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 2z0l_1_C DATA FIRST_RESID 2 DATA SEQUENCE ETTQTLRFKT KALAVLSKCY DHAQTHLKGG VLQVNLLSVN YGGPRLAAVA DATA SEQUENCE NAGTAGLISF EVSPDAVAEW QNHQSPEEAP AAVSFRNLAY GRTCVLGKEL DATA SEQUENCE FGSAVEQASL QFYKRPQGGS RPEFVKLTXE YDDKVSKSHH TCALXPYXPP DATA SEQUENCE ASDRLRNEQX IGQVLLXPKT ASSLQKWARQ QGSGGVKVTL NPDLYVTTYT DATA SEQUENCE SGEACLTLDY KPLSVGPYEA FTGPVAKAQD VGAVEAHVVC SVAADSLAAA DATA SEQUENCE LSLCRIPAVS VPILRFYRSG IIAVVAGLLT SAGDLPLDLS VILFNHAS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.729 176.600 0.215 0.000 1.382 2 E CA 0.000 56.480 56.400 0.133 0.000 0.976 2 E CB 0.000 29.757 29.700 0.095 0.000 0.812 3 T N 2.357 116.984 114.554 0.123 0.000 2.987 3 T HA 0.098 4.448 4.350 -0.000 0.000 0.288 3 T C 1.672 176.379 174.700 0.011 0.000 0.981 3 T CA 0.552 62.661 62.100 0.014 0.000 1.031 3 T CB 0.043 68.866 68.868 -0.075 0.000 0.976 3 T HN 0.546 nan 8.240 nan 0.000 0.612 4 T N 1.264 115.848 114.554 0.050 0.000 2.652 4 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 4 T C 0.762 175.492 174.700 0.050 0.000 1.039 4 T CA 0.866 63.012 62.100 0.077 0.000 1.153 4 T CB -0.050 68.872 68.868 0.091 0.000 0.863 4 T HN 0.623 nan 8.240 nan 0.000 0.428 5 Q N -0.434 119.369 119.800 0.006 0.000 2.511 5 Q HA 0.605 4.945 4.340 -0.000 0.000 0.289 5 Q C -1.788 174.141 176.000 -0.118 0.000 1.021 5 Q CA -0.869 54.818 55.803 -0.194 0.000 0.785 5 Q CB 1.775 30.297 28.738 -0.359 0.000 1.472 5 Q HN 0.167 nan 8.270 nan 0.000 0.411 6 T N 1.386 115.733 114.554 -0.346 0.000 2.991 6 T HA 0.533 4.883 4.350 -0.000 0.000 0.303 6 T C -1.410 173.239 174.700 -0.086 0.000 1.015 6 T CA -0.502 61.511 62.100 -0.144 0.000 1.007 6 T CB 1.189 69.996 68.868 -0.102 0.000 1.034 6 T HN 0.477 nan 8.240 nan 0.000 0.446 7 L N 3.476 124.770 121.223 0.117 0.000 2.356 7 L HA 0.750 5.090 4.340 -0.000 0.000 0.277 7 L C -0.484 176.343 176.870 -0.071 0.000 0.996 7 L CA -0.503 54.416 54.840 0.133 0.000 0.822 7 L CB 1.339 43.553 42.059 0.259 0.000 1.256 7 L HN 0.652 nan 8.230 nan 0.000 0.413 8 R N 4.766 125.171 120.500 -0.158 0.000 2.507 8 R HA 0.429 4.769 4.340 -0.000 0.000 0.298 8 R C -1.435 174.768 176.300 -0.162 0.000 1.087 8 R CA -0.484 55.549 56.100 -0.111 0.000 0.917 8 R CB 0.613 30.901 30.300 -0.020 0.000 1.173 8 R HN 0.466 nan 8.270 nan 0.000 0.472 9 F N 2.376 122.350 119.950 0.041 0.000 2.435 9 F HA 0.260 4.787 4.527 -0.000 0.000 0.316 9 F C 1.240 177.047 175.800 0.012 0.000 1.220 9 F CA 0.124 58.138 58.000 0.023 0.000 1.241 9 F CB 0.560 39.553 39.000 -0.010 0.000 1.234 9 F HN 0.275 nan 8.300 nan 0.000 0.569 10 K N -0.279 120.257 120.400 0.226 0.000 2.118 10 K HA 0.199 4.518 4.320 -0.000 0.000 0.240 10 K C -0.196 176.461 176.600 0.094 0.000 1.035 10 K CA -0.563 55.797 56.287 0.122 0.000 0.899 10 K CB 0.205 32.765 32.500 0.100 0.000 1.085 10 K HN 0.492 nan 8.250 nan 0.000 0.498 11 T N 3.119 117.708 114.554 0.058 0.000 2.867 11 T HA -0.023 4.327 4.350 -0.000 0.000 0.297 11 T C 0.224 174.940 174.700 0.026 0.000 0.989 11 T CA 0.255 62.376 62.100 0.034 0.000 1.159 11 T CB 0.129 69.013 68.868 0.028 0.000 0.928 11 T HN 0.449 nan 8.240 nan 0.000 0.538 12 K N 0.720 121.123 120.400 0.005 0.000 3.104 12 K HA -0.281 4.039 4.320 -0.000 0.000 0.285 12 K C 1.448 178.047 176.600 -0.000 0.000 1.136 12 K CA 0.874 57.158 56.287 -0.004 0.000 0.842 12 K CB -1.888 30.618 32.500 0.010 0.000 1.217 12 K HN 0.798 nan 8.250 nan 0.000 0.467 13 A N 0.433 123.256 122.820 0.006 0.000 1.877 13 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 13 A C 2.248 179.801 177.584 -0.051 0.000 1.186 13 A CA 1.545 53.588 52.037 0.011 0.000 0.620 13 A CB -0.188 18.858 19.000 0.076 0.000 0.822 13 A HN 0.295 nan 8.150 nan 0.000 0.443 14 L N -1.170 119.959 121.223 -0.157 0.000 2.270 14 L HA -0.008 4.332 4.340 -0.000 0.000 0.210 14 L C 2.986 179.832 176.870 -0.041 0.000 1.104 14 L CA 0.636 55.344 54.840 -0.219 0.000 0.804 14 L CB -0.534 41.175 42.059 -0.584 0.000 0.937 14 L HN 0.422 nan 8.230 nan 0.000 0.450 15 A N 0.328 123.122 122.820 -0.043 0.000 1.948 15 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 15 A C 2.324 179.948 177.584 0.067 0.000 1.177 15 A CA 1.891 53.936 52.037 0.013 0.000 0.636 15 A CB -0.839 18.161 19.000 0.000 0.000 0.815 15 A HN 0.208 nan 8.150 nan 0.000 0.449 16 V N 0.037 119.988 119.914 0.060 0.000 2.392 16 V HA -0.253 3.867 4.120 -0.000 0.000 0.249 16 V C 2.220 178.384 176.094 0.117 0.000 1.059 16 V CA 1.936 64.280 62.300 0.074 0.000 1.051 16 V CB -0.700 31.156 31.823 0.055 0.000 0.658 16 V HN 0.608 nan 8.190 nan 0.000 0.455 17 L N 0.774 122.109 121.223 0.186 0.000 2.599 17 L HA 0.006 4.346 4.340 -0.000 0.000 0.230 17 L C 2.535 179.589 176.870 0.307 0.000 1.141 17 L CA 0.696 55.699 54.840 0.272 0.000 0.877 17 L CB -0.689 41.614 42.059 0.407 0.000 1.009 17 L HN 0.519 nan 8.230 nan 0.000 0.447 18 S N 0.591 116.437 115.700 0.245 0.000 2.368 18 S HA -0.297 4.173 4.470 -0.000 0.000 0.226 18 S C 1.917 176.632 174.600 0.192 0.000 1.044 18 S CA 1.377 59.705 58.200 0.214 0.000 1.062 18 S CB -0.279 63.006 63.200 0.141 0.000 0.931 18 S HN 0.447 nan 8.310 nan 0.000 0.440 19 K N 0.349 120.839 120.400 0.149 0.000 2.057 19 K HA 0.003 4.323 4.320 -0.000 0.000 0.206 19 K C 2.538 179.224 176.600 0.144 0.000 1.050 19 K CA 1.358 57.719 56.287 0.124 0.000 0.935 19 K CB -0.637 31.914 32.500 0.085 0.000 0.715 19 K HN 0.483 nan 8.250 nan 0.000 0.439 20 C N 0.122 119.528 119.300 0.176 0.000 2.413 20 C HA -0.172 4.288 4.460 -0.000 0.000 0.276 20 C C 2.490 177.595 174.990 0.192 0.000 1.236 20 C CA 0.540 59.695 59.018 0.227 0.000 1.735 20 C CB -0.874 27.048 27.740 0.303 0.000 2.031 20 C HN 0.465 nan 8.230 nan 0.000 0.474 21 Y N 2.004 122.294 120.300 -0.017 0.000 2.128 21 Y HA -0.211 4.339 4.550 -0.000 0.000 0.284 21 Y C 2.266 178.019 175.900 -0.246 0.000 1.154 21 Y CA 2.083 59.914 58.100 -0.447 0.000 1.149 21 Y CB -0.474 37.687 38.460 -0.499 0.000 0.976 21 Y HN 0.334 nan 8.280 nan 0.000 0.505 22 D N -0.994 119.458 120.400 0.087 0.000 2.133 22 D HA -0.262 4.378 4.640 -0.000 0.000 0.195 22 D C 1.945 178.225 176.300 -0.033 0.000 0.997 22 D CA 2.001 56.033 54.000 0.053 0.000 0.840 22 D CB -0.550 40.309 40.800 0.098 0.000 0.947 22 D HN 0.540 nan 8.370 nan 0.000 0.452 23 H N 0.069 119.090 119.070 -0.082 0.000 2.456 23 H HA 0.026 4.582 4.556 -0.000 0.000 0.296 23 H C 1.338 176.591 175.328 -0.125 0.000 1.079 23 H CA 1.853 57.858 56.048 -0.072 0.000 1.322 23 H CB 0.117 29.861 29.762 -0.029 0.000 1.388 23 H HN 0.086 nan 8.280 nan 0.000 0.538 24 A N 0.158 122.792 122.820 -0.310 0.000 2.431 24 A HA 0.066 4.386 4.320 -0.000 0.000 0.239 24 A C 2.102 179.359 177.584 -0.544 0.000 1.230 24 A CA 0.227 52.015 52.037 -0.416 0.000 0.928 24 A CB -0.180 18.571 19.000 -0.415 0.000 1.006 24 A HN 0.699 nan 8.150 nan 0.000 0.520 25 Q N 0.519 119.957 119.800 -0.604 0.000 2.112 25 Q HA -0.246 4.094 4.340 -0.000 0.000 0.206 25 Q C 1.722 177.552 176.000 -0.283 0.000 0.987 25 Q CA 2.375 57.870 55.803 -0.513 0.000 0.858 25 Q CB -1.504 27.126 28.738 -0.179 0.000 0.905 25 Q HN 0.515 nan 8.270 nan 0.000 0.420 26 T N -1.422 112.982 114.554 -0.249 0.000 2.803 26 T HA -0.192 4.158 4.350 -0.000 0.000 0.269 26 T C 1.631 176.163 174.700 -0.281 0.000 1.052 26 T CA 1.532 63.483 62.100 -0.248 0.000 1.136 26 T CB -0.466 68.226 68.868 -0.293 0.000 0.864 26 T HN 0.412 nan 8.240 nan 0.000 0.467 27 H N 0.616 119.555 119.070 -0.218 0.000 2.448 27 H HA 0.316 4.872 4.556 -0.000 0.000 0.292 27 H C 2.237 177.457 175.328 -0.181 0.000 1.035 27 H CA 0.769 56.708 56.048 -0.183 0.000 1.349 27 H CB 0.028 29.675 29.762 -0.191 0.000 1.425 27 H HN 0.346 nan 8.280 nan 0.000 0.539 28 L N 0.484 121.619 121.223 -0.147 0.000 2.179 28 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 28 L C 2.592 179.415 176.870 -0.079 0.000 1.096 28 L CA 0.526 55.263 54.840 -0.171 0.000 0.779 28 L CB -0.193 41.619 42.059 -0.412 0.000 0.922 28 L HN 0.110 nan 8.230 nan 0.000 0.443 29 K N 0.929 121.284 120.400 -0.075 0.000 2.030 29 K HA -0.246 4.074 4.320 -0.000 0.000 0.222 29 K C 1.663 178.259 176.600 -0.008 0.000 1.056 29 K CA 2.044 58.319 56.287 -0.020 0.000 0.957 29 K CB -0.504 31.974 32.500 -0.037 0.000 0.727 29 K HN 0.347 nan 8.250 nan 0.000 0.452 30 G N -0.474 108.315 108.800 -0.019 0.000 3.061 30 G HA2 0.147 4.107 3.960 -0.000 0.000 0.208 30 G HA3 0.147 4.107 3.960 -0.000 0.000 0.208 30 G C 0.483 175.384 174.900 0.001 0.000 1.175 30 G CA 0.259 45.356 45.100 -0.005 0.000 0.812 30 G HN 0.500 nan 8.290 nan 0.000 0.523 31 G N -0.754 108.044 108.800 -0.004 0.000 2.630 31 G HA2 0.481 4.441 3.960 -0.000 0.000 0.223 31 G HA3 0.481 4.441 3.960 -0.000 0.000 0.223 31 G C -0.933 173.959 174.900 -0.014 0.000 1.434 31 G CA -0.264 44.833 45.100 -0.006 0.000 1.057 31 G HN 0.196 nan 8.290 nan 0.000 0.570 32 V N -0.143 119.753 119.914 -0.031 0.000 2.876 32 V HA 0.453 4.573 4.120 -0.000 0.000 0.312 32 V C -0.545 175.464 176.094 -0.143 0.000 1.085 32 V CA -0.556 61.694 62.300 -0.082 0.000 0.945 32 V CB 1.967 33.756 31.823 -0.056 0.000 1.017 32 V HN 0.477 nan 8.190 nan 0.000 0.428 33 L N 4.692 125.694 121.223 -0.369 0.000 2.287 33 L HA 0.694 5.034 4.340 -0.000 0.000 0.287 33 L C -0.297 176.265 176.870 -0.513 0.000 1.022 33 L CA -0.178 54.373 54.840 -0.482 0.000 0.814 33 L CB 1.528 43.085 42.059 -0.835 0.000 1.217 33 L HN 0.860 nan 8.230 nan 0.000 0.420 34 Q N 2.711 122.438 119.800 -0.121 0.000 2.418 34 Q HA 0.655 4.995 4.340 -0.000 0.000 0.282 34 Q C -1.998 174.075 176.000 0.121 0.000 1.044 34 Q CA -0.898 54.923 55.803 0.030 0.000 0.813 34 Q CB 2.715 31.461 28.738 0.013 0.000 1.428 34 Q HN 0.299 nan 8.270 nan 0.000 0.402 35 V N 2.635 122.624 119.914 0.126 0.000 2.398 35 V HA 0.326 4.446 4.120 -0.000 0.000 0.286 35 V C -0.510 175.571 176.094 -0.023 0.000 1.026 35 V CA -0.815 61.528 62.300 0.071 0.000 0.868 35 V CB 1.565 33.435 31.823 0.078 0.000 0.982 35 V HN 0.803 nan 8.190 nan 0.000 0.443 36 N N 4.337 123.009 118.700 -0.045 0.000 