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 1ekk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDAQSAAKCL TAVRRHSPLV HSITNNVVTN FTANGLLALG ASPVMAYAKE DATA SEQUENCE EVADMAKIAG ALVLNIGTLS KESVEAMIIA GKSANEHGVP VILDPVGAGA DATA SEQUENCE TPFRTESARD IIREVRLAAI RGNAAEIAHT VGVTDWLIKG VDAGEGGGDI DATA SEQUENCE IRLAQQAAQK LNTVIAITGE VDVIADTSHV YTLHNGHKLL TKVTGAGXLL DATA SEQUENCE TSVVGAFCAV EENPLFAAIA AISSYGVAAQ LAAQQTADKG PGSFQIELLN DATA SEQUENCE KLSTVTEQDV QEWATIERV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.189 176.300 -0.185 0.000 1.140 1 M CA 0.000 55.021 55.300 -0.465 0.000 0.988 1 M CB 0.000 32.142 32.600 -0.764 0.000 1.302 2 D N 1.392 121.692 120.400 -0.167 0.000 2.732 2 D HA 0.669 5.311 4.640 0.003 0.000 0.292 2 D C 0.335 176.593 176.300 -0.071 0.000 1.135 2 D CA 0.045 53.999 54.000 -0.077 0.000 1.071 2 D CB 0.795 41.564 40.800 -0.052 0.000 1.457 2 D HN 0.657 nan 8.370 nan 0.000 0.547 3 A N -0.467 122.331 122.820 -0.036 0.000 1.902 3 A HA -0.235 4.087 4.320 0.003 0.000 0.217 3 A C 2.030 179.601 177.584 -0.022 0.000 1.181 3 A CA 2.329 54.353 52.037 -0.021 0.000 0.623 3 A CB -1.015 17.977 19.000 -0.012 0.000 0.818 3 A HN 0.678 nan 8.150 nan 0.000 0.443 4 Q N -0.031 119.751 119.800 -0.031 0.000 2.061 4 Q HA -0.176 4.166 4.340 0.003 0.000 0.204 4 Q C 2.112 178.094 176.000 -0.030 0.000 0.984 4 Q CA 2.143 57.930 55.803 -0.027 0.000 0.846 4 Q CB -0.220 28.499 28.738 -0.031 0.000 0.902 4 Q HN 0.572 nan 8.270 nan 0.000 0.421 5 S N 0.643 116.308 115.700 -0.058 0.000 2.368 5 S HA -0.076 4.396 4.470 0.003 0.000 0.224 5 S C 2.033 176.609 174.600 -0.040 0.000 1.029 5 S CA 0.920 59.076 58.200 -0.073 0.000 0.988 5 S CB -0.336 62.770 63.200 -0.156 0.000 0.838 5 S HN 0.585 nan 8.310 nan 0.000 0.462 6 A N 1.708 124.503 122.820 -0.040 0.000 1.933 6 A HA 0.090 4.412 4.320 0.003 0.000 0.218 6 A C 2.348 179.980 177.584 0.079 0.000 1.175 6 A CA 1.673 53.717 52.037 0.012 0.000 0.628 6 A CB -1.055 17.932 19.000 -0.021 0.000 0.814 6 A HN 0.516 nan 8.150 nan 0.000 0.444 7 A N -0.539 122.309 122.820 0.048 0.000 1.972 7 A HA -0.134 4.188 4.320 0.003 0.000 0.219 7 A C 2.086 179.700 177.584 0.050 0.000 1.169 7 A CA 1.678 53.751 52.037 0.060 0.000 0.635 7 A CB -0.299 18.721 19.000 0.034 0.000 0.810 7 A HN 0.380 nan 8.150 nan 0.000 0.446 8 K N -0.578 119.840 120.400 0.029 0.000 2.155 8 K HA -0.068 4.254 4.320 0.003 0.000 0.203 8 K C 1.970 178.570 176.600 0.000 0.000 1.052 8 K CA 1.223 57.514 56.287 0.006 0.000 0.948 8 K CB -0.667 31.830 32.500 -0.004 0.000 0.728 8 K HN 0.570 nan 8.250 nan 0.000 0.448 9 C N 0.941 120.273 119.300 0.055 0.000 2.432 9 C HA -0.052 4.410 4.460 0.003 0.000 0.280 9 C C 2.636 177.570 174.990 -0.094 0.000 1.353 9 C CA 0.064 59.108 59.018 0.043 0.000 1.766 9 C CB -0.862 27.027 27.740 0.248 0.000 1.924 9 C HN 0.380 nan 8.230 nan 0.000 0.509 10 L N 1.162 122.424 121.223 0.065 0.000 2.056 10 L HA -0.093 4.249 4.340 0.003 0.000 0.207 10 L C 2.439 179.237 176.870 -0.121 0.000 1.078 10 L CA 2.182 57.021 54.840 -0.002 0.000 0.749 10 L CB -1.162 41.001 42.059 0.173 0.000 0.901 10 L HN 0.214 nan 8.230 nan 0.000 0.433 11 T N -0.065 114.441 114.554 -0.079 0.000 2.867 11 T HA -0.086 4.266 4.350 0.003 0.000 0.268 11 T C 1.900 176.495 174.700 -0.175 0.000 1.057 11 T CA 1.099 63.141 62.100 -0.097 0.000 1.136 11 T CB -0.435 68.396 68.868 -0.062 0.000 0.874 11 T HN 0.531 nan 8.240 nan 0.000 0.466 12 A N 1.090 123.772 122.820 -0.231 0.000 1.873 12 A HA -0.032 4.290 4.320 0.003 0.000 0.215 12 A C 2.564 179.887 177.584 -0.435 0.000 1.186 12 A CA 1.247 53.061 52.037 -0.371 0.000 0.616 12 A CB -1.016 17.793 19.000 -0.319 0.000 0.823 12 A HN 0.344 nan 8.150 nan 0.000 0.442 13 V N 0.098 119.770 119.914 -0.403 0.000 2.332 13 V HA -0.301 3.821 4.120 0.003 0.000 0.248 13 V C 2.635 178.600 176.094 -0.215 0.000 1.055 13 V CA 2.383 64.463 62.300 -0.367 0.000 1.038 13 V CB -0.851 30.622 31.823 -0.583 0.000 0.651 13 V HN 0.530 nan 8.190 nan 0.000 0.450 14 R N -0.543 119.846 120.500 -0.184 0.000 2.115 14 R HA -0.114 4.228 4.340 0.003 0.000 0.230 14 R C 2.511 178.765 176.300 -0.077 0.000 1.111 14 R CA 1.337 57.375 56.100 -0.103 0.000 0.976 14 R CB -0.311 29.943 30.300 -0.077 0.000 0.870 14 R HN 0.460 nan 8.270 nan 0.000 0.445 15 R N 0.016 120.444 120.500 -0.119 0.000 2.073 15 R HA -0.086 4.256 4.340 0.003 0.000 0.229 15 R C 1.423 177.770 176.300 0.079 0.000 1.120 15 R CA 1.480 57.547 56.100 -0.054 0.000 0.967 15 R CB -0.007 30.226 30.300 -0.113 0.000 0.862 15 R HN 0.449 nan 8.270 nan 0.000 0.436 16 H N -1.108 117.926 119.070 -0.060 0.000 2.525 16 H HA 0.110 4.668 4.556 0.003 0.000 0.275 16 H C 0.342 175.639 175.328 -0.051 0.000 0.984 16 H CA 0.282 56.299 56.048 -0.053 0.000 1.264 16 H CB 0.488 30.216 29.762 -0.057 0.000 1.432 16 H HN 0.155 nan 8.280 nan 0.000 0.549 17 S N 1.700 117.434 115.700 0.055 0.000 3.484 17 S HA -0.090 4.382 4.470 0.003 0.000 0.384 17 S C -2.434 172.174 174.600 0.014 0.000 0.932 17 S CA -0.497 57.710 58.200 0.011 0.000 1.293 17 S CB -0.619 62.584 63.200 0.005 0.000 0.919 17 S HN 0.388 nan 8.310 nan 0.000 0.540 18 P HA 0.207 nan 4.420 nan 0.000 0.269 18 P C -0.097 177.206 177.300 0.004 0.000 1.209 18 P CA -0.615 62.492 63.100 0.012 0.000 0.776 18 P CB 0.613 32.322 31.700 0.015 0.000 0.876 19 L N 4.491 125.716 121.223 0.003 0.000 2.315 19 L HA 0.201 4.543 4.340 0.003 0.000 0.283 19 L C -0.621 176.263 176.870 0.023 0.000 1.089 19 L CA -0.167 54.674 54.840 0.002 0.000 0.833 19 L CB 0.395 42.447 42.059 -0.012 0.000 1.170 19 L HN 0.072 nan 8.230 nan 0.000 0.442 20 V N 5.877 125.810 119.914 0.033 0.000 2.334 20 V HA 0.238 4.360 4.120 0.003 0.000 0.281 20 V C -0.076 176.080 176.094 0.103 0.000 1.016 20 V CA -0.618 61.717 62.300 0.058 0.000 0.832 20 V CB 0.894 32.742 31.823 0.041 0.000 0.999 20 V HN 0.766 nan 8.190 nan 0.000 0.439 21 H N 3.753 122.820 119.070 -0.004 0.000 2.723 21 H HA 0.428 4.986 4.556 0.003 0.000 0.294 21 H C -0.308 175.029 175.328 0.015 0.000 1.079 21 H CA -0.364 55.680 56.048 -0.006 0.000 1.411 21 H CB 0.785 30.540 29.762 -0.013 0.000 1.439 21 H HN 0.639 nan 8.280 nan 0.000 0.474 22 S N 6.041 121.867 115.700 0.211 0.000 2.472 22 S HA 0.373 4.845 4.470 0.003 0.000 0.303 22 S C -0.092 174.592 174.600 0.140 0.000 1.099 22 S CA -0.763 57.488 58.200 0.085 0.000 1.077 22 S CB 0.987 64.252 63.200 0.108 0.000 1.031 22 S HN 0.577 nan 8.310 nan 0.000 0.487 23 I N 2.885 123.490 120.570 0.058 0.000 2.502 23 I HA 0.310 4.482 4.170 0.003 0.000 0.276 23 I C 0.177 176.340 176.117 0.077 0.000 1.057 23 I CA -0.057 61.349 61.300 0.176 0.000 1.163 23 I CB 1.276 39.304 38.000 0.045 0.000 1.288 23 I HN 0.502 nan 8.210 nan 0.000 0.479 24 T N 3.422 118.032 114.554 0.093 0.000 2.742 24 T HA 0.411 4.763 4.350 0.003 0.000 0.282 24 T C -0.596 174.057 174.700 -0.078 0.000 1.025 24 T CA -0.644 61.461 62.100 0.009 0.000 1.020 24 T CB 1.551 70.453 68.868 0.056 0.000 1.317 24 T HN 0.662 nan 8.240 nan 0.000 0.538 25 N N 1.197 119.872 118.700 -0.042 0.000 2.513 25 N HA 0.189 4.930 4.740 0.003 0.000 0.274 25 N C 0.601 176.093 175.510 -0.030 0.000 1.189 25 N CA -0.436 52.582 53.050 -0.054 0.000 0.975 25 N CB 0.327 38.801 38.487 -0.022 0.000 1.157 25 N HN 0.604 nan 8.380 nan 0.000 0.465 26 N N 0.864 119.540 118.700 -0.041 0.000 2.449 26 N HA -0.058 4.684 4.740 0.003 0.000 0.191 26 N C 0.046 175.570 175.510 0.024 0.000 1.161 26 N CA 0.179 53.226 53.050 -0.004 0.000 0.863 26 N CB -0.157 38.320 38.487 -0.016 0.000 0.980 26 N HN 0.407 nan 8.380 nan 0.000 0.458 27 V N -0.079 119.850 119.914 0.025 0.000 3.174 27 V HA 0.019 4.141 4.120 0.003 0.000 0.254 27 V C 1.704 177.832 176.094 0.055 0.000 1.120 27 V CA 1.014 63.333 62.300 0.031 0.000 1.114 27 V CB 0.213 32.047 31.823 0.019 0.000 0.756 27 V HN 0.438 nan 8.190 nan 0.000 0.467 28 V N -2.983 116.978 119.914 0.079 0.000 3.346 28 V HA 0.137 4.259 4.120 0.003 0.000 0.309 28 V C 1.926 178.113 176.094 0.156 0.000 1.457 28 V CA 0.789 63.171 62.300 0.137 0.000 1.069 28 V CB -0.461 31.450 31.823 0.146 0.000 0.944 28 V HN 0.474 nan 8.190 nan 0.000 0.449 29 T N -1.511 113.117 114.554 0.123 0.000 2.652 29 T HA -0.298 4.054 4.350 0.003 0.000 0.267 29 T C 1.873 176.647 174.700 0.124 0.000 1.039 29 T CA 2.314 64.492 62.100 0.130 0.000 1.153 29 T CB -0.865 68.089 68.868 0.143 0.000 0.863 29 T HN 0.557 nan 8.240 nan 0.000 0.428 30 N N 0.237 119.014 118.700 0.130 0.000 2.084 30 N HA -0.115 4.627 4.740 0.003 0.000 0.190 30 N C 1.808 177.411 175.510 0.154 0.000 1.030 30 N CA 1.275 54.398 53.050 0.122 0.000 0.849 30 N CB -0.346 38.209 38.487 0.114 0.000 1.012 30 N HN 0.399 nan 8.380 nan 0.000 0.423 31 F N 2.027 122.000 119.950 0.038 0.000 2.134 31 F HA -0.092 4.437 4.527 0.003 0.000 0.299 31 F C 2.457 178.284 175.800 0.045 0.000 1.097 31 F CA 1.404 59.428 58.000 0.039 0.000 1.264 31 F CB -0.869 38.157 39.000 0.043 0.000 1.001 31 F HN -0.033 nan 8.300 nan 0.000 0.479 32 T N 0.449 115.023 114.554 0.033 0.000 2.746 32 T HA -0.176 4.176 4.350 0.003 0.000 0.267 32 T C 2.203 176.855 174.700 -0.081 0.000 1.039 32 T CA 1.491 63.555 62.100 -0.059 0.000 1.142 32 T CB -0.789 68.103 68.868 0.041 0.000 0.866 32 T HN 0.348 nan 8.240 nan 0.000 0.444 33 A N 2.072 124.879 122.820 -0.023 0.000 1.898 33 A HA -0.111 4.211 4.320 0.003 0.000 0.216 33 A C 2.278 179.829 177.584 -0.055 0.000 1.181 33 A CA 1.322 53.347 52.037 -0.020 0.000 0.620 