.037 0.000 1.351 134 I CB 0.606 38.630 38.000 0.039 0.000 1.410 134 I HN 0.620 nan 8.210 nan 0.000 0.505 135 P HA -0.012 nan 4.420 nan 0.000 0.285 135 P C -0.011 177.314 177.300 0.041 0.000 1.282 135 P CA -0.416 62.708 63.100 0.039 0.000 0.778 135 P CB 0.613 32.334 31.700 0.034 0.000 1.222 136 S N -0.548 115.179 115.700 0.045 0.000 2.416 136 S HA 0.122 4.592 4.470 -0.001 0.000 0.302 136 S C 0.779 175.396 174.600 0.028 0.000 1.120 136 S CA -0.679 57.554 58.200 0.054 0.000 1.067 136 S CB -0.951 62.288 63.200 0.064 0.000 1.057 136 S HN 0.387 nan 8.310 nan 0.000 0.518 137 K N 2.567 122.978 120.400 0.018 0.000 2.699 137 K HA 0.308 4.627 4.320 -0.001 0.000 0.210 137 K C -0.496 176.065 176.600 -0.065 0.000 1.076 137 K CA -0.602 55.676 56.287 -0.016 0.000 1.109 137 K CB 0.297 32.791 32.500 -0.010 0.000 0.862 137 K HN 0.426 nan 8.250 nan 0.000 0.470 138 T N 0.252 114.751 114.554 -0.091 0.000 2.853 138 T HA 0.299 4.649 4.350 -0.001 0.000 0.311 138 T C -1.149 173.391 174.700 -0.265 0.000 1.307 138 T CA -0.706 61.237 62.100 -0.262 0.000 1.019 138 T CB 2.093 70.688 68.868 -0.455 0.000 1.264 138 T HN 0.070 nan 8.240 nan 0.000 0.497 139 T N 2.477 116.799 114.554 -0.388 0.000 2.930 139 T HA 0.509 4.859 4.350 -0.001 0.000 0.313 139 T C -1.298 173.235 174.700 -0.277 0.000 1.019 139 T CA -0.593 61.383 62.100 -0.207 0.000 1.004 139 T CB 0.046 68.829 68.868 -0.142 0.000 0.987 139 T HN 0.422 nan 8.240 nan 0.000 0.456 140 Y N 3.465 123.757 120.300 -0.013 0.000 2.323 140 Y HA 0.473 5.023 4.550 -0.001 0.000 0.331 140 Y C -1.960 174.043 175.900 0.172 0.000 1.092 140 Y CA -2.939 55.116 58.100 -0.076 0.000 1.150 140 Y CB 0.519 38.804 38.460 -0.292 0.000 1.200 140 Y HN 0.371 nan 8.280 nan 0.000 0.472 141 P HA -0.058 nan 4.420 nan 0.000 0.272 141 P C 0.644 178.214 177.300 0.451 0.000 1.230 141 P CA 0.136 63.417 63.100 0.302 0.000 0.788 141 P CB 1.038 32.878 31.700 0.234 0.000 0.949 142 H N 2.121 121.343 119.070 0.254 0.000 2.319 142 H HA -0.151 4.404 4.556 -0.001 0.000 0.297 142 H C 1.736 177.319 175.328 0.425 0.000 1.097 142 H CA 2.890 59.120 56.048 0.303 0.000 1.285 142 H CB -0.409 29.567 29.762 0.356 0.000 1.368 142 H HN 0.475 nan 8.280 nan 0.000 0.495 143 S N 0.362 116.315 115.700 0.422 0.000 2.392 143 S HA -0.255 4.214 4.470 -0.001 0.000 0.232 143 S C 2.172 176.924 174.600 0.254 0.000 1.041 143 S CA 1.592 59.981 58.200 0.315 0.000 1.026 143 S CB -1.412 61.952 63.200 0.274 0.000 0.845 143 S HN 0.490 nan 8.310 nan 0.000 0.465 144 F N 1.786 121.848 119.950 0.186 0.000 2.126 144 F HA -0.007 4.519 4.527 -0.001 0.000 0.299 144 F C 1.774 177.589 175.800 0.024 0.000 1.096 144 F CA 1.093 59.161 58.000 0.113 0.000 1.255 144 F CB -0.499 38.593 39.000 0.153 0.000 0.997 144 F HN 0.150 nan 8.300 nan 0.000 0.479 145 F N 0.974 120.889 119.950 -0.058 0.000 2.146 145 F HA -0.129 4.398 4.527 -0.001 0.000 0.298 145 F C 2.403 178.123 175.800 -0.134 0.000 1.096 145 F CA 1.783 59.653 58.000 -0.218 0.000 1.275 145 F CB -0.863 37.895 39.000 -0.403 0.000 1.008 145 F HN 0.018 nan 8.300 nan 0.000 0.480 146 E N -0.110 120.160 120.200 0.118 0.000 2.072 146 E HA -0.205 4.144 4.350 -0.001 0.000 0.191 146 E C 2.065 178.705 176.600 0.068 0.000 0.985 146 E CA 1.322 57.839 56.400 0.195 0.000 0.801 146 E CB -0.224 29.596 29.700 0.201 0.000 0.750 146 E HN 0.499 nan 8.360 nan 0.000 0.452 147 E N 0.691 120.871 120.200 -0.033 0.000 2.051 147 E HA -0.174 4.175 4.350 -0.001 0.000 0.192 147 E C 1.893 178.387 176.600 -0.177 0.000 0.991 147 E CA 0.810 57.148 56.400 -0.103 0.000 0.799 147 E CB 0.071 29.678 29.700 -0.156 0.000 0.748 147 E HN 0.171 nan 8.360 nan 0.000 0.449 148 Q N -0.341 119.260 119.800 -0.331 0.000 2.515 148 Q HA 0.006 4.345 4.340 -0.001 0.000 0.214 148 Q C 0.515 176.431 176.000 -0.140 0.000 0.971 148 Q CA 0.789 56.399 55.803 -0.322 0.000 0.952 148 Q CB 0.465 28.875 28.738 -0.548 0.000 0.999 148 Q HN 0.395 nan 8.270 nan 0.000 0.524 149 G N 1.559 110.329 108.800 -0.050 0.000 2.351 149 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.297 149 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.297 149 G C 0.078 175.000 174.900 0.036 0.000 1.054 149 G CA 0.281 45.390 45.100 0.016 0.000 1.123 149 G HN 0.463 nan 8.290 nan 0.000 0.512 150 F N -0.059 119.827 119.950 -0.106 0.000 2.293 150 F HA 0.240 4.766 4.527 -0.001 0.000 0.297 150 F C 1.870 177.476 175.800 -0.323 0.000 1.089 150 F CA 1.142 58.994 58.000 -0.247 0.000 1.377 150 F CB 0.244 39.052 39.000 -0.321 0.000 1.051 150 F HN 0.328 nan 8.300 nan 0.000 0.511 151 Y N -0.573 119.790 120.300 0.104 0.000 2.658 151 Y HA 0.221 4.770 4.550 -0.001 0.000 0.276 151 Y C 1.293 177.171 175.900 -0.037 0.000 1.167 151 Y CA -0.425 57.673 58.100 -0.004 0.000 1.230 151 Y CB -0.908 37.585 38.460 0.055 0.000 1.144 151 Y HN -0.038 nan 8.280 nan 0.000 0.529 152 N N 0.260 118.994 118.700 0.056 0.000 2.331 152 N HA -0.040 4.699 4.740 -0.001 0.000 0.180 152 N C 1.398 176.906 175.510 -0.004 0.000 1.019 152 N CA 1.023 54.088 53.050 0.025 0.000 0.881 152 N CB -0.056 38.431 38.487 0.001 0.000 0.972 152 N HN 0.401 nan 8.380 nan 0.000 0.435 153 L N 0.011 121.215 121.223 -0.033 0.000 2.492 153 L HA 0.129 4.468 4.340 -0.001 0.000 0.223 153 L C 0.262 177.130 176.870 -0.003 0.000 1.132 153 L CA 0.118 54.941 54.840 -0.030 0.000 0.850 153 L CB -0.192 41.834 42.059 -0.055 0.000 0.966 153 L HN 0.029 nan 8.230 nan 0.000 0.454 154 L N 0.427 121.659 121.223 0.015 0.000 2.395 154 L HA 0.081 4.420 4.340 -0.001 0.000 0.269 154 L C 0.944 177.828 176.870 0.023 0.000 1.133 154 L CA -0.401 54.461 54.840 0.036 0.000 0.812 154 L CB 0.821 42.917 42.059 0.061 0.000 1.125 154 L HN 0.093 nan 8.230 nan 0.000 0.452 155 D N -0.666 119.749 120.400 0.024 0.000 2.327 155 D HA -0.119 4.520 4.640 -0.001 0.000 0.205 155 D C 0.613 176.914 176.300 0.002 0.000 0.989 155 D CA 0.291 54.299 54.000 0.013 0.000 0.873 155 D CB -0.195 40.616 40.800 0.019 0.000 0.955 155 D HN 0.620 nan 8.370 nan 0.000 0.515 156 N N 0.400 119.101 118.700 0.001 0.000 2.994 156 N HA 0.105 4.844 4.740 -0.001 0.000 0.306 156 N C 0.883 176.344 175.510 -0.081 0.000 1.348 156 N CA -0.441 52.592 53.050 -0.028 0.000 1.109 156 N CB 0.806 39.289 38.487 -0.006 0.000 1.415 156 N HN -0.007 nan 8.380 nan 0.000 0.529 157 K N 1.647 122.013 120.400 -0.057 0.000 2.009 157 K HA -0.202 4.117 4.320 -0.001 0.000 0.210 157 K C 1.422 177.929 176.600 -0.154 0.000 1.049 157 K CA 1.647 57.891 56.287 -0.071 0.000 0.929 157 K CB 0.136 32.624 32.500 -0.020 0.000 0.714 157 K HN 0.373 nan 