2.437 36 N HA 0.289 5.029 4.740 -0.000 0.000 0.243 36 N C 0.727 176.159 175.510 -0.129 0.000 1.041 36 N CA -0.088 52.929 53.050 -0.054 0.000 0.940 36 N CB 1.287 39.761 38.487 -0.021 0.000 1.133 36 N HN 0.643 nan 8.380 nan 0.000 0.506 37 L N 3.333 124.499 121.223 -0.095 0.000 2.156 37 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 37 L C 1.933 178.746 176.870 -0.094 0.000 1.095 37 L CA 0.804 55.586 54.840 -0.098 0.000 0.770 37 L CB -0.068 42.000 42.059 0.014 0.000 0.914 37 L HN 0.535 nan 8.230 nan 0.000 0.439 38 L N -1.178 120.006 121.223 -0.064 0.000 2.131 38 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 38 L C 2.554 179.363 176.870 -0.102 0.000 1.092 38 L CA 0.820 55.615 54.840 -0.076 0.000 0.759 38 L CB -0.626 41.412 42.059 -0.036 0.000 0.903 38 L HN 0.148 nan 8.230 nan 0.000 0.435 39 S N -0.300 115.368 115.700 -0.054 0.000 2.469 39 S HA -0.107 4.363 4.470 -0.000 0.000 0.238 39 S C 2.006 176.564 174.600 -0.071 0.000 0.998 39 S CA 0.824 59.030 58.200 0.010 0.000 0.957 39 S CB -0.226 62.974 63.200 -0.001 0.000 0.764 39 S HN 0.207 nan 8.310 nan 0.000 0.514 40 V N 2.805 122.614 119.914 -0.176 0.000 2.720 40 V HA -0.138 3.982 4.120 -0.000 0.000 0.256 40 V C 1.628 177.641 176.094 -0.135 0.000 1.082 40 V CA 1.218 63.394 62.300 -0.208 0.000 1.101 40 V CB -0.661 31.021 31.823 -0.234 0.000 0.693 40 V HN 0.506 nan 8.190 nan 0.000 0.479 41 N N -1.004 117.580 118.700 -0.193 0.000 2.521 41 N HA -0.020 4.720 4.740 -0.000 0.000 0.188 41 N C 0.901 176.250 175.510 -0.269 0.000 1.146 41 N CA 0.820 53.707 53.050 -0.272 0.000 0.893 41 N CB -0.025 38.201 38.487 -0.436 0.000 0.975 41 N HN 0.645 nan 8.380 nan 0.000 0.451 42 Y N -1.598 118.676 120.300 -0.044 0.000 2.641 42 Y HA 0.376 4.926 4.550 -0.000 0.000 0.248 42 Y C 1.482 177.361 175.900 -0.035 0.000 1.170 42 Y CA -0.385 57.696 58.100 -0.032 0.000 1.201 42 Y CB 1.283 39.726 38.460 -0.029 0.000 1.232 42 Y HN 0.084 nan 8.280 nan 0.000 0.537 43 G N -0.656 108.195 108.800 0.085 0.000 2.977 43 G HA2 0.244 4.204 3.960 -0.000 0.000 0.211 43 G HA3 0.244 4.204 3.960 -0.000 0.000 0.211 43 G C 0.255 175.147 174.900 -0.015 0.000 0.994 43 G CA -0.184 44.939 45.100 0.038 0.000 0.795 43 G HN 0.733 nan 8.290 nan 0.000 0.518 44 G N -0.913 107.847 108.800 -0.068 0.000 2.368 44 G HA2 0.497 4.457 3.960 -0.000 0.000 0.302 44 G HA3 0.497 4.457 3.960 -0.000 0.000 0.302 44 G C -3.459 171.269 174.900 -0.287 0.000 1.329 44 G CA -0.030 44.969 45.100 -0.169 0.000 0.935 44 G HN 0.338 nan 8.290 nan 0.000 0.590 45 P HA 0.497 nan 4.420 nan 0.000 0.271 45 P C -0.464 176.684 177.300 -0.253 0.000 1.216 45 P CA -0.092 62.632 63.100 -0.627 0.000 0.776 45 P CB 0.678 31.738 31.700 -1.067 0.000 0.881 46 R N 2.608 123.010 120.500 -0.164 0.000 2.287 46 R HA 0.369 4.709 4.340 -0.000 0.000 0.316 46 R C -0.941 175.401 176.300 0.070 0.000 1.050 46 R CA -0.787 55.305 56.100 -0.014 0.000 0.983 46 R CB -0.403 29.892 30.300 -0.008 0.000 1.140 46 R HN 0.340 nan 8.270 nan 0.000 0.528 47 L N 2.937 124.276 121.223 0.194 0.000 2.360 47 L HA 0.681 5.021 4.340 -0.000 0.000 0.276 47 L C -0.873 176.152 176.870 0.259 0.000 1.121 47 L CA 0.340 55.356 54.840 0.295 0.000 0.845 47 L CB 1.042 43.415 42.059 0.523 0.000 1.143 47 L HN 0.708 nan 8.230 nan 0.000 0.452 48 A N 4.319 127.277 122.820 0.230 0.000 2.539 48 A HA 0.905 5.225 4.320 -0.000 0.000 0.296 48 A C -1.180 176.535 177.584 0.218 0.000 1.073 48 A CA -0.265 51.908 52.037 0.227 0.000 0.700 48 A CB 1.400 20.480 19.000 0.133 0.000 1.296 48 A HN 1.188 nan 8.150 nan 0.000 0.405 49 A N 1.077 124.058 122.820 0.267 0.000 2.256 49 A HA 0.638 4.958 4.320 -0.000 0.000 0.317 49 A C -0.710 176.939 177.584 0.107 0.000 1.318 49 A CA -0.378 51.761 52.037 0.170 0.000 0.894 49 A CB 0.285 19.374 19.000 0.148 0.000 1.165 49 A HN 1.218 nan 8.150 nan 0.000 0.525 50 V N 1.698 121.640 119.914 0.047 0.000 2.513 50 V HA 0.857 4.977 4.120 -0.000 0.000 0.299 50 V C 0.389 176.490 176.094 0.011 0.000 1.035 50 V CA 0.108 62.428 62.300 0.033 0.000 0.889 50 V CB 1.289 33.130 31.823 0.031 0.000 0.988 50 V HN 1.319 nan 8.190 nan 0.000 0.440 51 A N 3.653 126.478 122.820 0.009 0.000 2.602 51 A HA 0.740 5.060 4.320 -0.000 0.000 0.290 51 A C -0.939 176.655 177.584 0.017 0.000 1.114 51 A CA -0.807 51.234 52.037 0.007 0.000 0.683 51 A CB 1.510 20.507 19.000 -0.006 0.000 1.281 51 A HN 0.762 nan 8.150 nan 0.000 0.416 52 N N -0.220 118.496 118.700 0.027 0.000 2.518 52 N HA 0.604 5.344 4.740 -0.000 0.000 0.283 52 N C -0.478 175.049 175.510 0.028 0.000 1.119 52 N CA 0.587 53.660 53.050 0.037 0.000 0.983 52 N CB 1.243 39.753 38.487 0.038 0.000 1.139 52 N HN 1.037 nan 8.380 nan 0.000 0.465 53 A N 2.145 124.970 122.820 0.009 0.000 2.357 53 A HA 0.706 5.026 4.320 -0.000 0.000 0.295 53 A C 0.573 178.145 177.584 -0.020 0.000 1.121 53 A CA -0.027 51.991 52.037 -0.031 0.000 0.742 53 A CB 0.286 19.205 19.000 -0.136 0.000 1.181 53 A HN 1.096 nan 8.150 nan 0.000 0.454 54 G N 1.462 110.262 108.800 0.001 0.000 2.601 54 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.261 54 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.261 54 G C 1.099 175.983 174.900 -0.027 0.000 1.289 54 G CA 0.887 45.975 45.100 -0.020 0.000 0.920 54 G HN 2.180 nan 8.290 nan 0.000 0.571 55 T N -2.345 112.166 114.554 -0.072 0.000 3.081 55 T HA 0.541 4.891 4.350 -0.000 0.000 0.255 55 T C 1.183 175.846 174.700 -0.061 0.000 1.113 55 T CA 1.777 63.831 62.100 -0.078 0.000 1.082 55 T CB 0.011 68.799 68.868 -0.133 0.000 0.939 55 T HN 2.302 nan 8.240 nan 0.000 0.506 56 A N -0.025 122.770 122.820 -0.042 0.000 3.339 56 A HA 0.721 5.041 4.320 -0.000 0.000 0.219 56 A C 0.288 178.005 177.584 0.222 0.000 0.974 56 A CA -0.286 51.830 52.037 0.132 0.000 1.050 56 A CB 0.122 19.164 19.000 0.071 0.000 1.271 56 A HN 0.709 nan 8.150 nan 0.000 0.565 57 G N -0.427 108.467 108.800 0.157 0.000 2.690 57 G HA2 0.621 4.581 3.960 -0.000 0.000 0.293 57 G HA3 0.621 4.581 3.960 -0.000 0.000 0.293 57 G C -1.898 173.042 174.900 0.067 0.000 1.399 57 G CA -0.634 44.446 45.100 -0.032 0.000 0.890 57 G HN 0.787 nan 8.290 nan 0.000 0.485 58 L N 1.209 122.395 121.223 -0.061 0.000 2.376 58 L HA 0.681 5.021 4.340 -0.000 0.000 0.275 58 L C -0.708 176.131 176.870 -0.051 0.000 0.987 58 L CA -0.760 54.102 54.840 0.037 0.000 0.828 58 L CB 1.456 43.629 42.059 0.190 0.000 1.249 58 L HN 0.459 nan 8.230 nan 0.000 0.409 59 I N 3.457 124.006 120.570 -0.036 0.000 2.365 59 I HA 0.405 4.575 4.170 -0.000 0.000 0.291 59 I C 0.119 176.236 176.117 -0.001 0.000 1.004 59 I CA -0.211 61.059 61.300 -0.050 0.000 1.311 59 I CB 1.607 39.562 38.000 -0.075 0.000 1.401 59 I HN 0.621 nan 8.210 nan 0.000 0.491 60 S N 6.735 122.439 115.700 0.008 0.000 2.733 60 S HA 0.411 4.881 4.470 -0.000 0.000 0.307 60 S C -0.882 173.760 174.600 0.070 0.000 1.127 60 S CA -0.482 57.742 58.200 0.040 0.000 1.097 60 S CB 0.338 63.543 63.200 0.010 0.000 1.003 60 S HN 0.415 nan 8.310 nan 0.000 0.477 61 F N 5.032 124.953 119.950 -0.048 0.000 2.329 61 F HA 0.435 4.962 4.527 -0.000 0.000 0.362 61 F C 0.216 176.019 175.800 0.005 0.000 1.113 61 F CA -0.481 57.483 58.000 -0.059 0.000 1.212 61 F CB 0.297 39.222 39.000 -0.125 0.000 1.509 61 F HN 0.542 nan 8.300 nan 0.000 0.546 62 E N 3.465 123.577 120.200 -0.147 0.000 2.242 62 E HA 0.435 4.785 4.350 -0.000 0.000 0.275 62 E C -0.989 175.550 176.600 -0.102 0.000 1.002 62 E CA -1.054 55.314 56.400 -0.053 0.000 0.841 62 E CB 2.353 32.034 29.700 -0.032 0.000 1.109 62 E HN 0.210 nan 8.360 nan 0.000 0.394 63 V N 2.698 122.643 119.914 0.052 0.000 2.333 63 V HA 0.096 4.216 4.120 -0.000 0.000 0.274 63 V C 0.228 176.368 176.094 0.077 0.000 1.028 63 V CA -0.760 61.582 62.300 0.070 0.000 0.851 63 V CB 0.841 32.751 31.823 0.145 0.000 1.000 63 V HN 0.785 nan 8.190 nan 0.000 0.456 64 S N 5.235 120.955 115.700 0.032 0.000 2.568 64 S HA 0.152 4.622 4.470 -0.000 0.000 0.282 64 S C -1.661 172.984 174.600 0.075 0.000 1.338 64 S CA -0.687 57.534 58.200 0.035 0.000 1.045 64 S CB 0.621 63.828 63.200 0.011 0.000 0.873 64 S HN 0.546 nan 8.310 nan 0.000 0.516 65 P HA -0.173 nan 4.420 nan 0.000 0.216 65 P C 0.957 178.296 177.300 0.064 0.000 1.150 65 P CA 1.525 64.652 63.100 0.045 0.000 0.843 65 P CB -0.197 31.503 31.700 0.001 0.000 0.787 66 D N -0.544 119.890 120.400 0.057 0.000 2.393 66 D HA -0.155 4.485 4.640 -0.000 0.000 0.220 66 D C 1.501 177.854 176.300 0.089 0.000 0.974 66 D CA 1.291 55.326 54.000 0.059 0.000 0.931 66 D CB -0.877 39.949 40.800 0.044 0.000 0.889 66 D HN 0.190 nan 8.370 nan 0.000 0.512 67 A N 0.467 123.369 122.820 0.137 0.000 1.984 67 A HA 0.166 4.486 4.320 -0.000 0.000 0.214 67 A C 1.327 179.097 177.584 0.311 0.000 1.173 67 A CA -0.038 52.130 52.037 0.218 0.000 0.673 67 A CB -0.123 19.025 19.000 0.247 0.000 0.830 67 A HN 0.143 nan 8.150 nan 0.000 0.453 68 V N -0.510 119.530 119.914 0.211 0.000 2.999 68 V HA 0.263 4.383 4.120 -0.000 0.000 0.307 68 V C 1.431 177.550 176.094 0.042 0.000 1.084 68 V CA 0.720 63.030 62.300 0.017 0.000 1.155 68 V CB 1.183 32.961 31.823 -0.076 0.000 0.975 68 V HN 0.465 nan 8.190 nan 0.000 0.490 69 A N 2.738 125.561 122.820 0.005 0.000 2.211 69 A HA 0.412 4.732 4.320 -0.000 0.000 0.208 69 A C 0.585 178.185 177.584 0.027 0.000 1.250 69 A CA 0.318 52.374 52.037 0.033 0.000 0.935 69 A CB 0.322 19.349 19.000 0.044 0.000 0.982 69 A HN 0.838 nan 8.150 nan 0.000 0.490 70 E N -1.005 119.206 120.200 0.019 0.000 2.451 70 E HA 0.310 4.660 4.350 -0.000 0.000 0.295 70 E C -2.180 174.482 176.600 0.104 0.000 0.966 70 E CA -0.634 55.793 56.400 0.045 0.000 0.808 70 E CB 1.132 30.841 29.700 0.015 0.000 1.242 70 E HN 0.375 nan 8.360 nan 0.000 0.412 71 W N 5.731 126.978 121.300 -0.089 0.000 2.900 71 W HA 0.478 5.138 4.660 -0.000 0.000 0.336 71 W C -1.811 174.643 176.519 -0.108 0.000 1.064 71 W CA -0.446 56.838 57.345 -0.100 0.000 1.237 71 W CB 1.934 31.335 29.460 -0.098 0.000 1.391 71 W HN 0.589 nan 8.180 nan 0.000 0.468 72 Q N 4.480 123.726 119.800 -0.922 0.000 2.309 72 Q HA 0.177 