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 3dxq_1_A DATA FIRST_RESID 3 DATA SEQUENCE TDEARAKLAA IPXLAGYTGP LERLGGLTNL VFRAGDLCLR IPGKXXXXYI DATA SEQUENCE NRANEAVAAR EAAKAGVSPE VLHVDPATGV XVTRYIAGAQ TXSPEKFKTR DATA SEQUENCE PGSPARAGEA FRKLHGSGAV FPFRFELFAX IDDYLKVLSX XNVTLPAGYH DATA SEQUENCE DVVREAGGVR SALAAHPLPL AACHCDPLCE NFLDTGERXW IVDWEYSGXN DATA SEQUENCE DPLWDLGDLS VEGKFNANQD EELXRAYFGG EARPAERGRV VIYKAXCDLL DATA SEQUENCE WTLWGLIQLA NDNPVDDFRA YADGRFARCK ALXETPEFSR HLAAVRXG 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.572 174.700 -0.213 0.000 1.109 3 T CA 0.000 61.977 62.100 -0.206 0.000 1.349 3 T CB 0.000 68.820 68.868 -0.079 0.000 0.612 4 D N 2.256 122.592 120.400 -0.106 0.000 2.117 4 D HA 0.037 4.677 4.640 -0.000 0.000 0.198 4 D C 2.356 178.602 176.300 -0.090 0.000 0.982 4 D CA 1.826 55.776 54.000 -0.083 0.000 0.828 4 D CB -0.290 40.484 40.800 -0.043 0.000 0.967 4 D HN 0.700 nan 8.370 nan 0.000 0.464 5 E N 1.251 121.404 120.200 -0.078 0.000 2.070 5 E HA -0.171 4.179 4.350 -0.000 0.000 0.197 5 E C 2.128 178.668 176.600 -0.102 0.000 1.004 5 E CA 1.934 58.299 56.400 -0.058 0.000 0.805 5 E CB -0.963 28.727 29.700 -0.016 0.000 0.744 5 E HN 0.345 nan 8.360 nan 0.000 0.451 6 A N 0.300 122.984 122.820 -0.225 0.000 1.873 6 A HA -0.089 4.231 4.320 -0.000 0.000 0.215 6 A C 2.357 179.810 177.584 -0.219 0.000 1.186 6 A CA 1.856 53.692 52.037 -0.335 0.000 0.616 6 A CB -0.358 18.056 19.000 -0.978 0.000 0.823 6 A HN 0.413 nan 8.150 nan 0.000 0.442 7 R N -0.492 119.888 120.500 -0.199 0.000 2.237 7 R HA -0.018 4.322 4.340 -0.000 0.000 0.219 7 R C 2.134 178.401 176.300 -0.054 0.000 1.080 7 R CA 0.956 56.997 56.100 -0.098 0.000 0.995 7 R CB -0.295 29.959 30.300 -0.077 0.000 0.875 7 R HN 0.502 nan 8.270 nan 0.000 0.462 8 A N 1.031 123.816 122.820 -0.058 0.000 1.855 8 A HA -0.161 4.159 4.320 -0.000 0.000 0.215 8 A C 1.897 179.469 177.584 -0.019 0.000 1.191 8 A CA 1.392 53.410 52.037 -0.031 0.000 0.613 8 A CB -0.255 18.728 19.000 -0.028 0.000 0.829 8 A HN 0.142 nan 8.150 nan 0.000 0.442 9 K N -0.427 119.958 120.400 -0.024 0.000 2.211 9 K HA -0.083 4.237 4.320 -0.000 0.000 0.204 9 K C 1.556 178.161 176.600 0.008 0.000 1.047 9 K CA 0.794 57.078 56.287 -0.005 0.000 0.935 9 K CB -0.545 31.954 32.500 -0.003 0.000 0.728 9 K HN 0.341 nan 8.250 nan 0.000 0.452 10 L N 0.404 121.628 121.223 0.001 0.000 2.043 10 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 10 L C 2.155 179.040 176.870 0.026 0.000 1.075 10 L CA 2.069 56.920 54.840 0.018 0.000 0.752 10 L CB -1.315 40.760 42.059 0.028 0.000 0.891 10 L HN 0.209 nan 8.230 nan 0.000 0.432 11 A N -0.460 122.370 122.820 0.018 0.000 1.881 11 A HA -0.330 3.990 4.320 -0.000 0.000 0.219 11 A C 2.514 180.112 177.584 0.025 0.000 1.215 11 A CA 2.886 54.934 52.037 0.017 0.000 0.648 11 A CB -1.270 17.736 19.000 0.011 0.000 0.832 11 A HN 0.457 nan 8.150 nan 0.000 0.455 12 A N -0.185 122.654 122.820 0.032 0.000 1.852 12 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 12 A C 1.049 178.674 177.584 0.069 0.000 1.215 12 A CA 1.589 53.655 52.037 0.050 0.000 0.641 12 A CB -1.070 17.963 19.000 0.055 0.000 0.838 12 A HN 0.585 nan 8.150 nan 0.000 0.450 13 I N 1.922 122.546 120.570 0.090 0.000 2.578 13 I HA 0.139 4.309 4.170 -0.000 0.000 0.286 13 I C -2.032 174.090 176.117 0.008 0.000 1.126 13 I CA -1.475 59.883 61.300 0.098 0.000 1.380 13 I CB 0.112 38.201 38.000 0.147 0.000 1.408 13 I HN 0.127 nan 8.210 nan 0.000 0.532 17 A N 0.864 123.705 122.820 0.035 0.000 2.609 17 A HA 0.326 4.646 4.320 -0.000 0.000 0.232 17 A C 1.527 179.148 177.584 0.061 0.000 1.041 17 A CA 1.404 53.466 52.037 0.042 0.000 0.753 17 A CB -0.405 18.607 19.000 0.021 0.000 0.966 17 A HN 1.063 nan 8.150 nan 0.000 0.510 18 G N 0.241 109.076 108.800 0.058 0.000 2.198 18 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.260 18 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.260 18 G C -0.039 174.906 174.900 0.075 0.000 1.025 18 G CA 0.786 45.914 45.100 0.046 0.000 0.769 18 G HN 1.879 nan 8.290 nan 0.000 0.507 19 Y N 1.538 121.827 120.300 -0.018 0.000 2.452 19 Y HA 0.470 5.020 4.550 -0.000 0.000 0.348 19 Y C 1.528 177.414 175.900 -0.024 0.000 0.985 19 Y CA 0.222 58.310 58.100 -0.019 0.000 1.214 19 Y CB 1.032 39.481 38.460 -0.018 0.000 1.136 19 Y HN 0.294 nan 8.280 nan 0.000 0.523 20 T N 1.340 115.607 114.554 -0.477 0.000 3.069 20 T HA 0.351 4.701 4.350 -0.000 0.000 0.252 20 T C 0.915 175.299 174.700 -0.527 0.000 1.053 20 T CA 0.143 62.018 62.100 -0.376 0.000 0.964 20 T CB -0.247 68.499 68.868 -0.204 0.000 1.005 20 T HN 0.714 nan 8.240 nan 0.000 0.532 21 G N 2.589 110.751 108.800 -1.063 0.000 2.588 21 G HA2 0.535 4.495 3.960 -0.000 0.000 0.278 21 G HA3 0.535 4.495 3.960 -0.000 0.000 0.278 21 G C -2.551 172.127 174.900 -0.371 0.000 1.307 21 G CA -1.399 43.263 45.100 -0.731 0.000 1.016 21 G HN 0.245 nan 8.290 nan 0.000 0.503 22 P HA 0.267 nan 4.420 nan 0.000 0.275 22 P C -0.732 176.694 177.300 0.210 0.000 1.228 22 P CA -0.108 63.032 63.100 0.066 0.000 0.786 22 P CB 1.068 32.794 31.700 0.044 0.000 0.927 23 L N 2.137 123.455 121.223 0.158 0.000 2.316 23 L HA 0.350 4.689 4.340 -0.000 0.000 0.280 23 L C 0.666 177.646 176.870 0.183 0.000 1.006 23 L CA -0.454 54.489 54.840 0.171 0.000 0.836 23 L CB 1.286 43.401 42.059 0.094 0.000 1.221 23 L HN 0.393 nan 8.230 nan 0.000 0.418 24 E N 3.941 124.233 120.200 0.152 0.000 2.156 24 E HA 0.254 4.604 4.350 -0.000 0.000 0.279 24 E C -0.475 176.193 176.600 0.113 0.000 0.965 24 E CA -0.988 55.477 56.400 0.108 0.000 0.789 24 E CB 1.254 30.956 29.700 0.003 0.000 1.098 24 E HN 0.350 nan 8.360 nan 0.000 0.397 25 R N 4.683 125.228 120.500 0.075 0.000 2.316 25 R HA 0.234 4.574 4.340 -0.000 0.000 0.314 25 R C -1.056 175.136 176.300 -0.179 0.000 1.069 25 R CA 0.015 55.976 56.100 -0.231 0.000 0.959 25 R CB 0.106 30.309 30.300 -0.161 0.000 0.987 25 R HN 0.467 nan 8.270 nan 0.000 0.446 26 L N 3.621 124.707 121.223 -0.228 0.000 2.334 26 L HA 0.533 4.873 4.340 -0.000 0.000 0.275 26 L C 1.036 177.830 176.870 -0.125 0.000 1.036 26 L CA -1.067 53.703 54.840 -0.117 0.000 0.807 26 L CB 1.680 43.702 42.059 -0.063 0.000 1.231 26 L HN 0.821 nan 8.230 nan 0.000 0.438 27 G N 0.783 109.544 108.800 -0.065 0.000 2.351 27 G HA2 0.330 4.290 3.960 -0.000 0.000 0.231 27 G HA3 0.330 4.290 3.960 -0.000 0.000 0.231 27 G C 0.305 175.172 174.900 -0.055 0.000 1.163 27 G CA 0.526 45.596 45.100 -0.050 0.000 0.861 27 G HN 1.102 nan 8.290 nan 0.000 0.500 28 G N -1.487 107.287 108.800 -0.043 0.000 2.677 28 G HA2 0.450 4.410 3.960 -0.000 0.000 0.321 28 G HA3 0.450 4.410 3.960 -0.000 0.000 0.321 28 G C 0.341 175.232 174.900 -0.016 0.000 1.449 28 G CA -0.095 44.989 45.100 -0.026 0.000 1.064 28 G HN 1.786 nan 8.290 nan 0.000 0.627 29 L N 1.920 123.152 121.223 0.016 0.000 2.022 29 L HA 0.344 4.684 4.340 -0.000 0.000 0.204 29 L C 3.171 180.081 176.870 0.066 0.000 1.076 29 L CA 3.071 57.935 54.840 0.040 0.000 0.749 29 L CB -1.690 40.402 42.059 0.054 0.000 0.903 29 L HN 1.725 nan 8.230 nan 0.000 0.439 30 T N -3.065 111.546 114.554 0.095 0.000 3.007 30 T HA -0.012 4.338 4.350 -0.000 0.000 0.270 30 T C 0.615 175.353 174.700 0.063 0.000 1.107 30 T CA 0.889 63.061 62.100 0.119 0.000 1.118 30 T CB -0.573 68.409 68.868 0.190 0.000 0.889 30 T HN 0.532 nan 8.240 nan 0.000 0.506 31 N N 1.243 119.965 118.700 0.038 0.000 2.399 31 N HA 0.434 5.174 4.740 -0.000 0.000 0.284 31 N C -1.239 174.258 175.510 -0.022 0.000 1.025 31 N CA -0.523 52.535 53.050 0.013 0.000 0.885 31 N CB 1.889 40.382 38.487 0.010 0.000 1.339 31 N HN 0.304 nan 8.380 nan 0.000 0.487 32 L N 1.871 123.089 121.223 -0.009 0.000 2.313 32 L HA 0.448 4.788 4.340 -0.000 0.000 0.282 32 L C -0.219 176.556 176.870 -0.159 0.000 1.092 32 L CA -0.555 54.233 54.840 -0.087 0.000 0.831 32 L CB 0.602 42.732 42.059 0.119 0.000 1.159 32 L HN 0.066 nan 8.230 nan 0.000 0.442 33 V N 4.124 123.781 119.914 -0.428 0.000 2.482 33 V HA 0.440 4.560 4.120 -0.000 0.000 0.295 33 V C -0.576 175.204 176.094 -0.523 0.000 1.026 33 V CA -0.454 61.672 62.300 -0.290 0.000 0.856 33 V CB 1.426 33.163 31.823 -0.143 0.000 1.001 33 V HN 0.384 nan 8.190 nan 0.000 0.424 34 F N 2.753 122.693 119.950 -0.016 0.000 2.495 34 F HA 0.609 5.135 4.527 -0.000 0.000 0.327 34 F C 0.437 176.189 175.800 -0.080 0.000 1.103 34 F CA -0.709 57.269 58.000 -0.037 0.000 0.949 34 F CB 1.792 40.777 39.000 -0.026 0.000 1.142 34 F HN 0.328 nan 8.300 nan 0.000 0.457 35 R N 2.300 122.819 120.500 0.033 0.000 2.234 35 R HA 0.713 5.053 4.340 -0.000 0.000 0.324 35 R C -1.100 175.120 176.300 -0.133 0.000 1.054 35 R CA -0.327 55.695 56.100 -0.130 0.000 0.912 35 R CB 0.626 30.721 30.300 -0.342 0.000 1.030 35 R HN 0.800 nan 8.270 nan 0.000 0.455 36 A N 4.153 126.817 122.820 -0.260 0.000 2.360 36 A HA 0.564 4.884 4.320 -0.000 0.000 0.309 36 A C 0.605 177.762 177.584 -0.713 0.000 1.311 36 A CA 0.115 51.769 52.037 -0.638 0.000 0.805 36 A CB 0.889 19.460 19.000 -0.716 0.000 1.144 36 A HN 1.059 nan 8.150 nan 0.000 0.486 37 G N 2.058 110.604 108.800 -0.423 0.000 2.595 37 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.297 37 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.297 