8.250 nan 0.000 0.440 158 E N 0.060 120.186 120.200 -0.123 0.000 2.107 158 E HA -0.210 4.139 4.350 -0.001 0.000 0.191 158 E C 2.179 178.667 176.600 -0.187 0.000 0.982 158 E CA 0.752 57.066 56.400 -0.145 0.000 0.809 158 E CB -0.003 29.642 29.700 -0.091 0.000 0.756 158 E HN 0.400 nan 8.360 nan 0.000 0.459 159 Q N 0.797 120.501 119.800 -0.159 0.000 2.135 159 Q HA -0.196 4.143 4.340 -0.001 0.000 0.204 159 Q C 2.069 177.904 176.000 -0.275 0.000 0.981 159 Q CA 1.506 57.216 55.803 -0.154 0.000 0.856 159 Q CB -0.057 28.628 28.738 -0.089 0.000 0.902 159 Q HN 0.235 nan 8.270 nan 0.000 0.425 160 A N 0.721 123.271 122.820 -0.451 0.000 1.872 160 A HA -0.091 4.228 4.320 -0.001 0.000 0.214 160 A C 1.970 179.051 177.584 -0.839 0.000 1.187 160 A CA 1.044 52.502 52.037 -0.965 0.000 0.614 160 A CB -0.565 17.826 19.000 -1.016 0.000 0.826 160 A HN 0.443 nan 8.150 nan 0.000 0.442 161 I N -0.098 120.025 120.570 -0.744 0.000 2.361 161 I HA -0.206 3.963 4.170 -0.001 0.000 0.251 161 I C 2.407 178.261 176.117 -0.438 0.000 1.133 161 I CA 1.367 62.234 61.300 -0.722 0.000 1.413 161 I CB -0.125 37.554 38.000 -0.534 0.000 1.073 161 I HN 0.212 nan 8.210 nan 0.000 0.424 162 S N 0.213 115.713 115.700 -0.333 0.000 2.439 162 S HA 0.095 4.564 4.470 -0.001 0.000 0.224 162 S C 2.225 176.710 174.600 -0.193 0.000 1.029 162 S CA 0.798 58.849 58.200 -0.248 0.000 0.946 162 S CB 0.008 63.105 63.200 -0.173 0.000 0.797 162 S HN 0.485 nan 8.310 nan 0.000 0.504 163 A N 1.777 124.508 122.820 -0.148 0.000 1.858 163 A HA -0.106 4.213 4.320 -0.001 0.000 0.216 163 A C 2.066 179.689 177.584 0.064 0.000 1.190 163 A CA 1.527 53.573 52.037 0.015 0.000 0.617 163 A CB -0.840 18.274 19.000 0.191 0.000 0.827 163 A HN 0.428 nan 8.150 nan 0.000 0.443 164 I N -0.134 120.504 120.570 0.114 0.000 2.118 164 I HA -0.270 3.899 4.170 -0.001 0.000 0.241 164 I C 2.253 178.286 176.117 -0.141 0.000 1.070 164 I CA 2.050 63.439 61.300 0.148 0.000 1.327 164 I CB -0.359 37.812 38.000 0.285 0.000 1.034 164 I HN 0.311 nan 8.210 nan 0.000 0.405 165 K N 0.195 120.331 120.400 -0.439 0.000 1.991 165 K HA -0.217 4.103 4.320 -0.001 0.000 0.212 165 K C 1.844 178.250 176.600 -0.324 0.000 1.049 165 K CA 2.375 58.201 56.287 -0.769 0.000 0.932 165 K CB -0.457 31.494 32.500 -0.916 0.000 0.717 165 K HN 0.394 nan 8.250 nan 0.000 0.441 166 D N -0.278 120.000 120.400 -0.203 0.000 2.097 166 D HA -0.110 4.529 4.640 -0.001 0.000 0.195 166 D C 1.911 178.193 176.300 -0.030 0.000 0.989 166 D CA 1.432 55.378 54.000 -0.090 0.000 0.827 166 D CB -0.406 40.352 40.800 -0.071 0.000 0.966 166 D HN 0.349 nan 8.370 nan 0.000 0.456 167 G N 0.901 109.696 108.800 -0.009 0.000 2.514 167 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.217 167 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.217 167 G C 1.640 176.566 174.900 0.043 0.000 1.198 167 G CA 0.590 45.708 45.100 0.030 0.000 0.780 167 G HN 0.248 nan 8.290 nan 0.000 0.565 168 I N 1.523 122.126 120.570 0.055 0.000 2.335 168 I HA -0.233 3.936 4.170 -0.001 0.000 0.251 168 I C 3.205 179.376 176.117 0.090 0.000 1.129 168 I CA 0.918 62.267 61.300 0.083 0.000 1.402 168 I CB -0.118 37.953 38.000 0.120 0.000 1.069 168 I HN 0.277 nan 8.210 nan 0.000 0.424 169 A N 0.553 123.421 122.820 0.080 0.000 2.015 169 A HA -0.120 4.199 4.320 -0.001 0.000 0.219 169 A C 1.952 179.571 177.584 0.058 0.000 1.163 169 A CA 1.146 53.233 52.037 0.084 0.000 0.646 169 A CB -0.354 18.685 19.000 0.065 0.000 0.806 169 A HN 0.380 nan 8.150 nan 0.000 0.448 170 I N -1.360 119.236 120.570 0.043 0.000 3.728 170 I HA 0.171 4.340 4.170 -0.001 0.000 0.307 170 I C 1.419 177.557 176.117 0.036 0.000 1.276 170 I CA 1.030 62.349 61.300 0.032 0.000 1.285 170 I CB -1.448 36.564 38.000 0.020 0.000 1.038 170 I HN 0.460 nan 8.210 nan 0.000 0.445 171 G N 2.323 111.152 108.800 0.049 0.000 2.325 171 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.248 171 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.248 171 G C 0.172 175.104 174.900 0.053 0.000 1.108 171 G CA -0.299 44.833 45.100 0.053 0.000 0.881 171 G HN 0.217 nan 8.290 nan 0.000 0.494 172 K N -0.030 120.404 120.400 0.057 0.000 2.102 172 K HA 0.289 4.608 4.320 -0.001 0.000 0.244 172 K C 0.334 176.983 176.600 0.082 0.000 1.021 172 K CA -0.710 55.612 56.287 0.058 0.000 0.913 172 K CB 0.516 33.046 32.500 0.051 0.000 1.062 172 K HN 0.250 nan 8.250 nan 0.000 0.485 173 N N 1.201 119.958 118.700 0.095 0.000 2.414 173 N HA 0.141 4.880 4.740 -0.001 0.000 0.256 173 N C -0.962 174.634 175.510 0.143 0.000 1.029 173 N CA -0.174 52.959 53.050 0.138 0.000 0.948 173 N CB 1.564 40.139 38.487 0.147 0.000 1.102 173 N HN 0.185 nan 8.380 nan 0.000 0.496 174 V N 4.505 124.504 119.914 0.141 0.000 2.656 174 V HA 0.587 4.706 4.120 -0.001 0.000 0.307 174 V C -0.785 175.382 176.094 0.121 0.000 1.051 174 V CA -0.687 61.683 62.300 0.116 0.000 0.893 174 V CB 1.743 33.624 31.823 0.097 0.000 0.999 174 V HN 0.470 nan 8.190 nan 0.000 0.426 175 I N 6.125 126.752 120.570 0.096 0.000 2.465 175 I HA 0.514 4.683 4.170 -0.001 0.000 0.291 175 I C -0.865 175.284 176.117 0.053 0.000 1.014 175 I CA -0.955 60.385 61.300 0.066 0.000 1.093 175 I CB 2.257 40.279 38.000 0.038 0.000 1.267 175 I HN 0.330 nan 8.210 nan 0.000 0.431 176 V N 5.534 125.484 119.914 0.060 0.000 2.357 176 V HA 0.388 4.507 4.120 -0.001 0.000 0.284 176 V C -0.043 176.045 176.094 -0.010 0.000 1.018 176 V CA -0.479 61.867 62.300 0.077 0.000 0.841 176 V CB 1.179 33.113 31.823 0.184 0.000 0.991 176 V HN 0.969 nan 8.190 nan 0.000 0.437 177 C N 2.435 121.698 119.300 -0.062 0.000 2.913 177 C HA 1.121 5.580 4.460 -0.001 0.000 0.322 177 C C 0.413 175.219 174.990 -0.306 0.000 1.292 177 C CA -0.171 58.775 59.018 -0.120 0.000 1.649 177 C CB 1.112 28.826 27.740 -0.043 0.000 2.139 177 C HN 1.430 nan 8.230 nan 0.000 0.475 178 G N -0.455 108.143 108.800 -0.337 0.000 2.356 178 G HA2 0.552 4.511 3.960 -0.001 0.000 0.288 178 G HA3 0.552 4.511 3.960 -0.001 0.000 0.288 178 G C -0.397 174.261 174.900 -0.403 0.000 1.302 178 G CA 0.002 44.781 45.100 -0.535 0.000 0.887 178 G HN 1.659 nan 8.290 nan 0.000 0.521 179 G N -1.160 107.401 108.800 -0.397 0.000 2.621 179 G HA2 0.532 4.491 3.960 -0.001 0.000 0.271 179 G HA3 0.532 4.491 3.960 -0.001 0.000 0.271 179 G C 0.353 175.074 174.900 -0.299 0.000 1.236 179 G CA 0.548 45.472 45.100 -0.292 0.000 0.958 179 G HN 1.000 nan 8.290 nan 0.000 0.512 180 T N 0.090 114.595 114.554 -0.082 0.000 2.867 180 T HA 0.384 4.734 4.350 -0.001 0.000 0.297 180 T C 1.477 176.169 174.700 -0.013 0.000 0.989 180 T CA 1.390 63.506 62.100 0.026 0.000 1.159 180 T CB 0.643 69.630 68.868 0.198 0.000 0.928 180 T HN 1.761 nan 8.240 nan 0.000 0.538 181 G N 2.681 111.469 108.800 -0.019 0.000 2.155 181 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.257 181 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.257 181 G C 1.167 176.039 174.900 -0.047 0.000 0.983 181 G CA 0.735 45.824 45.100 -0.018 0.000 0.676 181 G HN 1.035 nan 8.290 nan 0.000 0.528 182 S N -0.603 115.038 115.700 -0.098 0.000 2.507 182 S HA 0.352 4.821 4.470 -0.001 0.000 0.235 182 S C 2.123 176.700 174.600 -0.040 0.000 0.988 182 S CA 1.388 59.513 58.200 -0.126 0.000 0.944 182 S CB -0.060 62.991 63.200 -0.249 0.000 0.762 182 S HN 2.395 nan 8.310 nan 0.000 0.526 183 G N 1.026 109.832 108.800 0.010 0.000 2.131 183 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.201 183 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.201 183 G C 0.606 175.601 174.900 0.158 0.000 1.000 183 G CA 0.263 45.426 45.100 0.106 0.000 0.680 183 G HN 0.519 nan 8.290 nan 0.000 0.514 184 K N -0.359 120.086 120.400 0.074 0.000 1.984 184 K HA -0.041 4.278 4.320 -0.001 0.000 0.209 184 K C 2.595 179.268 176.600 0.123 0.000 1.046 184 K CA 1.823 58.166 56.287 0.093 0.000 0.934 184 K CB -0.439 32.059 32.500 -0.003 0.000 0.717 184 K HN 0.281 nan 8.250 nan 0.000 0.438 185 T N 1.212 115.812 114.554 0.076 0.000 2.665 185 T HA -0.166 4.183 4.350 -0.001 0.000 0.268 185 T C 1.993 176.737 174.700 0.073 0.000 1.035 185 T CA 2.057 64.190 62.100 0.056 0.000 1.151 185 T CB -0.545 68.352 68.868 0.049 0.000 0.862 185 T HN 0.313 nan 8.240 nan 0.000 0.438 186 T N 0.990 115.632 114.554 0.147 0.000 2.684 186 T HA -0.146 4.204 4.350 -0.001 0.000 0.267 186 T C 1.622 176.422 174.700 0.167 0.000 1.036 186 T CA 1.457 63.698 62.100 0.236 0.000 1.148 186 T CB -0.578 68.512 68.868 0.370 0.000 0.863 186 T HN 0.439 nan 8.240 nan 0.000 0.436 187 Y N 2.850 123.118 120.300 -0.054 0.000 2.097 187 Y HA -0.152 4.398 4.550 -0.001 0.000 0.282 187 Y C 2.175 177.896 175.900 -0.298 0.000 1.152 187 Y CA 1.154 58.975 58.100 -0.466 0.000 1.136 187 Y CB -0.705 37.577 38.460 -0.296 0.000 0.975 187 Y HN 0.373 nan 8.280 nan 0.000 0.498 188 I N -1.489 118.964 120.570 -0.195 0.000 2.361 188 I HA -0.255 3.915 4.170 -0.001 0.000 0.251 188 I C 2.014 177.989 176.117 -0.238 0.000 1.133 188 I CA 1.772 62.928 61.300 -0.241 0.000 1.413 188 I CB -0.609 37.341 38.000 -0.083 0.000 1.073 188 I HN 0.084 nan 8.210 nan 0.000 0.424 189 K N 1.658 121.951 120.400 -0.178 0.000 2.147 189 K HA -0.119 4.200 4.320 -0.001 0.000 0.205 189 K C 2.450 178.955 176.600 -0.159 0.000 1.049 189 K CA 1.880 58.069 56.287 -0.164 0.000 0.936 189 K CB -0.173 32.268 32.500 -0.097 0.000 0.722 189 K HN 0.644 nan 8.250 nan 0.000 0.446 190 S N 1.233 116.817 115.700 -0.194 0.000 2.388 190 S HA -0.022 4.447 4.470 -0.001 0.000 0.223 190 S C 1.337 175.832 174.600 -0.175 0.000 1.034 190 S CA -0.009 58.113 58.200 -0.130 0.000 0.963 190 S CB -0.739 62.380 63.200 -0.135 0.000 0.827 190 S HN 0.342 nan 8.310 nan 0.000 0.481 194 F N 1.641 121.575 119.950 -0.028 0.000 2.663 194 F HA 0.393 4.920 4.527 -0.001 0.000 0.299 194 F C 0.460 176.277 175.800 0.028 0.000 1.143 194 F CA 0.124 58.103 58.000 -0.035 0.000 1.387 194 F CB 0.260 39.210 39.000 -0.083 0.000 1.019 194 F HN -0.156 nan 8.300 nan 0.000 0.523 195 I N 2.214 122.891 120.570 0.179 0.000 2.339 195 I HA 0.292 4.461 4.170 -0.001 0.000 0.290 195 I C -2.286 173.999 176.117 0.280 0.000 0.994 195 I CA -2.435 58.995 61.300 0.216 0.000 1.191 195 I CB 1.284 39.388 38.000 0.172 0.000 1.343 195 I HN -0.215 nan 8.210 nan 0.000 0.458 196 P HA -0.113 nan 4.420 nan 0.000 0.259 196 P C 0.248 177.661 177.300 0.189 0.000 1.163 196 P CA 0.217 63.397 63.100 0.134 0.000 0.760 196 P CB 0.342 32.104 31.700 0.102 0.000 0.762 197 K N 2.397 122.800 120.400 0.005 0.000 2.520 197 K HA -0.189 4.130 4.320 -0.001 0.000 0.197 197 K C 0.607 177.250 176.600 0.072 0.000 1.043 197 K CA 1.565 57.767 56.287 -0.141 0.000 0.944 197 K CB -0.253 32.145 32.500 -0.170 0.000 0.770 197 K HN 0.313 nan 8.250 nan 0.000 0.480 198 E N 1.284 121.550 120.200 0.109 0.000 2.478 198 E HA 0.040 4.389 4.350 -0.001 0.000 0.194 198 E C -0.368 176.317 176.600 0.141 0.000 1.045 198 E CA 0.177 56.641 56.400 0.106 0.000 0.868 198 E CB 0.249 29.989 29.700 0.067 0.000 0.885 198 E HN 0.318 nan 8.360 nan 0.000 0.505 199 E N 1.588 121.909 120.200 0.202 0.000 2.344 199 E HA 0.052 4.402 4.350 -0.001 0.000 0.270 199 E C 0.001 176.698 176.600 0.161 0.000 1.021 199 E CA -0.139 56.357 56.400 0.160 0.000 0.887 199 E CB 0.931 30.717 29.700 0.142 0.000 0.997 199 E HN 0.073 nan 8.360 nan 0.000 0.429 200 R N 3.825 124.390 120.500 0.108 0.000 2.267 200 R HA 0.280 4.620 4.340 -0.001 0.000 0.319 200 R C -0.508 175.845 176.300 0.088 0.000 1.067 200 R CA -0.193 55.964 56.100 0.095 0.000 0.936 200 R CB 0.248 30.584 30.300 0.060 0.000 1.006 200 R HN 0.452 nan 8.270 nan 0.000 0.452 201 I N 6.119 126.753 120.570 0.107 0.000 2.441 201 I HA 0.369 4.538 4.170 -0.001 0.000 0.295 201 I C -0.202 175.998 176.117 0.139 0.000 0.994 201 I CA -0.824 60.547 61.300 0.119 0.000 1.144 201 I CB 1.964 40.055 38.000 0.152 0.000 1.314 201 I HN 0.524 nan 8.210 nan 0.000 0.445 202 I N 4.748 125.388 120.570 0.117 0.000 2.465 202 I HA 0.333 4.502 4.170 -0.001 0.000 0.291 202 I C -0.273 175.909 176.117 0.108 0.000 1.014 202 I CA -0.365 60.991 61.300 0.092 0.000 1.093 202 I CB 2.222 40.246 38.000 0.039 0.000 1.267 202 I HN 0.597 nan 8.210 nan 0.000 0.431 203 S N 6.697 122.470 115.700 0.120 0.000 2.503 203 S HA 0.722 5.191 4.470 -0.001 0.000 0.301 203 S C -0.773 173.804 174.600 -0.039 0.000 1.087 203 S CA -0.731 57.513 58.200 0.073 0.000 1.042 203 S CB 1.769 65.061 63.200 0.153 0.000 1.043 203 S HN 0.474 nan 8.310 nan 0.000 0.489 204 I N 2.579 123.138 120.570 -0.019 0.000 2.359 204 I HA 0.427 4.596 4.170 -0.001 0.000 0.284 204 I C 0.080 176.223 176.117 0.045 0.000 1.018 204 I CA -0.242 61.065 61.300 0.011 0.000 1.173 204 I CB 1.058 39.114 38.000 0.092 0.000 1.326 204 I HN 0.725 nan 8.210 nan 0.000 0.462 205 E N 3.464 123.575 120.200 -0.149 0.000 2.355 205 E HA 0.234 4.583 4.350 -0.001 0.000 0.261 205 E C -0.340 176.047 176.600 -0.356 0.000 0.943 205 E CA -0.579 55.748 56.400 -0.122 0.000 0.806 205 E CB 2.253 31.904 29.700 -0.082 0.000 1.286 205 E HN 0.543 nan 8.360 nan 0.000 0.424 206 D N -0.779 119.422 120.400 -0.333 0.000 2.431 206 D HA 0.049 4.689 4.640 -0.001 0.000 0.227 