4.517 4.340 -0.000 0.000 0.270 72 Q C -0.612 174.603 176.000 -1.309 0.000 1.023 72 Q CA -0.490 54.747 55.803 -0.944 0.000 0.758 72 Q CB 2.019 30.405 28.738 -0.586 0.000 1.247 72 Q HN 0.291 nan 8.270 nan 0.000 0.455 73 N N 1.232 119.272 118.700 -1.101 0.000 2.419 73 N HA 0.207 4.947 4.740 -0.000 0.000 0.277 73 N C -0.956 174.201 175.510 -0.588 0.000 1.006 73 N CA -0.184 52.425 53.050 -0.734 0.000 0.923 73 N CB 0.747 39.055 38.487 -0.298 0.000 1.140 73 N HN 0.600 nan 8.380 nan 0.000 0.488 74 H N 0.938 119.893 119.070 -0.191 0.000 2.469 74 H HA 0.313 4.869 4.556 -0.000 0.000 0.286 74 H C -0.421 174.869 175.328 -0.062 0.000 1.106 74 H CA -0.238 55.744 56.048 -0.111 0.000 1.055 74 H CB 0.563 30.266 29.762 -0.099 0.000 1.618 74 H HN 0.360 nan 8.280 nan 0.000 0.559 75 Q N 0.515 120.321 119.800 0.010 0.000 2.365 75 Q HA 0.321 4.661 4.340 -0.000 0.000 0.269 75 Q C -0.361 175.645 176.000 0.009 0.000 1.061 75 Q CA -0.813 55.003 55.803 0.022 0.000 0.816 75 Q CB 2.725 31.477 28.738 0.023 0.000 1.325 75 Q HN 0.230 nan 8.270 nan 0.000 0.446 76 S N 2.011 117.719 115.700 0.012 0.000 2.560 76 S HA 0.070 4.540 4.470 -0.000 0.000 0.284 76 S C -1.733 172.870 174.600 0.005 0.000 1.327 76 S CA -1.009 57.195 58.200 0.006 0.000 1.055 76 S CB 0.442 63.646 63.200 0.006 0.000 0.868 76 S HN 0.374 nan 8.310 nan 0.000 0.506 77 P HA -0.118 nan 4.420 nan 0.000 0.218 77 P C 0.824 178.121 177.300 -0.004 0.000 1.146 77 P CA 1.218 64.319 63.100 0.002 0.000 0.813 77 P CB 0.084 31.783 31.700 -0.002 0.000 0.778 78 E N -0.451 119.745 120.200 -0.005 0.000 2.285 78 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 78 E C 1.696 178.289 176.600 -0.012 0.000 0.997 78 E CA 0.909 57.303 56.400 -0.010 0.000 0.845 78 E CB -0.100 29.595 29.700 -0.008 0.000 0.782 78 E HN 0.609 nan 8.360 nan 0.000 0.491 79 E N 0.783 120.979 120.200 -0.007 0.000 2.413 79 E HA 0.229 4.579 4.350 -0.000 0.000 0.203 79 E C 0.708 177.305 176.600 -0.005 0.000 0.957 79 E CA -0.064 56.331 56.400 -0.008 0.000 0.950 79 E CB 0.198 29.898 29.700 0.000 0.000 0.957 79 E HN -0.002 nan 8.360 nan 0.000 0.497 80 A N 3.687 126.510 122.820 0.005 0.000 2.498 80 A HA 0.272 4.592 4.320 -0.000 0.000 0.239 80 A C -1.845 175.745 177.584 0.010 0.000 1.068 80 A CA -0.997 51.051 52.037 0.018 0.000 0.766 80 A CB -0.204 18.816 19.000 0.033 0.000 1.003 80 A HN 0.199 nan 8.150 nan 0.000 0.497 81 P HA 0.329 nan 4.420 nan 0.000 0.277 81 P C 0.528 177.848 177.300 0.033 0.000 1.271 81 P CA 0.276 63.390 63.100 0.024 0.000 0.795 81 P CB 1.205 32.968 31.700 0.104 0.000 1.101 82 A N 0.191 123.033 122.820 0.037 0.000 1.975 82 A HA 0.432 4.752 4.320 -0.000 0.000 0.215 82 A C 1.043 178.649 177.584 0.036 0.000 1.170 82 A CA 1.415 53.469 52.037 0.029 0.000 0.656 82 A CB -0.645 18.371 19.000 0.027 0.000 0.821 82 A HN 0.811 nan 8.150 nan 0.000 0.449 83 A N -1.140 121.723 122.820 0.073 0.000 2.594 83 A HA 0.528 4.848 4.320 -0.000 0.000 0.296 83 A C -0.714 176.909 177.584 0.065 0.000 1.061 83 A CA 0.021 52.087 52.037 0.047 0.000 0.689 83 A CB 0.541 19.569 19.000 0.045 0.000 1.280 83 A HN 1.230 nan 8.150 nan 0.000 0.406 84 V N -0.112 119.785 119.914 -0.029 0.000 2.532 84 V HA 0.953 5.073 4.120 -0.000 0.000 0.295 84 V C -0.056 176.093 176.094 0.091 0.000 1.041 84 V CA -0.336 61.936 62.300 -0.047 0.000 0.926 84 V CB 1.001 32.581 31.823 -0.406 0.000 0.992 84 V HN 1.116 nan 8.190 nan 0.000 0.457 85 S N 3.745 119.527 115.700 0.137 0.000 2.588 85 S HA 0.970 5.440 4.470 -0.000 0.000 0.275 85 S C -0.908 173.897 174.600 0.342 0.000 1.130 85 S CA -0.658 57.639 58.200 0.162 0.000 0.855 85 S CB 1.847 65.050 63.200 0.005 0.000 1.116 85 S HN 1.435 nan 8.310 nan 0.000 0.472 86 F N -1.431 118.570 119.950 0.085 0.000 2.672 86 F HA 0.598 5.125 4.527 -0.000 0.000 0.311 86 F C -0.665 175.186 175.800 0.085 0.000 1.113 86 F CA -1.359 56.690 58.000 0.081 0.000 0.996 86 F CB 0.789 39.862 39.000 0.121 0.000 1.286 86 F HN 0.274 nan 8.300 nan 0.000 0.441 87 R N 2.412 123.026 120.500 0.190 0.000 2.523 87 R HA -0.078 4.262 4.340 -0.000 0.000 0.281 87 R C 0.757 177.116 176.300 0.097 0.000 0.969 87 R CA 0.388 56.553 56.100 0.108 0.000 1.093 87 R CB 0.078 30.462 30.300 0.140 0.000 0.917 87 R HN 0.946 nan 8.270 nan 0.000 0.408 88 N N 1.760 120.472 118.700 0.020 0.000 2.142 88 N HA -0.148 4.592 4.740 -0.000 0.000 0.186 88 N C 0.159 175.713 175.510 0.074 0.000 1.023 88 N CA 0.887 53.955 53.050 0.031 0.000 0.852 88 N CB 0.084 38.587 38.487 0.027 0.000 0.998 88 N HN 0.392 nan 8.380 nan 0.000 0.424 89 L N 1.456 122.718 121.223 0.065 0.000 2.282 89 L HA 0.518 4.858 4.340 -0.000 0.000 0.287 89 L C -0.129 176.792 176.870 0.084 0.000 1.075 89 L CA -0.597 54.276 54.840 0.054 0.000 0.839 89 L CB -0.009 42.071 42.059 0.035 0.000 1.219 89 L HN 0.160 nan 8.230 nan 0.000 0.434 90 A N 4.365 127.236 122.820 0.085 0.000 2.492 90 A HA 0.050 4.370 4.320 -0.000 0.000 0.236 90 A C -0.445 177.214 177.584 0.124 0.000 1.078 90 A CA -0.144 51.970 52.037 0.128 0.000 0.773 90 A CB -0.228 18.824 19.000 0.086 0.000 1.023 90 A HN 0.712 nan 8.150 nan 0.000 0.504 91 Y N 1.240 121.585 120.300 0.075 0.000 2.717 91 Y HA 0.300 4.850 4.550 -0.000 0.000 0.330 91 Y C 1.521 177.452 175.900 0.053 0.000 1.217 91 Y CA 1.321 59.459 58.100 0.063 0.000 1.506 91 Y CB 0.064 38.566 38.460 0.071 0.000 1.268 91 Y HN 1.556 nan 8.280 nan 0.000 0.561 92 G N 5.584 113.871 108.800 -0.856 0.000 3.246 92 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.227 92 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.227 92 G C 0.665 175.413 174.900 -0.253 0.000 1.291 92 G CA 0.436 45.141 45.100 -0.658 0.000 0.900 92 G HN 0.803 nan 8.290 nan 0.000 0.538 93 R N 0.856 121.273 120.500 -0.138 0.000 2.715 93 R HA 0.164 4.504 4.340 -0.000 0.000 0.266 93 R C 1.733 178.002 176.300 -0.052 0.000 0.981 93 R CA 1.398 57.466 56.100 -0.053 0.000 1.105 93 R CB -0.448 29.843 30.300 -0.014 0.000 0.953 93 R HN 0.877 nan 8.270 nan 0.000 0.432 94 T N -3.608 110.928 114.554 -0.029 0.000 2.985 94 T HA 0.069 4.419 4.350 -0.000 0.000 0.254 94 T C 0.937 175.630 174.700 -0.013 0.000 1.021 94 T CA -0.396 61.690 62.100 -0.023 0.000 0.957 94 T CB 0.247 69.104 68.868 -0.019 0.000 1.047 94 T HN 0.479 nan 8.240 nan 0.000 0.511 95 C N 1.946 121.238 119.300 -0.013 0.000 2.398 95 C HA 0.751 5.211 4.460 -0.000 0.000 0.364 95 C C 0.227 175.201 174.990 -0.027 0.000 1.219 95 C CA -0.536 58.473 59.018 -0.014 0.000 2.312 95 C CB 0.707 28.441 27.740 -0.011 0.000 2.428 95 C HN 0.435 nan 8.230 nan 0.000 0.564 96 V N 7.132 127.040 119.914 -0.011 0.000 2.370 96 V HA 0.175 4.295 4.120 -0.000 0.000 0.279 96 V C 1.006 177.088 176.094 -0.019 0.000 1.029 96 V CA -0.019 62.285 62.300 0.007 0.000 0.870 96 V CB 1.360 33.214 31.823 0.050 0.000 0.984 96 V HN 0.895 nan 8.190 nan 0.000 0.451 97 L N 4.105 125.317 121.223 -0.018 0.000 1.978 97 L HA -0.166 4.174 4.340 -0.000 0.000 0.218 97 L C 2.591 179.458 176.870 -0.004 0.000 1.075 97 L CA 2.294 57.123 54.840 -0.018 0.000 0.767 97 L CB -0.754 41.370 42.059 0.107 0.000 0.890 97 L HN 0.878 nan 8.230 nan 0.000 0.434 98 G N -0.178 108.638 108.800 0.027 0.000 2.505 98 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.220 98 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.220 98 G C 1.631 176.217 174.900 -0.522 0.000 1.145 98 G CA 1.312 46.362 45.100 -0.085 0.000 0.761 98 G HN 0.227 nan 8.290 nan 0.000 0.571 99 K N 0.386 120.562 120.400 -0.374 0.000 2.147 99 K HA -0.058 4.262 4.320 -0.000 0.000 0.205 99 K C 2.306 178.823 176.600 -0.138 0.000 1.049 99 K CA 1.756 57.874 56.287 -0.281 0.000 0.936 99 K CB -0.161 32.333 32.500 -0.009 0.000 0.722 99 K HN 0.512 nan 8.250 nan 0.000 0.446 100 E N -0.813 119.345 120.200 -0.070 0.000 2.102 100 E HA -0.080 4.270 4.350 -0.000 0.000 0.190 100 E C 1.783 178.355 176.600 -0.045 0.000 0.971 100 E CA 0.367 56.773 56.400 0.010 0.000 0.821 100 E CB -0.047 29.703 29.700 0.084 0.000 0.777 100 E HN 0.156 nan 8.360 nan 0.000 0.460 101 L N 0.215 121.380 121.223 -0.097 0.000 2.012 101 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 101 L C 1.132 177.773 176.870 -0.382 0.000 1.073 101 L CA 1.674 56.376 54.840 -0.231 0.000 0.748 101 L CB -0.322 41.587 42.059 -0.250 0.000 0.891 101 L HN 0.159 nan 8.230 nan 0.000 0.431 102 F N 0.061 119.849 119.950 -0.270 0.000 2.757 102 F HA 0.322 4.849 4.527 -0.000 0.000 0.292 102 F C 1.391 177.108 175.800 -0.139 0.000 1.204 102 F CA -0.178 57.694 58.000 -0.213 0.000 1.417 102 F CB -1.083 37.761 39.000 -0.260 0.000 1.001 102 F HN 0.030 nan 8.300 nan 0.000 0.508 103 G N 0.015 108.807 108.800 -0.014 0.000 2.483 103 G HA2 0.246 4.206 3.960 -0.000 0.000 0.248 103 G HA3 0.246 4.206 3.960 -0.000 0.000 0.248 103 G C 0.935 175.856 174.900 0.036 0.000 1.248 103 G CA 0.042 45.163 45.100 0.035 0.000 0.838 103 G HN 0.353 nan 8.290 nan 0.000 0.566 104 S N 1.065 116.806 115.700 0.069 0.000 2.428 104 S HA 0.031 4.501 4.470 -0.000 0.000 0.230 104 S C 2.137 176.773 174.600 0.061 0.000 1.014 104 S CA 1.079 59.316 58.200 0.062 0.000 0.957 104 S CB 0.049 63.291 63.200 0.069 0.000 0.784 104 S HN 0.927 nan 8.310 nan 0.000 0.499 105 A N 0.976 123.860 122.820 0.106 0.000 2.251 105 A HA 0.522 4.842 4.320 -0.000 0.000 0.209 105 A C 0.666 178.317 177.584 0.111 0.000 1.187 105 A CA -0.206 51.925 52.037 0.157 0.000 0.823 105 A CB -0.262 18.887 19.000 0.248 0.000 0.846 105 A HN 0.362 nan 8.150 nan 0.000 0.486 106 V N 0.593 120.467 119.914 -0.066 0.000 2.555 106 V HA 0.084 4.203 4.120 -0.000 0.000 0.286 106 V C 1.206 177.199 176.094 -0.167 0.000 1.044 106 V CA 0.231 62.335 62.300 -0.326 0.000 1.026 106 V CB 1.302 32.918 31.823 -0.345 0.000 0.981 106 V HN 0.685 nan 8.190 nan 0.000 0.480 107 E N 2.643 122.745 120.200 -0.164 0.000 2.330 107 E HA 0.090 4.440 4.350 -0.000 0.000 0.200 107 E C 0.373 176.936 176.600 -0.062 0.000 0.922 107 E CA 0.064 56.422 56.400 -0.070 0.000 0.935 107 E CB 0.674 30.357 29.700 -0.028 0.000 0.917 107 E HN 0.643 nan 8.360 nan 0.000 0.491 108 Q N 0.625 120.368 