33 A CB -0.552 18.456 19.000 0.013 0.000 0.819 33 A HN 0.362 nan 8.150 nan 0.000 0.442 34 N N 0.129 118.784 118.700 -0.075 0.000 2.244 34 N HA -0.105 4.637 4.740 0.003 0.000 0.183 34 N C 1.821 177.240 175.510 -0.152 0.000 1.016 34 N CA 1.361 54.359 53.050 -0.088 0.000 0.866 34 N CB -0.581 37.876 38.487 -0.050 0.000 0.980 34 N HN 0.484 nan 8.380 nan 0.000 0.430 35 G N 1.012 109.645 108.800 -0.278 0.000 2.402 35 G HA2 -0.124 3.838 3.960 0.003 0.000 0.216 35 G HA3 -0.124 3.838 3.960 0.003 0.000 0.216 35 G C 1.735 176.565 174.900 -0.117 0.000 1.162 35 G CA 0.213 45.152 45.100 -0.269 0.000 0.777 35 G HN 0.210 nan 8.290 nan 0.000 0.539 36 L N -0.142 121.026 121.223 -0.092 0.000 2.056 36 L HA 0.049 4.391 4.340 0.003 0.000 0.207 36 L C 2.886 179.738 176.870 -0.031 0.000 1.078 36 L CA 0.456 55.272 54.840 -0.039 0.000 0.749 36 L CB -0.315 41.728 42.059 -0.026 0.000 0.901 36 L HN 0.175 nan 8.230 nan 0.000 0.433 37 L N -0.548 120.651 121.223 -0.040 0.000 2.046 37 L HA -0.211 4.131 4.340 0.003 0.000 0.208 37 L C 2.866 179.718 176.870 -0.029 0.000 1.077 37 L CA 1.196 56.018 54.840 -0.030 0.000 0.747 37 L CB -0.666 41.377 42.059 -0.028 0.000 0.896 37 L HN 0.255 nan 8.230 nan 0.000 0.432 38 A N -0.075 122.721 122.820 -0.039 0.000 1.902 38 A HA -0.241 4.081 4.320 0.003 0.000 0.217 38 A C 2.195 179.769 177.584 -0.016 0.000 1.181 38 A CA 1.717 53.735 52.037 -0.033 0.000 0.623 38 A CB -0.717 18.253 19.000 -0.050 0.000 0.818 38 A HN 0.339 nan 8.150 nan 0.000 0.443 39 L N -1.171 120.049 121.223 -0.006 0.000 2.083 39 L HA 0.095 4.437 4.340 0.003 0.000 0.209 39 L C 1.610 178.480 176.870 -0.001 0.000 1.083 39 L CA 2.476 57.329 54.840 0.021 0.000 0.752 39 L CB -0.234 41.858 42.059 0.054 0.000 0.899 39 L HN 0.775 nan 8.230 nan 0.000 0.433 40 G N -2.748 106.044 108.800 -0.014 0.000 2.200 40 G HA2 0.072 4.034 3.960 0.003 0.000 0.145 40 G HA3 0.072 4.034 3.960 0.003 0.000 0.145 40 G C 0.224 175.108 174.900 -0.027 0.000 1.021 40 G CA 0.030 45.116 45.100 -0.023 0.000 0.720 40 G HN 0.761 nan 8.290 nan 0.000 0.494 41 A N -0.141 122.666 122.820 -0.021 0.000 2.263 41 A HA 0.919 5.241 4.320 0.003 0.000 0.318 41 A C 0.352 177.928 177.584 -0.013 0.000 1.111 41 A CA 0.102 52.129 52.037 -0.018 0.000 0.901 41 A CB 1.138 20.131 19.000 -0.012 0.000 1.280 41 A HN 0.956 nan 8.150 nan 0.000 0.503 42 S N 2.221 117.916 115.700 -0.009 0.000 2.566 42 S HA 0.568 5.040 4.470 0.003 0.000 0.324 42 S C -2.781 171.816 174.600 -0.006 0.000 1.081 42 S CA -0.944 57.249 58.200 -0.011 0.000 1.105 42 S CB 1.285 64.477 63.200 -0.014 0.000 0.981 42 S HN 0.593 nan 8.310 nan 0.000 0.464 43 P HA 0.510 nan 4.420 nan 0.000 0.284 43 P C -1.084 176.213 177.300 -0.005 0.000 1.258 43 P CA -0.664 62.438 63.100 0.004 0.000 0.824 43 P CB 1.662 33.364 31.700 0.004 0.000 1.038 44 V N 3.675 123.593 119.914 0.007 0.000 2.711 44 V HA 0.484 4.606 4.120 0.003 0.000 0.304 44 V C -1.314 174.783 176.094 0.004 0.000 1.097 44 V CA -0.676 61.604 62.300 -0.034 0.000 0.906 44 V CB 1.864 33.630 31.823 -0.096 0.000 1.015 44 V HN 0.364 nan 8.190 nan 0.000 0.427 45 M N 5.831 125.396 119.600 -0.058 0.000 2.294 45 M HA 0.909 5.391 4.480 0.003 0.000 0.335 45 M C -0.284 175.794 176.300 -0.371 0.000 1.079 45 M CA -0.055 55.178 55.300 -0.112 0.000 0.982 45 M CB 1.813 34.362 32.600 -0.084 0.000 1.651 45 M HN 0.946 nan 8.290 nan 0.000 0.437 46 A N 3.009 125.581 122.820 -0.412 0.000 2.491 46 A HA 0.651 4.973 4.320 0.003 0.000 0.293 46 A C -1.336 176.122 177.584 -0.210 0.000 1.047 46 A CA -0.622 51.165 52.037 -0.417 0.000 0.735 46 A CB 0.483 19.331 19.000 -0.255 0.000 1.281 46 A HN 0.915 nan 8.150 nan 0.000 0.398 47 Y N 1.271 121.628 120.300 0.095 0.000 2.423 47 Y HA 0.498 5.049 4.550 0.002 0.000 0.257 47 Y C 1.464 177.399 175.900 0.058 0.000 1.087 47 Y CA 0.020 58.168 58.100 0.079 0.000 1.258 47 Y CB 0.371 38.864 38.460 0.056 0.000 1.237 47 Y HN 0.771 nan 8.280 nan 0.000 0.517 48 A N 2.562 125.474 122.820 0.153 0.000 2.477 48 A HA 0.086 4.408 4.320 0.003 0.000 0.246 48 A C 1.497 179.129 177.584 0.081 0.000 1.078 48 A CA -0.233 51.865 52.037 0.103 0.000 0.770 48 A CB 0.352 19.388 19.000 0.059 0.000 1.011 48 A HN 0.598 nan 8.150 nan 0.000 0.494 49 K N 1.998 122.440 120.400 0.072 0.000 2.211 49 K HA -0.169 4.153 4.320 0.003 0.000 0.204 49 K C 0.760 177.386 176.600 0.043 0.000 1.047 49 K CA 1.700 58.022 56.287 0.058 0.000 0.935 49 K CB 0.009 32.539 32.500 0.049 0.000 0.728 49 K HN 0.737 nan 8.250 nan 0.000 0.452 50 E N 1.635 121.856 120.200 0.034 0.000 2.511 50 E HA -0.159 4.193 4.350 0.003 0.000 0.196 50 E C 1.038 177.645 176.600 0.012 0.000 1.066 50 E CA 1.111 57.524 56.400 0.021 0.000 0.871 50 E CB 0.085 29.794 29.700 0.016 0.000 0.863 50 E HN 0.896 nan 8.360 nan 0.000 0.520 51 E N 0.227 120.436 120.200 0.015 0.000 2.633 51 E HA -0.032 4.320 4.350 0.003 0.000 0.222 51 E C 1.836 178.439 176.600 0.004 0.000 0.899 51 E CA 0.537 56.933 56.400 -0.006 0.000 1.292 51 E CB -0.322 29.359 29.700 -0.031 0.000 1.257 51 E HN 0.035 nan 8.360 nan 0.000 0.626 52 V N -0.060 119.886 119.914 0.053 0.000 2.392 52 V HA -0.147 3.975 4.120 0.003 0.000 0.249 52 V C 2.504 178.663 176.094 0.110 0.000 1.059 52 V CA 1.842 64.219 62.300 0.129 0.000 1.051 52 V CB -0.997 30.924 31.823 0.162 0.000 0.658 52 V HN 0.335 nan 8.190 nan 0.000 0.455 53 A N 0.499 123.355 122.820 0.058 0.000 1.902 53 A HA -0.198 4.124 4.320 0.003 0.000 0.217 53 A C 1.957 179.535 177.584 -0.010 0.000 1.181 53 A CA 1.947 54.008 52.037 0.039 0.000 0.623 53 A CB -0.774 18.248 19.000 0.038 0.000 0.818 53 A HN 0.584 nan 8.150 nan 0.000 0.443 54 D N -1.205 119.179 120.400 -0.028 0.000 2.183 54 D HA -0.081 4.561 4.640 0.003 0.000 0.203 54 D C 1.789 178.030 176.300 -0.099 0.000 0.969 54 D CA 1.370 55.329 54.000 -0.068 0.000 0.842 54 D CB -0.216 40.551 40.800 -0.056 0.000 0.957 54 D HN 0.399 nan 8.370 nan 0.000 0.484 55 M N 0.789 120.324 119.600 -0.107 0.000 2.193 55 M HA 0.090 4.572 4.480 0.003 0.000 0.265 55 M C 1.900 178.125 176.300 -0.126 0.000 1.071 55 M CA 0.933 56.108 55.300 -0.208 0.000 1.140 55 M CB -0.287 32.050 32.600 -0.438 0.000 1.369 55 M HN -0.045 nan 8.290 nan 0.000 0.423 56 A N 0.805 123.659 122.820 0.057 0.000 1.933 56 A HA -0.232 4.090 4.320 0.003 0.000 0.218 56 A C 2.067 179.657 177.584 0.010 0.000 1.175 56 A CA 2.148 54.292 52.037 0.179 0.000 0.628 56 A CB -0.949 18.157 19.000 0.178 0.000 0.814 56 A HN 0.712 nan 8.150 nan 0.000 0.444 57 K N 0.479 120.808 120.400 -0.117 0.000 2.280 57 K HA -0.036 4.286 4.320 0.003 0.000 0.202 57 K C 1.428 177.918 176.600 -0.184 0.000 1.047 57 K CA 1.650 57.761 56.287 -0.294 0.000 0.942 57 K CB -0.594 31.503 32.500 -0.672 0.000 0.739 57 K HN 0.678 nan 8.250 nan 0.000 0.457 58 I N -2.610 117.889 120.570 -0.119 0.000 3.928 58 I HA 0.348 4.520 4.170 0.003 0.000 0.335 58 I C 0.511 176.598 176.117 -0.049 0.000 1.325 58 I CA -0.896 60.354 61.300 -0.083 0.000 1.107 58 I CB 0.404 38.352 38.000 -0.087 0.000 1.014 58 I HN 0.067 nan 8.210 nan 0.000 0.400 59 A N 1.077 123.883 122.820 -0.024 0.000 2.252 59 A HA 0.688 5.010 4.320 0.003 0.000 0.305 59 A C 1.269 178.863 177.584 0.017 0.000 1.097 59 A CA 0.076 52.118 52.037 0.008 0.000 0.849 59 A CB 0.678 19.717 19.000 0.065 0.000 1.142 59 A HN 0.338 nan 8.150 nan 0.000 0.499 60 G N -1.186 107.627 108.800 0.022 0.000 2.662 60 G HA2 0.482 4.444 3.960 0.003 0.000 0.212 60 G HA3 0.482 4.444 3.960 0.003 0.000 0.212 60 G C 0.380 175.301 174.900 0.034 0.000 1.141 60 G CA 1.134 46.248 45.100 0.023 0.000 0.797 60 G HN 1.663 nan 8.290 nan 0.000 0.531 61 A N -0.840 122.006 122.820 0.043 0.000 2.608 61 A HA 0.666 4.988 4.320 0.003 0.000 0.292 61 A C -1.921 175.691 177.584 0.047 0.000 1.066 61 A CA -0.491 51.572 52.037 0.042 0.000 0.676 61 A CB 1.049 20.073 19.000 0.040 0.000 1.277 61 A HN 0.254 nan 8.150 nan 0.000 0.413 62 L N 1.836 123.071 121.223 0.020 0.000 2.356 62 L HA 0.740 5.082 4.340 0.003 0.000 0.277 62 L C -1.484 175.358 176.870 -0.045 0.000 0.996 62 L CA -0.829 53.994 54.840 -0.028 0.000 0.822 62 L CB 1.777 43.809 42.059 -0.045 0.000 1.256 62 L HN 0.554 nan 8.230 nan 0.000 0.413 63 V N 5.940 125.813 119.914 -0.069 0.000 2.444 63 V HA 0.445 4.567 4.120 0.003 0.000 0.294 63 V C -0.160 175.895 176.094 -0.064 0.000 1.022 63 V CA -0.498 61.774 62.300 -0.047 0.000 0.850 63 V CB 1.861 33.673 31.823 -0.018 0.000 0.992 63 V HN 0.565 nan 8.190 nan 0.000 0.426 64 L N 4.921 126.113 121.223 -0.052 0.000 2.313 64 L HA 0.641 4.983 4.340 0.003 0.000 0.283 64 L C -0.183 176.665 176.870 -0.036 0.000 1.013 64 L CA -0.302 54.508 54.840 -0.049 0.000 0.816 64 L CB 1.527 43.555 42.059 -0.051 0.000 1.236 64 L HN 0.580 nan 8.230 nan 0.000 0.419 65 N N 4.015 122.696 118.700 -0.031 0.000 2.410 65 N HA 0.315 5.057 4.740 0.003 0.000 0.287 65 N C -0.052 175.434 175.510 -0.040 0.000 1.044 65 N CA -0.507 52.526 53.050 -0.028 0.000 0.881 65 N CB 2.171 40.651 38.487 -0.011 0.000 1.405 65 N HN 0.711 nan 8.380 nan 0.000 0.490 66 I N 0.923 121.464 120.570 -0.049 0.000 3.812 66 I HA 0.363 4.535 4.170 0.003 0.000 0.319 66 I C 1.592 177.682 176.117 -0.046 0.000 1.353 66 I CA -0.463 60.800 61.300 -0.063 0.000 1.170 66 I CB -0.104 37.838 38.000 -0.097 0.000 1.057 66 I HN 0.429 nan 8.210 nan 0.000 0.411 67 G N 2.340 111.122 108.800 -0.030 0.000 2.505 67 G HA2 -0.295 3.667 3.960 0.003 0.000 0.220 67 G HA3 -0.295 3.667 3.960 0.003 0.000 0.220 67 G