37 G C 0.279 175.125 174.900 -0.090 0.000 1.181 37 G CA 0.673 45.717 45.100 -0.093 0.000 0.963 37 G HN 0.634 nan 8.290 nan 0.000 0.541 38 D N 1.077 121.444 120.400 -0.056 0.000 2.440 38 D HA 0.352 4.992 4.640 -0.000 0.000 0.216 38 D C 0.806 177.129 176.300 0.039 0.000 1.150 38 D CA 0.245 54.264 54.000 0.031 0.000 0.832 38 D CB 0.677 41.510 40.800 0.055 0.000 0.992 38 D HN 0.364 nan 8.370 nan 0.000 0.502 39 L N 0.192 121.383 121.223 -0.052 0.000 2.319 39 L HA 0.526 4.865 4.340 -0.000 0.000 0.267 39 L C -0.407 176.438 176.870 -0.041 0.000 1.011 39 L CA -0.821 54.000 54.840 -0.031 0.000 0.818 39 L CB 2.535 44.555 42.059 -0.065 0.000 1.316 39 L HN -0.154 nan 8.230 nan 0.000 0.432 40 C N 2.139 121.445 119.300 0.010 0.000 2.379 40 C HA 0.570 5.030 4.460 -0.000 0.000 0.323 40 C C -0.187 174.822 174.990 0.032 0.000 1.262 40 C CA -0.608 58.423 59.018 0.023 0.000 1.581 40 C CB 1.255 29.034 27.740 0.066 0.000 2.221 40 C HN 0.479 nan 8.230 nan 0.000 0.497 41 L N 4.810 126.067 121.223 0.058 0.000 2.282 41 L HA 0.569 4.909 4.340 -0.000 0.000 0.288 41 L C -0.142 176.799 176.870 0.118 0.000 1.033 41 L CA 0.136 55.029 54.840 0.088 0.000 0.807 41 L CB 0.256 42.378 42.059 0.106 0.000 1.209 41 L HN 0.642 nan 8.230 nan 0.000 0.423 42 R N 6.849 127.397 120.500 0.080 0.000 2.343 42 R HA 0.593 4.933 4.340 -0.000 0.000 0.320 42 R C -1.087 175.253 176.300 0.068 0.000 0.956 42 R CA -0.755 55.384 56.100 0.065 0.000 0.836 42 R CB 1.513 31.837 30.300 0.039 0.000 1.151 42 R HN 0.501 nan 8.270 nan 0.000 0.450 43 I N 4.233 124.858 120.570 0.092 0.000 2.377 43 I HA 0.335 4.505 4.170 -0.000 0.000 0.293 43 I C -2.227 173.919 176.117 0.048 0.000 0.987 43 I CA -2.807 58.542 61.300 0.082 0.000 1.185 43 I CB 1.906 39.989 38.000 0.138 0.000 1.341 43 I HN 0.222 nan 8.210 nan 0.000 0.455 44 P HA 0.158 nan 4.420 nan 0.000 0.276 44 P C 0.074 177.380 177.300 0.010 0.000 1.230 44 P CA -0.152 62.947 63.100 -0.002 0.000 0.776 44 P CB 0.680 32.363 31.700 -0.028 0.000 0.888 45 G N 1.583 110.387 108.800 0.008 0.000 2.353 45 G HA2 0.500 4.460 3.960 -0.000 0.000 0.284 45 G HA3 0.500 4.460 3.960 -0.000 0.000 0.284 45 G C 0.311 175.226 174.900 0.024 0.000 1.172 45 G CA -0.336 44.786 45.100 0.037 0.000 0.854 45 G HN 0.628 nan 8.290 nan 0.000 0.485 52 I N 1.859 122.145 120.570 -0.475 0.000 3.110 52 I HA 0.675 4.844 4.170 -0.000 0.000 0.314 52 I C -0.124 175.868 176.117 -0.208 0.000 1.020 52 I CA -0.319 60.778 61.300 -0.338 0.000 1.169 52 I CB 0.924 38.656 38.000 -0.448 0.000 1.437 52 I HN 0.423 nan 8.210 nan 0.000 0.595 53 N N 1.034 119.624 118.700 -0.183 0.000 2.577 53 N HA 0.299 5.039 4.740 -0.000 0.000 0.275 53 N C 0.444 175.914 175.510 -0.067 0.000 1.091 53 N CA -0.540 52.455 53.050 -0.093 0.000 0.843 53 N CB 1.356 39.814 38.487 -0.048 0.000 1.295 53 N HN 0.586 nan 8.380 nan 0.000 0.530 54 R N 1.949 122.413 120.500 -0.060 0.000 2.153 54 R HA 0.091 4.431 4.340 -0.000 0.000 0.218 54 R C 1.637 177.922 176.300 -0.025 0.000 1.072 54 R CA 0.880 56.950 56.100 -0.050 0.000 0.990 54 R CB -0.805 29.463 30.300 -0.053 0.000 0.889 54 R HN 0.594 nan 8.270 nan 0.000 0.452 55 A N 1.708 124.529 122.820 0.002 0.000 1.902 55 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 55 A C 2.098 179.683 177.584 0.002 0.000 1.181 55 A CA 1.849 53.894 52.037 0.013 0.000 0.623 55 A CB -0.618 18.413 19.000 0.050 0.000 0.818 55 A HN 0.354 nan 8.150 nan 0.000 0.443 56 N N -0.116 118.615 118.700 0.052 0.000 2.058 56 N HA -0.211 4.529 4.740 -0.000 0.000 0.191 56 N C 1.773 177.238 175.510 -0.075 0.000 1.037 56 N CA 1.998 55.052 53.050 0.006 0.000 0.848 56 N CB -0.377 38.214 38.487 0.172 0.000 1.021 56 N HN 0.611 nan 8.380 nan 0.000 0.422 57 E N -0.480 119.689 120.200 -0.051 0.000 2.070 57 E HA -0.248 4.101 4.350 -0.000 0.000 0.197 57 E C 1.769 178.336 176.600 -0.055 0.000 1.004 57 E CA 1.323 57.697 56.400 -0.044 0.000 0.805 57 E CB -0.289 29.395 29.700 -0.026 0.000 0.744 57 E HN 0.495 nan 8.360 nan 0.000 0.451 58 A N 0.379 123.166 122.820 -0.054 0.000 1.883 58 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 58 A C 2.426 179.962 177.584 -0.080 0.000 1.186 58 A CA 1.743 53.747 52.037 -0.056 0.000 0.624 58 A CB -0.764 18.207 19.000 -0.048 0.000 0.822 58 A HN 0.233 nan 8.150 nan 0.000 0.444 59 V N -0.192 119.666 119.914 -0.094 0.000 2.358 59 V HA -0.214 3.905 4.120 -0.000 0.000 0.246 59 V C 3.050 179.072 176.094 -0.121 0.000 1.047 59 V CA 1.888 64.130 62.300 -0.097 0.000 1.035 59 V CB -1.328 30.427 31.823 -0.113 0.000 0.658 59 V HN 0.630 nan 8.190 nan 0.000 0.452 60 A N 0.220 122.908 122.820 -0.220 0.000 1.858 60 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 60 A C 2.441 179.766 177.584 -0.433 0.000 1.190 60 A CA 2.278 54.050 52.037 -0.442 0.000 0.617 60 A CB -0.922 17.692 19.000 -0.644 0.000 0.827 60 A HN 0.571 nan 8.150 nan 0.000 0.443 61 A N -0.492 122.114 122.820 -0.357 0.000 1.902 61 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 61 A C 2.257 179.652 177.584 -0.316 0.000 1.181 61 A CA 1.490 53.243 52.037 -0.474 0.000 0.623 61 A CB -0.479 18.442 19.000 -0.131 0.000 0.818 61 A HN 0.537 nan 8.150 nan 0.000 0.443 62 R N -0.550 119.848 120.500 -0.169 0.000 2.081 62 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 62 R C 2.020 178.266 176.300 -0.091 0.000 1.131 62 R CA 1.325 57.365 56.100 -0.100 0.000 0.960 62 R CB -0.272 29.993 30.300 -0.058 0.000 0.856 62 R HN 0.539 nan 8.270 nan 0.000 0.436 63 E N 0.587 120.743 120.200 -0.073 0.000 2.072 63 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 63 E C 2.018 178.574 176.600 -0.073 0.000 0.985 63 E CA 1.192 57.584 56.400 -0.014 0.000 0.801 63 E CB -0.170 29.609 29.700 0.131 0.000 0.750 63 E HN 0.294 nan 8.360 nan 0.000 0.452 64 A N 1.617 124.300 122.820 -0.229 0.000 1.908 64 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 64 A C 2.428 179.903 177.584 -0.182 0.000 1.181 64 A CA 2.098 53.889 52.037 -0.410 0.000 0.627 64 A CB -0.562 17.593 19.000 -1.409 0.000 0.818 64 A HN 0.270 nan 8.150 nan 0.000 0.445 65 A N -0.381 122.349 122.820 -0.149 0.000 1.902 65 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 65 A C 2.128 179.727 177.584 0.025 0.000 1.181 65 A CA 1.804 53.836 52.037 -0.008 0.000 0.623 65 A CB -0.448 18.539 19.000 -0.020 0.000 0.818 65 A HN 0.513 nan 8.150 nan 0.000 0.443 66 K N -0.512 119.882 120.400 -0.011 0.000 2.103 66 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 66 K C 1.947 178.550 176.600 0.006 0.000 1.048 66 K CA 1.131 57.419 56.287 0.000 0.000 0.930 66 K CB -0.272 32.219 32.500 -0.014 0.000 0.716 66 K HN 0.447 nan 8.250 nan 0.000 0.444 67 A N 0.222 123.038 122.820 -0.006 0.000 2.235 67 A HA 0.118 4.438 4.320 -0.000 0.000 0.208 67 A C 1.258 178.853 177.584 0.019 0.000 1.172 67 A CA 0.928 52.965 52.037 -0.001 0.000 0.786 67 A CB -0.400 18.593 19.000 -0.012 0.000 0.804 67 A HN 0.448 nan 8.150 nan 0.000 0.479 68 G N -2.096 106.737 108.800 0.056 0.000 2.160 68 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.251 68 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.251 68 G C 0.693 175.616 174.900 0.039 0.000 1.008 68 G CA 0.511 45.657 45.100 0.077 0.000 0.724 68 G HN 0.697 nan 8.290 nan 0.000 0.514 69 V N -0.408 119.587 119.914 0.135 0.000 3.048 69 V HA 0.339 4.459 4.120 -0.000 0.000 0.241 69 V C 1.594 177.966 176.094 0.463 0.000 1.129 69 V CA 1.630 64.043 62.300 0.187 0.000 1.128 69 V CB 1.003 32.964 31.823 0.231 0.000 0.849 69 V HN 0.695 nan 8.190 nan 0.000 0.475 70 S N 0.377 116.342 115.700 0.441 0.000 2.608 70 S HA 0.529 4.999 4.470 -0.000 0.000 0.291 70 S C -2.746 172.073 174.600 0.366 0.000 1.146 70 S CA -1.522 56.971 58.200 0.490 0.000 1.043 70 S CB 1.607 64.969 63.200 0.270 0.000 1.037 70 S HN 0.092 nan 8.310 nan 0.000 0.520 71 P HA 0.127 nan 4.420 nan 0.000 0.269 71 P C -0.505 176.773 177.300 -0.037 0.000 1.215 71 P CA -0.209 62.800 63.100 -0.153 0.000 0.780 71 P CB 0.215 31.771 31.700 -0.241 0.000 0.898 72 E N 0.311 120.468 120.200 -0.072 0.000 2.568 72 E HA 0.004 4.354 4.350 -0.000 0.000 0.262 72 E C -0.496 176.095 176.600 -0.015 0.000 0.961 72 E CA 0.334 56.719 56.400 -0.026 0.000 0.945 72 E CB 0.332 30.012 29.700 -0.034 0.000 0.924 72 E HN 0.143 nan 8.360 nan 0.000 0.467 73 V N 6.561 126.473 119.914 -0.003 0.000 2.318 73 V HA 0.052 4.172 4.120 -0.000 0.000 0.271 73 V C 1.006 177.114 176.094 0.023 0.000 1.030 73 V CA -0.074 62.231 62.300 0.008 0.000 0.844 73 V CB 0.888 32.709 31.823 -0.004 0.000 1.015 73 V HN 0.627 nan 8.190 nan 0.000 0.460 74 L N 3.967 125.214 121.223 0.040 0.000 2.477 74 L HA 0.356 4.696 4.340 -0.000 0.000 0.220 74 L C 0.826 177.779 176.870 0.139 0.000 1.106 74 L CA 0.507 55.381 54.840 0.058 0.000 0.851 74 L CB 0.000 42.081 42.059 0.037 0.000 0.994 74 L HN 0.672 nan 8.230 nan 0.000 0.462 75 H N -0.882 118.184 119.070 -0.008 0.000 3.094 75 H HA 0.459 5.015 4.556 -0.000 0.000 0.335 75 H C -1.930 173.396 175.328 -0.003 0.000 1.254 75 H CA -0.610 55.435 56.048 -0.006 0.000 1.240 75 H CB 2.448 32.207 29.762 -0.006 0.000 1.936 75 H HN -0.283 nan 8.280 nan 0.000 0.536 76 V N 3.042 122.742 119.914 -0.357 0.000 2.841 76 V HA 0.182 4.301 4.120 -0.000 0.000 