119.800 -0.095 0.000 2.337 108 Q HA 0.481 4.821 4.340 -0.000 0.000 0.260 108 Q C -1.751 174.211 176.000 -0.064 0.000 0.982 108 Q CA -0.369 55.407 55.803 -0.045 0.000 0.734 108 Q CB 1.758 30.484 28.738 -0.021 0.000 1.272 108 Q HN 0.175 nan 8.270 nan 0.000 0.461 109 A N 2.552 125.370 122.820 -0.003 0.000 2.317 109 A HA 0.934 5.254 4.320 -0.000 0.000 0.327 109 A C -0.826 176.862 177.584 0.172 0.000 1.178 109 A CA -0.370 51.680 52.037 0.022 0.000 0.817 109 A CB 1.150 20.118 19.000 -0.053 0.000 1.189 109 A HN 0.668 nan 8.150 nan 0.000 0.489 110 S N 0.622 116.392 115.700 0.116 0.000 2.541 110 S HA 0.726 5.196 4.470 -0.000 0.000 0.271 110 S C -1.295 173.354 174.600 0.081 0.000 1.133 110 S CA -0.477 57.787 58.200 0.107 0.000 0.876 110 S CB 1.344 64.575 63.200 0.052 0.000 1.105 110 S HN 0.544 nan 8.310 nan 0.000 0.470 111 L N 1.942 123.203 121.223 0.062 0.000 2.386 111 L HA 0.611 4.951 4.340 -0.000 0.000 0.271 111 L C -0.523 176.253 176.870 -0.157 0.000 0.993 111 L CA -0.249 54.564 54.840 -0.046 0.000 0.819 111 L CB 1.893 44.018 42.059 0.109 0.000 1.294 111 L HN 0.612 nan 8.230 nan 0.000 0.414 112 Q N 2.567 122.106 119.800 -0.435 0.000 2.271 112 Q HA 0.567 4.907 4.340 -0.000 0.000 0.268 112 Q C -1.623 173.847 176.000 -0.883 0.000 1.021 112 Q CA -0.536 54.978 55.803 -0.481 0.000 0.802 112 Q CB 2.600 31.120 28.738 -0.364 0.000 1.282 112 Q HN 0.331 nan 8.270 nan 0.000 0.431 113 F N 1.366 121.052 119.950 -0.440 0.000 2.440 113 F HA 0.624 5.151 4.527 -0.000 0.000 0.328 113 F C -0.367 175.117 175.800 -0.527 0.000 1.070 113 F CA -0.519 57.288 58.000 -0.322 0.000 1.011 113 F CB 0.930 39.886 39.000 -0.072 0.000 1.226 113 F HN 0.382 nan 8.300 nan 0.000 0.491 114 Y N -0.581 119.877 120.300 0.262 0.000 2.597 114 Y HA 0.562 5.112 4.550 -0.000 0.000 0.340 114 Y C -0.705 175.335 175.900 0.234 0.000 1.097 114 Y CA -1.689 56.543 58.100 0.220 0.000 1.037 114 Y CB 1.982 40.565 38.460 0.206 0.000 1.305 114 Y HN 0.488 nan 8.280 nan 0.000 0.463 115 K N -0.089 120.529 120.400 0.363 0.000 2.400 115 K HA 0.694 5.014 4.320 -0.000 0.000 0.246 115 K C -1.173 175.581 176.600 0.256 0.000 0.995 115 K CA -1.297 55.139 56.287 0.248 0.000 0.840 115 K CB 2.452 35.045 32.500 0.155 0.000 1.293 115 K HN 0.660 nan 8.250 nan 0.000 0.445 116 R N 1.743 122.375 120.500 0.218 0.000 2.248 116 R HA 0.117 4.457 4.340 -0.000 0.000 0.337 116 R C -1.900 174.466 176.300 0.110 0.000 1.085 116 R CA -1.608 54.599 56.100 0.178 0.000 0.934 116 R CB 0.088 30.494 30.300 0.176 0.000 1.034 116 R HN 0.479 nan 8.270 nan 0.000 0.465 117 P HA -0.270 nan 4.420 nan 0.000 0.225 117 P C -0.520 176.809 177.300 0.048 0.000 1.154 117 P CA 1.635 64.770 63.100 0.059 0.000 0.933 117 P CB 0.177 31.901 31.700 0.040 0.000 0.790 118 Q N -0.912 118.914 119.800 0.045 0.000 2.377 118 Q HA 0.431 4.771 4.340 -0.000 0.000 0.249 118 Q C 0.685 176.710 176.000 0.041 0.000 1.005 118 Q CA 0.158 55.982 55.803 0.036 0.000 0.912 118 Q CB 0.238 28.993 28.738 0.028 0.000 1.223 118 Q HN 0.255 nan 8.270 nan 0.000 0.459 119 G N 2.404 111.225 108.800 0.035 0.000 2.225 119 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.264 119 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.264 119 G C 0.125 175.050 174.900 0.041 0.000 1.060 119 G CA -0.148 44.972 45.100 0.033 0.000 0.833 119 G HN 0.750 nan 8.290 nan 0.000 0.498 120 G N -0.385 108.444 108.800 0.048 0.000 2.716 120 G HA2 0.585 4.545 3.960 -0.000 0.000 0.333 120 G HA3 0.585 4.545 3.960 -0.000 0.000 0.333 120 G C 0.752 175.678 174.900 0.043 0.000 1.168 120 G CA 1.107 46.241 45.100 0.056 0.000 1.064 120 G HN 0.751 nan 8.290 nan 0.000 0.479 121 S N 2.443 118.158 115.700 0.026 0.000 2.349 121 S HA -0.012 4.458 4.470 -0.000 0.000 0.216 121 S C 1.482 176.089 174.600 0.012 0.000 1.033 121 S CA 1.025 59.228 58.200 0.005 0.000 1.021 121 S CB -0.062 63.123 63.200 -0.024 0.000 0.968 121 S HN 0.781 nan 8.310 nan 0.000 0.426 122 R N 0.367 120.883 120.500 0.026 0.000 2.888 122 R HA 0.611 4.951 4.340 -0.000 0.000 0.266 122 R C -3.184 173.204 176.300 0.147 0.000 1.020 122 R CA -2.408 53.735 56.100 0.072 0.000 0.963 122 R CB -0.090 30.219 30.300 0.016 0.000 1.197 122 R HN 0.026 nan 8.270 nan 0.000 0.481 123 P HA -0.136 nan 4.420 nan 0.000 0.265 123 P C -0.521 176.825 177.300 0.075 0.000 1.167 123 P CA 0.618 63.814 63.100 0.160 0.000 0.760 123 P CB 0.413 32.222 31.700 0.182 0.000 0.783 124 E N 0.684 120.830 120.200 -0.090 0.000 2.467 124 E HA 0.173 4.523 4.350 -0.000 0.000 0.213 124 E C -0.121 175.968 176.600 -0.852 0.000 0.823 124 E CA 0.175 56.249 56.400 -0.542 0.000 1.233 124 E CB 0.280 29.448 29.700 -0.888 0.000 1.233 124 E HN 0.354 nan 8.360 nan 0.000 0.585 125 F N 0.141 120.204 119.950 0.188 0.000 2.620 125 F HA 0.610 5.137 4.527 -0.000 0.000 0.320 125 F C -0.507 175.376 175.800 0.138 0.000 1.069 125 F CA -1.422 56.666 58.000 0.147 0.000 0.953 125 F CB 1.940 41.016 39.000 0.128 0.000 1.322 125 F HN -0.293 nan 8.300 nan 0.000 0.479 126 V N 1.484 121.480 119.914 0.138 0.000 2.888 126 V HA 0.561 4.681 4.120 -0.000 0.000 0.309 126 V C -1.666 174.336 176.094 -0.153 0.000 1.114 126 V CA -0.752 61.376 62.300 -0.286 0.000 0.940 126 V CB 2.157 33.502 31.823 -0.796 0.000 1.021 126 V HN 0.778 nan 8.190 nan 0.000 0.426 127 K N 5.757 126.076 120.400 -0.134 0.000 2.575 127 K HA 0.599 4.919 4.320 -0.000 0.000 0.236 127 K C -1.541 175.027 176.600 -0.053 0.000 0.976 127 K CA -0.627 55.664 56.287 0.006 0.000 0.985 127 K CB 0.994 33.606 32.500 0.187 0.000 1.198 127 K HN 0.623 nan 8.250 nan 0.000 0.464 128 L N 2.520 123.722 121.223 -0.035 0.000 2.380 128 L HA 0.394 4.734 4.340 -0.000 0.000 0.273 128 L C 0.736 177.642 176.870 0.060 0.000 1.138 128 L CA 0.217 55.069 54.840 0.021 0.000 0.832 128 L CB 1.379 43.495 42.059 0.096 0.000 1.124 128 L HN 0.639 nan 8.230 nan 0.000 0.454 132 Y N 0.791 121.078 120.300 -0.022 0.000 2.545 132 Y HA 0.198 4.748 4.550 -0.000 0.000 0.324 132 Y C 1.474 177.372 175.900 -0.003 0.000 1.220 132 Y CA -0.620 57.473 58.100 -0.012 0.000 1.290 132 Y CB 0.562 39.014 38.460 -0.013 0.000 1.355 132 Y HN 0.498 nan 8.280 nan 0.000 0.516 133 D N 0.332 120.836 120.400 0.173 0.000 2.126 133 D HA -0.214 4.426 4.640 -0.000 0.000 0.190 133 D C 1.340 177.689 176.300 0.082 0.000 1.001 133 D CA 2.091 56.149 54.000 0.097 0.000 0.841 133 D CB -0.628 40.223 40.800 0.085 0.000 0.949 133 D HN 0.758 nan 8.370 nan 0.000 0.446 134 D N 1.035 121.489 120.400 0.089 0.000 2.417 134 D HA -0.202 4.438 4.640 -0.000 0.000 0.225 134 D C 0.246 176.578 176.300 0.053 0.000 0.983 134 D CA 0.459 54.492 54.000 0.056 0.000 0.949 134 D CB -0.607 40.214 40.800 0.035 0.000 0.879 134 D HN 0.229 nan 8.370 nan 0.000 0.520 135 K N -1.598 118.842 120.400 0.068 0.000 3.016 135 K HA -0.189 4.131 4.320 -0.000 0.000 0.262 135 K C 0.119 176.750 176.600 0.051 0.000 1.043 135 K CA 0.505 56.825 56.287 0.055 0.000 0.761 135 K CB -1.512 31.011 32.500 0.039 0.000 1.230 135 K HN 0.265 nan 8.250 nan 0.000 0.485 136 V N -1.458 118.492 119.914 0.060 0.000 3.629 136 V HA -0.022 4.098 4.120 -0.000 0.000 0.194 136 V C 0.558 176.683 176.094 0.052 0.000 1.343 136 V CA 0.399 62.725 62.300 0.043 0.000 1.292 136 V CB 1.063 32.899 31.823 0.021 0.000 1.287 136 V HN 0.239 nan 8.190 nan 0.000 0.554 137 S N 1.577 117.305 115.700 0.047 0.000 2.560 137 S HA 0.403 4.873 4.470 -0.000 0.000 0.284 137 S C -0.332 174.375 174.600 0.179 0.000 1.327 137 S CA 0.291 58.502 58.200 0.019 0.000 1.055 137 S CB 0.283 63.373 63.200 -0.183 0.000 0.868 137 S HN 0.381 nan 8.310 nan 0.000 0.506 138 K N 0.886 121.359 120.400 0.122 0.000 2.555 138 K HA 0.626 4.946 4.320 -0.000 0.000 0.279 138 K C -1.435 175.168 176.600 0.005 0.000 0.986 138 K CA -0.779 55.577 56.287 0.116 0.000 0.880 138 K CB 2.195 34.719 32.500 0.040 0.000 1.474 138 K HN 0.514 nan 8.250 nan 0.000 0.433 139 S N 0.508 116.083 115.700 -0.208 0.000 2.533 139 S HA 0.458 4.928 4.470 -0.000 0.000 0.271 139 S C -1.835 172.369 174.600 -0.659 0.000 1.143 139 S CA -0.869 57.150 58.200 -0.302 0.000 0.891 139 S CB 1.106 64.258 63.200 -0.080 0.000 1.105 139 S HN 0.617 nan 8.310 nan 0.000 0.468 140 H N 1.284 120.194 119.070 -0.267 0.000 3.108 140 H HA 0.420 4.976 4.556 -0.000 0.000 0.329 140 H C -0.976 174.177 175.328 -0.292 0.000 0.978 140 H CA -0.537 55.390 56.048 -0.201 0.000 1.413 140 H CB 0.695 30.398 29.762 -0.098 0.000 1.670 140 H HN 0.509 nan 8.280 nan 0.000 0.512 141 H N 1.910 121.037 119.070 0.095 0.000 2.459 141 H HA 0.439 4.995 4.556 -0.000 0.000 0.332 141 H C 0.018 175.365 175.328 0.032 0.000 1.094 141 H CA -0.592 55.495 56.048 0.064 0.000 1.224 141 H CB 1.997 31.794 29.762 0.058 0.000 1.449 141 H HN 0.682 nan 8.280 nan 0.000 0.484 142 T N 0.424 115.055 114.554 0.128 0.000 2.841 142 T HA 0.663 5.013 4.350 -0.000 0.000 0.283 142 T C 0.079 174.828 174.700 0.081 0.000 1.000 142 T CA -0.581 61.555 62.100 0.060 0.000 0.977 142 T CB 0.469 69.337 68.868 0.001 0.000 0.979 142 T HN 0.788 nan 8.240 nan 0.000 0.446 143 C N 0.958 120.302 119.300 0.074 0.000 3.332 143 C HA 0.963 5.423 4.460 -0.000 0.000 0.329 143 C C 0.376 175.493 174.990 0.212 0.000 1.434 143 C CA -1.278 57.820 59.018 0.134 0.000 1.314 143 C CB 0.823 28.630 27.740 0.112 0.000 1.664 143 C HN 1.291 nan 8.230 nan 0.000 0.457 144 A N 0.558 123.504 122.820 0.210 0.000 2.340 144 A HA 0.679 4.999 4.320 -0.000 0.000 0.268 144 A C -0.183 177.438 177.584 0.062 0.000 1.100 144 A CA -0.271 51.842 52.037 0.127 0.000 0.803 144 A CB 0.098 19.148 19.000 0.084 0.000 1.043 144 A HN 0.820 nan 8.150 nan 0.000 0.488 151 P HA 0.508 nan 4.420 nan 0.000 0.281 151 P C -0.498 176.826 177.300 0.041 0.000 1.286 151 P CA -0.210 62.916 63.100 0.043 0.000 0.772 151 P CB 0.677 32.400 31.700 0.038 0.000 0.862 152 A N 2.390 125.234 122.820 0.040 0.000 2.545 152 A HA 0.233 4.553 4.320 -0.000 0.000 0.277 152 A C 1.400 179.009 177.584 0.041 0.000 1.301 152 A CA 0.257 52.321 52.037 0.046 0.000 0.935 152 A CB -0.178 18.852 19.000 0.050 0.000 1.093 152 A HN 0.428 