C 1.097 175.992 174.900 -0.008 0.000 1.145 67 G CA 1.629 46.720 45.100 -0.015 0.000 0.761 67 G HN 0.600 nan 8.290 nan 0.000 0.571 68 T N -1.366 113.178 114.554 -0.016 0.000 3.630 68 T HA 0.559 4.911 4.350 0.003 0.000 0.238 68 T C 0.302 175.003 174.700 0.001 0.000 1.195 68 T CA -0.665 61.433 62.100 -0.002 0.000 1.433 68 T CB -0.140 68.719 68.868 -0.015 0.000 0.940 68 T HN 0.480 nan 8.240 nan 0.000 0.641 69 L N 0.226 121.462 121.223 0.021 0.000 2.473 69 L HA 0.784 5.126 4.340 0.003 0.000 0.268 69 L C 0.001 176.967 176.870 0.159 0.000 1.215 69 L CA -0.495 54.370 54.840 0.042 0.000 0.823 69 L CB 0.548 42.590 42.059 -0.028 0.000 1.099 69 L HN 0.486 nan 8.230 nan 0.000 0.483 70 S N 0.038 115.832 115.700 0.156 0.000 2.651 70 S HA 0.365 4.837 4.470 0.003 0.000 0.279 70 S C 0.328 175.074 174.600 0.244 0.000 1.148 70 S CA -0.474 57.842 58.200 0.193 0.000 0.837 70 S CB 1.806 65.051 63.200 0.075 0.000 1.138 70 S HN 0.798 nan 8.310 nan 0.000 0.478 71 K N 1.133 121.669 120.400 0.226 0.000 2.032 71 K HA -0.132 4.190 4.320 0.003 0.000 0.209 71 K C 1.885 178.556 176.600 0.119 0.000 1.048 71 K CA 2.407 58.818 56.287 0.207 0.000 0.927 71 K CB -0.587 31.976 32.500 0.105 0.000 0.712 71 K HN 0.788 nan 8.250 nan 0.000 0.441 72 E N -0.249 119.999 120.200 0.080 0.000 2.150 72 E HA -0.147 4.205 4.350 0.003 0.000 0.193 72 E C 1.639 178.272 176.600 0.055 0.000 0.985 72 E CA 1.322 57.758 56.400 0.060 0.000 0.814 72 E CB -0.120 29.609 29.700 0.050 0.000 0.752 72 E HN 0.504 nan 8.360 nan 0.000 0.466 73 S N -0.424 115.304 115.700 0.047 0.000 2.406 73 S HA -0.079 4.393 4.470 0.003 0.000 0.228 73 S C 2.043 176.654 174.600 0.019 0.000 1.020 73 S CA 0.938 59.153 58.200 0.025 0.000 0.965 73 S CB -0.171 63.016 63.200 -0.021 0.000 0.798 73 S HN 0.145 nan 8.310 nan 0.000 0.488 74 V N 2.372 122.298 119.914 0.020 0.000 2.427 74 V HA -0.116 4.006 4.120 0.003 0.000 0.248 74 V C 2.692 178.791 176.094 0.010 0.000 1.051 74 V CA 1.987 64.282 62.300 -0.007 0.000 1.048 74 V CB -0.800 31.003 31.823 -0.033 0.000 0.666 74 V HN 0.559 nan 8.190 nan 0.000 0.456 75 E N 0.527 120.746 120.200 0.031 0.000 2.110 75 E HA -0.190 4.162 4.350 0.003 0.000 0.193 75 E C 2.324 178.944 176.600 0.034 0.000 0.988 75 E CA 1.317 57.736 56.400 0.033 0.000 0.804 75 E CB -0.319 29.406 29.700 0.042 0.000 0.745 75 E HN 0.606 nan 8.360 nan 0.000 0.458 76 A N 1.165 124.011 122.820 0.043 0.000 1.898 76 A HA -0.165 4.157 4.320 0.003 0.000 0.216 76 A C 2.170 179.778 177.584 0.040 0.000 1.181 76 A CA 1.225 53.295 52.037 0.055 0.000 0.620 76 A CB -0.437 18.614 19.000 0.085 0.000 0.819 76 A HN 0.124 nan 8.150 nan 0.000 0.442 77 M N -0.683 118.929 119.600 0.021 0.000 2.149 77 M HA -0.123 4.359 4.480 0.003 0.000 0.261 77 M C 2.017 178.314 176.300 -0.005 0.000 1.064 77 M CA 1.558 56.855 55.300 -0.005 0.000 1.102 77 M CB -0.525 32.062 32.600 -0.022 0.000 1.369 77 M HN 0.394 nan 8.290 nan 0.000 0.408 78 I N -0.060 120.512 120.570 0.003 0.000 2.286 78 I HA -0.250 3.922 4.170 0.003 0.000 0.245 78 I C 2.227 178.354 176.117 0.017 0.000 1.104 78 I CA 1.133 62.436 61.300 0.006 0.000 1.397 78 I CB -0.262 37.742 38.000 0.006 0.000 1.072 78 I HN 0.237 nan 8.210 nan 0.000 0.417 79 I N 0.809 121.394 120.570 0.026 0.000 2.226 79 I HA -0.278 3.894 4.170 0.003 0.000 0.245 79 I C 2.786 178.928 176.117 0.042 0.000 1.100 79 I CA 1.341 62.662 61.300 0.035 0.000 1.374 79 I CB -0.420 37.605 38.000 0.041 0.000 1.057 79 I HN 0.178 nan 8.210 nan 0.000 0.413 80 A N 0.837 123.680 122.820 0.040 0.000 1.898 80 A HA -0.098 4.224 4.320 0.003 0.000 0.216 80 A C 2.438 180.040 177.584 0.030 0.000 1.181 80 A CA 1.783 53.846 52.037 0.044 0.000 0.620 80 A CB -1.385 17.626 19.000 0.018 0.000 0.819 80 A HN 0.449 nan 8.150 nan 0.000 0.442 81 G N -0.255 108.552 108.800 0.011 0.000 2.418 81 G HA2 -0.236 3.726 3.960 0.003 0.000 0.217 81 G HA3 -0.236 3.726 3.960 0.003 0.000 0.217 81 G C 1.673 176.591 174.900 0.029 0.000 1.158 81 G CA 1.126 46.232 45.100 0.010 0.000 0.771 81 G HN 0.573 nan 8.290 nan 0.000 0.545 82 K N 0.317 120.736 120.400 0.032 0.000 2.057 82 K HA -0.055 4.267 4.320 0.003 0.000 0.207 82 K C 2.832 179.472 176.600 0.068 0.000 1.049 82 K CA 1.259 57.569 56.287 0.039 0.000 0.931 82 K CB -0.232 32.288 32.500 0.033 0.000 0.714 82 K HN 0.299 nan 8.250 nan 0.000 0.440 83 S N 0.557 116.311 115.700 0.089 0.000 2.356 83 S HA -0.137 4.335 4.470 0.003 0.000 0.223 83 S C 2.073 176.806 174.600 0.221 0.000 1.032 83 S CA 1.232 59.526 58.200 0.157 0.000 1.005 83 S CB -0.194 63.069 63.200 0.104 0.000 0.867 83 S HN 0.371 nan 8.310 nan 0.000 0.449 84 A N 2.010 124.906 122.820 0.126 0.000 1.902 84 A HA -0.103 4.219 4.320 0.003 0.000 0.217 84 A C 1.974 179.623 177.584 0.108 0.000 1.181 84 A CA 1.784 53.890 52.037 0.114 0.000 0.623 84 A CB -0.913 18.125 19.000 0.062 0.000 0.818 84 A HN 0.607 nan 8.150 nan 0.000 0.443 85 N N -0.269 118.474 118.700 0.071 0.000 2.223 85 N HA -0.155 4.587 4.740 0.003 0.000 0.185 85 N C 1.629 177.151 175.510 0.020 0.000 1.016 85 N CA 1.451 54.523 53.050 0.037 0.000 0.863 85 N CB -0.313 38.187 38.487 0.020 0.000 0.983 85 N HN 0.792 nan 8.380 nan 0.000 0.429 86 E N -0.328 119.889 120.200 0.028 0.000 2.216 86 E HA -0.098 4.254 4.350 0.003 0.000 0.192 86 E C 0.275 176.711 176.600 -0.272 0.000 0.988 86 E CA 0.716 57.049 56.400 -0.113 0.000 0.834 86 E CB 0.108 29.725 29.700 -0.139 0.000 0.772 86 E HN 0.489 nan 8.360 nan 0.000 0.479 87 H N -1.566 117.508 119.070 0.006 0.000 2.528 87 H HA 0.325 4.883 4.556 0.003 0.000 0.282 87 H C 0.556 175.886 175.328 0.004 0.000 1.097 87 H CA 0.423 56.474 56.048 0.005 0.000 1.121 87 H CB 1.329 31.095 29.762 0.007 0.000 1.590 87 H HN 0.251 nan 8.280 nan 0.000 0.553 88 G N 0.875 109.721 108.800 0.077 0.000 2.221 88 G HA2 -0.271 3.691 3.960 0.003 0.000 0.265 88 G HA3 -0.271 3.691 3.960 0.003 0.000 0.265 88 G C -0.225 174.707 174.900 0.054 0.000 1.041 88 G CA 0.376 45.506 45.100 0.049 0.000 0.807 88 G HN 0.266 nan 8.290 nan 0.000 0.502 89 V N 2.401 122.355 119.914 0.067 0.000 2.364 89 V HA 0.432 4.554 4.120 0.003 0.000 0.272 89 V C -1.053 175.064 176.094 0.039 0.000 1.036 89 V CA -1.582 60.749 62.300 0.053 0.000 0.880 89 V CB 1.519 33.377 31.823 0.059 0.000 0.991 89 V HN 0.299 nan 8.190 nan 0.000 0.460 90 P HA 0.117 nan 4.420 nan 0.000 0.265 90 P C -0.764 176.547 177.300 0.018 0.000 1.193 90 P CA 0.179 63.293 63.100 0.023 0.000 0.765 90 P CB 1.123 32.838 31.700 0.025 0.000 0.823 91 V N 4.690 124.609 119.914 0.009 0.000 2.495 91 V HA 0.392 4.514 4.120 0.003 0.000 0.298 91 V C 0.382 176.472 176.094 -0.007 0.000 1.031 91 V CA -0.677 61.621 62.300 -0.003 0.000 0.871 91 V CB 1.728 33.547 31.823 -0.007 0.000 0.988 91 V HN 0.390 nan 8.190 nan 0.000 0.432 92 I N 5.155 125.717 120.570 -0.013 0.000 2.530 92 I HA 0.567 4.739 4.170 0.003 0.000 0.297 92 I C -0.561 175.542 176.117 -0.024 0.000 1.011 92 I CA -0.824 60.467 61.300 -0.015 0.000 1.107 92 I CB 1.773 39.766 38.000 -0.011 0.000 1.285 92 I HN 0.488 nan 8.210 nan 0.000 0.436 93 L N 5.086 126.294 121.223 -0.024 0.000 2.365 93 L HA 0.580 4.922 4.340 0.003 0.000 0.273 93 L C -0.893 175.961 176.870 -0.027 0.000 1.000 93 L CA 0.039 54.862 54.840 -0.028 0.000 0.819 93 L CB 1.683 43.724 42.059 -0.030 0.000 1.284 93 L HN 0.474 nan 8.230 nan 0.000 0.418 94 D N 6.235 126.618 120.400 -0.028 0.000 2.446 94 D HA 0.354 4.996 4.640 0.003 0.000 0.251 94 D C -2.457 173.826 176.300 -0.028 0.000 1.137 94 D CA -1.554 52.432 54.000 -0.025 0.000 0.890 94 D CB 2.032 42.820 40.800 -0.020 0.000 1.071 94 D HN 0.368 nan 8.370 nan 0.000 0.528 95 P HA 0.046 nan 4.420 nan 0.000 0.226 95 P C 0.133 177.415 177.300 -0.031 0.000 1.783 95 P CA -0.327 62.752 63.100 -0.035 0.000 0.980 95 P CB -0.007 31.675 31.700 -0.030 0.000 1.967 96 V N 1.622 121.519 119.914 -0.029 0.000 2.509 96 V HA 0.126 4.248 4.120 0.003 0.000 0.297 96 V C 1.861 177.938 176.094 -0.027 0.000 1.014 96 V CA 1.695 63.983 62.300 -0.020 0.000 1.127 96 V CB -0.671 31.143 31.823 -0.014 0.000 0.925 96 V HN 0.760 nan 8.190 nan 0.000 0.480 97 G N 3.809 112.595 108.800 -0.023 0.000 2.159 97 G HA2 -0.138 3.824 3.960 0.003 0.000 0.256 97 G HA3 -0.138 3.824 3.960 0.003 0.000 0.256 97 G C 0.453 175.321 174.900 -0.054 0.000 0.977 97 G CA 0.138 45.219 45.100 -0.031 0.000 0.652 97 G HN 1.684 nan 8.290 nan 0.000 0.531 98 A N -0.265 122.524 122.820 -0.053 0.000 2.548 98 A HA 0.599 4.920 4.320 0.003 0.000 0.247 98 A C 2.030 179.525 177.584 -0.148 0.000 1.067 98 A CA 2.182 54.182 52.037 -0.062 0.000 0.757 98 A CB -0.180 18.810 19.000 -0.017 0.000 0.996 98 A HN 2.425 nan 8.150 nan 0.000 0.504 99 G N 1.198 109.869 108.800 -0.216 0.000 2.279 99 G HA2 -0.025 3.937 3.960 0.003 0.000 0.223 99 G HA3 -0.025 3.937 3.960 0.003 0.000 0.223 99 G C 1.311 176.046 174.900 -0.273 0.000 1.015 99 G CA 0.939 45.719 45.100 -0.533 0.000 0.621 99 G HN 1.894 nan 8.290 nan 0.000 0.506 100 A N -0.159 122.573 122.820 -0.146 0.000 1.930 100 A HA 0.468 4.790 4.320 0.003 0.000 0.217 100 A C 1.563 179.130 177.584 -0.028 0.000 1.175 100 A CA 2.736 54.732 52.037 -0.068 0.000 0.627 100 A CB -0.387 18.590 19.000 -0.038 0.000 0.815 100 A HN 2.031 nan 8.150 nan 0.000 0.443 101 T N -5.629 108.919 114.554 -0.010 0.000 2.916 101 T HA 0.520 4.872 4.350 0.003 0.000 0.305 101 T C -2.382 172.349 174.700 0.051 0.000 1.119 101 T CA -1.106 61.015 62.100 0.035 0.000 1.008 101 T CB 2.209 71.122 