0.310 76 V C -0.674 175.128 176.094 -0.486 0.000 1.090 76 V CA -0.800 61.302 62.300 -0.330 0.000 0.930 76 V CB 1.974 33.718 31.823 -0.132 0.000 1.014 76 V HN 0.701 nan 8.190 nan 0.000 0.425 77 D N 4.327 124.528 120.400 -0.332 0.000 2.349 77 D HA 0.474 5.113 4.640 -0.000 0.000 0.232 77 D C -1.862 174.372 176.300 -0.110 0.000 1.071 77 D CA -2.048 51.816 54.000 -0.227 0.000 0.832 77 D CB 2.567 43.266 40.800 -0.168 0.000 1.086 77 D HN 0.235 nan 8.370 nan 0.000 0.504 78 P HA 0.131 nan 4.420 nan 0.000 0.241 78 P C 0.585 177.869 177.300 -0.027 0.000 1.191 78 P CA 0.213 63.290 63.100 -0.039 0.000 0.771 78 P CB 0.487 32.175 31.700 -0.020 0.000 0.929 79 A N 0.155 122.960 122.820 -0.026 0.000 1.911 79 A HA 0.008 4.328 4.320 -0.000 0.000 0.212 79 A C 2.067 179.639 177.584 -0.019 0.000 1.189 79 A CA 1.943 53.971 52.037 -0.016 0.000 0.639 79 A CB -1.151 17.844 19.000 -0.007 0.000 0.839 79 A HN 0.316 nan 8.150 nan 0.000 0.449 80 T N -6.175 108.363 114.554 -0.028 0.000 2.971 80 T HA 0.431 4.780 4.350 -0.000 0.000 0.252 80 T C 1.463 176.144 174.700 -0.032 0.000 1.022 80 T CA 1.148 63.234 62.100 -0.024 0.000 0.980 80 T CB 0.514 69.371 68.868 -0.018 0.000 1.044 80 T HN 1.678 nan 8.240 nan 0.000 0.501 81 G N 1.195 109.966 108.800 -0.048 0.000 2.225 81 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.254 81 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.254 81 G C 0.314 175.181 174.900 -0.055 0.000 0.988 81 G CA 0.074 45.143 45.100 -0.051 0.000 0.625 81 G HN 0.700 nan 8.290 nan 0.000 0.527 85 T N 1.243 115.816 114.554 0.031 0.000 2.927 85 T HA 0.801 5.151 4.350 -0.000 0.000 0.286 85 T C -0.315 174.386 174.700 0.002 0.000 1.040 85 T CA -0.899 61.210 62.100 0.015 0.000 1.010 85 T CB 2.344 71.223 68.868 0.018 0.000 1.177 85 T HN 0.738 nan 8.240 nan 0.000 0.546 86 R N 0.101 120.580 120.500 -0.035 0.000 2.357 86 R HA 0.397 4.737 4.340 -0.000 0.000 0.296 86 R C -1.181 175.093 176.300 -0.044 0.000 1.052 86 R CA -0.762 55.312 56.100 -0.043 0.000 0.988 86 R CB 0.382 30.629 30.300 -0.088 0.000 1.025 86 R HN 0.750 nan 8.270 nan 0.000 0.469 87 Y N 4.925 125.154 120.300 -0.118 0.000 2.335 87 Y HA 0.266 4.816 4.550 -0.000 0.000 0.331 87 Y C -0.413 175.396 175.900 -0.152 0.000 1.094 87 Y CA -0.451 57.577 58.100 -0.119 0.000 1.253 87 Y CB 0.656 39.068 38.460 -0.080 0.000 1.203 87 Y HN 0.503 nan 8.280 nan 0.000 0.508 88 I N 7.268 127.294 120.570 -0.907 0.000 2.281 88 I HA 0.302 4.471 4.170 -0.000 0.000 0.293 88 I C 0.353 175.860 176.117 -1.016 0.000 1.085 88 I CA -0.438 60.375 61.300 -0.811 0.000 1.257 88 I CB 0.086 37.667 38.000 -0.698 0.000 1.430 88 I HN 0.780 nan 8.210 nan 0.000 0.489 89 A N 4.617 127.103 122.820 -0.557 0.000 2.425 89 A HA 0.478 4.798 4.320 -0.000 0.000 0.242 89 A C 1.317 178.817 177.584 -0.140 0.000 1.077 89 A CA 0.364 52.268 52.037 -0.222 0.000 0.781 89 A CB -0.024 18.982 19.000 0.010 0.000 1.020 89 A HN 1.120 nan 8.150 nan 0.000 0.494 90 G N -0.291 108.490 108.800 -0.032 0.000 2.356 90 G HA2 0.208 4.168 3.960 -0.000 0.000 0.296 90 G HA3 0.208 4.168 3.960 -0.000 0.000 0.296 90 G C 0.296 175.180 174.900 -0.026 0.000 1.022 90 G CA 0.754 45.850 45.100 -0.007 0.000 0.961 90 G HN 2.157 nan 8.290 nan 0.000 0.510 91 A N -0.838 121.944 122.820 -0.064 0.000 2.365 91 A HA 0.858 5.178 4.320 -0.000 0.000 0.318 91 A C -0.214 177.362 177.584 -0.014 0.000 1.091 91 A CA -0.476 51.535 52.037 -0.042 0.000 0.763 91 A CB 1.635 20.572 19.000 -0.104 0.000 1.248 91 A HN 0.614 nan 8.150 nan 0.000 0.442 92 Q N 0.944 120.742 119.800 -0.004 0.000 2.307 92 Q HA 0.541 4.881 4.340 -0.000 0.000 0.262 92 Q C 0.140 176.135 176.000 -0.008 0.000 0.961 92 Q CA 0.044 55.841 55.803 -0.009 0.000 0.882 92 Q CB 1.163 29.879 28.738 -0.037 0.000 1.264 92 Q HN 0.770 nan 8.270 nan 0.000 0.446 96 P HA -0.151 nan 4.420 nan 0.000 0.215 96 P C 1.483 178.882 177.300 0.165 0.000 1.163 96 P CA 1.894 65.131 63.100 0.229 0.000 0.894 96 P CB -0.000 31.773 31.700 0.122 0.000 0.791 97 E N 0.135 120.384 120.200 0.082 0.000 2.058 97 E HA -0.242 4.107 4.350 -0.000 0.000 0.194 97 E C 1.741 178.346 176.600 0.009 0.000 0.997 97 E CA 1.478 57.899 56.400 0.035 0.000 0.801 97 E CB -0.215 29.493 29.700 0.014 0.000 0.746 97 E HN 0.156 nan 8.360 nan 0.000 0.450 98 K N -0.559 119.827 120.400 -0.024 0.000 2.283 98 K HA -0.111 4.209 4.320 -0.000 0.000 0.202 98 K C 1.768 178.273 176.600 -0.159 0.000 1.048 98 K CA 0.882 57.103 56.287 -0.110 0.000 0.948 98 K CB -0.113 32.282 32.500 -0.175 0.000 0.742 98 K HN 0.132 nan 8.250 nan 0.000 0.458 99 F N 1.576 121.485 119.950 -0.068 0.000 2.407 99 F HA -0.081 4.446 4.527 -0.000 0.000 0.299 99 F C 1.918 177.588 175.800 -0.216 0.000 1.097 99 F CA 1.079 58.995 58.000 -0.140 0.000 1.422 99 F CB 0.182 39.127 39.000 -0.093 0.000 1.067 99 F HN -0.112 nan 8.300 nan 0.000 0.539 100 K N -1.117 119.286 120.400 0.005 0.000 2.166 100 K HA 0.052 4.371 4.320 -0.000 0.000 0.201 100 K C 2.010 178.579 176.600 -0.052 0.000 1.052 100 K CA 1.134 57.388 56.287 -0.055 0.000 0.969 100 K CB -0.818 31.659 32.500 -0.039 0.000 0.761 100 K HN 0.104 nan 8.250 nan 0.000 0.459 101 T N 1.522 116.047 114.554 -0.048 0.000 2.857 101 T HA -0.031 4.319 4.350 -0.000 0.000 0.266 101 T C 0.708 175.370 174.700 -0.063 0.000 1.048 101 T CA 0.935 63.004 62.100 -0.052 0.000 1.139 101 T CB 0.056 68.894 68.868 -0.050 0.000 0.874 101 T HN 0.141 nan 8.240 nan 0.000 0.455 102 R N 2.358 122.806 120.500 -0.087 0.000 2.230 102 R HA 0.271 4.611 4.340 -0.000 0.000 0.337 102 R C -2.734 173.521 176.300 -0.075 0.000 1.063 102 R CA -1.893 54.153 56.100 -0.090 0.000 0.935 102 R CB 0.808 31.029 30.300 -0.132 0.000 1.121 102 R HN 0.224 nan 8.270 nan 0.000 0.486 103 P HA -0.027 nan 4.420 nan 0.000 0.268 103 P C 0.693 177.967 177.300 -0.044 0.000 1.204 103 P CA 0.627 63.698 63.100 -0.048 0.000 0.768 103 P CB 1.065 32.742 31.700 -0.038 0.000 0.842 104 G N 2.684 111.461 108.800 -0.038 0.000 2.199 104 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.254 104 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.254 104 G C 1.239 176.129 174.900 -0.016 0.000 0.982 104 G CA 0.585 45.669 45.100 -0.027 0.000 0.632 104 G HN 0.590 nan 8.290 nan 0.000 0.529 105 S N 0.828 116.518 115.700 -0.017 0.000 2.368 105 S HA -0.037 4.433 4.470 -0.000 0.000 0.225 105 S C 0.203 174.916 174.600 0.188 0.000 1.030 105 S CA 1.786 59.993 58.200 0.012 0.000 0.999 105 S CB -1.079 62.031 63.200 -0.149 0.000 0.844 105 S HN 0.431 nan 8.310 nan 0.000 0.459 106 P HA 0.066 nan 4.420 nan 0.000 0.216 106 P C 1.762 179.091 177.300 0.048 0.000 1.153 106 P CA 1.693 64.836 63.100 0.071 0.000 0.848 106 P CB -0.310 31.307 31.700 -0.139 0.000 0.787 107 A N 0.023 122.858 122.820 0.024 0.000 1.902 107 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 107 A C 2.259 179.851 177.584 0.013 0.000 1.181 107 A CA 1.420 53.470 52.037 0.022 0.000 0.623 107 A CB -1.056 17.950 19.000 0.010 0.000 0.818 107 A HN 0.060 nan 8.150 nan 0.000 0.443 108 R N -0.594 119.908 120.500 0.004 0.000 2.120 108 R HA -0.058 4.282 4.340 -0.000 0.000 0.234 108 R C 2.429 178.708 176.300 -0.035 0.000 1.123 108 R CA 1.035 57.124 56.100 -0.019 0.000 0.975 108 R CB -0.416 29.869 30.300 -0.026 0.000 0.866 108 R HN 0.530 nan 8.270 nan 0.000 0.446 109 A N 0.756 123.547 122.820 -0.049 0.000 1.902 109 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 109 A C 2.381 179.825 177.584 -0.233 0.000 1.181 109 A CA 1.716 53.617 52.037 -0.227 0.000 0.623 109 A CB -1.048 17.709 19.000 -0.404 0.000 0.818 109 A HN 0.446 nan 8.150 nan 0.000 0.443 110 G N -0.516 108.269 108.800 -0.024 0.000 2.422 110 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.218 110 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.218 110 G C 1.409 176.410 174.900 0.168 0.000 1.146 110 G CA 1.074 46.272 45.100 0.163 0.000 0.769 110 G HN 0.639 nan 8.290 nan 0.000 0.547 111 E N 0.414 120.642 120.200 0.047 0.000 2.110 111 E HA 0.027 4.377 4.350 -0.000 0.000 0.193 111 E C 2.871 179.468 176.600 -0.005 0.000 0.988 111 E CA 0.825 57.230 56.400 0.009 0.000 0.804 111 E CB -0.152 29.532 29.700 -0.027 0.000 0.745 111 E HN 0.413 nan 8.360 nan 0.000 0.458 112 A N 0.668 123.462 122.820 -0.044 0.000 1.873 112 A HA -0.161 4.159 4.320 -0.000 0.000 0.215 112 A C 1.837 179.436 177.584 0.025 0.000 1.186 112 A CA 1.091 53.094 52.037 -0.056 0.000 0.616 112 A CB -0.700 18.253 19.000 -0.078 0.000 0.823 112 A HN 0.167 nan 8.150 nan 0.000 0.442 113 F N -0.048 119.932 119.950 0.049 0.000 2.126 113 F HA -0.133 4.394 4.527 -0.000 0.000 0.299 113 F C 2.399 178.132 175.800 -0.112 0.000 1.096 113 F CA 1.411 59.338 58.000 -0.121 0.000 1.255 113 F CB -0.766 38.166 39.000 -0.114 0.000 0.997 113 F HN 0.224 nan 8.300 nan 0.000 0.479 114 R N 0.604 121.253 120.500 0.248 0.000 2.091 114 R HA -0.203 4.137 4.340 -0.000 0.000 0.238 114 R C 2.324 178.625 176.300 0.003 0.000 1.136 114 R CA 1.799 57.900 56.100 0.002 0.000 0.959 114 R CB -0.257 29.970 30.300 -0.122 0.000 0.856 114 R HN 0.198 nan 8.270 nan 0.000 0.437 115 K N 0.075 120.482 120.400 0.012 0.000 2.057 115 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 115 K C 2.060 178.683 176.600 0.037 0.000 1.049 115 