nan 8.150 nan 0.000 0.519 153 S N -0.212 115.509 115.700 0.035 0.000 2.310 153 S HA -0.007 4.463 4.470 -0.000 0.000 0.176 153 S C 0.760 175.371 174.600 0.017 0.000 1.002 153 S CA 0.238 58.455 58.200 0.029 0.000 1.105 153 S CB -0.329 62.891 63.200 0.032 0.000 0.852 153 S HN 0.537 nan 8.310 nan 0.000 0.475 154 D N 1.796 122.211 120.400 0.024 0.000 2.948 154 D HA 0.092 4.732 4.640 -0.000 0.000 0.241 154 D C 0.931 177.238 176.300 0.011 0.000 1.198 154 D CA -0.050 53.960 54.000 0.016 0.000 0.926 154 D CB 0.065 40.897 40.800 0.054 0.000 1.151 154 D HN 0.097 nan 8.370 nan 0.000 0.441 155 R N -0.218 120.282 120.500 -0.000 0.000 2.148 155 R HA -0.027 4.313 4.340 -0.000 0.000 0.227 155 R C 1.795 178.063 176.300 -0.054 0.000 1.103 155 R CA 0.336 56.431 56.100 -0.007 0.000 0.983 155 R CB -0.164 30.142 30.300 0.010 0.000 0.874 155 R HN 0.390 nan 8.270 nan 0.000 0.451 156 L N -0.219 120.949 121.223 -0.092 0.000 2.592 156 L HA 0.156 4.496 4.340 -0.000 0.000 0.227 156 L C 2.129 178.938 176.870 -0.103 0.000 1.127 156 L CA 0.041 54.782 54.840 -0.166 0.000 0.884 156 L CB -0.156 41.779 42.059 -0.208 0.000 1.065 156 L HN -0.009 nan 8.230 nan 0.000 0.457 157 R N 0.746 121.200 120.500 -0.077 0.000 2.200 157 R HA -0.129 4.211 4.340 -0.000 0.000 0.234 157 R C 1.187 177.466 176.300 -0.034 0.000 1.127 157 R CA 1.329 57.372 56.100 -0.096 0.000 0.989 157 R CB -0.103 30.057 30.300 -0.232 0.000 0.869 157 R HN 0.480 nan 8.270 nan 0.000 0.459 158 N N -0.063 118.629 118.700 -0.012 0.000 2.214 158 N HA 0.018 4.758 4.740 -0.000 0.000 0.214 158 N C -0.745 174.782 175.510 0.029 0.000 1.132 158 N CA -0.295 52.768 53.050 0.021 0.000 0.856 158 N CB 0.623 39.129 38.487 0.031 0.000 1.020 158 N HN 0.043 nan 8.380 nan 0.000 0.509 159 E N 1.168 121.369 120.200 0.001 0.000 2.319 159 E HA 0.218 4.568 4.350 -0.000 0.000 0.268 159 E C -0.028 176.749 176.600 0.294 0.000 1.050 159 E CA 0.142 56.547 56.400 0.009 0.000 0.878 159 E CB 1.456 30.860 29.700 -0.494 0.000 1.066 159 E HN 0.218 nan 8.360 nan 0.000 0.406 163 G N 2.297 110.994 108.800 -0.172 0.000 2.340 163 G HA2 0.538 4.498 3.960 -0.000 0.000 0.298 163 G HA3 0.538 4.498 3.960 -0.000 0.000 0.298 163 G C -1.727 173.138 174.900 -0.058 0.000 1.498 163 G CA -0.363 44.630 45.100 -0.179 0.000 0.847 163 G HN 0.206 nan 8.290 nan 0.000 0.594 164 Q N -0.959 118.817 119.800 -0.041 0.000 2.327 164 Q HA 0.675 5.015 4.340 -0.000 0.000 0.265 164 Q C -1.854 174.170 176.000 0.040 0.000 0.993 164 Q CA -1.044 54.793 55.803 0.056 0.000 0.885 164 Q CB 2.408 31.143 28.738 -0.006 0.000 1.379 164 Q HN 0.679 nan 8.270 nan 0.000 0.408 165 V N 3.316 123.227 119.914 -0.006 0.000 2.555 165 V HA 0.479 4.599 4.120 -0.000 0.000 0.302 165 V C -0.404 175.570 176.094 -0.201 0.000 1.038 165 V CA -0.876 61.373 62.300 -0.085 0.000 0.887 165 V CB 1.716 33.488 31.823 -0.085 0.000 0.991 165 V HN 0.858 nan 8.190 nan 0.000 0.434 166 L N 5.379 126.464 121.223 -0.229 0.000 2.312 166 L HA 0.630 4.970 4.340 -0.000 0.000 0.281 166 L C -0.845 175.964 176.870 -0.101 0.000 1.070 166 L CA -0.224 54.431 54.840 -0.308 0.000 0.805 166 L CB 1.057 42.908 42.059 -0.347 0.000 1.174 166 L HN 0.562 nan 8.230 nan 0.000 0.434 170 K N 0.185 120.577 120.400 -0.012 0.000 1.973 170 K HA -0.044 4.276 4.320 -0.000 0.000 0.212 170 K C 1.719 178.311 176.600 -0.015 0.000 1.047 170 K CA 2.021 58.303 56.287 -0.009 0.000 0.937 170 K CB -0.885 31.613 32.500 -0.004 0.000 0.721 170 K HN 0.126 nan 8.250 nan 0.000 0.440 171 T N 1.474 116.018 114.554 -0.016 0.000 2.685 171 T HA -0.223 4.127 4.350 -0.000 0.000 0.268 171 T C 2.031 176.702 174.700 -0.050 0.000 1.034 171 T CA 1.615 63.699 62.100 -0.027 0.000 1.149 171 T CB -0.388 68.472 68.868 -0.013 0.000 0.860 171 T HN 0.391 nan 8.240 nan 0.000 0.449 172 A N 1.088 123.882 122.820 -0.044 0.000 1.972 172 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 172 A C 2.574 180.134 177.584 -0.041 0.000 1.169 172 A CA 1.782 53.787 52.037 -0.054 0.000 0.635 172 A CB -0.597 18.375 19.000 -0.046 0.000 0.810 172 A HN 0.463 nan 8.150 nan 0.000 0.446 173 S N -0.121 115.565 115.700 -0.023 0.000 2.414 173 S HA -0.052 4.418 4.470 -0.000 0.000 0.227 173 S C 2.201 176.802 174.600 0.001 0.000 1.022 173 S CA 1.081 59.277 58.200 -0.006 0.000 0.958 173 S CB -0.135 63.065 63.200 0.001 0.000 0.797 173 S HN 0.618 nan 8.310 nan 0.000 0.493 174 S N 1.958 117.651 115.700 -0.011 0.000 2.356 174 S HA 0.049 4.519 4.470 -0.000 0.000 0.223 174 S C 1.764 176.367 174.600 0.004 0.000 1.032 174 S CA 0.736 58.936 58.200 0.000 0.000 1.005 174 S CB -0.414 62.772 63.200 -0.025 0.000 0.867 174 S HN 0.364 nan 8.310 nan 0.000 0.449 175 L N 1.330 122.505 121.223 -0.079 0.000 2.046 175 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 175 L C 2.815 179.700 176.870 0.025 0.000 1.077 175 L CA 1.608 56.363 54.840 -0.141 0.000 0.747 175 L CB -0.453 41.412 42.059 -0.323 0.000 0.896 175 L HN 0.437 nan 8.230 nan 0.000 0.432 176 Q N 0.184 119.987 119.800 0.007 0.000 2.061 176 Q HA -0.318 4.022 4.340 -0.000 0.000 0.204 176 Q C 2.237 178.273 176.000 0.060 0.000 0.984 176 Q CA 2.208 58.029 55.803 0.030 0.000 0.846 176 Q CB -0.071 28.674 28.738 0.011 0.000 0.902 176 Q HN 0.349 nan 8.270 nan 0.000 0.421 177 K N -0.468 119.971 120.400 0.065 0.000 2.032 177 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 177 K C 1.781 178.435 176.600 0.089 0.000 1.048 177 K CA 1.627 57.950 56.287 0.061 0.000 0.927 177 K CB -0.487 32.049 32.500 0.059 0.000 0.712 177 K HN 0.428 nan 8.250 nan 0.000 0.441 178 W N 0.992 122.264 121.300 -0.047 0.000 2.342 178 W HA -0.205 4.455 4.660 -0.000 0.000 0.297 178 W C 1.850 178.352 176.519 -0.029 0.000 1.213 178 W CA 2.125 59.448 57.345 -0.037 0.000 1.251 178 W CB -0.213 29.215 29.460 -0.053 0.000 1.136 178 W HN 0.209 nan 8.180 nan 0.000 0.526 179 A N 0.601 123.533 122.820 0.188 0.000 1.898 179 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 179 A C 2.088 179.601 177.584 -0.120 0.000 1.181 179 A CA 1.417 53.474 52.037 0.034 0.000 0.620 179 A CB -0.676 18.405 19.000 0.135 0.000 0.819 179 A HN 0.195 nan 8.150 nan 0.000 0.442 180 R N 0.003 120.461 120.500 -0.069 0.000 2.083 180 R HA -0.163 4.177 4.340 -0.000 0.000 0.237 180 R C 2.235 178.457 176.300 -0.131 0.000 1.137 180 R CA 1.787 57.841 56.100 -0.077 0.000 0.951 180 R CB -1.016 29.259 30.300 -0.042 0.000 0.851 180 R HN 0.759 nan 8.270 nan 0.000 0.434 181 Q N 0.523 120.217 119.800 -0.177 0.000 2.152 181 Q HA -0.180 4.160 4.340 -0.000 0.000 0.206 181 Q C 1.703 177.547 176.000 -0.260 0.000 0.985 181 Q CA 1.246 56.922 55.803 -0.211 0.000 0.863 181 Q CB -0.060 28.526 28.738 -0.253 0.000 0.904 181 Q HN 0.301 nan 8.270 nan 0.000 0.422 182 Q N -0.363 119.214 119.800 -0.371 0.000 2.515 182 Q HA 0.036 4.376 4.340 -0.000 0.000 0.212 182 Q C 1.266 177.163 176.000 -0.171 0.000 0.970 182 Q CA 0.865 56.470 55.803 -0.330 0.000 0.941 182 Q CB -0.269 28.185 28.738 -0.473 0.000 0.998 182 Q HN 0.453 nan 8.270 nan 0.000 0.518 183 G N 1.776 110.497 108.800 -0.132 0.000 2.665 183 G HA2 -0.435 3.525 3.960 -0.000 0.000 0.326 183 G HA3 -0.435 3.525 3.960 -0.000 0.000 0.326 183 G C 0.905 175.772 174.900 -0.055 0.000 1.231 183 G CA 1.594 46.647 45.100 -0.078 0.000 0.992 183 G HN 0.597 nan 8.290 nan 0.000 0.549 184 S N 1.220 116.902 115.700 -0.031 0.000 2.556 184 S HA 0.521 4.991 4.470 -0.000 0.000 0.216 184 S C 1.410 176.032 174.600 0.036 0.000 0.970 184 S CA 0.931 59.129 58.200 -0.003 0.000 0.912 184 S CB 0.141 63.348 63.200 0.011 0.000 0.790 184 S HN 1.829 nan 8.310 nan 0.000 0.504 185 G N 0.647 109.454 108.800 0.012 0.000 2.732 185 G HA2 0.457 4.417 3.960 -0.000 0.000 0.244 185 G HA3 0.457 4.417 3.960 -0.000 0.000 0.244 185 G C 0.274 175.238 174.900 0.106 0.000 1.226 185 G CA -0.157 44.968 45.100 0.043 0.000 0.860 185 G HN 0.569 nan 8.290 nan 0.000 0.583 186 G N -2.028 106.856 108.800 0.140 0.000 2.412 186 G HA2 0.517 4.477 3.960 -0.000 0.000 0.318 186 G HA3 0.517 4.477 3.960 -0.000 0.000 0.318 186 G C -1.044 173.967 174.900 0.186 0.000 1.146 186 G CA -0.391 44.834 45.100 0.207 0.000 0.882 186 G HN 0.744 nan 8.290 nan 0.000 0.501 187 V N 2.176 122.226 119.914 0.226 0.000 2.483 187 V HA 0.362 4.482 4.120 -0.000 0.000 0.297 187 V C -0.529 175.698 176.094 0.222 0.000 1.027 187 V CA -1.173 61.300 62.300 0.289 0.000 0.855 187 V CB 1.803 33.867 31.823 0.402 0.000 0.995 187 V HN 0.547 nan 8.190 nan 0.000 0.424 188 K N 3.951 124.463 120.400 0.186 0.000 2.263 188 K HA 0.459 4.779 4.320 -0.000 0.000 0.282 188 K C -0.591 176.035 176.600 0.043 0.000 1.089 188 K CA -0.233 56.118 56.287 0.107 0.000 0.907 188 K CB 1.610 34.158 32.500 0.080 0.000 1.148 188 K HN 0.466 nan 8.250 nan 0.000 0.470 189 V N 2.999 122.922 119.914 0.015 0.000 2.509 189 V HA 0.328 4.448 4.120 -0.000 0.000 0.284 189 V C 0.326 176.346 176.094 -0.124 0.000 1.047 189 V CA -0.367 61.837 62.300 -0.161 0.000 0.952 189 V CB 1.558 33.361 31.823 -0.032 0.000 0.988 189 V HN 0.665 nan 8.190 nan 0.000 0.469 190 T N 5.779 120.186 114.554 -0.246 0.000 2.881 190 T HA 0.571 4.921 4.350 -0.000 0.000 0.290 190 T C -0.649 173.929 174.700 -0.204 0.000 1.000 190 T CA -0.429 61.578 62.100 -0.156 0.000 0.978 190 T CB 1.326 70.143 68.868 -0.085 0.000 0.997 190 T HN 0.361 nan 8.240 nan 0.000 0.443 191 L N 3.646 124.732 121.223 -0.229 0.000 2.280 191 L HA 0.505 4.845 4.340 -0.000 0.000 0.287 191 L C 0.095 176.886 176.870 -0.132 0.000 1.023 191 L CA -0.787 53.893 54.840 -0.266 0.000 0.819 191 L CB 0.906 42.646 42.059 -0.532 0.000 1.212 191 L HN 0.511 nan 8.230 nan 0.000 0.420 192 N N 5.305 123.989 118.700 -0.028 0.000 2.558 192 N HA 0.289 5.029 4.740 -0.000 0.000 0.242 192 N C -2.146 173.326 175.510 -0.064 0.000 0.979 192 N CA -1.921 51.083 53.050 -0.077 0.000 0.931 192 N CB 2.034 40.558 38.487 0.061 0.000 1.122 192 N HN 0.190 nan 8.380 nan 0.000 0.508 193 P HA -0.024 nan 4.420 nan 0.000 0.222 193 P C 0.293 177.653 177.300 0.100 0.000 1.147 193 P CA 0.920 64.011 63.100 -0.014 0.000 0.790 193 P