68.868 0.075 0.000 1.129 101 T HN -0.043 nan 8.240 nan 0.000 0.480 102 P HA -0.065 nan 4.420 nan 0.000 0.220 102 P C 1.305 178.683 177.300 0.130 0.000 1.148 102 P CA 0.590 63.743 63.100 0.089 0.000 0.803 102 P CB -0.059 31.693 31.700 0.088 0.000 0.782 103 F N 1.826 121.777 119.950 0.001 0.000 2.171 103 F HA -0.077 4.452 4.527 0.004 0.000 0.300 103 F C 2.347 178.146 175.800 -0.002 0.000 1.090 103 F CA 1.209 59.209 58.000 -0.000 0.000 1.293 103 F CB -0.541 38.456 39.000 -0.004 0.000 1.013 103 F HN -0.256 nan 8.300 nan 0.000 0.486 104 R N -0.786 119.649 120.500 -0.109 0.000 2.073 104 R HA -0.076 4.266 4.340 0.003 0.000 0.229 104 R C 2.107 178.316 176.300 -0.152 0.000 1.120 104 R CA 1.778 57.752 56.100 -0.210 0.000 0.967 104 R CB -0.846 29.399 30.300 -0.092 0.000 0.862 104 R HN 0.221 nan 8.270 nan 0.000 0.436 105 T N 0.870 115.384 114.554 -0.067 0.000 2.746 105 T HA -0.194 4.158 4.350 0.003 0.000 0.267 105 T C 1.663 176.340 174.700 -0.038 0.000 1.039 105 T CA 1.478 63.564 62.100 -0.024 0.000 1.142 105 T CB -0.118 68.770 68.868 0.034 0.000 0.866 105 T HN 0.407 nan 8.240 nan 0.000 0.444 106 E N 0.903 121.076 120.200 -0.046 0.000 2.051 106 E HA -0.137 4.215 4.350 0.003 0.000 0.192 106 E C 2.288 178.829 176.600 -0.098 0.000 0.991 106 E CA 1.355 57.732 56.400 -0.039 0.000 0.799 106 E CB -0.102 29.606 29.700 0.014 0.000 0.748 106 E HN 0.361 nan 8.360 nan 0.000 0.449 107 S N 0.606 116.172 115.700 -0.223 0.000 2.368 107 S HA -0.146 4.326 4.470 0.003 0.000 0.225 107 S C 2.040 176.551 174.600 -0.149 0.000 1.030 107 S CA 0.997 59.050 58.200 -0.246 0.000 0.999 107 S CB -0.262 62.659 63.200 -0.466 0.000 0.844 107 S HN 0.494 nan 8.310 nan 0.000 0.459 108 A N 2.030 124.771 122.820 -0.130 0.000 1.902 108 A HA -0.103 4.219 4.320 0.003 0.000 0.217 108 A C 2.158 179.710 177.584 -0.053 0.000 1.181 108 A CA 1.245 53.233 52.037 -0.081 0.000 0.623 108 A CB -0.450 18.512 19.000 -0.063 0.000 0.818 108 A HN 0.421 nan 8.150 nan 0.000 0.443 109 R N -0.746 119.729 120.500 -0.043 0.000 2.115 109 R HA -0.120 4.222 4.340 0.003 0.000 0.230 109 R C 1.860 178.145 176.300 -0.026 0.000 1.111 109 R CA 1.316 57.401 56.100 -0.026 0.000 0.976 109 R CB -0.340 29.952 30.300 -0.013 0.000 0.870 109 R HN 0.619 nan 8.270 nan 0.000 0.445 110 D N 0.955 121.335 120.400 -0.033 0.000 2.117 110 D HA -0.099 4.542 4.640 0.003 0.000 0.198 110 D C 1.751 178.036 176.300 -0.025 0.000 0.982 110 D CA 1.052 55.037 54.000 -0.025 0.000 0.828 110 D CB 0.040 40.824 40.800 -0.027 0.000 0.967 110 D HN 0.124 nan 8.370 nan 0.000 0.464 111 I N 1.093 121.641 120.570 -0.036 0.000 2.226 111 I HA -0.217 3.955 4.170 0.003 0.000 0.245 111 I C 2.422 178.525 176.117 -0.024 0.000 1.100 111 I CA 1.002 62.283 61.300 -0.031 0.000 1.374 111 I CB -0.446 37.529 38.000 -0.041 0.000 1.057 111 I HN 0.182 nan 8.210 nan 0.000 0.413 112 I N -1.444 119.111 120.570 -0.025 0.000 2.830 112 I HA -0.148 4.024 4.170 0.003 0.000 0.263 112 I C 2.404 178.512 176.117 -0.016 0.000 1.230 112 I CA 1.141 62.428 61.300 -0.021 0.000 1.480 112 I CB -0.446 37.541 38.000 -0.022 0.000 1.095 112 I HN 0.126 nan 8.210 nan 0.000 0.455 113 R N 0.856 121.347 120.500 -0.014 0.000 2.100 113 R HA 0.041 4.383 4.340 0.003 0.000 0.220 113 R C 1.816 178.112 176.300 -0.007 0.000 1.091 113 R CA 0.788 56.883 56.100 -0.010 0.000 0.986 113 R CB 0.005 30.301 30.300 -0.007 0.000 0.888 113 R HN 0.422 nan 8.270 nan 0.000 0.444 114 E N 0.110 120.306 120.200 -0.007 0.000 2.340 114 E HA 0.078 4.430 4.350 0.003 0.000 0.194 114 E C 0.106 176.705 176.600 -0.003 0.000 0.996 114 E CA 0.392 56.790 56.400 -0.003 0.000 0.869 114 E CB 0.756 30.455 29.700 -0.001 0.000 0.835 114 E HN -0.025 nan 8.360 nan 0.000 0.493 115 V N 1.690 121.600 119.914 -0.006 0.000 2.604 115 V HA 0.332 4.454 4.120 0.003 0.000 0.305 115 V C 0.011 176.101 176.094 -0.007 0.000 1.043 115 V CA -0.814 61.483 62.300 -0.005 0.000 0.888 115 V CB 2.155 33.974 31.823 -0.007 0.000 0.995 115 V HN -0.060 nan 8.190 nan 0.000 0.429 116 R N 3.923 124.421 120.500 -0.004 0.000 2.267 116 R HA 0.590 4.932 4.340 0.003 0.000 0.319 116 R C -1.010 175.286 176.300 -0.005 0.000 1.067 116 R CA -0.178 55.919 56.100 -0.005 0.000 0.936 116 R CB 0.531 30.829 30.300 -0.004 0.000 1.006 116 R HN 0.556 nan 8.270 nan 0.000 0.452 117 L N 1.880 123.098 121.223 -0.008 0.000 2.325 117 L HA 0.415 4.757 4.340 0.003 0.000 0.278 117 L C 0.999 177.865 176.870 -0.008 0.000 1.023 117 L CA -0.451 54.384 54.840 -0.009 0.000 0.811 117 L CB 1.903 43.954 42.059 -0.013 0.000 1.249 117 L HN 0.736 nan 8.230 nan 0.000 0.431 118 A N 2.467 125.284 122.820 -0.005 0.000 2.016 118 A HA 0.574 4.896 4.320 0.003 0.000 0.217 118 A C 0.822 178.403 177.584 -0.006 0.000 1.162 118 A CA 1.142 53.177 52.037 -0.004 0.000 0.662 118 A CB 0.005 19.007 19.000 0.003 0.000 0.812 118 A HN 0.793 nan 8.150 nan 0.000 0.450 119 A N -1.321 121.494 122.820 -0.007 0.000 2.597 119 A HA 0.650 4.972 4.320 0.003 0.000 0.292 119 A C -1.354 176.222 177.584 -0.014 0.000 1.057 119 A CA -0.450 51.581 52.037 -0.010 0.000 0.674 119 A CB 0.584 19.579 19.000 -0.008 0.000 1.278 119 A HN 0.257 nan 8.150 nan 0.000 0.416 120 I N 1.187 121.747 120.570 -0.016 0.000 2.533 120 I HA 0.593 4.765 4.170 0.003 0.000 0.290 120 I C -0.310 175.795 176.117 -0.020 0.000 1.056 120 I CA -0.786 60.502 61.300 -0.019 0.000 1.057 120 I CB 2.008 39.996 38.000 -0.020 0.000 1.240 120 I HN 0.574 nan 8.210 nan 0.000 0.423 121 R N 3.782 124.269 120.500 -0.022 0.000 2.575 121 R HA 0.868 5.210 4.340 0.003 0.000 0.293 121 R C -0.881 175.409 176.300 -0.017 0.000 0.983 121 R CA -0.591 55.496 56.100 -0.022 0.000 0.887 121 R CB 2.052 32.334 30.300 -0.030 0.000 1.184 121 R HN 0.941 nan 8.270 nan 0.000 0.445 122 G N 2.132 110.925 108.800 -0.012 0.000 2.349 122 G HA2 0.113 4.075 3.960 0.003 0.000 0.294 122 G HA3 0.113 4.075 3.960 0.003 0.000 0.294 122 G C -1.353 173.548 174.900 0.002 0.000 1.380 122 G CA -0.855 44.242 45.100 -0.004 0.000 0.811 122 G HN 0.639 nan 8.290 nan 0.000 0.519 123 N N -0.357 118.349 118.700 0.010 0.000 2.347 123 N HA 0.532 5.274 4.740 0.003 0.000 0.253 123 N C 1.632 177.151 175.510 0.016 0.000 1.274 123 N CA 0.523 53.583 53.050 0.016 0.000 0.941 123 N CB 0.936 39.439 38.487 0.026 0.000 1.200 123 N HN 0.974 nan 8.380 nan 0.000 0.514 124 A N 0.335 123.166 122.820 0.017 0.000 1.884 124 A HA -0.180 4.142 4.320 0.003 0.000 0.219 124 A C 2.232 179.822 177.584 0.011 0.000 1.197 124 A CA 2.750 54.789 52.037 0.003 0.000 0.637 124 A CB -1.790 17.217 19.000 0.013 0.000 0.827 124 A HN 0.914 nan 8.150 nan 0.000 0.450 125 A N -0.396 122.470 122.820 0.076 0.000 1.883 125 A HA -0.209 4.113 4.320 0.003 0.000 0.217 125 A C 1.912 179.624 177.584 0.213 0.000 1.186 125 A CA 1.789 53.933 52.037 0.178 0.000 0.624 125 A CB -0.654 18.476 19.000 0.218 0.000 0.822 125 A HN 0.682 nan 8.150 nan 0.000 0.444 126 E N -0.405 119.855 120.200 0.100 0.000 2.110 126 E HA -0.161 4.191 4.350 0.003 0.000 0.193 126 E C 1.840 178.469 176.600 0.048 0.000 0.988 126 E CA 1.114 57.553 56.400 0.066 0.000 0.804 126 E CB -0.236 29.477 29.700 0.021 0.000 0.745 126 E HN 0.539 nan 8.360 nan 0.000 0.458 127 I N 1.053 121.629 120.570 0.009 0.000 2.315 127 I HA -0.167 4.005 4.170 0.003 0.000 0.248 127 I C 2.460 178.532 176.117 -0.075 0.000 1.117 127 I CA 0.956 62.237 61.300 -0.030 0.000 1.404 127 I CB -1.307 36.668 38.000 -0.042 0.000 1.071 127 I HN 0.019 nan 8.210 nan 0.000 0.419 128 A N 0.178 122.919 122.820 -0.132 0.000 1.898 128 A HA -0.219 4.103 4.320 0.003 0.000 0.216 128 A C 2.114 179.505 177.584 -0.322 0.000 1.181 128 A CA 1.561 53.409 52.037 -0.315 0.000 0.620 128 A CB -0.977 17.674 19.000 -0.582 0.000 0.819 128 A HN 0.458 nan 8.150 nan 0.000 0.442 129 H N -0.991 117.991 119.070 -0.146 0.000 2.462 129 H HA -0.000 4.558 4.556 0.003 0.000 0.292 129 H C 2.228 177.522 175.328 -0.057 0.000 1.049 129 H CA 1.721 57.726 56.048 -0.073 0.000 1.334 129 H CB -0.150 29.608 29.762 -0.006 0.000 1.404 129 H HN 0.426 nan 8.280 nan 0.000 0.544 130 T N -0.461 114.122 114.554 0.048 0.000 2.770 130 T HA -0.077 4.275 4.350 0.003 0.000 0.263 130 T C 2.079 176.765 174.700 -0.023 0.000 1.039 130 T CA 1.376 63.480 62.100 0.007 0.000 1.142 130 T CB -0.210 68.653 68.868 -0.007 0.000 0.868 130 T HN 0.114 nan 8.240 nan 0.000 0.435 131 V N 0.087 119.970 119.914 -0.051 0.000 3.052 131 V HA 0.315 4.437 4.120 0.003 0.000 0.254 131 V C 1.450 177.499 176.094 -0.075 0.000 1.100 131 V CA 0.573 62.837 62.300 -0.061 0.000 1.112 131 V CB -0.835 30.946 31.823 -0.071 0.000 0.738 131 V HN 0.676 nan 8.190 nan 0.000 0.469 132 G N 0.851 109.585 108.800 -0.109 0.000 2.623 132 G HA2 -0.110 3.852 3.960 0.003 0.000 0.281 132 G HA3 -0.110 3.852 3.960 0.003 0.000 0.281 132 G C -0.480 174.328 174.900 -0.153 0.000 1.087 132 G CA 0.175 45.201 45.100 -0.123 0.000 1.244 132 G HN 0.378 nan 8.290 nan 0.000 0.544 133 V N 0.174 119.936 119.914 -0.253 0.000 3.204 133 V HA 0.920 5.042 4.120 0.003 0.000 0.308 133 V C 1.059 176.926 176.094 -0.380 0.000 1.324 133 V CA 0.029 62.182 62.300 -0.246 0.000 1.042 133 V CB 1.343 33.037 31.823 -0.214 0.000 1.167 133 V HN 1.163 nan 8.190 nan 0.000 0.478 134 T N -2.365 111.992 114.554 -0.328 0.000 2.855 134 T HA 0.597 4.949 4.350 0.003 0.000 0.275 134 T C -0.387 174.004 174.700 -0.515 0.000 1.022 134 T CA 0.280 62.160 62.100 -0.367 0.000 0.977 134 T CB 1.023 69.830 68.868 -0.102 