206 D C -0.395 175.844 176.300 -0.103 0.000 1.030 206 D CA 0.688 54.332 54.000 -0.594 0.000 0.897 206 D CB 0.801 41.351 40.800 -0.417 0.000 1.058 206 D HN 0.211 nan 8.370 nan 0.000 0.500 207 T N 0.184 114.776 114.554 0.063 0.000 2.921 207 T HA 0.202 4.552 4.350 -0.001 0.000 0.297 207 T C -1.230 173.604 174.700 0.224 0.000 1.013 207 T CA -0.692 61.453 62.100 0.074 0.000 0.990 207 T CB 2.044 70.929 68.868 0.028 0.000 1.023 207 T HN 0.091 nan 8.240 nan 0.000 0.447 208 E N 2.329 122.640 120.200 0.186 0.000 2.498 208 E HA 0.009 4.358 4.350 -0.001 0.000 0.252 208 E C 0.393 177.087 176.600 0.157 0.000 1.025 208 E CA 0.811 57.401 56.400 0.316 0.000 0.938 208 E CB 0.399 30.166 29.700 0.112 0.000 0.947 208 E HN 0.707 nan 8.360 nan 0.000 0.478 209 E N 3.510 123.794 120.200 0.140 0.000 2.661 209 E HA 0.157 4.506 4.350 -0.001 0.000 0.202 209 E C 0.095 176.690 176.600 -0.009 0.000 0.911 209 E CA -0.302 56.130 56.400 0.053 0.000 1.581 209 E CB 0.300 30.027 29.700 0.046 0.000 1.667 209 E HN 0.515 nan 8.360 nan 0.000 0.911 210 I N 2.667 123.212 120.570 -0.042 0.000 2.634 210 I HA 0.054 4.224 4.170 -0.001 0.000 0.284 210 I C -0.231 175.723 176.117 -0.272 0.000 1.124 210 I CA -0.132 61.035 61.300 -0.221 0.000 1.417 210 I CB 0.853 38.653 38.000 -0.333 0.000 1.396 210 I HN -0.196 nan 8.210 nan 0.000 0.571 211 V N 6.078 125.744 119.914 -0.412 0.000 2.735 211 V HA 0.364 4.484 4.120 -0.001 0.000 0.310 211 V C -0.764 174.987 176.094 -0.572 0.000 1.061 211 V CA -0.685 61.427 62.300 -0.314 0.000 0.913 211 V CB 1.775 33.496 31.823 -0.170 0.000 1.005 211 V HN 0.339 nan 8.190 nan 0.000 0.428 212 F N 2.815 122.571 119.950 -0.323 0.000 2.293 212 F HA 0.499 5.026 4.527 -0.001 0.000 0.370 212 F C 1.187 176.799 175.800 -0.313 0.000 1.090 212 F CA -0.589 57.181 58.000 -0.384 0.000 1.133 212 F CB 1.042 39.571 39.000 -0.785 0.000 1.360 212 F HN 0.427 nan 8.300 nan 0.000 0.489 213 K N 0.883 121.086 120.400 -0.329 0.000 2.356 213 K HA 0.090 4.409 4.320 -0.001 0.000 0.195 213 K C 0.346 176.663 176.600 -0.472 0.000 1.037 213 K CA 0.557 56.569 56.287 -0.458 0.000 1.014 213 K CB 0.274 32.374 32.500 -0.668 0.000 0.815 213 K HN 0.600 nan 8.250 nan 0.000 0.507 214 H N -0.651 118.406 119.070 -0.021 0.000 2.649 214 H HA 0.240 4.795 4.556 -0.001 0.000 0.258 214 H C -0.505 174.553 175.328 -0.450 0.000 1.165 214 H CA -0.206 55.723 56.048 -0.198 0.000 1.006 214 H CB 0.348 29.944 29.762 -0.276 0.000 1.743 214 H HN 0.064 nan 8.280 nan 0.000 0.609 215 H N 0.931 120.066 119.070 0.109 0.000 3.108 215 H HA 0.206 4.761 4.556 -0.001 0.000 0.329 215 H C 0.496 175.942 175.328 0.196 0.000 0.978 215 H CA -0.325 55.814 56.048 0.152 0.000 1.413 215 H CB 2.119 31.998 29.762 0.195 0.000 1.670 215 H HN 0.095 nan 8.280 nan 0.000 0.512 216 K N 1.203 121.745 120.400 0.237 0.000 2.062 216 K HA -0.072 4.247 4.320 -0.001 0.000 0.205 216 K C 0.757 177.499 176.600 0.237 0.000 1.051 216 K CA 0.606 57.028 56.287 0.226 0.000 0.941 216 K CB 0.237 32.802 32.500 0.110 0.000 0.719 216 K HN 0.169 nan 8.250 nan 0.000 0.440 217 N N 0.635 119.451 118.700 0.193 0.000 2.415 217 N HA 0.051 4.790 4.740 -0.001 0.000 0.246 217 N C -1.246 174.344 175.510 0.133 0.000 1.078 217 N CA -0.227 52.874 53.050 0.084 0.000 0.942 217 N CB 0.049 38.575 38.487 0.065 0.000 1.140 217 N HN 0.101 nan 8.380 nan 0.000 0.501 218 Y N -0.607 119.604 120.300 -0.148 0.000 2.818 218 Y HA 0.660 5.209 4.550 -0.001 0.000 0.341 218 Y C -1.525 174.195 175.900 -0.299 0.000 1.283 218 Y CA -1.021 56.916 58.100 -0.271 0.000 1.075 218 Y CB 0.745 38.846 38.460 -0.597 0.000 1.370 218 Y HN 0.164 nan 8.280 nan 0.000 0.448 219 T N 1.555 115.989 114.554 -0.199 0.000 3.291 219 T HA 0.301 4.650 4.350 -0.001 0.000 0.344 219 T C -1.608 173.080 174.700 -0.021 0.000 1.293 219 T CA -0.888 61.095 62.100 -0.195 0.000 1.108 219 T CB 1.880 70.661 68.868 -0.144 0.000 1.231 219 T HN 0.663 nan 8.240 nan 0.000 0.474 220 Q N 2.019 121.826 119.800 0.012 0.000 2.245 220 Q HA 0.748 5.087 4.340 -0.001 0.000 0.256 220 Q C -0.901 174.993 176.000 -0.177 0.000 0.942 220 Q CA -0.771 55.017 55.803 -0.026 0.000 0.896 220 Q CB 2.019 30.822 28.738 0.109 0.000 1.272 220 Q HN 0.469 nan 8.270 nan 0.000 0.442 221 L N 2.483 123.472 121.223 -0.391 0.000 2.365 221 L HA 0.603 4.942 4.340 -0.001 0.000 0.273 221 L C -1.184 175.295 176.870 -0.652 0.000 1.000 221 L CA -0.682 53.977 54.840 -0.302 0.000 0.819 221 L CB 1.179 43.182 42.059 -0.093 0.000 1.284 221 L HN 0.554 nan 8.230 nan 0.000 0.418 222 F N 2.341 122.328 119.950 0.061 0.000 2.529 222 F HA 0.524 5.051 4.527 -0.001 0.000 0.320 222 F C -0.100 175.722 175.800 0.037 0.000 1.118 222 F CA -0.753 57.232 58.000 -0.025 0.000 0.915 222 F CB 1.690 40.647 39.000 -0.070 0.000 1.161 222 F HN 0.195 nan 8.300 nan 0.000 0.445 223 F N 0.243 120.292 119.950 0.165 0.000 2.483 223 F HA 1.008 5.535 4.527 -0.001 0.000 0.329 223 F C -0.019 175.837 175.800 0.093 0.000 1.064 223 F CA -1.643 56.416 58.000 0.098 0.000 0.986 223 F CB 1.777 40.809 39.000 0.055 0.000 1.218 223 F HN 0.699 nan 8.300 nan 0.000 0.484 224 G N 0.327 109.283 108.800 0.259 0.000 2.146 224 G HA2 0.548 4.507 3.960 -0.001 0.000 0.261 224 G HA3 0.548 4.507 3.960 -0.001 0.000 0.261 224 G C -0.439 174.506 174.900 0.075 0.000 1.745 224 G CA 0.020 45.199 45.100 0.131 0.000 0.905 224 G HN 2.062 nan 8.290 nan 0.000 0.746 225 G N 2.260 111.098 108.800 0.063 0.000 2.596 225 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.258 225 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.258 225 G C 1.192 176.115 174.900 0.039 0.000 1.207 225 G CA 0.734 45.849 45.100 0.025 0.000 0.954 225 G HN 1.157 nan 8.290 nan 0.000 0.551 226 N N 0.636 119.352 118.700 0.026 0.000 2.216 226 N HA -0.010 4.729 4.740 -0.001 0.000 0.183 226 N C 1.047 176.585 175.510 0.046 0.000 1.017 226 N CA 1.179 54.247 53.050 0.029 0.000 0.861 226 N CB 0.074 38.573 38.487 0.020 0.000 0.986 226 N HN 0.428 nan 8.380 nan 0.000 0.428 227 I N 2.581 123.191 120.570 0.066 0.000 2.471 227 I HA 0.014 4.184 4.170 -0.001 0.000 0.286 227 I C 1.145 177.340 176.117 0.130 0.000 1.079 227 I CA 0.114 61.468 61.300 0.090 0.000 1.398 227 I CB 0.341 38.405 38.000 0.107 0.000 1.403 227 I HN 0.012 nan 8.210 nan 0.000 0.530 228 T N 1.471 116.072 114.554 0.077 0.000 2.927 228 T HA 0.212 4.561 4.350 -0.001 0.000 0.281 228 T C 1.226 175.869 174.700 -0.096 0.000 0.998 228 T CA -0.434 61.674 62.100 0.013 0.000 1.019 228 T CB 1.725 70.576 68.868 -0.029 0.000 1.061 228 T HN 0.524 nan 8.240 nan 0.000 0.518 