K CA 1.295 57.584 56.287 0.004 0.000 0.931 115 K CB -0.154 32.332 32.500 -0.023 0.000 0.714 115 K HN 0.115 nan 8.250 nan 0.000 0.440 116 L N 0.839 122.103 121.223 0.068 0.000 1.976 116 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 116 L C 1.838 178.797 176.870 0.148 0.000 1.071 116 L CA 1.998 56.911 54.840 0.121 0.000 0.746 116 L CB -0.732 41.464 42.059 0.228 0.000 0.890 116 L HN 0.302 nan 8.230 nan 0.000 0.432 117 H N -1.389 117.787 119.070 0.178 0.000 2.421 117 H HA -0.026 4.530 4.556 -0.000 0.000 0.298 117 H C 1.855 177.211 175.328 0.048 0.000 1.087 117 H CA 0.560 56.678 56.048 0.117 0.000 1.330 117 H CB -0.238 29.649 29.762 0.208 0.000 1.388 117 H HN 0.549 nan 8.280 nan 0.000 0.526 118 G N 0.544 109.431 108.800 0.146 0.000 2.920 118 G HA2 -0.090 3.869 3.960 -0.000 0.000 0.208 118 G HA3 -0.090 3.869 3.960 -0.000 0.000 0.208 118 G C 0.747 175.664 174.900 0.027 0.000 1.159 118 G CA 0.314 45.450 45.100 0.060 0.000 0.784 118 G HN 0.382 nan 8.290 nan 0.000 0.535 119 S N -1.091 114.623 115.700 0.024 0.000 2.652 119 S HA 0.512 4.982 4.470 -0.000 0.000 0.267 119 S C 1.450 176.031 174.600 -0.032 0.000 1.201 119 S CA 0.164 58.358 58.200 -0.009 0.000 0.996 119 S CB 1.467 64.657 63.200 -0.017 0.000 1.054 119 S HN 0.168 nan 8.310 nan 0.000 0.561 120 G N -0.689 108.085 108.800 -0.042 0.000 3.042 120 G HA2 0.465 4.425 3.960 -0.000 0.000 0.212 120 G HA3 0.465 4.425 3.960 -0.000 0.000 0.212 120 G C 0.504 175.352 174.900 -0.086 0.000 1.166 120 G CA 0.039 45.108 45.100 -0.052 0.000 0.767 120 G HN 1.166 nan 8.290 nan 0.000 0.546 121 A N 0.084 122.828 122.820 -0.126 0.000 2.603 121 A HA 0.394 4.714 4.320 -0.000 0.000 0.235 121 A C -0.140 177.275 177.584 -0.282 0.000 1.035 121 A CA 0.457 52.367 52.037 -0.212 0.000 0.755 121 A CB 0.366 19.160 19.000 -0.344 0.000 0.954 121 A HN 0.414 nan 8.150 nan 0.000 0.511 122 V N 4.233 124.037 119.914 -0.184 0.000 2.443 122 V HA 0.434 4.554 4.120 -0.000 0.000 0.293 122 V C -1.009 175.119 176.094 0.057 0.000 1.021 122 V CA -0.417 61.811 62.300 -0.119 0.000 0.848 122 V CB 0.976 32.772 31.823 -0.044 0.000 0.998 122 V HN 0.667 nan 8.190 nan 0.000 0.424 123 F N 6.332 126.260 119.950 -0.037 0.000 2.421 123 F HA 0.551 5.078 4.527 -0.000 0.000 0.337 123 F C -0.767 174.966 175.800 -0.110 0.000 1.105 123 F CA -2.764 55.198 58.000 -0.064 0.000 1.049 123 F CB 1.212 40.217 39.000 0.008 0.000 1.139 123 F HN 0.340 nan 8.300 nan 0.000 0.479 124 P HA -0.030 nan 4.420 nan 0.000 0.222 124 P C -0.201 176.974 177.300 -0.208 0.000 1.153 124 P CA 1.116 64.034 63.100 -0.304 0.000 0.798 124 P CB 0.301 31.552 31.700 -0.748 0.000 0.796 125 F N 0.064 120.075 119.950 0.102 0.000 2.470 125 F HA 0.557 5.084 4.527 -0.000 0.000 0.329 125 F C 1.066 176.926 175.800 0.099 0.000 1.072 125 F CA -1.857 56.187 58.000 0.072 0.000 0.989 125 F CB 0.637 39.661 39.000 0.040 0.000 1.193 125 F HN -0.334 nan 8.300 nan 0.000 0.481 126 R N 1.490 122.158 120.500 0.279 0.000 2.312 126 R HA 0.399 4.739 4.340 -0.000 0.000 0.311 126 R C -1.404 174.978 176.300 0.137 0.000 1.004 126 R CA -0.437 55.769 56.100 0.175 0.000 0.902 126 R CB 0.265 30.629 30.300 0.108 0.000 1.073 126 R HN 0.497 nan 8.270 nan 0.000 0.457 127 F N 3.744 123.680 119.950 -0.023 0.000 2.472 127 F HA 0.248 4.775 4.527 -0.000 0.000 0.364 127 F C -0.223 175.475 175.800 -0.170 0.000 1.090 127 F CA 0.097 58.016 58.000 -0.135 0.000 1.188 127 F CB 0.856 39.708 39.000 -0.246 0.000 1.105 127 F HN 0.488 nan 8.300 nan 0.000 0.536 128 E N 7.890 127.681 120.200 -0.683 0.000 2.267 128 E HA 0.053 4.403 4.350 -0.000 0.000 0.241 128 E C 0.717 176.908 176.600 -0.683 0.000 0.950 128 E CA -0.254 55.865 56.400 -0.467 0.000 0.776 128 E CB 1.224 30.741 29.700 -0.305 0.000 1.207 128 E HN 0.743 nan 8.360 nan 0.000 0.436 129 L N 1.829 122.685 121.223 -0.612 0.000 1.994 129 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 129 L C 1.386 177.902 176.870 -0.589 0.000 1.071 129 L CA 2.040 56.477 54.840 -0.671 0.000 0.745 129 L CB -0.419 41.331 42.059 -0.516 0.000 0.892 129 L HN 0.310 nan 8.230 nan 0.000 0.431 130 F N 0.068 119.933 119.950 -0.142 0.000 2.512 130 F HA 0.299 4.826 4.527 -0.000 0.000 0.296 130 F C 1.760 177.475 175.800 -0.143 0.000 1.110 130 F CA 0.187 58.129 58.000 -0.097 0.000 1.446 130 F CB -1.156 37.823 39.000 -0.034 0.000 1.092 130 F HN 0.139 nan 8.300 nan 0.000 0.554 134 D N 1.793 122.177 120.400 -0.026 0.000 2.144 134 D HA -0.197 4.443 4.640 -0.000 0.000 0.199 134 D C 1.453 177.749 176.300 -0.007 0.000 0.984 134 D CA 1.723 55.731 54.000 0.013 0.000 0.834 134 D CB -0.139 40.670 40.800 0.015 0.000 0.955 134 D HN 0.356 nan 8.370 nan 0.000 0.465 135 D N -0.171 120.172 120.400 -0.096 0.000 2.087 135 D HA -0.190 4.449 4.640 -0.000 0.000 0.192 135 D C 1.983 178.318 176.300 0.059 0.000 0.993 135 D CA 0.968 54.921 54.000 -0.078 0.000 0.828 135 D CB -0.211 40.459 40.800 -0.216 0.000 0.968 135 D HN 0.151 nan 8.370 nan 0.000 0.448 136 Y N 0.843 121.154 120.300 0.019 0.000 2.207 136 Y HA -0.099 4.451 4.550 -0.000 0.000 0.287 136 Y C 2.609 178.548 175.900 0.064 0.000 1.156 136 Y CA 0.346 58.469 58.100 0.038 0.000 1.182 136 Y CB -1.027 37.467 38.460 0.057 0.000 0.979 136 Y HN 0.043 nan 8.280 nan 0.000 0.521 137 L N -0.218 121.142 121.223 0.228 0.000 2.012 137 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 137 L C 2.480 179.443 176.870 0.156 0.000 1.073 137 L CA 1.600 56.560 54.840 0.199 0.000 0.748 137 L CB -0.548 41.604 42.059 0.155 0.000 0.891 137 L HN 0.136 nan 8.230 nan 0.000 0.431 138 K N -0.265 120.202 120.400 0.112 0.000 1.991 138 K HA -0.186 4.134 4.320 -0.000 0.000 0.212 138 K C 2.014 178.658 176.600 0.074 0.000 1.049 138 K CA 1.714 58.049 56.287 0.081 0.000 0.932 138 K CB -0.542 31.990 32.500 0.054 0.000 0.717 138 K HN 0.054 nan 8.250 nan 0.000 0.441 139 V N 1.990 121.952 119.914 0.079 0.000 2.277 139 V HA -0.392 3.728 4.120 -0.000 0.000 0.255 139 V C 2.868 178.983 176.094 0.035 0.000 1.074 139 V CA 2.331 64.665 62.300 0.057 0.000 1.058 139 V CB -1.442 30.428 31.823 0.080 0.000 0.656 139 V HN 0.497 nan 8.190 nan 0.000 0.449 140 L N -0.397 120.859 121.223 0.055 0.000 2.026 140 L HA -0.297 4.043 4.340 -0.000 0.000 0.231 140 L C 1.860 178.732 176.870 0.004 0.000 1.095 140 L CA 2.765 57.619 54.840 0.025 0.000 0.810 140 L CB -1.951 40.150 42.059 0.070 0.000 0.909 140 L HN 0.569 nan 8.230 nan 0.000 0.444 145 V N -0.073 119.776 119.914 -0.109 0.000 3.336 145 V HA 0.907 5.027 4.120 -0.000 0.000 0.314 145 V C 1.088 177.100 176.094 -0.137 0.000 1.088 145 V CA -0.431 61.800 62.300 -0.115 0.000 1.033 145 V CB 1.208 32.956 31.823 -0.125 0.000 1.181 145 V HN 0.827 nan 8.190 nan 0.000 0.449 146 T N 2.889 117.370 114.554 -0.121 0.000 2.832 146 T HA 0.573 4.923 4.350 -0.000 0.000 0.296 146 T C -0.378 174.209 174.700 -0.189 0.000 0.968 146 T CA 0.254 62.276 62.100 -0.130 0.000 1.107 146 T CB 0.292 69.108 68.868 -0.087 0.000 0.916 146 T HN 0.816 nan 8.240 nan 0.000 0.517 147 L N 3.187 124.256 121.223 -0.257 0.000 2.319 147 L HA 0.814 5.154 4.340 -0.000 0.000 0.267 147 L C -2.327 174.362 176.870 -0.301 0.000 1.011 147 L CA -2.537 52.068 54.840 -0.391 0.000 0.818 147 L CB -0.591 40.979 42.059 -0.815 0.000 1.316 147 L HN 0.281 nan 8.230 nan 0.000 0.432 148 P HA 0.234 nan 4.420 nan 0.000 0.271 148 P C -0.696 176.487 177.300 -0.195 0.000 1.233 148 P CA -0.357 62.546 63.100 -0.329 0.000 0.789 148 P CB 0.408 31.683 31.700 -0.709 0.000 0.951 149 A N 0.752 123.547 122.820 -0.043 0.000 2.492 149 A HA 0.445 4.764 4.320 -0.000 0.000 0.254 149 A C 1.346 179.038 177.584 0.180 0.000 1.091 149 A CA 0.478 52.554 52.037 0.067 0.000 0.768 149 A CB -1.309 17.741 19.000 0.083 0.000 1.028 149 A HN 0.977 nan 8.150 nan 0.000 0.498 150 G N 1.201 110.115 108.800 0.189 0.000 2.147 150 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.244 150 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.244 150 G C 0.605 175.714 174.900 0.349 0.000 1.005 150 G CA 0.897 46.151 45.100 0.257 0.000 0.713 150 G HN 1.408 nan 8.290 nan 0.000 0.515 151 Y N 0.548 120.870 120.300 0.037 0.000 2.097 151 Y HA -0.211 4.339 4.550 -0.000 0.000 0.282 151 Y C 2.607 178.483 175.900 -0.041 0.000 1.152 151 Y CA 2.856 60.889 58.100 -0.110 0.000 1.136 151 Y CB -0.262 37.932 38.460 -0.443 0.000 0.975 151 Y HN 0.526 nan 8.280 nan 0.000 0.498 152 H N -0.613 118.582 119.070 0.209 0.000 2.457 152 H HA -0.112 4.444 4.556 -0.000 0.000 0.294 152 H C 1.729 177.092 175.328 0.058 0.000 1.064 152 H CA 1.198 57.306 56.048 0.101 0.000 1.330 152 H CB -0.026 29.829 29.762 0.156 0.000 1.395 152 H HN 0.404 nan 8.280 nan 0.000 0.541 153 D N 0.182 120.691 120.400 0.182 0.000 2.084 153 D HA -0.121 4.519 4.640 -0.000 0.000 0.196 153 D C 2.361 178.707 176.300 0.078 0.000 0.985 153 D CA 0.892 54.965 54.000 0.122 0.000 0.826 153 D CB -0.501 40.369 40.800 0.116 0.000 0.978 153 D HN 0.148 nan 8.370 nan 0.000 0.456 154 V N 1.211 121.170 119.914 0.075 0.000 2.324 154 V HA -0.227 3.893 4.120 -0.000 0.000 0.250 154 V C 2.676 178.777 176.094 0.012 0.000 1.060 154 V CA 1.164 63.473 62.300 0.016 0.000 1.042 154 V CB -0.442 31.381 31.823 -0.001 0.000 0.650 154 V HN 0.047 nan 8.190 nan 0.000 