0.000 1.559 134 T HN 1.088 nan 8.240 nan 0.000 0.600 135 D N -0.335 119.880 120.400 -0.308 0.000 5.864 135 D HA -0.121 4.521 4.640 0.003 0.000 0.244 135 D C -1.886 174.212 176.300 -0.337 0.000 1.511 135 D CA 0.585 54.483 54.000 -0.170 0.000 1.451 135 D CB -0.795 39.933 40.800 -0.120 0.000 0.732 135 D HN 0.596 nan 8.370 nan 0.000 0.394 136 W N 4.824 126.119 121.300 -0.008 0.000 2.529 136 W HA 0.780 5.442 4.660 0.003 0.000 0.321 136 W C -0.036 176.493 176.519 0.018 0.000 1.047 136 W CA -0.952 56.397 57.345 0.007 0.000 1.216 136 W CB 1.304 30.771 29.460 0.013 0.000 1.357 136 W HN 0.564 nan 8.180 nan 0.000 0.489 137 L N 4.444 125.795 121.223 0.214 0.000 2.643 137 L HA 0.391 4.733 4.340 0.003 0.000 0.256 137 L C -0.648 176.291 176.870 0.115 0.000 0.931 137 L CA -0.525 54.397 54.840 0.137 0.000 0.895 137 L CB 1.893 44.002 42.059 0.082 0.000 1.430 137 L HN 0.728 nan 8.230 nan 0.000 0.419 138 I N 2.129 122.754 120.570 0.092 0.000 2.947 138 I HA 0.092 4.264 4.170 0.003 0.000 0.263 138 I C 1.222 177.368 176.117 0.048 0.000 1.130 138 I CA 1.316 62.659 61.300 0.073 0.000 1.448 138 I CB 0.176 38.215 38.000 0.064 0.000 1.222 138 I HN 0.905 nan 8.210 nan 0.000 0.453 139 K N -0.724 119.701 120.400 0.041 0.000 2.644 139 K HA 0.311 4.633 4.320 0.003 0.000 0.156 139 K C 0.572 177.186 176.600 0.024 0.000 1.957 139 K CA 0.221 56.525 56.287 0.028 0.000 1.331 139 K CB 0.401 32.915 32.500 0.023 0.000 2.145 139 K HN 0.337 nan 8.250 nan 0.000 0.574 140 G N 0.702 109.518 108.800 0.026 0.000 2.699 140 G HA2 -0.109 3.853 3.960 0.003 0.000 0.686 140 G HA3 -0.109 3.853 3.960 0.003 0.000 0.686 140 G C 0.012 174.920 174.900 0.014 0.000 1.301 140 G CA -0.370 44.743 45.100 0.022 0.000 0.816 140 G HN 0.149 nan 8.290 nan 0.000 0.595 141 V N 0.324 120.245 119.914 0.012 0.000 3.430 141 V HA 0.419 4.541 4.120 0.003 0.000 0.211 141 V C 0.834 176.930 176.094 0.004 0.000 1.173 141 V CA 1.633 63.936 62.300 0.005 0.000 1.310 141 V CB 0.199 32.025 31.823 0.005 0.000 1.361 141 V HN 0.851 nan 8.190 nan 0.000 0.512 142 D N -2.515 117.889 120.400 0.007 0.000 2.837 142 D HA 0.688 5.330 4.640 0.003 0.000 0.294 142 D C 0.560 176.867 176.300 0.012 0.000 1.158 142 D CA 0.386 54.391 54.000 0.007 0.000 1.073 142 D CB 1.990 42.792 40.800 0.004 0.000 1.419 142 D HN 0.370 nan 8.370 nan 0.000 0.584 143 A N -0.167 122.660 122.820 0.012 0.000 4.974 143 A HA 0.010 4.332 4.320 0.003 0.000 0.339 143 A C 0.852 178.447 177.584 0.019 0.000 1.785 143 A CA 1.866 53.912 52.037 0.014 0.000 0.707 143 A CB -1.746 17.261 19.000 0.012 0.000 1.430 143 A HN 1.571 nan 8.150 nan 0.000 0.398 144 G N -2.574 106.238 108.800 0.019 0.000 1.930 144 G HA2 0.535 4.497 3.960 0.003 0.000 0.286 144 G HA3 0.535 4.497 3.960 0.003 0.000 0.286 144 G C -0.534 174.380 174.900 0.024 0.000 2.113 144 G CA 0.748 45.862 45.100 0.023 0.000 0.875 144 G HN 0.624 nan 8.290 nan 0.000 0.543 145 E N 0.591 120.806 120.200 0.026 0.000 2.511 145 E HA 0.409 4.761 4.350 0.003 0.000 0.196 145 E C 1.309 177.929 176.600 0.033 0.000 1.066 145 E CA 1.307 57.725 56.400 0.031 0.000 0.871 145 E CB 0.547 30.269 29.700 0.035 0.000 0.863 145 E HN 1.594 nan 8.360 nan 0.000 0.520 146 G N -1.209 107.609 108.800 0.030 0.000 2.952 146 G HA2 0.192 4.154 3.960 0.003 0.000 0.431 146 G HA3 0.192 4.154 3.960 0.003 0.000 0.431 146 G C 0.397 175.312 174.900 0.025 0.000 1.325 146 G CA -0.492 44.626 45.100 0.028 0.000 1.146 146 G HN 0.169 nan 8.290 nan 0.000 0.581 147 G N 0.599 109.413 108.800 0.024 0.000 2.559 147 G HA2 0.390 4.352 3.960 0.003 0.000 0.209 147 G HA3 0.390 4.352 3.960 0.003 0.000 0.209 147 G C 1.765 176.675 174.900 0.018 0.000 1.151 147 G CA 1.166 46.280 45.100 0.023 0.000 0.824 147 G HN 1.622 nan 8.290 nan 0.000 0.543 148 G N 0.889 109.699 108.800 0.017 0.000 2.432 148 G HA2 -0.113 3.848 3.960 0.003 0.000 0.219 148 G HA3 -0.113 3.848 3.960 0.003 0.000 0.219 148 G C 1.348 176.252 174.900 0.007 0.000 1.135 148 G CA 1.250 46.356 45.100 0.011 0.000 0.767 148 G HN 0.291 nan 8.290 nan 0.000 0.550 149 D N 0.363 120.769 120.400 0.010 0.000 2.183 149 D HA -0.035 4.607 4.640 0.003 0.000 0.203 149 D C 2.432 178.729 176.300 -0.005 0.000 0.969 149 D CA 0.173 54.176 54.000 0.005 0.000 0.842 149 D CB 0.058 40.868 40.800 0.018 0.000 0.957 149 D HN 0.206 nan 8.370 nan 0.000 0.484 150 I N 0.609 121.179 120.570 0.000 0.000 2.333 150 I HA -0.105 4.067 4.170 0.003 0.000 0.246 150 I C 2.361 178.473 176.117 -0.008 0.000 1.106 150 I CA 0.576 61.872 61.300 -0.007 0.000 1.411 150 I CB -0.679 37.322 38.000 0.001 0.000 1.082 150 I HN 0.034 nan 8.210 nan 0.000 0.420 151 I N 0.346 120.916 120.570 0.000 0.000 2.264 151 I HA -0.308 3.864 4.170 0.003 0.000 0.248 151 I C 2.790 178.904 176.117 -0.005 0.000 1.111 151 I CA 1.217 62.519 61.300 0.004 0.000 1.382 151 I CB -0.360 37.644 38.000 0.008 0.000 1.060 151 I HN 0.189 nan 8.210 nan 0.000 0.418 152 R N 0.509 121.003 120.500 -0.011 0.000 2.075 152 R HA -0.176 4.166 4.340 0.003 0.000 0.232 152 R C 2.324 178.605 176.300 -0.032 0.000 1.126 152 R CA 1.213 57.302 56.100 -0.019 0.000 0.963 152 R CB -0.199 30.091 30.300 -0.018 0.000 0.858 152 R HN 0.204 nan 8.270 nan 0.000 0.435 153 L N 0.565 121.763 121.223 -0.043 0.000 2.017 153 L HA -0.089 4.253 4.340 0.003 0.000 0.208 153 L C 2.156 178.994 176.870 -0.052 0.000 1.073 153 L CA 2.193 56.993 54.840 -0.067 0.000 0.745 153 L CB -0.723 41.284 42.059 -0.087 0.000 0.894 153 L HN 0.168 nan 8.230 nan 0.000 0.432 154 A N -0.937 121.864 122.820 -0.032 0.000 1.883 154 A HA -0.308 4.014 4.320 0.003 0.000 0.217 154 A C 2.347 179.924 177.584 -0.011 0.000 1.186 154 A CA 1.974 54.001 52.037 -0.017 0.000 0.624 154 A CB -0.786 18.215 19.000 0.002 0.000 0.822 154 A HN 0.668 nan 8.150 nan 0.000 0.444 155 Q N -0.940 118.854 119.800 -0.009 0.000 2.119 155 Q HA -0.224 4.118 4.340 0.003 0.000 0.201 155 Q C 2.281 178.268 176.000 -0.021 0.000 0.972 155 Q CA 1.750 57.548 55.803 -0.009 0.000 0.847 155 Q CB -0.171 28.561 28.738 -0.009 0.000 0.903 155 Q HN 0.802 nan 8.270 nan 0.000 0.433 156 Q N -0.649 119.133 119.800 -0.030 0.000 2.084 156 Q HA -0.182 4.160 4.340 0.003 0.000 0.202 156 Q C 1.907 177.883 176.000 -0.039 0.000 0.978 156 Q CA 1.445 57.226 55.803 -0.037 0.000 0.844 156 Q CB -0.198 28.511 28.738 -0.048 0.000 0.898 156 Q HN 0.491 nan 8.270 nan 0.000 0.426 157 A N 0.586 123.380 122.820 -0.044 0.000 1.898 157 A HA -0.083 4.239 4.320 0.003 0.000 0.216 157 A C 2.248 179.814 177.584 -0.030 0.000 1.181 157 A CA 1.567 53.578 52.037 -0.044 0.000 0.620 157 A CB -0.892 18.078 19.000 -0.050 0.000 0.819 157 A HN 0.539 nan 8.150 nan 0.000 0.442 158 A N -0.688 122.120 122.820 -0.021 0.000 1.902 158 A HA -0.201 4.121 4.320 0.003 0.000 0.217 158 A C 2.129 179.704 177.584 -0.014 0.000 1.181 158 A CA 1.658 53.689 52.037 -0.011 0.000 0.623 158 A CB -0.534 18.467 19.000 0.002 0.000 0.818 158 A HN 0.655 nan 8.150 nan 0.000 0.443 159 Q N -0.718 119.070 119.800 -0.019 0.000 2.079 159 Q HA -0.164 4.178 4.340 0.003 0.000 0.200 159 Q C 2.217 178.204 176.000 -0.022 0.000 0.974 159 Q CA 1.666 57.456 55.803 -0.021 0.000 0.840 159 Q CB -0.182 28.541 28.738 -0.025 0.000 0.898 159 Q HN 0.718 nan 8.270 nan 0.000 0.430 160 K N 0.804 121.189 120.400 -0.025 0.000 2.097 160 K HA -0.112 4.210 4.320 0.003 0.000 0.205 160 K C 1.569 178.156 176.600 -0.022 0.000 1.050 160 K CA 0.981 57.254 56.287 -0.024 0.000 0.938 160 K CB 0.112 32.594 32.500 -0.030 0.000 0.718 160 K HN 0.170 nan 8.250 nan 0.000 0.442 161 L N 0.439 121.649 121.223 -0.021 0.000 2.607 161 L HA 0.091 4.433 4.340 0.003 0.000 0.228 161 L C 0.196 177.056 176.870 -0.016 0.000 1.123 161 L CA -0.212 54.617 54.840 -0.019 0.000 0.890 161 L CB -0.286 41.761 42.059 -0.020 0.000 1.103 161 L HN 0.304 nan 8.230 nan 0.000 0.468 162 N N 0.717 119.408 118.700 -0.015 0.000 2.714 162 N HA -0.199 4.543 4.740 0.003 0.000 0.253 162 N C -0.177 175.325 175.510 -0.012 0.000 1.024 162 N CA 1.091 54.133 53.050 -0.014 0.000 0.726 162 N CB -0.606 37.873 38.487 -0.014 0.000 0.908 162 N HN 0.413 nan 8.380 nan 0.000 0.542 163 T N -1.981 112.567 114.554 -0.010 0.000 2.696 163 T HA 0.662 5.014 4.350 0.003 0.000 0.291 163 T C -1.017 173.681 174.700 -0.003 0.000 1.095 163 T CA -0.200 61.894 62.100 -0.009 0.000 1.026 163 T CB 1.116 69.977 68.868 -0.011 0.000 1.390 163 T HN -0.032 nan 8.240 nan 0.000 0.513 164 V N 2.915 122.827 119.914 -0.003 0.000 2.481 164 V HA 0.534 4.656 4.120 0.003 0.000 0.286 164 V C -0.363 175.732 176.094 0.001 0.000 1.042 164 V CA -0.710 61.593 62.300 0.005 0.000 0.928 164 V CB 1.317 33.142 31.823 0.004 0.000 0.986 164 V HN 0.588 nan 8.190 nan 0.000 0.462 165 I N 3.994 124.568 120.570 0.007 0.000 2.389 165 I HA 0.602 4.774 4.170 0.003 0.000 0.288 165 I C 0.199 176.319 176.117 0.004 0.000 0.999 165 I CA -0.431 60.868 61.300 -0.001 0.000 1.129 165 I CB 1.582 39.579 38.000 -0.006 0.000 1.288 165 I HN 0.684 nan 8.210 nan 0.000 0.444 166 A N 8.225 131.042 122.820 -0.005 0.000 2.293 166 A HA 0.702 5.024 4.320 0.003 0.000 0.312 166 A C -0.407 177.172 177.584 -0.009 0.000 1.309 166 A CA -0.442 51.591 52.037 -0.006 0.000 0.839 166 A CB 0.320 19.310 19.000 -0.018 0.000 1.155 166 A HN 0.627 nan 8.150 nan 0.000 0.501 167 I N 3.699 124.266 120.570 -0.005 0.000 2.297 167 I HA 0.214 4.386 4.170 0.003 0.000 0.291 167 I C 0.831 176.945 176.117 -0.005 0.000 1.033 167 I CA -0.241 61.055 61.300 -0.006 0.000 