CB 0.547 32.148 31.700 -0.165 0.000 0.780 194 D N -1.025 119.344 120.400 -0.050 0.000 2.162 194 D HA 0.013 4.653 4.640 -0.000 0.000 0.203 194 D C 1.645 177.757 176.300 -0.313 0.000 0.967 194 D CA 0.991 54.946 54.000 -0.076 0.000 0.840 194 D CB -0.233 40.578 40.800 0.018 0.000 0.972 194 D HN 0.233 nan 8.370 nan 0.000 0.482 195 L N -0.690 120.394 121.223 -0.232 0.000 2.640 195 L HA 0.185 4.525 4.340 -0.000 0.000 0.230 195 L C -0.065 176.601 176.870 -0.340 0.000 1.123 195 L CA -0.135 54.504 54.840 -0.336 0.000 0.900 195 L CB -0.156 41.812 42.059 -0.152 0.000 1.146 195 L HN 0.083 nan 8.230 nan 0.000 0.484 196 Y N -0.578 119.523 120.300 -0.332 0.000 3.168 196 Y HA -0.232 4.318 4.550 -0.000 0.000 0.207 196 Y C -0.004 175.423 175.900 -0.788 0.000 1.280 196 Y CA -0.529 57.047 58.100 -0.874 0.000 1.235 196 Y CB -1.411 36.634 38.460 -0.692 0.000 1.370 196 Y HN 0.182 nan 8.280 nan 0.000 0.537 197 V N 0.201 120.057 119.914 -0.098 0.000 3.049 197 V HA 0.618 4.738 4.120 -0.000 0.000 0.309 197 V C -0.173 176.055 176.094 0.222 0.000 1.148 197 V CA -0.342 62.014 62.300 0.094 0.000 0.990 197 V CB 2.732 34.558 31.823 0.005 0.000 1.039 197 V HN 0.200 nan 8.190 nan 0.000 0.430 198 T N 2.724 117.394 114.554 0.194 0.000 2.859 198 T HA 0.621 4.971 4.350 -0.000 0.000 0.281 198 T C -0.582 174.080 174.700 -0.063 0.000 1.005 198 T CA -0.433 61.694 62.100 0.046 0.000 1.025 198 T CB 1.446 70.409 68.868 0.159 0.000 0.977 198 T HN 0.725 nan 8.240 nan 0.000 0.458 199 T N 3.046 117.418 114.554 -0.303 0.000 2.890 199 T HA 0.456 4.806 4.350 -0.000 0.000 0.295 199 T C -1.357 173.057 174.700 -0.477 0.000 0.993 199 T CA -0.558 61.390 62.100 -0.254 0.000 0.979 199 T CB 0.279 69.077 68.868 -0.116 0.000 0.967 199 T HN 0.444 nan 8.240 nan 0.000 0.441 200 Y N 2.287 122.464 120.300 -0.204 0.000 2.334 200 Y HA 0.555 5.105 4.550 -0.000 0.000 0.336 200 Y C 1.002 176.799 175.900 -0.172 0.000 0.960 200 Y CA -1.123 56.835 58.100 -0.237 0.000 1.164 200 Y CB 1.146 39.275 38.460 -0.551 0.000 1.155 200 Y HN 0.608 nan 8.280 nan 0.000 0.478 201 T N -1.030 113.659 114.554 0.225 0.000 2.887 201 T HA 0.725 5.075 4.350 -0.000 0.000 0.288 201 T C -0.470 174.494 174.700 0.440 0.000 1.021 201 T CA -1.020 61.287 62.100 0.345 0.000 1.000 201 T CB 1.868 70.844 68.868 0.180 0.000 1.034 201 T HN 0.453 nan 8.240 nan 0.000 0.467 202 S N 1.346 117.293 115.700 0.412 0.000 2.423 202 S HA 0.604 5.074 4.470 -0.000 0.000 0.213 202 S C 0.580 175.252 174.600 0.120 0.000 1.131 202 S CA 0.537 58.868 58.200 0.218 0.000 1.155 202 S CB -0.343 62.916 63.200 0.098 0.000 1.202 202 S HN 2.087 nan 8.310 nan 0.000 0.441 203 G N 4.602 113.463 108.800 0.101 0.000 2.509 203 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.256 203 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.256 203 G C 0.372 175.322 174.900 0.085 0.000 1.152 203 G CA 0.413 45.553 45.100 0.067 0.000 0.951 203 G HN 0.704 nan 8.290 nan 0.000 0.559 204 E N 1.110 121.353 120.200 0.071 0.000 2.442 204 E HA 0.461 4.811 4.350 -0.000 0.000 0.195 204 E C 1.373 178.046 176.600 0.121 0.000 1.030 204 E CA 0.444 56.892 56.400 0.079 0.000 0.869 204 E CB 0.263 29.995 29.700 0.054 0.000 0.857 204 E HN 1.002 nan 8.360 nan 0.000 0.505 205 A N 1.793 124.700 122.820 0.145 0.000 2.440 205 A HA 0.354 4.674 4.320 -0.000 0.000 0.251 205 A C -0.007 177.861 177.584 0.472 0.000 1.089 205 A CA -0.366 51.822 52.037 0.251 0.000 0.779 205 A CB 0.320 19.379 19.000 0.098 0.000 1.022 205 A HN 0.440 nan 8.150 nan 0.000 0.492 206 C N 3.487 123.107 119.300 0.534 0.000 3.171 206 C HA 0.718 5.178 4.460 -0.000 0.000 0.336 206 C C -1.578 173.435 174.990 0.038 0.000 1.198 206 C CA -0.747 58.471 59.018 0.334 0.000 1.319 206 C CB 0.342 28.184 27.740 0.170 0.000 1.682 206 C HN 0.970 nan 8.230 nan 0.000 0.497 207 L N 3.949 124.936 121.223 -0.393 0.000 2.410 207 L HA 0.671 5.011 4.340 -0.000 0.000 0.270 207 L C -0.405 176.357 176.870 -0.179 0.000 0.983 207 L CA 0.101 54.648 54.840 -0.489 0.000 0.822 207 L CB 2.536 43.898 42.059 -1.161 0.000 1.285 207 L HN 0.963 nan 8.230 nan 0.000 0.409 208 T N 5.260 119.761 114.554 -0.087 0.000 2.792 208 T HA 0.603 4.953 4.350 -0.000 0.000 0.280 208 T C -0.467 174.243 174.700 0.015 0.000 0.990 208 T CA -0.374 61.722 62.100 -0.007 0.000 0.960 208 T CB 1.408 70.270 68.868 -0.010 0.000 0.939 208 T HN 0.319 nan 8.240 nan 0.000 0.439 209 L N 2.915 124.188 121.223 0.083 0.000 2.376 209 L HA 0.505 4.845 4.340 -0.000 0.000 0.275 209 L C -0.476 176.465 176.870 0.117 0.000 0.987 209 L CA -1.045 53.850 54.840 0.091 0.000 0.828 209 L CB 1.895 44.029 42.059 0.125 0.000 1.249 209 L HN 0.553 nan 8.230 nan 0.000 0.409 210 D N 1.864 122.307 120.400 0.071 0.000 2.345 210 D HA 0.376 5.016 4.640 -0.000 0.000 0.247 210 D C -1.052 175.316 176.300 0.112 0.000 1.108 210 D CA 0.621 54.647 54.000 0.043 0.000 0.894 210 D CB 0.820 41.622 40.800 0.003 0.000 1.203 210 D HN 0.364 nan 8.370 nan 0.000 0.430 211 Y N -0.769 119.569 120.300 0.063 0.000 2.492 211 Y HA 0.393 4.943 4.550 -0.000 0.000 0.346 211 Y C -0.851 175.060 175.900 0.017 0.000 0.997 211 Y CA -1.514 56.610 58.100 0.040 0.000 1.025 211 Y CB 1.022 39.502 38.460 0.033 0.000 1.263 211 Y HN 0.113 nan 8.280 nan 0.000 0.454 212 K N 5.418 125.901 120.400 0.138 0.000 2.316 212 K HA 0.412 4.732 4.320 -0.000 0.000 0.289 212 K C -2.718 173.921 176.600 0.064 0.000 1.070 212 K CA -1.625 54.665 56.287 0.005 0.000 0.928 212 K CB 0.562 33.076 32.500 0.023 0.000 1.039 212 K HN 0.491 nan 8.250 nan 0.000 0.480 213 P HA -0.005 nan 4.420 nan 0.000 0.268 213 P C -0.811 176.435 177.300 -0.088 0.000 1.208 213 P CA 0.044 63.063 63.100 -0.134 0.000 0.777 213 P CB 0.559 31.922 31.700 -0.562 0.000 0.875 214 L N 1.007 122.190 121.223 -0.067 0.000 2.333 214 L HA 0.274 4.614 4.340 -0.000 0.000 0.269 214 L C 1.473 178.286 176.870 -0.095 0.000 1.010 214 L CA -0.408 54.378 54.840 -0.091 0.000 0.818 214 L CB 1.696 43.682 42.059 -0.122 0.000 1.306 214 L HN 0.350 nan 8.230 nan 0.000 0.430 215 S N 0.683 116.329 115.700 -0.090 0.000 2.348 215 S HA -0.103 4.367 4.470 -0.000 0.000 0.221 215 S C 0.844 175.403 174.600 -0.068 0.000 1.033 215 S CA 0.939 59.096 58.200 -0.073 0.000 1.010 215 S CB -0.463 62.698 63.200 -0.064 0.000 0.891 215 S HN 0.525 nan 8.310 nan 0.000 0.442 216 V N 0.322 120.187 119.914 -0.081 0.000 3.546 216 V HA 0.681 4.801 4.120 -0.000 0.000 0.296 216 V C 0.812 176.865 176.094 -0.069 0.000 1.082 216 V CA -0.535 61.722 62.300 -0.073 0.000 1.086 216 V CB -0.340 31.429 31.823 -0.090 0.000 1.174 216 V HN 0.297 nan 8.190 nan 0.000 0.464 217 G N -0.938 107.834 108.800 -0.045 0.000 2.511 217 G HA2 0.554 4.514 3.960 -0.000 0.000 0.316 217 G HA3 0.554 4.514 3.960 -0.000 0.000 0.316 217 G C -1.911 172.959 174.900 -0.050 0.000 1.210 217 G CA -1.104 43.977 45.100 -0.032 0.000 0.969 217 G HN 0.616 nan 8.290 nan 0.000 0.492 218 P HA -0.213 nan 4.420 nan 0.000 0.217 218 P C 0.985 178.167 177.300 -0.196 0.000 1.158 218 P CA 1.547 64.548 63.100 -0.165 0.000 0.887 218 P CB -0.017 31.524 31.700 -0.265 0.000 0.792 219 Y N -0.584 119.698 120.300 -0.030 0.000 2.439 219 Y HA -0.067 4.483 4.550 -0.000 0.000 0.292 219 Y C 1.847 177.723 175.900 -0.040 0.000 1.130 219 Y CA 0.906 58.994 58.100 -0.021 0.000 1.254 219 Y CB -0.692 37.760 38.460 -0.014 0.000 1.000 219 Y HN 0.079 nan 8.280 nan 0.000 0.554 220 E N 0.072 120.305 120.200 0.055 0.000 2.445 220 E HA 0.263 4.613 4.350 -0.000 0.000 0.189 220 E C 0.068 176.594 176.600 -0.124 0.000 1.069 220 E CA -0.097 56.292 56.400 -0.019 0.000 0.871 220 E CB 0.144 29.825 29.700 -0.032 0.000 0.991 220 E HN 0.252 nan 8.360 nan 0.000 0.481 221 A N -0.133 122.581 122.820 -0.178 0.000 2.401 221 A HA 0.553 4.872 4.320 -0.000 0.000 0.310 221 A C -0.432 176.950 177.584 -0.337 0.000 1.075 221 A CA -0.707 51.057 52.037 -0.455 0.000 0.746 221 A CB 0.404 18.960 19.000 -0.740 0.000 1.277 221 A HN 0.308 nan 8.150 nan 0.000 0.425 222 F N 0.229 120.155 119.950 -0.040 0.000 3.057 222 F HA -0.276 4.251 4.527 -0.000 0.000 0.287 222 F C 1.619 177.401 175.800 -0.029 0.000 0.834 222 F CA 0.817 58.794 58.000 -0.039 0.000 1.147 222 F CB -2.256 36.712 39.000 -0.054 0.000 1.245 222 F HN 0.612 nan 8.300 nan 0.000 0.509 223 T N -0.657 113.925 114.554 0.046 0.000 2.759 223 T HA -0.003 4.347 4.350 -0.000 0.000 0.269 223 T C 1.594 176.322 174.700 0.045 0.000 1.042 223 T CA 1.570 63.695 62.100 0.041 0.000 1.140 223 T CB -0.212 68.660 68.868 0.007 0.000 0.864 223 T HN 0.669 nan 8.240 nan 0.000 0.455 224 G N 0.406 109.232 108.800 0.043 0.000 3.107 224 G HA2 0.597 4.557 3.960 -0.000 0.000 0.232 224 G HA3 0.597 4.557 3.960 -0.000 0.000 0.232 224 G C -2.603 172.330 174.900 0.054 0.000 1.339 224 G CA -1.107 44.015 45.100 0.038 0.000 1.033 224 G HN 0.099 nan 8.290 nan 0.000 0.567 225 P HA 0.335 nan 4.420 nan 0.000 0.274 225 P C -0.670 176.661 177.300 0.052 0.000 1.260 225 P CA -0.453 62.667 63.100 0.033 0.000 0.793 225 P CB 0.798 32.509 31.700 0.018 0.000 1.048 226 V N 1.024 120.964 119.914 0.043 0.000 2.348 226 V HA 0.279 4.399 4.120 -0.000 0.000 0.270 226 V C 1.199 177.313 176.094 0.033 0.000 1.037 226 V CA 0.145 62.478 62.300 0.055 0.000 0.872 226 V CB 0.171 32.018 31.823 0.040 0.000 1.002 226 V HN 0.694 nan 8.190 nan 0.000 0.464 227 A N 4.833 127.674 122.820 0.035 0.000 1.898 227 A HA 0.051 4.371 4.320 -0.000 0.000 0.216 227 A C 1.073 178.668 177.584 0.019 0.000 1.181 227 A CA 1.168 53.218 52.037 0.021 0.000 0.620 227 A CB 0.098 19.108 19.000 0.017 0.000 0.819 227 A HN 0.661 nan 8.150 nan 0.000 0.442 228 K N -1.438 118.978 120.400 0.027 0.000 2.561 228 K HA 0.533 4.853 4.320 -0.000 0.000 0.254 228 K C -1.307 175.312 176.600 0.032 0.000 0.942 228 K CA -0.265 56.035 56.287 0.022 0.000 0.818 228 K CB 1.741 34.252 32.500 0.018 0.000 1.306 228 K HN 0.237 nan 8.250 nan 0.000 0.435 229 A N 4.003 126.835 122.820 0.021 0.000 2.404 229 A HA 0.320 4.640 4.320 -0.000 0.000 0.273 229 A C -0.804 176.796 177.584 0.027 0.000 1.144 229 A CA 0.050 52.100 