0.450 155 V N -0.288 119.608 119.914 -0.030 0.000 2.358 155 V HA -0.243 3.876 4.120 -0.000 0.000 0.246 155 V C 2.519 178.638 176.094 0.043 0.000 1.047 155 V CA 2.352 64.636 62.300 -0.027 0.000 1.035 155 V CB -0.758 30.990 31.823 -0.126 0.000 0.658 155 V HN 0.505 nan 8.190 nan 0.000 0.452 156 R N 0.129 120.664 120.500 0.058 0.000 2.070 156 R HA -0.168 4.172 4.340 -0.000 0.000 0.233 156 R C 2.340 178.678 176.300 0.062 0.000 1.137 156 R CA 1.707 57.846 56.100 0.064 0.000 0.945 156 R CB -0.226 30.117 30.300 0.072 0.000 0.845 156 R HN 0.460 nan 8.270 nan 0.000 0.430 157 E N 0.423 120.664 120.200 0.068 0.000 2.160 157 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 157 E C 1.817 178.484 176.600 0.111 0.000 0.991 157 E CA 1.249 57.701 56.400 0.085 0.000 0.810 157 E CB -0.253 29.498 29.700 0.085 0.000 0.742 157 E HN 0.495 nan 8.360 nan 0.000 0.466 158 A N 1.111 124.000 122.820 0.115 0.000 2.019 158 A HA -0.062 4.258 4.320 -0.000 0.000 0.219 158 A C 2.457 180.122 177.584 0.135 0.000 1.164 158 A CA 1.644 53.786 52.037 0.175 0.000 0.644 158 A CB -0.929 18.193 19.000 0.203 0.000 0.805 158 A HN 0.332 nan 8.150 nan 0.000 0.449 159 G N -0.326 108.513 108.800 0.065 0.000 2.440 159 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.218 159 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.218 159 G C 1.502 176.382 174.900 -0.032 0.000 1.154 159 G CA 1.204 46.297 45.100 -0.011 0.000 0.767 159 G HN 0.671 nan 8.290 nan 0.000 0.552 160 G N 0.258 109.067 108.800 0.016 0.000 2.408 160 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.217 160 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.217 160 G C 1.760 176.663 174.900 0.006 0.000 1.150 160 G CA 1.150 46.256 45.100 0.009 0.000 0.776 160 G HN 0.328 nan 8.290 nan 0.000 0.542 161 V N 0.640 120.589 119.914 0.059 0.000 2.307 161 V HA -0.148 3.972 4.120 -0.000 0.000 0.245 161 V C 2.740 178.854 176.094 0.032 0.000 1.045 161 V CA 2.081 64.432 62.300 0.084 0.000 1.024 161 V CB -0.516 31.441 31.823 0.223 0.000 0.651 161 V HN 0.396 nan 8.190 nan 0.000 0.449 162 R N 0.041 120.487 120.500 -0.090 0.000 2.083 162 R HA -0.205 4.134 4.340 -0.000 0.000 0.237 162 R C 2.628 178.765 176.300 -0.270 0.000 1.137 162 R CA 2.004 57.810 56.100 -0.490 0.000 0.951 162 R CB -0.509 29.212 30.300 -0.965 0.000 0.851 162 R HN 0.464 nan 8.270 nan 0.000 0.434 163 S N -0.454 115.140 115.700 -0.177 0.000 2.382 163 S HA -0.112 4.358 4.470 -0.000 0.000 0.228 163 S C 1.918 176.473 174.600 -0.075 0.000 1.027 163 S CA 1.178 59.307 58.200 -0.119 0.000 0.991 163 S CB -0.218 62.929 63.200 -0.087 0.000 0.823 163 S HN 0.552 nan 8.310 nan 0.000 0.469 164 A N 1.154 123.945 122.820 -0.050 0.000 1.933 164 A HA 0.065 4.385 4.320 -0.000 0.000 0.218 164 A C 2.126 179.716 177.584 0.009 0.000 1.175 164 A CA 1.291 53.315 52.037 -0.021 0.000 0.628 164 A CB -0.676 18.304 19.000 -0.034 0.000 0.814 164 A HN 0.577 nan 8.150 nan 0.000 0.444 165 L N -1.155 120.073 121.223 0.009 0.000 2.217 165 L HA -0.083 4.256 4.340 -0.000 0.000 0.211 165 L C 2.779 179.685 176.870 0.060 0.000 1.107 165 L CA 0.838 55.715 54.840 0.062 0.000 0.783 165 L CB -0.286 41.857 42.059 0.140 0.000 0.919 165 L HN 0.421 nan 8.230 nan 0.000 0.442 166 A N -0.364 122.452 122.820 -0.006 0.000 2.132 166 A HA 0.195 4.515 4.320 -0.000 0.000 0.213 166 A C 2.421 179.971 177.584 -0.057 0.000 1.154 166 A CA 0.825 52.847 52.037 -0.025 0.000 0.753 166 A CB -0.306 18.652 19.000 -0.070 0.000 0.826 166 A HN 0.301 nan 8.150 nan 0.000 0.469 167 A N -0.732 122.040 122.820 -0.080 0.000 2.131 167 A HA -0.008 4.311 4.320 -0.000 0.000 0.220 167 A C 0.861 178.155 177.584 -0.484 0.000 1.158 167 A CA 0.917 52.813 52.037 -0.235 0.000 0.665 167 A CB -0.339 18.549 19.000 -0.186 0.000 0.795 167 A HN 0.602 nan 8.150 nan 0.000 0.460 168 H N -2.057 117.016 119.070 0.005 0.000 2.996 168 H HA 0.309 4.865 4.556 -0.000 0.000 0.368 168 H C -2.929 172.415 175.328 0.027 0.000 1.185 168 H CA -2.069 53.987 56.048 0.012 0.000 1.160 168 H CB 0.943 30.711 29.762 0.011 0.000 1.820 168 H HN -0.029 nan 8.280 nan 0.000 0.547 169 P HA 0.064 nan 4.420 nan 0.000 0.262 169 P C -0.320 177.048 177.300 0.114 0.000 1.182 169 P CA 0.235 63.397 63.100 0.103 0.000 0.761 169 P CB 0.547 32.297 31.700 0.082 0.000 0.795 170 L N 5.293 126.581 121.223 0.109 0.000 2.331 170 L HA 0.544 4.884 4.340 -0.000 0.000 0.275 170 L C -1.644 175.282 176.870 0.093 0.000 1.022 170 L CA -2.119 52.792 54.840 0.118 0.000 0.812 170 L CB 1.002 43.153 42.059 0.154 0.000 1.257 170 L HN 0.314 nan 8.230 nan 0.000 0.435 171 P HA 0.270 nan 4.420 nan 0.000 0.274 171 P C -1.289 176.039 177.300 0.048 0.000 1.246 171 P CA -0.477 62.663 63.100 0.067 0.000 0.795 171 P CB 1.432 33.178 31.700 0.078 0.000 1.006 172 L N 1.033 122.271 121.223 0.026 0.000 2.376 172 L HA 0.698 5.038 4.340 -0.000 0.000 0.275 172 L C -0.720 176.134 176.870 -0.025 0.000 0.987 172 L CA -0.399 54.444 54.840 0.005 0.000 0.828 172 L CB 1.361 43.434 42.059 0.023 0.000 1.249 172 L HN 0.659 nan 8.230 nan 0.000 0.409 173 A N 3.554 126.331 122.820 -0.072 0.000 2.515 173 A HA 0.882 5.202 4.320 -0.000 0.000 0.296 173 A C -0.712 176.819 177.584 -0.089 0.000 1.094 173 A CA -0.321 51.656 52.037 -0.099 0.000 0.718 173 A CB 1.407 20.281 19.000 -0.211 0.000 1.307 173 A HN 0.949 nan 8.150 nan 0.000 0.408 174 A N 0.574 123.315 122.820 -0.130 0.000 2.489 174 A HA 0.454 4.774 4.320 -0.000 0.000 0.289 174 A C 0.120 177.792 177.584 0.147 0.000 1.216 174 A CA 0.142 51.989 52.037 -0.317 0.000 0.883 174 A CB -1.506 16.925 19.000 -0.949 0.000 1.110 174 A HN 0.885 nan 8.150 nan 0.000 0.523 175 C N 2.209 121.732 119.300 0.371 0.000 2.391 175 C HA 0.402 4.862 4.460 -0.000 0.000 0.339 175 C C 1.858 177.223 174.990 0.625 0.000 1.205 175 C CA -0.497 58.798 59.018 0.461 0.000 1.937 175 C CB 0.981 28.793 27.740 0.120 0.000 2.341 175 C HN 1.020 nan 8.230 nan 0.000 0.516 176 H N 0.170 119.530 119.070 0.483 0.000 2.357 176 H HA -0.106 4.450 4.556 -0.000 0.000 0.301 176 H C 1.556 176.979 175.328 0.159 0.000 1.082 176 H CA 2.450 58.672 56.048 0.289 0.000 1.342 176 H CB 0.252 30.032 29.762 0.029 0.000 1.389 176 H HN 0.916 nan 8.280 nan 0.000 0.511 177 C N -0.524 118.953 119.300 0.294 0.000 5.812 177 C HA -0.232 4.228 4.460 -0.000 0.000 0.308 177 C C 0.547 175.769 174.990 0.387 0.000 2.271 177 C CA 1.347 60.454 59.018 0.149 0.000 2.025 177 C CB -1.650 25.985 27.740 -0.176 0.000 3.036 177 C HN 0.754 nan 8.230 nan 0.000 0.372 178 D N 0.160 120.834 120.400 0.456 0.000 2.879 178 D HA 0.272 4.912 4.640 -0.000 0.000 0.351 178 D C -2.232 174.243 176.300 0.291 0.000 1.239 178 D CA -0.877 53.318 54.000 0.326 0.000 0.771 178 D CB 0.564 41.433 40.800 0.115 0.000 1.176 178 D HN 0.337 nan 8.370 nan 0.000 0.496 179 P HA 0.105 nan 4.420 nan 0.000 0.230 179 P C 0.094 177.446 177.300 0.088 0.000 1.791 179 P CA -0.130 62.940 63.100 -0.050 0.000 1.020 179 P CB -0.244 31.597 31.700 0.236 0.000 1.977 180 L N 0.652 121.889 121.223 0.024 0.000 2.483 180 L HA 0.035 4.375 4.340 -0.000 0.000 0.276 180 L C 2.084 179.067 176.870 0.189 0.000 1.213 180 L CA -0.443 54.418 54.840 0.035 0.000 0.843 180 L CB -0.018 42.031 42.059 -0.016 0.000 1.107 180 L HN 0.221 nan 8.230 nan 0.000 0.487 181 C N 0.595 120.008 119.300 0.188 0.000 2.401 181 C HA -0.161 4.299 4.460 -0.000 0.000 0.276 181 C C 2.374 177.549 174.990 0.308 0.000 1.233 181 C CA 0.801 60.027 59.018 0.347 0.000 1.753 181 C CB -0.997 26.921 27.740 0.295 0.000 2.029 181 C HN 0.930 nan 8.230 nan 0.000 0.478 182 E N 1.215 121.508 120.200 0.155 0.000 2.265 182 E HA -0.107 4.243 4.350 -0.000 0.000 0.196 182 E C 1.592 178.232 176.600 0.067 0.000 0.996 182 E CA 0.719 57.173 56.400 0.090 0.000 0.832 182 E CB -0.443 29.283 29.700 0.042 0.000 0.756 182 E HN 0.579 nan 8.360 nan 0.000 0.491 183 N N -0.235 118.487 118.700 0.036 0.000 2.521 183 N HA -0.020 4.720 4.740 -0.000 0.000 0.188 183 N C -0.669 174.681 175.510 -0.267 0.000 1.146 183 N CA 0.403 53.367 53.050 -0.144 0.000 0.893 183 N CB 0.087 38.384 38.487 -0.317 0.000 0.975 183 N HN 0.099 nan 8.380 nan 0.000 0.451 184 F N 0.590 120.519 119.950 -0.034 0.000 2.427 184 F HA 0.423 4.950 4.527 -0.000 0.000 0.346 184 F C 0.208 176.004 175.800 -0.007 0.000 1.120 184 F CA -0.757 57.234 58.000 -0.015 0.000 1.033 184 F CB 1.296 40.307 39.000 0.018 0.000 1.126 184 F HN -0.299 nan 8.300 nan 0.000 0.462 185 L N 3.363 124.701 121.223 0.191 0.000 2.298 185 L HA 0.398 4.738 4.340 -0.000 0.000 0.284 185 L C -0.923 176.055 176.870 0.180 0.000 1.013 185 L CA -0.710 54.215 54.840 0.142 0.000 0.824 185 L CB 1.403 43.524 42.059 0.104 0.000 1.221 185 L HN 0.453 nan 8.230 nan 0.000 0.418 186 D N 2.304 122.752 120.400 0.080 0.000 2.329 186 D HA 0.299 4.939 4.640 -0.000 0.000 0.232 186 D C 0.469 176.797 176.300 0.048 0.000 1.088 186 D CA -0.200 53.826 54.000 0.043 0.000 0.835 186 D CB 1.439 42.200 40.800 -0.067 0.000 1.078 186 D HN 0.616 nan 8.370 nan 0.000 0.495 187 T N 0.134 114.738 114.554 0.083 0.000 3.018 187 T HA 0.368 4.718 4.350 -0.000 0.000 0.338 187 T C 1.557 176.267 174.700 0.016 0.000 1.208 187 T CA 0.170 62.308 62.100 0.063 0.000 0.963 187 T CB 0.255 69.188 68.868 0.108 0.000 