1.253 167 I CB 1.403 39.398 38.000 -0.008 0.000 1.396 167 I HN 0.714 nan 8.210 nan 0.000 0.476 168 T N 2.483 117.036 114.554 -0.002 0.000 2.904 168 T HA 0.802 5.154 4.350 0.003 0.000 0.290 168 T C 0.256 174.960 174.700 0.006 0.000 1.018 168 T CA -0.490 61.612 62.100 0.003 0.000 1.075 168 T CB 2.065 70.940 68.868 0.013 0.000 0.986 168 T HN 0.852 nan 8.240 nan 0.000 0.523 169 G N 0.575 109.377 108.800 0.004 0.000 2.341 169 G HA2 0.320 4.282 3.960 0.003 0.000 0.299 169 G HA3 0.320 4.282 3.960 0.003 0.000 0.299 169 G C 0.241 175.140 174.900 -0.002 0.000 1.274 169 G CA -0.152 44.951 45.100 0.004 0.000 0.853 169 G HN 0.646 nan 8.290 nan 0.000 0.493 170 E N -1.202 118.996 120.200 -0.004 0.000 2.209 170 E HA -0.065 4.287 4.350 0.003 0.000 0.196 170 E C 0.527 177.113 176.600 -0.023 0.000 0.993 170 E CA 1.328 57.725 56.400 -0.006 0.000 0.819 170 E CB -0.010 29.689 29.700 -0.001 0.000 0.745 170 E HN 0.191 nan 8.360 nan 0.000 0.477 171 V N 2.601 122.485 119.914 -0.050 0.000 2.487 171 V HA 0.170 4.292 4.120 0.003 0.000 0.298 171 V C -0.766 175.263 176.094 -0.109 0.000 1.028 171 V CA -0.936 61.278 62.300 -0.143 0.000 0.860 171 V CB 1.870 33.610 31.823 -0.138 0.000 0.991 171 V HN 0.072 nan 8.190 nan 0.000 0.427 172 D N 3.306 123.630 120.400 -0.127 0.000 2.210 172 D HA 0.457 5.099 4.640 0.003 0.000 0.249 172 D C -0.591 175.680 176.300 -0.048 0.000 1.078 172 D CA -0.068 53.895 54.000 -0.062 0.000 0.875 172 D CB 2.568 43.345 40.800 -0.039 0.000 1.175 172 D HN 0.240 nan 8.370 nan 0.000 0.440 173 V N 3.927 123.832 119.914 -0.015 0.000 2.409 173 V HA 0.432 4.554 4.120 0.003 0.000 0.291 173 V C 0.221 176.335 176.094 0.033 0.000 1.020 173 V CA -0.644 61.665 62.300 0.016 0.000 0.848 173 V CB 1.411 33.241 31.823 0.011 0.000 0.990 173 V HN 0.363 nan 8.190 nan 0.000 0.430 174 I N 3.870 124.484 120.570 0.072 0.000 2.545 174 I HA 0.920 5.092 4.170 0.003 0.000 0.292 174 I C -0.035 176.163 176.117 0.136 0.000 1.040 174 I CA -0.626 60.719 61.300 0.075 0.000 1.068 174 I CB 2.127 40.155 38.000 0.046 0.000 1.251 174 I HN 0.699 nan 8.210 nan 0.000 0.424 175 A N 4.107 126.989 122.820 0.104 0.000 2.612 175 A HA 0.758 5.080 4.320 0.003 0.000 0.293 175 A C -1.811 175.828 177.584 0.093 0.000 1.075 175 A CA -0.571 51.544 52.037 0.131 0.000 0.680 175 A CB 2.013 21.069 19.000 0.094 0.000 1.279 175 A HN 0.748 nan 8.150 nan 0.000 0.411 176 D N -0.767 119.700 120.400 0.111 0.000 2.727 176 D HA 0.465 5.107 4.640 0.003 0.000 0.264 176 D C 0.829 177.154 176.300 0.041 0.000 1.101 176 D CA 0.360 54.401 54.000 0.068 0.000 1.122 176 D CB -0.056 40.792 40.800 0.080 0.000 1.390 176 D HN 0.226 nan 8.370 nan 0.000 0.606 177 T N -0.486 114.075 114.554 0.012 0.000 2.685 177 T HA -0.143 4.209 4.350 0.003 0.000 0.268 177 T C 1.410 176.078 174.700 -0.053 0.000 1.034 177 T CA 2.650 64.740 62.100 -0.018 0.000 1.149 177 T CB -0.379 68.475 68.868 -0.024 0.000 0.860 177 T HN 0.593 nan 8.240 nan 0.000 0.449 178 S N -0.290 115.350 115.700 -0.099 0.000 2.701 178 S HA 0.229 4.701 4.470 0.003 0.000 0.242 178 S C 0.028 174.346 174.600 -0.470 0.000 1.025 178 S CA -0.742 57.297 58.200 -0.268 0.000 1.016 178 S CB 0.295 63.287 63.200 -0.346 0.000 0.977 178 S HN 0.462 nan 8.310 nan 0.000 0.546 179 H N 0.091 119.195 119.070 0.057 0.000 2.851 179 H HA 0.700 5.258 4.556 0.003 0.000 0.372 179 H C -1.446 173.943 175.328 0.101 0.000 1.158 179 H CA -0.599 55.498 56.048 0.081 0.000 1.159 179 H CB 2.214 32.100 29.762 0.206 0.000 1.757 179 H HN 0.072 nan 8.280 nan 0.000 0.546 180 V N 2.769 122.774 119.914 0.152 0.000 2.760 180 V HA 0.369 4.491 4.120 0.003 0.000 0.309 180 V C -1.298 174.810 176.094 0.023 0.000 1.077 180 V CA -0.785 61.592 62.300 0.128 0.000 0.910 180 V CB 1.976 33.827 31.823 0.046 0.000 1.008 180 V HN 0.598 nan 8.190 nan 0.000 0.424 181 Y N 0.907 121.245 120.300 0.063 0.000 2.553 181 Y HA 0.722 5.274 4.550 0.003 0.000 0.347 181 Y C 0.374 176.289 175.900 0.026 0.000 1.019 181 Y CA -0.858 57.272 58.100 0.050 0.000 1.032 181 Y CB 2.577 41.067 38.460 0.049 0.000 1.284 181 Y HN 0.703 nan 8.280 nan 0.000 0.466 182 T N 0.801 115.468 114.554 0.190 0.000 2.841 182 T HA 0.843 5.195 4.350 0.003 0.000 0.283 182 T C -1.094 173.632 174.700 0.044 0.000 1.000 182 T CA -0.804 61.336 62.100 0.066 0.000 0.977 182 T CB 0.951 69.852 68.868 0.054 0.000 0.979 182 T HN 0.489 nan 8.240 nan 0.000 0.446 183 L N 3.110 124.272 121.223 -0.102 0.000 2.365 183 L HA 0.515 4.857 4.340 0.003 0.000 0.273 183 L C -0.206 176.498 176.870 -0.277 0.000 1.000 183 L CA -1.069 53.729 54.840 -0.070 0.000 0.819 183 L CB 1.774 43.823 42.059 -0.017 0.000 1.284 183 L HN 0.715 nan 8.230 nan 0.000 0.418 184 H N 4.231 123.338 119.070 0.062 0.000 2.786 184 H HA 0.419 4.977 4.556 0.004 0.000 0.284 184 H C -1.068 174.307 175.328 0.078 0.000 1.104 184 H CA -0.506 55.580 56.048 0.063 0.000 1.339 184 H CB 1.065 30.863 29.762 0.061 0.000 1.427 184 H HN 0.700 nan 8.280 nan 0.000 0.497 185 N N 1.322 120.100 118.700 0.129 0.000 3.046 185 N HA 0.416 5.158 4.740 0.003 0.000 0.243 185 N C -0.056 175.513 175.510 0.097 0.000 1.452 185 N CA -0.234 52.892 53.050 0.126 0.000 0.882 185 N CB 2.412 40.969 38.487 0.116 0.000 1.425 185 N HN 0.671 nan 8.380 nan 0.000 0.517 186 G N -0.407 108.451 108.800 0.096 0.000 2.610 186 G HA2 0.065 4.027 3.960 0.003 0.000 0.304 186 G HA3 0.065 4.027 3.960 0.003 0.000 0.304 186 G C -1.722 173.245 174.900 0.113 0.000 1.309 186 G CA -0.225 44.934 45.100 0.097 0.000 0.906 186 G HN 1.231 nan 8.290 nan 0.000 0.521 187 H N -0.826 118.241 119.070 -0.005 0.000 2.996 187 H HA 0.621 5.179 4.556 0.003 0.000 0.368 187 H C 1.136 176.405 175.328 -0.099 0.000 1.185 187 H CA -0.579 55.429 56.048 -0.067 0.000 1.160 187 H CB 1.507 31.198 29.762 -0.119 0.000 1.820 187 H HN 0.489 nan 8.280 nan 0.000 0.547 188 K N 2.532 122.709 120.400 -0.372 0.000 2.360 188 K HA -0.020 4.302 4.320 0.003 0.000 0.201 188 K C 1.400 177.947 176.600 -0.088 0.000 1.046 188 K CA 0.807 56.985 56.287 -0.181 0.000 0.945 188 K CB 0.114 32.476 32.500 -0.230 0.000 0.750 188 K HN 0.542 nan 8.250 nan 0.000 0.464 189 L N 0.900 122.101 121.223 -0.037 0.000 2.450 189 L HA -0.140 4.202 4.340 0.003 0.000 0.224 189 L C 1.840 178.545 176.870 -0.274 0.000 1.149 189 L CA 0.557 55.180 54.840 -0.362 0.000 0.816 189 L CB -0.247 41.188 42.059 -1.040 0.000 0.932 189 L HN 0.222 nan 8.230 nan 0.000 0.449 190 L N -0.486 120.705 121.223 -0.053 0.000 2.275 190 L HA -0.161 4.181 4.340 0.003 0.000 0.215 190 L C 2.575 179.515 176.870 0.117 0.000 1.119 190 L CA 1.553 56.503 54.840 0.184 0.000 0.790 190 L CB -0.663 41.534 42.059 0.229 0.000 0.919 190 L HN 0.445 nan 8.230 nan 0.000 0.443 191 T N -4.379 110.199 114.554 0.040 0.000 3.118 191 T HA -0.037 4.315 4.350 0.003 0.000 0.260 191 T C 1.486 176.195 174.700 0.014 0.000 1.139 191 T CA 0.343 62.460 62.100 0.028 0.000 1.085 191 T CB -0.013 68.858 68.868 0.005 0.000 0.934 191 T HN 0.076 nan 8.240 nan 0.000 0.518 192 K N 1.085 121.490 120.400 0.008 0.000 2.372 192 K HA 0.356 4.678 4.320 0.003 0.000 0.200 192 K C -0.279 176.327 176.600 0.011 0.000 1.022 192 K CA -0.023 56.264 56.287 0.001 0.000 1.125 192 K CB 0.979 33.468 32.500 -0.018 0.000 0.855 192 K HN 0.312 nan 8.250 nan 0.000 0.524 193 V N 1.505 121.433 119.914 0.025 0.000 2.376 193 V HA 0.128 4.250 4.120 0.003 0.000 0.287 193 V C 0.139 176.171 176.094 -0.104 0.000 1.015 193 V CA -0.859 61.407 62.300 -0.057 0.000 0.834 193 V CB 1.661 33.472 31.823 -0.020 0.000 1.001 193 V HN 0.047 nan 8.190 nan 0.000 0.428 194 T N 3.767 118.236 114.554 -0.141 0.000 2.928 194 T HA 0.430 4.782 4.350 0.003 0.000 0.305 194 T C 1.264 175.899 174.700 -0.109 0.000 1.035 194 T CA 1.567 63.613 62.100 -0.090 0.000 1.145 194 T CB 0.313 69.141 68.868 -0.065 0.000 0.963 194 T HN 1.605 nan 8.240 nan 0.000 0.545 195 G N 2.950 111.769 108.800 0.032 0.000 2.175 195 G HA2 -0.248 3.714 3.960 0.003 0.000 0.244 195 G HA3 -0.248 3.714 3.960 0.003 0.000 0.244 195 G C 1.207 176.294 174.900 0.312 0.000 0.982 195 G CA 0.513 45.714 45.100 0.169 0.000 0.641 195 G HN 1.193 nan 8.290 nan 0.000 0.527 196 A N 0.357 123.333 122.820 0.259 0.000 1.908 196 A HA 0.416 4.738 4.320 0.003 0.000 0.218 196 A C 2.161 179.926 177.584 0.301 0.000 1.181 196 A CA 2.365 54.653 52.037 0.417 0.000 0.627 196 A CB -0.785 18.416 19.000 0.336 0.000 0.818 196 A HN 1.919 nan 8.150 nan 0.000 0.445 200 L N 0.913 121.857 121.223 -0.465 0.000 2.042 200 L HA -0.095 4.247 4.340 0.003 0.000 0.210 200 L C 2.025 178.713 176.870 -0.303 0.000 1.076 200 L CA 2.990 57.433 54.840 -0.662 0.000 0.749 200 L CB -1.184 40.533 42.059 -0.570 0.000 0.893 200 L HN 0.408 nan 8.230 nan 0.000 0.432 201 T N -0.968 113.485 114.554 -0.169 0.000 2.746 201 T HA -0.142 4.210 4.350 0.003 0.000 0.267 201 T C 1.950 176.608 174.700 -0.070 0.000 1.039 201 T CA 1.616 63.659 62.100 -0.095 0.000 1.142 201 T CB -0.275 68.560 68.868 -0.054 0.000 0.866 201 T HN 0.424 nan 8.240 nan 0.000 0.444 202 S N 0.786 116.445 115.700 -0.069 0.000 2.383 202 S HA -0.042 4.430 4.470 0.003 0.000 0.227 202 S C 2.300 176.893 174.600 -0.012 0.000 1.026 202 S CA 0.565 58.746 58.200 -0.032 0.000 0.981 202 S CB -0.376 62.807 63.200 -0.028 0.000 0.818 202 S HN 0.278 nan 8.310 nan 0.000 0.472 203 V N 1.462 121.346 119.914 -0.051 0.000 2.427 203 V HA -0.116 4.006 4.120 0.003 0.000 0.248 203 V C 2.284 178.448 176.094 0.117 0.000 1.051 203 