229 S N 0.641 116.071 115.700 -0.451 0.000 2.374 229 S HA -0.143 4.326 4.470 -0.001 0.000 0.227 229 S C 2.329 176.747 174.600 -0.303 0.000 1.037 229 S CA 1.612 59.319 58.200 -0.822 0.000 1.024 229 S CB -1.206 61.313 63.200 -1.135 0.000 0.861 229 S HN 0.932 nan 8.310 nan 0.000 0.456 230 A N 1.352 124.064 122.820 -0.181 0.000 1.933 230 A HA -0.107 4.213 4.320 -0.001 0.000 0.218 230 A C 1.901 179.467 177.584 -0.031 0.000 1.175 230 A CA 1.742 53.737 52.037 -0.070 0.000 0.628 230 A CB -0.765 18.219 19.000 -0.026 0.000 0.814 230 A HN 0.595 nan 8.150 nan 0.000 0.444 231 D N -0.219 120.169 120.400 -0.021 0.000 2.117 231 D HA -0.143 4.496 4.640 -0.001 0.000 0.197 231 D C 2.090 178.403 176.300 0.022 0.000 0.987 231 D CA 1.590 55.597 54.000 0.012 0.000 0.829 231 D CB -0.465 40.354 40.800 0.031 0.000 0.961 231 D HN 0.464 nan 8.370 nan 0.000 0.460 232 C N 0.632 119.951 119.300 0.032 0.000 2.436 232 C HA -0.113 4.347 4.460 -0.001 0.000 0.277 232 C C 2.754 177.756 174.990 0.019 0.000 1.241 232 C CA 0.053 59.101 59.018 0.050 0.000 1.721 232 C CB -1.077 26.730 27.740 0.111 0.000 2.043 232 C HN 0.314 nan 8.230 nan 0.000 0.472 233 L N 1.710 122.932 121.223 -0.001 0.000 2.127 233 L HA -0.151 4.189 4.340 -0.001 0.000 0.211 233 L C 2.459 179.325 176.870 -0.007 0.000 1.089 233 L CA 1.977 56.814 54.840 -0.004 0.000 0.757 233 L CB -0.781 41.275 42.059 -0.004 0.000 0.899 233 L HN 0.356 nan 8.230 nan 0.000 0.434 234 K N -1.615 118.785 120.400 -0.001 0.000 2.097 234 K HA -0.143 4.176 4.320 -0.001 0.000 0.205 234 K C 2.281 178.881 176.600 0.001 0.000 1.050 234 K CA 1.364 57.651 56.287 0.001 0.000 0.938 234 K CB -0.160 32.346 32.500 0.010 0.000 0.718 234 K HN 0.355 nan 8.250 nan 0.000 0.442 235 S N 0.175 115.879 115.700 0.007 0.000 2.387 235 S HA -0.147 4.322 4.470 -0.001 0.000 0.226 235 S C 2.159 176.760 174.600 0.002 0.000 1.026 235 S CA 1.101 59.306 58.200 0.009 0.000 0.972 235 S CB -0.567 62.643 63.200 0.017 0.000 0.814 235 S HN 0.598 nan 8.310 nan 0.000 0.477 236 C N 1.689 120.987 119.300 -0.002 0.000 2.393 236 C HA -0.055 4.405 4.460 -0.001 0.000 0.276 236 C C 2.281 177.259 174.990 -0.020 0.000 1.215 236 C CA 1.016 60.028 59.018 -0.010 0.000 1.743 236 C CB -1.694 26.038 27.740 -0.014 0.000 2.044 236 C HN 0.663 nan 8.230 nan 0.000 0.464 237 L N 0.629 121.830 121.223 -0.037 0.000 2.642 237 L HA 0.015 4.354 4.340 -0.001 0.000 0.236 237 L C 1.550 178.418 176.870 -0.003 0.000 1.169 237 L CA 0.743 55.556 54.840 -0.046 0.000 0.851 237 L CB -0.659 41.361 42.059 -0.064 0.000 0.968 237 L HN 0.463 nan 8.230 nan 0.000 0.453 241 P HA 0.318 nan 4.420 nan 0.000 0.282 241 P C -0.617 176.768 177.300 0.141 0.000 1.249 241 P CA -0.186 62.971 63.100 0.096 0.000 0.806 241 P CB 1.554 33.300 31.700 0.076 0.000 0.984 242 D N 0.890 121.355 120.400 0.108 0.000 2.262 242 D HA 0.057 4.696 4.640 -0.001 0.000 0.212 242 D C 0.381 176.751 176.300 0.116 0.000 0.964 242 D CA 0.978 55.037 54.000 0.099 0.000 0.875 242 D CB 0.527 41.373 40.800 0.076 0.000 0.996 242 D HN 0.264 nan 8.370 nan 0.000 0.497 243 R N 0.356 120.917 120.500 0.102 0.000 2.673 243 R HA 0.536 4.875 4.340 -0.001 0.000 0.281 243 R C -0.633 175.718 176.300 0.085 0.000 0.991 243 R CA -0.554 55.601 56.100 0.091 0.000 0.896 243 R CB 2.094 32.419 30.300 0.042 0.000 1.201 243 R HN -0.068 nan 8.270 nan 0.000 0.457 244 I N 3.951 124.572 120.570 0.085 0.000 2.382 244 I HA 0.426 4.596 4.170 -0.001 0.000 0.286 244 I C 0.005 176.157 176.117 0.058 0.000 1.002 244 I CA -0.588 60.749 61.300 0.062 0.000 1.135 244 I CB 1.627 39.650 38.000 0.038 0.000 1.288 244 I HN 0.356 nan 8.210 nan 0.000 0.448 245 I N 7.477 128.073 120.570 0.043 0.000 2.330 245 I HA 0.240 4.409 4.170 -0.001 0.000 0.286 245 I C -0.693 175.428 176.117 0.007 0.000 1.025 245 I CA -0.659 60.650 61.300 0.015 0.000 1.197 245 I CB 0.973 38.963 38.000 -0.017 0.000 1.358 245 I HN 0.329 nan 8.210 nan 0.000 0.467 246 L N 6.224 127.441 121.223 -0.010 0.000 2.295 246 L HA 0.340 4.679 4.340 -0.001 0.000 0.288 246 L C 1.639 178.501 176.870 -0.014 0.000 1.079 246 L CA 0.189 55.013 54.840 -0.027 0.000 0.830 246 L CB 0.857 42.845 42.059 -0.117 0.000 1.200 246 L HN 0.700 nan 8.230 nan 0.000 0.438 247 G N 3.231 112.050 108.800 0.032 0.000 2.732 247 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.222 247 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.222 247 G C 0.278 175.201 174.900 0.039 0.000 1.203 247 G CA 1.233 46.360 45.100 0.045 0.000 0.780 247 G HN 0.759 nan 8.290 nan 0.000 0.621 248 E N -1.396 118.836 120.200 0.053 0.000 2.506 248 E HA 0.367 4.717 4.350 -0.001 0.000 0.308 248 E C -0.923 175.666 176.600 -0.018 0.000 0.931 248 E CA -1.181 55.232 56.400 0.022 0.000 0.800 248 E CB 0.647 30.395 29.700 0.079 0.000 1.292 248 E HN -0.030 nan 8.360 nan 0.000 0.401 249 L N 3.118 124.272 121.223 -0.116 0.000 2.640 249 L HA -0.024 4.315 4.340 -0.001 0.000 0.280 249 L C 1.315 178.147 176.870 -0.064 0.000 1.229 249 L CA 1.230 55.975 54.840 -0.159 0.000 0.919 249 L CB 0.176 42.101 42.059 -0.223 0.000 1.168 249 L HN 0.873 nan 8.230 nan 0.000 0.496 250 R N 1.554 122.012 120.500 -0.069 0.000 2.076 250 R HA 0.070 4.410 4.340 -0.001 0.000 0.203 250 R C 1.144 177.428 176.300 -0.027 0.000 1.229 250 R CA 1.161 57.238 56.100 -0.039 0.000 1.094 250 R CB 0.439 30.700 30.300 -0.065 0.000 0.991 250 R HN 0.845 nan 8.270 nan 0.000 0.471 251 S N -3.064 112.619 115.700 -0.028 0.000 1.491 251 S HA 0.040 4.509 4.470 -0.001 0.000 0.162 251 S C 1.329 175.946 174.600 0.028 0.000 0.631 251 S CA 0.019 58.225 58.200 0.011 0.000 1.580 251 S CB -0.327 62.876 63.200 0.005 0.000 0.891 251 S HN 0.144 nan 8.310 nan 0.000 0.324 252 S N 2.626 118.315 115.700 -0.019 0.000 2.345 252 S HA 0.000 4.470 4.470 -0.001 0.000 0.219 252 S C 1.657 176.277 174.600 0.034 0.000 1.031 252 S CA 1.581 59.777 58.200 -0.007 0.000 0.984 252 S CB -0.388 62.765 63.200 -0.078 0.000 0.874 252 S HN 0.699 nan 8.310 nan 0.000 0.451 253 E N 2.123 122.315 120.200 -0.015 0.000 2.153 253 E HA -0.038 4.311 4.350 -0.001 0.000 0.194 253 E C 2.181 178.877 176.600 0.161 0.000 0.988 253 E CA 0.692 57.113 56.400 0.036 0.000 0.811 253 E CB -0.417 29.254 29.700 -0.048 0.000 0.746 253 E HN 0.447 nan 8.360 nan 0.000 0.466 254 A N 1.690 124.599 122.820 0.147 0.000 1.883 254 A HA -0.339 3.980 4.320 -0.001 0.000 0.226 254 A C 2.157 180.000 177.584 0.432 0.000 1.512 254 A CA 2.339 54.530 52.037 0.258 0.000 0.738 254 A CB -1.300 17.812 19.000 0.188 0.000 0.848 254 A HN 0.484 nan 8.150 nan 0.000 0.477 