1.697 187 T HN 0.255 nan 8.240 nan 0.000 0.560 188 G N -0.620 108.186 108.800 0.010 0.000 2.408 188 G HA2 0.029 3.989 3.960 -0.000 0.000 0.215 188 G HA3 0.029 3.989 3.960 -0.000 0.000 0.215 188 G C 1.242 176.131 174.900 -0.018 0.000 1.156 188 G CA 0.394 45.489 45.100 -0.009 0.000 0.793 188 G HN 0.794 nan 8.290 nan 0.000 0.535 189 E N -1.089 119.102 120.200 -0.015 0.000 2.490 189 E HA 0.213 4.563 4.350 -0.000 0.000 0.209 189 E C 0.882 177.449 176.600 -0.055 0.000 0.971 189 E CA -0.233 56.149 56.400 -0.030 0.000 0.988 189 E CB 0.637 30.324 29.700 -0.023 0.000 1.029 189 E HN 0.527 nan 8.360 nan 0.000 0.496 193 I N 2.745 123.446 120.570 0.218 0.000 2.608 193 I HA 0.728 4.898 4.170 -0.000 0.000 0.295 193 I C -0.093 176.089 176.117 0.108 0.000 1.049 193 I CA -1.392 59.815 61.300 -0.154 0.000 1.063 193 I CB 1.423 39.158 38.000 -0.442 0.000 1.248 193 I HN 0.279 nan 8.210 nan 0.000 0.424 194 V N 0.182 120.013 119.914 -0.138 0.000 3.155 194 V HA 0.691 4.811 4.120 -0.000 0.000 0.313 194 V C -0.862 175.075 176.094 -0.262 0.000 1.162 194 V CA -0.656 61.641 62.300 -0.004 0.000 1.048 194 V CB 1.725 33.577 31.823 0.049 0.000 1.092 194 V HN 0.857 nan 8.190 nan 0.000 0.447 195 D N 0.605 120.946 120.400 -0.098 0.000 3.515 195 D HA -0.144 4.496 4.640 -0.000 0.000 0.247 195 D C -0.887 175.241 176.300 -0.287 0.000 1.084 195 D CA 1.239 55.194 54.000 -0.074 0.000 1.030 195 D CB -0.932 39.868 40.800 0.001 0.000 0.946 195 D HN 0.789 nan 8.370 nan 0.000 0.420 196 W N 1.231 122.485 121.300 -0.075 0.000 3.305 196 W HA 0.211 4.870 4.660 -0.000 0.000 0.392 196 W C 1.840 178.214 176.519 -0.241 0.000 1.121 196 W CA -0.085 57.112 57.345 -0.247 0.000 1.909 196 W CB -0.182 29.150 29.460 -0.215 0.000 1.065 196 W HN 0.381 nan 8.180 nan 0.000 0.714 197 E N -0.572 119.601 120.200 -0.046 0.000 2.204 197 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 197 E C 0.660 177.125 176.600 -0.225 0.000 0.990 197 E CA 1.218 57.525 56.400 -0.155 0.000 0.821 197 E CB -0.580 28.968 29.700 -0.254 0.000 0.750 197 E HN 0.415 nan 8.360 nan 0.000 0.477 198 Y N 1.659 121.937 120.300 -0.037 0.000 2.485 198 Y HA 0.272 4.822 4.550 -0.000 0.000 0.260 198 Y C 0.729 176.646 175.900 0.029 0.000 1.173 198 Y CA -0.436 57.690 58.100 0.042 0.000 1.252 198 Y CB 0.601 39.133 38.460 0.120 0.000 1.123 198 Y HN -0.124 nan 8.280 nan 0.000 0.524 199 S N 0.437 116.154 115.700 0.029 0.000 2.566 199 S HA 0.447 4.917 4.470 -0.000 0.000 0.280 199 S C 0.707 175.367 174.600 0.101 0.000 1.343 199 S CA 0.509 58.689 58.200 -0.033 0.000 1.036 199 S CB 0.650 63.558 63.200 -0.486 0.000 0.866 199 S HN 0.594 nan 8.310 nan 0.000 0.526 203 D N 1.540 121.891 120.400 -0.081 0.000 2.382 203 D HA 0.178 4.818 4.640 -0.000 0.000 0.259 203 D C -1.368 174.839 176.300 -0.155 0.000 1.224 203 D CA -1.418 52.560 54.000 -0.037 0.000 0.894 203 D CB 0.964 41.824 40.800 0.099 0.000 1.127 203 D HN 0.270 nan 8.370 nan 0.000 0.487 204 P HA -0.180 nan 4.420 nan 0.000 0.217 204 P C 1.569 178.682 177.300 -0.312 0.000 1.148 204 P CA 0.919 63.724 63.100 -0.491 0.000 0.834 204 P CB 0.227 31.702 31.700 -0.375 0.000 0.783 205 L N -2.054 119.100 121.223 -0.115 0.000 2.551 205 L HA -0.034 4.306 4.340 -0.000 0.000 0.228 205 L C 2.617 179.406 176.870 -0.135 0.000 1.153 205 L CA 0.536 55.333 54.840 -0.071 0.000 0.851 205 L CB -0.914 41.264 42.059 0.199 0.000 0.959 205 L HN 0.154 nan 8.230 nan 0.000 0.451 206 W N 1.918 122.859 121.300 -0.599 0.000 2.381 206 W HA -0.185 4.474 4.660 -0.000 0.000 0.301 206 W C 1.615 177.836 176.519 -0.497 0.000 1.205 206 W CA 1.370 58.220 57.345 -0.824 0.000 1.285 206 W CB -0.048 28.830 29.460 -0.970 0.000 1.133 206 W HN 0.243 nan 8.180 nan 0.000 0.521 207 D N 1.207 121.383 120.400 -0.373 0.000 2.104 207 D HA -0.186 4.454 4.640 -0.000 0.000 0.194 207 D C 2.211 178.087 176.300 -0.706 0.000 0.994 207 D CA 1.749 55.410 54.000 -0.566 0.000 0.830 207 D CB -0.632 39.656 40.800 -0.852 0.000 0.959 207 D HN 0.117 nan 8.370 nan 0.000 0.452 208 L N 0.515 121.328 121.223 -0.684 0.000 2.017 208 L HA -0.028 4.311 4.340 -0.000 0.000 0.208 208 L C 2.549 179.195 176.870 -0.373 0.000 1.073 208 L CA 1.807 56.375 54.840 -0.452 0.000 0.745 208 L CB -1.103 40.697 42.059 -0.431 0.000 0.894 208 L HN 0.081 nan 8.230 nan 0.000 0.432 209 G N -1.411 107.167 108.800 -0.370 0.000 2.422 209 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.218 209 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.218 209 G C 1.458 176.073 174.900 -0.475 0.000 1.146 209 G CA 0.781 45.679 45.100 -0.338 0.000 0.769 209 G HN 0.386 nan 8.290 nan 0.000 0.547 210 D N 0.244 120.244 120.400 -0.666 0.000 2.097 210 D HA -0.099 4.541 4.640 -0.000 0.000 0.197 210 D C 2.492 178.546 176.300 -0.409 0.000 0.984 210 D CA 0.808 54.448 54.000 -0.599 0.000 0.826 210 D CB -0.119 40.275 40.800 -0.676 0.000 0.973 210 D HN 0.165 nan 8.370 nan 0.000 0.460 211 L N 0.881 121.877 121.223 -0.379 0.000 2.012 211 L HA -0.146 4.193 4.340 -0.000 0.000 0.210 211 L C 2.471 178.833 176.870 -0.847 0.000 1.073 211 L CA 1.987 56.545 54.840 -0.470 0.000 0.748 211 L CB -1.336 40.505 42.059 -0.364 0.000 0.891 211 L HN -0.067 nan 8.230 nan 0.000 0.431 212 S N -1.314 113.883 115.700 -0.839 0.000 2.359 212 S HA -0.176 4.294 4.470 -0.000 0.000 0.224 212 S C 1.964 176.247 174.600 -0.529 0.000 1.035 212 S CA 1.728 59.390 58.200 -0.896 0.000 1.018 212 S CB -0.451 62.487 63.200 -0.436 0.000 0.876 212 S HN 0.336 nan 8.310 nan 0.000 0.448 213 V N 1.989 121.682 119.914 -0.369 0.000 2.515 213 V HA -0.050 4.070 4.120 -0.000 0.000 0.250 213 V C 2.620 178.581 176.094 -0.222 0.000 1.058 213 V CA 1.651 63.808 62.300 -0.238 0.000 1.064 213 V CB -0.554 31.148 31.823 -0.201 0.000 0.675 213 V HN 0.452 nan 8.190 nan 0.000 0.461 214 E N 0.550 120.585 120.200 -0.275 0.000 2.152 214 E HA -0.066 4.284 4.350 -0.000 0.000 0.192 214 E C 2.217 178.721 176.600 -0.160 0.000 0.983 214 E CA 1.252 57.528 56.400 -0.207 0.000 0.818 214 E CB -0.312 29.270 29.700 -0.195 0.000 0.758 214 E HN 0.604 nan 8.360 nan 0.000 0.467 215 G N 0.867 109.507 108.800 -0.266 0.000 2.985 215 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.209 215 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.209 215 G C 0.196 175.202 174.900 0.177 0.000 1.165 215 G CA -0.260 44.819 45.100 -0.034 0.000 0.776 215 G HN 0.133 nan 8.290 nan 0.000 0.541 216 K N -0.324 120.102 120.400 0.045 0.000 3.148 216 K HA -0.176 4.144 4.320 -0.000 0.000 0.267 216 K C -0.664 176.055 176.600 0.198 0.000 0.996 216 K CA 0.130 56.462 56.287 0.075 0.000 0.737 216 K CB -1.701 30.828 32.500 0.048 0.000 1.308 216 K HN 0.226 nan 8.250 nan 0.000 0.470 217 F N 2.094 121.970 119.950 -0.123 0.000 2.484 217 F HA 0.060 4.587 4.527 -0.000 0.000 0.360 217 F C 1.483 177.235 175.800 -0.080 0.000 1.101 217 F CA -0.949 56.978 58.000 -0.121 0.000 1.251 217 F CB 0.343 39.240 39.000 -0.171 0.000 1.132 217 F HN 0.281 nan 8.300 nan 0.000 0.570 218 N N 1.627 120.354 118.700 0.046 0.000 2.413 218 N HA 0.420 5.160 4.740 -0.000 0.000 0.266 218 N C 0.751 176.276 175.510 0.024 0.000 1.238 218 N CA -0.088 52.974 53.050 0.020 0.000 0.972 218 N CB 0.041 38.519 38.487 -0.015 0.000 1.210 218 N HN 0.491 nan 8.380 nan 0.000 0.547 219 A N 0.486 123.320 122.820 0.023 0.000 1.927 219 A HA -0.309 4.011 4.320 -0.000 0.000 0.220 219 A C 1.790 179.384 177.584 0.017 0.000 1.185 219 A CA 2.117 54.173 52.037 0.030 0.000 0.639 219 A CB -1.531 17.488 19.000 0.032 0.000 0.820 219 A HN 0.854 nan 8.150 nan 0.000 0.451 220 N N -0.688 118.006 118.700 -0.010 0.000 2.120 220 N HA -0.184 4.556 4.740 -0.000 0.000 0.188 220 N C 2.033 177.511 175.510 -0.053 0.000 1.024 220 N CA 1.549 54.583 53.050 -0.026 0.000 0.852 220 N CB -0.227 38.235 38.487 -0.040 0.000 1.003 220 N HN 0.653 nan 8.380 nan 0.000 0.424 221 Q N 0.378 120.108 119.800 -0.117 0.000 2.084 221 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 221 Q C 1.067 177.040 176.000 -0.045 0.000 0.978 221 Q CA 1.093 56.749 55.803 -0.244 0.000 0.844 221 Q CB 0.033 28.371 28.738 -0.668 0.000 0.898 221 Q HN 0.382 nan 8.270 nan 0.000 0.426 222 D N 0.400 120.848 120.400 0.081 0.000 2.123 222 D HA -0.157 4.482 4.640 -0.000 0.000 0.196 222 D C 1.835 178.189 176.300 0.089 0.000 0.992 222 D CA 0.969 55.048 54.000 0.131 0.000 0.833 222 D CB -0.035 40.822 40.800 0.096 0.000 0.954 222 D HN 0.173 nan 8.370 nan 0.000 0.455 223 E N 0.697 120.935 120.200 0.063 0.000 2.051 223 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 223 E C 2.005 178.646 176.600 0.069 0.000 0.991 223 E CA 0.556 56.999 56.400 0.072 0.000 0.799 223 E CB -0.314 29.416 29.700 0.051 0.000 0.748 223 E HN 0.505 nan 8.360 nan 0.000 0.449 224 E N 0.435 120.655 120.200 0.033 0.000 2.085 224 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 224 E C 1.139 177.769 176.600 0.051 0.000 0.994 224 E CA 0.147 56.561 56.400 0.024 0.000 0.801 224 E CB -0.034 29.652 29.700 -0.023 0.000 0.743 224 E HN -0.013 nan 8.360 nan 0.000 0.453 228 A N 0.388 123.273 122.820 0.109 0.000 1.930 228 A HA -0.121 4.198 4.320 -0.000 0.000 0.217 228 A C 1.671 179.303 177.584 0.079 0.000 1.175 228 A CA 1.397 53.481 52.037 0.078 0.000 0.627 228 A CB -0.637 18.400 19.000 0.061 0.000 0.815 228 A HN 0.504 nan 8.150 nan 0.000 0.443 229 Y N -0.845 119.425 120.300 -0.051 0.000 2.163 229 Y HA -0.118 4.432 4.550 -0.000 0.000 0.288 229 Y C 1.675 177.504 175.900 -0.118 0.000 1.136 229 Y CA 1.776 59.790 58.100 -0.143 0.000 1.147 229 Y CB -0.263 37.996 38.460 -0.335 0.000 0.987 229 Y HN 0.258 nan 8.280 nan 0.000 0.509 230 F N -0.148 119.837 119.950 0.059 0.000 2.664 230 F HA 0.256 4.783 4.527 -0.000 0.000 0.296 230 F C 2.051 177.826 175.800 -0.041 0.000 1.125 230 F CA 0.800 58.787 58.000 -0.022 0.000 1.444 230 F CB -0.415 38.646 39.000 0.102 0.000 1.114 230 F HN 0.160 nan 8.300 nan 0.000 0.576 231 G N 0.126 109.015 108.800 0.148 0.000 2.147 231 G HA2 0.085 4.045 3.960 -0.000 0.000 0.244 231 G HA3 0.085 4.045 3.960 -0.000 0.000 0.244 231 G C 0.414 175.371 174.900 0.095 0.000 1.005 231 G CA 0.021 45.170 45.100 0.082 0.000 0.713 231 G HN 0.933 nan 8.290 nan 0.000 0.515 232 G N -1.492 107.395 108.800 0.145 0.000 2.387 232 G HA2 0.575 4.535 3.960 -0.000 0.000 0.294 232 G HA3 0.575 4.535 3.960 -0.000 0.000 0.294 232 G C -0.692 174.290 174.900 0.137 0.000 1.509 232 G CA 0.095 45.258 45.100 0.104 0.000 0.806 232 G HN 0.699 nan 8.290 nan 0.000 0.546 233 E N 0.199 120.451 120.200 0.087 0.000 2.452 233 E HA 0.418 4.768 4.350 -0.000 0.000 0.261 233 E C 1.024 177.662 176.600 0.064 0.000 0.987 233 E CA 0.173 56.627 56.400 0.090 0.000 0.926 233 E CB 0.657 30.387 29.700 0.050 0.000 0.934 233 E HN 0.856 nan 8.360 nan 0.000 0.452 234 A N 5.078 127.973 122.820 0.124 0.000 2.492 234 A HA 0.126 4.446 4.320 -0.000 0.000 0.236 234 A C 0.094 177.634 177.584 -0.074 0.000 1.078 234 A CA 0.280 52.321 52.037 0.007 0.000 0.773 234 A CB 0.427 19.560 19.000 0.222 0.000 1.023 234 A HN 0.728 nan 8.150 nan 0.000 0.504 235 R N 0.992 121.390 120.500 -0.171 0.000 2.758 235 R HA 0.351 4.691 4.340 -0.000 0.000 0.265 235 R C -2.051 174.215 176.300 -0.056 0.000 1.016 235 R CA -1.833 54.200 56.100 -0.112 0.000 1.040 235 R CB 0.579 30.785 30.300 -0.158 0.000 1.152 235 R HN 0.398 nan 8.270 nan 0.000 0.503 236 P HA -0.160 nan 4.420 nan 0.000 0.219 236 P C 0.731 178.036 177.300 0.008 0.000 1.146 236 P CA 1.333 64.438 63.100 0.008 0.000 0.808 236 P CB 0.210 31.903 31.700 -0.011 0.000 0.779 237 A N -0.475 122.324 122.820 -0.035 0.000 1.930 237 A HA -0.139 4.181 4.320 -0.000 0.000 0.215 237 A C 2.110 179.683 177.584 -0.019 0.000 1.176 237 A CA 1.200 53.213 52.037 -0.041 0.000 0.632 237 A CB -0.839 18.115 19.000 -0.077 0.000 0.819 237 A HN 0.136 nan 8.150 nan 0.000 0.445 238 E N -0.517 119.665 120.200 -0.029 0.000 2.015 238 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 238 E C 2.300 178.954 176.600 0.090 0.000 0.991 238 E CA 1.010 57.432 56.400 0.037 0.000 0.802 238 E CB -0.210 29.412 29.700 -0.130 0.000 0.759 238 E HN 0.529 nan 8.360 nan 0.000 0.447 239 R N 0.518 121.056 120.500 0.063 0.000 2.103 239 R HA -0.164 4.176 4.340 -0.000 0.000 0.242 239 R C 2.374 178.621 176.300 -0.090 0.000 1.142 239 R CA 1.706 57.825 56.100 0.032 0.000 0.960 239 R CB -0.531 29.810 30.300 0.069 0.000 0.858 239 R HN 0.248 nan 8.270 nan 0.000 0.439 240 G N 0.153 108.938 108.800 -0.025 0.000 2.442 240 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.219 240 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.219 240 G C 1.502 176.310 174.900 -0.153 0.000 1.141 240 G CA 0.661 45.715 45.100 -0.076 0.000 0.763 240 G HN 0.321 nan 8.290 nan 0.000 0.554 241 R N -0.493 119.948 120.500 -0.098 0.000 2.075 241 R HA 0.018 4.358 4.340 -0.000 0.000 0.232 241 R C 2.763 178.977 176.300 -0.144 0.000 1.126 241 R CA 1.027 57.029 56.100 -0.163 0.000 0.963 241 R CB -0.346 29.952 30.300 -0.004 0.000 0.858 241 R HN 0.299 nan 8.270 nan 0.000 0.435 242 V N 0.162 120.065 119.914 -0.018 0.000 2.255 242 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 242 V C 2.274 178.323 176.094 -0.075 0.000 1.051 242 V CA 1.748 64.048 62.300 -0.001 0.000 1.018 242 V CB -0.431 31.378 31.823 -0.024 0.000 0.641 242 V HN 0.138 nan 8.190 nan 0.000 0.445 243 V N -0.239 119.575 119.914 -0.165 0.000 2.392 243 V HA -0.252 3.868 4.120 -0.000 0.000 0.249 243 V C 2.353 178.459 176.094 0.020 0.000 1.059 243 V CA 1.698 63.916 62.300 -0.137 0.000 1.051 243 V CB -0.567 31.029 31.823 -0.378 0.000 0.658 243 V HN 0.389 nan 8.190 nan 0.000 0.455 244 I N -0.713 119.805 120.570 -0.086 0.000 2.208 244 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 244 I C 2.444 178.559 176.117 -0.004 0.000 1.097 244 I CA 2.007 63.279 61.300 -0.047 0.000 1.363 244 I CB -1.059 36.771 38.000 -0.285 0.000 1.051 244 I HN 0.315 nan 8.210 nan 0.000 0.413 245 Y N 1.104 121.432 120.300 0.046 0.000 2.314 245 Y HA -0.134 4.416 4.550 -0.000 0.000 0.293 245 Y C 2.520 178.303 175.900 -0.194 0.000 1.129 245 Y CA 0.742 58.815 58.100 -0.046 0.000 1.201 245 Y CB -0.819 37.565 38.460 -0.127 0.000 0.999 245 Y HN 0.133 nan 8.280 nan 0.000 0.541 246 K N 0.470 120.851 120.400 -0.032 0.000 2.059 246 K HA -0.147 4.173 4.320 -0.000 0.000 0.212 246 K C 1.372 177.943 176.600 -0.048 0.000 1.050 246 K CA 0.979 57.209 56.287 -0.096 0.000 0.927 246 K CB -0.469 31.983 32.500 -0.079 0.000 0.714 246 K HN 0.229 nan 8.250 nan 0.000 0.447 250 D N 1.209 121.688 120.400 0.131 0.000 2.123 250 D HA -0.111 4.529 4.640 -0.000 0.000 0.196 250 D C 1.735 178.162 176.300 0.212 0.000 0.992 250 D CA 1.726 55.815 54.000 0.148 0.000 0.833 250 D CB -0.313 40.498 40.800 0.018 0.000 0.954 250 D HN 0.515 nan 8.370 nan 0.000 0.455 251 L N 0.582 121.902 121.223 0.161 0.000 2.017 251 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 251 L C 2.205 179.217 176.870 0.236 0.000 1.073 251 L CA 1.245 56.197 54.840 0.186 0.000 0.745 251 L CB -0.790 41.344 42.059 0.125 0.000 0.894 251 L HN 0.016 nan 8.230 nan 0.000 0.432 252 L N -0.999 120.340 121.223 0.193 0.000 1.971 252 L HA -0.245 4.095 4.340 -0.000 0.000 0.215 252 L C 2.197 179.170 176.870 0.171 0.000 1.072 252 L CA 2.271 57.179 54.840 0.113 0.000 0.758 252 L CB -1.010 41.022 42.059 -0.045 0.000 0.889 252 L HN 0.390 nan 8.230 nan 0.000 0.433 253 W N -0.595 120.889 121.300 0.307 0.000 2.388 253 W HA -0.145 4.515 4.660 -0.000 0.000 0.294 253 W C 2.527 179.333 176.519 0.477 0.000 1.212 253 W CA 1.358 58.921 57.345 0.364 0.000 1.271 253 W CB -0.873 28.748 29.460 0.268 0.000 1.126 253 W HN 0.075 nan 8.180 nan 0.000 0.535 254 T N 1.413 116.302 114.554 0.558 0.000 2.635 254 T HA -0.253 4.097 4.350 -0.000 0.000 0.267 254 T C 1.814 176.758 174.700 0.406 0.000 1.040 254 T CA 1.762 64.144 62.100 0.470 0.000 1.156 254 T CB -0.677 68.453 68.868 0.436 0.000 0.863 254 T HN 0.067 nan 8.240 nan 0.000 0.430 255 L N -0.917 120.521 121.223 0.359 0.000 2.046 255 L HA -0.100 4.239 4.340 -0.000 0.000 0.208 255 L C 2.432 179.334 176.870 0.053 0.000 1.077 255 L CA 1.541 56.537 54.840 0.259 0.000 0.747 255 L CB -0.530 41.736 42.059 0.344 0.000 0.896 255 L HN 0.433 nan 8.230 nan 0.000 0.432 256 W N 1.115 122.306 121.300 -0.181 0.000 2.338 256 W HA -0.161 4.499 4.660 -0.000 0.000 0.304 256 W C 2.297 178.707 176.519 -0.182 0.000 1.212 256 W CA 1.761 58.850 57.345 -0.427 0.000 1.264 256 W CB -0.464 28.894 29.460 -0.171 0.000 1.142 256 W HN 0.067 nan 8.180 nan 0.000 0.512 257 G N 0.364 109.336 108.800 0.285 0.000 2.432 257 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.219 257 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.219 257 G C 1.255 176.083 174.900 -0.122 0.000 1.135 257 G CA 1.160 46.335 45.100 0.125 0.000 0.767 257 G HN 0.230 nan 8.290 nan 0.000 0.550 258 L N 0.857 122.049 121.223 -0.052 0.000 2.093 258 L HA 0.037 4.377 4.340 -0.000 0.000 0.208 258 L C 2.697 179.409 176.870 -0.265 0.000 1.085 258 L CA 0.741 55.513 54.840 -0.114 0.000 0.755 258 L CB -0.406 41.621 42.059 -0.053 0.000 0.904 258 L HN 0.111 nan 8.230 nan 0.000 0.435 259 I N -0.742 119.596 120.570 -0.387 0.000 2.286 259 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 259 I C 2.406 178.156 176.117 -0.612 0.000 1.115 259 I CA 1.054 62.074 61.300 -0.467 0.000 1.392 259 I CB -1.080 36.589 38.000 -0.552 0.000 1.065 259 I HN 0.363 nan 8.210 nan 0.000 0.418 260 Q N 0.707 119.939 119.800 -0.948 0.000 2.119 260 Q HA -0.069 4.271 4.340 -0.000 0.000 0.201 260 Q C 2.548 178.064 176.000 -0.807 0.000 0.972 260 Q CA 1.677 56.746 55.803 -1.222 0.000 0.847 260 Q CB -1.175 26.071 28.738 -2.487 0.000 0.903 260 Q HN 0.574 nan 8.270 nan 0.000 0.433 261 L N 0.113 121.027 121.223 -0.515 0.000 2.083 261 L HA 0.130 4.470 4.340 -0.000 0.000 0.209 261 L C 2.477 179.245 176.870 -0.171 0.000 1.083 261 L CA 2.325 57.054 54.840 -0.183 0.000 0.752 261 L CB -1.890 40.137 42.059 -0.053 0.000 0.899 261 L HN 0.344 nan 8.230 nan 0.000 0.433 262 A N -0.708 121.983 122.820 -0.214 0.000 2.016 262 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 262 A C 1.940 179.423 177.584 -0.167 0.000 1.162 262 A CA 1.207 53.145 52.037 -0.165 0.000 0.662 262 A CB -0.493 18.411 19.000 -0.159 0.000 0.812 262 A HN 0.685 nan 8.150 nan 0.000 0.450 263 N N 0.631 119.191 118.700 -0.233 0.000 2.336 263 N HA 0.046 4.786 4.740 -0.000 0.000 0.189 263 N C -0.632 174.776 175.510 -0.171 0.000 1.113 263 N CA 0.450 