V CA 1.226 63.550 62.300 0.040 0.000 1.048 203 V CB -0.681 31.111 31.823 -0.051 0.000 0.666 203 V HN 0.329 nan 8.190 nan 0.000 0.456 204 V N 0.976 120.884 119.914 -0.010 0.000 2.343 204 V HA -0.205 3.917 4.120 0.003 0.000 0.247 204 V C 2.617 178.766 176.094 0.091 0.000 1.051 204 V CA 2.209 64.512 62.300 0.005 0.000 1.036 204 V CB -1.323 30.471 31.823 -0.050 0.000 0.654 204 V HN 0.618 nan 8.190 nan 0.000 0.451 205 G N -0.453 108.383 108.800 0.060 0.000 2.418 205 G HA2 -0.234 3.728 3.960 0.003 0.000 0.217 205 G HA3 -0.234 3.728 3.960 0.003 0.000 0.217 205 G C 1.784 176.739 174.900 0.091 0.000 1.158 205 G CA 1.056 46.193 45.100 0.061 0.000 0.771 205 G HN 0.612 nan 8.290 nan 0.000 0.545 206 A N 0.283 123.172 122.820 0.115 0.000 1.902 206 A HA 0.095 4.417 4.320 0.003 0.000 0.217 206 A C 2.173 179.799 177.584 0.071 0.000 1.181 206 A CA 1.437 53.525 52.037 0.084 0.000 0.623 206 A CB -0.535 18.512 19.000 0.079 0.000 0.818 206 A HN 0.289 nan 8.150 nan 0.000 0.443 207 F N -0.540 119.411 119.950 0.003 0.000 2.186 207 F HA -0.145 4.384 4.527 0.003 0.000 0.299 207 F C 2.586 178.397 175.800 0.019 0.000 1.090 207 F CA 0.949 58.955 58.000 0.010 0.000 1.307 207 F CB -0.724 38.280 39.000 0.007 0.000 1.019 207 F HN 0.237 nan 8.300 nan 0.000 0.489 208 C N -0.353 119.059 119.300 0.187 0.000 2.432 208 C HA -0.016 4.446 4.460 0.003 0.000 0.282 208 C C 2.961 177.995 174.990 0.073 0.000 1.388 208 C CA 0.880 59.964 59.018 0.109 0.000 1.777 208 C CB -1.690 26.096 27.740 0.076 0.000 1.882 208 C HN 0.454 nan 8.230 nan 0.000 0.520 209 A N 0.356 123.214 122.820 0.062 0.000 2.119 209 A HA 0.059 4.381 4.320 0.003 0.000 0.217 209 A C 1.978 179.594 177.584 0.053 0.000 1.153 209 A CA 1.850 53.915 52.037 0.046 0.000 0.692 209 A CB -0.263 18.758 19.000 0.035 0.000 0.799 209 A HN 0.666 nan 8.150 nan 0.000 0.458 210 V N -3.504 116.438 119.914 0.046 0.000 3.604 210 V HA 0.353 4.475 4.120 0.003 0.000 0.277 210 V C 0.046 176.176 176.094 0.059 0.000 1.399 210 V CA 0.581 62.919 62.300 0.063 0.000 1.034 210 V CB 0.208 32.021 31.823 -0.015 0.000 0.824 210 V HN 0.287 nan 8.190 nan 0.000 0.439 211 E N 0.759 121.001 120.200 0.071 0.000 2.191 211 E HA 0.359 4.711 4.350 0.003 0.000 0.263 211 E C 0.725 177.368 176.600 0.071 0.000 0.881 211 E CA -0.254 56.200 56.400 0.091 0.000 0.757 211 E CB 1.760 31.546 29.700 0.144 0.000 1.147 211 E HN 0.335 nan 8.360 nan 0.000 0.414 212 E N 2.724 122.955 120.200 0.052 0.000 2.110 212 E HA -0.144 4.208 4.350 0.003 0.000 0.193 212 E C 0.231 176.821 176.600 -0.018 0.000 0.988 212 E CA 0.651 57.063 56.400 0.019 0.000 0.804 212 E CB 0.078 29.785 29.700 0.013 0.000 0.745 212 E HN 0.377 nan 8.360 nan 0.000 0.458 213 N N 1.086 119.755 118.700 -0.052 0.000 2.402 213 N HA 0.007 4.749 4.740 0.003 0.000 0.252 213 N C -1.782 173.669 175.510 -0.098 0.000 1.118 213 N CA -1.637 51.307 53.050 -0.176 0.000 0.945 213 N CB 1.159 39.342 38.487 -0.507 0.000 1.147 213 N HN -0.105 nan 8.380 nan 0.000 0.495 214 P HA -0.177 nan 4.420 nan 0.000 0.219 214 P C 1.548 178.842 177.300 -0.010 0.000 1.146 214 P CA 0.566 63.657 63.100 -0.016 0.000 0.808 214 P CB 0.523 32.213 31.700 -0.016 0.000 0.779 215 L N -0.822 120.367 121.223 -0.057 0.000 2.056 215 L HA -0.047 4.295 4.340 0.003 0.000 0.207 215 L C 2.619 179.555 176.870 0.111 0.000 1.078 215 L CA 1.661 56.498 54.840 -0.005 0.000 0.749 215 L CB -1.426 40.618 42.059 -0.024 0.000 0.901 215 L HN -0.179 nan 8.230 nan 0.000 0.433 216 F N -0.658 119.244 119.950 -0.080 0.000 2.146 216 F HA -0.188 4.341 4.527 0.003 0.000 0.298 216 F C 2.492 178.262 175.800 -0.049 0.000 1.096 216 F CA 0.322 58.266 58.000 -0.094 0.000 1.275 216 F CB -0.494 38.476 39.000 -0.050 0.000 1.008 216 F HN 0.272 nan 8.300 nan 0.000 0.480 217 A N 0.551 123.490 122.820 0.199 0.000 1.877 217 A HA -0.170 4.152 4.320 0.003 0.000 0.216 217 A C 2.360 179.968 177.584 0.039 0.000 1.186 217 A CA 1.795 53.940 52.037 0.179 0.000 0.620 217 A CB -1.134 17.969 19.000 0.171 0.000 0.822 217 A HN 0.331 nan 8.150 nan 0.000 0.443 218 A N -0.200 122.621 122.820 0.001 0.000 1.902 218 A HA -0.078 4.244 4.320 0.003 0.000 0.217 218 A C 2.137 179.642 177.584 -0.130 0.000 1.181 218 A CA 1.535 53.529 52.037 -0.071 0.000 0.623 218 A CB -0.608 18.369 19.000 -0.038 0.000 0.818 218 A HN 0.503 nan 8.150 nan 0.000 0.443 219 I N -0.327 120.179 120.570 -0.106 0.000 2.226 219 I HA -0.277 3.895 4.170 0.003 0.000 0.245 219 I C 2.945 178.956 176.117 -0.178 0.000 1.100 219 I CA 1.111 62.321 61.300 -0.151 0.000 1.374 219 I CB -0.294 37.573 38.000 -0.222 0.000 1.057 219 I HN 0.360 nan 8.210 nan 0.000 0.413 220 A N 0.550 123.261 122.820 -0.182 0.000 1.930 220 A HA -0.084 4.238 4.320 0.003 0.000 0.217 220 A C 2.511 179.704 177.584 -0.651 0.000 1.175 220 A CA 1.635 53.538 52.037 -0.225 0.000 0.627 220 A CB -0.687 18.327 19.000 0.024 0.000 0.815 220 A HN 0.426 nan 8.150 nan 0.000 0.443 221 A N 0.099 122.318 122.820 -1.001 0.000 1.873 221 A HA -0.046 4.276 4.320 0.003 0.000 0.215 221 A C 2.089 179.378 177.584 -0.493 0.000 1.186 221 A CA 1.487 52.750 52.037 -1.290 0.000 0.616 221 A CB -0.590 17.905 19.000 -0.841 0.000 0.823 221 A HN 0.468 nan 8.150 nan 0.000 0.442 222 I N -0.154 120.246 120.570 -0.283 0.000 2.315 222 I HA -0.198 3.974 4.170 0.003 0.000 0.248 222 I C 2.588 178.693 176.117 -0.020 0.000 1.117 222 I CA 1.284 62.525 61.300 -0.098 0.000 1.404 222 I CB -0.192 37.764 38.000 -0.074 0.000 1.071 222 I HN 0.217 nan 8.210 nan 0.000 0.419 223 S N 0.153 115.811 115.700 -0.069 0.000 2.368 223 S HA -0.133 4.339 4.470 0.003 0.000 0.224 223 S C 2.223 176.841 174.600 0.029 0.000 1.029 223 S CA 1.524 59.721 58.200 -0.005 0.000 0.988 223 S CB -0.125 63.062 63.200 -0.021 0.000 0.838 223 S HN 0.367 nan 8.310 nan 0.000 0.462 224 S N 0.452 116.147 115.700 -0.009 0.000 2.368 224 S HA -0.082 4.390 4.470 0.003 0.000 0.224 224 S C 1.641 176.308 174.600 0.111 0.000 1.029 224 S CA 1.090 59.329 58.200 0.064 0.000 0.988 224 S CB -0.458 62.806 63.200 0.106 0.000 0.838 224 S HN 0.598 nan 8.310 nan 0.000 0.462 225 Y N 2.429 122.710 120.300 -0.033 0.000 2.145 225 Y HA -0.075 4.477 4.550 0.004 0.000 0.286 225 Y C 2.444 178.366 175.900 0.036 0.000 1.145 225 Y CA 1.302 59.403 58.100 0.003 0.000 1.148 225 Y CB -1.020 37.431 38.460 -0.017 0.000 0.981 225 Y HN 0.229 nan 8.280 nan 0.000 0.507 226 G N -0.864 108.009 108.800 0.121 0.000 2.422 226 G HA2 -0.225 3.737 3.960 0.003 0.000 0.218 226 G HA3 -0.225 3.737 3.960 0.003 0.000 0.218 226 G C 1.699 176.614 174.900 0.026 0.000 1.146 226 G CA 1.307 46.442 45.100 0.059 0.000 0.769 226 G HN 0.372 nan 8.290 nan 0.000 0.547 227 V N 1.245 121.187 119.914 0.048 0.000 2.453 227 V HA -0.041 4.081 4.120 0.003 0.000 0.247 227 V C 3.266 179.352 176.094 -0.014 0.000 1.048 227 V CA 1.779 64.111 62.300 0.053 0.000 1.049 227 V CB -0.541 31.351 31.823 0.115 0.000 0.672 227 V HN 0.464 nan 8.190 nan 0.000 0.457 228 A N 0.094 122.890 122.820 -0.040 0.000 1.902 228 A HA -0.114 4.208 4.320 0.003 0.000 0.217 228 A C 2.414 179.922 177.584 -0.127 0.000 1.181 228 A CA 2.036 54.022 52.037 -0.085 0.000 0.623 228 A CB -0.697 18.242 19.000 -0.101 0.000 0.818 228 A HN 0.550 nan 8.150 nan 0.000 0.443 229 A N -0.955 121.773 122.820 -0.154 0.000 1.898 229 A HA -0.205 4.117 4.320 0.003 0.000 0.216 229 A C 2.212 179.845 177.584 0.082 0.000 1.181 229 A CA 1.740 53.758 52.037 -0.031 0.000 0.620 229 A CB -0.568 18.418 19.000 -0.024 0.000 0.819 229 A HN 0.645 nan 8.150 nan 0.000 0.442 230 Q N -0.381 119.424 119.800 0.009 0.000 2.050 230 Q HA -0.117 4.225 4.340 0.003 0.000 0.202 230 Q C 2.027 177.946 176.000 -0.134 0.000 0.980 230 Q CA 1.465 57.245 55.803 -0.039 0.000 0.840 230 Q CB -0.220 28.470 28.738 -0.080 0.000 0.898 230 Q HN 0.690 nan 8.270 nan 0.000 0.424 231 L N 0.112 121.243 121.223 -0.153 0.000 2.131 231 L HA -0.167 4.175 4.340 0.003 0.000 0.210 231 L C 2.519 179.326 176.870 -0.105 0.000 1.092 231 L CA 0.953 55.694 54.840 -0.165 0.000 0.759 231 L CB -0.551 41.430 42.059 -0.130 0.000 0.903 231 L HN 0.267 nan 8.230 nan 0.000 0.435 232 A N 0.007 122.788 122.820 -0.066 0.000 1.897 232 A HA -0.070 4.252 4.320 0.003 0.000 0.215 232 A C 2.540 180.159 177.584 0.059 0.000 1.181 232 A CA 1.433 53.443 52.037 -0.045 0.000 0.620 232 A CB -0.576 18.320 19.000 -0.173 0.000 0.821 232 A HN 0.366 nan 8.150 nan 0.000 0.443 233 A N -0.842 122.021 122.820 0.071 0.000 1.972 233 A HA -0.157 4.165 4.320 0.003 0.000 0.219 233 A C 2.073 179.541 177.584 -0.194 0.000 1.169 233 A CA 1.533 53.458 52.037 -0.187 0.000 0.635 233 A CB -0.416 18.031 19.000 -0.921 0.000 0.810 233 A HN 0.511 nan 8.150 nan 0.000 0.446 234 Q N -0.339 119.367 119.800 -0.156 0.000 2.124 234 Q HA -0.167 4.175 4.340 0.003 0.000 0.202 234 Q C 1.830 177.784 176.000 -0.077 0.000 0.977 234 Q CA 1.325 57.055 55.803 -0.123 0.000 0.850 234 Q CB -0.344 28.307 28.738 -0.144 0.000 0.901 234 Q HN 0.710 nan 8.270 nan 0.000 0.429 235 Q N -0.781 118.983 119.800 -0.060 0.000 2.398 235 Q HA 0.061 4.402 4.340 0.003 0.000 0.204 235 Q C 1.322 177.312 176.000 -0.017 0.000 0.932 235 Q CA 0.795 56.577 55.803 -0.036 0.000 0.916 235 Q CB 0.401 29.118 28.738 -0.035 0.000 1.024 235 Q HN 0.304 nan 8.270 nan 0.000 0.504 236 T N 0.396 114.949 114.554 -0.001 0.000 3.023 236 T HA 0.219 4.571 4.350 0.003 0.000 0.249 236 T C 1.738 176.438 174.700 0.000 0.000 1.050 236 T CA 0.525 62.647 62.100 0.037 