255 Y N 0.961 121.413 120.300 0.254 0.000 2.200 255 Y HA -0.125 4.425 4.550 -0.001 0.000 0.290 255 Y C 1.924 177.983 175.900 0.266 0.000 1.137 255 Y CA 1.866 60.127 58.100 0.268 0.000 1.163 255 Y CB -0.263 38.300 38.460 0.171 0.000 0.988 255 Y HN 0.430 nan 8.280 nan 0.000 0.518 256 D N -0.479 119.980 120.400 0.098 0.000 2.309 256 D HA -0.190 4.449 4.640 -0.001 0.000 0.212 256 D C 1.827 178.148 176.300 0.034 0.000 0.968 256 D CA 0.914 54.910 54.000 -0.006 0.000 0.882 256 D CB -0.488 40.353 40.800 0.068 0.000 0.918 256 D HN 0.413 nan 8.370 nan 0.000 0.503 257 F N 0.465 120.417 119.950 0.002 0.000 2.234 257 F HA -0.133 4.393 4.527 -0.001 0.000 0.296 257 F C 2.068 177.888 175.800 0.033 0.000 1.089 257 F CA 0.494 58.526 58.000 0.054 0.000 1.343 257 F CB -0.411 38.684 39.000 0.158 0.000 1.040 257 F HN -0.137 nan 8.300 nan 0.000 0.498 258 Y N 1.621 121.746 120.300 -0.291 0.000 2.145 258 Y HA -0.203 4.346 4.550 -0.001 0.000 0.286 258 Y C 2.199 177.768 175.900 -0.551 0.000 1.145 258 Y CA 2.131 59.849 58.100 -0.637 0.000 1.148 258 Y CB -0.956 37.118 38.460 -0.643 0.000 0.981 258 Y HN 0.031 nan 8.280 nan 0.000 0.507 259 N N -0.114 118.237 118.700 -0.582 0.000 2.166 259 N HA -0.152 4.587 4.740 -0.001 0.000 0.186 259 N C 1.989 177.273 175.510 -0.378 0.000 1.019 259 N CA 1.624 54.357 53.050 -0.529 0.000 0.856 259 N CB -0.635 37.624 38.487 -0.381 0.000 0.993 259 N HN 0.322 nan 8.380 nan 0.000 0.426 260 V N 1.480 121.217 119.914 -0.296 0.000 2.490 260 V HA -0.125 3.994 4.120 -0.001 0.000 0.250 260 V C 2.277 178.238 176.094 -0.222 0.000 1.061 260 V CA 1.063 63.241 62.300 -0.203 0.000 1.064 260 V CB -0.404 31.332 31.823 -0.146 0.000 0.670 260 V HN 0.225 nan 8.190 nan 0.000 0.461 261 L N -1.257 119.730 121.223 -0.393 0.000 2.179 261 L HA -0.117 4.222 4.340 -0.001 0.000 0.208 261 L C 2.463 179.133 176.870 -0.333 0.000 1.096 261 L CA 0.971 55.593 54.840 -0.363 0.000 0.779 261 L CB -0.535 41.227 42.059 -0.495 0.000 0.922 261 L HN 0.348 nan 8.230 nan 0.000 0.443 262 C N -0.400 118.616 119.300 -0.473 0.000 2.432 262 C HA -0.090 4.369 4.460 -0.001 0.000 0.282 262 C C 2.831 177.673 174.990 -0.248 0.000 1.388 262 C CA 1.071 59.834 59.018 -0.425 0.000 1.777 262 C CB -0.945 26.439 27.740 -0.593 0.000 1.882 262 C HN 0.637 nan 8.230 nan 0.000 0.520 263 S N 0.011 115.598 115.700 -0.188 0.000 2.631 263 S HA 0.320 4.790 4.470 -0.001 0.000 0.217 263 S C 1.235 175.789 174.600 -0.077 0.000 0.958 263 S CA 0.690 58.828 58.200 -0.103 0.000 0.920 263 S CB -0.491 62.680 63.200 -0.048 0.000 0.776 263 S HN 1.041 nan 8.310 nan 0.000 0.517 264 G N 1.824 110.567 108.800 -0.095 0.000 2.333 264 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.296 264 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.296 264 G C -0.200 174.661 174.900 -0.065 0.000 1.059 264 G CA 0.005 45.057 45.100 -0.079 0.000 1.050 264 G HN 0.695 nan 8.290 nan 0.000 0.508 265 H N 0.139 119.159 119.070 -0.084 0.000 2.610 265 H HA 0.324 4.879 4.556 -0.001 0.000 0.336 265 H C 1.377 176.692 175.328 -0.021 0.000 1.087 265 H CA 0.252 56.272 56.048 -0.048 0.000 1.405 265 H CB 1.369 31.104 29.762 -0.045 0.000 1.460 265 H HN 0.338 nan 8.280 nan 0.000 0.538 266 K N 2.580 122.919 120.400 -0.101 0.000 2.585 266 K HA -0.136 4.183 4.320 -0.001 0.000 0.219 266 K C 0.369 177.029 176.600 0.099 0.000 0.674 266 K CA 1.458 57.751 56.287 0.009 0.000 0.855 266 K CB -0.814 31.678 32.500 -0.013 0.000 0.295 266 K HN 0.773 nan 8.250 nan 0.000 1.048 267 G N 0.462 109.330 108.800 0.114 0.000 2.448 267 G HA2 0.306 4.265 3.960 -0.001 0.000 0.309 267 G HA3 0.306 4.265 3.960 -0.001 0.000 0.309 267 G C -0.922 174.058 174.900 0.132 0.000 1.027 267 G CA -0.247 44.918 45.100 0.107 0.000 1.104 267 G HN 0.325 nan 8.290 nan 0.000 0.428 268 T N 2.329 116.972 114.554 0.149 0.000 2.794 268 T HA 0.519 4.869 4.350 -0.001 0.000 0.280 268 T C -0.925 173.871 174.700 0.161 0.000 0.987 268 T CA -0.277 61.935 62.100 0.186 0.000 0.993 268 T CB 1.374 70.412 68.868 0.284 0.000 0.939 268 T HN 0.417 nan 8.240 nan 0.000 0.449 269 L N 3.757 125.051 121.223 0.117 0.000 2.470 269 L HA 0.814 5.154 4.340 -0.001 0.000 0.268 269 L C -0.736 176.157 176.870 0.037 0.000 0.964 269 L CA -0.026 54.861 54.840 0.078 0.000 0.839 269 L CB 2.106 44.189 42.059 0.040 0.000 1.276 269 L HN 0.664 nan 8.230 nan 0.000 0.403 270 T N 2.127 116.696 114.554 0.024 0.000 2.932 270 T HA 0.699 5.048 4.350 -0.001 0.000 0.318 270 T C -0.759 173.926 174.700 -0.025 0.000 1.265 270 T CA 0.230 62.306 62.100 -0.040 0.000 1.036 270 T CB 1.239 70.006 68.868 -0.168 0.000 1.209 270 T HN 0.955 nan 8.240 nan 0.000 0.484 271 T N 1.965 116.503 114.554 -0.026 0.000 2.928 271 T HA 0.820 5.169 4.350 -0.001 0.000 0.284 271 T C -0.660 174.022 174.700 -0.030 0.000 1.008 271 T CA -0.724 61.366 62.100 -0.015 0.000 1.057 271 T CB 1.430 70.298 68.868 0.000 0.000 1.018 271 T HN 0.638 nan 8.240 nan 0.000 0.493 272 L N 0.695 121.896 121.223 -0.037 0.000 2.582 272 L HA 0.478 4.818 4.340 -0.001 0.000 0.257 272 L C -1.564 175.292 176.870 -0.024 0.000 0.974 272 L CA -0.608 54.225 54.840 -0.012 0.000 0.851 272 L CB 2.003 44.037 42.059 -0.042 0.000 1.424 272 L HN 0.890 nan 8.230 nan 0.000 0.412 273 H N 2.874 121.925 119.070 -0.031 0.000 2.934 273 H HA 0.781 5.336 4.556 -0.001 0.000 0.273 273 H C -0.459 174.862 175.328 -0.013 0.000 1.121 273 H CA 0.886 56.922 56.048 -0.019 0.000 1.451 273 H CB 0.718 30.477 29.762 -0.004 0.000 1.469 273 H HN 0.781 nan 8.280 nan 0.000 0.476 274 A N 2.088 124.935 122.820 0.045 0.000 2.577 274 A HA 0.502 4.821 4.320 -0.001 0.000 0.297 274 A C 1.084 178.746 177.584 0.130 0.000 1.060 274 A CA -0.203 51.869 52.037 0.059 0.000 0.697 274 A CB 0.811 19.815 19.000 0.006 0.000 1.281 274 A HN 0.728 nan 8.150 nan 0.000 0.402 275 G N 0.142 109.001 108.800 0.100 0.000 2.985 275 G HA2 0.440 4.399 3.960 -0.001 0.000 0.209 275 G HA3 0.440 4.399 3.960 -0.001 0.000 0.209 275 G C 0.516 175.228 174.900 -0.314 0.000 1.165 275 G CA 1.222 46.382 45.100 0.101 0.000 0.776 275 G HN 2.084 nan 8.290 nan 0.000 0.541 276 S N -2.426 113.161 115.700 -0.189 0.000 2.660 276 S HA 0.358 4.827 4.470 -0.001 0.000 0.264 276 S C 0.840 175.329 174.600 -0.186 0.000 1.131 276 S CA 0.530 58.536 58.200 -0.322 0.000 0.846 276 S CB 0.592 63.606 63.200 -0.310 0.000 1.151 276 S HN 0.379 nan 8.310 nan 0.000 0.486 277 S N 0.744 116.315 115.700 -0.214 0.000 2.344 277 S HA -0.171 4.298 4.470 -0.001 0.000 0.217 277 S C 1.670 176.044 174.600 -0.377 0.000 1.033 277 S CA 2.258 60.237 