52.037 0.021 0.000 0.806 229 A CB 0.096 19.095 19.000 -0.001 0.000 1.080 229 A HN 0.713 nan 8.150 nan 0.000 0.509 230 Q N 2.121 121.947 119.800 0.044 0.000 2.327 230 Q HA 0.311 4.651 4.340 -0.000 0.000 0.265 230 Q C -1.770 174.272 176.000 0.070 0.000 0.993 230 Q CA -0.946 54.885 55.803 0.048 0.000 0.885 230 Q CB 1.199 29.965 28.738 0.045 0.000 1.379 230 Q HN 0.522 nan 8.270 nan 0.000 0.408 231 D N 2.491 122.931 120.400 0.068 0.000 2.455 231 D HA 0.129 4.769 4.640 -0.000 0.000 0.265 231 D C -0.566 175.823 176.300 0.147 0.000 1.284 231 D CA 0.618 54.678 54.000 0.101 0.000 0.944 231 D CB 0.704 41.568 40.800 0.106 0.000 1.121 231 D HN 0.305 nan 8.370 nan 0.000 0.525 232 V N 1.209 121.228 119.914 0.174 0.000 2.841 232 V HA 0.811 4.931 4.120 -0.000 0.000 0.310 232 V C 0.511 176.739 176.094 0.223 0.000 1.090 232 V CA -0.841 61.587 62.300 0.213 0.000 0.930 232 V CB 2.527 34.475 31.823 0.209 0.000 1.014 232 V HN 0.600 nan 8.190 nan 0.000 0.425 233 G N 1.842 110.741 108.800 0.164 0.000 2.719 233 G HA2 0.689 4.649 3.960 -0.000 0.000 0.298 233 G HA3 0.689 4.649 3.960 -0.000 0.000 0.298 233 G C -1.087 173.756 174.900 -0.095 0.000 1.411 233 G CA -0.151 44.889 45.100 -0.100 0.000 0.991 233 G HN 1.101 nan 8.290 nan 0.000 0.509 234 A N 1.486 124.252 122.820 -0.090 0.000 2.540 234 A HA 0.696 5.016 4.320 -0.000 0.000 0.340 234 A C -0.496 176.993 177.584 -0.159 0.000 1.424 234 A CA -0.474 51.499 52.037 -0.106 0.000 0.940 234 A CB 0.423 19.367 19.000 -0.094 0.000 1.149 234 A HN 1.045 nan 8.150 nan 0.000 0.505 235 V N 1.954 121.769 119.914 -0.166 0.000 2.709 235 V HA 0.445 4.565 4.120 -0.000 0.000 0.308 235 V C 0.261 176.293 176.094 -0.102 0.000 1.062 235 V CA -0.511 61.677 62.300 -0.187 0.000 0.901 235 V CB 1.719 33.383 31.823 -0.264 0.000 1.003 235 V HN 0.946 nan 8.190 nan 0.000 0.425 236 E N 1.834 121.973 120.200 -0.101 0.000 2.500 236 E HA 0.525 4.875 4.350 -0.000 0.000 0.217 236 E C 0.292 176.852 176.600 -0.066 0.000 0.848 236 E CA 0.369 56.732 56.400 -0.062 0.000 1.217 236 E CB 1.768 31.444 29.700 -0.040 0.000 1.217 236 E HN 0.788 nan 8.360 nan 0.000 0.573 237 A N 0.606 123.369 122.820 -0.096 0.000 2.532 237 A HA 0.493 4.813 4.320 -0.000 0.000 0.290 237 A C -1.046 176.456 177.584 -0.137 0.000 1.143 237 A CA -0.666 51.327 52.037 -0.074 0.000 0.728 237 A CB 0.772 19.765 19.000 -0.012 0.000 1.317 237 A HN 0.097 nan 8.150 nan 0.000 0.414 238 H N -0.187 118.854 119.070 -0.049 0.000 2.764 238 H HA 0.409 4.965 4.556 -0.000 0.000 0.341 238 H C -0.724 174.549 175.328 -0.091 0.000 1.072 238 H CA 0.791 56.800 56.048 -0.066 0.000 1.444 238 H CB 0.973 30.710 29.762 -0.041 0.000 1.458 238 H HN 0.324 nan 8.280 nan 0.000 0.572 239 V N 4.057 123.948 119.914 -0.038 0.000 2.760 239 V HA 0.201 4.321 4.120 -0.000 0.000 0.309 239 V C -0.312 175.753 176.094 -0.048 0.000 1.077 239 V CA -0.806 61.447 62.300 -0.079 0.000 0.910 239 V CB 2.308 33.988 31.823 -0.238 0.000 1.008 239 V HN 0.436 nan 8.190 nan 0.000 0.424 240 V N 3.047 122.969 119.914 0.014 0.000 2.407 240 V HA 0.487 4.607 4.120 -0.000 0.000 0.291 240 V C -0.360 175.782 176.094 0.079 0.000 1.018 240 V CA -0.336 61.983 62.300 0.032 0.000 0.842 240 V CB 1.582 33.421 31.823 0.028 0.000 0.996 240 V HN 0.998 nan 8.190 nan 0.000 0.426 241 C N 2.851 122.217 119.300 0.110 0.000 2.561 241 C HA 0.734 5.194 4.460 -0.000 0.000 0.319 241 C C 0.531 175.588 174.990 0.113 0.000 1.198 241 C CA -0.434 58.667 59.018 0.138 0.000 1.665 241 C CB 1.932 29.795 27.740 0.205 0.000 2.258 241 C HN 0.820 nan 8.230 nan 0.000 0.493 242 S N 1.847 117.615 115.700 0.113 0.000 2.566 242 S HA 0.774 5.244 4.470 -0.000 0.000 0.324 242 S C -0.803 173.889 174.600 0.153 0.000 1.081 242 S CA -0.288 57.984 58.200 0.120 0.000 1.105 242 S CB 0.400 63.655 63.200 0.092 0.000 0.981 242 S HN 0.555 nan 8.310 nan 0.000 0.464 243 V N 2.955 122.971 119.914 0.171 0.000 3.074 243 V HA 0.817 4.937 4.120 -0.000 0.000 0.314 243 V C 0.125 176.340 176.094 0.202 0.000 1.117 243 V CA -1.076 61.326 62.300 0.170 0.000 1.014 243 V CB 2.045 33.926 31.823 0.097 0.000 1.057 243 V HN 0.927 nan 8.190 nan 0.000 0.438 244 A N 1.005 123.880 122.820 0.092 0.000 2.320 244 A HA 0.686 5.006 4.320 -0.000 0.000 0.287 244 A C 1.250 178.839 177.584 0.010 0.000 1.181 244 A CA 0.348 52.364 52.037 -0.035 0.000 0.831 244 A CB 0.782 19.529 19.000 -0.421 0.000 1.102 244 A HN 1.404 nan 8.150 nan 0.000 0.513 245 A N 2.477 125.323 122.820 0.043 0.000 1.892 245 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 245 A C 1.696 179.279 177.584 -0.002 0.000 1.188 245 A CA 2.272 54.332 52.037 0.039 0.000 0.631 245 A CB -0.657 18.336 19.000 -0.012 0.000 0.822 245 A HN 0.923 nan 8.150 nan 0.000 0.447 246 D N -0.415 119.964 120.400 -0.034 0.000 2.218 246 D HA -0.077 4.563 4.640 -0.000 0.000 0.204 246 D C 1.767 178.045 176.300 -0.037 0.000 0.976 246 D CA 1.636 55.615 54.000 -0.035 0.000 0.853 246 D CB -0.774 40.003 40.800 -0.038 0.000 0.939 246 D HN 0.334 nan 8.370 nan 0.000 0.481 247 S N -0.136 115.531 115.700 -0.055 0.000 2.377 247 S HA -0.005 4.465 4.470 -0.000 0.000 0.223 247 S C 1.729 176.288 174.600 -0.070 0.000 1.030 247 S CA 0.432 58.589 58.200 -0.072 0.000 0.970 247 S CB -0.316 62.833 63.200 -0.085 0.000 0.830 247 S HN 0.260 nan 8.310 nan 0.000 0.473 248 L N 2.175 123.379 121.223 -0.032 0.000 2.046 248 L HA -0.005 4.335 4.340 -0.000 0.000 0.208 248 L C 2.265 179.126 176.870 -0.016 0.000 1.077 248 L CA 1.877 56.712 54.840 -0.009 0.000 0.747 248 L CB -0.966 41.135 42.059 0.071 0.000 0.896 248 L HN 0.233 nan 8.230 nan 0.000 0.432 249 A N -0.371 122.446 122.820 -0.005 0.000 1.877 249 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 249 A C 2.455 180.024 177.584 -0.025 0.000 1.186 249 A CA 1.782 53.816 52.037 -0.004 0.000 0.620 249 A CB -1.240 17.759 19.000 -0.001 0.000 0.822 249 A HN 0.578 nan 8.150 nan 0.000 0.443 250 A N -0.301 122.490 122.820 -0.048 0.000 1.972 250 A HA 0.203 4.523 4.320 -0.000 0.000 0.219 250 A C 2.451 179.924 177.584 -0.184 0.000 1.169 250 A CA 1.971 53.941 52.037 -0.112 0.000 0.635 250 A CB -0.869 18.030 19.000 -0.169 0.000 0.810 250 A HN 0.968 nan 8.150 nan 0.000 0.446 251 A N -0.032 122.701 122.820 -0.144 0.000 1.855 251 A HA -0.007 4.313 4.320 -0.000 0.000 0.215 251 A C 2.139 179.669 177.584 -0.090 0.000 1.191 251 A CA 1.405 53.360 52.037 -0.137 0.000 0.613 251 A CB -0.683 18.240 19.000 -0.128 0.000 0.829 251 A HN 0.450 nan 8.150 nan 0.000 0.442 252 L N -0.552 120.631 121.223 -0.066 0.000 2.042 252 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 252 L C 2.922 179.785 176.870 -0.012 0.000 1.076 252 L CA 1.560 56.373 54.840 -0.046 0.000 0.749 252 L CB -0.517 41.516 42.059 -0.043 0.000 0.893 252 L HN 0.504 nan 8.230 nan 0.000 0.432 253 S N 0.146 115.844 115.700 -0.003 0.000 2.343 253 S HA -0.151 4.319 4.470 -0.000 0.000 0.219 253 S C 2.004 176.681 174.600 0.129 0.000 1.033 253 S CA 1.265 59.492 58.200 0.047 0.000 1.014 253 S CB -0.245 62.970 63.200 0.024 0.000 0.915 253 S HN 0.281 nan 8.310 nan 0.000 0.435 254 L N 0.685 121.918 121.223 0.016 0.000 2.079 254 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 254 L C 2.297 179.256 176.870 0.149 0.000 1.081 254 L CA 0.941 55.808 54.840 0.046 0.000 0.752 254 L CB -0.495 41.483 42.059 -0.134 0.000 0.896 254 L HN 0.445 nan 8.230 nan 0.000 0.433 255 C N -0.702 118.623 119.300 0.041 0.000 2.573 255 C HA 0.045 4.505 4.460 -0.000 0.000 0.273 255 C C 1.508 176.480 174.990 -0.029 0.000 1.346 255 C CA -0.266 58.749 59.018 -0.006 0.000 1.702 255 C CB -1.516 26.189 27.740 -0.057 0.000 1.751 255 C HN 0.270 nan 8.230 nan 0.000 0.583 256 R N 1.263 121.759 120.500 -0.006 0.000 2.494 256 R HA 0.468 4.808 4.340 -0.000 0.000 0.284 256 R C -1.019 175.117 176.300 -0.272 0.000 1.525 256 R CA -0.292 55.757 56.100 -0.085 0.000 1.460 256 R CB -0.119 30.157 30.300 -0.040 0.000 1.134 256 R HN 0.373 nan 8.270 nan 0.000 0.592 257 I N 4.825 125.167 120.570 -0.381 0.000 2.352 257 I HA 0.292 4.461 4.170 -0.000 0.000 0.290 257 I C -1.870 174.057 176.117 -0.317 0.000 1.036 257 I CA -2.459 58.453 61.300 -0.646 0.000 1.336 257 I CB 1.382 39.161 38.000 -0.369 0.000 1.407 257 I HN 0.273 nan 8.210 nan 0.000 0.497 258 P HA -0.109 nan 4.420 nan 0.000 0.261 258 P C 0.444 177.693 177.300 -0.085 0.000 1.173 258 P CA 0.568 63.593 63.100 -0.125 0.000 0.760 258 P CB 0.595 32.247 31.700 -0.079 0.000 0.783 259 A N 1.782 124.568 122.820 -0.057 0.000 2.790 259 A HA -0.225 4.095 4.320 -0.000 0.000 0.277 259 A C 0.956 178.516 177.584 -0.040 0.000 1.435 259 A CA 1.763 53.778 52.037 -0.038 0.000 0.877 259 A CB -2.184 16.803 19.000 -0.023 0.000 1.007 259 A HN 0.359 nan 8.150 nan 0.000 0.613 260 V N -1.589 118.288 119.914 -0.061 0.000 3.442 260 V HA 0.304 4.424 4.120 -0.000 0.000 0.205 260 V C 1.091 177.150 176.094 -0.059 0.000 1.320 260 V CA 1.264 63.532 62.300 -0.053 0.000 1.306 260 V CB 0.633 32.422 31.823 -0.056 0.000 1.267 260 V HN 1.372 nan 8.190 nan 0.000 0.538 261 S N -0.863 114.787 115.700 -0.084 0.000 2.709 261 S HA 0.838 5.308 4.470 -0.000 0.000 0.302 261 S C -1.194 173.356 174.600 -0.083 0.000 1.127 261 S CA -0.584 57.569 58.200 -0.079 0.000 0.905 261 S CB 2.438 65.588 63.200 -0.083 0.000 1.151 261 S HN 0.125 nan 8.310 nan 0.000 0.510 262 V N 1.797 121.661 119.914 -0.082 0.000 2.808 262 V HA 0.552 4.672 4.120 -0.000 0.000 0.308 262 V C -2.806 173.224 176.094 -0.107 0.000 1.099 262 V CA -2.168 60.081 62.300 -0.084 0.000 0.920 262 V CB 2.503 34.283 31.823 -0.071 0.000 1.014 262 V HN 0.851 nan 8.190 nan 0.000 0.425 263 P HA 0.359 nan 4.420 nan 0.000 0.271 263 P C -1.011 176.182 177.300 -0.178 0.000 1.216 263 P CA 0.263 63.289 63.100 -0.123 0.000 0.771 263 P CB 0.371 32.013 31.700 -0.097 0.000 0.864 264 I N 3.718 124.161 120.570 -0.213 0.000 2.466 264 I HA 0.299 4.469 4.170 -0.000 0.000 0.289 264 I C -0.301 175.672 176.117 -0.241 0.000 1.026 264 I CA -0.780 60.337 61.300 -0.305 0.000 1.078 264 I CB 1.571 39.316 38.000 -0.424 0.000 1.249 