0.000 1.088 236 T CB 0.207 69.180 68.868 0.174 0.000 0.946 236 T HN 0.288 nan 8.240 nan 0.000 0.480 237 A N 3.074 125.859 122.820 -0.058 0.000 1.906 237 A HA -0.306 4.016 4.320 0.003 0.000 0.236 237 A C 1.830 179.391 177.584 -0.037 0.000 1.793 237 A CA 2.534 54.526 52.037 -0.076 0.000 0.813 237 A CB -1.089 17.871 19.000 -0.066 0.000 0.841 237 A HN 0.638 nan 8.150 nan 0.000 0.491 238 D N -1.006 119.381 120.400 -0.021 0.000 2.319 238 D HA 0.040 4.682 4.640 0.003 0.000 0.230 238 D C 1.361 177.658 176.300 -0.005 0.000 1.094 238 D CA 0.615 54.608 54.000 -0.012 0.000 0.856 238 D CB -0.075 40.720 40.800 -0.008 0.000 0.915 238 D HN 0.632 nan 8.370 nan 0.000 0.517 239 K N -0.121 120.278 120.400 -0.001 0.000 2.128 239 K HA 0.303 4.625 4.320 0.003 0.000 0.202 239 K C 1.084 177.690 176.600 0.011 0.000 1.050 239 K CA 0.813 57.104 56.287 0.007 0.000 0.966 239 K CB 0.484 32.992 32.500 0.013 0.000 0.759 239 K HN 0.258 nan 8.250 nan 0.000 0.454 240 G N 0.069 108.878 108.800 0.015 0.000 2.347 240 G HA2 -0.093 3.869 3.960 0.003 0.000 0.477 240 G HA3 -0.093 3.869 3.960 0.003 0.000 0.477 240 G C -2.624 172.305 174.900 0.048 0.000 1.349 240 G CA -0.716 44.394 45.100 0.017 0.000 1.000 240 G HN -0.180 nan 8.290 nan 0.000 0.605 241 P HA -0.020 nan 4.420 nan 0.000 0.220 241 P C 1.831 179.197 177.300 0.110 0.000 1.148 241 P CA 1.910 65.062 63.100 0.086 0.000 0.803 241 P CB -0.110 31.610 31.700 0.035 0.000 0.782 242 G N 0.438 109.274 108.800 0.060 0.000 2.414 242 G HA2 -0.199 3.763 3.960 0.003 0.000 0.215 242 G HA3 -0.199 3.763 3.960 0.003 0.000 0.215 242 G C 1.779 176.710 174.900 0.051 0.000 1.188 242 G CA 0.808 45.934 45.100 0.042 0.000 0.783 242 G HN 0.226 nan 8.290 nan 0.000 0.537 243 S N 0.233 115.969 115.700 0.059 0.000 2.399 243 S HA -0.065 4.407 4.470 0.003 0.000 0.231 243 S C 1.854 176.493 174.600 0.065 0.000 1.022 243 S CA 0.922 59.151 58.200 0.048 0.000 0.983 243 S CB -0.314 62.911 63.200 0.041 0.000 0.803 243 S HN 0.397 nan 8.310 nan 0.000 0.480 244 F N 2.516 122.446 119.950 -0.034 0.000 2.146 244 F HA -0.119 4.410 4.527 0.003 0.000 0.298 244 F C 2.501 178.295 175.800 -0.010 0.000 1.096 244 F CA 1.758 59.732 58.000 -0.043 0.000 1.275 244 F CB -0.664 38.302 39.000 -0.058 0.000 1.008 244 F HN 0.175 nan 8.300 nan 0.000 0.480 245 Q N 0.277 120.045 119.800 -0.053 0.000 2.077 245 Q HA -0.222 4.120 4.340 0.003 0.000 0.206 245 Q C 2.138 178.089 176.000 -0.082 0.000 0.989 245 Q CA 2.274 58.018 55.803 -0.098 0.000 0.853 245 Q CB -0.218 28.503 28.738 -0.030 0.000 0.907 245 Q HN 0.424 nan 8.270 nan 0.000 0.418 246 I N 0.876 121.415 120.570 -0.053 0.000 2.252 246 I HA -0.190 3.982 4.170 0.003 0.000 0.245 246 I C 2.276 178.339 176.117 -0.090 0.000 1.102 246 I CA 1.343 62.621 61.300 -0.036 0.000 1.385 246 I CB -1.222 36.770 38.000 -0.014 0.000 1.064 246 I HN 0.322 nan 8.210 nan 0.000 0.414 247 E N 1.250 121.363 120.200 -0.145 0.000 2.208 247 E HA -0.193 4.159 4.350 0.003 0.000 0.193 247 E C 2.027 178.479 176.600 -0.248 0.000 0.988 247 E CA 0.639 56.942 56.400 -0.161 0.000 0.828 247 E CB -0.267 29.359 29.700 -0.125 0.000 0.763 247 E HN 0.301 nan 8.360 nan 0.000 0.478 248 L N 0.125 121.095 121.223 -0.421 0.000 2.017 248 L HA -0.099 4.243 4.340 0.003 0.000 0.208 248 L C 1.977 178.724 176.870 -0.205 0.000 1.073 248 L CA 1.688 56.271 54.840 -0.428 0.000 0.745 248 L CB -0.566 41.150 42.059 -0.573 0.000 0.894 248 L HN 0.252 nan 8.230 nan 0.000 0.432 249 L N -0.297 120.849 121.223 -0.128 0.000 2.017 249 L HA -0.232 4.110 4.340 0.003 0.000 0.208 249 L C 2.421 179.246 176.870 -0.074 0.000 1.073 249 L CA 1.338 56.128 54.840 -0.084 0.000 0.745 249 L CB -0.950 41.084 42.059 -0.041 0.000 0.894 249 L HN 0.376 nan 8.230 nan 0.000 0.432 250 N N 0.112 118.767 118.700 -0.075 0.000 2.069 250 N HA -0.177 4.565 4.740 0.003 0.000 0.191 250 N C 1.789 177.265 175.510 -0.058 0.000 1.031 250 N CA 1.202 54.218 53.050 -0.058 0.000 0.852 250 N CB -0.231 38.222 38.487 -0.056 0.000 1.018 250 N HN 0.199 nan 8.380 nan 0.000 0.423 251 K N 0.986 121.337 120.400 -0.081 0.000 2.148 251 K HA 0.042 4.364 4.320 0.003 0.000 0.204 251 K C 2.105 178.678 176.600 -0.047 0.000 1.050 251 K CA 0.270 56.516 56.287 -0.068 0.000 0.942 251 K CB -0.479 31.963 32.500 -0.097 0.000 0.724 251 K HN 0.269 nan 8.250 nan 0.000 0.446 252 L N 1.344 122.536 121.223 -0.052 0.000 2.265 252 L HA -0.169 4.173 4.340 0.003 0.000 0.215 252 L C 2.298 179.169 176.870 0.002 0.000 1.117 252 L CA 1.411 56.245 54.840 -0.011 0.000 0.782 252 L CB -0.350 41.705 42.059 -0.007 0.000 0.914 252 L HN 0.208 nan 8.230 nan 0.000 0.441 253 S N -2.675 113.017 115.700 -0.014 0.000 2.492 253 S HA -0.055 4.417 4.470 0.003 0.000 0.218 253 S C 1.738 176.335 174.600 -0.006 0.000 1.016 253 S CA 0.540 58.734 58.200 -0.009 0.000 0.916 253 S CB -0.108 63.082 63.200 -0.016 0.000 0.791 253 S HN 0.466 nan 8.310 nan 0.000 0.513 254 T N -0.924 113.625 114.554 -0.008 0.000 3.001 254 T HA 0.319 4.671 4.350 0.003 0.000 0.251 254 T C 0.513 175.218 174.700 0.007 0.000 1.040 254 T CA 0.061 62.159 62.100 -0.003 0.000 0.985 254 T CB -0.357 68.506 68.868 -0.009 0.000 1.011 254 T HN 0.215 nan 8.240 nan 0.000 0.509 255 V N 4.460 124.381 119.914 0.011 0.000 2.599 255 V HA 0.397 4.519 4.120 0.003 0.000 0.300 255 V C 0.681 176.799 176.094 0.039 0.000 1.034 255 V CA 0.487 62.804 62.300 0.028 0.000 1.115 255 V CB 0.509 32.353 31.823 0.035 0.000 0.934 255 V HN 0.801 nan 8.190 nan 0.000 0.485 256 T N 2.072 116.654 114.554 0.046 0.000 2.910 256 T HA 0.376 4.728 4.350 0.003 0.000 0.279 256 T C 0.939 175.671 174.700 0.053 0.000 0.989 256 T CA 0.192 62.318 62.100 0.043 0.000 0.968 256 T CB 1.284 70.174 68.868 0.038 0.000 1.135 256 T HN 0.756 nan 8.240 nan 0.000 0.562 257 E N -0.071 120.153 120.200 0.041 0.000 2.106 257 E HA -0.191 4.161 4.350 0.003 0.000 0.192 257 E C 2.001 178.626 176.600 0.041 0.000 0.984 257 E CA 1.037 57.461 56.400 0.039 0.000 0.806 257 E CB -0.118 29.595 29.700 0.022 0.000 0.750 257 E HN 0.668 nan 8.360 nan 0.000 0.458 258 Q N 0.921 120.744 119.800 0.038 0.000 2.084 258 Q HA -0.163 4.179 4.340 0.003 0.000 0.202 258 Q C 1.821 177.859 176.000 0.064 0.000 0.978 258 Q CA 1.695 57.520 55.803 0.037 0.000 0.844 258 Q CB -0.081 28.677 28.738 0.034 0.000 0.898 258 Q HN 0.326 nan 8.270 nan 0.000 0.426 259 D N -0.294 120.165 120.400 0.099 0.000 2.104 259 D HA -0.138 4.504 4.640 0.003 0.000 0.194 259 D C 1.916 178.328 176.300 0.187 0.000 0.994 259 D CA 1.326 55.431 54.000 0.175 0.000 0.830 259 D CB -0.143 40.745 40.800 0.148 0.000 0.959 259 D HN 0.095 nan 8.370 nan 0.000 0.452 260 V N 1.110 121.099 119.914 0.124 0.000 2.407 260 V HA -0.246 3.876 4.120 0.003 0.000 0.248 260 V C 2.477 178.616 176.094 0.074 0.000 1.055 260 V CA 1.556 63.922 62.300 0.110 0.000 1.049 260 V CB -0.544 31.331 31.823 0.087 0.000 0.662 260 V HN 0.201 nan 8.190 nan 0.000 0.455 261 Q N -0.310 119.514 119.800 0.039 0.000 2.170 261 Q HA -0.225 4.117 4.340 0.003 0.000 0.203 261 Q C 2.184 178.154 176.000 -0.050 0.000 0.976 261 Q CA 1.742 57.543 55.803 -0.004 0.000 0.858 261 Q CB -0.116 28.615 28.738 -0.013 0.000 0.907 261 Q HN 0.720 nan 8.270 nan 0.000 0.433 262 E N -1.065 119.092 120.200 -0.072 0.000 2.190 262 E HA -0.094 4.258 4.350 0.003 0.000 0.191 262 E C 0.820 177.141 176.600 -0.465 0.000 0.978 262 E CA 0.575 56.806 56.400 -0.281 0.000 0.839 262 E CB 0.187 29.693 29.700 -0.323 0.000 0.787 262 E HN 0.420 nan 8.360 nan 0.000 0.473 263 W N 0.406 121.717 121.300 0.019 0.000 3.008 263 W HA 0.401 5.063 4.660 0.003 0.000 0.355 263 W C 0.114 176.653 176.519 0.033 0.000 1.095 263 W CA -0.469 56.892 57.345 0.026 0.000 1.738 263 W CB 0.891 30.368 29.460 0.028 0.000 1.091 263 W HN -0.146 nan 8.180 nan 0.000 0.574 264 A N 0.663 123.589 122.820 0.177 0.000 2.290 264 A HA 0.686 5.008 4.320 0.003 0.000 0.310 264 A C -0.117 177.526 177.584 0.098 0.000 1.202 264 A CA -0.001 52.118 52.037 0.136 0.000 0.837 264 A CB 0.395 19.450 19.000 0.092 0.000 1.139 264 A HN -0.037 nan 8.150 nan 0.000 0.509 265 T N 3.425 118.056 114.554 0.129 0.000 2.788 265 T HA 0.539 4.891 4.350 0.003 0.000 0.296 265 T C -0.394 174.404 174.700 0.163 0.000 1.009 265 T CA 0.172 62.350 62.100 0.130 0.000 0.949 265 T CB 0.011 68.976 68.868 0.160 0.000 0.946 265 T HN 0.446 nan 8.240 nan 0.000 0.453 266 I N 3.201 123.845 120.570 0.124 0.000 2.418 266 I HA 0.407 4.578 4.170 0.003 0.000 0.287 266 I C -0.128 176.097 176.117 0.180 0.000 1.008 266 I CA -0.720 60.667 61.300 0.146 0.000 1.104 266 I CB 1.906 39.953 38.000 0.079 0.000 1.264 266 I HN 0.516 nan 8.210 nan 0.000 0.438 267 E N 5.122 125.462 120.200 0.235 0.000 2.241 267 E HA 0.413 4.765 4.350 0.003 0.000 0.263 267 E C -0.901 175.765 176.600 0.111 0.000 0.882 267 E CA -1.071 55.428 56.400 0.166 0.000 0.769 267 E CB 2.541 32.327 29.700 0.143 0.000 1.185 267 E HN 0.289 nan 8.360 nan 0.000 0.415 268 R N 2.299 122.765 120.500 -0.057 0.000 2.389 268 R HA 0.242 4.584 4.340 0.003 0.000 0.295 268 R C -0.789 175.370 176.300 -0.236 0.000 1.075 268 R CA -0.127 55.696 56.100 -0.462 0.000 1.005 268 R CB 0.481 30.488 30.300 -0.488 0.000 0.987 268 R HN 0.325 nan 8.270 nan 0.000 0.452 269 V N 0.000 119.771 119.914 -0.238 0.000 2.409 269 V HA 0.000 4.122 4.120 0.003 0.000 0.244 269 V CA 0.000 62.238 62.300 -0.103 0.000 1.235 269 V CB 0.000 31.791 31.823 -0.053 0.000 1.184 269 V HN 0.000 nan 8.190 nan 0.000 0.556