53.376 53.050 -0.207 0.000 0.858 263 N CB 0.061 38.389 38.487 -0.265 0.000 0.970 263 N HN 0.313 nan 8.380 nan 0.000 0.471 264 D N 0.326 120.635 120.400 -0.152 0.000 2.751 264 D HA -0.210 4.430 4.640 -0.000 0.000 0.233 264 D C -0.247 176.019 176.300 -0.057 0.000 1.149 264 D CA 0.561 54.516 54.000 -0.076 0.000 0.682 264 D CB -1.599 39.173 40.800 -0.046 0.000 1.068 264 D HN 0.297 nan 8.370 nan 0.000 0.429 265 N N 1.168 119.786 118.700 -0.136 0.000 2.414 265 N HA 0.034 4.774 4.740 -0.000 0.000 0.268 265 N C -1.798 173.817 175.510 0.174 0.000 1.286 265 N CA -0.973 52.046 53.050 -0.053 0.000 0.896 265 N CB 0.867 39.204 38.487 -0.251 0.000 1.093 265 N HN 0.010 nan 8.380 nan 0.000 0.480 266 P HA 0.134 nan 4.420 nan 0.000 0.256 266 P C 1.026 178.389 177.300 0.105 0.000 1.384 266 P CA 0.064 63.233 63.100 0.114 0.000 0.879 266 P CB -0.195 31.540 31.700 0.058 0.000 1.403 267 V N -0.228 119.798 119.914 0.187 0.000 2.720 267 V HA -0.121 3.998 4.120 -0.000 0.000 0.256 267 V C 0.874 176.915 176.094 -0.088 0.000 1.082 267 V CA 2.333 64.697 62.300 0.106 0.000 1.101 267 V CB -0.981 30.976 31.823 0.224 0.000 0.693 267 V HN 0.328 nan 8.190 nan 0.000 0.479 268 D N -3.833 116.384 120.400 -0.305 0.000 2.827 268 D HA 0.197 4.837 4.640 -0.000 0.000 0.336 268 D C -1.191 174.794 176.300 -0.525 0.000 1.374 268 D CA -0.283 53.452 54.000 -0.442 0.000 0.794 268 D CB 0.058 40.573 40.800 -0.474 0.000 1.364 268 D HN -0.067 nan 8.370 nan 0.000 0.464 269 D N -0.229 119.966 120.400 -0.342 0.000 2.508 269 D HA 0.193 4.833 4.640 -0.000 0.000 0.224 269 D C 0.083 176.288 176.300 -0.157 0.000 1.171 269 D CA -0.276 53.623 54.000 -0.169 0.000 1.006 269 D CB -0.504 40.257 40.800 -0.066 0.000 1.073 269 D HN 0.325 nan 8.370 nan 0.000 0.513 270 F N 1.981 121.935 119.950 0.006 0.000 2.186 270 F HA -0.079 4.448 4.527 -0.000 0.000 0.299 270 F C 2.832 178.670 175.800 0.064 0.000 1.090 270 F CA 1.410 59.420 58.000 0.017 0.000 1.307 270 F CB -0.675 38.263 39.000 -0.104 0.000 1.019 270 F HN 0.401 nan 8.300 nan 0.000 0.489 271 R N 0.553 121.161 120.500 0.180 0.000 2.170 271 R HA -0.029 4.311 4.340 -0.000 0.000 0.242 271 R C 2.143 178.504 176.300 0.102 0.000 1.145 271 R CA 1.610 57.774 56.100 0.106 0.000 0.984 271 R CB -1.873 28.460 30.300 0.056 0.000 0.869 271 R HN 0.405 nan 8.270 nan 0.000 0.455 272 A N -0.893 121.990 122.820 0.105 0.000 1.844 272 A HA 0.102 4.422 4.320 -0.000 0.000 0.212 272 A C 2.216 179.889 177.584 0.148 0.000 1.221 272 A CA 1.138 53.232 52.037 0.094 0.000 0.607 272 A CB -0.835 18.199 19.000 0.057 0.000 0.878 272 A HN 0.632 nan 8.150 nan 0.000 0.451 273 Y N 1.045 121.371 120.300 0.043 0.000 2.062 273 Y HA -0.333 4.217 4.550 -0.000 0.000 0.276 273 Y C 2.661 178.658 175.900 0.162 0.000 1.189 273 Y CA 2.183 60.335 58.100 0.087 0.000 1.130 273 Y CB -0.564 37.953 38.460 0.095 0.000 0.959 273 Y HN 0.329 nan 8.280 nan 0.000 0.499 274 A N 0.049 123.129 122.820 0.432 0.000 1.865 274 A HA -0.237 4.082 4.320 -0.000 0.000 0.217 274 A C 1.989 179.700 177.584 0.211 0.000 1.191 274 A CA 2.134 54.372 52.037 0.336 0.000 0.623 274 A CB -1.017 18.152 19.000 0.281 0.000 0.826 274 A HN 0.584 nan 8.150 nan 0.000 0.444 275 D N -0.468 120.023 120.400 0.152 0.000 2.178 275 D HA -0.069 4.571 4.640 -0.000 0.000 0.201 275 D C 2.033 178.416 176.300 0.139 0.000 0.980 275 D CA 1.351 55.430 54.000 0.132 0.000 0.842 275 D CB -0.650 40.199 40.800 0.082 0.000 0.948 275 D HN 0.449 nan 8.370 nan 0.000 0.472 276 G N 0.901 109.745 108.800 0.073 0.000 2.464 276 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.214 276 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.214 276 G C 1.637 176.542 174.900 0.008 0.000 1.218 276 G CA 0.328 45.437 45.100 0.015 0.000 0.794 276 G HN 0.219 nan 8.290 nan 0.000 0.542 277 R N -0.723 119.758 120.500 -0.032 0.000 2.120 277 R HA -0.016 4.324 4.340 -0.000 0.000 0.234 277 R C 2.300 178.643 176.300 0.071 0.000 1.123 277 R CA 1.088 57.174 56.100 -0.024 0.000 0.975 277 R CB -0.489 29.777 30.300 -0.057 0.000 0.866 277 R HN 0.448 nan 8.270 nan 0.000 0.446 278 F N 1.552 121.515 119.950 0.022 0.000 2.098 278 F HA -0.067 4.460 4.527 -0.000 0.000 0.294 278 F C 2.411 178.215 175.800 0.006 0.000 1.107 278 F CA 1.321 59.343 58.000 0.037 0.000 1.234 278 F CB -0.359 38.685 39.000 0.074 0.000 1.002 278 F HN -0.042 nan 8.300 nan 0.000 0.472 279 A N 0.627 123.543 122.820 0.159 0.000 1.940 279 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 279 A C 2.342 179.874 177.584 -0.088 0.000 1.176 279 A CA 1.926 53.992 52.037 0.048 0.000 0.631 279 A CB -0.935 18.127 19.000 0.103 0.000 0.814 279 A HN 0.508 nan 8.150 nan 0.000 0.446 280 R N -0.730 119.722 120.500 -0.080 0.000 2.073 280 R HA -0.170 4.170 4.340 -0.000 0.000 0.234 280 R C 2.391 178.588 176.300 -0.171 0.000 1.134 280 R CA 1.830 57.869 56.100 -0.103 0.000 0.952 280 R CB -0.905 29.346 30.300 -0.082 0.000 0.850 280 R HN 0.619 nan 8.270 nan 0.000 0.433 281 C N 1.091 120.257 119.300 -0.223 0.000 2.413 281 C HA -0.117 4.343 4.460 -0.000 0.000 0.277 281 C C 2.711 177.461 174.990 -0.401 0.000 1.228 281 C CA 1.582 60.422 59.018 -0.296 0.000 1.731 281 C CB -0.891 26.664 27.740 -0.308 0.000 2.042 281 C HN 0.617 nan 8.230 nan 0.000 0.468 282 K N 0.482 120.565 120.400 -0.529 0.000 2.103 282 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 282 K C 2.158 178.587 176.600 -0.284 0.000 1.048 282 K CA 1.741 57.748 56.287 -0.466 0.000 0.930 282 K CB -0.414 31.779 32.500 -0.511 0.000 0.716 282 K HN 0.570 nan 8.250 nan 0.000 0.444 283 A N 1.564 124.253 122.820 -0.218 0.000 1.877 283 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 283 A C 1.286 178.770 177.584 -0.166 0.000 1.186 283 A CA 0.869 52.820 52.037 -0.143 0.000 0.620 283 A CB -0.589 18.353 19.000 -0.097 0.000 0.822 283 A HN 0.376 nan 8.150 nan 0.000 0.443 287 T N 0.163 114.721 114.554 0.006 0.000 2.930 287 T HA 0.123 4.473 4.350 -0.000 0.000 0.306 287 T C -1.549 173.210 174.700 0.099 0.000 1.045 287 T CA -1.157 60.975 62.100 0.053 0.000 1.134 287 T CB 0.938 69.846 68.868 0.068 0.000 0.961 287 T HN -0.193 nan 8.240 nan 0.000 0.545 288 P HA -0.015 nan 4.420 nan 0.000 0.223 288 P C 1.012 178.338 177.300 0.043 0.000 1.151 288 P CA 0.742 63.873 63.100 0.052 0.000 0.787 288 P CB 0.180 31.894 31.700 0.023 0.000 0.788 289 E N -0.601 119.629 120.200 0.050 0.000 2.085 289 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 289 E C 1.710 178.330 176.600 0.034 0.000 0.994 289 E CA 0.978 57.373 56.400 -0.008 0.000 0.801 289 E CB -1.119 28.618 29.700 0.063 0.000 0.743 289 E HN 0.201 nan 8.360 nan 0.000 0.453 290 F N 1.193 121.172 119.950 0.048 0.000 2.126 290 F HA -0.250 4.277 4.527 -0.000 0.000 0.299 290 F C 2.343 178.175 175.800 0.053 0.000 1.096 290 F CA 1.710 59.774 58.000 0.106 0.000 1.255 290 F CB -0.463 38.573 39.000 0.061 0.000 0.997 290 F HN 0.062 nan 8.300 nan 0.000 0.479 291 S N -0.114 115.625 115.700 0.065 0.000 2.399 291 S HA -0.207 4.262 4.470 -0.000 0.000 0.231 291 S C 2.183 176.715 174.600 -0.112 0.000 1.022 291 S CA 1.039 59.215 58.200 -0.039 0.000 0.983 291 S CB -0.699 62.520 63.200 0.031 0.000 0.803 291 S HN 0.458 nan 8.310 nan 0.000 0.480 292 R N 0.350 120.773 120.500 -0.129 0.000 2.081 292 R HA -0.041 4.299 4.340 -0.000 0.000 0.235 292 R C 2.369 178.547 176.300 -0.203 0.000 1.131 292 R CA 1.840 57.833 56.100 -0.178 0.000 0.960 292 R CB -0.434 29.725 30.300 -0.236 0.000 0.856 292 R HN 0.649 nan 8.270 nan 0.000 0.436 293 H N -0.586 118.389 119.070 -0.159 0.000 2.387 293 H HA -0.136 4.420 4.556 -0.000 0.000 0.299 293 H C 1.857 177.025 175.328 -0.266 0.000 1.090 293 H CA 1.247 57.175 56.048 -0.200 0.000 1.332 293 H CB 0.136 29.766 29.762 -0.220 0.000 1.386 293 H HN 0.064 nan 8.280 nan 0.000 0.516 294 L N 0.530 121.596 121.223 -0.261 0.000 2.005 294 L HA -0.080 4.259 4.340 -0.000 0.000 0.207 294 L C 2.465 179.256 176.870 -0.131 0.000 1.072 294 L CA 1.690 56.367 54.840 -0.271 0.000 0.744 294 L CB -0.819 41.033 42.059 -0.345 0.000 0.895 294 L HN 0.247 nan 8.230 nan 0.000 0.433 295 A N -0.703 122.053 122.820 -0.107 0.000 1.940 295 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 295 A C 2.406 179.962 177.584 -0.047 0.000 1.176 295 A CA 1.854 53.853 52.037 -0.062 0.000 0.631 295 A CB -1.084 17.880 19.000 -0.059 0.000 0.814 295 A HN 0.551 nan 8.150 nan 0.000 0.446 296 A N -0.746 122.041 122.820 -0.055 0.000 1.930 296 A HA 0.065 4.385 4.320 -0.000 0.000 0.217 296 A C 2.193 179.753 177.584 -0.040 0.000 1.175 296 A CA 1.622 53.634 52.037 -0.041 0.000 0.627 296 A CB -0.731 18.253 19.000 -0.026 0.000 0.815 296 A HN 0.369 nan 8.150 nan 0.000 0.443 297 V N 0.045 119.934 119.914 -0.042 0.000 2.358 297 V HA -0.109 4.011 4.120 -0.000 0.000 0.246 297 V C 1.773 177.888 176.094 0.034 0.000 1.047 297 V CA 1.456 63.739 62.300 -0.029 0.000 1.035 297 V CB -0.783 31.008 31.823 -0.054 0.000 0.658 297 V HN 0.559 nan 8.190 nan 0.000 0.452 300 G N 0.000 108.653 108.800 -0.245 0.000 5.446 300 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 300 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 300 G CA 0.000 44.798 45.100 -0.503 0.000 0.502 300 G HN 0.000 nan 8.290 nan 0.000 0.925