58.200 -0.368 0.000 1.017 277 S CB -1.030 61.967 63.200 -0.338 0.000 0.941 277 S HN 0.825 nan 8.310 nan 0.000 0.430 278 E N 1.085 121.198 120.200 -0.144 0.000 2.130 278 E HA -0.149 4.201 4.350 -0.001 0.000 0.196 278 E C 2.008 178.616 176.600 0.013 0.000 0.998 278 E CA 1.826 58.243 56.400 0.028 0.000 0.806 278 E CB -0.513 29.202 29.700 0.025 0.000 0.738 278 E HN 0.767 nan 8.360 nan 0.000 0.459 279 E N -0.726 119.439 120.200 -0.058 0.000 2.047 279 E HA -0.155 4.194 4.350 -0.001 0.000 0.191 279 E C 1.992 178.556 176.600 -0.060 0.000 0.987 279 E CA 0.943 57.323 56.400 -0.034 0.000 0.799 279 E CB -0.237 29.439 29.700 -0.040 0.000 0.752 279 E HN 0.363 nan 8.360 nan 0.000 0.449 280 A N 0.605 123.329 122.820 -0.160 0.000 1.917 280 A HA -0.222 4.097 4.320 -0.001 0.000 0.219 280 A C 1.967 179.428 177.584 -0.205 0.000 1.182 280 A CA 1.415 53.321 52.037 -0.219 0.000 0.633 280 A CB -1.062 17.729 19.000 -0.349 0.000 0.819 280 A HN 0.308 nan 8.150 nan 0.000 0.448 281 F N -0.289 119.585 119.950 -0.127 0.000 2.161 281 F HA -0.170 4.356 4.527 -0.001 0.000 0.300 281 F C 2.185 177.894 175.800 -0.151 0.000 1.089 281 F CA 1.170 59.085 58.000 -0.141 0.000 1.282 281 F CB -0.255 38.677 39.000 -0.114 0.000 1.010 281 F HN 0.163 nan 8.300 nan 0.000 0.485 282 I N -0.695 119.939 120.570 0.107 0.000 2.286 282 I HA -0.212 3.957 4.170 -0.001 0.000 0.245 282 I C 2.440 178.599 176.117 0.071 0.000 1.104 282 I CA 0.720 62.083 61.300 0.105 0.000 1.397 282 I CB -0.377 37.703 38.000 0.133 0.000 1.072 282 I HN -0.054 nan 8.210 nan 0.000 0.417 283 R N 1.410 121.916 120.500 0.011 0.000 2.103 283 R HA -0.167 4.172 4.340 -0.001 0.000 0.242 283 R C 2.118 178.372 176.300 -0.077 0.000 1.142 283 R CA 1.796 57.887 56.100 -0.015 0.000 0.960 283 R CB -0.708 29.568 30.300 -0.040 0.000 0.858 283 R HN 0.303 nan 8.270 nan 0.000 0.439 284 L N -0.923 120.161 121.223 -0.232 0.000 2.005 284 L HA -0.074 4.266 4.340 -0.001 0.000 0.207 284 L C 2.518 179.193 176.870 -0.325 0.000 1.072 284 L CA 1.362 55.897 54.840 -0.508 0.000 0.744 284 L CB -0.777 40.506 42.059 -1.292 0.000 0.895 284 L HN 0.283 nan 8.230 nan 0.000 0.433 285 A N 0.085 122.765 122.820 -0.233 0.000 1.892 285 A HA -0.210 4.109 4.320 -0.001 0.000 0.218 285 A C 1.253 178.950 177.584 0.189 0.000 1.188 285 A CA 1.406 53.375 52.037 -0.114 0.000 0.631 285 A CB -1.161 17.483 19.000 -0.592 0.000 0.822 285 A HN 0.534 nan 8.150 nan 0.000 0.447 289 S N 2.806 118.600 115.700 0.157 0.000 2.493 289 S HA -0.083 4.386 4.470 -0.001 0.000 0.243 289 S C 1.976 176.605 174.600 0.048 0.000 0.991 289 S CA 1.312 59.574 58.200 0.104 0.000 0.957 289 S CB -0.328 63.005 63.200 0.221 0.000 0.756 289 S HN 0.753 nan 8.310 nan 0.000 0.521 290 S N 1.573 117.310 115.700 0.061 0.000 2.436 290 S HA 0.005 4.475 4.470 -0.001 0.000 0.228 290 S C 0.608 175.217 174.600 0.015 0.000 1.014 290 S CA 0.127 58.348 58.200 0.035 0.000 0.950 290 S CB -0.483 62.743 63.200 0.044 0.000 0.784 290 S HN 0.447 nan 8.310 nan 0.000 0.504 291 N N 1.468 120.176 118.700 0.014 0.000 2.470 291 N HA 0.281 5.020 4.740 -0.001 0.000 0.268 291 N C 0.839 176.289 175.510 -0.100 0.000 1.136 291 N CA 0.328 53.369 53.050 -0.014 0.000 0.961 291 N CB 0.999 39.518 38.487 0.053 0.000 1.067 291 N HN 0.125 nan 8.380 nan 0.000 0.468 292 S N 2.945 118.609 115.700 -0.060 0.000 2.372 292 S HA -0.270 4.199 4.470 -0.001 0.000 0.227 292 S C 1.829 176.354 174.600 -0.125 0.000 1.044 292 S CA 1.609 59.768 58.200 -0.068 0.000 1.050 292 S CB -0.638 62.544 63.200 -0.031 0.000 0.901 292 S HN 0.798 nan 8.310 nan 0.000 0.447 293 A N 0.911 123.642 122.820 -0.150 0.000 2.139 293 A HA 0.067 4.386 4.320 -0.001 0.000 0.221 293 A C 2.101 179.422 177.584 -0.437 0.000 1.159 293 A CA 1.643 53.562 52.037 -0.196 0.000 0.662 293 A CB -0.696 18.277 19.000 -0.045 0.000 0.796 293 A HN 0.568 nan 8.150 nan 0.000 0.463 294 A N -1.210 121.250 122.820 -0.600 0.000 2.195 294 A HA 0.351 4.670 4.320 -0.001 0.000 0.210 294 A C 2.233 179.692 177.584 -0.209 0.000 1.165 294 A CA 1.360 53.057 52.037 -0.566 0.000 0.806 294 A CB -0.715 17.938 19.000 -0.578 0.000 0.847 294 A HN 0.716 nan 8.150 nan 0.000 0.482 295 R N -0.293 120.117 120.500 -0.149 0.000 2.190 295 R HA -0.311 4.028 4.340 -0.001 0.000 0.255 295 R C 1.729 178.006 176.300 -0.038 0.000 1.143 295 R CA 2.969 59.028 56.100 -0.069 0.000 0.965 295 R CB -2.355 27.913 30.300 -0.053 0.000 0.889 295 R HN 1.060 nan 8.270 nan 0.000 0.448 296 N N 0.354 119.032 118.700 -0.036 0.000 2.313 296 N HA 0.445 5.184 4.740 -0.001 0.000 0.207 296 N C 0.306 175.820 175.510 0.007 0.000 1.141 296 N CA 0.513 53.559 53.050 -0.008 0.000 0.830 296 N CB 0.020 38.507 38.487 -0.001 0.000 1.008 296 N HN 0.620 nan 8.380 nan 0.000 0.481 297 I N 1.300 121.871 120.570 0.001 0.000 2.339 297 I HA 0.316 4.485 4.170 -0.001 0.000 0.290 297 I C 0.742 176.882 176.117 0.038 0.000 0.994 297 I CA -1.066 60.250 61.300 0.025 0.000 1.191 297 I CB 1.441 39.463 38.000 0.038 0.000 1.343 297 I HN 0.341 nan 8.210 nan 0.000 0.458 298 K N 5.499 125.925 120.400 0.044 0.000 2.491 298 K HA -0.106 4.213 4.320 -0.001 0.000 0.279 298 K C 0.463 177.110 176.600 0.079 0.000 1.026 298 K CA 0.299 56.626 56.287 0.067 0.000 1.070 298 K CB -0.320 32.210 32.500 0.049 0.000 0.887 298 K HN 0.613 nan 8.250 nan 0.000 0.481 299 F N 2.807 122.754 119.950 -0.005 0.000 2.043 299 F HA -0.204 4.322 4.527 -0.001 0.000 0.297 299 F C 2.706 178.508 175.800 0.004 0.000 1.121 299 F CA 3.320 61.319 58.000 -0.002 0.000 1.199 299 F CB -0.458 38.541 39.000 -0.000 0.000 0.968 299 F HN 0.746 nan 8.300 nan 0.000 0.478 300 E N -0.024 120.206 120.200 0.050 0.000 2.463 300 E HA -0.065 4.285 4.350 -0.001 0.000 0.201 300 E C 1.957 178.490 176.600 -0.112 0.000 1.045 300 E CA 1.300 57.664 56.400 -0.060 0.000 0.872 300 E CB -1.601 28.137 29.700 0.063 0.000 0.797 300 E HN 0.728 nan 8.360 nan 0.000 0.538 301 S N -0.325 115.316 115.700 -0.099 0.000 2.458 301 S HA 0.337 4.806 4.470 -0.001 0.000 0.223 301 S C 2.134 176.653 174.600 -0.135 0.000 1.019 301 S CA 0.790 58.946 58.200 -0.073 0.000 0.937 301 S CB -0.024 63.165 63.200 -0.019 0.000 0.788 301 S HN 0.392 nan 8.310 nan 0.000 0.511 302 L N 0.746 121.820 121.223 -0.248 0.000 2.068 302 L HA 0.012 4.351 4.340 -0.001 0.000 0.204 302 L C 2.281 179.054 176.870 -0.161 0.000 1.076 302 L CA 0.752 55.389 54.840 -0.339 0.000 0.753 302 L CB -0.455 41.411 42.059 -0.322 0.000 0.910 302 L HN 0.360 nan 8.230 nan 0.000 0.439 303 I N -0.113 120.312 120.570 -0.241 0.000 2.118 303 I HA -0.345 3.824 