264 I HN 0.048 nan 8.210 nan 0.000 0.429 265 L N 6.676 127.769 121.223 -0.217 0.000 2.264 265 L HA 0.523 4.863 4.340 -0.000 0.000 0.289 265 L C -0.012 176.687 176.870 -0.286 0.000 1.044 265 L CA -0.504 54.179 54.840 -0.263 0.000 0.807 265 L CB 0.832 42.753 42.059 -0.229 0.000 1.192 265 L HN 0.490 nan 8.230 nan 0.000 0.425 266 R N 2.984 123.269 120.500 -0.360 0.000 2.393 266 R HA 0.568 4.908 4.340 -0.000 0.000 0.310 266 R C -1.290 174.680 176.300 -0.549 0.000 0.968 266 R CA -0.566 55.319 56.100 -0.357 0.000 0.867 266 R CB 1.601 31.716 30.300 -0.309 0.000 1.124 266 R HN 0.282 nan 8.270 nan 0.000 0.450 267 F N 2.491 122.159 119.950 -0.470 0.000 2.443 267 F HA 0.433 4.960 4.527 -0.000 0.000 0.335 267 F C -0.255 175.234 175.800 -0.519 0.000 1.104 267 F CA -0.622 57.179 58.000 -0.331 0.000 1.013 267 F CB 0.961 39.840 39.000 -0.201 0.000 1.136 267 F HN 0.338 nan 8.300 nan 0.000 0.470 268 Y N 0.835 121.206 120.300 0.118 0.000 2.570 268 Y HA 0.458 5.008 4.550 -0.000 0.000 0.345 268 Y C 1.235 177.187 175.900 0.086 0.000 1.014 268 Y CA -1.323 56.824 58.100 0.079 0.000 1.063 268 Y CB 1.556 40.041 38.460 0.042 0.000 1.272 268 Y HN 0.426 nan 8.280 nan 0.000 0.477 269 R N 0.101 120.747 120.500 0.242 0.000 2.103 269 R HA -0.170 4.170 4.340 -0.000 0.000 0.242 269 R C 1.798 178.185 176.300 0.144 0.000 1.142 269 R CA 1.900 58.095 56.100 0.158 0.000 0.960 269 R CB -0.458 29.921 30.300 0.131 0.000 0.858 269 R HN 0.775 nan 8.270 nan 0.000 0.439 270 S N -0.185 115.606 115.700 0.152 0.000 2.571 270 S HA -0.023 4.447 4.470 -0.000 0.000 0.245 270 S C 1.372 176.046 174.600 0.124 0.000 0.976 270 S CA 0.687 58.957 58.200 0.116 0.000 0.954 270 S CB -0.189 63.067 63.200 0.092 0.000 0.756 270 S HN 0.611 nan 8.310 nan 0.000 0.535 271 G N 0.377 109.265 108.800 0.146 0.000 2.147 271 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.244 271 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.244 271 G C -0.061 174.924 174.900 0.141 0.000 1.005 271 G CA 0.266 45.450 45.100 0.140 0.000 0.713 271 G HN 0.597 nan 8.290 nan 0.000 0.515 272 I N 0.165 120.829 120.570 0.156 0.000 2.577 272 I HA 0.617 4.787 4.170 -0.000 0.000 0.305 272 I C 0.497 176.671 176.117 0.096 0.000 0.986 272 I CA -1.136 60.227 61.300 0.105 0.000 1.189 272 I CB 1.536 39.573 38.000 0.063 0.000 1.355 272 I HN -0.015 nan 8.210 nan 0.000 0.476 273 I N 4.257 124.794 120.570 -0.055 0.000 2.498 273 I HA 0.487 4.657 4.170 -0.000 0.000 0.290 273 I C -0.431 175.583 176.117 -0.172 0.000 1.032 273 I CA -0.567 60.604 61.300 -0.214 0.000 1.073 273 I CB 1.978 39.758 38.000 -0.366 0.000 1.251 273 I HN 0.523 nan 8.210 nan 0.000 0.426 274 A N 6.614 129.369 122.820 -0.107 0.000 2.291 274 A HA 0.693 5.013 4.320 -0.000 0.000 0.311 274 A C -0.690 176.805 177.584 -0.149 0.000 1.224 274 A CA -0.493 51.491 52.037 -0.088 0.000 0.821 274 A CB 0.965 20.009 19.000 0.074 0.000 1.172 274 A HN 0.426 nan 8.150 nan 0.000 0.494 275 V N 3.921 123.736 119.914 -0.165 0.000 2.406 275 V HA 0.461 4.581 4.120 -0.000 0.000 0.272 275 V C 0.497 176.513 176.094 -0.130 0.000 1.043 275 V CA -0.244 61.961 62.300 -0.159 0.000 0.915 275 V CB 0.837 32.573 31.823 -0.145 0.000 0.988 275 V HN 0.930 nan 8.190 nan 0.000 0.466 276 V N 2.524 122.359 119.914 -0.132 0.000 2.919 276 V HA 0.959 5.079 4.120 -0.000 0.000 0.316 276 V C 0.270 176.295 176.094 -0.115 0.000 1.077 276 V CA -0.904 61.328 62.300 -0.113 0.000 0.977 276 V CB 1.966 33.727 31.823 -0.103 0.000 1.039 276 V HN 0.987 nan 8.190 nan 0.000 0.441 277 A N 2.844 125.605 122.820 -0.099 0.000 2.527 277 A HA 0.673 4.993 4.320 -0.000 0.000 0.313 277 A C 0.718 178.245 177.584 -0.095 0.000 1.410 277 A CA 0.243 52.225 52.037 -0.092 0.000 1.060 277 A CB -0.813 18.138 19.000 -0.082 0.000 1.137 277 A HN 1.833 nan 8.150 nan 0.000 0.542 278 G N 2.727 111.462 108.800 -0.108 0.000 2.372 278 G HA2 0.459 4.419 3.960 -0.000 0.000 0.286 278 G HA3 0.459 4.419 3.960 -0.000 0.000 0.286 278 G C 0.022 174.883 174.900 -0.065 0.000 1.153 278 G CA -0.491 44.551 45.100 -0.096 0.000 0.985 278 G HN 0.719 nan 8.290 nan 0.000 0.429 279 L N 2.722 123.918 121.223 -0.046 0.000 2.410 279 L HA 0.157 4.497 4.340 -0.000 0.000 0.273 279 L C 0.627 177.486 176.870 -0.018 0.000 1.152 279 L CA -0.350 54.469 54.840 -0.034 0.000 0.855 279 L CB 0.709 42.750 42.059 -0.029 0.000 1.129 279 L HN 0.277 nan 8.230 nan 0.000 0.463 280 L N 3.320 124.530 121.223 -0.020 0.000 2.380 280 L HA 0.081 4.421 4.340 -0.000 0.000 0.273 280 L C 1.620 178.488 176.870 -0.003 0.000 1.138 280 L CA -0.160 54.674 54.840 -0.010 0.000 0.832 280 L CB 0.959 43.009 42.059 -0.016 0.000 1.124 280 L HN 0.685 nan 8.230 nan 0.000 0.454 281 T N 0.234 114.790 114.554 0.004 0.000 2.699 281 T HA -0.228 4.122 4.350 -0.000 0.000 0.268 281 T C 2.011 176.713 174.700 0.003 0.000 1.036 281 T CA 1.975 64.078 62.100 0.006 0.000 1.147 281 T CB -0.078 68.795 68.868 0.009 0.000 0.862 281 T HN 0.883 nan 8.240 nan 0.000 0.446 282 S N 1.798 117.499 115.700 0.001 0.000 2.383 282 S HA 0.069 4.539 4.470 -0.000 0.000 0.229 282 S C 1.228 175.828 174.600 0.000 0.000 1.030 282 S CA 0.695 58.895 58.200 0.001 0.000 1.002 282 S CB -0.592 62.608 63.200 -0.001 0.000 0.829 282 S HN 0.593 nan 8.310 nan 0.000 0.467 283 A N 1.616 124.434 122.820 -0.004 0.000 2.448 283 A HA 0.579 4.899 4.320 -0.000 0.000 0.239 283 A C 1.206 178.791 177.584 0.002 0.000 1.080 283 A CA -0.031 52.003 52.037 -0.004 0.000 0.779 283 A CB -0.732 18.261 19.000 -0.011 0.000 1.026 283 A HN 0.695 nan 8.150 nan 0.000 0.499 284 G N -0.503 108.301 108.800 0.006 0.000 2.313 284 G HA2 0.217 4.177 3.960 -0.000 0.000 0.283 284 G HA3 0.217 4.177 3.960 -0.000 0.000 0.283 284 G C -0.050 174.855 174.900 0.008 0.000 1.476 284 G CA 0.696 45.802 45.100 0.009 0.000 1.054 284 G HN 0.792 nan 8.290 nan 0.000 0.550 285 D N -0.755 119.651 120.400 0.011 0.000 3.123 285 D HA 0.296 4.936 4.640 -0.000 0.000 0.305 285 D C 0.130 176.436 176.300 0.010 0.000 1.373 285 D CA -0.624 53.382 54.000 0.010 0.000 0.889 285 D CB -0.508 40.300 40.800 0.013 0.000 1.070 285 D HN -0.014 nan 8.370 nan 0.000 0.494 286 L N 1.544 122.771 121.223 0.006 0.000 2.559 286 L HA 0.165 4.505 4.340 -0.000 0.000 0.282 286 L C -1.471 175.396 176.870 -0.005 0.000 1.232 286 L CA -0.770 54.073 54.840 0.005 0.000 0.885 286 L CB 0.076 42.134 42.059 -0.002 0.000 1.131 286 L HN 0.199 nan 8.230 nan 0.000 0.498 287 P HA 0.145 nan 4.420 nan 0.000 0.243 287 P C -0.665 176.612 177.300 -0.038 0.000 1.668 287 P CA -0.155 62.947 63.100 0.003 0.000 0.898 287 P CB 0.165 31.884 31.700 0.032 0.000 1.637 288 L N 0.179 121.351 121.223 -0.085 0.000 2.296 288 L HA 0.476 4.816 4.340 -0.000 0.000 0.286 288 L C -0.438 176.320 176.870 -0.188 0.000 1.023 288 L CA 0.087 54.807 54.840 -0.199 0.000 0.812 288 L CB 1.018 42.928 42.059 -0.248 0.000 1.223 288 L HN -0.213 nan 8.230 nan 0.000 0.421 289 D N 6.099 126.361 120.400 -0.230 0.000 2.412 289 D HA 0.222 4.862 4.640 -0.000 0.000 0.276 289 D C -0.947 175.228 176.300 -0.209 0.000 1.196 289 D CA -0.064 53.837 54.000 -0.165 0.000 0.905 289 D CB 1.304 42.043 40.800 -0.102 0.000 1.081 289 D HN 0.457 nan 8.370 nan 0.000 0.502 290 L N 2.236 123.328 121.223 -0.219 0.000 2.275 290 L HA 0.408 4.748 4.340 -0.000 0.000 0.288 290 L C -0.150 176.659 176.870 -0.101 0.000 1.046 290 L CA 0.009 54.742 54.840 -0.179 0.000 0.805 290 L CB 1.022 42.984 42.059 -0.161 0.000 1.193 290 L HN 0.250 nan 8.230 nan 0.000 0.426 291 S N 3.687 119.341 115.700 -0.077 0.000 2.607 291 S HA 0.762 5.232 4.470 -0.000 0.000 0.273 291 S C -1.211 173.336 174.600 -0.089 0.000 1.148 291 S CA -0.739 57.411 58.200 -0.083 0.000 0.833 291 S CB 2.306 65.458 63.200 -0.080 0.000 1.130 291 S HN 0.288 nan 8.310 nan 0.000 0.470 292 V N 1.847 121.688 119.914 -0.121 0.000 2.532 292 V HA 0.409 4.529 4.120 -0.000 0.000 0.294 292 V C -0.735 175.232 176.094 -0.211 0.000 1.036 292 V CA -0.520 61.688 62.300 -0.153 0.000 0.876 292 V CB 1.212 32.938 31.823 -0.160 0.000 1.012 292 V HN 0.903 nan 8.190 nan 0.000 0.432 293 I N 5.513 125.914 120.570 -0.280 0.000 2.441 293 I HA 0.313 4.483 4.170 -0.000 0.000 0.287 293 I C -0.331 175.391 176.117 -0.658 0.000 1.049 293 I CA -0.148 60.885 61.300 -0.446 0.000 1.381 293 I CB 0.997 38.684 38.000 -0.521 0.000 1.409 293 I HN 0.379 nan 8.210 nan 0.000 0.523 294 L N 7.269 128.181 121.223 -0.517 0.000 2.276 294 L HA 0.445 4.785 4.340 -0.000 0.000 0.286 294 L C -0.389 176.238 176.870 -0.405 0.000 1.024 294 L CA -0.445 54.148 54.840 -0.410 0.000 0.826 294 L CB 0.436 42.376 42.059 -0.197 0.000 1.211 294 L HN 0.404 nan 8.230 nan 0.000 0.422 295 F N 1.213 121.166 119.950 0.005 0.000 2.403 295 F HA 0.144 4.670 4.527 -0.000 0.000 0.320 295 F C 1.309 177.152 175.800 0.071 0.000 1.176 295 F CA -0.476 57.541 58.000 0.029 0.000 1.206 295 F CB 0.341 39.357 39.000 0.027 0.000 1.235 295 F HN 0.493 nan 8.300 nan 0.000 0.565 296 N N 1.425 120.294 118.700 0.282 0.000 2.434 296 N HA -0.073 4.667 4.740 -0.000 0.000 0.268 296 N C -1.365 174.287 175.510 0.236 0.000 1.256 296 N CA 0.317 53.487 53.050 0.200 0.000 0.914 296 N CB -0.116 38.460 38.487 0.148 0.000 1.088 296 N HN 0.616 nan 8.380 nan 0.000 0.478 297 H N 1.858 120.989 119.070 0.103 0.000 2.744 297 H HA 0.580 5.136 4.556 -0.000 0.000 0.339 297 H C -1.137 174.233 175.328 0.069 0.000 1.004 297 H CA -0.603 55.497 56.048 0.087 0.000 1.257 297 H CB 1.055 30.872 29.762 0.092 0.000 1.552 297 H HN 0.561 nan 8.280 nan 0.000 0.522 298 A N 3.518 126.098 122.820 -0.401 0.000 2.299 298 A HA 0.681 5.001 4.320 -0.000 0.000 0.332 298 A C -0.300 177.026 177.584 -0.430 0.000 1.131 298 A CA -0.610 51.255 52.037 -0.287 0.000 0.844 298 A CB 1.103 20.022 19.000 -0.134 0.000 1.251 298 A HN 0.712 nan 8.150 nan 0.000 0.486 299 S N 0.000 115.584 115.700 -0.194 0.000 2.498 299 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 299 S CA 0.000 58.130 58.200 -0.117 0.000 1.107 299 S CB 0.000 63.182 63.200 -0.029 0.000 0.593 299 S HN 0.000 nan 8.310 nan 0.000 0.517