4.170 -0.001 0.000 0.241 303 I C 2.502 178.551 176.117 -0.114 0.000 1.070 303 I CA 1.600 62.816 61.300 -0.140 0.000 1.327 303 I CB -0.418 37.445 38.000 -0.228 0.000 1.034 303 I HN 0.350 nan 8.210 nan 0.000 0.405 304 E N 0.678 120.801 120.200 -0.129 0.000 2.118 304 E HA -0.188 4.161 4.350 -0.001 0.000 0.195 304 E C 2.252 178.816 176.600 -0.060 0.000 0.992 304 E CA 1.194 57.528 56.400 -0.110 0.000 0.804 304 E CB -0.278 29.378 29.700 -0.074 0.000 0.741 304 E HN 0.626 nan 8.360 nan 0.000 0.458 305 G N 0.398 109.183 108.800 -0.025 0.000 2.421 305 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.216 305 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.216 305 G C 1.266 176.202 174.900 0.061 0.000 1.171 305 G CA 0.474 45.619 45.100 0.076 0.000 0.775 305 G HN 0.179 nan 8.290 nan 0.000 0.543 306 F N 0.762 120.754 119.950 0.070 0.000 2.293 306 F HA 0.125 4.651 4.527 -0.001 0.000 0.300 306 F C 2.654 178.513 175.800 0.098 0.000 1.086 306 F CA 1.070 59.160 58.000 0.149 0.000 1.375 306 F CB 0.148 39.279 39.000 0.218 0.000 1.045 306 F HN 0.037 nan 8.300 nan 0.000 0.516 307 K N -0.239 120.135 120.400 -0.045 0.000 2.439 307 K HA -0.108 4.211 4.320 -0.001 0.000 0.197 307 K C 1.158 177.739 176.600 -0.032 0.000 1.041 307 K CA 0.828 56.912 56.287 -0.339 0.000 0.970 307 K CB -0.022 32.108 32.500 -0.617 0.000 0.773 307 K HN 0.198 nan 8.250 nan 0.000 0.479 308 D N 0.297 120.704 120.400 0.012 0.000 2.262 308 D HA 0.008 4.647 4.640 -0.001 0.000 0.212 308 D C 1.807 178.135 176.300 0.047 0.000 0.964 308 D CA 0.738 54.750 54.000 0.019 0.000 0.875 308 D CB 0.326 41.118 40.800 -0.012 0.000 0.996 308 D HN 0.112 nan 8.370 nan 0.000 0.497 309 L N 0.698 121.956 121.223 0.060 0.000 2.127 309 L HA 0.033 4.372 4.340 -0.001 0.000 0.203 309 L C 0.877 177.827 176.870 0.134 0.000 1.080 309 L CA 0.417 55.283 54.840 0.043 0.000 0.768 309 L CB -0.042 41.983 42.059 -0.057 0.000 0.924 309 L HN -0.083 nan 8.230 nan 0.000 0.444 310 I N 1.639 122.380 120.570 0.286 0.000 2.505 310 I HA 0.003 4.172 4.170 -0.001 0.000 0.287 310 I C 0.293 176.589 176.117 0.298 0.000 1.104 310 I CA 0.168 61.678 61.300 0.349 0.000 1.387 310 I CB -0.374 37.943 38.000 0.528 0.000 1.404 310 I HN 0.140 nan 8.210 nan 0.000 0.528 314 V N 4.332 124.203 119.914 -0.072 0.000 2.444 314 V HA 0.443 4.563 4.120 -0.001 0.000 0.294 314 V C -0.478 175.635 176.094 0.031 0.000 1.022 314 V CA -0.515 61.781 62.300 -0.007 0.000 0.850 314 V CB 1.704 33.610 31.823 0.139 0.000 0.992 314 V HN 0.669 nan 8.190 nan 0.000 0.426 315 H N 5.658 124.692 119.070 -0.059 0.000 2.492 315 H HA 0.661 5.217 4.556 -0.001 0.000 0.345 315 H C -1.355 173.887 175.328 -0.143 0.000 1.136 315 H CA -0.733 55.259 56.048 -0.093 0.000 1.202 315 H CB 1.908 31.617 29.762 -0.088 0.000 1.524 315 H HN 0.570 nan 8.280 nan 0.000 0.506 316 I N 4.684 124.861 120.570 -0.654 0.000 2.418 316 I HA 0.105 4.274 4.170 -0.001 0.000 0.287 316 I C 0.138 175.982 176.117 -0.454 0.000 1.008 316 I CA -1.042 59.996 61.300 -0.436 0.000 1.104 316 I CB 1.583 39.414 38.000 -0.281 0.000 1.264 316 I HN 0.621 nan 8.210 nan 0.000 0.438 317 N N 3.289 121.883 118.700 -0.176 0.000 2.285 317 N HA 0.024 4.763 4.740 -0.001 0.000 0.262 317 N C 0.565 175.969 175.510 -0.176 0.000 1.299 317 N CA 0.028 53.031 53.050 -0.077 0.000 0.930 317 N CB 0.200 38.743 38.487 0.093 0.000 1.157 317 N HN 0.447 nan 8.380 nan 0.000 0.532 318 H N -2.683 116.357 119.070 -0.050 0.000 2.561 318 H HA 0.033 4.588 4.556 -0.001 0.000 0.278 318 H C 0.244 175.406 175.328 -0.276 0.000 1.014 318 H CA 0.886 56.842 56.048 -0.152 0.000 1.211 318 H CB -0.181 29.478 29.762 -0.172 0.000 1.365 318 H HN 0.510 nan 8.280 nan 0.000 0.594 319 H N 1.049 120.144 119.070 0.042 0.000 2.537 319 H HA 0.138 4.694 4.556 -0.001 0.000 0.295 319 H C 0.020 175.322 175.328 -0.042 0.000 1.054 319 H CA -0.065 55.982 56.048 -0.001 0.000 1.156 319 H CB 0.134 29.892 29.762 -0.006 0.000 1.468 319 H HN 0.285 nan 8.280 nan 0.000 0.551 320 K N 1.507 121.905 120.400 -0.004 0.000 3.653 320 K HA -0.215 4.104 4.320 -0.001 0.000 0.275 320 K C -0.473 176.113 176.600 -0.023 0.000 0.962 320 K CA 0.503 56.790 56.287 0.001 0.000 0.773 320 K CB -1.146 31.361 32.500 0.012 0.000 1.463 320 K HN 0.555 nan 8.250 nan 0.000 0.450 321 Q N -0.228 119.463 119.800 -0.182 0.000 2.309 321 Q HA 0.219 4.558 4.340 -0.001 0.000 0.273 321 Q C -0.798 174.824 176.000 -0.630 0.000 1.040 321 Q CA -0.804 54.739 55.803 -0.433 0.000 0.834 321 Q CB 2.703 31.311 28.738 -0.218 0.000 1.345 321 Q HN 0.437 nan 8.270 nan 0.000 0.414 322 C N 2.610 121.229 119.300 -1.135 0.000 2.648 322 C HA 0.154 4.614 4.460 -0.001 0.000 0.419 322 C C 0.820 175.632 174.990 -0.295 0.000 1.352 322 C CA 0.411 58.985 59.018 -0.740 0.000 1.816 322 C CB -0.408 26.852 27.740 -0.800 0.000 2.598 322 C HN 0.956 nan 8.230 nan 0.000 0.598 323 D N 2.299 122.641 120.400 -0.097 0.000 2.520 323 D HA 0.138 4.777 4.640 -0.001 0.000 0.223 323 D C -0.043 176.284 176.300 0.045 0.000 1.186 323 D CA 0.177 54.170 54.000 -0.011 0.000 0.821 323 D CB -0.111 40.702 40.800 0.022 0.000 1.072 323 D HN 0.794 nan 8.370 nan 0.000 0.518 324 E N -0.339 119.916 120.200 0.091 0.000 2.343 324 E HA 0.334 4.683 4.350 -0.001 0.000 0.286 324 E C -1.972 174.760 176.600 0.221 0.000 0.915 324 E CA -0.713 55.764 56.400 0.128 0.000 0.784 324 E CB 1.300 31.033 29.700 0.055 0.000 1.251 324 E HN -0.057 nan 8.360 nan 0.000 0.407 325 F N 6.203 126.220 119.950 0.111 0.000 2.550 325 F HA 0.306 4.832 4.527 -0.001 0.000 0.348 325 F C -1.308 174.588 175.800 0.161 0.000 1.219 325 F CA -0.629 57.457 58.000 0.144 0.000 1.203 325 F CB 0.424 39.510 39.000 0.142 0.000 1.436 325 F HN 0.524 nan 8.300 nan 0.000 0.541 326 Y N 5.085 125.329 120.300 -0.093 0.000 2.511 326 Y HA 0.537 5.086 4.550 -0.001 0.000 0.332 326 Y C -0.750 175.093 175.900 -0.095 0.000 1.177 326 Y CA -0.286 57.794 58.100 -0.034 0.000 1.422 326 Y CB 0.409 38.855 38.460 -0.022 0.000 1.271 326 Y HN 0.349 nan 8.280 nan 0.000 0.550 327 I N 4.668 124.835 120.570 -0.672 0.000 2.969 327 I HA 0.558 4.727 4.170 -0.001 0.000 0.307 327 I C 0.090 175.820 176.117 -0.645 0.000 1.149 327 I CA -0.756 60.208 61.300 -0.560 0.000 1.008 327 I CB 1.689 39.626 38.000 -0.105 0.000 1.232 327 I HN 0.898 nan 8.210 nan 0.000 0.435 328 K N 0.000 120.179 120.400 -0.368 0.000 2.780 328 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 328 K CA 0.000 56.176 56.287 -0.185 0.000 0.838 328 K CB 0.000 32.445 32.500 -0.092 0.000 1.064 328 K HN 0.000 nan 8.250 nan 0.000 0.543